For BMRB entry 19264: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.109 4.682 RESID 2 (I): C 175.063 175.063 174.696 0.367 RESID 2 (I): CA 60.065 60.065 59.785 0.280 RESID 2 (I): CB 36.867 36.867 41.198 -4.331 RESID 2 (I): H 8.831 8.831 8.023 0.808 RESID 3 (V): N 123.354 123.354 123.742 -0.388 RESID 3 (V): C 173.617 173.617 173.894 -0.277 RESID 3 (V): CA 58.823 58.823 60.667 -1.845 RESID 3 (V): CB 34.329 34.329 36.481 -2.152 RESID 3 (V): H 8.860 8.860 8.979 -0.119 RESID 4 (Q): N 122.481 122.481 121.713 0.768 RESID 4 (Q): C 176.888 176.888 175.888 1.000 RESID 4 (Q): CA 54.550 54.550 54.420 0.130 RESID 4 (Q): CB 29.830 29.830 30.654 -0.824 RESID 4 (Q): H 8.296 8.296 8.559 -0.263 RESID 5 (N): N 124.947 124.947 123.976 0.971 RESID 5 (N): C 177.119 177.119 177.102 0.017 RESID 5 (N): CA 50.735 50.735 54.172 -3.438 RESID 5 (N): CB 38.044 38.044 38.950 -0.906 RESID 5 (N): H 8.826 8.826 8.794 0.032 RESID 6 (L): N 119.183 119.183 121.922 -2.739 RESID 6 (L): C 178.117 178.117 176.772 1.345 RESID 6 (L): CA 56.988 56.988 57.255 -0.267 RESID 6 (L): CB 40.486 40.486 41.913 -1.427 RESID 6 (L): H 8.105 8.105 8.548 -0.443 RESID 7 (Q): N 116.388 116.388 118.133 -1.745 RESID 7 (Q): C 176.227 176.227 176.311 -0.084 RESID 7 (Q): CA 55.791 55.791 55.535 0.256 RESID 7 (Q): CB 27.704 27.704 28.308 -0.604 RESID 7 (Q): H 7.501 7.501 7.943 -0.442 RESID 8 (G): N 108.183 108.183 107.549 0.634 RESID 8 (G): C 174.173 174.173 173.898 0.275 RESID 8 (G): CA 45.064 45.064 45.138 -0.074 RESID 8 (G): H 8.026 8.026 7.565 0.461 RESID 9 (Q): N 120.487 120.487 119.374 1.113 RESID 9 (Q): C 175.131 175.131 175.458 -0.327 RESID 9 (Q): CA 53.886 53.886 55.048 -1.162 RESID 9 (Q): CB 28.735 28.735 29.391 -0.656 RESID 9 (Q): H 7.851 7.851 8.025 -0.174 RESID 10 (M): N 121.210 121.210 122.692 -1.482 RESID 10 (M): C 175.932 175.932 176.002 -0.070 RESID 10 (M): CA 53.785 53.785 54.319 -0.534 RESID 10 (M): CB 30.347 30.347 31.021 -0.674 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.010 -3.594 RESID 11 (V): C 174.205 174.205 174.185 0.020 RESID 11 (V): CA 59.235 59.235 58.997 0.238 RESID 11 (V): CB 34.596 34.596 36.279 -1.683 RESID 11 (V): H 9.040 9.040 8.990 0.050 RESID 12 (H): N 121.909 121.909 123.454 -1.545 RESID 12 (H): CA 56.870 56.870 55.465 1.405 RESID 12 (H): CB 31.668 31.668 30.738 0.930 RESID 12 (H): H 8.642 8.642 8.458 0.184 RESID 13 (Q): N 126.082 126.082 126.933 -0.851 RESID 13 (Q): C 173.720 173.720 173.550 0.170 RESID 13 (Q): CA 53.626 53.626 53.845 -0.219 RESID 13 (Q): CB 31.475 31.475 30.799 0.676 RESID 13 (Q): H 7.896 7.896 7.835 0.061 RESID 14 (A): N 125.781 125.781 128.198 -2.417 RESID 14 (A): C 178.131 178.131 177.941 0.190 RESID 14 (A): CA 51.739 51.739 52.345 -0.606 RESID 14 (A): CB 18.009 18.009 19.542 -1.533 RESID 14 (A): H 8.247 8.247 8.117 0.130 RESID 15 (I): N 121.877 121.877 122.222 -0.345 RESID 15 (I): C 174.650 174.650 176.532 -1.882 RESID 15 (I): CA 61.603 61.603 61.883 -0.280 RESID 15 (I): CB 37.613 37.613 38.294 -0.681 RESID 15 (I): H 8.202 8.202 8.488 -0.286 RESID 16 (S): N 123.697 123.697 122.485 1.212 RESID 16 (S): C 174.298 174.298 174.307 -0.009 RESID 16 (S): CA 55.836 55.836 56.703 -0.867 RESID 16 (S): CB 63.057 63.057 64.235 -1.178 RESID 16 (S): H 8.384 8.384 8.412 -0.028 RESID 17 (P): C 178.827 178.827 178.264 0.563 RESID 17 (P): CA 64.869 64.869 65.262 -0.393 RESID 17 (P): CB 31.142 31.142 31.845 -0.703 RESID 18 (R): N 116.504 116.504 116.587 -0.083 RESID 18 (R): C 179.351 179.351 178.632 0.719 RESID 18 (R): CA 58.833 58.833 58.938 -0.105 RESID 18 (R): CB 28.926 28.926 29.556 -0.630 RESID 18 (R): H 7.897 7.897 7.651 0.246 RESID 19 (T): N 119.908 119.908 118.730 1.178 RESID 19 (T): C 175.817 175.817 176.586 -0.769 RESID 19 (T): CA 65.762 65.762 66.911 -1.149 RESID 19 (T): CB 67.762 67.762 68.490 -0.728 RESID 19 (T): H 7.618 7.618 7.393 0.225 RESID 20 (L): N 121.346 121.346 121.313 0.033 RESID 20 (L): C 178.591 178.591 178.872 -0.281 RESID 20 (L): CA 57.830 57.830 58.600 -0.770 RESID 20 (L): CB 40.426 40.426 41.701 -1.275 RESID 20 (L): H 7.956 7.956 8.418 -0.462 RESID 21 (N): N 116.331 116.331 117.607 -1.276 RESID 21 (N): C 177.526 177.526 177.632 -0.106 RESID 21 (N): CA 55.679 55.679 56.627 -0.948 RESID 21 (N): CB 37.657 37.657 38.193 -0.536 RESID 21 (N): H 8.517 8.517 8.338 0.179 RESID 22 (A): N 122.526 122.526 123.741 -1.215 RESID 22 (A): CA 54.428 54.428 55.121 -0.693 RESID 22 (A): CB 17.409 17.409 18.136 -0.727 RESID 22 (A): H 7.702 7.702 8.038 -0.336 RESID 23 (W): C 175.906 175.906 177.674 -1.768 RESID 23 (W): CA 58.122 58.122 60.175 -2.053 RESID 23 (W): CB 29.341 29.341 29.874 -0.533 RESID 24 (V): N 118.480 118.480 118.305 0.175 RESID 24 (V): C 178.306 178.306 177.875 0.431 RESID 24 (V): CA 66.097 66.097 66.080 0.017 RESID 24 (V): CB 30.675 30.675 31.229 -0.554 RESID 24 (V): H 8.221 8.221 8.143 0.078 RESID 25 (K): N 118.035 118.035 121.491 -3.456 RESID 25 (K): C 178.704 178.704 178.657 0.047 RESID 25 (K): CA 58.386 58.386 59.416 -1.030 RESID 25 (K): CB 30.792 30.792 32.323 -1.531 RESID 25 (K): H 7.698 7.698 7.527 0.171 RESID 26 (V): C 177.469 177.469 177.807 -0.338 RESID 26 (V): CA 65.601 65.601 66.802 -1.201 RESID 27 (V): N 120.533 120.533 118.883 1.650 RESID 27 (V): C 179.017 179.017 177.761 1.256 RESID 27 (V): CA 65.302 65.302 66.139 -0.837 RESID 27 (V): CB 29.846 29.846 30.770 -0.924 RESID 27 (V): H 7.246 7.246 7.391 -0.145 RESID 28 (E): N 119.999 119.999 118.992 1.007 RESID 28 (E): C 178.548 178.548 179.170 -0.622 RESID 28 (E): CA 58.829 58.829 59.320 -0.491 RESID 28 (E): CB 28.996 28.996 29.532 -0.536 RESID 28 (E): H 8.163 8.163 7.563 0.600 RESID 29 (E): N 116.358 116.358 118.488 -2.130 RESID 29 (E): C 178.425 178.425 178.783 -0.358 RESID 29 (E): CA 58.042 58.042 58.106 -0.064 RESID 29 (E): CB 29.953 29.953 30.302 -0.349 RESID 29 (E): H 8.002 8.002 8.026 -0.024 RESID 30 (K): N 115.943 115.943 120.046 -4.103 RESID 30 (K): C 176.723 176.723 175.733 0.990 RESID 30 (K): CA 54.979 54.979 54.080 0.899 RESID 30 (K): CB 31.428 31.428 29.905 1.523 RESID 30 (K): H 8.310 8.310 8.310 0.000 RESID 31 (A): N 123.665 123.665 123.528 0.137 RESID 31 (A): C 174.015 174.015 176.941 -2.926 RESID 31 (A): CA 52.642 52.642 54.525 -1.883 RESID 31 (A): CB 16.588 16.588 18.044 -1.456 RESID 31 (A): H 7.781 7.781 7.318 0.463 RESID 32 (F): N 113.862 113.862 113.709 0.153 RESID 32 (F): C 174.661 174.661 174.368 0.293 RESID 32 (F): CA 57.609 57.609 54.459 3.150 RESID 32 (F): CB 36.578 36.578 37.707 -1.129 RESID 32 (F): H 7.179 7.179 7.186 -0.007 RESID 33 (S): N 114.864 114.864 119.751 -4.887 RESID 33 (S): C 173.330 173.330 174.796 -1.466 RESID 33 (S): CA 56.575 56.575 56.438 0.137 RESID 33 (S): CB 62.710 62.710 63.000 -0.290 RESID 33 (S): H 7.105 7.105 7.520 -0.415 RESID 34 (P): C 178.587 178.587 178.429 0.158 RESID 34 (P): CA 65.758 65.758 65.443 0.315 RESID 34 (P): CB 30.853 30.853 31.864 -1.011 RESID 35 (E): N 116.240 116.240 115.730 0.510 RESID 35 (E): C 177.344 177.344 178.511 -1.167 RESID 35 (E): CA 58.325 58.325 58.995 -0.670 RESID 35 (E): CB 28.896 28.896 28.656 0.240 RESID 35 (E): H 8.506 8.506 8.774 -0.268 RESID 36 (V): N 117.206 117.206 119.770 -2.564 RESID 36 (V): C 176.812 176.812 177.998 -1.186 RESID 36 (V): CA 64.643 64.643 66.164 -1.521 RESID 36 (V): CB 30.708 30.708 31.260 -0.552 RESID 36 (V): H 8.179 8.179 8.040 0.139 RESID 37 (I): N 119.576 119.576 120.530 -0.954 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.031 34.031 35.469 -1.438 RESID 37 (I): H 7.438 7.438 7.534 -0.096 RESID 38 (P): C 180.208 180.208 178.865 1.343 RESID 38 (P): CA 64.991 64.991 66.031 -1.040 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.182 -0.769 RESID 39 (M): C 177.328 177.328 178.428 -1.100 RESID 39 (M): CA 57.774 57.774 57.593 0.181 RESID 39 (M): CB 31.107 31.107 31.792 -0.685 RESID 39 (M): H 7.024 7.024 7.617 -0.593 RESID 40 (F): N 120.989 120.989 121.150 -0.161 RESID 40 (F): C 178.739 178.739 177.330 1.409 RESID 40 (F): CA 61.458 61.458 61.566 -0.108 RESID 40 (F): CB 37.571 37.571 38.751 -1.180 RESID 40 (F): H 8.736 8.736 8.885 -0.149 RESID 41 (S): N 114.834 114.834 114.600 0.234 RESID 41 (S): C 175.784 175.784 175.440 0.344 RESID 41 (S): CA 61.979 61.979 60.838 1.141 RESID 41 (S): H 8.329 8.329 7.994 0.335 RESID 42 (A): N 122.458 122.458 122.748 -0.290 RESID 42 (A): C 180.324 180.324 180.222 0.102 RESID 42 (A): CA 54.372 54.372 54.644 -0.272 RESID 42 (A): CB 17.418 17.418 18.884 -1.466 RESID 42 (A): H 7.710 7.710 7.431 0.279 RESID 44 (S): N 109.668 109.668 109.475 0.193 RESID 44 (S): C 174.789 174.789 174.246 0.543 RESID 44 (S): CA 57.032 57.032 57.056 -0.024 RESID 44 (S): CB 62.801 62.801 63.033 -0.233 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.623 1.999 RESID 45 (E): C 178.227 178.227 177.674 0.553 RESID 45 (E): CA 57.752 57.752 57.544 0.208 RESID 45 (E): CB 28.288 28.288 29.539 -1.251 RESID 45 (E): H 7.015 7.015 7.187 -0.172 RESID 46 (G): N 115.828 115.828 112.228 3.600 RESID 46 (G): C 174.318 174.318 173.774 0.544 RESID 46 (G): CA 45.438 45.438 45.269 0.169 RESID 46 (G): H 9.212 9.212 8.568 0.644 RESID 47 (A): N 120.284 120.284 124.909 -4.625 RESID 47 (A): C 178.457 178.457 177.286 1.171 RESID 47 (A): CA 52.699 52.699 52.027 0.672 RESID 47 (A): CB 19.291 19.291 19.435 -0.144 RESID 47 (A): H 7.416 7.416 7.508 -0.092 RESID 48 (T): N 109.449 109.449 116.001 -6.552 RESID 48 (T): C 174.625 174.625 174.723 -0.098 RESID 48 (T): CA 59.499 59.499 60.274 -0.775 RESID 48 (T): CB 68.913 68.913 68.428 0.485 RESID 48 (T): H 8.718 8.718 8.032 0.686 RESID 49 (P): C 176.943 176.943 178.489 -1.546 RESID 49 (P): CA 66.751 66.751 66.411 0.340 RESID 49 (P): CB 29.736 29.736 31.617 -1.881 RESID 50 (Q): N 116.424 116.424 117.333 -0.909 RESID 50 (Q): C 178.919 178.919 177.915 1.004 RESID 50 (Q): CA 59.693 59.693 59.074 0.619 RESID 50 (Q): CB 28.084 28.084 28.030 0.054 RESID 50 (Q): H 8.342 8.342 7.890 0.452 RESID 51 (D): N 120.826 120.826 120.745 0.081 RESID 51 (D): C 178.224 178.224 179.031 -0.807 RESID 51 (D): CA 57.228 57.228 57.308 -0.080 RESID 51 (D): CB 40.617 40.617 40.449 0.168 RESID 51 (D): H 7.919 7.919 7.684 0.235 RESID 52 (L): N 120.317 120.317 120.027 0.290 RESID 52 (L): C 178.982 178.982 179.092 -0.110 RESID 52 (L): CA 57.690 57.690 57.981 -0.291 RESID 52 (L): CB 39.442 39.442 41.749 -2.307 RESID 52 (L): H 8.039 8.039 8.352 -0.313 RESID 53 (N): N 118.163 118.163 117.454 0.709 RESID 53 (N): C 178.149 178.149 177.599 0.550 RESID 53 (N): CA 56.040 56.040 56.177 -0.137 RESID 53 (N): CB 36.716 36.716 38.455 -1.739 RESID 53 (N): H 8.595 8.595 8.380 0.215 RESID 54 (T): N 120.183 120.183 118.033 2.150 RESID 54 (T): C 177.093 177.093 176.875 0.218 RESID 54 (T): CA 66.747 66.747 66.825 -0.078 RESID 54 (T): CB 67.605 67.605 68.793 -1.188 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.244 0.130 RESID 55 (M): C 179.477 179.477 179.407 0.070 RESID 55 (M): CA 59.922 59.922 59.570 0.352 RESID 55 (M): CB 32.091 32.091 32.571 -0.480 RESID 55 (M): H 7.905 7.905 7.996 -0.091 RESID 56 (L): N 121.034 121.034 120.948 0.086 RESID 56 (L): C 178.977 178.977 179.080 -0.103 RESID 56 (L): CA 57.690 57.690 58.171 -0.481 RESID 56 (L): CB 40.223 40.223 41.417 -1.194 RESID 56 (L): H 8.525 8.525 8.079 0.446 RESID 57 (N): N 116.447 116.447 117.495 -1.048 RESID 57 (N): C 177.102 177.102 177.282 -0.180 RESID 57 (N): CA 54.773 54.773 56.337 -1.564 RESID 57 (N): CB 37.490 37.490 38.623 -1.133 RESID 57 (N): H 8.375 8.375 8.568 -0.193 RESID 58 (T): N 111.724 111.724 115.121 -3.397 RESID 58 (T): C 174.958 174.958 175.924 -0.966 RESID 58 (T): CA 63.653 63.653 65.254 -1.601 RESID 58 (T): CB 68.986 68.986 69.125 -0.139 RESID 58 (T): H 7.483 7.483 7.824 -0.341 RESID 59 (V): N 120.153 120.153 115.086 5.067 RESID 59 (V): C 175.994 175.994 176.985 -0.991 RESID 59 (V): CA 62.564 62.564 60.506 2.058 RESID 59 (V): CB 30.523 30.523 31.797 -1.274 RESID 59 (V): H 7.307 7.307 7.493 -0.186 RESID 60 (G): N 113.309 113.309 110.658 2.651 RESID 60 (G): C 174.472 174.472 175.302 -0.830 RESID 60 (G): CA 44.892 44.892 47.250 -2.358 RESID 60 (G): H 8.197 8.197 7.548 0.649 RESID 61 (G): N 108.981 108.981 108.482 0.499 RESID 61 (G): C 173.931 173.931 175.374 -1.443 RESID 61 (G): CA 44.938 44.938 45.988 -1.050 RESID 61 (G): H 8.205 8.205 8.372 -0.167 RESID 62 (H): N 119.423 119.423 122.216 -2.793 RESID 62 (H): CA 55.375 55.375 56.018 -0.643 RESID 62 (H): CB 28.338 28.338 27.785 0.553 RESID 62 (H): H 8.249 8.249 7.765 0.484 RESID 63 (Q): N 120.112 120.112 124.970 -4.858 RESID 63 (Q): C 178.619 178.619 177.538 1.081 RESID 63 (Q): CA 60.016 60.016 59.655 0.361 RESID 63 (Q): CB 27.470 27.470 28.938 -1.468 RESID 63 (Q): H 8.312 8.312 7.930 0.382 RESID 64 (A): N 122.070 122.070 121.920 0.150 RESID 64 (A): C 180.645 180.645 179.277 1.368 RESID 64 (A): CA 54.363 54.363 54.893 -0.530 RESID 64 (A): CB 16.830 16.830 17.916 -1.086 RESID 64 (A): H 8.646 8.646 8.446 0.200 RESID 65 (A): N 122.101 122.101 121.853 0.248 RESID 65 (A): C 179.165 179.165 179.229 -0.064 RESID 65 (A): CA 54.323 54.323 54.901 -0.578 RESID 65 (A): CB 17.403 17.403 18.437 -1.034 RESID 65 (A): H 7.938 7.938 8.210 -0.272 RESID 66 (M): N 115.922 115.922 118.960 -3.038 RESID 66 (M): C 179.437 179.437 178.053 1.384 RESID 66 (M): CA 56.210 56.210 58.985 -2.775 RESID 66 (M): CB 29.680 29.680 32.556 -2.876 RESID 66 (M): H 8.328 8.328 8.473 -0.145 RESID 67 (Q): N 120.598 120.598 119.591 1.007 RESID 67 (Q): C 178.374 178.374 178.468 -0.094 RESID 67 (Q): CA 58.420 58.420 59.146 -0.726 RESID 67 (Q): CB 26.882 26.882 28.669 -1.787 RESID 67 (Q): H 8.174 8.174 8.142 0.032 RESID 68 (M): N 119.693 119.693 118.283 1.410 RESID 68 (M): C 179.669 179.669 179.036 0.633 RESID 68 (M): CA 58.406 58.406 57.606 0.800 RESID 68 (M): CB 31.717 31.717 32.061 -0.344 RESID 68 (M): H 7.557 7.557 7.742 -0.185 RESID 69 (L): N 123.248 123.248 120.033 3.215 RESID 69 (L): C 178.454 178.454 178.930 -0.476 RESID 69 (L): CA 58.521 58.521 58.031 0.490 RESID 69 (L): CB 40.712 40.712 41.163 -0.451 RESID 69 (L): H 8.287 8.287 8.487 -0.200 RESID 70 (K): N 119.528 119.528 120.426 -0.898 RESID 70 (K): C 178.891 178.891 178.707 0.184 RESID 70 (K): CA 59.369 59.369 60.334 -0.965 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.306 8.306 8.386 -0.080 RESID 71 (E): N 119.059 119.059 118.135 0.924 RESID 71 (E): C 179.464 179.464 179.257 0.207 RESID 71 (E): CA 59.103 59.103 59.377 -0.274 RESID 71 (E): CB 28.395 28.395 29.584 -1.189 RESID 71 (E): H 8.163 8.163 7.967 0.196 RESID 72 (T): N 117.976 117.976 117.383 0.593 RESID 72 (T): C 175.916 175.916 176.327 -0.411 RESID 72 (T): CA 66.907 66.907 67.318 -0.411 RESID 72 (T): CB 68.163 68.163 68.793 -0.630 RESID 72 (T): H 7.794 7.794 7.708 0.086 RESID 73 (I): N 122.293 122.293 121.362 0.931 RESID 73 (I): C 176.844 176.844 177.575 -0.731 RESID 73 (I): CA 65.347 65.347 66.051 -0.704 RESID 73 (I): CB 37.020 37.020 37.903 -0.883 RESID 73 (I): H 8.260 8.260 8.514 -0.254 RESID 74 (N): N 116.956 116.956 117.652 -0.696 RESID 74 (N): C 178.642 178.642 177.447 1.195 RESID 74 (N): CA 55.588 55.588 56.553 -0.965 RESID 74 (N): CB 37.023 37.023 38.352 -1.329 RESID 74 (N): H 8.165 8.165 8.530 -0.365 RESID 75 (E): N 122.128 122.128 120.307 1.821 RESID 75 (E): C 179.549 179.549 178.671 0.878 RESID 75 (E): CA 58.896 58.896 59.308 -0.412 RESID 75 (E): CB 28.408 28.408 29.403 -0.995 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 118.703 2.154 RESID 76 (E): C 179.419 179.419 178.451 0.968 RESID 76 (E): CA 57.647 57.647 58.256 -0.609 RESID 76 (E): CB 26.078 26.078 28.303 -2.225 RESID 76 (E): H 8.090 8.090 8.098 -0.008 RESID 77 (A): N 124.318 124.318 121.286 3.032 RESID 77 (A): C 178.886 178.886 179.596 -0.710 RESID 77 (A): CA 54.437 54.437 54.876 -0.439 RESID 77 (A): CB 16.640 16.640 17.988 -1.348 RESID 77 (A): H 8.246 8.246 7.928 0.318 RESID 78 (A): N 119.667 119.667 120.269 -0.602 RESID 78 (A): C 181.374 181.374 179.695 1.679 RESID 78 (A): CA 54.261 54.261 54.922 -0.661 RESID 78 (A): CB 16.777 16.777 18.253 -1.476 RESID 78 (A): H 7.439 7.439 7.641 -0.202 RESID 79 (E): N 121.472 121.472 118.490 2.982 RESID 79 (E): C 178.435 178.435 178.482 -0.047 RESID 79 (E): CA 58.099 58.099 58.588 -0.489 RESID 79 (E): CB 28.086 28.086 29.324 -1.238 RESID 79 (E): H 7.696 7.696 7.648 0.048 RESID 80 (W): N 121.572 121.572 122.977 -1.405 RESID 80 (W): C 179.617 179.617 177.852 1.765 RESID 80 (W): CA 61.361 61.361 60.748 0.613 RESID 80 (W): CB 28.839 28.839 29.579 -0.740 RESID 80 (W): H 8.413 8.413 8.855 -0.442 RESID 81 (D): N 120.002 120.002 119.533 0.469 RESID 81 (D): C 178.558 178.558 178.240 0.318 RESID 81 (D): CA 57.136 57.136 56.871 0.265 RESID 81 (D): CB 38.951 38.951 40.415 -1.464 RESID 81 (D): H 8.161 8.161 8.179 -0.018 RESID 82 (R): N 121.010 121.010 118.862 2.148 RESID 82 (R): C 178.218 178.218 178.564 -0.346 RESID 82 (R): CA 58.773 58.773 58.197 0.577 RESID 82 (R): CB 29.605 29.605 30.048 -0.443 RESID 82 (R): H 7.766 7.766 7.349 0.417 RESID 83 (L): N 117.107 117.107 117.250 -0.143 RESID 83 (L): C 176.303 176.303 176.785 -0.482 RESID 83 (L): CA 54.728 54.728 56.422 -1.694 RESID 83 (L): CB 41.570 41.570 42.476 -0.906 RESID 83 (L): H 7.525 7.525 7.688 -0.163 RESID 84 (H): N 117.358 117.358 115.715 1.643 RESID 84 (H): CA 52.667 52.667 52.649 0.018 RESID 84 (H): CB 26.492 26.492 28.605 -2.114 RESID 84 (H): H 7.603 7.603 7.691 -0.088 RESID 85 (P): C 177.121 177.121 176.577 0.544 RESID 85 (P): CA 62.693 62.693 62.471 0.222 RESID 85 (P): CB 30.970 30.970 32.353 -1.383 RESID 86 (V): N 121.059 121.059 119.945 1.114 RESID 86 (V): C 176.303 176.303 175.468 0.835 RESID 86 (V): CA 61.702 61.702 62.538 -0.836 RESID 86 (V): CB 31.957 31.957 32.458 -0.501 RESID 86 (V): H 8.126 8.126 8.275 -0.149 RESID 87 (H): N 125.415 125.415 125.238 0.177 RESID 87 (H): CA 55.425 55.425 55.220 0.205 RESID 87 (H): CB 29.192 29.192 29.995 -0.803 RESID 87 (H): H 8.746 8.746 8.414 0.332 RESID 88 (A): N 127.648 127.648 127.960 -0.312 RESID 88 (A): C 177.480 177.480 177.619 -0.139 RESID 88 (A): CA 51.855 51.855 52.616 -0.761 RESID 88 (A): CB 18.400 18.400 19.219 -0.819 RESID 88 (A): H 8.377 8.377 8.515 -0.138 RESID 89 (G): N 109.302 109.302 109.293 0.009 RESID 89 (G): C 171.236 171.236 173.019 -1.783 RESID 89 (G): CA 43.948 43.948 43.966 -0.018 RESID 89 (G): H 7.929 7.929 8.246 -0.317 RESID 90 (P): C 176.953 176.953 176.385 0.568 RESID 90 (P): CA 62.511 62.511 62.462 0.049 RESID 90 (P): CB 31.228 31.228 32.416 -1.188 RESID 91 (I): N 122.181 122.181 122.098 0.083 RESID 91 (I): C 175.776 175.776 176.124 -0.348 RESID 91 (I): CA 59.711 59.711 59.761 -0.050 RESID 91 (I): CB 37.679 37.679 37.871 -0.192 RESID 91 (I): H 8.239 8.239 8.201 0.038 RESID 92 (A): N 130.746 130.746 130.583 0.163 RESID 92 (A): C 175.049 175.049 176.953 -1.904 RESID 92 (A): CA 50.054 50.054 50.923 -0.869 RESID 92 (A): CB 17.059 17.059 18.511 -1.452 RESID 92 (A): H 8.260 8.260 8.368 -0.108 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.458 -0.878 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.768 8.507 RESID 94 (G): C 174.269 174.269 173.883 0.386 RESID 94 (G): CA 44.895 44.895 44.934 -0.039 RESID 94 (G): H 8.610 8.610 8.146 0.464 RESID 95 (Q): N 120.052 120.052 118.515 1.537 RESID 95 (Q): C 175.195 175.195 175.135 0.060 RESID 95 (Q): CA 54.175 54.175 54.373 -0.198 RESID 95 (Q): CB 28.925 28.925 31.466 -2.542 RESID 95 (Q): H 7.785 7.785 7.898 -0.113 RESID 96 (M): N 121.572 121.572 120.252 1.320 RESID 96 (M): C 176.072 176.072 175.396 0.676 RESID 96 (M): CA 54.297 54.297 54.159 0.138 RESID 96 (M): CB 33.491 33.491 35.036 -1.546 RESID 96 (M): H 8.414 8.414 8.389 0.025 RESID 97 (R): N 123.907 123.907 127.085 -3.178 RESID 97 (R): C 174.875 174.875 175.893 -1.018 RESID 97 (R): CA 54.851 54.851 56.455 -1.604 RESID 97 (R): CB 29.102 29.102 31.069 -1.967 RESID 97 (R): H 8.664 8.664 8.552 0.112 RESID 98 (E): N 123.482 123.482 125.473 -1.991 RESID 98 (E): C 174.698 174.698 174.646 0.052 RESID 98 (E): CA 53.830 53.830 54.720 -0.890 RESID 98 (E): CB 28.870 28.870 29.820 -0.950 RESID 98 (E): H 8.642 8.642 8.700 -0.058 RESID 99 (P): C 177.311 177.311 176.484 0.827 RESID 99 (P): CA 62.255 62.255 62.063 0.192 RESID 100 (R): N 122.208 122.208 120.450 1.758 RESID 100 (R): C 178.541 178.541 178.488 0.053 RESID 100 (R): CA 52.801 52.801 55.143 -2.342 RESID 100 (R): CB 29.642 29.642 31.798 -2.156 RESID 100 (R): H 9.697 9.697 8.904 0.793 RESID 101 (G): N 117.170 117.170 109.260 7.910 RESID 101 (G): C 176.082 176.082 176.073 0.009 RESID 101 (G): CA 48.020 48.020 47.350 0.670 RESID 101 (G): H 11.573 11.573 9.274 2.299 RESID 102 (S): N 115.094 115.094 115.553 -0.459 RESID 102 (S): C 176.937 176.937 175.808 1.129 RESID 102 (S): CA 60.434 60.434 61.144 -0.710 RESID 102 (S): CB 61.273 61.273 62.276 -1.003 RESID 102 (S): H 9.196 9.196 8.425 0.771 RESID 103 (D): N 123.328 123.328 123.771 -0.443 RESID 103 (D): C 179.792 179.792 178.057 1.735 RESID 103 (D): CA 56.436 56.436 57.024 -0.588 RESID 103 (D): CB 40.620 40.620 40.363 0.257 RESID 103 (D): H 7.310 7.310 7.338 -0.028 RESID 104 (I): N 126.102 126.102 119.031 7.071 RESID 104 (I): C 172.720 172.720 176.500 -3.780 RESID 104 (I): CA 65.307 65.307 63.976 1.331 RESID 104 (I): CB 35.733 35.733 37.403 -1.670 RESID 104 (I): H 7.372 7.372 7.414 -0.042 RESID 105 (A): N 112.554 112.554 118.237 -5.683 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.627 -1.527 RESID 105 (A): CB 17.583 17.583 19.120 -1.537 RESID 105 (A): H 6.904 6.904 7.531 -0.627 RESID 106 (G): N 102.538 102.538 106.864 -4.326 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.258 -0.360 RESID 107 (T): N 113.544 113.544 114.902 -1.358 RESID 107 (T): C 177.016 177.016 175.794 1.222 RESID 107 (T): CA 63.516 63.516 64.990 -1.474 RESID 107 (T): CB 68.163 68.163 68.905 -0.742 RESID 107 (T): H 8.163 8.163 7.923 0.240 RESID 108 (T): N 106.573 106.573 111.983 -5.410 RESID 108 (T): C 173.268 173.268 173.983 -0.715 RESID 108 (T): CA 60.605 60.605 61.763 -1.158 RESID 108 (T): CB 68.841 68.841 69.750 -0.909 RESID 108 (T): H 7.075 7.075 7.590 -0.515 RESID 109 (S): N 112.536 112.536 116.138 -3.602 RESID 109 (S): C 174.094 174.094 173.185 0.909 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.684 1.211 RESID 109 (S): H 7.060 7.060 7.914 -0.854 RESID 110 (T): N 113.004 113.004 116.831 -3.827 RESID 110 (T): C 175.876 175.876 175.452 0.424 RESID 110 (T): CA 59.162 59.162 61.651 -2.489 RESID 110 (T): CB 70.769 70.769 70.229 0.540 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.653 -2.686 RESID 111 (L): C 178.174 178.174 178.411 -0.237 RESID 111 (L): CA 56.860 56.860 57.998 -1.138 RESID 111 (L): CB 39.984 39.984 41.603 -1.619 RESID 111 (L): H 8.741 8.741 8.604 0.137 RESID 112 (Q): N 116.024 116.024 117.904 -1.880 RESID 112 (Q): C 179.694 179.694 177.982 1.712 RESID 112 (Q): CA 59.104 59.104 59.709 -0.605 RESID 112 (Q): CB 26.831 26.831 27.752 -0.921 RESID 112 (Q): H 8.081 8.081 8.736 -0.655 RESID 113 (E): N 121.141 121.141 118.674 2.467 RESID 113 (E): C 177.759 177.759 179.036 -1.277 RESID 113 (E): CA 58.358 58.358 59.575 -1.217 RESID 113 (E): CB 28.283 28.283 28.838 -0.555 RESID 113 (E): H 7.593 7.593 8.468 -0.875 RESID 114 (Q): N 118.198 118.198 119.530 -1.332 RESID 114 (Q): C 178.242 178.242 178.784 -0.542 RESID 114 (Q): CA 59.583 59.583 59.402 0.181 RESID 114 (Q): CB 26.944 26.944 28.906 -1.962 RESID 114 (Q): H 7.933 7.933 8.215 -0.282 RESID 115 (I): N 118.448 118.448 120.033 -1.585 RESID 115 (I): C 179.560 179.560 178.159 1.401 RESID 115 (I): CA 65.155 65.155 64.940 0.215 RESID 115 (I): CB 37.279 37.279 37.701 -0.422 RESID 115 (I): H 8.568 8.568 8.631 -0.063 RESID 116 (G): N 111.302 111.302 107.990 3.312 RESID 116 (G): C 176.050 176.050 176.778 -0.728 RESID 116 (G): CA 46.771 46.771 46.904 -0.133 RESID 116 (G): H 8.091 8.091 8.216 -0.125 RESID 117 (W): N 121.876 121.876 123.459 -1.583 RESID 117 (W): C 178.942 178.942 178.241 0.701 RESID 117 (W): CA 61.621 61.621 59.700 1.921 RESID 117 (W): CB 26.857 26.857 29.301 -2.444 RESID 117 (W): H 8.199 8.199 8.042 0.157 RESID 118 (M): N 116.528 116.528 117.673 -1.145 RESID 118 (M): C 177.384 177.384 177.266 0.118 RESID 118 (M): CA 59.275 59.275 58.847 0.428 RESID 118 (M): CB 33.959 33.959 33.042 0.916 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 109.260 -4.224 RESID 119 (T): C 173.698 173.698 174.471 -0.773 RESID 119 (T): CA 60.667 60.667 61.490 -0.824 RESID 119 (T): CB 69.513 69.513 69.644 -0.131 RESID 119 (T): H 7.840 7.840 7.838 0.002 RESID 120 (H): N 123.828 123.828 123.777 0.051 RESID 120 (H): CA 56.865 56.865 57.137 -0.272 RESID 120 (H): CB 28.064 28.064 31.141 -3.077 RESID 120 (H): H 7.160 7.160 7.756 -0.596 RESID 121 (N): N 119.862 119.862 120.525 -0.663 RESID 121 (N): C 172.676 172.676 173.925 -1.249 RESID 121 (N): CA 48.832 48.832 51.184 -2.353 RESID 121 (N): CB 39.097 39.097 38.458 0.639 RESID 121 (N): H 7.310 7.310 7.646 -0.336 RESID 123 (P): C 177.534 177.534 176.283 1.251 RESID 123 (P): CA 63.741 63.741 63.281 0.460 RESID 123 (P): CB 31.775 31.775 32.226 -0.451 RESID 124 (I): N 122.925 122.925 122.371 0.554 RESID 124 (I): C 176.283 176.283 174.700 1.583 RESID 124 (I): CA 58.730 58.730 58.009 0.721 RESID 124 (I): CB 37.233 37.233 38.360 -1.127 RESID 124 (I): H 8.174 8.174 8.551 -0.377 RESID 125 (P): C 176.868 176.868 176.958 -0.090 RESID 125 (P): CA 62.385 62.385 62.002 0.383 RESID 125 (P): CB 27.782 27.782 30.041 -2.260 RESID 126 (V): N 116.272 116.272 119.086 -2.814 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.540 -0.171 RESID 126 (V): CB 29.835 29.835 30.654 -0.819 RESID 126 (V): H 8.968 8.968 8.040 0.928 RESID 127 (G): N 106.453 106.453 108.293 -1.840 RESID 127 (G): C 174.703 174.703 175.628 -0.925 RESID 127 (G): CA 46.759 46.759 47.248 -0.489 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.059 -0.400 RESID 128 (E): C 179.564 179.564 178.795 0.769 RESID 128 (E): CA 57.803 57.803 58.973 -1.170 RESID 128 (E): CB 28.427 28.427 29.481 -1.054 RESID 128 (E): H 7.491 7.491 7.575 -0.084 RESID 129 (I): N 121.519 121.519 120.110 1.409 RESID 129 (I): C 176.160 176.160 177.345 -1.185 RESID 129 (I): CA 64.796 64.796 64.979 -0.183 RESID 129 (I): CB 37.048 37.048 37.614 -0.566 RESID 129 (I): H 7.994 7.994 7.948 0.046 RESID 130 (Y): N 117.160 117.160 119.496 -2.336 RESID 130 (Y): C 178.253 178.253 177.107 1.146 RESID 130 (Y): CA 55.169 55.169 59.825 -4.656 RESID 130 (Y): CB 35.832 35.832 37.799 -1.967 RESID 130 (Y): H 7.161 7.161 7.656 -0.495 RESID 131 (K): N 116.788 116.788 119.500 -2.712 RESID 131 (K): C 177.725 177.725 178.580 -0.855 RESID 131 (K): CA 59.987 59.987 59.766 0.221 RESID 131 (K): CB 31.065 31.065 32.166 -1.101 RESID 131 (K): H 7.892 7.892 7.823 0.069 RESID 132 (R): N 118.026 118.026 119.639 -1.613 RESID 132 (R): C 179.174 179.174 178.755 0.419 RESID 132 (R): CA 59.443 59.443 59.578 -0.134 RESID 132 (R): CB 28.352 28.352 30.024 -1.672 RESID 132 (R): H 7.443 7.443 7.781 -0.338 RESID 133 (W): N 122.221 122.221 118.590 3.631 RESID 133 (W): C 178.412 178.412 178.955 -0.543 RESID 133 (W): CA 57.964 57.964 58.892 -0.928 RESID 133 (W): CB 28.473 28.473 28.618 -0.145 RESID 133 (W): H 7.838 7.838 7.563 0.275 RESID 134 (I): N 119.651 119.651 120.013 -0.362 RESID 134 (I): C 178.206 178.206 178.269 -0.063 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.470 -0.571 RESID 134 (I): H 8.356 8.356 7.921 0.435 RESID 135 (I): N 121.563 121.563 120.018 1.545 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.374 0.372 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.131 0.590 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.040 0.322 RESID 136 (L): CB 40.278 40.278 41.376 -1.098 RESID 136 (L): H 8.195 8.195 8.220 -0.025 RESID 137 (G): N 108.300 108.300 106.766 1.534 RESID 137 (G): C 175.559 175.559 176.142 -0.583 RESID 137 (G): CA 47.114 47.114 47.164 -0.050 RESID 137 (G): H 8.104 8.104 7.999 0.105 RESID 138 (L): N 123.101 123.101 122.558 0.543 RESID 138 (L): C 178.850 178.850 178.634 0.216 RESID 138 (L): CA 57.568 57.568 57.749 -0.181 RESID 138 (L): CB 40.986 40.986 41.590 -0.604 RESID 138 (L): H 9.333 9.333 8.332 1.001 RESID 139 (N): N 117.852 117.852 117.659 0.193 RESID 139 (N): C 177.742 177.742 177.348 0.394 RESID 139 (N): CA 56.533 56.533 56.526 0.007 RESID 139 (N): CB 38.540 38.540 38.349 0.191 RESID 139 (N): H 8.600 8.600 8.326 0.274 RESID 140 (K): N 119.693 119.693 120.520 -0.827 RESID 140 (K): C 178.941 178.941 179.062 -0.121 RESID 140 (K): CA 59.532 59.532 58.506 1.026 RESID 140 (K): CB 31.590 31.590 32.016 -0.426 RESID 140 (K): H 7.498 7.498 7.562 -0.064 RESID 141 (I): N 120.496 120.496 120.504 -0.008 RESID 141 (I): C 178.242 178.242 177.548 0.694 RESID 141 (I): CA 64.715 64.715 65.604 -0.889 RESID 141 (I): CB 37.361 37.361 38.097 -0.736 RESID 141 (I): H 7.830 7.830 7.857 -0.027 RESID 142 (V): N 118.907 118.907 121.045 -2.138 RESID 142 (V): C 178.837 178.837 177.828 1.009 RESID 142 (V): CA 65.073 65.073 66.003 -0.930 RESID 142 (V): CB 30.815 30.815 31.995 -1.180 RESID 142 (V): H 8.405 8.405 8.237 0.168 RESID 143 (R): N 118.053 118.053 117.290 0.763 RESID 143 (R): C 177.905 177.905 178.853 -0.948 RESID 143 (R): CA 57.985 57.985 58.865 -0.880 RESID 143 (R): CB 29.022 29.022 30.335 -1.313 RESID 143 (R): H 7.497 7.497 8.044 -0.547 RESID 144 (M): N 117.938 117.938 119.378 -1.440 RESID 144 (M): C 177.038 177.038 176.760 0.278 RESID 144 (M): CA 57.002 57.002 58.044 -1.042 RESID 144 (M): CB 31.937 31.937 33.404 -1.467 RESID 144 (M): H 7.794 7.794 7.604 0.190 RESID 145 (Y): N 117.996 117.996 118.919 -0.923 RESID 145 (Y): C 175.823 175.823 173.608 2.215 RESID 145 (Y): CA 58.392 58.392 56.660 1.732 RESID 145 (Y): CB 38.055 38.055 37.845 0.210 RESID 145 (Y): H 7.957 7.957 7.794 0.163 RESID 146 (S): N 117.703 117.703 115.554 2.149 RESID 146 (S): CA 55.843 55.843 56.383 -0.541 RESID 146 (S): CB 62.819 62.819 64.810 -1.991 RESID 146 (S): H 7.816 7.816 7.625 0.191 RESID 147 (P): C 177.307 177.307 177.234 0.073 RESID 147 (P): CA 62.982 62.982 62.592 0.390 RESID 147 (P): CB 31.105 31.105 32.707 -1.602 RESID 148 (T): N 114.189 114.189 112.696 1.493 RESID 148 (T): C 174.384 174.384 174.203 0.181 RESID 148 (T): CA 61.754 61.754 62.312 -0.557 RESID 148 (T): CB 69.126 69.126 69.545 -0.419 RESID 148 (T): H 8.243 8.243 8.313 -0.070 RESID 149 (S): N 118.039 118.039 116.176 1.863 RESID 149 (S): C 176.049 176.049 172.906 3.143 RESID 149 (S): CA 57.084 57.084 58.200 -1.116 RESID 149 (S): CB 63.773 63.773 64.082 -0.309 RESID 149 (S): H 8.209 8.209 8.355 -0.146 RESID 150 (I): N 123.218 123.218 121.445 1.773 RESID 150 (I): C 175.838 175.838 175.081 0.757 RESID 150 (I): CA 61.409 61.409 61.032 0.377 RESID 150 (I): CB 37.304 37.304 38.510 -1.206 RESID 150 (I): H 8.462 8.462 8.324 0.138 RESID 151 (L): N 120.025 120.025 124.947 -4.922 RESID 151 (L): C 177.716 177.716 176.879 0.837 RESID 151 (L): CA 56.064 56.064 57.558 -1.494 RESID 151 (L): CB 40.557 40.557 41.776 -1.220 RESID 151 (L): H 7.571 7.571 7.746 -0.175 RESID 152 (D): N 116.908 116.908 112.919 3.989 RESID 152 (D): C 175.895 175.895 175.684 0.211 RESID 152 (D): CA 53.746 53.746 53.118 0.628 RESID 152 (D): CB 41.286 41.286 40.116 1.170 RESID 152 (D): H 7.630 7.630 8.335 -0.705 RESID 153 (I): N 122.319 122.319 123.937 -1.618 RESID 153 (I): C 173.853 173.853 174.795 -0.942 RESID 153 (I): CA 59.638 59.638 60.860 -1.222 RESID 153 (I): CB 34.747 34.747 35.810 -1.063 RESID 153 (I): H 7.403 7.403 7.560 -0.157 RESID 154 (R): N 124.387 124.387 126.230 -1.843 RESID 154 (R): C 175.827 175.827 175.091 0.736 RESID 154 (R): CA 53.765 53.765 53.980 -0.215 RESID 154 (R): CB 31.680 31.680 32.745 -1.065 RESID 154 (R): H 8.139 8.139 7.896 0.243 RESID 155 (Q): N 127.249 127.249 125.582 1.667 RESID 155 (Q): C 177.138 177.138 176.258 0.880 RESID 155 (Q): CA 55.402 55.402 56.202 -0.800 RESID 155 (Q): CB 26.369 26.369 29.031 -2.662 RESID 155 (Q): H 7.672 7.672 7.671 0.001 RESID 156 (G): N 116.938 116.938 113.573 3.365 RESID 156 (G): C 173.487 173.487 174.878 -1.391 RESID 156 (G): CA 44.636 44.636 43.372 1.264 RESID 156 (G): H 9.758 9.758 8.951 0.807 RESID 157 (P): C 177.032 177.032 177.512 -0.480 RESID 157 (P): CA 65.230 65.230 64.686 0.544 RESID 157 (P): CB 29.734 29.734 32.162 -2.428 RESID 158 (K): N 115.461 115.461 117.098 -1.637 RESID 158 (K): C 175.647 175.647 175.821 -0.174 RESID 158 (K): CA 53.583 53.583 55.267 -1.684 RESID 158 (K): CB 31.253 31.253 33.157 -1.904 RESID 158 (K): H 8.450 8.450 8.006 0.444 RESID 159 (E): N 126.095 126.095 121.581 4.514 RESID 159 (E): C 174.613 174.613 174.846 -0.233 RESID 159 (E): CA 53.043 53.043 53.693 -0.650 RESID 159 (E): CB 30.960 30.960 30.327 0.633 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.221 -0.241 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.995 3.292 RESID 161 (F): C 176.802 176.802 176.871 -0.069 RESID 161 (F): CA 62.535 62.535 62.068 0.467 RESID 161 (F): CB 38.448 38.448 39.880 -1.432 RESID 161 (F): H 9.394 9.394 9.213 0.181 RESID 162 (R): N 116.012 116.012 118.031 -2.019 RESID 162 (R): C 177.306 177.306 177.918 -0.612 RESID 162 (R): CA 59.309 59.309 59.086 0.223 RESID 162 (R): CB 28.973 28.973 29.014 -0.041 RESID 162 (R): H 8.971 8.971 8.647 0.324 RESID 163 (D): N 119.311 119.311 120.221 -0.910 RESID 163 (D): C 178.200 178.200 177.470 0.730 RESID 163 (D): CA 56.674 56.674 56.633 0.041 RESID 163 (D): CB 39.404 39.404 40.803 -1.399 RESID 163 (D): H 6.904 6.904 7.776 -0.872 RESID 164 (Y): N 124.751 124.751 121.814 2.937 RESID 164 (Y): C 175.827 175.827 177.628 -1.801 RESID 164 (Y): CA 59.022 59.022 60.882 -1.860 RESID 164 (Y): CB 37.334 37.334 38.225 -0.891 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.893 1.558 RESID 165 (V): C 177.809 177.809 177.699 0.110 RESID 165 (V): CA 65.890 65.890 66.808 -0.918 RESID 165 (V): CB 30.516 30.516 31.100 -0.584 RESID 165 (V): H 8.199 8.199 7.977 0.222 RESID 166 (D): N 117.911 117.911 119.439 -1.528 RESID 166 (D): C 178.810 178.810 178.585 0.225 RESID 166 (D): CA 57.211 57.211 57.388 -0.177 RESID 166 (D): CB 40.419 40.419 40.595 -0.176 RESID 166 (D): H 7.436 7.436 7.770 -0.334 RESID 167 (R): N 119.417 119.417 119.494 -0.077 RESID 167 (R): C 178.956 178.956 178.866 0.090 RESID 167 (R): CA 59.500 59.500 58.909 0.591 RESID 167 (R): CB 29.748 29.748 29.836 -0.088 RESID 167 (R): H 7.846 7.846 7.916 -0.070 RESID 168 (F): N 124.802 124.802 121.717 3.085 RESID 168 (F): C 177.173 177.173 177.054 0.119 RESID 168 (F): CA 61.738 61.738 61.893 -0.155 RESID 168 (F): CB 38.397 38.397 38.748 -0.351 RESID 168 (F): H 8.937 8.937 8.594 0.343 RESID 169 (Y): N 116.773 116.773 119.529 -2.756 RESID 169 (Y): C 178.933 178.933 177.315 1.618 RESID 169 (Y): CA 62.795 62.795 61.812 0.983 RESID 169 (Y): CB 36.463 36.463 38.602 -2.139 RESID 169 (Y): H 8.588 8.588 8.723 -0.135 RESID 170 (K): N 121.137 121.137 119.604 1.533 RESID 170 (K): C 179.460 179.460 178.979 0.481 RESID 170 (K): CA 59.469 59.469 59.879 -0.410 RESID 170 (K): CB 31.416 31.416 32.326 -0.910 RESID 170 (K): H 8.188 8.188 8.353 -0.165 RESID 171 (T): N 117.164 117.164 116.317 0.847 RESID 171 (T): C 175.757 175.757 176.555 -0.798 RESID 171 (T): CA 65.985 65.985 66.126 -0.141 RESID 171 (T): CB 67.866 67.866 68.642 -0.776 RESID 171 (T): H 7.593 7.593 7.866 -0.273 RESID 172 (L): N 122.652 122.652 122.211 0.441 RESID 172 (L): C 178.272 178.272 178.235 0.037 RESID 172 (L): CA 57.093 57.093 57.474 -0.381 RESID 172 (L): CB 41.061 41.061 41.511 -0.450 RESID 172 (L): H 7.822 7.822 8.047 -0.225 RESID 173 (R): N 116.836 116.836 117.766 -0.930 RESID 173 (R): C 177.861 177.861 177.743 0.118 RESID 173 (R): CA 57.454 57.454 57.784 -0.330 RESID 173 (R): CB 28.836 28.836 29.362 -0.526 RESID 173 (R): H 7.868 7.868 7.928 -0.060 RESID 174 (A): N 122.072 122.072 118.598 3.474 RESID 174 (A): C 178.754 178.754 177.290 1.464 RESID 174 (A): CA 53.140 53.140 52.305 0.835 RESID 174 (A): CB 17.696 17.696 19.143 -1.448 RESID 174 (A): H 7.502 7.502 7.250 0.252 RESID 175 (E): N 118.608 118.608 119.530 -0.922 RESID 175 (E): CA 56.862 56.862 55.483 1.379 RESID 175 (E): CB 29.061 29.061 30.556 -1.495 RESID 175 (E): H 7.891 7.891 7.360 0.531 RESID 176 (Q): C 176.010 176.010 174.426 1.584 RESID 176 (Q): CA 55.871 55.871 54.738 1.133 RESID 176 (Q): CB 27.612 27.612 27.017 0.595 RESID 177 (A): N 123.211 123.211 125.011 -1.800 RESID 177 (A): C 177.935 177.935 176.389 1.546 RESID 177 (A): CA 52.492 52.492 51.065 1.427 RESID 177 (A): CB 18.267 18.267 20.942 -2.675 RESID 177 (A): H 7.910 7.910 7.817 0.092 RESID 178 (S): N 114.405 114.405 114.757 -0.352 RESID 178 (S): C 174.829 174.829 176.112 -1.283 RESID 178 (S): CA 57.818 57.818 58.364 -0.546 RESID 178 (S): CB 63.324 63.324 64.316 -0.992 RESID 178 (S): H 8.050 8.050 8.249 -0.199 RESID 179 (Q): N 121.601 121.601 123.139 -1.538 RESID 179 (Q): CA 56.477 56.477 58.944 -2.467 RESID 179 (Q): CB 28.612 28.612 28.787 -0.175 RESID 179 (Q): H 8.387 8.387 8.891 -0.504 RESID 182 (K): C 177.038 177.038 178.830 -1.792 RESID 183 (N): N 119.440 119.440 118.962 0.478 RESID 183 (N): C 175.535 175.535 177.089 -1.554 RESID 183 (N): CA 53.510 53.510 56.050 -2.539 RESID 183 (N): CB 38.063 38.063 38.266 -0.203 RESID 183 (N): H 8.361 8.361 8.319 0.042 RESID 184 (A): N 123.874 123.874 122.159 1.715 RESID 184 (A): C 178.395 178.395 179.472 -1.077 RESID 184 (A): CA 53.252 53.252 55.097 -1.845 RESID 184 (A): CB 18.013 18.013 18.309 -0.296 RESID 184 (A): H 8.113 8.113 7.639 0.474 RESID 185 (A): N 122.374 122.374 121.263 1.111 RESID 185 (A): C 179.011 179.011 179.402 -0.391 RESID 185 (A): CA 52.991 52.991 55.598 -2.607 RESID 185 (A): CB 17.509 17.509 18.459 -0.950 RESID 185 (A): H 8.228 8.228 7.867 0.361 RESID 186 (T): N 114.868 114.868 111.400 3.468 RESID 186 (T): C 175.524 175.524 176.601 -1.077 RESID 186 (T): CA 64.805 64.805 65.920 -1.115 RESID 186 (T): CB 68.599 68.599 68.827 -0.228 RESID 186 (T): H 8.065 8.065 8.023 0.042 RESID 187 (E): N 120.429 120.429 121.093 -0.664 RESID 187 (E): C 177.966 177.966 177.783 0.183 RESID 187 (E): CA 59.121 59.121 58.635 0.486 RESID 187 (E): CB 28.388 28.388 30.300 -1.912 RESID 187 (E): H 8.501 8.501 8.166 0.335 RESID 188 (T): N 113.138 113.138 110.015 3.123 RESID 188 (T): C 176.432 176.432 175.879 0.553 RESID 188 (T): CA 64.518 64.518 63.373 1.145 RESID 188 (T): CB 68.412 68.412 70.472 -2.060 RESID 188 (T): H 7.655 7.655 8.191 -0.536 RESID 189 (L): N 123.675 123.675 124.827 -1.152 RESID 189 (L): C 177.464 177.464 177.707 -0.243 RESID 189 (L): CA 57.020 57.020 57.947 -0.927 RESID 189 (L): CB 41.061 41.061 41.761 -0.700 RESID 189 (L): H 7.774 7.774 7.784 -0.010 RESID 190 (L): N 119.986 119.986 119.351 0.635 RESID 190 (L): C 180.380 180.380 177.884 2.496 RESID 190 (L): CA 57.020 57.020 57.343 -0.323 RESID 190 (L): CB 40.622 40.622 41.244 -0.622 RESID 190 (L): H 7.555 7.555 7.639 -0.084 RESID 191 (V): N 117.204 117.204 114.646 2.558 RESID 191 (V): C 177.419 177.419 178.821 -1.402 RESID 191 (V): CA 65.633 65.633 65.391 0.242 RESID 191 (V): CB 30.956 30.956 31.712 -0.756 RESID 191 (V): H 7.362 7.362 7.448 -0.086 RESID 192 (Q): N 117.410 117.410 121.351 -3.941 RESID 192 (Q): C 177.688 177.688 177.700 -0.012 RESID 192 (Q): CA 58.390 58.390 58.572 -0.182 RESID 192 (Q): CB 27.993 27.993 28.631 -0.638 RESID 192 (Q): H 7.833 7.833 8.571 -0.738 RESID 193 (N): N 115.828 115.828 115.263 0.565 RESID 193 (N): C 174.885 174.885 173.962 0.923 RESID 193 (N): CA 52.412 52.412 52.788 -0.376 RESID 193 (N): CB 37.762 37.762 39.213 -1.451 RESID 193 (N): H 7.754 7.754 8.436 -0.682 RESID 194 (A): N 124.973 124.973 122.768 2.205 RESID 194 (A): C 175.707 175.707 176.777 -1.070 RESID 194 (A): CA 51.299 51.299 51.928 -0.629 RESID 194 (A): CB 17.899 17.899 19.594 -1.695 RESID 194 (A): H 7.223 7.223 7.484 -0.261 RESID 195 (N): N 119.681 119.681 119.716 -0.035 RESID 195 (N): C 172.979 172.979 175.335 -2.356 RESID 195 (N): CA 50.977 50.977 52.190 -1.213 RESID 195 (N): CB 34.826 34.826 37.578 -2.752 RESID 195 (N): H 8.998 8.998 8.480 0.518 RESID 196 (P): C 178.957 178.957 178.157 0.800 RESID 196 (P): CA 66.313 66.313 66.057 0.256 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.414 -0.442 RESID 197 (D): C 179.114 179.114 178.330 0.784 RESID 197 (D): CA 56.882 56.882 56.272 0.610 RESID 197 (D): CB 40.323 40.323 40.658 -0.335 RESID 197 (D): H 7.626 7.626 8.998 -1.372 RESID 198 (C): N 116.920 116.920 120.111 -3.191 RESID 198 (C): C 176.548 176.548 175.995 0.553 RESID 198 (C): CA 63.112 63.112 61.553 1.559 RESID 198 (C): CB 27.065 27.065 27.729 -0.664 RESID 198 (C): H 8.484 8.484 8.205 0.279 RESID 199 (K): N 122.047 122.047 121.167 0.880 RESID 199 (K): C 178.115 178.115 178.575 -0.460 RESID 199 (K): CA 60.964 60.964 60.106 0.858 RESID 199 (K): CB 31.374 31.374 32.382 -1.008 RESID 199 (K): H 9.403 9.403 8.597 0.806 RESID 200 (T): N 113.368 113.368 112.641 0.727 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.468 -1.296 RESID 202 (L): C 180.658 180.658 178.988 1.670 RESID 202 (L): CA 57.088 57.088 57.723 -0.635 RESID 202 (L): CB 40.987 40.987 41.431 -0.444 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.295 1.069 RESID 203 (K): C 178.347 178.347 177.117 1.230 RESID 203 (K): CA 58.297 58.297 57.886 0.411 RESID 203 (K): CB 30.704 30.704 32.595 -1.891 RESID 203 (K): H 8.407 8.407 8.446 -0.039 RESID 204 (A): N 120.509 120.509 120.992 -0.483 RESID 204 (A): C 178.811 178.811 177.617 1.194 RESID 204 (A): CA 52.929 52.929 51.782 1.147 RESID 204 (A): CB 17.493 17.493 19.330 -1.837 RESID 204 (A): H 7.076 7.076 7.417 -0.341 RESID 205 (L): N 118.566 118.566 120.259 -1.693 RESID 205 (L): C 178.468 178.468 177.494 0.974 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.800 -1.405 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.531 -2.554 RESID 206 (G): C 171.732 171.732 175.019 -3.287 RESID 206 (G): CA 43.912 43.912 44.319 -0.407 RESID 206 (G): H 7.392 7.392 8.393 -1.001 RESID 207 (P): C 178.103 178.103 177.601 0.502 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.983 3.007 RESID 208 (G): C 174.548 174.548 173.584 0.964 RESID 208 (G): CA 44.911 44.911 44.452 0.459 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.876 -1.205 RESID 209 (A): C 177.737 177.737 177.462 0.275 RESID 209 (A): CA 52.003 52.003 52.479 -0.476 RESID 209 (A): CB 18.649 18.649 19.467 -0.818 RESID 209 (A): H 7.060 7.060 7.812 -0.752 RESID 210 (T): N 113.573 113.573 118.694 -5.121 RESID 210 (T): C 175.876 175.876 175.907 -0.031 RESID 210 (T): CA 59.969 59.969 61.234 -1.265 RESID 210 (T): CB 70.921 70.921 70.083 0.838 RESID 210 (T): H 8.509 8.509 7.862 0.647 RESID 211 (L): N 122.818 122.818 125.321 -2.503 RESID 211 (L): C 179.156 179.156 178.385 0.771 RESID 211 (L): CA 57.717 57.717 58.496 -0.779 RESID 211 (L): CB 40.094 40.094 41.655 -1.561 RESID 211 (L): H 8.808 8.808 8.775 0.033 RESID 212 (E): N 117.954 117.954 118.421 -0.467 RESID 212 (E): C 179.562 179.562 178.962 0.600 RESID 212 (E): CA 59.912 59.912 60.109 -0.197 RESID 212 (E): CB 28.175 28.175 28.834 -0.659 RESID 212 (E): H 8.486 8.486 8.955 -0.469 RESID 213 (E): N 120.923 120.923 119.700 1.223 RESID 213 (E): C 180.145 180.145 179.245 0.900 RESID 213 (E): CA 59.008 59.008 59.127 -0.119 RESID 213 (E): CB 28.702 28.702 29.345 -0.643 RESID 213 (E): H 7.686 7.686 7.455 0.231 RESID 214 (M): N 120.367 120.367 119.081 1.286 RESID 214 (M): C 177.479 177.479 178.446 -0.967 RESID 214 (M): CA 59.799 59.799 59.716 0.083 RESID 214 (M): CB 32.189 32.189 32.662 -0.473 RESID 214 (M): H 8.438 8.438 8.452 -0.014 RESID 215 (M): N 117.265 117.265 119.023 -1.758 RESID 215 (M): C 179.727 179.727 178.365 1.362 RESID 215 (M): CA 58.940 58.940 57.276 1.664 RESID 215 (M): CB 31.807 31.807 31.518 0.289 RESID 215 (M): H 8.680 8.680 8.437 0.243 RESID 216 (T): N 117.065 117.065 114.777 2.288 RESID 216 (T): C 176.723 176.723 177.246 -0.523 RESID 216 (T): CA 66.075 66.075 66.595 -0.520 RESID 216 (T): CB 68.120 68.120 68.635 -0.515 RESID 216 (T): H 8.238 8.238 7.961 0.277 RESID 217 (A): N 123.284 123.284 124.568 -1.284 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.446 -0.018 RESID 217 (A): CB 18.026 18.026 18.526 -0.500 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.341 -5.023 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.904 2.041 RESID 218 (C): CB 27.627 27.627 28.180 -0.553 RESID 218 (C): H 7.318 7.318 7.669 -0.351 RESID 219 (Q): N 122.549 122.549 121.460 1.089 RESID 219 (Q): C 176.515 176.515 176.640 -0.125 RESID 219 (Q): CA 57.863 57.863 57.441 0.422 RESID 219 (Q): CB 27.685 27.685 28.900 -1.215 RESID 219 (Q): H 7.437 7.437 7.326 0.111 RESID 220 (G): N 110.115 110.115 113.868 -3.753 RESID 220 (G): C 174.546 174.546 174.025 0.521 RESID 220 (G): CA 44.931 44.931 45.434 -0.503 RESID 220 (G): H 8.555 8.555 8.692 -0.137 N HA C CA CB H RESID 3 (V): -0.388 ----- -0.277 -1.845 -2.152 -0.119 RESID 4 (Q): 0.768 ----- 1.000 0.130 -0.824 -0.263 RESID 5 (N): 0.971 ----- 0.017 -3.438 -0.906 0.032 RESID 6 (L): -2.739 ----- 1.345 -0.267 -1.427 -0.443 RESID 7 (Q): -1.745 ----- -0.084 0.256 -0.604 -0.442 RESID 8 (G): 0.634 ----- 0.275 -0.074 ----- 0.461 RESID 9 (Q): 1.113 ----- -0.327 -1.162 -0.656 -0.174 RESID 10 (M): -1.482 ----- -0.070 -0.534 -0.674 -0.216 RESID 11 (V): -3.594 ----- 0.020 0.238 -1.683 0.050 RESID 12 (H): -1.545 ----- ----- 1.405 0.930 0.184 RESID 13 (Q): -0.851 ----- 0.170 -0.219 0.676 0.061 RESID 14 (A): -2.417 ----- 0.190 -0.606 -1.533 0.130 RESID 15 (I): -0.345 ----- -1.882 -0.280 -0.681 -0.286 RESID 16 (S): 1.212 ----- -0.009 -0.867 -1.178 -0.028 RESID 17 (P): ----- ----- 0.563 -0.393 -0.703 ----- RESID 18 (R): -0.083 ----- 0.719 -0.105 -0.630 0.246 RESID 19 (T): 1.178 ----- -0.769 -1.149 -0.728 0.225 RESID 20 (L): 0.033 ----- -0.281 -0.770 -1.275 -0.462 RESID 21 (N): -1.276 ----- -0.106 -0.948 -0.536 0.179 RESID 22 (A): -1.215 ----- ----- -0.693 -0.727 -0.336 RESID 23 (W): ----- ----- -1.768 -2.053 -0.533 ----- RESID 24 (V): 0.175 ----- 0.431 0.017 -0.554 0.078 RESID 25 (K): -3.456 ----- 0.047 -1.030 -1.531 0.171 RESID 26 (V): ----- ----- -0.338 -1.201 ----- ----- RESID 27 (V): 1.650 ----- 1.256 -0.837 -0.924 -0.145 RESID 28 (E): 1.007 ----- -0.622 -0.491 -0.536 0.600 RESID 29 (E): -2.130 ----- -0.358 -0.064 -0.349 -0.024 RESID 30 (K): -4.103 ----- 0.990 0.899 1.523 0.000 RESID 31 (A): 0.137 ----- -2.926 -1.883 -1.456 0.463 RESID 32 (F): 0.153 ----- 0.293 3.150 -1.129 -0.007 RESID 33 (S): -4.887 ----- -1.466 0.137 -0.290 -0.415 RESID 34 (P): ----- ----- 0.158 0.315 -1.011 ----- RESID 35 (E): 0.510 ----- -1.167 -0.670 0.240 -0.268 RESID 36 (V): -2.564 ----- -1.186 -1.521 -0.552 0.139 RESID 37 (I): -0.954 ----- 0.404 0.023 -1.438 -0.096 RESID 38 (P): ----- ----- 1.343 -1.040 -1.760 ----- RESID 39 (M): -0.769 ----- -1.100 0.181 -0.685 -0.593 RESID 40 (F): -0.161 ----- 1.409 -0.108 -1.180 -0.149 RESID 41 (S): 0.234 ----- 0.344 1.141 ----- 0.335 RESID 42 (A): -0.290 ----- 0.102 -0.272 -1.466 0.279 RESID 44 (S): 0.193 ----- 0.543 -0.024 -0.233 -0.200 RESID 45 (E): 1.999 ----- 0.553 0.208 -1.251 -0.172 RESID 46 (G): 3.600 ----- 0.544 0.169 ----- 0.644 RESID 47 (A): -4.625 ----- 1.171 0.672 -0.144 -0.092 RESID 48 (T): -6.552 ----- -0.098 -0.775 0.485 0.686 RESID 49 (P): ----- ----- -1.546 0.340 -1.881 ----- RESID 50 (Q): -0.909 ----- 1.004 0.619 0.054 0.452 RESID 51 (D): 0.081 ----- -0.807 -0.080 0.168 0.235 RESID 52 (L): 0.290 ----- -0.110 -0.291 -2.307 -0.313 RESID 53 (N): 0.709 ----- 0.550 -0.137 -1.739 0.215 RESID 54 (T): 2.150 ----- 0.218 -0.078 -1.188 0.361 RESID 55 (M): 0.130 ----- 0.070 0.352 -0.480 -0.091 RESID 56 (L): 0.086 ----- -0.103 -0.481 -1.194 0.446 RESID 57 (N): -1.048 ----- -0.180 -1.564 -1.133 -0.193 RESID 58 (T): -3.397 ----- -0.966 -1.601 -0.139 -0.341 RESID 59 (V): 5.067 ----- -0.991 2.058 -1.274 -0.186 RESID 60 (G): 2.651 ----- -0.830 -2.358 ----- 0.649 RESID 61 (G): 0.499 ----- -1.443 -1.050 ----- -0.167 RESID 62 (H): -2.793 ----- ----- -0.643 0.553 0.484 RESID 63 (Q): -4.858 ----- 1.081 0.361 -1.468 0.382 RESID 64 (A): 0.150 ----- 1.368 -0.530 -1.086 0.200 RESID 65 (A): 0.248 ----- -0.064 -0.578 -1.034 -0.272 RESID 66 (M): -3.038 ----- 1.384 -2.775 -2.876 -0.145 RESID 67 (Q): 1.007 ----- -0.094 -0.726 -1.787 0.032 RESID 68 (M): 1.410 ----- 0.633 0.800 -0.344 -0.185 RESID 69 (L): 3.215 ----- -0.476 0.490 -0.451 -0.200 RESID 70 (K): -0.898 ----- 0.184 -0.965 -1.515 -0.080 RESID 71 (E): 0.924 ----- 0.207 -0.274 -1.189 0.196 RESID 72 (T): 0.593 ----- -0.411 -0.411 -0.630 0.086 RESID 73 (I): 0.931 ----- -0.731 -0.704 -0.883 -0.254 RESID 74 (N): -0.696 ----- 1.195 -0.965 -1.329 -0.365 RESID 75 (E): 1.821 ----- 0.878 -0.412 -0.995 0.049 RESID 76 (E): 2.154 ----- 0.968 -0.609 -2.225 -0.008 RESID 77 (A): 3.032 ----- -0.710 -0.439 -1.348 0.318 RESID 78 (A): -0.602 ----- 1.679 -0.661 -1.476 -0.202 RESID 79 (E): 2.982 ----- -0.047 -0.489 -1.238 0.048 RESID 80 (W): -1.405 ----- 1.765 0.613 -0.740 -0.442 RESID 81 (D): 0.469 ----- 0.318 0.265 -1.464 -0.018 RESID 82 (R): 2.148 ----- -0.346 0.577 -0.443 0.417 RESID 83 (L): -0.143 ----- -0.482 -1.694 -0.906 -0.163 RESID 84 (H): 1.643 ----- ----- 0.018 -2.114 -0.088 RESID 85 (P): ----- ----- 0.544 0.222 -1.383 ----- RESID 86 (V): 1.114 ----- 0.835 -0.836 -0.501 -0.149 RESID 87 (H): 0.177 ----- ----- 0.205 -0.803 0.332 RESID 88 (A): -0.312 ----- -0.139 -0.761 -0.819 -0.138 RESID 89 (G): 0.009 ----- -1.783 -0.018 ----- -0.317 RESID 90 (P): ----- ----- 0.568 0.049 -1.188 ----- RESID 91 (I): 0.083 ----- -0.348 -0.050 -0.192 0.038 RESID 92 (A): 0.163 ----- -1.904 -0.869 -1.452 -0.108 RESID 93 (P): ----- ----- 0.981 -0.878 -1.247 ----- RESID 94 (G): 8.507 ----- 0.386 -0.039 ----- 0.464 RESID 95 (Q): 1.537 ----- 0.060 -0.198 -2.542 -0.113 RESID 96 (M): 1.320 ----- 0.676 0.138 -1.546 0.025 RESID 97 (R): -3.178 ----- -1.018 -1.604 -1.967 0.112 RESID 98 (E): -1.991 ----- 0.052 -0.890 -0.950 -0.058 RESID 99 (P): ----- ----- 0.827 0.192 ----- ----- RESID 100 (R): 1.758 ----- 0.053 -2.342 -2.156 0.793 RESID 101 (G): 7.910 ----- 0.009 0.670 ----- 2.299 RESID 102 (S): -0.459 ----- 1.129 -0.710 -1.003 0.771 RESID 103 (D): -0.443 ----- 1.735 -0.588 0.257 -0.028 RESID 104 (I): 7.071 ----- -3.780 1.331 -1.670 -0.042 RESID 105 (A): -5.683 ----- -0.319 -1.527 -1.537 -0.627 RESID 106 (G): -4.326 ----- -1.768 -0.813 ----- -0.360 RESID 107 (T): -1.358 ----- 1.222 -1.474 -0.742 0.240 RESID 108 (T): -5.410 ----- -0.715 -1.158 -0.909 -0.515 RESID 109 (S): -3.602 ----- 0.909 -3.588 1.211 -0.854 RESID 110 (T): -3.827 ----- 0.424 -2.489 0.540 0.457 RESID 111 (L): -2.686 ----- -0.237 -1.138 -1.619 0.137 RESID 112 (Q): -1.880 ----- 1.712 -0.605 -0.921 -0.655 RESID 113 (E): 2.467 ----- -1.277 -1.217 -0.555 -0.875 RESID 114 (Q): -1.332 ----- -0.542 0.181 -1.962 -0.282 RESID 115 (I): -1.585 ----- 1.401 0.215 -0.422 -0.063 RESID 116 (G): 3.312 ----- -0.728 -0.133 ----- -0.125 RESID 117 (W): -1.583 ----- 0.701 1.921 -2.444 0.157 RESID 118 (M): -1.145 ----- 0.118 0.428 0.916 0.097 RESID 119 (T): -4.224 ----- -0.773 -0.824 -0.131 0.002 RESID 120 (H): 0.051 ----- ----- -0.272 -3.077 -0.596 RESID 121 (N): -0.663 ----- -1.249 -2.353 0.639 -0.336 RESID 123 (P): ----- ----- 1.251 0.460 -0.451 ----- RESID 124 (I): 0.554 ----- 1.583 0.721 -1.127 -0.377 RESID 125 (P): ----- ----- -0.090 0.383 -2.260 ----- RESID 126 (V): -2.814 ----- -0.636 -0.171 -0.819 0.928 RESID 127 (G): -1.840 ----- -0.925 -0.489 ----- -0.708 RESID 128 (E): -0.400 ----- 0.769 -1.170 -1.054 -0.084 RESID 129 (I): 1.409 ----- -1.185 -0.183 -0.566 0.046 RESID 130 (Y): -2.336 ----- 1.146 -4.656 -1.967 -0.495 RESID 131 (K): -2.712 ----- -0.855 0.221 -1.101 0.069 RESID 132 (R): -1.613 ----- 0.419 -0.134 -1.672 -0.338 RESID 133 (W): 3.631 ----- -0.543 -0.928 -0.145 0.275 RESID 134 (I): -0.362 ----- -0.063 -0.830 -0.571 0.435 RESID 135 (I): 1.545 ----- 0.370 0.372 -1.100 0.590 RESID 136 (L): 1.996 ----- 1.825 0.322 -1.098 -0.025 RESID 137 (G): 1.534 ----- -0.583 -0.050 ----- 0.105 RESID 138 (L): 0.543 ----- 0.216 -0.181 -0.604 1.001 RESID 139 (N): 0.193 ----- 0.394 0.007 0.191 0.274 RESID 140 (K): -0.827 ----- -0.121 1.026 -0.426 -0.064 RESID 141 (I): -0.008 ----- 0.694 -0.889 -0.736 -0.027 RESID 142 (V): -2.138 ----- 1.009 -0.930 -1.180 0.168 RESID 143 (R): 0.763 ----- -0.948 -0.880 -1.313 -0.547 RESID 144 (M): -1.440 ----- 0.278 -1.042 -1.467 0.190 RESID 145 (Y): -0.923 ----- 2.215 1.732 0.210 0.163 RESID 146 (S): 2.149 ----- ----- -0.541 -1.991 0.191 RESID 147 (P): ----- ----- 0.073 0.390 -1.602 ----- RESID 148 (T): 1.493 ----- 0.181 -0.557 -0.419 -0.070 RESID 149 (S): 1.863 ----- 3.143 -1.116 -0.309 -0.146 RESID 150 (I): 1.773 ----- 0.757 0.377 -1.206 0.138 RESID 151 (L): -4.922 ----- 0.837 -1.494 -1.220 -0.175 RESID 152 (D): 3.989 ----- 0.211 0.628 1.170 -0.705 RESID 153 (I): -1.618 ----- -0.942 -1.222 -1.063 -0.157 RESID 154 (R): -1.843 ----- 0.736 -0.215 -1.065 0.243 RESID 155 (Q): 1.667 ----- 0.880 -0.800 -2.662 0.001 RESID 156 (G): 3.365 ----- -1.391 1.264 ----- 0.807 RESID 157 (P): ----- ----- -0.480 0.544 -2.428 ----- RESID 158 (K): -1.637 ----- -0.174 -1.684 -1.904 0.444 RESID 159 (E): 4.514 ----- -0.233 -0.650 0.633 -0.621 RESID 160 (P): ----- ----- 0.600 -0.241 -0.571 ----- RESID 161 (F): 3.292 ----- -0.069 0.467 -1.432 0.181 RESID 162 (R): -2.019 ----- -0.612 0.223 -0.041 0.324 RESID 163 (D): -0.910 ----- 0.730 0.041 -1.399 -0.872 RESID 164 (Y): 2.937 ----- -1.801 -1.860 -0.891 -0.080 RESID 165 (V): 1.558 ----- 0.110 -0.918 -0.584 0.222 RESID 166 (D): -1.528 ----- 0.225 -0.177 -0.176 -0.334 RESID 167 (R): -0.077 ----- 0.090 0.591 -0.088 -0.070 RESID 168 (F): 3.085 ----- 0.119 -0.155 -0.351 0.343 RESID 169 (Y): -2.756 ----- 1.618 0.983 -2.139 -0.135 RESID 170 (K): 1.533 ----- 0.481 -0.410 -0.910 -0.165 RESID 171 (T): 0.847 ----- -0.798 -0.141 -0.776 -0.273 RESID 172 (L): 0.441 ----- 0.037 -0.381 -0.450 -0.225 RESID 173 (R): -0.930 ----- 0.118 -0.330 -0.526 -0.060 RESID 174 (A): 3.474 ----- 1.464 0.835 -1.448 0.252 RESID 175 (E): -0.922 ----- ----- 1.379 -1.495 0.531 RESID 176 (Q): ----- ----- 1.584 1.133 0.595 ----- RESID 177 (A): -1.800 ----- 1.546 1.427 -2.675 0.092 RESID 178 (S): -0.352 ----- -1.283 -0.546 -0.992 -0.199 RESID 179 (Q): -1.538 ----- ----- -2.467 -0.175 -0.504 RESID 182 (K): ----- ----- -1.792 ----- ----- ----- RESID 183 (N): 0.478 ----- -1.554 -2.539 -0.203 0.042 RESID 184 (A): 1.715 ----- -1.077 -1.845 -0.296 0.474 RESID 185 (A): 1.111 ----- -0.391 -2.607 -0.950 0.361 RESID 186 (T): 3.468 ----- -1.077 -1.115 -0.228 0.042 RESID 187 (E): -0.664 ----- 0.183 0.486 -1.912 0.335 RESID 188 (T): 3.123 ----- 0.553 1.145 -2.060 -0.536 RESID 189 (L): -1.152 ----- -0.243 -0.927 -0.700 -0.010 RESID 190 (L): 0.635 ----- 2.496 -0.323 -0.622 -0.084 RESID 191 (V): 2.558 ----- -1.402 0.242 -0.756 -0.086 RESID 192 (Q): -3.941 ----- -0.012 -0.182 -0.638 -0.738 RESID 193 (N): 0.565 ----- 0.923 -0.376 -1.451 -0.682 RESID 194 (A): 2.205 ----- -1.070 -0.629 -1.695 -0.261 RESID 195 (N): -0.035 ----- -2.356 -1.213 -2.752 0.518 RESID 196 (P): ----- ----- 0.800 0.256 -0.610 ----- RESID 197 (D): -0.442 ----- 0.784 0.610 -0.335 -1.372 RESID 198 (C): -3.191 ----- 0.553 1.559 -0.664 0.279 RESID 199 (K): 0.880 ----- -0.460 0.858 -1.008 0.806 RESID 200 (T): 0.727 ----- -0.141 0.457 -0.108 -0.186 RESID 201 (I): 0.996 ----- 0.119 -0.003 -0.588 -0.341 RESID 202 (L): -1.296 ----- 1.670 -0.635 -0.444 -0.082 RESID 203 (K): 1.069 ----- 1.230 0.411 -1.891 -0.039 RESID 204 (A): -0.483 ----- 1.194 1.147 -1.837 -0.341 RESID 205 (L): -1.693 ----- 0.974 1.775 -1.405 0.135 RESID 206 (G): -2.554 ----- -3.287 -0.407 ----- -1.001 RESID 207 (P): ----- ----- 0.502 -0.900 -1.159 ----- RESID 208 (G): 3.007 ----- 0.964 0.459 ----- 0.368 RESID 209 (A): -1.205 ----- 0.275 -0.476 -0.818 -0.752 RESID 210 (T): -5.121 ----- -0.031 -1.265 0.838 0.647 RESID 211 (L): -2.503 ----- 0.771 -0.779 -1.561 0.033 RESID 212 (E): -0.467 ----- 0.600 -0.197 -0.659 -0.469 RESID 213 (E): 1.223 ----- 0.900 -0.119 -0.643 0.231 RESID 214 (M): 1.286 ----- -0.967 0.083 -0.473 -0.014 RESID 215 (M): -1.758 ----- 1.362 1.664 0.289 0.243 RESID 216 (T): 2.288 ----- -0.523 -0.520 -0.515 0.277 RESID 217 (A): -1.284 ----- 0.991 -0.018 -0.500 -0.278 RESID 218 (C): -5.023 ----- 1.514 2.041 -0.553 -0.351 RESID 219 (Q): 1.089 ----- -0.125 0.422 -1.215 0.111 RESID 220 (G): -3.753 ----- 0.521 -0.503 ----- -0.137 DATA CS_STAT_INFO N RMS: 2.409 ppm Count: 196 Average Difference: 0.111 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 206 Average Difference: -0.086 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 214 Average Difference: 0.322 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 196 Average Difference: 0.932 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 196 Average Difference: 0.005 +/- 0.415 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.035 4.756 RESID 2 (I): C 175.063 175.063 174.623 0.440 RESID 2 (I): CA 60.065 60.065 59.689 0.376 RESID 2 (I): CB 36.867 36.867 41.275 -4.408 RESID 2 (I): H 8.831 8.831 8.001 0.830 RESID 3 (V): N 123.354 123.354 123.445 -0.091 RESID 3 (V): C 173.617 173.617 173.908 -0.291 RESID 3 (V): CA 58.823 58.823 60.586 -1.763 RESID 3 (V): CB 34.329 34.329 36.358 -2.029 RESID 3 (V): H 8.860 8.860 8.979 -0.119 RESID 4 (Q): N 122.481 122.481 122.040 0.441 RESID 4 (Q): C 176.888 176.888 175.664 1.224 RESID 4 (Q): CA 54.550 54.550 54.579 -0.029 RESID 4 (Q): CB 29.830 29.830 30.741 -0.911 RESID 4 (Q): H 8.296 8.296 8.512 -0.216 RESID 5 (N): N 124.947 124.947 123.122 1.825 RESID 5 (N): C 177.119 177.119 177.387 -0.268 RESID 5 (N): CA 50.735 50.735 53.620 -2.885 RESID 5 (N): CB 38.044 38.044 39.537 -1.493 RESID 5 (N): H 8.826 8.826 8.790 0.036 RESID 6 (L): N 119.183 119.183 124.074 -4.891 RESID 6 (L): C 178.117 178.117 176.630 1.487 RESID 6 (L): CA 56.988 56.988 57.128 -0.140 RESID 6 (L): CB 40.486 40.486 42.092 -1.606 RESID 6 (L): H 8.105 8.105 8.687 -0.582 RESID 7 (Q): N 116.388 116.388 117.706 -1.318 RESID 7 (Q): C 176.227 176.227 176.282 -0.055 RESID 7 (Q): CA 55.791 55.791 55.465 0.326 RESID 7 (Q): CB 27.704 27.704 27.965 -0.261 RESID 7 (Q): H 7.501 7.501 8.148 -0.647 RESID 8 (G): N 108.183 108.183 106.966 1.217 RESID 8 (G): C 174.173 174.173 173.924 0.249 RESID 8 (G): CA 45.064 45.064 45.233 -0.168 RESID 8 (G): H 8.026 8.026 7.624 0.402 RESID 9 (Q): N 120.487 120.487 119.180 1.307 RESID 9 (Q): C 175.131 175.131 175.548 -0.417 RESID 9 (Q): CA 53.886 53.886 55.132 -1.246 RESID 9 (Q): CB 28.735 28.735 29.248 -0.513 RESID 9 (Q): H 7.851 7.851 8.016 -0.165 RESID 10 (M): N 121.210 121.210 123.173 -1.963 RESID 10 (M): C 175.932 175.932 176.330 -0.398 RESID 10 (M): CA 53.785 53.785 54.342 -0.556 RESID 10 (M): CB 30.347 30.347 31.055 -0.708 RESID 10 (M): H 8.400 8.400 8.620 -0.220 RESID 11 (V): N 120.416 120.416 116.333 4.083 RESID 11 (V): C 174.205 174.205 173.862 0.343 RESID 11 (V): CA 59.235 59.235 58.446 0.789 RESID 11 (V): CB 34.596 34.596 35.158 -0.562 RESID 11 (V): H 9.040 9.040 8.927 0.113 RESID 12 (H): N 121.909 121.909 121.792 0.117 RESID 12 (H): CA 56.870 56.870 55.684 1.186 RESID 12 (H): CB 31.668 31.668 31.031 0.637 RESID 12 (H): H 8.642 8.642 8.756 -0.114 RESID 13 (Q): N 126.082 126.082 127.065 -0.983 RESID 13 (Q): C 173.720 173.720 173.971 -0.251 RESID 13 (Q): CA 53.626 53.626 54.186 -0.560 RESID 13 (Q): CB 31.475 31.475 30.833 0.642 RESID 13 (Q): H 7.896 7.896 7.751 0.145 RESID 14 (A): N 125.781 125.781 126.810 -1.029 RESID 14 (A): C 178.131 178.131 177.823 0.308 RESID 14 (A): CA 51.739 51.739 52.170 -0.431 RESID 14 (A): CB 18.009 18.009 19.656 -1.647 RESID 14 (A): H 8.247 8.247 8.243 0.004 RESID 15 (I): N 121.877 121.877 122.962 -1.085 RESID 15 (I): C 174.650 174.650 176.449 -1.799 RESID 15 (I): CA 61.603 61.603 61.776 -0.173 RESID 15 (I): CB 37.613 37.613 38.171 -0.558 RESID 15 (I): H 8.202 8.202 8.527 -0.325 RESID 16 (S): N 123.697 123.697 123.013 0.684 RESID 16 (S): C 174.298 174.298 174.287 0.011 RESID 16 (S): CA 55.836 55.836 57.652 -1.816 RESID 16 (S): CB 63.057 63.057 63.393 -0.336 RESID 16 (S): H 8.384 8.384 8.462 -0.078 RESID 17 (P): C 178.827 178.827 178.423 0.404 RESID 17 (P): CA 64.869 64.869 65.574 -0.705 RESID 17 (P): CB 31.142 31.142 31.999 -0.857 RESID 18 (R): N 116.504 116.504 117.202 -0.698 RESID 18 (R): C 179.351 179.351 178.187 1.164 RESID 18 (R): CA 58.833 58.833 59.504 -0.671 RESID 18 (R): CB 28.926 28.926 30.006 -1.080 RESID 18 (R): H 7.897 7.897 8.557 -0.660 RESID 19 (T): N 119.908 119.908 117.739 2.169 RESID 19 (T): C 175.817 175.817 176.714 -0.897 RESID 19 (T): CA 65.762 65.762 66.702 -0.940 RESID 19 (T): CB 67.762 67.762 68.422 -0.660 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 122.372 -1.026 RESID 20 (L): C 178.591 178.591 179.266 -0.675 RESID 20 (L): CA 57.830 57.830 58.400 -0.570 RESID 20 (L): CB 40.426 40.426 41.652 -1.226 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.485 -1.154 RESID 21 (N): C 177.526 177.526 177.450 0.076 RESID 21 (N): CA 55.679 55.679 56.475 -0.796 RESID 21 (N): CB 37.657 37.657 38.814 -1.157 RESID 21 (N): H 8.517 8.517 8.296 0.221 RESID 22 (A): N 122.526 122.526 123.508 -0.982 RESID 22 (A): CA 54.428 54.428 55.183 -0.755 RESID 22 (A): CB 17.409 17.409 18.030 -0.622 RESID 22 (A): H 7.702 7.702 7.978 -0.276 RESID 23 (W): C 175.906 175.906 178.099 -2.193 RESID 23 (W): CA 58.122 58.122 60.113 -1.991 RESID 23 (W): CB 29.341 29.341 29.912 -0.571 RESID 24 (V): N 118.480 118.480 118.292 0.188 RESID 24 (V): C 178.306 178.306 177.841 0.465 RESID 24 (V): CA 66.097 66.097 66.070 0.027 RESID 24 (V): CB 30.675 30.675 31.200 -0.525 RESID 24 (V): H 8.221 8.221 8.112 0.109 RESID 25 (K): N 118.035 118.035 121.513 -3.478 RESID 25 (K): C 178.704 178.704 178.632 0.072 RESID 25 (K): CA 58.386 58.386 59.431 -1.045 RESID 25 (K): CB 30.792 30.792 32.342 -1.550 RESID 25 (K): H 7.698 7.698 7.511 0.187 RESID 26 (V): C 177.469 177.469 177.981 -0.512 RESID 26 (V): CA 65.601 65.601 66.651 -1.050 RESID 27 (V): N 120.533 120.533 118.834 1.699 RESID 27 (V): C 179.017 179.017 177.682 1.335 RESID 27 (V): CA 65.302 65.302 66.077 -0.775 RESID 27 (V): CB 29.846 29.846 30.686 -0.840 RESID 27 (V): H 7.246 7.246 7.361 -0.115 RESID 28 (E): N 119.999 119.999 119.270 0.729 RESID 28 (E): C 178.548 178.548 179.308 -0.760 RESID 28 (E): CA 58.829 58.829 59.342 -0.513 RESID 28 (E): CB 28.996 28.996 29.530 -0.534 RESID 28 (E): H 8.163 8.163 7.579 0.584 RESID 29 (E): N 116.358 116.358 118.281 -1.923 RESID 29 (E): C 178.425 178.425 178.621 -0.196 RESID 29 (E): CA 58.042 58.042 58.094 -0.052 RESID 29 (E): CB 29.953 29.953 30.440 -0.487 RESID 29 (E): H 8.002 8.002 8.021 -0.019 RESID 30 (K): N 115.943 115.943 119.515 -3.572 RESID 30 (K): C 176.723 176.723 175.840 0.883 RESID 30 (K): CA 54.979 54.979 53.926 1.053 RESID 30 (K): CB 31.428 31.428 30.124 1.304 RESID 30 (K): H 8.310 8.310 8.242 0.068 RESID 31 (A): N 123.665 123.665 123.396 0.269 RESID 31 (A): C 174.015 174.015 176.718 -2.703 RESID 31 (A): CA 52.642 52.642 54.424 -1.782 RESID 31 (A): CB 16.588 16.588 18.443 -1.855 RESID 31 (A): H 7.781 7.781 7.276 0.505 RESID 32 (F): N 113.862 113.862 117.185 -3.323 RESID 32 (F): C 174.661 174.661 174.569 0.092 RESID 32 (F): CA 57.609 57.609 56.012 1.597 RESID 32 (F): CB 36.578 36.578 37.998 -1.420 RESID 32 (F): H 7.179 7.179 8.012 -0.833 RESID 33 (S): N 114.864 114.864 117.512 -2.648 RESID 33 (S): C 173.330 173.330 174.810 -1.480 RESID 33 (S): CA 56.575 56.575 55.927 0.648 RESID 33 (S): CB 62.710 62.710 64.242 -1.532 RESID 33 (S): H 7.105 7.105 7.555 -0.450 RESID 34 (P): C 178.587 178.587 178.043 0.544 RESID 34 (P): CA 65.758 65.758 65.266 0.492 RESID 34 (P): CB 30.853 30.853 31.759 -0.906 RESID 35 (E): N 116.240 116.240 118.150 -1.910 RESID 35 (E): C 177.344 177.344 178.387 -1.043 RESID 35 (E): CA 58.325 58.325 58.634 -0.309 RESID 35 (E): CB 28.896 28.896 28.967 -0.071 RESID 35 (E): H 8.506 8.506 7.749 0.757 RESID 36 (V): N 117.206 117.206 119.687 -2.481 RESID 36 (V): C 176.812 176.812 177.200 -0.388 RESID 36 (V): CA 64.643 64.643 66.056 -1.413 RESID 36 (V): CB 30.708 30.708 32.081 -1.373 RESID 36 (V): H 8.179 8.179 7.800 0.379 RESID 37 (I): N 119.576 119.576 120.423 -0.847 RESID 37 (I): C 175.364 175.364 174.857 0.507 RESID 37 (I): CA 67.294 67.294 67.289 0.005 RESID 37 (I): CB 34.031 34.031 35.550 -1.520 RESID 37 (I): H 7.438 7.438 7.581 -0.143 RESID 38 (P): C 180.208 180.208 179.052 1.156 RESID 38 (P): CA 64.991 64.991 65.968 -0.977 RESID 38 (P): CB 29.647 29.647 31.593 -1.946 RESID 39 (M): N 116.413 116.413 116.584 -0.171 RESID 39 (M): C 177.328 177.328 178.307 -0.979 RESID 39 (M): CA 57.774 57.774 57.626 0.148 RESID 39 (M): CB 31.107 31.107 31.713 -0.606 RESID 39 (M): H 7.024 7.024 7.526 -0.502 RESID 40 (F): N 120.989 120.989 120.984 0.005 RESID 40 (F): C 178.739 178.739 177.289 1.450 RESID 40 (F): CA 61.458 61.458 61.608 -0.151 RESID 40 (F): CB 37.571 37.571 38.907 -1.336 RESID 40 (F): H 8.736 8.736 8.979 -0.243 RESID 41 (S): N 114.834 114.834 115.649 -0.815 RESID 41 (S): C 175.784 175.784 175.776 0.008 RESID 41 (S): CA 61.979 61.979 61.453 0.526 RESID 41 (S): H 8.329 8.329 8.184 0.145 RESID 42 (A): N 122.458 122.458 123.705 -1.247 RESID 42 (A): C 180.324 180.324 180.396 -0.072 RESID 42 (A): CA 54.372 54.372 54.484 -0.112 RESID 42 (A): CB 17.418 17.418 18.928 -1.510 RESID 42 (A): H 7.710 7.710 7.456 0.254 RESID 44 (S): N 109.668 109.668 112.609 -2.941 RESID 44 (S): C 174.789 174.789 173.820 0.969 RESID 44 (S): CA 57.032 57.032 58.102 -1.070 RESID 44 (S): CB 62.801 62.801 62.674 0.127 RESID 44 (S): H 7.079 7.079 7.538 -0.459 RESID 45 (E): N 125.622 125.622 121.443 4.179 RESID 45 (E): C 178.227 178.227 177.013 1.214 RESID 45 (E): CA 57.752 57.752 57.589 0.163 RESID 45 (E): CB 28.288 28.288 29.565 -1.277 RESID 45 (E): H 7.015 7.015 7.044 -0.029 RESID 46 (G): N 115.828 115.828 111.259 4.569 RESID 46 (G): C 174.318 174.318 174.289 0.029 RESID 46 (G): CA 45.438 45.438 44.918 0.520 RESID 46 (G): H 9.212 9.212 8.442 0.770 RESID 47 (A): N 120.284 120.284 124.748 -4.464 RESID 47 (A): C 178.457 178.457 177.073 1.384 RESID 47 (A): CA 52.699 52.699 52.082 0.617 RESID 47 (A): CB 19.291 19.291 19.549 -0.258 RESID 47 (A): H 7.416 7.416 7.464 -0.048 RESID 48 (T): N 109.449 109.449 116.251 -6.802 RESID 48 (T): C 174.625 174.625 174.533 0.092 RESID 48 (T): CA 59.499 59.499 60.367 -0.868 RESID 48 (T): CB 68.913 68.913 68.441 0.472 RESID 48 (T): H 8.718 8.718 8.183 0.535 RESID 49 (P): C 176.943 176.943 178.449 -1.506 RESID 49 (P): CA 66.751 66.751 66.305 0.447 RESID 49 (P): CB 29.736 29.736 31.639 -1.903 RESID 50 (Q): N 116.424 116.424 117.218 -0.794 RESID 50 (Q): C 178.919 178.919 177.794 1.125 RESID 50 (Q): CA 59.693 59.693 59.136 0.557 RESID 50 (Q): CB 28.084 28.084 28.256 -0.172 RESID 50 (Q): H 8.342 8.342 7.903 0.439 RESID 51 (D): N 120.826 120.826 120.405 0.421 RESID 51 (D): C 178.224 178.224 179.038 -0.814 RESID 51 (D): CA 57.228 57.228 57.272 -0.044 RESID 51 (D): CB 40.617 40.617 40.569 0.048 RESID 51 (D): H 7.919 7.919 7.644 0.275 RESID 52 (L): N 120.317 120.317 119.685 0.632 RESID 52 (L): C 178.982 178.982 179.123 -0.141 RESID 52 (L): CA 57.690 57.690 58.188 -0.498 RESID 52 (L): CB 39.442 39.442 41.780 -2.338 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.222 0.941 RESID 53 (N): C 178.149 178.149 177.564 0.585 RESID 53 (N): CA 56.040 56.040 56.064 -0.024 RESID 53 (N): CB 36.716 36.716 38.553 -1.837 RESID 53 (N): H 8.595 8.595 8.398 0.197 RESID 54 (T): N 120.183 120.183 118.224 1.959 RESID 54 (T): C 177.093 177.093 176.644 0.449 RESID 54 (T): CA 66.747 66.747 66.959 -0.212 RESID 54 (T): CB 67.605 67.605 68.896 -1.291 RESID 54 (T): H 8.362 8.362 8.059 0.303 RESID 55 (M): N 120.374 120.374 119.393 0.981 RESID 55 (M): C 179.477 179.477 179.310 0.167 RESID 55 (M): CA 59.922 59.922 58.000 1.922 RESID 55 (M): CB 32.091 32.091 31.612 0.479 RESID 55 (M): H 7.905 7.905 7.983 -0.078 RESID 56 (L): N 121.034 121.034 120.099 0.935 RESID 56 (L): C 178.977 178.977 179.466 -0.489 RESID 56 (L): CA 57.690 57.690 57.547 0.143 RESID 56 (L): CB 40.223 40.223 41.323 -1.100 RESID 56 (L): H 8.525 8.525 8.044 0.481 RESID 57 (N): N 116.447 116.447 118.509 -2.062 RESID 57 (N): C 177.102 177.102 177.737 -0.635 RESID 57 (N): CA 54.773 54.773 56.035 -1.262 RESID 57 (N): CB 37.490 37.490 38.782 -1.292 RESID 57 (N): H 8.375 8.375 8.645 -0.270 RESID 58 (T): N 111.724 111.724 114.646 -2.922 RESID 58 (T): C 174.958 174.958 175.686 -0.728 RESID 58 (T): CA 63.653 63.653 65.255 -1.602 RESID 58 (T): CB 68.986 68.986 69.127 -0.141 RESID 58 (T): H 7.483 7.483 7.871 -0.388 RESID 59 (V): N 120.153 120.153 115.749 4.404 RESID 59 (V): C 175.994 175.994 176.641 -0.647 RESID 59 (V): CA 62.564 62.564 60.525 2.039 RESID 59 (V): CB 30.523 30.523 31.240 -0.717 RESID 59 (V): H 7.307 7.307 7.542 -0.235 RESID 60 (G): N 113.309 113.309 111.052 2.257 RESID 60 (G): C 174.472 174.472 175.259 -0.787 RESID 60 (G): CA 44.892 44.892 47.302 -2.410 RESID 60 (G): H 8.197 8.197 7.504 0.693 RESID 61 (G): N 108.981 108.981 108.563 0.418 RESID 61 (G): C 173.931 173.931 175.424 -1.493 RESID 61 (G): CA 44.938 44.938 45.988 -1.050 RESID 61 (G): H 8.205 8.205 8.395 -0.190 RESID 62 (H): N 119.423 119.423 122.916 -3.493 RESID 62 (H): CA 55.375 55.375 55.742 -0.367 RESID 62 (H): CB 28.338 28.338 27.948 0.390 RESID 62 (H): H 8.249 8.249 7.799 0.450 RESID 63 (Q): N 120.112 120.112 125.338 -5.226 RESID 63 (Q): C 178.619 178.619 177.068 1.551 RESID 63 (Q): CA 60.016 60.016 59.163 0.853 RESID 63 (Q): CB 27.470 27.470 28.333 -0.863 RESID 63 (Q): H 8.312 8.312 8.022 0.290 RESID 64 (A): N 122.070 122.070 122.011 0.059 RESID 64 (A): C 180.645 180.645 179.249 1.396 RESID 64 (A): CA 54.363 54.363 54.522 -0.159 RESID 64 (A): CB 16.830 16.830 17.687 -0.857 RESID 64 (A): H 8.646 8.646 8.484 0.162 RESID 65 (A): N 122.101 122.101 121.803 0.298 RESID 65 (A): C 179.165 179.165 179.221 -0.056 RESID 65 (A): CA 54.323 54.323 55.026 -0.703 RESID 65 (A): CB 17.403 17.403 18.575 -1.171 RESID 65 (A): H 7.938 7.938 8.278 -0.340 RESID 66 (M): N 115.922 115.922 118.491 -2.569 RESID 66 (M): C 179.437 179.437 178.323 1.114 RESID 66 (M): CA 56.210 56.210 58.304 -2.094 RESID 66 (M): CB 29.680 29.680 32.016 -2.336 RESID 66 (M): H 8.328 8.328 8.484 -0.156 RESID 67 (Q): N 120.598 120.598 118.457 2.141 RESID 67 (Q): C 178.374 178.374 178.459 -0.085 RESID 67 (Q): CA 58.420 58.420 58.817 -0.397 RESID 67 (Q): CB 26.882 26.882 28.184 -1.302 RESID 67 (Q): H 8.174 8.174 8.200 -0.026 RESID 68 (M): N 119.693 119.693 120.500 -0.807 RESID 68 (M): C 179.669 179.669 178.418 1.251 RESID 68 (M): CA 58.406 58.406 57.776 0.630 RESID 68 (M): CB 31.717 31.717 32.197 -0.480 RESID 68 (M): H 7.557 7.557 7.693 -0.136 RESID 69 (L): N 123.248 123.248 119.886 3.362 RESID 69 (L): C 178.454 178.454 178.847 -0.393 RESID 69 (L): CA 58.521 58.521 57.999 0.522 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.287 8.287 8.394 -0.107 RESID 70 (K): N 119.528 119.528 120.152 -0.624 RESID 70 (K): C 178.891 178.891 178.625 0.266 RESID 70 (K): CA 59.369 59.369 60.389 -1.020 RESID 70 (K): CB 30.800 30.800 32.275 -1.475 RESID 70 (K): H 8.306 8.306 8.358 -0.052 RESID 71 (E): N 119.059 119.059 118.189 0.870 RESID 71 (E): C 179.464 179.464 179.215 0.249 RESID 71 (E): CA 59.103 59.103 59.027 0.076 RESID 71 (E): CB 28.395 28.395 29.114 -0.719 RESID 71 (E): H 8.163 8.163 7.934 0.229 RESID 72 (T): N 117.976 117.976 116.966 1.010 RESID 72 (T): C 175.916 175.916 176.493 -0.577 RESID 72 (T): CA 66.907 66.907 67.356 -0.449 RESID 72 (T): CB 68.163 68.163 68.671 -0.507 RESID 72 (T): H 7.794 7.794 7.677 0.117 RESID 73 (I): N 122.293 122.293 122.029 0.264 RESID 73 (I): C 176.844 176.844 177.580 -0.736 RESID 73 (I): CA 65.347 65.347 65.771 -0.424 RESID 73 (I): CB 37.020 37.020 37.838 -0.818 RESID 73 (I): H 8.260 8.260 8.584 -0.324 RESID 74 (N): N 116.956 116.956 118.135 -1.179 RESID 74 (N): C 178.642 178.642 177.605 1.037 RESID 74 (N): CA 55.588 55.588 56.750 -1.162 RESID 74 (N): CB 37.023 37.023 38.190 -1.167 RESID 74 (N): H 8.165 8.165 8.574 -0.409 RESID 75 (E): N 122.128 122.128 120.688 1.440 RESID 75 (E): C 179.549 179.549 178.610 0.939 RESID 75 (E): CA 58.896 58.896 59.080 -0.184 RESID 75 (E): CB 28.408 28.408 29.209 -0.801 RESID 75 (E): H 7.915 7.915 7.862 0.053 RESID 76 (E): N 120.857 120.857 119.206 1.651 RESID 76 (E): C 179.419 179.419 178.511 0.908 RESID 76 (E): CA 57.647 57.647 58.290 -0.643 RESID 76 (E): CB 26.078 26.078 28.394 -2.316 RESID 76 (E): H 8.090 8.090 8.110 -0.020 RESID 77 (A): N 124.318 124.318 121.287 3.031 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.437 54.437 54.857 -0.420 RESID 77 (A): CB 16.640 16.640 17.969 -1.329 RESID 77 (A): H 8.246 8.246 7.930 0.316 RESID 78 (A): N 119.667 119.667 120.580 -0.913 RESID 78 (A): C 181.374 181.374 179.980 1.394 RESID 78 (A): CA 54.261 54.261 54.973 -0.712 RESID 78 (A): CB 16.777 16.777 18.240 -1.463 RESID 78 (A): H 7.439 7.439 7.727 -0.288 RESID 79 (E): N 121.472 121.472 119.042 2.430 RESID 79 (E): C 178.435 178.435 178.536 -0.101 RESID 79 (E): CA 58.099 58.099 58.978 -0.879 RESID 79 (E): CB 28.086 28.086 29.621 -1.535 RESID 79 (E): H 7.696 7.696 7.619 0.077 RESID 80 (W): N 121.572 121.572 122.028 -0.456 RESID 80 (W): C 179.617 179.617 178.518 1.099 RESID 80 (W): CA 61.361 61.361 60.569 0.792 RESID 80 (W): CB 28.839 28.839 29.721 -0.882 RESID 80 (W): H 8.413 8.413 8.759 -0.346 RESID 81 (D): N 120.002 120.002 119.761 0.241 RESID 81 (D): C 178.558 178.558 177.771 0.787 RESID 81 (D): CA 57.136 57.136 57.252 -0.116 RESID 81 (D): CB 38.951 38.951 40.829 -1.878 RESID 81 (D): H 8.161 8.161 8.214 -0.053 RESID 82 (R): N 121.010 121.010 118.978 2.032 RESID 82 (R): C 178.218 178.218 178.159 0.059 RESID 82 (R): CA 58.773 58.773 58.737 0.036 RESID 82 (R): CB 29.605 29.605 30.289 -0.684 RESID 82 (R): H 7.766 7.766 7.379 0.387 RESID 83 (L): N 117.107 117.107 118.488 -1.381 RESID 83 (L): C 176.303 176.303 177.126 -0.823 RESID 83 (L): CA 54.728 54.728 56.518 -1.790 RESID 83 (L): CB 41.570 41.570 42.395 -0.825 RESID 83 (L): H 7.525 7.525 7.832 -0.307 RESID 84 (H): N 117.358 117.358 114.136 3.222 RESID 84 (H): CA 52.667 52.667 52.542 0.124 RESID 84 (H): CB 26.492 26.492 28.492 -2.000 RESID 84 (H): H 7.603 7.603 7.971 -0.368 RESID 85 (P): C 177.121 177.121 176.905 0.216 RESID 85 (P): CA 62.693 62.693 62.656 0.037 RESID 85 (P): CB 30.970 30.970 32.515 -1.545 RESID 86 (V): N 121.059 121.059 118.721 2.338 RESID 86 (V): C 176.303 176.303 176.163 0.140 RESID 86 (V): CA 61.702 61.702 62.621 -0.919 RESID 86 (V): CB 31.957 31.957 32.651 -0.694 RESID 86 (V): H 8.126 8.126 8.055 0.071 RESID 87 (H): N 125.415 125.415 121.113 4.302 RESID 87 (H): CA 55.425 55.425 54.479 0.946 RESID 87 (H): CB 29.192 29.192 30.061 -0.869 RESID 87 (H): H 8.746 8.746 8.063 0.683 RESID 88 (A): N 127.648 127.648 127.662 -0.014 RESID 88 (A): C 177.480 177.480 178.047 -0.567 RESID 88 (A): CA 51.855 51.855 52.621 -0.766 RESID 88 (A): CB 18.400 18.400 18.987 -0.587 RESID 88 (A): H 8.377 8.377 8.614 -0.237 RESID 89 (G): N 109.302 109.302 108.754 0.548 RESID 89 (G): C 171.236 171.236 173.536 -2.300 RESID 89 (G): CA 43.948 43.948 43.970 -0.022 RESID 89 (G): H 7.929 7.929 8.223 -0.294 RESID 90 (P): C 176.953 176.953 176.380 0.573 RESID 90 (P): CA 62.511 62.511 62.883 -0.372 RESID 90 (P): CB 31.228 31.228 32.684 -1.456 RESID 91 (I): N 122.181 122.181 117.051 5.130 RESID 91 (I): C 175.776 175.776 175.465 0.311 RESID 91 (I): CA 59.711 59.711 60.357 -0.646 RESID 91 (I): CB 37.679 37.679 38.502 -0.823 RESID 91 (I): H 8.239 8.239 8.070 0.169 RESID 92 (A): N 130.746 130.746 129.902 0.844 RESID 92 (A): C 175.049 175.049 177.330 -2.281 RESID 92 (A): CA 50.054 50.054 50.624 -0.570 RESID 92 (A): CB 17.059 17.059 18.253 -1.194 RESID 92 (A): H 8.260 8.260 8.463 -0.203 RESID 93 (P): C 178.165 178.165 177.180 0.985 RESID 93 (P): CA 63.580 63.580 64.461 -0.881 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.807 8.468 RESID 94 (G): C 174.269 174.269 173.818 0.451 RESID 94 (G): CA 44.895 44.895 44.926 -0.031 RESID 94 (G): H 8.610 8.610 8.145 0.465 RESID 95 (Q): N 120.052 120.052 118.822 1.230 RESID 95 (Q): C 175.195 175.195 175.276 -0.081 RESID 95 (Q): CA 54.175 54.175 54.300 -0.125 RESID 95 (Q): CB 28.925 28.925 31.220 -2.295 RESID 95 (Q): H 7.785 7.785 7.915 -0.130 RESID 96 (M): N 121.572 121.572 119.822 1.750 RESID 96 (M): C 176.072 176.072 175.895 0.177 RESID 96 (M): CA 54.297 54.297 53.446 0.851 RESID 96 (M): CB 33.491 33.491 34.331 -0.840 RESID 96 (M): H 8.414 8.414 8.300 0.114 RESID 97 (R): N 123.907 123.907 124.585 -0.678 RESID 97 (R): C 174.875 174.875 176.109 -1.234 RESID 97 (R): CA 54.851 54.851 56.375 -1.524 RESID 97 (R): CB 29.102 29.102 31.143 -2.041 RESID 97 (R): H 8.664 8.664 8.608 0.056 RESID 98 (E): N 123.482 123.482 126.124 -2.642 RESID 98 (E): C 174.698 174.698 175.038 -0.340 RESID 98 (E): CA 53.830 53.830 54.691 -0.862 RESID 98 (E): CB 28.870 28.870 29.444 -0.574 RESID 98 (E): H 8.642 8.642 8.797 -0.155 RESID 99 (P): C 177.311 177.311 176.808 0.503 RESID 99 (P): CA 62.255 62.255 62.011 0.243 RESID 100 (R): N 122.208 122.208 120.818 1.390 RESID 100 (R): C 178.541 178.541 178.519 0.022 RESID 100 (R): CA 52.801 52.801 53.993 -1.192 RESID 100 (R): CB 29.642 29.642 31.317 -1.675 RESID 100 (R): H 9.697 9.697 8.412 1.285 RESID 101 (G): N 117.170 117.170 108.691 8.479 RESID 101 (G): C 176.082 176.082 176.009 0.073 RESID 101 (G): CA 48.020 48.020 47.379 0.641 RESID 101 (G): H 11.573 11.573 9.135 2.438 RESID 102 (S): N 115.094 115.094 115.338 -0.244 RESID 102 (S): C 176.937 176.937 175.854 1.083 RESID 102 (S): CA 60.434 60.434 60.584 -0.150 RESID 102 (S): CB 61.273 61.273 62.316 -1.043 RESID 102 (S): H 9.196 9.196 8.362 0.834 RESID 103 (D): N 123.328 123.328 123.735 -0.407 RESID 103 (D): C 179.792 179.792 177.908 1.884 RESID 103 (D): CA 56.436 56.436 56.929 -0.493 RESID 103 (D): CB 40.620 40.620 40.379 0.241 RESID 103 (D): H 7.310 7.310 7.355 -0.045 RESID 104 (I): N 126.102 126.102 118.989 7.113 RESID 104 (I): C 172.720 172.720 176.505 -3.785 RESID 104 (I): CA 65.307 65.307 64.001 1.306 RESID 104 (I): CB 35.733 35.733 37.425 -1.692 RESID 104 (I): H 7.372 7.372 7.431 -0.059 RESID 105 (A): N 112.554 112.554 118.240 -5.686 RESID 105 (A): C 177.247 177.247 177.563 -0.316 RESID 105 (A): CA 50.100 50.100 51.628 -1.528 RESID 105 (A): CB 17.583 17.583 19.127 -1.544 RESID 105 (A): H 6.904 6.904 7.538 -0.634 RESID 106 (G): N 102.538 102.538 106.851 -4.313 RESID 106 (G): C 173.806 173.806 175.568 -1.762 RESID 106 (G): CA 44.927 44.927 45.736 -0.810 RESID 106 (G): H 6.898 6.898 7.252 -0.354 RESID 107 (T): N 113.544 113.544 115.065 -1.521 RESID 107 (T): C 177.016 177.016 175.660 1.356 RESID 107 (T): CA 63.516 63.516 65.014 -1.498 RESID 107 (T): CB 68.163 68.163 68.963 -0.800 RESID 107 (T): H 8.163 8.163 7.955 0.208 RESID 108 (T): N 106.573 106.573 112.995 -6.422 RESID 108 (T): C 173.268 173.268 174.152 -0.884 RESID 108 (T): CA 60.605 60.605 61.585 -0.980 RESID 108 (T): CB 68.841 68.841 69.637 -0.796 RESID 108 (T): H 7.075 7.075 7.589 -0.514 RESID 109 (S): N 112.536 112.536 117.233 -4.697 RESID 109 (S): C 174.094 174.094 173.673 0.421 RESID 109 (S): CA 53.701 53.701 57.013 -3.312 RESID 109 (S): CB 65.895 65.895 66.794 -0.899 RESID 109 (S): H 7.060 7.060 7.758 -0.698 RESID 110 (T): N 113.004 113.004 113.890 -0.886 RESID 110 (T): C 175.876 175.876 175.774 0.102 RESID 110 (T): CA 59.162 59.162 60.157 -0.995 RESID 110 (T): CB 70.769 70.769 70.346 0.423 RESID 110 (T): H 8.787 8.787 8.514 0.273 RESID 111 (L): N 122.967 122.967 123.461 -0.494 RESID 111 (L): C 178.174 178.174 178.264 -0.090 RESID 111 (L): CA 56.860 56.860 57.941 -1.081 RESID 111 (L): CB 39.984 39.984 41.167 -1.183 RESID 111 (L): H 8.741 8.741 8.682 0.059 RESID 112 (Q): N 116.024 116.024 116.982 -0.958 RESID 112 (Q): C 179.694 179.694 178.619 1.075 RESID 112 (Q): CA 59.104 59.104 59.020 0.084 RESID 112 (Q): CB 26.831 26.831 27.587 -0.756 RESID 112 (Q): H 8.081 8.081 8.814 -0.733 RESID 113 (E): N 121.141 121.141 120.085 1.056 RESID 113 (E): C 177.759 177.759 179.045 -1.286 RESID 113 (E): CA 58.358 58.358 59.086 -0.728 RESID 113 (E): CB 28.283 28.283 29.130 -0.847 RESID 113 (E): H 7.593 7.593 7.648 -0.055 RESID 114 (Q): N 118.198 118.198 119.393 -1.195 RESID 114 (Q): C 178.242 178.242 178.643 -0.401 RESID 114 (Q): CA 59.583 59.583 59.474 0.109 RESID 114 (Q): CB 26.944 26.944 28.923 -1.979 RESID 114 (Q): H 7.933 7.933 8.155 -0.222 RESID 115 (I): N 118.448 118.448 120.114 -1.666 RESID 115 (I): C 179.560 179.560 178.365 1.195 RESID 115 (I): CA 65.155 65.155 64.770 0.385 RESID 115 (I): CB 37.279 37.279 37.766 -0.487 RESID 115 (I): H 8.568 8.568 8.611 -0.043 RESID 116 (G): N 111.302 111.302 108.086 3.216 RESID 116 (G): C 176.050 176.050 175.613 0.437 RESID 116 (G): CA 46.771 46.771 46.832 -0.061 RESID 116 (G): H 8.091 8.091 8.099 -0.008 RESID 117 (W): N 121.876 121.876 121.080 0.796 RESID 117 (W): C 178.942 178.942 178.200 0.742 RESID 117 (W): CA 61.621 61.621 58.765 2.856 RESID 117 (W): CB 26.857 26.857 29.486 -2.629 RESID 117 (W): H 8.199 8.199 7.822 0.377 RESID 118 (M): N 116.528 116.528 117.957 -1.429 RESID 118 (M): C 177.384 177.384 177.320 0.064 RESID 118 (M): CA 59.275 59.275 57.859 1.416 RESID 118 (M): CB 33.959 33.959 32.544 1.415 RESID 118 (M): H 8.442 8.442 8.360 0.082 RESID 119 (T): N 105.036 105.036 108.518 -3.482 RESID 119 (T): C 173.698 173.698 174.559 -0.861 RESID 119 (T): CA 60.667 60.667 61.559 -0.892 RESID 119 (T): CB 69.513 69.513 69.152 0.361 RESID 119 (T): H 7.840 7.840 7.817 0.023 RESID 120 (H): N 123.828 123.828 123.479 0.349 RESID 120 (H): CA 56.865 56.865 56.446 0.419 RESID 120 (H): CB 28.064 28.064 31.287 -3.223 RESID 120 (H): H 7.160 7.160 7.876 -0.716 RESID 121 (N): N 119.862 119.862 120.243 -0.381 RESID 121 (N): C 172.676 172.676 173.408 -0.732 RESID 121 (N): CA 48.832 48.832 50.628 -1.796 RESID 121 (N): CB 39.097 39.097 38.143 0.954 RESID 121 (N): H 7.310 7.310 7.333 -0.023 RESID 123 (P): C 177.534 177.534 176.075 1.459 RESID 123 (P): CA 63.741 63.741 63.284 0.457 RESID 123 (P): CB 31.775 31.775 32.266 -0.491 RESID 124 (I): N 122.925 122.925 121.983 0.942 RESID 124 (I): C 176.283 176.283 174.817 1.466 RESID 124 (I): CA 58.730 58.730 57.192 1.538 RESID 124 (I): CB 37.233 37.233 37.915 -0.682 RESID 124 (I): H 8.174 8.174 8.641 -0.467 RESID 125 (P): C 176.868 176.868 177.772 -0.904 RESID 125 (P): CA 62.385 62.385 62.018 0.367 RESID 125 (P): CB 27.782 27.782 29.797 -2.015 RESID 126 (V): N 116.272 116.272 118.655 -2.383 RESID 126 (V): C 176.584 176.584 177.101 -0.517 RESID 126 (V): CA 65.369 65.369 65.786 -0.417 RESID 126 (V): CB 29.835 29.835 30.488 -0.653 RESID 126 (V): H 8.968 8.968 8.188 0.780 RESID 127 (G): N 106.453 106.453 108.631 -2.178 RESID 127 (G): C 174.703 174.703 175.419 -0.716 RESID 127 (G): CA 46.759 46.759 47.278 -0.519 RESID 127 (G): H 7.649 7.649 8.460 -0.811 RESID 128 (E): N 121.659 121.659 121.856 -0.197 RESID 128 (E): C 179.564 179.564 178.637 0.927 RESID 128 (E): CA 57.803 57.803 59.116 -1.313 RESID 128 (E): CB 28.427 28.427 29.513 -1.086 RESID 128 (E): H 7.491 7.491 7.531 -0.040 RESID 129 (I): N 121.519 121.519 119.695 1.824 RESID 129 (I): C 176.160 176.160 177.568 -1.408 RESID 129 (I): CA 64.796 64.796 63.629 1.167 RESID 129 (I): CB 37.048 37.048 36.392 0.656 RESID 129 (I): H 7.994 7.994 7.988 0.006 RESID 130 (Y): N 117.160 117.160 120.138 -2.978 RESID 130 (Y): C 178.253 178.253 177.336 0.917 RESID 130 (Y): CA 55.169 55.169 60.302 -5.133 RESID 130 (Y): CB 35.832 35.832 37.772 -1.940 RESID 130 (Y): H 7.161 7.161 7.712 -0.551 RESID 131 (K): N 116.788 116.788 119.336 -2.548 RESID 131 (K): C 177.725 177.725 178.886 -1.161 RESID 131 (K): CA 59.987 59.987 59.823 0.164 RESID 131 (K): CB 31.065 31.065 32.169 -1.104 RESID 131 (K): H 7.892 7.892 7.805 0.087 RESID 132 (R): N 118.026 118.026 118.810 -0.784 RESID 132 (R): C 179.174 179.174 178.988 0.186 RESID 132 (R): CA 59.443 59.443 59.182 0.261 RESID 132 (R): CB 28.352 28.352 29.568 -1.216 RESID 132 (R): H 7.443 7.443 7.837 -0.394 RESID 133 (W): N 122.221 122.221 119.608 2.613 RESID 133 (W): C 178.412 178.412 178.934 -0.522 RESID 133 (W): CA 57.964 57.964 58.960 -0.996 RESID 133 (W): CB 28.473 28.473 28.284 0.189 RESID 133 (W): H 7.838 7.838 7.586 0.252 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.266 -0.060 RESID 134 (I): CA 64.967 64.967 65.790 -0.823 RESID 134 (I): CB 36.899 36.899 37.464 -0.565 RESID 134 (I): H 8.356 8.356 7.910 0.446 RESID 135 (I): N 121.563 121.563 120.013 1.550 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.368 0.378 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.920 1.990 RESID 136 (L): C 180.667 180.667 178.848 1.819 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.223 -0.028 RESID 137 (G): N 108.300 108.300 106.979 1.321 RESID 137 (G): C 175.559 175.559 176.090 -0.531 RESID 137 (G): CA 47.114 47.114 47.260 -0.145 RESID 137 (G): H 8.104 8.104 8.064 0.040 RESID 138 (L): N 123.101 123.101 122.767 0.334 RESID 138 (L): C 178.850 178.850 178.761 0.089 RESID 138 (L): CA 57.568 57.568 57.615 -0.047 RESID 138 (L): CB 40.986 40.986 41.424 -0.438 RESID 138 (L): H 9.333 9.333 8.266 1.067 RESID 139 (N): N 117.852 117.852 117.546 0.306 RESID 139 (N): C 177.742 177.742 177.446 0.296 RESID 139 (N): CA 56.533 56.533 56.573 -0.040 RESID 139 (N): CB 38.540 38.540 38.464 0.076 RESID 139 (N): H 8.600 8.600 8.355 0.245 RESID 140 (K): N 119.693 119.693 120.373 -0.680 RESID 140 (K): C 178.941 178.941 179.067 -0.126 RESID 140 (K): CA 59.532 59.532 59.394 0.138 RESID 140 (K): CB 31.590 31.590 32.380 -0.791 RESID 140 (K): H 7.498 7.498 7.558 -0.060 RESID 141 (I): N 120.496 120.496 120.147 0.349 RESID 141 (I): C 178.242 178.242 177.880 0.362 RESID 141 (I): CA 64.715 64.715 65.368 -0.653 RESID 141 (I): CB 37.361 37.361 38.046 -0.685 RESID 141 (I): H 7.830 7.830 7.966 -0.136 RESID 142 (V): N 118.907 118.907 118.641 0.266 RESID 142 (V): C 178.837 178.837 177.620 1.217 RESID 142 (V): CA 65.073 65.073 66.031 -0.959 RESID 142 (V): CB 30.815 30.815 31.259 -0.444 RESID 142 (V): H 8.405 8.405 8.258 0.147 RESID 143 (R): N 118.053 118.053 118.896 -0.843 RESID 143 (R): C 177.905 177.905 178.816 -0.911 RESID 143 (R): CA 57.985 57.985 58.928 -0.943 RESID 143 (R): CB 29.022 29.022 30.253 -1.231 RESID 143 (R): H 7.497 7.497 8.038 -0.541 RESID 144 (M): N 117.938 117.938 118.826 -0.888 RESID 144 (M): C 177.038 177.038 177.288 -0.250 RESID 144 (M): CA 57.002 57.002 56.865 0.137 RESID 144 (M): CB 31.937 31.937 32.658 -0.721 RESID 144 (M): H 7.794 7.794 7.784 0.010 RESID 145 (Y): N 117.996 117.996 118.661 -0.665 RESID 145 (Y): C 175.823 175.823 174.799 1.024 RESID 145 (Y): CA 58.392 58.392 58.838 -0.446 RESID 145 (Y): CB 38.055 38.055 38.493 -0.438 RESID 145 (Y): H 7.957 7.957 7.892 0.065 RESID 146 (S): N 117.703 117.703 114.039 3.664 RESID 146 (S): CA 55.843 55.843 55.483 0.360 RESID 146 (S): CB 62.819 62.819 65.247 -2.428 RESID 146 (S): H 7.816 7.816 7.197 0.619 RESID 147 (P): C 177.307 177.307 176.414 0.893 RESID 147 (P): CA 62.982 62.982 62.520 0.462 RESID 147 (P): CB 31.105 31.105 32.157 -1.052 RESID 148 (T): N 114.189 114.189 109.978 4.211 RESID 148 (T): C 174.384 174.384 173.499 0.885 RESID 148 (T): CA 61.754 61.754 61.051 0.703 RESID 148 (T): CB 69.126 69.126 71.040 -1.914 RESID 148 (T): H 8.243 8.243 8.081 0.162 RESID 149 (S): N 118.039 118.039 116.611 1.428 RESID 149 (S): C 176.049 176.049 175.069 0.980 RESID 149 (S): CA 57.084 57.084 58.199 -1.115 RESID 149 (S): CB 63.773 63.773 63.039 0.734 RESID 149 (S): H 8.209 8.209 8.120 0.089 RESID 150 (I): N 123.218 123.218 124.557 -1.339 RESID 150 (I): C 175.838 175.838 177.604 -1.766 RESID 150 (I): CA 61.409 61.409 62.202 -0.793 RESID 150 (I): CB 37.304 37.304 37.097 0.207 RESID 150 (I): H 8.462 8.462 8.223 0.239 RESID 151 (L): N 120.025 120.025 120.836 -0.811 RESID 151 (L): C 177.716 177.716 176.985 0.731 RESID 151 (L): CA 56.064 56.064 57.292 -1.228 RESID 151 (L): CB 40.557 40.557 42.134 -1.577 RESID 151 (L): H 7.571 7.571 7.746 -0.175 RESID 152 (D): N 116.908 116.908 114.639 2.269 RESID 152 (D): C 175.895 175.895 176.085 -0.190 RESID 152 (D): CA 53.746 53.746 53.032 0.714 RESID 152 (D): CB 41.286 41.286 40.885 0.401 RESID 152 (D): H 7.630 7.630 7.964 -0.334 RESID 153 (I): N 122.319 122.319 123.132 -0.813 RESID 153 (I): C 173.853 173.853 175.032 -1.179 RESID 153 (I): CA 59.638 59.638 60.747 -1.109 RESID 153 (I): CB 34.747 34.747 35.606 -0.859 RESID 153 (I): H 7.403 7.403 7.450 -0.047 RESID 154 (R): N 124.387 124.387 126.110 -1.723 RESID 154 (R): C 175.827 175.827 175.281 0.546 RESID 154 (R): CA 53.765 53.765 54.086 -0.321 RESID 154 (R): CB 31.680 31.680 32.731 -1.051 RESID 154 (R): H 8.139 8.139 7.988 0.151 RESID 155 (Q): N 127.249 127.249 125.530 1.719 RESID 155 (Q): C 177.138 177.138 176.403 0.735 RESID 155 (Q): CA 55.402 55.402 56.045 -0.643 RESID 155 (Q): CB 26.369 26.369 29.199 -2.830 RESID 155 (Q): H 7.672 7.672 7.590 0.082 RESID 156 (G): N 116.938 116.938 113.582 3.356 RESID 156 (G): C 173.487 173.487 174.874 -1.387 RESID 156 (G): CA 44.636 44.636 43.365 1.271 RESID 156 (G): H 9.758 9.758 8.930 0.828 RESID 157 (P): C 177.032 177.032 176.934 0.098 RESID 157 (P): CA 65.230 65.230 64.646 0.584 RESID 157 (P): CB 29.734 29.734 31.957 -2.224 RESID 158 (K): N 115.461 115.461 115.416 0.045 RESID 158 (K): C 175.647 175.647 175.728 -0.081 RESID 158 (K): CA 53.583 53.583 55.203 -1.620 RESID 158 (K): CB 31.253 31.253 32.373 -1.120 RESID 158 (K): H 8.450 8.450 8.115 0.335 RESID 159 (E): N 126.095 126.095 122.315 3.780 RESID 159 (E): C 174.613 174.613 174.934 -0.321 RESID 159 (E): CA 53.043 53.043 53.498 -0.455 RESID 159 (E): CB 30.960 30.960 30.338 0.622 RESID 159 (E): H 6.953 6.953 7.600 -0.647 RESID 160 (P): C 177.565 177.565 176.960 0.605 RESID 160 (P): CA 62.981 62.981 63.228 -0.247 RESID 160 (P): CB 31.564 31.564 32.136 -0.573 RESID 161 (F): N 128.287 128.287 125.182 3.105 RESID 161 (F): C 176.802 176.802 176.889 -0.087 RESID 161 (F): CA 62.535 62.535 62.277 0.258 RESID 161 (F): CB 38.448 38.448 39.723 -1.275 RESID 161 (F): H 9.394 9.394 9.179 0.215 RESID 162 (R): N 116.012 116.012 117.471 -1.459 RESID 162 (R): C 177.306 177.306 177.408 -0.102 RESID 162 (R): CA 59.309 59.309 58.708 0.601 RESID 162 (R): CB 28.973 28.973 28.784 0.189 RESID 162 (R): H 8.971 8.971 8.392 0.579 RESID 163 (D): N 119.311 119.311 120.766 -1.455 RESID 163 (D): C 178.200 178.200 177.593 0.607 RESID 163 (D): CA 56.674 56.674 56.807 -0.133 RESID 163 (D): CB 39.404 39.404 40.742 -1.338 RESID 163 (D): H 6.904 6.904 7.750 -0.846 RESID 164 (Y): N 124.751 124.751 121.828 2.923 RESID 164 (Y): C 175.827 175.827 177.643 -1.816 RESID 164 (Y): CA 59.022 59.022 60.950 -1.928 RESID 164 (Y): CB 37.334 37.334 38.240 -0.907 RESID 164 (Y): H 7.530 7.530 7.607 -0.077 RESID 165 (V): N 120.451 120.451 118.942 1.509 RESID 165 (V): C 177.809 177.809 177.884 -0.075 RESID 165 (V): CA 65.890 65.890 66.873 -0.983 RESID 165 (V): CB 30.516 30.516 31.090 -0.574 RESID 165 (V): H 8.199 8.199 8.041 0.158 RESID 166 (D): N 117.911 117.911 119.617 -1.706 RESID 166 (D): C 178.810 178.810 179.001 -0.191 RESID 166 (D): CA 57.211 57.211 57.493 -0.282 RESID 166 (D): CB 40.419 40.419 40.131 0.288 RESID 166 (D): H 7.436 7.436 7.811 -0.375 RESID 167 (R): N 119.417 119.417 119.693 -0.276 RESID 167 (R): C 178.956 178.956 178.671 0.285 RESID 167 (R): CA 59.500 59.500 59.597 -0.097 RESID 167 (R): CB 29.748 29.748 30.265 -0.517 RESID 167 (R): H 7.846 7.846 7.952 -0.106 RESID 168 (F): N 124.802 124.802 121.502 3.300 RESID 168 (F): C 177.173 177.173 177.136 0.037 RESID 168 (F): CA 61.738 61.738 61.813 -0.075 RESID 168 (F): CB 38.397 38.397 38.777 -0.380 RESID 168 (F): H 8.937 8.937 8.573 0.364 RESID 169 (Y): N 116.773 116.773 119.384 -2.611 RESID 169 (Y): C 178.933 178.933 177.424 1.509 RESID 169 (Y): CA 62.795 62.795 62.244 0.551 RESID 169 (Y): CB 36.463 36.463 38.466 -2.003 RESID 169 (Y): H 8.588 8.588 8.754 -0.166 RESID 170 (K): N 121.137 121.137 119.347 1.790 RESID 170 (K): C 179.460 179.460 179.177 0.283 RESID 170 (K): CA 59.469 59.469 59.436 0.033 RESID 170 (K): CB 31.416 31.416 31.977 -0.561 RESID 170 (K): H 8.188 8.188 8.358 -0.170 RESID 171 (T): N 117.164 117.164 116.480 0.684 RESID 171 (T): C 175.757 175.757 176.150 -0.393 RESID 171 (T): CA 65.985 65.985 65.700 0.285 RESID 171 (T): CB 67.866 67.866 68.514 -0.648 RESID 171 (T): H 7.593 7.593 7.870 -0.277 RESID 172 (L): N 122.652 122.652 121.837 0.815 RESID 172 (L): C 178.272 178.272 179.024 -0.752 RESID 172 (L): CA 57.093 57.093 57.595 -0.502 RESID 172 (L): CB 41.061 41.061 41.530 -0.469 RESID 172 (L): H 7.822 7.822 8.058 -0.236 RESID 173 (R): N 116.836 116.836 117.920 -1.084 RESID 173 (R): C 177.861 177.861 178.275 -0.414 RESID 173 (R): CA 57.454 57.454 58.096 -0.642 RESID 173 (R): CB 28.836 28.836 29.360 -0.524 RESID 173 (R): H 7.868 7.868 7.992 -0.124 RESID 174 (A): N 122.072 122.072 119.378 2.694 RESID 174 (A): C 178.754 178.754 177.408 1.346 RESID 174 (A): CA 53.140 53.140 52.196 0.944 RESID 174 (A): CB 17.696 17.696 19.047 -1.351 RESID 174 (A): H 7.502 7.502 7.258 0.244 RESID 175 (E): N 118.608 118.608 119.119 -0.511 RESID 175 (E): CA 56.862 56.862 55.043 1.819 RESID 175 (E): CB 29.061 29.061 30.095 -1.034 RESID 175 (E): H 7.891 7.891 7.440 0.451 RESID 176 (Q): C 176.010 176.010 174.710 1.300 RESID 176 (Q): CA 55.871 55.871 55.434 0.436 RESID 176 (Q): CB 27.612 27.612 28.072 -0.460 RESID 177 (A): N 123.211 123.211 126.685 -3.474 RESID 177 (A): C 177.935 177.935 176.060 1.875 RESID 177 (A): CA 52.492 52.492 50.675 1.817 RESID 177 (A): CB 18.267 18.267 21.146 -2.879 RESID 177 (A): H 7.910 7.910 8.233 -0.323 RESID 178 (S): N 114.405 114.405 115.392 -0.987 RESID 178 (S): C 174.829 174.829 175.706 -0.877 RESID 178 (S): CA 57.818 57.818 58.626 -0.808 RESID 178 (S): CB 63.324 63.324 64.770 -1.446 RESID 178 (S): H 8.050 8.050 8.345 -0.295 RESID 179 (Q): N 121.601 121.601 121.526 0.075 RESID 179 (Q): CA 56.477 56.477 59.298 -2.821 RESID 179 (Q): CB 28.612 28.612 28.710 -0.098 RESID 179 (Q): H 8.387 8.387 9.076 -0.689 RESID 182 (K): C 177.038 177.038 178.870 -1.832 RESID 183 (N): N 119.440 119.440 119.036 0.404 RESID 183 (N): C 175.535 175.535 177.374 -1.839 RESID 183 (N): CA 53.510 53.510 56.778 -3.268 RESID 183 (N): CB 38.063 38.063 38.463 -0.400 RESID 183 (N): H 8.361 8.361 8.367 -0.006 RESID 184 (A): N 123.874 123.874 122.485 1.389 RESID 184 (A): C 178.395 178.395 179.099 -0.704 RESID 184 (A): CA 53.252 53.252 54.957 -1.705 RESID 184 (A): CB 18.013 18.013 18.307 -0.294 RESID 184 (A): H 8.113 8.113 7.650 0.463 RESID 185 (A): N 122.374 122.374 121.012 1.362 RESID 185 (A): C 179.011 179.011 179.595 -0.584 RESID 185 (A): CA 52.991 52.991 55.494 -2.503 RESID 185 (A): CB 17.509 17.509 18.419 -0.910 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 110.173 4.695 RESID 186 (T): C 175.524 175.524 176.894 -1.370 RESID 186 (T): CA 64.805 64.805 65.708 -0.903 RESID 186 (T): CB 68.599 68.599 69.181 -0.582 RESID 186 (T): H 8.065 8.065 8.004 0.061 RESID 187 (E): N 120.429 120.429 120.177 0.252 RESID 187 (E): C 177.966 177.966 177.585 0.381 RESID 187 (E): CA 59.121 59.121 58.464 0.657 RESID 187 (E): CB 28.388 28.388 30.312 -1.924 RESID 187 (E): H 8.501 8.501 8.146 0.355 RESID 188 (T): N 113.138 113.138 113.632 -0.494 RESID 188 (T): C 176.432 176.432 175.887 0.545 RESID 188 (T): CA 64.518 64.518 64.528 -0.011 RESID 188 (T): CB 68.412 68.412 70.348 -1.936 RESID 188 (T): H 7.655 7.655 8.257 -0.602 RESID 189 (L): N 123.675 123.675 123.677 -0.002 RESID 189 (L): C 177.464 177.464 178.285 -0.821 RESID 189 (L): CA 57.020 57.020 58.123 -1.103 RESID 189 (L): CB 41.061 41.061 41.005 0.056 RESID 189 (L): H 7.774 7.774 7.927 -0.153 RESID 190 (L): N 119.986 119.986 120.501 -0.515 RESID 190 (L): C 180.380 180.380 177.858 2.522 RESID 190 (L): CA 57.020 57.020 57.808 -0.788 RESID 190 (L): CB 40.622 40.622 41.195 -0.573 RESID 190 (L): H 7.555 7.555 7.742 -0.187 RESID 191 (V): N 117.204 117.204 112.337 4.867 RESID 191 (V): C 177.419 177.419 178.595 -1.176 RESID 191 (V): CA 65.633 65.633 64.229 1.404 RESID 191 (V): CB 30.956 30.956 31.199 -0.243 RESID 191 (V): H 7.362 7.362 7.305 0.057 RESID 192 (Q): N 117.410 117.410 121.354 -3.944 RESID 192 (Q): C 177.688 177.688 177.747 -0.059 RESID 192 (Q): CA 58.390 58.390 58.548 -0.158 RESID 192 (Q): CB 27.993 27.993 28.607 -0.614 RESID 192 (Q): H 7.833 7.833 8.623 -0.790 RESID 193 (N): N 115.828 115.828 115.151 0.677 RESID 193 (N): C 174.885 174.885 173.987 0.898 RESID 193 (N): CA 52.412 52.412 52.952 -0.540 RESID 193 (N): CB 37.762 37.762 39.397 -1.635 RESID 193 (N): H 7.754 7.754 8.378 -0.624 RESID 194 (A): N 124.973 124.973 122.571 2.402 RESID 194 (A): C 175.707 175.707 176.805 -1.098 RESID 194 (A): CA 51.299 51.299 51.960 -0.661 RESID 194 (A): CB 17.899 17.899 19.636 -1.737 RESID 194 (A): H 7.223 7.223 7.479 -0.256 RESID 195 (N): N 119.681 119.681 119.783 -0.102 RESID 195 (N): C 172.979 172.979 175.376 -2.397 RESID 195 (N): CA 50.977 50.977 52.250 -1.273 RESID 195 (N): CB 34.826 34.826 37.715 -2.889 RESID 195 (N): H 8.998 8.998 8.335 0.663 RESID 196 (P): C 178.957 178.957 178.213 0.744 RESID 196 (P): CA 66.313 66.313 66.020 0.293 RESID 196 (P): CB 31.188 31.188 31.801 -0.613 RESID 197 (D): N 115.972 115.972 117.319 -1.347 RESID 197 (D): C 179.114 179.114 178.048 1.066 RESID 197 (D): CA 56.882 56.882 56.335 0.547 RESID 197 (D): CB 40.323 40.323 40.581 -0.258 RESID 197 (D): H 7.626 7.626 9.312 -1.686 RESID 198 (C): N 116.920 116.920 119.257 -2.337 RESID 198 (C): C 176.548 176.548 176.130 0.418 RESID 198 (C): CA 63.112 63.112 61.796 1.316 RESID 198 (C): CB 27.065 27.065 28.268 -1.203 RESID 198 (C): H 8.484 8.484 7.837 0.647 RESID 199 (K): N 122.047 122.047 121.015 1.032 RESID 199 (K): C 178.115 178.115 178.463 -0.348 RESID 199 (K): CA 60.964 60.964 60.013 0.951 RESID 199 (K): CB 31.374 31.374 32.357 -0.983 RESID 199 (K): H 9.403 9.403 8.560 0.843 RESID 200 (T): N 113.368 113.368 112.664 0.704 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.707 -0.194 RESID 201 (I): N 122.754 122.754 121.765 0.989 RESID 201 (I): C 178.422 178.422 178.311 0.111 RESID 201 (I): CA 63.967 63.967 63.974 -0.007 RESID 201 (I): CB 37.242 37.242 37.832 -0.590 RESID 201 (I): H 6.717 6.717 7.063 -0.346 RESID 202 (L): N 119.172 119.172 120.384 -1.212 RESID 202 (L): C 180.658 180.658 178.950 1.708 RESID 202 (L): CA 57.088 57.088 57.709 -0.621 RESID 202 (L): CB 40.987 40.987 41.444 -0.457 RESID 202 (L): H 8.393 8.393 8.478 -0.085 RESID 203 (K): N 119.364 119.364 118.597 0.767 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.964 0.333 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.475 -0.068 RESID 204 (A): N 120.509 120.509 121.098 -0.589 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.929 52.929 51.779 1.150 RESID 204 (A): CB 17.493 17.493 19.319 -1.826 RESID 204 (A): H 7.076 7.076 7.429 -0.353 RESID 205 (L): N 118.566 118.566 120.442 -1.876 RESID 205 (L): C 178.468 178.468 177.438 1.030 RESID 205 (L): CA 55.890 55.890 54.348 1.542 RESID 205 (L): CB 41.396 41.396 42.409 -1.013 RESID 205 (L): H 7.325 7.325 7.246 0.079 RESID 206 (G): N 104.977 104.977 107.459 -2.482 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.333 -0.421 RESID 206 (G): H 7.392 7.392 8.436 -1.044 RESID 207 (P): C 178.103 178.103 177.617 0.486 RESID 207 (P): CA 63.017 63.017 63.913 -0.896 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.870 3.120 RESID 208 (G): C 174.548 174.548 173.996 0.552 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.093 0.567 RESID 209 (A): N 123.671 123.671 123.852 -0.181 RESID 209 (A): C 177.737 177.737 177.349 0.388 RESID 209 (A): CA 52.003 52.003 52.520 -0.517 RESID 209 (A): CB 18.649 18.649 19.224 -0.575 RESID 209 (A): H 7.060 7.060 7.718 -0.658 RESID 210 (T): N 113.573 113.573 114.632 -1.059 RESID 210 (T): C 175.876 175.876 176.048 -0.172 RESID 210 (T): CA 59.969 59.969 61.619 -1.650 RESID 210 (T): CB 70.921 70.921 70.174 0.747 RESID 210 (T): H 8.509 8.509 8.011 0.498 RESID 211 (L): N 122.818 122.818 123.697 -0.879 RESID 211 (L): C 179.156 179.156 179.029 0.127 RESID 211 (L): CA 57.717 57.717 58.706 -0.989 RESID 211 (L): CB 40.094 40.094 41.363 -1.269 RESID 211 (L): H 8.808 8.808 8.743 0.065 RESID 212 (E): N 117.954 117.954 119.377 -1.423 RESID 212 (E): C 179.562 179.562 178.903 0.659 RESID 212 (E): CA 59.912 59.912 59.874 0.038 RESID 212 (E): CB 28.175 28.175 29.287 -1.112 RESID 212 (E): H 8.486 8.486 8.755 -0.269 RESID 213 (E): N 120.923 120.923 119.511 1.412 RESID 213 (E): C 180.145 180.145 179.060 1.085 RESID 213 (E): CA 59.008 59.008 59.381 -0.373 RESID 213 (E): CB 28.702 28.702 29.343 -0.641 RESID 213 (E): H 7.686 7.686 7.563 0.123 RESID 214 (M): N 120.367 120.367 119.484 0.883 RESID 214 (M): C 177.479 177.479 178.361 -0.882 RESID 214 (M): CA 59.799 59.799 59.937 -0.138 RESID 214 (M): CB 32.189 32.189 32.608 -0.418 RESID 214 (M): H 8.438 8.438 8.411 0.027 RESID 215 (M): N 117.265 117.265 119.614 -2.349 RESID 215 (M): C 179.727 179.727 178.218 1.509 RESID 215 (M): CA 58.940 58.940 58.442 0.498 RESID 215 (M): CB 31.807 31.807 32.085 -0.278 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 115.134 1.931 RESID 216 (T): C 176.723 176.723 176.939 -0.216 RESID 216 (T): CA 66.075 66.075 66.310 -0.235 RESID 216 (T): CB 68.120 68.120 68.745 -0.625 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.393 -1.109 RESID 217 (A): C 179.598 179.598 178.372 1.226 RESID 217 (A): CA 54.428 54.428 54.383 0.045 RESID 217 (A): CB 18.026 18.026 18.601 -0.575 RESID 217 (A): H 7.900 7.900 8.076 -0.176 RESID 218 (C): N 111.318 111.318 116.159 -4.841 RESID 218 (C): C 175.569 175.569 174.057 1.512 RESID 218 (C): CA 59.945 59.945 58.087 1.858 RESID 218 (C): CB 27.627 27.627 28.449 -0.822 RESID 218 (C): H 7.318 7.318 7.636 -0.318 RESID 219 (Q): N 122.549 122.549 121.518 1.031 RESID 219 (Q): C 176.515 176.515 176.280 0.235 RESID 219 (Q): CA 57.863 57.863 56.920 0.943 RESID 219 (Q): CB 27.685 27.685 28.190 -0.505 RESID 219 (Q): H 7.437 7.437 7.366 0.071 RESID 220 (G): N 110.115 110.115 113.174 -3.059 RESID 220 (G): C 174.546 174.546 173.955 0.591 RESID 220 (G): CA 44.931 44.931 45.467 -0.536 RESID 220 (G): H 8.555 8.555 8.723 -0.168 N HA C CA CB H RESID 3 (V): -0.091 ----- -0.291 -1.763 -2.029 -0.119 RESID 4 (Q): 0.441 ----- 1.224 -0.029 -0.911 -0.216 RESID 5 (N): 1.825 ----- -0.268 -2.885 -1.493 0.036 RESID 6 (L): -4.891 ----- 1.487 -0.140 -1.606 -0.582 RESID 7 (Q): -1.318 ----- -0.055 0.326 -0.261 -0.647 RESID 8 (G): 1.217 ----- 0.249 -0.168 ----- 0.402 RESID 9 (Q): 1.307 ----- -0.417 -1.246 -0.513 -0.165 RESID 10 (M): -1.963 ----- -0.398 -0.556 -0.708 -0.220 RESID 11 (V): 4.083 ----- 0.343 0.789 -0.562 0.113 RESID 12 (H): 0.117 ----- ----- 1.186 0.637 -0.114 RESID 13 (Q): -0.983 ----- -0.251 -0.560 0.642 0.145 RESID 14 (A): -1.029 ----- 0.308 -0.431 -1.647 0.004 RESID 15 (I): -1.085 ----- -1.799 -0.173 -0.558 -0.325 RESID 16 (S): 0.684 ----- 0.011 -1.816 -0.336 -0.078 RESID 17 (P): ----- ----- 0.404 -0.705 -0.857 ----- RESID 18 (R): -0.698 ----- 1.164 -0.671 -1.080 -0.660 RESID 19 (T): 2.169 ----- -0.897 -0.940 -0.660 0.270 RESID 20 (L): -1.026 ----- -0.675 -0.570 -1.226 -0.637 RESID 21 (N): -1.154 ----- 0.076 -0.796 -1.157 0.221 RESID 22 (A): -0.982 ----- ----- -0.755 -0.622 -0.276 RESID 23 (W): ----- ----- -2.193 -1.991 -0.571 ----- RESID 24 (V): 0.188 ----- 0.465 0.027 -0.525 0.109 RESID 25 (K): -3.478 ----- 0.072 -1.045 -1.550 0.187 RESID 26 (V): ----- ----- -0.512 -1.050 ----- ----- RESID 27 (V): 1.699 ----- 1.335 -0.775 -0.840 -0.115 RESID 28 (E): 0.729 ----- -0.760 -0.513 -0.534 0.584 RESID 29 (E): -1.923 ----- -0.196 -0.052 -0.487 -0.019 RESID 30 (K): -3.572 ----- 0.883 1.053 1.304 0.068 RESID 31 (A): 0.269 ----- -2.703 -1.782 -1.855 0.505 RESID 32 (F): -3.323 ----- 0.092 1.597 -1.420 -0.833 RESID 33 (S): -2.648 ----- -1.480 0.648 -1.532 -0.450 RESID 34 (P): ----- ----- 0.544 0.492 -0.906 ----- RESID 35 (E): -1.910 ----- -1.043 -0.309 -0.071 0.757 RESID 36 (V): -2.481 ----- -0.388 -1.413 -1.373 0.379 RESID 37 (I): -0.847 ----- 0.507 0.005 -1.520 -0.143 RESID 38 (P): ----- ----- 1.156 -0.977 -1.946 ----- RESID 39 (M): -0.171 ----- -0.979 0.148 -0.606 -0.502 RESID 40 (F): 0.005 ----- 1.450 -0.151 -1.336 -0.243 RESID 41 (S): -0.815 ----- 0.008 0.526 ----- 0.145 RESID 42 (A): -1.247 ----- -0.072 -0.112 -1.510 0.254 RESID 44 (S): -2.941 ----- 0.969 -1.070 0.127 -0.459 RESID 45 (E): 4.179 ----- 1.214 0.163 -1.277 -0.029 RESID 46 (G): 4.569 ----- 0.029 0.520 ----- 0.770 RESID 47 (A): -4.464 ----- 1.384 0.617 -0.258 -0.048 RESID 48 (T): -6.802 ----- 0.092 -0.868 0.472 0.535 RESID 49 (P): ----- ----- -1.506 0.447 -1.903 ----- RESID 50 (Q): -0.794 ----- 1.125 0.557 -0.172 0.439 RESID 51 (D): 0.421 ----- -0.814 -0.044 0.048 0.275 RESID 52 (L): 0.632 ----- -0.141 -0.498 -2.338 -0.300 RESID 53 (N): 0.941 ----- 0.585 -0.024 -1.837 0.197 RESID 54 (T): 1.959 ----- 0.449 -0.212 -1.291 0.303 RESID 55 (M): 0.981 ----- 0.167 1.922 0.479 -0.078 RESID 56 (L): 0.935 ----- -0.489 0.143 -1.100 0.481 RESID 57 (N): -2.062 ----- -0.635 -1.262 -1.292 -0.270 RESID 58 (T): -2.922 ----- -0.728 -1.602 -0.141 -0.388 RESID 59 (V): 4.404 ----- -0.647 2.039 -0.717 -0.235 RESID 60 (G): 2.257 ----- -0.787 -2.410 ----- 0.693 RESID 61 (G): 0.418 ----- -1.493 -1.050 ----- -0.190 RESID 62 (H): -3.493 ----- ----- -0.367 0.390 0.450 RESID 63 (Q): -5.226 ----- 1.551 0.853 -0.863 0.290 RESID 64 (A): 0.059 ----- 1.396 -0.159 -0.857 0.162 RESID 65 (A): 0.298 ----- -0.056 -0.703 -1.171 -0.340 RESID 66 (M): -2.569 ----- 1.114 -2.094 -2.336 -0.156 RESID 67 (Q): 2.141 ----- -0.085 -0.397 -1.302 -0.026 RESID 68 (M): -0.807 ----- 1.251 0.630 -0.480 -0.136 RESID 69 (L): 3.362 ----- -0.393 0.522 -0.536 -0.107 RESID 70 (K): -0.624 ----- 0.266 -1.020 -1.475 -0.052 RESID 71 (E): 0.870 ----- 0.249 0.076 -0.719 0.229 RESID 72 (T): 1.010 ----- -0.577 -0.449 -0.507 0.117 RESID 73 (I): 0.264 ----- -0.736 -0.424 -0.818 -0.324 RESID 74 (N): -1.179 ----- 1.037 -1.162 -1.167 -0.409 RESID 75 (E): 1.440 ----- 0.939 -0.184 -0.801 0.053 RESID 76 (E): 1.651 ----- 0.908 -0.643 -2.316 -0.020 RESID 77 (A): 3.031 ----- -0.687 -0.420 -1.329 0.316 RESID 78 (A): -0.913 ----- 1.394 -0.712 -1.463 -0.288 RESID 79 (E): 2.430 ----- -0.101 -0.879 -1.535 0.077 RESID 80 (W): -0.456 ----- 1.099 0.792 -0.882 -0.346 RESID 81 (D): 0.241 ----- 0.787 -0.116 -1.878 -0.053 RESID 82 (R): 2.032 ----- 0.059 0.036 -0.684 0.387 RESID 83 (L): -1.381 ----- -0.823 -1.790 -0.825 -0.307 RESID 84 (H): 3.222 ----- ----- 0.124 -2.000 -0.368 RESID 85 (P): ----- ----- 0.216 0.037 -1.545 ----- RESID 86 (V): 2.338 ----- 0.140 -0.919 -0.694 0.071 RESID 87 (H): 4.302 ----- ----- 0.946 -0.869 0.683 RESID 88 (A): -0.014 ----- -0.567 -0.766 -0.587 -0.237 RESID 89 (G): 0.548 ----- -2.300 -0.022 ----- -0.294 RESID 90 (P): ----- ----- 0.573 -0.372 -1.456 ----- RESID 91 (I): 5.130 ----- 0.311 -0.646 -0.823 0.169 RESID 92 (A): 0.844 ----- -2.281 -0.570 -1.194 -0.203 RESID 93 (P): ----- ----- 0.985 -0.881 -1.248 ----- RESID 94 (G): 8.468 ----- 0.451 -0.031 ----- 0.465 RESID 95 (Q): 1.230 ----- -0.081 -0.125 -2.295 -0.130 RESID 96 (M): 1.750 ----- 0.177 0.851 -0.840 0.114 RESID 97 (R): -0.678 ----- -1.234 -1.524 -2.041 0.056 RESID 98 (E): -2.642 ----- -0.340 -0.862 -0.574 -0.155 RESID 99 (P): ----- ----- 0.503 0.243 ----- ----- RESID 100 (R): 1.390 ----- 0.022 -1.192 -1.675 1.285 RESID 101 (G): 8.479 ----- 0.073 0.641 ----- 2.438 RESID 102 (S): -0.244 ----- 1.083 -0.150 -1.043 0.834 RESID 103 (D): -0.407 ----- 1.884 -0.493 0.241 -0.045 RESID 104 (I): 7.113 ----- -3.785 1.306 -1.692 -0.059 RESID 105 (A): -5.686 ----- -0.316 -1.528 -1.544 -0.634 RESID 106 (G): -4.313 ----- -1.762 -0.810 ----- -0.354 RESID 107 (T): -1.521 ----- 1.356 -1.498 -0.800 0.208 RESID 108 (T): -6.422 ----- -0.884 -0.980 -0.796 -0.514 RESID 109 (S): -4.697 ----- 0.421 -3.312 -0.899 -0.698 RESID 110 (T): -0.886 ----- 0.102 -0.995 0.423 0.273 RESID 111 (L): -0.494 ----- -0.090 -1.081 -1.183 0.059 RESID 112 (Q): -0.958 ----- 1.075 0.084 -0.756 -0.733 RESID 113 (E): 1.056 ----- -1.286 -0.728 -0.847 -0.055 RESID 114 (Q): -1.195 ----- -0.401 0.109 -1.979 -0.222 RESID 115 (I): -1.666 ----- 1.195 0.385 -0.487 -0.043 RESID 116 (G): 3.216 ----- 0.437 -0.061 ----- -0.008 RESID 117 (W): 0.796 ----- 0.742 2.856 -2.629 0.377 RESID 118 (M): -1.429 ----- 0.064 1.416 1.415 0.082 RESID 119 (T): -3.482 ----- -0.861 -0.892 0.361 0.023 RESID 120 (H): 0.349 ----- ----- 0.419 -3.223 -0.716 RESID 121 (N): -0.381 ----- -0.732 -1.796 0.954 -0.023 RESID 123 (P): ----- ----- 1.459 0.457 -0.491 ----- RESID 124 (I): 0.942 ----- 1.466 1.538 -0.682 -0.467 RESID 125 (P): ----- ----- -0.904 0.367 -2.015 ----- RESID 126 (V): -2.383 ----- -0.517 -0.417 -0.653 0.780 RESID 127 (G): -2.178 ----- -0.716 -0.519 ----- -0.811 RESID 128 (E): -0.197 ----- 0.927 -1.313 -1.086 -0.040 RESID 129 (I): 1.824 ----- -1.408 1.167 0.656 0.006 RESID 130 (Y): -2.978 ----- 0.917 -5.133 -1.940 -0.551 RESID 131 (K): -2.548 ----- -1.161 0.164 -1.104 0.087 RESID 132 (R): -0.784 ----- 0.186 0.261 -1.216 -0.394 RESID 133 (W): 2.613 ----- -0.522 -0.996 0.189 0.252 RESID 134 (I): -0.360 ----- -0.060 -0.823 -0.565 0.446 RESID 135 (I): 1.550 ----- 0.370 0.378 -1.098 0.596 RESID 136 (L): 1.990 ----- 1.819 0.318 -1.101 -0.028 RESID 137 (G): 1.321 ----- -0.531 -0.145 ----- 0.040 RESID 138 (L): 0.334 ----- 0.089 -0.047 -0.438 1.067 RESID 139 (N): 0.306 ----- 0.296 -0.040 0.076 0.245 RESID 140 (K): -0.680 ----- -0.126 0.138 -0.791 -0.060 RESID 141 (I): 0.349 ----- 0.362 -0.653 -0.685 -0.136 RESID 142 (V): 0.266 ----- 1.217 -0.959 -0.444 0.147 RESID 143 (R): -0.843 ----- -0.911 -0.943 -1.231 -0.541 RESID 144 (M): -0.888 ----- -0.250 0.137 -0.721 0.010 RESID 145 (Y): -0.665 ----- 1.024 -0.446 -0.438 0.065 RESID 146 (S): 3.664 ----- ----- 0.360 -2.428 0.619 RESID 147 (P): ----- ----- 0.893 0.462 -1.052 ----- RESID 148 (T): 4.211 ----- 0.885 0.703 -1.914 0.162 RESID 149 (S): 1.428 ----- 0.980 -1.115 0.734 0.089 RESID 150 (I): -1.339 ----- -1.766 -0.793 0.207 0.239 RESID 151 (L): -0.811 ----- 0.731 -1.228 -1.577 -0.175 RESID 152 (D): 2.269 ----- -0.190 0.714 0.401 -0.334 RESID 153 (I): -0.813 ----- -1.179 -1.109 -0.859 -0.047 RESID 154 (R): -1.723 ----- 0.546 -0.321 -1.051 0.151 RESID 155 (Q): 1.719 ----- 0.735 -0.643 -2.830 0.082 RESID 156 (G): 3.356 ----- -1.387 1.271 ----- 0.828 RESID 157 (P): ----- ----- 0.098 0.584 -2.224 ----- RESID 158 (K): 0.045 ----- -0.081 -1.620 -1.120 0.335 RESID 159 (E): 3.780 ----- -0.321 -0.455 0.622 -0.647 RESID 160 (P): ----- ----- 0.605 -0.247 -0.573 ----- RESID 161 (F): 3.105 ----- -0.087 0.258 -1.275 0.215 RESID 162 (R): -1.459 ----- -0.102 0.601 0.189 0.579 RESID 163 (D): -1.455 ----- 0.607 -0.133 -1.338 -0.846 RESID 164 (Y): 2.923 ----- -1.816 -1.928 -0.907 -0.077 RESID 165 (V): 1.509 ----- -0.075 -0.983 -0.574 0.158 RESID 166 (D): -1.706 ----- -0.191 -0.282 0.288 -0.375 RESID 167 (R): -0.276 ----- 0.285 -0.097 -0.517 -0.106 RESID 168 (F): 3.300 ----- 0.037 -0.075 -0.380 0.364 RESID 169 (Y): -2.611 ----- 1.509 0.551 -2.003 -0.166 RESID 170 (K): 1.790 ----- 0.283 0.033 -0.561 -0.170 RESID 171 (T): 0.684 ----- -0.393 0.285 -0.648 -0.277 RESID 172 (L): 0.815 ----- -0.752 -0.502 -0.469 -0.236 RESID 173 (R): -1.084 ----- -0.414 -0.642 -0.524 -0.124 RESID 174 (A): 2.694 ----- 1.346 0.944 -1.351 0.244 RESID 175 (E): -0.511 ----- ----- 1.819 -1.034 0.451 RESID 176 (Q): ----- ----- 1.300 0.436 -0.460 ----- RESID 177 (A): -3.474 ----- 1.875 1.817 -2.879 -0.323 RESID 178 (S): -0.987 ----- -0.877 -0.808 -1.446 -0.295 RESID 179 (Q): 0.075 ----- ----- -2.821 -0.098 -0.689 RESID 182 (K): ----- ----- -1.832 ----- ----- ----- RESID 183 (N): 0.404 ----- -1.839 -3.268 -0.400 -0.006 RESID 184 (A): 1.389 ----- -0.704 -1.705 -0.294 0.463 RESID 185 (A): 1.362 ----- -0.584 -2.503 -0.910 0.311 RESID 186 (T): 4.695 ----- -1.370 -0.903 -0.582 0.061 RESID 187 (E): 0.252 ----- 0.381 0.657 -1.924 0.355 RESID 188 (T): -0.494 ----- 0.545 -0.011 -1.936 -0.602 RESID 189 (L): -0.002 ----- -0.821 -1.103 0.056 -0.153 RESID 190 (L): -0.515 ----- 2.522 -0.788 -0.573 -0.187 RESID 191 (V): 4.867 ----- -1.176 1.404 -0.243 0.057 RESID 192 (Q): -3.944 ----- -0.059 -0.158 -0.614 -0.790 RESID 193 (N): 0.677 ----- 0.898 -0.540 -1.635 -0.624 RESID 194 (A): 2.402 ----- -1.098 -0.661 -1.737 -0.256 RESID 195 (N): -0.102 ----- -2.397 -1.273 -2.889 0.663 RESID 196 (P): ----- ----- 0.744 0.293 -0.613 ----- RESID 197 (D): -1.347 ----- 1.066 0.547 -0.258 -1.686 RESID 198 (C): -2.337 ----- 0.418 1.316 -1.203 0.647 RESID 199 (K): 1.032 ----- -0.348 0.951 -0.983 0.843 RESID 200 (T): 0.704 ----- -0.147 0.457 -0.107 -0.194 RESID 201 (I): 0.989 ----- 0.111 -0.007 -0.590 -0.346 RESID 202 (L): -1.212 ----- 1.708 -0.621 -0.457 -0.085 RESID 203 (K): 0.767 ----- 1.245 0.333 -1.842 -0.068 RESID 204 (A): -0.589 ----- 1.217 1.150 -1.826 -0.353 RESID 205 (L): -1.876 ----- 1.030 1.542 -1.013 0.079 RESID 206 (G): -2.482 ----- -3.199 -0.421 ----- -1.044 RESID 207 (P): ----- ----- 0.486 -0.896 -1.159 ----- RESID 208 (G): 3.120 ----- 0.552 0.712 ----- 0.567 RESID 209 (A): -0.181 ----- 0.388 -0.517 -0.575 -0.658 RESID 210 (T): -1.059 ----- -0.172 -1.650 0.747 0.498 RESID 211 (L): -0.879 ----- 0.127 -0.989 -1.269 0.065 RESID 212 (E): -1.423 ----- 0.659 0.038 -1.112 -0.269 RESID 213 (E): 1.412 ----- 1.085 -0.373 -0.641 0.123 RESID 214 (M): 0.883 ----- -0.882 -0.138 -0.418 0.027 RESID 215 (M): -2.349 ----- 1.509 0.498 -0.278 0.274 RESID 216 (T): 1.931 ----- -0.216 -0.235 -0.625 0.252 RESID 217 (A): -1.109 ----- 1.226 0.045 -0.575 -0.176 RESID 218 (C): -4.841 ----- 1.512 1.858 -0.822 -0.318 RESID 219 (Q): 1.031 ----- 0.235 0.943 -0.505 0.071 RESID 220 (G): -3.059 ----- 0.591 -0.536 ----- -0.168 DATA CS_STAT_INFO N RMS: 2.443 ppm Count: 196 Average Difference: -0.067 +/- 2.448 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 206 Average Difference: -0.042 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 214 Average Difference: 0.282 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 196 Average Difference: 0.913 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 196 Average Difference: 0.004 +/- 0.449 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.786 5.005 RESID 2 (I): C 175.063 175.063 174.516 0.547 RESID 2 (I): CA 60.065 60.065 59.884 0.181 RESID 2 (I): CB 36.867 36.867 41.158 -4.291 RESID 2 (I): H 8.831 8.831 8.074 0.757 RESID 3 (V): N 123.354 123.354 124.348 -0.994 RESID 3 (V): C 173.617 173.617 173.507 0.110 RESID 3 (V): CA 58.823 58.823 60.056 -1.233 RESID 3 (V): CB 34.329 34.329 37.019 -2.690 RESID 3 (V): H 8.860 8.860 9.017 -0.157 RESID 4 (Q): N 122.481 122.481 123.781 -1.300 RESID 4 (Q): C 176.888 176.888 175.621 1.267 RESID 4 (Q): CA 54.550 54.550 54.656 -0.106 RESID 4 (Q): CB 29.830 29.830 30.555 -0.725 RESID 4 (Q): H 8.296 8.296 8.538 -0.242 RESID 5 (N): N 124.947 124.947 123.177 1.770 RESID 5 (N): C 177.119 177.119 177.411 -0.292 RESID 5 (N): CA 50.735 50.735 53.613 -2.878 RESID 5 (N): CB 38.044 38.044 39.475 -1.431 RESID 5 (N): H 8.826 8.826 8.761 0.065 RESID 6 (L): N 119.183 119.183 123.741 -4.558 RESID 6 (L): C 178.117 178.117 177.410 0.707 RESID 6 (L): CA 56.988 56.988 57.212 -0.224 RESID 6 (L): CB 40.486 40.486 42.158 -1.672 RESID 6 (L): H 8.105 8.105 8.662 -0.557 RESID 7 (Q): N 116.388 116.388 117.843 -1.455 RESID 7 (Q): C 176.227 176.227 176.036 0.191 RESID 7 (Q): CA 55.791 55.791 55.489 0.302 RESID 7 (Q): CB 27.704 27.704 28.948 -1.244 RESID 7 (Q): H 7.501 7.501 8.375 -0.874 RESID 8 (G): N 108.183 108.183 106.116 2.067 RESID 8 (G): C 174.173 174.173 173.869 0.304 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.557 0.469 RESID 9 (Q): N 120.487 120.487 119.126 1.361 RESID 9 (Q): C 175.131 175.131 175.516 -0.385 RESID 9 (Q): CA 53.886 53.886 55.095 -1.209 RESID 9 (Q): CB 28.735 28.735 29.217 -0.482 RESID 9 (Q): H 7.851 7.851 7.994 -0.143 RESID 10 (M): N 121.210 121.210 122.626 -1.416 RESID 10 (M): C 175.932 175.932 176.606 -0.674 RESID 10 (M): CA 53.785 53.785 53.926 -0.141 RESID 10 (M): CB 30.347 30.347 31.012 -0.664 RESID 10 (M): H 8.400 8.400 8.594 -0.194 RESID 11 (V): N 120.416 120.416 118.624 1.792 RESID 11 (V): C 174.205 174.205 174.345 -0.140 RESID 11 (V): CA 59.235 59.235 58.841 0.394 RESID 11 (V): CB 34.596 34.596 34.991 -0.395 RESID 11 (V): H 9.040 9.040 8.925 0.115 RESID 12 (H): N 121.909 121.909 119.496 2.413 RESID 12 (H): CA 56.870 56.870 54.113 2.757 RESID 12 (H): CB 31.668 31.668 30.339 1.329 RESID 12 (H): H 8.642 8.642 7.568 1.074 RESID 13 (Q): N 126.082 126.082 123.998 2.084 RESID 13 (Q): C 173.720 173.720 174.638 -0.918 RESID 13 (Q): CA 53.626 53.626 54.309 -0.683 RESID 13 (Q): CB 31.475 31.475 30.488 0.987 RESID 13 (Q): H 7.896 7.896 8.198 -0.302 RESID 14 (A): N 125.781 125.781 127.551 -1.770 RESID 14 (A): C 178.131 178.131 177.966 0.165 RESID 14 (A): CA 51.739 51.739 52.309 -0.570 RESID 14 (A): CB 18.009 18.009 19.553 -1.544 RESID 14 (A): H 8.247 8.247 8.354 -0.107 RESID 15 (I): N 121.877 121.877 121.584 0.293 RESID 15 (I): C 174.650 174.650 176.739 -2.089 RESID 15 (I): CA 61.603 61.603 61.593 0.010 RESID 15 (I): CB 37.613 37.613 37.954 -0.341 RESID 15 (I): H 8.202 8.202 8.420 -0.218 RESID 16 (S): N 123.697 123.697 121.833 1.864 RESID 16 (S): C 174.298 174.298 174.535 -0.237 RESID 16 (S): CA 55.836 55.836 56.658 -0.822 RESID 16 (S): CB 63.057 63.057 64.245 -1.188 RESID 16 (S): H 8.384 8.384 8.429 -0.045 RESID 17 (P): C 178.827 178.827 178.064 0.763 RESID 17 (P): CA 64.869 64.869 65.198 -0.329 RESID 17 (P): CB 31.142 31.142 31.763 -0.621 RESID 18 (R): N 116.504 116.504 117.328 -0.824 RESID 18 (R): C 179.351 179.351 177.915 1.436 RESID 18 (R): CA 58.833 58.833 59.828 -0.995 RESID 18 (R): CB 28.926 28.926 30.092 -1.166 RESID 18 (R): H 7.897 7.897 7.683 0.214 RESID 19 (T): N 119.908 119.908 117.813 2.095 RESID 19 (T): C 175.817 175.817 176.760 -0.943 RESID 19 (T): CA 65.762 65.762 66.700 -0.938 RESID 19 (T): CB 67.762 67.762 68.408 -0.646 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 121.656 -0.310 RESID 20 (L): C 178.591 178.591 178.837 -0.246 RESID 20 (L): CA 57.830 57.830 58.240 -0.410 RESID 20 (L): CB 40.426 40.426 41.495 -1.069 RESID 20 (L): H 7.956 7.956 8.563 -0.607 RESID 21 (N): N 116.331 116.331 117.350 -1.019 RESID 21 (N): C 177.526 177.526 177.379 0.147 RESID 21 (N): CA 55.679 55.679 56.159 -0.480 RESID 21 (N): CB 37.657 37.657 38.354 -0.697 RESID 21 (N): H 8.517 8.517 8.311 0.206 RESID 22 (A): N 122.526 122.526 123.344 -0.818 RESID 22 (A): CA 54.428 54.428 55.162 -0.734 RESID 22 (A): CB 17.409 17.409 18.123 -0.714 RESID 22 (A): H 7.702 7.702 7.969 -0.267 RESID 23 (W): C 175.906 175.906 178.108 -2.202 RESID 23 (W): CA 58.122 58.122 60.153 -2.030 RESID 23 (W): CB 29.341 29.341 29.869 -0.528 RESID 24 (V): N 118.480 118.480 119.587 -1.107 RESID 24 (V): C 178.306 178.306 177.517 0.789 RESID 24 (V): CA 66.097 66.097 65.718 0.379 RESID 24 (V): CB 30.675 30.675 31.512 -0.837 RESID 24 (V): H 8.221 8.221 8.187 0.035 RESID 25 (K): N 118.035 118.035 120.975 -2.940 RESID 25 (K): C 178.704 178.704 178.562 0.142 RESID 25 (K): CA 58.386 58.386 59.778 -1.392 RESID 25 (K): CB 30.792 30.792 32.309 -1.517 RESID 25 (K): H 7.698 7.698 7.512 0.186 RESID 26 (V): C 177.469 177.469 178.018 -0.549 RESID 26 (V): CA 65.601 65.601 66.666 -1.065 RESID 27 (V): N 120.533 120.533 118.776 1.757 RESID 27 (V): C 179.017 179.017 177.794 1.223 RESID 27 (V): CA 65.302 65.302 66.026 -0.724 RESID 27 (V): CB 29.846 29.846 30.655 -0.809 RESID 27 (V): H 7.246 7.246 7.378 -0.132 RESID 28 (E): N 119.999 119.999 118.966 1.033 RESID 28 (E): C 178.548 178.548 179.280 -0.732 RESID 28 (E): CA 58.829 58.829 59.489 -0.660 RESID 28 (E): CB 28.996 28.996 29.501 -0.505 RESID 28 (E): H 8.163 8.163 7.514 0.649 RESID 29 (E): N 116.358 116.358 118.983 -2.625 RESID 29 (E): C 178.425 178.425 178.930 -0.505 RESID 29 (E): CA 58.042 58.042 57.898 0.144 RESID 29 (E): CB 29.953 29.953 30.283 -0.330 RESID 29 (E): H 8.002 8.002 8.040 -0.038 RESID 30 (K): N 115.943 115.943 120.301 -4.358 RESID 30 (K): C 176.723 176.723 175.720 1.003 RESID 30 (K): CA 54.979 54.979 54.028 0.951 RESID 30 (K): CB 31.428 31.428 30.020 1.408 RESID 30 (K): H 8.310 8.310 8.360 -0.050 RESID 31 (A): N 123.665 123.665 123.413 0.252 RESID 31 (A): C 174.015 174.015 176.815 -2.800 RESID 31 (A): CA 52.642 52.642 54.542 -1.900 RESID 31 (A): CB 16.588 16.588 18.556 -1.968 RESID 31 (A): H 7.781 7.781 7.332 0.449 RESID 32 (F): N 113.862 113.862 117.381 -3.519 RESID 32 (F): C 174.661 174.661 174.563 0.098 RESID 32 (F): CA 57.609 57.609 56.075 1.534 RESID 32 (F): CB 36.578 36.578 38.199 -1.621 RESID 32 (F): H 7.179 7.179 8.233 -1.054 RESID 33 (S): N 114.864 114.864 118.990 -4.126 RESID 33 (S): C 173.330 173.330 174.222 -0.892 RESID 33 (S): CA 56.575 56.575 58.073 -1.498 RESID 33 (S): CB 62.710 62.710 63.243 -0.533 RESID 33 (S): H 7.105 7.105 7.646 -0.541 RESID 34 (P): C 178.587 178.587 178.496 0.091 RESID 34 (P): CA 65.758 65.758 65.329 0.429 RESID 34 (P): CB 30.853 30.853 31.829 -0.977 RESID 35 (E): N 116.240 116.240 117.543 -1.303 RESID 35 (E): C 177.344 177.344 178.727 -1.383 RESID 35 (E): CA 58.325 58.325 58.983 -0.658 RESID 35 (E): CB 28.896 28.896 29.100 -0.204 RESID 35 (E): H 8.506 8.506 8.864 -0.358 RESID 36 (V): N 117.206 117.206 119.801 -2.595 RESID 36 (V): C 176.812 176.812 177.626 -0.814 RESID 36 (V): CA 64.643 64.643 66.202 -1.559 RESID 36 (V): CB 30.708 30.708 31.770 -1.062 RESID 36 (V): H 8.179 8.179 7.974 0.205 RESID 37 (I): N 119.576 119.576 120.464 -0.888 RESID 37 (I): C 175.364 175.364 174.965 0.399 RESID 37 (I): CA 67.294 67.294 67.124 0.170 RESID 37 (I): CB 34.031 34.031 35.556 -1.525 RESID 37 (I): H 7.438 7.438 7.546 -0.108 RESID 38 (P): C 180.208 180.208 179.073 1.135 RESID 38 (P): CA 64.991 64.991 65.975 -0.984 RESID 38 (P): CB 29.647 29.647 31.598 -1.951 RESID 39 (M): N 116.413 116.413 116.590 -0.177 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.684 0.090 RESID 39 (M): CB 31.107 31.107 31.756 -0.649 RESID 39 (M): H 7.024 7.024 7.536 -0.512 RESID 40 (F): N 120.989 120.989 121.153 -0.164 RESID 40 (F): C 178.739 178.739 177.231 1.508 RESID 40 (F): CA 61.458 61.458 61.888 -0.430 RESID 40 (F): CB 37.571 37.571 38.878 -1.307 RESID 40 (F): H 8.736 8.736 8.981 -0.245 RESID 41 (S): N 114.834 114.834 116.189 -1.355 RESID 41 (S): C 175.784 175.784 176.584 -0.800 RESID 41 (S): CA 61.979 61.979 61.418 0.561 RESID 41 (S): H 8.329 8.329 8.126 0.203 RESID 42 (A): N 122.458 122.458 125.290 -2.832 RESID 42 (A): C 180.324 180.324 180.263 0.061 RESID 42 (A): CA 54.372 54.372 54.670 -0.298 RESID 42 (A): CB 17.418 17.418 18.563 -1.145 RESID 42 (A): H 7.710 7.710 7.577 0.133 RESID 44 (S): N 109.668 109.668 110.672 -1.004 RESID 44 (S): C 174.789 174.789 174.212 0.577 RESID 44 (S): CA 57.032 57.032 57.237 -0.205 RESID 44 (S): CB 62.801 62.801 62.650 0.151 RESID 44 (S): H 7.079 7.079 7.578 -0.499 RESID 45 (E): N 125.622 125.622 122.950 2.672 RESID 45 (E): C 178.227 178.227 177.385 0.842 RESID 45 (E): CA 57.752 57.752 57.337 0.415 RESID 45 (E): CB 28.288 28.288 29.072 -0.784 RESID 45 (E): H 7.015 7.015 7.252 -0.237 RESID 46 (G): N 115.828 115.828 110.831 4.997 RESID 46 (G): C 174.318 174.318 173.927 0.391 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.579 -4.295 RESID 47 (A): C 178.457 178.457 177.257 1.200 RESID 47 (A): CA 52.699 52.699 51.974 0.725 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.447 -0.031 RESID 48 (T): N 109.449 109.449 115.541 -6.092 RESID 48 (T): C 174.625 174.625 174.590 0.035 RESID 48 (T): CA 59.499 59.499 59.443 0.056 RESID 48 (T): CB 68.913 68.913 68.731 0.182 RESID 48 (T): H 8.718 8.718 7.973 0.745 RESID 49 (P): C 176.943 176.943 178.593 -1.650 RESID 49 (P): CA 66.751 66.751 66.175 0.576 RESID 49 (P): CB 29.736 29.736 31.648 -1.912 RESID 50 (Q): N 116.424 116.424 117.270 -0.846 RESID 50 (Q): C 178.919 178.919 177.818 1.101 RESID 50 (Q): CA 59.693 59.693 59.187 0.506 RESID 50 (Q): CB 28.084 28.084 28.351 -0.267 RESID 50 (Q): H 8.342 8.342 8.215 0.127 RESID 51 (D): N 120.826 120.826 120.327 0.499 RESID 51 (D): C 178.224 178.224 179.003 -0.779 RESID 51 (D): CA 57.228 57.228 57.203 0.025 RESID 51 (D): CB 40.617 40.617 40.494 0.123 RESID 51 (D): H 7.919 7.919 7.601 0.318 RESID 52 (L): N 120.317 120.317 119.845 0.472 RESID 52 (L): C 178.982 178.982 179.092 -0.110 RESID 52 (L): CA 57.690 57.690 58.011 -0.322 RESID 52 (L): CB 39.442 39.442 41.746 -2.304 RESID 52 (L): H 8.039 8.039 8.316 -0.277 RESID 53 (N): N 118.163 118.163 117.253 0.910 RESID 53 (N): C 178.149 178.149 177.545 0.604 RESID 53 (N): CA 56.040 56.040 56.160 -0.120 RESID 53 (N): CB 36.716 36.716 38.354 -1.638 RESID 53 (N): H 8.595 8.595 8.372 0.223 RESID 54 (T): N 120.183 120.183 118.125 2.058 RESID 54 (T): C 177.093 177.093 176.765 0.328 RESID 54 (T): CA 66.747 66.747 66.788 -0.041 RESID 54 (T): CB 67.605 67.605 68.571 -0.966 RESID 54 (T): H 8.362 8.362 8.003 0.359 RESID 55 (M): N 120.374 120.374 120.480 -0.106 RESID 55 (M): C 179.477 179.477 178.730 0.747 RESID 55 (M): CA 59.922 59.922 58.711 1.211 RESID 55 (M): CB 32.091 32.091 32.164 -0.073 RESID 55 (M): H 7.905 7.905 7.954 -0.049 RESID 56 (L): N 121.034 121.034 120.530 0.504 RESID 56 (L): C 178.977 178.977 179.453 -0.476 RESID 56 (L): CA 57.690 57.690 58.314 -0.624 RESID 56 (L): CB 40.223 40.223 41.506 -1.283 RESID 56 (L): H 8.525 8.525 7.999 0.526 RESID 57 (N): N 116.447 116.447 118.564 -2.117 RESID 57 (N): C 177.102 177.102 178.169 -1.067 RESID 57 (N): CA 54.773 54.773 56.006 -1.233 RESID 57 (N): CB 37.490 37.490 37.973 -0.483 RESID 57 (N): H 8.375 8.375 8.673 -0.298 RESID 58 (T): N 111.724 111.724 115.518 -3.794 RESID 58 (T): C 174.958 174.958 175.711 -0.753 RESID 58 (T): CA 63.653 63.653 65.556 -1.903 RESID 58 (T): CB 68.986 68.986 69.138 -0.152 RESID 58 (T): H 7.483 7.483 7.747 -0.264 RESID 59 (V): N 120.153 120.153 114.509 5.644 RESID 59 (V): C 175.994 175.994 176.764 -0.770 RESID 59 (V): CA 62.564 62.564 60.285 2.279 RESID 59 (V): CB 30.523 30.523 31.625 -1.102 RESID 59 (V): H 7.307 7.307 7.435 -0.128 RESID 60 (G): N 113.309 113.309 110.598 2.711 RESID 60 (G): C 174.472 174.472 175.285 -0.813 RESID 60 (G): CA 44.892 44.892 47.199 -2.307 RESID 60 (G): H 8.197 8.197 7.476 0.721 RESID 61 (G): N 108.981 108.981 108.354 0.627 RESID 61 (G): C 173.931 173.931 175.360 -1.429 RESID 61 (G): CA 44.938 44.938 45.782 -0.844 RESID 61 (G): H 8.205 8.205 8.268 -0.063 RESID 62 (H): N 119.423 119.423 123.319 -3.896 RESID 62 (H): CA 55.375 55.375 54.713 0.662 RESID 62 (H): CB 28.338 28.338 28.595 -0.257 RESID 62 (H): H 8.249 8.249 7.593 0.656 RESID 63 (Q): N 120.112 120.112 124.861 -4.749 RESID 63 (Q): C 178.619 178.619 176.824 1.795 RESID 63 (Q): CA 60.016 60.016 59.405 0.611 RESID 63 (Q): CB 27.470 27.470 28.407 -0.937 RESID 63 (Q): H 8.312 8.312 8.084 0.228 RESID 64 (A): N 122.070 122.070 123.266 -1.196 RESID 64 (A): C 180.645 180.645 178.764 1.881 RESID 64 (A): CA 54.363 54.363 54.789 -0.426 RESID 64 (A): CB 16.830 16.830 17.970 -1.140 RESID 64 (A): H 8.646 8.646 8.606 0.040 RESID 65 (A): N 122.101 122.101 120.945 1.156 RESID 65 (A): C 179.165 179.165 179.105 0.060 RESID 65 (A): CA 54.323 54.323 54.704 -0.381 RESID 65 (A): CB 17.403 17.403 18.336 -0.933 RESID 65 (A): H 7.938 7.938 7.809 0.129 RESID 66 (M): N 115.922 115.922 118.469 -2.547 RESID 66 (M): C 179.437 179.437 178.337 1.100 RESID 66 (M): CA 56.210 56.210 58.340 -2.130 RESID 66 (M): CB 29.680 29.680 32.042 -2.362 RESID 66 (M): H 8.328 8.328 8.482 -0.154 RESID 67 (Q): N 120.598 120.598 118.410 2.188 RESID 67 (Q): C 178.374 178.374 178.649 -0.275 RESID 67 (Q): CA 58.420 58.420 58.853 -0.433 RESID 67 (Q): CB 26.882 26.882 28.329 -1.447 RESID 67 (Q): H 8.174 8.174 8.214 -0.040 RESID 68 (M): N 119.693 119.693 118.948 0.745 RESID 68 (M): C 179.669 179.669 179.040 0.629 RESID 68 (M): CA 58.406 58.406 59.436 -1.030 RESID 68 (M): CB 31.717 31.717 32.624 -0.907 RESID 68 (M): H 7.557 7.557 7.719 -0.162 RESID 69 (L): N 123.248 123.248 119.857 3.391 RESID 69 (L): C 178.454 178.454 178.798 -0.344 RESID 69 (L): CA 58.521 58.521 57.979 0.542 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.287 8.287 8.398 -0.111 RESID 70 (K): N 119.528 119.528 120.309 -0.781 RESID 70 (K): C 178.891 178.891 178.607 0.284 RESID 70 (K): CA 59.369 59.369 60.095 -0.726 RESID 70 (K): CB 30.800 30.800 32.297 -1.497 RESID 70 (K): H 8.306 8.306 8.352 -0.046 RESID 71 (E): N 119.059 119.059 118.134 0.925 RESID 71 (E): C 179.464 179.464 179.257 0.207 RESID 71 (E): CA 59.103 59.103 59.387 -0.284 RESID 71 (E): CB 28.395 28.395 29.576 -1.181 RESID 71 (E): H 8.163 8.163 7.961 0.202 RESID 72 (T): N 117.976 117.976 117.347 0.629 RESID 72 (T): C 175.916 175.916 176.331 -0.415 RESID 72 (T): CA 66.907 66.907 67.308 -0.401 RESID 72 (T): CB 68.163 68.163 68.788 -0.625 RESID 72 (T): H 7.794 7.794 7.698 0.096 RESID 73 (I): N 122.293 122.293 122.194 0.099 RESID 73 (I): C 176.844 176.844 177.704 -0.860 RESID 73 (I): CA 65.347 65.347 65.716 -0.368 RESID 73 (I): CB 37.020 37.020 37.865 -0.845 RESID 73 (I): H 8.260 8.260 8.586 -0.326 RESID 74 (N): N 116.956 116.956 117.730 -0.774 RESID 74 (N): C 178.642 178.642 177.718 0.924 RESID 74 (N): CA 55.588 55.588 56.104 -0.516 RESID 74 (N): CB 37.023 37.023 37.786 -0.763 RESID 74 (N): H 8.165 8.165 8.606 -0.441 RESID 75 (E): N 122.128 122.128 120.815 1.313 RESID 75 (E): C 179.549 179.549 178.787 0.762 RESID 75 (E): CA 58.896 58.896 59.167 -0.271 RESID 75 (E): CB 28.408 28.408 29.406 -0.998 RESID 75 (E): H 7.915 7.915 7.912 0.003 RESID 76 (E): N 120.857 120.857 119.256 1.601 RESID 76 (E): C 179.419 179.419 178.576 0.843 RESID 76 (E): CA 57.647 57.647 58.387 -0.740 RESID 76 (E): CB 26.078 26.078 28.406 -2.328 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.455 2.863 RESID 77 (A): C 178.886 178.886 179.177 -0.291 RESID 77 (A): CA 54.437 54.437 54.973 -0.536 RESID 77 (A): CB 16.640 16.640 18.096 -1.456 RESID 77 (A): H 8.246 8.246 7.972 0.274 RESID 78 (A): N 119.667 119.667 120.732 -1.065 RESID 78 (A): C 181.374 181.374 179.290 2.084 RESID 78 (A): CA 54.261 54.261 54.766 -0.505 RESID 78 (A): CB 16.777 16.777 18.264 -1.487 RESID 78 (A): H 7.439 7.439 7.673 -0.234 RESID 79 (E): N 121.472 121.472 119.735 1.737 RESID 79 (E): C 178.435 178.435 178.309 0.126 RESID 79 (E): CA 58.099 58.099 58.836 -0.737 RESID 79 (E): CB 28.086 28.086 29.781 -1.695 RESID 79 (E): H 7.696 7.696 7.597 0.099 RESID 80 (W): N 121.572 121.572 122.356 -0.784 RESID 80 (W): C 179.617 179.617 178.084 1.533 RESID 80 (W): CA 61.361 61.361 61.055 0.306 RESID 80 (W): CB 28.839 28.839 29.702 -0.863 RESID 80 (W): H 8.413 8.413 8.764 -0.351 RESID 81 (D): N 120.002 120.002 118.275 1.727 RESID 81 (D): C 178.558 178.558 178.560 -0.002 RESID 81 (D): CA 57.136 57.136 57.303 -0.167 RESID 81 (D): CB 38.951 38.951 39.940 -0.988 RESID 81 (D): H 8.161 8.161 8.153 0.008 RESID 82 (R): N 121.010 121.010 119.440 1.570 RESID 82 (R): C 178.218 178.218 178.304 -0.086 RESID 82 (R): CA 58.773 58.773 58.667 0.106 RESID 82 (R): CB 29.605 29.605 30.287 -0.682 RESID 82 (R): H 7.766 7.766 7.340 0.426 RESID 83 (L): N 117.107 117.107 118.278 -1.171 RESID 83 (L): C 176.303 176.303 177.114 -0.811 RESID 83 (L): CA 54.728 54.728 56.563 -1.835 RESID 83 (L): CB 41.570 41.570 42.392 -0.822 RESID 83 (L): H 7.525 7.525 7.742 -0.217 RESID 84 (H): N 117.358 117.358 115.333 2.025 RESID 84 (H): CA 52.667 52.667 52.496 0.171 RESID 84 (H): CB 26.492 26.492 29.828 -3.336 RESID 84 (H): H 7.603 7.603 7.882 -0.279 RESID 85 (P): C 177.121 177.121 177.001 0.120 RESID 85 (P): CA 62.693 62.693 62.718 -0.025 RESID 85 (P): CB 30.970 30.970 32.342 -1.371 RESID 86 (V): N 121.059 121.059 121.934 -0.875 RESID 86 (V): C 176.303 176.303 176.331 -0.028 RESID 86 (V): CA 61.702 61.702 63.500 -1.798 RESID 86 (V): CB 31.957 31.957 32.321 -0.364 RESID 86 (V): H 8.126 8.126 8.302 -0.176 RESID 87 (H): N 125.415 125.415 124.079 1.336 RESID 87 (H): CA 55.425 55.425 55.396 0.029 RESID 87 (H): CB 29.192 29.192 31.318 -2.126 RESID 87 (H): H 8.746 8.746 8.658 0.088 RESID 88 (A): N 127.648 127.648 129.865 -2.217 RESID 88 (A): C 177.480 177.480 177.693 -0.213 RESID 88 (A): CA 51.855 51.855 52.344 -0.489 RESID 88 (A): CB 18.400 18.400 18.960 -0.560 RESID 88 (A): H 8.377 8.377 8.509 -0.132 RESID 89 (G): N 109.302 109.302 108.079 1.223 RESID 89 (G): C 171.236 171.236 172.653 -1.417 RESID 89 (G): CA 43.948 43.948 43.968 -0.020 RESID 89 (G): H 7.929 7.929 7.030 0.898 RESID 90 (P): C 176.953 176.953 176.076 0.877 RESID 90 (P): CA 62.511 62.511 62.647 -0.136 RESID 90 (P): CB 31.228 31.228 32.477 -1.249 RESID 91 (I): N 122.181 122.181 121.381 0.800 RESID 91 (I): C 175.776 175.776 176.307 -0.531 RESID 91 (I): CA 59.711 59.711 58.961 0.750 RESID 91 (I): CB 37.679 37.679 37.710 -0.031 RESID 91 (I): H 8.239 8.239 8.137 0.102 RESID 92 (A): N 130.746 130.746 130.631 0.115 RESID 92 (A): C 175.049 175.049 176.838 -1.789 RESID 92 (A): CA 50.054 50.054 51.107 -1.053 RESID 92 (A): CB 17.059 17.059 18.560 -1.501 RESID 92 (A): H 8.260 8.260 8.878 -0.618 RESID 93 (P): C 178.165 178.165 177.240 0.925 RESID 93 (P): CA 63.580 63.580 64.600 -1.020 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.249 8.026 RESID 94 (G): C 174.269 174.269 173.750 0.519 RESID 94 (G): CA 44.895 44.895 44.892 0.003 RESID 94 (G): H 8.610 8.610 8.228 0.382 RESID 95 (Q): N 120.052 120.052 118.720 1.332 RESID 95 (Q): C 175.195 175.195 174.770 0.425 RESID 95 (Q): CA 54.175 54.175 54.541 -0.366 RESID 95 (Q): CB 28.925 28.925 31.583 -2.658 RESID 95 (Q): H 7.785 7.785 7.878 -0.093 RESID 96 (M): N 121.572 121.572 120.467 1.105 RESID 96 (M): C 176.072 176.072 175.232 0.840 RESID 96 (M): CA 54.297 54.297 54.629 -0.332 RESID 96 (M): CB 33.491 33.491 34.711 -1.220 RESID 96 (M): H 8.414 8.414 8.379 0.035 RESID 97 (R): N 123.907 123.907 126.823 -2.916 RESID 97 (R): C 174.875 174.875 175.765 -0.890 RESID 97 (R): CA 54.851 54.851 56.490 -1.639 RESID 97 (R): CB 29.102 29.102 31.027 -1.925 RESID 97 (R): H 8.664 8.664 8.615 0.049 RESID 98 (E): N 123.482 123.482 125.499 -2.017 RESID 98 (E): C 174.698 174.698 175.236 -0.538 RESID 98 (E): CA 53.830 53.830 55.190 -1.360 RESID 98 (E): CB 28.870 28.870 29.799 -0.929 RESID 98 (E): H 8.642 8.642 8.707 -0.065 RESID 99 (P): C 177.311 177.311 176.452 0.859 RESID 99 (P): CA 62.255 62.255 62.175 0.080 RESID 100 (R): N 122.208 122.208 120.756 1.452 RESID 100 (R): C 178.541 178.541 178.490 0.051 RESID 100 (R): CA 52.801 52.801 55.533 -2.732 RESID 100 (R): CB 29.642 29.642 32.158 -2.516 RESID 100 (R): H 9.697 9.697 8.479 1.218 RESID 101 (G): N 117.170 117.170 108.421 8.749 RESID 101 (G): C 176.082 176.082 176.039 0.043 RESID 101 (G): CA 48.020 48.020 47.549 0.471 RESID 101 (G): H 11.573 11.573 9.187 2.386 RESID 102 (S): N 115.094 115.094 115.900 -0.806 RESID 102 (S): C 176.937 176.937 176.216 0.721 RESID 102 (S): CA 60.434 60.434 61.899 -1.465 RESID 102 (S): CB 61.273 61.273 62.679 -1.406 RESID 102 (S): H 9.196 9.196 8.617 0.579 RESID 103 (D): N 123.328 123.328 123.179 0.149 RESID 103 (D): C 179.792 179.792 177.846 1.946 RESID 103 (D): CA 56.436 56.436 57.116 -0.680 RESID 103 (D): CB 40.620 40.620 40.432 0.188 RESID 103 (D): H 7.310 7.310 7.442 -0.132 RESID 104 (I): N 126.102 126.102 119.025 7.077 RESID 104 (I): C 172.720 172.720 176.520 -3.800 RESID 104 (I): CA 65.307 65.307 64.014 1.293 RESID 104 (I): CB 35.733 35.733 37.445 -1.712 RESID 104 (I): H 7.372 7.372 7.456 -0.084 RESID 105 (A): N 112.554 112.554 118.257 -5.703 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.635 -1.535 RESID 105 (A): CB 17.583 17.583 19.132 -1.549 RESID 105 (A): H 6.904 6.904 7.554 -0.650 RESID 106 (G): N 102.538 102.538 106.864 -4.326 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.748 -0.821 RESID 106 (G): H 6.898 6.898 7.262 -0.364 RESID 107 (T): N 113.544 113.544 115.385 -1.841 RESID 107 (T): C 177.016 177.016 175.579 1.437 RESID 107 (T): CA 63.516 63.516 64.875 -1.359 RESID 107 (T): CB 68.163 68.163 69.041 -0.878 RESID 107 (T): H 8.163 8.163 7.999 0.164 RESID 108 (T): N 106.573 106.573 115.558 -8.985 RESID 108 (T): C 173.268 173.268 173.073 0.195 RESID 108 (T): CA 60.605 60.605 62.414 -1.809 RESID 108 (T): CB 68.841 68.841 69.589 -0.748 RESID 108 (T): H 7.075 7.075 7.545 -0.470 RESID 109 (S): N 112.536 112.536 115.756 -3.220 RESID 109 (S): C 174.094 174.094 173.346 0.748 RESID 109 (S): CA 53.701 53.701 57.049 -3.348 RESID 109 (S): CB 65.895 65.895 64.910 0.985 RESID 109 (S): H 7.060 7.060 7.804 -0.744 RESID 110 (T): N 113.004 113.004 113.888 -0.884 RESID 110 (T): C 175.876 175.876 175.611 0.265 RESID 110 (T): CA 59.162 59.162 60.041 -0.880 RESID 110 (T): CB 70.769 70.769 70.968 -0.199 RESID 110 (T): H 8.787 8.787 8.152 0.635 RESID 111 (L): N 122.967 122.967 123.778 -0.811 RESID 111 (L): C 178.174 178.174 178.670 -0.496 RESID 111 (L): CA 56.860 56.860 58.371 -1.511 RESID 111 (L): CB 39.984 39.984 41.379 -1.395 RESID 111 (L): H 8.741 8.741 8.799 -0.058 RESID 112 (Q): N 116.024 116.024 116.556 -0.532 RESID 112 (Q): C 179.694 179.694 178.686 1.008 RESID 112 (Q): CA 59.104 59.104 59.166 -0.062 RESID 112 (Q): CB 26.831 26.831 27.688 -0.857 RESID 112 (Q): H 8.081 8.081 8.624 -0.543 RESID 113 (E): N 121.141 121.141 119.615 1.526 RESID 113 (E): C 177.759 177.759 179.092 -1.333 RESID 113 (E): CA 58.358 58.358 58.861 -0.503 RESID 113 (E): CB 28.283 28.283 28.927 -0.644 RESID 113 (E): H 7.593 7.593 7.624 -0.031 RESID 114 (Q): N 118.198 118.198 119.588 -1.390 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.385 0.199 RESID 114 (Q): CB 26.944 26.944 28.916 -1.972 RESID 114 (Q): H 7.933 7.933 8.210 -0.277 RESID 115 (I): N 118.448 118.448 120.118 -1.670 RESID 115 (I): C 179.560 179.560 178.187 1.373 RESID 115 (I): CA 65.155 65.155 64.883 0.272 RESID 115 (I): CB 37.279 37.279 37.761 -0.482 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.975 3.327 RESID 116 (G): C 176.050 176.050 175.638 0.412 RESID 116 (G): CA 46.771 46.771 46.848 -0.077 RESID 116 (G): H 8.091 8.091 8.104 -0.013 RESID 117 (W): N 121.876 121.876 121.229 0.647 RESID 117 (W): C 178.942 178.942 178.612 0.330 RESID 117 (W): CA 61.621 61.621 58.286 3.334 RESID 117 (W): CB 26.857 26.857 29.695 -2.838 RESID 117 (W): H 8.199 8.199 7.742 0.457 RESID 118 (M): N 116.528 116.528 117.558 -1.030 RESID 118 (M): C 177.384 177.384 177.201 0.183 RESID 118 (M): CA 59.275 59.275 58.789 0.486 RESID 118 (M): CB 33.959 33.959 33.110 0.849 RESID 118 (M): H 8.442 8.442 8.295 0.147 RESID 119 (T): N 105.036 105.036 107.468 -2.432 RESID 119 (T): C 173.698 173.698 174.893 -1.195 RESID 119 (T): CA 60.667 60.667 61.472 -0.805 RESID 119 (T): CB 69.513 69.513 69.525 -0.012 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.074 0.754 RESID 120 (H): CA 56.865 56.865 57.136 -0.271 RESID 120 (H): CB 28.064 28.064 31.238 -3.174 RESID 120 (H): H 7.160 7.160 7.719 -0.559 RESID 121 (N): N 119.862 119.862 120.815 -0.953 RESID 121 (N): C 172.676 172.676 173.661 -0.985 RESID 121 (N): CA 48.832 48.832 51.486 -2.654 RESID 121 (N): CB 39.097 39.097 39.071 0.026 RESID 121 (N): H 7.310 7.310 7.644 -0.334 RESID 123 (P): C 177.534 177.534 176.012 1.522 RESID 123 (P): CA 63.741 63.741 63.318 0.423 RESID 123 (P): CB 31.775 31.775 32.245 -0.469 RESID 124 (I): N 122.925 122.925 122.066 0.859 RESID 124 (I): C 176.283 176.283 174.773 1.510 RESID 124 (I): CA 58.730 58.730 57.216 1.514 RESID 124 (I): CB 37.233 37.233 38.033 -0.800 RESID 124 (I): H 8.174 8.174 8.619 -0.445 RESID 125 (P): C 176.868 176.868 177.153 -0.285 RESID 125 (P): CA 62.385 62.385 62.137 0.248 RESID 125 (P): CB 27.782 27.782 29.922 -2.140 RESID 126 (V): N 116.272 116.272 118.351 -2.079 RESID 126 (V): C 176.584 176.584 177.109 -0.525 RESID 126 (V): CA 65.369 65.369 65.880 -0.511 RESID 126 (V): CB 29.835 29.835 30.550 -0.715 RESID 126 (V): H 8.968 8.968 8.097 0.871 RESID 127 (G): N 106.453 106.453 108.800 -2.347 RESID 127 (G): C 174.703 174.703 175.506 -0.803 RESID 127 (G): CA 46.759 46.759 47.235 -0.476 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.044 -0.385 RESID 128 (E): C 179.564 179.564 178.784 0.780 RESID 128 (E): CA 57.803 57.803 58.962 -1.159 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.572 -0.081 RESID 129 (I): N 121.519 121.519 120.079 1.440 RESID 129 (I): C 176.160 176.160 177.313 -1.153 RESID 129 (I): CA 64.796 64.796 64.945 -0.149 RESID 129 (I): CB 37.048 37.048 37.558 -0.510 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.431 -2.271 RESID 130 (Y): C 178.253 178.253 177.097 1.156 RESID 130 (Y): CA 55.169 55.169 59.831 -4.662 RESID 130 (Y): CB 35.832 35.832 37.792 -1.960 RESID 130 (Y): H 7.161 7.161 7.630 -0.469 RESID 131 (K): N 116.788 116.788 119.443 -2.655 RESID 131 (K): C 177.725 177.725 178.598 -0.873 RESID 131 (K): CA 59.987 59.987 59.735 0.252 RESID 131 (K): CB 31.065 31.065 32.169 -1.104 RESID 131 (K): H 7.892 7.892 7.811 0.081 RESID 132 (R): N 118.026 118.026 119.638 -1.612 RESID 132 (R): C 179.174 179.174 178.772 0.402 RESID 132 (R): CA 59.443 59.443 59.606 -0.163 RESID 132 (R): CB 28.352 28.352 30.010 -1.658 RESID 132 (R): H 7.443 7.443 7.780 -0.337 RESID 133 (W): N 122.221 122.221 118.555 3.666 RESID 133 (W): C 178.412 178.412 178.946 -0.534 RESID 133 (W): CA 57.964 57.964 58.852 -0.888 RESID 133 (W): CB 28.473 28.473 28.598 -0.125 RESID 133 (W): H 7.838 7.838 7.545 0.292 RESID 134 (I): N 119.651 119.651 120.025 -0.374 RESID 134 (I): C 178.206 178.206 178.282 -0.076 RESID 134 (I): CA 64.967 64.967 65.800 -0.833 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.356 8.356 7.918 0.438 RESID 135 (I): N 121.563 121.563 120.039 1.524 RESID 135 (I): C 178.458 178.458 178.098 0.360 RESID 135 (I): CA 65.746 65.746 65.386 0.360 RESID 135 (I): CB 36.587 36.587 37.703 -1.116 RESID 135 (I): H 8.721 8.721 8.140 0.581 RESID 136 (L): N 122.910 122.910 120.932 1.978 RESID 136 (L): C 180.667 180.667 178.846 1.821 RESID 136 (L): CA 58.362 58.362 58.053 0.309 RESID 136 (L): CB 40.278 40.278 41.382 -1.104 RESID 136 (L): H 8.195 8.195 8.230 -0.035 RESID 137 (G): N 108.300 108.300 106.776 1.524 RESID 137 (G): C 175.559 175.559 176.153 -0.594 RESID 137 (G): CA 47.114 47.114 47.170 -0.056 RESID 137 (G): H 8.104 8.104 8.005 0.099 RESID 138 (L): N 123.101 123.101 122.339 0.762 RESID 138 (L): C 178.850 178.850 178.609 0.241 RESID 138 (L): CA 57.568 57.568 57.839 -0.271 RESID 138 (L): CB 40.986 40.986 41.521 -0.535 RESID 138 (L): H 9.333 9.333 8.284 1.049 RESID 139 (N): N 117.852 117.852 117.581 0.271 RESID 139 (N): C 177.742 177.742 177.382 0.360 RESID 139 (N): CA 56.533 56.533 56.800 -0.267 RESID 139 (N): CB 38.540 38.540 38.540 -0.000 RESID 139 (N): H 8.600 8.600 8.362 0.238 RESID 140 (K): N 119.693 119.693 120.601 -0.908 RESID 140 (K): C 178.941 178.941 179.092 -0.151 RESID 140 (K): CA 59.532 59.532 59.336 0.196 RESID 140 (K): CB 31.590 31.590 32.375 -0.785 RESID 140 (K): H 7.498 7.498 7.558 -0.060 RESID 141 (I): N 120.496 120.496 119.563 0.933 RESID 141 (I): C 178.242 178.242 178.286 -0.044 RESID 141 (I): CA 64.715 64.715 65.198 -0.483 RESID 141 (I): CB 37.361 37.361 38.207 -0.846 RESID 141 (I): H 7.830 7.830 7.937 -0.107 RESID 142 (V): N 118.907 118.907 118.392 0.515 RESID 142 (V): C 178.837 178.837 177.152 1.685 RESID 142 (V): CA 65.073 65.073 65.489 -0.416 RESID 142 (V): CB 30.815 30.815 31.627 -0.812 RESID 142 (V): H 8.405 8.405 8.211 0.194 RESID 143 (R): N 118.053 118.053 118.331 -0.278 RESID 143 (R): C 177.905 177.905 178.081 -0.176 RESID 143 (R): CA 57.985 57.985 57.837 0.149 RESID 143 (R): CB 29.022 29.022 30.027 -1.005 RESID 143 (R): H 7.497 7.497 8.009 -0.512 RESID 144 (M): N 117.938 117.938 119.113 -1.175 RESID 144 (M): C 177.038 177.038 177.549 -0.511 RESID 144 (M): CA 57.002 57.002 58.450 -1.448 RESID 144 (M): CB 31.937 31.937 33.424 -1.487 RESID 144 (M): H 7.794 7.794 7.841 -0.047 RESID 145 (Y): N 117.996 117.996 117.058 0.938 RESID 145 (Y): C 175.823 175.823 174.271 1.552 RESID 145 (Y): CA 58.392 58.392 60.612 -2.220 RESID 145 (Y): CB 38.055 38.055 36.737 1.318 RESID 145 (Y): H 7.957 7.957 8.666 -0.710 RESID 146 (S): N 117.703 117.703 110.848 6.855 RESID 146 (S): CA 55.843 55.843 58.291 -2.448 RESID 146 (S): CB 62.819 62.819 62.733 0.086 RESID 146 (S): H 7.816 7.816 7.768 0.048 RESID 147 (P): C 177.307 177.307 175.660 1.647 RESID 147 (P): CA 62.982 62.982 62.944 0.038 RESID 147 (P): CB 31.105 31.105 32.662 -1.557 RESID 148 (T): N 114.189 114.189 114.023 0.166 RESID 148 (T): C 174.384 174.384 172.822 1.562 RESID 148 (T): CA 61.754 61.754 61.626 0.129 RESID 148 (T): CB 69.126 69.126 69.935 -0.809 RESID 148 (T): H 8.243 8.243 8.097 0.146 RESID 149 (S): N 118.039 118.039 118.516 -0.477 RESID 149 (S): C 176.049 176.049 174.205 1.844 RESID 149 (S): CA 57.084 57.084 58.978 -1.894 RESID 149 (S): CB 63.773 63.773 63.322 0.451 RESID 149 (S): H 8.209 8.209 8.394 -0.185 RESID 150 (I): N 123.218 123.218 115.516 7.702 RESID 150 (I): C 175.838 175.838 176.956 -1.118 RESID 150 (I): CA 61.409 61.409 62.498 -1.089 RESID 150 (I): CB 37.304 37.304 36.692 0.612 RESID 150 (I): H 8.462 8.462 8.736 -0.274 RESID 151 (L): N 120.025 120.025 121.023 -0.998 RESID 151 (L): C 177.716 177.716 177.558 0.158 RESID 151 (L): CA 56.064 56.064 57.055 -0.991 RESID 151 (L): CB 40.557 40.557 41.394 -0.837 RESID 151 (L): H 7.571 7.571 7.951 -0.380 RESID 152 (D): N 116.908 116.908 116.350 0.558 RESID 152 (D): C 175.895 175.895 175.516 0.379 RESID 152 (D): CA 53.746 53.746 53.447 0.299 RESID 152 (D): CB 41.286 41.286 39.934 1.352 RESID 152 (D): H 7.630 7.630 8.461 -0.831 RESID 153 (I): N 122.319 122.319 123.179 -0.860 RESID 153 (I): C 173.853 173.853 175.362 -1.509 RESID 153 (I): CA 59.638 59.638 60.892 -1.254 RESID 153 (I): CB 34.747 34.747 36.004 -1.257 RESID 153 (I): H 7.403 7.403 7.301 0.102 RESID 154 (R): N 124.387 124.387 126.508 -2.121 RESID 154 (R): C 175.827 175.827 175.198 0.629 RESID 154 (R): CA 53.765 53.765 54.062 -0.297 RESID 154 (R): CB 31.680 31.680 32.720 -1.040 RESID 154 (R): H 8.139 8.139 7.908 0.231 RESID 155 (Q): N 127.249 127.249 124.536 2.713 RESID 155 (Q): C 177.138 177.138 175.448 1.690 RESID 155 (Q): CA 55.402 55.402 55.753 -0.351 RESID 155 (Q): CB 26.369 26.369 29.175 -2.806 RESID 155 (Q): H 7.672 7.672 7.607 0.065 RESID 156 (G): N 116.938 116.938 112.779 4.159 RESID 156 (G): C 173.487 173.487 175.038 -1.551 RESID 156 (G): CA 44.636 44.636 43.046 1.590 RESID 156 (G): H 9.758 9.758 8.482 1.276 RESID 157 (P): C 177.032 177.032 177.192 -0.160 RESID 157 (P): CA 65.230 65.230 64.650 0.580 RESID 157 (P): CB 29.734 29.734 32.035 -2.301 RESID 158 (K): N 115.461 115.461 115.458 0.003 RESID 158 (K): C 175.647 175.647 175.727 -0.080 RESID 158 (K): CA 53.583 53.583 55.069 -1.486 RESID 158 (K): CB 31.253 31.253 32.799 -1.546 RESID 158 (K): H 8.450 8.450 7.953 0.497 RESID 159 (E): N 126.095 126.095 122.054 4.041 RESID 159 (E): C 174.613 174.613 174.893 -0.280 RESID 159 (E): CA 53.043 53.043 53.514 -0.471 RESID 159 (E): CB 30.960 30.960 30.208 0.752 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 177.085 0.480 RESID 160 (P): CA 62.981 62.981 63.165 -0.184 RESID 160 (P): CB 31.564 31.564 32.139 -0.575 RESID 161 (F): N 128.287 128.287 124.877 3.410 RESID 161 (F): C 176.802 176.802 176.919 -0.117 RESID 161 (F): CA 62.535 62.535 62.397 0.138 RESID 161 (F): CB 38.448 38.448 39.755 -1.307 RESID 161 (F): H 9.394 9.394 9.165 0.229 RESID 162 (R): N 116.012 116.012 117.380 -1.368 RESID 162 (R): C 177.306 177.306 177.184 0.122 RESID 162 (R): CA 59.309 59.309 59.151 0.158 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.971 8.971 8.480 0.491 RESID 163 (D): N 119.311 119.311 120.874 -1.563 RESID 163 (D): C 178.200 178.200 178.065 0.135 RESID 163 (D): CA 56.674 56.674 56.890 -0.216 RESID 163 (D): CB 39.404 39.404 40.646 -1.242 RESID 163 (D): H 6.904 6.904 7.763 -0.859 RESID 164 (Y): N 124.751 124.751 122.169 2.582 RESID 164 (Y): C 175.827 175.827 176.919 -1.092 RESID 164 (Y): CA 59.022 59.022 61.436 -2.414 RESID 164 (Y): CB 37.334 37.334 38.102 -0.768 RESID 164 (Y): H 7.530 7.530 7.599 -0.069 RESID 165 (V): N 120.451 120.451 119.018 1.433 RESID 165 (V): C 177.809 177.809 178.034 -0.225 RESID 165 (V): CA 65.890 65.890 66.936 -1.046 RESID 165 (V): CB 30.516 30.516 30.833 -0.317 RESID 165 (V): H 8.199 8.199 8.010 0.189 RESID 166 (D): N 117.911 117.911 119.388 -1.477 RESID 166 (D): C 178.810 178.810 178.809 0.001 RESID 166 (D): CA 57.211 57.211 57.484 -0.273 RESID 166 (D): CB 40.419 40.419 40.252 0.167 RESID 166 (D): H 7.436 7.436 7.804 -0.368 RESID 167 (R): N 119.417 119.417 120.101 -0.684 RESID 167 (R): C 178.956 178.956 178.413 0.543 RESID 167 (R): CA 59.500 59.500 59.548 -0.048 RESID 167 (R): CB 29.748 29.748 30.226 -0.478 RESID 167 (R): H 7.846 7.846 7.934 -0.088 RESID 168 (F): N 124.802 124.802 120.417 4.385 RESID 168 (F): C 177.173 177.173 177.062 0.111 RESID 168 (F): CA 61.738 61.738 61.803 -0.065 RESID 168 (F): CB 38.397 38.397 38.732 -0.335 RESID 168 (F): H 8.937 8.937 8.542 0.395 RESID 169 (Y): N 116.773 116.773 120.048 -3.275 RESID 169 (Y): C 178.933 178.933 177.347 1.586 RESID 169 (Y): CA 62.795 62.795 62.005 0.790 RESID 169 (Y): CB 36.463 36.463 38.364 -1.901 RESID 169 (Y): H 8.588 8.588 8.833 -0.245 RESID 170 (K): N 121.137 121.137 119.609 1.528 RESID 170 (K): C 179.460 179.460 179.017 0.443 RESID 170 (K): CA 59.469 59.469 59.507 -0.038 RESID 170 (K): CB 31.416 31.416 32.012 -0.596 RESID 170 (K): H 8.188 8.188 8.353 -0.165 RESID 171 (T): N 117.164 117.164 117.406 -0.242 RESID 171 (T): C 175.757 175.757 176.345 -0.588 RESID 171 (T): CA 65.985 65.985 66.282 -0.297 RESID 171 (T): CB 67.866 67.866 68.848 -0.982 RESID 171 (T): H 7.593 7.593 7.811 -0.218 RESID 172 (L): N 122.652 122.652 121.386 1.266 RESID 172 (L): C 178.272 178.272 178.659 -0.387 RESID 172 (L): CA 57.093 57.093 57.529 -0.436 RESID 172 (L): CB 41.061 41.061 41.514 -0.453 RESID 172 (L): H 7.822 7.822 7.914 -0.092 RESID 173 (R): N 116.836 116.836 119.710 -2.874 RESID 173 (R): C 177.861 177.861 177.737 0.124 RESID 173 (R): CA 57.454 57.454 57.955 -0.501 RESID 173 (R): CB 28.836 28.836 29.477 -0.641 RESID 173 (R): H 7.868 7.868 7.950 -0.082 RESID 174 (A): N 122.072 122.072 119.562 2.510 RESID 174 (A): C 178.754 178.754 177.631 1.123 RESID 174 (A): CA 53.140 53.140 52.201 0.939 RESID 174 (A): CB 17.696 17.696 18.879 -1.183 RESID 174 (A): H 7.502 7.502 7.314 0.188 RESID 175 (E): N 118.608 118.608 118.947 -0.339 RESID 175 (E): CA 56.862 56.862 55.843 1.019 RESID 175 (E): CB 29.061 29.061 30.439 -1.379 RESID 175 (E): H 7.891 7.891 7.410 0.481 RESID 176 (Q): C 176.010 176.010 174.585 1.425 RESID 176 (Q): CA 55.871 55.871 55.263 0.608 RESID 176 (Q): CB 27.612 27.612 27.685 -0.073 RESID 177 (A): N 123.211 123.211 126.469 -3.258 RESID 177 (A): C 177.935 177.935 175.596 2.339 RESID 177 (A): CA 52.492 52.492 50.848 1.644 RESID 177 (A): CB 18.267 18.267 21.291 -3.024 RESID 177 (A): H 7.910 7.910 7.828 0.082 RESID 178 (S): N 114.405 114.405 114.734 -0.329 RESID 178 (S): C 174.829 174.829 176.580 -1.751 RESID 178 (S): CA 57.818 57.818 57.768 0.050 RESID 178 (S): CB 63.324 63.324 64.487 -1.163 RESID 178 (S): H 8.050 8.050 8.237 -0.187 RESID 179 (Q): N 121.601 121.601 123.678 -2.077 RESID 179 (Q): CA 56.477 56.477 58.629 -2.152 RESID 179 (Q): CB 28.612 28.612 28.668 -0.056 RESID 179 (Q): H 8.387 8.387 8.901 -0.514 RESID 182 (K): C 177.038 177.038 178.619 -1.581 RESID 183 (N): N 119.440 119.440 118.503 0.937 RESID 183 (N): C 175.535 175.535 177.111 -1.576 RESID 183 (N): CA 53.510 53.510 56.052 -2.542 RESID 183 (N): CB 38.063 38.063 38.202 -0.139 RESID 183 (N): H 8.361 8.361 8.279 0.082 RESID 184 (A): N 123.874 123.874 121.863 2.011 RESID 184 (A): C 178.395 178.395 179.572 -1.177 RESID 184 (A): CA 53.252 53.252 54.958 -1.706 RESID 184 (A): CB 18.013 18.013 18.069 -0.056 RESID 184 (A): H 8.113 8.113 7.685 0.428 RESID 185 (A): N 122.374 122.374 121.369 1.005 RESID 185 (A): C 179.011 179.011 179.523 -0.512 RESID 185 (A): CA 52.991 52.991 55.432 -2.441 RESID 185 (A): CB 17.509 17.509 18.451 -0.942 RESID 185 (A): H 8.228 8.228 7.863 0.365 RESID 186 (T): N 114.868 114.868 113.531 1.337 RESID 186 (T): C 175.524 175.524 176.400 -0.876 RESID 186 (T): CA 64.805 64.805 66.882 -2.077 RESID 186 (T): CB 68.599 68.599 69.122 -0.523 RESID 186 (T): H 8.065 8.065 7.938 0.127 RESID 187 (E): N 120.429 120.429 118.608 1.821 RESID 187 (E): C 177.966 177.966 177.449 0.517 RESID 187 (E): CA 59.121 59.121 58.711 0.410 RESID 187 (E): CB 28.388 28.388 30.232 -1.844 RESID 187 (E): H 8.501 8.501 8.026 0.475 RESID 188 (T): N 113.138 113.138 113.619 -0.481 RESID 188 (T): C 176.432 176.432 175.653 0.779 RESID 188 (T): CA 64.518 64.518 63.530 0.988 RESID 188 (T): CB 68.412 68.412 70.023 -1.611 RESID 188 (T): H 7.655 7.655 8.162 -0.507 RESID 189 (L): N 123.675 123.675 125.165 -1.490 RESID 189 (L): C 177.464 177.464 177.648 -0.184 RESID 189 (L): CA 57.020 57.020 57.366 -0.346 RESID 189 (L): CB 41.061 41.061 41.154 -0.093 RESID 189 (L): H 7.774 7.774 7.948 -0.174 RESID 190 (L): N 119.986 119.986 119.921 0.065 RESID 190 (L): C 180.380 180.380 177.742 2.638 RESID 190 (L): CA 57.020 57.020 57.465 -0.445 RESID 190 (L): CB 40.622 40.622 41.116 -0.494 RESID 190 (L): H 7.555 7.555 7.664 -0.109 RESID 191 (V): N 117.204 117.204 114.992 2.212 RESID 191 (V): C 177.419 177.419 178.990 -1.571 RESID 191 (V): CA 65.633 65.633 65.540 0.093 RESID 191 (V): CB 30.956 30.956 31.466 -0.510 RESID 191 (V): H 7.362 7.362 7.461 -0.099 RESID 192 (Q): N 117.410 117.410 120.182 -2.772 RESID 192 (Q): C 177.688 177.688 177.227 0.461 RESID 192 (Q): CA 58.390 58.390 58.597 -0.207 RESID 192 (Q): CB 27.993 27.993 28.700 -0.707 RESID 192 (Q): H 7.833 7.833 8.480 -0.647 RESID 193 (N): N 115.828 115.828 115.482 0.346 RESID 193 (N): C 174.885 174.885 174.000 0.885 RESID 193 (N): CA 52.412 52.412 53.160 -0.748 RESID 193 (N): CB 37.762 37.762 39.850 -2.088 RESID 193 (N): H 7.754 7.754 8.289 -0.535 RESID 194 (A): N 124.973 124.973 122.623 2.350 RESID 194 (A): C 175.707 175.707 177.016 -1.309 RESID 194 (A): CA 51.299 51.299 51.997 -0.698 RESID 194 (A): CB 17.899 17.899 19.636 -1.737 RESID 194 (A): H 7.223 7.223 7.498 -0.275 RESID 195 (N): N 119.681 119.681 119.642 0.039 RESID 195 (N): C 172.979 172.979 175.298 -2.319 RESID 195 (N): CA 50.977 50.977 51.906 -0.929 RESID 195 (N): CB 34.826 34.826 37.197 -2.370 RESID 195 (N): H 8.998 8.998 8.327 0.671 RESID 196 (P): C 178.957 178.957 178.269 0.688 RESID 196 (P): CA 66.313 66.313 66.380 -0.067 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.972 115.972 116.599 -0.627 RESID 197 (D): C 179.114 179.114 178.193 0.921 RESID 197 (D): CA 56.882 56.882 56.417 0.465 RESID 197 (D): CB 40.323 40.323 40.740 -0.417 RESID 197 (D): H 7.626 7.626 8.494 -0.868 RESID 198 (C): N 116.920 116.920 119.660 -2.740 RESID 198 (C): C 176.548 176.548 176.295 0.253 RESID 198 (C): CA 63.112 63.112 60.944 2.167 RESID 198 (C): CB 27.065 27.065 27.548 -0.483 RESID 198 (C): H 8.484 8.484 9.042 -0.558 RESID 199 (K): N 122.047 122.047 120.917 1.130 RESID 199 (K): C 178.115 178.115 178.631 -0.516 RESID 199 (K): CA 60.964 60.964 60.188 0.776 RESID 199 (K): CB 31.374 31.374 32.221 -0.847 RESID 199 (K): H 9.403 9.403 8.508 0.895 RESID 200 (T): N 113.368 113.368 114.967 -1.599 RESID 200 (T): C 176.421 176.421 176.575 -0.154 RESID 200 (T): CA 66.219 66.219 66.396 -0.177 RESID 200 (T): CB 68.305 68.305 68.575 -0.270 RESID 200 (T): H 7.513 7.513 7.571 -0.058 RESID 201 (I): N 122.754 122.754 120.810 1.944 RESID 201 (I): C 178.422 178.422 178.261 0.161 RESID 201 (I): CA 63.967 63.967 64.162 -0.195 RESID 201 (I): CB 37.242 37.242 37.847 -0.605 RESID 201 (I): H 6.717 6.717 7.101 -0.384 RESID 202 (L): N 119.172 119.172 120.379 -1.207 RESID 202 (L): C 180.658 180.658 179.056 1.602 RESID 202 (L): CA 57.088 57.088 57.704 -0.616 RESID 202 (L): CB 40.987 40.987 41.446 -0.459 RESID 202 (L): H 8.393 8.393 8.482 -0.089 RESID 203 (K): N 119.364 119.364 119.342 0.022 RESID 203 (K): C 178.347 178.347 176.964 1.383 RESID 203 (K): CA 58.297 58.297 57.334 0.963 RESID 203 (K): CB 30.704 30.704 32.162 -1.458 RESID 203 (K): H 8.407 8.407 8.457 -0.050 RESID 204 (A): N 120.509 120.509 120.987 -0.478 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.929 52.929 51.733 1.196 RESID 204 (A): CB 17.493 17.493 19.228 -1.735 RESID 204 (A): H 7.076 7.076 7.413 -0.337 RESID 205 (L): N 118.566 118.566 119.967 -1.401 RESID 205 (L): C 178.468 178.468 177.810 0.658 RESID 205 (L): CA 55.890 55.890 54.067 1.823 RESID 205 (L): CB 41.396 41.396 42.718 -1.322 RESID 205 (L): H 7.325 7.325 7.193 0.132 RESID 206 (G): N 104.977 104.977 107.506 -2.529 RESID 206 (G): C 171.732 171.732 174.988 -3.256 RESID 206 (G): CA 43.912 43.912 44.140 -0.228 RESID 206 (G): H 7.392 7.392 8.459 -1.067 RESID 207 (P): C 178.103 178.103 177.608 0.495 RESID 207 (P): CA 63.017 63.017 63.946 -0.929 RESID 207 (P): CB 30.945 30.945 32.109 -1.164 RESID 208 (G): N 109.990 109.990 106.785 3.205 RESID 208 (G): C 174.548 174.548 173.960 0.588 RESID 208 (G): CA 44.911 44.911 44.156 0.755 RESID 208 (G): H 8.660 8.660 8.085 0.575 RESID 209 (A): N 123.671 123.671 124.748 -1.077 RESID 209 (A): C 177.737 177.737 178.093 -0.356 RESID 209 (A): CA 52.003 52.003 52.454 -0.451 RESID 209 (A): CB 18.649 18.649 19.320 -0.671 RESID 209 (A): H 7.060 7.060 7.686 -0.626 RESID 210 (T): N 113.573 113.573 115.429 -1.856 RESID 210 (T): C 175.876 175.876 176.299 -0.423 RESID 210 (T): CA 59.969 59.969 60.550 -0.581 RESID 210 (T): CB 70.921 70.921 70.626 0.295 RESID 210 (T): H 8.509 8.509 8.103 0.406 RESID 211 (L): N 122.818 122.818 123.399 -0.581 RESID 211 (L): C 179.156 179.156 179.156 0.000 RESID 211 (L): CA 57.717 57.717 58.598 -0.881 RESID 211 (L): CB 40.094 40.094 41.684 -1.590 RESID 211 (L): H 8.808 8.808 8.750 0.058 RESID 212 (E): N 117.954 117.954 119.205 -1.251 RESID 212 (E): C 179.562 179.562 178.706 0.856 RESID 212 (E): CA 59.912 59.912 59.737 0.175 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.486 8.486 8.710 -0.224 RESID 213 (E): N 120.923 120.923 120.085 0.838 RESID 213 (E): C 180.145 180.145 178.841 1.304 RESID 213 (E): CA 59.008 59.008 59.239 -0.231 RESID 213 (E): CB 28.702 28.702 29.496 -0.794 RESID 213 (E): H 7.686 7.686 7.558 0.128 RESID 214 (M): N 120.367 120.367 119.013 1.354 RESID 214 (M): C 177.479 177.479 178.502 -1.023 RESID 214 (M): CA 59.799 59.799 59.684 0.115 RESID 214 (M): CB 32.189 32.189 32.657 -0.468 RESID 214 (M): H 8.438 8.438 8.428 0.010 RESID 215 (M): N 117.265 117.265 119.371 -2.106 RESID 215 (M): C 179.727 179.727 178.171 1.556 RESID 215 (M): CA 58.940 58.940 58.541 0.399 RESID 215 (M): CB 31.807 31.807 32.096 -0.289 RESID 215 (M): H 8.680 8.680 8.407 0.273 RESID 216 (T): N 117.065 117.065 115.190 1.875 RESID 216 (T): C 176.723 176.723 177.232 -0.509 RESID 216 (T): CA 66.075 66.075 66.743 -0.668 RESID 216 (T): CB 68.120 68.120 68.673 -0.553 RESID 216 (T): H 8.238 8.238 8.011 0.227 RESID 217 (A): N 123.284 123.284 124.725 -1.441 RESID 217 (A): C 179.598 179.598 178.625 0.973 RESID 217 (A): CA 54.428 54.428 54.433 -0.005 RESID 217 (A): CB 18.026 18.026 18.585 -0.559 RESID 217 (A): H 7.900 7.900 8.230 -0.330 RESID 218 (C): N 111.318 111.318 116.261 -4.943 RESID 218 (C): C 175.569 175.569 173.908 1.661 RESID 218 (C): CA 59.945 59.945 58.449 1.496 RESID 218 (C): CB 27.627 27.627 28.100 -0.473 RESID 218 (C): H 7.318 7.318 7.689 -0.371 RESID 219 (Q): N 122.549 122.549 121.539 1.010 RESID 219 (Q): C 176.515 176.515 176.345 0.170 RESID 219 (Q): CA 57.863 57.863 57.271 0.592 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.381 -3.266 RESID 220 (G): C 174.546 174.546 173.833 0.713 RESID 220 (G): CA 44.931 44.931 45.397 -0.466 RESID 220 (G): H 8.555 8.555 8.654 -0.099 N HA C CA CB H RESID 3 (V): -0.994 ----- 0.110 -1.233 -2.690 -0.157 RESID 4 (Q): -1.300 ----- 1.267 -0.106 -0.725 -0.242 RESID 5 (N): 1.770 ----- -0.292 -2.878 -1.431 0.065 RESID 6 (L): -4.558 ----- 0.707 -0.224 -1.672 -0.557 RESID 7 (Q): -1.455 ----- 0.191 0.302 -1.244 -0.874 RESID 8 (G): 2.067 ----- 0.304 -0.064 ----- 0.469 RESID 9 (Q): 1.361 ----- -0.385 -1.209 -0.482 -0.143 RESID 10 (M): -1.416 ----- -0.674 -0.141 -0.664 -0.194 RESID 11 (V): 1.792 ----- -0.140 0.394 -0.395 0.115 RESID 12 (H): 2.413 ----- ----- 2.757 1.329 1.074 RESID 13 (Q): 2.084 ----- -0.918 -0.683 0.987 -0.302 RESID 14 (A): -1.770 ----- 0.165 -0.570 -1.544 -0.107 RESID 15 (I): 0.293 ----- -2.089 0.010 -0.341 -0.218 RESID 16 (S): 1.864 ----- -0.237 -0.822 -1.188 -0.045 RESID 17 (P): ----- ----- 0.763 -0.329 -0.621 ----- RESID 18 (R): -0.824 ----- 1.436 -0.995 -1.166 0.214 RESID 19 (T): 2.095 ----- -0.943 -0.938 -0.646 0.270 RESID 20 (L): -0.310 ----- -0.246 -0.410 -1.069 -0.607 RESID 21 (N): -1.019 ----- 0.147 -0.480 -0.697 0.206 RESID 22 (A): -0.818 ----- ----- -0.734 -0.714 -0.267 RESID 23 (W): ----- ----- -2.202 -2.030 -0.528 ----- RESID 24 (V): -1.107 ----- 0.789 0.379 -0.837 0.035 RESID 25 (K): -2.940 ----- 0.142 -1.392 -1.517 0.186 RESID 26 (V): ----- ----- -0.549 -1.065 ----- ----- RESID 27 (V): 1.757 ----- 1.223 -0.724 -0.809 -0.132 RESID 28 (E): 1.033 ----- -0.732 -0.660 -0.505 0.649 RESID 29 (E): -2.625 ----- -0.505 0.144 -0.330 -0.038 RESID 30 (K): -4.358 ----- 1.003 0.951 1.408 -0.050 RESID 31 (A): 0.252 ----- -2.800 -1.900 -1.968 0.449 RESID 32 (F): -3.519 ----- 0.098 1.534 -1.621 -1.054 RESID 33 (S): -4.126 ----- -0.892 -1.498 -0.533 -0.541 RESID 34 (P): ----- ----- 0.091 0.429 -0.977 ----- RESID 35 (E): -1.303 ----- -1.383 -0.658 -0.204 -0.358 RESID 36 (V): -2.595 ----- -0.814 -1.559 -1.062 0.205 RESID 37 (I): -0.888 ----- 0.399 0.170 -1.525 -0.108 RESID 38 (P): ----- ----- 1.135 -0.984 -1.951 ----- RESID 39 (M): -0.177 ----- -1.006 0.090 -0.649 -0.512 RESID 40 (F): -0.164 ----- 1.508 -0.430 -1.307 -0.245 RESID 41 (S): -1.355 ----- -0.800 0.561 ----- 0.203 RESID 42 (A): -2.832 ----- 0.061 -0.298 -1.145 0.133 RESID 44 (S): -1.004 ----- 0.577 -0.205 0.151 -0.499 RESID 45 (E): 2.672 ----- 0.842 0.415 -0.784 -0.237 RESID 46 (G): 4.997 ----- 0.391 0.230 ----- 0.605 RESID 47 (A): -4.295 ----- 1.200 0.725 -0.044 -0.031 RESID 48 (T): -6.092 ----- 0.035 0.056 0.182 0.745 RESID 49 (P): ----- ----- -1.650 0.576 -1.912 ----- RESID 50 (Q): -0.846 ----- 1.101 0.506 -0.267 0.127 RESID 51 (D): 0.499 ----- -0.779 0.025 0.123 0.318 RESID 52 (L): 0.472 ----- -0.110 -0.322 -2.304 -0.277 RESID 53 (N): 0.910 ----- 0.604 -0.120 -1.638 0.223 RESID 54 (T): 2.058 ----- 0.328 -0.041 -0.966 0.359 RESID 55 (M): -0.106 ----- 0.747 1.211 -0.073 -0.049 RESID 56 (L): 0.504 ----- -0.476 -0.624 -1.283 0.526 RESID 57 (N): -2.117 ----- -1.067 -1.233 -0.483 -0.298 RESID 58 (T): -3.794 ----- -0.753 -1.903 -0.152 -0.264 RESID 59 (V): 5.644 ----- -0.770 2.279 -1.102 -0.128 RESID 60 (G): 2.711 ----- -0.813 -2.307 ----- 0.721 RESID 61 (G): 0.627 ----- -1.429 -0.844 ----- -0.063 RESID 62 (H): -3.896 ----- ----- 0.662 -0.257 0.656 RESID 63 (Q): -4.749 ----- 1.795 0.611 -0.937 0.228 RESID 64 (A): -1.196 ----- 1.881 -0.426 -1.140 0.040 RESID 65 (A): 1.156 ----- 0.060 -0.381 -0.933 0.129 RESID 66 (M): -2.547 ----- 1.100 -2.130 -2.362 -0.154 RESID 67 (Q): 2.188 ----- -0.275 -0.433 -1.447 -0.040 RESID 68 (M): 0.745 ----- 0.629 -1.030 -0.907 -0.162 RESID 69 (L): 3.391 ----- -0.344 0.542 -0.536 -0.111 RESID 70 (K): -0.781 ----- 0.284 -0.726 -1.497 -0.046 RESID 71 (E): 0.925 ----- 0.207 -0.284 -1.181 0.202 RESID 72 (T): 0.629 ----- -0.415 -0.401 -0.625 0.096 RESID 73 (I): 0.099 ----- -0.860 -0.368 -0.845 -0.326 RESID 74 (N): -0.774 ----- 0.924 -0.516 -0.763 -0.441 RESID 75 (E): 1.313 ----- 0.762 -0.271 -0.998 0.003 RESID 76 (E): 1.601 ----- 0.843 -0.740 -2.328 -0.039 RESID 77 (A): 2.863 ----- -0.291 -0.536 -1.456 0.274 RESID 78 (A): -1.065 ----- 2.084 -0.505 -1.487 -0.234 RESID 79 (E): 1.737 ----- 0.126 -0.737 -1.695 0.099 RESID 80 (W): -0.784 ----- 1.533 0.306 -0.863 -0.351 RESID 81 (D): 1.727 ----- -0.002 -0.167 -0.988 0.008 RESID 82 (R): 1.570 ----- -0.086 0.106 -0.682 0.426 RESID 83 (L): -1.171 ----- -0.811 -1.835 -0.822 -0.217 RESID 84 (H): 2.025 ----- ----- 0.171 -3.336 -0.279 RESID 85 (P): ----- ----- 0.120 -0.025 -1.371 ----- RESID 86 (V): -0.875 ----- -0.028 -1.798 -0.364 -0.176 RESID 87 (H): 1.336 ----- ----- 0.029 -2.126 0.088 RESID 88 (A): -2.217 ----- -0.213 -0.489 -0.560 -0.132 RESID 89 (G): 1.223 ----- -1.417 -0.020 ----- 0.898 RESID 90 (P): ----- ----- 0.877 -0.136 -1.249 ----- RESID 91 (I): 0.800 ----- -0.531 0.750 -0.031 0.102 RESID 92 (A): 0.115 ----- -1.789 -1.053 -1.501 -0.618 RESID 93 (P): ----- ----- 0.925 -1.020 -1.238 ----- RESID 94 (G): 8.026 ----- 0.519 0.003 ----- 0.382 RESID 95 (Q): 1.332 ----- 0.425 -0.366 -2.658 -0.093 RESID 96 (M): 1.105 ----- 0.840 -0.332 -1.220 0.035 RESID 97 (R): -2.916 ----- -0.890 -1.639 -1.925 0.049 RESID 98 (E): -2.017 ----- -0.538 -1.360 -0.929 -0.065 RESID 99 (P): ----- ----- 0.859 0.080 ----- ----- RESID 100 (R): 1.452 ----- 0.051 -2.732 -2.516 1.218 RESID 101 (G): 8.749 ----- 0.043 0.471 ----- 2.386 RESID 102 (S): -0.806 ----- 0.721 -1.465 -1.406 0.579 RESID 103 (D): 0.149 ----- 1.946 -0.680 0.188 -0.132 RESID 104 (I): 7.077 ----- -3.800 1.293 -1.712 -0.084 RESID 105 (A): -5.703 ----- -0.325 -1.535 -1.549 -0.650 RESID 106 (G): -4.326 ----- -1.763 -0.821 ----- -0.364 RESID 107 (T): -1.841 ----- 1.437 -1.359 -0.878 0.164 RESID 108 (T): -8.985 ----- 0.195 -1.809 -0.748 -0.470 RESID 109 (S): -3.220 ----- 0.748 -3.348 0.985 -0.744 RESID 110 (T): -0.884 ----- 0.265 -0.880 -0.199 0.635 RESID 111 (L): -0.811 ----- -0.496 -1.511 -1.395 -0.058 RESID 112 (Q): -0.532 ----- 1.008 -0.062 -0.857 -0.543 RESID 113 (E): 1.526 ----- -1.333 -0.503 -0.644 -0.031 RESID 114 (Q): -1.390 ----- -0.537 0.199 -1.972 -0.277 RESID 115 (I): -1.670 ----- 1.373 0.272 -0.482 -0.071 RESID 116 (G): 3.327 ----- 0.412 -0.077 ----- -0.013 RESID 117 (W): 0.647 ----- 0.330 3.334 -2.838 0.457 RESID 118 (M): -1.030 ----- 0.183 0.486 0.849 0.147 RESID 119 (T): -2.432 ----- -1.195 -0.805 -0.012 0.011 RESID 120 (H): 0.754 ----- ----- -0.271 -3.174 -0.559 RESID 121 (N): -0.953 ----- -0.985 -2.654 0.026 -0.334 RESID 123 (P): ----- ----- 1.522 0.423 -0.469 ----- RESID 124 (I): 0.859 ----- 1.510 1.514 -0.800 -0.445 RESID 125 (P): ----- ----- -0.285 0.248 -2.140 ----- RESID 126 (V): -2.079 ----- -0.525 -0.511 -0.715 0.871 RESID 127 (G): -2.347 ----- -0.803 -0.476 ----- -0.779 RESID 128 (E): -0.385 ----- 0.780 -1.159 -1.053 -0.081 RESID 129 (I): 1.440 ----- -1.153 -0.149 -0.510 0.060 RESID 130 (Y): -2.271 ----- 1.156 -4.662 -1.960 -0.469 RESID 131 (K): -2.655 ----- -0.873 0.252 -1.104 0.081 RESID 132 (R): -1.612 ----- 0.402 -0.163 -1.658 -0.337 RESID 133 (W): 3.666 ----- -0.534 -0.888 -0.125 0.292 RESID 134 (I): -0.374 ----- -0.076 -0.833 -0.581 0.438 RESID 135 (I): 1.524 ----- 0.360 0.360 -1.116 0.581 RESID 136 (L): 1.978 ----- 1.821 0.309 -1.104 -0.035 RESID 137 (G): 1.524 ----- -0.594 -0.056 ----- 0.099 RESID 138 (L): 0.762 ----- 0.241 -0.271 -0.535 1.049 RESID 139 (N): 0.271 ----- 0.360 -0.267 -0.000 0.238 RESID 140 (K): -0.908 ----- -0.151 0.196 -0.785 -0.060 RESID 141 (I): 0.933 ----- -0.044 -0.483 -0.846 -0.107 RESID 142 (V): 0.515 ----- 1.685 -0.416 -0.812 0.194 RESID 143 (R): -0.278 ----- -0.176 0.149 -1.005 -0.512 RESID 144 (M): -1.175 ----- -0.511 -1.448 -1.487 -0.047 RESID 145 (Y): 0.938 ----- 1.552 -2.220 1.318 -0.710 RESID 146 (S): 6.855 ----- ----- -2.448 0.086 0.048 RESID 147 (P): ----- ----- 1.647 0.038 -1.557 ----- RESID 148 (T): 0.166 ----- 1.562 0.129 -0.809 0.146 RESID 149 (S): -0.477 ----- 1.844 -1.894 0.451 -0.185 RESID 150 (I): 7.702 ----- -1.118 -1.089 0.612 -0.274 RESID 151 (L): -0.998 ----- 0.158 -0.991 -0.837 -0.380 RESID 152 (D): 0.558 ----- 0.379 0.299 1.352 -0.831 RESID 153 (I): -0.860 ----- -1.509 -1.254 -1.257 0.102 RESID 154 (R): -2.121 ----- 0.629 -0.297 -1.040 0.231 RESID 155 (Q): 2.713 ----- 1.690 -0.351 -2.806 0.065 RESID 156 (G): 4.159 ----- -1.551 1.590 ----- 1.276 RESID 157 (P): ----- ----- -0.160 0.580 -2.301 ----- RESID 158 (K): 0.003 ----- -0.080 -1.486 -1.546 0.497 RESID 159 (E): 4.041 ----- -0.280 -0.471 0.752 -0.617 RESID 160 (P): ----- ----- 0.480 -0.184 -0.575 ----- RESID 161 (F): 3.410 ----- -0.117 0.138 -1.307 0.229 RESID 162 (R): -1.368 ----- 0.122 0.158 -0.035 0.491 RESID 163 (D): -1.563 ----- 0.135 -0.216 -1.242 -0.859 RESID 164 (Y): 2.582 ----- -1.092 -2.414 -0.768 -0.069 RESID 165 (V): 1.433 ----- -0.225 -1.046 -0.317 0.189 RESID 166 (D): -1.477 ----- 0.001 -0.273 0.167 -0.368 RESID 167 (R): -0.684 ----- 0.543 -0.048 -0.478 -0.088 RESID 168 (F): 4.385 ----- 0.111 -0.065 -0.335 0.395 RESID 169 (Y): -3.275 ----- 1.586 0.790 -1.901 -0.245 RESID 170 (K): 1.528 ----- 0.443 -0.038 -0.596 -0.165 RESID 171 (T): -0.242 ----- -0.588 -0.297 -0.982 -0.218 RESID 172 (L): 1.266 ----- -0.387 -0.436 -0.453 -0.092 RESID 173 (R): -2.874 ----- 0.124 -0.501 -0.641 -0.082 RESID 174 (A): 2.510 ----- 1.123 0.939 -1.183 0.188 RESID 175 (E): -0.339 ----- ----- 1.019 -1.379 0.481 RESID 176 (Q): ----- ----- 1.425 0.608 -0.073 ----- RESID 177 (A): -3.258 ----- 2.339 1.644 -3.024 0.082 RESID 178 (S): -0.329 ----- -1.751 0.050 -1.163 -0.187 RESID 179 (Q): -2.077 ----- ----- -2.152 -0.056 -0.514 RESID 182 (K): ----- ----- -1.581 ----- ----- ----- RESID 183 (N): 0.937 ----- -1.576 -2.542 -0.139 0.082 RESID 184 (A): 2.011 ----- -1.177 -1.706 -0.056 0.428 RESID 185 (A): 1.005 ----- -0.512 -2.441 -0.942 0.365 RESID 186 (T): 1.337 ----- -0.876 -2.077 -0.523 0.127 RESID 187 (E): 1.821 ----- 0.517 0.410 -1.844 0.475 RESID 188 (T): -0.481 ----- 0.779 0.988 -1.611 -0.507 RESID 189 (L): -1.490 ----- -0.184 -0.346 -0.093 -0.174 RESID 190 (L): 0.065 ----- 2.638 -0.445 -0.494 -0.109 RESID 191 (V): 2.212 ----- -1.571 0.093 -0.510 -0.099 RESID 192 (Q): -2.772 ----- 0.461 -0.207 -0.707 -0.647 RESID 193 (N): 0.346 ----- 0.885 -0.748 -2.088 -0.535 RESID 194 (A): 2.350 ----- -1.309 -0.698 -1.737 -0.275 RESID 195 (N): 0.039 ----- -2.319 -0.929 -2.370 0.671 RESID 196 (P): ----- ----- 0.688 -0.067 -0.576 ----- RESID 197 (D): -0.627 ----- 0.921 0.465 -0.417 -0.868 RESID 198 (C): -2.740 ----- 0.253 2.167 -0.483 -0.558 RESID 199 (K): 1.130 ----- -0.516 0.776 -0.847 0.895 RESID 200 (T): -1.599 ----- -0.154 -0.177 -0.270 -0.058 RESID 201 (I): 1.944 ----- 0.161 -0.195 -0.605 -0.384 RESID 202 (L): -1.207 ----- 1.602 -0.616 -0.459 -0.089 RESID 203 (K): 0.022 ----- 1.383 0.963 -1.458 -0.050 RESID 204 (A): -0.478 ----- 1.222 1.196 -1.735 -0.337 RESID 205 (L): -1.401 ----- 0.658 1.823 -1.322 0.132 RESID 206 (G): -2.529 ----- -3.256 -0.228 ----- -1.067 RESID 207 (P): ----- ----- 0.495 -0.929 -1.164 ----- RESID 208 (G): 3.205 ----- 0.588 0.755 ----- 0.575 RESID 209 (A): -1.077 ----- -0.356 -0.451 -0.671 -0.626 RESID 210 (T): -1.856 ----- -0.423 -0.581 0.295 0.406 RESID 211 (L): -0.581 ----- 0.000 -0.881 -1.590 0.058 RESID 212 (E): -1.251 ----- 0.856 0.175 -1.031 -0.224 RESID 213 (E): 0.838 ----- 1.304 -0.231 -0.794 0.128 RESID 214 (M): 1.354 ----- -1.023 0.115 -0.468 0.010 RESID 215 (M): -2.106 ----- 1.556 0.399 -0.289 0.273 RESID 216 (T): 1.875 ----- -0.509 -0.668 -0.553 0.227 RESID 217 (A): -1.441 ----- 0.973 -0.005 -0.559 -0.330 RESID 218 (C): -4.943 ----- 1.661 1.496 -0.473 -0.371 RESID 219 (Q): 1.010 ----- 0.170 0.592 -1.237 0.045 RESID 220 (G): -3.266 ----- 0.713 -0.466 ----- -0.099 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 196 Average Difference: 0.013 +/- 2.523 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 206 Average Difference: -0.074 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 214 Average Difference: 0.352 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 196 Average Difference: 0.918 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 196 Average Difference: 0.007 +/- 0.447 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.199 4.592 RESID 2 (I): C 175.063 175.063 174.691 0.372 RESID 2 (I): CA 60.065 60.065 59.827 0.238 RESID 2 (I): CB 36.867 36.867 41.164 -4.297 RESID 2 (I): H 8.831 8.831 8.042 0.789 RESID 3 (V): N 123.354 123.354 123.668 -0.314 RESID 3 (V): C 173.617 173.617 173.993 -0.376 RESID 3 (V): CA 58.823 58.823 60.607 -1.784 RESID 3 (V): CB 34.329 34.329 36.539 -2.210 RESID 3 (V): H 8.860 8.860 9.050 -0.190 RESID 4 (Q): N 122.481 122.481 121.335 1.146 RESID 4 (Q): C 176.888 176.888 175.493 1.395 RESID 4 (Q): CA 54.550 54.550 54.134 0.416 RESID 4 (Q): CB 29.830 29.830 30.054 -0.224 RESID 4 (Q): H 8.296 8.296 8.452 -0.156 RESID 5 (N): N 124.947 124.947 121.183 3.764 RESID 5 (N): C 177.119 177.119 177.089 0.030 RESID 5 (N): CA 50.735 50.735 53.413 -2.678 RESID 5 (N): CB 38.044 38.044 39.019 -0.975 RESID 5 (N): H 8.826 8.826 8.857 -0.031 RESID 6 (L): N 119.183 119.183 122.719 -3.536 RESID 6 (L): C 178.117 178.117 176.775 1.342 RESID 6 (L): CA 56.988 56.988 57.212 -0.224 RESID 6 (L): CB 40.486 40.486 42.019 -1.533 RESID 6 (L): H 8.105 8.105 8.551 -0.446 RESID 7 (Q): N 116.388 116.388 117.988 -1.600 RESID 7 (Q): C 176.227 176.227 176.306 -0.079 RESID 7 (Q): CA 55.791 55.791 55.457 0.334 RESID 7 (Q): CB 27.704 27.704 28.059 -0.355 RESID 7 (Q): H 7.501 7.501 7.939 -0.438 RESID 8 (G): N 108.183 108.183 107.400 0.783 RESID 8 (G): C 174.173 174.173 174.127 0.046 RESID 8 (G): CA 45.064 45.064 45.104 -0.040 RESID 8 (G): H 8.026 8.026 7.563 0.463 RESID 9 (Q): N 120.487 120.487 119.405 1.082 RESID 9 (Q): C 175.131 175.131 175.622 -0.491 RESID 9 (Q): CA 53.886 53.886 54.896 -1.010 RESID 9 (Q): CB 28.735 28.735 29.218 -0.483 RESID 9 (Q): H 7.851 7.851 8.111 -0.260 RESID 10 (M): N 121.210 121.210 122.661 -1.451 RESID 10 (M): C 175.932 175.932 176.558 -0.626 RESID 10 (M): CA 53.785 53.785 54.135 -0.349 RESID 10 (M): CB 30.347 30.347 31.184 -0.837 RESID 10 (M): H 8.400 8.400 8.590 -0.190 RESID 11 (V): N 120.416 120.416 116.963 3.453 RESID 11 (V): C 174.205 174.205 174.196 0.009 RESID 11 (V): CA 59.235 59.235 58.256 0.979 RESID 11 (V): CB 34.596 34.596 34.796 -0.200 RESID 11 (V): H 9.040 9.040 9.013 0.027 RESID 12 (H): N 121.909 121.909 119.169 2.740 RESID 12 (H): CA 56.870 56.870 54.150 2.720 RESID 12 (H): CB 31.668 31.668 30.292 1.376 RESID 12 (H): H 8.642 8.642 8.058 0.584 RESID 13 (Q): N 126.082 126.082 123.930 2.152 RESID 13 (Q): C 173.720 173.720 174.654 -0.934 RESID 13 (Q): CA 53.626 53.626 54.163 -0.537 RESID 13 (Q): CB 31.475 31.475 30.281 1.194 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.556 -1.775 RESID 14 (A): C 178.131 178.131 177.618 0.513 RESID 14 (A): CA 51.739 51.739 52.266 -0.527 RESID 14 (A): CB 18.009 18.009 19.651 -1.642 RESID 14 (A): H 8.247 8.247 8.505 -0.258 RESID 15 (I): N 121.877 121.877 121.274 0.603 RESID 15 (I): C 174.650 174.650 175.530 -0.880 RESID 15 (I): CA 61.603 61.603 61.672 -0.069 RESID 15 (I): CB 37.613 37.613 38.891 -1.278 RESID 15 (I): H 8.202 8.202 8.527 -0.325 RESID 16 (S): N 123.697 123.697 124.751 -1.054 RESID 16 (S): C 174.298 174.298 174.044 0.254 RESID 16 (S): CA 55.836 55.836 56.930 -1.094 RESID 16 (S): CB 63.057 63.057 62.882 0.175 RESID 16 (S): H 8.384 8.384 8.550 -0.166 RESID 17 (P): C 178.827 178.827 178.255 0.572 RESID 17 (P): CA 64.869 64.869 65.316 -0.446 RESID 17 (P): CB 31.142 31.142 31.940 -0.798 RESID 18 (R): N 116.504 116.504 116.949 -0.445 RESID 18 (R): C 179.351 179.351 178.728 0.623 RESID 18 (R): CA 58.833 58.833 59.024 -0.191 RESID 18 (R): CB 28.926 28.926 29.095 -0.169 RESID 18 (R): H 7.897 7.897 8.665 -0.768 RESID 19 (T): N 119.908 119.908 118.293 1.615 RESID 19 (T): C 175.817 175.817 176.474 -0.657 RESID 19 (T): CA 65.762 65.762 66.879 -1.117 RESID 19 (T): CB 67.762 67.762 68.415 -0.653 RESID 19 (T): H 7.618 7.618 7.324 0.294 RESID 20 (L): N 121.346 121.346 123.092 -1.746 RESID 20 (L): C 178.591 178.591 178.345 0.246 RESID 20 (L): CA 57.830 57.830 58.332 -0.502 RESID 20 (L): CB 40.426 40.426 41.812 -1.386 RESID 20 (L): H 7.956 7.956 8.507 -0.551 RESID 21 (N): N 116.331 116.331 117.636 -1.305 RESID 21 (N): C 177.526 177.526 177.653 -0.127 RESID 21 (N): CA 55.679 55.679 55.953 -0.274 RESID 21 (N): CB 37.657 37.657 38.157 -0.500 RESID 21 (N): H 8.517 8.517 8.345 0.172 RESID 22 (A): N 122.526 122.526 123.415 -0.889 RESID 22 (A): CA 54.428 54.428 55.195 -0.767 RESID 22 (A): CB 17.409 17.409 18.138 -0.729 RESID 22 (A): H 7.702 7.702 7.952 -0.250 RESID 23 (W): C 175.906 175.906 177.985 -2.079 RESID 23 (W): CA 58.122 58.122 59.944 -1.823 RESID 23 (W): CB 29.341 29.341 30.002 -0.661 RESID 24 (V): N 118.480 118.480 119.948 -1.468 RESID 24 (V): C 178.306 178.306 177.533 0.773 RESID 24 (V): CA 66.097 66.097 64.709 1.388 RESID 24 (V): CB 30.675 30.675 31.285 -0.610 RESID 24 (V): H 8.221 8.221 8.171 0.050 RESID 25 (K): N 118.035 118.035 120.677 -2.642 RESID 25 (K): C 178.704 178.704 178.693 0.011 RESID 25 (K): CA 58.386 58.386 59.318 -0.932 RESID 25 (K): CB 30.792 30.792 32.356 -1.564 RESID 25 (K): H 7.698 7.698 7.569 0.129 RESID 26 (V): C 177.469 177.469 178.032 -0.563 RESID 26 (V): CA 65.601 65.601 66.714 -1.113 RESID 27 (V): N 120.533 120.533 119.152 1.381 RESID 27 (V): C 179.017 179.017 178.083 0.934 RESID 27 (V): CA 65.302 65.302 66.123 -0.821 RESID 27 (V): CB 29.846 29.846 30.707 -0.862 RESID 27 (V): H 7.246 7.246 7.410 -0.164 RESID 28 (E): N 119.999 119.999 118.745 1.254 RESID 28 (E): C 178.548 178.548 179.316 -0.768 RESID 28 (E): CA 58.829 58.829 59.208 -0.379 RESID 28 (E): CB 28.996 28.996 29.444 -0.448 RESID 28 (E): H 8.163 8.163 7.550 0.613 RESID 29 (E): N 116.358 116.358 118.732 -2.374 RESID 29 (E): C 178.425 178.425 178.558 -0.133 RESID 29 (E): CA 58.042 58.042 57.973 0.069 RESID 29 (E): CB 29.953 29.953 30.151 -0.199 RESID 29 (E): H 8.002 8.002 8.030 -0.028 RESID 30 (K): N 115.943 115.943 120.107 -4.164 RESID 30 (K): C 176.723 176.723 175.987 0.736 RESID 30 (K): CA 54.979 54.979 53.922 1.057 RESID 30 (K): CB 31.428 31.428 30.307 1.121 RESID 30 (K): H 8.310 8.310 8.273 0.037 RESID 31 (A): N 123.665 123.665 123.309 0.356 RESID 31 (A): C 174.015 174.015 176.653 -2.638 RESID 31 (A): CA 52.642 52.642 54.419 -1.777 RESID 31 (A): CB 16.588 16.588 18.477 -1.889 RESID 31 (A): H 7.781 7.781 7.263 0.518 RESID 32 (F): N 113.862 113.862 116.873 -3.011 RESID 32 (F): C 174.661 174.661 174.498 0.163 RESID 32 (F): CA 57.609 57.609 55.962 1.647 RESID 32 (F): CB 36.578 36.578 37.930 -1.352 RESID 32 (F): H 7.179 7.179 8.057 -0.878 RESID 33 (S): N 114.864 114.864 117.735 -2.871 RESID 33 (S): C 173.330 173.330 174.596 -1.266 RESID 33 (S): CA 56.575 56.575 56.268 0.307 RESID 33 (S): CB 62.710 62.710 64.171 -1.461 RESID 33 (S): H 7.105 7.105 7.555 -0.450 RESID 34 (P): C 178.587 178.587 178.003 0.584 RESID 34 (P): CA 65.758 65.758 65.133 0.625 RESID 34 (P): CB 30.853 30.853 31.684 -0.831 RESID 35 (E): N 116.240 116.240 117.691 -1.451 RESID 35 (E): C 177.344 177.344 178.653 -1.309 RESID 35 (E): CA 58.325 58.325 58.777 -0.452 RESID 35 (E): CB 28.896 28.896 28.989 -0.093 RESID 35 (E): H 8.506 8.506 7.820 0.686 RESID 36 (V): N 117.206 117.206 119.874 -2.668 RESID 36 (V): C 176.812 176.812 177.732 -0.920 RESID 36 (V): CA 64.643 64.643 66.087 -1.444 RESID 36 (V): CB 30.708 30.708 31.674 -0.966 RESID 36 (V): H 8.179 8.179 7.942 0.237 RESID 37 (I): N 119.576 119.576 120.439 -0.863 RESID 37 (I): C 175.364 175.364 174.943 0.421 RESID 37 (I): CA 67.294 67.294 67.112 0.182 RESID 37 (I): CB 34.031 34.031 35.542 -1.512 RESID 37 (I): H 7.438 7.438 7.512 -0.074 RESID 38 (P): C 180.208 180.208 179.055 1.153 RESID 38 (P): CA 64.991 64.991 65.954 -0.963 RESID 38 (P): CB 29.647 29.647 31.583 -1.936 RESID 39 (M): N 116.413 116.413 116.586 -0.173 RESID 39 (M): C 177.328 177.328 178.329 -1.001 RESID 39 (M): CA 57.774 57.774 57.541 0.233 RESID 39 (M): CB 31.107 31.107 31.681 -0.574 RESID 39 (M): H 7.024 7.024 7.520 -0.496 RESID 40 (F): N 120.989 120.989 120.968 0.021 RESID 40 (F): C 178.739 178.739 177.068 1.671 RESID 40 (F): CA 61.458 61.458 61.608 -0.150 RESID 40 (F): CB 37.571 37.571 38.735 -1.164 RESID 40 (F): H 8.736 8.736 8.941 -0.205 RESID 41 (S): N 114.834 114.834 115.553 -0.719 RESID 41 (S): C 175.784 175.784 176.236 -0.452 RESID 41 (S): CA 61.979 61.979 61.280 0.699 RESID 41 (S): H 8.329 8.329 8.085 0.244 RESID 42 (A): N 122.458 122.458 124.067 -1.609 RESID 42 (A): C 180.324 180.324 180.083 0.241 RESID 42 (A): CA 54.372 54.372 54.546 -0.174 RESID 42 (A): CB 17.418 17.418 18.809 -1.391 RESID 42 (A): H 7.710 7.710 7.499 0.211 RESID 44 (S): N 109.668 109.668 110.495 -0.827 RESID 44 (S): C 174.789 174.789 173.448 1.341 RESID 44 (S): CA 57.032 57.032 57.831 -0.799 RESID 44 (S): CB 62.801 62.801 62.949 -0.148 RESID 44 (S): H 7.079 7.079 7.328 -0.249 RESID 45 (E): N 125.622 125.622 122.023 3.599 RESID 45 (E): C 178.227 178.227 177.051 1.176 RESID 45 (E): CA 57.752 57.752 57.864 -0.112 RESID 45 (E): CB 28.288 28.288 29.887 -1.599 RESID 45 (E): H 7.015 7.015 6.981 0.034 RESID 46 (G): N 115.828 115.828 111.774 4.054 RESID 46 (G): C 174.318 174.318 174.045 0.273 RESID 46 (G): CA 45.438 45.438 45.004 0.434 RESID 46 (G): H 9.212 9.212 8.454 0.758 RESID 47 (A): N 120.284 120.284 124.595 -4.311 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.983 0.716 RESID 47 (A): CB 19.291 19.291 19.334 -0.043 RESID 47 (A): H 7.416 7.416 7.444 -0.028 RESID 48 (T): N 109.449 109.449 115.818 -6.369 RESID 48 (T): C 174.625 174.625 174.515 0.110 RESID 48 (T): CA 59.499 59.499 59.645 -0.146 RESID 48 (T): CB 68.913 68.913 68.655 0.258 RESID 48 (T): H 8.718 8.718 8.060 0.658 RESID 49 (P): C 176.943 176.943 178.497 -1.554 RESID 49 (P): CA 66.751 66.751 66.271 0.480 RESID 49 (P): CB 29.736 29.736 31.562 -1.826 RESID 50 (Q): N 116.424 116.424 117.291 -0.867 RESID 50 (Q): C 178.919 178.919 177.795 1.124 RESID 50 (Q): CA 59.693 59.693 59.005 0.688 RESID 50 (Q): CB 28.084 28.084 28.050 0.034 RESID 50 (Q): H 8.342 8.342 7.963 0.379 RESID 51 (D): N 120.826 120.826 120.518 0.308 RESID 51 (D): C 178.224 178.224 179.058 -0.834 RESID 51 (D): CA 57.228 57.228 57.267 -0.039 RESID 51 (D): CB 40.617 40.617 40.407 0.210 RESID 51 (D): H 7.919 7.919 7.631 0.288 RESID 52 (L): N 120.317 120.317 119.726 0.591 RESID 52 (L): C 178.982 178.982 178.841 0.141 RESID 52 (L): CA 57.690 57.690 58.090 -0.401 RESID 52 (L): CB 39.442 39.442 41.695 -2.253 RESID 52 (L): H 8.039 8.039 8.299 -0.260 RESID 53 (N): N 118.163 118.163 117.413 0.750 RESID 53 (N): C 178.149 178.149 177.427 0.722 RESID 53 (N): CA 56.040 56.040 56.623 -0.583 RESID 53 (N): CB 36.716 36.716 38.902 -2.186 RESID 53 (N): H 8.595 8.595 8.393 0.202 RESID 54 (T): N 120.183 120.183 118.080 2.103 RESID 54 (T): C 177.093 177.093 176.555 0.538 RESID 54 (T): CA 66.747 66.747 66.854 -0.107 RESID 54 (T): CB 67.605 67.605 68.630 -1.026 RESID 54 (T): H 8.362 8.362 8.060 0.302 RESID 55 (M): N 120.374 120.374 119.307 1.067 RESID 55 (M): C 179.477 179.477 178.875 0.602 RESID 55 (M): CA 59.922 59.922 58.048 1.874 RESID 55 (M): CB 32.091 32.091 31.778 0.313 RESID 55 (M): H 7.905 7.905 7.890 0.015 RESID 56 (L): N 121.034 121.034 119.841 1.193 RESID 56 (L): C 178.977 178.977 179.598 -0.621 RESID 56 (L): CA 57.690 57.690 57.443 0.247 RESID 56 (L): CB 40.223 40.223 41.436 -1.213 RESID 56 (L): H 8.525 8.525 8.039 0.486 RESID 57 (N): N 116.447 116.447 117.751 -1.304 RESID 57 (N): C 177.102 177.102 177.869 -0.767 RESID 57 (N): CA 54.773 54.773 55.954 -1.181 RESID 57 (N): CB 37.490 37.490 38.343 -0.853 RESID 57 (N): H 8.375 8.375 8.605 -0.230 RESID 58 (T): N 111.724 111.724 115.399 -3.675 RESID 58 (T): C 174.958 174.958 175.765 -0.807 RESID 58 (T): CA 63.653 63.653 65.783 -2.130 RESID 58 (T): CB 68.986 68.986 69.289 -0.303 RESID 58 (T): H 7.483 7.483 7.774 -0.290 RESID 59 (V): N 120.153 120.153 115.280 4.873 RESID 59 (V): C 175.994 175.994 176.537 -0.543 RESID 59 (V): CA 62.564 62.564 60.471 2.093 RESID 59 (V): CB 30.523 30.523 30.969 -0.446 RESID 59 (V): H 7.307 7.307 7.594 -0.287 RESID 60 (G): N 113.309 113.309 111.015 2.294 RESID 60 (G): C 174.472 174.472 175.211 -0.739 RESID 60 (G): CA 44.892 44.892 47.279 -2.386 RESID 60 (G): H 8.197 8.197 7.483 0.714 RESID 61 (G): N 108.981 108.981 107.931 1.050 RESID 61 (G): C 173.931 173.931 175.342 -1.411 RESID 61 (G): CA 44.938 44.938 45.851 -0.913 RESID 61 (G): H 8.205 8.205 8.253 -0.048 RESID 62 (H): N 119.423 119.423 123.227 -3.804 RESID 62 (H): CA 55.375 55.375 55.592 -0.217 RESID 62 (H): CB 28.338 28.338 27.878 0.460 RESID 62 (H): H 8.249 8.249 7.602 0.647 RESID 63 (Q): N 120.112 120.112 124.684 -4.572 RESID 63 (Q): C 178.619 178.619 177.097 1.522 RESID 63 (Q): CA 60.016 60.016 59.256 0.760 RESID 63 (Q): CB 27.470 27.470 28.628 -1.158 RESID 63 (Q): H 8.312 8.312 8.037 0.275 RESID 64 (A): N 122.070 122.070 123.701 -1.631 RESID 64 (A): C 180.645 180.645 179.508 1.137 RESID 64 (A): CA 54.363 54.363 54.685 -0.322 RESID 64 (A): CB 16.830 16.830 17.873 -1.043 RESID 64 (A): H 8.646 8.646 8.596 0.050 RESID 65 (A): N 122.101 122.101 121.542 0.559 RESID 65 (A): C 179.165 179.165 179.242 -0.077 RESID 65 (A): CA 54.323 54.323 54.782 -0.459 RESID 65 (A): CB 17.403 17.403 18.242 -0.839 RESID 65 (A): H 7.938 7.938 8.246 -0.308 RESID 66 (M): N 115.922 115.922 118.994 -3.072 RESID 66 (M): C 179.437 179.437 178.083 1.354 RESID 66 (M): CA 56.210 56.210 59.038 -2.828 RESID 66 (M): CB 29.680 29.680 32.597 -2.917 RESID 66 (M): H 8.328 8.328 8.531 -0.203 RESID 67 (Q): N 120.598 120.598 119.614 0.984 RESID 67 (Q): C 178.374 178.374 178.470 -0.096 RESID 67 (Q): CA 58.420 58.420 59.174 -0.754 RESID 67 (Q): CB 26.882 26.882 28.679 -1.797 RESID 67 (Q): H 8.174 8.174 8.169 0.005 RESID 68 (M): N 119.693 119.693 118.304 1.389 RESID 68 (M): C 179.669 179.669 178.989 0.680 RESID 68 (M): CA 58.406 58.406 57.534 0.872 RESID 68 (M): CB 31.717 31.717 32.040 -0.323 RESID 68 (M): H 7.557 7.557 7.745 -0.188 RESID 69 (L): N 123.248 123.248 120.025 3.223 RESID 69 (L): C 178.454 178.454 178.940 -0.486 RESID 69 (L): CA 58.521 58.521 58.035 0.485 RESID 69 (L): CB 40.712 40.712 41.164 -0.452 RESID 69 (L): H 8.287 8.287 8.497 -0.210 RESID 70 (K): N 119.528 119.528 120.428 -0.900 RESID 70 (K): C 178.891 178.891 178.699 0.192 RESID 70 (K): CA 59.369 59.369 60.348 -0.979 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.306 8.306 8.397 -0.091 RESID 71 (E): N 119.059 119.059 117.950 1.109 RESID 71 (E): C 179.464 179.464 179.330 0.134 RESID 71 (E): CA 59.103 59.103 59.385 -0.282 RESID 71 (E): CB 28.395 28.395 29.561 -1.166 RESID 71 (E): H 8.163 8.163 7.965 0.198 RESID 72 (T): N 117.976 117.976 117.112 0.864 RESID 72 (T): C 175.916 175.916 176.302 -0.386 RESID 72 (T): CA 66.907 66.907 67.000 -0.093 RESID 72 (T): CB 68.163 68.163 68.476 -0.313 RESID 72 (T): H 7.794 7.794 7.762 0.032 RESID 73 (I): N 122.293 122.293 121.517 0.776 RESID 73 (I): C 176.844 176.844 177.471 -0.627 RESID 73 (I): CA 65.347 65.347 64.977 0.370 RESID 73 (I): CB 37.020 37.020 37.921 -0.901 RESID 73 (I): H 8.260 8.260 8.533 -0.273 RESID 74 (N): N 116.956 116.956 117.732 -0.776 RESID 74 (N): C 178.642 178.642 177.527 1.115 RESID 74 (N): CA 55.588 55.588 56.531 -0.943 RESID 74 (N): CB 37.023 37.023 38.435 -1.412 RESID 74 (N): H 8.165 8.165 8.513 -0.348 RESID 75 (E): N 122.128 122.128 120.139 1.989 RESID 75 (E): C 179.549 179.549 178.915 0.634 RESID 75 (E): CA 58.896 58.896 59.206 -0.310 RESID 75 (E): CB 28.408 28.408 29.305 -0.896 RESID 75 (E): H 7.915 7.915 7.870 0.045 RESID 76 (E): N 120.857 120.857 119.290 1.567 RESID 76 (E): C 179.419 179.419 178.555 0.864 RESID 76 (E): CA 57.647 57.647 58.368 -0.721 RESID 76 (E): CB 26.078 26.078 28.400 -2.322 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.287 3.031 RESID 77 (A): C 178.886 178.886 179.571 -0.685 RESID 77 (A): CA 54.437 54.437 54.860 -0.423 RESID 77 (A): CB 16.640 16.640 17.976 -1.336 RESID 77 (A): H 8.246 8.246 7.932 0.314 RESID 78 (A): N 119.667 119.667 120.462 -0.795 RESID 78 (A): C 181.374 181.374 179.226 2.148 RESID 78 (A): CA 54.261 54.261 55.041 -0.780 RESID 78 (A): CB 16.777 16.777 18.204 -1.427 RESID 78 (A): H 7.439 7.439 7.685 -0.246 RESID 79 (E): N 121.472 121.472 119.720 1.752 RESID 79 (E): C 178.435 178.435 178.302 0.133 RESID 79 (E): CA 58.099 58.099 58.843 -0.744 RESID 79 (E): CB 28.086 28.086 29.789 -1.703 RESID 79 (E): H 7.696 7.696 7.594 0.102 RESID 80 (W): N 121.572 121.572 121.919 -0.347 RESID 80 (W): C 179.617 179.617 178.122 1.495 RESID 80 (W): CA 61.361 61.361 60.585 0.776 RESID 80 (W): CB 28.839 28.839 29.638 -0.799 RESID 80 (W): H 8.413 8.413 8.689 -0.276 RESID 81 (D): N 120.002 120.002 118.879 1.123 RESID 81 (D): C 178.558 178.558 178.419 0.139 RESID 81 (D): CA 57.136 57.136 56.905 0.231 RESID 81 (D): CB 38.951 38.951 40.431 -1.480 RESID 81 (D): H 8.161 8.161 8.120 0.041 RESID 82 (R): N 121.010 121.010 118.503 2.507 RESID 82 (R): C 178.218 178.218 178.524 -0.306 RESID 82 (R): CA 58.773 58.773 58.604 0.169 RESID 82 (R): CB 29.605 29.605 30.274 -0.669 RESID 82 (R): H 7.766 7.766 7.401 0.365 RESID 83 (L): N 117.107 117.107 117.353 -0.246 RESID 83 (L): C 176.303 176.303 176.794 -0.491 RESID 83 (L): CA 54.728 54.728 56.459 -1.731 RESID 83 (L): CB 41.570 41.570 42.471 -0.901 RESID 83 (L): H 7.525 7.525 7.742 -0.217 RESID 84 (H): N 117.358 117.358 115.466 1.892 RESID 84 (H): CA 52.667 52.667 52.712 -0.045 RESID 84 (H): CB 26.492 26.492 28.719 -2.227 RESID 84 (H): H 7.603 7.603 7.863 -0.260 RESID 85 (P): C 177.121 177.121 176.632 0.489 RESID 85 (P): CA 62.693 62.693 62.493 0.200 RESID 85 (P): CB 30.970 30.970 32.302 -1.332 RESID 86 (V): N 121.059 121.059 123.262 -2.203 RESID 86 (V): C 176.303 176.303 175.521 0.782 RESID 86 (V): CA 61.702 61.702 63.193 -1.491 RESID 86 (V): CB 31.957 31.957 32.292 -0.335 RESID 86 (V): H 8.126 8.126 8.281 -0.155 RESID 87 (H): N 125.415 125.415 125.692 -0.277 RESID 87 (H): CA 55.425 55.425 55.056 0.369 RESID 87 (H): CB 29.192 29.192 30.559 -1.367 RESID 87 (H): H 8.746 8.746 8.499 0.247 RESID 88 (A): N 127.648 127.648 128.633 -0.985 RESID 88 (A): C 177.480 177.480 177.860 -0.380 RESID 88 (A): CA 51.855 51.855 52.592 -0.737 RESID 88 (A): CB 18.400 18.400 19.551 -1.151 RESID 88 (A): H 8.377 8.377 8.417 -0.040 RESID 89 (G): N 109.302 109.302 108.672 0.630 RESID 89 (G): C 171.236 171.236 173.006 -1.770 RESID 89 (G): CA 43.948 43.948 44.298 -0.350 RESID 89 (G): H 7.929 7.929 8.152 -0.223 RESID 90 (P): C 176.953 176.953 175.985 0.968 RESID 90 (P): CA 62.511 62.511 62.418 0.093 RESID 90 (P): CB 31.228 31.228 32.307 -1.079 RESID 91 (I): N 122.181 122.181 122.095 0.086 RESID 91 (I): C 175.776 175.776 176.108 -0.332 RESID 91 (I): CA 59.711 59.711 59.750 -0.039 RESID 91 (I): CB 37.679 37.679 37.873 -0.195 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.555 0.191 RESID 92 (A): C 175.049 175.049 176.950 -1.901 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.512 -1.453 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.174 0.991 RESID 93 (P): CA 63.580 63.580 64.476 -0.896 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.699 8.576 RESID 94 (G): C 174.269 174.269 173.917 0.352 RESID 94 (G): CA 44.895 44.895 44.947 -0.051 RESID 94 (G): H 8.610 8.610 8.149 0.461 RESID 95 (Q): N 120.052 120.052 118.504 1.548 RESID 95 (Q): C 175.195 175.195 175.153 0.042 RESID 95 (Q): CA 54.175 54.175 54.206 -0.031 RESID 95 (Q): CB 28.925 28.925 31.219 -2.294 RESID 95 (Q): H 7.785 7.785 7.897 -0.112 RESID 96 (M): N 121.572 121.572 120.329 1.243 RESID 96 (M): C 176.072 176.072 175.388 0.684 RESID 96 (M): CA 54.297 54.297 54.015 0.282 RESID 96 (M): CB 33.491 33.491 34.848 -1.357 RESID 96 (M): H 8.414 8.414 8.395 0.019 RESID 97 (R): N 123.907 123.907 125.741 -1.834 RESID 97 (R): C 174.875 174.875 175.700 -0.825 RESID 97 (R): CA 54.851 54.851 56.369 -1.518 RESID 97 (R): CB 29.102 29.102 30.640 -1.538 RESID 97 (R): H 8.664 8.664 8.477 0.187 RESID 98 (E): N 123.482 123.482 123.752 -0.270 RESID 98 (E): C 174.698 174.698 175.815 -1.117 RESID 98 (E): CA 53.830 53.830 55.225 -1.395 RESID 98 (E): CB 28.870 28.870 29.814 -0.944 RESID 98 (E): H 8.642 8.642 8.824 -0.182 RESID 99 (P): C 177.311 177.311 176.092 1.219 RESID 99 (P): CA 62.255 62.255 61.989 0.266 RESID 100 (R): N 122.208 122.208 121.436 0.772 RESID 100 (R): C 178.541 178.541 178.288 0.253 RESID 100 (R): CA 52.801 52.801 54.897 -2.096 RESID 100 (R): CB 29.642 29.642 32.653 -3.011 RESID 100 (R): H 9.697 9.697 8.554 1.143 RESID 101 (G): N 117.170 117.170 108.722 8.448 RESID 101 (G): C 176.082 176.082 176.050 0.032 RESID 101 (G): CA 48.020 48.020 47.517 0.504 RESID 101 (G): H 11.573 11.573 9.271 2.301 RESID 102 (S): N 115.094 115.094 115.584 -0.490 RESID 102 (S): C 176.937 176.937 175.910 1.027 RESID 102 (S): CA 60.434 60.434 61.263 -0.829 RESID 102 (S): CB 61.273 61.273 62.202 -0.929 RESID 102 (S): H 9.196 9.196 8.418 0.778 RESID 103 (D): N 123.328 123.328 123.747 -0.419 RESID 103 (D): C 179.792 179.792 178.106 1.686 RESID 103 (D): CA 56.436 56.436 57.105 -0.668 RESID 103 (D): CB 40.620 40.620 40.387 0.233 RESID 103 (D): H 7.310 7.310 7.342 -0.032 RESID 104 (I): N 126.102 126.102 119.013 7.089 RESID 104 (I): C 172.720 172.720 176.510 -3.790 RESID 104 (I): CA 65.307 65.307 64.000 1.307 RESID 104 (I): CB 35.733 35.733 37.435 -1.702 RESID 104 (I): H 7.372 7.372 7.446 -0.074 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.624 -1.524 RESID 105 (A): CB 17.583 17.583 19.128 -1.545 RESID 105 (A): H 6.904 6.904 7.545 -0.641 RESID 106 (G): N 102.538 102.538 106.753 -4.215 RESID 106 (G): C 173.806 173.806 175.459 -1.653 RESID 106 (G): CA 44.927 44.927 45.836 -0.909 RESID 106 (G): H 6.898 6.898 7.342 -0.444 RESID 107 (T): N 113.544 113.544 115.407 -1.863 RESID 107 (T): C 177.016 177.016 175.824 1.192 RESID 107 (T): CA 63.516 63.516 65.191 -1.675 RESID 107 (T): CB 68.163 68.163 68.885 -0.722 RESID 107 (T): H 8.163 8.163 7.836 0.327 RESID 108 (T): N 106.573 106.573 111.856 -5.283 RESID 108 (T): C 173.268 173.268 174.094 -0.826 RESID 108 (T): CA 60.605 60.605 61.592 -0.987 RESID 108 (T): CB 68.841 68.841 69.850 -1.009 RESID 108 (T): H 7.075 7.075 7.625 -0.550 RESID 109 (S): N 112.536 112.536 117.155 -4.619 RESID 109 (S): C 174.094 174.094 173.485 0.609 RESID 109 (S): CA 53.701 53.701 56.743 -3.042 RESID 109 (S): CB 65.895 65.895 65.116 0.779 RESID 109 (S): H 7.060 7.060 7.792 -0.732 RESID 110 (T): N 113.004 113.004 114.710 -1.706 RESID 110 (T): C 175.876 175.876 175.526 0.350 RESID 110 (T): CA 59.162 59.162 60.635 -1.473 RESID 110 (T): CB 70.769 70.769 70.234 0.535 RESID 110 (T): H 8.787 8.787 8.498 0.289 RESID 111 (L): N 122.967 122.967 123.110 -0.143 RESID 111 (L): C 178.174 178.174 178.237 -0.063 RESID 111 (L): CA 56.860 56.860 57.933 -1.073 RESID 111 (L): CB 39.984 39.984 41.196 -1.212 RESID 111 (L): H 8.741 8.741 8.529 0.212 RESID 112 (Q): N 116.024 116.024 116.615 -0.591 RESID 112 (Q): C 179.694 179.694 178.788 0.906 RESID 112 (Q): CA 59.104 59.104 59.153 -0.049 RESID 112 (Q): CB 26.831 26.831 27.732 -0.901 RESID 112 (Q): H 8.081 8.081 8.713 -0.632 RESID 113 (E): N 121.141 121.141 119.687 1.454 RESID 113 (E): C 177.759 177.759 179.031 -1.272 RESID 113 (E): CA 58.358 58.358 59.310 -0.952 RESID 113 (E): CB 28.283 28.283 29.044 -0.760 RESID 113 (E): H 7.593 7.593 7.663 -0.070 RESID 114 (Q): N 118.198 118.198 119.388 -1.190 RESID 114 (Q): C 178.242 178.242 178.647 -0.405 RESID 114 (Q): CA 59.583 59.583 59.474 0.109 RESID 114 (Q): CB 26.944 26.944 28.946 -2.002 RESID 114 (Q): H 7.933 7.933 8.165 -0.232 RESID 115 (I): N 118.448 118.448 120.044 -1.596 RESID 115 (I): C 179.560 179.560 178.165 1.395 RESID 115 (I): CA 65.155 65.155 64.957 0.198 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.646 -0.078 RESID 116 (G): N 111.302 111.302 108.234 3.068 RESID 116 (G): C 176.050 176.050 175.594 0.456 RESID 116 (G): CA 46.771 46.771 46.821 -0.050 RESID 116 (G): H 8.091 8.091 8.122 -0.031 RESID 117 (W): N 121.876 121.876 121.097 0.779 RESID 117 (W): C 178.942 178.942 178.199 0.743 RESID 117 (W): CA 61.621 61.621 58.802 2.819 RESID 117 (W): CB 26.857 26.857 29.490 -2.633 RESID 117 (W): H 8.199 8.199 7.830 0.369 RESID 118 (M): N 116.528 116.528 117.819 -1.291 RESID 118 (M): C 177.384 177.384 177.520 -0.136 RESID 118 (M): CA 59.275 59.275 57.812 1.463 RESID 118 (M): CB 33.959 33.959 32.522 1.437 RESID 118 (M): H 8.442 8.442 8.287 0.155 RESID 119 (T): N 105.036 105.036 111.842 -6.806 RESID 119 (T): C 173.698 173.698 174.378 -0.680 RESID 119 (T): CA 60.667 60.667 61.718 -1.051 RESID 119 (T): CB 69.513 69.513 69.466 0.047 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 121.466 2.362 RESID 120 (H): CA 56.865 56.865 56.944 -0.079 RESID 120 (H): CB 28.064 28.064 31.065 -3.001 RESID 120 (H): H 7.160 7.160 7.723 -0.563 RESID 121 (N): N 119.862 119.862 120.528 -0.666 RESID 121 (N): C 172.676 172.676 173.940 -1.264 RESID 121 (N): CA 48.832 48.832 51.233 -2.401 RESID 121 (N): CB 39.097 39.097 38.469 0.628 RESID 121 (N): H 7.310 7.310 7.738 -0.428 RESID 123 (P): C 177.534 177.534 176.315 1.219 RESID 123 (P): CA 63.741 63.741 63.258 0.483 RESID 123 (P): CB 31.775 31.775 32.226 -0.451 RESID 124 (I): N 122.925 122.925 122.241 0.684 RESID 124 (I): C 176.283 176.283 174.729 1.554 RESID 124 (I): CA 58.730 58.730 58.171 0.559 RESID 124 (I): CB 37.233 37.233 38.370 -1.137 RESID 124 (I): H 8.174 8.174 8.562 -0.388 RESID 125 (P): C 176.868 176.868 177.478 -0.610 RESID 125 (P): CA 62.385 62.385 61.958 0.427 RESID 125 (P): CB 27.782 27.782 29.823 -2.041 RESID 126 (V): N 116.272 116.272 118.872 -2.600 RESID 126 (V): C 176.584 176.584 177.104 -0.520 RESID 126 (V): CA 65.369 65.369 65.944 -0.575 RESID 126 (V): CB 29.835 29.835 30.802 -0.967 RESID 126 (V): H 8.968 8.968 8.125 0.843 RESID 127 (G): N 106.453 106.453 108.242 -1.789 RESID 127 (G): C 174.703 174.703 175.617 -0.914 RESID 127 (G): CA 46.759 46.759 47.301 -0.542 RESID 127 (G): H 7.649 7.649 8.384 -0.735 RESID 128 (E): N 121.659 121.659 121.878 -0.219 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 59.179 -1.376 RESID 128 (E): CB 28.427 28.427 29.407 -0.980 RESID 128 (E): H 7.491 7.491 7.464 0.027 RESID 129 (I): N 121.519 121.519 119.943 1.576 RESID 129 (I): C 176.160 176.160 177.520 -1.360 RESID 129 (I): CA 64.796 64.796 63.295 1.501 RESID 129 (I): CB 37.048 37.048 36.449 0.599 RESID 129 (I): H 7.994 7.994 8.044 -0.050 RESID 130 (Y): N 117.160 117.160 120.080 -2.920 RESID 130 (Y): C 178.253 178.253 177.343 0.910 RESID 130 (Y): CA 55.169 55.169 60.265 -5.096 RESID 130 (Y): CB 35.832 35.832 37.784 -1.952 RESID 130 (Y): H 7.161 7.161 7.695 -0.534 RESID 131 (K): N 116.788 116.788 119.274 -2.486 RESID 131 (K): C 177.725 177.725 178.899 -1.174 RESID 131 (K): CA 59.987 59.987 59.737 0.250 RESID 131 (K): CB 31.065 31.065 32.130 -1.065 RESID 131 (K): H 7.892 7.892 7.784 0.108 RESID 132 (R): N 118.026 118.026 118.805 -0.779 RESID 132 (R): C 179.174 179.174 178.973 0.201 RESID 132 (R): CA 59.443 59.443 59.377 0.066 RESID 132 (R): CB 28.352 28.352 29.678 -1.326 RESID 132 (R): H 7.443 7.443 7.833 -0.390 RESID 133 (W): N 122.221 122.221 119.533 2.688 RESID 133 (W): C 178.412 178.412 178.944 -0.532 RESID 133 (W): CA 57.964 57.964 58.981 -1.018 RESID 133 (W): CB 28.473 28.473 28.300 0.173 RESID 133 (W): H 7.838 7.838 7.588 0.250 RESID 134 (I): N 119.651 119.651 120.019 -0.368 RESID 134 (I): C 178.206 178.206 178.278 -0.072 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.476 -0.577 RESID 134 (I): H 8.356 8.356 7.918 0.438 RESID 135 (I): N 121.563 121.563 120.222 1.341 RESID 135 (I): C 178.458 178.458 178.068 0.390 RESID 135 (I): CA 65.746 65.746 65.542 0.204 RESID 135 (I): CB 36.587 36.587 37.654 -1.067 RESID 135 (I): H 8.721 8.721 8.109 0.612 RESID 136 (L): N 122.910 122.910 120.268 2.642 RESID 136 (L): C 180.667 180.667 179.265 1.402 RESID 136 (L): CA 58.362 58.362 58.777 -0.415 RESID 136 (L): CB 40.278 40.278 41.138 -0.860 RESID 136 (L): H 8.195 8.195 8.262 -0.067 RESID 137 (G): N 108.300 108.300 107.313 0.987 RESID 137 (G): C 175.559 175.559 176.278 -0.719 RESID 137 (G): CA 47.114 47.114 47.097 0.017 RESID 137 (G): H 8.104 8.104 8.083 0.021 RESID 138 (L): N 123.101 123.101 123.381 -0.280 RESID 138 (L): C 178.850 178.850 178.446 0.404 RESID 138 (L): CA 57.568 57.568 57.019 0.549 RESID 138 (L): CB 40.986 40.986 40.939 0.047 RESID 138 (L): H 9.333 9.333 8.279 1.054 RESID 139 (N): N 117.852 117.852 117.985 -0.133 RESID 139 (N): C 177.742 177.742 177.635 0.107 RESID 139 (N): CA 56.533 56.533 56.446 0.087 RESID 139 (N): CB 38.540 38.540 38.182 0.358 RESID 139 (N): H 8.600 8.600 8.328 0.273 RESID 140 (K): N 119.693 119.693 120.553 -0.860 RESID 140 (K): C 178.941 178.941 179.130 -0.189 RESID 140 (K): CA 59.532 59.532 59.404 0.128 RESID 140 (K): CB 31.590 31.590 32.384 -0.794 RESID 140 (K): H 7.498 7.498 7.546 -0.048 RESID 141 (I): N 120.496 120.496 119.714 0.782 RESID 141 (I): C 178.242 178.242 177.859 0.383 RESID 141 (I): CA 64.715 64.715 65.336 -0.621 RESID 141 (I): CB 37.361 37.361 38.091 -0.730 RESID 141 (I): H 7.830 7.830 7.897 -0.068 RESID 142 (V): N 118.907 118.907 119.385 -0.478 RESID 142 (V): C 178.837 178.837 177.845 0.992 RESID 142 (V): CA 65.073 65.073 65.740 -0.667 RESID 142 (V): CB 30.815 30.815 31.472 -0.657 RESID 142 (V): H 8.405 8.405 8.208 0.197 RESID 143 (R): N 118.053 118.053 119.701 -1.648 RESID 143 (R): C 177.905 177.905 177.671 0.234 RESID 143 (R): CA 57.985 57.985 58.297 -0.312 RESID 143 (R): CB 29.022 29.022 30.055 -1.033 RESID 143 (R): H 7.497 7.497 8.060 -0.563 RESID 144 (M): N 117.938 117.938 117.088 0.850 RESID 144 (M): C 177.038 177.038 177.797 -0.759 RESID 144 (M): CA 57.002 57.002 56.126 0.876 RESID 144 (M): CB 31.937 31.937 33.135 -1.198 RESID 144 (M): H 7.794 7.794 7.695 0.099 RESID 145 (Y): N 117.996 117.996 121.396 -3.400 RESID 145 (Y): C 175.823 175.823 175.346 0.477 RESID 145 (Y): CA 58.392 58.392 59.402 -1.010 RESID 145 (Y): CB 38.055 38.055 36.073 1.982 RESID 145 (Y): H 7.957 7.957 8.081 -0.124 RESID 146 (S): N 117.703 117.703 113.733 3.970 RESID 146 (S): CA 55.843 55.843 56.493 -0.650 RESID 146 (S): CB 62.819 62.819 63.241 -0.422 RESID 146 (S): H 7.816 7.816 8.665 -0.849 RESID 147 (P): C 177.307 177.307 175.995 1.312 RESID 147 (P): CA 62.982 62.982 63.988 -1.006 RESID 147 (P): CB 31.105 31.105 32.309 -1.204 RESID 148 (T): N 114.189 114.189 109.424 4.765 RESID 148 (T): C 174.384 174.384 174.437 -0.053 RESID 148 (T): CA 61.754 61.754 61.336 0.418 RESID 148 (T): CB 69.126 69.126 71.072 -1.946 RESID 148 (T): H 8.243 8.243 7.478 0.765 RESID 149 (S): N 118.039 118.039 122.662 -4.623 RESID 149 (S): C 176.049 176.049 175.664 0.385 RESID 149 (S): CA 57.084 57.084 58.990 -1.907 RESID 149 (S): CB 63.773 63.773 63.326 0.447 RESID 149 (S): H 8.209 8.209 9.053 -0.844 RESID 150 (I): N 123.218 123.218 123.727 -0.509 RESID 150 (I): C 175.838 175.838 176.612 -0.774 RESID 150 (I): CA 61.409 61.409 62.655 -1.246 RESID 150 (I): CB 37.304 37.304 37.871 -0.567 RESID 150 (I): H 8.462 8.462 7.603 0.859 RESID 151 (L): N 120.025 120.025 119.711 0.314 RESID 151 (L): C 177.716 177.716 177.898 -0.182 RESID 151 (L): CA 56.064 56.064 57.060 -0.996 RESID 151 (L): CB 40.557 40.557 41.812 -1.255 RESID 151 (L): H 7.571 7.571 7.899 -0.328 RESID 152 (D): N 116.908 116.908 116.890 0.018 RESID 152 (D): C 175.895 175.895 175.762 0.133 RESID 152 (D): CA 53.746 53.746 53.541 0.205 RESID 152 (D): CB 41.286 41.286 41.346 -0.060 RESID 152 (D): H 7.630 7.630 7.796 -0.166 RESID 153 (I): N 122.319 122.319 123.306 -0.987 RESID 153 (I): C 173.853 173.853 174.801 -0.948 RESID 153 (I): CA 59.638 59.638 61.047 -1.409 RESID 153 (I): CB 34.747 34.747 36.430 -1.683 RESID 153 (I): H 7.403 7.403 7.435 -0.032 RESID 154 (R): N 124.387 124.387 126.621 -2.234 RESID 154 (R): C 175.827 175.827 175.129 0.698 RESID 154 (R): CA 53.765 53.765 53.794 -0.029 RESID 154 (R): CB 31.680 31.680 32.695 -1.015 RESID 154 (R): H 8.139 8.139 7.847 0.292 RESID 155 (Q): N 127.249 127.249 125.559 1.690 RESID 155 (Q): C 177.138 177.138 176.260 0.878 RESID 155 (Q): CA 55.402 55.402 56.199 -0.797 RESID 155 (Q): CB 26.369 26.369 29.036 -2.667 RESID 155 (Q): H 7.672 7.672 7.682 -0.010 RESID 156 (G): N 116.938 116.938 113.580 3.358 RESID 156 (G): C 173.487 173.487 174.876 -1.389 RESID 156 (G): CA 44.636 44.636 43.380 1.256 RESID 156 (G): H 9.758 9.758 8.945 0.813 RESID 157 (P): C 177.032 177.032 176.917 0.115 RESID 157 (P): CA 65.230 65.230 64.661 0.569 RESID 157 (P): CB 29.734 29.734 31.949 -2.215 RESID 158 (K): N 115.461 115.461 115.433 0.028 RESID 158 (K): C 175.647 175.647 175.786 -0.139 RESID 158 (K): CA 53.583 53.583 54.803 -1.220 RESID 158 (K): CB 31.253 31.253 32.396 -1.143 RESID 158 (K): H 8.450 8.450 8.141 0.309 RESID 159 (E): N 126.095 126.095 122.759 3.336 RESID 159 (E): C 174.613 174.613 174.772 -0.159 RESID 159 (E): CA 53.043 53.043 53.573 -0.530 RESID 159 (E): CB 30.960 30.960 30.269 0.691 RESID 159 (E): H 6.953 6.953 7.576 -0.623 RESID 160 (P): C 177.565 177.565 176.974 0.591 RESID 160 (P): CA 62.981 62.981 63.212 -0.231 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.474 3.813 RESID 161 (F): C 176.802 176.802 177.106 -0.304 RESID 161 (F): CA 62.535 62.535 61.785 0.750 RESID 161 (F): CB 38.448 38.448 39.796 -1.348 RESID 161 (F): H 9.394 9.394 9.109 0.285 RESID 162 (R): N 116.012 116.012 117.101 -1.089 RESID 162 (R): C 177.306 177.306 177.335 -0.029 RESID 162 (R): CA 59.309 59.309 59.029 0.280 RESID 162 (R): CB 28.973 28.973 29.027 -0.054 RESID 162 (R): H 8.971 8.971 8.310 0.661 RESID 163 (D): N 119.311 119.311 120.601 -1.290 RESID 163 (D): C 178.200 178.200 177.590 0.610 RESID 163 (D): CA 56.674 56.674 56.653 0.021 RESID 163 (D): CB 39.404 39.404 40.886 -1.482 RESID 163 (D): H 6.904 6.904 7.748 -0.844 RESID 164 (Y): N 124.751 124.751 121.829 2.922 RESID 164 (Y): C 175.827 175.827 177.628 -1.801 RESID 164 (Y): CA 59.022 59.022 60.907 -1.885 RESID 164 (Y): CB 37.334 37.334 38.229 -0.895 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.958 1.493 RESID 165 (V): C 177.809 177.809 177.872 -0.063 RESID 165 (V): CA 65.890 65.890 66.821 -0.931 RESID 165 (V): CB 30.516 30.516 31.056 -0.540 RESID 165 (V): H 8.199 8.199 8.023 0.176 RESID 166 (D): N 117.911 117.911 119.653 -1.742 RESID 166 (D): C 178.810 178.810 178.741 0.069 RESID 166 (D): CA 57.211 57.211 57.380 -0.169 RESID 166 (D): CB 40.419 40.419 40.111 0.308 RESID 166 (D): H 7.436 7.436 7.789 -0.353 RESID 167 (R): N 119.417 119.417 120.344 -0.927 RESID 167 (R): C 178.956 178.956 178.264 0.692 RESID 167 (R): CA 59.500 59.500 58.591 0.909 RESID 167 (R): CB 29.748 29.748 29.684 0.064 RESID 167 (R): H 7.846 7.846 7.975 -0.129 RESID 168 (F): N 124.802 124.802 120.519 4.283 RESID 168 (F): C 177.173 177.173 177.004 0.169 RESID 168 (F): CA 61.738 61.738 62.171 -0.433 RESID 168 (F): CB 38.397 38.397 38.775 -0.378 RESID 168 (F): H 8.937 8.937 8.506 0.431 RESID 169 (Y): N 116.773 116.773 120.165 -3.392 RESID 169 (Y): C 178.933 178.933 177.511 1.422 RESID 169 (Y): CA 62.795 62.795 62.135 0.660 RESID 169 (Y): CB 36.463 36.463 38.525 -2.062 RESID 169 (Y): H 8.588 8.588 8.829 -0.241 RESID 170 (K): N 121.137 121.137 119.532 1.605 RESID 170 (K): C 179.460 179.460 179.002 0.458 RESID 170 (K): CA 59.469 59.469 60.019 -0.550 RESID 170 (K): CB 31.416 31.416 32.313 -0.897 RESID 170 (K): H 8.188 8.188 8.405 -0.217 RESID 171 (T): N 117.164 117.164 116.828 0.336 RESID 171 (T): C 175.757 175.757 176.352 -0.595 RESID 171 (T): CA 65.985 65.985 66.154 -0.169 RESID 171 (T): CB 67.866 67.866 68.805 -0.939 RESID 171 (T): H 7.593 7.593 7.880 -0.287 RESID 172 (L): N 122.652 122.652 122.076 0.576 RESID 172 (L): C 178.272 178.272 178.229 0.043 RESID 172 (L): CA 57.093 57.093 57.654 -0.561 RESID 172 (L): CB 41.061 41.061 41.618 -0.557 RESID 172 (L): H 7.822 7.822 8.026 -0.204 RESID 173 (R): N 116.836 116.836 119.019 -2.183 RESID 173 (R): C 177.861 177.861 177.912 -0.051 RESID 173 (R): CA 57.454 57.454 57.925 -0.471 RESID 173 (R): CB 28.836 28.836 29.507 -0.671 RESID 173 (R): H 7.868 7.868 7.938 -0.070 RESID 174 (A): N 122.072 122.072 120.174 1.898 RESID 174 (A): C 178.754 178.754 177.280 1.474 RESID 174 (A): CA 53.140 53.140 52.210 0.930 RESID 174 (A): CB 17.696 17.696 18.961 -1.265 RESID 174 (A): H 7.502 7.502 7.361 0.141 RESID 175 (E): N 118.608 118.608 119.503 -0.895 RESID 175 (E): CA 56.862 56.862 55.486 1.376 RESID 175 (E): CB 29.061 29.061 30.470 -1.409 RESID 175 (E): H 7.891 7.891 7.392 0.499 RESID 176 (Q): C 176.010 176.010 174.368 1.642 RESID 176 (Q): CA 55.871 55.871 54.808 1.063 RESID 176 (Q): CB 27.612 27.612 27.091 0.520 RESID 177 (A): N 123.211 123.211 125.438 -2.227 RESID 177 (A): C 177.935 177.935 176.076 1.859 RESID 177 (A): CA 52.492 52.492 51.079 1.413 RESID 177 (A): CB 18.267 18.267 20.957 -2.690 RESID 177 (A): H 7.910 7.910 7.746 0.164 RESID 178 (S): N 114.405 114.405 114.744 -0.339 RESID 178 (S): C 174.829 174.829 176.167 -1.338 RESID 178 (S): CA 57.818 57.818 57.558 0.260 RESID 178 (S): CB 63.324 63.324 64.063 -0.739 RESID 178 (S): H 8.050 8.050 8.159 -0.109 RESID 179 (Q): N 121.601 121.601 122.829 -1.228 RESID 179 (Q): CA 56.477 56.477 58.701 -2.224 RESID 179 (Q): CB 28.612 28.612 28.559 0.053 RESID 179 (Q): H 8.387 8.387 8.833 -0.446 RESID 182 (K): C 177.038 177.038 178.877 -1.839 RESID 183 (N): N 119.440 119.440 119.013 0.427 RESID 183 (N): C 175.535 175.535 177.392 -1.857 RESID 183 (N): CA 53.510 53.510 56.723 -3.213 RESID 183 (N): CB 38.063 38.063 38.246 -0.183 RESID 183 (N): H 8.361 8.361 8.362 -0.001 RESID 184 (A): N 123.874 123.874 122.558 1.316 RESID 184 (A): C 178.395 178.395 179.253 -0.858 RESID 184 (A): CA 53.252 53.252 54.844 -1.592 RESID 184 (A): CB 18.013 18.013 18.315 -0.302 RESID 184 (A): H 8.113 8.113 7.669 0.444 RESID 185 (A): N 122.374 122.374 121.325 1.049 RESID 185 (A): C 179.011 179.011 179.398 -0.387 RESID 185 (A): CA 52.991 52.991 55.397 -2.406 RESID 185 (A): CB 17.509 17.509 18.432 -0.923 RESID 185 (A): H 8.228 8.228 7.912 0.316 RESID 186 (T): N 114.868 114.868 113.419 1.449 RESID 186 (T): C 175.524 175.524 176.323 -0.799 RESID 186 (T): CA 64.805 64.805 67.018 -2.213 RESID 186 (T): CB 68.599 68.599 69.015 -0.416 RESID 186 (T): H 8.065 8.065 8.001 0.064 RESID 187 (E): N 120.429 120.429 118.208 2.221 RESID 187 (E): C 177.966 177.966 177.564 0.402 RESID 187 (E): CA 59.121 59.121 58.688 0.433 RESID 187 (E): CB 28.388 28.388 29.893 -1.505 RESID 187 (E): H 8.501 8.501 8.226 0.275 RESID 188 (T): N 113.138 113.138 113.043 0.095 RESID 188 (T): C 176.432 176.432 175.628 0.804 RESID 188 (T): CA 64.518 64.518 63.421 1.097 RESID 188 (T): CB 68.412 68.412 70.346 -1.934 RESID 188 (T): H 7.655 7.655 8.062 -0.407 RESID 189 (L): N 123.675 123.675 124.657 -0.982 RESID 189 (L): C 177.464 177.464 179.093 -1.629 RESID 189 (L): CA 57.020 57.020 58.161 -1.141 RESID 189 (L): CB 41.061 41.061 41.192 -0.131 RESID 189 (L): H 7.774 7.774 8.001 -0.227 RESID 190 (L): N 119.986 119.986 120.870 -0.884 RESID 190 (L): C 180.380 180.380 178.022 2.358 RESID 190 (L): CA 57.020 57.020 57.812 -0.792 RESID 190 (L): CB 40.622 40.622 41.182 -0.560 RESID 190 (L): H 7.555 7.555 7.722 -0.167 RESID 191 (V): N 117.204 117.204 115.541 1.663 RESID 191 (V): C 177.419 177.419 178.715 -1.296 RESID 191 (V): CA 65.633 65.633 65.962 -0.329 RESID 191 (V): CB 30.956 30.956 31.732 -0.776 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 119.664 -2.254 RESID 192 (Q): C 177.688 177.688 177.141 0.547 RESID 192 (Q): CA 58.390 58.390 59.044 -0.654 RESID 192 (Q): CB 27.993 27.993 28.934 -0.941 RESID 192 (Q): H 7.833 7.833 8.438 -0.605 RESID 193 (N): N 115.828 115.828 115.163 0.665 RESID 193 (N): C 174.885 174.885 173.972 0.913 RESID 193 (N): CA 52.412 52.412 52.984 -0.572 RESID 193 (N): CB 37.762 37.762 39.346 -1.584 RESID 193 (N): H 7.754 7.754 8.388 -0.634 RESID 194 (A): N 124.973 124.973 122.724 2.249 RESID 194 (A): C 175.707 175.707 176.128 -0.421 RESID 194 (A): CA 51.299 51.299 51.999 -0.700 RESID 194 (A): CB 17.899 17.899 19.653 -1.754 RESID 194 (A): H 7.223 7.223 7.536 -0.313 RESID 195 (N): N 119.681 119.681 117.769 1.912 RESID 195 (N): C 172.979 172.979 175.299 -2.320 RESID 195 (N): CA 50.977 50.977 51.727 -0.750 RESID 195 (N): CB 34.826 34.826 37.267 -2.441 RESID 195 (N): H 8.998 8.998 8.259 0.739 RESID 196 (P): C 178.957 178.957 178.121 0.836 RESID 196 (P): CA 66.313 66.313 66.256 0.057 RESID 196 (P): CB 31.188 31.188 31.773 -0.585 RESID 197 (D): N 115.972 115.972 116.921 -0.949 RESID 197 (D): C 179.114 179.114 178.627 0.487 RESID 197 (D): CA 56.882 56.882 56.564 0.318 RESID 197 (D): CB 40.323 40.323 40.353 -0.030 RESID 197 (D): H 7.626 7.626 8.617 -0.991 RESID 198 (C): N 116.920 116.920 119.879 -2.959 RESID 198 (C): C 176.548 176.548 176.081 0.467 RESID 198 (C): CA 63.112 63.112 61.743 1.369 RESID 198 (C): CB 27.065 27.065 28.299 -1.234 RESID 198 (C): H 8.484 8.484 9.157 -0.673 RESID 199 (K): N 122.047 122.047 120.839 1.208 RESID 199 (K): C 178.115 178.115 178.453 -0.338 RESID 199 (K): CA 60.964 60.964 60.071 0.893 RESID 199 (K): CB 31.374 31.374 32.312 -0.938 RESID 199 (K): H 9.403 9.403 8.548 0.855 RESID 200 (T): N 113.368 113.368 112.705 0.663 RESID 200 (T): C 176.421 176.421 176.548 -0.127 RESID 200 (T): CA 66.219 66.219 65.774 0.445 RESID 200 (T): CB 68.305 68.305 68.424 -0.118 RESID 200 (T): H 7.513 7.513 7.705 -0.192 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.061 -0.344 RESID 202 (L): N 119.172 119.172 120.382 -1.210 RESID 202 (L): C 180.658 180.658 178.950 1.708 RESID 202 (L): CA 57.088 57.088 57.711 -0.623 RESID 202 (L): CB 40.987 40.987 41.437 -0.450 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.590 0.774 RESID 203 (K): C 178.347 178.347 177.099 1.248 RESID 203 (K): CA 58.297 58.297 57.953 0.344 RESID 203 (K): CB 30.704 30.704 32.542 -1.839 RESID 203 (K): H 8.407 8.407 8.471 -0.064 RESID 204 (A): N 120.509 120.509 121.314 -0.805 RESID 204 (A): C 178.811 178.811 177.567 1.244 RESID 204 (A): CA 52.929 52.929 51.726 1.203 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.397 -0.321 RESID 205 (L): N 118.566 118.566 120.931 -2.365 RESID 205 (L): C 178.468 178.468 177.601 0.867 RESID 205 (L): CA 55.890 55.890 54.781 1.109 RESID 205 (L): CB 41.396 41.396 43.089 -1.693 RESID 205 (L): H 7.325 7.325 7.195 0.130 RESID 206 (G): N 104.977 104.977 107.975 -2.998 RESID 206 (G): C 171.732 171.732 174.770 -3.038 RESID 206 (G): CA 43.912 43.912 44.474 -0.562 RESID 206 (G): H 7.392 7.392 8.374 -0.982 RESID 207 (P): C 178.103 178.103 177.603 0.500 RESID 207 (P): CA 63.017 63.017 63.916 -0.900 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 109.990 109.990 106.990 3.000 RESID 208 (G): C 174.548 174.548 173.570 0.978 RESID 208 (G): CA 44.911 44.911 44.442 0.469 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 125.363 -1.692 RESID 209 (A): C 177.737 177.737 177.386 0.351 RESID 209 (A): CA 52.003 52.003 52.046 -0.043 RESID 209 (A): CB 18.649 18.649 19.477 -0.828 RESID 209 (A): H 7.060 7.060 7.862 -0.802 RESID 210 (T): N 113.573 113.573 114.358 -0.785 RESID 210 (T): C 175.876 175.876 175.827 0.049 RESID 210 (T): CA 59.969 59.969 61.398 -1.429 RESID 210 (T): CB 70.921 70.921 70.316 0.605 RESID 210 (T): H 8.509 8.509 8.083 0.426 RESID 211 (L): N 122.818 122.818 124.687 -1.869 RESID 211 (L): C 179.156 179.156 178.581 0.575 RESID 211 (L): CA 57.717 57.717 58.464 -0.747 RESID 211 (L): CB 40.094 40.094 41.732 -1.638 RESID 211 (L): H 8.808 8.808 8.715 0.093 RESID 212 (E): N 117.954 117.954 118.769 -0.815 RESID 212 (E): C 179.562 179.562 178.723 0.839 RESID 212 (E): CA 59.912 59.912 59.849 0.063 RESID 212 (E): CB 28.175 28.175 29.321 -1.146 RESID 212 (E): H 8.486 8.486 8.829 -0.343 RESID 213 (E): N 120.923 120.923 119.284 1.639 RESID 213 (E): C 180.145 180.145 179.133 1.012 RESID 213 (E): CA 59.008 59.008 59.285 -0.277 RESID 213 (E): CB 28.702 28.702 29.610 -0.908 RESID 213 (E): H 7.686 7.686 7.586 0.100 RESID 214 (M): N 120.367 120.367 119.078 1.289 RESID 214 (M): C 177.479 177.479 178.388 -0.909 RESID 214 (M): CA 59.799 59.799 59.770 0.029 RESID 214 (M): CB 32.189 32.189 32.672 -0.483 RESID 214 (M): H 8.438 8.438 8.431 0.007 RESID 215 (M): N 117.265 117.265 119.290 -2.025 RESID 215 (M): C 179.727 179.727 178.123 1.604 RESID 215 (M): CA 58.940 58.940 58.742 0.198 RESID 215 (M): CB 31.807 31.807 32.056 -0.249 RESID 215 (M): H 8.680 8.680 8.422 0.258 RESID 216 (T): N 117.065 117.065 115.470 1.595 RESID 216 (T): C 176.723 176.723 177.200 -0.477 RESID 216 (T): CA 66.075 66.075 66.564 -0.489 RESID 216 (T): CB 68.120 68.120 68.409 -0.289 RESID 216 (T): H 8.238 8.238 7.968 0.270 RESID 217 (A): N 123.284 123.284 124.538 -1.254 RESID 217 (A): C 179.598 179.598 178.494 1.104 RESID 217 (A): CA 54.428 54.428 54.511 -0.083 RESID 217 (A): CB 18.026 18.026 18.481 -0.455 RESID 217 (A): H 7.900 7.900 8.116 -0.216 RESID 218 (C): N 111.318 111.318 116.285 -4.967 RESID 218 (C): C 175.569 175.569 173.923 1.646 RESID 218 (C): CA 59.945 59.945 58.425 1.520 RESID 218 (C): CB 27.627 27.627 28.267 -0.640 RESID 218 (C): H 7.318 7.318 7.678 -0.360 RESID 219 (Q): N 122.549 122.549 121.470 1.079 RESID 219 (Q): C 176.515 176.515 176.311 0.204 RESID 219 (Q): CA 57.863 57.863 57.273 0.590 RESID 219 (Q): CB 27.685 27.685 28.932 -1.247 RESID 219 (Q): H 7.437 7.437 7.393 0.044 RESID 220 (G): N 110.115 110.115 113.933 -3.818 RESID 220 (G): C 174.546 174.546 174.025 0.521 RESID 220 (G): CA 44.931 44.931 45.430 -0.499 RESID 220 (G): H 8.555 8.555 8.698 -0.143 N HA C CA CB H RESID 3 (V): -0.314 ----- -0.376 -1.784 -2.210 -0.190 RESID 4 (Q): 1.146 ----- 1.395 0.416 -0.224 -0.156 RESID 5 (N): 3.764 ----- 0.030 -2.678 -0.975 -0.031 RESID 6 (L): -3.536 ----- 1.342 -0.224 -1.533 -0.446 RESID 7 (Q): -1.600 ----- -0.079 0.334 -0.355 -0.438 RESID 8 (G): 0.783 ----- 0.046 -0.040 ----- 0.463 RESID 9 (Q): 1.082 ----- -0.491 -1.010 -0.483 -0.260 RESID 10 (M): -1.451 ----- -0.626 -0.349 -0.837 -0.190 RESID 11 (V): 3.453 ----- 0.009 0.979 -0.200 0.027 RESID 12 (H): 2.740 ----- ----- 2.720 1.376 0.584 RESID 13 (Q): 2.152 ----- -0.934 -0.537 1.194 -0.307 RESID 14 (A): -1.775 ----- 0.513 -0.527 -1.642 -0.258 RESID 15 (I): 0.603 ----- -0.880 -0.069 -1.278 -0.325 RESID 16 (S): -1.054 ----- 0.254 -1.094 0.175 -0.166 RESID 17 (P): ----- ----- 0.572 -0.446 -0.798 ----- RESID 18 (R): -0.445 ----- 0.623 -0.191 -0.169 -0.768 RESID 19 (T): 1.615 ----- -0.657 -1.117 -0.653 0.294 RESID 20 (L): -1.746 ----- 0.246 -0.502 -1.386 -0.551 RESID 21 (N): -1.305 ----- -0.127 -0.274 -0.500 0.172 RESID 22 (A): -0.889 ----- ----- -0.767 -0.729 -0.250 RESID 23 (W): ----- ----- -2.079 -1.823 -0.661 ----- RESID 24 (V): -1.468 ----- 0.773 1.388 -0.610 0.050 RESID 25 (K): -2.642 ----- 0.011 -0.932 -1.564 0.129 RESID 26 (V): ----- ----- -0.563 -1.113 ----- ----- RESID 27 (V): 1.381 ----- 0.934 -0.821 -0.862 -0.164 RESID 28 (E): 1.254 ----- -0.768 -0.379 -0.448 0.613 RESID 29 (E): -2.374 ----- -0.133 0.069 -0.199 -0.028 RESID 30 (K): -4.164 ----- 0.736 1.057 1.121 0.037 RESID 31 (A): 0.356 ----- -2.638 -1.777 -1.889 0.518 RESID 32 (F): -3.011 ----- 0.163 1.647 -1.352 -0.878 RESID 33 (S): -2.871 ----- -1.266 0.307 -1.461 -0.450 RESID 34 (P): ----- ----- 0.584 0.625 -0.831 ----- RESID 35 (E): -1.451 ----- -1.309 -0.452 -0.093 0.686 RESID 36 (V): -2.668 ----- -0.920 -1.444 -0.966 0.237 RESID 37 (I): -0.863 ----- 0.421 0.182 -1.512 -0.074 RESID 38 (P): ----- ----- 1.153 -0.963 -1.936 ----- RESID 39 (M): -0.173 ----- -1.001 0.233 -0.574 -0.496 RESID 40 (F): 0.021 ----- 1.671 -0.150 -1.164 -0.205 RESID 41 (S): -0.719 ----- -0.452 0.699 ----- 0.244 RESID 42 (A): -1.609 ----- 0.241 -0.174 -1.391 0.211 RESID 44 (S): -0.827 ----- 1.341 -0.799 -0.148 -0.249 RESID 45 (E): 3.599 ----- 1.176 -0.112 -1.599 0.034 RESID 46 (G): 4.054 ----- 0.273 0.434 ----- 0.758 RESID 47 (A): -4.311 ----- 1.205 0.716 -0.043 -0.028 RESID 48 (T): -6.369 ----- 0.110 -0.146 0.258 0.658 RESID 49 (P): ----- ----- -1.554 0.480 -1.826 ----- RESID 50 (Q): -0.867 ----- 1.124 0.688 0.034 0.379 RESID 51 (D): 0.308 ----- -0.834 -0.039 0.210 0.288 RESID 52 (L): 0.591 ----- 0.141 -0.401 -2.253 -0.260 RESID 53 (N): 0.750 ----- 0.722 -0.583 -2.186 0.202 RESID 54 (T): 2.103 ----- 0.538 -0.107 -1.026 0.302 RESID 55 (M): 1.067 ----- 0.602 1.874 0.313 0.015 RESID 56 (L): 1.193 ----- -0.621 0.247 -1.213 0.486 RESID 57 (N): -1.304 ----- -0.767 -1.181 -0.853 -0.230 RESID 58 (T): -3.675 ----- -0.807 -2.130 -0.303 -0.290 RESID 59 (V): 4.873 ----- -0.543 2.093 -0.446 -0.287 RESID 60 (G): 2.294 ----- -0.739 -2.386 ----- 0.714 RESID 61 (G): 1.050 ----- -1.411 -0.913 ----- -0.048 RESID 62 (H): -3.804 ----- ----- -0.217 0.460 0.647 RESID 63 (Q): -4.572 ----- 1.522 0.760 -1.158 0.275 RESID 64 (A): -1.631 ----- 1.137 -0.322 -1.043 0.050 RESID 65 (A): 0.559 ----- -0.077 -0.459 -0.839 -0.308 RESID 66 (M): -3.072 ----- 1.354 -2.828 -2.917 -0.203 RESID 67 (Q): 0.984 ----- -0.096 -0.754 -1.797 0.005 RESID 68 (M): 1.389 ----- 0.680 0.872 -0.323 -0.188 RESID 69 (L): 3.223 ----- -0.486 0.485 -0.452 -0.210 RESID 70 (K): -0.900 ----- 0.192 -0.979 -1.515 -0.091 RESID 71 (E): 1.109 ----- 0.134 -0.282 -1.166 0.198 RESID 72 (T): 0.864 ----- -0.386 -0.093 -0.313 0.032 RESID 73 (I): 0.776 ----- -0.627 0.370 -0.901 -0.273 RESID 74 (N): -0.776 ----- 1.115 -0.943 -1.412 -0.348 RESID 75 (E): 1.989 ----- 0.634 -0.310 -0.896 0.045 RESID 76 (E): 1.567 ----- 0.864 -0.721 -2.322 -0.039 RESID 77 (A): 3.031 ----- -0.685 -0.423 -1.336 0.314 RESID 78 (A): -0.795 ----- 2.148 -0.780 -1.427 -0.246 RESID 79 (E): 1.752 ----- 0.133 -0.744 -1.703 0.102 RESID 80 (W): -0.347 ----- 1.495 0.776 -0.799 -0.276 RESID 81 (D): 1.123 ----- 0.139 0.231 -1.480 0.041 RESID 82 (R): 2.507 ----- -0.306 0.169 -0.669 0.365 RESID 83 (L): -0.246 ----- -0.491 -1.731 -0.901 -0.217 RESID 84 (H): 1.892 ----- ----- -0.045 -2.227 -0.260 RESID 85 (P): ----- ----- 0.489 0.200 -1.332 ----- RESID 86 (V): -2.203 ----- 0.782 -1.491 -0.335 -0.155 RESID 87 (H): -0.277 ----- ----- 0.369 -1.367 0.247 RESID 88 (A): -0.985 ----- -0.380 -0.737 -1.151 -0.040 RESID 89 (G): 0.630 ----- -1.770 -0.350 ----- -0.223 RESID 90 (P): ----- ----- 0.968 0.093 -1.079 ----- RESID 91 (I): 0.086 ----- -0.332 -0.039 -0.195 0.039 RESID 92 (A): 0.191 ----- -1.901 -0.863 -1.453 -0.103 RESID 93 (P): ----- ----- 0.991 -0.896 -1.247 ----- RESID 94 (G): 8.576 ----- 0.352 -0.051 ----- 0.461 RESID 95 (Q): 1.548 ----- 0.042 -0.031 -2.294 -0.112 RESID 96 (M): 1.243 ----- 0.684 0.282 -1.357 0.019 RESID 97 (R): -1.834 ----- -0.825 -1.518 -1.538 0.187 RESID 98 (E): -0.270 ----- -1.117 -1.395 -0.944 -0.182 RESID 99 (P): ----- ----- 1.219 0.266 ----- ----- RESID 100 (R): 0.772 ----- 0.253 -2.096 -3.011 1.143 RESID 101 (G): 8.448 ----- 0.032 0.504 ----- 2.301 RESID 102 (S): -0.490 ----- 1.027 -0.829 -0.929 0.778 RESID 103 (D): -0.419 ----- 1.686 -0.668 0.233 -0.032 RESID 104 (I): 7.089 ----- -3.790 1.307 -1.702 -0.074 RESID 105 (A): -5.694 ----- -0.321 -1.524 -1.545 -0.641 RESID 106 (G): -4.215 ----- -1.653 -0.909 ----- -0.444 RESID 107 (T): -1.863 ----- 1.192 -1.675 -0.722 0.327 RESID 108 (T): -5.283 ----- -0.826 -0.987 -1.009 -0.550 RESID 109 (S): -4.619 ----- 0.609 -3.042 0.779 -0.732 RESID 110 (T): -1.706 ----- 0.350 -1.473 0.535 0.289 RESID 111 (L): -0.143 ----- -0.063 -1.073 -1.212 0.212 RESID 112 (Q): -0.591 ----- 0.906 -0.049 -0.901 -0.632 RESID 113 (E): 1.454 ----- -1.272 -0.952 -0.760 -0.070 RESID 114 (Q): -1.190 ----- -0.405 0.109 -2.002 -0.232 RESID 115 (I): -1.596 ----- 1.395 0.198 -0.456 -0.078 RESID 116 (G): 3.068 ----- 0.456 -0.050 ----- -0.031 RESID 117 (W): 0.779 ----- 0.743 2.819 -2.633 0.369 RESID 118 (M): -1.291 ----- -0.136 1.463 1.437 0.155 RESID 119 (T): -6.806 ----- -0.680 -1.051 0.047 0.021 RESID 120 (H): 2.362 ----- ----- -0.079 -3.001 -0.563 RESID 121 (N): -0.666 ----- -1.264 -2.401 0.628 -0.428 RESID 123 (P): ----- ----- 1.219 0.483 -0.451 ----- RESID 124 (I): 0.684 ----- 1.554 0.559 -1.137 -0.388 RESID 125 (P): ----- ----- -0.610 0.427 -2.041 ----- RESID 126 (V): -2.600 ----- -0.520 -0.575 -0.967 0.843 RESID 127 (G): -1.789 ----- -0.914 -0.542 ----- -0.735 RESID 128 (E): -0.219 ----- 0.776 -1.376 -0.980 0.027 RESID 129 (I): 1.576 ----- -1.360 1.501 0.599 -0.050 RESID 130 (Y): -2.920 ----- 0.910 -5.096 -1.952 -0.534 RESID 131 (K): -2.486 ----- -1.174 0.250 -1.065 0.108 RESID 132 (R): -0.779 ----- 0.201 0.066 -1.326 -0.390 RESID 133 (W): 2.688 ----- -0.532 -1.018 0.173 0.250 RESID 134 (I): -0.368 ----- -0.072 -0.832 -0.577 0.438 RESID 135 (I): 1.341 ----- 0.390 0.204 -1.067 0.612 RESID 136 (L): 2.642 ----- 1.402 -0.415 -0.860 -0.067 RESID 137 (G): 0.987 ----- -0.719 0.017 ----- 0.021 RESID 138 (L): -0.280 ----- 0.404 0.549 0.047 1.054 RESID 139 (N): -0.133 ----- 0.107 0.087 0.358 0.273 RESID 140 (K): -0.860 ----- -0.189 0.128 -0.794 -0.048 RESID 141 (I): 0.782 ----- 0.383 -0.621 -0.730 -0.068 RESID 142 (V): -0.478 ----- 0.992 -0.667 -0.657 0.197 RESID 143 (R): -1.648 ----- 0.234 -0.312 -1.033 -0.563 RESID 144 (M): 0.850 ----- -0.759 0.876 -1.198 0.099 RESID 145 (Y): -3.400 ----- 0.477 -1.010 1.982 -0.124 RESID 146 (S): 3.970 ----- ----- -0.650 -0.422 -0.849 RESID 147 (P): ----- ----- 1.312 -1.006 -1.204 ----- RESID 148 (T): 4.765 ----- -0.053 0.418 -1.946 0.765 RESID 149 (S): -4.623 ----- 0.385 -1.907 0.447 -0.844 RESID 150 (I): -0.509 ----- -0.774 -1.246 -0.567 0.859 RESID 151 (L): 0.314 ----- -0.182 -0.996 -1.255 -0.328 RESID 152 (D): 0.018 ----- 0.133 0.205 -0.060 -0.166 RESID 153 (I): -0.987 ----- -0.948 -1.409 -1.683 -0.032 RESID 154 (R): -2.234 ----- 0.698 -0.029 -1.015 0.292 RESID 155 (Q): 1.690 ----- 0.878 -0.797 -2.667 -0.010 RESID 156 (G): 3.358 ----- -1.389 1.256 ----- 0.813 RESID 157 (P): ----- ----- 0.115 0.569 -2.215 ----- RESID 158 (K): 0.028 ----- -0.139 -1.220 -1.143 0.309 RESID 159 (E): 3.336 ----- -0.159 -0.530 0.691 -0.623 RESID 160 (P): ----- ----- 0.591 -0.231 -0.576 ----- RESID 161 (F): 3.813 ----- -0.304 0.750 -1.348 0.285 RESID 162 (R): -1.089 ----- -0.029 0.280 -0.054 0.661 RESID 163 (D): -1.290 ----- 0.610 0.021 -1.482 -0.844 RESID 164 (Y): 2.922 ----- -1.801 -1.885 -0.895 -0.080 RESID 165 (V): 1.493 ----- -0.063 -0.931 -0.540 0.176 RESID 166 (D): -1.742 ----- 0.069 -0.169 0.308 -0.353 RESID 167 (R): -0.927 ----- 0.692 0.909 0.064 -0.129 RESID 168 (F): 4.283 ----- 0.169 -0.433 -0.378 0.431 RESID 169 (Y): -3.392 ----- 1.422 0.660 -2.062 -0.241 RESID 170 (K): 1.605 ----- 0.458 -0.550 -0.897 -0.217 RESID 171 (T): 0.336 ----- -0.595 -0.169 -0.939 -0.287 RESID 172 (L): 0.576 ----- 0.043 -0.561 -0.557 -0.204 RESID 173 (R): -2.183 ----- -0.051 -0.471 -0.671 -0.070 RESID 174 (A): 1.898 ----- 1.474 0.930 -1.265 0.141 RESID 175 (E): -0.895 ----- ----- 1.376 -1.409 0.499 RESID 176 (Q): ----- ----- 1.642 1.063 0.520 ----- RESID 177 (A): -2.227 ----- 1.859 1.413 -2.690 0.164 RESID 178 (S): -0.339 ----- -1.338 0.260 -0.739 -0.109 RESID 179 (Q): -1.228 ----- ----- -2.224 0.053 -0.446 RESID 182 (K): ----- ----- -1.839 ----- ----- ----- RESID 183 (N): 0.427 ----- -1.857 -3.213 -0.183 -0.001 RESID 184 (A): 1.316 ----- -0.858 -1.592 -0.302 0.444 RESID 185 (A): 1.049 ----- -0.387 -2.406 -0.923 0.316 RESID 186 (T): 1.449 ----- -0.799 -2.213 -0.416 0.064 RESID 187 (E): 2.221 ----- 0.402 0.433 -1.505 0.275 RESID 188 (T): 0.095 ----- 0.804 1.097 -1.934 -0.407 RESID 189 (L): -0.982 ----- -1.629 -1.141 -0.131 -0.227 RESID 190 (L): -0.884 ----- 2.358 -0.792 -0.560 -0.167 RESID 191 (V): 1.663 ----- -1.296 -0.329 -0.776 -0.084 RESID 192 (Q): -2.254 ----- 0.547 -0.654 -0.941 -0.605 RESID 193 (N): 0.665 ----- 0.913 -0.572 -1.584 -0.634 RESID 194 (A): 2.249 ----- -0.421 -0.700 -1.754 -0.313 RESID 195 (N): 1.912 ----- -2.320 -0.750 -2.441 0.739 RESID 196 (P): ----- ----- 0.836 0.057 -0.585 ----- RESID 197 (D): -0.949 ----- 0.487 0.318 -0.030 -0.991 RESID 198 (C): -2.959 ----- 0.467 1.369 -1.234 -0.673 RESID 199 (K): 1.208 ----- -0.338 0.893 -0.938 0.855 RESID 200 (T): 0.663 ----- -0.127 0.445 -0.118 -0.192 RESID 201 (I): 0.993 ----- 0.117 -0.004 -0.588 -0.344 RESID 202 (L): -1.210 ----- 1.708 -0.623 -0.450 -0.083 RESID 203 (K): 0.774 ----- 1.248 0.344 -1.839 -0.064 RESID 204 (A): -0.805 ----- 1.244 1.203 -1.834 -0.321 RESID 205 (L): -2.365 ----- 0.867 1.109 -1.693 0.130 RESID 206 (G): -2.998 ----- -3.038 -0.562 ----- -0.982 RESID 207 (P): ----- ----- 0.500 -0.900 -1.156 ----- RESID 208 (G): 3.000 ----- 0.978 0.469 ----- 0.371 RESID 209 (A): -1.692 ----- 0.351 -0.043 -0.828 -0.802 RESID 210 (T): -0.785 ----- 0.049 -1.429 0.605 0.426 RESID 211 (L): -1.869 ----- 0.575 -0.747 -1.638 0.093 RESID 212 (E): -0.815 ----- 0.839 0.063 -1.146 -0.343 RESID 213 (E): 1.639 ----- 1.012 -0.277 -0.908 0.100 RESID 214 (M): 1.289 ----- -0.909 0.029 -0.483 0.007 RESID 215 (M): -2.025 ----- 1.604 0.198 -0.249 0.258 RESID 216 (T): 1.595 ----- -0.477 -0.489 -0.289 0.270 RESID 217 (A): -1.254 ----- 1.104 -0.083 -0.455 -0.216 RESID 218 (C): -4.967 ----- 1.646 1.520 -0.640 -0.360 RESID 219 (Q): 1.079 ----- 0.204 0.590 -1.247 0.044 RESID 220 (G): -3.818 ----- 0.521 -0.499 ----- -0.143 DATA CS_STAT_INFO N RMS: 2.418 ppm Count: 196 Average Difference: 0.056 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 206 Average Difference: -0.071 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 214 Average Difference: 0.300 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 196 Average Difference: 0.888 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 196 Average Difference: 0.008 +/- 0.438 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.983 4.808 RESID 2 (I): C 175.063 175.063 174.657 0.406 RESID 2 (I): CA 60.065 60.065 59.731 0.334 RESID 2 (I): CB 36.867 36.867 41.211 -4.344 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.752 -0.398 RESID 3 (V): C 173.617 173.617 173.905 -0.288 RESID 3 (V): CA 58.823 58.823 60.646 -1.823 RESID 3 (V): CB 34.329 34.329 36.489 -2.160 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.779 0.702 RESID 4 (Q): C 176.888 176.888 175.866 1.022 RESID 4 (Q): CA 54.550 54.550 54.423 0.127 RESID 4 (Q): CB 29.830 29.830 30.631 -0.801 RESID 4 (Q): H 8.296 8.296 8.555 -0.259 RESID 5 (N): N 124.947 124.947 123.954 0.993 RESID 5 (N): C 177.119 177.119 177.108 0.011 RESID 5 (N): CA 50.735 50.735 54.169 -3.434 RESID 5 (N): CB 38.044 38.044 38.980 -0.936 RESID 5 (N): H 8.826 8.826 8.894 -0.068 RESID 6 (L): N 119.183 119.183 122.062 -2.879 RESID 6 (L): C 178.117 178.117 176.758 1.359 RESID 6 (L): CA 56.988 56.988 57.228 -0.240 RESID 6 (L): CB 40.486 40.486 41.918 -1.432 RESID 6 (L): H 8.105 8.105 8.573 -0.468 RESID 7 (Q): N 116.388 116.388 117.967 -1.579 RESID 7 (Q): C 176.227 176.227 176.309 -0.082 RESID 7 (Q): CA 55.791 55.791 55.545 0.246 RESID 7 (Q): CB 27.704 27.704 28.211 -0.507 RESID 7 (Q): H 7.501 7.501 7.957 -0.456 RESID 8 (G): N 108.183 108.183 107.540 0.643 RESID 8 (G): C 174.173 174.173 173.931 0.242 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.453 1.034 RESID 9 (Q): C 175.131 175.131 175.464 -0.333 RESID 9 (Q): CA 53.886 53.886 55.090 -1.204 RESID 9 (Q): CB 28.735 28.735 29.410 -0.675 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.750 -1.540 RESID 10 (M): C 175.932 175.932 175.985 -0.053 RESID 10 (M): CA 53.785 53.785 54.487 -0.702 RESID 10 (M): CB 30.347 30.347 31.057 -0.710 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.053 -3.637 RESID 11 (V): C 174.205 174.205 174.250 -0.045 RESID 11 (V): CA 59.235 59.235 58.952 0.283 RESID 11 (V): CB 34.596 34.596 36.227 -1.631 RESID 11 (V): H 9.040 9.040 8.992 0.048 RESID 12 (H): N 121.909 121.909 123.178 -1.269 RESID 12 (H): CA 56.870 56.870 56.106 0.764 RESID 12 (H): CB 31.668 31.668 30.745 0.923 RESID 12 (H): H 8.642 8.642 8.502 0.140 RESID 13 (Q): N 126.082 126.082 126.968 -0.886 RESID 13 (Q): C 173.720 173.720 173.726 -0.006 RESID 13 (Q): CA 53.626 53.626 54.067 -0.441 RESID 13 (Q): CB 31.475 31.475 30.875 0.600 RESID 13 (Q): H 7.896 7.896 7.733 0.163 RESID 14 (A): N 125.781 125.781 128.713 -2.932 RESID 14 (A): C 178.131 178.131 178.011 0.120 RESID 14 (A): CA 51.739 51.739 52.278 -0.539 RESID 14 (A): CB 18.009 18.009 19.591 -1.582 RESID 14 (A): H 8.247 8.247 8.344 -0.097 RESID 15 (I): N 121.877 121.877 122.228 -0.351 RESID 15 (I): C 174.650 174.650 176.506 -1.856 RESID 15 (I): CA 61.603 61.603 61.843 -0.240 RESID 15 (I): CB 37.613 37.613 38.287 -0.674 RESID 15 (I): H 8.202 8.202 8.467 -0.265 RESID 16 (S): N 123.697 123.697 122.488 1.209 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.709 -0.873 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.406 -0.022 RESID 17 (P): C 178.827 178.827 178.209 0.618 RESID 17 (P): CA 64.869 64.869 65.251 -0.382 RESID 17 (P): CB 31.142 31.142 31.856 -0.714 RESID 18 (R): N 116.504 116.504 116.535 -0.031 RESID 18 (R): C 179.351 179.351 178.674 0.677 RESID 18 (R): CA 58.833 58.833 59.008 -0.175 RESID 18 (R): CB 28.926 28.926 29.523 -0.597 RESID 18 (R): H 7.897 7.897 7.643 0.254 RESID 19 (T): N 119.908 119.908 118.791 1.117 RESID 19 (T): C 175.817 175.817 176.564 -0.747 RESID 19 (T): CA 65.762 65.762 66.886 -1.124 RESID 19 (T): CB 67.762 67.762 68.475 -0.713 RESID 19 (T): H 7.618 7.618 7.390 0.228 RESID 20 (L): N 121.346 121.346 121.300 0.046 RESID 20 (L): C 178.591 178.591 178.874 -0.283 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.608 -1.277 RESID 21 (N): C 177.526 177.526 177.639 -0.113 RESID 21 (N): CA 55.679 55.679 56.596 -0.917 RESID 21 (N): CB 37.657 37.657 38.205 -0.547 RESID 21 (N): H 8.517 8.517 8.340 0.177 RESID 22 (A): N 122.526 122.526 123.751 -1.225 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.046 -0.344 RESID 23 (W): C 175.906 175.906 178.117 -2.211 RESID 23 (W): CA 58.122 58.122 60.222 -2.100 RESID 23 (W): CB 29.341 29.341 29.883 -0.542 RESID 24 (V): N 118.480 118.480 118.435 0.045 RESID 24 (V): C 178.306 178.306 177.893 0.413 RESID 24 (V): CA 66.097 66.097 66.089 0.008 RESID 24 (V): CB 30.675 30.675 31.232 -0.557 RESID 24 (V): H 8.221 8.221 8.141 0.080 RESID 25 (K): N 118.035 118.035 121.496 -3.461 RESID 25 (K): C 178.704 178.704 178.661 0.043 RESID 25 (K): CA 58.386 58.386 59.425 -1.039 RESID 25 (K): CB 30.792 30.792 32.332 -1.540 RESID 25 (K): H 7.698 7.698 7.527 0.171 RESID 26 (V): C 177.469 177.469 177.834 -0.365 RESID 26 (V): CA 65.601 65.601 66.796 -1.195 RESID 27 (V): N 120.533 120.533 118.897 1.636 RESID 27 (V): C 179.017 179.017 177.792 1.225 RESID 27 (V): CA 65.302 65.302 66.160 -0.858 RESID 27 (V): CB 29.846 29.846 30.778 -0.932 RESID 27 (V): H 7.246 7.246 7.402 -0.156 RESID 28 (E): N 119.999 119.999 119.005 0.994 RESID 28 (E): C 178.548 178.548 179.202 -0.654 RESID 28 (E): CA 58.829 58.829 59.348 -0.519 RESID 28 (E): CB 28.996 28.996 29.552 -0.556 RESID 28 (E): H 8.163 8.163 7.576 0.587 RESID 29 (E): N 116.358 116.358 118.528 -2.170 RESID 29 (E): C 178.425 178.425 178.813 -0.388 RESID 29 (E): CA 58.042 58.042 58.131 -0.089 RESID 29 (E): CB 29.953 29.953 30.312 -0.359 RESID 29 (E): H 8.002 8.002 8.046 -0.045 RESID 30 (K): N 115.943 115.943 120.072 -4.129 RESID 30 (K): C 176.723 176.723 175.783 0.940 RESID 30 (K): CA 54.979 54.979 54.090 0.888 RESID 30 (K): CB 31.428 31.428 29.907 1.521 RESID 30 (K): H 8.310 8.310 8.331 -0.021 RESID 31 (A): N 123.665 123.665 123.639 0.026 RESID 31 (A): C 174.015 174.015 177.158 -3.143 RESID 31 (A): CA 52.642 52.642 54.763 -2.121 RESID 31 (A): CB 16.588 16.588 18.439 -1.851 RESID 31 (A): H 7.781 7.781 7.409 0.372 RESID 32 (F): N 113.862 113.862 113.953 -0.091 RESID 32 (F): C 174.661 174.661 174.267 0.394 RESID 32 (F): CA 57.609 57.609 54.825 2.784 RESID 32 (F): CB 36.578 36.578 38.164 -1.586 RESID 32 (F): H 7.179 7.179 7.490 -0.311 RESID 33 (S): N 114.864 114.864 120.072 -5.208 RESID 33 (S): C 173.330 173.330 174.511 -1.181 RESID 33 (S): CA 56.575 56.575 56.929 -0.354 RESID 33 (S): CB 62.710 62.710 62.492 0.218 RESID 33 (S): H 7.105 7.105 7.480 -0.375 RESID 34 (P): C 178.587 178.587 178.401 0.186 RESID 34 (P): CA 65.758 65.758 65.434 0.324 RESID 34 (P): CB 30.853 30.853 31.872 -1.019 RESID 35 (E): N 116.240 116.240 115.740 0.500 RESID 35 (E): C 177.344 177.344 178.520 -1.176 RESID 35 (E): CA 58.325 58.325 58.987 -0.662 RESID 35 (E): CB 28.896 28.896 28.611 0.285 RESID 35 (E): H 8.506 8.506 8.777 -0.271 RESID 36 (V): N 117.206 117.206 119.750 -2.544 RESID 36 (V): C 176.812 176.812 177.982 -1.170 RESID 36 (V): CA 64.643 64.643 66.169 -1.526 RESID 36 (V): CB 30.708 30.708 31.260 -0.552 RESID 36 (V): H 8.179 8.179 8.029 0.150 RESID 37 (I): N 119.576 119.576 120.520 -0.944 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.270 0.024 RESID 37 (I): CB 34.031 34.031 35.463 -1.432 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 178.864 1.344 RESID 38 (P): CA 64.991 64.991 66.039 -1.048 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.413 116.413 117.188 -0.775 RESID 39 (M): C 177.328 177.328 178.427 -1.099 RESID 39 (M): CA 57.774 57.774 57.729 0.045 RESID 39 (M): CB 31.107 31.107 31.835 -0.728 RESID 39 (M): H 7.024 7.024 7.617 -0.593 RESID 40 (F): N 120.989 120.989 121.114 -0.125 RESID 40 (F): C 178.739 178.739 177.285 1.454 RESID 40 (F): CA 61.458 61.458 61.694 -0.236 RESID 40 (F): CB 37.571 37.571 38.827 -1.256 RESID 40 (F): H 8.736 8.736 8.882 -0.146 RESID 41 (S): N 114.834 114.834 114.607 0.227 RESID 41 (S): C 175.784 175.784 175.437 0.347 RESID 41 (S): CA 61.979 61.979 60.850 1.129 RESID 41 (S): H 8.329 8.329 8.010 0.319 RESID 42 (A): N 122.458 122.458 122.752 -0.294 RESID 42 (A): C 180.324 180.324 180.208 0.116 RESID 42 (A): CA 54.372 54.372 54.657 -0.285 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.440 0.228 RESID 44 (S): C 174.789 174.789 174.240 0.549 RESID 44 (S): CA 57.032 57.032 57.085 -0.053 RESID 44 (S): CB 62.801 62.801 63.083 -0.282 RESID 44 (S): H 7.079 7.079 7.278 -0.199 RESID 45 (E): N 125.622 125.622 123.674 1.948 RESID 45 (E): C 178.227 178.227 177.666 0.561 RESID 45 (E): CA 57.752 57.752 57.548 0.204 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.293 3.535 RESID 46 (G): C 174.318 174.318 173.757 0.561 RESID 46 (G): CA 45.438 45.438 45.261 0.177 RESID 46 (G): H 9.212 9.212 8.575 0.637 RESID 47 (A): N 120.284 120.284 124.902 -4.618 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 52.038 0.661 RESID 47 (A): CB 19.291 19.291 19.460 -0.169 RESID 47 (A): H 7.416 7.416 7.506 -0.090 RESID 48 (T): N 109.449 109.449 116.112 -6.663 RESID 48 (T): C 174.625 174.625 174.730 -0.105 RESID 48 (T): CA 59.499 59.499 60.190 -0.691 RESID 48 (T): CB 68.913 68.913 68.368 0.545 RESID 48 (T): H 8.718 8.718 8.090 0.628 RESID 49 (P): C 176.943 176.943 178.494 -1.551 RESID 49 (P): CA 66.751 66.751 66.323 0.428 RESID 49 (P): CB 29.736 29.736 31.670 -1.934 RESID 50 (Q): N 116.424 116.424 117.266 -0.842 RESID 50 (Q): C 178.919 178.919 178.006 0.913 RESID 50 (Q): CA 59.693 59.693 59.012 0.681 RESID 50 (Q): CB 28.084 28.084 28.012 0.072 RESID 50 (Q): H 8.342 8.342 8.300 0.042 RESID 51 (D): N 120.826 120.826 120.753 0.073 RESID 51 (D): C 178.224 178.224 179.034 -0.810 RESID 51 (D): CA 57.228 57.228 57.337 -0.109 RESID 51 (D): CB 40.617 40.617 40.474 0.143 RESID 51 (D): H 7.919 7.919 7.727 0.192 RESID 52 (L): N 120.317 120.317 119.890 0.427 RESID 52 (L): C 178.982 178.982 179.032 -0.050 RESID 52 (L): CA 57.690 57.690 58.042 -0.352 RESID 52 (L): CB 39.442 39.442 41.725 -2.283 RESID 52 (L): H 8.039 8.039 8.313 -0.274 RESID 53 (N): N 118.163 118.163 117.443 0.720 RESID 53 (N): C 178.149 178.149 177.627 0.522 RESID 53 (N): CA 56.040 56.040 56.167 -0.127 RESID 53 (N): CB 36.716 36.716 38.476 -1.760 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.018 2.165 RESID 54 (T): C 177.093 177.093 176.846 0.247 RESID 54 (T): CA 66.747 66.747 66.842 -0.095 RESID 54 (T): CB 67.605 67.605 68.804 -1.199 RESID 54 (T): H 8.362 8.362 8.000 0.362 RESID 55 (M): N 120.374 120.374 120.282 0.092 RESID 55 (M): C 179.477 179.477 179.382 0.095 RESID 55 (M): CA 59.922 59.922 59.541 0.381 RESID 55 (M): CB 32.091 32.091 32.521 -0.430 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.981 0.053 RESID 56 (L): C 178.977 178.977 179.094 -0.117 RESID 56 (L): CA 57.690 57.690 58.170 -0.480 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.525 8.525 8.053 0.472 RESID 57 (N): N 116.447 116.447 117.464 -1.017 RESID 57 (N): C 177.102 177.102 177.355 -0.253 RESID 57 (N): CA 54.773 54.773 56.328 -1.555 RESID 57 (N): CB 37.490 37.490 38.659 -1.169 RESID 57 (N): H 8.375 8.375 8.558 -0.183 RESID 58 (T): N 111.724 111.724 114.996 -3.272 RESID 58 (T): C 174.958 174.958 175.939 -0.981 RESID 58 (T): CA 63.653 63.653 65.284 -1.631 RESID 58 (T): CB 68.986 68.986 69.144 -0.158 RESID 58 (T): H 7.483 7.483 7.831 -0.348 RESID 59 (V): N 120.153 120.153 115.110 5.043 RESID 59 (V): C 175.994 175.994 177.002 -1.008 RESID 59 (V): CA 62.564 62.564 60.525 2.039 RESID 59 (V): CB 30.523 30.523 31.806 -1.283 RESID 59 (V): H 7.307 7.307 7.518 -0.211 RESID 60 (G): N 113.309 113.309 110.669 2.640 RESID 60 (G): C 174.472 174.472 175.317 -0.845 RESID 60 (G): CA 44.892 44.892 47.262 -2.370 RESID 60 (G): H 8.197 8.197 7.564 0.633 RESID 61 (G): N 108.981 108.981 108.492 0.489 RESID 61 (G): C 173.931 173.931 175.400 -1.469 RESID 61 (G): CA 44.938 44.938 46.028 -1.090 RESID 61 (G): H 8.205 8.205 8.396 -0.191 RESID 62 (H): N 119.423 119.423 122.201 -2.778 RESID 62 (H): CA 55.375 55.375 56.009 -0.634 RESID 62 (H): CB 28.338 28.338 27.770 0.568 RESID 62 (H): H 8.249 8.249 7.803 0.446 RESID 63 (Q): N 120.112 120.112 124.500 -4.388 RESID 63 (Q): C 178.619 178.619 177.394 1.225 RESID 63 (Q): CA 60.016 60.016 59.617 0.399 RESID 63 (Q): CB 27.470 27.470 29.016 -1.546 RESID 63 (Q): H 8.312 8.312 7.938 0.374 RESID 64 (A): N 122.070 122.070 122.007 0.063 RESID 64 (A): C 180.645 180.645 179.050 1.595 RESID 64 (A): CA 54.363 54.363 54.925 -0.562 RESID 64 (A): CB 16.830 16.830 17.856 -1.026 RESID 64 (A): H 8.646 8.646 8.373 0.273 RESID 65 (A): N 122.101 122.101 121.803 0.298 RESID 65 (A): C 179.165 179.165 179.233 -0.068 RESID 65 (A): CA 54.323 54.323 54.909 -0.586 RESID 65 (A): CB 17.403 17.403 18.424 -1.021 RESID 65 (A): H 7.938 7.938 8.239 -0.301 RESID 66 (M): N 115.922 115.922 118.942 -3.020 RESID 66 (M): C 179.437 179.437 178.049 1.388 RESID 66 (M): CA 56.210 56.210 59.002 -2.792 RESID 66 (M): CB 29.680 29.680 32.578 -2.898 RESID 66 (M): H 8.328 8.328 8.476 -0.148 RESID 67 (Q): N 120.598 120.598 119.324 1.274 RESID 67 (Q): C 178.374 178.374 178.202 0.172 RESID 67 (Q): CA 58.420 58.420 59.191 -0.771 RESID 67 (Q): CB 26.882 26.882 28.816 -1.934 RESID 67 (Q): H 8.174 8.174 8.227 -0.053 RESID 68 (M): N 119.693 119.693 118.687 1.006 RESID 68 (M): C 179.669 179.669 178.920 0.749 RESID 68 (M): CA 58.406 58.406 57.693 0.713 RESID 68 (M): CB 31.717 31.717 31.862 -0.145 RESID 68 (M): H 7.557 7.557 7.727 -0.170 RESID 69 (L): N 123.248 123.248 120.025 3.223 RESID 69 (L): C 178.454 178.454 178.926 -0.472 RESID 69 (L): CA 58.521 58.521 58.008 0.513 RESID 69 (L): CB 40.712 40.712 41.136 -0.424 RESID 69 (L): H 8.287 8.287 8.469 -0.182 RESID 70 (K): N 119.528 119.528 120.192 -0.664 RESID 70 (K): C 178.891 178.891 178.737 0.154 RESID 70 (K): CA 59.369 59.369 60.217 -0.848 RESID 70 (K): CB 30.800 30.800 32.257 -1.457 RESID 70 (K): H 8.306 8.306 8.347 -0.041 RESID 71 (E): N 119.059 119.059 117.745 1.314 RESID 71 (E): C 179.464 179.464 179.346 0.118 RESID 71 (E): CA 59.103 59.103 59.151 -0.048 RESID 71 (E): CB 28.395 28.395 29.186 -0.791 RESID 71 (E): H 8.163 8.163 7.928 0.235 RESID 72 (T): N 117.976 117.976 117.610 0.366 RESID 72 (T): C 175.916 175.916 176.441 -0.525 RESID 72 (T): CA 66.907 66.907 67.298 -0.391 RESID 72 (T): CB 68.163 68.163 68.733 -0.570 RESID 72 (T): H 7.794 7.794 7.715 0.079 RESID 73 (I): N 122.293 122.293 121.395 0.898 RESID 73 (I): C 176.844 176.844 177.595 -0.751 RESID 73 (I): CA 65.347 65.347 66.060 -0.713 RESID 73 (I): CB 37.020 37.020 37.898 -0.878 RESID 73 (I): H 8.260 8.260 8.508 -0.248 RESID 74 (N): N 116.956 116.956 117.626 -0.670 RESID 74 (N): C 178.642 178.642 177.415 1.227 RESID 74 (N): CA 55.588 55.588 56.539 -0.951 RESID 74 (N): CB 37.023 37.023 38.342 -1.319 RESID 74 (N): H 8.165 8.165 8.522 -0.357 RESID 75 (E): N 122.128 122.128 120.028 2.100 RESID 75 (E): C 179.549 179.549 178.736 0.813 RESID 75 (E): CA 58.896 58.896 59.531 -0.635 RESID 75 (E): CB 28.408 28.408 29.457 -1.049 RESID 75 (E): H 7.915 7.915 7.850 0.065 RESID 76 (E): N 120.857 120.857 118.753 2.104 RESID 76 (E): C 179.419 179.419 178.446 0.973 RESID 76 (E): CA 57.647 57.647 58.338 -0.691 RESID 76 (E): CB 26.078 26.078 28.382 -2.304 RESID 76 (E): H 8.090 8.090 8.091 -0.001 RESID 77 (A): N 124.318 124.318 121.286 3.032 RESID 77 (A): C 178.886 178.886 179.574 -0.688 RESID 77 (A): CA 54.437 54.437 54.869 -0.432 RESID 77 (A): CB 16.640 16.640 17.978 -1.338 RESID 77 (A): H 8.246 8.246 7.935 0.311 RESID 78 (A): N 119.667 119.667 120.160 -0.493 RESID 78 (A): C 181.374 181.374 180.235 1.139 RESID 78 (A): CA 54.261 54.261 54.662 -0.401 RESID 78 (A): CB 16.777 16.777 18.250 -1.473 RESID 78 (A): H 7.439 7.439 7.674 -0.235 RESID 79 (E): N 121.472 121.472 119.465 2.007 RESID 79 (E): C 178.435 178.435 178.333 0.102 RESID 79 (E): CA 58.099 58.099 58.970 -0.871 RESID 79 (E): CB 28.086 28.086 29.336 -1.250 RESID 79 (E): H 7.696 7.696 7.724 -0.028 RESID 80 (W): N 121.572 121.572 122.926 -1.354 RESID 80 (W): C 179.617 179.617 177.986 1.631 RESID 80 (W): CA 61.361 61.361 60.768 0.593 RESID 80 (W): CB 28.839 28.839 29.705 -0.866 RESID 80 (W): H 8.413 8.413 8.857 -0.444 RESID 81 (D): N 120.002 120.002 118.693 1.309 RESID 81 (D): C 178.558 178.558 178.390 0.168 RESID 81 (D): CA 57.136 57.136 56.907 0.230 RESID 81 (D): CB 38.951 38.951 40.383 -1.432 RESID 81 (D): H 8.161 8.161 8.171 -0.010 RESID 82 (R): N 121.010 121.010 118.681 2.329 RESID 82 (R): C 178.218 178.218 178.672 -0.454 RESID 82 (R): CA 58.773 58.773 58.261 0.512 RESID 82 (R): CB 29.605 29.605 30.035 -0.430 RESID 82 (R): H 7.766 7.766 7.397 0.369 RESID 83 (L): N 117.107 117.107 117.664 -0.557 RESID 83 (L): C 176.303 176.303 176.760 -0.457 RESID 83 (L): CA 54.728 54.728 56.463 -1.735 RESID 83 (L): CB 41.570 41.570 42.339 -0.769 RESID 83 (L): H 7.525 7.525 7.697 -0.172 RESID 84 (H): N 117.358 117.358 115.692 1.666 RESID 84 (H): CA 52.667 52.667 52.732 -0.065 RESID 84 (H): CB 26.492 26.492 28.800 -2.308 RESID 84 (H): H 7.603 7.603 7.732 -0.129 RESID 85 (P): C 177.121 177.121 176.684 0.437 RESID 85 (P): CA 62.693 62.693 62.465 0.228 RESID 85 (P): CB 30.970 30.970 32.253 -1.283 RESID 86 (V): N 121.059 121.059 120.030 1.029 RESID 86 (V): C 176.303 176.303 175.367 0.936 RESID 86 (V): CA 61.702 61.702 62.610 -0.908 RESID 86 (V): CB 31.957 31.957 32.209 -0.251 RESID 86 (V): H 8.126 8.126 8.252 -0.126 RESID 87 (H): N 125.415 125.415 125.488 -0.073 RESID 87 (H): CA 55.425 55.425 55.478 -0.053 RESID 87 (H): CB 29.192 29.192 30.815 -1.623 RESID 87 (H): H 8.746 8.746 8.428 0.318 RESID 88 (A): N 127.648 127.648 128.336 -0.688 RESID 88 (A): C 177.480 177.480 177.887 -0.407 RESID 88 (A): CA 51.855 51.855 52.546 -0.691 RESID 88 (A): CB 18.400 18.400 19.484 -1.084 RESID 88 (A): H 8.377 8.377 8.448 -0.071 RESID 89 (G): N 109.302 109.302 109.171 0.131 RESID 89 (G): C 171.236 171.236 172.957 -1.721 RESID 89 (G): CA 43.948 43.948 44.058 -0.110 RESID 89 (G): H 7.929 7.929 8.229 -0.300 RESID 90 (P): C 176.953 176.953 176.299 0.654 RESID 90 (P): CA 62.511 62.511 62.468 0.043 RESID 90 (P): CB 31.228 31.228 32.444 -1.216 RESID 91 (I): N 122.181 122.181 122.079 0.102 RESID 91 (I): C 175.776 175.776 176.127 -0.351 RESID 91 (I): CA 59.711 59.711 59.758 -0.047 RESID 91 (I): CB 37.679 37.679 37.868 -0.189 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.595 0.151 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.922 -0.868 RESID 92 (A): CB 17.059 17.059 18.502 -1.443 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.452 -0.872 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.699 8.576 RESID 94 (G): C 174.269 174.269 173.947 0.322 RESID 94 (G): CA 44.895 44.895 44.938 -0.043 RESID 94 (G): H 8.610 8.610 8.130 0.480 RESID 95 (Q): N 120.052 120.052 118.556 1.496 RESID 95 (Q): C 175.195 175.195 175.138 0.057 RESID 95 (Q): CA 54.175 54.175 54.367 -0.192 RESID 95 (Q): CB 28.925 28.925 31.486 -2.561 RESID 95 (Q): H 7.785 7.785 7.885 -0.100 RESID 96 (M): N 121.572 121.572 120.262 1.310 RESID 96 (M): C 176.072 176.072 175.446 0.626 RESID 96 (M): CA 54.297 54.297 54.267 0.029 RESID 96 (M): CB 33.491 33.491 35.152 -1.661 RESID 96 (M): H 8.414 8.414 8.402 0.012 RESID 97 (R): N 123.907 123.907 126.811 -2.904 RESID 97 (R): C 174.875 174.875 175.834 -0.959 RESID 97 (R): CA 54.851 54.851 56.545 -1.694 RESID 97 (R): CB 29.102 29.102 31.461 -2.359 RESID 97 (R): H 8.664 8.664 8.582 0.082 RESID 98 (E): N 123.482 123.482 125.066 -1.584 RESID 98 (E): C 174.698 174.698 175.159 -0.461 RESID 98 (E): CA 53.830 53.830 54.865 -1.036 RESID 98 (E): CB 28.870 28.870 29.746 -0.876 RESID 98 (E): H 8.642 8.642 8.731 -0.089 RESID 99 (P): C 177.311 177.311 176.455 0.856 RESID 99 (P): CA 62.255 62.255 62.044 0.211 RESID 100 (R): N 122.208 122.208 120.496 1.712 RESID 100 (R): C 178.541 178.541 178.548 -0.007 RESID 100 (R): CA 52.801 52.801 55.192 -2.391 RESID 100 (R): CB 29.642 29.642 31.786 -2.144 RESID 100 (R): H 9.697 9.697 8.552 1.145 RESID 101 (G): N 117.170 117.170 109.236 7.934 RESID 101 (G): C 176.082 176.082 176.093 -0.011 RESID 101 (G): CA 48.020 48.020 47.393 0.627 RESID 101 (G): H 11.573 11.573 9.211 2.362 RESID 102 (S): N 115.094 115.094 115.561 -0.467 RESID 102 (S): C 176.937 176.937 175.820 1.117 RESID 102 (S): CA 60.434 60.434 61.143 -0.709 RESID 102 (S): CB 61.273 61.273 62.275 -1.002 RESID 102 (S): H 9.196 9.196 8.419 0.777 RESID 103 (D): N 123.328 123.328 123.791 -0.463 RESID 103 (D): C 179.792 179.792 178.076 1.716 RESID 103 (D): CA 56.436 56.436 57.047 -0.611 RESID 103 (D): CB 40.620 40.620 40.394 0.226 RESID 103 (D): H 7.310 7.310 7.354 -0.044 RESID 104 (I): N 126.102 126.102 119.025 7.077 RESID 104 (I): C 172.720 172.720 176.524 -3.804 RESID 104 (I): CA 65.307 65.307 64.016 1.291 RESID 104 (I): CB 35.733 35.733 37.454 -1.721 RESID 104 (I): H 7.372 7.372 7.463 -0.091 RESID 105 (A): N 112.554 112.554 118.257 -5.703 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.904 6.904 7.557 -0.653 RESID 106 (G): N 102.538 102.538 106.872 -4.334 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.269 -0.371 RESID 107 (T): N 113.544 113.544 114.895 -1.351 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.992 -1.476 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.928 0.235 RESID 108 (T): N 106.573 106.573 111.983 -5.410 RESID 108 (T): C 173.268 173.268 173.975 -0.707 RESID 108 (T): CA 60.605 60.605 61.747 -1.142 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 116.137 -3.601 RESID 109 (S): C 174.094 174.094 173.179 0.915 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.691 1.204 RESID 109 (S): H 7.060 7.060 7.916 -0.856 RESID 110 (T): N 113.004 113.004 116.826 -3.822 RESID 110 (T): C 175.876 175.876 175.447 0.429 RESID 110 (T): CA 59.162 59.162 61.644 -2.482 RESID 110 (T): CB 70.769 70.769 70.221 0.548 RESID 110 (T): H 8.787 8.787 8.328 0.459 RESID 111 (L): N 122.967 122.967 125.727 -2.760 RESID 111 (L): C 178.174 178.174 178.192 -0.018 RESID 111 (L): CA 56.860 56.860 58.174 -1.314 RESID 111 (L): CB 39.984 39.984 41.514 -1.530 RESID 111 (L): H 8.741 8.741 8.600 0.141 RESID 112 (Q): N 116.024 116.024 117.819 -1.795 RESID 112 (Q): C 179.694 179.694 177.910 1.784 RESID 112 (Q): CA 59.104 59.104 59.691 -0.587 RESID 112 (Q): CB 26.831 26.831 27.736 -0.905 RESID 112 (Q): H 8.081 8.081 8.726 -0.645 RESID 113 (E): N 121.141 121.141 118.616 2.525 RESID 113 (E): C 177.759 177.759 179.049 -1.290 RESID 113 (E): CA 58.358 58.358 59.328 -0.970 RESID 113 (E): CB 28.283 28.283 28.647 -0.364 RESID 113 (E): H 7.593 7.593 8.474 -0.881 RESID 114 (Q): N 118.198 118.198 119.590 -1.392 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.371 0.212 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.198 -0.265 RESID 115 (I): N 118.448 118.448 120.044 -1.596 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.965 0.190 RESID 115 (I): CB 37.279 37.279 37.737 -0.458 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.981 3.321 RESID 116 (G): C 176.050 176.050 176.771 -0.721 RESID 116 (G): CA 46.771 46.771 46.913 -0.142 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.459 -1.583 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.689 1.932 RESID 117 (W): CB 26.857 26.857 29.307 -2.450 RESID 117 (W): H 8.199 8.199 8.042 0.157 RESID 118 (M): N 116.528 116.528 117.686 -1.158 RESID 118 (M): C 177.384 177.384 177.269 0.115 RESID 118 (M): CA 59.275 59.275 58.838 0.437 RESID 118 (M): CB 33.959 33.959 33.056 0.903 RESID 118 (M): H 8.442 8.442 8.351 0.091 RESID 119 (T): N 105.036 105.036 109.361 -4.325 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.667 60.667 61.495 -0.828 RESID 119 (T): CB 69.513 69.513 69.631 -0.118 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.725 0.103 RESID 120 (H): CA 56.865 56.865 57.158 -0.293 RESID 120 (H): CB 28.064 28.064 31.158 -3.094 RESID 120 (H): H 7.160 7.160 7.756 -0.596 RESID 121 (N): N 119.862 119.862 120.549 -0.687 RESID 121 (N): C 172.676 172.676 173.952 -1.276 RESID 121 (N): CA 48.832 48.832 51.233 -2.401 RESID 121 (N): CB 39.097 39.097 38.429 0.668 RESID 121 (N): H 7.310 7.310 7.744 -0.434 RESID 123 (P): C 177.534 177.534 176.300 1.234 RESID 123 (P): CA 63.741 63.741 63.257 0.484 RESID 123 (P): CB 31.775 31.775 32.221 -0.447 RESID 124 (I): N 122.925 122.925 122.359 0.566 RESID 124 (I): C 176.283 176.283 174.706 1.577 RESID 124 (I): CA 58.730 58.730 58.059 0.671 RESID 124 (I): CB 37.233 37.233 38.397 -1.164 RESID 124 (I): H 8.174 8.174 8.555 -0.381 RESID 125 (P): C 176.868 176.868 176.957 -0.089 RESID 125 (P): CA 62.385 62.385 62.004 0.381 RESID 125 (P): CB 27.782 27.782 30.043 -2.261 RESID 126 (V): N 116.272 116.272 119.092 -2.820 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.548 -0.179 RESID 126 (V): CB 29.835 29.835 30.666 -0.831 RESID 126 (V): H 8.968 8.968 8.049 0.919 RESID 127 (G): N 106.453 106.453 108.295 -1.842 RESID 127 (G): C 174.703 174.703 175.629 -0.926 RESID 127 (G): CA 46.759 46.759 47.250 -0.491 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.049 -0.390 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.967 -1.164 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.078 1.441 RESID 129 (I): C 176.160 176.160 177.305 -1.145 RESID 129 (I): CA 64.796 64.796 64.944 -0.148 RESID 129 (I): CB 37.048 37.048 37.547 -0.499 RESID 129 (I): H 7.994 7.994 7.933 0.061 RESID 130 (Y): N 117.160 117.160 119.458 -2.298 RESID 130 (Y): C 178.253 178.253 177.083 1.170 RESID 130 (Y): CA 55.169 55.169 59.829 -4.660 RESID 130 (Y): CB 35.832 35.832 37.791 -1.960 RESID 130 (Y): H 7.161 7.161 7.628 -0.467 RESID 131 (K): N 116.788 116.788 119.492 -2.704 RESID 131 (K): C 177.725 177.725 178.569 -0.844 RESID 131 (K): CA 59.987 59.987 59.772 0.215 RESID 131 (K): CB 31.065 31.065 32.163 -1.099 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.649 -1.623 RESID 132 (R): C 179.174 179.174 178.749 0.425 RESID 132 (R): CA 59.443 59.443 59.576 -0.133 RESID 132 (R): CB 28.352 28.352 30.019 -1.667 RESID 132 (R): H 7.443 7.443 7.767 -0.324 RESID 133 (W): N 122.221 122.221 118.541 3.680 RESID 133 (W): C 178.412 178.412 178.932 -0.520 RESID 133 (W): CA 57.964 57.964 58.847 -0.883 RESID 133 (W): CB 28.473 28.473 28.584 -0.111 RESID 133 (W): H 7.838 7.838 7.535 0.303 RESID 134 (I): N 119.651 119.651 119.991 -0.340 RESID 134 (I): C 178.206 178.206 178.248 -0.042 RESID 134 (I): CA 64.967 64.967 65.768 -0.801 RESID 134 (I): CB 36.899 36.899 37.441 -0.542 RESID 134 (I): H 8.356 8.356 7.900 0.456 RESID 135 (I): N 121.563 121.563 120.000 1.563 RESID 135 (I): C 178.458 178.458 178.070 0.388 RESID 135 (I): CA 65.746 65.746 65.355 0.392 RESID 135 (I): CB 36.587 36.587 37.679 -1.092 RESID 135 (I): H 8.721 8.721 8.113 0.608 RESID 136 (L): N 122.910 122.910 120.901 2.009 RESID 136 (L): C 180.667 180.667 178.822 1.845 RESID 136 (L): CA 58.362 58.362 58.028 0.334 RESID 136 (L): CB 40.278 40.278 41.363 -1.085 RESID 136 (L): H 8.195 8.195 8.205 -0.010 RESID 137 (G): N 108.300 108.300 106.751 1.549 RESID 137 (G): C 175.559 175.559 176.113 -0.554 RESID 137 (G): CA 47.114 47.114 47.139 -0.025 RESID 137 (G): H 8.104 8.104 7.979 0.125 RESID 138 (L): N 123.101 123.101 122.532 0.569 RESID 138 (L): C 178.850 178.850 178.618 0.232 RESID 138 (L): CA 57.568 57.568 57.732 -0.164 RESID 138 (L): CB 40.986 40.986 41.578 -0.592 RESID 138 (L): H 9.333 9.333 8.313 1.020 RESID 139 (N): N 117.852 117.852 117.628 0.224 RESID 139 (N): C 177.742 177.742 177.316 0.426 RESID 139 (N): CA 56.533 56.533 56.495 0.038 RESID 139 (N): CB 38.540 38.540 38.329 0.211 RESID 139 (N): H 8.600 8.600 8.299 0.301 RESID 140 (K): N 119.693 119.693 120.501 -0.808 RESID 140 (K): C 178.941 178.941 178.991 -0.050 RESID 140 (K): CA 59.532 59.532 58.431 1.101 RESID 140 (K): CB 31.590 31.590 31.960 -0.370 RESID 140 (K): H 7.498 7.498 7.528 -0.030 RESID 141 (I): N 120.496 120.496 120.426 0.070 RESID 141 (I): C 178.242 178.242 177.425 0.817 RESID 141 (I): CA 64.715 64.715 65.492 -0.777 RESID 141 (I): CB 37.361 37.361 38.027 -0.666 RESID 141 (I): H 7.830 7.830 7.795 0.035 RESID 142 (V): N 118.907 118.907 120.954 -2.047 RESID 142 (V): C 178.837 178.837 177.553 1.284 RESID 142 (V): CA 65.073 65.073 65.902 -0.829 RESID 142 (V): CB 30.815 30.815 31.994 -1.179 RESID 142 (V): H 8.405 8.405 8.170 0.235 RESID 143 (R): N 118.053 118.053 116.728 1.325 RESID 143 (R): C 177.905 177.905 177.730 0.175 RESID 143 (R): CA 57.985 57.985 58.328 -0.343 RESID 143 (R): CB 29.022 29.022 30.239 -1.217 RESID 143 (R): H 7.497 7.497 7.867 -0.370 RESID 144 (M): N 117.938 117.938 116.667 1.271 RESID 144 (M): C 177.038 177.038 176.500 0.538 RESID 144 (M): CA 57.002 57.002 57.715 -0.713 RESID 144 (M): CB 31.937 31.937 33.587 -1.649 RESID 144 (M): H 7.794 7.794 7.467 0.327 RESID 145 (Y): N 117.996 117.996 114.220 3.776 RESID 145 (Y): C 175.823 175.823 175.834 -0.011 RESID 145 (Y): CA 58.392 58.392 60.199 -1.807 RESID 145 (Y): CB 38.055 38.055 36.663 1.392 RESID 145 (Y): H 7.957 7.957 8.220 -0.263 RESID 146 (S): N 117.703 117.703 116.924 0.779 RESID 146 (S): CA 55.843 55.843 56.374 -0.531 RESID 146 (S): CB 62.819 62.819 64.424 -1.605 RESID 146 (S): H 7.816 7.816 8.025 -0.209 RESID 147 (P): C 177.307 177.307 175.694 1.613 RESID 147 (P): CA 62.982 62.982 62.988 -0.006 RESID 147 (P): CB 31.105 31.105 32.644 -1.539 RESID 148 (T): N 114.189 114.189 112.791 1.398 RESID 148 (T): C 174.384 174.384 173.100 1.284 RESID 148 (T): CA 61.754 61.754 61.404 0.350 RESID 148 (T): CB 69.126 69.126 70.393 -1.267 RESID 148 (T): H 8.243 8.243 7.666 0.577 RESID 149 (S): N 118.039 118.039 118.780 -0.741 RESID 149 (S): C 176.049 176.049 172.396 3.653 RESID 149 (S): CA 57.084 57.084 58.935 -1.851 RESID 149 (S): CB 63.773 63.773 63.389 0.384 RESID 149 (S): H 8.209 8.209 8.563 -0.354 RESID 150 (I): N 123.218 123.218 123.340 -0.122 RESID 150 (I): C 175.838 175.838 174.843 0.995 RESID 150 (I): CA 61.409 61.409 61.656 -0.247 RESID 150 (I): CB 37.304 37.304 37.411 -0.107 RESID 150 (I): H 8.462 8.462 8.240 0.222 RESID 151 (L): N 120.025 120.025 123.754 -3.729 RESID 151 (L): C 177.716 177.716 176.493 1.223 RESID 151 (L): CA 56.064 56.064 57.567 -1.503 RESID 151 (L): CB 40.557 40.557 41.417 -0.860 RESID 151 (L): H 7.571 7.571 8.076 -0.505 RESID 152 (D): N 116.908 116.908 112.971 3.937 RESID 152 (D): C 175.895 175.895 175.656 0.239 RESID 152 (D): CA 53.746 53.746 53.090 0.656 RESID 152 (D): CB 41.286 41.286 40.096 1.190 RESID 152 (D): H 7.630 7.630 8.334 -0.704 RESID 153 (I): N 122.319 122.319 123.923 -1.604 RESID 153 (I): C 173.853 173.853 174.780 -0.927 RESID 153 (I): CA 59.638 59.638 60.863 -1.225 RESID 153 (I): CB 34.747 34.747 35.802 -1.055 RESID 153 (I): H 7.403 7.403 7.524 -0.121 RESID 154 (R): N 124.387 124.387 126.115 -1.728 RESID 154 (R): C 175.827 175.827 175.109 0.718 RESID 154 (R): CA 53.765 53.765 53.970 -0.205 RESID 154 (R): CB 31.680 31.680 32.722 -1.042 RESID 154 (R): H 8.139 8.139 7.902 0.237 RESID 155 (Q): N 127.249 127.249 125.495 1.754 RESID 155 (Q): C 177.138 177.138 176.273 0.865 RESID 155 (Q): CA 55.402 55.402 56.192 -0.790 RESID 155 (Q): CB 26.369 26.369 29.022 -2.653 RESID 155 (Q): H 7.672 7.672 7.671 0.001 RESID 156 (G): N 116.938 116.938 113.552 3.386 RESID 156 (G): C 173.487 173.487 174.878 -1.391 RESID 156 (G): CA 44.636 44.636 43.372 1.264 RESID 156 (G): H 9.758 9.758 8.902 0.856 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.686 0.544 RESID 157 (P): CB 29.734 29.734 32.163 -2.429 RESID 158 (K): N 115.461 115.461 117.073 -1.612 RESID 158 (K): C 175.647 175.647 175.815 -0.168 RESID 158 (K): CA 53.583 53.583 55.265 -1.682 RESID 158 (K): CB 31.253 31.253 33.157 -1.904 RESID 158 (K): H 8.450 8.450 8.009 0.441 RESID 159 (E): N 126.095 126.095 121.516 4.579 RESID 159 (E): C 174.613 174.613 174.851 -0.238 RESID 159 (E): CA 53.043 53.043 53.675 -0.632 RESID 159 (E): CB 30.960 30.960 30.346 0.614 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.220 -0.239 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.889 3.398 RESID 161 (F): C 176.802 176.802 176.923 -0.121 RESID 161 (F): CA 62.535 62.535 62.393 0.142 RESID 161 (F): CB 38.448 38.448 39.761 -1.312 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.499 -1.487 RESID 162 (R): C 177.306 177.306 177.815 -0.509 RESID 162 (R): CA 59.309 59.309 59.109 0.200 RESID 162 (R): CB 28.973 28.973 29.013 -0.040 RESID 162 (R): H 8.971 8.971 8.279 0.692 RESID 163 (D): N 119.311 119.311 120.264 -0.953 RESID 163 (D): C 178.200 178.200 177.701 0.499 RESID 163 (D): CA 56.674 56.674 56.538 0.136 RESID 163 (D): CB 39.404 39.404 40.770 -1.366 RESID 163 (D): H 6.904 6.904 7.728 -0.824 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.616 -1.789 RESID 164 (Y): CA 59.022 59.022 60.900 -1.878 RESID 164 (Y): CB 37.334 37.334 38.221 -0.887 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.886 1.565 RESID 165 (V): C 177.809 177.809 177.710 0.099 RESID 165 (V): CA 65.890 65.890 66.815 -0.925 RESID 165 (V): CB 30.516 30.516 31.092 -0.576 RESID 165 (V): H 8.199 8.199 7.984 0.215 RESID 166 (D): N 117.911 117.911 119.451 -1.540 RESID 166 (D): C 178.810 178.810 178.607 0.203 RESID 166 (D): CA 57.211 57.211 57.398 -0.187 RESID 166 (D): CB 40.419 40.419 40.593 -0.174 RESID 166 (D): H 7.436 7.436 7.765 -0.329 RESID 167 (R): N 119.417 119.417 119.462 -0.045 RESID 167 (R): C 178.956 178.956 178.868 0.088 RESID 167 (R): CA 59.500 59.500 58.853 0.647 RESID 167 (R): CB 29.748 29.748 29.809 -0.061 RESID 167 (R): H 7.846 7.846 7.919 -0.073 RESID 168 (F): N 124.802 124.802 121.720 3.082 RESID 168 (F): C 177.173 177.173 177.036 0.137 RESID 168 (F): CA 61.738 61.738 61.913 -0.175 RESID 168 (F): CB 38.397 38.397 38.766 -0.369 RESID 168 (F): H 8.937 8.937 8.582 0.355 RESID 169 (Y): N 116.773 116.773 119.520 -2.747 RESID 169 (Y): C 178.933 178.933 177.340 1.593 RESID 169 (Y): CA 62.795 62.795 61.821 0.974 RESID 169 (Y): CB 36.463 36.463 38.603 -2.140 RESID 169 (Y): H 8.588 8.588 8.724 -0.136 RESID 170 (K): N 121.137 121.137 119.605 1.532 RESID 170 (K): C 179.460 179.460 178.976 0.484 RESID 170 (K): CA 59.469 59.469 59.875 -0.406 RESID 170 (K): CB 31.416 31.416 32.322 -0.906 RESID 170 (K): H 8.188 8.188 8.351 -0.163 RESID 171 (T): N 117.164 117.164 116.306 0.858 RESID 171 (T): C 175.757 175.757 176.552 -0.795 RESID 171 (T): CA 65.985 65.985 66.127 -0.142 RESID 171 (T): CB 67.866 67.866 68.631 -0.765 RESID 171 (T): H 7.593 7.593 7.864 -0.271 RESID 172 (L): N 122.652 122.652 122.608 0.044 RESID 172 (L): C 178.272 178.272 178.035 0.237 RESID 172 (L): CA 57.093 57.093 57.444 -0.351 RESID 172 (L): CB 41.061 41.061 41.402 -0.341 RESID 172 (L): H 7.822 7.822 8.056 -0.234 RESID 173 (R): N 116.836 116.836 117.955 -1.119 RESID 173 (R): C 177.861 177.861 177.630 0.231 RESID 173 (R): CA 57.454 57.454 58.300 -0.846 RESID 173 (R): CB 28.836 28.836 29.744 -0.908 RESID 173 (R): H 7.868 7.868 7.904 -0.036 RESID 174 (A): N 122.072 122.072 119.034 3.038 RESID 174 (A): C 178.754 178.754 177.244 1.510 RESID 174 (A): CA 53.140 53.140 52.319 0.821 RESID 174 (A): CB 17.696 17.696 19.122 -1.426 RESID 174 (A): H 7.502 7.502 7.259 0.243 RESID 175 (E): N 118.608 118.608 119.346 -0.738 RESID 175 (E): CA 56.862 56.862 55.535 1.327 RESID 175 (E): CB 29.061 29.061 30.518 -1.457 RESID 175 (E): H 7.891 7.891 7.370 0.521 RESID 176 (Q): C 176.010 176.010 174.662 1.348 RESID 176 (Q): CA 55.871 55.871 54.885 0.986 RESID 176 (Q): CB 27.612 27.612 27.055 0.557 RESID 177 (A): N 123.211 123.211 124.800 -1.589 RESID 177 (A): C 177.935 177.935 175.737 2.198 RESID 177 (A): CA 52.492 52.492 50.800 1.692 RESID 177 (A): CB 18.267 18.267 21.252 -2.985 RESID 177 (A): H 7.910 7.910 7.714 0.196 RESID 178 (S): N 114.405 114.405 114.416 -0.011 RESID 178 (S): C 174.829 174.829 176.435 -1.606 RESID 178 (S): CA 57.818 57.818 58.005 -0.187 RESID 178 (S): CB 63.324 63.324 64.348 -1.024 RESID 178 (S): H 8.050 8.050 8.306 -0.256 RESID 179 (Q): N 121.601 121.601 122.620 -1.019 RESID 179 (Q): CA 56.477 56.477 59.208 -2.731 RESID 179 (Q): CB 28.612 28.612 28.690 -0.078 RESID 179 (Q): H 8.387 8.387 8.958 -0.571 RESID 182 (K): C 177.038 177.038 178.844 -1.806 RESID 183 (N): N 119.440 119.440 118.914 0.526 RESID 183 (N): C 175.535 175.535 177.101 -1.566 RESID 183 (N): CA 53.510 53.510 56.071 -2.561 RESID 183 (N): CB 38.063 38.063 38.293 -0.230 RESID 183 (N): H 8.361 8.361 8.315 0.046 RESID 184 (A): N 123.874 123.874 122.126 1.748 RESID 184 (A): C 178.395 178.395 179.460 -1.065 RESID 184 (A): CA 53.252 53.252 55.093 -1.841 RESID 184 (A): CB 18.013 18.013 18.300 -0.287 RESID 184 (A): H 8.113 8.113 7.631 0.482 RESID 185 (A): N 122.374 122.374 121.257 1.117 RESID 185 (A): C 179.011 179.011 179.392 -0.381 RESID 185 (A): CA 52.991 52.991 55.592 -2.601 RESID 185 (A): CB 17.509 17.509 18.458 -0.949 RESID 185 (A): H 8.228 8.228 7.861 0.367 RESID 186 (T): N 114.868 114.868 111.388 3.480 RESID 186 (T): C 175.524 175.524 176.593 -1.069 RESID 186 (T): CA 64.805 64.805 65.904 -1.099 RESID 186 (T): CB 68.599 68.599 68.817 -0.218 RESID 186 (T): H 8.065 8.065 8.018 0.047 RESID 187 (E): N 120.429 120.429 121.066 -0.637 RESID 187 (E): C 177.966 177.966 177.772 0.194 RESID 187 (E): CA 59.121 59.121 58.602 0.519 RESID 187 (E): CB 28.388 28.388 30.294 -1.905 RESID 187 (E): H 8.501 8.501 8.158 0.343 RESID 188 (T): N 113.138 113.138 110.005 3.133 RESID 188 (T): C 176.432 176.432 175.875 0.557 RESID 188 (T): CA 64.518 64.518 63.374 1.144 RESID 188 (T): CB 68.412 68.412 70.461 -2.049 RESID 188 (T): H 7.655 7.655 8.185 -0.530 RESID 189 (L): N 123.675 123.675 124.833 -1.158 RESID 189 (L): C 177.464 177.464 177.720 -0.256 RESID 189 (L): CA 57.020 57.020 57.954 -0.934 RESID 189 (L): CB 41.061 41.061 41.761 -0.700 RESID 189 (L): H 7.774 7.774 7.779 -0.005 RESID 190 (L): N 119.986 119.986 119.344 0.642 RESID 190 (L): C 180.380 180.380 177.880 2.500 RESID 190 (L): CA 57.020 57.020 57.352 -0.332 RESID 190 (L): CB 40.622 40.622 41.233 -0.611 RESID 190 (L): H 7.555 7.555 7.636 -0.081 RESID 191 (V): N 117.204 117.204 114.643 2.561 RESID 191 (V): C 177.419 177.419 178.823 -1.404 RESID 191 (V): CA 65.633 65.633 65.389 0.244 RESID 191 (V): CB 30.956 30.956 31.708 -0.752 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 121.354 -3.944 RESID 192 (Q): C 177.688 177.688 177.710 -0.022 RESID 192 (Q): CA 58.390 58.390 58.570 -0.180 RESID 192 (Q): CB 27.993 27.993 28.629 -0.636 RESID 192 (Q): H 7.833 7.833 8.574 -0.741 RESID 193 (N): N 115.828 115.828 115.275 0.553 RESID 193 (N): C 174.885 174.885 173.973 0.912 RESID 193 (N): CA 52.412 52.412 52.791 -0.379 RESID 193 (N): CB 37.762 37.762 39.220 -1.458 RESID 193 (N): H 7.754 7.754 8.448 -0.694 RESID 194 (A): N 124.973 124.973 122.615 2.358 RESID 194 (A): C 175.707 175.707 176.792 -1.085 RESID 194 (A): CA 51.299 51.299 51.941 -0.642 RESID 194 (A): CB 17.899 17.899 19.625 -1.726 RESID 194 (A): H 7.223 7.223 7.478 -0.255 RESID 195 (N): N 119.681 119.681 119.739 -0.058 RESID 195 (N): C 172.979 172.979 175.367 -2.388 RESID 195 (N): CA 50.977 50.977 52.227 -1.250 RESID 195 (N): CB 34.826 34.826 37.673 -2.847 RESID 195 (N): H 8.998 8.998 8.263 0.735 RESID 196 (P): C 178.957 178.957 178.181 0.776 RESID 196 (P): CA 66.313 66.313 66.032 0.281 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.231 -0.259 RESID 197 (D): C 179.114 179.114 178.261 0.853 RESID 197 (D): CA 56.882 56.882 56.286 0.596 RESID 197 (D): CB 40.323 40.323 40.735 -0.412 RESID 197 (D): H 7.626 7.626 9.208 -1.582 RESID 198 (C): N 116.920 116.920 120.000 -3.080 RESID 198 (C): C 176.548 176.548 176.003 0.545 RESID 198 (C): CA 63.112 63.112 61.541 1.571 RESID 198 (C): CB 27.065 27.065 27.724 -0.659 RESID 198 (C): H 8.484 8.484 7.981 0.503 RESID 199 (K): N 122.047 122.047 121.162 0.885 RESID 199 (K): C 178.115 178.115 178.576 -0.461 RESID 199 (K): CA 60.964 60.964 60.108 0.856 RESID 199 (K): CB 31.374 31.374 32.385 -1.011 RESID 199 (K): H 9.403 9.403 8.598 0.805 RESID 200 (T): N 113.368 113.368 112.646 0.722 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.763 0.456 RESID 200 (T): CB 68.305 68.305 68.411 -0.106 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.422 -1.250 RESID 202 (L): C 180.658 180.658 178.972 1.686 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.415 0.949 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.905 0.392 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.031 -0.522 RESID 204 (A): C 178.811 178.811 177.607 1.204 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.225 -1.659 RESID 205 (L): C 178.468 178.468 177.508 0.960 RESID 205 (L): CA 55.890 55.890 54.101 1.789 RESID 205 (L): CB 41.396 41.396 42.805 -1.409 RESID 205 (L): H 7.325 7.325 7.183 0.142 RESID 206 (G): N 104.977 104.977 107.510 -2.533 RESID 206 (G): C 171.732 171.732 175.022 -3.290 RESID 206 (G): CA 43.912 43.912 44.289 -0.378 RESID 206 (G): H 7.392 7.392 8.398 -1.006 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.103 -1.159 RESID 208 (G): N 109.990 109.990 106.981 3.009 RESID 208 (G): C 174.548 174.548 173.577 0.971 RESID 208 (G): CA 44.911 44.911 44.446 0.466 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 123.978 -0.307 RESID 209 (A): C 177.737 177.737 177.146 0.591 RESID 209 (A): CA 52.003 52.003 52.605 -0.602 RESID 209 (A): CB 18.649 18.649 19.583 -0.934 RESID 209 (A): H 7.060 7.060 7.637 -0.577 RESID 210 (T): N 113.573 113.573 117.108 -3.535 RESID 210 (T): C 175.876 175.876 175.709 0.167 RESID 210 (T): CA 59.969 59.969 61.067 -1.098 RESID 210 (T): CB 70.921 70.921 70.162 0.759 RESID 210 (T): H 8.509 8.509 8.223 0.286 RESID 211 (L): N 122.818 122.818 125.809 -2.991 RESID 211 (L): C 179.156 179.156 178.393 0.763 RESID 211 (L): CA 57.717 57.717 58.346 -0.629 RESID 211 (L): CB 40.094 40.094 41.508 -1.415 RESID 211 (L): H 8.808 8.808 8.731 0.077 RESID 212 (E): N 117.954 117.954 118.408 -0.454 RESID 212 (E): C 179.562 179.562 179.007 0.555 RESID 212 (E): CA 59.912 59.912 60.101 -0.189 RESID 212 (E): CB 28.175 28.175 28.848 -0.673 RESID 212 (E): H 8.486 8.486 8.945 -0.459 RESID 213 (E): N 120.923 120.923 119.152 1.771 RESID 213 (E): C 180.145 180.145 179.219 0.926 RESID 213 (E): CA 59.008 59.008 59.351 -0.343 RESID 213 (E): CB 28.702 28.702 29.329 -0.627 RESID 213 (E): H 7.686 7.686 7.445 0.241 RESID 214 (M): N 120.367 120.367 119.093 1.274 RESID 214 (M): C 177.479 177.479 178.404 -0.925 RESID 214 (M): CA 59.799 59.799 59.762 0.037 RESID 214 (M): CB 32.189 32.189 32.680 -0.491 RESID 214 (M): H 8.438 8.438 8.436 0.002 RESID 215 (M): N 117.265 117.265 119.321 -2.056 RESID 215 (M): C 179.727 179.727 178.151 1.576 RESID 215 (M): CA 58.940 58.940 58.578 0.362 RESID 215 (M): CB 31.807 31.807 32.104 -0.297 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 114.947 2.118 RESID 216 (T): C 176.723 176.723 177.259 -0.536 RESID 216 (T): CA 66.075 66.075 66.569 -0.494 RESID 216 (T): CB 68.120 68.120 68.615 -0.495 RESID 216 (T): H 8.238 8.238 7.987 0.251 RESID 217 (A): N 123.284 123.284 124.568 -1.284 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.525 -0.499 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.311 -4.993 RESID 218 (C): C 175.569 175.569 174.054 1.515 RESID 218 (C): CA 59.945 59.945 57.884 2.061 RESID 218 (C): CB 27.627 27.627 28.196 -0.569 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.584 0.965 RESID 219 (Q): C 176.515 176.515 176.309 0.206 RESID 219 (Q): CA 57.863 57.863 57.309 0.554 RESID 219 (Q): CB 27.685 27.685 28.906 -1.221 RESID 219 (Q): H 7.437 7.437 7.429 0.008 RESID 220 (G): N 110.115 110.115 114.014 -3.899 RESID 220 (G): C 174.546 174.546 174.049 0.497 RESID 220 (G): CA 44.931 44.931 45.418 -0.487 RESID 220 (G): H 8.555 8.555 8.702 -0.147 N HA C CA CB H RESID 3 (V): -0.398 ----- -0.288 -1.823 -2.160 -0.108 RESID 4 (Q): 0.702 ----- 1.022 0.127 -0.801 -0.259 RESID 5 (N): 0.993 ----- 0.011 -3.434 -0.936 -0.068 RESID 6 (L): -2.879 ----- 1.359 -0.240 -1.432 -0.468 RESID 7 (Q): -1.579 ----- -0.082 0.246 -0.507 -0.456 RESID 8 (G): 0.643 ----- 0.242 -0.062 ----- 0.465 RESID 9 (Q): 1.034 ----- -0.333 -1.204 -0.675 -0.184 RESID 10 (M): -1.540 ----- -0.053 -0.702 -0.710 -0.216 RESID 11 (V): -3.637 ----- -0.045 0.283 -1.631 0.048 RESID 12 (H): -1.269 ----- ----- 0.764 0.923 0.140 RESID 13 (Q): -0.886 ----- -0.006 -0.441 0.600 0.163 RESID 14 (A): -2.932 ----- 0.120 -0.539 -1.582 -0.097 RESID 15 (I): -0.351 ----- -1.856 -0.240 -0.674 -0.265 RESID 16 (S): 1.209 ----- -0.006 -0.873 -1.185 -0.022 RESID 17 (P): ----- ----- 0.618 -0.382 -0.714 ----- RESID 18 (R): -0.031 ----- 0.677 -0.175 -0.597 0.254 RESID 19 (T): 1.117 ----- -0.747 -1.124 -0.713 0.228 RESID 20 (L): 0.046 ----- -0.283 -0.773 -1.270 -0.458 RESID 21 (N): -1.277 ----- -0.113 -0.917 -0.547 0.177 RESID 22 (A): -1.225 ----- ----- -0.691 -0.720 -0.344 RESID 23 (W): ----- ----- -2.211 -2.100 -0.542 ----- RESID 24 (V): 0.045 ----- 0.413 0.008 -0.557 0.080 RESID 25 (K): -3.461 ----- 0.043 -1.039 -1.540 0.171 RESID 26 (V): ----- ----- -0.365 -1.195 ----- ----- RESID 27 (V): 1.636 ----- 1.225 -0.858 -0.932 -0.156 RESID 28 (E): 0.994 ----- -0.654 -0.519 -0.556 0.587 RESID 29 (E): -2.170 ----- -0.388 -0.089 -0.359 -0.045 RESID 30 (K): -4.129 ----- 0.940 0.888 1.521 -0.021 RESID 31 (A): 0.026 ----- -3.143 -2.121 -1.851 0.372 RESID 32 (F): -0.091 ----- 0.394 2.784 -1.586 -0.311 RESID 33 (S): -5.208 ----- -1.181 -0.354 0.218 -0.375 RESID 34 (P): ----- ----- 0.186 0.324 -1.019 ----- RESID 35 (E): 0.500 ----- -1.176 -0.662 0.285 -0.271 RESID 36 (V): -2.544 ----- -1.170 -1.526 -0.552 0.150 RESID 37 (I): -0.944 ----- 0.402 0.024 -1.432 -0.090 RESID 38 (P): ----- ----- 1.344 -1.048 -1.762 ----- RESID 39 (M): -0.775 ----- -1.099 0.045 -0.728 -0.593 RESID 40 (F): -0.125 ----- 1.454 -0.236 -1.256 -0.146 RESID 41 (S): 0.227 ----- 0.347 1.129 ----- 0.319 RESID 42 (A): -0.294 ----- 0.116 -0.285 -1.460 0.273 RESID 44 (S): 0.228 ----- 0.549 -0.053 -0.282 -0.199 RESID 45 (E): 1.948 ----- 0.561 0.204 -1.245 -0.176 RESID 46 (G): 3.535 ----- 0.561 0.177 ----- 0.637 RESID 47 (A): -4.618 ----- 1.207 0.661 -0.169 -0.090 RESID 48 (T): -6.663 ----- -0.105 -0.691 0.545 0.628 RESID 49 (P): ----- ----- -1.551 0.428 -1.934 ----- RESID 50 (Q): -0.842 ----- 0.913 0.681 0.072 0.042 RESID 51 (D): 0.073 ----- -0.810 -0.109 0.143 0.192 RESID 52 (L): 0.427 ----- -0.050 -0.352 -2.283 -0.274 RESID 53 (N): 0.720 ----- 0.522 -0.127 -1.760 0.217 RESID 54 (T): 2.165 ----- 0.247 -0.095 -1.199 0.362 RESID 55 (M): 0.092 ----- 0.095 0.381 -0.430 -0.075 RESID 56 (L): 0.053 ----- -0.117 -0.480 -1.185 0.472 RESID 57 (N): -1.017 ----- -0.253 -1.555 -1.169 -0.183 RESID 58 (T): -3.272 ----- -0.981 -1.631 -0.158 -0.348 RESID 59 (V): 5.043 ----- -1.008 2.039 -1.283 -0.211 RESID 60 (G): 2.640 ----- -0.845 -2.370 ----- 0.633 RESID 61 (G): 0.489 ----- -1.469 -1.090 ----- -0.191 RESID 62 (H): -2.778 ----- ----- -0.634 0.568 0.446 RESID 63 (Q): -4.388 ----- 1.225 0.399 -1.546 0.374 RESID 64 (A): 0.063 ----- 1.595 -0.562 -1.026 0.273 RESID 65 (A): 0.298 ----- -0.068 -0.586 -1.021 -0.301 RESID 66 (M): -3.020 ----- 1.388 -2.792 -2.898 -0.148 RESID 67 (Q): 1.274 ----- 0.172 -0.771 -1.934 -0.053 RESID 68 (M): 1.006 ----- 0.749 0.713 -0.145 -0.170 RESID 69 (L): 3.223 ----- -0.472 0.513 -0.424 -0.182 RESID 70 (K): -0.664 ----- 0.154 -0.848 -1.457 -0.041 RESID 71 (E): 1.314 ----- 0.118 -0.048 -0.791 0.235 RESID 72 (T): 0.366 ----- -0.525 -0.391 -0.570 0.079 RESID 73 (I): 0.898 ----- -0.751 -0.713 -0.878 -0.248 RESID 74 (N): -0.670 ----- 1.227 -0.951 -1.319 -0.357 RESID 75 (E): 2.100 ----- 0.813 -0.635 -1.049 0.065 RESID 76 (E): 2.104 ----- 0.973 -0.691 -2.304 -0.001 RESID 77 (A): 3.032 ----- -0.688 -0.432 -1.338 0.311 RESID 78 (A): -0.493 ----- 1.139 -0.401 -1.473 -0.235 RESID 79 (E): 2.007 ----- 0.102 -0.871 -1.250 -0.028 RESID 80 (W): -1.354 ----- 1.631 0.593 -0.866 -0.444 RESID 81 (D): 1.309 ----- 0.168 0.230 -1.432 -0.010 RESID 82 (R): 2.329 ----- -0.454 0.512 -0.430 0.369 RESID 83 (L): -0.557 ----- -0.457 -1.735 -0.769 -0.172 RESID 84 (H): 1.666 ----- ----- -0.065 -2.308 -0.129 RESID 85 (P): ----- ----- 0.437 0.228 -1.283 ----- RESID 86 (V): 1.029 ----- 0.936 -0.908 -0.251 -0.126 RESID 87 (H): -0.073 ----- ----- -0.053 -1.623 0.318 RESID 88 (A): -0.688 ----- -0.407 -0.691 -1.084 -0.071 RESID 89 (G): 0.131 ----- -1.721 -0.110 ----- -0.300 RESID 90 (P): ----- ----- 0.654 0.043 -1.216 ----- RESID 91 (I): 0.102 ----- -0.351 -0.047 -0.189 0.042 RESID 92 (A): 0.151 ----- -1.900 -0.868 -1.443 -0.102 RESID 93 (P): ----- ----- 0.983 -0.872 -1.246 ----- RESID 94 (G): 8.576 ----- 0.322 -0.043 ----- 0.480 RESID 95 (Q): 1.496 ----- 0.057 -0.192 -2.561 -0.100 RESID 96 (M): 1.310 ----- 0.626 0.029 -1.661 0.012 RESID 97 (R): -2.904 ----- -0.959 -1.694 -2.359 0.082 RESID 98 (E): -1.584 ----- -0.461 -1.036 -0.876 -0.089 RESID 99 (P): ----- ----- 0.856 0.211 ----- ----- RESID 100 (R): 1.712 ----- -0.007 -2.391 -2.144 1.145 RESID 101 (G): 7.934 ----- -0.011 0.627 ----- 2.362 RESID 102 (S): -0.467 ----- 1.117 -0.709 -1.002 0.777 RESID 103 (D): -0.463 ----- 1.716 -0.611 0.226 -0.044 RESID 104 (I): 7.077 ----- -3.804 1.291 -1.721 -0.091 RESID 105 (A): -5.703 ----- -0.327 -1.536 -1.548 -0.653 RESID 106 (G): -4.334 ----- -1.768 -0.816 ----- -0.371 RESID 107 (T): -1.351 ----- 1.226 -1.476 -0.744 0.235 RESID 108 (T): -5.410 ----- -0.707 -1.142 -0.908 -0.518 RESID 109 (S): -3.601 ----- 0.915 -3.588 1.204 -0.856 RESID 110 (T): -3.822 ----- 0.429 -2.482 0.548 0.459 RESID 111 (L): -2.760 ----- -0.018 -1.314 -1.530 0.141 RESID 112 (Q): -1.795 ----- 1.784 -0.587 -0.905 -0.645 RESID 113 (E): 2.525 ----- -1.290 -0.970 -0.364 -0.881 RESID 114 (Q): -1.392 ----- -0.534 0.212 -1.973 -0.265 RESID 115 (I): -1.596 ----- 1.406 0.190 -0.458 -0.071 RESID 116 (G): 3.321 ----- -0.721 -0.142 ----- -0.123 RESID 117 (W): -1.583 ----- 0.698 1.932 -2.450 0.157 RESID 118 (M): -1.158 ----- 0.115 0.437 0.903 0.091 RESID 119 (T): -4.325 ----- -0.762 -0.828 -0.118 -0.006 RESID 120 (H): 0.103 ----- ----- -0.293 -3.094 -0.596 RESID 121 (N): -0.687 ----- -1.276 -2.401 0.668 -0.434 RESID 123 (P): ----- ----- 1.234 0.484 -0.447 ----- RESID 124 (I): 0.566 ----- 1.577 0.671 -1.164 -0.381 RESID 125 (P): ----- ----- -0.089 0.381 -2.261 ----- RESID 126 (V): -2.820 ----- -0.636 -0.179 -0.831 0.919 RESID 127 (G): -1.842 ----- -0.926 -0.491 ----- -0.709 RESID 128 (E): -0.390 ----- 0.777 -1.164 -1.052 -0.082 RESID 129 (I): 1.441 ----- -1.145 -0.148 -0.499 0.061 RESID 130 (Y): -2.298 ----- 1.170 -4.660 -1.960 -0.467 RESID 131 (K): -2.704 ----- -0.844 0.215 -1.099 0.077 RESID 132 (R): -1.623 ----- 0.425 -0.133 -1.667 -0.324 RESID 133 (W): 3.680 ----- -0.520 -0.883 -0.111 0.303 RESID 134 (I): -0.340 ----- -0.042 -0.801 -0.542 0.456 RESID 135 (I): 1.563 ----- 0.388 0.392 -1.092 0.608 RESID 136 (L): 2.009 ----- 1.845 0.334 -1.085 -0.010 RESID 137 (G): 1.549 ----- -0.554 -0.025 ----- 0.125 RESID 138 (L): 0.569 ----- 0.232 -0.164 -0.592 1.020 RESID 139 (N): 0.224 ----- 0.426 0.038 0.211 0.301 RESID 140 (K): -0.808 ----- -0.050 1.101 -0.370 -0.030 RESID 141 (I): 0.070 ----- 0.817 -0.777 -0.666 0.035 RESID 142 (V): -2.047 ----- 1.284 -0.829 -1.179 0.235 RESID 143 (R): 1.325 ----- 0.175 -0.343 -1.217 -0.370 RESID 144 (M): 1.271 ----- 0.538 -0.713 -1.649 0.327 RESID 145 (Y): 3.776 ----- -0.011 -1.807 1.392 -0.263 RESID 146 (S): 0.779 ----- ----- -0.531 -1.605 -0.209 RESID 147 (P): ----- ----- 1.613 -0.006 -1.539 ----- RESID 148 (T): 1.398 ----- 1.284 0.350 -1.267 0.577 RESID 149 (S): -0.741 ----- 3.653 -1.851 0.384 -0.354 RESID 150 (I): -0.122 ----- 0.995 -0.247 -0.107 0.222 RESID 151 (L): -3.729 ----- 1.223 -1.503 -0.860 -0.505 RESID 152 (D): 3.937 ----- 0.239 0.656 1.190 -0.704 RESID 153 (I): -1.604 ----- -0.927 -1.225 -1.055 -0.121 RESID 154 (R): -1.728 ----- 0.718 -0.205 -1.042 0.237 RESID 155 (Q): 1.754 ----- 0.865 -0.790 -2.653 0.001 RESID 156 (G): 3.386 ----- -1.391 1.264 ----- 0.856 RESID 157 (P): ----- ----- -0.487 0.544 -2.429 ----- RESID 158 (K): -1.612 ----- -0.168 -1.682 -1.904 0.441 RESID 159 (E): 4.579 ----- -0.238 -0.632 0.614 -0.621 RESID 160 (P): ----- ----- 0.597 -0.239 -0.571 ----- RESID 161 (F): 3.398 ----- -0.121 0.142 -1.312 0.227 RESID 162 (R): -1.487 ----- -0.509 0.200 -0.040 0.692 RESID 163 (D): -0.953 ----- 0.499 0.136 -1.366 -0.824 RESID 164 (Y): 2.935 ----- -1.789 -1.878 -0.887 -0.079 RESID 165 (V): 1.565 ----- 0.099 -0.925 -0.576 0.215 RESID 166 (D): -1.540 ----- 0.203 -0.187 -0.174 -0.329 RESID 167 (R): -0.045 ----- 0.088 0.647 -0.061 -0.073 RESID 168 (F): 3.082 ----- 0.137 -0.175 -0.369 0.355 RESID 169 (Y): -2.747 ----- 1.593 0.974 -2.140 -0.136 RESID 170 (K): 1.532 ----- 0.484 -0.406 -0.906 -0.163 RESID 171 (T): 0.858 ----- -0.795 -0.142 -0.765 -0.271 RESID 172 (L): 0.044 ----- 0.237 -0.351 -0.341 -0.234 RESID 173 (R): -1.119 ----- 0.231 -0.846 -0.908 -0.036 RESID 174 (A): 3.038 ----- 1.510 0.821 -1.426 0.243 RESID 175 (E): -0.738 ----- ----- 1.327 -1.457 0.521 RESID 176 (Q): ----- ----- 1.348 0.986 0.557 ----- RESID 177 (A): -1.589 ----- 2.198 1.692 -2.985 0.196 RESID 178 (S): -0.011 ----- -1.606 -0.187 -1.024 -0.256 RESID 179 (Q): -1.019 ----- ----- -2.731 -0.078 -0.571 RESID 182 (K): ----- ----- -1.806 ----- ----- ----- RESID 183 (N): 0.526 ----- -1.566 -2.561 -0.230 0.046 RESID 184 (A): 1.748 ----- -1.065 -1.841 -0.287 0.482 RESID 185 (A): 1.117 ----- -0.381 -2.601 -0.949 0.367 RESID 186 (T): 3.480 ----- -1.069 -1.099 -0.218 0.047 RESID 187 (E): -0.637 ----- 0.194 0.519 -1.905 0.343 RESID 188 (T): 3.133 ----- 0.557 1.144 -2.049 -0.530 RESID 189 (L): -1.158 ----- -0.256 -0.934 -0.700 -0.005 RESID 190 (L): 0.642 ----- 2.500 -0.332 -0.611 -0.081 RESID 191 (V): 2.561 ----- -1.404 0.244 -0.752 -0.084 RESID 192 (Q): -3.944 ----- -0.022 -0.180 -0.636 -0.741 RESID 193 (N): 0.553 ----- 0.912 -0.379 -1.458 -0.694 RESID 194 (A): 2.358 ----- -1.085 -0.642 -1.726 -0.255 RESID 195 (N): -0.058 ----- -2.388 -1.250 -2.847 0.735 RESID 196 (P): ----- ----- 0.776 0.281 -0.611 ----- RESID 197 (D): -0.259 ----- 0.853 0.596 -0.412 -1.582 RESID 198 (C): -3.080 ----- 0.545 1.571 -0.659 0.503 RESID 199 (K): 0.885 ----- -0.461 0.856 -1.011 0.805 RESID 200 (T): 0.722 ----- -0.140 0.456 -0.106 -0.187 RESID 201 (I): 0.997 ----- 0.118 -0.003 -0.586 -0.341 RESID 202 (L): -1.250 ----- 1.686 -0.626 -0.445 -0.082 RESID 203 (K): 0.949 ----- 1.245 0.392 -1.869 -0.047 RESID 204 (A): -0.522 ----- 1.204 1.149 -1.832 -0.343 RESID 205 (L): -1.659 ----- 0.960 1.789 -1.409 0.142 RESID 206 (G): -2.533 ----- -3.290 -0.378 ----- -1.006 RESID 207 (P): ----- ----- 0.508 -0.901 -1.159 ----- RESID 208 (G): 3.009 ----- 0.971 0.466 ----- 0.371 RESID 209 (A): -0.307 ----- 0.591 -0.602 -0.934 -0.577 RESID 210 (T): -3.535 ----- 0.167 -1.098 0.759 0.286 RESID 211 (L): -2.991 ----- 0.763 -0.629 -1.415 0.077 RESID 212 (E): -0.454 ----- 0.555 -0.189 -0.673 -0.459 RESID 213 (E): 1.771 ----- 0.926 -0.343 -0.627 0.241 RESID 214 (M): 1.274 ----- -0.925 0.037 -0.491 0.002 RESID 215 (M): -2.056 ----- 1.576 0.362 -0.297 0.277 RESID 216 (T): 2.118 ----- -0.536 -0.494 -0.495 0.251 RESID 217 (A): -1.284 ----- 0.992 -0.015 -0.499 -0.276 RESID 218 (C): -4.993 ----- 1.515 2.061 -0.569 -0.343 RESID 219 (Q): 0.965 ----- 0.206 0.554 -1.221 0.008 RESID 220 (G): -3.899 ----- 0.497 -0.487 ----- -0.147 DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 196 Average Difference: 0.077 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 206 Average Difference: -0.103 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 214 Average Difference: 0.360 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 196 Average Difference: 0.928 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 196 Average Difference: 0.007 +/- 0.430 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.088 4.703 RESID 2 (I): C 175.063 175.063 174.690 0.373 RESID 2 (I): CA 60.065 60.065 59.783 0.282 RESID 2 (I): CB 36.867 36.867 41.210 -4.343 RESID 2 (I): H 8.831 8.831 8.023 0.808 RESID 3 (V): N 123.354 123.354 123.768 -0.414 RESID 3 (V): C 173.617 173.617 173.894 -0.277 RESID 3 (V): CA 58.823 58.823 60.665 -1.842 RESID 3 (V): CB 34.329 34.329 36.477 -2.148 RESID 3 (V): H 8.860 8.860 8.979 -0.119 RESID 4 (Q): N 122.481 122.481 121.595 0.886 RESID 4 (Q): C 176.888 176.888 175.978 0.910 RESID 4 (Q): CA 54.550 54.550 54.425 0.126 RESID 4 (Q): CB 29.830 29.830 30.747 -0.917 RESID 4 (Q): H 8.296 8.296 8.573 -0.277 RESID 5 (N): N 124.947 124.947 123.958 0.989 RESID 5 (N): C 177.119 177.119 177.049 0.070 RESID 5 (N): CA 50.735 50.735 53.863 -3.128 RESID 5 (N): CB 38.044 38.044 38.831 -0.787 RESID 5 (N): H 8.826 8.826 8.817 0.009 RESID 6 (L): N 119.183 119.183 121.907 -2.724 RESID 6 (L): C 178.117 178.117 176.793 1.324 RESID 6 (L): CA 56.988 56.988 57.273 -0.285 RESID 6 (L): CB 40.486 40.486 41.905 -1.419 RESID 6 (L): H 8.105 8.105 8.522 -0.417 RESID 7 (Q): N 116.388 116.388 117.983 -1.595 RESID 7 (Q): C 176.227 176.227 176.292 -0.065 RESID 7 (Q): CA 55.791 55.791 55.558 0.233 RESID 7 (Q): CB 27.704 27.704 28.265 -0.561 RESID 7 (Q): H 7.501 7.501 7.954 -0.453 RESID 8 (G): N 108.183 108.183 107.518 0.665 RESID 8 (G): C 174.173 174.173 173.919 0.254 RESID 8 (G): CA 45.064 45.064 45.125 -0.061 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.432 1.055 RESID 9 (Q): C 175.131 175.131 175.434 -0.303 RESID 9 (Q): CA 53.886 53.886 55.062 -1.176 RESID 9 (Q): CB 28.735 28.735 29.412 -0.677 RESID 9 (Q): H 7.851 7.851 8.030 -0.179 RESID 10 (M): N 121.210 121.210 122.658 -1.448 RESID 10 (M): C 175.932 175.932 175.986 -0.054 RESID 10 (M): CA 53.785 53.785 54.358 -0.574 RESID 10 (M): CB 30.347 30.347 31.022 -0.675 RESID 10 (M): H 8.400 8.400 8.613 -0.213 RESID 11 (V): N 120.416 120.416 123.978 -3.562 RESID 11 (V): C 174.205 174.205 174.189 0.016 RESID 11 (V): CA 59.235 59.235 58.953 0.283 RESID 11 (V): CB 34.596 34.596 36.268 -1.672 RESID 11 (V): H 9.040 9.040 8.990 0.050 RESID 12 (H): N 121.909 121.909 123.418 -1.509 RESID 12 (H): CA 56.870 56.870 55.632 1.238 RESID 12 (H): CB 31.668 31.668 30.772 0.896 RESID 12 (H): H 8.642 8.642 8.473 0.169 RESID 13 (Q): N 126.082 126.082 127.044 -0.962 RESID 13 (Q): C 173.720 173.720 173.508 0.212 RESID 13 (Q): CA 53.626 53.626 53.878 -0.252 RESID 13 (Q): CB 31.475 31.475 30.824 0.651 RESID 13 (Q): H 7.896 7.896 7.793 0.103 RESID 14 (A): N 125.781 125.781 128.407 -2.626 RESID 14 (A): C 178.131 178.131 177.976 0.155 RESID 14 (A): CA 51.739 51.739 52.219 -0.480 RESID 14 (A): CB 18.009 18.009 19.585 -1.576 RESID 14 (A): H 8.247 8.247 8.141 0.106 RESID 15 (I): N 121.877 121.877 122.203 -0.326 RESID 15 (I): C 174.650 174.650 176.532 -1.882 RESID 15 (I): CA 61.603 61.603 61.887 -0.284 RESID 15 (I): CB 37.613 37.613 38.292 -0.679 RESID 15 (I): H 8.202 8.202 8.472 -0.270 RESID 16 (S): N 123.697 123.697 122.483 1.214 RESID 16 (S): C 174.298 174.298 174.307 -0.009 RESID 16 (S): CA 55.836 55.836 56.698 -0.862 RESID 16 (S): CB 63.057 63.057 64.234 -1.177 RESID 16 (S): H 8.384 8.384 8.409 -0.025 RESID 17 (P): C 178.827 178.827 178.267 0.560 RESID 17 (P): CA 64.869 64.869 65.263 -0.394 RESID 17 (P): CB 31.142 31.142 31.843 -0.702 RESID 18 (R): N 116.504 116.504 116.557 -0.053 RESID 18 (R): C 179.351 179.351 178.653 0.698 RESID 18 (R): CA 58.833 58.833 58.886 -0.053 RESID 18 (R): CB 28.926 28.926 29.565 -0.639 RESID 18 (R): H 7.897 7.897 7.642 0.255 RESID 19 (T): N 119.908 119.908 118.733 1.175 RESID 19 (T): C 175.817 175.817 176.586 -0.769 RESID 19 (T): CA 65.762 65.762 66.908 -1.146 RESID 19 (T): CB 67.762 67.762 68.491 -0.729 RESID 19 (T): H 7.618 7.618 7.392 0.226 RESID 20 (L): N 121.346 121.346 121.309 0.037 RESID 20 (L): C 178.591 178.591 178.862 -0.271 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.698 -1.272 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.614 -1.283 RESID 21 (N): C 177.526 177.526 177.635 -0.109 RESID 21 (N): CA 55.679 55.679 56.571 -0.892 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.340 0.177 RESID 22 (A): N 122.526 122.526 123.751 -1.225 RESID 22 (A): CA 54.428 54.428 55.116 -0.688 RESID 22 (A): CB 17.409 17.409 18.126 -0.717 RESID 22 (A): H 7.702 7.702 8.044 -0.342 RESID 23 (W): C 175.906 175.906 178.114 -2.208 RESID 23 (W): CA 58.122 58.122 60.193 -2.071 RESID 23 (W): CB 29.341 29.341 29.895 -0.554 RESID 24 (V): N 118.480 118.480 118.389 0.091 RESID 24 (V): C 178.306 178.306 177.885 0.421 RESID 24 (V): CA 66.097 66.097 66.068 0.029 RESID 24 (V): CB 30.675 30.675 31.220 -0.545 RESID 24 (V): H 8.221 8.221 8.137 0.084 RESID 25 (K): N 118.035 118.035 121.495 -3.460 RESID 25 (K): C 178.704 178.704 178.689 0.015 RESID 25 (K): CA 58.386 58.386 59.404 -1.018 RESID 25 (K): CB 30.792 30.792 32.332 -1.540 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.755 -0.286 RESID 26 (V): CA 65.601 65.601 66.832 -1.231 RESID 27 (V): N 120.533 120.533 118.870 1.663 RESID 27 (V): C 179.017 179.017 177.762 1.255 RESID 27 (V): CA 65.302 65.302 66.145 -0.843 RESID 27 (V): CB 29.846 29.846 30.740 -0.894 RESID 27 (V): H 7.246 7.246 7.391 -0.145 RESID 28 (E): N 119.999 119.999 119.075 0.924 RESID 28 (E): C 178.548 178.548 179.217 -0.669 RESID 28 (E): CA 58.829 58.829 59.361 -0.532 RESID 28 (E): CB 28.996 28.996 29.539 -0.543 RESID 28 (E): H 8.163 8.163 7.573 0.590 RESID 29 (E): N 116.358 116.358 118.484 -2.126 RESID 29 (E): C 178.425 178.425 178.821 -0.396 RESID 29 (E): CA 58.042 58.042 58.140 -0.098 RESID 29 (E): CB 29.953 29.953 30.329 -0.376 RESID 29 (E): H 8.002 8.002 8.028 -0.026 RESID 30 (K): N 115.943 115.943 119.966 -4.023 RESID 30 (K): C 176.723 176.723 175.745 0.978 RESID 30 (K): CA 54.979 54.979 54.094 0.885 RESID 30 (K): CB 31.428 31.428 29.925 1.503 RESID 30 (K): H 8.310 8.310 8.317 -0.007 RESID 31 (A): N 123.665 123.665 123.616 0.049 RESID 31 (A): C 174.015 174.015 177.098 -3.083 RESID 31 (A): CA 52.642 52.642 54.723 -2.081 RESID 31 (A): CB 16.588 16.588 18.416 -1.828 RESID 31 (A): H 7.781 7.781 7.389 0.392 RESID 32 (F): N 113.862 113.862 113.929 -0.067 RESID 32 (F): C 174.661 174.661 174.186 0.475 RESID 32 (F): CA 57.609 57.609 54.765 2.844 RESID 32 (F): CB 36.578 36.578 38.098 -1.520 RESID 32 (F): H 7.179 7.179 7.480 -0.301 RESID 33 (S): N 114.864 114.864 119.846 -4.982 RESID 33 (S): C 173.330 173.330 174.765 -1.435 RESID 33 (S): CA 56.575 56.575 56.319 0.256 RESID 33 (S): CB 62.710 62.710 62.940 -0.230 RESID 33 (S): H 7.105 7.105 7.429 -0.324 RESID 34 (P): C 178.587 178.587 178.134 0.453 RESID 34 (P): CA 65.758 65.758 65.359 0.399 RESID 34 (P): CB 30.853 30.853 31.777 -0.924 RESID 35 (E): N 116.240 116.240 115.574 0.666 RESID 35 (E): C 177.344 177.344 178.163 -0.819 RESID 35 (E): CA 58.325 58.325 58.901 -0.576 RESID 35 (E): CB 28.896 28.896 28.440 0.456 RESID 35 (E): H 8.506 8.506 8.420 0.086 RESID 36 (V): N 117.206 117.206 119.737 -2.531 RESID 36 (V): C 176.812 176.812 178.003 -1.191 RESID 36 (V): CA 64.643 64.643 66.162 -1.519 RESID 36 (V): CB 30.708 30.708 31.250 -0.542 RESID 36 (V): H 8.179 8.179 8.015 0.164 RESID 37 (I): N 119.576 119.576 120.518 -0.942 RESID 37 (I): C 175.364 175.364 174.959 0.405 RESID 37 (I): CA 67.294 67.294 67.264 0.030 RESID 37 (I): CB 34.031 34.031 35.462 -1.431 RESID 37 (I): H 7.438 7.438 7.523 -0.085 RESID 38 (P): C 180.208 180.208 178.856 1.352 RESID 38 (P): CA 64.991 64.991 66.033 -1.042 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.413 116.413 117.170 -0.757 RESID 39 (M): C 177.328 177.328 178.436 -1.108 RESID 39 (M): CA 57.774 57.774 57.650 0.124 RESID 39 (M): CB 31.107 31.107 31.782 -0.675 RESID 39 (M): H 7.024 7.024 7.611 -0.587 RESID 40 (F): N 120.989 120.989 121.148 -0.159 RESID 40 (F): C 178.739 178.739 177.324 1.415 RESID 40 (F): CA 61.458 61.458 61.610 -0.152 RESID 40 (F): CB 37.571 37.571 38.782 -1.212 RESID 40 (F): H 8.736 8.736 8.876 -0.140 RESID 41 (S): N 114.834 114.834 114.590 0.244 RESID 41 (S): C 175.784 175.784 175.442 0.342 RESID 41 (S): CA 61.979 61.979 60.847 1.132 RESID 41 (S): H 8.329 8.329 7.999 0.330 RESID 42 (A): N 122.458 122.458 122.746 -0.288 RESID 42 (A): C 180.324 180.324 180.227 0.097 RESID 42 (A): CA 54.372 54.372 54.645 -0.273 RESID 42 (A): CB 17.418 17.418 18.885 -1.467 RESID 42 (A): H 7.710 7.710 7.434 0.276 RESID 44 (S): N 109.668 109.668 109.528 0.140 RESID 44 (S): C 174.789 174.789 174.247 0.542 RESID 44 (S): CA 57.032 57.032 57.070 -0.038 RESID 44 (S): CB 62.801 62.801 63.066 -0.265 RESID 44 (S): H 7.079 7.079 7.286 -0.207 RESID 45 (E): N 125.622 125.622 123.612 2.010 RESID 45 (E): C 178.227 178.227 177.674 0.553 RESID 45 (E): CA 57.752 57.752 57.547 0.205 RESID 45 (E): CB 28.288 28.288 29.544 -1.256 RESID 45 (E): H 7.015 7.015 7.190 -0.175 RESID 46 (G): N 115.828 115.828 112.213 3.615 RESID 46 (G): C 174.318 174.318 173.776 0.542 RESID 46 (G): CA 45.438 45.438 45.272 0.166 RESID 46 (G): H 9.212 9.212 8.568 0.644 RESID 47 (A): N 120.284 120.284 124.902 -4.618 RESID 47 (A): C 178.457 178.457 177.284 1.173 RESID 47 (A): CA 52.699 52.699 52.032 0.667 RESID 47 (A): CB 19.291 19.291 19.437 -0.146 RESID 47 (A): H 7.416 7.416 7.509 -0.093 RESID 48 (T): N 109.449 109.449 115.998 -6.549 RESID 48 (T): C 174.625 174.625 174.723 -0.098 RESID 48 (T): CA 59.499 59.499 60.286 -0.787 RESID 48 (T): CB 68.913 68.913 68.443 0.470 RESID 48 (T): H 8.718 8.718 8.037 0.681 RESID 49 (P): C 176.943 176.943 178.439 -1.496 RESID 49 (P): CA 66.751 66.751 66.393 0.358 RESID 49 (P): CB 29.736 29.736 31.605 -1.869 RESID 50 (Q): N 116.424 116.424 117.471 -1.047 RESID 50 (Q): C 178.919 178.919 177.861 1.058 RESID 50 (Q): CA 59.693 59.693 59.049 0.644 RESID 50 (Q): CB 28.084 28.084 27.942 0.142 RESID 50 (Q): H 8.342 8.342 7.917 0.425 RESID 51 (D): N 120.826 120.826 120.846 -0.020 RESID 51 (D): C 178.224 178.224 179.032 -0.808 RESID 51 (D): CA 57.228 57.228 57.317 -0.089 RESID 51 (D): CB 40.617 40.617 40.455 0.163 RESID 51 (D): H 7.919 7.919 7.683 0.236 RESID 52 (L): N 120.317 120.317 119.788 0.529 RESID 52 (L): C 178.982 178.982 178.954 0.028 RESID 52 (L): CA 57.690 57.690 58.138 -0.448 RESID 52 (L): CB 39.442 39.442 41.753 -2.311 RESID 52 (L): H 8.039 8.039 8.291 -0.252 RESID 53 (N): N 118.163 118.163 117.328 0.835 RESID 53 (N): C 178.149 178.149 177.548 0.601 RESID 53 (N): CA 56.040 56.040 56.028 0.013 RESID 53 (N): CB 36.716 36.716 38.381 -1.665 RESID 53 (N): H 8.595 8.595 8.379 0.216 RESID 54 (T): N 120.183 120.183 118.106 2.077 RESID 54 (T): C 177.093 177.093 176.865 0.228 RESID 54 (T): CA 66.747 66.747 66.882 -0.134 RESID 54 (T): CB 67.605 67.605 68.789 -1.184 RESID 54 (T): H 8.362 8.362 7.988 0.374 RESID 55 (M): N 120.374 120.374 120.284 0.090 RESID 55 (M): C 179.477 179.477 179.391 0.086 RESID 55 (M): CA 59.922 59.922 59.555 0.367 RESID 55 (M): CB 32.091 32.091 32.547 -0.456 RESID 55 (M): H 7.905 7.905 7.984 -0.079 RESID 56 (L): N 121.034 121.034 120.982 0.052 RESID 56 (L): C 178.977 178.977 179.090 -0.113 RESID 56 (L): CA 57.690 57.690 58.168 -0.478 RESID 56 (L): CB 40.223 40.223 41.410 -1.188 RESID 56 (L): H 8.525 8.525 8.059 0.466 RESID 57 (N): N 116.447 116.447 117.480 -1.033 RESID 57 (N): C 177.102 177.102 177.319 -0.217 RESID 57 (N): CA 54.773 54.773 56.331 -1.558 RESID 57 (N): CB 37.490 37.490 38.651 -1.161 RESID 57 (N): H 8.375 8.375 8.556 -0.181 RESID 58 (T): N 111.724 111.724 114.987 -3.263 RESID 58 (T): C 174.958 174.958 175.921 -0.963 RESID 58 (T): CA 63.653 63.653 65.269 -1.616 RESID 58 (T): CB 68.986 68.986 69.135 -0.149 RESID 58 (T): H 7.483 7.483 7.825 -0.342 RESID 59 (V): N 120.153 120.153 115.087 5.066 RESID 59 (V): C 175.994 175.994 176.985 -0.991 RESID 59 (V): CA 62.564 62.564 60.507 2.057 RESID 59 (V): CB 30.523 30.523 31.792 -1.269 RESID 59 (V): H 7.307 7.307 7.502 -0.195 RESID 60 (G): N 113.309 113.309 110.659 2.650 RESID 60 (G): C 174.472 174.472 175.306 -0.834 RESID 60 (G): CA 44.892 44.892 47.252 -2.360 RESID 60 (G): H 8.197 8.197 7.552 0.645 RESID 61 (G): N 108.981 108.981 108.490 0.491 RESID 61 (G): C 173.931 173.931 175.388 -1.457 RESID 61 (G): CA 44.938 44.938 46.007 -1.069 RESID 61 (G): H 8.205 8.205 8.382 -0.177 RESID 62 (H): N 119.423 119.423 122.188 -2.765 RESID 62 (H): CA 55.375 55.375 55.967 -0.592 RESID 62 (H): CB 28.338 28.338 27.747 0.591 RESID 62 (H): H 8.249 8.249 7.774 0.475 RESID 63 (Q): N 120.112 120.112 124.930 -4.818 RESID 63 (Q): C 178.619 178.619 177.547 1.072 RESID 63 (Q): CA 60.016 60.016 59.646 0.370 RESID 63 (Q): CB 27.470 27.470 28.973 -1.503 RESID 63 (Q): H 8.312 8.312 7.928 0.384 RESID 64 (A): N 122.070 122.070 122.005 0.065 RESID 64 (A): C 180.645 180.645 179.304 1.341 RESID 64 (A): CA 54.363 54.363 54.952 -0.589 RESID 64 (A): CB 16.830 16.830 18.005 -1.175 RESID 64 (A): H 8.646 8.646 8.483 0.163 RESID 65 (A): N 122.101 122.101 121.865 0.236 RESID 65 (A): C 179.165 179.165 179.222 -0.057 RESID 65 (A): CA 54.323 54.323 54.895 -0.571 RESID 65 (A): CB 17.403 17.403 18.421 -1.018 RESID 65 (A): H 7.938 7.938 8.228 -0.290 RESID 66 (M): N 115.922 115.922 118.955 -3.033 RESID 66 (M): C 179.437 179.437 178.038 1.399 RESID 66 (M): CA 56.210 56.210 58.977 -2.767 RESID 66 (M): CB 29.680 29.680 32.557 -2.877 RESID 66 (M): H 8.328 8.328 8.471 -0.143 RESID 67 (Q): N 120.598 120.598 119.602 0.996 RESID 67 (Q): C 178.374 178.374 178.449 -0.075 RESID 67 (Q): CA 58.420 58.420 59.139 -0.719 RESID 67 (Q): CB 26.882 26.882 28.668 -1.786 RESID 67 (Q): H 8.174 8.174 8.142 0.032 RESID 68 (M): N 119.693 119.693 118.263 1.430 RESID 68 (M): C 179.669 179.669 179.016 0.653 RESID 68 (M): CA 58.406 58.406 57.505 0.901 RESID 68 (M): CB 31.717 31.717 32.002 -0.285 RESID 68 (M): H 7.557 7.557 7.726 -0.169 RESID 69 (L): N 123.248 123.248 120.035 3.213 RESID 69 (L): C 178.454 178.454 178.932 -0.478 RESID 69 (L): CA 58.521 58.521 58.024 0.497 RESID 69 (L): CB 40.712 40.712 41.148 -0.436 RESID 69 (L): H 8.287 8.287 8.480 -0.193 RESID 70 (K): N 119.528 119.528 120.415 -0.887 RESID 70 (K): C 178.891 178.891 178.711 0.180 RESID 70 (K): CA 59.369 59.369 60.340 -0.971 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.306 8.306 8.382 -0.076 RESID 71 (E): N 119.059 119.059 118.145 0.914 RESID 71 (E): C 179.464 179.464 179.257 0.207 RESID 71 (E): CA 59.103 59.103 59.379 -0.276 RESID 71 (E): CB 28.395 28.395 29.582 -1.187 RESID 71 (E): H 8.163 8.163 7.961 0.202 RESID 72 (T): N 117.976 117.976 117.347 0.629 RESID 72 (T): C 175.916 175.916 176.329 -0.413 RESID 72 (T): CA 66.907 66.907 67.311 -0.404 RESID 72 (T): CB 68.163 68.163 68.783 -0.620 RESID 72 (T): H 7.794 7.794 7.699 0.095 RESID 73 (I): N 122.293 122.293 121.415 0.878 RESID 73 (I): C 176.844 176.844 177.593 -0.749 RESID 73 (I): CA 65.347 65.347 66.074 -0.727 RESID 73 (I): CB 37.020 37.020 37.911 -0.891 RESID 73 (I): H 8.260 8.260 8.514 -0.254 RESID 74 (N): N 116.956 116.956 117.655 -0.699 RESID 74 (N): C 178.642 178.642 177.409 1.233 RESID 74 (N): CA 55.588 55.588 56.567 -0.979 RESID 74 (N): CB 37.023 37.023 38.358 -1.335 RESID 74 (N): H 8.165 8.165 8.528 -0.363 RESID 75 (E): N 122.128 122.128 120.400 1.728 RESID 75 (E): C 179.549 179.549 178.645 0.904 RESID 75 (E): CA 58.896 58.896 59.302 -0.406 RESID 75 (E): CB 28.408 28.408 29.369 -0.961 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 118.774 2.083 RESID 76 (E): C 179.419 179.419 178.447 0.972 RESID 76 (E): CA 57.647 57.647 58.285 -0.638 RESID 76 (E): CB 26.078 26.078 28.343 -2.264 RESID 76 (E): H 8.090 8.090 8.097 -0.007 RESID 77 (A): N 124.318 124.318 121.284 3.034 RESID 77 (A): C 178.886 178.886 179.591 -0.705 RESID 77 (A): CA 54.437 54.437 54.878 -0.441 RESID 77 (A): CB 16.640 16.640 17.988 -1.348 RESID 77 (A): H 8.246 8.246 7.932 0.314 RESID 78 (A): N 119.667 119.667 120.267 -0.600 RESID 78 (A): C 181.374 181.374 179.693 1.681 RESID 78 (A): CA 54.261 54.261 54.919 -0.658 RESID 78 (A): CB 16.777 16.777 18.251 -1.474 RESID 78 (A): H 7.439 7.439 7.641 -0.202 RESID 79 (E): N 121.472 121.472 118.500 2.972 RESID 79 (E): C 178.435 178.435 178.475 -0.040 RESID 79 (E): CA 58.099 58.099 58.538 -0.439 RESID 79 (E): CB 28.086 28.086 29.312 -1.226 RESID 79 (E): H 7.696 7.696 7.649 0.047 RESID 80 (W): N 121.572 121.572 122.965 -1.393 RESID 80 (W): C 179.617 179.617 177.850 1.767 RESID 80 (W): CA 61.361 61.361 60.733 0.628 RESID 80 (W): CB 28.839 28.839 29.569 -0.730 RESID 80 (W): H 8.413 8.413 8.851 -0.438 RESID 81 (D): N 120.002 120.002 119.631 0.371 RESID 81 (D): C 178.558 178.558 178.154 0.404 RESID 81 (D): CA 57.136 57.136 56.849 0.287 RESID 81 (D): CB 38.951 38.951 40.451 -1.500 RESID 81 (D): H 8.161 8.161 8.185 -0.024 RESID 82 (R): N 121.010 121.010 119.021 1.989 RESID 82 (R): C 178.218 178.218 178.463 -0.245 RESID 82 (R): CA 58.773 58.773 58.115 0.658 RESID 82 (R): CB 29.605 29.605 29.974 -0.369 RESID 82 (R): H 7.766 7.766 7.345 0.421 RESID 83 (L): N 117.107 117.107 117.065 0.042 RESID 83 (L): C 176.303 176.303 176.734 -0.431 RESID 83 (L): CA 54.728 54.728 56.428 -1.700 RESID 83 (L): CB 41.570 41.570 42.478 -0.909 RESID 83 (L): H 7.525 7.525 7.692 -0.167 RESID 84 (H): N 117.358 117.358 115.666 1.692 RESID 84 (H): CA 52.667 52.667 52.620 0.047 RESID 84 (H): CB 26.492 26.492 28.625 -2.133 RESID 84 (H): H 7.603 7.603 7.677 -0.074 RESID 85 (P): C 177.121 177.121 176.956 0.165 RESID 85 (P): CA 62.693 62.693 62.424 0.269 RESID 85 (P): CB 30.970 30.970 32.278 -1.308 RESID 86 (V): N 121.059 121.059 119.619 1.440 RESID 86 (V): C 176.303 176.303 175.186 1.117 RESID 86 (V): CA 61.702 61.702 62.870 -1.168 RESID 86 (V): CB 31.957 31.957 32.333 -0.376 RESID 86 (V): H 8.126 8.126 8.186 -0.060 RESID 87 (H): N 125.415 125.415 125.227 0.188 RESID 87 (H): CA 55.425 55.425 55.479 -0.054 RESID 87 (H): CB 29.192 29.192 30.352 -1.160 RESID 87 (H): H 8.746 8.746 8.409 0.338 RESID 88 (A): N 127.648 127.648 127.766 -0.118 RESID 88 (A): C 177.480 177.480 177.645 -0.165 RESID 88 (A): CA 51.855 51.855 52.666 -0.811 RESID 88 (A): CB 18.400 18.400 19.104 -0.704 RESID 88 (A): H 8.377 8.377 8.570 -0.193 RESID 89 (G): N 109.302 109.302 109.002 0.300 RESID 89 (G): C 171.236 171.236 173.069 -1.833 RESID 89 (G): CA 43.948 43.948 44.019 -0.071 RESID 89 (G): H 7.929 7.929 8.210 -0.281 RESID 90 (P): C 176.953 176.953 176.267 0.686 RESID 90 (P): CA 62.511 62.511 62.510 0.001 RESID 90 (P): CB 31.228 31.228 32.445 -1.217 RESID 91 (I): N 122.181 122.181 122.101 0.080 RESID 91 (I): C 175.776 175.776 176.129 -0.353 RESID 91 (I): CA 59.711 59.711 59.774 -0.063 RESID 91 (I): CB 37.679 37.679 37.877 -0.198 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.607 0.139 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.926 -0.872 RESID 92 (A): CB 17.059 17.059 18.507 -1.448 RESID 92 (A): H 8.260 8.260 8.367 -0.107 RESID 93 (P): C 178.165 178.165 177.189 0.976 RESID 93 (P): CA 63.580 63.580 64.459 -0.879 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.691 8.584 RESID 94 (G): C 174.269 174.269 173.954 0.315 RESID 94 (G): CA 44.895 44.895 44.940 -0.045 RESID 94 (G): H 8.610 8.610 8.135 0.475 RESID 95 (Q): N 120.052 120.052 118.552 1.500 RESID 95 (Q): C 175.195 175.195 175.116 0.079 RESID 95 (Q): CA 54.175 54.175 54.346 -0.171 RESID 95 (Q): CB 28.925 28.925 31.551 -2.626 RESID 95 (Q): H 7.785 7.785 7.901 -0.116 RESID 96 (M): N 121.572 121.572 120.022 1.550 RESID 96 (M): C 176.072 176.072 175.351 0.721 RESID 96 (M): CA 54.297 54.297 54.123 0.174 RESID 96 (M): CB 33.491 33.491 34.811 -1.320 RESID 96 (M): H 8.414 8.414 8.373 0.041 RESID 97 (R): N 123.907 123.907 127.127 -3.220 RESID 97 (R): C 174.875 174.875 175.852 -0.977 RESID 97 (R): CA 54.851 54.851 56.705 -1.854 RESID 97 (R): CB 29.102 29.102 31.419 -2.317 RESID 97 (R): H 8.664 8.664 8.558 0.106 RESID 98 (E): N 123.482 123.482 124.706 -1.224 RESID 98 (E): C 174.698 174.698 175.254 -0.556 RESID 98 (E): CA 53.830 53.830 54.759 -0.929 RESID 98 (E): CB 28.870 28.870 29.766 -0.896 RESID 98 (E): H 8.642 8.642 8.754 -0.112 RESID 99 (P): C 177.311 177.311 176.499 0.812 RESID 99 (P): CA 62.255 62.255 62.065 0.190 RESID 100 (R): N 122.208 122.208 120.483 1.725 RESID 100 (R): C 178.541 178.541 178.474 0.067 RESID 100 (R): CA 52.801 52.801 55.106 -2.305 RESID 100 (R): CB 29.642 29.642 31.760 -2.118 RESID 100 (R): H 9.697 9.697 8.931 0.766 RESID 101 (G): N 117.170 117.170 109.253 7.917 RESID 101 (G): C 176.082 176.082 176.062 0.020 RESID 101 (G): CA 48.020 48.020 47.337 0.683 RESID 101 (G): H 11.573 11.573 9.268 2.305 RESID 102 (S): N 115.094 115.094 115.547 -0.453 RESID 102 (S): C 176.937 176.937 175.807 1.130 RESID 102 (S): CA 60.434 60.434 61.143 -0.709 RESID 102 (S): CB 61.273 61.273 62.273 -1.000 RESID 102 (S): H 9.196 9.196 8.424 0.772 RESID 103 (D): N 123.328 123.328 123.774 -0.446 RESID 103 (D): C 179.792 179.792 178.057 1.735 RESID 103 (D): CA 56.436 56.436 57.024 -0.588 RESID 103 (D): CB 40.620 40.620 40.366 0.254 RESID 103 (D): H 7.310 7.310 7.337 -0.027 RESID 104 (I): N 126.102 126.102 119.033 7.069 RESID 104 (I): C 172.720 172.720 176.498 -3.778 RESID 104 (I): CA 65.307 65.307 63.974 1.333 RESID 104 (I): CB 35.733 35.733 37.407 -1.674 RESID 104 (I): H 7.372 7.372 7.412 -0.040 RESID 105 (A): N 112.554 112.554 118.242 -5.688 RESID 105 (A): C 177.247 177.247 177.561 -0.314 RESID 105 (A): CA 50.100 50.100 51.627 -1.527 RESID 105 (A): CB 17.583 17.583 19.124 -1.541 RESID 105 (A): H 6.904 6.904 7.534 -0.630 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.736 -0.809 RESID 106 (G): H 6.898 6.898 7.253 -0.355 RESID 107 (T): N 113.544 113.544 114.894 -1.350 RESID 107 (T): C 177.016 177.016 175.789 1.227 RESID 107 (T): CA 63.516 63.516 64.987 -1.471 RESID 107 (T): CB 68.163 68.163 68.906 -0.743 RESID 107 (T): H 8.163 8.163 7.921 0.242 RESID 108 (T): N 106.573 106.573 111.992 -5.419 RESID 108 (T): C 173.268 173.268 173.980 -0.712 RESID 108 (T): CA 60.605 60.605 61.755 -1.149 RESID 108 (T): CB 68.841 68.841 69.745 -0.904 RESID 108 (T): H 7.075 7.075 7.588 -0.513 RESID 109 (S): N 112.536 112.536 116.140 -3.604 RESID 109 (S): C 174.094 174.094 173.199 0.895 RESID 109 (S): CA 53.701 53.701 57.300 -3.599 RESID 109 (S): CB 65.895 65.895 64.680 1.214 RESID 109 (S): H 7.060 7.060 7.913 -0.853 RESID 110 (T): N 113.004 113.004 116.854 -3.850 RESID 110 (T): C 175.876 175.876 175.450 0.426 RESID 110 (T): CA 59.162 59.162 61.645 -2.482 RESID 110 (T): CB 70.769 70.769 70.223 0.546 RESID 110 (T): H 8.787 8.787 8.327 0.460 RESID 111 (L): N 122.967 122.967 125.643 -2.676 RESID 111 (L): C 178.174 178.174 178.389 -0.215 RESID 111 (L): CA 56.860 56.860 58.008 -1.148 RESID 111 (L): CB 39.984 39.984 41.608 -1.624 RESID 111 (L): H 8.741 8.741 8.602 0.139 RESID 112 (Q): N 116.024 116.024 117.942 -1.918 RESID 112 (Q): C 179.694 179.694 178.049 1.645 RESID 112 (Q): CA 59.104 59.104 59.661 -0.557 RESID 112 (Q): CB 26.831 26.831 27.740 -0.909 RESID 112 (Q): H 8.081 8.081 8.695 -0.614 RESID 113 (E): N 121.141 121.141 118.910 2.231 RESID 113 (E): C 177.759 177.759 178.978 -1.219 RESID 113 (E): CA 58.358 58.358 59.421 -1.063 RESID 113 (E): CB 28.283 28.283 28.963 -0.680 RESID 113 (E): H 7.593 7.593 8.442 -0.849 RESID 114 (Q): N 118.198 118.198 119.523 -1.325 RESID 114 (Q): C 178.242 178.242 178.783 -0.541 RESID 114 (Q): CA 59.583 59.583 59.362 0.221 RESID 114 (Q): CB 26.944 26.944 28.905 -1.961 RESID 114 (Q): H 7.933 7.933 8.187 -0.254 RESID 115 (I): N 118.448 118.448 120.035 -1.587 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.155 65.155 64.943 0.212 RESID 115 (I): CB 37.279 37.279 37.711 -0.432 RESID 115 (I): H 8.568 8.568 8.628 -0.060 RESID 116 (G): N 111.302 111.302 107.986 3.316 RESID 116 (G): C 176.050 176.050 176.785 -0.735 RESID 116 (G): CA 46.771 46.771 46.910 -0.139 RESID 116 (G): H 8.091 8.091 8.212 -0.121 RESID 117 (W): N 121.876 121.876 123.459 -1.583 RESID 117 (W): C 178.942 178.942 178.240 0.702 RESID 117 (W): CA 61.621 61.621 59.686 1.935 RESID 117 (W): CB 26.857 26.857 29.298 -2.441 RESID 117 (W): H 8.199 8.199 8.039 0.160 RESID 118 (M): N 116.528 116.528 117.704 -1.176 RESID 118 (M): C 177.384 177.384 177.259 0.125 RESID 118 (M): CA 59.275 59.275 58.845 0.430 RESID 118 (M): CB 33.959 33.959 33.034 0.925 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 109.335 -4.299 RESID 119 (T): C 173.698 173.698 174.470 -0.772 RESID 119 (T): CA 60.667 60.667 61.492 -0.825 RESID 119 (T): CB 69.513 69.513 69.645 -0.132 RESID 119 (T): H 7.840 7.840 7.841 -0.001 RESID 120 (H): N 123.828 123.828 123.724 0.104 RESID 120 (H): CA 56.865 56.865 57.166 -0.301 RESID 120 (H): CB 28.064 28.064 31.152 -3.088 RESID 120 (H): H 7.160 7.160 7.754 -0.594 RESID 121 (N): N 119.862 119.862 120.561 -0.699 RESID 121 (N): C 172.676 172.676 173.961 -1.285 RESID 121 (N): CA 48.832 48.832 51.241 -2.409 RESID 121 (N): CB 39.097 39.097 38.435 0.662 RESID 121 (N): H 7.310 7.310 7.766 -0.456 RESID 123 (P): C 177.534 177.534 176.295 1.239 RESID 123 (P): CA 63.741 63.741 63.251 0.490 RESID 123 (P): CB 31.775 31.775 32.218 -0.443 RESID 124 (I): N 122.925 122.925 122.379 0.546 RESID 124 (I): C 176.283 176.283 174.700 1.583 RESID 124 (I): CA 58.730 58.730 58.022 0.709 RESID 124 (I): CB 37.233 37.233 38.371 -1.138 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.959 -0.091 RESID 125 (P): CA 62.385 62.385 62.002 0.383 RESID 125 (P): CB 27.782 27.782 30.041 -2.259 RESID 126 (V): N 116.272 116.272 119.082 -2.810 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.539 -0.170 RESID 126 (V): CB 29.835 29.835 30.652 -0.817 RESID 126 (V): H 8.968 8.968 8.041 0.927 RESID 127 (G): N 106.453 106.453 108.321 -1.868 RESID 127 (G): C 174.703 174.703 175.647 -0.944 RESID 127 (G): CA 46.759 46.759 47.252 -0.493 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.057 -0.398 RESID 128 (E): C 179.564 179.564 178.805 0.759 RESID 128 (E): CA 57.803 57.803 58.998 -1.195 RESID 128 (E): CB 28.427 28.427 29.483 -1.056 RESID 128 (E): H 7.491 7.491 7.578 -0.087 RESID 129 (I): N 121.519 121.519 120.123 1.396 RESID 129 (I): C 176.160 176.160 177.330 -1.170 RESID 129 (I): CA 64.796 64.796 64.990 -0.194 RESID 129 (I): CB 37.048 37.048 37.619 -0.571 RESID 129 (I): H 7.994 7.994 7.948 0.046 RESID 130 (Y): N 117.160 117.160 119.484 -2.324 RESID 130 (Y): C 178.253 178.253 177.097 1.156 RESID 130 (Y): CA 55.169 55.169 59.844 -4.675 RESID 130 (Y): CB 35.832 35.832 37.803 -1.971 RESID 130 (Y): H 7.161 7.161 7.652 -0.491 RESID 131 (K): N 116.788 116.788 119.464 -2.676 RESID 131 (K): C 177.725 177.725 178.655 -0.930 RESID 131 (K): CA 59.987 59.987 59.791 0.196 RESID 131 (K): CB 31.065 31.065 32.163 -1.098 RESID 131 (K): H 7.892 7.892 7.823 0.069 RESID 132 (R): N 118.026 118.026 119.709 -1.683 RESID 132 (R): C 179.174 179.174 178.861 0.313 RESID 132 (R): CA 59.443 59.443 59.682 -0.239 RESID 132 (R): CB 28.352 28.352 30.063 -1.711 RESID 132 (R): H 7.443 7.443 7.781 -0.338 RESID 133 (W): N 122.221 122.221 118.638 3.583 RESID 133 (W): C 178.412 178.412 178.902 -0.490 RESID 133 (W): CA 57.964 57.964 58.922 -0.958 RESID 133 (W): CB 28.473 28.473 28.561 -0.088 RESID 133 (W): H 7.838 7.838 7.555 0.283 RESID 134 (I): N 119.651 119.651 120.010 -0.359 RESID 134 (I): C 178.206 178.206 178.268 -0.062 RESID 134 (I): CA 64.967 64.967 65.791 -0.824 RESID 134 (I): CB 36.899 36.899 37.468 -0.569 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.015 1.548 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.371 0.375 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.128 0.593 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.042 0.320 RESID 136 (L): CB 40.278 40.278 41.376 -1.098 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.759 1.541 RESID 137 (G): C 175.559 175.559 176.138 -0.579 RESID 137 (G): CA 47.114 47.114 47.159 -0.045 RESID 137 (G): H 8.104 8.104 7.996 0.108 RESID 138 (L): N 123.101 123.101 122.549 0.552 RESID 138 (L): C 178.850 178.850 178.638 0.212 RESID 138 (L): CA 57.568 57.568 57.745 -0.177 RESID 138 (L): CB 40.986 40.986 41.585 -0.599 RESID 138 (L): H 9.333 9.333 8.329 1.004 RESID 139 (N): N 117.852 117.852 117.662 0.190 RESID 139 (N): C 177.742 177.742 177.364 0.378 RESID 139 (N): CA 56.533 56.533 56.532 0.001 RESID 139 (N): CB 38.540 38.540 38.356 0.184 RESID 139 (N): H 8.600 8.600 8.324 0.276 RESID 140 (K): N 119.693 119.693 120.539 -0.846 RESID 140 (K): C 178.941 178.941 179.072 -0.131 RESID 140 (K): CA 59.532 59.532 58.488 1.044 RESID 140 (K): CB 31.590 31.590 32.001 -0.411 RESID 140 (K): H 7.498 7.498 7.567 -0.069 RESID 141 (I): N 120.496 120.496 120.502 -0.006 RESID 141 (I): C 178.242 178.242 177.553 0.689 RESID 141 (I): CA 64.715 64.715 65.580 -0.865 RESID 141 (I): CB 37.361 37.361 38.065 -0.704 RESID 141 (I): H 7.830 7.830 7.851 -0.021 RESID 142 (V): N 118.907 118.907 120.848 -1.941 RESID 142 (V): C 178.837 178.837 177.556 1.281 RESID 142 (V): CA 65.073 65.073 66.124 -1.051 RESID 142 (V): CB 30.815 30.815 31.997 -1.182 RESID 142 (V): H 8.405 8.405 8.223 0.182 RESID 143 (R): N 118.053 118.053 117.866 0.187 RESID 143 (R): C 177.905 177.905 178.561 -0.656 RESID 143 (R): CA 57.985 57.985 58.974 -0.989 RESID 143 (R): CB 29.022 29.022 30.208 -1.186 RESID 143 (R): H 7.497 7.497 7.976 -0.479 RESID 144 (M): N 117.938 117.938 118.475 -0.537 RESID 144 (M): C 177.038 177.038 177.567 -0.529 RESID 144 (M): CA 57.002 57.002 58.374 -1.372 RESID 144 (M): CB 31.937 31.937 33.576 -1.639 RESID 144 (M): H 7.794 7.794 7.661 0.133 RESID 145 (Y): N 117.996 117.996 120.199 -2.203 RESID 145 (Y): C 175.823 175.823 174.258 1.565 RESID 145 (Y): CA 58.392 58.392 57.107 1.285 RESID 145 (Y): CB 38.055 38.055 35.905 2.150 RESID 145 (Y): H 7.957 7.957 7.887 0.070 RESID 146 (S): N 117.703 117.703 119.266 -1.563 RESID 146 (S): CA 55.843 55.843 56.615 -0.772 RESID 146 (S): CB 62.819 62.819 63.642 -0.824 RESID 146 (S): H 7.816 7.816 7.795 0.021 RESID 147 (P): C 177.307 177.307 177.048 0.259 RESID 147 (P): CA 62.982 62.982 62.394 0.588 RESID 147 (P): CB 31.105 31.105 31.933 -0.828 RESID 148 (T): N 114.189 114.189 109.389 4.800 RESID 148 (T): C 174.384 174.384 174.519 -0.135 RESID 148 (T): CA 61.754 61.754 62.694 -0.940 RESID 148 (T): CB 69.126 69.126 69.018 0.108 RESID 148 (T): H 8.243 8.243 8.286 -0.043 RESID 149 (S): N 118.039 118.039 115.756 2.283 RESID 149 (S): C 176.049 176.049 174.057 1.992 RESID 149 (S): CA 57.084 57.084 59.204 -2.120 RESID 149 (S): CB 63.773 63.773 63.451 0.322 RESID 149 (S): H 8.209 8.209 7.740 0.469 RESID 150 (I): N 123.218 123.218 120.825 2.393 RESID 150 (I): C 175.838 175.838 175.931 -0.093 RESID 150 (I): CA 61.409 61.409 62.361 -0.952 RESID 150 (I): CB 37.304 37.304 37.019 0.285 RESID 150 (I): H 8.462 8.462 8.761 -0.299 RESID 151 (L): N 120.025 120.025 123.166 -3.141 RESID 151 (L): C 177.716 177.716 176.825 0.891 RESID 151 (L): CA 56.064 56.064 57.511 -1.446 RESID 151 (L): CB 40.557 40.557 41.588 -1.031 RESID 151 (L): H 7.571 7.571 8.361 -0.790 RESID 152 (D): N 116.908 116.908 114.935 1.973 RESID 152 (D): C 175.895 175.895 175.733 0.162 RESID 152 (D): CA 53.746 53.746 53.264 0.482 RESID 152 (D): CB 41.286 41.286 40.142 1.143 RESID 152 (D): H 7.630 7.630 8.499 -0.869 RESID 153 (I): N 122.319 122.319 123.907 -1.588 RESID 153 (I): C 173.853 173.853 174.808 -0.955 RESID 153 (I): CA 59.638 59.638 60.895 -1.257 RESID 153 (I): CB 34.747 34.747 35.813 -1.066 RESID 153 (I): H 7.403 7.403 7.558 -0.155 RESID 154 (R): N 124.387 124.387 126.212 -1.825 RESID 154 (R): C 175.827 175.827 175.087 0.740 RESID 154 (R): CA 53.765 53.765 53.974 -0.209 RESID 154 (R): CB 31.680 31.680 32.712 -1.032 RESID 154 (R): H 8.139 8.139 7.896 0.242 RESID 155 (Q): N 127.249 127.249 125.552 1.697 RESID 155 (Q): C 177.138 177.138 176.283 0.855 RESID 155 (Q): CA 55.402 55.402 56.202 -0.799 RESID 155 (Q): CB 26.369 26.369 29.030 -2.661 RESID 155 (Q): H 7.672 7.672 7.667 0.005 RESID 156 (G): N 116.938 116.938 113.571 3.367 RESID 156 (G): C 173.487 173.487 174.863 -1.376 RESID 156 (G): CA 44.636 44.636 43.390 1.246 RESID 156 (G): H 9.758 9.758 9.014 0.744 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.687 0.543 RESID 157 (P): CB 29.734 29.734 32.158 -2.425 RESID 158 (K): N 115.461 115.461 117.059 -1.598 RESID 158 (K): C 175.647 175.647 175.815 -0.168 RESID 158 (K): CA 53.583 53.583 55.266 -1.683 RESID 158 (K): CB 31.253 31.253 33.165 -1.912 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.502 4.593 RESID 159 (E): C 174.613 174.613 174.850 -0.237 RESID 159 (E): CA 53.043 53.043 53.690 -0.647 RESID 159 (E): CB 30.960 30.960 30.346 0.614 RESID 159 (E): H 6.953 6.953 7.572 -0.619 RESID 160 (P): C 177.565 177.565 176.966 0.599 RESID 160 (P): CA 62.981 62.981 63.225 -0.244 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.962 3.325 RESID 161 (F): C 176.802 176.802 176.855 -0.053 RESID 161 (F): CA 62.535 62.535 62.066 0.470 RESID 161 (F): CB 38.448 38.448 39.845 -1.397 RESID 161 (F): H 9.394 9.394 9.203 0.191 RESID 162 (R): N 116.012 116.012 117.692 -1.680 RESID 162 (R): C 177.306 177.306 178.008 -0.702 RESID 162 (R): CA 59.309 59.309 59.022 0.287 RESID 162 (R): CB 28.973 28.973 29.026 -0.053 RESID 162 (R): H 8.971 8.971 8.636 0.335 RESID 163 (D): N 119.311 119.311 120.302 -0.991 RESID 163 (D): C 178.200 178.200 177.452 0.748 RESID 163 (D): CA 56.674 56.674 56.614 0.060 RESID 163 (D): CB 39.404 39.404 40.791 -1.387 RESID 163 (D): H 6.904 6.904 7.778 -0.874 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.621 -1.794 RESID 164 (Y): CA 59.022 59.022 60.881 -1.859 RESID 164 (Y): CB 37.334 37.334 38.222 -0.888 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.890 1.561 RESID 165 (V): C 177.809 177.809 177.702 0.107 RESID 165 (V): CA 65.890 65.890 66.809 -0.919 RESID 165 (V): CB 30.516 30.516 31.098 -0.582 RESID 165 (V): H 8.199 8.199 7.977 0.222 RESID 166 (D): N 117.911 117.911 119.446 -1.535 RESID 166 (D): C 178.810 178.810 178.587 0.223 RESID 166 (D): CA 57.211 57.211 57.392 -0.181 RESID 166 (D): CB 40.419 40.419 40.598 -0.179 RESID 166 (D): H 7.436 7.436 7.773 -0.337 RESID 167 (R): N 119.417 119.417 119.471 -0.054 RESID 167 (R): C 178.956 178.956 178.690 0.266 RESID 167 (R): CA 59.500 59.500 58.837 0.663 RESID 167 (R): CB 29.748 29.748 29.729 0.019 RESID 167 (R): H 7.846 7.846 7.932 -0.086 RESID 168 (F): N 124.802 124.802 121.539 3.263 RESID 168 (F): C 177.173 177.173 177.062 0.111 RESID 168 (F): CA 61.738 61.738 61.895 -0.157 RESID 168 (F): CB 38.397 38.397 38.756 -0.359 RESID 168 (F): H 8.937 8.937 8.575 0.362 RESID 169 (Y): N 116.773 116.773 119.590 -2.817 RESID 169 (Y): C 178.933 178.933 177.287 1.646 RESID 169 (Y): CA 62.795 62.795 61.634 1.161 RESID 169 (Y): CB 36.463 36.463 38.567 -2.104 RESID 169 (Y): H 8.588 8.588 8.717 -0.129 RESID 170 (K): N 121.137 121.137 119.635 1.502 RESID 170 (K): C 179.460 179.460 178.958 0.502 RESID 170 (K): CA 59.469 59.469 59.816 -0.347 RESID 170 (K): CB 31.416 31.416 32.289 -0.873 RESID 170 (K): H 8.188 8.188 8.341 -0.153 RESID 171 (T): N 117.164 117.164 116.404 0.760 RESID 171 (T): C 175.757 175.757 176.554 -0.797 RESID 171 (T): CA 65.985 65.985 66.357 -0.372 RESID 171 (T): CB 67.866 67.866 68.724 -0.858 RESID 171 (T): H 7.593 7.593 7.849 -0.256 RESID 172 (L): N 122.652 122.652 122.360 0.292 RESID 172 (L): C 178.272 178.272 177.965 0.307 RESID 172 (L): CA 57.093 57.093 57.609 -0.516 RESID 172 (L): CB 41.061 41.061 41.467 -0.406 RESID 172 (L): H 7.822 7.822 8.079 -0.257 RESID 173 (R): N 116.836 116.836 117.755 -0.919 RESID 173 (R): C 177.861 177.861 177.737 0.124 RESID 173 (R): CA 57.454 57.454 57.776 -0.322 RESID 173 (R): CB 28.836 28.836 29.330 -0.494 RESID 173 (R): H 7.868 7.868 7.919 -0.051 RESID 174 (A): N 122.072 122.072 118.563 3.509 RESID 174 (A): C 178.754 178.754 177.264 1.490 RESID 174 (A): CA 53.140 53.140 52.309 0.831 RESID 174 (A): CB 17.696 17.696 19.150 -1.454 RESID 174 (A): H 7.502 7.502 7.248 0.254 RESID 175 (E): N 118.608 118.608 119.628 -1.020 RESID 175 (E): CA 56.862 56.862 55.480 1.382 RESID 175 (E): CB 29.061 29.061 30.532 -1.471 RESID 175 (E): H 7.891 7.891 7.362 0.529 RESID 176 (Q): C 176.010 176.010 174.471 1.539 RESID 176 (Q): CA 55.871 55.871 54.697 1.174 RESID 176 (Q): CB 27.612 27.612 27.185 0.427 RESID 177 (A): N 123.211 123.211 125.261 -2.050 RESID 177 (A): C 177.935 177.935 176.390 1.545 RESID 177 (A): CA 52.492 52.492 51.056 1.436 RESID 177 (A): CB 18.267 18.267 21.130 -2.862 RESID 177 (A): H 7.910 7.910 7.762 0.148 RESID 178 (S): N 114.405 114.405 114.818 -0.413 RESID 178 (S): C 174.829 174.829 176.099 -1.270 RESID 178 (S): CA 57.818 57.818 58.356 -0.538 RESID 178 (S): CB 63.324 63.324 64.332 -1.008 RESID 178 (S): H 8.050 8.050 8.243 -0.193 RESID 179 (Q): N 121.601 121.601 122.928 -1.327 RESID 179 (Q): CA 56.477 56.477 59.136 -2.659 RESID 179 (Q): CB 28.612 28.612 28.824 -0.212 RESID 179 (Q): H 8.387 8.387 8.907 -0.520 RESID 182 (K): C 177.038 177.038 178.843 -1.805 RESID 183 (N): N 119.440 119.440 118.945 0.495 RESID 183 (N): C 175.535 175.535 177.099 -1.564 RESID 183 (N): CA 53.510 53.510 56.055 -2.545 RESID 183 (N): CB 38.063 38.063 38.279 -0.216 RESID 183 (N): H 8.361 8.361 8.322 0.039 RESID 184 (A): N 123.874 123.874 122.149 1.725 RESID 184 (A): C 178.395 178.395 179.469 -1.074 RESID 184 (A): CA 53.252 53.252 55.101 -1.849 RESID 184 (A): CB 18.013 18.013 18.310 -0.297 RESID 184 (A): H 8.113 8.113 7.640 0.473 RESID 185 (A): N 122.374 122.374 121.263 1.111 RESID 185 (A): C 179.011 179.011 179.401 -0.390 RESID 185 (A): CA 52.991 52.991 55.598 -2.607 RESID 185 (A): CB 17.509 17.509 18.462 -0.953 RESID 185 (A): H 8.228 8.228 7.869 0.359 RESID 186 (T): N 114.868 114.868 111.402 3.466 RESID 186 (T): C 175.524 175.524 176.598 -1.074 RESID 186 (T): CA 64.805 64.805 65.918 -1.113 RESID 186 (T): CB 68.599 68.599 68.822 -0.223 RESID 186 (T): H 8.065 8.065 8.024 0.041 RESID 187 (E): N 120.429 120.429 121.095 -0.666 RESID 187 (E): C 177.966 177.966 177.784 0.182 RESID 187 (E): CA 59.121 59.121 58.643 0.478 RESID 187 (E): CB 28.388 28.388 30.299 -1.911 RESID 187 (E): H 8.501 8.501 8.164 0.337 RESID 188 (T): N 113.138 113.138 110.015 3.123 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 63.369 1.149 RESID 188 (T): CB 68.412 68.412 70.478 -2.066 RESID 188 (T): H 7.655 7.655 8.190 -0.535 RESID 189 (L): N 123.675 123.675 124.842 -1.167 RESID 189 (L): C 177.464 177.464 177.712 -0.248 RESID 189 (L): CA 57.020 57.020 57.909 -0.889 RESID 189 (L): CB 41.061 41.061 41.737 -0.676 RESID 189 (L): H 7.774 7.774 7.786 -0.012 RESID 190 (L): N 119.986 119.986 119.353 0.633 RESID 190 (L): C 180.380 180.380 177.881 2.499 RESID 190 (L): CA 57.020 57.020 57.339 -0.319 RESID 190 (L): CB 40.622 40.622 41.244 -0.622 RESID 190 (L): H 7.555 7.555 7.638 -0.083 RESID 191 (V): N 117.204 117.204 114.629 2.575 RESID 191 (V): C 177.419 177.419 178.814 -1.395 RESID 191 (V): CA 65.633 65.633 65.385 0.248 RESID 191 (V): CB 30.956 30.956 31.706 -0.750 RESID 191 (V): H 7.362 7.362 7.445 -0.083 RESID 192 (Q): N 117.410 117.410 121.358 -3.948 RESID 192 (Q): C 177.688 177.688 177.704 -0.016 RESID 192 (Q): CA 58.390 58.390 58.566 -0.176 RESID 192 (Q): CB 27.993 27.993 28.623 -0.630 RESID 192 (Q): H 7.833 7.833 8.570 -0.737 RESID 193 (N): N 115.828 115.828 115.263 0.565 RESID 193 (N): C 174.885 174.885 173.970 0.915 RESID 193 (N): CA 52.412 52.412 52.774 -0.362 RESID 193 (N): CB 37.762 37.762 39.186 -1.424 RESID 193 (N): H 7.754 7.754 8.438 -0.684 RESID 194 (A): N 124.973 124.973 122.757 2.216 RESID 194 (A): C 175.707 175.707 176.779 -1.072 RESID 194 (A): CA 51.299 51.299 51.923 -0.625 RESID 194 (A): CB 17.899 17.899 19.597 -1.698 RESID 194 (A): H 7.223 7.223 7.481 -0.258 RESID 195 (N): N 119.681 119.681 119.695 -0.014 RESID 195 (N): C 172.979 172.979 175.338 -2.359 RESID 195 (N): CA 50.977 50.977 52.177 -1.200 RESID 195 (N): CB 34.826 34.826 37.563 -2.737 RESID 195 (N): H 8.998 8.998 8.391 0.607 RESID 196 (P): C 178.957 178.957 178.176 0.781 RESID 196 (P): CA 66.313 66.313 66.062 0.251 RESID 196 (P): CB 31.188 31.188 31.797 -0.609 RESID 197 (D): N 115.972 115.972 116.431 -0.459 RESID 197 (D): C 179.114 179.114 178.337 0.777 RESID 197 (D): CA 56.882 56.882 56.289 0.593 RESID 197 (D): CB 40.323 40.323 40.720 -0.397 RESID 197 (D): H 7.626 7.626 8.949 -1.323 RESID 198 (C): N 116.920 116.920 120.076 -3.156 RESID 198 (C): C 176.548 176.548 176.001 0.547 RESID 198 (C): CA 63.112 63.112 61.558 1.554 RESID 198 (C): CB 27.065 27.065 27.713 -0.648 RESID 198 (C): H 8.484 8.484 8.234 0.250 RESID 199 (K): N 122.047 122.047 121.159 0.888 RESID 199 (K): C 178.115 178.115 178.573 -0.458 RESID 199 (K): CA 60.964 60.964 60.105 0.859 RESID 199 (K): CB 31.374 31.374 32.382 -1.008 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.639 0.729 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.761 0.458 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.830 -0.587 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.468 -1.296 RESID 202 (L): C 180.658 180.658 178.995 1.663 RESID 202 (L): CA 57.088 57.088 57.722 -0.634 RESID 202 (L): CB 40.987 40.987 41.433 -0.446 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.258 1.106 RESID 203 (K): C 178.347 178.347 177.116 1.231 RESID 203 (K): CA 58.297 58.297 57.880 0.417 RESID 203 (K): CB 30.704 30.704 32.599 -1.895 RESID 203 (K): H 8.407 8.407 8.443 -0.036 RESID 204 (A): N 120.509 120.509 120.985 -0.476 RESID 204 (A): C 178.811 178.811 177.621 1.190 RESID 204 (A): CA 52.929 52.929 51.786 1.143 RESID 204 (A): CB 17.493 17.493 19.333 -1.840 RESID 204 (A): H 7.076 7.076 7.415 -0.339 RESID 205 (L): N 118.566 118.566 120.254 -1.688 RESID 205 (L): C 178.468 178.468 177.488 0.980 RESID 205 (L): CA 55.890 55.890 54.112 1.778 RESID 205 (L): CB 41.396 41.396 42.801 -1.405 RESID 205 (L): H 7.325 7.325 7.188 0.137 RESID 206 (G): N 104.977 104.977 107.529 -2.552 RESID 206 (G): C 171.732 171.732 175.028 -3.296 RESID 206 (G): CA 43.912 43.912 44.315 -0.403 RESID 206 (G): H 7.392 7.392 8.385 -0.993 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.924 -0.907 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.994 2.996 RESID 208 (G): C 174.548 174.548 173.583 0.965 RESID 208 (G): CA 44.911 44.911 44.451 0.460 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.987 -1.316 RESID 209 (A): C 177.737 177.737 177.480 0.257 RESID 209 (A): CA 52.003 52.003 52.439 -0.436 RESID 209 (A): CB 18.649 18.649 19.457 -0.808 RESID 209 (A): H 7.060 7.060 7.813 -0.753 RESID 210 (T): N 113.573 113.573 118.923 -5.350 RESID 210 (T): C 175.876 175.876 175.945 -0.069 RESID 210 (T): CA 59.969 59.969 61.228 -1.259 RESID 210 (T): CB 70.921 70.921 70.058 0.863 RESID 210 (T): H 8.509 8.509 7.874 0.635 RESID 211 (L): N 122.818 122.818 125.321 -2.503 RESID 211 (L): C 179.156 179.156 178.381 0.775 RESID 211 (L): CA 57.717 57.717 58.496 -0.779 RESID 211 (L): CB 40.094 40.094 41.651 -1.557 RESID 211 (L): H 8.808 8.808 8.772 0.036 RESID 212 (E): N 117.954 117.954 118.426 -0.472 RESID 212 (E): C 179.562 179.562 178.967 0.595 RESID 212 (E): CA 59.912 59.912 60.101 -0.189 RESID 212 (E): CB 28.175 28.175 28.827 -0.652 RESID 212 (E): H 8.486 8.486 8.953 -0.467 RESID 213 (E): N 120.923 120.923 119.722 1.201 RESID 213 (E): C 180.145 180.145 179.250 0.895 RESID 213 (E): CA 59.008 59.008 59.131 -0.123 RESID 213 (E): CB 28.702 28.702 29.345 -0.643 RESID 213 (E): H 7.686 7.686 7.453 0.233 RESID 214 (M): N 120.367 120.367 119.062 1.305 RESID 214 (M): C 177.479 177.479 178.444 -0.965 RESID 214 (M): CA 59.799 59.799 59.715 0.084 RESID 214 (M): CB 32.189 32.189 32.650 -0.461 RESID 214 (M): H 8.438 8.438 8.449 -0.011 RESID 215 (M): N 117.265 117.265 119.004 -1.739 RESID 215 (M): C 179.727 179.727 178.394 1.333 RESID 215 (M): CA 58.940 58.940 57.236 1.704 RESID 215 (M): CB 31.807 31.807 31.509 0.298 RESID 215 (M): H 8.680 8.680 8.440 0.240 RESID 216 (T): N 117.065 117.065 114.480 2.585 RESID 216 (T): C 176.723 176.723 177.050 -0.327 RESID 216 (T): CA 66.075 66.075 66.680 -0.605 RESID 216 (T): CB 68.120 68.120 68.760 -0.640 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.438 -0.010 RESID 217 (A): CB 18.026 18.026 18.528 -0.502 RESID 217 (A): H 7.900 7.900 8.177 -0.277 RESID 218 (C): N 111.318 111.318 116.314 -4.996 RESID 218 (C): C 175.569 175.569 174.063 1.506 RESID 218 (C): CA 59.945 59.945 57.883 2.062 RESID 218 (C): CB 27.627 27.627 28.200 -0.573 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.565 0.984 RESID 219 (Q): C 176.515 176.515 176.601 -0.086 RESID 219 (Q): CA 57.863 57.863 57.438 0.425 RESID 219 (Q): CB 27.685 27.685 28.910 -1.225 RESID 219 (Q): H 7.437 7.437 7.325 0.112 RESID 220 (G): N 110.115 110.115 113.910 -3.795 RESID 220 (G): C 174.546 174.546 173.976 0.570 RESID 220 (G): CA 44.931 44.931 45.444 -0.513 RESID 220 (G): H 8.555 8.555 8.697 -0.142 N HA C CA CB H RESID 3 (V): -0.414 ----- -0.277 -1.842 -2.148 -0.119 RESID 4 (Q): 0.886 ----- 0.910 0.126 -0.917 -0.277 RESID 5 (N): 0.989 ----- 0.070 -3.128 -0.787 0.009 RESID 6 (L): -2.724 ----- 1.324 -0.285 -1.419 -0.417 RESID 7 (Q): -1.595 ----- -0.065 0.233 -0.561 -0.453 RESID 8 (G): 0.665 ----- 0.254 -0.061 ----- 0.475 RESID 9 (Q): 1.055 ----- -0.303 -1.176 -0.677 -0.179 RESID 10 (M): -1.448 ----- -0.054 -0.574 -0.675 -0.213 RESID 11 (V): -3.562 ----- 0.016 0.283 -1.672 0.050 RESID 12 (H): -1.509 ----- ----- 1.238 0.896 0.169 RESID 13 (Q): -0.962 ----- 0.212 -0.252 0.651 0.103 RESID 14 (A): -2.626 ----- 0.155 -0.480 -1.576 0.106 RESID 15 (I): -0.326 ----- -1.882 -0.284 -0.679 -0.270 RESID 16 (S): 1.214 ----- -0.009 -0.862 -1.177 -0.025 RESID 17 (P): ----- ----- 0.560 -0.394 -0.702 ----- RESID 18 (R): -0.053 ----- 0.698 -0.053 -0.639 0.255 RESID 19 (T): 1.175 ----- -0.769 -1.146 -0.729 0.226 RESID 20 (L): 0.037 ----- -0.271 -0.773 -1.272 -0.458 RESID 21 (N): -1.283 ----- -0.109 -0.892 -0.546 0.177 RESID 22 (A): -1.225 ----- ----- -0.688 -0.717 -0.342 RESID 23 (W): ----- ----- -2.208 -2.071 -0.554 ----- RESID 24 (V): 0.091 ----- 0.421 0.029 -0.545 0.084 RESID 25 (K): -3.460 ----- 0.015 -1.018 -1.540 0.176 RESID 26 (V): ----- ----- -0.286 -1.231 ----- ----- RESID 27 (V): 1.663 ----- 1.255 -0.843 -0.894 -0.145 RESID 28 (E): 0.924 ----- -0.669 -0.532 -0.543 0.590 RESID 29 (E): -2.126 ----- -0.396 -0.098 -0.376 -0.026 RESID 30 (K): -4.023 ----- 0.978 0.885 1.503 -0.007 RESID 31 (A): 0.049 ----- -3.083 -2.081 -1.828 0.392 RESID 32 (F): -0.067 ----- 0.475 2.844 -1.520 -0.301 RESID 33 (S): -4.982 ----- -1.435 0.256 -0.230 -0.324 RESID 34 (P): ----- ----- 0.453 0.399 -0.924 ----- RESID 35 (E): 0.666 ----- -0.819 -0.576 0.456 0.086 RESID 36 (V): -2.531 ----- -1.191 -1.519 -0.542 0.164 RESID 37 (I): -0.942 ----- 0.405 0.030 -1.431 -0.085 RESID 38 (P): ----- ----- 1.352 -1.042 -1.757 ----- RESID 39 (M): -0.757 ----- -1.108 0.124 -0.675 -0.587 RESID 40 (F): -0.159 ----- 1.415 -0.152 -1.212 -0.140 RESID 41 (S): 0.244 ----- 0.342 1.132 ----- 0.330 RESID 42 (A): -0.288 ----- 0.097 -0.273 -1.467 0.276 RESID 44 (S): 0.140 ----- 0.542 -0.038 -0.265 -0.207 RESID 45 (E): 2.010 ----- 0.553 0.205 -1.256 -0.175 RESID 46 (G): 3.615 ----- 0.542 0.166 ----- 0.644 RESID 47 (A): -4.618 ----- 1.173 0.667 -0.146 -0.093 RESID 48 (T): -6.549 ----- -0.098 -0.787 0.470 0.681 RESID 49 (P): ----- ----- -1.496 0.358 -1.869 ----- RESID 50 (Q): -1.047 ----- 1.058 0.644 0.142 0.425 RESID 51 (D): -0.020 ----- -0.808 -0.089 0.163 0.236 RESID 52 (L): 0.529 ----- 0.028 -0.448 -2.311 -0.252 RESID 53 (N): 0.835 ----- 0.601 0.013 -1.665 0.216 RESID 54 (T): 2.077 ----- 0.228 -0.134 -1.184 0.374 RESID 55 (M): 0.090 ----- 0.086 0.367 -0.456 -0.079 RESID 56 (L): 0.052 ----- -0.113 -0.478 -1.188 0.466 RESID 57 (N): -1.033 ----- -0.217 -1.558 -1.161 -0.181 RESID 58 (T): -3.263 ----- -0.963 -1.616 -0.149 -0.342 RESID 59 (V): 5.066 ----- -0.991 2.057 -1.269 -0.195 RESID 60 (G): 2.650 ----- -0.834 -2.360 ----- 0.645 RESID 61 (G): 0.491 ----- -1.457 -1.069 ----- -0.177 RESID 62 (H): -2.765 ----- ----- -0.592 0.591 0.475 RESID 63 (Q): -4.818 ----- 1.072 0.370 -1.503 0.384 RESID 64 (A): 0.065 ----- 1.341 -0.589 -1.175 0.163 RESID 65 (A): 0.236 ----- -0.057 -0.571 -1.018 -0.290 RESID 66 (M): -3.033 ----- 1.399 -2.767 -2.877 -0.143 RESID 67 (Q): 0.996 ----- -0.075 -0.719 -1.786 0.032 RESID 68 (M): 1.430 ----- 0.653 0.901 -0.285 -0.169 RESID 69 (L): 3.213 ----- -0.478 0.497 -0.436 -0.193 RESID 70 (K): -0.887 ----- 0.180 -0.971 -1.515 -0.076 RESID 71 (E): 0.914 ----- 0.207 -0.276 -1.187 0.202 RESID 72 (T): 0.629 ----- -0.413 -0.404 -0.620 0.095 RESID 73 (I): 0.878 ----- -0.749 -0.727 -0.891 -0.254 RESID 74 (N): -0.699 ----- 1.233 -0.979 -1.335 -0.363 RESID 75 (E): 1.728 ----- 0.904 -0.406 -0.961 0.049 RESID 76 (E): 2.083 ----- 0.972 -0.638 -2.264 -0.007 RESID 77 (A): 3.034 ----- -0.705 -0.441 -1.348 0.314 RESID 78 (A): -0.600 ----- 1.681 -0.658 -1.474 -0.202 RESID 79 (E): 2.972 ----- -0.040 -0.439 -1.226 0.047 RESID 80 (W): -1.393 ----- 1.767 0.628 -0.730 -0.438 RESID 81 (D): 0.371 ----- 0.404 0.287 -1.500 -0.024 RESID 82 (R): 1.989 ----- -0.245 0.658 -0.369 0.421 RESID 83 (L): 0.042 ----- -0.431 -1.700 -0.909 -0.167 RESID 84 (H): 1.692 ----- ----- 0.047 -2.133 -0.074 RESID 85 (P): ----- ----- 0.165 0.269 -1.308 ----- RESID 86 (V): 1.440 ----- 1.117 -1.168 -0.376 -0.060 RESID 87 (H): 0.188 ----- ----- -0.054 -1.160 0.338 RESID 88 (A): -0.118 ----- -0.165 -0.811 -0.704 -0.193 RESID 89 (G): 0.300 ----- -1.833 -0.071 ----- -0.281 RESID 90 (P): ----- ----- 0.686 0.001 -1.217 ----- RESID 91 (I): 0.080 ----- -0.353 -0.063 -0.198 0.039 RESID 92 (A): 0.139 ----- -1.900 -0.872 -1.448 -0.107 RESID 93 (P): ----- ----- 0.976 -0.879 -1.248 ----- RESID 94 (G): 8.584 ----- 0.315 -0.045 ----- 0.475 RESID 95 (Q): 1.500 ----- 0.079 -0.171 -2.626 -0.116 RESID 96 (M): 1.550 ----- 0.721 0.174 -1.320 0.041 RESID 97 (R): -3.220 ----- -0.977 -1.854 -2.317 0.106 RESID 98 (E): -1.224 ----- -0.556 -0.929 -0.896 -0.112 RESID 99 (P): ----- ----- 0.812 0.190 ----- ----- RESID 100 (R): 1.725 ----- 0.067 -2.305 -2.118 0.766 RESID 101 (G): 7.917 ----- 0.020 0.683 ----- 2.305 RESID 102 (S): -0.453 ----- 1.130 -0.709 -1.000 0.772 RESID 103 (D): -0.446 ----- 1.735 -0.588 0.254 -0.027 RESID 104 (I): 7.069 ----- -3.778 1.333 -1.674 -0.040 RESID 105 (A): -5.688 ----- -0.314 -1.527 -1.541 -0.630 RESID 106 (G): -4.320 ----- -1.763 -0.809 ----- -0.355 RESID 107 (T): -1.350 ----- 1.227 -1.471 -0.743 0.242 RESID 108 (T): -5.419 ----- -0.712 -1.149 -0.904 -0.513 RESID 109 (S): -3.604 ----- 0.895 -3.599 1.214 -0.853 RESID 110 (T): -3.850 ----- 0.426 -2.482 0.546 0.460 RESID 111 (L): -2.676 ----- -0.215 -1.148 -1.624 0.139 RESID 112 (Q): -1.918 ----- 1.645 -0.557 -0.909 -0.614 RESID 113 (E): 2.231 ----- -1.219 -1.063 -0.680 -0.849 RESID 114 (Q): -1.325 ----- -0.541 0.221 -1.961 -0.254 RESID 115 (I): -1.587 ----- 1.407 0.212 -0.432 -0.060 RESID 116 (G): 3.316 ----- -0.735 -0.139 ----- -0.121 RESID 117 (W): -1.583 ----- 0.702 1.935 -2.441 0.160 RESID 118 (M): -1.176 ----- 0.125 0.430 0.925 0.097 RESID 119 (T): -4.299 ----- -0.772 -0.825 -0.132 -0.001 RESID 120 (H): 0.104 ----- ----- -0.301 -3.088 -0.594 RESID 121 (N): -0.699 ----- -1.285 -2.409 0.662 -0.456 RESID 123 (P): ----- ----- 1.239 0.490 -0.443 ----- RESID 124 (I): 0.546 ----- 1.583 0.709 -1.138 -0.376 RESID 125 (P): ----- ----- -0.091 0.383 -2.259 ----- RESID 126 (V): -2.810 ----- -0.636 -0.170 -0.817 0.927 RESID 127 (G): -1.868 ----- -0.944 -0.493 ----- -0.708 RESID 128 (E): -0.398 ----- 0.759 -1.195 -1.056 -0.087 RESID 129 (I): 1.396 ----- -1.170 -0.194 -0.571 0.046 RESID 130 (Y): -2.324 ----- 1.156 -4.675 -1.971 -0.491 RESID 131 (K): -2.676 ----- -0.930 0.196 -1.098 0.069 RESID 132 (R): -1.683 ----- 0.313 -0.239 -1.711 -0.338 RESID 133 (W): 3.583 ----- -0.490 -0.958 -0.088 0.283 RESID 134 (I): -0.359 ----- -0.062 -0.824 -0.569 0.441 RESID 135 (I): 1.548 ----- 0.370 0.375 -1.100 0.593 RESID 136 (L): 1.996 ----- 1.825 0.320 -1.098 -0.026 RESID 137 (G): 1.541 ----- -0.579 -0.045 ----- 0.108 RESID 138 (L): 0.552 ----- 0.212 -0.177 -0.599 1.004 RESID 139 (N): 0.190 ----- 0.378 0.001 0.184 0.276 RESID 140 (K): -0.846 ----- -0.131 1.044 -0.411 -0.069 RESID 141 (I): -0.006 ----- 0.689 -0.865 -0.704 -0.021 RESID 142 (V): -1.941 ----- 1.281 -1.051 -1.182 0.182 RESID 143 (R): 0.187 ----- -0.656 -0.989 -1.186 -0.479 RESID 144 (M): -0.537 ----- -0.529 -1.372 -1.639 0.133 RESID 145 (Y): -2.203 ----- 1.565 1.285 2.150 0.070 RESID 146 (S): -1.563 ----- ----- -0.772 -0.824 0.021 RESID 147 (P): ----- ----- 0.259 0.588 -0.828 ----- RESID 148 (T): 4.800 ----- -0.135 -0.940 0.108 -0.043 RESID 149 (S): 2.283 ----- 1.992 -2.120 0.322 0.469 RESID 150 (I): 2.393 ----- -0.093 -0.952 0.285 -0.299 RESID 151 (L): -3.141 ----- 0.891 -1.446 -1.031 -0.790 RESID 152 (D): 1.973 ----- 0.162 0.482 1.143 -0.869 RESID 153 (I): -1.588 ----- -0.955 -1.257 -1.066 -0.155 RESID 154 (R): -1.825 ----- 0.740 -0.209 -1.032 0.242 RESID 155 (Q): 1.697 ----- 0.855 -0.799 -2.661 0.005 RESID 156 (G): 3.367 ----- -1.376 1.246 ----- 0.744 RESID 157 (P): ----- ----- -0.487 0.543 -2.425 ----- RESID 158 (K): -1.598 ----- -0.168 -1.683 -1.912 0.442 RESID 159 (E): 4.593 ----- -0.237 -0.647 0.614 -0.619 RESID 160 (P): ----- ----- 0.599 -0.244 -0.572 ----- RESID 161 (F): 3.325 ----- -0.053 0.470 -1.397 0.191 RESID 162 (R): -1.680 ----- -0.702 0.287 -0.053 0.335 RESID 163 (D): -0.991 ----- 0.748 0.060 -1.387 -0.874 RESID 164 (Y): 2.935 ----- -1.794 -1.859 -0.888 -0.079 RESID 165 (V): 1.561 ----- 0.107 -0.919 -0.582 0.222 RESID 166 (D): -1.535 ----- 0.223 -0.181 -0.179 -0.337 RESID 167 (R): -0.054 ----- 0.266 0.663 0.019 -0.086 RESID 168 (F): 3.263 ----- 0.111 -0.157 -0.359 0.362 RESID 169 (Y): -2.817 ----- 1.646 1.161 -2.104 -0.129 RESID 170 (K): 1.502 ----- 0.502 -0.347 -0.873 -0.153 RESID 171 (T): 0.760 ----- -0.797 -0.372 -0.858 -0.256 RESID 172 (L): 0.292 ----- 0.307 -0.516 -0.406 -0.257 RESID 173 (R): -0.919 ----- 0.124 -0.322 -0.494 -0.051 RESID 174 (A): 3.509 ----- 1.490 0.831 -1.454 0.254 RESID 175 (E): -1.020 ----- ----- 1.382 -1.471 0.529 RESID 176 (Q): ----- ----- 1.539 1.174 0.427 ----- RESID 177 (A): -2.050 ----- 1.545 1.436 -2.862 0.148 RESID 178 (S): -0.413 ----- -1.270 -0.538 -1.008 -0.193 RESID 179 (Q): -1.327 ----- ----- -2.659 -0.212 -0.520 RESID 182 (K): ----- ----- -1.805 ----- ----- ----- RESID 183 (N): 0.495 ----- -1.564 -2.545 -0.216 0.039 RESID 184 (A): 1.725 ----- -1.074 -1.849 -0.297 0.473 RESID 185 (A): 1.111 ----- -0.390 -2.607 -0.953 0.359 RESID 186 (T): 3.466 ----- -1.074 -1.113 -0.223 0.041 RESID 187 (E): -0.666 ----- 0.182 0.478 -1.911 0.337 RESID 188 (T): 3.123 ----- 0.552 1.149 -2.066 -0.535 RESID 189 (L): -1.167 ----- -0.248 -0.889 -0.676 -0.012 RESID 190 (L): 0.633 ----- 2.499 -0.319 -0.622 -0.083 RESID 191 (V): 2.575 ----- -1.395 0.248 -0.750 -0.083 RESID 192 (Q): -3.948 ----- -0.016 -0.176 -0.630 -0.737 RESID 193 (N): 0.565 ----- 0.915 -0.362 -1.424 -0.684 RESID 194 (A): 2.216 ----- -1.072 -0.625 -1.698 -0.258 RESID 195 (N): -0.014 ----- -2.359 -1.200 -2.737 0.607 RESID 196 (P): ----- ----- 0.781 0.251 -0.609 ----- RESID 197 (D): -0.459 ----- 0.777 0.593 -0.397 -1.323 RESID 198 (C): -3.156 ----- 0.547 1.554 -0.648 0.250 RESID 199 (K): 0.888 ----- -0.458 0.859 -1.008 0.807 RESID 200 (T): 0.729 ----- -0.141 0.458 -0.105 -0.186 RESID 201 (I): 0.995 ----- 0.118 -0.004 -0.587 -0.340 RESID 202 (L): -1.296 ----- 1.663 -0.634 -0.446 -0.082 RESID 203 (K): 1.106 ----- 1.231 0.417 -1.895 -0.036 RESID 204 (A): -0.476 ----- 1.190 1.143 -1.840 -0.339 RESID 205 (L): -1.688 ----- 0.980 1.778 -1.405 0.137 RESID 206 (G): -2.552 ----- -3.296 -0.403 ----- -0.993 RESID 207 (P): ----- ----- 0.507 -0.907 -1.162 ----- RESID 208 (G): 2.996 ----- 0.965 0.460 ----- 0.369 RESID 209 (A): -1.316 ----- 0.257 -0.436 -0.808 -0.753 RESID 210 (T): -5.350 ----- -0.069 -1.259 0.863 0.635 RESID 211 (L): -2.503 ----- 0.775 -0.779 -1.557 0.036 RESID 212 (E): -0.472 ----- 0.595 -0.189 -0.652 -0.467 RESID 213 (E): 1.201 ----- 0.895 -0.123 -0.643 0.233 RESID 214 (M): 1.305 ----- -0.965 0.084 -0.461 -0.011 RESID 215 (M): -1.739 ----- 1.333 1.704 0.298 0.240 RESID 216 (T): 2.585 ----- -0.327 -0.605 -0.640 0.255 RESID 217 (A): -1.282 ----- 0.993 -0.010 -0.502 -0.277 RESID 218 (C): -4.996 ----- 1.506 2.062 -0.573 -0.343 RESID 219 (Q): 0.984 ----- -0.086 0.425 -1.225 0.112 RESID 220 (G): -3.795 ----- 0.570 -0.513 ----- -0.142 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 196 Average Difference: 0.107 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 206 Average Difference: -0.073 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 214 Average Difference: 0.344 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 196 Average Difference: 0.902 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 196 Average Difference: 0.007 +/- 0.419 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.953 4.838 RESID 2 (I): C 175.063 175.063 174.587 0.476 RESID 2 (I): CA 60.065 60.065 59.668 0.397 RESID 2 (I): CB 36.867 36.867 41.269 -4.402 RESID 2 (I): H 8.831 8.831 7.983 0.848 RESID 3 (V): N 123.354 123.354 123.559 -0.205 RESID 3 (V): C 173.617 173.617 173.925 -0.308 RESID 3 (V): CA 58.823 58.823 60.698 -1.875 RESID 3 (V): CB 34.329 34.329 36.451 -2.122 RESID 3 (V): H 8.860 8.860 9.021 -0.161 RESID 4 (Q): N 122.481 122.481 122.118 0.363 RESID 4 (Q): C 176.888 176.888 175.630 1.258 RESID 4 (Q): CA 54.550 54.550 54.590 -0.040 RESID 4 (Q): CB 29.830 29.830 30.756 -0.926 RESID 4 (Q): H 8.296 8.296 8.513 -0.217 RESID 5 (N): N 124.947 124.947 123.034 1.913 RESID 5 (N): C 177.119 177.119 177.365 -0.246 RESID 5 (N): CA 50.735 50.735 53.676 -2.941 RESID 5 (N): CB 38.044 38.044 39.565 -1.520 RESID 5 (N): H 8.826 8.826 8.794 0.032 RESID 6 (L): N 119.183 119.183 124.034 -4.851 RESID 6 (L): C 178.117 178.117 176.617 1.500 RESID 6 (L): CA 56.988 56.988 57.138 -0.150 RESID 6 (L): CB 40.486 40.486 42.102 -1.617 RESID 6 (L): H 8.105 8.105 8.695 -0.590 RESID 7 (Q): N 116.388 116.388 117.721 -1.333 RESID 7 (Q): C 176.227 176.227 176.280 -0.053 RESID 7 (Q): CA 55.791 55.791 55.401 0.390 RESID 7 (Q): CB 27.704 27.704 27.891 -0.187 RESID 7 (Q): H 7.501 7.501 8.160 -0.659 RESID 8 (G): N 108.183 108.183 106.854 1.329 RESID 8 (G): C 174.173 174.173 173.868 0.305 RESID 8 (G): CA 45.064 45.064 45.236 -0.172 RESID 8 (G): H 8.026 8.026 7.634 0.392 RESID 9 (Q): N 120.487 120.487 118.993 1.494 RESID 9 (Q): C 175.131 175.131 175.551 -0.420 RESID 9 (Q): CA 53.886 53.886 54.983 -1.097 RESID 9 (Q): CB 28.735 28.735 29.168 -0.432 RESID 9 (Q): H 7.851 7.851 8.015 -0.164 RESID 10 (M): N 121.210 121.210 123.075 -1.865 RESID 10 (M): C 175.932 175.932 176.379 -0.447 RESID 10 (M): CA 53.785 53.785 54.028 -0.243 RESID 10 (M): CB 30.347 30.347 30.930 -0.583 RESID 10 (M): H 8.400 8.400 8.619 -0.219 RESID 11 (V): N 120.416 120.416 116.077 4.339 RESID 11 (V): C 174.205 174.205 173.888 0.317 RESID 11 (V): CA 59.235 59.235 58.464 0.771 RESID 11 (V): CB 34.596 34.596 35.318 -0.722 RESID 11 (V): H 9.040 9.040 8.930 0.110 RESID 12 (H): N 121.909 121.909 121.808 0.101 RESID 12 (H): CA 56.870 56.870 55.861 1.009 RESID 12 (H): CB 31.668 31.668 31.031 0.637 RESID 12 (H): H 8.642 8.642 8.725 -0.083 RESID 13 (Q): N 126.082 126.082 126.935 -0.853 RESID 13 (Q): C 173.720 173.720 174.068 -0.348 RESID 13 (Q): CA 53.626 53.626 54.103 -0.477 RESID 13 (Q): CB 31.475 31.475 30.691 0.784 RESID 13 (Q): H 7.896 7.896 7.755 0.141 RESID 14 (A): N 125.781 125.781 126.810 -1.029 RESID 14 (A): C 178.131 178.131 177.837 0.294 RESID 14 (A): CA 51.739 51.739 52.199 -0.460 RESID 14 (A): CB 18.009 18.009 19.663 -1.654 RESID 14 (A): H 8.247 8.247 8.291 -0.044 RESID 15 (I): N 121.877 121.877 122.978 -1.101 RESID 15 (I): C 174.650 174.650 176.450 -1.800 RESID 15 (I): CA 61.603 61.603 61.785 -0.182 RESID 15 (I): CB 37.613 37.613 38.178 -0.565 RESID 15 (I): H 8.202 8.202 8.520 -0.318 RESID 16 (S): N 123.697 123.697 123.008 0.689 RESID 16 (S): C 174.298 174.298 174.290 0.008 RESID 16 (S): CA 55.836 55.836 57.651 -1.815 RESID 16 (S): CB 63.057 63.057 63.400 -0.343 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.447 0.380 RESID 17 (P): CA 64.869 64.869 65.574 -0.705 RESID 17 (P): CB 31.142 31.142 32.002 -0.860 RESID 18 (R): N 116.504 116.504 117.201 -0.697 RESID 18 (R): C 179.351 179.351 178.210 1.141 RESID 18 (R): CA 58.833 58.833 59.518 -0.685 RESID 18 (R): CB 28.926 28.926 30.019 -1.093 RESID 18 (R): H 7.897 7.897 8.559 -0.662 RESID 19 (T): N 119.908 119.908 117.727 2.181 RESID 19 (T): C 175.817 175.817 176.710 -0.893 RESID 19 (T): CA 65.762 65.762 66.701 -0.939 RESID 19 (T): CB 67.762 67.762 68.423 -0.661 RESID 19 (T): H 7.618 7.618 7.350 0.268 RESID 20 (L): N 121.346 121.346 122.365 -1.019 RESID 20 (L): C 178.591 178.591 179.269 -0.678 RESID 20 (L): CA 57.830 57.830 58.404 -0.574 RESID 20 (L): CB 40.426 40.426 41.649 -1.223 RESID 20 (L): H 7.956 7.956 8.594 -0.638 RESID 21 (N): N 116.331 116.331 117.484 -1.153 RESID 21 (N): C 177.526 177.526 177.449 0.077 RESID 21 (N): CA 55.679 55.679 56.476 -0.797 RESID 21 (N): CB 37.657 37.657 38.815 -1.158 RESID 21 (N): H 8.517 8.517 8.298 0.219 RESID 22 (A): N 122.526 122.526 123.509 -0.983 RESID 22 (A): CA 54.428 54.428 55.181 -0.753 RESID 22 (A): CB 17.409 17.409 18.031 -0.622 RESID 22 (A): H 7.702 7.702 7.978 -0.276 RESID 23 (W): C 175.906 175.906 178.099 -2.193 RESID 23 (W): CA 58.122 58.122 60.127 -2.005 RESID 23 (W): CB 29.341 29.341 29.907 -0.566 RESID 24 (V): N 118.480 118.480 118.305 0.175 RESID 24 (V): C 178.306 178.306 177.843 0.463 RESID 24 (V): CA 66.097 66.097 66.076 0.021 RESID 24 (V): CB 30.675 30.675 31.201 -0.526 RESID 24 (V): H 8.221 8.221 8.111 0.110 RESID 25 (K): N 118.035 118.035 121.510 -3.475 RESID 25 (K): C 178.704 178.704 178.632 0.072 RESID 25 (K): CA 58.386 58.386 59.428 -1.042 RESID 25 (K): CB 30.792 30.792 32.341 -1.549 RESID 25 (K): H 7.698 7.698 7.511 0.187 RESID 26 (V): C 177.469 177.469 178.006 -0.537 RESID 26 (V): CA 65.601 65.601 66.622 -1.021 RESID 27 (V): N 120.533 120.533 118.837 1.696 RESID 27 (V): C 179.017 179.017 177.680 1.337 RESID 27 (V): CA 65.302 65.302 66.078 -0.775 RESID 27 (V): CB 29.846 29.846 30.681 -0.835 RESID 27 (V): H 7.246 7.246 7.361 -0.115 RESID 28 (E): N 119.999 119.999 119.281 0.718 RESID 28 (E): C 178.548 178.548 179.302 -0.754 RESID 28 (E): CA 58.829 58.829 59.349 -0.520 RESID 28 (E): CB 28.996 28.996 29.536 -0.540 RESID 28 (E): H 8.163 8.163 7.580 0.583 RESID 29 (E): N 116.358 116.358 118.302 -1.944 RESID 29 (E): C 178.425 178.425 178.630 -0.205 RESID 29 (E): CA 58.042 58.042 58.104 -0.062 RESID 29 (E): CB 29.953 29.953 30.433 -0.480 RESID 29 (E): H 8.002 8.002 8.023 -0.021 RESID 30 (K): N 115.943 115.943 119.539 -3.596 RESID 30 (K): C 176.723 176.723 175.848 0.875 RESID 30 (K): CA 54.979 54.979 53.921 1.058 RESID 30 (K): CB 31.428 31.428 30.117 1.311 RESID 30 (K): H 8.310 8.310 8.245 0.065 RESID 31 (A): N 123.665 123.665 123.396 0.269 RESID 31 (A): C 174.015 174.015 176.720 -2.705 RESID 31 (A): CA 52.642 52.642 54.433 -1.791 RESID 31 (A): CB 16.588 16.588 18.454 -1.866 RESID 31 (A): H 7.781 7.781 7.280 0.501 RESID 32 (F): N 113.862 113.862 117.200 -3.338 RESID 32 (F): C 174.661 174.661 174.588 0.073 RESID 32 (F): CA 57.609 57.609 56.035 1.574 RESID 32 (F): CB 36.578 36.578 38.018 -1.440 RESID 32 (F): H 7.179 7.179 8.026 -0.847 RESID 33 (S): N 114.864 114.864 117.871 -3.007 RESID 33 (S): C 173.330 173.330 174.688 -1.358 RESID 33 (S): CA 56.575 56.575 56.105 0.471 RESID 33 (S): CB 62.710 62.710 64.160 -1.450 RESID 33 (S): H 7.105 7.105 7.607 -0.502 RESID 34 (P): C 178.587 178.587 178.114 0.473 RESID 34 (P): CA 65.758 65.758 65.270 0.488 RESID 34 (P): CB 30.853 30.853 31.782 -0.929 RESID 35 (E): N 116.240 116.240 118.081 -1.841 RESID 35 (E): C 177.344 177.344 178.386 -1.042 RESID 35 (E): CA 58.325 58.325 58.696 -0.371 RESID 35 (E): CB 28.896 28.896 29.066 -0.170 RESID 35 (E): H 8.506 8.506 7.740 0.766 RESID 36 (V): N 117.206 117.206 119.726 -2.520 RESID 36 (V): C 176.812 176.812 177.165 -0.353 RESID 36 (V): CA 64.643 64.643 66.055 -1.412 RESID 36 (V): CB 30.708 30.708 32.085 -1.377 RESID 36 (V): H 8.179 8.179 7.811 0.368 RESID 37 (I): N 119.576 119.576 120.431 -0.855 RESID 37 (I): C 175.364 175.364 174.860 0.504 RESID 37 (I): CA 67.294 67.294 67.291 0.003 RESID 37 (I): CB 34.031 34.031 35.557 -1.526 RESID 37 (I): H 7.438 7.438 7.584 -0.146 RESID 38 (P): C 180.208 180.208 179.048 1.160 RESID 38 (P): CA 64.991 64.991 65.956 -0.965 RESID 38 (P): CB 29.647 29.647 31.595 -1.948 RESID 39 (M): N 116.413 116.413 116.604 -0.191 RESID 39 (M): C 177.328 177.328 178.321 -0.993 RESID 39 (M): CA 57.774 57.774 57.385 0.390 RESID 39 (M): CB 31.107 31.107 31.601 -0.494 RESID 39 (M): H 7.024 7.024 7.534 -0.510 RESID 40 (F): N 120.989 120.989 121.017 -0.028 RESID 40 (F): C 178.739 178.739 177.306 1.433 RESID 40 (F): CA 61.458 61.458 61.626 -0.168 RESID 40 (F): CB 37.571 37.571 38.918 -1.347 RESID 40 (F): H 8.736 8.736 8.982 -0.246 RESID 41 (S): N 114.834 114.834 115.652 -0.818 RESID 41 (S): C 175.784 175.784 175.779 0.005 RESID 41 (S): CA 61.979 61.979 61.457 0.522 RESID 41 (S): H 8.329 8.329 8.188 0.141 RESID 42 (A): N 122.458 122.458 123.714 -1.256 RESID 42 (A): C 180.324 180.324 180.398 -0.074 RESID 42 (A): CA 54.372 54.372 54.486 -0.114 RESID 42 (A): CB 17.418 17.418 18.931 -1.513 RESID 42 (A): H 7.710 7.710 7.458 0.252 RESID 44 (S): N 109.668 109.668 112.599 -2.931 RESID 44 (S): C 174.789 174.789 173.827 0.962 RESID 44 (S): CA 57.032 57.032 58.098 -1.066 RESID 44 (S): CB 62.801 62.801 62.668 0.133 RESID 44 (S): H 7.079 7.079 7.543 -0.464 RESID 45 (E): N 125.622 125.622 121.913 3.709 RESID 45 (E): C 178.227 178.227 177.512 0.715 RESID 45 (E): CA 57.752 57.752 57.510 0.242 RESID 45 (E): CB 28.288 28.288 29.171 -0.883 RESID 45 (E): H 7.015 7.015 7.216 -0.201 RESID 46 (G): N 115.828 115.828 110.932 4.896 RESID 46 (G): C 174.318 174.318 173.944 0.374 RESID 46 (G): CA 45.438 45.438 45.177 0.261 RESID 46 (G): H 9.212 9.212 8.613 0.599 RESID 47 (A): N 120.284 120.284 124.686 -4.402 RESID 47 (A): C 178.457 178.457 177.079 1.378 RESID 47 (A): CA 52.699 52.699 52.092 0.607 RESID 47 (A): CB 19.291 19.291 19.530 -0.239 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.230 -6.781 RESID 48 (T): C 174.625 174.625 174.555 0.070 RESID 48 (T): CA 59.499 59.499 60.442 -0.943 RESID 48 (T): CB 68.913 68.913 68.592 0.321 RESID 48 (T): H 8.718 8.718 8.189 0.529 RESID 49 (P): C 176.943 176.943 178.463 -1.520 RESID 49 (P): CA 66.751 66.751 66.264 0.487 RESID 49 (P): CB 29.736 29.736 31.648 -1.912 RESID 50 (Q): N 116.424 116.424 117.251 -0.827 RESID 50 (Q): C 178.919 178.919 177.825 1.094 RESID 50 (Q): CA 59.693 59.693 59.154 0.540 RESID 50 (Q): CB 28.084 28.084 28.276 -0.192 RESID 50 (Q): H 8.342 8.342 7.966 0.376 RESID 51 (D): N 120.826 120.826 120.410 0.416 RESID 51 (D): C 178.224 178.224 179.041 -0.817 RESID 51 (D): CA 57.228 57.228 57.287 -0.059 RESID 51 (D): CB 40.617 40.617 40.577 0.040 RESID 51 (D): H 7.919 7.919 7.671 0.248 RESID 52 (L): N 120.317 120.317 119.681 0.636 RESID 52 (L): C 178.982 178.982 179.114 -0.132 RESID 52 (L): CA 57.690 57.690 58.196 -0.506 RESID 52 (L): CB 39.442 39.442 41.783 -2.341 RESID 52 (L): H 8.039 8.039 8.340 -0.301 RESID 53 (N): N 118.163 118.163 117.227 0.936 RESID 53 (N): C 178.149 178.149 177.565 0.584 RESID 53 (N): CA 56.040 56.040 56.061 -0.021 RESID 53 (N): CB 36.716 36.716 38.560 -1.844 RESID 53 (N): H 8.595 8.595 8.403 0.192 RESID 54 (T): N 120.183 120.183 118.020 2.163 RESID 54 (T): C 177.093 177.093 176.375 0.718 RESID 54 (T): CA 66.747 66.747 67.138 -0.391 RESID 54 (T): CB 67.605 67.605 68.929 -1.324 RESID 54 (T): H 8.362 8.362 8.022 0.340 RESID 55 (M): N 120.374 120.374 119.402 0.972 RESID 55 (M): C 179.477 179.477 179.304 0.173 RESID 55 (M): CA 59.922 59.922 57.980 1.942 RESID 55 (M): CB 32.091 32.091 31.592 0.499 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.098 0.936 RESID 56 (L): C 178.977 178.977 179.431 -0.454 RESID 56 (L): CA 57.690 57.690 57.552 0.138 RESID 56 (L): CB 40.223 40.223 41.328 -1.105 RESID 56 (L): H 8.525 8.525 8.048 0.477 RESID 57 (N): N 116.447 116.447 118.555 -2.108 RESID 57 (N): C 177.102 177.102 177.740 -0.638 RESID 57 (N): CA 54.773 54.773 56.021 -1.248 RESID 57 (N): CB 37.490 37.490 38.735 -1.245 RESID 57 (N): H 8.375 8.375 8.648 -0.273 RESID 58 (T): N 111.724 111.724 114.717 -2.993 RESID 58 (T): C 174.958 174.958 175.671 -0.713 RESID 58 (T): CA 63.653 63.653 65.258 -1.605 RESID 58 (T): CB 68.986 68.986 69.131 -0.145 RESID 58 (T): H 7.483 7.483 7.870 -0.387 RESID 59 (V): N 120.153 120.153 115.747 4.406 RESID 59 (V): C 175.994 175.994 176.640 -0.646 RESID 59 (V): CA 62.564 62.564 60.523 2.041 RESID 59 (V): CB 30.523 30.523 31.242 -0.719 RESID 59 (V): H 7.307 7.307 7.544 -0.237 RESID 60 (G): N 113.309 113.309 111.057 2.252 RESID 60 (G): C 174.472 174.472 175.261 -0.789 RESID 60 (G): CA 44.892 44.892 47.307 -2.415 RESID 60 (G): H 8.197 8.197 7.506 0.691 RESID 61 (G): N 108.981 108.981 108.559 0.422 RESID 61 (G): C 173.931 173.931 175.423 -1.492 RESID 61 (G): CA 44.938 44.938 45.989 -1.052 RESID 61 (G): H 8.205 8.205 8.395 -0.190 RESID 62 (H): N 119.423 119.423 122.976 -3.553 RESID 62 (H): CA 55.375 55.375 55.746 -0.371 RESID 62 (H): CB 28.338 28.338 27.944 0.394 RESID 62 (H): H 8.249 8.249 7.803 0.446 RESID 63 (Q): N 120.112 120.112 125.078 -4.966 RESID 63 (Q): C 178.619 178.619 177.156 1.463 RESID 63 (Q): CA 60.016 60.016 59.122 0.894 RESID 63 (Q): CB 27.470 27.470 28.273 -0.804 RESID 63 (Q): H 8.312 8.312 8.031 0.281 RESID 64 (A): N 122.070 122.070 122.006 0.064 RESID 64 (A): C 180.645 180.645 179.244 1.401 RESID 64 (A): CA 54.363 54.363 54.495 -0.132 RESID 64 (A): CB 16.830 16.830 17.666 -0.836 RESID 64 (A): H 8.646 8.646 8.474 0.172 RESID 65 (A): N 122.101 122.101 121.746 0.355 RESID 65 (A): C 179.165 179.165 179.229 -0.064 RESID 65 (A): CA 54.323 54.323 55.016 -0.693 RESID 65 (A): CB 17.403 17.403 18.574 -1.171 RESID 65 (A): H 7.938 7.938 8.279 -0.341 RESID 66 (M): N 115.922 115.922 118.476 -2.554 RESID 66 (M): C 179.437 179.437 178.357 1.080 RESID 66 (M): CA 56.210 56.210 58.255 -2.045 RESID 66 (M): CB 29.680 29.680 32.003 -2.323 RESID 66 (M): H 8.328 8.328 8.485 -0.157 RESID 67 (Q): N 120.598 120.598 118.457 2.141 RESID 67 (Q): C 178.374 178.374 178.464 -0.090 RESID 67 (Q): CA 58.420 58.420 58.783 -0.363 RESID 67 (Q): CB 26.882 26.882 28.167 -1.285 RESID 67 (Q): H 8.174 8.174 8.200 -0.026 RESID 68 (M): N 119.693 119.693 120.499 -0.806 RESID 68 (M): C 179.669 179.669 178.429 1.240 RESID 68 (M): CA 58.406 58.406 57.757 0.649 RESID 68 (M): CB 31.717 31.717 32.191 -0.474 RESID 68 (M): H 7.557 7.557 7.692 -0.136 RESID 69 (L): N 123.248 123.248 119.885 3.363 RESID 69 (L): C 178.454 178.454 178.851 -0.397 RESID 69 (L): CA 58.521 58.521 58.007 0.514 RESID 69 (L): CB 40.712 40.712 41.251 -0.539 RESID 69 (L): H 8.287 8.287 8.398 -0.111 RESID 70 (K): N 119.528 119.528 120.146 -0.618 RESID 70 (K): C 178.891 178.891 178.642 0.249 RESID 70 (K): CA 59.369 59.369 60.410 -1.042 RESID 70 (K): CB 30.800 30.800 32.274 -1.474 RESID 70 (K): H 8.306 8.306 8.365 -0.059 RESID 71 (E): N 119.059 119.059 118.123 0.936 RESID 71 (E): C 179.464 179.464 179.258 0.206 RESID 71 (E): CA 59.103 59.103 59.152 -0.049 RESID 71 (E): CB 28.395 28.395 29.232 -0.837 RESID 71 (E): H 8.163 8.163 7.937 0.226 RESID 72 (T): N 117.976 117.976 116.875 1.101 RESID 72 (T): C 175.916 175.916 176.469 -0.553 RESID 72 (T): CA 66.907 66.907 67.341 -0.434 RESID 72 (T): CB 68.163 68.163 68.684 -0.521 RESID 72 (T): H 7.794 7.794 7.679 0.115 RESID 73 (I): N 122.293 122.293 122.027 0.266 RESID 73 (I): C 176.844 176.844 177.576 -0.732 RESID 73 (I): CA 65.347 65.347 65.775 -0.428 RESID 73 (I): CB 37.020 37.020 37.844 -0.824 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 118.125 -1.169 RESID 74 (N): C 178.642 178.642 177.593 1.049 RESID 74 (N): CA 55.588 55.588 56.717 -1.129 RESID 74 (N): CB 37.023 37.023 38.180 -1.157 RESID 74 (N): H 8.165 8.165 8.585 -0.420 RESID 75 (E): N 122.128 122.128 120.783 1.345 RESID 75 (E): C 179.549 179.549 178.525 1.024 RESID 75 (E): CA 58.896 58.896 59.037 -0.141 RESID 75 (E): CB 28.408 28.408 29.138 -0.730 RESID 75 (E): H 7.915 7.915 7.863 0.052 RESID 76 (E): N 120.857 120.857 119.301 1.556 RESID 76 (E): C 179.419 179.419 178.523 0.896 RESID 76 (E): CA 57.647 57.647 58.278 -0.631 RESID 76 (E): CB 26.078 26.078 28.370 -2.292 RESID 76 (E): H 8.090 8.090 8.122 -0.032 RESID 77 (A): N 124.318 124.318 121.296 3.022 RESID 77 (A): C 178.886 178.886 179.584 -0.698 RESID 77 (A): CA 54.437 54.437 54.865 -0.428 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.936 0.310 RESID 78 (A): N 119.667 119.667 120.582 -0.915 RESID 78 (A): C 181.374 181.374 179.981 1.393 RESID 78 (A): CA 54.261 54.261 54.978 -0.717 RESID 78 (A): CB 16.777 16.777 18.247 -1.470 RESID 78 (A): H 7.439 7.439 7.732 -0.293 RESID 79 (E): N 121.472 121.472 119.015 2.457 RESID 79 (E): C 178.435 178.435 178.513 -0.078 RESID 79 (E): CA 58.099 58.099 58.971 -0.872 RESID 79 (E): CB 28.086 28.086 29.614 -1.528 RESID 79 (E): H 7.696 7.696 7.623 0.073 RESID 80 (W): N 121.572 121.572 122.318 -0.746 RESID 80 (W): C 179.617 179.617 177.991 1.626 RESID 80 (W): CA 61.361 61.361 60.519 0.842 RESID 80 (W): CB 28.839 28.839 29.775 -0.936 RESID 80 (W): H 8.413 8.413 8.714 -0.301 RESID 81 (D): N 120.002 120.002 119.114 0.888 RESID 81 (D): C 178.558 178.558 178.079 0.479 RESID 81 (D): CA 57.136 57.136 57.227 -0.091 RESID 81 (D): CB 38.951 38.951 40.849 -1.898 RESID 81 (D): H 8.161 8.161 8.156 0.005 RESID 82 (R): N 121.010 121.010 118.876 2.134 RESID 82 (R): C 178.218 178.218 178.206 0.012 RESID 82 (R): CA 58.773 58.773 58.725 0.048 RESID 82 (R): CB 29.605 29.605 30.313 -0.708 RESID 82 (R): H 7.766 7.766 7.366 0.400 RESID 83 (L): N 117.107 117.107 118.387 -1.280 RESID 83 (L): C 176.303 176.303 177.128 -0.825 RESID 83 (L): CA 54.728 54.728 56.570 -1.842 RESID 83 (L): CB 41.570 41.570 42.434 -0.864 RESID 83 (L): H 7.525 7.525 7.814 -0.289 RESID 84 (H): N 117.358 117.358 114.213 3.145 RESID 84 (H): CA 52.667 52.667 52.538 0.129 RESID 84 (H): CB 26.492 26.492 28.466 -1.974 RESID 84 (H): H 7.603 7.603 7.920 -0.317 RESID 85 (P): C 177.121 177.121 176.938 0.183 RESID 85 (P): CA 62.693 62.693 62.619 0.074 RESID 85 (P): CB 30.970 30.970 32.470 -1.500 RESID 86 (V): N 121.059 121.059 119.284 1.775 RESID 86 (V): C 176.303 176.303 175.959 0.344 RESID 86 (V): CA 61.702 61.702 62.753 -1.051 RESID 86 (V): CB 31.957 31.957 32.578 -0.621 RESID 86 (V): H 8.126 8.126 8.026 0.100 RESID 87 (H): N 125.415 125.415 122.753 2.662 RESID 87 (H): CA 55.425 55.425 54.822 0.603 RESID 87 (H): CB 29.192 29.192 30.770 -1.578 RESID 87 (H): H 8.746 8.746 8.224 0.522 RESID 88 (A): N 127.648 127.648 128.629 -0.981 RESID 88 (A): C 177.480 177.480 178.157 -0.677 RESID 88 (A): CA 51.855 51.855 52.212 -0.357 RESID 88 (A): CB 18.400 18.400 18.751 -0.351 RESID 88 (A): H 8.377 8.377 8.744 -0.367 RESID 89 (G): N 109.302 109.302 108.658 0.644 RESID 89 (G): C 171.236 171.236 172.761 -1.525 RESID 89 (G): CA 43.948 43.948 43.836 0.112 RESID 89 (G): H 7.929 7.929 8.398 -0.469 RESID 90 (P): C 176.953 176.953 176.390 0.563 RESID 90 (P): CA 62.511 62.511 62.974 -0.463 RESID 90 (P): CB 31.228 31.228 32.861 -1.633 RESID 91 (I): N 122.181 122.181 116.718 5.463 RESID 91 (I): C 175.776 175.776 175.487 0.289 RESID 91 (I): CA 59.711 59.711 60.340 -0.629 RESID 91 (I): CB 37.679 37.679 38.525 -0.846 RESID 91 (I): H 8.239 8.239 8.062 0.177 RESID 92 (A): N 130.746 130.746 129.950 0.796 RESID 92 (A): C 175.049 175.049 177.338 -2.289 RESID 92 (A): CA 50.054 50.054 50.614 -0.560 RESID 92 (A): CB 17.059 17.059 18.233 -1.174 RESID 92 (A): H 8.260 8.260 8.491 -0.231 RESID 93 (P): C 178.165 178.165 177.186 0.979 RESID 93 (P): CA 63.580 63.580 64.461 -0.881 RESID 93 (P): CB 30.598 30.598 31.850 -1.252 RESID 94 (G): N 112.275 112.275 103.779 8.496 RESID 94 (G): C 174.269 174.269 173.847 0.422 RESID 94 (G): CA 44.895 44.895 44.930 -0.035 RESID 94 (G): H 8.610 8.610 8.142 0.468 RESID 95 (Q): N 120.052 120.052 118.851 1.201 RESID 95 (Q): C 175.195 175.195 175.303 -0.108 RESID 95 (Q): CA 54.175 54.175 54.300 -0.125 RESID 95 (Q): CB 28.925 28.925 31.273 -2.348 RESID 95 (Q): H 7.785 7.785 7.918 -0.133 RESID 96 (M): N 121.572 121.572 119.744 1.828 RESID 96 (M): C 176.072 176.072 175.890 0.182 RESID 96 (M): CA 54.297 54.297 53.478 0.819 RESID 96 (M): CB 33.491 33.491 34.295 -0.804 RESID 96 (M): H 8.414 8.414 8.321 0.093 RESID 97 (R): N 123.907 123.907 124.908 -1.001 RESID 97 (R): C 174.875 174.875 176.592 -1.717 RESID 97 (R): CA 54.851 54.851 56.532 -1.681 RESID 97 (R): CB 29.102 29.102 31.142 -2.040 RESID 97 (R): H 8.664 8.664 8.576 0.088 RESID 98 (E): N 123.482 123.482 125.804 -2.322 RESID 98 (E): C 174.698 174.698 174.855 -0.157 RESID 98 (E): CA 53.830 53.830 54.687 -0.857 RESID 98 (E): CB 28.870 28.870 29.642 -0.772 RESID 98 (E): H 8.642 8.642 8.925 -0.283 RESID 99 (P): C 177.311 177.311 176.878 0.433 RESID 99 (P): CA 62.255 62.255 62.023 0.232 RESID 100 (R): N 122.208 122.208 120.932 1.276 RESID 100 (R): C 178.541 178.541 178.544 -0.003 RESID 100 (R): CA 52.801 52.801 54.110 -1.309 RESID 100 (R): CB 29.642 29.642 31.387 -1.745 RESID 100 (R): H 9.697 9.697 8.495 1.202 RESID 101 (G): N 117.170 117.170 108.723 8.447 RESID 101 (G): C 176.082 176.082 176.023 0.059 RESID 101 (G): CA 48.020 48.020 47.410 0.610 RESID 101 (G): H 11.573 11.573 9.190 2.383 RESID 102 (S): N 115.094 115.094 115.351 -0.257 RESID 102 (S): C 176.937 176.937 175.861 1.076 RESID 102 (S): CA 60.434 60.434 60.592 -0.158 RESID 102 (S): CB 61.273 61.273 62.326 -1.053 RESID 102 (S): H 9.196 9.196 8.380 0.816 RESID 103 (D): N 123.328 123.328 123.765 -0.437 RESID 103 (D): C 179.792 179.792 177.910 1.882 RESID 103 (D): CA 56.436 56.436 56.924 -0.488 RESID 103 (D): CB 40.620 40.620 40.374 0.246 RESID 103 (D): H 7.310 7.310 7.367 -0.057 RESID 104 (I): N 126.102 126.102 118.992 7.110 RESID 104 (I): C 172.720 172.720 176.513 -3.793 RESID 104 (I): CA 65.307 65.307 64.003 1.304 RESID 104 (I): CB 35.733 35.733 37.426 -1.693 RESID 104 (I): H 7.372 7.372 7.435 -0.063 RESID 105 (A): N 112.554 112.554 118.250 -5.696 RESID 105 (A): C 177.247 177.247 177.569 -0.322 RESID 105 (A): CA 50.100 50.100 51.635 -1.535 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.544 -0.640 RESID 106 (G): N 102.538 102.538 106.860 -4.322 RESID 106 (G): C 173.806 173.806 175.573 -1.767 RESID 106 (G): CA 44.927 44.927 45.741 -0.814 RESID 106 (G): H 6.898 6.898 7.257 -0.359 RESID 107 (T): N 113.544 113.544 115.067 -1.523 RESID 107 (T): C 177.016 177.016 175.665 1.351 RESID 107 (T): CA 63.516 63.516 65.018 -1.502 RESID 107 (T): CB 68.163 68.163 68.963 -0.800 RESID 107 (T): H 8.163 8.163 7.960 0.203 RESID 108 (T): N 106.573 106.573 113.016 -6.443 RESID 108 (T): C 173.268 173.268 174.161 -0.893 RESID 108 (T): CA 60.605 60.605 61.587 -0.982 RESID 108 (T): CB 68.841 68.841 69.644 -0.803 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 117.221 -4.685 RESID 109 (S): C 174.094 174.094 173.691 0.403 RESID 109 (S): CA 53.701 53.701 57.023 -3.322 RESID 109 (S): CB 65.895 65.895 66.795 -0.900 RESID 109 (S): H 7.060 7.060 7.766 -0.706 RESID 110 (T): N 113.004 113.004 113.917 -0.913 RESID 110 (T): C 175.876 175.876 175.783 0.093 RESID 110 (T): CA 59.162 59.162 60.156 -0.994 RESID 110 (T): CB 70.769 70.769 70.335 0.434 RESID 110 (T): H 8.787 8.787 8.383 0.404 RESID 111 (L): N 122.967 122.967 123.505 -0.538 RESID 111 (L): C 178.174 178.174 178.253 -0.079 RESID 111 (L): CA 56.860 56.860 57.937 -1.077 RESID 111 (L): CB 39.984 39.984 41.170 -1.186 RESID 111 (L): H 8.741 8.741 8.679 0.062 RESID 112 (Q): N 116.024 116.024 117.012 -0.988 RESID 112 (Q): C 179.694 179.694 178.587 1.107 RESID 112 (Q): CA 59.104 59.104 59.203 -0.099 RESID 112 (Q): CB 26.831 26.831 27.648 -0.818 RESID 112 (Q): H 8.081 8.081 8.809 -0.728 RESID 113 (E): N 121.141 121.141 120.043 1.098 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.091 -0.733 RESID 113 (E): CB 28.283 28.283 29.148 -0.865 RESID 113 (E): H 7.593 7.593 7.651 -0.058 RESID 114 (Q): N 118.198 118.198 119.392 -1.194 RESID 114 (Q): C 178.242 178.242 178.652 -0.410 RESID 114 (Q): CA 59.583 59.583 59.468 0.115 RESID 114 (Q): CB 26.944 26.944 28.936 -1.992 RESID 114 (Q): H 7.933 7.933 8.162 -0.229 RESID 115 (I): N 118.448 118.448 120.117 -1.669 RESID 115 (I): C 179.560 179.560 178.369 1.191 RESID 115 (I): CA 65.155 65.155 64.783 0.372 RESID 115 (I): CB 37.279 37.279 37.771 -0.492 RESID 115 (I): H 8.568 8.568 8.620 -0.052 RESID 116 (G): N 111.302 111.302 108.086 3.216 RESID 116 (G): C 176.050 176.050 175.614 0.436 RESID 116 (G): CA 46.771 46.771 46.834 -0.063 RESID 116 (G): H 8.091 8.091 8.101 -0.010 RESID 117 (W): N 121.876 121.876 121.029 0.847 RESID 117 (W): C 178.942 178.942 178.213 0.729 RESID 117 (W): CA 61.621 61.621 58.708 2.913 RESID 117 (W): CB 26.857 26.857 29.503 -2.646 RESID 117 (W): H 8.199 8.199 7.819 0.380 RESID 118 (M): N 116.528 116.528 118.251 -1.723 RESID 118 (M): C 177.384 177.384 177.288 0.096 RESID 118 (M): CA 59.275 59.275 57.814 1.461 RESID 118 (M): CB 33.959 33.959 32.405 1.554 RESID 118 (M): H 8.442 8.442 8.366 0.076 RESID 119 (T): N 105.036 105.036 108.688 -3.652 RESID 119 (T): C 173.698 173.698 174.626 -0.928 RESID 119 (T): CA 60.667 60.667 61.542 -0.875 RESID 119 (T): CB 69.513 69.513 69.164 0.349 RESID 119 (T): H 7.840 7.840 7.820 0.020 RESID 120 (H): N 123.828 123.828 123.498 0.330 RESID 120 (H): CA 56.865 56.865 56.478 0.387 RESID 120 (H): CB 28.064 28.064 31.288 -3.224 RESID 120 (H): H 7.160 7.160 7.872 -0.712 RESID 121 (N): N 119.862 119.862 120.265 -0.403 RESID 121 (N): C 172.676 172.676 173.446 -0.770 RESID 121 (N): CA 48.832 48.832 50.645 -1.813 RESID 121 (N): CB 39.097 39.097 38.145 0.952 RESID 121 (N): H 7.310 7.310 7.367 -0.057 RESID 123 (P): C 177.534 177.534 176.074 1.460 RESID 123 (P): CA 63.741 63.741 63.263 0.478 RESID 123 (P): CB 31.775 31.775 32.266 -0.491 RESID 124 (I): N 122.925 122.925 121.971 0.954 RESID 124 (I): C 176.283 176.283 174.814 1.469 RESID 124 (I): CA 58.730 58.730 57.183 1.547 RESID 124 (I): CB 37.233 37.233 37.900 -0.666 RESID 124 (I): H 8.174 8.174 8.636 -0.462 RESID 125 (P): C 176.868 176.868 177.637 -0.769 RESID 125 (P): CA 62.385 62.385 62.088 0.297 RESID 125 (P): CB 27.782 27.782 29.736 -1.954 RESID 126 (V): N 116.272 116.272 118.631 -2.359 RESID 126 (V): C 176.584 176.584 177.196 -0.612 RESID 126 (V): CA 65.369 65.369 65.714 -0.345 RESID 126 (V): CB 29.835 29.835 30.441 -0.606 RESID 126 (V): H 8.968 8.968 8.113 0.855 RESID 127 (G): N 106.453 106.453 108.811 -2.358 RESID 127 (G): C 174.703 174.703 175.557 -0.854 RESID 127 (G): CA 46.759 46.759 47.262 -0.503 RESID 127 (G): H 7.649 7.649 8.430 -0.781 RESID 128 (E): N 121.659 121.659 121.849 -0.190 RESID 128 (E): C 179.564 179.564 178.636 0.928 RESID 128 (E): CA 57.803 57.803 59.112 -1.309 RESID 128 (E): CB 28.427 28.427 29.515 -1.089 RESID 128 (E): H 7.491 7.491 7.532 -0.041 RESID 129 (I): N 121.519 121.519 119.688 1.831 RESID 129 (I): C 176.160 176.160 177.574 -1.414 RESID 129 (I): CA 64.796 64.796 63.629 1.167 RESID 129 (I): CB 37.048 37.048 36.413 0.635 RESID 129 (I): H 7.994 7.994 7.988 0.006 RESID 130 (Y): N 117.160 117.160 120.126 -2.966 RESID 130 (Y): C 178.253 178.253 177.344 0.909 RESID 130 (Y): CA 55.169 55.169 60.297 -5.128 RESID 130 (Y): CB 35.832 35.832 37.777 -1.945 RESID 130 (Y): H 7.161 7.161 7.715 -0.554 RESID 131 (K): N 116.788 116.788 119.302 -2.514 RESID 131 (K): C 177.725 177.725 178.874 -1.149 RESID 131 (K): CA 59.987 59.987 59.805 0.182 RESID 131 (K): CB 31.065 31.065 32.185 -1.120 RESID 131 (K): H 7.892 7.892 7.808 0.084 RESID 132 (R): N 118.026 118.026 118.730 -0.704 RESID 132 (R): C 179.174 179.174 178.999 0.175 RESID 132 (R): CA 59.443 59.443 59.018 0.425 RESID 132 (R): CB 28.352 28.352 29.456 -1.104 RESID 132 (R): H 7.443 7.443 7.852 -0.409 RESID 133 (W): N 122.221 122.221 119.656 2.565 RESID 133 (W): C 178.412 178.412 178.927 -0.515 RESID 133 (W): CA 57.964 57.964 58.944 -0.980 RESID 133 (W): CB 28.473 28.473 28.268 0.205 RESID 133 (W): H 7.838 7.838 7.586 0.252 RESID 134 (I): N 119.651 119.651 120.013 -0.362 RESID 134 (I): C 178.206 178.206 178.270 -0.064 RESID 134 (I): CA 64.967 64.967 65.792 -0.825 RESID 134 (I): CB 36.899 36.899 37.467 -0.568 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.019 1.544 RESID 135 (I): C 178.458 178.458 178.090 0.368 RESID 135 (I): CA 65.746 65.746 65.372 0.374 RESID 135 (I): CB 36.587 36.587 37.688 -1.101 RESID 135 (I): H 8.721 8.721 8.127 0.594 RESID 136 (L): N 122.910 122.910 120.915 1.995 RESID 136 (L): C 180.667 180.667 178.850 1.817 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.225 -0.030 RESID 137 (G): N 108.300 108.300 106.979 1.321 RESID 137 (G): C 175.559 175.559 176.094 -0.535 RESID 137 (G): CA 47.114 47.114 47.262 -0.148 RESID 137 (G): H 8.104 8.104 8.064 0.040 RESID 138 (L): N 123.101 123.101 122.765 0.336 RESID 138 (L): C 178.850 178.850 178.765 0.085 RESID 138 (L): CA 57.568 57.568 57.619 -0.051 RESID 138 (L): CB 40.986 40.986 41.432 -0.446 RESID 138 (L): H 9.333 9.333 8.268 1.065 RESID 139 (N): N 117.852 117.852 117.543 0.309 RESID 139 (N): C 177.742 177.742 177.446 0.296 RESID 139 (N): CA 56.533 56.533 56.579 -0.046 RESID 139 (N): CB 38.540 38.540 38.469 0.071 RESID 139 (N): H 8.600 8.600 8.358 0.242 RESID 140 (K): N 119.693 119.693 120.379 -0.686 RESID 140 (K): C 178.941 178.941 179.061 -0.120 RESID 140 (K): CA 59.532 59.532 59.395 0.137 RESID 140 (K): CB 31.590 31.590 32.382 -0.792 RESID 140 (K): H 7.498 7.498 7.561 -0.063 RESID 141 (I): N 120.496 120.496 120.150 0.346 RESID 141 (I): C 178.242 178.242 177.886 0.356 RESID 141 (I): CA 64.715 64.715 65.364 -0.649 RESID 141 (I): CB 37.361 37.361 38.048 -0.687 RESID 141 (I): H 7.830 7.830 7.970 -0.140 RESID 142 (V): N 118.907 118.907 118.918 -0.011 RESID 142 (V): C 178.837 178.837 177.916 0.921 RESID 142 (V): CA 65.073 65.073 65.946 -0.873 RESID 142 (V): CB 30.815 30.815 31.324 -0.509 RESID 142 (V): H 8.405 8.405 8.210 0.195 RESID 143 (R): N 118.053 118.053 119.377 -1.324 RESID 143 (R): C 177.905 177.905 178.057 -0.152 RESID 143 (R): CA 57.985 57.985 58.925 -0.940 RESID 143 (R): CB 29.022 29.022 30.482 -1.460 RESID 143 (R): H 7.497 7.497 8.085 -0.588 RESID 144 (M): N 117.938 117.938 118.770 -0.832 RESID 144 (M): C 177.038 177.038 178.318 -1.280 RESID 144 (M): CA 57.002 57.002 56.446 0.556 RESID 144 (M): CB 31.937 31.937 32.724 -0.787 RESID 144 (M): H 7.794 7.794 7.784 0.010 RESID 145 (Y): N 117.996 117.996 123.025 -5.029 RESID 145 (Y): C 175.823 175.823 173.911 1.912 RESID 145 (Y): CA 58.392 58.392 57.394 0.998 RESID 145 (Y): CB 38.055 38.055 36.666 1.389 RESID 145 (Y): H 7.957 7.957 8.139 -0.182 RESID 146 (S): N 117.703 117.703 114.555 3.148 RESID 146 (S): CA 55.843 55.843 55.301 0.542 RESID 146 (S): CB 62.819 62.819 64.453 -1.633 RESID 146 (S): H 7.816 7.816 7.888 -0.072 RESID 147 (P): C 177.307 177.307 176.961 0.346 RESID 147 (P): CA 62.982 62.982 62.486 0.496 RESID 147 (P): CB 31.105 31.105 32.144 -1.039 RESID 148 (T): N 114.189 114.189 110.472 3.717 RESID 148 (T): C 174.384 174.384 174.188 0.196 RESID 148 (T): CA 61.754 61.754 61.904 -0.150 RESID 148 (T): CB 69.126 69.126 69.339 -0.213 RESID 148 (T): H 8.243 8.243 8.033 0.210 RESID 149 (S): N 118.039 118.039 116.076 1.963 RESID 149 (S): C 176.049 176.049 173.984 2.065 RESID 149 (S): CA 57.084 57.084 57.563 -0.479 RESID 149 (S): CB 63.773 63.773 64.568 -0.795 RESID 149 (S): H 8.209 8.209 8.199 0.010 RESID 150 (I): N 123.218 123.218 118.148 5.070 RESID 150 (I): C 175.838 175.838 176.836 -0.998 RESID 150 (I): CA 61.409 61.409 61.650 -0.241 RESID 150 (I): CB 37.304 37.304 36.111 1.193 RESID 150 (I): H 8.462 8.462 8.363 0.099 RESID 151 (L): N 120.025 120.025 123.344 -3.319 RESID 151 (L): C 177.716 177.716 177.221 0.495 RESID 151 (L): CA 56.064 56.064 57.238 -1.174 RESID 151 (L): CB 40.557 40.557 42.315 -1.758 RESID 151 (L): H 7.571 7.571 7.226 0.345 RESID 152 (D): N 116.908 116.908 114.572 2.336 RESID 152 (D): C 175.895 175.895 176.067 -0.172 RESID 152 (D): CA 53.746 53.746 53.041 0.705 RESID 152 (D): CB 41.286 41.286 40.831 0.455 RESID 152 (D): H 7.630 7.630 8.268 -0.638 RESID 153 (I): N 122.319 122.319 123.473 -1.154 RESID 153 (I): C 173.853 173.853 175.214 -1.361 RESID 153 (I): CA 59.638 59.638 60.796 -1.158 RESID 153 (I): CB 34.747 34.747 35.471 -0.724 RESID 153 (I): H 7.403 7.403 7.438 -0.035 RESID 154 (R): N 124.387 124.387 126.253 -1.866 RESID 154 (R): C 175.827 175.827 175.154 0.673 RESID 154 (R): CA 53.765 53.765 54.072 -0.307 RESID 154 (R): CB 31.680 31.680 32.599 -0.919 RESID 154 (R): H 8.139 8.139 7.909 0.230 RESID 155 (Q): N 127.249 127.249 125.449 1.800 RESID 155 (Q): C 177.138 177.138 176.446 0.692 RESID 155 (Q): CA 55.402 55.402 56.055 -0.653 RESID 155 (Q): CB 26.369 26.369 29.211 -2.842 RESID 155 (Q): H 7.672 7.672 7.609 0.063 RESID 156 (G): N 116.938 116.938 113.580 3.358 RESID 156 (G): C 173.487 173.487 174.850 -1.363 RESID 156 (G): CA 44.636 44.636 43.384 1.252 RESID 156 (G): H 9.758 9.758 9.007 0.751 RESID 157 (P): C 177.032 177.032 176.915 0.117 RESID 157 (P): CA 65.230 65.230 64.642 0.588 RESID 157 (P): CB 29.734 29.734 31.948 -2.214 RESID 158 (K): N 115.461 115.461 115.377 0.084 RESID 158 (K): C 175.647 175.647 175.736 -0.089 RESID 158 (K): CA 53.583 53.583 55.175 -1.593 RESID 158 (K): CB 31.253 31.253 32.328 -1.075 RESID 158 (K): H 8.450 8.450 8.119 0.331 RESID 159 (E): N 126.095 126.095 122.332 3.763 RESID 159 (E): C 174.613 174.613 174.928 -0.315 RESID 159 (E): CA 53.043 53.043 53.499 -0.456 RESID 159 (E): CB 30.960 30.960 30.343 0.617 RESID 159 (E): H 6.953 6.953 7.603 -0.650 RESID 160 (P): C 177.565 177.565 176.963 0.602 RESID 160 (P): CA 62.981 62.981 63.223 -0.242 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.240 3.047 RESID 161 (F): C 176.802 176.802 176.863 -0.061 RESID 161 (F): CA 62.535 62.535 62.264 0.271 RESID 161 (F): CB 38.448 38.448 39.727 -1.279 RESID 161 (F): H 9.394 9.394 9.178 0.216 RESID 162 (R): N 116.012 116.012 117.491 -1.479 RESID 162 (R): C 177.306 177.306 177.416 -0.110 RESID 162 (R): CA 59.309 59.309 58.657 0.652 RESID 162 (R): CB 28.973 28.973 28.754 0.219 RESID 162 (R): H 8.971 8.971 8.396 0.575 RESID 163 (D): N 119.311 119.311 120.774 -1.463 RESID 163 (D): C 178.200 178.200 177.582 0.618 RESID 163 (D): CA 56.674 56.674 56.806 -0.132 RESID 163 (D): CB 39.404 39.404 40.727 -1.323 RESID 163 (D): H 6.904 6.904 7.751 -0.847 RESID 164 (Y): N 124.751 124.751 121.826 2.925 RESID 164 (Y): C 175.827 175.827 177.644 -1.817 RESID 164 (Y): CA 59.022 59.022 60.933 -1.911 RESID 164 (Y): CB 37.334 37.334 38.243 -0.909 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.949 1.502 RESID 165 (V): C 177.809 177.809 177.879 -0.070 RESID 165 (V): CA 65.890 65.890 66.854 -0.964 RESID 165 (V): CB 30.516 30.516 31.068 -0.552 RESID 165 (V): H 8.199 8.199 8.027 0.172 RESID 166 (D): N 117.911 117.911 119.626 -1.715 RESID 166 (D): C 178.810 178.810 178.997 -0.187 RESID 166 (D): CA 57.211 57.211 57.495 -0.284 RESID 166 (D): CB 40.419 40.419 40.146 0.273 RESID 166 (D): H 7.436 7.436 7.808 -0.372 RESID 167 (R): N 119.417 119.417 119.907 -0.490 RESID 167 (R): C 178.956 178.956 178.707 0.249 RESID 167 (R): CA 59.500 59.500 59.270 0.230 RESID 167 (R): CB 29.748 29.748 30.213 -0.465 RESID 167 (R): H 7.846 7.846 7.920 -0.074 RESID 168 (F): N 124.802 124.802 121.345 3.457 RESID 168 (F): C 177.173 177.173 177.087 0.086 RESID 168 (F): CA 61.738 61.738 61.861 -0.123 RESID 168 (F): CB 38.397 38.397 38.839 -0.442 RESID 168 (F): H 8.937 8.937 8.538 0.399 RESID 169 (Y): N 116.773 116.773 119.449 -2.676 RESID 169 (Y): C 178.933 178.933 177.411 1.522 RESID 169 (Y): CA 62.795 62.795 62.149 0.646 RESID 169 (Y): CB 36.463 36.463 38.444 -1.981 RESID 169 (Y): H 8.588 8.588 8.772 -0.184 RESID 170 (K): N 121.137 121.137 119.328 1.809 RESID 170 (K): C 179.460 179.460 179.165 0.295 RESID 170 (K): CA 59.469 59.469 59.287 0.182 RESID 170 (K): CB 31.416 31.416 31.901 -0.485 RESID 170 (K): H 8.188 8.188 8.357 -0.169 RESID 171 (T): N 117.164 117.164 116.448 0.716 RESID 171 (T): C 175.757 175.757 176.122 -0.365 RESID 171 (T): CA 65.985 65.985 65.634 0.351 RESID 171 (T): CB 67.866 67.866 68.475 -0.609 RESID 171 (T): H 7.593 7.593 7.853 -0.260 RESID 172 (L): N 122.652 122.652 121.870 0.782 RESID 172 (L): C 178.272 178.272 179.059 -0.787 RESID 172 (L): CA 57.093 57.093 57.595 -0.502 RESID 172 (L): CB 41.061 41.061 41.585 -0.524 RESID 172 (L): H 7.822 7.822 8.084 -0.262 RESID 173 (R): N 116.836 116.836 117.926 -1.090 RESID 173 (R): C 177.861 177.861 178.280 -0.419 RESID 173 (R): CA 57.454 57.454 58.168 -0.714 RESID 173 (R): CB 28.836 28.836 29.396 -0.560 RESID 173 (R): H 7.868 7.868 7.984 -0.116 RESID 174 (A): N 122.072 122.072 119.224 2.848 RESID 174 (A): C 178.754 178.754 177.543 1.211 RESID 174 (A): CA 53.140 53.140 52.145 0.995 RESID 174 (A): CB 17.696 17.696 19.009 -1.312 RESID 174 (A): H 7.502 7.502 7.253 0.249 RESID 175 (E): N 118.608 118.608 118.961 -0.353 RESID 175 (E): CA 56.862 56.862 55.606 1.256 RESID 175 (E): CB 29.061 29.061 30.474 -1.413 RESID 175 (E): H 7.891 7.891 7.445 0.446 RESID 176 (Q): C 176.010 176.010 174.678 1.332 RESID 176 (Q): CA 55.871 55.871 55.434 0.438 RESID 176 (Q): CB 27.612 27.612 28.133 -0.521 RESID 177 (A): N 123.211 123.211 126.677 -3.466 RESID 177 (A): C 177.935 177.935 176.056 1.879 RESID 177 (A): CA 52.492 52.492 50.669 1.823 RESID 177 (A): CB 18.267 18.267 21.143 -2.876 RESID 177 (A): H 7.910 7.910 8.237 -0.327 RESID 178 (S): N 114.405 114.405 115.410 -1.005 RESID 178 (S): C 174.829 174.829 175.719 -0.890 RESID 178 (S): CA 57.818 57.818 58.643 -0.825 RESID 178 (S): CB 63.324 63.324 64.772 -1.448 RESID 178 (S): H 8.050 8.050 8.355 -0.305 RESID 179 (Q): N 121.601 121.601 121.516 0.085 RESID 179 (Q): CA 56.477 56.477 59.318 -2.841 RESID 179 (Q): CB 28.612 28.612 28.719 -0.107 RESID 179 (Q): H 8.387 8.387 9.093 -0.706 RESID 182 (K): C 177.038 177.038 178.885 -1.847 RESID 183 (N): N 119.440 119.440 119.044 0.396 RESID 183 (N): C 175.535 175.535 177.377 -1.842 RESID 183 (N): CA 53.510 53.510 56.775 -3.265 RESID 183 (N): CB 38.063 38.063 38.487 -0.424 RESID 183 (N): H 8.361 8.361 8.376 -0.015 RESID 184 (A): N 123.874 123.874 122.480 1.394 RESID 184 (A): C 178.395 178.395 179.103 -0.708 RESID 184 (A): CA 53.252 53.252 54.968 -1.716 RESID 184 (A): CB 18.013 18.013 18.319 -0.305 RESID 184 (A): H 8.113 8.113 7.660 0.453 RESID 185 (A): N 122.374 122.374 121.464 0.910 RESID 185 (A): C 179.011 179.011 179.361 -0.350 RESID 185 (A): CA 52.991 52.991 55.496 -2.505 RESID 185 (A): CB 17.509 17.509 18.579 -1.070 RESID 185 (A): H 8.228 8.228 7.859 0.369 RESID 186 (T): N 114.868 114.868 110.176 4.692 RESID 186 (T): C 175.524 175.524 176.880 -1.356 RESID 186 (T): CA 64.805 64.805 65.686 -0.881 RESID 186 (T): CB 68.599 68.599 69.163 -0.564 RESID 186 (T): H 8.065 8.065 8.006 0.059 RESID 187 (E): N 120.429 120.429 120.178 0.251 RESID 187 (E): C 177.966 177.966 177.584 0.382 RESID 187 (E): CA 59.121 59.121 58.471 0.649 RESID 187 (E): CB 28.388 28.388 30.321 -1.933 RESID 187 (E): H 8.501 8.501 8.140 0.361 RESID 188 (T): N 113.138 113.138 113.635 -0.497 RESID 188 (T): C 176.432 176.432 175.892 0.540 RESID 188 (T): CA 64.518 64.518 64.537 -0.020 RESID 188 (T): CB 68.412 68.412 70.347 -1.935 RESID 188 (T): H 7.655 7.655 8.256 -0.601 RESID 189 (L): N 123.675 123.675 123.674 0.001 RESID 189 (L): C 177.464 177.464 178.304 -0.840 RESID 189 (L): CA 57.020 57.020 58.132 -1.112 RESID 189 (L): CB 41.061 41.061 41.015 0.046 RESID 189 (L): H 7.774 7.774 7.929 -0.155 RESID 190 (L): N 119.986 119.986 120.529 -0.543 RESID 190 (L): C 180.380 180.380 177.883 2.497 RESID 190 (L): CA 57.020 57.020 57.835 -0.815 RESID 190 (L): CB 40.622 40.622 41.176 -0.554 RESID 190 (L): H 7.555 7.555 7.747 -0.192 RESID 191 (V): N 117.204 117.204 112.350 4.854 RESID 191 (V): C 177.419 177.419 178.611 -1.192 RESID 191 (V): CA 65.633 65.633 64.181 1.452 RESID 191 (V): CB 30.956 30.956 31.206 -0.250 RESID 191 (V): H 7.362 7.362 7.309 0.054 RESID 192 (Q): N 117.410 117.410 121.283 -3.873 RESID 192 (Q): C 177.688 177.688 177.758 -0.070 RESID 192 (Q): CA 58.390 58.390 58.559 -0.169 RESID 192 (Q): CB 27.993 27.993 28.614 -0.621 RESID 192 (Q): H 7.833 7.833 8.626 -0.793 RESID 193 (N): N 115.828 115.828 115.147 0.681 RESID 193 (N): C 174.885 174.885 173.987 0.898 RESID 193 (N): CA 52.412 52.412 52.959 -0.547 RESID 193 (N): CB 37.762 37.762 39.425 -1.663 RESID 193 (N): H 7.754 7.754 8.394 -0.640 RESID 194 (A): N 124.973 124.973 122.713 2.260 RESID 194 (A): C 175.707 175.707 176.778 -1.071 RESID 194 (A): CA 51.299 51.299 51.944 -0.645 RESID 194 (A): CB 17.899 17.899 19.603 -1.704 RESID 194 (A): H 7.223 7.223 7.495 -0.272 RESID 195 (N): N 119.681 119.681 119.737 -0.056 RESID 195 (N): C 172.979 172.979 175.356 -2.377 RESID 195 (N): CA 50.977 50.977 52.224 -1.247 RESID 195 (N): CB 34.826 34.826 37.639 -2.813 RESID 195 (N): H 8.998 8.998 8.381 0.617 RESID 196 (P): C 178.957 178.957 178.223 0.734 RESID 196 (P): CA 66.313 66.313 66.038 0.275 RESID 196 (P): CB 31.188 31.188 31.795 -0.607 RESID 197 (D): N 115.972 115.972 117.432 -1.460 RESID 197 (D): C 179.114 179.114 178.105 1.009 RESID 197 (D): CA 56.882 56.882 56.358 0.524 RESID 197 (D): CB 40.323 40.323 40.616 -0.293 RESID 197 (D): H 7.626 7.626 9.136 -1.510 RESID 198 (C): N 116.920 116.920 119.292 -2.372 RESID 198 (C): C 176.548 176.548 176.150 0.398 RESID 198 (C): CA 63.112 63.112 61.785 1.327 RESID 198 (C): CB 27.065 27.065 28.282 -1.217 RESID 198 (C): H 8.484 8.484 7.978 0.506 RESID 199 (K): N 122.047 122.047 121.061 0.986 RESID 199 (K): C 178.115 178.115 178.468 -0.353 RESID 199 (K): CA 60.964 60.964 60.010 0.954 RESID 199 (K): CB 31.374 31.374 32.357 -0.983 RESID 199 (K): H 9.403 9.403 8.561 0.842 RESID 200 (T): N 113.368 113.368 112.661 0.707 RESID 200 (T): C 176.421 176.421 176.570 -0.149 RESID 200 (T): CA 66.219 66.219 65.761 0.458 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.707 -0.194 RESID 201 (I): N 122.754 122.754 121.767 0.987 RESID 201 (I): C 178.422 178.422 178.313 0.109 RESID 201 (I): CA 63.967 63.967 63.975 -0.008 RESID 201 (I): CB 37.242 37.242 37.833 -0.591 RESID 201 (I): H 6.717 6.717 7.064 -0.347 RESID 202 (L): N 119.172 119.172 120.406 -1.234 RESID 202 (L): C 180.658 180.658 178.975 1.683 RESID 202 (L): CA 57.088 57.088 57.771 -0.683 RESID 202 (L): CB 40.987 40.987 41.516 -0.529 RESID 202 (L): H 8.393 8.393 8.420 -0.027 RESID 203 (K): N 119.364 119.364 118.610 0.754 RESID 203 (K): C 178.347 178.347 177.104 1.243 RESID 203 (K): CA 58.297 58.297 57.970 0.327 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.479 -0.072 RESID 204 (A): N 120.509 120.509 121.106 -0.597 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.929 52.929 51.782 1.147 RESID 204 (A): CB 17.493 17.493 19.321 -1.828 RESID 204 (A): H 7.076 7.076 7.431 -0.355 RESID 205 (L): N 118.566 118.566 120.445 -1.879 RESID 205 (L): C 178.468 178.468 177.439 1.029 RESID 205 (L): CA 55.890 55.890 54.349 1.541 RESID 205 (L): CB 41.396 41.396 42.413 -1.017 RESID 205 (L): H 7.325 7.325 7.247 0.078 RESID 206 (G): N 104.977 104.977 107.462 -2.485 RESID 206 (G): C 171.732 171.732 174.932 -3.200 RESID 206 (G): CA 43.912 43.912 44.333 -0.421 RESID 206 (G): H 7.392 7.392 8.436 -1.044 RESID 207 (P): C 178.103 178.103 177.615 0.488 RESID 207 (P): CA 63.017 63.017 63.915 -0.898 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.874 3.116 RESID 208 (G): C 174.548 174.548 173.994 0.554 RESID 208 (G): CA 44.911 44.911 44.200 0.711 RESID 208 (G): H 8.660 8.660 8.092 0.568 RESID 209 (A): N 123.671 123.671 123.853 -0.182 RESID 209 (A): C 177.737 177.737 177.349 0.388 RESID 209 (A): CA 52.003 52.003 52.518 -0.515 RESID 209 (A): CB 18.649 18.649 19.223 -0.574 RESID 209 (A): H 7.060 7.060 7.718 -0.658 RESID 210 (T): N 113.573 113.573 114.638 -1.065 RESID 210 (T): C 175.876 175.876 176.043 -0.167 RESID 210 (T): CA 59.969 59.969 61.614 -1.645 RESID 210 (T): CB 70.921 70.921 70.173 0.748 RESID 210 (T): H 8.509 8.509 8.010 0.499 RESID 211 (L): N 122.818 122.818 123.688 -0.870 RESID 211 (L): C 179.156 179.156 179.027 0.129 RESID 211 (L): CA 57.717 57.717 58.709 -0.992 RESID 211 (L): CB 40.094 40.094 41.360 -1.266 RESID 211 (L): H 8.808 8.808 8.739 0.069 RESID 212 (E): N 117.954 117.954 119.373 -1.419 RESID 212 (E): C 179.562 179.562 178.878 0.684 RESID 212 (E): CA 59.912 59.912 59.858 0.054 RESID 212 (E): CB 28.175 28.175 29.307 -1.132 RESID 212 (E): H 8.486 8.486 8.760 -0.274 RESID 213 (E): N 120.923 120.923 119.449 1.474 RESID 213 (E): C 180.145 180.145 179.075 1.070 RESID 213 (E): CA 59.008 59.008 59.101 -0.093 RESID 213 (E): CB 28.702 28.702 29.201 -0.499 RESID 213 (E): H 7.686 7.686 7.569 0.117 RESID 214 (M): N 120.367 120.367 119.594 0.773 RESID 214 (M): C 177.479 177.479 178.362 -0.883 RESID 214 (M): CA 59.799 59.799 59.923 -0.124 RESID 214 (M): CB 32.189 32.189 32.584 -0.395 RESID 214 (M): H 8.438 8.438 8.418 0.020 RESID 215 (M): N 117.265 117.265 119.553 -2.288 RESID 215 (M): C 179.727 179.727 178.225 1.502 RESID 215 (M): CA 58.940 58.940 58.495 0.445 RESID 215 (M): CB 31.807 31.807 32.123 -0.317 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 115.090 1.975 RESID 216 (T): C 176.723 176.723 176.930 -0.207 RESID 216 (T): CA 66.075 66.075 66.338 -0.263 RESID 216 (T): CB 68.120 68.120 68.745 -0.625 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.310 -1.026 RESID 217 (A): C 179.598 179.598 178.255 1.343 RESID 217 (A): CA 54.428 54.428 54.411 0.017 RESID 217 (A): CB 18.026 18.026 18.600 -0.574 RESID 217 (A): H 7.900 7.900 8.073 -0.173 RESID 218 (C): N 111.318 111.318 116.220 -4.902 RESID 218 (C): C 175.569 175.569 174.071 1.498 RESID 218 (C): CA 59.945 59.945 58.139 1.806 RESID 218 (C): CB 27.627 27.627 28.497 -0.870 RESID 218 (C): H 7.318 7.318 7.637 -0.319 RESID 219 (Q): N 122.549 122.549 121.408 1.141 RESID 219 (Q): C 176.515 176.515 176.276 0.239 RESID 219 (Q): CA 57.863 57.863 56.944 0.919 RESID 219 (Q): CB 27.685 27.685 28.161 -0.476 RESID 219 (Q): H 7.437 7.437 7.362 0.075 RESID 220 (G): N 110.115 110.115 113.071 -2.956 RESID 220 (G): C 174.546 174.546 173.898 0.648 RESID 220 (G): CA 44.931 44.931 45.491 -0.560 RESID 220 (G): H 8.555 8.555 8.726 -0.171 N HA C CA CB H RESID 3 (V): -0.205 ----- -0.308 -1.875 -2.122 -0.161 RESID 4 (Q): 0.363 ----- 1.258 -0.040 -0.926 -0.217 RESID 5 (N): 1.913 ----- -0.246 -2.941 -1.520 0.032 RESID 6 (L): -4.851 ----- 1.500 -0.150 -1.617 -0.590 RESID 7 (Q): -1.333 ----- -0.053 0.390 -0.187 -0.659 RESID 8 (G): 1.329 ----- 0.305 -0.172 ----- 0.392 RESID 9 (Q): 1.494 ----- -0.420 -1.097 -0.432 -0.164 RESID 10 (M): -1.865 ----- -0.447 -0.243 -0.583 -0.219 RESID 11 (V): 4.339 ----- 0.317 0.771 -0.722 0.110 RESID 12 (H): 0.101 ----- ----- 1.009 0.637 -0.083 RESID 13 (Q): -0.853 ----- -0.348 -0.477 0.784 0.141 RESID 14 (A): -1.029 ----- 0.294 -0.460 -1.654 -0.044 RESID 15 (I): -1.101 ----- -1.800 -0.182 -0.565 -0.318 RESID 16 (S): 0.689 ----- 0.008 -1.815 -0.343 -0.079 RESID 17 (P): ----- ----- 0.380 -0.705 -0.860 ----- RESID 18 (R): -0.697 ----- 1.141 -0.685 -1.093 -0.662 RESID 19 (T): 2.181 ----- -0.893 -0.939 -0.661 0.268 RESID 20 (L): -1.019 ----- -0.678 -0.574 -1.223 -0.638 RESID 21 (N): -1.153 ----- 0.077 -0.797 -1.158 0.219 RESID 22 (A): -0.983 ----- ----- -0.753 -0.622 -0.276 RESID 23 (W): ----- ----- -2.193 -2.005 -0.566 ----- RESID 24 (V): 0.175 ----- 0.463 0.021 -0.526 0.110 RESID 25 (K): -3.475 ----- 0.072 -1.042 -1.549 0.187 RESID 26 (V): ----- ----- -0.537 -1.021 ----- ----- RESID 27 (V): 1.696 ----- 1.337 -0.775 -0.835 -0.115 RESID 28 (E): 0.718 ----- -0.754 -0.520 -0.540 0.583 RESID 29 (E): -1.944 ----- -0.205 -0.062 -0.480 -0.021 RESID 30 (K): -3.596 ----- 0.875 1.058 1.311 0.065 RESID 31 (A): 0.269 ----- -2.705 -1.791 -1.866 0.501 RESID 32 (F): -3.338 ----- 0.073 1.574 -1.440 -0.847 RESID 33 (S): -3.007 ----- -1.358 0.471 -1.450 -0.502 RESID 34 (P): ----- ----- 0.473 0.488 -0.929 ----- RESID 35 (E): -1.841 ----- -1.042 -0.371 -0.170 0.766 RESID 36 (V): -2.520 ----- -0.353 -1.412 -1.377 0.368 RESID 37 (I): -0.855 ----- 0.504 0.003 -1.526 -0.146 RESID 38 (P): ----- ----- 1.160 -0.965 -1.948 ----- RESID 39 (M): -0.191 ----- -0.993 0.390 -0.494 -0.510 RESID 40 (F): -0.028 ----- 1.433 -0.168 -1.347 -0.246 RESID 41 (S): -0.818 ----- 0.005 0.522 ----- 0.141 RESID 42 (A): -1.256 ----- -0.074 -0.114 -1.513 0.252 RESID 44 (S): -2.931 ----- 0.962 -1.066 0.133 -0.464 RESID 45 (E): 3.709 ----- 0.715 0.242 -0.883 -0.201 RESID 46 (G): 4.896 ----- 0.374 0.261 ----- 0.599 RESID 47 (A): -4.402 ----- 1.378 0.607 -0.239 -0.043 RESID 48 (T): -6.781 ----- 0.070 -0.943 0.321 0.529 RESID 49 (P): ----- ----- -1.520 0.487 -1.912 ----- RESID 50 (Q): -0.827 ----- 1.094 0.540 -0.192 0.376 RESID 51 (D): 0.416 ----- -0.817 -0.059 0.040 0.248 RESID 52 (L): 0.636 ----- -0.132 -0.506 -2.341 -0.301 RESID 53 (N): 0.936 ----- 0.584 -0.021 -1.844 0.192 RESID 54 (T): 2.163 ----- 0.718 -0.391 -1.324 0.340 RESID 55 (M): 0.972 ----- 0.173 1.942 0.499 -0.077 RESID 56 (L): 0.936 ----- -0.454 0.138 -1.105 0.477 RESID 57 (N): -2.108 ----- -0.638 -1.248 -1.245 -0.273 RESID 58 (T): -2.993 ----- -0.713 -1.605 -0.145 -0.387 RESID 59 (V): 4.406 ----- -0.646 2.041 -0.719 -0.237 RESID 60 (G): 2.252 ----- -0.789 -2.415 ----- 0.691 RESID 61 (G): 0.422 ----- -1.492 -1.052 ----- -0.190 RESID 62 (H): -3.553 ----- ----- -0.371 0.394 0.446 RESID 63 (Q): -4.966 ----- 1.463 0.894 -0.804 0.281 RESID 64 (A): 0.064 ----- 1.401 -0.132 -0.836 0.172 RESID 65 (A): 0.355 ----- -0.064 -0.693 -1.171 -0.341 RESID 66 (M): -2.554 ----- 1.080 -2.045 -2.323 -0.157 RESID 67 (Q): 2.141 ----- -0.090 -0.363 -1.285 -0.026 RESID 68 (M): -0.806 ----- 1.240 0.649 -0.474 -0.136 RESID 69 (L): 3.363 ----- -0.397 0.514 -0.539 -0.111 RESID 70 (K): -0.618 ----- 0.249 -1.042 -1.474 -0.059 RESID 71 (E): 0.936 ----- 0.206 -0.049 -0.837 0.226 RESID 72 (T): 1.101 ----- -0.553 -0.434 -0.521 0.115 RESID 73 (I): 0.266 ----- -0.732 -0.428 -0.824 -0.328 RESID 74 (N): -1.169 ----- 1.049 -1.129 -1.157 -0.420 RESID 75 (E): 1.345 ----- 1.024 -0.141 -0.730 0.052 RESID 76 (E): 1.556 ----- 0.896 -0.631 -2.292 -0.032 RESID 77 (A): 3.022 ----- -0.698 -0.428 -1.337 0.310 RESID 78 (A): -0.915 ----- 1.393 -0.717 -1.470 -0.293 RESID 79 (E): 2.457 ----- -0.078 -0.872 -1.528 0.073 RESID 80 (W): -0.746 ----- 1.626 0.842 -0.936 -0.301 RESID 81 (D): 0.888 ----- 0.479 -0.091 -1.898 0.005 RESID 82 (R): 2.134 ----- 0.012 0.048 -0.708 0.400 RESID 83 (L): -1.280 ----- -0.825 -1.842 -0.864 -0.289 RESID 84 (H): 3.145 ----- ----- 0.129 -1.974 -0.317 RESID 85 (P): ----- ----- 0.183 0.074 -1.500 ----- RESID 86 (V): 1.775 ----- 0.344 -1.051 -0.621 0.100 RESID 87 (H): 2.662 ----- ----- 0.603 -1.578 0.522 RESID 88 (A): -0.981 ----- -0.677 -0.357 -0.351 -0.367 RESID 89 (G): 0.644 ----- -1.525 0.112 ----- -0.469 RESID 90 (P): ----- ----- 0.563 -0.463 -1.633 ----- RESID 91 (I): 5.463 ----- 0.289 -0.629 -0.846 0.177 RESID 92 (A): 0.796 ----- -2.289 -0.560 -1.174 -0.231 RESID 93 (P): ----- ----- 0.979 -0.881 -1.252 ----- RESID 94 (G): 8.496 ----- 0.422 -0.035 ----- 0.468 RESID 95 (Q): 1.201 ----- -0.108 -0.125 -2.348 -0.133 RESID 96 (M): 1.828 ----- 0.182 0.819 -0.804 0.093 RESID 97 (R): -1.001 ----- -1.717 -1.681 -2.040 0.088 RESID 98 (E): -2.322 ----- -0.157 -0.857 -0.772 -0.283 RESID 99 (P): ----- ----- 0.433 0.232 ----- ----- RESID 100 (R): 1.276 ----- -0.003 -1.309 -1.745 1.202 RESID 101 (G): 8.447 ----- 0.059 0.610 ----- 2.383 RESID 102 (S): -0.257 ----- 1.076 -0.158 -1.053 0.816 RESID 103 (D): -0.437 ----- 1.882 -0.488 0.246 -0.057 RESID 104 (I): 7.110 ----- -3.793 1.304 -1.693 -0.063 RESID 105 (A): -5.696 ----- -0.322 -1.535 -1.546 -0.640 RESID 106 (G): -4.322 ----- -1.767 -0.814 ----- -0.359 RESID 107 (T): -1.523 ----- 1.351 -1.502 -0.800 0.203 RESID 108 (T): -6.443 ----- -0.893 -0.982 -0.803 -0.520 RESID 109 (S): -4.685 ----- 0.403 -3.322 -0.900 -0.706 RESID 110 (T): -0.913 ----- 0.093 -0.994 0.434 0.404 RESID 111 (L): -0.538 ----- -0.079 -1.077 -1.186 0.062 RESID 112 (Q): -0.988 ----- 1.107 -0.099 -0.818 -0.728 RESID 113 (E): 1.098 ----- -1.293 -0.733 -0.865 -0.058 RESID 114 (Q): -1.194 ----- -0.410 0.115 -1.992 -0.229 RESID 115 (I): -1.669 ----- 1.191 0.372 -0.492 -0.052 RESID 116 (G): 3.216 ----- 0.436 -0.063 ----- -0.010 RESID 117 (W): 0.847 ----- 0.729 2.913 -2.646 0.380 RESID 118 (M): -1.723 ----- 0.096 1.461 1.554 0.076 RESID 119 (T): -3.652 ----- -0.928 -0.875 0.349 0.020 RESID 120 (H): 0.330 ----- ----- 0.387 -3.224 -0.712 RESID 121 (N): -0.403 ----- -0.770 -1.813 0.952 -0.057 RESID 123 (P): ----- ----- 1.460 0.478 -0.491 ----- RESID 124 (I): 0.954 ----- 1.469 1.547 -0.666 -0.462 RESID 125 (P): ----- ----- -0.769 0.297 -1.954 ----- RESID 126 (V): -2.359 ----- -0.612 -0.345 -0.606 0.855 RESID 127 (G): -2.358 ----- -0.854 -0.503 ----- -0.781 RESID 128 (E): -0.190 ----- 0.928 -1.309 -1.089 -0.041 RESID 129 (I): 1.831 ----- -1.414 1.167 0.635 0.006 RESID 130 (Y): -2.966 ----- 0.909 -5.128 -1.945 -0.554 RESID 131 (K): -2.514 ----- -1.149 0.182 -1.120 0.084 RESID 132 (R): -0.704 ----- 0.175 0.425 -1.104 -0.409 RESID 133 (W): 2.565 ----- -0.515 -0.980 0.205 0.252 RESID 134 (I): -0.362 ----- -0.064 -0.825 -0.568 0.442 RESID 135 (I): 1.544 ----- 0.368 0.374 -1.101 0.594 RESID 136 (L): 1.995 ----- 1.817 0.318 -1.101 -0.030 RESID 137 (G): 1.321 ----- -0.535 -0.148 ----- 0.040 RESID 138 (L): 0.336 ----- 0.085 -0.051 -0.446 1.065 RESID 139 (N): 0.309 ----- 0.296 -0.046 0.071 0.242 RESID 140 (K): -0.686 ----- -0.120 0.137 -0.792 -0.063 RESID 141 (I): 0.346 ----- 0.356 -0.649 -0.687 -0.140 RESID 142 (V): -0.011 ----- 0.921 -0.873 -0.509 0.195 RESID 143 (R): -1.324 ----- -0.152 -0.940 -1.460 -0.588 RESID 144 (M): -0.832 ----- -1.280 0.556 -0.787 0.010 RESID 145 (Y): -5.029 ----- 1.912 0.998 1.389 -0.182 RESID 146 (S): 3.148 ----- ----- 0.542 -1.633 -0.072 RESID 147 (P): ----- ----- 0.346 0.496 -1.039 ----- RESID 148 (T): 3.717 ----- 0.196 -0.150 -0.213 0.210 RESID 149 (S): 1.963 ----- 2.065 -0.479 -0.795 0.010 RESID 150 (I): 5.070 ----- -0.998 -0.241 1.193 0.099 RESID 151 (L): -3.319 ----- 0.495 -1.174 -1.758 0.345 RESID 152 (D): 2.336 ----- -0.172 0.705 0.455 -0.638 RESID 153 (I): -1.154 ----- -1.361 -1.158 -0.724 -0.035 RESID 154 (R): -1.866 ----- 0.673 -0.307 -0.919 0.230 RESID 155 (Q): 1.800 ----- 0.692 -0.653 -2.842 0.063 RESID 156 (G): 3.358 ----- -1.363 1.252 ----- 0.751 RESID 157 (P): ----- ----- 0.117 0.588 -2.214 ----- RESID 158 (K): 0.084 ----- -0.089 -1.593 -1.075 0.331 RESID 159 (E): 3.763 ----- -0.315 -0.456 0.617 -0.650 RESID 160 (P): ----- ----- 0.602 -0.242 -0.572 ----- RESID 161 (F): 3.047 ----- -0.061 0.271 -1.279 0.216 RESID 162 (R): -1.479 ----- -0.110 0.652 0.219 0.575 RESID 163 (D): -1.463 ----- 0.618 -0.132 -1.323 -0.847 RESID 164 (Y): 2.925 ----- -1.817 -1.911 -0.909 -0.079 RESID 165 (V): 1.502 ----- -0.070 -0.964 -0.552 0.172 RESID 166 (D): -1.715 ----- -0.187 -0.284 0.273 -0.372 RESID 167 (R): -0.490 ----- 0.249 0.230 -0.465 -0.074 RESID 168 (F): 3.457 ----- 0.086 -0.123 -0.442 0.399 RESID 169 (Y): -2.676 ----- 1.522 0.646 -1.981 -0.184 RESID 170 (K): 1.809 ----- 0.295 0.182 -0.485 -0.169 RESID 171 (T): 0.716 ----- -0.365 0.351 -0.609 -0.260 RESID 172 (L): 0.782 ----- -0.787 -0.502 -0.524 -0.262 RESID 173 (R): -1.090 ----- -0.419 -0.714 -0.560 -0.116 RESID 174 (A): 2.848 ----- 1.211 0.995 -1.312 0.249 RESID 175 (E): -0.353 ----- ----- 1.256 -1.413 0.446 RESID 176 (Q): ----- ----- 1.332 0.438 -0.521 ----- RESID 177 (A): -3.466 ----- 1.879 1.823 -2.876 -0.327 RESID 178 (S): -1.005 ----- -0.890 -0.825 -1.448 -0.305 RESID 179 (Q): 0.085 ----- ----- -2.841 -0.107 -0.706 RESID 182 (K): ----- ----- -1.847 ----- ----- ----- RESID 183 (N): 0.396 ----- -1.842 -3.265 -0.424 -0.015 RESID 184 (A): 1.394 ----- -0.708 -1.716 -0.305 0.453 RESID 185 (A): 0.910 ----- -0.350 -2.505 -1.070 0.369 RESID 186 (T): 4.692 ----- -1.356 -0.881 -0.564 0.059 RESID 187 (E): 0.251 ----- 0.382 0.649 -1.933 0.361 RESID 188 (T): -0.497 ----- 0.540 -0.020 -1.935 -0.601 RESID 189 (L): 0.001 ----- -0.840 -1.112 0.046 -0.155 RESID 190 (L): -0.543 ----- 2.497 -0.815 -0.554 -0.192 RESID 191 (V): 4.854 ----- -1.192 1.452 -0.250 0.054 RESID 192 (Q): -3.873 ----- -0.070 -0.169 -0.621 -0.793 RESID 193 (N): 0.681 ----- 0.898 -0.547 -1.663 -0.640 RESID 194 (A): 2.260 ----- -1.071 -0.645 -1.704 -0.272 RESID 195 (N): -0.056 ----- -2.377 -1.247 -2.813 0.617 RESID 196 (P): ----- ----- 0.734 0.275 -0.607 ----- RESID 197 (D): -1.460 ----- 1.009 0.524 -0.293 -1.510 RESID 198 (C): -2.372 ----- 0.398 1.327 -1.217 0.506 RESID 199 (K): 0.986 ----- -0.353 0.954 -0.983 0.842 RESID 200 (T): 0.707 ----- -0.149 0.458 -0.107 -0.194 RESID 201 (I): 0.987 ----- 0.109 -0.008 -0.591 -0.347 RESID 202 (L): -1.234 ----- 1.683 -0.683 -0.529 -0.027 RESID 203 (K): 0.754 ----- 1.243 0.327 -1.842 -0.072 RESID 204 (A): -0.597 ----- 1.217 1.147 -1.828 -0.355 RESID 205 (L): -1.879 ----- 1.029 1.541 -1.017 0.078 RESID 206 (G): -2.485 ----- -3.200 -0.421 ----- -1.044 RESID 207 (P): ----- ----- 0.488 -0.898 -1.159 ----- RESID 208 (G): 3.116 ----- 0.554 0.711 ----- 0.568 RESID 209 (A): -0.182 ----- 0.388 -0.515 -0.574 -0.658 RESID 210 (T): -1.065 ----- -0.167 -1.645 0.748 0.499 RESID 211 (L): -0.870 ----- 0.129 -0.992 -1.266 0.069 RESID 212 (E): -1.419 ----- 0.684 0.054 -1.132 -0.274 RESID 213 (E): 1.474 ----- 1.070 -0.093 -0.499 0.117 RESID 214 (M): 0.773 ----- -0.883 -0.124 -0.395 0.020 RESID 215 (M): -2.288 ----- 1.502 0.445 -0.317 0.276 RESID 216 (T): 1.975 ----- -0.207 -0.263 -0.625 0.254 RESID 217 (A): -1.026 ----- 1.343 0.017 -0.574 -0.173 RESID 218 (C): -4.902 ----- 1.498 1.806 -0.870 -0.319 RESID 219 (Q): 1.141 ----- 0.239 0.919 -0.476 0.075 RESID 220 (G): -2.956 ----- 0.648 -0.560 ----- -0.171 DATA CS_STAT_INFO N RMS: 2.497 ppm Count: 196 Average Difference: -0.042 +/- 2.503 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 206 Average Difference: -0.047 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 214 Average Difference: 0.271 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 196 Average Difference: 0.899 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 196 Average Difference: 0.014 +/- 0.443 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.760 5.031 RESID 2 (I): C 175.063 175.063 174.473 0.590 RESID 2 (I): CA 60.065 60.065 59.849 0.215 RESID 2 (I): CB 36.867 36.867 41.141 -4.274 RESID 2 (I): H 8.831 8.831 8.075 0.756 RESID 3 (V): N 123.354 123.354 124.411 -1.057 RESID 3 (V): C 173.617 173.617 173.559 0.058 RESID 3 (V): CA 58.823 58.823 60.104 -1.281 RESID 3 (V): CB 34.329 34.329 37.084 -2.755 RESID 3 (V): H 8.860 8.860 9.012 -0.152 RESID 4 (Q): N 122.481 122.481 123.677 -1.196 RESID 4 (Q): C 176.888 176.888 175.624 1.264 RESID 4 (Q): CA 54.550 54.550 54.652 -0.102 RESID 4 (Q): CB 29.830 29.830 30.579 -0.749 RESID 4 (Q): H 8.296 8.296 8.531 -0.235 RESID 5 (N): N 124.947 124.947 124.743 0.204 RESID 5 (N): C 177.119 177.119 177.065 0.054 RESID 5 (N): CA 50.735 50.735 53.447 -2.712 RESID 5 (N): CB 38.044 38.044 39.600 -1.556 RESID 5 (N): H 8.826 8.826 8.887 -0.061 RESID 6 (L): N 119.183 119.183 124.215 -5.032 RESID 6 (L): C 178.117 178.117 177.639 0.478 RESID 6 (L): CA 56.988 56.988 57.431 -0.443 RESID 6 (L): CB 40.486 40.486 42.161 -1.675 RESID 6 (L): H 8.105 8.105 8.769 -0.664 RESID 7 (Q): N 116.388 116.388 117.957 -1.569 RESID 7 (Q): C 176.227 176.227 176.075 0.152 RESID 7 (Q): CA 55.791 55.791 55.349 0.442 RESID 7 (Q): CB 27.704 27.704 28.898 -1.194 RESID 7 (Q): H 7.501 7.501 8.401 -0.900 RESID 8 (G): N 108.183 108.183 106.059 2.124 RESID 8 (G): C 174.173 174.173 173.850 0.323 RESID 8 (G): CA 45.064 45.064 45.135 -0.070 RESID 8 (G): H 8.026 8.026 7.562 0.464 RESID 9 (Q): N 120.487 120.487 119.107 1.380 RESID 9 (Q): C 175.131 175.131 175.521 -0.390 RESID 9 (Q): CA 53.886 53.886 55.086 -1.200 RESID 9 (Q): CB 28.735 28.735 29.211 -0.476 RESID 9 (Q): H 7.851 7.851 7.999 -0.148 RESID 10 (M): N 121.210 121.210 122.552 -1.342 RESID 10 (M): C 175.932 175.932 176.678 -0.746 RESID 10 (M): CA 53.785 53.785 53.811 -0.026 RESID 10 (M): CB 30.347 30.347 30.922 -0.575 RESID 10 (M): H 8.400 8.400 8.603 -0.203 RESID 11 (V): N 120.416 120.416 120.384 0.032 RESID 11 (V): C 174.205 174.205 174.244 -0.039 RESID 11 (V): CA 59.235 59.235 59.098 0.137 RESID 11 (V): CB 34.596 34.596 35.161 -0.565 RESID 11 (V): H 9.040 9.040 8.923 0.117 RESID 12 (H): N 121.909 121.909 119.416 2.493 RESID 12 (H): CA 56.870 56.870 54.066 2.804 RESID 12 (H): CB 31.668 31.668 30.375 1.293 RESID 12 (H): H 8.642 8.642 7.771 0.871 RESID 13 (Q): N 126.082 126.082 123.898 2.184 RESID 13 (Q): C 173.720 173.720 174.662 -0.942 RESID 13 (Q): CA 53.626 53.626 54.007 -0.381 RESID 13 (Q): CB 31.475 31.475 30.015 1.460 RESID 13 (Q): H 7.896 7.896 8.200 -0.304 RESID 14 (A): N 125.781 125.781 127.321 -1.540 RESID 14 (A): C 178.131 178.131 177.951 0.180 RESID 14 (A): CA 51.739 51.739 52.282 -0.543 RESID 14 (A): CB 18.009 18.009 19.570 -1.561 RESID 14 (A): H 8.247 8.247 8.345 -0.098 RESID 15 (I): N 121.877 121.877 121.587 0.290 RESID 15 (I): C 174.650 174.650 176.734 -2.084 RESID 15 (I): CA 61.603 61.603 61.574 0.029 RESID 15 (I): CB 37.613 37.613 37.945 -0.332 RESID 15 (I): H 8.202 8.202 8.421 -0.219 RESID 16 (S): N 123.697 123.697 121.819 1.878 RESID 16 (S): C 174.298 174.298 174.534 -0.236 RESID 16 (S): CA 55.836 55.836 56.654 -0.818 RESID 16 (S): CB 63.057 63.057 64.247 -1.190 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.157 0.670 RESID 17 (P): CA 64.869 64.869 65.196 -0.327 RESID 17 (P): CB 31.142 31.142 31.779 -0.636 RESID 18 (R): N 116.504 116.504 117.258 -0.754 RESID 18 (R): C 179.351 179.351 178.007 1.344 RESID 18 (R): CA 58.833 58.833 59.862 -1.029 RESID 18 (R): CB 28.926 28.926 30.125 -1.199 RESID 18 (R): H 7.897 7.897 7.674 0.223 RESID 19 (T): N 119.908 119.908 117.739 2.169 RESID 19 (T): C 175.817 175.817 176.732 -0.915 RESID 19 (T): CA 65.762 65.762 66.696 -0.934 RESID 19 (T): CB 67.762 67.762 68.405 -0.643 RESID 19 (T): H 7.618 7.618 7.351 0.267 RESID 20 (L): N 121.346 121.346 121.653 -0.307 RESID 20 (L): C 178.591 178.591 178.837 -0.246 RESID 20 (L): CA 57.830 57.830 58.238 -0.408 RESID 20 (L): CB 40.426 40.426 41.490 -1.064 RESID 20 (L): H 7.956 7.956 8.560 -0.604 RESID 21 (N): N 116.331 116.331 117.342 -1.011 RESID 21 (N): C 177.526 177.526 177.380 0.146 RESID 21 (N): CA 55.679 55.679 56.159 -0.480 RESID 21 (N): CB 37.657 37.657 38.353 -0.696 RESID 21 (N): H 8.517 8.517 8.306 0.211 RESID 22 (A): N 122.526 122.526 123.340 -0.814 RESID 22 (A): CA 54.428 54.428 55.160 -0.732 RESID 22 (A): CB 17.409 17.409 18.118 -0.709 RESID 22 (A): H 7.702 7.702 7.966 -0.264 RESID 23 (W): C 175.906 175.906 178.103 -2.197 RESID 23 (W): CA 58.122 58.122 60.180 -2.058 RESID 23 (W): CB 29.341 29.341 29.852 -0.510 RESID 24 (V): N 118.480 118.480 119.599 -1.119 RESID 24 (V): C 178.306 178.306 177.518 0.788 RESID 24 (V): CA 66.097 66.097 65.720 0.377 RESID 24 (V): CB 30.675 30.675 31.514 -0.839 RESID 24 (V): H 8.221 8.221 8.188 0.033 RESID 25 (K): N 118.035 118.035 120.978 -2.943 RESID 25 (K): C 178.704 178.704 178.551 0.153 RESID 25 (K): CA 58.386 58.386 59.782 -1.396 RESID 25 (K): CB 30.792 30.792 32.304 -1.512 RESID 25 (K): H 7.698 7.698 7.509 0.189 RESID 26 (V): C 177.469 177.469 178.004 -0.535 RESID 26 (V): CA 65.601 65.601 66.656 -1.055 RESID 27 (V): N 120.533 120.533 118.779 1.754 RESID 27 (V): C 179.017 179.017 177.792 1.225 RESID 27 (V): CA 65.302 65.302 66.022 -0.720 RESID 27 (V): CB 29.846 29.846 30.657 -0.811 RESID 27 (V): H 7.246 7.246 7.372 -0.126 RESID 28 (E): N 119.999 119.999 118.958 1.041 RESID 28 (E): C 178.548 178.548 179.277 -0.729 RESID 28 (E): CA 58.829 58.829 59.481 -0.652 RESID 28 (E): CB 28.996 28.996 29.501 -0.505 RESID 28 (E): H 8.163 8.163 7.512 0.651 RESID 29 (E): N 116.358 116.358 118.970 -2.612 RESID 29 (E): C 178.425 178.425 178.909 -0.484 RESID 29 (E): CA 58.042 58.042 57.894 0.148 RESID 29 (E): CB 29.953 29.953 30.273 -0.320 RESID 29 (E): H 8.002 8.002 8.037 -0.035 RESID 30 (K): N 115.943 115.943 120.272 -4.329 RESID 30 (K): C 176.723 176.723 175.705 1.018 RESID 30 (K): CA 54.979 54.979 53.986 0.993 RESID 30 (K): CB 31.428 31.428 29.969 1.459 RESID 30 (K): H 8.310 8.310 8.352 -0.042 RESID 31 (A): N 123.665 123.665 123.427 0.238 RESID 31 (A): C 174.015 174.015 176.784 -2.769 RESID 31 (A): CA 52.642 52.642 54.519 -1.877 RESID 31 (A): CB 16.588 16.588 18.542 -1.954 RESID 31 (A): H 7.781 7.781 7.323 0.458 RESID 32 (F): N 113.862 113.862 117.336 -3.474 RESID 32 (F): C 174.661 174.661 174.484 0.177 RESID 32 (F): CA 57.609 57.609 56.007 1.602 RESID 32 (F): CB 36.578 36.578 38.113 -1.535 RESID 32 (F): H 7.179 7.179 8.200 -1.021 RESID 33 (S): N 114.864 114.864 118.943 -4.079 RESID 33 (S): C 173.330 173.330 174.178 -0.848 RESID 33 (S): CA 56.575 56.575 58.035 -1.460 RESID 33 (S): CB 62.710 62.710 63.226 -0.516 RESID 33 (S): H 7.105 7.105 7.609 -0.504 RESID 34 (P): C 178.587 178.587 178.488 0.099 RESID 34 (P): CA 65.758 65.758 65.297 0.461 RESID 34 (P): CB 30.853 30.853 31.805 -0.952 RESID 35 (E): N 116.240 116.240 117.503 -1.263 RESID 35 (E): C 177.344 177.344 178.712 -1.368 RESID 35 (E): CA 58.325 58.325 58.967 -0.642 RESID 35 (E): CB 28.896 28.896 29.098 -0.202 RESID 35 (E): H 8.506 8.506 8.835 -0.329 RESID 36 (V): N 117.206 117.206 119.795 -2.589 RESID 36 (V): C 176.812 176.812 177.613 -0.801 RESID 36 (V): CA 64.643 64.643 66.189 -1.546 RESID 36 (V): CB 30.708 30.708 31.753 -1.045 RESID 36 (V): H 8.179 8.179 7.949 0.230 RESID 37 (I): N 119.576 119.576 120.439 -0.863 RESID 37 (I): C 175.364 175.364 174.953 0.411 RESID 37 (I): CA 67.294 67.294 67.112 0.182 RESID 37 (I): CB 34.031 34.031 35.536 -1.506 RESID 37 (I): H 7.438 7.438 7.523 -0.085 RESID 38 (P): C 180.208 180.208 179.068 1.140 RESID 38 (P): CA 64.991 64.991 65.969 -0.978 RESID 38 (P): CB 29.647 29.647 31.590 -1.943 RESID 39 (M): N 116.413 116.413 116.584 -0.171 RESID 39 (M): C 177.328 177.328 178.326 -0.998 RESID 39 (M): CA 57.774 57.774 57.681 0.092 RESID 39 (M): CB 31.107 31.107 31.756 -0.649 RESID 39 (M): H 7.024 7.024 7.529 -0.505 RESID 40 (F): N 120.989 120.989 121.153 -0.164 RESID 40 (F): C 178.739 178.739 177.219 1.520 RESID 40 (F): CA 61.458 61.458 61.999 -0.541 RESID 40 (F): CB 37.571 37.571 38.927 -1.356 RESID 40 (F): H 8.736 8.736 8.986 -0.250 RESID 41 (S): N 114.834 114.834 116.212 -1.378 RESID 41 (S): C 175.784 175.784 176.565 -0.781 RESID 41 (S): CA 61.979 61.979 61.416 0.563 RESID 41 (S): H 8.329 8.329 8.135 0.194 RESID 42 (A): N 122.458 122.458 125.269 -2.811 RESID 42 (A): C 180.324 180.324 180.266 0.058 RESID 42 (A): CA 54.372 54.372 54.664 -0.292 RESID 42 (A): CB 17.418 17.418 18.564 -1.146 RESID 42 (A): H 7.710 7.710 7.573 0.137 RESID 44 (S): N 109.668 109.668 110.679 -1.011 RESID 44 (S): C 174.789 174.789 174.156 0.633 RESID 44 (S): CA 57.032 57.032 57.240 -0.208 RESID 44 (S): CB 62.801 62.801 62.543 0.258 RESID 44 (S): H 7.079 7.079 7.578 -0.499 RESID 45 (E): N 125.622 125.622 122.945 2.677 RESID 45 (E): C 178.227 178.227 177.380 0.847 RESID 45 (E): CA 57.752 57.752 57.337 0.414 RESID 45 (E): CB 28.288 28.288 29.072 -0.784 RESID 45 (E): H 7.015 7.015 7.249 -0.234 RESID 46 (G): N 115.828 115.828 110.824 5.004 RESID 46 (G): C 174.318 174.318 173.923 0.395 RESID 46 (G): CA 45.438 45.438 45.207 0.231 RESID 46 (G): H 9.212 9.212 8.606 0.606 RESID 47 (A): N 120.284 120.284 124.578 -4.294 RESID 47 (A): C 178.457 178.457 177.257 1.200 RESID 47 (A): CA 52.699 52.699 51.972 0.727 RESID 47 (A): CB 19.291 19.291 19.333 -0.042 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.536 -6.087 RESID 48 (T): C 174.625 174.625 174.582 0.043 RESID 48 (T): CA 59.499 59.499 59.442 0.057 RESID 48 (T): CB 68.913 68.913 68.730 0.183 RESID 48 (T): H 8.718 8.718 7.974 0.744 RESID 49 (P): C 176.943 176.943 178.586 -1.643 RESID 49 (P): CA 66.751 66.751 66.168 0.583 RESID 49 (P): CB 29.736 29.736 31.643 -1.907 RESID 50 (Q): N 116.424 116.424 117.264 -0.840 RESID 50 (Q): C 178.919 178.919 177.813 1.106 RESID 50 (Q): CA 59.693 59.693 59.178 0.515 RESID 50 (Q): CB 28.084 28.084 28.354 -0.270 RESID 50 (Q): H 8.342 8.342 8.236 0.106 RESID 51 (D): N 120.826 120.826 120.318 0.508 RESID 51 (D): C 178.224 178.224 178.999 -0.775 RESID 51 (D): CA 57.228 57.228 57.196 0.032 RESID 51 (D): CB 40.617 40.617 40.486 0.132 RESID 51 (D): H 7.919 7.919 7.598 0.321 RESID 52 (L): N 120.317 120.317 119.855 0.462 RESID 52 (L): C 178.982 178.982 178.966 0.016 RESID 52 (L): CA 57.690 57.690 58.123 -0.434 RESID 52 (L): CB 39.442 39.442 41.730 -2.288 RESID 52 (L): H 8.039 8.039 8.314 -0.275 RESID 53 (N): N 118.163 118.163 117.249 0.914 RESID 53 (N): C 178.149 178.149 177.541 0.608 RESID 53 (N): CA 56.040 56.040 56.098 -0.058 RESID 53 (N): CB 36.716 36.716 38.313 -1.597 RESID 53 (N): H 8.595 8.595 8.375 0.220 RESID 54 (T): N 120.183 120.183 118.133 2.050 RESID 54 (T): C 177.093 177.093 176.772 0.321 RESID 54 (T): CA 66.747 66.747 66.781 -0.034 RESID 54 (T): CB 67.605 67.605 68.563 -0.958 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.432 -0.058 RESID 55 (M): C 179.477 179.477 178.701 0.776 RESID 55 (M): CA 59.922 59.922 58.400 1.522 RESID 55 (M): CB 32.091 32.091 32.043 0.048 RESID 55 (M): H 7.905 7.905 7.948 -0.043 RESID 56 (L): N 121.034 121.034 120.513 0.521 RESID 56 (L): C 178.977 178.977 179.472 -0.495 RESID 56 (L): CA 57.690 57.690 58.316 -0.626 RESID 56 (L): CB 40.223 40.223 41.506 -1.283 RESID 56 (L): H 8.525 8.525 8.001 0.524 RESID 57 (N): N 116.447 116.447 118.561 -2.114 RESID 57 (N): C 177.102 177.102 178.170 -1.068 RESID 57 (N): CA 54.773 54.773 56.010 -1.237 RESID 57 (N): CB 37.490 37.490 37.978 -0.488 RESID 57 (N): H 8.375 8.375 8.669 -0.294 RESID 58 (T): N 111.724 111.724 115.518 -3.794 RESID 58 (T): C 174.958 174.958 175.716 -0.758 RESID 58 (T): CA 63.653 63.653 65.560 -1.907 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.747 -0.264 RESID 59 (V): N 120.153 120.153 114.513 5.640 RESID 59 (V): C 175.994 175.994 176.763 -0.769 RESID 59 (V): CA 62.564 62.564 60.289 2.275 RESID 59 (V): CB 30.523 30.523 31.630 -1.107 RESID 59 (V): H 7.307 7.307 7.439 -0.132 RESID 60 (G): N 113.309 113.309 110.594 2.715 RESID 60 (G): C 174.472 174.472 175.286 -0.814 RESID 60 (G): CA 44.892 44.892 47.196 -2.304 RESID 60 (G): H 8.197 8.197 7.478 0.719 RESID 61 (G): N 108.981 108.981 108.359 0.622 RESID 61 (G): C 173.931 173.931 175.369 -1.438 RESID 61 (G): CA 44.938 44.938 45.786 -0.848 RESID 61 (G): H 8.205 8.205 8.271 -0.066 RESID 62 (H): N 119.423 119.423 123.321 -3.898 RESID 62 (H): CA 55.375 55.375 54.711 0.664 RESID 62 (H): CB 28.338 28.338 28.591 -0.253 RESID 62 (H): H 8.249 8.249 7.596 0.652 RESID 63 (Q): N 120.112 120.112 124.878 -4.766 RESID 63 (Q): C 178.619 178.619 176.833 1.786 RESID 63 (Q): CA 60.016 60.016 59.407 0.609 RESID 63 (Q): CB 27.470 27.470 28.402 -0.932 RESID 63 (Q): H 8.312 8.312 8.092 0.220 RESID 64 (A): N 122.070 122.070 123.127 -1.057 RESID 64 (A): C 180.645 180.645 178.802 1.843 RESID 64 (A): CA 54.363 54.363 54.859 -0.496 RESID 64 (A): CB 16.830 16.830 18.015 -1.185 RESID 64 (A): H 8.646 8.646 8.647 -0.001 RESID 65 (A): N 122.101 122.101 120.956 1.145 RESID 65 (A): C 179.165 179.165 179.115 0.050 RESID 65 (A): CA 54.323 54.323 54.716 -0.393 RESID 65 (A): CB 17.403 17.403 18.337 -0.934 RESID 65 (A): H 7.938 7.938 7.819 0.119 RESID 66 (M): N 115.922 115.922 118.469 -2.547 RESID 66 (M): C 179.437 179.437 178.355 1.082 RESID 66 (M): CA 56.210 56.210 58.327 -2.117 RESID 66 (M): CB 29.680 29.680 32.040 -2.360 RESID 66 (M): H 8.328 8.328 8.492 -0.164 RESID 67 (Q): N 120.598 120.598 118.427 2.171 RESID 67 (Q): C 178.374 178.374 178.658 -0.284 RESID 67 (Q): CA 58.420 58.420 58.846 -0.426 RESID 67 (Q): CB 26.882 26.882 28.334 -1.452 RESID 67 (Q): H 8.174 8.174 8.220 -0.046 RESID 68 (M): N 119.693 119.693 118.980 0.713 RESID 68 (M): C 179.669 179.669 179.077 0.592 RESID 68 (M): CA 58.406 58.406 59.414 -1.008 RESID 68 (M): CB 31.717 31.717 32.659 -0.942 RESID 68 (M): H 7.557 7.557 7.733 -0.176 RESID 69 (L): N 123.248 123.248 119.858 3.390 RESID 69 (L): C 178.454 178.454 178.799 -0.345 RESID 69 (L): CA 58.521 58.521 57.970 0.551 RESID 69 (L): CB 40.712 40.712 41.245 -0.533 RESID 69 (L): H 8.287 8.287 8.401 -0.114 RESID 70 (K): N 119.528 119.528 120.317 -0.789 RESID 70 (K): C 178.891 178.891 178.606 0.285 RESID 70 (K): CA 59.369 59.369 60.102 -0.733 RESID 70 (K): CB 30.800 30.800 32.303 -1.503 RESID 70 (K): H 8.306 8.306 8.357 -0.051 RESID 71 (E): N 119.059 119.059 118.155 0.904 RESID 71 (E): C 179.464 179.464 179.261 0.203 RESID 71 (E): CA 59.103 59.103 59.396 -0.293 RESID 71 (E): CB 28.395 28.395 29.578 -1.183 RESID 71 (E): H 8.163 8.163 7.967 0.196 RESID 72 (T): N 117.976 117.976 117.372 0.604 RESID 72 (T): C 175.916 175.916 176.317 -0.401 RESID 72 (T): CA 66.907 66.907 67.314 -0.407 RESID 72 (T): CB 68.163 68.163 68.790 -0.627 RESID 72 (T): H 7.794 7.794 7.696 0.098 RESID 73 (I): N 122.293 122.293 122.195 0.098 RESID 73 (I): C 176.844 176.844 177.706 -0.862 RESID 73 (I): CA 65.347 65.347 65.718 -0.371 RESID 73 (I): CB 37.020 37.020 37.863 -0.843 RESID 73 (I): H 8.260 8.260 8.585 -0.325 RESID 74 (N): N 116.956 116.956 117.728 -0.772 RESID 74 (N): C 178.642 178.642 177.717 0.925 RESID 74 (N): CA 55.588 55.588 56.109 -0.521 RESID 74 (N): CB 37.023 37.023 37.791 -0.768 RESID 74 (N): H 8.165 8.165 8.604 -0.439 RESID 75 (E): N 122.128 122.128 120.816 1.312 RESID 75 (E): C 179.549 179.549 178.782 0.767 RESID 75 (E): CA 58.896 58.896 59.162 -0.266 RESID 75 (E): CB 28.408 28.408 29.396 -0.988 RESID 75 (E): H 7.915 7.915 7.912 0.003 RESID 76 (E): N 120.857 120.857 119.275 1.582 RESID 76 (E): C 179.419 179.419 178.582 0.837 RESID 76 (E): CA 57.647 57.647 58.360 -0.713 RESID 76 (E): CB 26.078 26.078 28.394 -2.316 RESID 76 (E): H 8.090 8.090 8.133 -0.043 RESID 77 (A): N 124.318 124.318 121.473 2.845 RESID 77 (A): C 178.886 178.886 179.177 -0.291 RESID 77 (A): CA 54.437 54.437 54.975 -0.538 RESID 77 (A): CB 16.640 16.640 18.095 -1.455 RESID 77 (A): H 8.246 8.246 7.978 0.268 RESID 78 (A): N 119.667 119.667 120.735 -1.068 RESID 78 (A): C 181.374 181.374 179.288 2.086 RESID 78 (A): CA 54.261 54.261 54.764 -0.503 RESID 78 (A): CB 16.777 16.777 18.264 -1.487 RESID 78 (A): H 7.439 7.439 7.673 -0.234 RESID 79 (E): N 121.472 121.472 119.723 1.749 RESID 79 (E): C 178.435 178.435 178.292 0.143 RESID 79 (E): CA 58.099 58.099 58.817 -0.718 RESID 79 (E): CB 28.086 28.086 29.783 -1.697 RESID 79 (E): H 7.696 7.696 7.598 0.098 RESID 80 (W): N 121.572 121.572 122.367 -0.795 RESID 80 (W): C 179.617 179.617 178.026 1.591 RESID 80 (W): CA 61.361 61.361 60.943 0.418 RESID 80 (W): CB 28.839 28.839 29.674 -0.835 RESID 80 (W): H 8.413 8.413 8.757 -0.344 RESID 81 (D): N 120.002 120.002 118.401 1.601 RESID 81 (D): C 178.558 178.558 178.554 0.004 RESID 81 (D): CA 57.136 57.136 57.279 -0.143 RESID 81 (D): CB 38.951 38.951 39.905 -0.954 RESID 81 (D): H 8.161 8.161 8.141 0.020 RESID 82 (R): N 121.010 121.010 119.356 1.654 RESID 82 (R): C 178.218 178.218 178.335 -0.117 RESID 82 (R): CA 58.773 58.773 58.660 0.113 RESID 82 (R): CB 29.605 29.605 30.291 -0.686 RESID 82 (R): H 7.766 7.766 7.330 0.436 RESID 83 (L): N 117.107 117.107 118.243 -1.136 RESID 83 (L): C 176.303 176.303 177.110 -0.807 RESID 83 (L): CA 54.728 54.728 56.598 -1.870 RESID 83 (L): CB 41.570 41.570 42.434 -0.863 RESID 83 (L): H 7.525 7.525 7.742 -0.217 RESID 84 (H): N 117.358 117.358 115.325 2.033 RESID 84 (H): CA 52.667 52.667 52.493 0.173 RESID 84 (H): CB 26.492 26.492 29.768 -3.276 RESID 84 (H): H 7.603 7.603 7.853 -0.250 RESID 85 (P): C 177.121 177.121 176.888 0.233 RESID 85 (P): CA 62.693 62.693 62.709 -0.016 RESID 85 (P): CB 30.970 30.970 32.344 -1.374 RESID 86 (V): N 121.059 121.059 121.935 -0.876 RESID 86 (V): C 176.303 176.303 176.340 -0.037 RESID 86 (V): CA 61.702 61.702 63.528 -1.826 RESID 86 (V): CB 31.957 31.957 32.331 -0.374 RESID 86 (V): H 8.126 8.126 8.296 -0.170 RESID 87 (H): N 125.415 125.415 124.243 1.172 RESID 87 (H): CA 55.425 55.425 55.399 0.026 RESID 87 (H): CB 29.192 29.192 31.471 -2.279 RESID 87 (H): H 8.746 8.746 8.679 0.067 RESID 88 (A): N 127.648 127.648 128.866 -1.218 RESID 88 (A): C 177.480 177.480 178.247 -0.767 RESID 88 (A): CA 51.855 51.855 52.357 -0.502 RESID 88 (A): CB 18.400 18.400 18.573 -0.173 RESID 88 (A): H 8.377 8.377 8.578 -0.201 RESID 89 (G): N 109.302 109.302 108.342 0.960 RESID 89 (G): C 171.236 171.236 172.770 -1.534 RESID 89 (G): CA 43.948 43.948 44.084 -0.136 RESID 89 (G): H 7.929 7.929 7.078 0.851 RESID 90 (P): C 176.953 176.953 176.124 0.829 RESID 90 (P): CA 62.511 62.511 62.634 -0.123 RESID 90 (P): CB 31.228 31.228 32.505 -1.277 RESID 91 (I): N 122.181 122.181 121.422 0.759 RESID 91 (I): C 175.776 175.776 176.299 -0.523 RESID 91 (I): CA 59.711 59.711 58.915 0.796 RESID 91 (I): CB 37.679 37.679 37.640 0.039 RESID 91 (I): H 8.239 8.239 8.138 0.101 RESID 92 (A): N 130.746 130.746 130.585 0.161 RESID 92 (A): C 175.049 175.049 176.840 -1.791 RESID 92 (A): CA 50.054 50.054 51.123 -1.069 RESID 92 (A): CB 17.059 17.059 18.564 -1.505 RESID 92 (A): H 8.260 8.260 8.923 -0.663 RESID 93 (P): C 178.165 178.165 177.242 0.923 RESID 93 (P): CA 63.580 63.580 64.602 -1.022 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.245 8.030 RESID 94 (G): C 174.269 174.269 173.746 0.523 RESID 94 (G): CA 44.895 44.895 44.891 0.004 RESID 94 (G): H 8.610 8.610 8.227 0.383 RESID 95 (Q): N 120.052 120.052 118.716 1.336 RESID 95 (Q): C 175.195 175.195 174.769 0.426 RESID 95 (Q): CA 54.175 54.175 54.542 -0.367 RESID 95 (Q): CB 28.925 28.925 31.578 -2.653 RESID 95 (Q): H 7.785 7.785 7.876 -0.091 RESID 96 (M): N 121.572 121.572 120.489 1.083 RESID 96 (M): C 176.072 176.072 175.233 0.839 RESID 96 (M): CA 54.297 54.297 54.625 -0.328 RESID 96 (M): CB 33.491 33.491 34.697 -1.206 RESID 96 (M): H 8.414 8.414 8.375 0.039 RESID 97 (R): N 123.907 123.907 126.833 -2.926 RESID 97 (R): C 174.875 174.875 175.746 -0.871 RESID 97 (R): CA 54.851 54.851 56.446 -1.595 RESID 97 (R): CB 29.102 29.102 31.001 -1.899 RESID 97 (R): H 8.664 8.664 8.611 0.053 RESID 98 (E): N 123.482 123.482 125.508 -2.026 RESID 98 (E): C 174.698 174.698 175.247 -0.549 RESID 98 (E): CA 53.830 53.830 55.191 -1.361 RESID 98 (E): CB 28.870 28.870 29.800 -0.930 RESID 98 (E): H 8.642 8.642 8.707 -0.065 RESID 99 (P): C 177.311 177.311 176.535 0.776 RESID 99 (P): CA 62.255 62.255 62.181 0.074 RESID 100 (R): N 122.208 122.208 120.869 1.339 RESID 100 (R): C 178.541 178.541 178.501 0.040 RESID 100 (R): CA 52.801 52.801 55.575 -2.774 RESID 100 (R): CB 29.642 29.642 32.175 -2.533 RESID 100 (R): H 9.697 9.697 8.536 1.161 RESID 101 (G): N 117.170 117.170 108.483 8.687 RESID 101 (G): C 176.082 176.082 176.056 0.026 RESID 101 (G): CA 48.020 48.020 47.576 0.444 RESID 101 (G): H 11.573 11.573 9.224 2.349 RESID 102 (S): N 115.094 115.094 115.916 -0.822 RESID 102 (S): C 176.937 176.937 176.222 0.715 RESID 102 (S): CA 60.434 60.434 61.914 -1.480 RESID 102 (S): CB 61.273 61.273 62.682 -1.409 RESID 102 (S): H 9.196 9.196 8.627 0.569 RESID 103 (D): N 123.328 123.328 123.178 0.150 RESID 103 (D): C 179.792 179.792 177.850 1.942 RESID 103 (D): CA 56.436 56.436 57.118 -0.682 RESID 103 (D): CB 40.620 40.620 40.432 0.188 RESID 103 (D): H 7.310 7.310 7.450 -0.140 RESID 104 (I): N 126.102 126.102 119.033 7.069 RESID 104 (I): C 172.720 172.720 176.529 -3.809 RESID 104 (I): CA 65.307 65.307 64.020 1.287 RESID 104 (I): CB 35.733 35.733 37.456 -1.723 RESID 104 (I): H 7.372 7.372 7.464 -0.092 RESID 105 (A): N 112.554 112.554 118.266 -5.712 RESID 105 (A): C 177.247 177.247 177.576 -0.329 RESID 105 (A): CA 50.100 50.100 51.649 -1.549 RESID 105 (A): CB 17.583 17.583 19.142 -1.559 RESID 105 (A): H 6.904 6.904 7.564 -0.660 RESID 106 (G): N 102.538 102.538 106.865 -4.327 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.746 -0.819 RESID 106 (G): H 6.898 6.898 7.264 -0.366 RESID 107 (T): N 113.544 113.544 115.394 -1.850 RESID 107 (T): C 177.016 177.016 175.581 1.435 RESID 107 (T): CA 63.516 63.516 64.878 -1.362 RESID 107 (T): CB 68.163 68.163 69.041 -0.878 RESID 107 (T): H 8.163 8.163 8.000 0.163 RESID 108 (T): N 106.573 106.573 115.555 -8.982 RESID 108 (T): C 173.268 173.268 173.075 0.193 RESID 108 (T): CA 60.605 60.605 62.414 -1.809 RESID 108 (T): CB 68.841 68.841 69.591 -0.750 RESID 108 (T): H 7.075 7.075 7.548 -0.473 RESID 109 (S): N 112.536 112.536 115.725 -3.189 RESID 109 (S): C 174.094 174.094 173.108 0.986 RESID 109 (S): CA 53.701 53.701 56.629 -2.928 RESID 109 (S): CB 65.895 65.895 65.102 0.793 RESID 109 (S): H 7.060 7.060 7.781 -0.721 RESID 110 (T): N 113.004 113.004 113.874 -0.870 RESID 110 (T): C 175.876 175.876 175.600 0.276 RESID 110 (T): CA 59.162 59.162 60.061 -0.899 RESID 110 (T): CB 70.769 70.769 70.986 -0.216 RESID 110 (T): H 8.787 8.787 8.150 0.637 RESID 111 (L): N 122.967 122.967 123.755 -0.788 RESID 111 (L): C 178.174 178.174 178.652 -0.478 RESID 111 (L): CA 56.860 56.860 58.405 -1.545 RESID 111 (L): CB 39.984 39.984 41.369 -1.385 RESID 111 (L): H 8.741 8.741 8.807 -0.066 RESID 112 (Q): N 116.024 116.024 116.571 -0.547 RESID 112 (Q): C 179.694 179.694 178.715 0.979 RESID 112 (Q): CA 59.104 59.104 59.040 0.064 RESID 112 (Q): CB 26.831 26.831 27.628 -0.797 RESID 112 (Q): H 8.081 8.081 8.623 -0.542 RESID 113 (E): N 121.141 121.141 119.648 1.493 RESID 113 (E): C 177.759 177.759 179.086 -1.327 RESID 113 (E): CA 58.358 58.358 58.883 -0.525 RESID 113 (E): CB 28.283 28.283 28.955 -0.672 RESID 113 (E): H 7.593 7.593 7.624 -0.031 RESID 114 (Q): N 118.198 118.198 119.574 -1.376 RESID 114 (Q): C 178.242 178.242 178.773 -0.531 RESID 114 (Q): CA 59.583 59.583 59.376 0.207 RESID 114 (Q): CB 26.944 26.944 28.913 -1.970 RESID 114 (Q): H 7.933 7.933 8.204 -0.271 RESID 115 (I): N 118.448 118.448 120.112 -1.664 RESID 115 (I): C 179.560 179.560 178.182 1.378 RESID 115 (I): CA 65.155 65.155 64.878 0.277 RESID 115 (I): CB 37.279 37.279 37.756 -0.477 RESID 115 (I): H 8.568 8.568 8.628 -0.060 RESID 116 (G): N 111.302 111.302 107.966 3.336 RESID 116 (G): C 176.050 176.050 175.636 0.414 RESID 116 (G): CA 46.771 46.771 46.847 -0.076 RESID 116 (G): H 8.091 8.091 8.098 -0.007 RESID 117 (W): N 121.876 121.876 121.229 0.647 RESID 117 (W): C 178.942 178.942 178.605 0.337 RESID 117 (W): CA 61.621 61.621 58.286 3.335 RESID 117 (W): CB 26.857 26.857 29.692 -2.835 RESID 117 (W): H 8.199 8.199 7.738 0.461 RESID 118 (M): N 116.528 116.528 117.558 -1.030 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.781 0.494 RESID 118 (M): CB 33.959 33.959 33.108 0.851 RESID 118 (M): H 8.442 8.442 8.290 0.152 RESID 119 (T): N 105.036 105.036 107.469 -2.433 RESID 119 (T): C 173.698 173.698 174.893 -1.195 RESID 119 (T): CA 60.667 60.667 61.456 -0.789 RESID 119 (T): CB 69.513 69.513 69.530 -0.017 RESID 119 (T): H 7.840 7.840 7.827 0.013 RESID 120 (H): N 123.828 123.828 123.109 0.719 RESID 120 (H): CA 56.865 56.865 57.145 -0.280 RESID 120 (H): CB 28.064 28.064 31.242 -3.178 RESID 120 (H): H 7.160 7.160 7.722 -0.562 RESID 121 (N): N 119.862 119.862 120.812 -0.950 RESID 121 (N): C 172.676 172.676 173.640 -0.964 RESID 121 (N): CA 48.832 48.832 51.465 -2.632 RESID 121 (N): CB 39.097 39.097 39.040 0.057 RESID 121 (N): H 7.310 7.310 7.614 -0.304 RESID 123 (P): C 177.534 177.534 176.006 1.528 RESID 123 (P): CA 63.741 63.741 63.326 0.415 RESID 123 (P): CB 31.775 31.775 32.237 -0.462 RESID 124 (I): N 122.925 122.925 122.062 0.863 RESID 124 (I): C 176.283 176.283 174.762 1.521 RESID 124 (I): CA 58.730 58.730 57.208 1.522 RESID 124 (I): CB 37.233 37.233 38.032 -0.799 RESID 124 (I): H 8.174 8.174 8.616 -0.442 RESID 125 (P): C 176.868 176.868 177.147 -0.279 RESID 125 (P): CA 62.385 62.385 62.132 0.253 RESID 125 (P): CB 27.782 27.782 29.912 -2.130 RESID 126 (V): N 116.272 116.272 118.330 -2.058 RESID 126 (V): C 176.584 176.584 177.101 -0.517 RESID 126 (V): CA 65.369 65.369 65.884 -0.515 RESID 126 (V): CB 29.835 29.835 30.554 -0.719 RESID 126 (V): H 8.968 8.968 8.089 0.879 RESID 127 (G): N 106.453 106.453 108.815 -2.362 RESID 127 (G): C 174.703 174.703 175.512 -0.809 RESID 127 (G): CA 46.759 46.759 47.237 -0.478 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.038 -0.379 RESID 128 (E): C 179.564 179.564 178.789 0.775 RESID 128 (E): CA 57.803 57.803 58.969 -1.166 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.570 -0.079 RESID 129 (I): N 121.519 121.519 120.086 1.433 RESID 129 (I): C 176.160 176.160 177.296 -1.136 RESID 129 (I): CA 64.796 64.796 64.950 -0.154 RESID 129 (I): CB 37.048 37.048 37.567 -0.519 RESID 129 (I): H 7.994 7.994 7.931 0.063 RESID 130 (Y): N 117.160 117.160 119.428 -2.268 RESID 130 (Y): C 178.253 178.253 177.092 1.161 RESID 130 (Y): CA 55.169 55.169 59.857 -4.688 RESID 130 (Y): CB 35.832 35.832 37.791 -1.959 RESID 130 (Y): H 7.161 7.161 7.626 -0.465 RESID 131 (K): N 116.788 116.788 119.445 -2.657 RESID 131 (K): C 177.725 177.725 178.578 -0.853 RESID 131 (K): CA 59.987 59.987 59.730 0.257 RESID 131 (K): CB 31.065 31.065 32.179 -1.114 RESID 131 (K): H 7.892 7.892 7.809 0.083 RESID 132 (R): N 118.026 118.026 119.618 -1.592 RESID 132 (R): C 179.174 179.174 178.737 0.437 RESID 132 (R): CA 59.443 59.443 59.575 -0.133 RESID 132 (R): CB 28.352 28.352 29.986 -1.634 RESID 132 (R): H 7.443 7.443 7.777 -0.334 RESID 133 (W): N 122.221 122.221 118.563 3.658 RESID 133 (W): C 178.412 178.412 178.945 -0.533 RESID 133 (W): CA 57.964 57.964 58.817 -0.853 RESID 133 (W): CB 28.473 28.473 28.596 -0.123 RESID 133 (W): H 7.838 7.838 7.535 0.303 RESID 134 (I): N 119.651 119.651 120.010 -0.359 RESID 134 (I): C 178.206 178.206 178.254 -0.048 RESID 134 (I): CA 64.967 64.967 65.774 -0.807 RESID 134 (I): CB 36.899 36.899 37.445 -0.546 RESID 134 (I): H 8.356 8.356 7.903 0.453 RESID 135 (I): N 121.563 121.563 120.017 1.546 RESID 135 (I): C 178.458 178.458 178.077 0.381 RESID 135 (I): CA 65.746 65.746 65.362 0.384 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.116 0.605 RESID 136 (L): N 122.910 122.910 120.915 1.995 RESID 136 (L): C 180.667 180.667 178.833 1.834 RESID 136 (L): CA 58.362 58.362 58.040 0.322 RESID 136 (L): CB 40.278 40.278 41.373 -1.095 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.300 108.300 106.759 1.541 RESID 137 (G): C 175.559 175.559 176.135 -0.576 RESID 137 (G): CA 47.114 47.114 47.155 -0.041 RESID 137 (G): H 8.104 8.104 7.990 0.114 RESID 138 (L): N 123.101 123.101 122.317 0.784 RESID 138 (L): C 178.850 178.850 178.576 0.274 RESID 138 (L): CA 57.568 57.568 57.813 -0.245 RESID 138 (L): CB 40.986 40.986 41.493 -0.507 RESID 138 (L): H 9.333 9.333 8.263 1.070 RESID 139 (N): N 117.852 117.852 117.552 0.300 RESID 139 (N): C 177.742 177.742 177.350 0.392 RESID 139 (N): CA 56.533 56.533 56.769 -0.236 RESID 139 (N): CB 38.540 38.540 38.516 0.024 RESID 139 (N): H 8.600 8.600 8.337 0.263 RESID 140 (K): N 119.693 119.693 120.574 -0.881 RESID 140 (K): C 178.941 178.941 179.066 -0.125 RESID 140 (K): CA 59.532 59.532 59.315 0.218 RESID 140 (K): CB 31.590 31.590 32.364 -0.774 RESID 140 (K): H 7.498 7.498 7.535 -0.037 RESID 141 (I): N 120.496 120.496 119.524 0.972 RESID 141 (I): C 178.242 178.242 178.204 0.038 RESID 141 (I): CA 64.715 64.715 65.157 -0.442 RESID 141 (I): CB 37.361 37.361 38.180 -0.819 RESID 141 (I): H 7.830 7.830 7.907 -0.077 RESID 142 (V): N 118.907 118.907 118.443 0.464 RESID 142 (V): C 178.837 178.837 177.163 1.674 RESID 142 (V): CA 65.073 65.073 65.351 -0.278 RESID 142 (V): CB 30.815 30.815 31.438 -0.623 RESID 142 (V): H 8.405 8.405 8.142 0.263 RESID 143 (R): N 118.053 118.053 118.216 -0.163 RESID 143 (R): C 177.905 177.905 178.073 -0.168 RESID 143 (R): CA 57.985 57.985 57.816 0.170 RESID 143 (R): CB 29.022 29.022 29.867 -0.845 RESID 143 (R): H 7.497 7.497 7.921 -0.424 RESID 144 (M): N 117.938 117.938 117.311 0.627 RESID 144 (M): C 177.038 177.038 177.387 -0.349 RESID 144 (M): CA 57.002 57.002 58.640 -1.638 RESID 144 (M): CB 31.937 31.937 33.597 -1.660 RESID 144 (M): H 7.794 7.794 7.671 0.123 RESID 145 (Y): N 117.996 117.996 114.167 3.829 RESID 145 (Y): C 175.823 175.823 175.027 0.796 RESID 145 (Y): CA 58.392 58.392 60.791 -2.399 RESID 145 (Y): CB 38.055 38.055 37.124 0.931 RESID 145 (Y): H 7.957 7.957 8.616 -0.659 RESID 146 (S): N 117.703 117.703 112.281 5.422 RESID 146 (S): CA 55.843 55.843 57.949 -2.106 RESID 146 (S): CB 62.819 62.819 63.181 -0.362 RESID 146 (S): H 7.816 7.816 7.898 -0.082 RESID 147 (P): C 177.307 177.307 175.614 1.693 RESID 147 (P): CA 62.982 62.982 63.803 -0.821 RESID 147 (P): CB 31.105 31.105 31.939 -0.834 RESID 148 (T): N 114.189 114.189 114.797 -0.608 RESID 148 (T): C 174.384 174.384 172.362 2.022 RESID 148 (T): CA 61.754 61.754 62.122 -0.368 RESID 148 (T): CB 69.126 69.126 69.975 -0.849 RESID 148 (T): H 8.243 8.243 7.942 0.301 RESID 149 (S): N 118.039 118.039 119.681 -1.642 RESID 149 (S): C 176.049 176.049 174.148 1.901 RESID 149 (S): CA 57.084 57.084 58.746 -1.662 RESID 149 (S): CB 63.773 63.773 63.478 0.295 RESID 149 (S): H 8.209 8.209 8.386 -0.177 RESID 150 (I): N 123.218 123.218 117.505 5.713 RESID 150 (I): C 175.838 175.838 176.978 -1.140 RESID 150 (I): CA 61.409 61.409 62.425 -1.016 RESID 150 (I): CB 37.304 37.304 36.768 0.536 RESID 150 (I): H 8.462 8.462 8.640 -0.178 RESID 151 (L): N 120.025 120.025 119.901 0.124 RESID 151 (L): C 177.716 177.716 177.731 -0.015 RESID 151 (L): CA 56.064 56.064 56.756 -0.692 RESID 151 (L): CB 40.557 40.557 41.704 -1.147 RESID 151 (L): H 7.571 7.571 8.134 -0.563 RESID 152 (D): N 116.908 116.908 116.476 0.432 RESID 152 (D): C 175.895 175.895 175.461 0.434 RESID 152 (D): CA 53.746 53.746 53.419 0.327 RESID 152 (D): CB 41.286 41.286 39.896 1.390 RESID 152 (D): H 7.630 7.630 8.504 -0.874 RESID 153 (I): N 122.319 122.319 123.182 -0.863 RESID 153 (I): C 173.853 173.853 175.341 -1.488 RESID 153 (I): CA 59.638 59.638 60.924 -1.286 RESID 153 (I): CB 34.747 34.747 36.079 -1.332 RESID 153 (I): H 7.403 7.403 7.253 0.150 RESID 154 (R): N 124.387 124.387 126.567 -2.180 RESID 154 (R): C 175.827 175.827 175.179 0.648 RESID 154 (R): CA 53.765 53.765 54.068 -0.303 RESID 154 (R): CB 31.680 31.680 32.746 -1.066 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 124.564 2.685 RESID 155 (Q): C 177.138 177.138 175.445 1.693 RESID 155 (Q): CA 55.402 55.402 55.760 -0.358 RESID 155 (Q): CB 26.369 26.369 29.188 -2.819 RESID 155 (Q): H 7.672 7.672 7.612 0.060 RESID 156 (G): N 116.938 116.938 112.771 4.167 RESID 156 (G): C 173.487 173.487 175.035 -1.548 RESID 156 (G): CA 44.636 44.636 43.044 1.592 RESID 156 (G): H 9.758 9.758 8.479 1.279 RESID 157 (P): C 177.032 177.032 177.222 -0.190 RESID 157 (P): CA 65.230 65.230 64.651 0.579 RESID 157 (P): CB 29.734 29.734 32.042 -2.308 RESID 158 (K): N 115.461 115.461 115.547 -0.086 RESID 158 (K): C 175.647 175.647 175.729 -0.082 RESID 158 (K): CA 53.583 53.583 55.084 -1.501 RESID 158 (K): CB 31.253 31.253 32.832 -1.579 RESID 158 (K): H 8.450 8.450 7.949 0.501 RESID 159 (E): N 126.095 126.095 121.969 4.126 RESID 159 (E): C 174.613 174.613 174.884 -0.271 RESID 159 (E): CA 53.043 53.043 53.515 -0.472 RESID 159 (E): CB 30.960 30.960 30.204 0.756 RESID 159 (E): H 6.953 6.953 7.568 -0.615 RESID 160 (P): C 177.565 177.565 177.080 0.485 RESID 160 (P): CA 62.981 62.981 63.163 -0.182 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.845 3.442 RESID 161 (F): C 176.802 176.802 176.911 -0.109 RESID 161 (F): CA 62.535 62.535 62.410 0.125 RESID 161 (F): CB 38.448 38.448 39.753 -1.305 RESID 161 (F): H 9.394 9.394 9.163 0.231 RESID 162 (R): N 116.012 116.012 117.355 -1.343 RESID 162 (R): C 177.306 177.306 177.201 0.105 RESID 162 (R): CA 59.309 59.309 59.158 0.151 RESID 162 (R): CB 28.973 28.973 29.007 -0.034 RESID 162 (R): H 8.971 8.971 8.475 0.496 RESID 163 (D): N 119.311 119.311 120.881 -1.570 RESID 163 (D): C 178.200 178.200 178.058 0.142 RESID 163 (D): CA 56.674 56.674 56.869 -0.195 RESID 163 (D): CB 39.404 39.404 40.647 -1.243 RESID 163 (D): H 6.904 6.904 7.761 -0.857 RESID 164 (Y): N 124.751 124.751 122.168 2.583 RESID 164 (Y): C 175.827 175.827 176.910 -1.083 RESID 164 (Y): CA 59.022 59.022 61.426 -2.404 RESID 164 (Y): CB 37.334 37.334 38.092 -0.758 RESID 164 (Y): H 7.530 7.530 7.596 -0.066 RESID 165 (V): N 120.451 120.451 119.026 1.425 RESID 165 (V): C 177.809 177.809 178.029 -0.220 RESID 165 (V): CA 65.890 65.890 66.930 -1.040 RESID 165 (V): CB 30.516 30.516 30.828 -0.312 RESID 165 (V): H 8.199 8.199 8.004 0.195 RESID 166 (D): N 117.911 117.911 119.368 -1.457 RESID 166 (D): C 178.810 178.810 178.795 0.015 RESID 166 (D): CA 57.211 57.211 57.472 -0.261 RESID 166 (D): CB 40.419 40.419 40.244 0.175 RESID 166 (D): H 7.436 7.436 7.802 -0.366 RESID 167 (R): N 119.417 119.417 120.111 -0.694 RESID 167 (R): C 178.956 178.956 178.395 0.561 RESID 167 (R): CA 59.500 59.500 59.539 -0.039 RESID 167 (R): CB 29.748 29.748 30.220 -0.472 RESID 167 (R): H 7.846 7.846 7.933 -0.087 RESID 168 (F): N 124.802 124.802 120.331 4.471 RESID 168 (F): C 177.173 177.173 177.324 -0.151 RESID 168 (F): CA 61.738 61.738 61.877 -0.139 RESID 168 (F): CB 38.397 38.397 38.686 -0.289 RESID 168 (F): H 8.937 8.937 8.453 0.484 RESID 169 (Y): N 116.773 116.773 119.987 -3.214 RESID 169 (Y): C 178.933 178.933 177.385 1.548 RESID 169 (Y): CA 62.795 62.795 62.026 0.769 RESID 169 (Y): CB 36.463 36.463 38.377 -1.914 RESID 169 (Y): H 8.588 8.588 8.835 -0.247 RESID 170 (K): N 121.137 121.137 119.615 1.522 RESID 170 (K): C 179.460 179.460 179.047 0.413 RESID 170 (K): CA 59.469 59.469 59.322 0.147 RESID 170 (K): CB 31.416 31.416 31.948 -0.531 RESID 170 (K): H 8.188 8.188 8.350 -0.162 RESID 171 (T): N 117.164 117.164 117.189 -0.025 RESID 171 (T): C 175.757 175.757 176.085 -0.328 RESID 171 (T): CA 65.985 65.985 66.833 -0.848 RESID 171 (T): CB 67.866 67.866 68.865 -0.999 RESID 171 (T): H 7.593 7.593 7.814 -0.221 RESID 172 (L): N 122.652 122.652 121.794 0.858 RESID 172 (L): C 178.272 178.272 178.575 -0.303 RESID 172 (L): CA 57.093 57.093 57.668 -0.575 RESID 172 (L): CB 41.061 41.061 41.411 -0.350 RESID 172 (L): H 7.822 7.822 7.954 -0.132 RESID 173 (R): N 116.836 116.836 119.626 -2.790 RESID 173 (R): C 177.861 177.861 177.766 0.095 RESID 173 (R): CA 57.454 57.454 57.876 -0.422 RESID 173 (R): CB 28.836 28.836 29.458 -0.622 RESID 173 (R): H 7.868 7.868 7.972 -0.104 RESID 174 (A): N 122.072 122.072 119.526 2.546 RESID 174 (A): C 178.754 178.754 177.626 1.128 RESID 174 (A): CA 53.140 53.140 52.215 0.925 RESID 174 (A): CB 17.696 17.696 18.914 -1.218 RESID 174 (A): H 7.502 7.502 7.313 0.189 RESID 175 (E): N 118.608 118.608 118.951 -0.343 RESID 175 (E): CA 56.862 56.862 55.768 1.094 RESID 175 (E): CB 29.061 29.061 30.427 -1.365 RESID 175 (E): H 7.891 7.891 7.415 0.476 RESID 176 (Q): C 176.010 176.010 174.627 1.383 RESID 176 (Q): CA 55.871 55.871 55.283 0.588 RESID 176 (Q): CB 27.612 27.612 27.732 -0.120 RESID 177 (A): N 123.211 123.211 127.035 -3.824 RESID 177 (A): C 177.935 177.935 175.676 2.259 RESID 177 (A): CA 52.492 52.492 51.293 1.199 RESID 177 (A): CB 18.267 18.267 20.594 -2.327 RESID 177 (A): H 7.910 7.910 8.102 -0.192 RESID 178 (S): N 114.405 114.405 114.728 -0.323 RESID 178 (S): C 174.829 174.829 176.458 -1.629 RESID 178 (S): CA 57.818 57.818 58.372 -0.554 RESID 178 (S): CB 63.324 63.324 64.549 -1.225 RESID 178 (S): H 8.050 8.050 8.249 -0.199 RESID 179 (Q): N 121.601 121.601 123.729 -2.128 RESID 179 (Q): CA 56.477 56.477 58.629 -2.151 RESID 179 (Q): CB 28.612 28.612 28.683 -0.071 RESID 179 (Q): H 8.387 8.387 8.916 -0.529 RESID 182 (K): C 177.038 177.038 178.680 -1.642 RESID 183 (N): N 119.440 119.440 118.507 0.933 RESID 183 (N): C 175.535 175.535 177.130 -1.595 RESID 183 (N): CA 53.510 53.510 56.070 -2.560 RESID 183 (N): CB 38.063 38.063 38.221 -0.158 RESID 183 (N): H 8.361 8.361 8.291 0.070 RESID 184 (A): N 123.874 123.874 121.875 1.999 RESID 184 (A): C 178.395 178.395 179.585 -1.190 RESID 184 (A): CA 53.252 53.252 54.983 -1.731 RESID 184 (A): CB 18.013 18.013 18.104 -0.091 RESID 184 (A): H 8.113 8.113 7.704 0.409 RESID 185 (A): N 122.374 122.374 121.425 0.949 RESID 185 (A): C 179.011 179.011 179.517 -0.506 RESID 185 (A): CA 52.991 52.991 55.411 -2.420 RESID 185 (A): CB 17.509 17.509 18.452 -0.943 RESID 185 (A): H 8.228 8.228 7.870 0.358 RESID 186 (T): N 114.868 114.868 113.546 1.322 RESID 186 (T): C 175.524 175.524 176.412 -0.888 RESID 186 (T): CA 64.805 64.805 66.877 -2.072 RESID 186 (T): CB 68.599 68.599 69.128 -0.529 RESID 186 (T): H 8.065 8.065 7.945 0.120 RESID 187 (E): N 120.429 120.429 118.584 1.845 RESID 187 (E): C 177.966 177.966 177.445 0.521 RESID 187 (E): CA 59.121 59.121 58.691 0.430 RESID 187 (E): CB 28.388 28.388 30.244 -1.855 RESID 187 (E): H 8.501 8.501 8.029 0.472 RESID 188 (T): N 113.138 113.138 113.604 -0.466 RESID 188 (T): C 176.432 176.432 175.641 0.791 RESID 188 (T): CA 64.518 64.518 63.528 0.990 RESID 188 (T): CB 68.412 68.412 70.014 -1.602 RESID 188 (T): H 7.655 7.655 8.167 -0.512 RESID 189 (L): N 123.675 123.675 125.085 -1.410 RESID 189 (L): C 177.464 177.464 178.081 -0.617 RESID 189 (L): CA 57.020 57.020 57.609 -0.589 RESID 189 (L): CB 41.061 41.061 41.258 -0.197 RESID 189 (L): H 7.774 7.774 7.906 -0.132 RESID 190 (L): N 119.986 119.986 119.927 0.059 RESID 190 (L): C 180.380 180.380 177.747 2.633 RESID 190 (L): CA 57.020 57.020 57.463 -0.443 RESID 190 (L): CB 40.622 40.622 41.114 -0.492 RESID 190 (L): H 7.555 7.555 7.659 -0.104 RESID 191 (V): N 117.204 117.204 114.987 2.217 RESID 191 (V): C 177.419 177.419 178.974 -1.555 RESID 191 (V): CA 65.633 65.633 65.533 0.100 RESID 191 (V): CB 30.956 30.956 31.454 -0.499 RESID 191 (V): H 7.362 7.362 7.453 -0.091 RESID 192 (Q): N 117.410 117.410 120.164 -2.754 RESID 192 (Q): C 177.688 177.688 177.203 0.485 RESID 192 (Q): CA 58.390 58.390 58.565 -0.175 RESID 192 (Q): CB 27.993 27.993 28.659 -0.666 RESID 192 (Q): H 7.833 7.833 8.462 -0.629 RESID 193 (N): N 115.828 115.828 115.456 0.372 RESID 193 (N): C 174.885 174.885 173.985 0.900 RESID 193 (N): CA 52.412 52.412 53.141 -0.729 RESID 193 (N): CB 37.762 37.762 39.827 -2.065 RESID 193 (N): H 7.754 7.754 8.271 -0.517 RESID 194 (A): N 124.973 124.973 122.692 2.281 RESID 194 (A): C 175.707 175.707 176.983 -1.276 RESID 194 (A): CA 51.299 51.299 51.971 -0.672 RESID 194 (A): CB 17.899 17.899 19.604 -1.705 RESID 194 (A): H 7.223 7.223 7.492 -0.269 RESID 195 (N): N 119.681 119.681 119.619 0.062 RESID 195 (N): C 172.979 172.979 175.287 -2.308 RESID 195 (N): CA 50.977 50.977 51.892 -0.914 RESID 195 (N): CB 34.826 34.826 37.179 -2.353 RESID 195 (N): H 8.998 8.998 8.332 0.666 RESID 196 (P): C 178.957 178.957 178.265 0.692 RESID 196 (P): CA 66.313 66.313 66.376 -0.062 RESID 196 (P): CB 31.188 31.188 31.759 -0.571 RESID 197 (D): N 115.972 115.972 116.582 -0.610 RESID 197 (D): C 179.114 179.114 178.184 0.930 RESID 197 (D): CA 56.882 56.882 56.415 0.467 RESID 197 (D): CB 40.323 40.323 40.734 -0.411 RESID 197 (D): H 7.626 7.626 8.494 -0.868 RESID 198 (C): N 116.920 116.920 119.650 -2.730 RESID 198 (C): C 176.548 176.548 176.292 0.256 RESID 198 (C): CA 63.112 63.112 60.947 2.165 RESID 198 (C): CB 27.065 27.065 27.550 -0.485 RESID 198 (C): H 8.484 8.484 9.016 -0.532 RESID 199 (K): N 122.047 122.047 120.886 1.161 RESID 199 (K): C 178.115 178.115 178.616 -0.501 RESID 199 (K): CA 60.964 60.964 60.180 0.784 RESID 199 (K): CB 31.374 31.374 32.209 -0.835 RESID 199 (K): H 9.403 9.403 8.502 0.901 RESID 200 (T): N 113.368 113.368 114.957 -1.589 RESID 200 (T): C 176.421 176.421 176.578 -0.157 RESID 200 (T): CA 66.219 66.219 66.321 -0.102 RESID 200 (T): CB 68.305 68.305 68.540 -0.235 RESID 200 (T): H 7.513 7.513 7.569 -0.056 RESID 201 (I): N 122.754 122.754 120.785 1.969 RESID 201 (I): C 178.422 178.422 178.256 0.166 RESID 201 (I): CA 63.967 63.967 64.165 -0.198 RESID 201 (I): CB 37.242 37.242 37.843 -0.601 RESID 201 (I): H 6.717 6.717 7.096 -0.379 RESID 202 (L): N 119.172 119.172 120.374 -1.202 RESID 202 (L): C 180.658 180.658 179.054 1.604 RESID 202 (L): CA 57.088 57.088 57.700 -0.612 RESID 202 (L): CB 40.987 40.987 41.437 -0.450 RESID 202 (L): H 8.393 8.393 8.478 -0.085 RESID 203 (K): N 119.364 119.364 119.336 0.028 RESID 203 (K): C 178.347 178.347 176.958 1.389 RESID 203 (K): CA 58.297 58.297 57.317 0.980 RESID 203 (K): CB 30.704 30.704 32.154 -1.450 RESID 203 (K): H 8.407 8.407 8.451 -0.044 RESID 204 (A): N 120.509 120.509 120.982 -0.473 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.929 52.929 51.729 1.200 RESID 204 (A): CB 17.493 17.493 19.225 -1.732 RESID 204 (A): H 7.076 7.076 7.408 -0.332 RESID 205 (L): N 118.566 118.566 119.960 -1.394 RESID 205 (L): C 178.468 178.468 177.808 0.660 RESID 205 (L): CA 55.890 55.890 54.065 1.825 RESID 205 (L): CB 41.396 41.396 42.711 -1.315 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.507 -2.530 RESID 206 (G): C 171.732 171.732 174.983 -3.251 RESID 206 (G): CA 43.912 43.912 44.140 -0.228 RESID 206 (G): H 7.392 7.392 8.458 -1.066 RESID 207 (P): C 178.103 178.103 177.607 0.496 RESID 207 (P): CA 63.017 63.017 63.943 -0.926 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.779 3.211 RESID 208 (G): C 174.548 174.548 173.958 0.590 RESID 208 (G): CA 44.911 44.911 44.154 0.757 RESID 208 (G): H 8.660 8.660 8.085 0.575 RESID 209 (A): N 123.671 123.671 124.743 -1.072 RESID 209 (A): C 177.737 177.737 178.081 -0.344 RESID 209 (A): CA 52.003 52.003 52.449 -0.446 RESID 209 (A): CB 18.649 18.649 19.322 -0.673 RESID 209 (A): H 7.060 7.060 7.681 -0.621 RESID 210 (T): N 113.573 113.573 115.392 -1.819 RESID 210 (T): C 175.876 175.876 176.291 -0.415 RESID 210 (T): CA 59.969 59.969 60.550 -0.581 RESID 210 (T): CB 70.921 70.921 70.629 0.292 RESID 210 (T): H 8.509 8.509 8.101 0.408 RESID 211 (L): N 122.818 122.818 124.095 -1.277 RESID 211 (L): C 179.156 179.156 179.271 -0.115 RESID 211 (L): CA 57.717 57.717 58.481 -0.764 RESID 211 (L): CB 40.094 40.094 41.563 -1.469 RESID 211 (L): H 8.808 8.808 8.733 0.075 RESID 212 (E): N 117.954 117.954 119.202 -1.248 RESID 212 (E): C 179.562 179.562 178.707 0.855 RESID 212 (E): CA 59.912 59.912 59.737 0.175 RESID 212 (E): CB 28.175 28.175 29.203 -1.028 RESID 212 (E): H 8.486 8.486 8.710 -0.224 RESID 213 (E): N 120.923 120.923 120.072 0.851 RESID 213 (E): C 180.145 180.145 178.836 1.309 RESID 213 (E): CA 59.008 59.008 59.237 -0.230 RESID 213 (E): CB 28.702 28.702 29.499 -0.797 RESID 213 (E): H 7.686 7.686 7.558 0.128 RESID 214 (M): N 120.367 120.367 119.028 1.339 RESID 214 (M): C 177.479 177.479 178.513 -1.034 RESID 214 (M): CA 59.799 59.799 59.655 0.144 RESID 214 (M): CB 32.189 32.189 32.651 -0.462 RESID 214 (M): H 8.438 8.438 8.425 0.013 RESID 215 (M): N 117.265 117.265 119.317 -2.052 RESID 215 (M): C 179.727 179.727 178.154 1.573 RESID 215 (M): CA 58.940 58.940 58.547 0.393 RESID 215 (M): CB 31.807 31.807 32.097 -0.290 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 114.747 2.318 RESID 216 (T): C 176.723 176.723 177.269 -0.546 RESID 216 (T): CA 66.075 66.075 66.528 -0.453 RESID 216 (T): CB 68.120 68.120 68.609 -0.489 RESID 216 (T): H 8.238 8.238 7.974 0.264 RESID 217 (A): N 123.284 123.284 124.711 -1.427 RESID 217 (A): C 179.598 179.598 178.626 0.972 RESID 217 (A): CA 54.428 54.428 54.447 -0.019 RESID 217 (A): CB 18.026 18.026 18.578 -0.552 RESID 217 (A): H 7.900 7.900 8.230 -0.330 RESID 218 (C): N 111.318 111.318 116.271 -4.953 RESID 218 (C): C 175.569 175.569 173.910 1.659 RESID 218 (C): CA 59.945 59.945 58.445 1.500 RESID 218 (C): CB 27.627 27.627 28.084 -0.457 RESID 218 (C): H 7.318 7.318 7.689 -0.371 RESID 219 (Q): N 122.549 122.549 121.476 1.073 RESID 219 (Q): C 176.515 176.515 176.342 0.173 RESID 219 (Q): CA 57.863 57.863 57.270 0.593 RESID 219 (Q): CB 27.685 27.685 28.926 -1.241 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.303 -3.188 RESID 220 (G): C 174.546 174.546 173.830 0.716 RESID 220 (G): CA 44.931 44.931 45.399 -0.468 RESID 220 (G): H 8.555 8.555 8.649 -0.094 N HA C CA CB H RESID 3 (V): -1.057 ----- 0.058 -1.281 -2.755 -0.152 RESID 4 (Q): -1.196 ----- 1.264 -0.102 -0.749 -0.235 RESID 5 (N): 0.204 ----- 0.054 -2.712 -1.556 -0.061 RESID 6 (L): -5.032 ----- 0.478 -0.443 -1.675 -0.664 RESID 7 (Q): -1.569 ----- 0.152 0.442 -1.194 -0.900 RESID 8 (G): 2.124 ----- 0.323 -0.070 ----- 0.464 RESID 9 (Q): 1.380 ----- -0.390 -1.200 -0.476 -0.148 RESID 10 (M): -1.342 ----- -0.746 -0.026 -0.575 -0.203 RESID 11 (V): 0.032 ----- -0.039 0.137 -0.565 0.117 RESID 12 (H): 2.493 ----- ----- 2.804 1.293 0.871 RESID 13 (Q): 2.184 ----- -0.942 -0.381 1.460 -0.304 RESID 14 (A): -1.540 ----- 0.180 -0.543 -1.561 -0.098 RESID 15 (I): 0.290 ----- -2.084 0.029 -0.332 -0.219 RESID 16 (S): 1.878 ----- -0.236 -0.818 -1.190 -0.041 RESID 17 (P): ----- ----- 0.670 -0.327 -0.636 ----- RESID 18 (R): -0.754 ----- 1.344 -1.029 -1.199 0.223 RESID 19 (T): 2.169 ----- -0.915 -0.934 -0.643 0.267 RESID 20 (L): -0.307 ----- -0.246 -0.408 -1.064 -0.604 RESID 21 (N): -1.011 ----- 0.146 -0.480 -0.696 0.211 RESID 22 (A): -0.814 ----- ----- -0.732 -0.709 -0.264 RESID 23 (W): ----- ----- -2.197 -2.058 -0.510 ----- RESID 24 (V): -1.119 ----- 0.788 0.377 -0.839 0.033 RESID 25 (K): -2.943 ----- 0.153 -1.396 -1.512 0.189 RESID 26 (V): ----- ----- -0.535 -1.055 ----- ----- RESID 27 (V): 1.754 ----- 1.225 -0.720 -0.811 -0.126 RESID 28 (E): 1.041 ----- -0.729 -0.652 -0.505 0.651 RESID 29 (E): -2.612 ----- -0.484 0.148 -0.320 -0.035 RESID 30 (K): -4.329 ----- 1.018 0.993 1.459 -0.042 RESID 31 (A): 0.238 ----- -2.769 -1.877 -1.954 0.458 RESID 32 (F): -3.474 ----- 0.177 1.602 -1.535 -1.021 RESID 33 (S): -4.079 ----- -0.848 -1.460 -0.516 -0.504 RESID 34 (P): ----- ----- 0.099 0.461 -0.952 ----- RESID 35 (E): -1.263 ----- -1.368 -0.642 -0.202 -0.329 RESID 36 (V): -2.589 ----- -0.801 -1.546 -1.045 0.230 RESID 37 (I): -0.863 ----- 0.411 0.182 -1.506 -0.085 RESID 38 (P): ----- ----- 1.140 -0.978 -1.943 ----- RESID 39 (M): -0.171 ----- -0.998 0.092 -0.649 -0.505 RESID 40 (F): -0.164 ----- 1.520 -0.541 -1.356 -0.250 RESID 41 (S): -1.378 ----- -0.781 0.563 ----- 0.194 RESID 42 (A): -2.811 ----- 0.058 -0.292 -1.146 0.137 RESID 44 (S): -1.011 ----- 0.633 -0.208 0.258 -0.499 RESID 45 (E): 2.677 ----- 0.847 0.414 -0.784 -0.234 RESID 46 (G): 5.004 ----- 0.395 0.231 ----- 0.606 RESID 47 (A): -4.294 ----- 1.200 0.727 -0.042 -0.030 RESID 48 (T): -6.087 ----- 0.043 0.057 0.183 0.744 RESID 49 (P): ----- ----- -1.643 0.583 -1.907 ----- RESID 50 (Q): -0.840 ----- 1.106 0.515 -0.270 0.106 RESID 51 (D): 0.508 ----- -0.775 0.032 0.132 0.321 RESID 52 (L): 0.462 ----- 0.016 -0.434 -2.288 -0.275 RESID 53 (N): 0.914 ----- 0.608 -0.058 -1.597 0.220 RESID 54 (T): 2.050 ----- 0.321 -0.034 -0.958 0.361 RESID 55 (M): -0.058 ----- 0.776 1.522 0.048 -0.043 RESID 56 (L): 0.521 ----- -0.495 -0.626 -1.283 0.524 RESID 57 (N): -2.114 ----- -1.068 -1.237 -0.488 -0.294 RESID 58 (T): -3.794 ----- -0.758 -1.907 -0.155 -0.264 RESID 59 (V): 5.640 ----- -0.769 2.275 -1.107 -0.132 RESID 60 (G): 2.715 ----- -0.814 -2.304 ----- 0.719 RESID 61 (G): 0.622 ----- -1.438 -0.848 ----- -0.066 RESID 62 (H): -3.898 ----- ----- 0.664 -0.253 0.652 RESID 63 (Q): -4.766 ----- 1.786 0.609 -0.932 0.220 RESID 64 (A): -1.057 ----- 1.843 -0.496 -1.185 -0.001 RESID 65 (A): 1.145 ----- 0.050 -0.393 -0.934 0.119 RESID 66 (M): -2.547 ----- 1.082 -2.117 -2.360 -0.164 RESID 67 (Q): 2.171 ----- -0.284 -0.426 -1.452 -0.046 RESID 68 (M): 0.713 ----- 0.592 -1.008 -0.942 -0.176 RESID 69 (L): 3.390 ----- -0.345 0.551 -0.533 -0.114 RESID 70 (K): -0.789 ----- 0.285 -0.733 -1.503 -0.051 RESID 71 (E): 0.904 ----- 0.203 -0.293 -1.183 0.196 RESID 72 (T): 0.604 ----- -0.401 -0.407 -0.627 0.098 RESID 73 (I): 0.098 ----- -0.862 -0.371 -0.843 -0.325 RESID 74 (N): -0.772 ----- 0.925 -0.521 -0.768 -0.439 RESID 75 (E): 1.312 ----- 0.767 -0.266 -0.988 0.003 RESID 76 (E): 1.582 ----- 0.837 -0.713 -2.316 -0.043 RESID 77 (A): 2.845 ----- -0.291 -0.538 -1.455 0.268 RESID 78 (A): -1.068 ----- 2.086 -0.503 -1.487 -0.234 RESID 79 (E): 1.749 ----- 0.143 -0.718 -1.697 0.098 RESID 80 (W): -0.795 ----- 1.591 0.418 -0.835 -0.344 RESID 81 (D): 1.601 ----- 0.004 -0.143 -0.954 0.020 RESID 82 (R): 1.654 ----- -0.117 0.113 -0.686 0.436 RESID 83 (L): -1.136 ----- -0.807 -1.870 -0.863 -0.217 RESID 84 (H): 2.033 ----- ----- 0.173 -3.276 -0.250 RESID 85 (P): ----- ----- 0.233 -0.016 -1.374 ----- RESID 86 (V): -0.876 ----- -0.037 -1.826 -0.374 -0.170 RESID 87 (H): 1.172 ----- ----- 0.026 -2.279 0.067 RESID 88 (A): -1.218 ----- -0.767 -0.502 -0.173 -0.201 RESID 89 (G): 0.960 ----- -1.534 -0.136 ----- 0.851 RESID 90 (P): ----- ----- 0.829 -0.123 -1.277 ----- RESID 91 (I): 0.759 ----- -0.523 0.796 0.039 0.101 RESID 92 (A): 0.161 ----- -1.791 -1.069 -1.505 -0.663 RESID 93 (P): ----- ----- 0.923 -1.022 -1.238 ----- RESID 94 (G): 8.030 ----- 0.523 0.004 ----- 0.383 RESID 95 (Q): 1.336 ----- 0.426 -0.367 -2.653 -0.091 RESID 96 (M): 1.083 ----- 0.839 -0.328 -1.206 0.039 RESID 97 (R): -2.926 ----- -0.871 -1.595 -1.899 0.053 RESID 98 (E): -2.026 ----- -0.549 -1.361 -0.930 -0.065 RESID 99 (P): ----- ----- 0.776 0.074 ----- ----- RESID 100 (R): 1.339 ----- 0.040 -2.774 -2.533 1.161 RESID 101 (G): 8.687 ----- 0.026 0.444 ----- 2.349 RESID 102 (S): -0.822 ----- 0.715 -1.480 -1.409 0.569 RESID 103 (D): 0.150 ----- 1.942 -0.682 0.188 -0.140 RESID 104 (I): 7.069 ----- -3.809 1.287 -1.723 -0.092 RESID 105 (A): -5.712 ----- -0.329 -1.549 -1.559 -0.660 RESID 106 (G): -4.327 ----- -1.765 -0.819 ----- -0.366 RESID 107 (T): -1.850 ----- 1.435 -1.362 -0.878 0.163 RESID 108 (T): -8.982 ----- 0.193 -1.809 -0.750 -0.473 RESID 109 (S): -3.189 ----- 0.986 -2.928 0.793 -0.721 RESID 110 (T): -0.870 ----- 0.276 -0.899 -0.216 0.637 RESID 111 (L): -0.788 ----- -0.478 -1.545 -1.385 -0.066 RESID 112 (Q): -0.547 ----- 0.979 0.064 -0.797 -0.542 RESID 113 (E): 1.493 ----- -1.327 -0.525 -0.672 -0.031 RESID 114 (Q): -1.376 ----- -0.531 0.207 -1.970 -0.271 RESID 115 (I): -1.664 ----- 1.378 0.277 -0.477 -0.060 RESID 116 (G): 3.336 ----- 0.414 -0.076 ----- -0.007 RESID 117 (W): 0.647 ----- 0.337 3.335 -2.835 0.461 RESID 118 (M): -1.030 ----- 0.188 0.494 0.851 0.152 RESID 119 (T): -2.433 ----- -1.195 -0.789 -0.017 0.013 RESID 120 (H): 0.719 ----- ----- -0.280 -3.178 -0.562 RESID 121 (N): -0.950 ----- -0.964 -2.632 0.057 -0.304 RESID 123 (P): ----- ----- 1.528 0.415 -0.462 ----- RESID 124 (I): 0.863 ----- 1.521 1.522 -0.799 -0.442 RESID 125 (P): ----- ----- -0.279 0.253 -2.130 ----- RESID 126 (V): -2.058 ----- -0.517 -0.515 -0.719 0.879 RESID 127 (G): -2.362 ----- -0.809 -0.478 ----- -0.779 RESID 128 (E): -0.379 ----- 0.775 -1.166 -1.051 -0.079 RESID 129 (I): 1.433 ----- -1.136 -0.154 -0.519 0.063 RESID 130 (Y): -2.268 ----- 1.161 -4.688 -1.959 -0.465 RESID 131 (K): -2.657 ----- -0.853 0.257 -1.114 0.083 RESID 132 (R): -1.592 ----- 0.437 -0.133 -1.634 -0.334 RESID 133 (W): 3.658 ----- -0.533 -0.853 -0.123 0.303 RESID 134 (I): -0.359 ----- -0.048 -0.807 -0.546 0.453 RESID 135 (I): 1.546 ----- 0.381 0.384 -1.098 0.605 RESID 136 (L): 1.995 ----- 1.834 0.322 -1.095 -0.020 RESID 137 (G): 1.541 ----- -0.576 -0.041 ----- 0.114 RESID 138 (L): 0.784 ----- 0.274 -0.245 -0.507 1.070 RESID 139 (N): 0.300 ----- 0.392 -0.236 0.024 0.263 RESID 140 (K): -0.881 ----- -0.125 0.218 -0.774 -0.037 RESID 141 (I): 0.972 ----- 0.038 -0.442 -0.819 -0.077 RESID 142 (V): 0.464 ----- 1.674 -0.278 -0.623 0.263 RESID 143 (R): -0.163 ----- -0.168 0.170 -0.845 -0.424 RESID 144 (M): 0.627 ----- -0.349 -1.638 -1.660 0.123 RESID 145 (Y): 3.829 ----- 0.796 -2.399 0.931 -0.659 RESID 146 (S): 5.422 ----- ----- -2.106 -0.362 -0.082 RESID 147 (P): ----- ----- 1.693 -0.821 -0.834 ----- RESID 148 (T): -0.608 ----- 2.022 -0.368 -0.849 0.301 RESID 149 (S): -1.642 ----- 1.901 -1.662 0.295 -0.177 RESID 150 (I): 5.713 ----- -1.140 -1.016 0.536 -0.178 RESID 151 (L): 0.124 ----- -0.015 -0.692 -1.147 -0.563 RESID 152 (D): 0.432 ----- 0.434 0.327 1.390 -0.874 RESID 153 (I): -0.863 ----- -1.488 -1.286 -1.332 0.150 RESID 154 (R): -2.180 ----- 0.648 -0.303 -1.066 0.238 RESID 155 (Q): 2.685 ----- 1.693 -0.358 -2.819 0.060 RESID 156 (G): 4.167 ----- -1.548 1.592 ----- 1.279 RESID 157 (P): ----- ----- -0.190 0.579 -2.308 ----- RESID 158 (K): -0.086 ----- -0.082 -1.501 -1.579 0.501 RESID 159 (E): 4.126 ----- -0.271 -0.472 0.756 -0.615 RESID 160 (P): ----- ----- 0.485 -0.182 -0.573 ----- RESID 161 (F): 3.442 ----- -0.109 0.125 -1.305 0.231 RESID 162 (R): -1.343 ----- 0.105 0.151 -0.034 0.496 RESID 163 (D): -1.570 ----- 0.142 -0.195 -1.243 -0.857 RESID 164 (Y): 2.583 ----- -1.083 -2.404 -0.758 -0.066 RESID 165 (V): 1.425 ----- -0.220 -1.040 -0.312 0.195 RESID 166 (D): -1.457 ----- 0.015 -0.261 0.175 -0.366 RESID 167 (R): -0.694 ----- 0.561 -0.039 -0.472 -0.087 RESID 168 (F): 4.471 ----- -0.151 -0.139 -0.289 0.484 RESID 169 (Y): -3.214 ----- 1.548 0.769 -1.914 -0.247 RESID 170 (K): 1.522 ----- 0.413 0.147 -0.531 -0.162 RESID 171 (T): -0.025 ----- -0.328 -0.848 -0.999 -0.221 RESID 172 (L): 0.858 ----- -0.303 -0.575 -0.350 -0.132 RESID 173 (R): -2.790 ----- 0.095 -0.422 -0.622 -0.104 RESID 174 (A): 2.546 ----- 1.128 0.925 -1.218 0.189 RESID 175 (E): -0.343 ----- ----- 1.094 -1.365 0.476 RESID 176 (Q): ----- ----- 1.383 0.588 -0.120 ----- RESID 177 (A): -3.824 ----- 2.259 1.199 -2.327 -0.192 RESID 178 (S): -0.323 ----- -1.629 -0.554 -1.225 -0.199 RESID 179 (Q): -2.128 ----- ----- -2.151 -0.071 -0.529 RESID 182 (K): ----- ----- -1.642 ----- ----- ----- RESID 183 (N): 0.933 ----- -1.595 -2.560 -0.158 0.070 RESID 184 (A): 1.999 ----- -1.190 -1.731 -0.091 0.409 RESID 185 (A): 0.949 ----- -0.506 -2.420 -0.943 0.358 RESID 186 (T): 1.322 ----- -0.888 -2.072 -0.529 0.120 RESID 187 (E): 1.845 ----- 0.521 0.430 -1.855 0.472 RESID 188 (T): -0.466 ----- 0.791 0.990 -1.602 -0.512 RESID 189 (L): -1.410 ----- -0.617 -0.589 -0.197 -0.132 RESID 190 (L): 0.059 ----- 2.633 -0.443 -0.492 -0.104 RESID 191 (V): 2.217 ----- -1.555 0.100 -0.499 -0.091 RESID 192 (Q): -2.754 ----- 0.485 -0.175 -0.666 -0.629 RESID 193 (N): 0.372 ----- 0.900 -0.729 -2.065 -0.517 RESID 194 (A): 2.281 ----- -1.276 -0.672 -1.705 -0.269 RESID 195 (N): 0.062 ----- -2.308 -0.914 -2.353 0.666 RESID 196 (P): ----- ----- 0.692 -0.062 -0.571 ----- RESID 197 (D): -0.610 ----- 0.930 0.467 -0.411 -0.868 RESID 198 (C): -2.730 ----- 0.256 2.165 -0.485 -0.532 RESID 199 (K): 1.161 ----- -0.501 0.784 -0.835 0.901 RESID 200 (T): -1.589 ----- -0.157 -0.102 -0.235 -0.056 RESID 201 (I): 1.969 ----- 0.166 -0.198 -0.601 -0.379 RESID 202 (L): -1.202 ----- 1.604 -0.612 -0.450 -0.085 RESID 203 (K): 0.028 ----- 1.389 0.980 -1.450 -0.044 RESID 204 (A): -0.473 ----- 1.224 1.200 -1.732 -0.332 RESID 205 (L): -1.394 ----- 0.660 1.825 -1.315 0.135 RESID 206 (G): -2.530 ----- -3.251 -0.228 ----- -1.066 RESID 207 (P): ----- ----- 0.496 -0.926 -1.163 ----- RESID 208 (G): 3.211 ----- 0.590 0.757 ----- 0.575 RESID 209 (A): -1.072 ----- -0.344 -0.446 -0.673 -0.621 RESID 210 (T): -1.819 ----- -0.415 -0.581 0.292 0.408 RESID 211 (L): -1.277 ----- -0.115 -0.764 -1.469 0.075 RESID 212 (E): -1.248 ----- 0.855 0.175 -1.028 -0.224 RESID 213 (E): 0.851 ----- 1.309 -0.230 -0.797 0.128 RESID 214 (M): 1.339 ----- -1.034 0.144 -0.462 0.013 RESID 215 (M): -2.052 ----- 1.573 0.393 -0.290 0.276 RESID 216 (T): 2.318 ----- -0.546 -0.453 -0.489 0.264 RESID 217 (A): -1.427 ----- 0.972 -0.019 -0.552 -0.330 RESID 218 (C): -4.953 ----- 1.659 1.500 -0.457 -0.371 RESID 219 (Q): 1.073 ----- 0.173 0.593 -1.241 0.045 RESID 220 (G): -3.188 ----- 0.716 -0.468 ----- -0.094 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 196 Average Difference: 0.025 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 206 Average Difference: -0.073 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 214 Average Difference: 0.354 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 196 Average Difference: 0.911 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 196 Average Difference: 0.008 +/- 0.445 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.195 4.596 RESID 2 (I): C 175.063 175.063 174.690 0.373 RESID 2 (I): CA 60.065 60.065 59.824 0.241 RESID 2 (I): CB 36.867 36.867 41.170 -4.303 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.650 -0.296 RESID 3 (V): C 173.617 173.617 173.989 -0.372 RESID 3 (V): CA 58.823 58.823 60.594 -1.771 RESID 3 (V): CB 34.329 34.329 36.548 -2.219 RESID 3 (V): H 8.860 8.860 9.052 -0.192 RESID 4 (Q): N 122.481 122.481 121.326 1.155 RESID 4 (Q): C 176.888 176.888 175.494 1.394 RESID 4 (Q): CA 54.550 54.550 54.132 0.418 RESID 4 (Q): CB 29.830 29.830 30.056 -0.226 RESID 4 (Q): H 8.296 8.296 8.453 -0.157 RESID 5 (N): N 124.947 124.947 121.184 3.763 RESID 5 (N): C 177.119 177.119 177.089 0.030 RESID 5 (N): CA 50.735 50.735 53.410 -2.675 RESID 5 (N): CB 38.044 38.044 39.016 -0.972 RESID 5 (N): H 8.826 8.826 8.857 -0.031 RESID 6 (L): N 119.183 119.183 122.716 -3.533 RESID 6 (L): C 178.117 178.117 176.774 1.343 RESID 6 (L): CA 56.988 56.988 57.216 -0.228 RESID 6 (L): CB 40.486 40.486 42.020 -1.534 RESID 6 (L): H 8.105 8.105 8.551 -0.446 RESID 7 (Q): N 116.388 116.388 117.995 -1.607 RESID 7 (Q): C 176.227 176.227 176.314 -0.087 RESID 7 (Q): CA 55.791 55.791 55.445 0.346 RESID 7 (Q): CB 27.704 27.704 28.037 -0.333 RESID 7 (Q): H 7.501 7.501 7.941 -0.440 RESID 8 (G): N 108.183 108.183 107.411 0.772 RESID 8 (G): C 174.173 174.173 174.152 0.021 RESID 8 (G): CA 45.064 45.064 45.094 -0.030 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.475 1.012 RESID 9 (Q): C 175.131 175.131 175.607 -0.476 RESID 9 (Q): CA 53.886 53.886 54.998 -1.112 RESID 9 (Q): CB 28.735 28.735 29.254 -0.519 RESID 9 (Q): H 7.851 7.851 8.111 -0.260 RESID 10 (M): N 121.210 121.210 122.634 -1.424 RESID 10 (M): C 175.932 175.932 176.561 -0.629 RESID 10 (M): CA 53.785 53.785 54.145 -0.360 RESID 10 (M): CB 30.347 30.347 31.199 -0.852 RESID 10 (M): H 8.400 8.400 8.589 -0.189 RESID 11 (V): N 120.416 120.416 116.973 3.443 RESID 11 (V): C 174.205 174.205 174.182 0.023 RESID 11 (V): CA 59.235 59.235 58.254 0.981 RESID 11 (V): CB 34.596 34.596 34.812 -0.215 RESID 11 (V): H 9.040 9.040 9.016 0.024 RESID 12 (H): N 121.909 121.909 119.180 2.729 RESID 12 (H): CA 56.870 56.870 54.151 2.719 RESID 12 (H): CB 31.668 31.668 30.295 1.373 RESID 12 (H): H 8.642 8.642 8.070 0.572 RESID 13 (Q): N 126.082 126.082 123.935 2.147 RESID 13 (Q): C 173.720 173.720 174.656 -0.936 RESID 13 (Q): CA 53.626 53.626 54.144 -0.518 RESID 13 (Q): CB 31.475 31.475 30.245 1.230 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.540 -1.759 RESID 14 (A): C 178.131 178.131 177.621 0.510 RESID 14 (A): CA 51.739 51.739 52.269 -0.530 RESID 14 (A): CB 18.009 18.009 19.652 -1.643 RESID 14 (A): H 8.247 8.247 8.506 -0.259 RESID 15 (I): N 121.877 121.877 121.280 0.597 RESID 15 (I): C 174.650 174.650 175.531 -0.881 RESID 15 (I): CA 61.603 61.603 61.681 -0.078 RESID 15 (I): CB 37.613 37.613 38.896 -1.283 RESID 15 (I): H 8.202 8.202 8.513 -0.311 RESID 16 (S): N 123.697 123.697 124.754 -1.057 RESID 16 (S): C 174.298 174.298 174.046 0.252 RESID 16 (S): CA 55.836 55.836 56.933 -1.097 RESID 16 (S): CB 63.057 63.057 62.880 0.177 RESID 16 (S): H 8.384 8.384 8.551 -0.167 RESID 17 (P): C 178.827 178.827 178.271 0.556 RESID 17 (P): CA 64.869 64.869 65.316 -0.447 RESID 17 (P): CB 31.142 31.142 31.942 -0.800 RESID 18 (R): N 116.504 116.504 116.937 -0.433 RESID 18 (R): C 179.351 179.351 178.712 0.639 RESID 18 (R): CA 58.833 58.833 59.085 -0.252 RESID 18 (R): CB 28.926 28.926 29.149 -0.223 RESID 18 (R): H 7.897 7.897 8.662 -0.765 RESID 19 (T): N 119.908 119.908 118.277 1.631 RESID 19 (T): C 175.817 175.817 176.471 -0.654 RESID 19 (T): CA 65.762 65.762 66.882 -1.120 RESID 19 (T): CB 67.762 67.762 68.414 -0.652 RESID 19 (T): H 7.618 7.618 7.327 0.291 RESID 20 (L): N 121.346 121.346 123.119 -1.773 RESID 20 (L): C 178.591 178.591 178.337 0.254 RESID 20 (L): CA 57.830 57.830 58.327 -0.497 RESID 20 (L): CB 40.426 40.426 41.813 -1.387 RESID 20 (L): H 7.956 7.956 8.509 -0.553 RESID 21 (N): N 116.331 116.331 117.629 -1.298 RESID 21 (N): C 177.526 177.526 177.659 -0.133 RESID 21 (N): CA 55.679 55.679 55.976 -0.297 RESID 21 (N): CB 37.657 37.657 38.174 -0.517 RESID 21 (N): H 8.517 8.517 8.346 0.171 RESID 22 (A): N 122.526 122.526 123.422 -0.896 RESID 22 (A): CA 54.428 54.428 55.201 -0.773 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.702 7.702 7.956 -0.254 RESID 23 (W): C 175.906 175.906 177.988 -2.082 RESID 23 (W): CA 58.122 58.122 59.958 -1.836 RESID 23 (W): CB 29.341 29.341 30.000 -0.659 RESID 24 (V): N 118.480 118.480 119.968 -1.488 RESID 24 (V): C 178.306 178.306 177.534 0.772 RESID 24 (V): CA 66.097 66.097 64.713 1.384 RESID 24 (V): CB 30.675 30.675 31.288 -0.613 RESID 24 (V): H 8.221 8.221 8.174 0.047 RESID 25 (K): N 118.035 118.035 120.679 -2.644 RESID 25 (K): C 178.704 178.704 178.694 0.010 RESID 25 (K): CA 58.386 58.386 59.318 -0.932 RESID 25 (K): CB 30.792 30.792 32.359 -1.567 RESID 25 (K): H 7.698 7.698 7.572 0.126 RESID 26 (V): C 177.469 177.469 178.048 -0.579 RESID 26 (V): CA 65.601 65.601 66.721 -1.120 RESID 27 (V): N 120.533 120.533 119.156 1.377 RESID 27 (V): C 179.017 179.017 178.095 0.922 RESID 27 (V): CA 65.302 65.302 66.140 -0.838 RESID 27 (V): CB 29.846 29.846 30.726 -0.880 RESID 27 (V): H 7.246 7.246 7.421 -0.175 RESID 28 (E): N 119.999 119.999 118.769 1.230 RESID 28 (E): C 178.548 178.548 179.329 -0.781 RESID 28 (E): CA 58.829 58.829 59.221 -0.393 RESID 28 (E): CB 28.996 28.996 29.441 -0.445 RESID 28 (E): H 8.163 8.163 7.560 0.603 RESID 29 (E): N 116.358 116.358 118.712 -2.354 RESID 29 (E): C 178.425 178.425 178.548 -0.123 RESID 29 (E): CA 58.042 58.042 58.002 0.040 RESID 29 (E): CB 29.953 29.953 30.165 -0.212 RESID 29 (E): H 8.002 8.002 8.041 -0.039 RESID 30 (K): N 115.943 115.943 120.054 -4.111 RESID 30 (K): C 176.723 176.723 176.024 0.699 RESID 30 (K): CA 54.979 54.979 53.883 1.096 RESID 30 (K): CB 31.428 31.428 30.223 1.205 RESID 30 (K): H 8.310 8.310 8.288 0.022 RESID 31 (A): N 123.665 123.665 123.384 0.281 RESID 31 (A): C 174.015 174.015 176.721 -2.706 RESID 31 (A): CA 52.642 52.642 54.453 -1.811 RESID 31 (A): CB 16.588 16.588 18.509 -1.921 RESID 31 (A): H 7.781 7.781 7.283 0.498 RESID 32 (F): N 113.862 113.862 116.932 -3.070 RESID 32 (F): C 174.661 174.661 174.550 0.111 RESID 32 (F): CA 57.609 57.609 56.059 1.550 RESID 32 (F): CB 36.578 36.578 38.158 -1.580 RESID 32 (F): H 7.179 7.179 8.119 -0.940 RESID 33 (S): N 114.864 114.864 117.190 -2.326 RESID 33 (S): C 173.330 173.330 174.512 -1.182 RESID 33 (S): CA 56.575 56.575 56.108 0.467 RESID 33 (S): CB 62.710 62.710 64.255 -1.545 RESID 33 (S): H 7.105 7.105 7.545 -0.440 RESID 34 (P): C 178.587 178.587 178.012 0.575 RESID 34 (P): CA 65.758 65.758 65.155 0.603 RESID 34 (P): CB 30.853 30.853 31.689 -0.835 RESID 35 (E): N 116.240 116.240 117.699 -1.459 RESID 35 (E): C 177.344 177.344 178.670 -1.326 RESID 35 (E): CA 58.325 58.325 58.758 -0.432 RESID 35 (E): CB 28.896 28.896 28.966 -0.070 RESID 35 (E): H 8.506 8.506 7.837 0.669 RESID 36 (V): N 117.206 117.206 119.898 -2.692 RESID 36 (V): C 176.812 176.812 177.746 -0.934 RESID 36 (V): CA 64.643 64.643 66.108 -1.465 RESID 36 (V): CB 30.708 30.708 31.698 -0.990 RESID 36 (V): H 8.179 8.179 7.962 0.217 RESID 37 (I): N 119.576 119.576 120.446 -0.870 RESID 37 (I): C 175.364 175.364 174.951 0.413 RESID 37 (I): CA 67.294 67.294 67.123 0.171 RESID 37 (I): CB 34.031 34.031 35.554 -1.523 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.062 1.146 RESID 38 (P): CA 64.991 64.991 65.960 -0.969 RESID 38 (P): CB 29.647 29.647 31.589 -1.942 RESID 39 (M): N 116.413 116.413 116.590 -0.177 RESID 39 (M): C 177.328 177.328 178.339 -1.011 RESID 39 (M): CA 57.774 57.774 57.526 0.248 RESID 39 (M): CB 31.107 31.107 31.673 -0.566 RESID 39 (M): H 7.024 7.024 7.529 -0.505 RESID 40 (F): N 120.989 120.989 120.992 -0.003 RESID 40 (F): C 178.739 178.739 177.079 1.660 RESID 40 (F): CA 61.458 61.458 61.649 -0.191 RESID 40 (F): CB 37.571 37.571 38.760 -1.189 RESID 40 (F): H 8.736 8.736 8.951 -0.215 RESID 41 (S): N 114.834 114.834 115.554 -0.720 RESID 41 (S): C 175.784 175.784 176.262 -0.478 RESID 41 (S): CA 61.979 61.979 61.292 0.687 RESID 41 (S): H 8.329 8.329 8.094 0.235 RESID 42 (A): N 122.458 122.458 124.118 -1.660 RESID 42 (A): C 180.324 180.324 180.082 0.242 RESID 42 (A): CA 54.372 54.372 54.559 -0.187 RESID 42 (A): CB 17.418 17.418 18.802 -1.384 RESID 42 (A): H 7.710 7.710 7.508 0.202 RESID 44 (S): N 109.668 109.668 110.490 -0.822 RESID 44 (S): C 174.789 174.789 173.453 1.336 RESID 44 (S): CA 57.032 57.032 57.835 -0.803 RESID 44 (S): CB 62.801 62.801 62.949 -0.148 RESID 44 (S): H 7.079 7.079 7.333 -0.254 RESID 45 (E): N 125.622 125.622 122.042 3.580 RESID 45 (E): C 178.227 178.227 177.056 1.171 RESID 45 (E): CA 57.752 57.752 57.865 -0.113 RESID 45 (E): CB 28.288 28.288 29.887 -1.599 RESID 45 (E): H 7.015 7.015 6.987 0.028 RESID 46 (G): N 115.828 115.828 111.810 4.018 RESID 46 (G): C 174.318 174.318 174.042 0.276 RESID 46 (G): CA 45.438 45.438 45.009 0.429 RESID 46 (G): H 9.212 9.212 8.461 0.751 RESID 47 (A): N 120.284 120.284 124.596 -4.312 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.989 0.710 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.814 -6.365 RESID 48 (T): C 174.625 174.625 174.514 0.111 RESID 48 (T): CA 59.499 59.499 59.645 -0.146 RESID 48 (T): CB 68.913 68.913 68.656 0.258 RESID 48 (T): H 8.718 8.718 8.058 0.660 RESID 49 (P): C 176.943 176.943 178.484 -1.541 RESID 49 (P): CA 66.751 66.751 66.243 0.508 RESID 49 (P): CB 29.736 29.736 31.565 -1.829 RESID 50 (Q): N 116.424 116.424 117.359 -0.935 RESID 50 (Q): C 178.919 178.919 177.789 1.130 RESID 50 (Q): CA 59.693 59.693 59.018 0.675 RESID 50 (Q): CB 28.084 28.084 28.041 0.042 RESID 50 (Q): H 8.342 8.342 8.221 0.121 RESID 51 (D): N 120.826 120.826 120.564 0.262 RESID 51 (D): C 178.224 178.224 179.059 -0.835 RESID 51 (D): CA 57.228 57.228 57.273 -0.045 RESID 51 (D): CB 40.617 40.617 40.412 0.205 RESID 51 (D): H 7.919 7.919 7.632 0.287 RESID 52 (L): N 120.317 120.317 119.728 0.589 RESID 52 (L): C 178.982 178.982 178.846 0.136 RESID 52 (L): CA 57.690 57.690 58.095 -0.405 RESID 52 (L): CB 39.442 39.442 41.691 -2.249 RESID 52 (L): H 8.039 8.039 8.299 -0.260 RESID 53 (N): N 118.163 118.163 117.410 0.753 RESID 53 (N): C 178.149 178.149 177.436 0.713 RESID 53 (N): CA 56.040 56.040 56.620 -0.580 RESID 53 (N): CB 36.716 36.716 38.911 -2.195 RESID 53 (N): H 8.595 8.595 8.392 0.203 RESID 54 (T): N 120.183 120.183 118.067 2.116 RESID 54 (T): C 177.093 177.093 176.550 0.543 RESID 54 (T): CA 66.747 66.747 66.859 -0.112 RESID 54 (T): CB 67.605 67.605 68.634 -1.029 RESID 54 (T): H 8.362 8.362 8.062 0.300 RESID 55 (M): N 120.374 120.374 119.299 1.075 RESID 55 (M): C 179.477 179.477 178.864 0.613 RESID 55 (M): CA 59.922 59.922 58.051 1.871 RESID 55 (M): CB 32.091 32.091 31.771 0.320 RESID 55 (M): H 7.905 7.905 7.888 0.017 RESID 56 (L): N 121.034 121.034 119.866 1.168 RESID 56 (L): C 178.977 178.977 179.608 -0.631 RESID 56 (L): CA 57.690 57.690 57.454 0.236 RESID 56 (L): CB 40.223 40.223 41.437 -1.214 RESID 56 (L): H 8.525 8.525 8.040 0.485 RESID 57 (N): N 116.447 116.447 117.747 -1.300 RESID 57 (N): C 177.102 177.102 177.879 -0.777 RESID 57 (N): CA 54.773 54.773 55.956 -1.183 RESID 57 (N): CB 37.490 37.490 38.354 -0.864 RESID 57 (N): H 8.375 8.375 8.603 -0.228 RESID 58 (T): N 111.724 111.724 115.370 -3.646 RESID 58 (T): C 174.958 174.958 175.760 -0.802 RESID 58 (T): CA 63.653 63.653 65.797 -2.144 RESID 58 (T): CB 68.986 68.986 69.303 -0.317 RESID 58 (T): H 7.483 7.483 7.774 -0.291 RESID 59 (V): N 120.153 120.153 115.292 4.861 RESID 59 (V): C 175.994 175.994 176.534 -0.540 RESID 59 (V): CA 62.564 62.564 60.472 2.092 RESID 59 (V): CB 30.523 30.523 30.978 -0.455 RESID 59 (V): H 7.307 7.307 7.599 -0.292 RESID 60 (G): N 113.309 113.309 111.016 2.293 RESID 60 (G): C 174.472 174.472 175.203 -0.731 RESID 60 (G): CA 44.892 44.892 47.276 -2.384 RESID 60 (G): H 8.197 8.197 7.483 0.714 RESID 61 (G): N 108.981 108.981 107.927 1.054 RESID 61 (G): C 173.931 173.931 175.325 -1.394 RESID 61 (G): CA 44.938 44.938 45.839 -0.901 RESID 61 (G): H 8.205 8.205 8.248 -0.043 RESID 62 (H): N 119.423 119.423 123.196 -3.773 RESID 62 (H): CA 55.375 55.375 55.569 -0.194 RESID 62 (H): CB 28.338 28.338 27.850 0.488 RESID 62 (H): H 8.249 8.249 7.593 0.656 RESID 63 (Q): N 120.112 120.112 124.310 -4.198 RESID 63 (Q): C 178.619 178.619 176.957 1.662 RESID 63 (Q): CA 60.016 60.016 59.255 0.761 RESID 63 (Q): CB 27.470 27.470 28.617 -1.147 RESID 63 (Q): H 8.312 8.312 7.960 0.352 RESID 64 (A): N 122.070 122.070 123.523 -1.453 RESID 64 (A): C 180.645 180.645 179.063 1.582 RESID 64 (A): CA 54.363 54.363 54.547 -0.184 RESID 64 (A): CB 16.830 16.830 17.946 -1.116 RESID 64 (A): H 8.646 8.646 8.438 0.208 RESID 65 (A): N 122.101 122.101 120.500 1.601 RESID 65 (A): C 179.165 179.165 178.933 0.232 RESID 65 (A): CA 54.323 54.323 54.788 -0.464 RESID 65 (A): CB 17.403 17.403 18.360 -0.957 RESID 65 (A): H 7.938 7.938 7.968 -0.030 RESID 66 (M): N 115.922 115.922 118.976 -3.054 RESID 66 (M): C 179.437 179.437 178.084 1.353 RESID 66 (M): CA 56.210 56.210 59.035 -2.825 RESID 66 (M): CB 29.680 29.680 32.592 -2.912 RESID 66 (M): H 8.328 8.328 8.508 -0.180 RESID 67 (Q): N 120.598 120.598 119.605 0.993 RESID 67 (Q): C 178.374 178.374 178.474 -0.100 RESID 67 (Q): CA 58.420 58.420 59.179 -0.759 RESID 67 (Q): CB 26.882 26.882 28.680 -1.798 RESID 67 (Q): H 8.174 8.174 8.160 0.014 RESID 68 (M): N 119.693 119.693 118.253 1.440 RESID 68 (M): C 179.669 179.669 179.057 0.612 RESID 68 (M): CA 58.406 58.406 57.572 0.834 RESID 68 (M): CB 31.717 31.717 32.053 -0.336 RESID 68 (M): H 7.557 7.557 7.762 -0.205 RESID 69 (L): N 123.248 123.248 120.032 3.216 RESID 69 (L): C 178.454 178.454 178.942 -0.488 RESID 69 (L): CA 58.521 58.521 58.037 0.484 RESID 69 (L): CB 40.712 40.712 41.167 -0.455 RESID 69 (L): H 8.287 8.287 8.500 -0.213 RESID 70 (K): N 119.528 119.528 120.424 -0.896 RESID 70 (K): C 178.891 178.891 178.704 0.187 RESID 70 (K): CA 59.369 59.369 60.358 -0.989 RESID 70 (K): CB 30.800 30.800 32.320 -1.520 RESID 70 (K): H 8.306 8.306 8.400 -0.094 RESID 71 (E): N 119.059 119.059 117.961 1.098 RESID 71 (E): C 179.464 179.464 179.337 0.127 RESID 71 (E): CA 59.103 59.103 59.393 -0.290 RESID 71 (E): CB 28.395 28.395 29.562 -1.167 RESID 71 (E): H 8.163 8.163 7.968 0.195 RESID 72 (T): N 117.976 117.976 117.105 0.871 RESID 72 (T): C 175.916 175.916 176.296 -0.380 RESID 72 (T): CA 66.907 66.907 66.999 -0.092 RESID 72 (T): CB 68.163 68.163 68.479 -0.316 RESID 72 (T): H 7.794 7.794 7.757 0.037 RESID 73 (I): N 122.293 122.293 121.525 0.768 RESID 73 (I): C 176.844 176.844 177.479 -0.635 RESID 73 (I): CA 65.347 65.347 64.976 0.371 RESID 73 (I): CB 37.020 37.020 37.921 -0.901 RESID 73 (I): H 8.260 8.260 8.536 -0.276 RESID 74 (N): N 116.956 116.956 117.733 -0.777 RESID 74 (N): C 178.642 178.642 177.536 1.106 RESID 74 (N): CA 55.588 55.588 56.526 -0.938 RESID 74 (N): CB 37.023 37.023 38.435 -1.412 RESID 74 (N): H 8.165 8.165 8.512 -0.347 RESID 75 (E): N 122.128 122.128 120.133 1.995 RESID 75 (E): C 179.549 179.549 178.917 0.632 RESID 75 (E): CA 58.896 58.896 59.222 -0.326 RESID 75 (E): CB 28.408 28.408 29.316 -0.908 RESID 75 (E): H 7.915 7.915 7.868 0.047 RESID 76 (E): N 120.857 120.857 119.277 1.580 RESID 76 (E): C 179.419 179.419 178.552 0.867 RESID 76 (E): CA 57.647 57.647 58.382 -0.735 RESID 76 (E): CB 26.078 26.078 28.413 -2.335 RESID 76 (E): H 8.090 8.090 8.127 -0.037 RESID 77 (A): N 124.318 124.318 121.292 3.026 RESID 77 (A): C 178.886 178.886 179.571 -0.685 RESID 77 (A): CA 54.437 54.437 54.861 -0.424 RESID 77 (A): CB 16.640 16.640 17.976 -1.336 RESID 77 (A): H 8.246 8.246 7.935 0.311 RESID 78 (A): N 119.667 119.667 120.462 -0.795 RESID 78 (A): C 181.374 181.374 179.223 2.151 RESID 78 (A): CA 54.261 54.261 55.039 -0.778 RESID 78 (A): CB 16.777 16.777 18.201 -1.424 RESID 78 (A): H 7.439 7.439 7.685 -0.246 RESID 79 (E): N 121.472 121.472 119.722 1.750 RESID 79 (E): C 178.435 178.435 178.301 0.134 RESID 79 (E): CA 58.099 58.099 58.842 -0.743 RESID 79 (E): CB 28.086 28.086 29.790 -1.704 RESID 79 (E): H 7.696 7.696 7.594 0.102 RESID 80 (W): N 121.572 121.572 121.936 -0.364 RESID 80 (W): C 179.617 179.617 178.123 1.494 RESID 80 (W): CA 61.361 61.361 60.603 0.758 RESID 80 (W): CB 28.839 28.839 29.628 -0.789 RESID 80 (W): H 8.413 8.413 8.690 -0.277 RESID 81 (D): N 120.002 120.002 118.907 1.095 RESID 81 (D): C 178.558 178.558 178.427 0.131 RESID 81 (D): CA 57.136 57.136 56.925 0.211 RESID 81 (D): CB 38.951 38.951 40.432 -1.481 RESID 81 (D): H 8.161 8.161 8.121 0.040 RESID 82 (R): N 121.010 121.010 118.497 2.513 RESID 82 (R): C 178.218 178.218 178.525 -0.307 RESID 82 (R): CA 58.773 58.773 58.605 0.168 RESID 82 (R): CB 29.605 29.605 30.276 -0.670 RESID 82 (R): H 7.766 7.766 7.401 0.365 RESID 83 (L): N 117.107 117.107 117.348 -0.241 RESID 83 (L): C 176.303 176.303 176.779 -0.476 RESID 83 (L): CA 54.728 54.728 56.448 -1.720 RESID 83 (L): CB 41.570 41.570 42.468 -0.897 RESID 83 (L): H 7.525 7.525 7.743 -0.218 RESID 84 (H): N 117.358 117.358 115.447 1.911 RESID 84 (H): CA 52.667 52.667 52.700 -0.033 RESID 84 (H): CB 26.492 26.492 28.698 -2.205 RESID 84 (H): H 7.603 7.603 7.861 -0.258 RESID 85 (P): C 177.121 177.121 176.645 0.476 RESID 85 (P): CA 62.693 62.693 62.500 0.193 RESID 85 (P): CB 30.970 30.970 32.298 -1.328 RESID 86 (V): N 121.059 121.059 123.260 -2.201 RESID 86 (V): C 176.303 176.303 175.527 0.776 RESID 86 (V): CA 61.702 61.702 63.198 -1.496 RESID 86 (V): CB 31.957 31.957 32.292 -0.335 RESID 86 (V): H 8.126 8.126 8.285 -0.159 RESID 87 (H): N 125.415 125.415 125.734 -0.319 RESID 87 (H): CA 55.425 55.425 55.139 0.286 RESID 87 (H): CB 29.192 29.192 30.625 -1.433 RESID 87 (H): H 8.746 8.746 8.532 0.214 RESID 88 (A): N 127.648 127.648 128.422 -0.774 RESID 88 (A): C 177.480 177.480 177.878 -0.398 RESID 88 (A): CA 51.855 51.855 52.568 -0.713 RESID 88 (A): CB 18.400 18.400 19.503 -1.103 RESID 88 (A): H 8.377 8.377 8.480 -0.103 RESID 89 (G): N 109.302 109.302 108.677 0.625 RESID 89 (G): C 171.236 171.236 173.004 -1.768 RESID 89 (G): CA 43.948 43.948 44.298 -0.350 RESID 89 (G): H 7.929 7.929 8.155 -0.226 RESID 90 (P): C 176.953 176.953 175.984 0.969 RESID 90 (P): CA 62.511 62.511 62.419 0.092 RESID 90 (P): CB 31.228 31.228 32.308 -1.080 RESID 91 (I): N 122.181 122.181 122.090 0.091 RESID 91 (I): C 175.776 175.776 176.109 -0.333 RESID 91 (I): CA 59.711 59.711 59.751 -0.040 RESID 91 (I): CB 37.679 37.679 37.875 -0.196 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.557 0.189 RESID 92 (A): C 175.049 175.049 176.950 -1.901 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.174 0.991 RESID 93 (P): CA 63.580 63.580 64.476 -0.896 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.673 8.602 RESID 94 (G): C 174.269 174.269 173.956 0.313 RESID 94 (G): CA 44.895 44.895 44.952 -0.057 RESID 94 (G): H 8.610 8.610 8.143 0.467 RESID 95 (Q): N 120.052 120.052 118.509 1.543 RESID 95 (Q): C 175.195 175.195 175.150 0.045 RESID 95 (Q): CA 54.175 54.175 54.179 -0.004 RESID 95 (Q): CB 28.925 28.925 31.208 -2.283 RESID 95 (Q): H 7.785 7.785 7.892 -0.107 RESID 96 (M): N 121.572 121.572 120.404 1.168 RESID 96 (M): C 176.072 176.072 175.407 0.665 RESID 96 (M): CA 54.297 54.297 53.995 0.303 RESID 96 (M): CB 33.491 33.491 34.895 -1.404 RESID 96 (M): H 8.414 8.414 8.389 0.025 RESID 97 (R): N 123.907 123.907 125.772 -1.865 RESID 97 (R): C 174.875 174.875 175.610 -0.735 RESID 97 (R): CA 54.851 54.851 56.343 -1.492 RESID 97 (R): CB 29.102 29.102 30.695 -1.593 RESID 97 (R): H 8.664 8.664 8.471 0.193 RESID 98 (E): N 123.482 123.482 123.881 -0.399 RESID 98 (E): C 174.698 174.698 175.795 -1.097 RESID 98 (E): CA 53.830 53.830 55.241 -1.411 RESID 98 (E): CB 28.870 28.870 29.802 -0.932 RESID 98 (E): H 8.642 8.642 8.837 -0.195 RESID 99 (P): C 177.311 177.311 176.106 1.205 RESID 99 (P): CA 62.255 62.255 61.982 0.273 RESID 100 (R): N 122.208 122.208 121.411 0.797 RESID 100 (R): C 178.541 178.541 178.291 0.250 RESID 100 (R): CA 52.801 52.801 54.914 -2.113 RESID 100 (R): CB 29.642 29.642 32.656 -3.014 RESID 100 (R): H 9.697 9.697 8.569 1.128 RESID 101 (G): N 117.170 117.170 108.730 8.440 RESID 101 (G): C 176.082 176.082 176.046 0.036 RESID 101 (G): CA 48.020 48.020 47.516 0.504 RESID 101 (G): H 11.573 11.573 9.275 2.298 RESID 102 (S): N 115.094 115.094 115.591 -0.497 RESID 102 (S): C 176.937 176.937 175.910 1.027 RESID 102 (S): CA 60.434 60.434 61.267 -0.833 RESID 102 (S): CB 61.273 61.273 62.203 -0.930 RESID 102 (S): H 9.196 9.196 8.419 0.777 RESID 103 (D): N 123.328 123.328 123.741 -0.413 RESID 103 (D): C 179.792 179.792 178.107 1.685 RESID 103 (D): CA 56.436 56.436 57.101 -0.665 RESID 103 (D): CB 40.620 40.620 40.384 0.236 RESID 103 (D): H 7.310 7.310 7.341 -0.031 RESID 104 (I): N 126.102 126.102 119.014 7.088 RESID 104 (I): C 172.720 172.720 176.510 -3.790 RESID 104 (I): CA 65.307 65.307 64.001 1.306 RESID 104 (I): CB 35.733 35.733 37.430 -1.697 RESID 104 (I): H 7.372 7.372 7.442 -0.070 RESID 105 (A): N 112.554 112.554 118.245 -5.691 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.625 -1.525 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.544 -0.640 RESID 106 (G): N 102.538 102.538 106.751 -4.213 RESID 106 (G): C 173.806 173.806 175.460 -1.654 RESID 106 (G): CA 44.927 44.927 45.834 -0.907 RESID 106 (G): H 6.898 6.898 7.341 -0.443 RESID 107 (T): N 113.544 113.544 115.412 -1.868 RESID 107 (T): C 177.016 177.016 175.824 1.192 RESID 107 (T): CA 63.516 63.516 65.193 -1.677 RESID 107 (T): CB 68.163 68.163 68.883 -0.720 RESID 107 (T): H 8.163 8.163 7.836 0.327 RESID 108 (T): N 106.573 106.573 111.857 -5.284 RESID 108 (T): C 173.268 173.268 174.096 -0.828 RESID 108 (T): CA 60.605 60.605 61.590 -0.985 RESID 108 (T): CB 68.841 68.841 69.846 -1.005 RESID 108 (T): H 7.075 7.075 7.625 -0.550 RESID 109 (S): N 112.536 112.536 117.148 -4.612 RESID 109 (S): C 174.094 174.094 173.494 0.600 RESID 109 (S): CA 53.701 53.701 56.766 -3.065 RESID 109 (S): CB 65.895 65.895 65.083 0.812 RESID 109 (S): H 7.060 7.060 7.799 -0.739 RESID 110 (T): N 113.004 113.004 114.752 -1.748 RESID 110 (T): C 175.876 175.876 175.524 0.352 RESID 110 (T): CA 59.162 59.162 60.571 -1.409 RESID 110 (T): CB 70.769 70.769 70.185 0.584 RESID 110 (T): H 8.787 8.787 8.421 0.366 RESID 111 (L): N 122.967 122.967 123.068 -0.101 RESID 111 (L): C 178.174 178.174 178.164 0.010 RESID 111 (L): CA 56.860 56.860 58.092 -1.232 RESID 111 (L): CB 39.984 39.984 41.192 -1.208 RESID 111 (L): H 8.741 8.741 8.509 0.232 RESID 112 (Q): N 116.024 116.024 116.633 -0.609 RESID 112 (Q): C 179.694 179.694 178.796 0.898 RESID 112 (Q): CA 59.104 59.104 59.130 -0.026 RESID 112 (Q): CB 26.831 26.831 27.721 -0.890 RESID 112 (Q): H 8.081 8.081 8.711 -0.630 RESID 113 (E): N 121.141 121.141 119.689 1.452 RESID 113 (E): C 177.759 177.759 179.035 -1.276 RESID 113 (E): CA 58.358 58.358 59.304 -0.946 RESID 113 (E): CB 28.283 28.283 29.055 -0.771 RESID 113 (E): H 7.593 7.593 7.670 -0.077 RESID 114 (Q): N 118.198 118.198 119.374 -1.176 RESID 114 (Q): C 178.242 178.242 178.649 -0.407 RESID 114 (Q): CA 59.583 59.583 59.454 0.129 RESID 114 (Q): CB 26.944 26.944 28.954 -2.010 RESID 114 (Q): H 7.933 7.933 8.168 -0.235 RESID 115 (I): N 118.448 118.448 120.039 -1.591 RESID 115 (I): C 179.560 179.560 178.166 1.394 RESID 115 (I): CA 65.155 65.155 64.962 0.193 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.650 -0.082 RESID 116 (G): N 111.302 111.302 108.227 3.075 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.820 -0.049 RESID 116 (G): H 8.091 8.091 8.122 -0.031 RESID 117 (W): N 121.876 121.876 121.141 0.735 RESID 117 (W): C 178.942 178.942 178.201 0.741 RESID 117 (W): CA 61.621 61.621 58.834 2.787 RESID 117 (W): CB 26.857 26.857 29.491 -2.634 RESID 117 (W): H 8.199 8.199 7.832 0.367 RESID 118 (M): N 116.528 116.528 117.744 -1.216 RESID 118 (M): C 177.384 177.384 177.524 -0.140 RESID 118 (M): CA 59.275 59.275 57.879 1.396 RESID 118 (M): CB 33.959 33.959 32.571 1.389 RESID 118 (M): H 8.442 8.442 8.286 0.156 RESID 119 (T): N 105.036 105.036 111.781 -6.745 RESID 119 (T): C 173.698 173.698 174.371 -0.673 RESID 119 (T): CA 60.667 60.667 61.725 -1.058 RESID 119 (T): CB 69.513 69.513 69.457 0.056 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 121.379 2.449 RESID 120 (H): CA 56.865 56.865 56.962 -0.097 RESID 120 (H): CB 28.064 28.064 31.100 -3.036 RESID 120 (H): H 7.160 7.160 7.703 -0.543 RESID 121 (N): N 119.862 119.862 120.511 -0.649 RESID 121 (N): C 172.676 172.676 173.921 -1.245 RESID 121 (N): CA 48.832 48.832 51.403 -2.571 RESID 121 (N): CB 39.097 39.097 38.635 0.462 RESID 121 (N): H 7.310 7.310 7.799 -0.489 RESID 123 (P): C 177.534 177.534 176.320 1.214 RESID 123 (P): CA 63.741 63.741 63.241 0.500 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.237 0.688 RESID 124 (I): C 176.283 176.283 174.728 1.555 RESID 124 (I): CA 58.730 58.730 58.171 0.559 RESID 124 (I): CB 37.233 37.233 38.374 -1.141 RESID 124 (I): H 8.174 8.174 8.564 -0.390 RESID 125 (P): C 176.868 176.868 177.471 -0.603 RESID 125 (P): CA 62.385 62.385 61.970 0.415 RESID 125 (P): CB 27.782 27.782 29.806 -2.024 RESID 126 (V): N 116.272 116.272 118.995 -2.723 RESID 126 (V): C 176.584 176.584 177.104 -0.520 RESID 126 (V): CA 65.369 65.369 65.910 -0.541 RESID 126 (V): CB 29.835 29.835 30.808 -0.973 RESID 126 (V): H 8.968 8.968 8.138 0.830 RESID 127 (G): N 106.453 106.453 108.291 -1.838 RESID 127 (G): C 174.703 174.703 175.606 -0.903 RESID 127 (G): CA 46.759 46.759 47.310 -0.551 RESID 127 (G): H 7.649 7.649 8.188 -0.539 RESID 128 (E): N 121.659 121.659 121.883 -0.224 RESID 128 (E): C 179.564 179.564 178.794 0.770 RESID 128 (E): CA 57.803 57.803 59.183 -1.380 RESID 128 (E): CB 28.427 28.427 29.407 -0.980 RESID 128 (E): H 7.491 7.491 7.465 0.026 RESID 129 (I): N 121.519 121.519 119.942 1.577 RESID 129 (I): C 176.160 176.160 177.524 -1.364 RESID 129 (I): CA 64.796 64.796 63.303 1.493 RESID 129 (I): CB 37.048 37.048 36.453 0.595 RESID 129 (I): H 7.994 7.994 8.045 -0.051 RESID 130 (Y): N 117.160 117.160 120.082 -2.922 RESID 130 (Y): C 178.253 178.253 177.346 0.907 RESID 130 (Y): CA 55.169 55.169 60.257 -5.088 RESID 130 (Y): CB 35.832 35.832 37.783 -1.951 RESID 130 (Y): H 7.161 7.161 7.699 -0.538 RESID 131 (K): N 116.788 116.788 119.276 -2.488 RESID 131 (K): C 177.725 177.725 178.900 -1.175 RESID 131 (K): CA 59.987 59.987 59.745 0.242 RESID 131 (K): CB 31.065 31.065 32.141 -1.076 RESID 131 (K): H 7.892 7.892 7.787 0.105 RESID 132 (R): N 118.026 118.026 118.788 -0.762 RESID 132 (R): C 179.174 179.174 178.981 0.193 RESID 132 (R): CA 59.443 59.443 59.315 0.128 RESID 132 (R): CB 28.352 28.352 29.643 -1.291 RESID 132 (R): H 7.443 7.443 7.841 -0.398 RESID 133 (W): N 122.221 122.221 119.552 2.669 RESID 133 (W): C 178.412 178.412 178.945 -0.533 RESID 133 (W): CA 57.964 57.964 58.978 -1.014 RESID 133 (W): CB 28.473 28.473 28.292 0.181 RESID 133 (W): H 7.838 7.838 7.590 0.248 RESID 134 (I): N 119.651 119.651 120.018 -0.367 RESID 134 (I): C 178.206 178.206 178.279 -0.073 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.474 -0.575 RESID 134 (I): H 8.356 8.356 7.921 0.435 RESID 135 (I): N 121.563 121.563 120.222 1.341 RESID 135 (I): C 178.458 178.458 178.071 0.387 RESID 135 (I): CA 65.746 65.746 65.542 0.204 RESID 135 (I): CB 36.587 36.587 37.655 -1.068 RESID 135 (I): H 8.721 8.721 8.111 0.610 RESID 136 (L): N 122.910 122.910 120.271 2.639 RESID 136 (L): C 180.667 180.667 179.266 1.401 RESID 136 (L): CA 58.362 58.362 58.776 -0.414 RESID 136 (L): CB 40.278 40.278 41.135 -0.857 RESID 136 (L): H 8.195 8.195 8.262 -0.067 RESID 137 (G): N 108.300 108.300 107.316 0.984 RESID 137 (G): C 175.559 175.559 176.285 -0.726 RESID 137 (G): CA 47.114 47.114 47.100 0.014 RESID 137 (G): H 8.104 8.104 8.085 0.019 RESID 138 (L): N 123.101 123.101 123.381 -0.280 RESID 138 (L): C 178.850 178.850 178.464 0.386 RESID 138 (L): CA 57.568 57.568 57.039 0.529 RESID 138 (L): CB 40.986 40.986 40.953 0.033 RESID 138 (L): H 9.333 9.333 8.285 1.048 RESID 139 (N): N 117.852 117.852 117.979 -0.127 RESID 139 (N): C 177.742 177.742 177.641 0.101 RESID 139 (N): CA 56.533 56.533 56.456 0.077 RESID 139 (N): CB 38.540 38.540 38.190 0.350 RESID 139 (N): H 8.600 8.600 8.330 0.270 RESID 140 (K): N 119.693 119.693 120.557 -0.864 RESID 140 (K): C 178.941 178.941 179.111 -0.170 RESID 140 (K): CA 59.532 59.532 59.394 0.138 RESID 140 (K): CB 31.590 31.590 32.374 -0.784 RESID 140 (K): H 7.498 7.498 7.544 -0.046 RESID 141 (I): N 120.496 120.496 119.711 0.785 RESID 141 (I): C 178.242 178.242 177.868 0.374 RESID 141 (I): CA 64.715 64.715 65.349 -0.634 RESID 141 (I): CB 37.361 37.361 38.136 -0.775 RESID 141 (I): H 7.830 7.830 7.904 -0.074 RESID 142 (V): N 118.907 118.907 119.320 -0.413 RESID 142 (V): C 178.837 178.837 177.669 1.168 RESID 142 (V): CA 65.073 65.073 65.761 -0.688 RESID 142 (V): CB 30.815 30.815 31.321 -0.506 RESID 142 (V): H 8.405 8.405 8.326 0.079 RESID 143 (R): N 118.053 118.053 119.688 -1.635 RESID 143 (R): C 177.905 177.905 177.685 0.220 RESID 143 (R): CA 57.985 57.985 58.503 -0.518 RESID 143 (R): CB 29.022 29.022 29.774 -0.752 RESID 143 (R): H 7.497 7.497 8.181 -0.684 RESID 144 (M): N 117.938 117.938 117.303 0.635 RESID 144 (M): C 177.038 177.038 176.804 0.234 RESID 144 (M): CA 57.002 57.002 56.928 0.074 RESID 144 (M): CB 31.937 31.937 32.615 -0.678 RESID 144 (M): H 7.794 7.794 7.657 0.137 RESID 145 (Y): N 117.996 117.996 114.055 3.941 RESID 145 (Y): C 175.823 175.823 176.307 -0.484 RESID 145 (Y): CA 58.392 58.392 58.190 0.202 RESID 145 (Y): CB 38.055 38.055 38.529 -0.474 RESID 145 (Y): H 7.957 7.957 7.860 0.097 RESID 146 (S): N 117.703 117.703 114.227 3.476 RESID 146 (S): CA 55.843 55.843 55.739 0.104 RESID 146 (S): CB 62.819 62.819 64.165 -1.346 RESID 146 (S): H 7.816 7.816 7.924 -0.108 RESID 147 (P): C 177.307 177.307 176.885 0.422 RESID 147 (P): CA 62.982 62.982 62.328 0.654 RESID 147 (P): CB 31.105 31.105 32.122 -1.017 RESID 148 (T): N 114.189 114.189 112.957 1.232 RESID 148 (T): C 174.384 174.384 173.990 0.394 RESID 148 (T): CA 61.754 61.754 63.158 -1.404 RESID 148 (T): CB 69.126 69.126 68.955 0.171 RESID 148 (T): H 8.243 8.243 8.286 -0.043 RESID 149 (S): N 118.039 118.039 120.411 -2.372 RESID 149 (S): C 176.049 176.049 174.474 1.575 RESID 149 (S): CA 57.084 57.084 57.191 -0.107 RESID 149 (S): CB 63.773 63.773 66.404 -2.631 RESID 149 (S): H 8.209 8.209 8.109 0.100 RESID 150 (I): N 123.218 123.218 123.413 -0.195 RESID 150 (I): C 175.838 175.838 176.317 -0.479 RESID 150 (I): CA 61.409 61.409 61.416 -0.007 RESID 150 (I): CB 37.304 37.304 38.000 -0.696 RESID 150 (I): H 8.462 8.462 8.663 -0.201 RESID 151 (L): N 120.025 120.025 120.412 -0.387 RESID 151 (L): C 177.716 177.716 177.427 0.289 RESID 151 (L): CA 56.064 56.064 56.840 -0.776 RESID 151 (L): CB 40.557 40.557 41.787 -1.230 RESID 151 (L): H 7.571 7.571 7.982 -0.411 RESID 152 (D): N 116.908 116.908 116.783 0.125 RESID 152 (D): C 175.895 175.895 175.604 0.291 RESID 152 (D): CA 53.746 53.746 53.661 0.085 RESID 152 (D): CB 41.286 41.286 41.148 0.138 RESID 152 (D): H 7.630 7.630 8.333 -0.703 RESID 153 (I): N 122.319 122.319 123.252 -0.933 RESID 153 (I): C 173.853 173.853 174.724 -0.871 RESID 153 (I): CA 59.638 59.638 61.156 -1.518 RESID 153 (I): CB 34.747 34.747 36.615 -1.868 RESID 153 (I): H 7.403 7.403 7.357 0.046 RESID 154 (R): N 124.387 124.387 126.624 -2.237 RESID 154 (R): C 175.827 175.827 175.122 0.705 RESID 154 (R): CA 53.765 53.765 53.784 -0.019 RESID 154 (R): CB 31.680 31.680 32.678 -0.998 RESID 154 (R): H 8.139 8.139 7.842 0.297 RESID 155 (Q): N 127.249 127.249 125.553 1.696 RESID 155 (Q): C 177.138 177.138 176.276 0.862 RESID 155 (Q): CA 55.402 55.402 56.205 -0.803 RESID 155 (Q): CB 26.369 26.369 29.051 -2.682 RESID 155 (Q): H 7.672 7.672 7.697 -0.025 RESID 156 (G): N 116.938 116.938 113.586 3.352 RESID 156 (G): C 173.487 173.487 174.876 -1.389 RESID 156 (G): CA 44.636 44.636 43.384 1.252 RESID 156 (G): H 9.758 9.758 8.973 0.785 RESID 157 (P): C 177.032 177.032 176.887 0.145 RESID 157 (P): CA 65.230 65.230 64.661 0.569 RESID 157 (P): CB 29.734 29.734 31.937 -2.203 RESID 158 (K): N 115.461 115.461 115.315 0.146 RESID 158 (K): C 175.647 175.647 175.797 -0.150 RESID 158 (K): CA 53.583 53.583 54.759 -1.176 RESID 158 (K): CB 31.253 31.253 32.338 -1.085 RESID 158 (K): H 8.450 8.450 8.150 0.300 RESID 159 (E): N 126.095 126.095 122.878 3.217 RESID 159 (E): C 174.613 174.613 174.772 -0.159 RESID 159 (E): CA 53.043 53.043 53.572 -0.529 RESID 159 (E): CB 30.960 30.960 30.267 0.693 RESID 159 (E): H 6.953 6.953 7.580 -0.627 RESID 160 (P): C 177.565 177.565 176.975 0.590 RESID 160 (P): CA 62.981 62.981 63.214 -0.233 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.510 3.777 RESID 161 (F): C 176.802 176.802 177.107 -0.305 RESID 161 (F): CA 62.535 62.535 61.775 0.760 RESID 161 (F): CB 38.448 38.448 39.801 -1.353 RESID 161 (F): H 9.394 9.394 9.112 0.282 RESID 162 (R): N 116.012 116.012 117.132 -1.120 RESID 162 (R): C 177.306 177.306 177.326 -0.020 RESID 162 (R): CA 59.309 59.309 59.009 0.300 RESID 162 (R): CB 28.973 28.973 29.017 -0.044 RESID 162 (R): H 8.971 8.971 8.317 0.654 RESID 163 (D): N 119.311 119.311 120.621 -1.310 RESID 163 (D): C 178.200 178.200 177.592 0.608 RESID 163 (D): CA 56.674 56.674 56.665 0.009 RESID 163 (D): CB 39.404 39.404 40.871 -1.468 RESID 163 (D): H 6.904 6.904 7.751 -0.847 RESID 164 (Y): N 124.751 124.751 121.836 2.915 RESID 164 (Y): C 175.827 175.827 177.640 -1.813 RESID 164 (Y): CA 59.022 59.022 60.909 -1.887 RESID 164 (Y): CB 37.334 37.334 38.239 -0.905 RESID 164 (Y): H 7.530 7.530 7.614 -0.084 RESID 165 (V): N 120.451 120.451 118.963 1.488 RESID 165 (V): C 177.809 177.809 177.865 -0.056 RESID 165 (V): CA 65.890 65.890 66.813 -0.923 RESID 165 (V): CB 30.516 30.516 31.047 -0.531 RESID 165 (V): H 8.199 8.199 8.022 0.177 RESID 166 (D): N 117.911 117.911 119.648 -1.737 RESID 166 (D): C 178.810 178.810 178.735 0.075 RESID 166 (D): CA 57.211 57.211 57.371 -0.160 RESID 166 (D): CB 40.419 40.419 40.108 0.311 RESID 166 (D): H 7.436 7.436 7.786 -0.350 RESID 167 (R): N 119.417 119.417 120.349 -0.932 RESID 167 (R): C 178.956 178.956 178.264 0.692 RESID 167 (R): CA 59.500 59.500 58.553 0.947 RESID 167 (R): CB 29.748 29.748 29.641 0.107 RESID 167 (R): H 7.846 7.846 7.975 -0.129 RESID 168 (F): N 124.802 124.802 120.597 4.205 RESID 168 (F): C 177.173 177.173 177.038 0.135 RESID 168 (F): CA 61.738 61.738 62.075 -0.337 RESID 168 (F): CB 38.397 38.397 38.716 -0.319 RESID 168 (F): H 8.937 8.937 8.511 0.426 RESID 169 (Y): N 116.773 116.773 120.213 -3.440 RESID 169 (Y): C 178.933 178.933 177.547 1.386 RESID 169 (Y): CA 62.795 62.795 62.196 0.599 RESID 169 (Y): CB 36.463 36.463 38.524 -2.061 RESID 169 (Y): H 8.588 8.588 8.838 -0.250 RESID 170 (K): N 121.137 121.137 119.564 1.573 RESID 170 (K): C 179.460 179.460 179.024 0.436 RESID 170 (K): CA 59.469 59.469 60.016 -0.547 RESID 170 (K): CB 31.416 31.416 32.317 -0.901 RESID 170 (K): H 8.188 8.188 8.417 -0.229 RESID 171 (T): N 117.164 117.164 116.855 0.309 RESID 171 (T): C 175.757 175.757 176.377 -0.620 RESID 171 (T): CA 65.985 65.985 66.103 -0.117 RESID 171 (T): CB 67.866 67.866 68.817 -0.951 RESID 171 (T): H 7.593 7.593 7.890 -0.297 RESID 172 (L): N 122.652 122.652 121.713 0.939 RESID 172 (L): C 178.272 178.272 178.380 -0.108 RESID 172 (L): CA 57.093 57.093 57.542 -0.449 RESID 172 (L): CB 41.061 41.061 41.729 -0.668 RESID 172 (L): H 7.822 7.822 8.009 -0.187 RESID 173 (R): N 116.836 116.836 119.022 -2.186 RESID 173 (R): C 177.861 177.861 177.924 -0.063 RESID 173 (R): CA 57.454 57.454 57.905 -0.451 RESID 173 (R): CB 28.836 28.836 29.493 -0.657 RESID 173 (R): H 7.868 7.868 7.965 -0.097 RESID 174 (A): N 122.072 122.072 120.137 1.935 RESID 174 (A): C 178.754 178.754 177.278 1.476 RESID 174 (A): CA 53.140 53.140 52.205 0.935 RESID 174 (A): CB 17.696 17.696 18.976 -1.280 RESID 174 (A): H 7.502 7.502 7.366 0.136 RESID 175 (E): N 118.608 118.608 119.295 -0.687 RESID 175 (E): CA 56.862 56.862 55.332 1.530 RESID 175 (E): CB 29.061 29.061 30.678 -1.617 RESID 175 (E): H 7.891 7.891 7.334 0.557 RESID 176 (Q): C 176.010 176.010 174.430 1.580 RESID 176 (Q): CA 55.871 55.871 54.709 1.162 RESID 176 (Q): CB 27.612 27.612 26.845 0.767 RESID 177 (A): N 123.211 123.211 125.426 -2.215 RESID 177 (A): C 177.935 177.935 175.973 1.962 RESID 177 (A): CA 52.492 52.492 51.191 1.301 RESID 177 (A): CB 18.267 18.267 20.971 -2.704 RESID 177 (A): H 7.910 7.910 7.602 0.308 RESID 178 (S): N 114.405 114.405 114.696 -0.291 RESID 178 (S): C 174.829 174.829 176.516 -1.687 RESID 178 (S): CA 57.818 57.818 57.289 0.529 RESID 178 (S): CB 63.324 63.324 64.314 -0.990 RESID 178 (S): H 8.050 8.050 8.301 -0.251 RESID 179 (Q): N 121.601 121.601 122.830 -1.229 RESID 179 (Q): CA 56.477 56.477 58.695 -2.218 RESID 179 (Q): CB 28.612 28.612 28.560 0.052 RESID 179 (Q): H 8.387 8.387 8.828 -0.441 RESID 182 (K): C 177.038 177.038 178.883 -1.845 RESID 183 (N): N 119.440 119.440 119.009 0.431 RESID 183 (N): C 175.535 175.535 177.390 -1.855 RESID 183 (N): CA 53.510 53.510 56.725 -3.215 RESID 183 (N): CB 38.063 38.063 38.256 -0.193 RESID 183 (N): H 8.361 8.361 8.362 -0.001 RESID 184 (A): N 123.874 123.874 122.562 1.312 RESID 184 (A): C 178.395 178.395 179.250 -0.855 RESID 184 (A): CA 53.252 53.252 54.822 -1.570 RESID 184 (A): CB 18.013 18.013 18.343 -0.330 RESID 184 (A): H 8.113 8.113 7.677 0.436 RESID 185 (A): N 122.374 122.374 121.330 1.044 RESID 185 (A): C 179.011 179.011 179.385 -0.374 RESID 185 (A): CA 52.991 52.991 55.401 -2.410 RESID 185 (A): CB 17.509 17.509 18.450 -0.941 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 113.393 1.475 RESID 186 (T): C 175.524 175.524 176.308 -0.784 RESID 186 (T): CA 64.805 64.805 66.989 -2.183 RESID 186 (T): CB 68.599 68.599 68.986 -0.387 RESID 186 (T): H 8.065 8.065 7.993 0.072 RESID 187 (E): N 120.429 120.429 118.170 2.259 RESID 187 (E): C 177.966 177.966 177.555 0.411 RESID 187 (E): CA 59.121 59.121 58.687 0.434 RESID 187 (E): CB 28.388 28.388 29.892 -1.504 RESID 187 (E): H 8.501 8.501 8.222 0.279 RESID 188 (T): N 113.138 113.138 113.050 0.088 RESID 188 (T): C 176.432 176.432 175.642 0.790 RESID 188 (T): CA 64.518 64.518 63.425 1.093 RESID 188 (T): CB 68.412 68.412 70.359 -1.947 RESID 188 (T): H 7.655 7.655 8.064 -0.409 RESID 189 (L): N 123.675 123.675 124.673 -0.998 RESID 189 (L): C 177.464 177.464 179.140 -1.676 RESID 189 (L): CA 57.020 57.020 58.182 -1.162 RESID 189 (L): CB 41.061 41.061 41.207 -0.146 RESID 189 (L): H 7.774 7.774 8.010 -0.236 RESID 190 (L): N 119.986 119.986 120.921 -0.935 RESID 190 (L): C 180.380 180.380 178.065 2.315 RESID 190 (L): CA 57.020 57.020 57.881 -0.861 RESID 190 (L): CB 40.622 40.622 41.204 -0.582 RESID 190 (L): H 7.555 7.555 7.748 -0.193 RESID 191 (V): N 117.204 117.204 115.550 1.654 RESID 191 (V): C 177.419 177.419 178.735 -1.316 RESID 191 (V): CA 65.633 65.633 65.971 -0.338 RESID 191 (V): CB 30.956 30.956 31.741 -0.785 RESID 191 (V): H 7.362 7.362 7.463 -0.101 RESID 192 (Q): N 117.410 117.410 119.683 -2.273 RESID 192 (Q): C 177.688 177.688 177.152 0.536 RESID 192 (Q): CA 58.390 58.390 59.059 -0.670 RESID 192 (Q): CB 27.993 27.993 28.948 -0.955 RESID 192 (Q): H 7.833 7.833 8.457 -0.624 RESID 193 (N): N 115.828 115.828 115.190 0.638 RESID 193 (N): C 174.885 174.885 173.989 0.896 RESID 193 (N): CA 52.412 52.412 53.001 -0.589 RESID 193 (N): CB 37.762 37.762 39.364 -1.602 RESID 193 (N): H 7.754 7.754 8.417 -0.663 RESID 194 (A): N 124.973 124.973 122.742 2.231 RESID 194 (A): C 175.707 175.707 176.137 -0.430 RESID 194 (A): CA 51.299 51.299 52.009 -0.710 RESID 194 (A): CB 17.899 17.899 19.663 -1.764 RESID 194 (A): H 7.223 7.223 7.554 -0.331 RESID 195 (N): N 119.681 119.681 117.775 1.906 RESID 195 (N): C 172.979 172.979 175.302 -2.323 RESID 195 (N): CA 50.977 50.977 51.739 -0.762 RESID 195 (N): CB 34.826 34.826 37.270 -2.444 RESID 195 (N): H 8.998 8.998 8.266 0.732 RESID 196 (P): C 178.957 178.957 178.128 0.829 RESID 196 (P): CA 66.313 66.313 66.262 0.051 RESID 196 (P): CB 31.188 31.188 31.777 -0.589 RESID 197 (D): N 115.972 115.972 116.910 -0.938 RESID 197 (D): C 179.114 179.114 178.628 0.486 RESID 197 (D): CA 56.882 56.882 56.577 0.305 RESID 197 (D): CB 40.323 40.323 40.363 -0.040 RESID 197 (D): H 7.626 7.626 8.623 -0.997 RESID 198 (C): N 116.920 116.920 119.865 -2.945 RESID 198 (C): C 176.548 176.548 176.091 0.457 RESID 198 (C): CA 63.112 63.112 61.735 1.377 RESID 198 (C): CB 27.065 27.065 28.304 -1.239 RESID 198 (C): H 8.484 8.484 9.144 -0.660 RESID 199 (K): N 122.047 122.047 120.852 1.195 RESID 199 (K): C 178.115 178.115 178.461 -0.346 RESID 199 (K): CA 60.964 60.964 60.083 0.881 RESID 199 (K): CB 31.374 31.374 32.318 -0.944 RESID 199 (K): H 9.403 9.403 8.553 0.850 RESID 200 (T): N 113.368 113.368 112.728 0.640 RESID 200 (T): C 176.421 176.421 176.549 -0.128 RESID 200 (T): CA 66.219 66.219 65.777 0.442 RESID 200 (T): CB 68.305 68.305 68.423 -0.118 RESID 200 (T): H 7.513 7.513 7.709 -0.196 RESID 201 (I): N 122.754 122.754 121.763 0.991 RESID 201 (I): C 178.422 178.422 178.309 0.113 RESID 201 (I): CA 63.967 63.967 63.975 -0.008 RESID 201 (I): CB 37.242 37.242 37.833 -0.591 RESID 201 (I): H 6.717 6.717 7.064 -0.347 RESID 202 (L): N 119.172 119.172 120.378 -1.206 RESID 202 (L): C 180.658 180.658 178.947 1.711 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.434 -0.446 RESID 202 (L): H 8.393 8.393 8.480 -0.087 RESID 203 (K): N 119.364 119.364 118.579 0.785 RESID 203 (K): C 178.347 178.347 177.104 1.243 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.549 -1.845 RESID 203 (K): H 8.407 8.407 8.473 -0.066 RESID 204 (A): N 120.509 120.509 121.310 -0.801 RESID 204 (A): C 178.811 178.811 177.570 1.241 RESID 204 (A): CA 52.929 52.929 51.727 1.202 RESID 204 (A): CB 17.493 17.493 19.330 -1.837 RESID 204 (A): H 7.076 7.076 7.399 -0.323 RESID 205 (L): N 118.566 118.566 120.933 -2.367 RESID 205 (L): C 178.468 178.468 177.601 0.867 RESID 205 (L): CA 55.890 55.890 54.783 1.107 RESID 205 (L): CB 41.396 41.396 43.090 -1.694 RESID 205 (L): H 7.325 7.325 7.197 0.128 RESID 206 (G): N 104.977 104.977 107.974 -2.997 RESID 206 (G): C 171.732 171.732 174.773 -3.041 RESID 206 (G): CA 43.912 43.912 44.475 -0.563 RESID 206 (G): H 7.392 7.392 8.373 -0.981 RESID 207 (P): C 178.103 178.103 177.603 0.500 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.992 2.998 RESID 208 (G): C 174.548 174.548 173.569 0.979 RESID 208 (G): CA 44.911 44.911 44.442 0.469 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 125.446 -1.775 RESID 209 (A): C 177.737 177.737 177.443 0.294 RESID 209 (A): CA 52.003 52.003 52.344 -0.341 RESID 209 (A): CB 18.649 18.649 19.524 -0.875 RESID 209 (A): H 7.060 7.060 7.798 -0.738 RESID 210 (T): N 113.573 113.573 113.733 -0.160 RESID 210 (T): C 175.876 175.876 175.903 -0.027 RESID 210 (T): CA 59.969 59.969 60.977 -1.008 RESID 210 (T): CB 70.921 70.921 70.619 0.302 RESID 210 (T): H 8.509 8.509 7.731 0.778 RESID 211 (L): N 122.818 122.818 124.714 -1.896 RESID 211 (L): C 179.156 179.156 178.584 0.572 RESID 211 (L): CA 57.717 57.717 58.454 -0.737 RESID 211 (L): CB 40.094 40.094 41.724 -1.630 RESID 211 (L): H 8.808 8.808 8.712 0.096 RESID 212 (E): N 117.954 117.954 118.763 -0.809 RESID 212 (E): C 179.562 179.562 178.723 0.839 RESID 212 (E): CA 59.912 59.912 59.846 0.066 RESID 212 (E): CB 28.175 28.175 29.317 -1.142 RESID 212 (E): H 8.486 8.486 8.827 -0.341 RESID 213 (E): N 120.923 120.923 119.283 1.640 RESID 213 (E): C 180.145 180.145 179.138 1.007 RESID 213 (E): CA 59.008 59.008 59.284 -0.276 RESID 213 (E): CB 28.702 28.702 29.609 -0.907 RESID 213 (E): H 7.686 7.686 7.586 0.100 RESID 214 (M): N 120.367 120.367 119.084 1.283 RESID 214 (M): C 177.479 177.479 178.379 -0.900 RESID 214 (M): CA 59.799 59.799 59.769 0.030 RESID 214 (M): CB 32.189 32.189 32.662 -0.473 RESID 214 (M): H 8.438 8.438 8.431 0.007 RESID 215 (M): N 117.265 117.265 119.262 -1.997 RESID 215 (M): C 179.727 179.727 178.130 1.597 RESID 215 (M): CA 58.940 58.940 58.724 0.216 RESID 215 (M): CB 31.807 31.807 32.056 -0.249 RESID 215 (M): H 8.680 8.680 8.421 0.259 RESID 216 (T): N 117.065 117.065 115.058 2.007 RESID 216 (T): C 176.723 176.723 177.056 -0.333 RESID 216 (T): CA 66.075 66.075 66.555 -0.480 RESID 216 (T): CB 68.120 68.120 68.478 -0.358 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.538 -1.254 RESID 217 (A): C 179.598 179.598 178.500 1.098 RESID 217 (A): CA 54.428 54.428 54.517 -0.089 RESID 217 (A): CB 18.026 18.026 18.479 -0.453 RESID 217 (A): H 7.900 7.900 8.117 -0.217 RESID 218 (C): N 111.318 111.318 116.336 -5.018 RESID 218 (C): C 175.569 175.569 173.925 1.644 RESID 218 (C): CA 59.945 59.945 58.456 1.489 RESID 218 (C): CB 27.627 27.627 28.294 -0.667 RESID 218 (C): H 7.318 7.318 7.679 -0.361 RESID 219 (Q): N 122.549 122.549 121.441 1.108 RESID 219 (Q): C 176.515 176.515 176.305 0.210 RESID 219 (Q): CA 57.863 57.863 57.283 0.580 RESID 219 (Q): CB 27.685 27.685 28.941 -1.256 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.919 -3.804 RESID 220 (G): C 174.546 174.546 174.019 0.527 RESID 220 (G): CA 44.931 44.931 45.434 -0.503 RESID 220 (G): H 8.555 8.555 8.699 -0.144 N HA C CA CB H RESID 3 (V): -0.296 ----- -0.372 -1.771 -2.219 -0.192 RESID 4 (Q): 1.155 ----- 1.394 0.418 -0.226 -0.157 RESID 5 (N): 3.763 ----- 0.030 -2.675 -0.972 -0.031 RESID 6 (L): -3.533 ----- 1.343 -0.228 -1.534 -0.446 RESID 7 (Q): -1.607 ----- -0.087 0.346 -0.333 -0.440 RESID 8 (G): 0.772 ----- 0.021 -0.030 ----- 0.475 RESID 9 (Q): 1.012 ----- -0.476 -1.112 -0.519 -0.260 RESID 10 (M): -1.424 ----- -0.629 -0.360 -0.852 -0.189 RESID 11 (V): 3.443 ----- 0.023 0.981 -0.215 0.024 RESID 12 (H): 2.729 ----- ----- 2.719 1.373 0.572 RESID 13 (Q): 2.147 ----- -0.936 -0.518 1.230 -0.307 RESID 14 (A): -1.759 ----- 0.510 -0.530 -1.643 -0.259 RESID 15 (I): 0.597 ----- -0.881 -0.078 -1.283 -0.311 RESID 16 (S): -1.057 ----- 0.252 -1.097 0.177 -0.167 RESID 17 (P): ----- ----- 0.556 -0.447 -0.800 ----- RESID 18 (R): -0.433 ----- 0.639 -0.252 -0.223 -0.765 RESID 19 (T): 1.631 ----- -0.654 -1.120 -0.652 0.291 RESID 20 (L): -1.773 ----- 0.254 -0.497 -1.387 -0.553 RESID 21 (N): -1.298 ----- -0.133 -0.297 -0.517 0.171 RESID 22 (A): -0.896 ----- ----- -0.773 -0.731 -0.254 RESID 23 (W): ----- ----- -2.082 -1.836 -0.659 ----- RESID 24 (V): -1.488 ----- 0.772 1.384 -0.613 0.047 RESID 25 (K): -2.644 ----- 0.010 -0.932 -1.567 0.126 RESID 26 (V): ----- ----- -0.579 -1.120 ----- ----- RESID 27 (V): 1.377 ----- 0.922 -0.838 -0.880 -0.175 RESID 28 (E): 1.230 ----- -0.781 -0.393 -0.445 0.603 RESID 29 (E): -2.354 ----- -0.123 0.040 -0.212 -0.039 RESID 30 (K): -4.111 ----- 0.699 1.096 1.205 0.022 RESID 31 (A): 0.281 ----- -2.706 -1.811 -1.921 0.498 RESID 32 (F): -3.070 ----- 0.111 1.550 -1.580 -0.940 RESID 33 (S): -2.326 ----- -1.182 0.467 -1.545 -0.440 RESID 34 (P): ----- ----- 0.575 0.603 -0.835 ----- RESID 35 (E): -1.459 ----- -1.326 -0.432 -0.070 0.669 RESID 36 (V): -2.692 ----- -0.934 -1.465 -0.990 0.217 RESID 37 (I): -0.870 ----- 0.413 0.171 -1.523 -0.090 RESID 38 (P): ----- ----- 1.146 -0.969 -1.942 ----- RESID 39 (M): -0.177 ----- -1.011 0.248 -0.566 -0.505 RESID 40 (F): -0.003 ----- 1.660 -0.191 -1.189 -0.215 RESID 41 (S): -0.720 ----- -0.478 0.687 ----- 0.235 RESID 42 (A): -1.660 ----- 0.242 -0.187 -1.384 0.202 RESID 44 (S): -0.822 ----- 1.336 -0.803 -0.148 -0.254 RESID 45 (E): 3.580 ----- 1.171 -0.113 -1.599 0.028 RESID 46 (G): 4.018 ----- 0.276 0.429 ----- 0.751 RESID 47 (A): -4.312 ----- 1.205 0.710 -0.044 -0.029 RESID 48 (T): -6.365 ----- 0.111 -0.146 0.258 0.660 RESID 49 (P): ----- ----- -1.541 0.508 -1.829 ----- RESID 50 (Q): -0.935 ----- 1.130 0.675 0.042 0.121 RESID 51 (D): 0.262 ----- -0.835 -0.045 0.205 0.287 RESID 52 (L): 0.589 ----- 0.136 -0.405 -2.249 -0.260 RESID 53 (N): 0.753 ----- 0.713 -0.580 -2.195 0.203 RESID 54 (T): 2.116 ----- 0.543 -0.112 -1.029 0.300 RESID 55 (M): 1.075 ----- 0.613 1.871 0.320 0.017 RESID 56 (L): 1.168 ----- -0.631 0.236 -1.214 0.485 RESID 57 (N): -1.300 ----- -0.777 -1.183 -0.864 -0.228 RESID 58 (T): -3.646 ----- -0.802 -2.144 -0.317 -0.291 RESID 59 (V): 4.861 ----- -0.540 2.092 -0.455 -0.292 RESID 60 (G): 2.293 ----- -0.731 -2.384 ----- 0.714 RESID 61 (G): 1.054 ----- -1.394 -0.901 ----- -0.043 RESID 62 (H): -3.773 ----- ----- -0.194 0.488 0.656 RESID 63 (Q): -4.198 ----- 1.662 0.761 -1.147 0.352 RESID 64 (A): -1.453 ----- 1.582 -0.184 -1.116 0.208 RESID 65 (A): 1.601 ----- 0.232 -0.464 -0.957 -0.030 RESID 66 (M): -3.054 ----- 1.353 -2.825 -2.912 -0.180 RESID 67 (Q): 0.993 ----- -0.100 -0.759 -1.798 0.014 RESID 68 (M): 1.440 ----- 0.612 0.834 -0.336 -0.205 RESID 69 (L): 3.216 ----- -0.488 0.484 -0.455 -0.213 RESID 70 (K): -0.896 ----- 0.187 -0.989 -1.520 -0.094 RESID 71 (E): 1.098 ----- 0.127 -0.290 -1.167 0.195 RESID 72 (T): 0.871 ----- -0.380 -0.092 -0.316 0.037 RESID 73 (I): 0.768 ----- -0.635 0.371 -0.901 -0.276 RESID 74 (N): -0.777 ----- 1.106 -0.938 -1.412 -0.347 RESID 75 (E): 1.995 ----- 0.632 -0.326 -0.908 0.047 RESID 76 (E): 1.580 ----- 0.867 -0.735 -2.335 -0.037 RESID 77 (A): 3.026 ----- -0.685 -0.424 -1.336 0.311 RESID 78 (A): -0.795 ----- 2.151 -0.778 -1.424 -0.246 RESID 79 (E): 1.750 ----- 0.134 -0.743 -1.704 0.102 RESID 80 (W): -0.364 ----- 1.494 0.758 -0.789 -0.277 RESID 81 (D): 1.095 ----- 0.131 0.211 -1.481 0.040 RESID 82 (R): 2.513 ----- -0.307 0.168 -0.670 0.365 RESID 83 (L): -0.241 ----- -0.476 -1.720 -0.897 -0.218 RESID 84 (H): 1.911 ----- ----- -0.033 -2.205 -0.258 RESID 85 (P): ----- ----- 0.476 0.193 -1.328 ----- RESID 86 (V): -2.201 ----- 0.776 -1.496 -0.335 -0.159 RESID 87 (H): -0.319 ----- ----- 0.286 -1.433 0.214 RESID 88 (A): -0.774 ----- -0.398 -0.713 -1.103 -0.103 RESID 89 (G): 0.625 ----- -1.768 -0.350 ----- -0.226 RESID 90 (P): ----- ----- 0.969 0.092 -1.080 ----- RESID 91 (I): 0.091 ----- -0.333 -0.040 -0.196 0.040 RESID 92 (A): 0.189 ----- -1.901 -0.863 -1.450 -0.103 RESID 93 (P): ----- ----- 0.991 -0.896 -1.247 ----- RESID 94 (G): 8.602 ----- 0.313 -0.057 ----- 0.467 RESID 95 (Q): 1.543 ----- 0.045 -0.004 -2.283 -0.107 RESID 96 (M): 1.168 ----- 0.665 0.303 -1.404 0.025 RESID 97 (R): -1.865 ----- -0.735 -1.492 -1.593 0.193 RESID 98 (E): -0.399 ----- -1.097 -1.411 -0.932 -0.195 RESID 99 (P): ----- ----- 1.205 0.273 ----- ----- RESID 100 (R): 0.797 ----- 0.250 -2.113 -3.014 1.128 RESID 101 (G): 8.440 ----- 0.036 0.504 ----- 2.298 RESID 102 (S): -0.497 ----- 1.027 -0.833 -0.930 0.777 RESID 103 (D): -0.413 ----- 1.685 -0.665 0.236 -0.031 RESID 104 (I): 7.088 ----- -3.790 1.306 -1.697 -0.070 RESID 105 (A): -5.691 ----- -0.321 -1.525 -1.546 -0.640 RESID 106 (G): -4.213 ----- -1.654 -0.907 ----- -0.443 RESID 107 (T): -1.868 ----- 1.192 -1.677 -0.720 0.327 RESID 108 (T): -5.284 ----- -0.828 -0.985 -1.005 -0.550 RESID 109 (S): -4.612 ----- 0.600 -3.065 0.812 -0.739 RESID 110 (T): -1.748 ----- 0.352 -1.409 0.584 0.366 RESID 111 (L): -0.101 ----- 0.010 -1.232 -1.208 0.232 RESID 112 (Q): -0.609 ----- 0.898 -0.026 -0.890 -0.630 RESID 113 (E): 1.452 ----- -1.276 -0.946 -0.771 -0.077 RESID 114 (Q): -1.176 ----- -0.407 0.129 -2.010 -0.235 RESID 115 (I): -1.591 ----- 1.394 0.193 -0.456 -0.082 RESID 116 (G): 3.075 ----- 0.454 -0.049 ----- -0.031 RESID 117 (W): 0.735 ----- 0.741 2.787 -2.634 0.367 RESID 118 (M): -1.216 ----- -0.140 1.396 1.389 0.156 RESID 119 (T): -6.745 ----- -0.673 -1.058 0.056 0.021 RESID 120 (H): 2.449 ----- ----- -0.097 -3.036 -0.543 RESID 121 (N): -0.649 ----- -1.245 -2.571 0.462 -0.489 RESID 123 (P): ----- ----- 1.214 0.500 -0.449 ----- RESID 124 (I): 0.688 ----- 1.555 0.559 -1.141 -0.390 RESID 125 (P): ----- ----- -0.603 0.415 -2.024 ----- RESID 126 (V): -2.723 ----- -0.520 -0.541 -0.973 0.830 RESID 127 (G): -1.838 ----- -0.903 -0.551 ----- -0.539 RESID 128 (E): -0.224 ----- 0.770 -1.380 -0.980 0.026 RESID 129 (I): 1.577 ----- -1.364 1.493 0.595 -0.051 RESID 130 (Y): -2.922 ----- 0.907 -5.088 -1.951 -0.538 RESID 131 (K): -2.488 ----- -1.175 0.242 -1.076 0.105 RESID 132 (R): -0.762 ----- 0.193 0.128 -1.291 -0.398 RESID 133 (W): 2.669 ----- -0.533 -1.014 0.181 0.248 RESID 134 (I): -0.367 ----- -0.073 -0.832 -0.575 0.435 RESID 135 (I): 1.341 ----- 0.387 0.204 -1.068 0.610 RESID 136 (L): 2.639 ----- 1.401 -0.414 -0.857 -0.067 RESID 137 (G): 0.984 ----- -0.726 0.014 ----- 0.019 RESID 138 (L): -0.280 ----- 0.386 0.529 0.033 1.048 RESID 139 (N): -0.127 ----- 0.101 0.077 0.350 0.270 RESID 140 (K): -0.864 ----- -0.170 0.138 -0.784 -0.046 RESID 141 (I): 0.785 ----- 0.374 -0.634 -0.775 -0.074 RESID 142 (V): -0.413 ----- 1.168 -0.688 -0.506 0.079 RESID 143 (R): -1.635 ----- 0.220 -0.518 -0.752 -0.684 RESID 144 (M): 0.635 ----- 0.234 0.074 -0.678 0.137 RESID 145 (Y): 3.941 ----- -0.484 0.202 -0.474 0.097 RESID 146 (S): 3.476 ----- ----- 0.104 -1.346 -0.108 RESID 147 (P): ----- ----- 0.422 0.654 -1.017 ----- RESID 148 (T): 1.232 ----- 0.394 -1.404 0.171 -0.043 RESID 149 (S): -2.372 ----- 1.575 -0.107 -2.631 0.100 RESID 150 (I): -0.195 ----- -0.479 -0.007 -0.696 -0.201 RESID 151 (L): -0.387 ----- 0.289 -0.776 -1.230 -0.411 RESID 152 (D): 0.125 ----- 0.291 0.085 0.138 -0.703 RESID 153 (I): -0.933 ----- -0.871 -1.518 -1.868 0.046 RESID 154 (R): -2.237 ----- 0.705 -0.019 -0.998 0.297 RESID 155 (Q): 1.696 ----- 0.862 -0.803 -2.682 -0.025 RESID 156 (G): 3.352 ----- -1.389 1.252 ----- 0.785 RESID 157 (P): ----- ----- 0.145 0.569 -2.203 ----- RESID 158 (K): 0.146 ----- -0.150 -1.176 -1.085 0.300 RESID 159 (E): 3.217 ----- -0.159 -0.529 0.693 -0.627 RESID 160 (P): ----- ----- 0.590 -0.233 -0.576 ----- RESID 161 (F): 3.777 ----- -0.305 0.760 -1.353 0.282 RESID 162 (R): -1.120 ----- -0.020 0.300 -0.044 0.654 RESID 163 (D): -1.310 ----- 0.608 0.009 -1.468 -0.847 RESID 164 (Y): 2.915 ----- -1.813 -1.887 -0.905 -0.084 RESID 165 (V): 1.488 ----- -0.056 -0.923 -0.531 0.177 RESID 166 (D): -1.737 ----- 0.075 -0.160 0.311 -0.350 RESID 167 (R): -0.932 ----- 0.692 0.947 0.107 -0.129 RESID 168 (F): 4.205 ----- 0.135 -0.337 -0.319 0.426 RESID 169 (Y): -3.440 ----- 1.386 0.599 -2.061 -0.250 RESID 170 (K): 1.573 ----- 0.436 -0.547 -0.901 -0.229 RESID 171 (T): 0.309 ----- -0.620 -0.117 -0.951 -0.297 RESID 172 (L): 0.939 ----- -0.108 -0.449 -0.668 -0.187 RESID 173 (R): -2.186 ----- -0.063 -0.451 -0.657 -0.097 RESID 174 (A): 1.935 ----- 1.476 0.935 -1.280 0.136 RESID 175 (E): -0.687 ----- ----- 1.530 -1.617 0.557 RESID 176 (Q): ----- ----- 1.580 1.162 0.767 ----- RESID 177 (A): -2.215 ----- 1.962 1.301 -2.704 0.308 RESID 178 (S): -0.291 ----- -1.687 0.529 -0.990 -0.251 RESID 179 (Q): -1.229 ----- ----- -2.218 0.052 -0.441 RESID 182 (K): ----- ----- -1.845 ----- ----- ----- RESID 183 (N): 0.431 ----- -1.855 -3.215 -0.193 -0.001 RESID 184 (A): 1.312 ----- -0.855 -1.570 -0.330 0.436 RESID 185 (A): 1.044 ----- -0.374 -2.410 -0.941 0.311 RESID 186 (T): 1.475 ----- -0.784 -2.183 -0.387 0.072 RESID 187 (E): 2.259 ----- 0.411 0.434 -1.504 0.279 RESID 188 (T): 0.088 ----- 0.790 1.093 -1.947 -0.409 RESID 189 (L): -0.998 ----- -1.676 -1.162 -0.146 -0.236 RESID 190 (L): -0.935 ----- 2.315 -0.861 -0.582 -0.193 RESID 191 (V): 1.654 ----- -1.316 -0.338 -0.785 -0.101 RESID 192 (Q): -2.273 ----- 0.536 -0.670 -0.955 -0.624 RESID 193 (N): 0.638 ----- 0.896 -0.589 -1.602 -0.663 RESID 194 (A): 2.231 ----- -0.430 -0.710 -1.764 -0.331 RESID 195 (N): 1.906 ----- -2.323 -0.762 -2.444 0.732 RESID 196 (P): ----- ----- 0.829 0.051 -0.589 ----- RESID 197 (D): -0.938 ----- 0.486 0.305 -0.040 -0.997 RESID 198 (C): -2.945 ----- 0.457 1.377 -1.239 -0.660 RESID 199 (K): 1.195 ----- -0.346 0.881 -0.944 0.850 RESID 200 (T): 0.640 ----- -0.128 0.442 -0.118 -0.196 RESID 201 (I): 0.991 ----- 0.113 -0.008 -0.591 -0.347 RESID 202 (L): -1.206 ----- 1.711 -0.628 -0.446 -0.087 RESID 203 (K): 0.785 ----- 1.243 0.346 -1.845 -0.066 RESID 204 (A): -0.801 ----- 1.241 1.202 -1.837 -0.323 RESID 205 (L): -2.367 ----- 0.867 1.107 -1.694 0.128 RESID 206 (G): -2.997 ----- -3.041 -0.563 ----- -0.981 RESID 207 (P): ----- ----- 0.500 -0.902 -1.157 ----- RESID 208 (G): 2.998 ----- 0.979 0.469 ----- 0.370 RESID 209 (A): -1.775 ----- 0.294 -0.341 -0.875 -0.738 RESID 210 (T): -0.160 ----- -0.027 -1.008 0.302 0.778 RESID 211 (L): -1.896 ----- 0.572 -0.737 -1.630 0.096 RESID 212 (E): -0.809 ----- 0.839 0.066 -1.142 -0.341 RESID 213 (E): 1.640 ----- 1.007 -0.276 -0.907 0.100 RESID 214 (M): 1.283 ----- -0.900 0.030 -0.473 0.007 RESID 215 (M): -1.997 ----- 1.597 0.216 -0.249 0.259 RESID 216 (T): 2.007 ----- -0.333 -0.480 -0.358 0.255 RESID 217 (A): -1.254 ----- 1.098 -0.089 -0.453 -0.217 RESID 218 (C): -5.018 ----- 1.644 1.489 -0.667 -0.361 RESID 219 (Q): 1.108 ----- 0.210 0.580 -1.256 0.045 RESID 220 (G): -3.804 ----- 0.527 -0.503 ----- -0.144 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 196 Average Difference: 0.014 +/- 2.380 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 206 Average Difference: -0.080 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 214 Average Difference: 0.281 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.261 ppm Count: 196 Average Difference: 0.914 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.010 +/- 0.427 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.986 4.805 RESID 2 (I): C 175.063 175.063 174.658 0.405 RESID 2 (I): CA 60.065 60.065 59.733 0.333 RESID 2 (I): CB 36.867 36.867 41.212 -4.345 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.751 -0.397 RESID 3 (V): C 173.617 173.617 173.908 -0.291 RESID 3 (V): CA 58.823 58.823 60.654 -1.831 RESID 3 (V): CB 34.329 34.329 36.489 -2.160 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.775 0.706 RESID 4 (Q): C 176.888 176.888 175.869 1.019 RESID 4 (Q): CA 54.550 54.550 54.420 0.130 RESID 4 (Q): CB 29.830 29.830 30.637 -0.807 RESID 4 (Q): H 8.296 8.296 8.555 -0.259 RESID 5 (N): N 124.947 124.947 123.953 0.994 RESID 5 (N): C 177.119 177.119 177.102 0.017 RESID 5 (N): CA 50.735 50.735 54.173 -3.438 RESID 5 (N): CB 38.044 38.044 38.975 -0.931 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 122.060 -2.877 RESID 6 (L): C 178.117 178.117 176.737 1.380 RESID 6 (L): CA 56.988 56.988 57.241 -0.253 RESID 6 (L): CB 40.486 40.486 41.918 -1.432 RESID 6 (L): H 8.105 8.105 8.574 -0.469 RESID 7 (Q): N 116.388 116.388 117.981 -1.593 RESID 7 (Q): C 176.227 176.227 176.318 -0.091 RESID 7 (Q): CA 55.791 55.791 55.499 0.292 RESID 7 (Q): CB 27.704 27.704 28.116 -0.412 RESID 7 (Q): H 7.501 7.501 7.953 -0.452 RESID 8 (G): N 108.183 108.183 107.485 0.698 RESID 8 (G): C 174.173 174.173 173.943 0.230 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.555 0.471 RESID 9 (Q): N 120.487 120.487 119.455 1.032 RESID 9 (Q): C 175.131 175.131 175.463 -0.332 RESID 9 (Q): CA 53.886 53.886 55.089 -1.203 RESID 9 (Q): CB 28.735 28.735 29.409 -0.674 RESID 9 (Q): H 7.851 7.851 8.036 -0.185 RESID 10 (M): N 121.210 121.210 122.743 -1.533 RESID 10 (M): C 175.932 175.932 175.989 -0.057 RESID 10 (M): CA 53.785 53.785 54.457 -0.672 RESID 10 (M): CB 30.347 30.347 31.044 -0.698 RESID 10 (M): H 8.400 8.400 8.617 -0.217 RESID 11 (V): N 120.416 120.416 124.041 -3.625 RESID 11 (V): C 174.205 174.205 174.255 -0.050 RESID 11 (V): CA 59.235 59.235 58.949 0.286 RESID 11 (V): CB 34.596 34.596 36.228 -1.632 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.180 -1.271 RESID 12 (H): CA 56.870 56.870 56.107 0.763 RESID 12 (H): CB 31.668 31.668 30.742 0.926 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.980 -0.898 RESID 13 (Q): C 173.720 173.720 173.726 -0.006 RESID 13 (Q): CA 53.626 53.626 54.067 -0.441 RESID 13 (Q): CB 31.475 31.475 30.874 0.601 RESID 13 (Q): H 7.896 7.896 7.734 0.162 RESID 14 (A): N 125.781 125.781 128.712 -2.931 RESID 14 (A): C 178.131 178.131 178.010 0.121 RESID 14 (A): CA 51.739 51.739 52.279 -0.540 RESID 14 (A): CB 18.009 18.009 19.591 -1.582 RESID 14 (A): H 8.247 8.247 8.343 -0.096 RESID 15 (I): N 121.877 121.877 122.219 -0.342 RESID 15 (I): C 174.650 174.650 176.507 -1.857 RESID 15 (I): CA 61.603 61.603 61.843 -0.240 RESID 15 (I): CB 37.613 37.613 38.286 -0.673 RESID 15 (I): H 8.202 8.202 8.467 -0.265 RESID 16 (S): N 123.697 123.697 122.489 1.208 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.709 -0.873 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.208 0.619 RESID 17 (P): CA 64.869 64.869 65.249 -0.380 RESID 17 (P): CB 31.142 31.142 31.853 -0.711 RESID 18 (R): N 116.504 116.504 116.530 -0.026 RESID 18 (R): C 179.351 179.351 178.678 0.673 RESID 18 (R): CA 58.833 58.833 58.967 -0.134 RESID 18 (R): CB 28.926 28.926 29.503 -0.577 RESID 18 (R): H 7.897 7.897 7.643 0.254 RESID 19 (T): N 119.908 119.908 118.789 1.119 RESID 19 (T): C 175.817 175.817 176.570 -0.753 RESID 19 (T): CA 65.762 65.762 66.883 -1.121 RESID 19 (T): CB 67.762 67.762 68.477 -0.715 RESID 19 (T): H 7.618 7.618 7.389 0.229 RESID 20 (L): N 121.346 121.346 121.304 0.042 RESID 20 (L): C 178.591 178.591 178.873 -0.282 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.413 -0.457 RESID 21 (N): N 116.331 116.331 117.608 -1.277 RESID 21 (N): C 177.526 177.526 177.638 -0.112 RESID 21 (N): CA 55.679 55.679 56.588 -0.909 RESID 21 (N): CB 37.657 37.657 38.207 -0.550 RESID 21 (N): H 8.517 8.517 8.340 0.177 RESID 22 (A): N 122.526 122.526 123.751 -1.225 RESID 22 (A): CA 54.428 54.428 55.118 -0.690 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.047 -0.345 RESID 23 (W): C 175.906 175.906 178.115 -2.209 RESID 23 (W): CA 58.122 58.122 60.221 -2.099 RESID 23 (W): CB 29.341 29.341 29.882 -0.541 RESID 24 (V): N 118.480 118.480 118.438 0.042 RESID 24 (V): C 178.306 178.306 177.895 0.411 RESID 24 (V): CA 66.097 66.097 66.093 0.004 RESID 24 (V): CB 30.675 30.675 31.231 -0.556 RESID 24 (V): H 8.221 8.221 8.137 0.084 RESID 25 (K): N 118.035 118.035 121.498 -3.463 RESID 25 (K): C 178.704 178.704 178.660 0.044 RESID 25 (K): CA 58.386 58.386 59.429 -1.043 RESID 25 (K): CB 30.792 30.792 32.333 -1.541 RESID 25 (K): H 7.698 7.698 7.527 0.171 RESID 26 (V): C 177.469 177.469 177.839 -0.370 RESID 26 (V): CA 65.601 65.601 66.792 -1.191 RESID 27 (V): N 120.533 120.533 118.907 1.626 RESID 27 (V): C 179.017 179.017 177.794 1.223 RESID 27 (V): CA 65.302 65.302 66.161 -0.859 RESID 27 (V): CB 29.846 29.846 30.779 -0.933 RESID 27 (V): H 7.246 7.246 7.403 -0.157 RESID 28 (E): N 119.999 119.999 119.002 0.997 RESID 28 (E): C 178.548 178.548 179.203 -0.655 RESID 28 (E): CA 58.829 58.829 59.347 -0.519 RESID 28 (E): CB 28.996 28.996 29.553 -0.557 RESID 28 (E): H 8.163 8.163 7.577 0.586 RESID 29 (E): N 116.358 116.358 118.522 -2.164 RESID 29 (E): C 178.425 178.425 178.811 -0.386 RESID 29 (E): CA 58.042 58.042 58.129 -0.087 RESID 29 (E): CB 29.953 29.953 30.313 -0.360 RESID 29 (E): H 8.002 8.002 8.045 -0.043 RESID 30 (K): N 115.943 115.943 120.079 -4.136 RESID 30 (K): C 176.723 176.723 175.781 0.942 RESID 30 (K): CA 54.979 54.979 54.097 0.882 RESID 30 (K): CB 31.428 31.428 29.904 1.524 RESID 30 (K): H 8.310 8.310 8.332 -0.022 RESID 31 (A): N 123.665 123.665 123.645 0.020 RESID 31 (A): C 174.015 174.015 177.162 -3.147 RESID 31 (A): CA 52.642 52.642 54.769 -2.127 RESID 31 (A): CB 16.588 16.588 18.458 -1.870 RESID 31 (A): H 7.781 7.781 7.413 0.368 RESID 32 (F): N 113.862 113.862 113.986 -0.124 RESID 32 (F): C 174.661 174.661 174.237 0.424 RESID 32 (F): CA 57.609 57.609 54.823 2.786 RESID 32 (F): CB 36.578 36.578 38.160 -1.582 RESID 32 (F): H 7.179 7.179 7.509 -0.330 RESID 33 (S): N 114.864 114.864 120.055 -5.191 RESID 33 (S): C 173.330 173.330 174.483 -1.153 RESID 33 (S): CA 56.575 56.575 56.891 -0.316 RESID 33 (S): CB 62.710 62.710 62.468 0.242 RESID 33 (S): H 7.105 7.105 7.465 -0.360 RESID 34 (P): C 178.587 178.587 178.392 0.195 RESID 34 (P): CA 65.758 65.758 65.413 0.345 RESID 34 (P): CB 30.853 30.853 31.850 -0.997 RESID 35 (E): N 116.240 116.240 115.735 0.505 RESID 35 (E): C 177.344 177.344 178.515 -1.171 RESID 35 (E): CA 58.325 58.325 58.976 -0.651 RESID 35 (E): CB 28.896 28.896 28.602 0.294 RESID 35 (E): H 8.506 8.506 8.761 -0.255 RESID 36 (V): N 117.206 117.206 119.746 -2.540 RESID 36 (V): C 176.812 176.812 177.980 -1.168 RESID 36 (V): CA 64.643 64.643 66.171 -1.528 RESID 36 (V): CB 30.708 30.708 31.260 -0.552 RESID 36 (V): H 8.179 8.179 8.021 0.158 RESID 37 (I): N 119.576 119.576 120.518 -0.942 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.031 34.031 35.465 -1.434 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.864 1.344 RESID 38 (P): CA 64.991 64.991 66.039 -1.048 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.181 -0.768 RESID 39 (M): C 177.328 177.328 178.427 -1.099 RESID 39 (M): CA 57.774 57.774 57.722 0.052 RESID 39 (M): CB 31.107 31.107 31.831 -0.724 RESID 39 (M): H 7.024 7.024 7.615 -0.591 RESID 40 (F): N 120.989 120.989 121.118 -0.129 RESID 40 (F): C 178.739 178.739 177.284 1.455 RESID 40 (F): CA 61.458 61.458 61.693 -0.235 RESID 40 (F): CB 37.571 37.571 38.828 -1.258 RESID 40 (F): H 8.736 8.736 8.881 -0.145 RESID 41 (S): N 114.834 114.834 114.612 0.222 RESID 41 (S): C 175.784 175.784 175.437 0.347 RESID 41 (S): CA 61.979 61.979 60.847 1.132 RESID 41 (S): H 8.329 8.329 8.011 0.318 RESID 42 (A): N 122.458 122.458 122.754 -0.296 RESID 42 (A): C 180.324 180.324 180.209 0.115 RESID 42 (A): CA 54.372 54.372 54.657 -0.285 RESID 42 (A): CB 17.418 17.418 18.879 -1.461 RESID 42 (A): H 7.710 7.710 7.439 0.271 RESID 44 (S): N 109.668 109.668 109.460 0.208 RESID 44 (S): C 174.789 174.789 174.241 0.548 RESID 44 (S): CA 57.032 57.032 57.087 -0.055 RESID 44 (S): CB 62.801 62.801 63.085 -0.284 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.666 1.956 RESID 45 (E): C 178.227 178.227 177.666 0.561 RESID 45 (E): CA 57.752 57.752 57.545 0.206 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.293 3.535 RESID 46 (G): C 174.318 174.318 173.759 0.559 RESID 46 (G): CA 45.438 45.438 45.262 0.176 RESID 46 (G): H 9.212 9.212 8.575 0.637 RESID 47 (A): N 120.284 120.284 124.914 -4.630 RESID 47 (A): C 178.457 178.457 177.255 1.202 RESID 47 (A): CA 52.699 52.699 52.039 0.660 RESID 47 (A): CB 19.291 19.291 19.458 -0.167 RESID 47 (A): H 7.416 7.416 7.506 -0.090 RESID 48 (T): N 109.449 109.449 116.106 -6.657 RESID 48 (T): C 174.625 174.625 174.730 -0.105 RESID 48 (T): CA 59.499 59.499 60.194 -0.695 RESID 48 (T): CB 68.913 68.913 68.369 0.544 RESID 48 (T): H 8.718 8.718 8.088 0.630 RESID 49 (P): C 176.943 176.943 178.498 -1.555 RESID 49 (P): CA 66.751 66.751 66.338 0.413 RESID 49 (P): CB 29.736 29.736 31.665 -1.929 RESID 50 (Q): N 116.424 116.424 117.251 -0.827 RESID 50 (Q): C 178.919 178.919 178.007 0.912 RESID 50 (Q): CA 59.693 59.693 59.005 0.688 RESID 50 (Q): CB 28.084 28.084 28.008 0.076 RESID 50 (Q): H 8.342 8.342 8.233 0.109 RESID 51 (D): N 120.826 120.826 120.756 0.070 RESID 51 (D): C 178.224 178.224 179.033 -0.809 RESID 51 (D): CA 57.228 57.228 57.338 -0.110 RESID 51 (D): CB 40.617 40.617 40.474 0.143 RESID 51 (D): H 7.919 7.919 7.725 0.194 RESID 52 (L): N 120.317 120.317 119.882 0.435 RESID 52 (L): C 178.982 178.982 179.036 -0.054 RESID 52 (L): CA 57.690 57.690 58.042 -0.352 RESID 52 (L): CB 39.442 39.442 41.727 -2.285 RESID 52 (L): H 8.039 8.039 8.315 -0.276 RESID 53 (N): N 118.163 118.163 117.442 0.721 RESID 53 (N): C 178.149 178.149 177.626 0.523 RESID 53 (N): CA 56.040 56.040 56.154 -0.114 RESID 53 (N): CB 36.716 36.716 38.469 -1.753 RESID 53 (N): H 8.595 8.595 8.379 0.216 RESID 54 (T): N 120.183 120.183 118.024 2.159 RESID 54 (T): C 177.093 177.093 176.846 0.247 RESID 54 (T): CA 66.747 66.747 66.847 -0.100 RESID 54 (T): CB 67.605 67.605 68.804 -1.199 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.284 0.090 RESID 55 (M): C 179.477 179.477 179.384 0.093 RESID 55 (M): CA 59.922 59.922 59.543 0.379 RESID 55 (M): CB 32.091 32.091 32.523 -0.432 RESID 55 (M): H 7.905 7.905 7.983 -0.078 RESID 56 (L): N 121.034 121.034 120.988 0.046 RESID 56 (L): C 178.977 178.977 179.093 -0.116 RESID 56 (L): CA 57.690 57.690 58.174 -0.484 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.525 8.525 8.054 0.471 RESID 57 (N): N 116.447 116.447 117.457 -1.010 RESID 57 (N): C 177.102 177.102 177.356 -0.254 RESID 57 (N): CA 54.773 54.773 56.326 -1.553 RESID 57 (N): CB 37.490 37.490 38.658 -1.168 RESID 57 (N): H 8.375 8.375 8.557 -0.182 RESID 58 (T): N 111.724 111.724 114.995 -3.271 RESID 58 (T): C 174.958 174.958 175.939 -0.981 RESID 58 (T): CA 63.653 63.653 65.284 -1.631 RESID 58 (T): CB 68.986 68.986 69.144 -0.158 RESID 58 (T): H 7.483 7.483 7.832 -0.349 RESID 59 (V): N 120.153 120.153 115.103 5.050 RESID 59 (V): C 175.994 175.994 177.006 -1.012 RESID 59 (V): CA 62.564 62.564 60.530 2.034 RESID 59 (V): CB 30.523 30.523 31.814 -1.290 RESID 59 (V): H 7.307 7.307 7.520 -0.213 RESID 60 (G): N 113.309 113.309 110.668 2.641 RESID 60 (G): C 174.472 174.472 175.312 -0.840 RESID 60 (G): CA 44.892 44.892 47.262 -2.370 RESID 60 (G): H 8.197 8.197 7.563 0.634 RESID 61 (G): N 108.981 108.981 108.488 0.493 RESID 61 (G): C 173.931 173.931 175.387 -1.456 RESID 61 (G): CA 44.938 44.938 46.015 -1.077 RESID 61 (G): H 8.205 8.205 8.393 -0.188 RESID 62 (H): N 119.423 119.423 122.198 -2.775 RESID 62 (H): CA 55.375 55.375 55.987 -0.612 RESID 62 (H): CB 28.338 28.338 27.740 0.598 RESID 62 (H): H 8.249 8.249 7.792 0.457 RESID 63 (Q): N 120.112 120.112 124.961 -4.849 RESID 63 (Q): C 178.619 178.619 177.510 1.109 RESID 63 (Q): CA 60.016 60.016 59.694 0.322 RESID 63 (Q): CB 27.470 27.470 28.949 -1.479 RESID 63 (Q): H 8.312 8.312 7.942 0.370 RESID 64 (A): N 122.070 122.070 121.744 0.326 RESID 64 (A): C 180.645 180.645 179.199 1.446 RESID 64 (A): CA 54.363 54.363 54.911 -0.548 RESID 64 (A): CB 16.830 16.830 18.042 -1.212 RESID 64 (A): H 8.646 8.646 8.404 0.242 RESID 65 (A): N 122.101 122.101 121.787 0.314 RESID 65 (A): C 179.165 179.165 179.230 -0.065 RESID 65 (A): CA 54.323 54.323 54.903 -0.580 RESID 65 (A): CB 17.403 17.403 18.419 -1.016 RESID 65 (A): H 7.938 7.938 8.226 -0.288 RESID 66 (M): N 115.922 115.922 118.938 -3.016 RESID 66 (M): C 179.437 179.437 178.045 1.392 RESID 66 (M): CA 56.210 56.210 59.002 -2.792 RESID 66 (M): CB 29.680 29.680 32.577 -2.897 RESID 66 (M): H 8.328 8.328 8.472 -0.144 RESID 67 (Q): N 120.598 120.598 119.327 1.271 RESID 67 (Q): C 178.374 178.374 178.192 0.182 RESID 67 (Q): CA 58.420 58.420 59.185 -0.765 RESID 67 (Q): CB 26.882 26.882 28.803 -1.921 RESID 67 (Q): H 8.174 8.174 8.225 -0.051 RESID 68 (M): N 119.693 119.693 118.686 1.007 RESID 68 (M): C 179.669 179.669 178.923 0.746 RESID 68 (M): CA 58.406 58.406 57.699 0.707 RESID 68 (M): CB 31.717 31.717 31.872 -0.155 RESID 68 (M): H 7.557 7.557 7.724 -0.167 RESID 69 (L): N 123.248 123.248 120.027 3.221 RESID 69 (L): C 178.454 178.454 178.928 -0.474 RESID 69 (L): CA 58.521 58.521 58.011 0.509 RESID 69 (L): CB 40.712 40.712 41.141 -0.429 RESID 69 (L): H 8.287 8.287 8.469 -0.182 RESID 70 (K): N 119.528 119.528 120.197 -0.669 RESID 70 (K): C 178.891 178.891 178.739 0.152 RESID 70 (K): CA 59.369 59.369 60.218 -0.849 RESID 70 (K): CB 30.800 30.800 32.257 -1.457 RESID 70 (K): H 8.306 8.306 8.348 -0.042 RESID 71 (E): N 119.059 119.059 117.747 1.312 RESID 71 (E): C 179.464 179.464 179.350 0.114 RESID 71 (E): CA 59.103 59.103 59.155 -0.052 RESID 71 (E): CB 28.395 28.395 29.187 -0.792 RESID 71 (E): H 8.163 8.163 7.929 0.234 RESID 72 (T): N 117.976 117.976 117.612 0.364 RESID 72 (T): C 175.916 175.916 176.445 -0.529 RESID 72 (T): CA 66.907 66.907 67.300 -0.393 RESID 72 (T): CB 68.163 68.163 68.740 -0.577 RESID 72 (T): H 7.794 7.794 7.719 0.075 RESID 73 (I): N 122.293 122.293 121.412 0.881 RESID 73 (I): C 176.844 176.844 177.604 -0.760 RESID 73 (I): CA 65.347 65.347 66.067 -0.720 RESID 73 (I): CB 37.020 37.020 37.901 -0.881 RESID 73 (I): H 8.260 8.260 8.512 -0.252 RESID 74 (N): N 116.956 116.956 117.625 -0.669 RESID 74 (N): C 178.642 178.642 177.413 1.229 RESID 74 (N): CA 55.588 55.588 56.541 -0.952 RESID 74 (N): CB 37.023 37.023 38.340 -1.317 RESID 74 (N): H 8.165 8.165 8.522 -0.357 RESID 75 (E): N 122.128 122.128 120.030 2.098 RESID 75 (E): C 179.549 179.549 178.734 0.815 RESID 75 (E): CA 58.896 58.896 59.539 -0.643 RESID 75 (E): CB 28.408 28.408 29.459 -1.051 RESID 75 (E): H 7.915 7.915 7.852 0.063 RESID 76 (E): N 120.857 120.857 118.763 2.094 RESID 76 (E): C 179.419 179.419 178.449 0.970 RESID 76 (E): CA 57.647 57.647 58.336 -0.689 RESID 76 (E): CB 26.078 26.078 28.384 -2.306 RESID 76 (E): H 8.090 8.090 8.095 -0.005 RESID 77 (A): N 124.318 124.318 121.289 3.029 RESID 77 (A): C 178.886 178.886 179.574 -0.688 RESID 77 (A): CA 54.437 54.437 54.870 -0.433 RESID 77 (A): CB 16.640 16.640 17.979 -1.339 RESID 77 (A): H 8.246 8.246 7.938 0.308 RESID 78 (A): N 119.667 119.667 120.166 -0.499 RESID 78 (A): C 181.374 181.374 180.242 1.132 RESID 78 (A): CA 54.261 54.261 54.660 -0.399 RESID 78 (A): CB 16.777 16.777 18.250 -1.473 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.485 1.987 RESID 79 (E): C 178.435 178.435 178.333 0.102 RESID 79 (E): CA 58.099 58.099 58.978 -0.879 RESID 79 (E): CB 28.086 28.086 29.341 -1.256 RESID 79 (E): H 7.696 7.696 7.727 -0.031 RESID 80 (W): N 121.572 121.572 122.930 -1.358 RESID 80 (W): C 179.617 179.617 177.997 1.620 RESID 80 (W): CA 61.361 61.361 60.778 0.583 RESID 80 (W): CB 28.839 28.839 29.712 -0.873 RESID 80 (W): H 8.413 8.413 8.860 -0.447 RESID 81 (D): N 120.002 120.002 118.691 1.311 RESID 81 (D): C 178.558 178.558 178.390 0.168 RESID 81 (D): CA 57.136 57.136 56.904 0.232 RESID 81 (D): CB 38.951 38.951 40.386 -1.435 RESID 81 (D): H 8.161 8.161 8.176 -0.015 RESID 82 (R): N 121.010 121.010 118.683 2.327 RESID 82 (R): C 178.218 178.218 178.672 -0.454 RESID 82 (R): CA 58.773 58.773 58.269 0.504 RESID 82 (R): CB 29.605 29.605 30.036 -0.431 RESID 82 (R): H 7.766 7.766 7.399 0.367 RESID 83 (L): N 117.107 117.107 117.656 -0.549 RESID 83 (L): C 176.303 176.303 176.760 -0.457 RESID 83 (L): CA 54.728 54.728 56.465 -1.737 RESID 83 (L): CB 41.570 41.570 42.330 -0.760 RESID 83 (L): H 7.525 7.525 7.697 -0.172 RESID 84 (H): N 117.358 117.358 115.680 1.678 RESID 84 (H): CA 52.667 52.667 52.733 -0.067 RESID 84 (H): CB 26.492 26.492 28.810 -2.318 RESID 84 (H): H 7.603 7.603 7.735 -0.132 RESID 85 (P): C 177.121 177.121 176.694 0.427 RESID 85 (P): CA 62.693 62.693 62.465 0.228 RESID 85 (P): CB 30.970 30.970 32.252 -1.282 RESID 86 (V): N 121.059 121.059 120.021 1.038 RESID 86 (V): C 176.303 176.303 175.371 0.932 RESID 86 (V): CA 61.702 61.702 62.615 -0.913 RESID 86 (V): CB 31.957 31.957 32.210 -0.253 RESID 86 (V): H 8.126 8.126 8.254 -0.128 RESID 87 (H): N 125.415 125.415 125.500 -0.085 RESID 87 (H): CA 55.425 55.425 55.492 -0.068 RESID 87 (H): CB 29.192 29.192 30.827 -1.635 RESID 87 (H): H 8.746 8.746 8.436 0.310 RESID 88 (A): N 127.648 127.648 128.315 -0.667 RESID 88 (A): C 177.480 177.480 177.890 -0.410 RESID 88 (A): CA 51.855 51.855 52.544 -0.689 RESID 88 (A): CB 18.400 18.400 19.484 -1.084 RESID 88 (A): H 8.377 8.377 8.450 -0.073 RESID 89 (G): N 109.302 109.302 109.123 0.179 RESID 89 (G): C 171.236 171.236 172.940 -1.704 RESID 89 (G): CA 43.948 43.948 44.068 -0.120 RESID 89 (G): H 7.929 7.929 8.222 -0.293 RESID 90 (P): C 176.953 176.953 176.277 0.676 RESID 90 (P): CA 62.511 62.511 62.486 0.025 RESID 90 (P): CB 31.228 31.228 32.455 -1.227 RESID 91 (I): N 122.181 122.181 122.087 0.094 RESID 91 (I): C 175.776 175.776 176.126 -0.350 RESID 91 (I): CA 59.711 59.711 59.758 -0.047 RESID 91 (I): CB 37.679 37.679 37.867 -0.188 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.604 0.142 RESID 92 (A): C 175.049 175.049 176.947 -1.898 RESID 92 (A): CA 50.054 50.054 50.922 -0.868 RESID 92 (A): CB 17.059 17.059 18.503 -1.444 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.454 -0.874 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.706 8.569 RESID 94 (G): C 174.269 174.269 173.920 0.349 RESID 94 (G): CA 44.895 44.895 44.936 -0.041 RESID 94 (G): H 8.610 8.610 8.133 0.477 RESID 95 (Q): N 120.052 120.052 118.547 1.505 RESID 95 (Q): C 175.195 175.195 175.140 0.055 RESID 95 (Q): CA 54.175 54.175 54.364 -0.189 RESID 95 (Q): CB 28.925 28.925 31.472 -2.547 RESID 95 (Q): H 7.785 7.785 7.886 -0.101 RESID 96 (M): N 121.572 121.572 120.253 1.319 RESID 96 (M): C 176.072 176.072 175.443 0.629 RESID 96 (M): CA 54.297 54.297 54.269 0.028 RESID 96 (M): CB 33.491 33.491 35.143 -1.652 RESID 96 (M): H 8.414 8.414 8.400 0.014 RESID 97 (R): N 123.907 123.907 126.824 -2.917 RESID 97 (R): C 174.875 174.875 175.835 -0.960 RESID 97 (R): CA 54.851 54.851 56.549 -1.698 RESID 97 (R): CB 29.102 29.102 31.460 -2.358 RESID 97 (R): H 8.664 8.664 8.580 0.084 RESID 98 (E): N 123.482 123.482 125.059 -1.577 RESID 98 (E): C 174.698 174.698 175.163 -0.465 RESID 98 (E): CA 53.830 53.830 54.862 -1.032 RESID 98 (E): CB 28.870 28.870 29.748 -0.878 RESID 98 (E): H 8.642 8.642 8.731 -0.089 RESID 99 (P): C 177.311 177.311 176.466 0.845 RESID 99 (P): CA 62.255 62.255 62.049 0.206 RESID 100 (R): N 122.208 122.208 120.488 1.720 RESID 100 (R): C 178.541 178.541 178.540 0.001 RESID 100 (R): CA 52.801 52.801 55.153 -2.352 RESID 100 (R): CB 29.642 29.642 31.768 -2.126 RESID 100 (R): H 9.697 9.697 8.548 1.149 RESID 101 (G): N 117.170 117.170 109.252 7.918 RESID 101 (G): C 176.082 176.082 176.098 -0.016 RESID 101 (G): CA 48.020 48.020 47.379 0.641 RESID 101 (G): H 11.573 11.573 9.205 2.368 RESID 102 (S): N 115.094 115.094 115.559 -0.465 RESID 102 (S): C 176.937 176.937 175.819 1.118 RESID 102 (S): CA 60.434 60.434 61.141 -0.707 RESID 102 (S): CB 61.273 61.273 62.277 -1.004 RESID 102 (S): H 9.196 9.196 8.419 0.777 RESID 103 (D): N 123.328 123.328 123.792 -0.464 RESID 103 (D): C 179.792 179.792 178.076 1.716 RESID 103 (D): CA 56.436 56.436 57.046 -0.610 RESID 103 (D): CB 40.620 40.620 40.392 0.228 RESID 103 (D): H 7.310 7.310 7.355 -0.045 RESID 104 (I): N 126.102 126.102 119.025 7.077 RESID 104 (I): C 172.720 172.720 176.524 -3.804 RESID 104 (I): CA 65.307 65.307 64.017 1.290 RESID 104 (I): CB 35.733 35.733 37.455 -1.722 RESID 104 (I): H 7.372 7.372 7.465 -0.093 RESID 105 (A): N 112.554 112.554 118.251 -5.697 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.134 -1.551 RESID 105 (A): H 6.904 6.904 7.557 -0.653 RESID 106 (G): N 102.538 102.538 106.873 -4.335 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.271 -0.373 RESID 107 (T): N 113.544 113.544 114.895 -1.351 RESID 107 (T): C 177.016 177.016 175.788 1.228 RESID 107 (T): CA 63.516 63.516 64.991 -1.475 RESID 107 (T): CB 68.163 68.163 68.908 -0.745 RESID 107 (T): H 8.163 8.163 7.928 0.235 RESID 108 (T): N 106.573 106.573 111.984 -5.411 RESID 108 (T): C 173.268 173.268 173.973 -0.705 RESID 108 (T): CA 60.605 60.605 61.744 -1.139 RESID 108 (T): CB 68.841 68.841 69.750 -0.909 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 116.142 -3.606 RESID 109 (S): C 174.094 174.094 173.184 0.910 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.918 -0.858 RESID 110 (T): N 113.004 113.004 116.829 -3.825 RESID 110 (T): C 175.876 175.876 175.448 0.428 RESID 110 (T): CA 59.162 59.162 61.645 -2.483 RESID 110 (T): CB 70.769 70.769 70.218 0.551 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.730 -2.763 RESID 111 (L): C 178.174 178.174 178.234 -0.060 RESID 111 (L): CA 56.860 56.860 58.102 -1.242 RESID 111 (L): CB 39.984 39.984 41.518 -1.534 RESID 111 (L): H 8.741 8.741 8.600 0.141 RESID 112 (Q): N 116.024 116.024 117.825 -1.801 RESID 112 (Q): C 179.694 179.694 177.916 1.778 RESID 112 (Q): CA 59.104 59.104 59.690 -0.586 RESID 112 (Q): CB 26.831 26.831 27.737 -0.906 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.628 2.513 RESID 113 (E): C 177.759 177.759 179.050 -1.291 RESID 113 (E): CA 58.358 58.358 59.339 -0.981 RESID 113 (E): CB 28.283 28.283 28.659 -0.376 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.586 -1.388 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.373 0.210 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.199 -0.266 RESID 115 (I): N 118.448 118.448 120.042 -1.594 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.963 0.192 RESID 115 (I): CB 37.279 37.279 37.738 -0.459 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.984 3.318 RESID 116 (G): C 176.050 176.050 176.772 -0.722 RESID 116 (G): CA 46.771 46.771 46.914 -0.143 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.458 -1.582 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.690 1.931 RESID 117 (W): CB 26.857 26.857 29.307 -2.450 RESID 117 (W): H 8.199 8.199 8.044 0.155 RESID 118 (M): N 116.528 116.528 117.678 -1.150 RESID 118 (M): C 177.384 177.384 177.272 0.112 RESID 118 (M): CA 59.275 59.275 58.841 0.434 RESID 118 (M): CB 33.959 33.959 33.060 0.898 RESID 118 (M): H 8.442 8.442 8.353 0.089 RESID 119 (T): N 105.036 105.036 109.357 -4.321 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.667 60.667 61.497 -0.830 RESID 119 (T): CB 69.513 69.513 69.627 -0.114 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.744 0.084 RESID 120 (H): CA 56.865 56.865 57.151 -0.285 RESID 120 (H): CB 28.064 28.064 31.155 -3.091 RESID 120 (H): H 7.160 7.160 7.759 -0.599 RESID 121 (N): N 119.862 119.862 120.530 -0.668 RESID 121 (N): C 172.676 172.676 173.929 -1.253 RESID 121 (N): CA 48.832 48.832 51.205 -2.373 RESID 121 (N): CB 39.097 39.097 38.422 0.675 RESID 121 (N): H 7.310 7.310 7.673 -0.363 RESID 123 (P): C 177.534 177.534 176.297 1.237 RESID 123 (P): CA 63.741 63.741 63.272 0.469 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.357 0.568 RESID 124 (I): C 176.283 176.283 174.709 1.574 RESID 124 (I): CA 58.730 58.730 58.067 0.663 RESID 124 (I): CB 37.233 37.233 38.406 -1.173 RESID 124 (I): H 8.174 8.174 8.558 -0.384 RESID 125 (P): C 176.868 176.868 176.959 -0.091 RESID 125 (P): CA 62.385 62.385 62.008 0.377 RESID 125 (P): CB 27.782 27.782 30.043 -2.261 RESID 126 (V): N 116.272 116.272 119.091 -2.819 RESID 126 (V): C 176.584 176.584 177.222 -0.638 RESID 126 (V): CA 65.369 65.369 65.552 -0.182 RESID 126 (V): CB 29.835 29.835 30.665 -0.830 RESID 126 (V): H 8.968 8.968 8.052 0.916 RESID 127 (G): N 106.453 106.453 108.286 -1.833 RESID 127 (G): C 174.703 174.703 175.626 -0.923 RESID 127 (G): CA 46.759 46.759 47.251 -0.492 RESID 127 (G): H 7.649 7.649 8.360 -0.711 RESID 128 (E): N 121.659 121.659 122.048 -0.389 RESID 128 (E): C 179.564 179.564 178.784 0.780 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.574 -0.083 RESID 129 (I): N 121.519 121.519 120.077 1.442 RESID 129 (I): C 176.160 176.160 177.309 -1.149 RESID 129 (I): CA 64.796 64.796 64.942 -0.146 RESID 129 (I): CB 37.048 37.048 37.549 -0.501 RESID 129 (I): H 7.994 7.994 7.935 0.059 RESID 130 (Y): N 117.160 117.160 119.458 -2.298 RESID 130 (Y): C 178.253 178.253 177.085 1.168 RESID 130 (Y): CA 55.169 55.169 59.827 -4.658 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.629 -0.468 RESID 131 (K): N 116.788 116.788 119.504 -2.716 RESID 131 (K): C 177.725 177.725 178.570 -0.845 RESID 131 (K): CA 59.987 59.987 59.772 0.215 RESID 131 (K): CB 31.065 31.065 32.164 -1.099 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.646 -1.620 RESID 132 (R): C 179.174 179.174 178.746 0.428 RESID 132 (R): CA 59.443 59.443 59.570 -0.127 RESID 132 (R): CB 28.352 28.352 30.021 -1.669 RESID 132 (R): H 7.443 7.443 7.770 -0.327 RESID 133 (W): N 122.221 122.221 118.479 3.742 RESID 133 (W): C 178.412 178.412 179.002 -0.590 RESID 133 (W): CA 57.964 57.964 58.907 -0.943 RESID 133 (W): CB 28.473 28.473 28.578 -0.105 RESID 133 (W): H 7.838 7.838 7.549 0.289 RESID 134 (I): N 119.651 119.651 120.003 -0.352 RESID 134 (I): C 178.206 178.206 178.253 -0.047 RESID 134 (I): CA 64.967 64.967 65.773 -0.806 RESID 134 (I): CB 36.899 36.899 37.445 -0.546 RESID 134 (I): H 8.356 8.356 7.906 0.450 RESID 135 (I): N 121.563 121.563 120.008 1.555 RESID 135 (I): C 178.458 178.458 178.079 0.379 RESID 135 (I): CA 65.746 65.746 65.361 0.386 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.119 0.602 RESID 136 (L): N 122.910 122.910 120.910 2.000 RESID 136 (L): C 180.667 180.667 178.835 1.832 RESID 136 (L): CA 58.362 58.362 58.037 0.325 RESID 136 (L): CB 40.278 40.278 41.372 -1.094 RESID 136 (L): H 8.195 8.195 8.213 -0.018 RESID 137 (G): N 108.300 108.300 106.767 1.533 RESID 137 (G): C 175.559 175.559 176.130 -0.571 RESID 137 (G): CA 47.114 47.114 47.152 -0.038 RESID 137 (G): H 8.104 8.104 7.989 0.115 RESID 138 (L): N 123.101 123.101 122.550 0.551 RESID 138 (L): C 178.850 178.850 178.647 0.203 RESID 138 (L): CA 57.568 57.568 57.751 -0.183 RESID 138 (L): CB 40.986 40.986 41.588 -0.602 RESID 138 (L): H 9.333 9.333 8.325 1.008 RESID 139 (N): N 117.852 117.852 117.653 0.199 RESID 139 (N): C 177.742 177.742 177.370 0.372 RESID 139 (N): CA 56.533 56.533 56.524 0.009 RESID 139 (N): CB 38.540 38.540 38.352 0.188 RESID 139 (N): H 8.600 8.600 8.316 0.284 RESID 140 (K): N 119.693 119.693 120.552 -0.859 RESID 140 (K): C 178.941 178.941 179.066 -0.125 RESID 140 (K): CA 59.532 59.532 58.485 1.047 RESID 140 (K): CB 31.590 31.590 31.996 -0.406 RESID 140 (K): H 7.498 7.498 7.563 -0.065 RESID 141 (I): N 120.496 120.496 120.487 0.009 RESID 141 (I): C 178.242 178.242 177.531 0.711 RESID 141 (I): CA 64.715 64.715 65.550 -0.835 RESID 141 (I): CB 37.361 37.361 38.057 -0.696 RESID 141 (I): H 7.830 7.830 7.842 -0.012 RESID 142 (V): N 118.907 118.907 121.081 -2.174 RESID 142 (V): C 178.837 178.837 177.935 0.902 RESID 142 (V): CA 65.073 65.073 66.007 -0.934 RESID 142 (V): CB 30.815 30.815 32.035 -1.220 RESID 142 (V): H 8.405 8.405 8.239 0.167 RESID 143 (R): N 118.053 118.053 118.119 -0.066 RESID 143 (R): C 177.905 177.905 178.270 -0.365 RESID 143 (R): CA 57.985 57.985 58.828 -0.843 RESID 143 (R): CB 29.022 29.022 30.461 -1.439 RESID 143 (R): H 7.497 7.497 8.004 -0.507 RESID 144 (M): N 117.938 117.938 117.418 0.520 RESID 144 (M): C 177.038 177.038 176.978 0.060 RESID 144 (M): CA 57.002 57.002 57.498 -0.496 RESID 144 (M): CB 31.937 31.937 33.809 -1.873 RESID 144 (M): H 7.794 7.794 7.770 0.024 RESID 145 (Y): N 117.996 117.996 117.883 0.113 RESID 145 (Y): C 175.823 175.823 174.493 1.330 RESID 145 (Y): CA 58.392 58.392 60.207 -1.815 RESID 145 (Y): CB 38.055 38.055 37.042 1.013 RESID 145 (Y): H 7.957 7.957 8.315 -0.358 RESID 146 (S): N 117.703 117.703 117.101 0.602 RESID 146 (S): CA 55.843 55.843 56.365 -0.522 RESID 146 (S): CB 62.819 62.819 63.774 -0.955 RESID 146 (S): H 7.816 7.816 7.493 0.323 RESID 147 (P): C 177.307 177.307 175.483 1.824 RESID 147 (P): CA 62.982 62.982 62.939 0.043 RESID 147 (P): CB 31.105 31.105 33.111 -2.006 RESID 148 (T): N 114.189 114.189 115.193 -1.004 RESID 148 (T): C 174.384 174.384 172.564 1.820 RESID 148 (T): CA 61.754 61.754 61.778 -0.024 RESID 148 (T): CB 69.126 69.126 69.364 -0.238 RESID 148 (T): H 8.243 8.243 7.746 0.497 RESID 149 (S): N 118.039 118.039 121.364 -3.325 RESID 149 (S): C 176.049 176.049 172.477 3.572 RESID 149 (S): CA 57.084 57.084 58.552 -1.468 RESID 149 (S): CB 63.773 63.773 63.441 0.332 RESID 149 (S): H 8.209 8.209 8.620 -0.411 RESID 150 (I): N 123.218 123.218 121.022 2.196 RESID 150 (I): C 175.838 175.838 174.864 0.974 RESID 150 (I): CA 61.409 61.409 62.020 -0.611 RESID 150 (I): CB 37.304 37.304 37.672 -0.368 RESID 150 (I): H 8.462 8.462 8.368 0.094 RESID 151 (L): N 120.025 120.025 124.309 -4.284 RESID 151 (L): C 177.716 177.716 176.793 0.923 RESID 151 (L): CA 56.064 56.064 57.540 -1.476 RESID 151 (L): CB 40.557 40.557 41.704 -1.147 RESID 151 (L): H 7.571 7.571 8.505 -0.933 RESID 152 (D): N 116.908 116.908 112.982 3.926 RESID 152 (D): C 175.895 175.895 175.657 0.238 RESID 152 (D): CA 53.746 53.746 53.096 0.650 RESID 152 (D): CB 41.286 41.286 40.099 1.187 RESID 152 (D): H 7.630 7.630 8.336 -0.706 RESID 153 (I): N 122.319 122.319 123.905 -1.586 RESID 153 (I): C 173.853 173.853 174.789 -0.936 RESID 153 (I): CA 59.638 59.638 60.867 -1.229 RESID 153 (I): CB 34.747 34.747 35.797 -1.050 RESID 153 (I): H 7.403 7.403 7.523 -0.120 RESID 154 (R): N 124.387 124.387 126.048 -1.661 RESID 154 (R): C 175.827 175.827 175.118 0.709 RESID 154 (R): CA 53.765 53.765 53.960 -0.195 RESID 154 (R): CB 31.680 31.680 32.704 -1.024 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 125.458 1.791 RESID 155 (Q): C 177.138 177.138 176.271 0.867 RESID 155 (Q): CA 55.402 55.402 56.187 -0.785 RESID 155 (Q): CB 26.369 26.369 29.021 -2.652 RESID 155 (Q): H 7.672 7.672 7.670 0.002 RESID 156 (G): N 116.938 116.938 113.550 3.388 RESID 156 (G): C 173.487 173.487 174.882 -1.395 RESID 156 (G): CA 44.636 44.636 43.366 1.270 RESID 156 (G): H 9.758 9.758 8.874 0.884 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.685 0.545 RESID 157 (P): CB 29.734 29.734 32.161 -2.427 RESID 158 (K): N 115.461 115.461 117.079 -1.618 RESID 158 (K): C 175.647 175.647 175.814 -0.167 RESID 158 (K): CA 53.583 53.583 55.268 -1.685 RESID 158 (K): CB 31.253 31.253 33.156 -1.903 RESID 158 (K): H 8.450 8.450 8.009 0.441 RESID 159 (E): N 126.095 126.095 121.502 4.593 RESID 159 (E): C 174.613 174.613 174.855 -0.242 RESID 159 (E): CA 53.043 53.043 53.668 -0.625 RESID 159 (E): CB 30.960 30.960 30.349 0.611 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.218 -0.237 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.882 3.405 RESID 161 (F): C 176.802 176.802 176.914 -0.112 RESID 161 (F): CA 62.535 62.535 62.397 0.138 RESID 161 (F): CB 38.448 38.448 39.761 -1.313 RESID 161 (F): H 9.394 9.394 9.166 0.228 RESID 162 (R): N 116.012 116.012 117.491 -1.479 RESID 162 (R): C 177.306 177.306 177.821 -0.515 RESID 162 (R): CA 59.309 59.309 59.115 0.194 RESID 162 (R): CB 28.973 28.973 29.019 -0.046 RESID 162 (R): H 8.971 8.971 8.277 0.694 RESID 163 (D): N 119.311 119.311 120.249 -0.938 RESID 163 (D): C 178.200 178.200 177.700 0.500 RESID 163 (D): CA 56.674 56.674 56.541 0.133 RESID 163 (D): CB 39.404 39.404 40.785 -1.381 RESID 163 (D): H 6.904 6.904 7.726 -0.822 RESID 164 (Y): N 124.751 124.751 121.827 2.924 RESID 164 (Y): C 175.827 175.827 177.617 -1.790 RESID 164 (Y): CA 59.022 59.022 60.897 -1.875 RESID 164 (Y): CB 37.334 37.334 38.217 -0.883 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.885 1.566 RESID 165 (V): C 177.809 177.809 177.710 0.099 RESID 165 (V): CA 65.890 65.890 66.811 -0.921 RESID 165 (V): CB 30.516 30.516 31.089 -0.573 RESID 165 (V): H 8.199 8.199 7.980 0.219 RESID 166 (D): N 117.911 117.911 119.450 -1.539 RESID 166 (D): C 178.810 178.810 178.606 0.204 RESID 166 (D): CA 57.211 57.211 57.397 -0.186 RESID 166 (D): CB 40.419 40.419 40.592 -0.173 RESID 166 (D): H 7.436 7.436 7.763 -0.327 RESID 167 (R): N 119.417 119.417 119.468 -0.051 RESID 167 (R): C 178.956 178.956 178.679 0.277 RESID 167 (R): CA 59.500 59.500 58.896 0.604 RESID 167 (R): CB 29.748 29.748 29.772 -0.024 RESID 167 (R): H 7.846 7.846 7.929 -0.083 RESID 168 (F): N 124.802 124.802 121.517 3.285 RESID 168 (F): C 177.173 177.173 177.077 0.096 RESID 168 (F): CA 61.738 61.738 61.924 -0.186 RESID 168 (F): CB 38.397 38.397 38.768 -0.371 RESID 168 (F): H 8.937 8.937 8.569 0.368 RESID 169 (Y): N 116.773 116.773 119.522 -2.749 RESID 169 (Y): C 178.933 178.933 177.332 1.601 RESID 169 (Y): CA 62.795 62.795 61.783 1.012 RESID 169 (Y): CB 36.463 36.463 38.589 -2.126 RESID 169 (Y): H 8.588 8.588 8.718 -0.130 RESID 170 (K): N 121.137 121.137 119.602 1.535 RESID 170 (K): C 179.460 179.460 178.970 0.490 RESID 170 (K): CA 59.469 59.469 59.865 -0.396 RESID 170 (K): CB 31.416 31.416 32.317 -0.901 RESID 170 (K): H 8.188 8.188 8.345 -0.157 RESID 171 (T): N 117.164 117.164 116.302 0.862 RESID 171 (T): C 175.757 175.757 176.545 -0.788 RESID 171 (T): CA 65.985 65.985 66.160 -0.175 RESID 171 (T): CB 67.866 67.866 68.643 -0.777 RESID 171 (T): H 7.593 7.593 7.858 -0.265 RESID 172 (L): N 122.652 122.652 122.534 0.118 RESID 172 (L): C 178.272 178.272 177.976 0.296 RESID 172 (L): CA 57.093 57.093 57.460 -0.367 RESID 172 (L): CB 41.061 41.061 41.406 -0.345 RESID 172 (L): H 7.822 7.822 8.044 -0.222 RESID 173 (R): N 116.836 116.836 118.044 -1.208 RESID 173 (R): C 177.861 177.861 177.607 0.254 RESID 173 (R): CA 57.454 57.454 58.311 -0.857 RESID 173 (R): CB 28.836 28.836 29.707 -0.871 RESID 173 (R): H 7.868 7.868 7.896 -0.028 RESID 174 (A): N 122.072 122.072 119.178 2.894 RESID 174 (A): C 178.754 178.754 177.244 1.510 RESID 174 (A): CA 53.140 53.140 52.309 0.831 RESID 174 (A): CB 17.696 17.696 19.104 -1.408 RESID 174 (A): H 7.502 7.502 7.256 0.246 RESID 175 (E): N 118.608 118.608 119.448 -0.840 RESID 175 (E): CA 56.862 56.862 55.522 1.340 RESID 175 (E): CB 29.061 29.061 30.544 -1.483 RESID 175 (E): H 7.891 7.891 7.350 0.541 RESID 176 (Q): C 176.010 176.010 174.651 1.359 RESID 176 (Q): CA 55.871 55.871 54.873 0.998 RESID 176 (Q): CB 27.612 27.612 27.038 0.574 RESID 177 (A): N 123.211 123.211 124.950 -1.739 RESID 177 (A): C 177.935 177.935 175.681 2.254 RESID 177 (A): CA 52.492 52.492 50.704 1.788 RESID 177 (A): CB 18.267 18.267 21.317 -3.050 RESID 177 (A): H 7.910 7.910 7.748 0.162 RESID 178 (S): N 114.405 114.405 114.646 -0.241 RESID 178 (S): C 174.829 174.829 176.462 -1.633 RESID 178 (S): CA 57.818 57.818 58.182 -0.364 RESID 178 (S): CB 63.324 63.324 64.316 -0.992 RESID 178 (S): H 8.050 8.050 8.425 -0.375 RESID 179 (Q): N 121.601 121.601 122.838 -1.237 RESID 179 (Q): CA 56.477 56.477 59.517 -3.039 RESID 179 (Q): CB 28.612 28.612 28.686 -0.075 RESID 179 (Q): H 8.387 8.387 9.049 -0.662 RESID 182 (K): C 177.038 177.038 178.831 -1.793 RESID 183 (N): N 119.440 119.440 118.906 0.534 RESID 183 (N): C 175.535 175.535 177.090 -1.555 RESID 183 (N): CA 53.510 53.510 56.060 -2.550 RESID 183 (N): CB 38.063 38.063 38.283 -0.220 RESID 183 (N): H 8.361 8.361 8.303 0.058 RESID 184 (A): N 123.874 123.874 122.118 1.756 RESID 184 (A): C 178.395 178.395 179.452 -1.057 RESID 184 (A): CA 53.252 53.252 55.083 -1.831 RESID 184 (A): CB 18.013 18.013 18.286 -0.273 RESID 184 (A): H 8.113 8.113 7.618 0.495 RESID 185 (A): N 122.374 122.374 121.248 1.126 RESID 185 (A): C 179.011 179.011 179.388 -0.377 RESID 185 (A): CA 52.991 52.991 55.584 -2.593 RESID 185 (A): CB 17.509 17.509 18.446 -0.937 RESID 185 (A): H 8.228 8.228 7.849 0.379 RESID 186 (T): N 114.868 114.868 111.387 3.481 RESID 186 (T): C 175.524 175.524 176.589 -1.065 RESID 186 (T): CA 64.805 64.805 65.904 -1.099 RESID 186 (T): CB 68.599 68.599 68.815 -0.216 RESID 186 (T): H 8.065 8.065 8.011 0.054 RESID 187 (E): N 120.429 120.429 121.080 -0.651 RESID 187 (E): C 177.966 177.966 177.767 0.199 RESID 187 (E): CA 59.121 59.121 58.603 0.518 RESID 187 (E): CB 28.388 28.388 30.289 -1.901 RESID 187 (E): H 8.501 8.501 8.155 0.346 RESID 188 (T): N 113.138 113.138 110.009 3.129 RESID 188 (T): C 176.432 176.432 175.873 0.559 RESID 188 (T): CA 64.518 64.518 63.366 1.152 RESID 188 (T): CB 68.412 68.412 70.463 -2.051 RESID 188 (T): H 7.655 7.655 8.181 -0.526 RESID 189 (L): N 123.675 123.675 124.831 -1.156 RESID 189 (L): C 177.464 177.464 177.708 -0.244 RESID 189 (L): CA 57.020 57.020 57.939 -0.919 RESID 189 (L): CB 41.061 41.061 41.750 -0.689 RESID 189 (L): H 7.774 7.774 7.774 0.000 RESID 190 (L): N 119.986 119.986 119.334 0.652 RESID 190 (L): C 180.380 180.380 177.877 2.503 RESID 190 (L): CA 57.020 57.020 57.343 -0.323 RESID 190 (L): CB 40.622 40.622 41.234 -0.612 RESID 190 (L): H 7.555 7.555 7.632 -0.077 RESID 191 (V): N 117.204 117.204 114.636 2.568 RESID 191 (V): C 177.419 177.419 178.823 -1.404 RESID 191 (V): CA 65.633 65.633 65.383 0.250 RESID 191 (V): CB 30.956 30.956 31.704 -0.749 RESID 191 (V): H 7.362 7.362 7.443 -0.081 RESID 192 (Q): N 117.410 117.410 121.347 -3.937 RESID 192 (Q): C 177.688 177.688 177.706 -0.018 RESID 192 (Q): CA 58.390 58.390 58.567 -0.177 RESID 192 (Q): CB 27.993 27.993 28.627 -0.634 RESID 192 (Q): H 7.833 7.833 8.571 -0.738 RESID 193 (N): N 115.828 115.828 115.265 0.563 RESID 193 (N): C 174.885 174.885 173.967 0.918 RESID 193 (N): CA 52.412 52.412 52.788 -0.376 RESID 193 (N): CB 37.762 37.762 39.216 -1.454 RESID 193 (N): H 7.754 7.754 8.441 -0.687 RESID 194 (A): N 124.973 124.973 122.655 2.318 RESID 194 (A): C 175.707 175.707 176.778 -1.071 RESID 194 (A): CA 51.299 51.299 51.932 -0.633 RESID 194 (A): CB 17.899 17.899 19.610 -1.712 RESID 194 (A): H 7.223 7.223 7.478 -0.255 RESID 195 (N): N 119.681 119.681 119.742 -0.061 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.234 -1.258 RESID 195 (N): CB 34.826 34.826 37.675 -2.849 RESID 195 (N): H 8.998 8.998 8.291 0.707 RESID 196 (P): C 178.957 178.957 178.181 0.776 RESID 196 (P): CA 66.313 66.313 66.034 0.279 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.224 -0.252 RESID 197 (D): C 179.114 179.114 178.263 0.851 RESID 197 (D): CA 56.882 56.882 56.287 0.595 RESID 197 (D): CB 40.323 40.323 40.742 -0.419 RESID 197 (D): H 7.626 7.626 9.200 -1.574 RESID 198 (C): N 116.920 116.920 119.998 -3.078 RESID 198 (C): C 176.548 176.548 176.004 0.544 RESID 198 (C): CA 63.112 63.112 61.539 1.573 RESID 198 (C): CB 27.065 27.065 27.723 -0.658 RESID 198 (C): H 8.484 8.484 7.980 0.504 RESID 199 (K): N 122.047 122.047 121.164 0.883 RESID 199 (K): C 178.115 178.115 178.576 -0.461 RESID 199 (K): CA 60.964 60.964 60.107 0.857 RESID 199 (K): CB 31.374 31.374 32.384 -1.010 RESID 199 (K): H 9.403 9.403 8.597 0.806 RESID 200 (T): N 113.368 113.368 112.652 0.716 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.408 -0.103 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.422 -1.250 RESID 202 (L): C 180.658 180.658 178.971 1.687 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.430 -0.443 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.409 0.955 RESID 203 (K): C 178.347 178.347 177.103 1.244 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.574 -1.870 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.029 -0.520 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.257 -1.691 RESID 205 (L): C 178.468 178.468 177.509 0.959 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.396 41.396 42.795 -1.399 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.528 -2.551 RESID 206 (G): C 171.732 171.732 175.015 -3.283 RESID 206 (G): CA 43.912 43.912 44.315 -0.403 RESID 206 (G): H 7.392 7.392 8.408 -1.016 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.980 3.010 RESID 208 (G): C 174.548 174.548 173.577 0.971 RESID 208 (G): CA 44.911 44.911 44.445 0.466 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 123.939 -0.268 RESID 209 (A): C 177.737 177.737 177.234 0.503 RESID 209 (A): CA 52.003 52.003 52.569 -0.566 RESID 209 (A): CB 18.649 18.649 19.656 -1.007 RESID 209 (A): H 7.060 7.060 7.612 -0.552 RESID 210 (T): N 113.573 113.573 117.106 -3.533 RESID 210 (T): C 175.876 175.876 175.707 0.169 RESID 210 (T): CA 59.969 59.969 61.065 -1.096 RESID 210 (T): CB 70.921 70.921 70.160 0.760 RESID 210 (T): H 8.509 8.509 8.195 0.314 RESID 211 (L): N 122.818 122.818 125.813 -2.995 RESID 211 (L): C 179.156 179.156 178.396 0.760 RESID 211 (L): CA 57.717 57.717 58.345 -0.628 RESID 211 (L): CB 40.094 40.094 41.509 -1.415 RESID 211 (L): H 8.808 8.808 8.731 0.077 RESID 212 (E): N 117.954 117.954 118.404 -0.450 RESID 212 (E): C 179.562 179.562 179.008 0.554 RESID 212 (E): CA 59.912 59.912 60.109 -0.197 RESID 212 (E): CB 28.175 28.175 28.854 -0.679 RESID 212 (E): H 8.486 8.486 8.944 -0.458 RESID 213 (E): N 120.923 120.923 119.159 1.764 RESID 213 (E): C 180.145 180.145 179.219 0.926 RESID 213 (E): CA 59.008 59.008 59.355 -0.347 RESID 213 (E): CB 28.702 28.702 29.329 -0.627 RESID 213 (E): H 7.686 7.686 7.446 0.240 RESID 214 (M): N 120.367 120.367 119.092 1.275 RESID 214 (M): C 177.479 177.479 178.397 -0.918 RESID 214 (M): CA 59.799 59.799 59.763 0.036 RESID 214 (M): CB 32.189 32.189 32.678 -0.489 RESID 214 (M): H 8.438 8.438 8.434 0.004 RESID 215 (M): N 117.265 117.265 119.325 -2.060 RESID 215 (M): C 179.727 179.727 178.147 1.580 RESID 215 (M): CA 58.940 58.940 58.586 0.354 RESID 215 (M): CB 31.807 31.807 32.107 -0.300 RESID 215 (M): H 8.680 8.680 8.402 0.278 RESID 216 (T): N 117.065 117.065 114.955 2.110 RESID 216 (T): C 176.723 176.723 177.258 -0.535 RESID 216 (T): CA 66.075 66.075 66.575 -0.500 RESID 216 (T): CB 68.120 68.120 68.617 -0.497 RESID 216 (T): H 8.238 8.238 7.987 0.251 RESID 217 (A): N 123.284 123.284 124.564 -1.280 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.524 -0.498 RESID 217 (A): H 7.900 7.900 8.175 -0.275 RESID 218 (C): N 111.318 111.318 116.320 -5.002 RESID 218 (C): C 175.569 175.569 174.054 1.515 RESID 218 (C): CA 59.945 59.945 57.890 2.055 RESID 218 (C): CB 27.627 27.627 28.199 -0.572 RESID 218 (C): H 7.318 7.318 7.660 -0.342 RESID 219 (Q): N 122.549 122.549 121.578 0.971 RESID 219 (Q): C 176.515 176.515 176.309 0.206 RESID 219 (Q): CA 57.863 57.863 57.309 0.553 RESID 219 (Q): CB 27.685 27.685 28.907 -1.222 RESID 219 (Q): H 7.437 7.437 7.429 0.008 RESID 220 (G): N 110.115 110.115 114.015 -3.900 RESID 220 (G): C 174.546 174.546 174.049 0.497 RESID 220 (G): CA 44.931 44.931 45.418 -0.487 RESID 220 (G): H 8.555 8.555 8.702 -0.147 N HA C CA CB H RESID 3 (V): -0.397 ----- -0.291 -1.831 -2.160 -0.108 RESID 4 (Q): 0.706 ----- 1.019 0.130 -0.807 -0.259 RESID 5 (N): 0.994 ----- 0.017 -3.438 -0.931 0.035 RESID 6 (L): -2.877 ----- 1.380 -0.253 -1.432 -0.469 RESID 7 (Q): -1.593 ----- -0.091 0.292 -0.412 -0.452 RESID 8 (G): 0.698 ----- 0.230 -0.062 ----- 0.471 RESID 9 (Q): 1.032 ----- -0.332 -1.203 -0.674 -0.185 RESID 10 (M): -1.533 ----- -0.057 -0.672 -0.698 -0.217 RESID 11 (V): -3.625 ----- -0.050 0.286 -1.632 0.047 RESID 12 (H): -1.271 ----- ----- 0.763 0.926 0.139 RESID 13 (Q): -0.898 ----- -0.006 -0.441 0.601 0.162 RESID 14 (A): -2.931 ----- 0.121 -0.540 -1.582 -0.096 RESID 15 (I): -0.342 ----- -1.857 -0.240 -0.673 -0.265 RESID 16 (S): 1.208 ----- -0.006 -0.873 -1.185 -0.023 RESID 17 (P): ----- ----- 0.619 -0.380 -0.711 ----- RESID 18 (R): -0.026 ----- 0.673 -0.134 -0.577 0.254 RESID 19 (T): 1.119 ----- -0.753 -1.121 -0.715 0.229 RESID 20 (L): 0.042 ----- -0.282 -0.773 -1.270 -0.457 RESID 21 (N): -1.277 ----- -0.112 -0.909 -0.550 0.177 RESID 22 (A): -1.225 ----- ----- -0.690 -0.720 -0.345 RESID 23 (W): ----- ----- -2.209 -2.099 -0.541 ----- RESID 24 (V): 0.042 ----- 0.411 0.004 -0.556 0.084 RESID 25 (K): -3.463 ----- 0.044 -1.043 -1.541 0.171 RESID 26 (V): ----- ----- -0.370 -1.191 ----- ----- RESID 27 (V): 1.626 ----- 1.223 -0.859 -0.933 -0.157 RESID 28 (E): 0.997 ----- -0.655 -0.519 -0.557 0.586 RESID 29 (E): -2.164 ----- -0.386 -0.087 -0.360 -0.043 RESID 30 (K): -4.136 ----- 0.942 0.882 1.524 -0.022 RESID 31 (A): 0.020 ----- -3.147 -2.127 -1.870 0.368 RESID 32 (F): -0.124 ----- 0.424 2.786 -1.582 -0.330 RESID 33 (S): -5.191 ----- -1.153 -0.316 0.242 -0.360 RESID 34 (P): ----- ----- 0.195 0.345 -0.997 ----- RESID 35 (E): 0.505 ----- -1.171 -0.651 0.294 -0.255 RESID 36 (V): -2.540 ----- -1.168 -1.528 -0.552 0.158 RESID 37 (I): -0.942 ----- 0.402 0.023 -1.434 -0.089 RESID 38 (P): ----- ----- 1.344 -1.048 -1.760 ----- RESID 39 (M): -0.768 ----- -1.099 0.052 -0.724 -0.591 RESID 40 (F): -0.129 ----- 1.455 -0.235 -1.258 -0.145 RESID 41 (S): 0.222 ----- 0.347 1.132 ----- 0.318 RESID 42 (A): -0.296 ----- 0.115 -0.285 -1.461 0.271 RESID 44 (S): 0.208 ----- 0.548 -0.055 -0.284 -0.200 RESID 45 (E): 1.956 ----- 0.561 0.206 -1.246 -0.176 RESID 46 (G): 3.535 ----- 0.559 0.176 ----- 0.637 RESID 47 (A): -4.630 ----- 1.202 0.660 -0.167 -0.090 RESID 48 (T): -6.657 ----- -0.105 -0.695 0.544 0.630 RESID 49 (P): ----- ----- -1.555 0.413 -1.929 ----- RESID 50 (Q): -0.827 ----- 0.912 0.688 0.076 0.109 RESID 51 (D): 0.070 ----- -0.809 -0.110 0.143 0.194 RESID 52 (L): 0.435 ----- -0.054 -0.352 -2.285 -0.276 RESID 53 (N): 0.721 ----- 0.523 -0.114 -1.753 0.216 RESID 54 (T): 2.159 ----- 0.247 -0.100 -1.199 0.361 RESID 55 (M): 0.090 ----- 0.093 0.379 -0.432 -0.078 RESID 56 (L): 0.046 ----- -0.116 -0.484 -1.185 0.471 RESID 57 (N): -1.010 ----- -0.254 -1.553 -1.168 -0.182 RESID 58 (T): -3.271 ----- -0.981 -1.631 -0.158 -0.349 RESID 59 (V): 5.050 ----- -1.012 2.034 -1.290 -0.213 RESID 60 (G): 2.641 ----- -0.840 -2.370 ----- 0.634 RESID 61 (G): 0.493 ----- -1.456 -1.077 ----- -0.188 RESID 62 (H): -2.775 ----- ----- -0.612 0.598 0.457 RESID 63 (Q): -4.849 ----- 1.109 0.322 -1.479 0.370 RESID 64 (A): 0.326 ----- 1.446 -0.548 -1.212 0.242 RESID 65 (A): 0.314 ----- -0.065 -0.580 -1.016 -0.288 RESID 66 (M): -3.016 ----- 1.392 -2.792 -2.897 -0.144 RESID 67 (Q): 1.271 ----- 0.182 -0.765 -1.921 -0.051 RESID 68 (M): 1.007 ----- 0.746 0.707 -0.155 -0.167 RESID 69 (L): 3.221 ----- -0.474 0.509 -0.429 -0.182 RESID 70 (K): -0.669 ----- 0.152 -0.849 -1.457 -0.042 RESID 71 (E): 1.312 ----- 0.114 -0.052 -0.792 0.234 RESID 72 (T): 0.364 ----- -0.529 -0.393 -0.577 0.075 RESID 73 (I): 0.881 ----- -0.760 -0.720 -0.881 -0.252 RESID 74 (N): -0.669 ----- 1.229 -0.952 -1.317 -0.357 RESID 75 (E): 2.098 ----- 0.815 -0.643 -1.051 0.063 RESID 76 (E): 2.094 ----- 0.970 -0.689 -2.306 -0.005 RESID 77 (A): 3.029 ----- -0.688 -0.433 -1.339 0.308 RESID 78 (A): -0.499 ----- 1.132 -0.399 -1.473 -0.236 RESID 79 (E): 1.987 ----- 0.102 -0.879 -1.256 -0.031 RESID 80 (W): -1.358 ----- 1.620 0.583 -0.873 -0.447 RESID 81 (D): 1.311 ----- 0.168 0.232 -1.435 -0.015 RESID 82 (R): 2.327 ----- -0.454 0.504 -0.431 0.367 RESID 83 (L): -0.549 ----- -0.457 -1.737 -0.760 -0.172 RESID 84 (H): 1.678 ----- ----- -0.067 -2.318 -0.132 RESID 85 (P): ----- ----- 0.427 0.228 -1.282 ----- RESID 86 (V): 1.038 ----- 0.932 -0.913 -0.253 -0.128 RESID 87 (H): -0.085 ----- ----- -0.068 -1.635 0.310 RESID 88 (A): -0.667 ----- -0.410 -0.689 -1.084 -0.073 RESID 89 (G): 0.179 ----- -1.704 -0.120 ----- -0.293 RESID 90 (P): ----- ----- 0.676 0.025 -1.227 ----- RESID 91 (I): 0.094 ----- -0.350 -0.047 -0.188 0.042 RESID 92 (A): 0.142 ----- -1.898 -0.868 -1.444 -0.101 RESID 93 (P): ----- ----- 0.983 -0.874 -1.246 ----- RESID 94 (G): 8.569 ----- 0.349 -0.041 ----- 0.477 RESID 95 (Q): 1.505 ----- 0.055 -0.189 -2.547 -0.101 RESID 96 (M): 1.319 ----- 0.629 0.028 -1.652 0.014 RESID 97 (R): -2.917 ----- -0.960 -1.698 -2.358 0.084 RESID 98 (E): -1.577 ----- -0.465 -1.032 -0.878 -0.089 RESID 99 (P): ----- ----- 0.845 0.206 ----- ----- RESID 100 (R): 1.720 ----- 0.001 -2.352 -2.126 1.149 RESID 101 (G): 7.918 ----- -0.016 0.641 ----- 2.368 RESID 102 (S): -0.465 ----- 1.118 -0.707 -1.004 0.777 RESID 103 (D): -0.464 ----- 1.716 -0.610 0.228 -0.045 RESID 104 (I): 7.077 ----- -3.804 1.290 -1.722 -0.093 RESID 105 (A): -5.697 ----- -0.328 -1.536 -1.551 -0.653 RESID 106 (G): -4.335 ----- -1.768 -0.816 ----- -0.373 RESID 107 (T): -1.351 ----- 1.228 -1.475 -0.745 0.235 RESID 108 (T): -5.411 ----- -0.705 -1.139 -0.909 -0.518 RESID 109 (S): -3.606 ----- 0.910 -3.588 1.206 -0.858 RESID 110 (T): -3.825 ----- 0.428 -2.483 0.551 0.457 RESID 111 (L): -2.763 ----- -0.060 -1.242 -1.534 0.141 RESID 112 (Q): -1.801 ----- 1.778 -0.586 -0.906 -0.644 RESID 113 (E): 2.513 ----- -1.291 -0.981 -0.376 -0.880 RESID 114 (Q): -1.388 ----- -0.535 0.210 -1.973 -0.266 RESID 115 (I): -1.594 ----- 1.406 0.192 -0.459 -0.071 RESID 116 (G): 3.318 ----- -0.722 -0.143 ----- -0.123 RESID 117 (W): -1.582 ----- 0.698 1.931 -2.450 0.155 RESID 118 (M): -1.150 ----- 0.112 0.434 0.898 0.089 RESID 119 (T): -4.321 ----- -0.762 -0.830 -0.114 -0.006 RESID 120 (H): 0.084 ----- ----- -0.285 -3.091 -0.599 RESID 121 (N): -0.668 ----- -1.253 -2.373 0.675 -0.363 RESID 123 (P): ----- ----- 1.237 0.469 -0.449 ----- RESID 124 (I): 0.568 ----- 1.574 0.663 -1.173 -0.384 RESID 125 (P): ----- ----- -0.091 0.377 -2.261 ----- RESID 126 (V): -2.819 ----- -0.638 -0.182 -0.830 0.916 RESID 127 (G): -1.833 ----- -0.923 -0.492 ----- -0.711 RESID 128 (E): -0.389 ----- 0.780 -1.161 -1.053 -0.083 RESID 129 (I): 1.442 ----- -1.149 -0.146 -0.501 0.059 RESID 130 (Y): -2.298 ----- 1.168 -4.658 -1.962 -0.468 RESID 131 (K): -2.716 ----- -0.845 0.215 -1.099 0.075 RESID 132 (R): -1.620 ----- 0.428 -0.127 -1.669 -0.327 RESID 133 (W): 3.742 ----- -0.590 -0.943 -0.105 0.289 RESID 134 (I): -0.352 ----- -0.047 -0.806 -0.546 0.450 RESID 135 (I): 1.555 ----- 0.379 0.386 -1.098 0.602 RESID 136 (L): 2.000 ----- 1.832 0.325 -1.094 -0.018 RESID 137 (G): 1.533 ----- -0.571 -0.038 ----- 0.115 RESID 138 (L): 0.551 ----- 0.203 -0.183 -0.602 1.008 RESID 139 (N): 0.199 ----- 0.372 0.009 0.188 0.284 RESID 140 (K): -0.859 ----- -0.125 1.047 -0.406 -0.065 RESID 141 (I): 0.009 ----- 0.711 -0.835 -0.696 -0.012 RESID 142 (V): -2.174 ----- 0.902 -0.934 -1.220 0.167 RESID 143 (R): -0.066 ----- -0.365 -0.843 -1.439 -0.507 RESID 144 (M): 0.520 ----- 0.060 -0.496 -1.873 0.024 RESID 145 (Y): 0.113 ----- 1.330 -1.815 1.013 -0.358 RESID 146 (S): 0.602 ----- ----- -0.522 -0.955 0.323 RESID 147 (P): ----- ----- 1.824 0.043 -2.006 ----- RESID 148 (T): -1.004 ----- 1.820 -0.024 -0.238 0.497 RESID 149 (S): -3.325 ----- 3.572 -1.468 0.332 -0.411 RESID 150 (I): 2.196 ----- 0.974 -0.611 -0.368 0.094 RESID 151 (L): -4.284 ----- 0.923 -1.476 -1.147 -0.933 RESID 152 (D): 3.926 ----- 0.238 0.650 1.187 -0.706 RESID 153 (I): -1.586 ----- -0.936 -1.229 -1.050 -0.120 RESID 154 (R): -1.661 ----- 0.709 -0.195 -1.024 0.238 RESID 155 (Q): 1.791 ----- 0.867 -0.785 -2.652 0.002 RESID 156 (G): 3.388 ----- -1.395 1.270 ----- 0.884 RESID 157 (P): ----- ----- -0.487 0.545 -2.427 ----- RESID 158 (K): -1.618 ----- -0.167 -1.685 -1.903 0.441 RESID 159 (E): 4.593 ----- -0.242 -0.625 0.611 -0.621 RESID 160 (P): ----- ----- 0.597 -0.237 -0.571 ----- RESID 161 (F): 3.405 ----- -0.112 0.138 -1.313 0.228 RESID 162 (R): -1.479 ----- -0.515 0.194 -0.046 0.694 RESID 163 (D): -0.938 ----- 0.500 0.133 -1.381 -0.822 RESID 164 (Y): 2.924 ----- -1.790 -1.875 -0.883 -0.078 RESID 165 (V): 1.566 ----- 0.099 -0.921 -0.573 0.219 RESID 166 (D): -1.539 ----- 0.204 -0.186 -0.173 -0.327 RESID 167 (R): -0.051 ----- 0.277 0.604 -0.024 -0.083 RESID 168 (F): 3.285 ----- 0.096 -0.186 -0.371 0.368 RESID 169 (Y): -2.749 ----- 1.601 1.012 -2.126 -0.130 RESID 170 (K): 1.535 ----- 0.490 -0.396 -0.901 -0.157 RESID 171 (T): 0.862 ----- -0.788 -0.175 -0.777 -0.265 RESID 172 (L): 0.118 ----- 0.296 -0.367 -0.345 -0.222 RESID 173 (R): -1.208 ----- 0.254 -0.857 -0.871 -0.028 RESID 174 (A): 2.894 ----- 1.510 0.831 -1.408 0.246 RESID 175 (E): -0.840 ----- ----- 1.340 -1.483 0.541 RESID 176 (Q): ----- ----- 1.359 0.998 0.574 ----- RESID 177 (A): -1.739 ----- 2.254 1.788 -3.050 0.162 RESID 178 (S): -0.241 ----- -1.633 -0.364 -0.992 -0.375 RESID 179 (Q): -1.237 ----- ----- -3.039 -0.075 -0.662 RESID 182 (K): ----- ----- -1.793 ----- ----- ----- RESID 183 (N): 0.534 ----- -1.555 -2.550 -0.220 0.058 RESID 184 (A): 1.756 ----- -1.057 -1.831 -0.273 0.495 RESID 185 (A): 1.126 ----- -0.377 -2.593 -0.937 0.379 RESID 186 (T): 3.481 ----- -1.065 -1.099 -0.216 0.054 RESID 187 (E): -0.651 ----- 0.199 0.518 -1.901 0.346 RESID 188 (T): 3.129 ----- 0.559 1.152 -2.051 -0.526 RESID 189 (L): -1.156 ----- -0.244 -0.919 -0.689 0.000 RESID 190 (L): 0.652 ----- 2.503 -0.323 -0.612 -0.077 RESID 191 (V): 2.568 ----- -1.404 0.250 -0.749 -0.081 RESID 192 (Q): -3.937 ----- -0.018 -0.177 -0.634 -0.738 RESID 193 (N): 0.563 ----- 0.918 -0.376 -1.454 -0.687 RESID 194 (A): 2.318 ----- -1.071 -0.633 -1.712 -0.255 RESID 195 (N): -0.061 ----- -2.384 -1.258 -2.849 0.707 RESID 196 (P): ----- ----- 0.776 0.279 -0.610 ----- RESID 197 (D): -0.252 ----- 0.851 0.595 -0.419 -1.574 RESID 198 (C): -3.078 ----- 0.544 1.573 -0.658 0.504 RESID 199 (K): 0.883 ----- -0.461 0.857 -1.010 0.806 RESID 200 (T): 0.716 ----- -0.140 0.457 -0.103 -0.188 RESID 201 (I): 0.998 ----- 0.118 -0.004 -0.585 -0.341 RESID 202 (L): -1.250 ----- 1.687 -0.627 -0.443 -0.082 RESID 203 (K): 0.955 ----- 1.244 0.393 -1.870 -0.047 RESID 204 (A): -0.520 ----- 1.203 1.149 -1.833 -0.343 RESID 205 (L): -1.691 ----- 0.959 1.777 -1.399 0.136 RESID 206 (G): -2.551 ----- -3.283 -0.403 ----- -1.016 RESID 207 (P): ----- ----- 0.508 -0.901 -1.159 ----- RESID 208 (G): 3.010 ----- 0.971 0.466 ----- 0.371 RESID 209 (A): -0.268 ----- 0.503 -0.566 -1.007 -0.552 RESID 210 (T): -3.533 ----- 0.169 -1.096 0.760 0.314 RESID 211 (L): -2.995 ----- 0.760 -0.628 -1.415 0.077 RESID 212 (E): -0.450 ----- 0.554 -0.197 -0.679 -0.458 RESID 213 (E): 1.764 ----- 0.926 -0.347 -0.627 0.240 RESID 214 (M): 1.275 ----- -0.918 0.036 -0.489 0.004 RESID 215 (M): -2.060 ----- 1.580 0.354 -0.300 0.278 RESID 216 (T): 2.110 ----- -0.535 -0.500 -0.497 0.251 RESID 217 (A): -1.280 ----- 0.992 -0.015 -0.498 -0.275 RESID 218 (C): -5.002 ----- 1.515 2.055 -0.572 -0.342 RESID 219 (Q): 0.971 ----- 0.206 0.553 -1.222 0.008 RESID 220 (G): -3.900 ----- 0.497 -0.487 ----- -0.147 DATA CS_STAT_INFO N RMS: 2.394 ppm Count: 196 Average Difference: 0.129 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.047 ppm Count: 206 Average Difference: -0.102 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 214 Average Difference: 0.365 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 196 Average Difference: 0.929 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 196 Average Difference: 0.011 +/- 0.435 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.092 4.699 RESID 2 (I): C 175.063 175.063 174.688 0.375 RESID 2 (I): CA 60.065 60.065 59.784 0.281 RESID 2 (I): CB 36.867 36.867 41.206 -4.339 RESID 2 (I): H 8.831 8.831 8.024 0.807 RESID 3 (V): N 123.354 123.354 123.744 -0.390 RESID 3 (V): C 173.617 173.617 173.907 -0.290 RESID 3 (V): CA 58.823 58.823 60.669 -1.846 RESID 3 (V): CB 34.329 34.329 36.496 -2.167 RESID 3 (V): H 8.860 8.860 8.978 -0.118 RESID 4 (Q): N 122.481 122.481 121.631 0.850 RESID 4 (Q): C 176.888 176.888 175.949 0.939 RESID 4 (Q): CA 54.550 54.550 54.402 0.148 RESID 4 (Q): CB 29.830 29.830 30.740 -0.910 RESID 4 (Q): H 8.296 8.296 8.566 -0.270 RESID 5 (N): N 124.947 124.947 123.968 0.979 RESID 5 (N): C 177.119 177.119 177.042 0.077 RESID 5 (N): CA 50.735 50.735 53.945 -3.210 RESID 5 (N): CB 38.044 38.044 38.857 -0.813 RESID 5 (N): H 8.826 8.826 8.815 0.011 RESID 6 (L): N 119.183 119.183 121.844 -2.661 RESID 6 (L): C 178.117 178.117 176.770 1.347 RESID 6 (L): CA 56.988 56.988 57.285 -0.297 RESID 6 (L): CB 40.486 40.486 41.907 -1.421 RESID 6 (L): H 8.105 8.105 8.524 -0.419 RESID 7 (Q): N 116.388 116.388 118.146 -1.758 RESID 7 (Q): C 176.227 176.227 176.307 -0.080 RESID 7 (Q): CA 55.791 55.791 55.474 0.317 RESID 7 (Q): CB 27.704 27.704 28.300 -0.596 RESID 7 (Q): H 7.501 7.501 7.967 -0.466 RESID 8 (G): N 108.183 108.183 107.466 0.717 RESID 8 (G): C 174.173 174.173 173.860 0.313 RESID 8 (G): CA 45.064 45.064 45.158 -0.094 RESID 8 (G): H 8.026 8.026 7.573 0.453 RESID 9 (Q): N 120.487 120.487 119.250 1.237 RESID 9 (Q): C 175.131 175.131 175.479 -0.348 RESID 9 (Q): CA 53.886 53.886 54.995 -1.109 RESID 9 (Q): CB 28.735 28.735 29.366 -0.631 RESID 9 (Q): H 7.851 7.851 8.016 -0.165 RESID 10 (M): N 121.210 121.210 122.642 -1.432 RESID 10 (M): C 175.932 175.932 176.020 -0.088 RESID 10 (M): CA 53.785 53.785 54.331 -0.546 RESID 10 (M): CB 30.347 30.347 31.034 -0.687 RESID 10 (M): H 8.400 8.400 8.625 -0.225 RESID 11 (V): N 120.416 120.416 123.991 -3.575 RESID 11 (V): C 174.205 174.205 174.189 0.016 RESID 11 (V): CA 59.235 59.235 58.958 0.277 RESID 11 (V): CB 34.596 34.596 36.272 -1.676 RESID 11 (V): H 9.040 9.040 8.991 0.049 RESID 12 (H): N 121.909 121.909 123.432 -1.523 RESID 12 (H): CA 56.870 56.870 55.617 1.253 RESID 12 (H): CB 31.668 31.668 30.766 0.902 RESID 12 (H): H 8.642 8.642 8.471 0.171 RESID 13 (Q): N 126.082 126.082 127.049 -0.967 RESID 13 (Q): C 173.720 173.720 173.510 0.210 RESID 13 (Q): CA 53.626 53.626 53.871 -0.245 RESID 13 (Q): CB 31.475 31.475 30.814 0.660 RESID 13 (Q): H 7.896 7.896 7.798 0.098 RESID 14 (A): N 125.781 125.781 128.409 -2.628 RESID 14 (A): C 178.131 178.131 177.975 0.156 RESID 14 (A): CA 51.739 51.739 52.221 -0.482 RESID 14 (A): CB 18.009 18.009 19.582 -1.573 RESID 14 (A): H 8.247 8.247 8.132 0.115 RESID 15 (I): N 121.877 121.877 122.212 -0.335 RESID 15 (I): C 174.650 174.650 176.520 -1.870 RESID 15 (I): CA 61.603 61.603 61.874 -0.271 RESID 15 (I): CB 37.613 37.613 38.294 -0.681 RESID 15 (I): H 8.202 8.202 8.485 -0.283 RESID 16 (S): N 123.697 123.697 122.470 1.227 RESID 16 (S): C 174.298 174.298 174.303 -0.005 RESID 16 (S): CA 55.836 55.836 56.696 -0.860 RESID 16 (S): CB 63.057 63.057 64.234 -1.177 RESID 16 (S): H 8.384 8.384 8.409 -0.025 RESID 17 (P): C 178.827 178.827 178.176 0.651 RESID 17 (P): CA 64.869 64.869 65.235 -0.366 RESID 17 (P): CB 31.142 31.142 31.847 -0.705 RESID 18 (R): N 116.504 116.504 116.481 0.023 RESID 18 (R): C 179.351 179.351 178.704 0.647 RESID 18 (R): CA 58.833 58.833 58.868 -0.035 RESID 18 (R): CB 28.926 28.926 29.423 -0.497 RESID 18 (R): H 7.897 7.897 7.639 0.258 RESID 19 (T): N 119.908 119.908 118.812 1.096 RESID 19 (T): C 175.817 175.817 176.570 -0.753 RESID 19 (T): CA 65.762 65.762 66.868 -1.106 RESID 19 (T): CB 67.762 67.762 68.475 -0.713 RESID 19 (T): H 7.618 7.618 7.384 0.234 RESID 20 (L): N 121.346 121.346 121.305 0.041 RESID 20 (L): C 178.591 178.591 178.859 -0.268 RESID 20 (L): CA 57.830 57.830 58.599 -0.769 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.413 -0.457 RESID 21 (N): N 116.331 116.331 117.611 -1.280 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.560 -0.881 RESID 21 (N): CB 37.657 37.657 38.202 -0.545 RESID 21 (N): H 8.517 8.517 8.339 0.178 RESID 22 (A): N 122.526 122.526 123.751 -1.225 RESID 22 (A): CA 54.428 54.428 55.112 -0.684 RESID 22 (A): CB 17.409 17.409 18.124 -0.715 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.106 -2.200 RESID 23 (W): CA 58.122 58.122 60.199 -2.077 RESID 23 (W): CB 29.341 29.341 29.885 -0.544 RESID 24 (V): N 118.480 118.480 118.397 0.083 RESID 24 (V): C 178.306 178.306 177.872 0.434 RESID 24 (V): CA 66.097 66.097 66.078 0.019 RESID 24 (V): CB 30.675 30.675 31.214 -0.539 RESID 24 (V): H 8.221 8.221 8.128 0.093 RESID 25 (K): N 118.035 118.035 121.483 -3.448 RESID 25 (K): C 178.704 178.704 178.631 0.073 RESID 25 (K): CA 58.386 58.386 59.423 -1.037 RESID 25 (K): CB 30.792 30.792 32.322 -1.530 RESID 25 (K): H 7.698 7.698 7.518 0.180 RESID 26 (V): C 177.469 177.469 177.817 -0.348 RESID 26 (V): CA 65.601 65.601 66.785 -1.184 RESID 27 (V): N 120.533 120.533 118.889 1.644 RESID 27 (V): C 179.017 179.017 177.762 1.255 RESID 27 (V): CA 65.302 65.302 66.134 -0.832 RESID 27 (V): CB 29.846 29.846 30.762 -0.915 RESID 27 (V): H 7.246 7.246 7.385 -0.139 RESID 28 (E): N 119.999 119.999 118.980 1.019 RESID 28 (E): C 178.548 178.548 179.177 -0.629 RESID 28 (E): CA 58.829 58.829 59.307 -0.478 RESID 28 (E): CB 28.996 28.996 29.530 -0.534 RESID 28 (E): H 8.163 8.163 7.551 0.612 RESID 29 (E): N 116.358 116.358 118.463 -2.105 RESID 29 (E): C 178.425 178.425 178.781 -0.356 RESID 29 (E): CA 58.042 58.042 58.102 -0.060 RESID 29 (E): CB 29.953 29.953 30.299 -0.346 RESID 29 (E): H 8.002 8.002 8.022 -0.020 RESID 30 (K): N 115.943 115.943 120.052 -4.109 RESID 30 (K): C 176.723 176.723 175.735 0.988 RESID 30 (K): CA 54.979 54.979 54.090 0.889 RESID 30 (K): CB 31.428 31.428 29.906 1.522 RESID 30 (K): H 8.310 8.310 8.308 0.002 RESID 31 (A): N 123.665 123.665 123.563 0.102 RESID 31 (A): C 174.015 174.015 177.041 -3.026 RESID 31 (A): CA 52.642 52.642 54.644 -2.002 RESID 31 (A): CB 16.588 16.588 18.253 -1.665 RESID 31 (A): H 7.781 7.781 7.348 0.433 RESID 32 (F): N 113.862 113.862 113.749 0.113 RESID 32 (F): C 174.661 174.661 174.271 0.390 RESID 32 (F): CA 57.609 57.609 54.691 2.917 RESID 32 (F): CB 36.578 36.578 37.939 -1.361 RESID 32 (F): H 7.179 7.179 7.254 -0.075 RESID 33 (S): N 114.864 114.864 119.767 -4.903 RESID 33 (S): C 173.330 173.330 174.793 -1.463 RESID 33 (S): CA 56.575 56.575 56.340 0.235 RESID 33 (S): CB 62.710 62.710 62.943 -0.233 RESID 33 (S): H 7.105 7.105 7.452 -0.347 RESID 34 (P): C 178.587 178.587 178.422 0.165 RESID 34 (P): CA 65.758 65.758 65.425 0.333 RESID 34 (P): CB 30.853 30.853 31.866 -1.013 RESID 35 (E): N 116.240 116.240 115.689 0.551 RESID 35 (E): C 177.344 177.344 178.480 -1.136 RESID 35 (E): CA 58.325 58.325 58.981 -0.656 RESID 35 (E): CB 28.896 28.896 28.660 0.235 RESID 35 (E): H 8.506 8.506 8.746 -0.240 RESID 36 (V): N 117.206 117.206 119.754 -2.548 RESID 36 (V): C 176.812 176.812 177.991 -1.179 RESID 36 (V): CA 64.643 64.643 66.154 -1.511 RESID 36 (V): CB 30.708 30.708 31.249 -0.541 RESID 36 (V): H 8.179 8.179 8.026 0.153 RESID 37 (I): N 119.576 119.576 120.520 -0.944 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.266 0.028 RESID 37 (I): CB 34.031 34.031 35.466 -1.435 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.870 1.338 RESID 38 (P): CA 64.991 64.991 66.023 -1.032 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.413 116.413 117.184 -0.771 RESID 39 (M): C 177.328 177.328 178.433 -1.105 RESID 39 (M): CA 57.774 57.774 57.497 0.277 RESID 39 (M): CB 31.107 31.107 31.769 -0.662 RESID 39 (M): H 7.024 7.024 7.610 -0.586 RESID 40 (F): N 120.989 120.989 121.119 -0.130 RESID 40 (F): C 178.739 178.739 177.307 1.432 RESID 40 (F): CA 61.458 61.458 61.667 -0.209 RESID 40 (F): CB 37.571 37.571 38.793 -1.222 RESID 40 (F): H 8.736 8.736 8.887 -0.151 RESID 41 (S): N 114.834 114.834 114.604 0.230 RESID 41 (S): C 175.784 175.784 175.441 0.343 RESID 41 (S): CA 61.979 61.979 60.854 1.125 RESID 41 (S): H 8.329 8.329 8.004 0.325 RESID 42 (A): N 122.458 122.458 122.747 -0.289 RESID 42 (A): C 180.324 180.324 180.209 0.115 RESID 42 (A): CA 54.372 54.372 54.657 -0.285 RESID 42 (A): CB 17.418 17.418 18.877 -1.459 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.413 0.255 RESID 44 (S): C 174.789 174.789 174.240 0.549 RESID 44 (S): CA 57.032 57.032 57.089 -0.057 RESID 44 (S): CB 62.801 62.801 63.071 -0.270 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.676 1.946 RESID 45 (E): C 178.227 178.227 177.676 0.551 RESID 45 (E): CA 57.752 57.752 57.549 0.203 RESID 45 (E): CB 28.288 28.288 29.536 -1.248 RESID 45 (E): H 7.015 7.015 7.193 -0.178 RESID 46 (G): N 115.828 115.828 112.305 3.523 RESID 46 (G): C 174.318 174.318 173.767 0.551 RESID 46 (G): CA 45.438 45.438 45.270 0.168 RESID 46 (G): H 9.212 9.212 8.579 0.633 RESID 47 (A): N 120.284 120.284 124.915 -4.631 RESID 47 (A): C 178.457 178.457 177.289 1.168 RESID 47 (A): CA 52.699 52.699 52.032 0.667 RESID 47 (A): CB 19.291 19.291 19.434 -0.143 RESID 47 (A): H 7.416 7.416 7.512 -0.096 RESID 48 (T): N 109.449 109.449 116.010 -6.561 RESID 48 (T): C 174.625 174.625 174.715 -0.090 RESID 48 (T): CA 59.499 59.499 60.277 -0.778 RESID 48 (T): CB 68.913 68.913 68.434 0.479 RESID 48 (T): H 8.718 8.718 8.042 0.676 RESID 49 (P): C 176.943 176.943 178.456 -1.513 RESID 49 (P): CA 66.751 66.751 66.394 0.357 RESID 49 (P): CB 29.736 29.736 31.608 -1.872 RESID 50 (Q): N 116.424 116.424 117.405 -0.981 RESID 50 (Q): C 178.919 178.919 177.883 1.036 RESID 50 (Q): CA 59.693 59.693 59.023 0.670 RESID 50 (Q): CB 28.084 28.084 27.956 0.129 RESID 50 (Q): H 8.342 8.342 7.914 0.428 RESID 51 (D): N 120.826 120.826 120.791 0.035 RESID 51 (D): C 178.224 178.224 179.026 -0.802 RESID 51 (D): CA 57.228 57.228 57.313 -0.085 RESID 51 (D): CB 40.617 40.617 40.447 0.170 RESID 51 (D): H 7.919 7.919 7.680 0.239 RESID 52 (L): N 120.317 120.317 119.786 0.531 RESID 52 (L): C 178.982 178.982 179.006 -0.024 RESID 52 (L): CA 57.690 57.690 58.069 -0.380 RESID 52 (L): CB 39.442 39.442 41.735 -2.293 RESID 52 (L): H 8.039 8.039 8.297 -0.258 RESID 53 (N): N 118.163 118.163 117.361 0.802 RESID 53 (N): C 178.149 178.149 177.563 0.586 RESID 53 (N): CA 56.040 56.040 56.046 -0.006 RESID 53 (N): CB 36.716 36.716 38.380 -1.664 RESID 53 (N): H 8.595 8.595 8.376 0.219 RESID 54 (T): N 120.183 120.183 118.090 2.093 RESID 54 (T): C 177.093 177.093 176.858 0.235 RESID 54 (T): CA 66.747 66.747 66.867 -0.120 RESID 54 (T): CB 67.605 67.605 68.789 -1.184 RESID 54 (T): H 8.362 8.362 7.987 0.375 RESID 55 (M): N 120.374 120.374 120.286 0.088 RESID 55 (M): C 179.477 179.477 179.385 0.092 RESID 55 (M): CA 59.922 59.922 59.547 0.375 RESID 55 (M): CB 32.091 32.091 32.533 -0.442 RESID 55 (M): H 7.905 7.905 7.979 -0.074 RESID 56 (L): N 121.034 121.034 120.941 0.093 RESID 56 (L): C 178.977 178.977 179.079 -0.102 RESID 56 (L): CA 57.690 57.690 58.169 -0.479 RESID 56 (L): CB 40.223 40.223 41.403 -1.180 RESID 56 (L): H 8.525 8.525 8.056 0.469 RESID 57 (N): N 116.447 116.447 117.470 -1.023 RESID 57 (N): C 177.102 177.102 177.311 -0.209 RESID 57 (N): CA 54.773 54.773 56.331 -1.558 RESID 57 (N): CB 37.490 37.490 38.636 -1.146 RESID 57 (N): H 8.375 8.375 8.559 -0.184 RESID 58 (T): N 111.724 111.724 115.067 -3.343 RESID 58 (T): C 174.958 174.958 175.922 -0.964 RESID 58 (T): CA 63.653 63.653 65.260 -1.607 RESID 58 (T): CB 68.986 68.986 69.132 -0.146 RESID 58 (T): H 7.483 7.483 7.825 -0.342 RESID 59 (V): N 120.153 120.153 115.099 5.054 RESID 59 (V): C 175.994 175.994 176.969 -0.975 RESID 59 (V): CA 62.564 62.564 60.491 2.073 RESID 59 (V): CB 30.523 30.523 31.775 -1.252 RESID 59 (V): H 7.307 7.307 7.500 -0.193 RESID 60 (G): N 113.309 113.309 110.663 2.646 RESID 60 (G): C 174.472 174.472 175.314 -0.842 RESID 60 (G): CA 44.892 44.892 47.249 -2.357 RESID 60 (G): H 8.197 8.197 7.548 0.649 RESID 61 (G): N 108.981 108.981 108.460 0.521 RESID 61 (G): C 173.931 173.931 175.415 -1.484 RESID 61 (G): CA 44.938 44.938 46.031 -1.093 RESID 61 (G): H 8.205 8.205 8.371 -0.166 RESID 62 (H): N 119.423 119.423 122.318 -2.895 RESID 62 (H): CA 55.375 55.375 56.091 -0.716 RESID 62 (H): CB 28.338 28.338 27.933 0.405 RESID 62 (H): H 8.249 8.249 7.800 0.449 RESID 63 (Q): N 120.112 120.112 125.035 -4.923 RESID 63 (Q): C 178.619 178.619 177.565 1.054 RESID 63 (Q): CA 60.016 60.016 59.666 0.350 RESID 63 (Q): CB 27.470 27.470 28.961 -1.491 RESID 63 (Q): H 8.312 8.312 7.929 0.383 RESID 64 (A): N 122.070 122.070 121.958 0.112 RESID 64 (A): C 180.645 180.645 179.302 1.343 RESID 64 (A): CA 54.363 54.363 54.929 -0.566 RESID 64 (A): CB 16.830 16.830 17.989 -1.159 RESID 64 (A): H 8.646 8.646 8.476 0.170 RESID 65 (A): N 122.101 122.101 121.865 0.236 RESID 65 (A): C 179.165 179.165 179.233 -0.068 RESID 65 (A): CA 54.323 54.323 54.907 -0.584 RESID 65 (A): CB 17.403 17.403 18.454 -1.051 RESID 65 (A): H 7.938 7.938 8.248 -0.310 RESID 66 (M): N 115.922 115.922 118.964 -3.042 RESID 66 (M): C 179.437 179.437 178.045 1.392 RESID 66 (M): CA 56.210 56.210 58.991 -2.781 RESID 66 (M): CB 29.680 29.680 32.568 -2.888 RESID 66 (M): H 8.328 8.328 8.483 -0.155 RESID 67 (Q): N 120.598 120.598 119.602 0.996 RESID 67 (Q): C 178.374 178.374 178.449 -0.075 RESID 67 (Q): CA 58.420 58.420 59.147 -0.727 RESID 67 (Q): CB 26.882 26.882 28.672 -1.790 RESID 67 (Q): H 8.174 8.174 8.146 0.028 RESID 68 (M): N 119.693 119.693 118.193 1.500 RESID 68 (M): C 179.669 179.669 179.061 0.608 RESID 68 (M): CA 58.406 58.406 57.497 0.909 RESID 68 (M): CB 31.717 31.717 31.981 -0.264 RESID 68 (M): H 7.557 7.557 7.740 -0.183 RESID 69 (L): N 123.248 123.248 120.045 3.203 RESID 69 (L): C 178.454 178.454 178.933 -0.479 RESID 69 (L): CA 58.521 58.521 58.020 0.501 RESID 69 (L): CB 40.712 40.712 41.152 -0.440 RESID 69 (L): H 8.287 8.287 8.480 -0.193 RESID 70 (K): N 119.528 119.528 120.422 -0.894 RESID 70 (K): C 178.891 178.891 178.706 0.185 RESID 70 (K): CA 59.369 59.369 60.341 -0.972 RESID 70 (K): CB 30.800 30.800 32.316 -1.516 RESID 70 (K): H 8.306 8.306 8.386 -0.080 RESID 71 (E): N 119.059 119.059 118.167 0.892 RESID 71 (E): C 179.464 179.464 179.259 0.205 RESID 71 (E): CA 59.103 59.103 59.381 -0.278 RESID 71 (E): CB 28.395 28.395 29.579 -1.185 RESID 71 (E): H 8.163 8.163 7.964 0.199 RESID 72 (T): N 117.976 117.976 117.393 0.583 RESID 72 (T): C 175.916 175.916 176.307 -0.391 RESID 72 (T): CA 66.907 66.907 67.325 -0.418 RESID 72 (T): CB 68.163 68.163 68.797 -0.634 RESID 72 (T): H 7.794 7.794 7.699 0.095 RESID 73 (I): N 122.293 122.293 121.873 0.420 RESID 73 (I): C 176.844 176.844 177.551 -0.707 RESID 73 (I): CA 65.347 65.347 65.587 -0.240 RESID 73 (I): CB 37.020 37.020 37.934 -0.914 RESID 73 (I): H 8.260 8.260 8.511 -0.251 RESID 74 (N): N 116.956 116.956 117.658 -0.702 RESID 74 (N): C 178.642 178.642 177.471 1.171 RESID 74 (N): CA 55.588 55.588 56.554 -0.966 RESID 74 (N): CB 37.023 37.023 38.352 -1.329 RESID 74 (N): H 8.165 8.165 8.528 -0.363 RESID 75 (E): N 122.128 122.128 120.283 1.845 RESID 75 (E): C 179.549 179.549 178.716 0.833 RESID 75 (E): CA 58.896 58.896 59.256 -0.360 RESID 75 (E): CB 28.408 28.408 29.374 -0.966 RESID 75 (E): H 7.915 7.915 7.865 0.050 RESID 76 (E): N 120.857 120.857 118.703 2.154 RESID 76 (E): C 179.419 179.419 178.470 0.949 RESID 76 (E): CA 57.647 57.647 58.251 -0.604 RESID 76 (E): CB 26.078 26.078 28.319 -2.241 RESID 76 (E): H 8.090 8.090 8.107 -0.017 RESID 77 (A): N 124.318 124.318 121.296 3.022 RESID 77 (A): C 178.886 178.886 179.593 -0.707 RESID 77 (A): CA 54.437 54.437 54.870 -0.433 RESID 77 (A): CB 16.640 16.640 17.980 -1.340 RESID 77 (A): H 8.246 8.246 7.938 0.308 RESID 78 (A): N 119.667 119.667 120.264 -0.597 RESID 78 (A): C 181.374 181.374 179.692 1.682 RESID 78 (A): CA 54.261 54.261 54.917 -0.656 RESID 78 (A): CB 16.777 16.777 18.264 -1.486 RESID 78 (A): H 7.439 7.439 7.640 -0.201 RESID 79 (E): N 121.472 121.472 118.603 2.869 RESID 79 (E): C 178.435 178.435 178.535 -0.100 RESID 79 (E): CA 58.099 58.099 58.681 -0.582 RESID 79 (E): CB 28.086 28.086 29.282 -1.196 RESID 79 (E): H 7.696 7.696 7.697 -0.001 RESID 80 (W): N 121.572 121.572 123.007 -1.435 RESID 80 (W): C 179.617 179.617 177.834 1.783 RESID 80 (W): CA 61.361 61.361 60.728 0.633 RESID 80 (W): CB 28.839 28.839 29.573 -0.734 RESID 80 (W): H 8.413 8.413 8.847 -0.434 RESID 81 (D): N 120.002 120.002 119.583 0.419 RESID 81 (D): C 178.558 178.558 178.155 0.403 RESID 81 (D): CA 57.136 57.136 56.817 0.319 RESID 81 (D): CB 38.951 38.951 40.462 -1.511 RESID 81 (D): H 8.161 8.161 8.193 -0.032 RESID 82 (R): N 121.010 121.010 119.042 1.968 RESID 82 (R): C 178.218 178.218 178.443 -0.225 RESID 82 (R): CA 58.773 58.773 57.958 0.815 RESID 82 (R): CB 29.605 29.605 29.867 -0.262 RESID 82 (R): H 7.766 7.766 7.357 0.409 RESID 83 (L): N 117.107 117.107 117.093 0.014 RESID 83 (L): C 176.303 176.303 176.759 -0.456 RESID 83 (L): CA 54.728 54.728 56.433 -1.705 RESID 83 (L): CB 41.570 41.570 42.469 -0.899 RESID 83 (L): H 7.525 7.525 7.708 -0.183 RESID 84 (H): N 117.358 117.358 115.696 1.662 RESID 84 (H): CA 52.667 52.667 52.614 0.053 RESID 84 (H): CB 26.492 26.492 28.682 -2.190 RESID 84 (H): H 7.603 7.603 7.678 -0.075 RESID 85 (P): C 177.121 177.121 176.600 0.521 RESID 85 (P): CA 62.693 62.693 62.446 0.247 RESID 85 (P): CB 30.970 30.970 32.307 -1.337 RESID 86 (V): N 121.059 121.059 120.133 0.926 RESID 86 (V): C 176.303 176.303 175.193 1.110 RESID 86 (V): CA 61.702 61.702 62.486 -0.784 RESID 86 (V): CB 31.957 31.957 32.271 -0.314 RESID 86 (V): H 8.126 8.126 8.234 -0.108 RESID 87 (H): N 125.415 125.415 125.294 0.121 RESID 87 (H): CA 55.425 55.425 55.502 -0.076 RESID 87 (H): CB 29.192 29.192 30.283 -1.091 RESID 87 (H): H 8.746 8.746 8.392 0.354 RESID 88 (A): N 127.648 127.648 127.798 -0.150 RESID 88 (A): C 177.480 177.480 177.753 -0.273 RESID 88 (A): CA 51.855 51.855 52.649 -0.794 RESID 88 (A): CB 18.400 18.400 19.317 -0.917 RESID 88 (A): H 8.377 8.377 8.555 -0.178 RESID 89 (G): N 109.302 109.302 108.858 0.444 RESID 89 (G): C 171.236 171.236 173.035 -1.799 RESID 89 (G): CA 43.948 43.948 43.998 -0.050 RESID 89 (G): H 7.929 7.929 8.182 -0.253 RESID 90 (P): C 176.953 176.953 176.196 0.757 RESID 90 (P): CA 62.511 62.511 62.607 -0.096 RESID 90 (P): CB 31.228 31.228 32.464 -1.236 RESID 91 (I): N 122.181 122.181 122.086 0.095 RESID 91 (I): C 175.776 175.776 176.101 -0.325 RESID 91 (I): CA 59.711 59.711 59.733 -0.022 RESID 91 (I): CB 37.679 37.679 37.869 -0.190 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.546 0.200 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.919 -0.865 RESID 92 (A): CB 17.059 17.059 18.511 -1.452 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.172 0.993 RESID 93 (P): CA 63.580 63.580 64.472 -0.892 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.868 8.407 RESID 94 (G): C 174.269 174.269 173.786 0.483 RESID 94 (G): CA 44.895 44.895 44.925 -0.030 RESID 94 (G): H 8.610 8.610 8.151 0.459 RESID 95 (Q): N 120.052 120.052 118.383 1.669 RESID 95 (Q): C 175.195 175.195 175.170 0.025 RESID 95 (Q): CA 54.175 54.175 54.194 -0.019 RESID 95 (Q): CB 28.925 28.925 31.319 -2.394 RESID 95 (Q): H 7.785 7.785 7.890 -0.105 RESID 96 (M): N 121.572 121.572 119.945 1.627 RESID 96 (M): C 176.072 176.072 175.380 0.692 RESID 96 (M): CA 54.297 54.297 54.190 0.107 RESID 96 (M): CB 33.491 33.491 34.867 -1.376 RESID 96 (M): H 8.414 8.414 8.337 0.077 RESID 97 (R): N 123.907 123.907 127.131 -3.224 RESID 97 (R): C 174.875 174.875 175.818 -0.943 RESID 97 (R): CA 54.851 54.851 56.665 -1.814 RESID 97 (R): CB 29.102 29.102 31.441 -2.339 RESID 97 (R): H 8.664 8.664 8.550 0.114 RESID 98 (E): N 123.482 123.482 124.698 -1.216 RESID 98 (E): C 174.698 174.698 175.238 -0.540 RESID 98 (E): CA 53.830 53.830 54.779 -0.949 RESID 98 (E): CB 28.870 28.870 29.761 -0.891 RESID 98 (E): H 8.642 8.642 8.756 -0.114 RESID 99 (P): C 177.311 177.311 176.500 0.811 RESID 99 (P): CA 62.255 62.255 62.045 0.210 RESID 100 (R): N 122.208 122.208 120.466 1.742 RESID 100 (R): C 178.541 178.541 178.477 0.064 RESID 100 (R): CA 52.801 52.801 55.158 -2.357 RESID 100 (R): CB 29.642 29.642 31.814 -2.172 RESID 100 (R): H 9.697 9.697 8.736 0.961 RESID 101 (G): N 117.170 117.170 109.239 7.931 RESID 101 (G): C 176.082 176.082 176.066 0.016 RESID 101 (G): CA 48.020 48.020 47.342 0.678 RESID 101 (G): H 11.573 11.573 9.270 2.303 RESID 102 (S): N 115.094 115.094 115.552 -0.458 RESID 102 (S): C 176.937 176.937 175.808 1.129 RESID 102 (S): CA 60.434 60.434 61.145 -0.711 RESID 102 (S): CB 61.273 61.273 62.272 -0.999 RESID 102 (S): H 9.196 9.196 8.421 0.775 RESID 103 (D): N 123.328 123.328 123.770 -0.442 RESID 103 (D): C 179.792 179.792 178.059 1.733 RESID 103 (D): CA 56.436 56.436 57.028 -0.592 RESID 103 (D): CB 40.620 40.620 40.370 0.250 RESID 103 (D): H 7.310 7.310 7.336 -0.026 RESID 104 (I): N 126.102 126.102 119.011 7.091 RESID 104 (I): C 172.720 172.720 176.501 -3.781 RESID 104 (I): CA 65.307 65.307 63.982 1.325 RESID 104 (I): CB 35.733 35.733 37.414 -1.681 RESID 104 (I): H 7.372 7.372 7.413 -0.041 RESID 105 (A): N 112.554 112.554 118.237 -5.683 RESID 105 (A): C 177.247 177.247 177.564 -0.317 RESID 105 (A): CA 50.100 50.100 51.625 -1.525 RESID 105 (A): CB 17.583 17.583 19.124 -1.541 RESID 105 (A): H 6.904 6.904 7.536 -0.632 RESID 106 (G): N 102.538 102.538 106.865 -4.327 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.737 -0.810 RESID 106 (G): H 6.898 6.898 7.258 -0.360 RESID 107 (T): N 113.544 113.544 114.891 -1.347 RESID 107 (T): C 177.016 177.016 175.788 1.228 RESID 107 (T): CA 63.516 63.516 64.988 -1.472 RESID 107 (T): CB 68.163 68.163 68.905 -0.742 RESID 107 (T): H 8.163 8.163 7.921 0.242 RESID 108 (T): N 106.573 106.573 111.983 -5.410 RESID 108 (T): C 173.268 173.268 173.977 -0.709 RESID 108 (T): CA 60.605 60.605 61.749 -1.144 RESID 108 (T): CB 68.841 68.841 69.748 -0.907 RESID 108 (T): H 7.075 7.075 7.588 -0.513 RESID 109 (S): N 112.536 112.536 116.142 -3.606 RESID 109 (S): C 174.094 174.094 173.200 0.894 RESID 109 (S): CA 53.701 53.701 57.302 -3.601 RESID 109 (S): CB 65.895 65.895 64.679 1.216 RESID 109 (S): H 7.060 7.060 7.914 -0.854 RESID 110 (T): N 113.004 113.004 116.850 -3.846 RESID 110 (T): C 175.876 175.876 175.448 0.428 RESID 110 (T): CA 59.162 59.162 61.636 -2.474 RESID 110 (T): CB 70.769 70.769 70.222 0.547 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.967 122.967 125.630 -2.663 RESID 111 (L): C 178.174 178.174 178.377 -0.203 RESID 111 (L): CA 56.860 56.860 57.985 -1.125 RESID 111 (L): CB 39.984 39.984 41.605 -1.621 RESID 111 (L): H 8.741 8.741 8.603 0.138 RESID 112 (Q): N 116.024 116.024 117.912 -1.888 RESID 112 (Q): C 179.694 179.694 178.058 1.636 RESID 112 (Q): CA 59.104 59.104 59.596 -0.492 RESID 112 (Q): CB 26.831 26.831 27.715 -0.884 RESID 112 (Q): H 8.081 8.081 8.697 -0.616 RESID 113 (E): N 121.141 121.141 118.991 2.150 RESID 113 (E): C 177.759 177.759 178.990 -1.231 RESID 113 (E): CA 58.358 58.358 59.434 -1.076 RESID 113 (E): CB 28.283 28.283 28.988 -0.705 RESID 113 (E): H 7.593 7.593 8.441 -0.848 RESID 114 (Q): N 118.198 118.198 119.511 -1.313 RESID 114 (Q): C 178.242 178.242 178.783 -0.541 RESID 114 (Q): CA 59.583 59.583 59.358 0.225 RESID 114 (Q): CB 26.944 26.944 28.903 -1.959 RESID 114 (Q): H 7.933 7.933 8.183 -0.250 RESID 115 (I): N 118.448 118.448 120.031 -1.583 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.155 65.155 64.944 0.211 RESID 115 (I): CB 37.279 37.279 37.709 -0.430 RESID 115 (I): H 8.568 8.568 8.623 -0.055 RESID 116 (G): N 111.302 111.302 107.986 3.316 RESID 116 (G): C 176.050 176.050 176.764 -0.714 RESID 116 (G): CA 46.771 46.771 46.906 -0.135 RESID 116 (G): H 8.091 8.091 8.208 -0.117 RESID 117 (W): N 121.876 121.876 123.437 -1.561 RESID 117 (W): C 178.942 178.942 178.239 0.703 RESID 117 (W): CA 61.621 61.621 59.683 1.938 RESID 117 (W): CB 26.857 26.857 29.291 -2.434 RESID 117 (W): H 8.199 8.199 8.034 0.165 RESID 118 (M): N 116.528 116.528 117.661 -1.133 RESID 118 (M): C 177.384 177.384 177.269 0.115 RESID 118 (M): CA 59.275 59.275 58.849 0.426 RESID 118 (M): CB 33.959 33.959 33.047 0.912 RESID 118 (M): H 8.442 8.442 8.341 0.101 RESID 119 (T): N 105.036 105.036 109.290 -4.254 RESID 119 (T): C 173.698 173.698 174.456 -0.758 RESID 119 (T): CA 60.667 60.667 61.506 -0.839 RESID 119 (T): CB 69.513 69.513 69.618 -0.105 RESID 119 (T): H 7.840 7.840 7.838 0.002 RESID 120 (H): N 123.828 123.828 123.739 0.089 RESID 120 (H): CA 56.865 56.865 57.022 -0.157 RESID 120 (H): CB 28.064 28.064 31.132 -3.068 RESID 120 (H): H 7.160 7.160 7.765 -0.605 RESID 121 (N): N 119.862 119.862 120.263 -0.401 RESID 121 (N): C 172.676 172.676 173.701 -1.025 RESID 121 (N): CA 48.832 48.832 50.946 -2.114 RESID 121 (N): CB 39.097 39.097 38.386 0.711 RESID 121 (N): H 7.310 7.310 7.318 -0.008 RESID 123 (P): C 177.534 177.534 176.279 1.255 RESID 123 (P): CA 63.741 63.741 63.401 0.340 RESID 123 (P): CB 31.775 31.775 32.218 -0.443 RESID 124 (I): N 122.925 122.925 122.365 0.560 RESID 124 (I): C 176.283 176.283 174.705 1.578 RESID 124 (I): CA 58.730 58.730 58.085 0.645 RESID 124 (I): CB 37.233 37.233 38.410 -1.177 RESID 124 (I): H 8.174 8.174 8.563 -0.389 RESID 125 (P): C 176.868 176.868 176.954 -0.086 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.045 -2.263 RESID 126 (V): N 116.272 116.272 119.093 -2.821 RESID 126 (V): C 176.584 176.584 177.217 -0.633 RESID 126 (V): CA 65.369 65.369 65.525 -0.156 RESID 126 (V): CB 29.835 29.835 30.648 -0.813 RESID 126 (V): H 8.968 8.968 8.041 0.927 RESID 127 (G): N 106.453 106.453 108.293 -1.840 RESID 127 (G): C 174.703 174.703 175.627 -0.924 RESID 127 (G): CA 46.759 46.759 47.243 -0.484 RESID 127 (G): H 7.649 7.649 8.355 -0.706 RESID 128 (E): N 121.659 121.659 122.057 -0.398 RESID 128 (E): C 179.564 179.564 178.795 0.769 RESID 128 (E): CA 57.803 57.803 58.972 -1.169 RESID 128 (E): CB 28.427 28.427 29.485 -1.058 RESID 128 (E): H 7.491 7.491 7.575 -0.084 RESID 129 (I): N 121.519 121.519 120.096 1.423 RESID 129 (I): C 176.160 176.160 177.338 -1.178 RESID 129 (I): CA 64.796 64.796 64.975 -0.180 RESID 129 (I): CB 37.048 37.048 37.618 -0.570 RESID 129 (I): H 7.994 7.994 7.952 0.042 RESID 130 (Y): N 117.160 117.160 119.486 -2.326 RESID 130 (Y): C 178.253 178.253 177.104 1.149 RESID 130 (Y): CA 55.169 55.169 59.843 -4.674 RESID 130 (Y): CB 35.832 35.832 37.796 -1.964 RESID 130 (Y): H 7.161 7.161 7.649 -0.488 RESID 131 (K): N 116.788 116.788 119.503 -2.715 RESID 131 (K): C 177.725 177.725 178.573 -0.848 RESID 131 (K): CA 59.987 59.987 59.769 0.218 RESID 131 (K): CB 31.065 31.065 32.167 -1.103 RESID 131 (K): H 7.892 7.892 7.822 0.070 RESID 132 (R): N 118.026 118.026 119.630 -1.604 RESID 132 (R): C 179.174 179.174 178.740 0.434 RESID 132 (R): CA 59.443 59.443 59.564 -0.121 RESID 132 (R): CB 28.352 28.352 30.021 -1.669 RESID 132 (R): H 7.443 7.443 7.779 -0.336 RESID 133 (W): N 122.221 122.221 118.587 3.634 RESID 133 (W): C 178.412 178.412 178.956 -0.544 RESID 133 (W): CA 57.964 57.964 58.863 -0.899 RESID 133 (W): CB 28.473 28.473 28.606 -0.133 RESID 133 (W): H 7.838 7.838 7.552 0.286 RESID 134 (I): N 119.651 119.651 120.005 -0.354 RESID 134 (I): C 178.206 178.206 178.263 -0.057 RESID 134 (I): CA 64.967 64.967 65.783 -0.816 RESID 134 (I): CB 36.899 36.899 37.456 -0.557 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.012 1.551 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.746 65.746 65.368 0.378 RESID 135 (I): CB 36.587 36.587 37.686 -1.099 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.909 2.001 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.040 0.322 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.216 -0.021 RESID 137 (G): N 108.300 108.300 106.761 1.539 RESID 137 (G): C 175.559 175.559 176.138 -0.579 RESID 137 (G): CA 47.114 47.114 47.159 -0.045 RESID 137 (G): H 8.104 8.104 7.994 0.110 RESID 138 (L): N 123.101 123.101 122.551 0.550 RESID 138 (L): C 178.850 178.850 178.632 0.218 RESID 138 (L): CA 57.568 57.568 57.744 -0.176 RESID 138 (L): CB 40.986 40.986 41.587 -0.602 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.852 117.852 117.664 0.188 RESID 139 (N): C 177.742 177.742 177.358 0.384 RESID 139 (N): CA 56.533 56.533 56.538 -0.004 RESID 139 (N): CB 38.540 38.540 38.358 0.182 RESID 139 (N): H 8.600 8.600 8.325 0.275 RESID 140 (K): N 119.693 119.693 120.520 -0.827 RESID 140 (K): C 178.941 178.941 179.064 -0.123 RESID 140 (K): CA 59.532 59.532 58.459 1.073 RESID 140 (K): CB 31.590 31.590 31.987 -0.397 RESID 140 (K): H 7.498 7.498 7.564 -0.066 RESID 141 (I): N 120.496 120.496 120.506 -0.010 RESID 141 (I): C 178.242 178.242 177.539 0.703 RESID 141 (I): CA 64.715 64.715 65.576 -0.861 RESID 141 (I): CB 37.361 37.361 38.073 -0.712 RESID 141 (I): H 7.830 7.830 7.847 -0.017 RESID 142 (V): N 118.907 118.907 121.039 -2.132 RESID 142 (V): C 178.837 178.837 177.701 1.136 RESID 142 (V): CA 65.073 65.073 66.447 -1.374 RESID 142 (V): CB 30.815 30.815 31.914 -1.099 RESID 142 (V): H 8.405 8.405 8.322 0.083 RESID 143 (R): N 118.053 118.053 117.386 0.667 RESID 143 (R): C 177.905 177.905 177.877 0.028 RESID 143 (R): CA 57.985 57.985 58.984 -0.999 RESID 143 (R): CB 29.022 29.022 30.220 -1.198 RESID 143 (R): H 7.497 7.497 7.997 -0.500 RESID 144 (M): N 117.938 117.938 117.700 0.238 RESID 144 (M): C 177.038 177.038 177.981 -0.943 RESID 144 (M): CA 57.002 57.002 58.051 -1.049 RESID 144 (M): CB 31.937 31.937 33.039 -1.102 RESID 144 (M): H 7.794 7.794 7.678 0.116 RESID 145 (Y): N 117.996 117.996 119.474 -1.478 RESID 145 (Y): C 175.823 175.823 175.694 0.129 RESID 145 (Y): CA 58.392 58.392 60.308 -1.916 RESID 145 (Y): CB 38.055 38.055 38.780 -0.725 RESID 145 (Y): H 7.957 7.957 7.908 0.049 RESID 146 (S): N 117.703 117.703 110.615 7.088 RESID 146 (S): CA 55.843 55.843 55.941 -0.098 RESID 146 (S): CB 62.819 62.819 64.579 -1.760 RESID 146 (S): H 7.816 7.816 7.643 0.173 RESID 147 (P): C 177.307 177.307 176.996 0.311 RESID 147 (P): CA 62.982 62.982 63.522 -0.540 RESID 147 (P): CB 31.105 31.105 32.242 -1.137 RESID 148 (T): N 114.189 114.189 113.813 0.376 RESID 148 (T): C 174.384 174.384 174.396 -0.012 RESID 148 (T): CA 61.754 61.754 61.853 -0.099 RESID 148 (T): CB 69.126 69.126 69.660 -0.534 RESID 148 (T): H 8.243 8.243 7.890 0.353 RESID 149 (S): N 118.039 118.039 115.494 2.545 RESID 149 (S): C 176.049 176.049 172.791 3.258 RESID 149 (S): CA 57.084 57.084 58.320 -1.236 RESID 149 (S): CB 63.773 63.773 64.982 -1.209 RESID 149 (S): H 8.209 8.209 8.448 -0.239 RESID 150 (I): N 123.218 123.218 123.992 -0.774 RESID 150 (I): C 175.838 175.838 175.526 0.312 RESID 150 (I): CA 61.409 61.409 62.623 -1.214 RESID 150 (I): CB 37.304 37.304 37.945 -0.641 RESID 150 (I): H 8.462 8.462 8.496 -0.034 RESID 151 (L): N 120.025 120.025 122.973 -2.948 RESID 151 (L): C 177.716 177.716 177.121 0.595 RESID 151 (L): CA 56.064 56.064 57.541 -1.477 RESID 151 (L): CB 40.557 40.557 42.064 -1.507 RESID 151 (L): H 7.571 7.571 8.314 -0.743 RESID 152 (D): N 116.908 116.908 113.993 2.915 RESID 152 (D): C 175.895 175.895 175.810 0.085 RESID 152 (D): CA 53.746 53.746 53.228 0.518 RESID 152 (D): CB 41.286 41.286 40.599 0.687 RESID 152 (D): H 7.630 7.630 8.455 -0.825 RESID 153 (I): N 122.319 122.319 123.516 -1.197 RESID 153 (I): C 173.853 173.853 174.739 -0.886 RESID 153 (I): CA 59.638 59.638 60.705 -1.067 RESID 153 (I): CB 34.747 34.747 35.743 -0.996 RESID 153 (I): H 7.403 7.403 7.773 -0.370 RESID 154 (R): N 124.387 124.387 127.730 -3.343 RESID 154 (R): C 175.827 175.827 175.108 0.719 RESID 154 (R): CA 53.765 53.765 54.324 -0.559 RESID 154 (R): CB 31.680 31.680 33.350 -1.670 RESID 154 (R): H 8.139 8.139 8.051 0.088 RESID 155 (Q): N 127.249 127.249 127.162 0.087 RESID 155 (Q): C 177.138 177.138 176.160 0.978 RESID 155 (Q): CA 55.402 55.402 56.347 -0.945 RESID 155 (Q): CB 26.369 26.369 29.221 -2.852 RESID 155 (Q): H 7.672 7.672 7.699 -0.027 RESID 156 (G): N 116.938 116.938 113.546 3.392 RESID 156 (G): C 173.487 173.487 174.843 -1.356 RESID 156 (G): CA 44.636 44.636 43.399 1.237 RESID 156 (G): H 9.758 9.758 9.094 0.664 RESID 157 (P): C 177.032 177.032 177.515 -0.483 RESID 157 (P): CA 65.230 65.230 64.693 0.537 RESID 157 (P): CB 29.734 29.734 32.159 -2.425 RESID 158 (K): N 115.461 115.461 117.057 -1.596 RESID 158 (K): C 175.647 175.647 175.820 -0.173 RESID 158 (K): CA 53.583 53.583 55.258 -1.675 RESID 158 (K): CB 31.253 31.253 33.166 -1.913 RESID 158 (K): H 8.450 8.450 8.003 0.447 RESID 159 (E): N 126.095 126.095 121.549 4.546 RESID 159 (E): C 174.613 174.613 174.834 -0.221 RESID 159 (E): CA 53.043 53.043 53.691 -0.648 RESID 159 (E): CB 30.960 30.960 30.350 0.610 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 176.967 0.598 RESID 160 (P): CA 62.981 62.981 63.229 -0.248 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.156 3.131 RESID 161 (F): C 176.802 176.802 176.866 -0.064 RESID 161 (F): CA 62.535 62.535 62.024 0.511 RESID 161 (F): CB 38.448 38.448 39.889 -1.442 RESID 161 (F): H 9.394 9.394 9.215 0.179 RESID 162 (R): N 116.012 116.012 117.892 -1.880 RESID 162 (R): C 177.306 177.306 177.954 -0.648 RESID 162 (R): CA 59.309 59.309 59.019 0.290 RESID 162 (R): CB 28.973 28.973 28.890 0.083 RESID 162 (R): H 8.971 8.971 8.644 0.327 RESID 163 (D): N 119.311 119.311 120.458 -1.147 RESID 163 (D): C 178.200 178.200 177.678 0.522 RESID 163 (D): CA 56.674 56.674 56.601 0.073 RESID 163 (D): CB 39.404 39.404 40.684 -1.280 RESID 163 (D): H 6.904 6.904 7.744 -0.840 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.619 -1.792 RESID 164 (Y): CA 59.022 59.022 60.882 -1.860 RESID 164 (Y): CB 37.334 37.334 38.222 -0.888 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.891 1.560 RESID 165 (V): C 177.809 177.809 177.709 0.100 RESID 165 (V): CA 65.890 65.890 66.814 -0.924 RESID 165 (V): CB 30.516 30.516 31.091 -0.575 RESID 165 (V): H 8.199 8.199 7.977 0.222 RESID 166 (D): N 117.911 117.911 119.449 -1.538 RESID 166 (D): C 178.810 178.810 178.603 0.207 RESID 166 (D): CA 57.211 57.211 57.400 -0.189 RESID 166 (D): CB 40.419 40.419 40.598 -0.179 RESID 166 (D): H 7.436 7.436 7.768 -0.332 RESID 167 (R): N 119.417 119.417 119.477 -0.060 RESID 167 (R): C 178.956 178.956 178.690 0.266 RESID 167 (R): CA 59.500 59.500 58.955 0.545 RESID 167 (R): CB 29.748 29.748 29.792 -0.044 RESID 167 (R): H 7.846 7.846 7.929 -0.083 RESID 168 (F): N 124.802 124.802 121.522 3.280 RESID 168 (F): C 177.173 177.173 177.088 0.085 RESID 168 (F): CA 61.738 61.738 61.904 -0.166 RESID 168 (F): CB 38.397 38.397 38.767 -0.370 RESID 168 (F): H 8.937 8.937 8.577 0.360 RESID 169 (Y): N 116.773 116.773 119.576 -2.803 RESID 169 (Y): C 178.933 178.933 177.302 1.631 RESID 169 (Y): CA 62.795 62.795 61.714 1.081 RESID 169 (Y): CB 36.463 36.463 38.588 -2.125 RESID 169 (Y): H 8.588 8.588 8.717 -0.129 RESID 170 (K): N 121.137 121.137 119.659 1.478 RESID 170 (K): C 179.460 179.460 178.970 0.490 RESID 170 (K): CA 59.469 59.469 59.837 -0.368 RESID 170 (K): CB 31.416 31.416 32.292 -0.876 RESID 170 (K): H 8.188 8.188 8.351 -0.163 RESID 171 (T): N 117.164 117.164 116.439 0.725 RESID 171 (T): C 175.757 175.757 176.557 -0.800 RESID 171 (T): CA 65.985 65.985 66.375 -0.390 RESID 171 (T): CB 67.866 67.866 68.733 -0.867 RESID 171 (T): H 7.593 7.593 7.854 -0.261 RESID 172 (L): N 122.652 122.652 122.372 0.280 RESID 172 (L): C 178.272 178.272 178.058 0.214 RESID 172 (L): CA 57.093 57.093 57.628 -0.535 RESID 172 (L): CB 41.061 41.061 41.466 -0.405 RESID 172 (L): H 7.822 7.822 8.090 -0.268 RESID 173 (R): N 116.836 116.836 117.762 -0.926 RESID 173 (R): C 177.861 177.861 177.737 0.124 RESID 173 (R): CA 57.454 57.454 57.788 -0.334 RESID 173 (R): CB 28.836 28.836 29.356 -0.520 RESID 173 (R): H 7.868 7.868 7.925 -0.057 RESID 174 (A): N 122.072 122.072 118.696 3.376 RESID 174 (A): C 178.754 178.754 177.308 1.446 RESID 174 (A): CA 53.140 53.140 52.276 0.864 RESID 174 (A): CB 17.696 17.696 19.137 -1.441 RESID 174 (A): H 7.502 7.502 7.239 0.263 RESID 175 (E): N 118.608 118.608 119.446 -0.838 RESID 175 (E): CA 56.862 56.862 55.544 1.318 RESID 175 (E): CB 29.061 29.061 30.569 -1.508 RESID 175 (E): H 7.891 7.891 7.366 0.525 RESID 176 (Q): C 176.010 176.010 174.686 1.324 RESID 176 (Q): CA 55.871 55.871 54.752 1.119 RESID 176 (Q): CB 27.612 27.612 26.915 0.697 RESID 177 (A): N 123.211 123.211 126.036 -2.825 RESID 177 (A): C 177.935 177.935 176.160 1.775 RESID 177 (A): CA 52.492 52.492 51.006 1.486 RESID 177 (A): CB 18.267 18.267 20.970 -2.703 RESID 177 (A): H 7.910 7.910 7.972 -0.062 RESID 178 (S): N 114.405 114.405 114.801 -0.396 RESID 178 (S): C 174.829 174.829 176.078 -1.249 RESID 178 (S): CA 57.818 57.818 58.344 -0.526 RESID 178 (S): CB 63.324 63.324 64.380 -1.056 RESID 178 (S): H 8.050 8.050 8.235 -0.185 RESID 179 (Q): N 121.601 121.601 122.944 -1.343 RESID 179 (Q): CA 56.477 56.477 59.169 -2.692 RESID 179 (Q): CB 28.612 28.612 28.853 -0.241 RESID 179 (Q): H 8.387 8.387 8.895 -0.508 RESID 182 (K): C 177.038 177.038 178.853 -1.815 RESID 183 (N): N 119.440 119.440 118.917 0.523 RESID 183 (N): C 175.535 175.535 177.110 -1.575 RESID 183 (N): CA 53.510 53.510 56.069 -2.559 RESID 183 (N): CB 38.063 38.063 38.296 -0.233 RESID 183 (N): H 8.361 8.361 8.321 0.040 RESID 184 (A): N 123.874 123.874 122.138 1.736 RESID 184 (A): C 178.395 178.395 179.467 -1.072 RESID 184 (A): CA 53.252 53.252 55.103 -1.851 RESID 184 (A): CB 18.013 18.013 18.309 -0.296 RESID 184 (A): H 8.113 8.113 7.639 0.474 RESID 185 (A): N 122.374 122.374 121.264 1.110 RESID 185 (A): C 179.011 179.011 179.402 -0.391 RESID 185 (A): CA 52.991 52.991 55.599 -2.608 RESID 185 (A): CB 17.509 17.509 18.462 -0.953 RESID 185 (A): H 8.228 8.228 7.869 0.359 RESID 186 (T): N 114.868 114.868 111.401 3.467 RESID 186 (T): C 175.524 175.524 176.604 -1.080 RESID 186 (T): CA 64.805 64.805 65.920 -1.115 RESID 186 (T): CB 68.599 68.599 68.826 -0.227 RESID 186 (T): H 8.065 8.065 8.025 0.040 RESID 187 (E): N 120.429 120.429 121.078 -0.649 RESID 187 (E): C 177.966 177.966 177.782 0.184 RESID 187 (E): CA 59.121 59.121 58.618 0.503 RESID 187 (E): CB 28.388 28.388 30.300 -1.912 RESID 187 (E): H 8.501 8.501 8.166 0.335 RESID 188 (T): N 113.138 113.138 110.016 3.122 RESID 188 (T): C 176.432 176.432 175.879 0.553 RESID 188 (T): CA 64.518 64.518 63.377 1.141 RESID 188 (T): CB 68.412 68.412 70.470 -2.058 RESID 188 (T): H 7.655 7.655 8.192 -0.537 RESID 189 (L): N 123.675 123.675 124.844 -1.169 RESID 189 (L): C 177.464 177.464 177.713 -0.249 RESID 189 (L): CA 57.020 57.020 57.941 -0.920 RESID 189 (L): CB 41.061 41.061 41.757 -0.696 RESID 189 (L): H 7.774 7.774 7.786 -0.012 RESID 190 (L): N 119.986 119.986 119.335 0.651 RESID 190 (L): C 180.380 180.380 177.873 2.507 RESID 190 (L): CA 57.020 57.020 57.344 -0.324 RESID 190 (L): CB 40.622 40.622 41.248 -0.626 RESID 190 (L): H 7.555 7.555 7.641 -0.086 RESID 191 (V): N 117.204 117.204 114.591 2.613 RESID 191 (V): C 177.419 177.419 178.819 -1.400 RESID 191 (V): CA 65.633 65.633 65.381 0.252 RESID 191 (V): CB 30.956 30.956 31.712 -0.756 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 121.455 -4.045 RESID 192 (Q): C 177.688 177.688 177.699 -0.011 RESID 192 (Q): CA 58.390 58.390 58.567 -0.177 RESID 192 (Q): CB 27.993 27.993 28.625 -0.631 RESID 192 (Q): H 7.833 7.833 8.573 -0.740 RESID 193 (N): N 115.828 115.828 115.331 0.497 RESID 193 (N): C 174.885 174.885 173.974 0.911 RESID 193 (N): CA 52.412 52.412 52.787 -0.375 RESID 193 (N): CB 37.762 37.762 39.192 -1.430 RESID 193 (N): H 7.754 7.754 8.446 -0.692 RESID 194 (A): N 124.973 124.973 122.755 2.218 RESID 194 (A): C 175.707 175.707 176.788 -1.081 RESID 194 (A): CA 51.299 51.299 51.928 -0.630 RESID 194 (A): CB 17.899 17.899 19.599 -1.700 RESID 194 (A): H 7.223 7.223 7.482 -0.259 RESID 195 (N): N 119.681 119.681 119.642 0.039 RESID 195 (N): C 172.979 172.979 175.327 -2.348 RESID 195 (N): CA 50.977 50.977 52.122 -1.145 RESID 195 (N): CB 34.826 34.826 37.489 -2.663 RESID 195 (N): H 8.998 8.998 8.365 0.633 RESID 196 (P): C 178.957 178.957 178.161 0.796 RESID 196 (P): CA 66.313 66.313 66.085 0.228 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.553 -0.581 RESID 197 (D): C 179.114 179.114 178.384 0.730 RESID 197 (D): CA 56.882 56.882 56.291 0.591 RESID 197 (D): CB 40.323 40.323 40.706 -0.383 RESID 197 (D): H 7.626 7.626 8.762 -1.136 RESID 198 (C): N 116.920 116.920 120.130 -3.210 RESID 198 (C): C 176.548 176.548 176.006 0.542 RESID 198 (C): CA 63.112 63.112 61.550 1.562 RESID 198 (C): CB 27.065 27.065 27.702 -0.637 RESID 198 (C): H 8.484 8.484 8.446 0.038 RESID 199 (K): N 122.047 122.047 121.172 0.875 RESID 199 (K): C 178.115 178.115 178.581 -0.466 RESID 199 (K): CA 60.964 60.964 60.112 0.852 RESID 199 (K): CB 31.374 31.374 32.383 -1.009 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.643 0.725 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.469 -1.297 RESID 202 (L): C 180.658 180.658 178.980 1.678 RESID 202 (L): CA 57.088 57.088 57.726 -0.638 RESID 202 (L): CB 40.987 40.987 41.424 -0.437 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.283 1.081 RESID 203 (K): C 178.347 178.347 177.125 1.222 RESID 203 (K): CA 58.297 58.297 57.889 0.408 RESID 203 (K): CB 30.704 30.704 32.598 -1.894 RESID 203 (K): H 8.407 8.407 8.446 -0.039 RESID 204 (A): N 120.509 120.509 120.986 -0.477 RESID 204 (A): C 178.811 178.811 177.616 1.195 RESID 204 (A): CA 52.929 52.929 51.779 1.150 RESID 204 (A): CB 17.493 17.493 19.329 -1.836 RESID 204 (A): H 7.076 7.076 7.418 -0.342 RESID 205 (L): N 118.566 118.566 120.272 -1.706 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.116 1.774 RESID 205 (L): CB 41.396 41.396 42.803 -1.407 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.540 -2.563 RESID 206 (G): C 171.732 171.732 175.023 -3.291 RESID 206 (G): CA 43.912 43.912 44.327 -0.415 RESID 206 (G): H 7.392 7.392 8.389 -0.997 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.924 -0.907 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.983 3.007 RESID 208 (G): C 174.548 174.548 173.577 0.971 RESID 208 (G): CA 44.911 44.911 44.446 0.465 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.126 -0.455 RESID 209 (A): C 177.737 177.737 177.327 0.410 RESID 209 (A): CA 52.003 52.003 52.510 -0.507 RESID 209 (A): CB 18.649 18.649 19.718 -1.069 RESID 209 (A): H 7.060 7.060 7.609 -0.549 RESID 210 (T): N 113.573 113.573 117.199 -3.626 RESID 210 (T): C 175.876 175.876 175.727 0.149 RESID 210 (T): CA 59.969 59.969 61.079 -1.110 RESID 210 (T): CB 70.921 70.921 70.165 0.756 RESID 210 (T): H 8.509 8.509 8.239 0.270 RESID 211 (L): N 122.818 122.818 125.722 -2.904 RESID 211 (L): C 179.156 179.156 178.327 0.829 RESID 211 (L): CA 57.717 57.717 58.379 -0.662 RESID 211 (L): CB 40.094 40.094 41.517 -1.423 RESID 211 (L): H 8.808 8.808 8.730 0.078 RESID 212 (E): N 117.954 117.954 118.413 -0.459 RESID 212 (E): C 179.562 179.562 178.968 0.594 RESID 212 (E): CA 59.912 59.912 60.108 -0.195 RESID 212 (E): CB 28.175 28.175 28.837 -0.662 RESID 212 (E): H 8.486 8.486 8.957 -0.471 RESID 213 (E): N 120.923 120.923 119.717 1.206 RESID 213 (E): C 180.145 180.145 179.245 0.900 RESID 213 (E): CA 59.008 59.008 59.134 -0.126 RESID 213 (E): CB 28.702 28.702 29.345 -0.643 RESID 213 (E): H 7.686 7.686 7.458 0.228 RESID 214 (M): N 120.367 120.367 119.100 1.267 RESID 214 (M): C 177.479 177.479 178.418 -0.939 RESID 214 (M): CA 59.799 59.799 59.697 0.102 RESID 214 (M): CB 32.189 32.189 32.634 -0.445 RESID 214 (M): H 8.438 8.438 8.440 -0.002 RESID 215 (M): N 117.265 117.265 118.968 -1.703 RESID 215 (M): C 179.727 179.727 178.389 1.338 RESID 215 (M): CA 58.940 58.940 57.265 1.675 RESID 215 (M): CB 31.807 31.807 31.520 0.287 RESID 215 (M): H 8.680 8.680 8.434 0.246 RESID 216 (T): N 117.065 117.065 114.474 2.591 RESID 216 (T): C 176.723 176.723 177.054 -0.331 RESID 216 (T): CA 66.075 66.075 66.629 -0.554 RESID 216 (T): CB 68.120 68.120 68.748 -0.628 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.560 -1.276 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.447 -0.019 RESID 217 (A): CB 18.026 18.026 18.517 -0.491 RESID 217 (A): H 7.900 7.900 8.173 -0.273 RESID 218 (C): N 111.318 111.318 116.374 -5.056 RESID 218 (C): C 175.569 175.569 174.052 1.517 RESID 218 (C): CA 59.945 59.945 57.925 2.020 RESID 218 (C): CB 27.627 27.627 28.220 -0.593 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.558 0.991 RESID 219 (Q): C 176.515 176.515 176.589 -0.074 RESID 219 (Q): CA 57.863 57.863 57.444 0.419 RESID 219 (Q): CB 27.685 27.685 28.904 -1.220 RESID 219 (Q): H 7.437 7.437 7.319 0.118 RESID 220 (G): N 110.115 110.115 113.932 -3.817 RESID 220 (G): C 174.546 174.546 173.971 0.575 RESID 220 (G): CA 44.931 44.931 45.444 -0.513 RESID 220 (G): H 8.555 8.555 8.697 -0.142 N HA C CA CB H RESID 3 (V): -0.390 ----- -0.290 -1.846 -2.167 -0.118 RESID 4 (Q): 0.850 ----- 0.939 0.148 -0.910 -0.270 RESID 5 (N): 0.979 ----- 0.077 -3.210 -0.813 0.011 RESID 6 (L): -2.661 ----- 1.347 -0.297 -1.421 -0.419 RESID 7 (Q): -1.758 ----- -0.080 0.317 -0.596 -0.466 RESID 8 (G): 0.717 ----- 0.313 -0.094 ----- 0.453 RESID 9 (Q): 1.237 ----- -0.348 -1.109 -0.631 -0.165 RESID 10 (M): -1.432 ----- -0.088 -0.546 -0.687 -0.225 RESID 11 (V): -3.575 ----- 0.016 0.277 -1.676 0.049 RESID 12 (H): -1.523 ----- ----- 1.253 0.902 0.171 RESID 13 (Q): -0.967 ----- 0.210 -0.245 0.660 0.098 RESID 14 (A): -2.628 ----- 0.156 -0.482 -1.573 0.115 RESID 15 (I): -0.335 ----- -1.870 -0.271 -0.681 -0.283 RESID 16 (S): 1.227 ----- -0.005 -0.860 -1.177 -0.025 RESID 17 (P): ----- ----- 0.651 -0.366 -0.705 ----- RESID 18 (R): 0.023 ----- 0.647 -0.035 -0.497 0.258 RESID 19 (T): 1.096 ----- -0.753 -1.106 -0.713 0.234 RESID 20 (L): 0.041 ----- -0.268 -0.769 -1.269 -0.457 RESID 21 (N): -1.280 ----- -0.107 -0.881 -0.545 0.178 RESID 22 (A): -1.225 ----- ----- -0.684 -0.715 -0.341 RESID 23 (W): ----- ----- -2.200 -2.077 -0.544 ----- RESID 24 (V): 0.083 ----- 0.434 0.019 -0.539 0.093 RESID 25 (K): -3.448 ----- 0.073 -1.037 -1.530 0.180 RESID 26 (V): ----- ----- -0.348 -1.184 ----- ----- RESID 27 (V): 1.644 ----- 1.255 -0.832 -0.915 -0.139 RESID 28 (E): 1.019 ----- -0.629 -0.478 -0.534 0.612 RESID 29 (E): -2.105 ----- -0.356 -0.060 -0.346 -0.020 RESID 30 (K): -4.109 ----- 0.988 0.889 1.522 0.002 RESID 31 (A): 0.102 ----- -3.026 -2.002 -1.665 0.433 RESID 32 (F): 0.113 ----- 0.390 2.917 -1.361 -0.075 RESID 33 (S): -4.903 ----- -1.463 0.235 -0.233 -0.347 RESID 34 (P): ----- ----- 0.165 0.333 -1.013 ----- RESID 35 (E): 0.551 ----- -1.136 -0.656 0.235 -0.240 RESID 36 (V): -2.548 ----- -1.179 -1.511 -0.541 0.153 RESID 37 (I): -0.944 ----- 0.402 0.028 -1.435 -0.089 RESID 38 (P): ----- ----- 1.338 -1.032 -1.757 ----- RESID 39 (M): -0.771 ----- -1.105 0.277 -0.662 -0.586 RESID 40 (F): -0.130 ----- 1.432 -0.209 -1.222 -0.151 RESID 41 (S): 0.230 ----- 0.343 1.125 ----- 0.325 RESID 42 (A): -0.289 ----- 0.115 -0.285 -1.459 0.274 RESID 44 (S): 0.255 ----- 0.549 -0.057 -0.270 -0.200 RESID 45 (E): 1.946 ----- 0.551 0.203 -1.248 -0.178 RESID 46 (G): 3.523 ----- 0.551 0.168 ----- 0.633 RESID 47 (A): -4.631 ----- 1.168 0.667 -0.143 -0.096 RESID 48 (T): -6.561 ----- -0.090 -0.778 0.479 0.676 RESID 49 (P): ----- ----- -1.513 0.357 -1.872 ----- RESID 50 (Q): -0.981 ----- 1.036 0.670 0.129 0.428 RESID 51 (D): 0.035 ----- -0.802 -0.085 0.170 0.239 RESID 52 (L): 0.531 ----- -0.024 -0.380 -2.293 -0.258 RESID 53 (N): 0.802 ----- 0.586 -0.006 -1.664 0.219 RESID 54 (T): 2.093 ----- 0.235 -0.120 -1.184 0.375 RESID 55 (M): 0.088 ----- 0.092 0.375 -0.442 -0.074 RESID 56 (L): 0.093 ----- -0.102 -0.479 -1.180 0.469 RESID 57 (N): -1.023 ----- -0.209 -1.558 -1.146 -0.184 RESID 58 (T): -3.343 ----- -0.964 -1.607 -0.146 -0.342 RESID 59 (V): 5.054 ----- -0.975 2.073 -1.252 -0.193 RESID 60 (G): 2.646 ----- -0.842 -2.357 ----- 0.649 RESID 61 (G): 0.521 ----- -1.484 -1.093 ----- -0.166 RESID 62 (H): -2.895 ----- ----- -0.716 0.405 0.449 RESID 63 (Q): -4.923 ----- 1.054 0.350 -1.491 0.383 RESID 64 (A): 0.112 ----- 1.343 -0.566 -1.159 0.170 RESID 65 (A): 0.236 ----- -0.068 -0.584 -1.051 -0.310 RESID 66 (M): -3.042 ----- 1.392 -2.781 -2.888 -0.155 RESID 67 (Q): 0.996 ----- -0.075 -0.727 -1.790 0.028 RESID 68 (M): 1.500 ----- 0.608 0.909 -0.264 -0.183 RESID 69 (L): 3.203 ----- -0.479 0.501 -0.440 -0.193 RESID 70 (K): -0.894 ----- 0.185 -0.972 -1.516 -0.080 RESID 71 (E): 0.892 ----- 0.205 -0.278 -1.185 0.199 RESID 72 (T): 0.583 ----- -0.391 -0.418 -0.634 0.095 RESID 73 (I): 0.420 ----- -0.707 -0.240 -0.914 -0.251 RESID 74 (N): -0.702 ----- 1.171 -0.966 -1.329 -0.363 RESID 75 (E): 1.845 ----- 0.833 -0.360 -0.966 0.050 RESID 76 (E): 2.154 ----- 0.949 -0.604 -2.241 -0.017 RESID 77 (A): 3.022 ----- -0.707 -0.433 -1.340 0.308 RESID 78 (A): -0.597 ----- 1.682 -0.656 -1.486 -0.201 RESID 79 (E): 2.869 ----- -0.100 -0.582 -1.196 -0.001 RESID 80 (W): -1.435 ----- 1.783 0.633 -0.734 -0.434 RESID 81 (D): 0.419 ----- 0.403 0.319 -1.511 -0.032 RESID 82 (R): 1.968 ----- -0.225 0.815 -0.262 0.409 RESID 83 (L): 0.014 ----- -0.456 -1.705 -0.899 -0.183 RESID 84 (H): 1.662 ----- ----- 0.053 -2.190 -0.075 RESID 85 (P): ----- ----- 0.521 0.247 -1.337 ----- RESID 86 (V): 0.926 ----- 1.110 -0.784 -0.314 -0.108 RESID 87 (H): 0.121 ----- ----- -0.076 -1.091 0.354 RESID 88 (A): -0.150 ----- -0.273 -0.794 -0.917 -0.178 RESID 89 (G): 0.444 ----- -1.799 -0.050 ----- -0.253 RESID 90 (P): ----- ----- 0.757 -0.096 -1.236 ----- RESID 91 (I): 0.095 ----- -0.325 -0.022 -0.190 0.042 RESID 92 (A): 0.200 ----- -1.900 -0.865 -1.452 -0.102 RESID 93 (P): ----- ----- 0.993 -0.892 -1.247 ----- RESID 94 (G): 8.407 ----- 0.483 -0.030 ----- 0.459 RESID 95 (Q): 1.669 ----- 0.025 -0.019 -2.394 -0.105 RESID 96 (M): 1.627 ----- 0.692 0.107 -1.376 0.077 RESID 97 (R): -3.224 ----- -0.943 -1.814 -2.339 0.114 RESID 98 (E): -1.216 ----- -0.540 -0.949 -0.891 -0.114 RESID 99 (P): ----- ----- 0.811 0.210 ----- ----- RESID 100 (R): 1.742 ----- 0.064 -2.357 -2.172 0.961 RESID 101 (G): 7.931 ----- 0.016 0.678 ----- 2.303 RESID 102 (S): -0.458 ----- 1.129 -0.711 -0.999 0.775 RESID 103 (D): -0.442 ----- 1.733 -0.592 0.250 -0.026 RESID 104 (I): 7.091 ----- -3.781 1.325 -1.681 -0.041 RESID 105 (A): -5.683 ----- -0.317 -1.525 -1.541 -0.632 RESID 106 (G): -4.327 ----- -1.763 -0.810 ----- -0.360 RESID 107 (T): -1.347 ----- 1.228 -1.472 -0.742 0.242 RESID 108 (T): -5.410 ----- -0.709 -1.144 -0.907 -0.513 RESID 109 (S): -3.606 ----- 0.894 -3.601 1.216 -0.854 RESID 110 (T): -3.846 ----- 0.428 -2.474 0.547 0.461 RESID 111 (L): -2.663 ----- -0.203 -1.125 -1.621 0.138 RESID 112 (Q): -1.888 ----- 1.636 -0.492 -0.884 -0.616 RESID 113 (E): 2.150 ----- -1.231 -1.076 -0.705 -0.848 RESID 114 (Q): -1.313 ----- -0.541 0.225 -1.959 -0.250 RESID 115 (I): -1.583 ----- 1.407 0.211 -0.430 -0.055 RESID 116 (G): 3.316 ----- -0.714 -0.135 ----- -0.117 RESID 117 (W): -1.561 ----- 0.703 1.938 -2.434 0.165 RESID 118 (M): -1.133 ----- 0.115 0.426 0.912 0.101 RESID 119 (T): -4.254 ----- -0.758 -0.839 -0.105 0.002 RESID 120 (H): 0.089 ----- ----- -0.157 -3.068 -0.605 RESID 121 (N): -0.401 ----- -1.025 -2.114 0.711 -0.008 RESID 123 (P): ----- ----- 1.255 0.340 -0.443 ----- RESID 124 (I): 0.560 ----- 1.578 0.645 -1.177 -0.389 RESID 125 (P): ----- ----- -0.086 0.382 -2.263 ----- RESID 126 (V): -2.821 ----- -0.633 -0.156 -0.813 0.927 RESID 127 (G): -1.840 ----- -0.924 -0.484 ----- -0.706 RESID 128 (E): -0.398 ----- 0.769 -1.169 -1.058 -0.084 RESID 129 (I): 1.423 ----- -1.178 -0.180 -0.570 0.042 RESID 130 (Y): -2.326 ----- 1.149 -4.674 -1.964 -0.488 RESID 131 (K): -2.715 ----- -0.848 0.218 -1.103 0.070 RESID 132 (R): -1.604 ----- 0.434 -0.121 -1.669 -0.336 RESID 133 (W): 3.634 ----- -0.544 -0.899 -0.133 0.286 RESID 134 (I): -0.354 ----- -0.057 -0.816 -0.557 0.445 RESID 135 (I): 1.551 ----- 0.373 0.378 -1.099 0.596 RESID 136 (L): 2.001 ----- 1.825 0.322 -1.096 -0.021 RESID 137 (G): 1.539 ----- -0.579 -0.045 ----- 0.110 RESID 138 (L): 0.550 ----- 0.218 -0.176 -0.602 1.007 RESID 139 (N): 0.188 ----- 0.384 -0.004 0.182 0.275 RESID 140 (K): -0.827 ----- -0.123 1.073 -0.397 -0.066 RESID 141 (I): -0.010 ----- 0.703 -0.861 -0.712 -0.017 RESID 142 (V): -2.132 ----- 1.136 -1.374 -1.099 0.083 RESID 143 (R): 0.667 ----- 0.028 -0.999 -1.198 -0.500 RESID 144 (M): 0.238 ----- -0.943 -1.049 -1.102 0.116 RESID 145 (Y): -1.478 ----- 0.129 -1.916 -0.725 0.049 RESID 146 (S): 7.088 ----- ----- -0.098 -1.760 0.173 RESID 147 (P): ----- ----- 0.311 -0.540 -1.137 ----- RESID 148 (T): 0.376 ----- -0.012 -0.099 -0.534 0.353 RESID 149 (S): 2.545 ----- 3.258 -1.236 -1.209 -0.239 RESID 150 (I): -0.774 ----- 0.312 -1.214 -0.641 -0.034 RESID 151 (L): -2.948 ----- 0.595 -1.477 -1.507 -0.743 RESID 152 (D): 2.915 ----- 0.085 0.518 0.687 -0.825 RESID 153 (I): -1.197 ----- -0.886 -1.067 -0.996 -0.370 RESID 154 (R): -3.343 ----- 0.719 -0.559 -1.670 0.088 RESID 155 (Q): 0.087 ----- 0.978 -0.945 -2.852 -0.027 RESID 156 (G): 3.392 ----- -1.356 1.237 ----- 0.664 RESID 157 (P): ----- ----- -0.483 0.537 -2.425 ----- RESID 158 (K): -1.596 ----- -0.173 -1.675 -1.913 0.447 RESID 159 (E): 4.546 ----- -0.221 -0.648 0.610 -0.617 RESID 160 (P): ----- ----- 0.598 -0.248 -0.572 ----- RESID 161 (F): 3.131 ----- -0.064 0.511 -1.442 0.179 RESID 162 (R): -1.880 ----- -0.648 0.290 0.083 0.327 RESID 163 (D): -1.147 ----- 0.522 0.073 -1.280 -0.840 RESID 164 (Y): 2.935 ----- -1.792 -1.860 -0.888 -0.079 RESID 165 (V): 1.560 ----- 0.100 -0.924 -0.575 0.222 RESID 166 (D): -1.538 ----- 0.207 -0.189 -0.179 -0.332 RESID 167 (R): -0.060 ----- 0.266 0.545 -0.044 -0.083 RESID 168 (F): 3.280 ----- 0.085 -0.166 -0.370 0.360 RESID 169 (Y): -2.803 ----- 1.631 1.081 -2.125 -0.129 RESID 170 (K): 1.478 ----- 0.490 -0.368 -0.876 -0.163 RESID 171 (T): 0.725 ----- -0.800 -0.390 -0.867 -0.261 RESID 172 (L): 0.280 ----- 0.214 -0.535 -0.405 -0.268 RESID 173 (R): -0.926 ----- 0.124 -0.334 -0.520 -0.057 RESID 174 (A): 3.376 ----- 1.446 0.864 -1.441 0.263 RESID 175 (E): -0.838 ----- ----- 1.318 -1.508 0.525 RESID 176 (Q): ----- ----- 1.324 1.119 0.697 ----- RESID 177 (A): -2.825 ----- 1.775 1.486 -2.703 -0.062 RESID 178 (S): -0.396 ----- -1.249 -0.526 -1.056 -0.185 RESID 179 (Q): -1.343 ----- ----- -2.692 -0.241 -0.508 RESID 182 (K): ----- ----- -1.815 ----- ----- ----- RESID 183 (N): 0.523 ----- -1.575 -2.559 -0.233 0.040 RESID 184 (A): 1.736 ----- -1.072 -1.851 -0.296 0.474 RESID 185 (A): 1.110 ----- -0.391 -2.608 -0.953 0.359 RESID 186 (T): 3.467 ----- -1.080 -1.115 -0.227 0.040 RESID 187 (E): -0.649 ----- 0.184 0.503 -1.912 0.335 RESID 188 (T): 3.122 ----- 0.553 1.141 -2.058 -0.537 RESID 189 (L): -1.169 ----- -0.249 -0.920 -0.696 -0.012 RESID 190 (L): 0.651 ----- 2.507 -0.324 -0.626 -0.086 RESID 191 (V): 2.613 ----- -1.400 0.252 -0.756 -0.084 RESID 192 (Q): -4.045 ----- -0.011 -0.177 -0.631 -0.740 RESID 193 (N): 0.497 ----- 0.911 -0.375 -1.430 -0.692 RESID 194 (A): 2.218 ----- -1.081 -0.630 -1.700 -0.259 RESID 195 (N): 0.039 ----- -2.348 -1.145 -2.663 0.633 RESID 196 (P): ----- ----- 0.796 0.228 -0.610 ----- RESID 197 (D): -0.581 ----- 0.730 0.591 -0.383 -1.136 RESID 198 (C): -3.210 ----- 0.542 1.562 -0.637 0.038 RESID 199 (K): 0.875 ----- -0.466 0.852 -1.009 0.807 RESID 200 (T): 0.725 ----- -0.140 0.454 -0.107 -0.187 RESID 201 (I): 0.995 ----- 0.117 -0.004 -0.587 -0.341 RESID 202 (L): -1.297 ----- 1.678 -0.638 -0.437 -0.083 RESID 203 (K): 1.081 ----- 1.222 0.408 -1.894 -0.039 RESID 204 (A): -0.477 ----- 1.195 1.150 -1.836 -0.342 RESID 205 (L): -1.706 ----- 0.981 1.774 -1.407 0.134 RESID 206 (G): -2.563 ----- -3.291 -0.415 ----- -0.997 RESID 207 (P): ----- ----- 0.508 -0.907 -1.162 ----- RESID 208 (G): 3.007 ----- 0.971 0.465 ----- 0.369 RESID 209 (A): -0.455 ----- 0.410 -0.507 -1.069 -0.549 RESID 210 (T): -3.626 ----- 0.149 -1.110 0.756 0.270 RESID 211 (L): -2.904 ----- 0.829 -0.662 -1.423 0.078 RESID 212 (E): -0.459 ----- 0.594 -0.195 -0.662 -0.471 RESID 213 (E): 1.206 ----- 0.900 -0.126 -0.643 0.228 RESID 214 (M): 1.267 ----- -0.939 0.102 -0.445 -0.002 RESID 215 (M): -1.703 ----- 1.338 1.675 0.287 0.246 RESID 216 (T): 2.591 ----- -0.331 -0.554 -0.628 0.255 RESID 217 (A): -1.276 ----- 0.993 -0.019 -0.491 -0.273 RESID 218 (C): -5.056 ----- 1.517 2.020 -0.593 -0.343 RESID 219 (Q): 0.991 ----- -0.074 0.419 -1.220 0.118 RESID 220 (G): -3.817 ----- 0.575 -0.513 ----- -0.142 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 196 Average Difference: 0.097 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 206 Average Difference: -0.077 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 214 Average Difference: 0.347 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 196 Average Difference: 0.942 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 196 Average Difference: 0.008 +/- 0.411 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.963 4.828 RESID 2 (I): C 175.063 175.063 174.599 0.464 RESID 2 (I): CA 60.065 60.065 59.663 0.402 RESID 2 (I): CB 36.867 36.867 41.276 -4.409 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.456 -0.102 RESID 3 (V): C 173.617 173.617 173.917 -0.300 RESID 3 (V): CA 58.823 58.823 60.634 -1.811 RESID 3 (V): CB 34.329 34.329 36.408 -2.079 RESID 3 (V): H 8.860 8.860 9.026 -0.166 RESID 4 (Q): N 122.481 122.481 122.079 0.402 RESID 4 (Q): C 176.888 176.888 175.648 1.240 RESID 4 (Q): CA 54.550 54.550 54.580 -0.030 RESID 4 (Q): CB 29.830 29.830 30.745 -0.915 RESID 4 (Q): H 8.296 8.296 8.510 -0.214 RESID 5 (N): N 124.947 124.947 123.092 1.855 RESID 5 (N): C 177.119 177.119 177.379 -0.260 RESID 5 (N): CA 50.735 50.735 53.640 -2.905 RESID 5 (N): CB 38.044 38.044 39.549 -1.505 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.099 -4.916 RESID 6 (L): C 178.117 178.117 176.695 1.422 RESID 6 (L): CA 56.988 56.988 57.121 -0.133 RESID 6 (L): CB 40.486 40.486 42.087 -1.601 RESID 6 (L): H 8.105 8.105 8.679 -0.574 RESID 7 (Q): N 116.388 116.388 117.706 -1.318 RESID 7 (Q): C 176.227 176.227 176.264 -0.037 RESID 7 (Q): CA 55.791 55.791 55.544 0.247 RESID 7 (Q): CB 27.704 27.704 28.099 -0.395 RESID 7 (Q): H 7.501 7.501 8.155 -0.654 RESID 8 (G): N 108.183 108.183 107.038 1.145 RESID 8 (G): C 174.173 174.173 173.900 0.273 RESID 8 (G): CA 45.064 45.064 45.236 -0.172 RESID 8 (G): H 8.026 8.026 7.626 0.400 RESID 9 (Q): N 120.487 120.487 119.106 1.381 RESID 9 (Q): C 175.131 175.131 175.548 -0.417 RESID 9 (Q): CA 53.886 53.886 55.074 -1.188 RESID 9 (Q): CB 28.735 28.735 29.217 -0.482 RESID 9 (Q): H 7.851 7.851 8.015 -0.164 RESID 10 (M): N 121.210 121.210 123.127 -1.917 RESID 10 (M): C 175.932 175.932 176.354 -0.422 RESID 10 (M): CA 53.785 53.785 54.165 -0.380 RESID 10 (M): CB 30.347 30.347 30.987 -0.640 RESID 10 (M): H 8.400 8.400 8.619 -0.219 RESID 11 (V): N 120.416 120.416 116.631 3.785 RESID 11 (V): C 174.205 174.205 173.895 0.310 RESID 11 (V): CA 59.235 59.235 58.470 0.765 RESID 11 (V): CB 34.596 34.596 34.833 -0.237 RESID 11 (V): H 9.040 9.040 8.983 0.057 RESID 12 (H): N 121.909 121.909 121.935 -0.026 RESID 12 (H): CA 56.870 56.870 55.910 0.960 RESID 12 (H): CB 31.668 31.668 31.008 0.660 RESID 12 (H): H 8.642 8.642 8.684 -0.042 RESID 13 (Q): N 126.082 126.082 126.944 -0.862 RESID 13 (Q): C 173.720 173.720 174.069 -0.349 RESID 13 (Q): CA 53.626 53.626 54.146 -0.520 RESID 13 (Q): CB 31.475 31.475 30.716 0.759 RESID 13 (Q): H 7.896 7.896 7.755 0.141 RESID 14 (A): N 125.781 125.781 126.825 -1.044 RESID 14 (A): C 178.131 178.131 177.841 0.290 RESID 14 (A): CA 51.739 51.739 52.198 -0.459 RESID 14 (A): CB 18.009 18.009 19.665 -1.656 RESID 14 (A): H 8.247 8.247 8.293 -0.046 RESID 15 (I): N 121.877 121.877 122.984 -1.107 RESID 15 (I): C 174.650 174.650 176.448 -1.798 RESID 15 (I): CA 61.603 61.603 61.782 -0.179 RESID 15 (I): CB 37.613 37.613 38.175 -0.562 RESID 15 (I): H 8.202 8.202 8.520 -0.318 RESID 16 (S): N 123.697 123.697 123.014 0.683 RESID 16 (S): C 174.298 174.298 174.289 0.009 RESID 16 (S): CA 55.836 55.836 57.656 -1.820 RESID 16 (S): CB 63.057 63.057 63.399 -0.342 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.437 0.390 RESID 17 (P): CA 64.869 64.869 65.577 -0.708 RESID 17 (P): CB 31.142 31.142 31.998 -0.856 RESID 18 (R): N 116.504 116.504 117.210 -0.706 RESID 18 (R): C 179.351 179.351 178.211 1.140 RESID 18 (R): CA 58.833 58.833 59.536 -0.703 RESID 18 (R): CB 28.926 28.926 30.014 -1.088 RESID 18 (R): H 7.897 7.897 8.555 -0.658 RESID 19 (T): N 119.908 119.908 117.720 2.188 RESID 19 (T): C 175.817 175.817 176.706 -0.889 RESID 19 (T): CA 65.762 65.762 66.709 -0.947 RESID 19 (T): CB 67.762 67.762 68.423 -0.661 RESID 19 (T): H 7.618 7.618 7.352 0.266 RESID 20 (L): N 121.346 121.346 122.385 -1.039 RESID 20 (L): C 178.591 178.591 179.269 -0.678 RESID 20 (L): CA 57.830 57.830 58.407 -0.577 RESID 20 (L): CB 40.426 40.426 41.649 -1.223 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.477 -1.146 RESID 21 (N): C 177.526 177.526 177.455 0.071 RESID 21 (N): CA 55.679 55.679 56.474 -0.795 RESID 21 (N): CB 37.657 37.657 38.813 -1.157 RESID 21 (N): H 8.517 8.517 8.294 0.223 RESID 22 (A): N 122.526 122.526 123.495 -0.969 RESID 22 (A): CA 54.428 54.428 55.185 -0.757 RESID 22 (A): CB 17.409 17.409 18.030 -0.621 RESID 22 (A): H 7.702 7.702 7.977 -0.275 RESID 23 (W): C 175.906 175.906 178.093 -2.187 RESID 23 (W): CA 58.122 58.122 60.128 -2.006 RESID 23 (W): CB 29.341 29.341 29.895 -0.554 RESID 24 (V): N 118.480 118.480 118.338 0.142 RESID 24 (V): C 178.306 178.306 177.845 0.461 RESID 24 (V): CA 66.097 66.097 66.060 0.037 RESID 24 (V): CB 30.675 30.675 31.195 -0.520 RESID 24 (V): H 8.221 8.221 8.106 0.115 RESID 25 (K): N 118.035 118.035 121.511 -3.476 RESID 25 (K): C 178.704 178.704 178.637 0.067 RESID 25 (K): CA 58.386 58.386 59.426 -1.040 RESID 25 (K): CB 30.792 30.792 32.340 -1.548 RESID 25 (K): H 7.698 7.698 7.506 0.192 RESID 26 (V): C 177.469 177.469 178.005 -0.536 RESID 26 (V): CA 65.601 65.601 66.612 -1.011 RESID 27 (V): N 120.533 120.533 118.835 1.698 RESID 27 (V): C 179.017 179.017 177.679 1.338 RESID 27 (V): CA 65.302 65.302 66.073 -0.771 RESID 27 (V): CB 29.846 29.846 30.679 -0.833 RESID 27 (V): H 7.246 7.246 7.357 -0.111 RESID 28 (E): N 119.999 119.999 119.276 0.723 RESID 28 (E): C 178.548 178.548 179.302 -0.754 RESID 28 (E): CA 58.829 58.829 59.343 -0.514 RESID 28 (E): CB 28.996 28.996 29.536 -0.540 RESID 28 (E): H 8.163 8.163 7.578 0.585 RESID 29 (E): N 116.358 116.358 118.285 -1.927 RESID 29 (E): C 178.425 178.425 178.628 -0.203 RESID 29 (E): CA 58.042 58.042 58.099 -0.057 RESID 29 (E): CB 29.953 29.953 30.427 -0.474 RESID 29 (E): H 8.002 8.002 8.017 -0.015 RESID 30 (K): N 115.943 115.943 119.544 -3.601 RESID 30 (K): C 176.723 176.723 175.818 0.905 RESID 30 (K): CA 54.979 54.979 53.927 1.052 RESID 30 (K): CB 31.428 31.428 30.139 1.289 RESID 30 (K): H 8.310 8.310 8.234 0.076 RESID 31 (A): N 123.665 123.665 123.357 0.308 RESID 31 (A): C 174.015 174.015 176.681 -2.666 RESID 31 (A): CA 52.642 52.642 54.411 -1.769 RESID 31 (A): CB 16.588 16.588 18.437 -1.849 RESID 31 (A): H 7.781 7.781 7.263 0.518 RESID 32 (F): N 113.862 113.862 117.061 -3.199 RESID 32 (F): C 174.661 174.661 174.417 0.244 RESID 32 (F): CA 57.609 57.609 55.870 1.739 RESID 32 (F): CB 36.578 36.578 37.837 -1.258 RESID 32 (F): H 7.179 7.179 7.910 -0.731 RESID 33 (S): N 114.864 114.864 117.368 -2.504 RESID 33 (S): C 173.330 173.330 174.590 -1.260 RESID 33 (S): CA 56.575 56.575 55.899 0.676 RESID 33 (S): CB 62.710 62.710 64.102 -1.392 RESID 33 (S): H 7.105 7.105 7.490 -0.385 RESID 34 (P): C 178.587 178.587 178.092 0.495 RESID 34 (P): CA 65.758 65.758 65.291 0.467 RESID 34 (P): CB 30.853 30.853 31.785 -0.932 RESID 35 (E): N 116.240 116.240 117.995 -1.755 RESID 35 (E): C 177.344 177.344 178.183 -0.839 RESID 35 (E): CA 58.325 58.325 58.535 -0.210 RESID 35 (E): CB 28.896 28.896 28.907 -0.011 RESID 35 (E): H 8.506 8.506 7.706 0.800 RESID 36 (V): N 117.206 117.206 119.704 -2.498 RESID 36 (V): C 176.812 176.812 177.163 -0.351 RESID 36 (V): CA 64.643 64.643 66.054 -1.411 RESID 36 (V): CB 30.708 30.708 32.069 -1.361 RESID 36 (V): H 8.179 8.179 7.797 0.382 RESID 37 (I): N 119.576 119.576 120.424 -0.848 RESID 37 (I): C 175.364 175.364 174.859 0.505 RESID 37 (I): CA 67.294 67.294 67.289 0.005 RESID 37 (I): CB 34.031 34.031 35.553 -1.522 RESID 37 (I): H 7.438 7.438 7.578 -0.140 RESID 38 (P): C 180.208 180.208 179.050 1.158 RESID 38 (P): CA 64.991 64.991 65.956 -0.965 RESID 38 (P): CB 29.647 29.647 31.595 -1.948 RESID 39 (M): N 116.413 116.413 116.598 -0.185 RESID 39 (M): C 177.328 177.328 178.319 -0.991 RESID 39 (M): CA 57.774 57.774 57.358 0.416 RESID 39 (M): CB 31.107 31.107 31.587 -0.480 RESID 39 (M): H 7.024 7.024 7.531 -0.507 RESID 40 (F): N 120.989 120.989 121.018 -0.029 RESID 40 (F): C 178.739 178.739 177.305 1.434 RESID 40 (F): CA 61.458 61.458 61.663 -0.205 RESID 40 (F): CB 37.571 37.571 38.935 -1.364 RESID 40 (F): H 8.736 8.736 8.981 -0.245 RESID 41 (S): N 114.834 114.834 115.655 -0.821 RESID 41 (S): C 175.784 175.784 175.780 0.004 RESID 41 (S): CA 61.979 61.979 61.460 0.519 RESID 41 (S): H 8.329 8.329 8.192 0.137 RESID 42 (A): N 122.458 122.458 123.706 -1.248 RESID 42 (A): C 180.324 180.324 180.396 -0.072 RESID 42 (A): CA 54.372 54.372 54.485 -0.113 RESID 42 (A): CB 17.418 17.418 18.933 -1.514 RESID 42 (A): H 7.710 7.710 7.459 0.251 RESID 44 (S): N 109.668 109.668 112.609 -2.941 RESID 44 (S): C 174.789 174.789 173.823 0.966 RESID 44 (S): CA 57.032 57.032 58.098 -1.066 RESID 44 (S): CB 62.801 62.801 62.671 0.130 RESID 44 (S): H 7.079 7.079 7.543 -0.464 RESID 45 (E): N 125.622 125.622 121.473 4.149 RESID 45 (E): C 178.227 178.227 177.006 1.221 RESID 45 (E): CA 57.752 57.752 57.589 0.163 RESID 45 (E): CB 28.288 28.288 29.578 -1.290 RESID 45 (E): H 7.015 7.015 7.044 -0.029 RESID 46 (G): N 115.828 115.828 111.271 4.557 RESID 46 (G): C 174.318 174.318 174.282 0.036 RESID 46 (G): CA 45.438 45.438 44.907 0.530 RESID 46 (G): H 9.212 9.212 8.425 0.787 RESID 47 (A): N 120.284 120.284 124.672 -4.388 RESID 47 (A): C 178.457 178.457 177.080 1.377 RESID 47 (A): CA 52.699 52.699 52.088 0.611 RESID 47 (A): CB 19.291 19.291 19.531 -0.240 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.231 -6.782 RESID 48 (T): C 174.625 174.625 174.557 0.068 RESID 48 (T): CA 59.499 59.499 60.447 -0.948 RESID 48 (T): CB 68.913 68.913 68.594 0.319 RESID 48 (T): H 8.718 8.718 8.191 0.527 RESID 49 (P): C 176.943 176.943 178.460 -1.517 RESID 49 (P): CA 66.751 66.751 66.282 0.469 RESID 49 (P): CB 29.736 29.736 31.646 -1.910 RESID 50 (Q): N 116.424 116.424 117.252 -0.828 RESID 50 (Q): C 178.919 178.919 177.816 1.103 RESID 50 (Q): CA 59.693 59.693 59.147 0.546 RESID 50 (Q): CB 28.084 28.084 28.266 -0.182 RESID 50 (Q): H 8.342 8.342 7.927 0.415 RESID 51 (D): N 120.826 120.826 120.407 0.419 RESID 51 (D): C 178.224 178.224 179.041 -0.817 RESID 51 (D): CA 57.228 57.228 57.285 -0.057 RESID 51 (D): CB 40.617 40.617 40.576 0.041 RESID 51 (D): H 7.919 7.919 7.672 0.247 RESID 52 (L): N 120.317 120.317 119.664 0.653 RESID 52 (L): C 178.982 178.982 179.109 -0.127 RESID 52 (L): CA 57.690 57.690 58.188 -0.498 RESID 52 (L): CB 39.442 39.442 41.781 -2.339 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.228 0.935 RESID 53 (N): C 178.149 178.149 177.557 0.592 RESID 53 (N): CA 56.040 56.040 56.063 -0.023 RESID 53 (N): CB 36.716 36.716 38.557 -1.841 RESID 53 (N): H 8.595 8.595 8.400 0.195 RESID 54 (T): N 120.183 120.183 118.027 2.156 RESID 54 (T): C 177.093 177.093 176.369 0.724 RESID 54 (T): CA 66.747 66.747 67.118 -0.371 RESID 54 (T): CB 67.605 67.605 68.927 -1.322 RESID 54 (T): H 8.362 8.362 8.025 0.337 RESID 55 (M): N 120.374 120.374 119.394 0.980 RESID 55 (M): C 179.477 179.477 179.297 0.180 RESID 55 (M): CA 59.922 59.922 57.954 1.968 RESID 55 (M): CB 32.091 32.091 31.566 0.525 RESID 55 (M): H 7.905 7.905 7.983 -0.078 RESID 56 (L): N 121.034 121.034 120.118 0.916 RESID 56 (L): C 178.977 178.977 179.436 -0.459 RESID 56 (L): CA 57.690 57.690 57.565 0.125 RESID 56 (L): CB 40.223 40.223 41.322 -1.099 RESID 56 (L): H 8.525 8.525 8.049 0.476 RESID 57 (N): N 116.447 116.447 118.570 -2.123 RESID 57 (N): C 177.102 177.102 177.745 -0.643 RESID 57 (N): CA 54.773 54.773 56.024 -1.251 RESID 57 (N): CB 37.490 37.490 38.728 -1.238 RESID 57 (N): H 8.375 8.375 8.650 -0.275 RESID 58 (T): N 111.724 111.724 114.739 -3.015 RESID 58 (T): C 174.958 174.958 175.673 -0.715 RESID 58 (T): CA 63.653 63.653 65.261 -1.608 RESID 58 (T): CB 68.986 68.986 69.134 -0.148 RESID 58 (T): H 7.483 7.483 7.872 -0.389 RESID 59 (V): N 120.153 120.153 115.751 4.402 RESID 59 (V): C 175.994 175.994 176.644 -0.650 RESID 59 (V): CA 62.564 62.564 60.529 2.035 RESID 59 (V): CB 30.523 30.523 31.250 -0.727 RESID 59 (V): H 7.307 7.307 7.551 -0.243 RESID 60 (G): N 113.309 113.309 111.057 2.252 RESID 60 (G): C 174.472 174.472 175.263 -0.791 RESID 60 (G): CA 44.892 44.892 47.306 -2.414 RESID 60 (G): H 8.197 8.197 7.508 0.689 RESID 61 (G): N 108.981 108.981 108.567 0.414 RESID 61 (G): C 173.931 173.931 175.427 -1.496 RESID 61 (G): CA 44.938 44.938 45.990 -1.052 RESID 61 (G): H 8.205 8.205 8.395 -0.190 RESID 62 (H): N 119.423 119.423 122.981 -3.558 RESID 62 (H): CA 55.375 55.375 55.780 -0.405 RESID 62 (H): CB 28.338 28.338 27.949 0.389 RESID 62 (H): H 8.249 8.249 7.800 0.449 RESID 63 (Q): N 120.112 120.112 125.069 -4.957 RESID 63 (Q): C 178.619 178.619 177.148 1.471 RESID 63 (Q): CA 60.016 60.016 59.175 0.841 RESID 63 (Q): CB 27.470 27.470 28.330 -0.860 RESID 63 (Q): H 8.312 8.312 8.037 0.275 RESID 64 (A): N 122.070 122.070 122.037 0.033 RESID 64 (A): C 180.645 180.645 179.273 1.372 RESID 64 (A): CA 54.363 54.363 54.515 -0.152 RESID 64 (A): CB 16.830 16.830 17.683 -0.854 RESID 64 (A): H 8.646 8.646 8.483 0.163 RESID 65 (A): N 122.101 122.101 121.795 0.306 RESID 65 (A): C 179.165 179.165 179.229 -0.064 RESID 65 (A): CA 54.323 54.323 55.027 -0.704 RESID 65 (A): CB 17.403 17.403 18.578 -1.175 RESID 65 (A): H 7.938 7.938 8.285 -0.347 RESID 66 (M): N 115.922 115.922 118.478 -2.556 RESID 66 (M): C 179.437 179.437 178.338 1.099 RESID 66 (M): CA 56.210 56.210 58.315 -2.105 RESID 66 (M): CB 29.680 29.680 32.035 -2.355 RESID 66 (M): H 8.328 8.328 8.489 -0.161 RESID 67 (Q): N 120.598 120.598 118.456 2.142 RESID 67 (Q): C 178.374 178.374 178.461 -0.087 RESID 67 (Q): CA 58.420 58.420 58.770 -0.350 RESID 67 (Q): CB 26.882 26.882 28.161 -1.279 RESID 67 (Q): H 8.174 8.174 8.202 -0.028 RESID 68 (M): N 119.693 119.693 120.510 -0.817 RESID 68 (M): C 179.669 179.669 178.418 1.251 RESID 68 (M): CA 58.406 58.406 57.812 0.594 RESID 68 (M): CB 31.717 31.717 32.209 -0.492 RESID 68 (M): H 7.557 7.557 7.693 -0.136 RESID 69 (L): N 123.248 123.248 119.890 3.358 RESID 69 (L): C 178.454 178.454 178.850 -0.396 RESID 69 (L): CA 58.521 58.521 58.000 0.521 RESID 69 (L): CB 40.712 40.712 41.252 -0.540 RESID 69 (L): H 8.287 8.287 8.397 -0.110 RESID 70 (K): N 119.528 119.528 120.146 -0.618 RESID 70 (K): C 178.891 178.891 178.638 0.253 RESID 70 (K): CA 59.369 59.369 60.398 -1.028 RESID 70 (K): CB 30.800 30.800 32.276 -1.476 RESID 70 (K): H 8.306 8.306 8.361 -0.055 RESID 71 (E): N 119.059 119.059 118.164 0.895 RESID 71 (E): C 179.464 179.464 179.241 0.223 RESID 71 (E): CA 59.103 59.103 59.049 0.054 RESID 71 (E): CB 28.395 28.395 29.149 -0.754 RESID 71 (E): H 8.163 8.163 7.937 0.226 RESID 72 (T): N 117.976 117.976 116.912 1.064 RESID 72 (T): C 175.916 175.916 176.490 -0.574 RESID 72 (T): CA 66.907 66.907 67.343 -0.436 RESID 72 (T): CB 68.163 68.163 68.676 -0.513 RESID 72 (T): H 7.794 7.794 7.680 0.114 RESID 73 (I): N 122.293 122.293 122.030 0.263 RESID 73 (I): C 176.844 176.844 177.579 -0.735 RESID 73 (I): CA 65.347 65.347 65.773 -0.426 RESID 73 (I): CB 37.020 37.020 37.844 -0.824 RESID 73 (I): H 8.260 8.260 8.587 -0.327 RESID 74 (N): N 116.956 116.956 118.139 -1.183 RESID 74 (N): C 178.642 178.642 177.606 1.036 RESID 74 (N): CA 55.588 55.588 56.735 -1.147 RESID 74 (N): CB 37.023 37.023 38.183 -1.160 RESID 74 (N): H 8.165 8.165 8.582 -0.417 RESID 75 (E): N 122.128 122.128 120.722 1.406 RESID 75 (E): C 179.549 179.549 178.593 0.956 RESID 75 (E): CA 58.896 58.896 59.052 -0.156 RESID 75 (E): CB 28.408 28.408 29.184 -0.776 RESID 75 (E): H 7.915 7.915 7.867 0.048 RESID 76 (E): N 120.857 120.857 119.211 1.646 RESID 76 (E): C 179.419 179.419 178.506 0.913 RESID 76 (E): CA 57.647 57.647 58.311 -0.664 RESID 76 (E): CB 26.078 26.078 28.404 -2.326 RESID 76 (E): H 8.090 8.090 8.112 -0.022 RESID 77 (A): N 124.318 124.318 121.292 3.026 RESID 77 (A): C 178.886 178.886 179.580 -0.694 RESID 77 (A): CA 54.437 54.437 54.866 -0.429 RESID 77 (A): CB 16.640 16.640 17.978 -1.338 RESID 77 (A): H 8.246 8.246 7.934 0.312 RESID 78 (A): N 119.667 119.667 120.578 -0.911 RESID 78 (A): C 181.374 181.374 179.979 1.395 RESID 78 (A): CA 54.261 54.261 54.976 -0.715 RESID 78 (A): CB 16.777 16.777 18.243 -1.466 RESID 78 (A): H 7.439 7.439 7.730 -0.291 RESID 79 (E): N 121.472 121.472 119.018 2.454 RESID 79 (E): C 178.435 178.435 178.524 -0.089 RESID 79 (E): CA 58.099 58.099 58.967 -0.868 RESID 79 (E): CB 28.086 28.086 29.614 -1.528 RESID 79 (E): H 7.696 7.696 7.620 0.076 RESID 80 (W): N 121.572 121.572 122.066 -0.494 RESID 80 (W): C 179.617 179.617 178.427 1.190 RESID 80 (W): CA 61.361 61.361 60.455 0.906 RESID 80 (W): CB 28.839 28.839 29.731 -0.892 RESID 80 (W): H 8.413 8.413 8.737 -0.324 RESID 81 (D): N 120.002 120.002 119.616 0.386 RESID 81 (D): C 178.558 178.558 177.796 0.762 RESID 81 (D): CA 57.136 57.136 57.206 -0.070 RESID 81 (D): CB 38.951 38.951 40.840 -1.889 RESID 81 (D): H 8.161 8.161 8.187 -0.026 RESID 82 (R): N 121.010 121.010 118.913 2.097 RESID 82 (R): C 178.218 178.218 178.195 0.023 RESID 82 (R): CA 58.773 58.773 58.730 0.043 RESID 82 (R): CB 29.605 29.605 30.294 -0.689 RESID 82 (R): H 7.766 7.766 7.367 0.399 RESID 83 (L): N 117.107 117.107 118.444 -1.337 RESID 83 (L): C 176.303 176.303 177.135 -0.832 RESID 83 (L): CA 54.728 54.728 56.549 -1.821 RESID 83 (L): CB 41.570 41.570 42.434 -0.864 RESID 83 (L): H 7.525 7.525 7.820 -0.295 RESID 84 (H): N 117.358 117.358 114.194 3.164 RESID 84 (H): CA 52.667 52.667 52.523 0.144 RESID 84 (H): CB 26.492 26.492 28.466 -1.974 RESID 84 (H): H 7.603 7.603 7.936 -0.333 RESID 85 (P): C 177.121 177.121 176.901 0.220 RESID 85 (P): CA 62.693 62.693 62.630 0.063 RESID 85 (P): CB 30.970 30.970 32.497 -1.527 RESID 86 (V): N 121.059 121.059 119.125 1.934 RESID 86 (V): C 176.303 176.303 176.087 0.216 RESID 86 (V): CA 61.702 61.702 62.705 -1.003 RESID 86 (V): CB 31.957 31.957 32.515 -0.558 RESID 86 (V): H 8.126 8.126 8.004 0.122 RESID 87 (H): N 125.415 125.415 122.197 3.218 RESID 87 (H): CA 55.425 55.425 54.778 0.647 RESID 87 (H): CB 29.192 29.192 30.618 -1.426 RESID 87 (H): H 8.746 8.746 8.136 0.610 RESID 88 (A): N 127.648 127.648 128.596 -0.948 RESID 88 (A): C 177.480 177.480 178.315 -0.835 RESID 88 (A): CA 51.855 51.855 52.267 -0.412 RESID 88 (A): CB 18.400 18.400 18.727 -0.327 RESID 88 (A): H 8.377 8.377 8.793 -0.416 RESID 89 (G): N 109.302 109.302 109.170 0.132 RESID 89 (G): C 171.236 171.236 172.700 -1.464 RESID 89 (G): CA 43.948 43.948 43.713 0.235 RESID 89 (G): H 7.929 7.929 8.545 -0.616 RESID 90 (P): C 176.953 176.953 176.432 0.521 RESID 90 (P): CA 62.511 62.511 62.935 -0.424 RESID 90 (P): CB 31.228 31.228 32.794 -1.565 RESID 91 (I): N 122.181 122.181 116.804 5.377 RESID 91 (I): C 175.776 175.776 175.463 0.313 RESID 91 (I): CA 59.711 59.711 60.340 -0.629 RESID 91 (I): CB 37.679 37.679 38.536 -0.857 RESID 91 (I): H 8.239 8.239 8.068 0.171 RESID 92 (A): N 130.746 130.746 129.895 0.851 RESID 92 (A): C 175.049 175.049 177.329 -2.280 RESID 92 (A): CA 50.054 50.054 50.617 -0.563 RESID 92 (A): CB 17.059 17.059 18.246 -1.187 RESID 92 (A): H 8.260 8.260 8.487 -0.227 RESID 93 (P): C 178.165 178.165 177.169 0.996 RESID 93 (P): CA 63.580 63.580 64.481 -0.901 RESID 93 (P): CB 30.598 30.598 31.850 -1.252 RESID 94 (G): N 112.275 112.275 103.781 8.494 RESID 94 (G): C 174.269 174.269 173.811 0.458 RESID 94 (G): CA 44.895 44.895 44.936 -0.041 RESID 94 (G): H 8.610 8.610 8.156 0.454 RESID 95 (Q): N 120.052 120.052 118.838 1.214 RESID 95 (Q): C 175.195 175.195 175.347 -0.152 RESID 95 (Q): CA 54.175 54.175 54.087 0.087 RESID 95 (Q): CB 28.925 28.925 30.974 -2.050 RESID 95 (Q): H 7.785 7.785 7.922 -0.137 RESID 96 (M): N 121.572 121.572 119.820 1.752 RESID 96 (M): C 176.072 176.072 175.920 0.152 RESID 96 (M): CA 54.297 54.297 53.454 0.843 RESID 96 (M): CB 33.491 33.491 34.444 -0.953 RESID 96 (M): H 8.414 8.414 8.301 0.113 RESID 97 (R): N 123.907 123.907 125.131 -1.224 RESID 97 (R): C 174.875 174.875 176.566 -1.691 RESID 97 (R): CA 54.851 54.851 56.503 -1.652 RESID 97 (R): CB 29.102 29.102 31.159 -2.057 RESID 97 (R): H 8.664 8.664 8.586 0.078 RESID 98 (E): N 123.482 123.482 125.978 -2.496 RESID 98 (E): C 174.698 174.698 174.923 -0.225 RESID 98 (E): CA 53.830 53.830 54.670 -0.840 RESID 98 (E): CB 28.870 28.870 29.577 -0.707 RESID 98 (E): H 8.642 8.642 8.942 -0.300 RESID 99 (P): C 177.311 177.311 176.881 0.430 RESID 99 (P): CA 62.255 62.255 62.024 0.231 RESID 100 (R): N 122.208 122.208 120.924 1.284 RESID 100 (R): C 178.541 178.541 178.553 -0.012 RESID 100 (R): CA 52.801 52.801 54.058 -1.257 RESID 100 (R): CB 29.642 29.642 31.331 -1.689 RESID 100 (R): H 9.697 9.697 8.469 1.228 RESID 101 (G): N 117.170 117.170 108.737 8.433 RESID 101 (G): C 176.082 176.082 176.032 0.050 RESID 101 (G): CA 48.020 48.020 47.416 0.604 RESID 101 (G): H 11.573 11.573 9.174 2.399 RESID 102 (S): N 115.094 115.094 115.360 -0.266 RESID 102 (S): C 176.937 176.937 175.866 1.071 RESID 102 (S): CA 60.434 60.434 60.599 -0.165 RESID 102 (S): CB 61.273 61.273 62.327 -1.054 RESID 102 (S): H 9.196 9.196 8.381 0.815 RESID 103 (D): N 123.328 123.328 123.750 -0.422 RESID 103 (D): C 179.792 179.792 177.919 1.873 RESID 103 (D): CA 56.436 56.436 56.938 -0.502 RESID 103 (D): CB 40.620 40.620 40.383 0.237 RESID 103 (D): H 7.310 7.310 7.373 -0.063 RESID 104 (I): N 126.102 126.102 119.003 7.099 RESID 104 (I): C 172.720 172.720 176.519 -3.799 RESID 104 (I): CA 65.307 65.307 64.015 1.292 RESID 104 (I): CB 35.733 35.733 37.440 -1.707 RESID 104 (I): H 7.372 7.372 7.448 -0.076 RESID 105 (A): N 112.554 112.554 118.253 -5.699 RESID 105 (A): C 177.247 177.247 177.571 -0.324 RESID 105 (A): CA 50.100 50.100 51.642 -1.542 RESID 105 (A): CB 17.583 17.583 19.130 -1.547 RESID 105 (A): H 6.904 6.904 7.549 -0.645 RESID 106 (G): N 102.538 102.538 106.855 -4.317 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.741 -0.814 RESID 106 (G): H 6.898 6.898 7.259 -0.361 RESID 107 (T): N 113.544 113.544 115.068 -1.524 RESID 107 (T): C 177.016 177.016 175.664 1.352 RESID 107 (T): CA 63.516 63.516 65.019 -1.503 RESID 107 (T): CB 68.163 68.163 68.964 -0.801 RESID 107 (T): H 8.163 8.163 7.961 0.202 RESID 108 (T): N 106.573 106.573 113.011 -6.438 RESID 108 (T): C 173.268 173.268 174.160 -0.892 RESID 108 (T): CA 60.605 60.605 61.585 -0.980 RESID 108 (T): CB 68.841 68.841 69.645 -0.804 RESID 108 (T): H 7.075 7.075 7.596 -0.521 RESID 109 (S): N 112.536 112.536 117.255 -4.719 RESID 109 (S): C 174.094 174.094 173.682 0.412 RESID 109 (S): CA 53.701 53.701 57.017 -3.316 RESID 109 (S): CB 65.895 65.895 66.788 -0.893 RESID 109 (S): H 7.060 7.060 7.753 -0.693 RESID 110 (T): N 113.004 113.004 113.885 -0.881 RESID 110 (T): C 175.876 175.876 175.767 0.109 RESID 110 (T): CA 59.162 59.162 60.143 -0.981 RESID 110 (T): CB 70.769 70.769 70.363 0.406 RESID 110 (T): H 8.787 8.787 8.653 0.134 RESID 111 (L): N 122.967 122.967 123.621 -0.654 RESID 111 (L): C 178.174 178.174 178.308 -0.134 RESID 111 (L): CA 56.860 56.860 57.904 -1.044 RESID 111 (L): CB 39.984 39.984 41.203 -1.220 RESID 111 (L): H 8.741 8.741 8.682 0.059 RESID 112 (Q): N 116.024 116.024 117.081 -1.057 RESID 112 (Q): C 179.694 179.694 178.528 1.166 RESID 112 (Q): CA 59.104 59.104 59.519 -0.415 RESID 112 (Q): CB 26.831 26.831 27.787 -0.956 RESID 112 (Q): H 8.081 8.081 8.795 -0.714 RESID 113 (E): N 121.141 121.141 120.014 1.127 RESID 113 (E): C 177.759 177.759 179.063 -1.304 RESID 113 (E): CA 58.358 58.358 59.117 -0.759 RESID 113 (E): CB 28.283 28.283 29.147 -0.864 RESID 113 (E): H 7.593 7.593 7.661 -0.068 RESID 114 (Q): N 118.198 118.198 119.404 -1.206 RESID 114 (Q): C 178.242 178.242 178.646 -0.404 RESID 114 (Q): CA 59.583 59.583 59.478 0.105 RESID 114 (Q): CB 26.944 26.944 28.936 -1.992 RESID 114 (Q): H 7.933 7.933 8.159 -0.226 RESID 115 (I): N 118.448 118.448 120.118 -1.670 RESID 115 (I): C 179.560 179.560 178.370 1.190 RESID 115 (I): CA 65.155 65.155 64.783 0.372 RESID 115 (I): CB 37.279 37.279 37.772 -0.493 RESID 115 (I): H 8.568 8.568 8.619 -0.051 RESID 116 (G): N 111.302 111.302 108.086 3.216 RESID 116 (G): C 176.050 176.050 175.613 0.437 RESID 116 (G): CA 46.771 46.771 46.833 -0.062 RESID 116 (G): H 8.091 8.091 8.101 -0.010 RESID 117 (W): N 121.876 121.876 121.036 0.840 RESID 117 (W): C 178.942 178.942 178.208 0.734 RESID 117 (W): CA 61.621 61.621 58.731 2.890 RESID 117 (W): CB 26.857 26.857 29.501 -2.644 RESID 117 (W): H 8.199 8.199 7.820 0.379 RESID 118 (M): N 116.528 116.528 118.180 -1.652 RESID 118 (M): C 177.384 177.384 177.299 0.085 RESID 118 (M): CA 59.275 59.275 57.821 1.454 RESID 118 (M): CB 33.959 33.959 32.445 1.514 RESID 118 (M): H 8.442 8.442 8.366 0.076 RESID 119 (T): N 105.036 105.036 108.645 -3.609 RESID 119 (T): C 173.698 173.698 174.608 -0.910 RESID 119 (T): CA 60.667 60.667 61.542 -0.875 RESID 119 (T): CB 69.513 69.513 69.166 0.347 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 123.524 0.304 RESID 120 (H): CA 56.865 56.865 56.477 0.389 RESID 120 (H): CB 28.064 28.064 31.280 -3.216 RESID 120 (H): H 7.160 7.160 7.873 -0.713 RESID 121 (N): N 119.862 119.862 120.233 -0.371 RESID 121 (N): C 172.676 172.676 173.436 -0.760 RESID 121 (N): CA 48.832 48.832 50.617 -1.785 RESID 121 (N): CB 39.097 39.097 38.148 0.949 RESID 121 (N): H 7.310 7.310 7.339 -0.029 RESID 123 (P): C 177.534 177.534 176.069 1.465 RESID 123 (P): CA 63.741 63.741 63.280 0.461 RESID 123 (P): CB 31.775 31.775 32.271 -0.496 RESID 124 (I): N 122.925 122.925 121.974 0.951 RESID 124 (I): C 176.283 176.283 174.811 1.472 RESID 124 (I): CA 58.730 58.730 57.184 1.546 RESID 124 (I): CB 37.233 37.233 37.909 -0.676 RESID 124 (I): H 8.174 8.174 8.636 -0.462 RESID 125 (P): C 176.868 176.868 177.683 -0.815 RESID 125 (P): CA 62.385 62.385 62.059 0.326 RESID 125 (P): CB 27.782 27.782 29.757 -1.975 RESID 126 (V): N 116.272 116.272 118.649 -2.377 RESID 126 (V): C 176.584 176.584 177.195 -0.611 RESID 126 (V): CA 65.369 65.369 65.711 -0.342 RESID 126 (V): CB 29.835 29.835 30.446 -0.611 RESID 126 (V): H 8.968 8.968 8.116 0.852 RESID 127 (G): N 106.453 106.453 108.804 -2.351 RESID 127 (G): C 174.703 174.703 175.552 -0.849 RESID 127 (G): CA 46.759 46.759 47.261 -0.503 RESID 127 (G): H 7.649 7.649 8.429 -0.780 RESID 128 (E): N 121.659 121.659 121.849 -0.190 RESID 128 (E): C 179.564 179.564 178.633 0.931 RESID 128 (E): CA 57.803 57.803 59.111 -1.308 RESID 128 (E): CB 28.427 28.427 29.515 -1.087 RESID 128 (E): H 7.491 7.491 7.530 -0.039 RESID 129 (I): N 121.519 121.519 119.684 1.835 RESID 129 (I): C 176.160 176.160 177.566 -1.406 RESID 129 (I): CA 64.796 64.796 63.621 1.175 RESID 129 (I): CB 37.048 37.048 36.390 0.658 RESID 129 (I): H 7.994 7.994 7.984 0.010 RESID 130 (Y): N 117.160 117.160 120.131 -2.971 RESID 130 (Y): C 178.253 178.253 177.337 0.916 RESID 130 (Y): CA 55.169 55.169 60.294 -5.125 RESID 130 (Y): CB 35.832 35.832 37.772 -1.940 RESID 130 (Y): H 7.161 7.161 7.711 -0.550 RESID 131 (K): N 116.788 116.788 119.313 -2.525 RESID 131 (K): C 177.725 177.725 178.871 -1.146 RESID 131 (K): CA 59.987 59.987 59.819 0.168 RESID 131 (K): CB 31.065 31.065 32.183 -1.118 RESID 131 (K): H 7.892 7.892 7.807 0.085 RESID 132 (R): N 118.026 118.026 118.743 -0.717 RESID 132 (R): C 179.174 179.174 178.991 0.183 RESID 132 (R): CA 59.443 59.443 59.068 0.375 RESID 132 (R): CB 28.352 28.352 29.487 -1.135 RESID 132 (R): H 7.443 7.443 7.845 -0.402 RESID 133 (W): N 122.221 122.221 119.634 2.587 RESID 133 (W): C 178.412 178.412 178.926 -0.514 RESID 133 (W): CA 57.964 57.964 58.934 -0.971 RESID 133 (W): CB 28.473 28.473 28.268 0.205 RESID 133 (W): H 7.838 7.838 7.581 0.257 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.264 -0.058 RESID 134 (I): CA 64.967 64.967 65.786 -0.819 RESID 134 (I): CB 36.899 36.899 37.457 -0.558 RESID 134 (I): H 8.356 8.356 7.909 0.447 RESID 135 (I): N 121.563 121.563 120.012 1.551 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.366 0.380 RESID 135 (I): CB 36.587 36.587 37.686 -1.099 RESID 135 (I): H 8.721 8.721 8.120 0.601 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.849 1.818 RESID 136 (L): CA 58.362 58.362 58.045 0.317 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.222 -0.027 RESID 137 (G): N 108.300 108.300 106.975 1.325 RESID 137 (G): C 175.559 175.559 176.092 -0.533 RESID 137 (G): CA 47.114 47.114 47.260 -0.146 RESID 137 (G): H 8.104 8.104 8.062 0.042 RESID 138 (L): N 123.101 123.101 122.765 0.336 RESID 138 (L): C 178.850 178.850 178.763 0.087 RESID 138 (L): CA 57.568 57.568 57.618 -0.050 RESID 138 (L): CB 40.986 40.986 41.428 -0.442 RESID 138 (L): H 9.333 9.333 8.266 1.067 RESID 139 (N): N 117.852 117.852 117.549 0.303 RESID 139 (N): C 177.742 177.742 177.450 0.292 RESID 139 (N): CA 56.533 56.533 56.586 -0.053 RESID 139 (N): CB 38.540 38.540 38.471 0.069 RESID 139 (N): H 8.600 8.600 8.359 0.241 RESID 140 (K): N 119.693 119.693 120.374 -0.681 RESID 140 (K): C 178.941 178.941 179.069 -0.128 RESID 140 (K): CA 59.532 59.532 59.396 0.136 RESID 140 (K): CB 31.590 31.590 32.383 -0.793 RESID 140 (K): H 7.498 7.498 7.561 -0.063 RESID 141 (I): N 120.496 120.496 120.158 0.338 RESID 141 (I): C 178.242 178.242 177.904 0.338 RESID 141 (I): CA 64.715 64.715 65.383 -0.668 RESID 141 (I): CB 37.361 37.361 38.054 -0.693 RESID 141 (I): H 7.830 7.830 7.974 -0.144 RESID 142 (V): N 118.907 118.907 118.867 0.040 RESID 142 (V): C 178.837 178.837 178.030 0.807 RESID 142 (V): CA 65.073 65.073 66.239 -1.166 RESID 142 (V): CB 30.815 30.815 31.166 -0.351 RESID 142 (V): H 8.405 8.405 8.347 0.058 RESID 143 (R): N 118.053 118.053 119.245 -1.192 RESID 143 (R): C 177.905 177.905 177.723 0.182 RESID 143 (R): CA 57.985 57.985 59.068 -1.083 RESID 143 (R): CB 29.022 29.022 30.089 -1.067 RESID 143 (R): H 7.497 7.497 8.058 -0.561 RESID 144 (M): N 117.938 117.938 117.307 0.631 RESID 144 (M): C 177.038 177.038 178.177 -1.139 RESID 144 (M): CA 57.002 57.002 56.542 0.460 RESID 144 (M): CB 31.937 31.937 32.703 -0.766 RESID 144 (M): H 7.794 7.794 7.665 0.129 RESID 145 (Y): N 117.996 117.996 118.562 -0.566 RESID 145 (Y): C 175.823 175.823 175.248 0.575 RESID 145 (Y): CA 58.392 58.392 59.019 -0.627 RESID 145 (Y): CB 38.055 38.055 38.569 -0.514 RESID 145 (Y): H 7.957 7.957 8.094 -0.137 RESID 146 (S): N 117.703 117.703 110.876 6.827 RESID 146 (S): CA 55.843 55.843 54.981 0.862 RESID 146 (S): CB 62.819 62.819 64.149 -1.330 RESID 146 (S): H 7.816 7.816 7.157 0.659 RESID 147 (P): C 177.307 177.307 176.875 0.432 RESID 147 (P): CA 62.982 62.982 62.568 0.414 RESID 147 (P): CB 31.105 31.105 32.087 -0.982 RESID 148 (T): N 114.189 114.189 110.514 3.675 RESID 148 (T): C 174.384 174.384 173.658 0.726 RESID 148 (T): CA 61.754 61.754 61.350 0.404 RESID 148 (T): CB 69.126 69.126 70.857 -1.731 RESID 148 (T): H 8.243 8.243 8.123 0.120 RESID 149 (S): N 118.039 118.039 117.224 0.815 RESID 149 (S): C 176.049 176.049 173.607 2.442 RESID 149 (S): CA 57.084 57.084 57.644 -0.560 RESID 149 (S): CB 63.773 63.773 65.794 -2.021 RESID 149 (S): H 8.209 8.209 8.379 -0.170 RESID 150 (I): N 123.218 123.218 118.962 4.256 RESID 150 (I): C 175.838 175.838 175.988 -0.150 RESID 150 (I): CA 61.409 61.409 62.516 -1.107 RESID 150 (I): CB 37.304 37.304 36.955 0.349 RESID 150 (I): H 8.462 8.462 8.556 -0.094 RESID 151 (L): N 120.025 120.025 122.203 -2.178 RESID 151 (L): C 177.716 177.716 176.845 0.871 RESID 151 (L): CA 56.064 56.064 57.357 -1.293 RESID 151 (L): CB 40.557 40.557 40.918 -0.361 RESID 151 (L): H 7.571 7.571 7.864 -0.293 RESID 152 (D): N 116.908 116.908 113.041 3.867 RESID 152 (D): C 175.895 175.895 175.621 0.274 RESID 152 (D): CA 53.746 53.746 53.061 0.685 RESID 152 (D): CB 41.286 41.286 40.083 1.203 RESID 152 (D): H 7.630 7.630 8.348 -0.718 RESID 153 (I): N 122.319 122.319 123.118 -0.799 RESID 153 (I): C 173.853 173.853 175.011 -1.158 RESID 153 (I): CA 59.638 59.638 60.754 -1.116 RESID 153 (I): CB 34.747 34.747 35.581 -0.834 RESID 153 (I): H 7.403 7.403 7.431 -0.028 RESID 154 (R): N 124.387 124.387 126.097 -1.710 RESID 154 (R): C 175.827 175.827 175.303 0.524 RESID 154 (R): CA 53.765 53.765 54.120 -0.355 RESID 154 (R): CB 31.680 31.680 32.759 -1.079 RESID 154 (R): H 8.139 8.139 7.991 0.148 RESID 155 (Q): N 127.249 127.249 125.494 1.755 RESID 155 (Q): C 177.138 177.138 176.409 0.729 RESID 155 (Q): CA 55.402 55.402 56.026 -0.625 RESID 155 (Q): CB 26.369 26.369 29.186 -2.817 RESID 155 (Q): H 7.672 7.672 7.574 0.098 RESID 156 (G): N 116.938 116.938 113.572 3.366 RESID 156 (G): C 173.487 173.487 174.861 -1.374 RESID 156 (G): CA 44.636 44.636 43.373 1.263 RESID 156 (G): H 9.758 9.758 8.966 0.792 RESID 157 (P): C 177.032 177.032 176.932 0.100 RESID 157 (P): CA 65.230 65.230 64.642 0.588 RESID 157 (P): CB 29.734 29.734 31.952 -2.218 RESID 158 (K): N 115.461 115.461 115.394 0.067 RESID 158 (K): C 175.647 175.647 175.735 -0.088 RESID 158 (K): CA 53.583 53.583 55.203 -1.620 RESID 158 (K): CB 31.253 31.253 32.368 -1.115 RESID 158 (K): H 8.450 8.450 8.112 0.338 RESID 159 (E): N 126.095 126.095 122.363 3.732 RESID 159 (E): C 174.613 174.613 174.924 -0.311 RESID 159 (E): CA 53.043 53.043 53.490 -0.447 RESID 159 (E): CB 30.960 30.960 30.343 0.617 RESID 159 (E): H 6.953 6.953 7.599 -0.646 RESID 160 (P): C 177.565 177.565 176.961 0.604 RESID 160 (P): CA 62.981 62.981 63.222 -0.241 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.236 3.051 RESID 161 (F): C 176.802 176.802 176.870 -0.068 RESID 161 (F): CA 62.535 62.535 62.269 0.266 RESID 161 (F): CB 38.448 38.448 39.728 -1.280 RESID 161 (F): H 9.394 9.394 9.178 0.216 RESID 162 (R): N 116.012 116.012 117.523 -1.511 RESID 162 (R): C 177.306 177.306 177.405 -0.099 RESID 162 (R): CA 59.309 59.309 58.681 0.628 RESID 162 (R): CB 28.973 28.973 28.749 0.224 RESID 162 (R): H 8.971 8.971 8.395 0.577 RESID 163 (D): N 119.311 119.311 120.764 -1.453 RESID 163 (D): C 178.200 178.200 177.607 0.593 RESID 163 (D): CA 56.674 56.674 56.836 -0.162 RESID 163 (D): CB 39.404 39.404 40.760 -1.356 RESID 163 (D): H 6.904 6.904 7.746 -0.842 RESID 164 (Y): N 124.751 124.751 121.857 2.894 RESID 164 (Y): C 175.827 175.827 177.666 -1.839 RESID 164 (Y): CA 59.022 59.022 60.948 -1.926 RESID 164 (Y): CB 37.334 37.334 38.246 -0.912 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.928 1.523 RESID 165 (V): C 177.809 177.809 177.882 -0.073 RESID 165 (V): CA 65.890 65.890 66.874 -0.983 RESID 165 (V): CB 30.516 30.516 31.079 -0.563 RESID 165 (V): H 8.199 8.199 8.038 0.161 RESID 166 (D): N 117.911 117.911 119.629 -1.718 RESID 166 (D): C 178.810 178.810 178.997 -0.187 RESID 166 (D): CA 57.211 57.211 57.499 -0.288 RESID 166 (D): CB 40.419 40.419 40.141 0.278 RESID 166 (D): H 7.436 7.436 7.811 -0.375 RESID 167 (R): N 119.417 119.417 119.707 -0.290 RESID 167 (R): C 178.956 178.956 178.679 0.277 RESID 167 (R): CA 59.500 59.500 59.583 -0.083 RESID 167 (R): CB 29.748 29.748 30.245 -0.497 RESID 167 (R): H 7.846 7.846 7.954 -0.108 RESID 168 (F): N 124.802 124.802 121.517 3.285 RESID 168 (F): C 177.173 177.173 177.129 0.044 RESID 168 (F): CA 61.738 61.738 61.860 -0.122 RESID 168 (F): CB 38.397 38.397 38.816 -0.419 RESID 168 (F): H 8.937 8.937 8.567 0.370 RESID 169 (Y): N 116.773 116.773 119.403 -2.630 RESID 169 (Y): C 178.933 178.933 177.418 1.515 RESID 169 (Y): CA 62.795 62.795 62.248 0.547 RESID 169 (Y): CB 36.463 36.463 38.470 -2.007 RESID 169 (Y): H 8.588 8.588 8.764 -0.176 RESID 170 (K): N 121.137 121.137 119.350 1.787 RESID 170 (K): C 179.460 179.460 179.212 0.248 RESID 170 (K): CA 59.469 59.469 59.484 -0.015 RESID 170 (K): CB 31.416 31.416 31.986 -0.570 RESID 170 (K): H 8.188 8.188 8.374 -0.186 RESID 171 (T): N 117.164 117.164 116.533 0.631 RESID 171 (T): C 175.757 175.757 176.063 -0.306 RESID 171 (T): CA 65.985 65.985 66.007 -0.022 RESID 171 (T): CB 67.866 67.866 68.605 -0.739 RESID 171 (T): H 7.593 7.593 7.843 -0.250 RESID 172 (L): N 122.652 122.652 121.846 0.806 RESID 172 (L): C 178.272 178.272 179.094 -0.822 RESID 172 (L): CA 57.093 57.093 57.598 -0.505 RESID 172 (L): CB 41.061 41.061 41.578 -0.517 RESID 172 (L): H 7.822 7.822 8.102 -0.280 RESID 173 (R): N 116.836 116.836 117.916 -1.080 RESID 173 (R): C 177.861 177.861 178.345 -0.484 RESID 173 (R): CA 57.454 57.454 57.748 -0.294 RESID 173 (R): CB 28.836 28.836 29.055 -0.219 RESID 173 (R): H 7.868 7.868 8.017 -0.149 RESID 174 (A): N 122.072 122.072 119.347 2.725 RESID 174 (A): C 178.754 178.754 177.521 1.233 RESID 174 (A): CA 53.140 53.140 52.135 1.005 RESID 174 (A): CB 17.696 17.696 18.995 -1.299 RESID 174 (A): H 7.502 7.502 7.259 0.243 RESID 175 (E): N 118.608 118.608 118.956 -0.348 RESID 175 (E): CA 56.862 56.862 55.560 1.302 RESID 175 (E): CB 29.061 29.061 30.470 -1.409 RESID 175 (E): H 7.891 7.891 7.445 0.446 RESID 176 (Q): C 176.010 176.010 174.675 1.335 RESID 176 (Q): CA 55.871 55.871 55.401 0.470 RESID 176 (Q): CB 27.612 27.612 28.070 -0.458 RESID 177 (A): N 123.211 123.211 126.575 -3.364 RESID 177 (A): C 177.935 177.935 175.976 1.959 RESID 177 (A): CA 52.492 52.492 50.784 1.708 RESID 177 (A): CB 18.267 18.267 21.952 -3.685 RESID 177 (A): H 7.910 7.910 8.098 -0.188 RESID 178 (S): N 114.405 114.405 115.422 -1.017 RESID 178 (S): C 174.829 174.829 175.729 -0.900 RESID 178 (S): CA 57.818 57.818 58.651 -0.833 RESID 178 (S): CB 63.324 63.324 64.788 -1.464 RESID 178 (S): H 8.050 8.050 8.369 -0.319 RESID 179 (Q): N 121.601 121.601 121.518 0.083 RESID 179 (Q): CA 56.477 56.477 59.317 -2.840 RESID 179 (Q): CB 28.612 28.612 28.721 -0.109 RESID 179 (Q): H 8.387 8.387 9.104 -0.717 RESID 182 (K): C 177.038 177.038 178.869 -1.831 RESID 183 (N): N 119.440 119.440 119.058 0.382 RESID 183 (N): C 175.535 175.535 177.390 -1.855 RESID 183 (N): CA 53.510 53.510 56.727 -3.217 RESID 183 (N): CB 38.063 38.063 38.439 -0.376 RESID 183 (N): H 8.361 8.361 8.386 -0.025 RESID 184 (A): N 123.874 123.874 122.566 1.308 RESID 184 (A): C 178.395 178.395 179.113 -0.718 RESID 184 (A): CA 53.252 53.252 54.960 -1.708 RESID 184 (A): CB 18.013 18.013 18.320 -0.307 RESID 184 (A): H 8.113 8.113 7.671 0.442 RESID 185 (A): N 122.374 122.374 121.483 0.891 RESID 185 (A): C 179.011 179.011 179.392 -0.381 RESID 185 (A): CA 52.991 52.991 55.584 -2.593 RESID 185 (A): CB 17.509 17.509 18.587 -1.078 RESID 185 (A): H 8.228 8.228 7.879 0.349 RESID 186 (T): N 114.868 114.868 110.178 4.690 RESID 186 (T): C 175.524 175.524 176.888 -1.364 RESID 186 (T): CA 64.805 64.805 65.697 -0.892 RESID 186 (T): CB 68.599 68.599 69.173 -0.574 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 120.172 0.257 RESID 187 (E): C 177.966 177.966 177.576 0.390 RESID 187 (E): CA 59.121 59.121 58.452 0.669 RESID 187 (E): CB 28.388 28.388 30.328 -1.940 RESID 187 (E): H 8.501 8.501 8.148 0.353 RESID 188 (T): N 113.138 113.138 113.638 -0.500 RESID 188 (T): C 176.432 176.432 175.893 0.539 RESID 188 (T): CA 64.518 64.518 64.540 -0.022 RESID 188 (T): CB 68.412 68.412 70.351 -1.939 RESID 188 (T): H 7.655 7.655 8.259 -0.604 RESID 189 (L): N 123.675 123.675 123.652 0.023 RESID 189 (L): C 177.464 177.464 178.276 -0.812 RESID 189 (L): CA 57.020 57.020 58.127 -1.107 RESID 189 (L): CB 41.061 41.061 41.021 0.040 RESID 189 (L): H 7.774 7.774 7.927 -0.153 RESID 190 (L): N 119.986 119.986 120.511 -0.525 RESID 190 (L): C 180.380 180.380 177.848 2.532 RESID 190 (L): CA 57.020 57.020 57.819 -0.799 RESID 190 (L): CB 40.622 40.622 41.173 -0.551 RESID 190 (L): H 7.555 7.555 7.746 -0.191 RESID 191 (V): N 117.204 117.204 112.350 4.854 RESID 191 (V): C 177.419 177.419 178.610 -1.191 RESID 191 (V): CA 65.633 65.633 64.185 1.448 RESID 191 (V): CB 30.956 30.956 31.206 -0.251 RESID 191 (V): H 7.362 7.362 7.308 0.054 RESID 192 (Q): N 117.410 117.410 121.236 -3.826 RESID 192 (Q): C 177.688 177.688 177.771 -0.083 RESID 192 (Q): CA 58.390 58.390 58.565 -0.175 RESID 192 (Q): CB 27.993 27.993 28.619 -0.626 RESID 192 (Q): H 7.833 7.833 8.623 -0.790 RESID 193 (N): N 115.828 115.828 115.150 0.678 RESID 193 (N): C 174.885 174.885 173.983 0.902 RESID 193 (N): CA 52.412 52.412 52.963 -0.551 RESID 193 (N): CB 37.762 37.762 39.467 -1.705 RESID 193 (N): H 7.754 7.754 8.388 -0.634 RESID 194 (A): N 124.973 124.973 122.662 2.311 RESID 194 (A): C 175.707 175.707 176.784 -1.077 RESID 194 (A): CA 51.299 51.299 51.959 -0.660 RESID 194 (A): CB 17.899 17.899 19.617 -1.718 RESID 194 (A): H 7.223 7.223 7.495 -0.272 RESID 195 (N): N 119.681 119.681 119.732 -0.051 RESID 195 (N): C 172.979 172.979 175.356 -2.377 RESID 195 (N): CA 50.977 50.977 52.219 -1.242 RESID 195 (N): CB 34.826 34.826 37.631 -2.805 RESID 195 (N): H 8.998 8.998 8.356 0.642 RESID 196 (P): C 178.957 178.957 178.217 0.740 RESID 196 (P): CA 66.313 66.313 66.038 0.275 RESID 196 (P): CB 31.188 31.188 31.795 -0.607 RESID 197 (D): N 115.972 115.972 117.434 -1.462 RESID 197 (D): C 179.114 179.114 178.106 1.008 RESID 197 (D): CA 56.882 56.882 56.355 0.527 RESID 197 (D): CB 40.323 40.323 40.608 -0.285 RESID 197 (D): H 7.626 7.626 9.121 -1.495 RESID 198 (C): N 116.920 116.920 119.318 -2.398 RESID 198 (C): C 176.548 176.548 176.149 0.399 RESID 198 (C): CA 63.112 63.112 61.797 1.315 RESID 198 (C): CB 27.065 27.065 28.278 -1.213 RESID 198 (C): H 8.484 8.484 7.992 0.492 RESID 199 (K): N 122.047 122.047 121.040 1.007 RESID 199 (K): C 178.115 178.115 178.472 -0.357 RESID 199 (K): CA 60.964 60.964 60.018 0.946 RESID 199 (K): CB 31.374 31.374 32.360 -0.986 RESID 199 (K): H 9.403 9.403 8.561 0.842 RESID 200 (T): N 113.368 113.368 112.659 0.709 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 65.768 0.451 RESID 200 (T): CB 68.305 68.305 68.417 -0.112 RESID 200 (T): H 7.513 7.513 7.707 -0.194 RESID 201 (I): N 122.754 122.754 121.767 0.987 RESID 201 (I): C 178.422 178.422 178.312 0.110 RESID 201 (I): CA 63.967 63.967 63.975 -0.008 RESID 201 (I): CB 37.242 37.242 37.833 -0.591 RESID 201 (I): H 6.717 6.717 7.064 -0.347 RESID 202 (L): N 119.172 119.172 120.364 -1.192 RESID 202 (L): C 180.658 180.658 178.941 1.717 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.428 -0.441 RESID 202 (L): H 8.393 8.393 8.479 -0.086 RESID 203 (K): N 119.364 119.364 118.583 0.781 RESID 203 (K): C 178.347 178.347 177.109 1.238 RESID 203 (K): CA 58.297 58.297 57.960 0.337 RESID 203 (K): CB 30.704 30.704 32.553 -1.849 RESID 203 (K): H 8.407 8.407 8.476 -0.069 RESID 204 (A): N 120.509 120.509 121.092 -0.583 RESID 204 (A): C 178.811 178.811 177.598 1.213 RESID 204 (A): CA 52.929 52.929 51.782 1.147 RESID 204 (A): CB 17.493 17.493 19.323 -1.830 RESID 204 (A): H 7.076 7.076 7.432 -0.356 RESID 205 (L): N 118.566 118.566 120.447 -1.881 RESID 205 (L): C 178.468 178.468 177.441 1.027 RESID 205 (L): CA 55.890 55.890 54.350 1.540 RESID 205 (L): CB 41.396 41.396 42.415 -1.019 RESID 205 (L): H 7.325 7.325 7.248 0.077 RESID 206 (G): N 104.977 104.977 107.463 -2.486 RESID 206 (G): C 171.732 171.732 174.932 -3.200 RESID 206 (G): CA 43.912 43.912 44.334 -0.422 RESID 206 (G): H 7.392 7.392 8.437 -1.045 RESID 207 (P): C 178.103 178.103 177.614 0.489 RESID 207 (P): CA 63.017 63.017 63.916 -0.899 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.862 3.128 RESID 208 (G): C 174.548 174.548 173.983 0.565 RESID 208 (G): CA 44.911 44.911 44.196 0.716 RESID 208 (G): H 8.660 8.660 8.093 0.567 RESID 209 (A): N 123.671 123.671 123.841 -0.170 RESID 209 (A): C 177.737 177.737 177.301 0.436 RESID 209 (A): CA 52.003 52.003 52.521 -0.518 RESID 209 (A): CB 18.649 18.649 19.232 -0.583 RESID 209 (A): H 7.060 7.060 7.710 -0.650 RESID 210 (T): N 113.573 113.573 114.530 -0.957 RESID 210 (T): C 175.876 175.876 176.043 -0.167 RESID 210 (T): CA 59.969 59.969 61.618 -1.649 RESID 210 (T): CB 70.921 70.921 70.168 0.753 RESID 210 (T): H 8.509 8.509 8.009 0.500 RESID 211 (L): N 122.818 122.818 124.044 -1.226 RESID 211 (L): C 179.156 179.156 179.093 0.063 RESID 211 (L): CA 57.717 57.717 58.964 -1.247 RESID 211 (L): CB 40.094 40.094 41.254 -1.160 RESID 211 (L): H 8.808 8.808 8.725 0.083 RESID 212 (E): N 117.954 117.954 119.333 -1.379 RESID 212 (E): C 179.562 179.562 178.869 0.693 RESID 212 (E): CA 59.912 59.912 59.871 0.041 RESID 212 (E): CB 28.175 28.175 29.300 -1.125 RESID 212 (E): H 8.486 8.486 8.785 -0.299 RESID 213 (E): N 120.923 120.923 119.466 1.457 RESID 213 (E): C 180.145 180.145 179.084 1.061 RESID 213 (E): CA 59.008 59.008 59.463 -0.455 RESID 213 (E): CB 28.702 28.702 29.357 -0.655 RESID 213 (E): H 7.686 7.686 7.558 0.128 RESID 214 (M): N 120.367 120.367 119.516 0.851 RESID 214 (M): C 177.479 177.479 178.334 -0.855 RESID 214 (M): CA 59.799 59.799 59.904 -0.105 RESID 214 (M): CB 32.189 32.189 32.597 -0.408 RESID 214 (M): H 8.438 8.438 8.403 0.035 RESID 215 (M): N 117.265 117.265 119.584 -2.319 RESID 215 (M): C 179.727 179.727 178.217 1.510 RESID 215 (M): CA 58.940 58.940 58.414 0.526 RESID 215 (M): CB 31.807 31.807 32.089 -0.282 RESID 215 (M): H 8.680 8.680 8.399 0.281 RESID 216 (T): N 117.065 117.065 115.085 1.980 RESID 216 (T): C 176.723 176.723 176.934 -0.211 RESID 216 (T): CA 66.075 66.075 66.313 -0.238 RESID 216 (T): CB 68.120 68.120 68.748 -0.628 RESID 216 (T): H 8.238 8.238 7.985 0.253 RESID 217 (A): N 123.284 123.284 124.412 -1.128 RESID 217 (A): C 179.598 179.598 178.408 1.190 RESID 217 (A): CA 54.428 54.428 54.370 0.058 RESID 217 (A): CB 18.026 18.026 18.591 -0.565 RESID 217 (A): H 7.900 7.900 8.067 -0.167 RESID 218 (C): N 111.318 111.318 116.219 -4.901 RESID 218 (C): C 175.569 175.569 174.042 1.527 RESID 218 (C): CA 59.945 59.945 58.155 1.790 RESID 218 (C): CB 27.627 27.627 28.505 -0.878 RESID 218 (C): H 7.318 7.318 7.639 -0.321 RESID 219 (Q): N 122.549 122.549 121.654 0.895 RESID 219 (Q): C 176.515 176.515 176.256 0.259 RESID 219 (Q): CA 57.863 57.863 56.996 0.867 RESID 219 (Q): CB 27.685 27.685 28.284 -0.599 RESID 219 (Q): H 7.437 7.437 7.364 0.073 RESID 220 (G): N 110.115 110.115 113.342 -3.227 RESID 220 (G): C 174.546 174.546 173.937 0.609 RESID 220 (G): CA 44.931 44.931 45.474 -0.543 RESID 220 (G): H 8.555 8.555 8.729 -0.174 N HA C CA CB H RESID 3 (V): -0.102 ----- -0.300 -1.811 -2.079 -0.166 RESID 4 (Q): 0.402 ----- 1.240 -0.030 -0.915 -0.214 RESID 5 (N): 1.855 ----- -0.260 -2.905 -1.505 0.035 RESID 6 (L): -4.916 ----- 1.422 -0.133 -1.601 -0.574 RESID 7 (Q): -1.318 ----- -0.037 0.247 -0.395 -0.654 RESID 8 (G): 1.145 ----- 0.273 -0.172 ----- 0.400 RESID 9 (Q): 1.381 ----- -0.417 -1.188 -0.482 -0.164 RESID 10 (M): -1.917 ----- -0.422 -0.380 -0.640 -0.219 RESID 11 (V): 3.785 ----- 0.310 0.765 -0.237 0.057 RESID 12 (H): -0.026 ----- ----- 0.960 0.660 -0.042 RESID 13 (Q): -0.862 ----- -0.349 -0.520 0.759 0.141 RESID 14 (A): -1.044 ----- 0.290 -0.459 -1.656 -0.046 RESID 15 (I): -1.107 ----- -1.798 -0.179 -0.562 -0.318 RESID 16 (S): 0.683 ----- 0.009 -1.820 -0.342 -0.079 RESID 17 (P): ----- ----- 0.390 -0.708 -0.856 ----- RESID 18 (R): -0.706 ----- 1.140 -0.703 -1.088 -0.658 RESID 19 (T): 2.188 ----- -0.889 -0.947 -0.661 0.266 RESID 20 (L): -1.039 ----- -0.678 -0.577 -1.223 -0.637 RESID 21 (N): -1.146 ----- 0.071 -0.795 -1.157 0.223 RESID 22 (A): -0.969 ----- ----- -0.757 -0.621 -0.275 RESID 23 (W): ----- ----- -2.187 -2.006 -0.554 ----- RESID 24 (V): 0.142 ----- 0.461 0.037 -0.520 0.115 RESID 25 (K): -3.476 ----- 0.067 -1.040 -1.548 0.192 RESID 26 (V): ----- ----- -0.536 -1.011 ----- ----- RESID 27 (V): 1.698 ----- 1.338 -0.771 -0.833 -0.111 RESID 28 (E): 0.723 ----- -0.754 -0.514 -0.540 0.585 RESID 29 (E): -1.927 ----- -0.203 -0.057 -0.474 -0.015 RESID 30 (K): -3.601 ----- 0.905 1.052 1.289 0.076 RESID 31 (A): 0.308 ----- -2.666 -1.769 -1.849 0.518 RESID 32 (F): -3.199 ----- 0.244 1.739 -1.258 -0.731 RESID 33 (S): -2.504 ----- -1.260 0.676 -1.392 -0.385 RESID 34 (P): ----- ----- 0.495 0.467 -0.932 ----- RESID 35 (E): -1.755 ----- -0.839 -0.210 -0.011 0.800 RESID 36 (V): -2.498 ----- -0.351 -1.411 -1.361 0.382 RESID 37 (I): -0.848 ----- 0.505 0.005 -1.522 -0.140 RESID 38 (P): ----- ----- 1.158 -0.965 -1.948 ----- RESID 39 (M): -0.185 ----- -0.991 0.416 -0.480 -0.507 RESID 40 (F): -0.029 ----- 1.434 -0.205 -1.364 -0.245 RESID 41 (S): -0.821 ----- 0.004 0.519 ----- 0.137 RESID 42 (A): -1.248 ----- -0.072 -0.113 -1.514 0.251 RESID 44 (S): -2.941 ----- 0.966 -1.066 0.130 -0.464 RESID 45 (E): 4.149 ----- 1.221 0.163 -1.290 -0.029 RESID 46 (G): 4.557 ----- 0.036 0.530 ----- 0.787 RESID 47 (A): -4.388 ----- 1.377 0.611 -0.240 -0.043 RESID 48 (T): -6.782 ----- 0.068 -0.948 0.319 0.527 RESID 49 (P): ----- ----- -1.517 0.469 -1.910 ----- RESID 50 (Q): -0.828 ----- 1.103 0.546 -0.182 0.415 RESID 51 (D): 0.419 ----- -0.817 -0.057 0.041 0.247 RESID 52 (L): 0.653 ----- -0.127 -0.498 -2.339 -0.300 RESID 53 (N): 0.935 ----- 0.592 -0.023 -1.841 0.195 RESID 54 (T): 2.156 ----- 0.724 -0.371 -1.322 0.337 RESID 55 (M): 0.980 ----- 0.180 1.968 0.525 -0.078 RESID 56 (L): 0.916 ----- -0.459 0.125 -1.099 0.476 RESID 57 (N): -2.123 ----- -0.643 -1.251 -1.238 -0.275 RESID 58 (T): -3.015 ----- -0.715 -1.608 -0.148 -0.389 RESID 59 (V): 4.402 ----- -0.650 2.035 -0.727 -0.243 RESID 60 (G): 2.252 ----- -0.791 -2.414 ----- 0.689 RESID 61 (G): 0.414 ----- -1.496 -1.052 ----- -0.190 RESID 62 (H): -3.558 ----- ----- -0.405 0.389 0.449 RESID 63 (Q): -4.957 ----- 1.471 0.841 -0.860 0.275 RESID 64 (A): 0.033 ----- 1.372 -0.152 -0.854 0.163 RESID 65 (A): 0.306 ----- -0.064 -0.704 -1.175 -0.347 RESID 66 (M): -2.556 ----- 1.099 -2.105 -2.355 -0.161 RESID 67 (Q): 2.142 ----- -0.087 -0.350 -1.279 -0.028 RESID 68 (M): -0.817 ----- 1.251 0.594 -0.492 -0.136 RESID 69 (L): 3.358 ----- -0.396 0.521 -0.540 -0.110 RESID 70 (K): -0.618 ----- 0.253 -1.028 -1.476 -0.055 RESID 71 (E): 0.895 ----- 0.223 0.054 -0.754 0.226 RESID 72 (T): 1.064 ----- -0.574 -0.436 -0.513 0.114 RESID 73 (I): 0.263 ----- -0.735 -0.426 -0.824 -0.327 RESID 74 (N): -1.183 ----- 1.036 -1.147 -1.160 -0.417 RESID 75 (E): 1.406 ----- 0.956 -0.156 -0.776 0.048 RESID 76 (E): 1.646 ----- 0.913 -0.664 -2.326 -0.022 RESID 77 (A): 3.026 ----- -0.694 -0.429 -1.338 0.312 RESID 78 (A): -0.911 ----- 1.395 -0.715 -1.466 -0.291 RESID 79 (E): 2.454 ----- -0.089 -0.868 -1.528 0.076 RESID 80 (W): -0.494 ----- 1.190 0.906 -0.892 -0.324 RESID 81 (D): 0.386 ----- 0.762 -0.070 -1.889 -0.026 RESID 82 (R): 2.097 ----- 0.023 0.043 -0.689 0.399 RESID 83 (L): -1.337 ----- -0.832 -1.821 -0.864 -0.295 RESID 84 (H): 3.164 ----- ----- 0.144 -1.974 -0.333 RESID 85 (P): ----- ----- 0.220 0.063 -1.527 ----- RESID 86 (V): 1.934 ----- 0.216 -1.003 -0.558 0.122 RESID 87 (H): 3.218 ----- ----- 0.647 -1.426 0.610 RESID 88 (A): -0.948 ----- -0.835 -0.412 -0.327 -0.416 RESID 89 (G): 0.132 ----- -1.464 0.235 ----- -0.616 RESID 90 (P): ----- ----- 0.521 -0.424 -1.565 ----- RESID 91 (I): 5.377 ----- 0.313 -0.629 -0.857 0.171 RESID 92 (A): 0.851 ----- -2.280 -0.563 -1.187 -0.227 RESID 93 (P): ----- ----- 0.996 -0.901 -1.252 ----- RESID 94 (G): 8.494 ----- 0.458 -0.041 ----- 0.454 RESID 95 (Q): 1.214 ----- -0.152 0.087 -2.050 -0.137 RESID 96 (M): 1.752 ----- 0.152 0.843 -0.953 0.113 RESID 97 (R): -1.224 ----- -1.691 -1.652 -2.057 0.078 RESID 98 (E): -2.496 ----- -0.225 -0.840 -0.707 -0.300 RESID 99 (P): ----- ----- 0.430 0.231 ----- ----- RESID 100 (R): 1.284 ----- -0.012 -1.257 -1.689 1.228 RESID 101 (G): 8.433 ----- 0.050 0.604 ----- 2.399 RESID 102 (S): -0.266 ----- 1.071 -0.165 -1.054 0.815 RESID 103 (D): -0.422 ----- 1.873 -0.502 0.237 -0.063 RESID 104 (I): 7.099 ----- -3.799 1.292 -1.707 -0.076 RESID 105 (A): -5.699 ----- -0.324 -1.542 -1.547 -0.645 RESID 106 (G): -4.317 ----- -1.768 -0.814 ----- -0.361 RESID 107 (T): -1.524 ----- 1.352 -1.503 -0.801 0.202 RESID 108 (T): -6.438 ----- -0.892 -0.980 -0.804 -0.521 RESID 109 (S): -4.719 ----- 0.412 -3.316 -0.893 -0.693 RESID 110 (T): -0.881 ----- 0.109 -0.981 0.406 0.134 RESID 111 (L): -0.654 ----- -0.134 -1.044 -1.220 0.059 RESID 112 (Q): -1.057 ----- 1.166 -0.415 -0.956 -0.714 RESID 113 (E): 1.127 ----- -1.304 -0.759 -0.864 -0.068 RESID 114 (Q): -1.206 ----- -0.404 0.105 -1.992 -0.226 RESID 115 (I): -1.670 ----- 1.190 0.372 -0.493 -0.051 RESID 116 (G): 3.216 ----- 0.437 -0.062 ----- -0.010 RESID 117 (W): 0.840 ----- 0.734 2.890 -2.644 0.379 RESID 118 (M): -1.652 ----- 0.085 1.454 1.514 0.076 RESID 119 (T): -3.609 ----- -0.910 -0.875 0.347 0.021 RESID 120 (H): 0.304 ----- ----- 0.389 -3.216 -0.713 RESID 121 (N): -0.371 ----- -0.760 -1.785 0.949 -0.029 RESID 123 (P): ----- ----- 1.465 0.461 -0.496 ----- RESID 124 (I): 0.951 ----- 1.472 1.546 -0.676 -0.462 RESID 125 (P): ----- ----- -0.815 0.326 -1.975 ----- RESID 126 (V): -2.377 ----- -0.611 -0.342 -0.611 0.852 RESID 127 (G): -2.351 ----- -0.849 -0.503 ----- -0.780 RESID 128 (E): -0.190 ----- 0.931 -1.308 -1.087 -0.039 RESID 129 (I): 1.835 ----- -1.406 1.175 0.658 0.010 RESID 130 (Y): -2.971 ----- 0.916 -5.125 -1.940 -0.550 RESID 131 (K): -2.525 ----- -1.146 0.168 -1.118 0.085 RESID 132 (R): -0.717 ----- 0.183 0.375 -1.135 -0.402 RESID 133 (W): 2.587 ----- -0.514 -0.971 0.205 0.257 RESID 134 (I): -0.360 ----- -0.058 -0.819 -0.558 0.447 RESID 135 (I): 1.551 ----- 0.370 0.380 -1.099 0.601 RESID 136 (L): 1.994 ----- 1.818 0.317 -1.101 -0.027 RESID 137 (G): 1.325 ----- -0.533 -0.146 ----- 0.042 RESID 138 (L): 0.336 ----- 0.087 -0.050 -0.442 1.067 RESID 139 (N): 0.303 ----- 0.292 -0.053 0.069 0.241 RESID 140 (K): -0.681 ----- -0.128 0.136 -0.793 -0.063 RESID 141 (I): 0.338 ----- 0.338 -0.668 -0.693 -0.144 RESID 142 (V): 0.040 ----- 0.807 -1.166 -0.351 0.058 RESID 143 (R): -1.192 ----- 0.182 -1.083 -1.067 -0.561 RESID 144 (M): 0.631 ----- -1.139 0.460 -0.766 0.129 RESID 145 (Y): -0.566 ----- 0.575 -0.627 -0.514 -0.137 RESID 146 (S): 6.827 ----- ----- 0.862 -1.330 0.659 RESID 147 (P): ----- ----- 0.432 0.414 -0.982 ----- RESID 148 (T): 3.675 ----- 0.726 0.404 -1.731 0.120 RESID 149 (S): 0.815 ----- 2.442 -0.560 -2.021 -0.170 RESID 150 (I): 4.256 ----- -0.150 -1.107 0.349 -0.094 RESID 151 (L): -2.178 ----- 0.871 -1.293 -0.361 -0.293 RESID 152 (D): 3.867 ----- 0.274 0.685 1.203 -0.718 RESID 153 (I): -0.799 ----- -1.158 -1.116 -0.834 -0.028 RESID 154 (R): -1.710 ----- 0.524 -0.355 -1.079 0.148 RESID 155 (Q): 1.755 ----- 0.729 -0.625 -2.817 0.098 RESID 156 (G): 3.366 ----- -1.374 1.263 ----- 0.792 RESID 157 (P): ----- ----- 0.100 0.588 -2.218 ----- RESID 158 (K): 0.067 ----- -0.088 -1.620 -1.115 0.338 RESID 159 (E): 3.732 ----- -0.311 -0.447 0.617 -0.646 RESID 160 (P): ----- ----- 0.604 -0.241 -0.572 ----- RESID 161 (F): 3.051 ----- -0.068 0.266 -1.280 0.216 RESID 162 (R): -1.511 ----- -0.099 0.628 0.224 0.577 RESID 163 (D): -1.453 ----- 0.593 -0.162 -1.356 -0.842 RESID 164 (Y): 2.894 ----- -1.839 -1.926 -0.912 -0.080 RESID 165 (V): 1.523 ----- -0.073 -0.983 -0.563 0.161 RESID 166 (D): -1.718 ----- -0.187 -0.288 0.278 -0.375 RESID 167 (R): -0.290 ----- 0.277 -0.083 -0.497 -0.108 RESID 168 (F): 3.285 ----- 0.044 -0.122 -0.419 0.370 RESID 169 (Y): -2.630 ----- 1.515 0.547 -2.007 -0.176 RESID 170 (K): 1.787 ----- 0.248 -0.015 -0.570 -0.186 RESID 171 (T): 0.631 ----- -0.306 -0.022 -0.739 -0.250 RESID 172 (L): 0.806 ----- -0.822 -0.505 -0.517 -0.280 RESID 173 (R): -1.080 ----- -0.484 -0.294 -0.219 -0.149 RESID 174 (A): 2.725 ----- 1.233 1.005 -1.299 0.243 RESID 175 (E): -0.348 ----- ----- 1.302 -1.409 0.446 RESID 176 (Q): ----- ----- 1.335 0.470 -0.458 ----- RESID 177 (A): -3.364 ----- 1.959 1.708 -3.685 -0.188 RESID 178 (S): -1.017 ----- -0.900 -0.833 -1.464 -0.319 RESID 179 (Q): 0.083 ----- ----- -2.840 -0.109 -0.717 RESID 182 (K): ----- ----- -1.831 ----- ----- ----- RESID 183 (N): 0.382 ----- -1.855 -3.217 -0.376 -0.025 RESID 184 (A): 1.308 ----- -0.718 -1.708 -0.307 0.442 RESID 185 (A): 0.891 ----- -0.381 -2.593 -1.078 0.349 RESID 186 (T): 4.690 ----- -1.364 -0.892 -0.574 0.056 RESID 187 (E): 0.257 ----- 0.390 0.669 -1.940 0.353 RESID 188 (T): -0.500 ----- 0.539 -0.022 -1.939 -0.604 RESID 189 (L): 0.023 ----- -0.812 -1.107 0.040 -0.153 RESID 190 (L): -0.525 ----- 2.532 -0.799 -0.551 -0.191 RESID 191 (V): 4.854 ----- -1.191 1.448 -0.251 0.054 RESID 192 (Q): -3.826 ----- -0.083 -0.175 -0.626 -0.790 RESID 193 (N): 0.678 ----- 0.902 -0.551 -1.705 -0.634 RESID 194 (A): 2.311 ----- -1.077 -0.660 -1.718 -0.272 RESID 195 (N): -0.051 ----- -2.377 -1.242 -2.805 0.642 RESID 196 (P): ----- ----- 0.740 0.275 -0.607 ----- RESID 197 (D): -1.462 ----- 1.008 0.527 -0.285 -1.495 RESID 198 (C): -2.398 ----- 0.399 1.315 -1.213 0.492 RESID 199 (K): 1.007 ----- -0.357 0.946 -0.986 0.842 RESID 200 (T): 0.709 ----- -0.147 0.451 -0.112 -0.194 RESID 201 (I): 0.987 ----- 0.110 -0.008 -0.591 -0.347 RESID 202 (L): -1.192 ----- 1.717 -0.628 -0.441 -0.086 RESID 203 (K): 0.781 ----- 1.238 0.337 -1.849 -0.069 RESID 204 (A): -0.583 ----- 1.213 1.147 -1.830 -0.356 RESID 205 (L): -1.881 ----- 1.027 1.540 -1.019 0.077 RESID 206 (G): -2.486 ----- -3.200 -0.422 ----- -1.045 RESID 207 (P): ----- ----- 0.489 -0.899 -1.159 ----- RESID 208 (G): 3.128 ----- 0.565 0.716 ----- 0.567 RESID 209 (A): -0.170 ----- 0.436 -0.518 -0.583 -0.650 RESID 210 (T): -0.957 ----- -0.167 -1.649 0.753 0.500 RESID 211 (L): -1.226 ----- 0.063 -1.247 -1.160 0.083 RESID 212 (E): -1.379 ----- 0.693 0.041 -1.125 -0.299 RESID 213 (E): 1.457 ----- 1.061 -0.455 -0.655 0.128 RESID 214 (M): 0.851 ----- -0.855 -0.105 -0.408 0.035 RESID 215 (M): -2.319 ----- 1.510 0.526 -0.282 0.281 RESID 216 (T): 1.980 ----- -0.211 -0.238 -0.628 0.253 RESID 217 (A): -1.128 ----- 1.190 0.058 -0.565 -0.167 RESID 218 (C): -4.901 ----- 1.527 1.790 -0.878 -0.321 RESID 219 (Q): 0.895 ----- 0.259 0.867 -0.599 0.073 RESID 220 (G): -3.227 ----- 0.609 -0.543 ----- -0.174 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 196 Average Difference: -0.090 +/- 2.496 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.004 ppm Count: 206 Average Difference: -0.056 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 214 Average Difference: 0.286 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 196 Average Difference: 0.914 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 196 Average Difference: 0.014 +/- 0.447 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.794 4.997 RESID 2 (I): C 175.063 175.063 174.497 0.566 RESID 2 (I): CA 60.065 60.065 59.878 0.187 RESID 2 (I): CB 36.867 36.867 41.165 -4.298 RESID 2 (I): H 8.831 8.831 8.073 0.758 RESID 3 (V): N 123.354 123.354 124.331 -0.977 RESID 3 (V): C 173.617 173.617 173.483 0.134 RESID 3 (V): CA 58.823 58.823 60.034 -1.211 RESID 3 (V): CB 34.329 34.329 37.000 -2.671 RESID 3 (V): H 8.860 8.860 9.020 -0.160 RESID 4 (Q): N 122.481 122.481 123.856 -1.375 RESID 4 (Q): C 176.888 176.888 175.612 1.276 RESID 4 (Q): CA 54.550 54.550 54.676 -0.126 RESID 4 (Q): CB 29.830 29.830 30.573 -0.743 RESID 4 (Q): H 8.296 8.296 8.537 -0.241 RESID 5 (N): N 124.947 124.947 124.745 0.202 RESID 5 (N): C 177.119 177.119 177.057 0.062 RESID 5 (N): CA 50.735 50.735 53.449 -2.714 RESID 5 (N): CB 38.044 38.044 39.600 -1.556 RESID 5 (N): H 8.826 8.826 8.884 -0.058 RESID 6 (L): N 119.183 119.183 124.203 -5.020 RESID 6 (L): C 178.117 178.117 177.611 0.506 RESID 6 (L): CA 56.988 56.988 57.434 -0.446 RESID 6 (L): CB 40.486 40.486 42.152 -1.666 RESID 6 (L): H 8.105 8.105 8.765 -0.660 RESID 7 (Q): N 116.388 116.388 118.055 -1.667 RESID 7 (Q): C 176.227 176.227 176.089 0.138 RESID 7 (Q): CA 55.791 55.791 55.188 0.603 RESID 7 (Q): CB 27.704 27.704 28.826 -1.123 RESID 7 (Q): H 7.501 7.501 8.369 -0.868 RESID 8 (G): N 108.183 108.183 106.076 2.107 RESID 8 (G): C 174.173 174.173 173.846 0.327 RESID 8 (G): CA 45.064 45.064 45.142 -0.078 RESID 8 (G): H 8.026 8.026 7.559 0.467 RESID 9 (Q): N 120.487 120.487 119.086 1.401 RESID 9 (Q): C 175.131 175.131 175.521 -0.390 RESID 9 (Q): CA 53.886 53.886 55.062 -1.177 RESID 9 (Q): CB 28.735 28.735 29.210 -0.475 RESID 9 (Q): H 7.851 7.851 7.991 -0.140 RESID 10 (M): N 121.210 121.210 122.664 -1.454 RESID 10 (M): C 175.932 175.932 176.589 -0.657 RESID 10 (M): CA 53.785 53.785 54.014 -0.229 RESID 10 (M): CB 30.347 30.347 31.069 -0.722 RESID 10 (M): H 8.400 8.400 8.595 -0.195 RESID 11 (V): N 120.416 120.416 120.442 -0.026 RESID 11 (V): C 174.205 174.205 174.229 -0.024 RESID 11 (V): CA 59.235 59.235 59.047 0.188 RESID 11 (V): CB 34.596 34.596 35.010 -0.414 RESID 11 (V): H 9.040 9.040 8.911 0.129 RESID 12 (H): N 121.909 121.909 119.480 2.429 RESID 12 (H): CA 56.870 56.870 54.110 2.760 RESID 12 (H): CB 31.668 31.668 30.341 1.327 RESID 12 (H): H 8.642 8.642 7.558 1.084 RESID 13 (Q): N 126.082 126.082 123.989 2.093 RESID 13 (Q): C 173.720 173.720 174.634 -0.914 RESID 13 (Q): CA 53.626 53.626 54.317 -0.691 RESID 13 (Q): CB 31.475 31.475 30.495 0.980 RESID 13 (Q): H 7.896 7.896 8.196 -0.300 RESID 14 (A): N 125.781 125.781 127.547 -1.766 RESID 14 (A): C 178.131 178.131 177.966 0.165 RESID 14 (A): CA 51.739 51.739 52.302 -0.563 RESID 14 (A): CB 18.009 18.009 19.551 -1.542 RESID 14 (A): H 8.247 8.247 8.353 -0.106 RESID 15 (I): N 121.877 121.877 121.558 0.319 RESID 15 (I): C 174.650 174.650 176.741 -2.091 RESID 15 (I): CA 61.603 61.603 61.598 0.005 RESID 15 (I): CB 37.613 37.613 37.944 -0.331 RESID 15 (I): H 8.202 8.202 8.410 -0.208 RESID 16 (S): N 123.697 123.697 121.823 1.874 RESID 16 (S): C 174.298 174.298 174.534 -0.236 RESID 16 (S): CA 55.836 55.836 56.655 -0.819 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.424 -0.040 RESID 17 (P): C 178.827 178.827 178.212 0.615 RESID 17 (P): CA 64.869 64.869 65.200 -0.331 RESID 17 (P): CB 31.142 31.142 31.787 -0.645 RESID 18 (R): N 116.504 116.504 117.209 -0.705 RESID 18 (R): C 179.351 179.351 178.066 1.285 RESID 18 (R): CA 58.833 58.833 59.892 -1.059 RESID 18 (R): CB 28.926 28.926 30.137 -1.211 RESID 18 (R): H 7.897 7.897 7.667 0.230 RESID 19 (T): N 119.908 119.908 117.721 2.187 RESID 19 (T): C 175.817 175.817 176.717 -0.900 RESID 19 (T): CA 65.762 65.762 66.692 -0.930 RESID 19 (T): CB 67.762 67.762 68.405 -0.643 RESID 19 (T): H 7.618 7.618 7.353 0.265 RESID 20 (L): N 121.346 121.346 121.662 -0.316 RESID 20 (L): C 178.591 178.591 178.840 -0.249 RESID 20 (L): CA 57.830 57.830 58.236 -0.406 RESID 20 (L): CB 40.426 40.426 41.488 -1.062 RESID 20 (L): H 7.956 7.956 8.557 -0.601 RESID 21 (N): N 116.331 116.331 117.345 -1.014 RESID 21 (N): C 177.526 177.526 177.380 0.146 RESID 21 (N): CA 55.679 55.679 56.154 -0.475 RESID 21 (N): CB 37.657 37.657 38.347 -0.690 RESID 21 (N): H 8.517 8.517 8.305 0.212 RESID 22 (A): N 122.526 122.526 123.335 -0.809 RESID 22 (A): CA 54.428 54.428 55.159 -0.731 RESID 22 (A): CB 17.409 17.409 18.118 -0.709 RESID 22 (A): H 7.702 7.702 7.965 -0.263 RESID 23 (W): C 175.906 175.906 178.100 -2.194 RESID 23 (W): CA 58.122 58.122 60.175 -2.053 RESID 23 (W): CB 29.341 29.341 29.853 -0.512 RESID 24 (V): N 118.480 118.480 119.588 -1.108 RESID 24 (V): C 178.306 178.306 177.515 0.791 RESID 24 (V): CA 66.097 66.097 65.718 0.380 RESID 24 (V): CB 30.675 30.675 31.510 -0.835 RESID 24 (V): H 8.221 8.221 8.185 0.036 RESID 25 (K): N 118.035 118.035 121.052 -3.017 RESID 25 (K): C 178.704 178.704 178.435 0.269 RESID 25 (K): CA 58.386 58.386 59.575 -1.189 RESID 25 (K): CB 30.792 30.792 32.312 -1.520 RESID 25 (K): H 7.698 7.698 7.514 0.184 RESID 26 (V): C 177.469 177.469 177.992 -0.523 RESID 26 (V): CA 65.601 65.601 66.649 -1.048 RESID 27 (V): N 120.533 120.533 118.758 1.775 RESID 27 (V): C 179.017 179.017 177.779 1.238 RESID 27 (V): CA 65.302 65.302 65.984 -0.682 RESID 27 (V): CB 29.846 29.846 30.630 -0.784 RESID 27 (V): H 7.246 7.246 7.360 -0.114 RESID 28 (E): N 119.999 119.999 118.938 1.061 RESID 28 (E): C 178.548 178.548 179.270 -0.722 RESID 28 (E): CA 58.829 58.829 59.446 -0.617 RESID 28 (E): CB 28.996 28.996 29.485 -0.489 RESID 28 (E): H 8.163 8.163 7.499 0.664 RESID 29 (E): N 116.358 116.358 118.903 -2.545 RESID 29 (E): C 178.425 178.425 178.899 -0.474 RESID 29 (E): CA 58.042 58.042 57.884 0.158 RESID 29 (E): CB 29.953 29.953 30.269 -0.316 RESID 29 (E): H 8.002 8.002 8.021 -0.019 RESID 30 (K): N 115.943 115.943 120.260 -4.317 RESID 30 (K): C 176.723 176.723 175.662 1.061 RESID 30 (K): CA 54.979 54.979 53.988 0.991 RESID 30 (K): CB 31.428 31.428 29.983 1.445 RESID 30 (K): H 8.310 8.310 8.331 -0.021 RESID 31 (A): N 123.665 123.665 123.340 0.325 RESID 31 (A): C 174.015 174.015 176.659 -2.644 RESID 31 (A): CA 52.642 52.642 54.434 -1.792 RESID 31 (A): CB 16.588 16.588 18.430 -1.842 RESID 31 (A): H 7.781 7.781 7.279 0.502 RESID 32 (F): N 113.862 113.862 117.146 -3.284 RESID 32 (F): C 174.661 174.661 174.441 0.220 RESID 32 (F): CA 57.609 57.609 55.868 1.741 RESID 32 (F): CB 36.578 36.578 37.841 -1.263 RESID 32 (F): H 7.179 7.179 8.015 -0.836 RESID 33 (S): N 114.864 114.864 118.904 -4.040 RESID 33 (S): C 173.330 173.330 174.192 -0.862 RESID 33 (S): CA 56.575 56.575 58.048 -1.473 RESID 33 (S): CB 62.710 62.710 63.202 -0.492 RESID 33 (S): H 7.105 7.105 7.566 -0.461 RESID 34 (P): C 178.587 178.587 178.493 0.094 RESID 34 (P): CA 65.758 65.758 65.319 0.439 RESID 34 (P): CB 30.853 30.853 31.822 -0.969 RESID 35 (E): N 116.240 116.240 117.469 -1.229 RESID 35 (E): C 177.344 177.344 178.716 -1.372 RESID 35 (E): CA 58.325 58.325 58.964 -0.639 RESID 35 (E): CB 28.896 28.896 29.090 -0.194 RESID 35 (E): H 8.506 8.506 8.842 -0.336 RESID 36 (V): N 117.206 117.206 119.780 -2.574 RESID 36 (V): C 176.812 176.812 177.630 -0.818 RESID 36 (V): CA 64.643 64.643 66.181 -1.538 RESID 36 (V): CB 30.708 30.708 31.745 -1.037 RESID 36 (V): H 8.179 8.179 7.952 0.227 RESID 37 (I): N 119.576 119.576 120.447 -0.871 RESID 37 (I): C 175.364 175.364 174.959 0.405 RESID 37 (I): CA 67.294 67.294 67.118 0.176 RESID 37 (I): CB 34.031 34.031 35.548 -1.517 RESID 37 (I): H 7.438 7.438 7.531 -0.093 RESID 38 (P): C 180.208 180.208 179.058 1.150 RESID 38 (P): CA 64.991 64.991 65.959 -0.968 RESID 38 (P): CB 29.647 29.647 31.594 -1.947 RESID 39 (M): N 116.413 116.413 116.585 -0.172 RESID 39 (M): C 177.328 177.328 178.341 -1.013 RESID 39 (M): CA 57.774 57.774 57.419 0.355 RESID 39 (M): CB 31.107 31.107 31.615 -0.508 RESID 39 (M): H 7.024 7.024 7.535 -0.511 RESID 40 (F): N 120.989 120.989 121.188 -0.199 RESID 40 (F): C 178.739 178.739 177.221 1.518 RESID 40 (F): CA 61.458 61.458 61.975 -0.517 RESID 40 (F): CB 37.571 37.571 38.921 -1.350 RESID 40 (F): H 8.736 8.736 8.980 -0.244 RESID 41 (S): N 114.834 114.834 116.198 -1.364 RESID 41 (S): C 175.784 175.784 176.559 -0.775 RESID 41 (S): CA 61.979 61.979 61.416 0.563 RESID 41 (S): H 8.329 8.329 8.131 0.198 RESID 42 (A): N 122.458 122.458 125.284 -2.826 RESID 42 (A): C 180.324 180.324 180.278 0.046 RESID 42 (A): CA 54.372 54.372 54.668 -0.296 RESID 42 (A): CB 17.418 17.418 18.571 -1.153 RESID 42 (A): H 7.710 7.710 7.572 0.138 RESID 44 (S): N 109.668 109.668 110.683 -1.015 RESID 44 (S): C 174.789 174.789 174.164 0.625 RESID 44 (S): CA 57.032 57.032 57.236 -0.204 RESID 44 (S): CB 62.801 62.801 62.554 0.247 RESID 44 (S): H 7.079 7.079 7.581 -0.502 RESID 45 (E): N 125.622 125.622 123.000 2.622 RESID 45 (E): C 178.227 178.227 177.388 0.839 RESID 45 (E): CA 57.752 57.752 57.374 0.378 RESID 45 (E): CB 28.288 28.288 29.083 -0.795 RESID 45 (E): H 7.015 7.015 7.247 -0.232 RESID 46 (G): N 115.828 115.828 110.921 4.907 RESID 46 (G): C 174.318 174.318 173.919 0.399 RESID 46 (G): CA 45.438 45.438 45.203 0.235 RESID 46 (G): H 9.212 9.212 8.608 0.604 RESID 47 (A): N 120.284 120.284 124.561 -4.277 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 51.973 0.726 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.444 -0.028 RESID 48 (T): N 109.449 109.449 115.538 -6.089 RESID 48 (T): C 174.625 174.625 174.599 0.026 RESID 48 (T): CA 59.499 59.499 59.441 0.058 RESID 48 (T): CB 68.913 68.913 68.725 0.188 RESID 48 (T): H 8.718 8.718 7.966 0.752 RESID 49 (P): C 176.943 176.943 178.588 -1.645 RESID 49 (P): CA 66.751 66.751 66.228 0.523 RESID 49 (P): CB 29.736 29.736 31.628 -1.892 RESID 50 (Q): N 116.424 116.424 117.264 -0.840 RESID 50 (Q): C 178.919 178.919 177.789 1.130 RESID 50 (Q): CA 59.693 59.693 59.151 0.542 RESID 50 (Q): CB 28.084 28.084 28.306 -0.222 RESID 50 (Q): H 8.342 8.342 7.938 0.404 RESID 51 (D): N 120.826 120.826 120.331 0.495 RESID 51 (D): C 178.224 178.224 179.002 -0.778 RESID 51 (D): CA 57.228 57.228 57.197 0.032 RESID 51 (D): CB 40.617 40.617 40.492 0.125 RESID 51 (D): H 7.919 7.919 7.599 0.320 RESID 52 (L): N 120.317 120.317 119.846 0.471 RESID 52 (L): C 178.982 178.982 178.979 0.003 RESID 52 (L): CA 57.690 57.690 58.127 -0.437 RESID 52 (L): CB 39.442 39.442 41.735 -2.293 RESID 52 (L): H 8.039 8.039 8.315 -0.276 RESID 53 (N): N 118.163 118.163 117.236 0.927 RESID 53 (N): C 178.149 178.149 177.540 0.609 RESID 53 (N): CA 56.040 56.040 56.106 -0.066 RESID 53 (N): CB 36.716 36.716 38.317 -1.601 RESID 53 (N): H 8.595 8.595 8.374 0.221 RESID 54 (T): N 120.183 120.183 118.131 2.052 RESID 54 (T): C 177.093 177.093 176.773 0.320 RESID 54 (T): CA 66.747 66.747 66.781 -0.034 RESID 54 (T): CB 67.605 67.605 68.562 -0.957 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.436 -0.062 RESID 55 (M): C 179.477 179.477 178.707 0.770 RESID 55 (M): CA 59.922 59.922 58.435 1.487 RESID 55 (M): CB 32.091 32.091 32.059 0.032 RESID 55 (M): H 7.905 7.905 7.948 -0.043 RESID 56 (L): N 121.034 121.034 120.516 0.518 RESID 56 (L): C 178.977 178.977 179.469 -0.492 RESID 56 (L): CA 57.690 57.690 58.317 -0.627 RESID 56 (L): CB 40.223 40.223 41.510 -1.287 RESID 56 (L): H 8.525 8.525 8.004 0.521 RESID 57 (N): N 116.447 116.447 118.562 -2.115 RESID 57 (N): C 177.102 177.102 178.169 -1.067 RESID 57 (N): CA 54.773 54.773 56.010 -1.237 RESID 57 (N): CB 37.490 37.490 37.974 -0.484 RESID 57 (N): H 8.375 8.375 8.671 -0.296 RESID 58 (T): N 111.724 111.724 115.522 -3.798 RESID 58 (T): C 174.958 174.958 175.715 -0.757 RESID 58 (T): CA 63.653 63.653 65.558 -1.905 RESID 58 (T): CB 68.986 68.986 69.139 -0.153 RESID 58 (T): H 7.483 7.483 7.746 -0.263 RESID 59 (V): N 120.153 120.153 114.512 5.641 RESID 59 (V): C 175.994 175.994 176.768 -0.774 RESID 59 (V): CA 62.564 62.564 60.293 2.271 RESID 59 (V): CB 30.523 30.523 31.631 -1.109 RESID 59 (V): H 7.307 7.307 7.438 -0.131 RESID 60 (G): N 113.309 113.309 110.598 2.711 RESID 60 (G): C 174.472 174.472 175.288 -0.816 RESID 60 (G): CA 44.892 44.892 47.197 -2.305 RESID 60 (G): H 8.197 8.197 7.478 0.719 RESID 61 (G): N 108.981 108.981 108.356 0.625 RESID 61 (G): C 173.931 173.931 175.361 -1.430 RESID 61 (G): CA 44.938 44.938 45.781 -0.843 RESID 61 (G): H 8.205 8.205 8.269 -0.064 RESID 62 (H): N 119.423 119.423 123.322 -3.899 RESID 62 (H): CA 55.375 55.375 54.725 0.650 RESID 62 (H): CB 28.338 28.338 28.605 -0.268 RESID 62 (H): H 8.249 8.249 7.593 0.655 RESID 63 (Q): N 120.112 120.112 124.921 -4.809 RESID 63 (Q): C 178.619 178.619 176.852 1.767 RESID 63 (Q): CA 60.016 60.016 59.410 0.606 RESID 63 (Q): CB 27.470 27.470 28.407 -0.937 RESID 63 (Q): H 8.312 8.312 8.100 0.212 RESID 64 (A): N 122.070 122.070 122.645 -0.575 RESID 64 (A): C 180.645 180.645 178.656 1.989 RESID 64 (A): CA 54.363 54.363 54.761 -0.398 RESID 64 (A): CB 16.830 16.830 17.952 -1.122 RESID 64 (A): H 8.646 8.646 8.624 0.022 RESID 65 (A): N 122.101 122.101 120.988 1.113 RESID 65 (A): C 179.165 179.165 179.124 0.041 RESID 65 (A): CA 54.323 54.323 54.731 -0.408 RESID 65 (A): CB 17.403 17.403 18.352 -0.949 RESID 65 (A): H 7.938 7.938 7.837 0.101 RESID 66 (M): N 115.922 115.922 118.486 -2.564 RESID 66 (M): C 179.437 179.437 178.363 1.074 RESID 66 (M): CA 56.210 56.210 58.307 -2.097 RESID 66 (M): CB 29.680 29.680 32.021 -2.341 RESID 66 (M): H 8.328 8.328 8.497 -0.169 RESID 67 (Q): N 120.598 120.598 118.434 2.164 RESID 67 (Q): C 178.374 178.374 178.666 -0.292 RESID 67 (Q): CA 58.420 58.420 58.871 -0.451 RESID 67 (Q): CB 26.882 26.882 28.351 -1.469 RESID 67 (Q): H 8.174 8.174 8.230 -0.056 RESID 68 (M): N 119.693 119.693 118.975 0.718 RESID 68 (M): C 179.669 179.669 179.084 0.585 RESID 68 (M): CA 58.406 58.406 59.429 -1.023 RESID 68 (M): CB 31.717 31.717 32.673 -0.956 RESID 68 (M): H 7.557 7.557 7.746 -0.189 RESID 69 (L): N 123.248 123.248 119.869 3.379 RESID 69 (L): C 178.454 178.454 178.806 -0.352 RESID 69 (L): CA 58.521 58.521 57.981 0.540 RESID 69 (L): CB 40.712 40.712 41.253 -0.541 RESID 69 (L): H 8.287 8.287 8.410 -0.123 RESID 70 (K): N 119.528 119.528 120.327 -0.799 RESID 70 (K): C 178.891 178.891 178.615 0.276 RESID 70 (K): CA 59.369 59.369 60.104 -0.735 RESID 70 (K): CB 30.800 30.800 32.306 -1.506 RESID 70 (K): H 8.306 8.306 8.362 -0.056 RESID 71 (E): N 119.059 119.059 118.161 0.898 RESID 71 (E): C 179.464 179.464 179.264 0.200 RESID 71 (E): CA 59.103 59.103 59.400 -0.297 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.163 8.163 7.973 0.190 RESID 72 (T): N 117.976 117.976 117.380 0.596 RESID 72 (T): C 175.916 175.916 176.319 -0.403 RESID 72 (T): CA 66.907 66.907 67.323 -0.416 RESID 72 (T): CB 68.163 68.163 68.798 -0.635 RESID 72 (T): H 7.794 7.794 7.703 0.091 RESID 73 (I): N 122.293 122.293 122.197 0.096 RESID 73 (I): C 176.844 176.844 177.706 -0.862 RESID 73 (I): CA 65.347 65.347 65.719 -0.372 RESID 73 (I): CB 37.020 37.020 37.868 -0.848 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 117.732 -0.776 RESID 74 (N): C 178.642 178.642 177.728 0.914 RESID 74 (N): CA 55.588 55.588 56.106 -0.518 RESID 74 (N): CB 37.023 37.023 37.788 -0.765 RESID 74 (N): H 8.165 8.165 8.611 -0.446 RESID 75 (E): N 122.128 122.128 120.821 1.307 RESID 75 (E): C 179.549 179.549 178.790 0.759 RESID 75 (E): CA 58.896 58.896 59.178 -0.282 RESID 75 (E): CB 28.408 28.408 29.417 -1.009 RESID 75 (E): H 7.915 7.915 7.915 -0.000 RESID 76 (E): N 120.857 120.857 119.255 1.602 RESID 76 (E): C 179.419 179.419 178.576 0.843 RESID 76 (E): CA 57.647 57.647 58.344 -0.697 RESID 76 (E): CB 26.078 26.078 28.376 -2.298 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.464 2.854 RESID 77 (A): C 178.886 178.886 179.179 -0.293 RESID 77 (A): CA 54.437 54.437 54.979 -0.542 RESID 77 (A): CB 16.640 16.640 18.097 -1.457 RESID 77 (A): H 8.246 8.246 7.970 0.276 RESID 78 (A): N 119.667 119.667 120.740 -1.073 RESID 78 (A): C 181.374 181.374 179.289 2.085 RESID 78 (A): CA 54.261 54.261 54.771 -0.510 RESID 78 (A): CB 16.777 16.777 18.266 -1.489 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.731 1.741 RESID 79 (E): C 178.435 178.435 178.291 0.144 RESID 79 (E): CA 58.099 58.099 58.818 -0.719 RESID 79 (E): CB 28.086 28.086 29.791 -1.705 RESID 79 (E): H 7.696 7.696 7.603 0.093 RESID 80 (W): N 121.572 121.572 122.401 -0.829 RESID 80 (W): C 179.617 179.617 178.017 1.600 RESID 80 (W): CA 61.361 61.361 60.983 0.378 RESID 80 (W): CB 28.839 28.839 29.654 -0.814 RESID 80 (W): H 8.413 8.413 8.763 -0.350 RESID 81 (D): N 120.002 120.002 118.505 1.497 RESID 81 (D): C 178.558 178.558 178.508 0.050 RESID 81 (D): CA 57.136 57.136 57.282 -0.146 RESID 81 (D): CB 38.951 38.951 39.940 -0.989 RESID 81 (D): H 8.161 8.161 8.147 0.014 RESID 82 (R): N 121.010 121.010 119.505 1.505 RESID 82 (R): C 178.218 178.218 178.279 -0.061 RESID 82 (R): CA 58.773 58.773 58.670 0.103 RESID 82 (R): CB 29.605 29.605 30.263 -0.658 RESID 82 (R): H 7.766 7.766 7.330 0.436 RESID 83 (L): N 117.107 117.107 118.329 -1.222 RESID 83 (L): C 176.303 176.303 177.120 -0.817 RESID 83 (L): CA 54.728 54.728 56.558 -1.830 RESID 83 (L): CB 41.570 41.570 42.453 -0.883 RESID 83 (L): H 7.525 7.525 7.743 -0.218 RESID 84 (H): N 117.358 117.358 115.308 2.050 RESID 84 (H): CA 52.667 52.667 52.473 0.194 RESID 84 (H): CB 26.492 26.492 29.741 -3.249 RESID 84 (H): H 7.603 7.603 7.846 -0.243 RESID 85 (P): C 177.121 177.121 176.885 0.236 RESID 85 (P): CA 62.693 62.693 62.708 -0.015 RESID 85 (P): CB 30.970 30.970 32.343 -1.373 RESID 86 (V): N 121.059 121.059 121.928 -0.869 RESID 86 (V): C 176.303 176.303 176.341 -0.038 RESID 86 (V): CA 61.702 61.702 63.536 -1.834 RESID 86 (V): CB 31.957 31.957 32.330 -0.373 RESID 86 (V): H 8.126 8.126 8.296 -0.170 RESID 87 (H): N 125.415 125.415 124.263 1.152 RESID 87 (H): CA 55.425 55.425 55.400 0.025 RESID 87 (H): CB 29.192 29.192 31.481 -2.289 RESID 87 (H): H 8.746 8.746 8.684 0.062 RESID 88 (A): N 127.648 127.648 128.899 -1.251 RESID 88 (A): C 177.480 177.480 178.256 -0.776 RESID 88 (A): CA 51.855 51.855 52.370 -0.515 RESID 88 (A): CB 18.400 18.400 18.577 -0.177 RESID 88 (A): H 8.377 8.377 8.580 -0.203 RESID 89 (G): N 109.302 109.302 108.326 0.976 RESID 89 (G): C 171.236 171.236 172.797 -1.561 RESID 89 (G): CA 43.948 43.948 44.187 -0.239 RESID 89 (G): H 7.929 7.929 7.091 0.838 RESID 90 (P): C 176.953 176.953 176.195 0.758 RESID 90 (P): CA 62.511 62.511 62.493 0.018 RESID 90 (P): CB 31.228 31.228 32.453 -1.225 RESID 91 (I): N 122.181 122.181 121.424 0.757 RESID 91 (I): C 175.776 175.776 176.302 -0.526 RESID 91 (I): CA 59.711 59.711 58.892 0.819 RESID 91 (I): CB 37.679 37.679 37.631 0.048 RESID 91 (I): H 8.239 8.239 8.139 0.100 RESID 92 (A): N 130.746 130.746 130.578 0.168 RESID 92 (A): C 175.049 175.049 176.848 -1.799 RESID 92 (A): CA 50.054 50.054 51.119 -1.065 RESID 92 (A): CB 17.059 17.059 18.566 -1.507 RESID 92 (A): H 8.260 8.260 8.918 -0.658 RESID 93 (P): C 178.165 178.165 177.243 0.922 RESID 93 (P): CA 63.580 63.580 64.603 -1.023 RESID 93 (P): CB 30.598 30.598 31.835 -1.237 RESID 94 (G): N 112.275 112.275 104.261 8.014 RESID 94 (G): C 174.269 174.269 173.738 0.531 RESID 94 (G): CA 44.895 44.895 44.890 0.005 RESID 94 (G): H 8.610 8.610 8.228 0.382 RESID 95 (Q): N 120.052 120.052 118.714 1.338 RESID 95 (Q): C 175.195 175.195 174.771 0.424 RESID 95 (Q): CA 54.175 54.175 54.543 -0.368 RESID 95 (Q): CB 28.925 28.925 31.575 -2.650 RESID 95 (Q): H 7.785 7.785 7.876 -0.091 RESID 96 (M): N 121.572 121.572 120.491 1.081 RESID 96 (M): C 176.072 176.072 175.236 0.836 RESID 96 (M): CA 54.297 54.297 54.623 -0.326 RESID 96 (M): CB 33.491 33.491 34.702 -1.211 RESID 96 (M): H 8.414 8.414 8.376 0.038 RESID 97 (R): N 123.907 123.907 126.833 -2.926 RESID 97 (R): C 174.875 174.875 175.746 -0.871 RESID 97 (R): CA 54.851 54.851 56.458 -1.607 RESID 97 (R): CB 29.102 29.102 31.008 -1.906 RESID 97 (R): H 8.664 8.664 8.610 0.054 RESID 98 (E): N 123.482 123.482 125.513 -2.031 RESID 98 (E): C 174.698 174.698 175.253 -0.555 RESID 98 (E): CA 53.830 53.830 55.191 -1.361 RESID 98 (E): CB 28.870 28.870 29.802 -0.931 RESID 98 (E): H 8.642 8.642 8.711 -0.069 RESID 99 (P): C 177.311 177.311 176.540 0.771 RESID 99 (P): CA 62.255 62.255 62.181 0.074 RESID 100 (R): N 122.208 122.208 120.866 1.342 RESID 100 (R): C 178.541 178.541 178.486 0.055 RESID 100 (R): CA 52.801 52.801 55.598 -2.797 RESID 100 (R): CB 29.642 29.642 32.204 -2.562 RESID 100 (R): H 9.697 9.697 8.556 1.141 RESID 101 (G): N 117.170 117.170 108.497 8.673 RESID 101 (G): C 176.082 176.082 176.058 0.024 RESID 101 (G): CA 48.020 48.020 47.566 0.454 RESID 101 (G): H 11.573 11.573 9.219 2.354 RESID 102 (S): N 115.094 115.094 115.911 -0.817 RESID 102 (S): C 176.937 176.937 176.216 0.721 RESID 102 (S): CA 60.434 60.434 61.909 -1.475 RESID 102 (S): CB 61.273 61.273 62.683 -1.410 RESID 102 (S): H 9.196 9.196 8.629 0.567 RESID 103 (D): N 123.328 123.328 123.180 0.148 RESID 103 (D): C 179.792 179.792 177.843 1.949 RESID 103 (D): CA 56.436 56.436 57.114 -0.678 RESID 103 (D): CB 40.620 40.620 40.426 0.194 RESID 103 (D): H 7.310 7.310 7.446 -0.136 RESID 104 (I): N 126.102 126.102 119.029 7.073 RESID 104 (I): C 172.720 172.720 176.523 -3.803 RESID 104 (I): CA 65.307 65.307 64.013 1.294 RESID 104 (I): CB 35.733 35.733 37.439 -1.706 RESID 104 (I): H 7.372 7.372 7.448 -0.076 RESID 105 (A): N 112.554 112.554 118.260 -5.706 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.639 -1.539 RESID 105 (A): CB 17.583 17.583 19.135 -1.552 RESID 105 (A): H 6.904 6.904 7.554 -0.650 RESID 106 (G): N 102.538 102.538 106.865 -4.327 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.748 -0.821 RESID 106 (G): H 6.898 6.898 7.260 -0.362 RESID 107 (T): N 113.544 113.544 115.393 -1.849 RESID 107 (T): C 177.016 177.016 175.582 1.434 RESID 107 (T): CA 63.516 63.516 64.878 -1.362 RESID 107 (T): CB 68.163 68.163 69.042 -0.879 RESID 107 (T): H 8.163 8.163 8.000 0.163 RESID 108 (T): N 106.573 106.573 115.552 -8.979 RESID 108 (T): C 173.268 173.268 173.077 0.191 RESID 108 (T): CA 60.605 60.605 62.415 -1.810 RESID 108 (T): CB 68.841 68.841 69.591 -0.750 RESID 108 (T): H 7.075 7.075 7.548 -0.473 RESID 109 (S): N 112.536 112.536 115.737 -3.201 RESID 109 (S): C 174.094 174.094 173.103 0.991 RESID 109 (S): CA 53.701 53.701 56.632 -2.930 RESID 109 (S): CB 65.895 65.895 65.104 0.791 RESID 109 (S): H 7.060 7.060 7.782 -0.722 RESID 110 (T): N 113.004 113.004 113.880 -0.876 RESID 110 (T): C 175.876 175.876 175.607 0.269 RESID 110 (T): CA 59.162 59.162 60.038 -0.876 RESID 110 (T): CB 70.769 70.769 70.981 -0.212 RESID 110 (T): H 8.787 8.787 8.152 0.635 RESID 111 (L): N 122.967 122.967 123.900 -0.933 RESID 111 (L): C 178.174 178.174 178.779 -0.605 RESID 111 (L): CA 56.860 56.860 58.291 -1.431 RESID 111 (L): CB 39.984 39.984 41.387 -1.403 RESID 111 (L): H 8.741 8.741 8.784 -0.043 RESID 112 (Q): N 116.024 116.024 116.566 -0.542 RESID 112 (Q): C 179.694 179.694 178.692 1.002 RESID 112 (Q): CA 59.104 59.104 59.163 -0.059 RESID 112 (Q): CB 26.831 26.831 27.682 -0.851 RESID 112 (Q): H 8.081 8.081 8.625 -0.544 RESID 113 (E): N 121.141 121.141 119.626 1.515 RESID 113 (E): C 177.759 177.759 179.096 -1.337 RESID 113 (E): CA 58.358 58.358 58.868 -0.510 RESID 113 (E): CB 28.283 28.283 28.939 -0.656 RESID 113 (E): H 7.593 7.593 7.623 -0.030 RESID 114 (Q): N 118.198 118.198 119.608 -1.410 RESID 114 (Q): C 178.242 178.242 178.782 -0.540 RESID 114 (Q): CA 59.583 59.583 59.402 0.181 RESID 114 (Q): CB 26.944 26.944 28.906 -1.962 RESID 114 (Q): H 7.933 7.933 8.213 -0.280 RESID 115 (I): N 118.448 118.448 120.128 -1.680 RESID 115 (I): C 179.560 179.560 178.188 1.372 RESID 115 (I): CA 65.155 65.155 64.881 0.274 RESID 115 (I): CB 37.279 37.279 37.761 -0.482 RESID 115 (I): H 8.568 8.568 8.634 -0.066 RESID 116 (G): N 111.302 111.302 107.969 3.333 RESID 116 (G): C 176.050 176.050 175.635 0.415 RESID 116 (G): CA 46.771 46.771 46.848 -0.077 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.229 0.647 RESID 117 (W): C 178.942 178.942 178.604 0.338 RESID 117 (W): CA 61.621 61.621 58.291 3.330 RESID 117 (W): CB 26.857 26.857 29.698 -2.841 RESID 117 (W): H 8.199 8.199 7.740 0.459 RESID 118 (M): N 116.528 116.528 117.567 -1.039 RESID 118 (M): C 177.384 177.384 177.192 0.192 RESID 118 (M): CA 59.275 59.275 58.783 0.492 RESID 118 (M): CB 33.959 33.959 33.103 0.856 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 107.473 -2.437 RESID 119 (T): C 173.698 173.698 174.893 -1.195 RESID 119 (T): CA 60.667 60.667 61.468 -0.801 RESID 119 (T): CB 69.513 69.513 69.528 -0.015 RESID 119 (T): H 7.840 7.840 7.828 0.012 RESID 120 (H): N 123.828 123.828 123.080 0.748 RESID 120 (H): CA 56.865 56.865 57.130 -0.265 RESID 120 (H): CB 28.064 28.064 31.237 -3.173 RESID 120 (H): H 7.160 7.160 7.721 -0.561 RESID 121 (N): N 119.862 119.862 120.805 -0.943 RESID 121 (N): C 172.676 172.676 173.640 -0.964 RESID 121 (N): CA 48.832 48.832 51.460 -2.628 RESID 121 (N): CB 39.097 39.097 39.058 0.039 RESID 121 (N): H 7.310 7.310 7.601 -0.291 RESID 123 (P): C 177.534 177.534 176.005 1.529 RESID 123 (P): CA 63.741 63.741 63.329 0.412 RESID 123 (P): CB 31.775 31.775 32.240 -0.465 RESID 124 (I): N 122.925 122.925 122.065 0.860 RESID 124 (I): C 176.283 176.283 174.763 1.520 RESID 124 (I): CA 58.730 58.730 57.211 1.519 RESID 124 (I): CB 37.233 37.233 38.027 -0.794 RESID 124 (I): H 8.174 8.174 8.615 -0.441 RESID 125 (P): C 176.868 176.868 177.149 -0.281 RESID 125 (P): CA 62.385 62.385 62.132 0.253 RESID 125 (P): CB 27.782 27.782 29.916 -2.134 RESID 126 (V): N 116.272 116.272 118.336 -2.064 RESID 126 (V): C 176.584 176.584 177.105 -0.521 RESID 126 (V): CA 65.369 65.369 65.880 -0.511 RESID 126 (V): CB 29.835 29.835 30.550 -0.715 RESID 126 (V): H 8.968 8.968 8.092 0.876 RESID 127 (G): N 106.453 106.453 108.822 -2.369 RESID 127 (G): C 174.703 174.703 175.517 -0.814 RESID 127 (G): CA 46.759 46.759 47.240 -0.481 RESID 127 (G): H 7.649 7.649 8.431 -0.782 RESID 128 (E): N 121.659 121.659 122.042 -0.383 RESID 128 (E): C 179.564 179.564 178.797 0.767 RESID 128 (E): CA 57.803 57.803 58.977 -1.174 RESID 128 (E): CB 28.427 28.427 29.482 -1.055 RESID 128 (E): H 7.491 7.491 7.574 -0.083 RESID 129 (I): N 121.519 121.519 120.097 1.422 RESID 129 (I): C 176.160 176.160 177.316 -1.156 RESID 129 (I): CA 64.796 64.796 64.964 -0.168 RESID 129 (I): CB 37.048 37.048 37.584 -0.536 RESID 129 (I): H 7.994 7.994 7.935 0.059 RESID 130 (Y): N 117.160 117.160 119.446 -2.286 RESID 130 (Y): C 178.253 178.253 177.108 1.145 RESID 130 (Y): CA 55.169 55.169 59.854 -4.685 RESID 130 (Y): CB 35.832 35.832 37.797 -1.965 RESID 130 (Y): H 7.161 7.161 7.638 -0.477 RESID 131 (K): N 116.788 116.788 119.450 -2.662 RESID 131 (K): C 177.725 177.725 178.603 -0.878 RESID 131 (K): CA 59.987 59.987 59.748 0.239 RESID 131 (K): CB 31.065 31.065 32.185 -1.120 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.643 -1.617 RESID 132 (R): C 179.174 179.174 178.777 0.397 RESID 132 (R): CA 59.443 59.443 59.615 -0.172 RESID 132 (R): CB 28.352 28.352 30.011 -1.659 RESID 132 (R): H 7.443 7.443 7.783 -0.340 RESID 133 (W): N 122.221 122.221 118.551 3.670 RESID 133 (W): C 178.412 178.412 178.938 -0.526 RESID 133 (W): CA 57.964 57.964 58.859 -0.895 RESID 133 (W): CB 28.473 28.473 28.601 -0.128 RESID 133 (W): H 7.838 7.838 7.547 0.291 RESID 134 (I): N 119.651 119.651 120.013 -0.362 RESID 134 (I): C 178.206 178.206 178.266 -0.060 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.458 -0.559 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.028 1.535 RESID 135 (I): C 178.458 178.458 178.090 0.368 RESID 135 (I): CA 65.746 65.746 65.376 0.370 RESID 135 (I): CB 36.587 36.587 37.693 -1.105 RESID 135 (I): H 8.721 8.721 8.128 0.593 RESID 136 (L): N 122.910 122.910 120.921 1.989 RESID 136 (L): C 180.667 180.667 178.847 1.820 RESID 136 (L): CA 58.362 58.362 58.049 0.313 RESID 136 (L): CB 40.278 40.278 41.380 -1.102 RESID 136 (L): H 8.195 8.195 8.225 -0.030 RESID 137 (G): N 108.300 108.300 106.775 1.525 RESID 137 (G): C 175.559 175.559 176.155 -0.596 RESID 137 (G): CA 47.114 47.114 47.171 -0.057 RESID 137 (G): H 8.104 8.104 8.001 0.103 RESID 138 (L): N 123.101 123.101 122.331 0.770 RESID 138 (L): C 178.850 178.850 178.604 0.246 RESID 138 (L): CA 57.568 57.568 57.831 -0.263 RESID 138 (L): CB 40.986 40.986 41.508 -0.522 RESID 138 (L): H 9.333 9.333 8.278 1.055 RESID 139 (N): N 117.852 117.852 117.581 0.271 RESID 139 (N): C 177.742 177.742 177.383 0.359 RESID 139 (N): CA 56.533 56.533 56.799 -0.266 RESID 139 (N): CB 38.540 38.540 38.537 0.003 RESID 139 (N): H 8.600 8.600 8.358 0.242 RESID 140 (K): N 119.693 119.693 120.604 -0.911 RESID 140 (K): C 178.941 178.941 179.106 -0.165 RESID 140 (K): CA 59.532 59.532 59.345 0.187 RESID 140 (K): CB 31.590 31.590 32.381 -0.791 RESID 140 (K): H 7.498 7.498 7.559 -0.061 RESID 141 (I): N 120.496 120.496 119.571 0.925 RESID 141 (I): C 178.242 178.242 178.311 -0.069 RESID 141 (I): CA 64.715 64.715 65.218 -0.503 RESID 141 (I): CB 37.361 37.361 38.222 -0.861 RESID 141 (I): H 7.830 7.830 7.943 -0.113 RESID 142 (V): N 118.907 118.907 118.743 0.164 RESID 142 (V): C 178.837 178.837 177.736 1.101 RESID 142 (V): CA 65.073 65.073 65.593 -0.520 RESID 142 (V): CB 30.815 30.815 31.427 -0.612 RESID 142 (V): H 8.405 8.405 8.223 0.182 RESID 143 (R): N 118.053 118.053 117.751 0.302 RESID 143 (R): C 177.905 177.905 179.034 -1.129 RESID 143 (R): CA 57.985 57.985 58.293 -0.308 RESID 143 (R): CB 29.022 29.022 29.599 -0.577 RESID 143 (R): H 7.497 7.497 8.092 -0.595 RESID 144 (M): N 117.938 117.938 119.296 -1.358 RESID 144 (M): C 177.038 177.038 177.338 -0.300 RESID 144 (M): CA 57.002 57.002 58.368 -1.366 RESID 144 (M): CB 31.937 31.937 32.624 -0.688 RESID 144 (M): H 7.794 7.794 7.751 0.043 RESID 145 (Y): N 117.996 117.996 118.461 -0.465 RESID 145 (Y): C 175.823 175.823 175.234 0.589 RESID 145 (Y): CA 58.392 58.392 59.809 -1.417 RESID 145 (Y): CB 38.055 38.055 38.627 -0.572 RESID 145 (Y): H 7.957 7.957 7.947 0.010 RESID 146 (S): N 117.703 117.703 112.103 5.600 RESID 146 (S): CA 55.843 55.843 54.831 1.012 RESID 146 (S): CB 62.819 62.819 65.081 -2.262 RESID 146 (S): H 7.816 7.816 7.569 0.247 RESID 147 (P): C 177.307 177.307 176.901 0.406 RESID 147 (P): CA 62.982 62.982 62.993 -0.011 RESID 147 (P): CB 31.105 31.105 32.446 -1.341 RESID 148 (T): N 114.189 114.189 110.604 3.585 RESID 148 (T): C 174.384 174.384 173.543 0.841 RESID 148 (T): CA 61.754 61.754 61.554 0.200 RESID 148 (T): CB 69.126 69.126 68.368 0.757 RESID 148 (T): H 8.243 8.243 8.137 0.106 RESID 149 (S): N 118.039 118.039 114.649 3.390 RESID 149 (S): C 176.049 176.049 173.739 2.310 RESID 149 (S): CA 57.084 57.084 57.570 -0.486 RESID 149 (S): CB 63.773 63.773 65.333 -1.560 RESID 149 (S): H 8.209 8.209 7.509 0.700 RESID 150 (I): N 123.218 123.218 116.643 6.575 RESID 150 (I): C 175.838 175.838 176.939 -1.101 RESID 150 (I): CA 61.409 61.409 62.727 -1.318 RESID 150 (I): CB 37.304 37.304 36.218 1.086 RESID 150 (I): H 8.462 8.462 8.904 -0.442 RESID 151 (L): N 120.025 120.025 120.969 -0.944 RESID 151 (L): C 177.716 177.716 177.485 0.231 RESID 151 (L): CA 56.064 56.064 57.125 -1.061 RESID 151 (L): CB 40.557 40.557 41.326 -0.769 RESID 151 (L): H 7.571 7.571 7.933 -0.362 RESID 152 (D): N 116.908 116.908 116.143 0.765 RESID 152 (D): C 175.895 175.895 175.554 0.341 RESID 152 (D): CA 53.746 53.746 53.458 0.288 RESID 152 (D): CB 41.286 41.286 39.971 1.315 RESID 152 (D): H 7.630 7.630 8.433 -0.803 RESID 153 (I): N 122.319 122.319 123.212 -0.893 RESID 153 (I): C 173.853 173.853 175.328 -1.475 RESID 153 (I): CA 59.638 59.638 60.924 -1.286 RESID 153 (I): CB 34.747 34.747 35.990 -1.244 RESID 153 (I): H 7.403 7.403 7.396 0.007 RESID 154 (R): N 124.387 124.387 126.628 -2.241 RESID 154 (R): C 175.827 175.827 175.198 0.629 RESID 154 (R): CA 53.765 53.765 54.098 -0.333 RESID 154 (R): CB 31.680 31.680 32.798 -1.118 RESID 154 (R): H 8.139 8.139 7.915 0.224 RESID 155 (Q): N 127.249 127.249 124.592 2.657 RESID 155 (Q): C 177.138 177.138 175.448 1.690 RESID 155 (Q): CA 55.402 55.402 55.758 -0.356 RESID 155 (Q): CB 26.369 26.369 29.173 -2.804 RESID 155 (Q): H 7.672 7.672 7.620 0.052 RESID 156 (G): N 116.938 116.938 112.774 4.164 RESID 156 (G): C 173.487 173.487 175.040 -1.553 RESID 156 (G): CA 44.636 44.636 43.048 1.588 RESID 156 (G): H 9.758 9.758 8.487 1.271 RESID 157 (P): C 177.032 177.032 177.161 -0.129 RESID 157 (P): CA 65.230 65.230 64.651 0.579 RESID 157 (P): CB 29.734 29.734 32.028 -2.294 RESID 158 (K): N 115.461 115.461 115.399 0.062 RESID 158 (K): C 175.647 175.647 175.727 -0.080 RESID 158 (K): CA 53.583 53.583 55.061 -1.478 RESID 158 (K): CB 31.253 31.253 32.762 -1.509 RESID 158 (K): H 8.450 8.450 7.963 0.487 RESID 159 (E): N 126.095 126.095 122.159 3.936 RESID 159 (E): C 174.613 174.613 174.897 -0.284 RESID 159 (E): CA 53.043 53.043 53.545 -0.503 RESID 159 (E): CB 30.960 30.960 30.232 0.728 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 177.070 0.495 RESID 160 (P): CA 62.981 62.981 63.163 -0.182 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.790 3.497 RESID 161 (F): C 176.802 176.802 176.904 -0.102 RESID 161 (F): CA 62.535 62.535 62.376 0.159 RESID 161 (F): CB 38.448 38.448 39.727 -1.278 RESID 161 (F): H 9.394 9.394 9.159 0.235 RESID 162 (R): N 116.012 116.012 117.053 -1.041 RESID 162 (R): C 177.306 177.306 177.278 0.028 RESID 162 (R): CA 59.309 59.309 59.099 0.210 RESID 162 (R): CB 28.973 28.973 29.029 -0.056 RESID 162 (R): H 8.971 8.971 8.467 0.504 RESID 163 (D): N 119.311 119.311 120.881 -1.570 RESID 163 (D): C 178.200 178.200 178.055 0.145 RESID 163 (D): CA 56.674 56.674 56.851 -0.177 RESID 163 (D): CB 39.404 39.404 40.638 -1.234 RESID 163 (D): H 6.904 6.904 7.758 -0.854 RESID 164 (Y): N 124.751 124.751 122.174 2.577 RESID 164 (Y): C 175.827 175.827 176.928 -1.101 RESID 164 (Y): CA 59.022 59.022 61.501 -2.479 RESID 164 (Y): CB 37.334 37.334 38.124 -0.790 RESID 164 (Y): H 7.530 7.530 7.597 -0.067 RESID 165 (V): N 120.451 120.451 119.002 1.449 RESID 165 (V): C 177.809 177.809 178.033 -0.224 RESID 165 (V): CA 65.890 65.890 66.948 -1.058 RESID 165 (V): CB 30.516 30.516 30.841 -0.325 RESID 165 (V): H 8.199 8.199 8.020 0.179 RESID 166 (D): N 117.911 117.911 119.375 -1.464 RESID 166 (D): C 178.810 178.810 178.816 -0.006 RESID 166 (D): CA 57.211 57.211 57.481 -0.270 RESID 166 (D): CB 40.419 40.419 40.243 0.176 RESID 166 (D): H 7.436 7.436 7.807 -0.371 RESID 167 (R): N 119.417 119.417 120.085 -0.668 RESID 167 (R): C 178.956 178.956 178.407 0.549 RESID 167 (R): CA 59.500 59.500 59.536 -0.036 RESID 167 (R): CB 29.748 29.748 30.228 -0.480 RESID 167 (R): H 7.846 7.846 7.930 -0.084 RESID 168 (F): N 124.802 124.802 120.404 4.398 RESID 168 (F): C 177.173 177.173 177.053 0.120 RESID 168 (F): CA 61.738 61.738 61.806 -0.068 RESID 168 (F): CB 38.397 38.397 38.727 -0.330 RESID 168 (F): H 8.937 8.937 8.539 0.398 RESID 169 (Y): N 116.773 116.773 120.030 -3.257 RESID 169 (Y): C 178.933 178.933 177.357 1.576 RESID 169 (Y): CA 62.795 62.795 62.015 0.780 RESID 169 (Y): CB 36.463 36.463 38.360 -1.897 RESID 169 (Y): H 8.588 8.588 8.832 -0.244 RESID 170 (K): N 121.137 121.137 119.590 1.547 RESID 170 (K): C 179.460 179.460 179.055 0.405 RESID 170 (K): CA 59.469 59.469 59.403 0.066 RESID 170 (K): CB 31.416 31.416 31.948 -0.532 RESID 170 (K): H 8.188 8.188 8.353 -0.165 RESID 171 (T): N 117.164 117.164 117.431 -0.267 RESID 171 (T): C 175.757 175.757 176.351 -0.594 RESID 171 (T): CA 65.985 65.985 66.243 -0.258 RESID 171 (T): CB 67.866 67.866 68.856 -0.990 RESID 171 (T): H 7.593 7.593 7.807 -0.214 RESID 172 (L): N 122.652 122.652 121.695 0.957 RESID 172 (L): C 178.272 178.272 178.544 -0.272 RESID 172 (L): CA 57.093 57.093 57.702 -0.609 RESID 172 (L): CB 41.061 41.061 41.439 -0.378 RESID 172 (L): H 7.822 7.822 7.942 -0.120 RESID 173 (R): N 116.836 116.836 119.634 -2.798 RESID 173 (R): C 177.861 177.861 177.763 0.098 RESID 173 (R): CA 57.454 57.454 57.890 -0.436 RESID 173 (R): CB 28.836 28.836 29.444 -0.608 RESID 173 (R): H 7.868 7.868 7.959 -0.091 RESID 174 (A): N 122.072 122.072 119.509 2.563 RESID 174 (A): C 178.754 178.754 177.627 1.127 RESID 174 (A): CA 53.140 53.140 52.194 0.946 RESID 174 (A): CB 17.696 17.696 18.894 -1.198 RESID 174 (A): H 7.502 7.502 7.309 0.193 RESID 175 (E): N 118.608 118.608 118.941 -0.333 RESID 175 (E): CA 56.862 56.862 55.864 0.998 RESID 175 (E): CB 29.061 29.061 30.457 -1.396 RESID 175 (E): H 7.891 7.891 7.409 0.482 RESID 176 (Q): C 176.010 176.010 174.561 1.449 RESID 176 (Q): CA 55.871 55.871 55.258 0.613 RESID 176 (Q): CB 27.612 27.612 27.664 -0.052 RESID 177 (A): N 123.211 123.211 127.162 -3.951 RESID 177 (A): C 177.935 177.935 175.658 2.277 RESID 177 (A): CA 52.492 52.492 51.279 1.213 RESID 177 (A): CB 18.267 18.267 20.587 -2.320 RESID 177 (A): H 7.910 7.910 8.099 -0.189 RESID 178 (S): N 114.405 114.405 114.699 -0.294 RESID 178 (S): C 174.829 174.829 176.442 -1.613 RESID 178 (S): CA 57.818 57.818 58.372 -0.554 RESID 178 (S): CB 63.324 63.324 64.523 -1.199 RESID 178 (S): H 8.050 8.050 8.241 -0.191 RESID 179 (Q): N 121.601 121.601 123.670 -2.069 RESID 179 (Q): CA 56.477 56.477 58.607 -2.130 RESID 179 (Q): CB 28.612 28.612 28.665 -0.053 RESID 179 (Q): H 8.387 8.387 8.901 -0.514 RESID 182 (K): C 177.038 177.038 178.627 -1.589 RESID 183 (N): N 119.440 119.440 118.492 0.948 RESID 183 (N): C 175.535 175.535 177.112 -1.577 RESID 183 (N): CA 53.510 53.510 56.051 -2.541 RESID 183 (N): CB 38.063 38.063 38.203 -0.140 RESID 183 (N): H 8.361 8.361 8.275 0.086 RESID 184 (A): N 123.874 123.874 121.853 2.021 RESID 184 (A): C 178.395 178.395 179.563 -1.168 RESID 184 (A): CA 53.252 53.252 54.955 -1.703 RESID 184 (A): CB 18.013 18.013 18.067 -0.054 RESID 184 (A): H 8.113 8.113 7.680 0.433 RESID 185 (A): N 122.374 122.374 121.328 1.046 RESID 185 (A): C 179.011 179.011 179.524 -0.513 RESID 185 (A): CA 52.991 52.991 55.442 -2.451 RESID 185 (A): CB 17.509 17.509 18.453 -0.944 RESID 185 (A): H 8.228 8.228 7.866 0.362 RESID 186 (T): N 114.868 114.868 113.526 1.342 RESID 186 (T): C 175.524 175.524 176.393 -0.869 RESID 186 (T): CA 64.805 64.805 66.876 -2.071 RESID 186 (T): CB 68.599 68.599 69.118 -0.520 RESID 186 (T): H 8.065 8.065 7.934 0.131 RESID 187 (E): N 120.429 120.429 118.601 1.828 RESID 187 (E): C 177.966 177.966 177.428 0.538 RESID 187 (E): CA 59.121 59.121 58.699 0.422 RESID 187 (E): CB 28.388 28.388 30.227 -1.839 RESID 187 (E): H 8.501 8.501 8.012 0.489 RESID 188 (T): N 113.138 113.138 113.553 -0.415 RESID 188 (T): C 176.432 176.432 175.635 0.797 RESID 188 (T): CA 64.518 64.518 63.497 1.021 RESID 188 (T): CB 68.412 68.412 69.995 -1.583 RESID 188 (T): H 7.655 7.655 8.147 -0.492 RESID 189 (L): N 123.675 123.675 125.092 -1.417 RESID 189 (L): C 177.464 177.464 178.084 -0.620 RESID 189 (L): CA 57.020 57.020 57.606 -0.586 RESID 189 (L): CB 41.061 41.061 41.243 -0.182 RESID 189 (L): H 7.774 7.774 7.893 -0.119 RESID 190 (L): N 119.986 119.986 119.908 0.078 RESID 190 (L): C 180.380 180.380 177.724 2.656 RESID 190 (L): CA 57.020 57.020 57.472 -0.452 RESID 190 (L): CB 40.622 40.622 41.124 -0.502 RESID 190 (L): H 7.555 7.555 7.654 -0.099 RESID 191 (V): N 117.204 117.204 114.993 2.211 RESID 191 (V): C 177.419 177.419 178.986 -1.567 RESID 191 (V): CA 65.633 65.633 65.534 0.099 RESID 191 (V): CB 30.956 30.956 31.461 -0.505 RESID 191 (V): H 7.362 7.362 7.455 -0.093 RESID 192 (Q): N 117.410 117.410 120.193 -2.783 RESID 192 (Q): C 177.688 177.688 177.235 0.453 RESID 192 (Q): CA 58.390 58.390 58.595 -0.205 RESID 192 (Q): CB 27.993 27.993 28.687 -0.694 RESID 192 (Q): H 7.833 7.833 8.471 -0.638 RESID 193 (N): N 115.828 115.828 115.471 0.357 RESID 193 (N): C 174.885 174.885 174.006 0.879 RESID 193 (N): CA 52.412 52.412 53.161 -0.749 RESID 193 (N): CB 37.762 37.762 39.851 -2.089 RESID 193 (N): H 7.754 7.754 8.285 -0.531 RESID 194 (A): N 124.973 124.973 122.629 2.344 RESID 194 (A): C 175.707 175.707 177.014 -1.307 RESID 194 (A): CA 51.299 51.299 51.987 -0.688 RESID 194 (A): CB 17.899 17.899 19.628 -1.729 RESID 194 (A): H 7.223 7.223 7.498 -0.275 RESID 195 (N): N 119.681 119.681 119.613 0.068 RESID 195 (N): C 172.979 172.979 175.301 -2.322 RESID 195 (N): CA 50.977 50.977 51.886 -0.909 RESID 195 (N): CB 34.826 34.826 37.174 -2.348 RESID 195 (N): H 8.998 8.998 8.272 0.726 RESID 196 (P): C 178.957 178.957 178.272 0.685 RESID 196 (P): CA 66.313 66.313 66.384 -0.071 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.972 115.972 116.595 -0.623 RESID 197 (D): C 179.114 179.114 178.187 0.927 RESID 197 (D): CA 56.882 56.882 56.422 0.460 RESID 197 (D): CB 40.323 40.323 40.736 -0.413 RESID 197 (D): H 7.626 7.626 8.501 -0.875 RESID 198 (C): N 116.920 116.920 119.656 -2.736 RESID 198 (C): C 176.548 176.548 176.302 0.246 RESID 198 (C): CA 63.112 63.112 60.951 2.161 RESID 198 (C): CB 27.065 27.065 27.553 -0.488 RESID 198 (C): H 8.484 8.484 9.021 -0.537 RESID 199 (K): N 122.047 122.047 120.916 1.131 RESID 199 (K): C 178.115 178.115 178.637 -0.522 RESID 199 (K): CA 60.964 60.964 60.189 0.775 RESID 199 (K): CB 31.374 31.374 32.226 -0.852 RESID 199 (K): H 9.403 9.403 8.509 0.894 RESID 200 (T): N 113.368 113.368 114.963 -1.595 RESID 200 (T): C 176.421 176.421 176.574 -0.153 RESID 200 (T): CA 66.219 66.219 66.402 -0.183 RESID 200 (T): CB 68.305 68.305 68.580 -0.275 RESID 200 (T): H 7.513 7.513 7.572 -0.059 RESID 201 (I): N 122.754 122.754 120.810 1.944 RESID 201 (I): C 178.422 178.422 178.259 0.163 RESID 201 (I): CA 63.967 63.967 64.162 -0.195 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.717 6.717 7.101 -0.385 RESID 202 (L): N 119.172 119.172 120.376 -1.204 RESID 202 (L): C 180.658 180.658 179.055 1.603 RESID 202 (L): CA 57.088 57.088 57.704 -0.616 RESID 202 (L): CB 40.987 40.987 41.442 -0.455 RESID 202 (L): H 8.393 8.393 8.481 -0.088 RESID 203 (K): N 119.364 119.364 119.344 0.020 RESID 203 (K): C 178.347 178.347 176.962 1.385 RESID 203 (K): CA 58.297 58.297 57.328 0.969 RESID 203 (K): CB 30.704 30.704 32.160 -1.456 RESID 203 (K): H 8.407 8.407 8.457 -0.050 RESID 204 (A): N 120.509 120.509 120.987 -0.478 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.929 52.929 51.732 1.197 RESID 204 (A): CB 17.493 17.493 19.228 -1.735 RESID 204 (A): H 7.076 7.076 7.412 -0.336 RESID 205 (L): N 118.566 118.566 119.964 -1.398 RESID 205 (L): C 178.468 178.468 177.808 0.660 RESID 205 (L): CA 55.890 55.890 54.066 1.824 RESID 205 (L): CB 41.396 41.396 42.714 -1.318 RESID 205 (L): H 7.325 7.325 7.192 0.133 RESID 206 (G): N 104.977 104.977 107.505 -2.528 RESID 206 (G): C 171.732 171.732 174.988 -3.256 RESID 206 (G): CA 43.912 43.912 44.138 -0.226 RESID 206 (G): H 7.392 7.392 8.458 -1.066 RESID 207 (P): C 178.103 178.103 177.602 0.501 RESID 207 (P): CA 63.017 63.017 63.946 -0.929 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.785 3.205 RESID 208 (G): C 174.548 174.548 173.956 0.592 RESID 208 (G): CA 44.911 44.911 44.153 0.758 RESID 208 (G): H 8.660 8.660 8.082 0.578 RESID 209 (A): N 123.671 123.671 124.737 -1.066 RESID 209 (A): C 177.737 177.737 178.082 -0.345 RESID 209 (A): CA 52.003 52.003 52.453 -0.450 RESID 209 (A): CB 18.649 18.649 19.315 -0.666 RESID 209 (A): H 7.060 7.060 7.683 -0.623 RESID 210 (T): N 113.573 113.573 115.430 -1.857 RESID 210 (T): C 175.876 175.876 176.302 -0.426 RESID 210 (T): CA 59.969 59.969 60.542 -0.573 RESID 210 (T): CB 70.921 70.921 70.622 0.299 RESID 210 (T): H 8.509 8.509 8.099 0.410 RESID 211 (L): N 122.818 122.818 123.814 -0.996 RESID 211 (L): C 179.156 179.156 179.160 -0.004 RESID 211 (L): CA 57.717 57.717 58.589 -0.872 RESID 211 (L): CB 40.094 40.094 41.564 -1.470 RESID 211 (L): H 8.808 8.808 8.722 0.086 RESID 212 (E): N 117.954 117.954 119.198 -1.244 RESID 212 (E): C 179.562 179.562 178.706 0.856 RESID 212 (E): CA 59.912 59.912 59.736 0.175 RESID 212 (E): CB 28.175 28.175 29.205 -1.030 RESID 212 (E): H 8.486 8.486 8.709 -0.223 RESID 213 (E): N 120.923 120.923 120.068 0.855 RESID 213 (E): C 180.145 180.145 178.832 1.313 RESID 213 (E): CA 59.008 59.008 59.236 -0.229 RESID 213 (E): CB 28.702 28.702 29.495 -0.793 RESID 213 (E): H 7.686 7.686 7.556 0.130 RESID 214 (M): N 120.367 120.367 119.028 1.339 RESID 214 (M): C 177.479 177.479 178.502 -1.023 RESID 214 (M): CA 59.799 59.799 59.676 0.123 RESID 214 (M): CB 32.189 32.189 32.656 -0.467 RESID 214 (M): H 8.438 8.438 8.427 0.011 RESID 215 (M): N 117.265 117.265 119.315 -2.050 RESID 215 (M): C 179.727 179.727 178.169 1.558 RESID 215 (M): CA 58.940 58.940 58.497 0.443 RESID 215 (M): CB 31.807 31.807 32.070 -0.263 RESID 215 (M): H 8.680 8.680 8.408 0.272 RESID 216 (T): N 117.065 117.065 114.614 2.451 RESID 216 (T): C 176.723 176.723 177.053 -0.330 RESID 216 (T): CA 66.075 66.075 66.558 -0.483 RESID 216 (T): CB 68.120 68.120 68.719 -0.599 RESID 216 (T): H 8.238 8.238 7.992 0.246 RESID 217 (A): N 123.284 123.284 124.714 -1.430 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.445 -0.017 RESID 217 (A): CB 18.026 18.026 18.579 -0.553 RESID 217 (A): H 7.900 7.900 8.230 -0.330 RESID 218 (C): N 111.318 111.318 116.288 -4.970 RESID 218 (C): C 175.569 175.569 173.912 1.657 RESID 218 (C): CA 59.945 59.945 58.452 1.493 RESID 218 (C): CB 27.627 27.627 28.082 -0.455 RESID 218 (C): H 7.318 7.318 7.692 -0.374 RESID 219 (Q): N 122.549 122.549 121.431 1.118 RESID 219 (Q): C 176.515 176.515 176.322 0.193 RESID 219 (Q): CA 57.863 57.863 57.276 0.587 RESID 219 (Q): CB 27.685 27.685 28.930 -1.245 RESID 219 (Q): H 7.437 7.437 7.389 0.048 RESID 220 (G): N 110.115 110.115 113.225 -3.110 RESID 220 (G): C 174.546 174.546 173.807 0.739 RESID 220 (G): CA 44.931 44.931 45.411 -0.480 RESID 220 (G): H 8.555 8.555 8.646 -0.091 N HA C CA CB H RESID 3 (V): -0.977 ----- 0.134 -1.211 -2.671 -0.160 RESID 4 (Q): -1.375 ----- 1.276 -0.126 -0.743 -0.241 RESID 5 (N): 0.202 ----- 0.062 -2.714 -1.556 -0.058 RESID 6 (L): -5.020 ----- 0.506 -0.446 -1.666 -0.660 RESID 7 (Q): -1.667 ----- 0.138 0.603 -1.123 -0.868 RESID 8 (G): 2.107 ----- 0.327 -0.078 ----- 0.467 RESID 9 (Q): 1.401 ----- -0.390 -1.177 -0.475 -0.140 RESID 10 (M): -1.454 ----- -0.657 -0.229 -0.722 -0.195 RESID 11 (V): -0.026 ----- -0.024 0.188 -0.414 0.129 RESID 12 (H): 2.429 ----- ----- 2.760 1.327 1.084 RESID 13 (Q): 2.093 ----- -0.914 -0.691 0.980 -0.300 RESID 14 (A): -1.766 ----- 0.165 -0.563 -1.542 -0.106 RESID 15 (I): 0.319 ----- -2.091 0.005 -0.331 -0.208 RESID 16 (S): 1.874 ----- -0.236 -0.819 -1.185 -0.040 RESID 17 (P): ----- ----- 0.615 -0.331 -0.645 ----- RESID 18 (R): -0.705 ----- 1.285 -1.059 -1.211 0.230 RESID 19 (T): 2.187 ----- -0.900 -0.930 -0.643 0.265 RESID 20 (L): -0.316 ----- -0.249 -0.406 -1.062 -0.601 RESID 21 (N): -1.014 ----- 0.146 -0.475 -0.690 0.212 RESID 22 (A): -0.809 ----- ----- -0.731 -0.709 -0.263 RESID 23 (W): ----- ----- -2.194 -2.053 -0.512 ----- RESID 24 (V): -1.108 ----- 0.791 0.380 -0.835 0.036 RESID 25 (K): -3.017 ----- 0.269 -1.189 -1.520 0.184 RESID 26 (V): ----- ----- -0.523 -1.048 ----- ----- RESID 27 (V): 1.775 ----- 1.238 -0.682 -0.784 -0.114 RESID 28 (E): 1.061 ----- -0.722 -0.617 -0.489 0.664 RESID 29 (E): -2.545 ----- -0.474 0.158 -0.316 -0.019 RESID 30 (K): -4.317 ----- 1.061 0.991 1.445 -0.021 RESID 31 (A): 0.325 ----- -2.644 -1.792 -1.842 0.502 RESID 32 (F): -3.284 ----- 0.220 1.741 -1.263 -0.836 RESID 33 (S): -4.040 ----- -0.862 -1.473 -0.492 -0.461 RESID 34 (P): ----- ----- 0.094 0.439 -0.969 ----- RESID 35 (E): -1.229 ----- -1.372 -0.639 -0.194 -0.336 RESID 36 (V): -2.574 ----- -0.818 -1.538 -1.037 0.227 RESID 37 (I): -0.871 ----- 0.405 0.176 -1.517 -0.093 RESID 38 (P): ----- ----- 1.150 -0.968 -1.947 ----- RESID 39 (M): -0.172 ----- -1.013 0.355 -0.508 -0.511 RESID 40 (F): -0.199 ----- 1.518 -0.517 -1.350 -0.244 RESID 41 (S): -1.364 ----- -0.775 0.563 ----- 0.198 RESID 42 (A): -2.826 ----- 0.046 -0.296 -1.153 0.138 RESID 44 (S): -1.015 ----- 0.625 -0.204 0.247 -0.502 RESID 45 (E): 2.622 ----- 0.839 0.378 -0.795 -0.232 RESID 46 (G): 4.907 ----- 0.399 0.235 ----- 0.604 RESID 47 (A): -4.277 ----- 1.204 0.726 -0.044 -0.028 RESID 48 (T): -6.089 ----- 0.026 0.058 0.188 0.752 RESID 49 (P): ----- ----- -1.645 0.523 -1.892 ----- RESID 50 (Q): -0.840 ----- 1.130 0.542 -0.222 0.404 RESID 51 (D): 0.495 ----- -0.778 0.032 0.125 0.320 RESID 52 (L): 0.471 ----- 0.003 -0.437 -2.293 -0.276 RESID 53 (N): 0.927 ----- 0.609 -0.066 -1.601 0.221 RESID 54 (T): 2.052 ----- 0.320 -0.034 -0.957 0.361 RESID 55 (M): -0.062 ----- 0.770 1.487 0.032 -0.043 RESID 56 (L): 0.518 ----- -0.492 -0.627 -1.287 0.521 RESID 57 (N): -2.115 ----- -1.067 -1.237 -0.484 -0.296 RESID 58 (T): -3.798 ----- -0.757 -1.905 -0.153 -0.263 RESID 59 (V): 5.641 ----- -0.774 2.271 -1.109 -0.131 RESID 60 (G): 2.711 ----- -0.816 -2.305 ----- 0.719 RESID 61 (G): 0.625 ----- -1.430 -0.843 ----- -0.064 RESID 62 (H): -3.899 ----- ----- 0.650 -0.268 0.655 RESID 63 (Q): -4.809 ----- 1.767 0.606 -0.937 0.212 RESID 64 (A): -0.575 ----- 1.989 -0.398 -1.122 0.022 RESID 65 (A): 1.113 ----- 0.041 -0.408 -0.949 0.101 RESID 66 (M): -2.564 ----- 1.074 -2.097 -2.341 -0.169 RESID 67 (Q): 2.164 ----- -0.292 -0.451 -1.469 -0.056 RESID 68 (M): 0.718 ----- 0.585 -1.023 -0.956 -0.189 RESID 69 (L): 3.379 ----- -0.352 0.540 -0.541 -0.123 RESID 70 (K): -0.799 ----- 0.276 -0.735 -1.506 -0.056 RESID 71 (E): 0.898 ----- 0.200 -0.297 -1.190 0.190 RESID 72 (T): 0.596 ----- -0.403 -0.416 -0.635 0.091 RESID 73 (I): 0.096 ----- -0.862 -0.372 -0.848 -0.328 RESID 74 (N): -0.776 ----- 0.914 -0.518 -0.765 -0.446 RESID 75 (E): 1.307 ----- 0.759 -0.282 -1.009 -0.000 RESID 76 (E): 1.602 ----- 0.843 -0.697 -2.298 -0.039 RESID 77 (A): 2.854 ----- -0.293 -0.542 -1.457 0.276 RESID 78 (A): -1.073 ----- 2.085 -0.510 -1.489 -0.236 RESID 79 (E): 1.741 ----- 0.144 -0.719 -1.705 0.093 RESID 80 (W): -0.829 ----- 1.600 0.378 -0.814 -0.350 RESID 81 (D): 1.497 ----- 0.050 -0.146 -0.989 0.014 RESID 82 (R): 1.505 ----- -0.061 0.103 -0.658 0.436 RESID 83 (L): -1.222 ----- -0.817 -1.830 -0.883 -0.218 RESID 84 (H): 2.050 ----- ----- 0.194 -3.249 -0.243 RESID 85 (P): ----- ----- 0.236 -0.015 -1.373 ----- RESID 86 (V): -0.869 ----- -0.038 -1.834 -0.373 -0.170 RESID 87 (H): 1.152 ----- ----- 0.025 -2.289 0.062 RESID 88 (A): -1.251 ----- -0.776 -0.515 -0.177 -0.203 RESID 89 (G): 0.976 ----- -1.561 -0.239 ----- 0.838 RESID 90 (P): ----- ----- 0.758 0.018 -1.225 ----- RESID 91 (I): 0.757 ----- -0.526 0.819 0.048 0.100 RESID 92 (A): 0.168 ----- -1.799 -1.065 -1.507 -0.658 RESID 93 (P): ----- ----- 0.922 -1.023 -1.237 ----- RESID 94 (G): 8.014 ----- 0.531 0.005 ----- 0.382 RESID 95 (Q): 1.338 ----- 0.424 -0.368 -2.650 -0.091 RESID 96 (M): 1.081 ----- 0.836 -0.326 -1.211 0.038 RESID 97 (R): -2.926 ----- -0.871 -1.607 -1.906 0.054 RESID 98 (E): -2.031 ----- -0.555 -1.361 -0.931 -0.069 RESID 99 (P): ----- ----- 0.771 0.074 ----- ----- RESID 100 (R): 1.342 ----- 0.055 -2.797 -2.562 1.141 RESID 101 (G): 8.673 ----- 0.024 0.454 ----- 2.354 RESID 102 (S): -0.817 ----- 0.721 -1.475 -1.410 0.567 RESID 103 (D): 0.148 ----- 1.949 -0.678 0.194 -0.136 RESID 104 (I): 7.073 ----- -3.803 1.294 -1.706 -0.076 RESID 105 (A): -5.706 ----- -0.325 -1.539 -1.552 -0.650 RESID 106 (G): -4.327 ----- -1.765 -0.821 ----- -0.362 RESID 107 (T): -1.849 ----- 1.434 -1.362 -0.879 0.163 RESID 108 (T): -8.979 ----- 0.191 -1.810 -0.750 -0.473 RESID 109 (S): -3.201 ----- 0.991 -2.930 0.791 -0.722 RESID 110 (T): -0.876 ----- 0.269 -0.876 -0.212 0.635 RESID 111 (L): -0.933 ----- -0.605 -1.431 -1.403 -0.043 RESID 112 (Q): -0.542 ----- 1.002 -0.059 -0.851 -0.544 RESID 113 (E): 1.515 ----- -1.337 -0.510 -0.656 -0.030 RESID 114 (Q): -1.410 ----- -0.540 0.181 -1.962 -0.280 RESID 115 (I): -1.680 ----- 1.372 0.274 -0.482 -0.066 RESID 116 (G): 3.333 ----- 0.415 -0.077 ----- -0.012 RESID 117 (W): 0.647 ----- 0.338 3.330 -2.841 0.459 RESID 118 (M): -1.039 ----- 0.192 0.492 0.856 0.150 RESID 119 (T): -2.437 ----- -1.195 -0.801 -0.015 0.012 RESID 120 (H): 0.748 ----- ----- -0.265 -3.173 -0.561 RESID 121 (N): -0.943 ----- -0.964 -2.628 0.039 -0.291 RESID 123 (P): ----- ----- 1.529 0.412 -0.465 ----- RESID 124 (I): 0.860 ----- 1.520 1.519 -0.794 -0.441 RESID 125 (P): ----- ----- -0.281 0.253 -2.134 ----- RESID 126 (V): -2.064 ----- -0.521 -0.511 -0.715 0.876 RESID 127 (G): -2.369 ----- -0.814 -0.481 ----- -0.782 RESID 128 (E): -0.383 ----- 0.767 -1.174 -1.055 -0.083 RESID 129 (I): 1.422 ----- -1.156 -0.168 -0.536 0.059 RESID 130 (Y): -2.286 ----- 1.145 -4.685 -1.965 -0.477 RESID 131 (K): -2.662 ----- -0.878 0.239 -1.120 0.077 RESID 132 (R): -1.617 ----- 0.397 -0.172 -1.659 -0.340 RESID 133 (W): 3.670 ----- -0.526 -0.895 -0.128 0.291 RESID 134 (I): -0.362 ----- -0.060 -0.822 -0.559 0.441 RESID 135 (I): 1.535 ----- 0.368 0.370 -1.105 0.593 RESID 136 (L): 1.989 ----- 1.820 0.313 -1.102 -0.030 RESID 137 (G): 1.525 ----- -0.596 -0.057 ----- 0.103 RESID 138 (L): 0.770 ----- 0.246 -0.263 -0.522 1.055 RESID 139 (N): 0.271 ----- 0.359 -0.266 0.003 0.242 RESID 140 (K): -0.911 ----- -0.165 0.187 -0.791 -0.061 RESID 141 (I): 0.925 ----- -0.069 -0.503 -0.861 -0.113 RESID 142 (V): 0.164 ----- 1.101 -0.520 -0.612 0.182 RESID 143 (R): 0.302 ----- -1.129 -0.308 -0.577 -0.595 RESID 144 (M): -1.358 ----- -0.300 -1.366 -0.688 0.043 RESID 145 (Y): -0.465 ----- 0.589 -1.417 -0.572 0.010 RESID 146 (S): 5.600 ----- ----- 1.012 -2.262 0.247 RESID 147 (P): ----- ----- 0.406 -0.011 -1.341 ----- RESID 148 (T): 3.585 ----- 0.841 0.200 0.757 0.106 RESID 149 (S): 3.390 ----- 2.310 -0.486 -1.560 0.700 RESID 150 (I): 6.575 ----- -1.101 -1.318 1.086 -0.442 RESID 151 (L): -0.944 ----- 0.231 -1.061 -0.769 -0.362 RESID 152 (D): 0.765 ----- 0.341 0.288 1.315 -0.803 RESID 153 (I): -0.893 ----- -1.475 -1.286 -1.244 0.007 RESID 154 (R): -2.241 ----- 0.629 -0.333 -1.118 0.224 RESID 155 (Q): 2.657 ----- 1.690 -0.356 -2.804 0.052 RESID 156 (G): 4.164 ----- -1.553 1.588 ----- 1.271 RESID 157 (P): ----- ----- -0.129 0.579 -2.294 ----- RESID 158 (K): 0.062 ----- -0.080 -1.478 -1.509 0.487 RESID 159 (E): 3.936 ----- -0.284 -0.503 0.728 -0.620 RESID 160 (P): ----- ----- 0.495 -0.182 -0.573 ----- RESID 161 (F): 3.497 ----- -0.102 0.159 -1.278 0.235 RESID 162 (R): -1.041 ----- 0.028 0.210 -0.056 0.504 RESID 163 (D): -1.570 ----- 0.145 -0.177 -1.234 -0.854 RESID 164 (Y): 2.577 ----- -1.101 -2.479 -0.790 -0.067 RESID 165 (V): 1.449 ----- -0.224 -1.058 -0.325 0.179 RESID 166 (D): -1.464 ----- -0.006 -0.270 0.176 -0.371 RESID 167 (R): -0.668 ----- 0.549 -0.036 -0.480 -0.084 RESID 168 (F): 4.398 ----- 0.120 -0.068 -0.330 0.398 RESID 169 (Y): -3.257 ----- 1.576 0.780 -1.897 -0.244 RESID 170 (K): 1.547 ----- 0.405 0.066 -0.532 -0.165 RESID 171 (T): -0.267 ----- -0.594 -0.258 -0.990 -0.214 RESID 172 (L): 0.957 ----- -0.272 -0.609 -0.378 -0.120 RESID 173 (R): -2.798 ----- 0.098 -0.436 -0.608 -0.091 RESID 174 (A): 2.563 ----- 1.127 0.946 -1.198 0.193 RESID 175 (E): -0.333 ----- ----- 0.998 -1.396 0.482 RESID 176 (Q): ----- ----- 1.449 0.613 -0.052 ----- RESID 177 (A): -3.951 ----- 2.277 1.213 -2.320 -0.189 RESID 178 (S): -0.294 ----- -1.613 -0.554 -1.199 -0.191 RESID 179 (Q): -2.069 ----- ----- -2.130 -0.053 -0.514 RESID 182 (K): ----- ----- -1.589 ----- ----- ----- RESID 183 (N): 0.948 ----- -1.577 -2.541 -0.140 0.086 RESID 184 (A): 2.021 ----- -1.168 -1.703 -0.054 0.433 RESID 185 (A): 1.046 ----- -0.513 -2.451 -0.944 0.362 RESID 186 (T): 1.342 ----- -0.869 -2.071 -0.520 0.131 RESID 187 (E): 1.828 ----- 0.538 0.422 -1.839 0.489 RESID 188 (T): -0.415 ----- 0.797 1.021 -1.583 -0.492 RESID 189 (L): -1.417 ----- -0.620 -0.586 -0.182 -0.119 RESID 190 (L): 0.078 ----- 2.656 -0.452 -0.502 -0.099 RESID 191 (V): 2.211 ----- -1.567 0.099 -0.505 -0.093 RESID 192 (Q): -2.783 ----- 0.453 -0.205 -0.694 -0.638 RESID 193 (N): 0.357 ----- 0.879 -0.749 -2.089 -0.531 RESID 194 (A): 2.344 ----- -1.307 -0.688 -1.729 -0.275 RESID 195 (N): 0.068 ----- -2.322 -0.909 -2.348 0.726 RESID 196 (P): ----- ----- 0.685 -0.071 -0.579 ----- RESID 197 (D): -0.623 ----- 0.927 0.460 -0.413 -0.875 RESID 198 (C): -2.736 ----- 0.246 2.161 -0.488 -0.537 RESID 199 (K): 1.131 ----- -0.522 0.775 -0.852 0.894 RESID 200 (T): -1.595 ----- -0.153 -0.183 -0.275 -0.059 RESID 201 (I): 1.944 ----- 0.163 -0.195 -0.606 -0.385 RESID 202 (L): -1.204 ----- 1.603 -0.616 -0.455 -0.088 RESID 203 (K): 0.020 ----- 1.385 0.969 -1.456 -0.050 RESID 204 (A): -0.478 ----- 1.222 1.197 -1.735 -0.336 RESID 205 (L): -1.398 ----- 0.660 1.824 -1.318 0.133 RESID 206 (G): -2.528 ----- -3.256 -0.226 ----- -1.066 RESID 207 (P): ----- ----- 0.501 -0.929 -1.163 ----- RESID 208 (G): 3.205 ----- 0.592 0.758 ----- 0.578 RESID 209 (A): -1.066 ----- -0.345 -0.450 -0.666 -0.623 RESID 210 (T): -1.857 ----- -0.426 -0.573 0.299 0.410 RESID 211 (L): -0.996 ----- -0.004 -0.872 -1.470 0.086 RESID 212 (E): -1.244 ----- 0.856 0.175 -1.030 -0.223 RESID 213 (E): 0.855 ----- 1.313 -0.229 -0.793 0.130 RESID 214 (M): 1.339 ----- -1.023 0.123 -0.467 0.011 RESID 215 (M): -2.050 ----- 1.558 0.443 -0.263 0.272 RESID 216 (T): 2.451 ----- -0.330 -0.483 -0.599 0.246 RESID 217 (A): -1.430 ----- 0.971 -0.017 -0.553 -0.330 RESID 218 (C): -4.970 ----- 1.657 1.493 -0.455 -0.374 RESID 219 (Q): 1.118 ----- 0.193 0.587 -1.245 0.048 RESID 220 (G): -3.110 ----- 0.739 -0.480 ----- -0.091 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 196 Average Difference: 0.009 +/- 2.509 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 206 Average Difference: -0.058 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.068 ppm Count: 214 Average Difference: 0.327 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 196 Average Difference: 0.921 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 196 Average Difference: -0.002 +/- 0.445 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.203 4.588 RESID 2 (I): C 175.063 175.063 174.693 0.370 RESID 2 (I): CA 60.065 60.065 59.828 0.236 RESID 2 (I): CB 36.867 36.867 41.163 -4.296 RESID 2 (I): H 8.831 8.831 8.044 0.787 RESID 3 (V): N 123.354 123.354 123.663 -0.309 RESID 3 (V): C 173.617 173.617 173.993 -0.376 RESID 3 (V): CA 58.823 58.823 60.607 -1.784 RESID 3 (V): CB 34.329 34.329 36.547 -2.218 RESID 3 (V): H 8.860 8.860 9.051 -0.191 RESID 4 (Q): N 122.481 122.481 121.338 1.143 RESID 4 (Q): C 176.888 176.888 175.493 1.395 RESID 4 (Q): CA 54.550 54.550 54.135 0.415 RESID 4 (Q): CB 29.830 29.830 30.061 -0.231 RESID 4 (Q): H 8.296 8.296 8.453 -0.157 RESID 5 (N): N 124.947 124.947 121.192 3.755 RESID 5 (N): C 177.119 177.119 177.088 0.031 RESID 5 (N): CA 50.735 50.735 53.408 -2.673 RESID 5 (N): CB 38.044 38.044 39.015 -0.971 RESID 5 (N): H 8.826 8.826 8.859 -0.033 RESID 6 (L): N 119.183 119.183 122.735 -3.552 RESID 6 (L): C 178.117 178.117 176.784 1.333 RESID 6 (L): CA 56.988 56.988 57.215 -0.227 RESID 6 (L): CB 40.486 40.486 42.025 -1.539 RESID 6 (L): H 8.105 8.105 8.551 -0.446 RESID 7 (Q): N 116.388 116.388 117.983 -1.595 RESID 7 (Q): C 176.227 176.227 176.311 -0.084 RESID 7 (Q): CA 55.791 55.791 55.461 0.331 RESID 7 (Q): CB 27.704 27.704 28.060 -0.356 RESID 7 (Q): H 7.501 7.501 7.943 -0.442 RESID 8 (G): N 108.183 108.183 107.418 0.765 RESID 8 (G): C 174.173 174.173 174.144 0.029 RESID 8 (G): CA 45.064 45.064 45.098 -0.034 RESID 8 (G): H 8.026 8.026 7.556 0.470 RESID 9 (Q): N 120.487 120.487 119.451 1.036 RESID 9 (Q): C 175.131 175.131 175.613 -0.482 RESID 9 (Q): CA 53.886 53.886 54.962 -1.076 RESID 9 (Q): CB 28.735 28.735 29.241 -0.506 RESID 9 (Q): H 7.851 7.851 8.112 -0.261 RESID 10 (M): N 121.210 121.210 122.644 -1.434 RESID 10 (M): C 175.932 175.932 176.563 -0.631 RESID 10 (M): CA 53.785 53.785 54.122 -0.337 RESID 10 (M): CB 30.347 30.347 31.182 -0.835 RESID 10 (M): H 8.400 8.400 8.590 -0.190 RESID 11 (V): N 120.416 120.416 116.968 3.448 RESID 11 (V): C 174.205 174.205 174.191 0.014 RESID 11 (V): CA 59.235 59.235 58.258 0.977 RESID 11 (V): CB 34.596 34.596 34.802 -0.206 RESID 11 (V): H 9.040 9.040 9.014 0.026 RESID 12 (H): N 121.909 121.909 119.168 2.741 RESID 12 (H): CA 56.870 56.870 54.148 2.722 RESID 12 (H): CB 31.668 31.668 30.291 1.377 RESID 12 (H): H 8.642 8.642 8.065 0.577 RESID 13 (Q): N 126.082 126.082 123.941 2.141 RESID 13 (Q): C 173.720 173.720 174.657 -0.937 RESID 13 (Q): CA 53.626 53.626 54.169 -0.543 RESID 13 (Q): CB 31.475 31.475 30.277 1.198 RESID 13 (Q): H 7.896 7.896 8.204 -0.308 RESID 14 (A): N 125.781 125.781 127.554 -1.773 RESID 14 (A): C 178.131 178.131 177.624 0.507 RESID 14 (A): CA 51.739 51.739 52.270 -0.531 RESID 14 (A): CB 18.009 18.009 19.652 -1.643 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.284 0.593 RESID 15 (I): C 174.650 174.650 175.535 -0.885 RESID 15 (I): CA 61.603 61.603 61.684 -0.081 RESID 15 (I): CB 37.613 37.613 38.896 -1.283 RESID 15 (I): H 8.202 8.202 8.511 -0.309 RESID 16 (S): N 123.697 123.697 124.755 -1.058 RESID 16 (S): C 174.298 174.298 174.046 0.252 RESID 16 (S): CA 55.836 55.836 56.933 -1.097 RESID 16 (S): CB 63.057 63.057 62.884 0.173 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.300 0.527 RESID 17 (P): CA 64.869 64.869 65.325 -0.455 RESID 17 (P): CB 31.142 31.142 31.953 -0.811 RESID 18 (R): N 116.504 116.504 117.009 -0.505 RESID 18 (R): C 179.351 179.351 178.733 0.618 RESID 18 (R): CA 58.833 58.833 59.036 -0.203 RESID 18 (R): CB 28.926 28.926 29.147 -0.221 RESID 18 (R): H 7.897 7.897 8.658 -0.761 RESID 19 (T): N 119.908 119.908 118.232 1.676 RESID 19 (T): C 175.817 175.817 176.479 -0.662 RESID 19 (T): CA 65.762 65.762 66.902 -1.140 RESID 19 (T): CB 67.762 67.762 68.417 -0.655 RESID 19 (T): H 7.618 7.618 7.330 0.288 RESID 20 (L): N 121.346 121.346 123.092 -1.746 RESID 20 (L): C 178.591 178.591 178.342 0.249 RESID 20 (L): CA 57.830 57.830 58.332 -0.502 RESID 20 (L): CB 40.426 40.426 41.815 -1.389 RESID 20 (L): H 7.956 7.956 8.509 -0.553 RESID 21 (N): N 116.331 116.331 117.643 -1.312 RESID 21 (N): C 177.526 177.526 177.658 -0.132 RESID 21 (N): CA 55.679 55.679 55.963 -0.284 RESID 21 (N): CB 37.657 37.657 38.162 -0.505 RESID 21 (N): H 8.517 8.517 8.349 0.168 RESID 22 (A): N 122.526 122.526 123.420 -0.894 RESID 22 (A): CA 54.428 54.428 55.201 -0.773 RESID 22 (A): CB 17.409 17.409 18.141 -0.732 RESID 22 (A): H 7.702 7.702 7.956 -0.254 RESID 23 (W): C 175.906 175.906 177.992 -2.086 RESID 23 (W): CA 58.122 58.122 59.960 -1.838 RESID 23 (W): CB 29.341 29.341 30.002 -0.661 RESID 24 (V): N 118.480 118.480 119.981 -1.501 RESID 24 (V): C 178.306 178.306 177.539 0.767 RESID 24 (V): CA 66.097 66.097 64.722 1.375 RESID 24 (V): CB 30.675 30.675 31.293 -0.618 RESID 24 (V): H 8.221 8.221 8.174 0.047 RESID 25 (K): N 118.035 118.035 120.684 -2.649 RESID 25 (K): C 178.704 178.704 178.703 0.001 RESID 25 (K): CA 58.386 58.386 59.321 -0.935 RESID 25 (K): CB 30.792 30.792 32.363 -1.571 RESID 25 (K): H 7.698 7.698 7.575 0.123 RESID 26 (V): C 177.469 177.469 178.055 -0.586 RESID 26 (V): CA 65.601 65.601 66.724 -1.123 RESID 27 (V): N 120.533 120.533 119.166 1.367 RESID 27 (V): C 179.017 179.017 178.107 0.910 RESID 27 (V): CA 65.302 65.302 66.150 -0.848 RESID 27 (V): CB 29.846 29.846 30.739 -0.893 RESID 27 (V): H 7.246 7.246 7.428 -0.182 RESID 28 (E): N 119.999 119.999 118.767 1.232 RESID 28 (E): C 178.548 178.548 179.335 -0.787 RESID 28 (E): CA 58.829 58.829 59.236 -0.407 RESID 28 (E): CB 28.996 28.996 29.450 -0.454 RESID 28 (E): H 8.163 8.163 7.570 0.593 RESID 29 (E): N 116.358 116.358 118.754 -2.396 RESID 29 (E): C 178.425 178.425 178.567 -0.142 RESID 29 (E): CA 58.042 58.042 57.990 0.052 RESID 29 (E): CB 29.953 29.953 30.162 -0.209 RESID 29 (E): H 8.002 8.002 8.048 -0.046 RESID 30 (K): N 115.943 115.943 120.130 -4.187 RESID 30 (K): C 176.723 176.723 176.022 0.701 RESID 30 (K): CA 54.979 54.979 53.933 1.046 RESID 30 (K): CB 31.428 31.428 30.333 1.095 RESID 30 (K): H 8.310 8.310 8.293 0.017 RESID 31 (A): N 123.665 123.665 123.352 0.313 RESID 31 (A): C 174.015 174.015 176.753 -2.738 RESID 31 (A): CA 52.642 52.642 54.486 -1.844 RESID 31 (A): CB 16.588 16.588 18.539 -1.951 RESID 31 (A): H 7.781 7.781 7.298 0.483 RESID 32 (F): N 113.862 113.862 116.984 -3.122 RESID 32 (F): C 174.661 174.661 174.578 0.083 RESID 32 (F): CA 57.609 57.609 56.096 1.513 RESID 32 (F): CB 36.578 36.578 38.176 -1.598 RESID 32 (F): H 7.179 7.179 8.151 -0.972 RESID 33 (S): N 114.864 114.864 117.800 -2.936 RESID 33 (S): C 173.330 173.330 174.621 -1.291 RESID 33 (S): CA 56.575 56.575 56.289 0.286 RESID 33 (S): CB 62.710 62.710 64.192 -1.482 RESID 33 (S): H 7.105 7.105 7.606 -0.501 RESID 34 (P): C 178.587 178.587 178.013 0.574 RESID 34 (P): CA 65.758 65.758 65.138 0.620 RESID 34 (P): CB 30.853 30.853 31.692 -0.839 RESID 35 (E): N 116.240 116.240 117.707 -1.467 RESID 35 (E): C 177.344 177.344 178.665 -1.321 RESID 35 (E): CA 58.325 58.325 58.807 -0.482 RESID 35 (E): CB 28.896 28.896 29.012 -0.116 RESID 35 (E): H 8.506 8.506 7.831 0.675 RESID 36 (V): N 117.206 117.206 119.887 -2.681 RESID 36 (V): C 176.812 176.812 177.751 -0.939 RESID 36 (V): CA 64.643 64.643 66.109 -1.466 RESID 36 (V): CB 30.708 30.708 31.701 -0.993 RESID 36 (V): H 8.179 8.179 7.965 0.214 RESID 37 (I): N 119.576 119.576 120.445 -0.869 RESID 37 (I): C 175.364 175.364 174.952 0.412 RESID 37 (I): CA 67.294 67.294 67.119 0.175 RESID 37 (I): CB 34.031 34.031 35.552 -1.521 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 179.061 1.147 RESID 38 (P): CA 64.991 64.991 65.956 -0.965 RESID 38 (P): CB 29.647 29.647 31.588 -1.942 RESID 39 (M): N 116.413 116.413 116.598 -0.185 RESID 39 (M): C 177.328 177.328 178.340 -1.012 RESID 39 (M): CA 57.774 57.774 57.481 0.293 RESID 39 (M): CB 31.107 31.107 31.654 -0.546 RESID 39 (M): H 7.024 7.024 7.530 -0.506 RESID 40 (F): N 120.989 120.989 120.986 0.003 RESID 40 (F): C 178.739 178.739 177.078 1.661 RESID 40 (F): CA 61.458 61.458 61.652 -0.194 RESID 40 (F): CB 37.571 37.571 38.759 -1.188 RESID 40 (F): H 8.736 8.736 8.951 -0.215 RESID 41 (S): N 114.834 114.834 115.566 -0.732 RESID 41 (S): C 175.784 175.784 176.236 -0.452 RESID 41 (S): CA 61.979 61.979 61.287 0.692 RESID 41 (S): H 8.329 8.329 8.094 0.235 RESID 42 (A): N 122.458 122.458 124.046 -1.588 RESID 42 (A): C 180.324 180.324 180.085 0.239 RESID 42 (A): CA 54.372 54.372 54.549 -0.177 RESID 42 (A): CB 17.418 17.418 18.818 -1.400 RESID 42 (A): H 7.710 7.710 7.503 0.207 RESID 44 (S): N 109.668 109.668 110.496 -0.828 RESID 44 (S): C 174.789 174.789 173.449 1.340 RESID 44 (S): CA 57.032 57.032 57.833 -0.801 RESID 44 (S): CB 62.801 62.801 62.947 -0.146 RESID 44 (S): H 7.079 7.079 7.333 -0.254 RESID 45 (E): N 125.622 125.622 122.024 3.598 RESID 45 (E): C 178.227 178.227 177.049 1.178 RESID 45 (E): CA 57.752 57.752 57.864 -0.112 RESID 45 (E): CB 28.288 28.288 29.893 -1.605 RESID 45 (E): H 7.015 7.015 6.984 0.031 RESID 46 (G): N 115.828 115.828 111.792 4.036 RESID 46 (G): C 174.318 174.318 174.050 0.268 RESID 46 (G): CA 45.438 45.438 45.004 0.434 RESID 46 (G): H 9.212 9.212 8.454 0.758 RESID 47 (A): N 120.284 120.284 124.596 -4.312 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 51.988 0.711 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.818 -6.369 RESID 48 (T): C 174.625 174.625 174.514 0.111 RESID 48 (T): CA 59.499 59.499 59.645 -0.146 RESID 48 (T): CB 68.913 68.913 68.656 0.257 RESID 48 (T): H 8.718 8.718 8.057 0.661 RESID 49 (P): C 176.943 176.943 178.513 -1.570 RESID 49 (P): CA 66.751 66.751 66.242 0.509 RESID 49 (P): CB 29.736 29.736 31.569 -1.833 RESID 50 (Q): N 116.424 116.424 117.267 -0.843 RESID 50 (Q): C 178.919 178.919 177.843 1.076 RESID 50 (Q): CA 59.693 59.693 58.944 0.749 RESID 50 (Q): CB 28.084 28.084 28.025 0.059 RESID 50 (Q): H 8.342 8.342 8.206 0.136 RESID 51 (D): N 120.826 120.826 120.522 0.304 RESID 51 (D): C 178.224 178.224 179.055 -0.831 RESID 51 (D): CA 57.228 57.228 57.276 -0.048 RESID 51 (D): CB 40.617 40.617 40.411 0.206 RESID 51 (D): H 7.919 7.919 7.630 0.289 RESID 52 (L): N 120.317 120.317 119.685 0.632 RESID 52 (L): C 178.982 178.982 178.832 0.150 RESID 52 (L): CA 57.690 57.690 58.084 -0.394 RESID 52 (L): CB 39.442 39.442 41.690 -2.248 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.422 0.741 RESID 53 (N): C 178.149 178.149 177.415 0.734 RESID 53 (N): CA 56.040 56.040 56.623 -0.583 RESID 53 (N): CB 36.716 36.716 38.901 -2.185 RESID 53 (N): H 8.595 8.595 8.395 0.200 RESID 54 (T): N 120.183 120.183 118.097 2.086 RESID 54 (T): C 177.093 177.093 176.558 0.535 RESID 54 (T): CA 66.747 66.747 66.853 -0.106 RESID 54 (T): CB 67.605 67.605 68.630 -1.025 RESID 54 (T): H 8.362 8.362 8.060 0.302 RESID 55 (M): N 120.374 120.374 119.314 1.060 RESID 55 (M): C 179.477 179.477 178.868 0.609 RESID 55 (M): CA 59.922 59.922 58.056 1.866 RESID 55 (M): CB 32.091 32.091 31.769 0.322 RESID 55 (M): H 7.905 7.905 7.892 0.013 RESID 56 (L): N 121.034 121.034 119.878 1.156 RESID 56 (L): C 178.977 178.977 179.608 -0.631 RESID 56 (L): CA 57.690 57.690 57.459 0.231 RESID 56 (L): CB 40.223 40.223 41.441 -1.218 RESID 56 (L): H 8.525 8.525 8.040 0.485 RESID 57 (N): N 116.447 116.447 117.745 -1.298 RESID 57 (N): C 177.102 177.102 177.890 -0.788 RESID 57 (N): CA 54.773 54.773 55.944 -1.171 RESID 57 (N): CB 37.490 37.490 38.357 -0.867 RESID 57 (N): H 8.375 8.375 8.604 -0.229 RESID 58 (T): N 111.724 111.724 115.378 -3.654 RESID 58 (T): C 174.958 174.958 175.771 -0.813 RESID 58 (T): CA 63.653 63.653 65.793 -2.140 RESID 58 (T): CB 68.986 68.986 69.299 -0.313 RESID 58 (T): H 7.483 7.483 7.778 -0.295 RESID 59 (V): N 120.153 120.153 115.300 4.853 RESID 59 (V): C 175.994 175.994 176.543 -0.549 RESID 59 (V): CA 62.564 62.564 60.489 2.075 RESID 59 (V): CB 30.523 30.523 30.985 -0.462 RESID 59 (V): H 7.307 7.307 7.604 -0.297 RESID 60 (G): N 113.309 113.309 111.019 2.290 RESID 60 (G): C 174.472 174.472 175.209 -0.737 RESID 60 (G): CA 44.892 44.892 47.279 -2.387 RESID 60 (G): H 8.197 8.197 7.488 0.709 RESID 61 (G): N 108.981 108.981 107.932 1.049 RESID 61 (G): C 173.931 173.931 175.334 -1.403 RESID 61 (G): CA 44.938 44.938 45.846 -0.909 RESID 61 (G): H 8.205 8.205 8.258 -0.053 RESID 62 (H): N 119.423 119.423 123.229 -3.806 RESID 62 (H): CA 55.375 55.375 55.615 -0.240 RESID 62 (H): CB 28.338 28.338 27.887 0.450 RESID 62 (H): H 8.249 8.249 7.610 0.639 RESID 63 (Q): N 120.112 120.112 124.261 -4.149 RESID 63 (Q): C 178.619 178.619 176.969 1.650 RESID 63 (Q): CA 60.016 60.016 59.260 0.756 RESID 63 (Q): CB 27.470 27.470 28.610 -1.140 RESID 63 (Q): H 8.312 8.312 7.976 0.336 RESID 64 (A): N 122.070 122.070 123.558 -1.488 RESID 64 (A): C 180.645 180.645 179.043 1.602 RESID 64 (A): CA 54.363 54.363 54.526 -0.163 RESID 64 (A): CB 16.830 16.830 17.931 -1.101 RESID 64 (A): H 8.646 8.646 8.454 0.192 RESID 65 (A): N 122.101 122.101 120.504 1.597 RESID 65 (A): C 179.165 179.165 178.923 0.242 RESID 65 (A): CA 54.323 54.323 54.762 -0.439 RESID 65 (A): CB 17.403 17.403 18.372 -0.969 RESID 65 (A): H 7.938 7.938 7.996 -0.058 RESID 66 (M): N 115.922 115.922 118.955 -3.033 RESID 66 (M): C 179.437 179.437 178.068 1.369 RESID 66 (M): CA 56.210 56.210 59.036 -2.826 RESID 66 (M): CB 29.680 29.680 32.601 -2.921 RESID 66 (M): H 8.328 8.328 8.507 -0.179 RESID 67 (Q): N 120.598 120.598 119.587 1.011 RESID 67 (Q): C 178.374 178.374 178.440 -0.066 RESID 67 (Q): CA 58.420 58.420 59.155 -0.735 RESID 67 (Q): CB 26.882 26.882 28.653 -1.771 RESID 67 (Q): H 8.174 8.174 8.142 0.032 RESID 68 (M): N 119.693 119.693 118.255 1.438 RESID 68 (M): C 179.669 179.669 179.047 0.622 RESID 68 (M): CA 58.406 58.406 57.565 0.841 RESID 68 (M): CB 31.717 31.717 32.009 -0.292 RESID 68 (M): H 7.557 7.557 7.721 -0.164 RESID 69 (L): N 123.248 123.248 120.001 3.247 RESID 69 (L): C 178.454 178.454 178.930 -0.476 RESID 69 (L): CA 58.521 58.521 58.023 0.498 RESID 69 (L): CB 40.712 40.712 41.156 -0.444 RESID 69 (L): H 8.287 8.287 8.477 -0.190 RESID 70 (K): N 119.528 119.528 120.410 -0.882 RESID 70 (K): C 178.891 178.891 178.694 0.197 RESID 70 (K): CA 59.369 59.369 60.349 -0.980 RESID 70 (K): CB 30.800 30.800 32.311 -1.511 RESID 70 (K): H 8.306 8.306 8.388 -0.082 RESID 71 (E): N 119.059 119.059 117.954 1.105 RESID 71 (E): C 179.464 179.464 179.329 0.135 RESID 71 (E): CA 59.103 59.103 59.384 -0.281 RESID 71 (E): CB 28.395 28.395 29.549 -1.153 RESID 71 (E): H 8.163 8.163 7.955 0.208 RESID 72 (T): N 117.976 117.976 117.089 0.887 RESID 72 (T): C 175.916 175.916 176.288 -0.372 RESID 72 (T): CA 66.907 66.907 66.985 -0.078 RESID 72 (T): CB 68.163 68.163 68.469 -0.306 RESID 72 (T): H 7.794 7.794 7.745 0.049 RESID 73 (I): N 122.293 122.293 121.516 0.777 RESID 73 (I): C 176.844 176.844 177.470 -0.626 RESID 73 (I): CA 65.347 65.347 64.972 0.374 RESID 73 (I): CB 37.020 37.020 37.918 -0.898 RESID 73 (I): H 8.260 8.260 8.528 -0.268 RESID 74 (N): N 116.956 116.956 117.730 -0.774 RESID 74 (N): C 178.642 178.642 177.524 1.118 RESID 74 (N): CA 55.588 55.588 56.525 -0.937 RESID 74 (N): CB 37.023 37.023 38.431 -1.408 RESID 74 (N): H 8.165 8.165 8.508 -0.343 RESID 75 (E): N 122.128 122.128 120.137 1.991 RESID 75 (E): C 179.549 179.549 178.911 0.638 RESID 75 (E): CA 58.896 58.896 59.200 -0.304 RESID 75 (E): CB 28.408 28.408 29.300 -0.892 RESID 75 (E): H 7.915 7.915 7.864 0.051 RESID 76 (E): N 120.857 120.857 119.312 1.545 RESID 76 (E): C 179.419 179.419 178.542 0.877 RESID 76 (E): CA 57.647 57.647 58.399 -0.752 RESID 76 (E): CB 26.078 26.078 28.422 -2.344 RESID 76 (E): H 8.090 8.090 8.125 -0.035 RESID 77 (A): N 124.318 124.318 121.282 3.036 RESID 77 (A): C 178.886 178.886 179.567 -0.681 RESID 77 (A): CA 54.437 54.437 54.858 -0.420 RESID 77 (A): CB 16.640 16.640 17.974 -1.335 RESID 77 (A): H 8.246 8.246 7.929 0.317 RESID 78 (A): N 119.667 119.667 120.460 -0.793 RESID 78 (A): C 181.374 181.374 179.217 2.157 RESID 78 (A): CA 54.261 54.261 55.038 -0.777 RESID 78 (A): CB 16.777 16.777 18.197 -1.420 RESID 78 (A): H 7.439 7.439 7.681 -0.242 RESID 79 (E): N 121.472 121.472 119.719 1.753 RESID 79 (E): C 178.435 178.435 178.302 0.133 RESID 79 (E): CA 58.099 58.099 58.837 -0.738 RESID 79 (E): CB 28.086 28.086 29.790 -1.704 RESID 79 (E): H 7.696 7.696 7.591 0.105 RESID 80 (W): N 121.572 121.572 121.943 -0.371 RESID 80 (W): C 179.617 179.617 178.126 1.491 RESID 80 (W): CA 61.361 61.361 60.596 0.765 RESID 80 (W): CB 28.839 28.839 29.626 -0.787 RESID 80 (W): H 8.413 8.413 8.688 -0.275 RESID 81 (D): N 120.002 120.002 118.888 1.114 RESID 81 (D): C 178.558 178.558 178.424 0.134 RESID 81 (D): CA 57.136 57.136 56.913 0.223 RESID 81 (D): CB 38.951 38.951 40.430 -1.479 RESID 81 (D): H 8.161 8.161 8.119 0.042 RESID 82 (R): N 121.010 121.010 118.493 2.517 RESID 82 (R): C 178.218 178.218 178.521 -0.303 RESID 82 (R): CA 58.773 58.773 58.606 0.167 RESID 82 (R): CB 29.605 29.605 30.275 -0.670 RESID 82 (R): H 7.766 7.766 7.400 0.366 RESID 83 (L): N 117.107 117.107 117.347 -0.240 RESID 83 (L): C 176.303 176.303 176.780 -0.477 RESID 83 (L): CA 54.728 54.728 56.452 -1.724 RESID 83 (L): CB 41.570 41.570 42.462 -0.892 RESID 83 (L): H 7.525 7.525 7.745 -0.220 RESID 84 (H): N 117.358 117.358 115.448 1.910 RESID 84 (H): CA 52.667 52.667 52.688 -0.021 RESID 84 (H): CB 26.492 26.492 28.683 -2.191 RESID 84 (H): H 7.603 7.603 7.860 -0.257 RESID 85 (P): C 177.121 177.121 176.634 0.487 RESID 85 (P): CA 62.693 62.693 62.495 0.198 RESID 85 (P): CB 30.970 30.970 32.302 -1.332 RESID 86 (V): N 121.059 121.059 123.259 -2.200 RESID 86 (V): C 176.303 176.303 175.520 0.783 RESID 86 (V): CA 61.702 61.702 63.193 -1.491 RESID 86 (V): CB 31.957 31.957 32.289 -0.332 RESID 86 (V): H 8.126 8.126 8.281 -0.155 RESID 87 (H): N 125.415 125.415 125.734 -0.319 RESID 87 (H): CA 55.425 55.425 55.085 0.340 RESID 87 (H): CB 29.192 29.192 30.599 -1.407 RESID 87 (H): H 8.746 8.746 8.511 0.235 RESID 88 (A): N 127.648 127.648 128.361 -0.713 RESID 88 (A): C 177.480 177.480 177.866 -0.386 RESID 88 (A): CA 51.855 51.855 52.571 -0.716 RESID 88 (A): CB 18.400 18.400 19.481 -1.081 RESID 88 (A): H 8.377 8.377 8.469 -0.092 RESID 89 (G): N 109.302 109.302 109.331 -0.029 RESID 89 (G): C 171.236 171.236 172.957 -1.721 RESID 89 (G): CA 43.948 43.948 44.050 -0.102 RESID 89 (G): H 7.929 7.929 8.250 -0.321 RESID 90 (P): C 176.953 176.953 176.358 0.595 RESID 90 (P): CA 62.511 62.511 62.434 0.077 RESID 90 (P): CB 31.228 31.228 32.415 -1.187 RESID 91 (I): N 122.181 122.181 122.091 0.090 RESID 91 (I): C 175.776 175.776 176.108 -0.332 RESID 91 (I): CA 59.711 59.711 59.749 -0.038 RESID 91 (I): CB 37.679 37.679 37.873 -0.194 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.559 0.187 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.913 -0.859 RESID 92 (A): CB 17.059 17.059 18.510 -1.451 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.171 0.994 RESID 93 (P): CA 63.580 63.580 64.478 -0.898 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.689 8.586 RESID 94 (G): C 174.269 174.269 173.910 0.359 RESID 94 (G): CA 44.895 44.895 44.946 -0.051 RESID 94 (G): H 8.610 8.610 8.148 0.462 RESID 95 (Q): N 120.052 120.052 118.507 1.545 RESID 95 (Q): C 175.195 175.195 175.159 0.036 RESID 95 (Q): CA 54.175 54.175 54.172 0.003 RESID 95 (Q): CB 28.925 28.925 31.182 -2.257 RESID 95 (Q): H 7.785 7.785 7.896 -0.111 RESID 96 (M): N 121.572 121.572 120.447 1.125 RESID 96 (M): C 176.072 176.072 175.416 0.656 RESID 96 (M): CA 54.297 54.297 53.992 0.305 RESID 96 (M): CB 33.491 33.491 34.938 -1.448 RESID 96 (M): H 8.414 8.414 8.384 0.030 RESID 97 (R): N 123.907 123.907 125.929 -2.022 RESID 97 (R): C 174.875 174.875 175.562 -0.687 RESID 97 (R): CA 54.851 54.851 56.376 -1.525 RESID 97 (R): CB 29.102 29.102 30.751 -1.649 RESID 97 (R): H 8.664 8.664 8.473 0.191 RESID 98 (E): N 123.482 123.482 123.998 -0.516 RESID 98 (E): C 174.698 174.698 175.787 -1.089 RESID 98 (E): CA 53.830 53.830 55.243 -1.413 RESID 98 (E): CB 28.870 28.870 29.818 -0.948 RESID 98 (E): H 8.642 8.642 8.841 -0.199 RESID 99 (P): C 177.311 177.311 176.085 1.226 RESID 99 (P): CA 62.255 62.255 61.993 0.262 RESID 100 (R): N 122.208 122.208 121.428 0.780 RESID 100 (R): C 178.541 178.541 178.277 0.264 RESID 100 (R): CA 52.801 52.801 54.904 -2.103 RESID 100 (R): CB 29.642 29.642 32.653 -3.011 RESID 100 (R): H 9.697 9.697 8.590 1.107 RESID 101 (G): N 117.170 117.170 108.716 8.454 RESID 101 (G): C 176.082 176.082 176.045 0.037 RESID 101 (G): CA 48.020 48.020 47.512 0.508 RESID 101 (G): H 11.573 11.573 9.271 2.302 RESID 102 (S): N 115.094 115.094 115.584 -0.490 RESID 102 (S): C 176.937 176.937 175.907 1.030 RESID 102 (S): CA 60.434 60.434 61.263 -0.829 RESID 102 (S): CB 61.273 61.273 62.202 -0.929 RESID 102 (S): H 9.196 9.196 8.417 0.779 RESID 103 (D): N 123.328 123.328 123.743 -0.415 RESID 103 (D): C 179.792 179.792 178.104 1.688 RESID 103 (D): CA 56.436 56.436 57.100 -0.664 RESID 103 (D): CB 40.620 40.620 40.382 0.238 RESID 103 (D): H 7.310 7.310 7.340 -0.030 RESID 104 (I): N 126.102 126.102 119.019 7.083 RESID 104 (I): C 172.720 172.720 176.511 -3.791 RESID 104 (I): CA 65.307 65.307 64.001 1.306 RESID 104 (I): CB 35.733 35.733 37.429 -1.696 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.245 -5.691 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.627 -1.527 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.544 -0.640 RESID 106 (G): N 102.538 102.538 106.749 -4.211 RESID 106 (G): C 173.806 173.806 175.457 -1.651 RESID 106 (G): CA 44.927 44.927 45.834 -0.907 RESID 106 (G): H 6.898 6.898 7.342 -0.444 RESID 107 (T): N 113.544 113.544 115.407 -1.863 RESID 107 (T): C 177.016 177.016 175.823 1.193 RESID 107 (T): CA 63.516 63.516 65.190 -1.674 RESID 107 (T): CB 68.163 68.163 68.883 -0.720 RESID 107 (T): H 8.163 8.163 7.835 0.328 RESID 108 (T): N 106.573 106.573 111.861 -5.288 RESID 108 (T): C 173.268 173.268 174.096 -0.828 RESID 108 (T): CA 60.605 60.605 61.591 -0.986 RESID 108 (T): CB 68.841 68.841 69.845 -1.004 RESID 108 (T): H 7.075 7.075 7.623 -0.548 RESID 109 (S): N 112.536 112.536 117.162 -4.626 RESID 109 (S): C 174.094 174.094 173.489 0.605 RESID 109 (S): CA 53.701 53.701 56.749 -3.048 RESID 109 (S): CB 65.895 65.895 65.117 0.778 RESID 109 (S): H 7.060 7.060 7.790 -0.730 RESID 110 (T): N 113.004 113.004 114.726 -1.722 RESID 110 (T): C 175.876 175.876 175.535 0.341 RESID 110 (T): CA 59.162 59.162 60.645 -1.483 RESID 110 (T): CB 70.769 70.769 70.239 0.530 RESID 110 (T): H 8.787 8.787 8.495 0.292 RESID 111 (L): N 122.967 122.967 123.025 -0.058 RESID 111 (L): C 178.174 178.174 178.169 0.005 RESID 111 (L): CA 56.860 56.860 58.050 -1.190 RESID 111 (L): CB 39.984 39.984 41.177 -1.193 RESID 111 (L): H 8.741 8.741 8.516 0.225 RESID 112 (Q): N 116.024 116.024 116.612 -0.588 RESID 112 (Q): C 179.694 179.694 178.792 0.902 RESID 112 (Q): CA 59.104 59.104 59.151 -0.047 RESID 112 (Q): CB 26.831 26.831 27.730 -0.899 RESID 112 (Q): H 8.081 8.081 8.712 -0.631 RESID 113 (E): N 121.141 121.141 119.701 1.440 RESID 113 (E): C 177.759 177.759 179.036 -1.277 RESID 113 (E): CA 58.358 58.358 59.309 -0.951 RESID 113 (E): CB 28.283 28.283 29.053 -0.770 RESID 113 (E): H 7.593 7.593 7.665 -0.072 RESID 114 (Q): N 118.198 118.198 119.380 -1.182 RESID 114 (Q): C 178.242 178.242 178.645 -0.403 RESID 114 (Q): CA 59.583 59.583 59.457 0.126 RESID 114 (Q): CB 26.944 26.944 28.954 -2.010 RESID 114 (Q): H 7.933 7.933 8.167 -0.234 RESID 115 (I): N 118.448 118.448 120.036 -1.588 RESID 115 (I): C 179.560 179.560 178.166 1.394 RESID 115 (I): CA 65.155 65.155 64.961 0.194 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.650 -0.082 RESID 116 (G): N 111.302 111.302 108.237 3.065 RESID 116 (G): C 176.050 176.050 175.594 0.456 RESID 116 (G): CA 46.771 46.771 46.824 -0.053 RESID 116 (G): H 8.091 8.091 8.122 -0.031 RESID 117 (W): N 121.876 121.876 121.096 0.780 RESID 117 (W): C 178.942 178.942 178.200 0.742 RESID 117 (W): CA 61.621 61.621 58.806 2.815 RESID 117 (W): CB 26.857 26.857 29.488 -2.631 RESID 117 (W): H 8.199 8.199 7.831 0.368 RESID 118 (M): N 116.528 116.528 117.792 -1.264 RESID 118 (M): C 177.384 177.384 177.526 -0.142 RESID 118 (M): CA 59.275 59.275 57.798 1.477 RESID 118 (M): CB 33.959 33.959 32.519 1.440 RESID 118 (M): H 8.442 8.442 8.288 0.154 RESID 119 (T): N 105.036 105.036 111.818 -6.782 RESID 119 (T): C 173.698 173.698 174.372 -0.674 RESID 119 (T): CA 60.667 60.667 61.717 -1.050 RESID 119 (T): CB 69.513 69.513 69.472 0.042 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 121.386 2.442 RESID 120 (H): CA 56.865 56.865 56.947 -0.082 RESID 120 (H): CB 28.064 28.064 31.089 -3.025 RESID 120 (H): H 7.160 7.160 7.710 -0.550 RESID 121 (N): N 119.862 119.862 120.458 -0.596 RESID 121 (N): C 172.676 172.676 173.901 -1.225 RESID 121 (N): CA 48.832 48.832 51.304 -2.472 RESID 121 (N): CB 39.097 39.097 38.593 0.504 RESID 121 (N): H 7.310 7.310 7.675 -0.365 RESID 123 (P): C 177.534 177.534 176.316 1.218 RESID 123 (P): CA 63.741 63.741 63.272 0.469 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.234 0.691 RESID 124 (I): C 176.283 176.283 174.728 1.555 RESID 124 (I): CA 58.730 58.730 58.182 0.548 RESID 124 (I): CB 37.233 37.233 38.378 -1.145 RESID 124 (I): H 8.174 8.174 8.563 -0.389 RESID 125 (P): C 176.868 176.868 177.488 -0.620 RESID 125 (P): CA 62.385 62.385 61.950 0.435 RESID 125 (P): CB 27.782 27.782 29.828 -2.046 RESID 126 (V): N 116.272 116.272 118.884 -2.612 RESID 126 (V): C 176.584 176.584 177.090 -0.506 RESID 126 (V): CA 65.369 65.369 65.957 -0.588 RESID 126 (V): CB 29.835 29.835 30.809 -0.975 RESID 126 (V): H 8.968 8.968 8.131 0.837 RESID 127 (G): N 106.453 106.453 108.253 -1.800 RESID 127 (G): C 174.703 174.703 175.609 -0.906 RESID 127 (G): CA 46.759 46.759 47.305 -0.546 RESID 127 (G): H 7.649 7.649 8.342 -0.693 RESID 128 (E): N 121.659 121.659 121.883 -0.224 RESID 128 (E): C 179.564 179.564 178.793 0.771 RESID 128 (E): CA 57.803 57.803 59.183 -1.380 RESID 128 (E): CB 28.427 28.427 29.407 -0.980 RESID 128 (E): H 7.491 7.491 7.466 0.025 RESID 129 (I): N 121.519 121.519 119.943 1.576 RESID 129 (I): C 176.160 176.160 177.521 -1.361 RESID 129 (I): CA 64.796 64.796 63.297 1.499 RESID 129 (I): CB 37.048 37.048 36.450 0.598 RESID 129 (I): H 7.994 7.994 8.045 -0.051 RESID 130 (Y): N 117.160 117.160 120.079 -2.919 RESID 130 (Y): C 178.253 178.253 177.341 0.912 RESID 130 (Y): CA 55.169 55.169 60.257 -5.088 RESID 130 (Y): CB 35.832 35.832 37.783 -1.951 RESID 130 (Y): H 7.161 7.161 7.695 -0.534 RESID 131 (K): N 116.788 116.788 119.286 -2.498 RESID 131 (K): C 177.725 177.725 178.906 -1.181 RESID 131 (K): CA 59.987 59.987 59.736 0.251 RESID 131 (K): CB 31.065 31.065 32.126 -1.061 RESID 131 (K): H 7.892 7.892 7.786 0.106 RESID 132 (R): N 118.026 118.026 118.850 -0.824 RESID 132 (R): C 179.174 179.174 178.966 0.208 RESID 132 (R): CA 59.443 59.443 59.489 -0.046 RESID 132 (R): CB 28.352 28.352 29.742 -1.391 RESID 132 (R): H 7.443 7.443 7.832 -0.389 RESID 133 (W): N 122.221 122.221 119.490 2.731 RESID 133 (W): C 178.412 178.412 178.947 -0.535 RESID 133 (W): CA 57.964 57.964 58.986 -1.022 RESID 133 (W): CB 28.473 28.473 28.313 0.160 RESID 133 (W): H 7.838 7.838 7.589 0.249 RESID 134 (I): N 119.651 119.651 120.013 -0.362 RESID 134 (I): C 178.206 178.206 178.274 -0.068 RESID 134 (I): CA 64.967 64.967 65.795 -0.828 RESID 134 (I): CB 36.899 36.899 37.468 -0.570 RESID 134 (I): H 8.356 8.356 7.918 0.438 RESID 135 (I): N 121.563 121.563 120.217 1.346 RESID 135 (I): C 178.458 178.458 178.068 0.390 RESID 135 (I): CA 65.746 65.746 65.539 0.207 RESID 135 (I): CB 36.587 36.587 37.654 -1.067 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.264 2.646 RESID 136 (L): C 180.667 180.667 179.260 1.407 RESID 136 (L): CA 58.362 58.362 58.776 -0.414 RESID 136 (L): CB 40.278 40.278 41.136 -0.858 RESID 136 (L): H 8.195 8.195 8.261 -0.066 RESID 137 (G): N 108.300 108.300 107.305 0.995 RESID 137 (G): C 175.559 175.559 176.270 -0.711 RESID 137 (G): CA 47.114 47.114 47.089 0.025 RESID 137 (G): H 8.104 8.104 8.079 0.025 RESID 138 (L): N 123.101 123.101 123.375 -0.274 RESID 138 (L): C 178.850 178.850 178.450 0.400 RESID 138 (L): CA 57.568 57.568 57.025 0.543 RESID 138 (L): CB 40.986 40.986 40.946 0.040 RESID 138 (L): H 9.333 9.333 8.276 1.057 RESID 139 (N): N 117.852 117.852 117.978 -0.126 RESID 139 (N): C 177.742 177.742 177.632 0.110 RESID 139 (N): CA 56.533 56.533 56.445 0.088 RESID 139 (N): CB 38.540 38.540 38.183 0.357 RESID 139 (N): H 8.600 8.600 8.325 0.275 RESID 140 (K): N 119.693 119.693 120.546 -0.853 RESID 140 (K): C 178.941 178.941 179.098 -0.157 RESID 140 (K): CA 59.532 59.532 59.387 0.145 RESID 140 (K): CB 31.590 31.590 32.366 -0.776 RESID 140 (K): H 7.498 7.498 7.536 -0.038 RESID 141 (I): N 120.496 120.496 119.679 0.817 RESID 141 (I): C 178.242 178.242 177.797 0.445 RESID 141 (I): CA 64.715 64.715 65.260 -0.545 RESID 141 (I): CB 37.361 37.361 38.065 -0.704 RESID 141 (I): H 7.830 7.830 7.875 -0.045 RESID 142 (V): N 118.907 118.907 119.409 -0.502 RESID 142 (V): C 178.837 178.837 177.843 0.994 RESID 142 (V): CA 65.073 65.073 65.733 -0.659 RESID 142 (V): CB 30.815 30.815 31.482 -0.667 RESID 142 (V): H 8.405 8.405 8.206 0.199 RESID 143 (R): N 118.053 118.053 120.075 -2.022 RESID 143 (R): C 177.905 177.905 178.141 -0.236 RESID 143 (R): CA 57.985 57.985 58.117 -0.132 RESID 143 (R): CB 29.022 29.022 30.063 -1.041 RESID 143 (R): H 7.497 7.497 8.090 -0.593 RESID 144 (M): N 117.938 117.938 118.082 -0.144 RESID 144 (M): C 177.038 177.038 177.205 -0.167 RESID 144 (M): CA 57.002 57.002 55.830 1.172 RESID 144 (M): CB 31.937 31.937 33.223 -1.286 RESID 144 (M): H 7.794 7.794 7.785 0.009 RESID 145 (Y): N 117.996 117.996 117.905 0.091 RESID 145 (Y): C 175.823 175.823 174.695 1.128 RESID 145 (Y): CA 58.392 58.392 60.692 -2.300 RESID 145 (Y): CB 38.055 38.055 37.207 0.848 RESID 145 (Y): H 7.957 7.957 8.486 -0.529 RESID 146 (S): N 117.703 117.703 113.686 4.017 RESID 146 (S): CA 55.843 55.843 56.098 -0.255 RESID 146 (S): CB 62.819 62.819 64.618 -1.799 RESID 146 (S): H 7.816 7.816 8.115 -0.299 RESID 147 (P): C 177.307 177.307 176.733 0.574 RESID 147 (P): CA 62.982 62.982 62.468 0.514 RESID 147 (P): CB 31.105 31.105 32.040 -0.935 RESID 148 (T): N 114.189 114.189 116.722 -2.533 RESID 148 (T): C 174.384 174.384 175.706 -1.322 RESID 148 (T): CA 61.754 61.754 63.684 -1.930 RESID 148 (T): CB 69.126 69.126 68.814 0.312 RESID 148 (T): H 8.243 8.243 8.343 -0.100 RESID 149 (S): N 118.039 118.039 120.181 -2.142 RESID 149 (S): C 176.049 176.049 175.541 0.508 RESID 149 (S): CA 57.084 57.084 58.145 -1.061 RESID 149 (S): CB 63.773 63.773 64.086 -0.313 RESID 149 (S): H 8.209 8.209 8.926 -0.717 RESID 150 (I): N 123.218 123.218 123.784 -0.566 RESID 150 (I): C 175.838 175.838 177.070 -1.232 RESID 150 (I): CA 61.409 61.409 62.580 -1.171 RESID 150 (I): CB 37.304 37.304 37.655 -0.351 RESID 150 (I): H 8.462 8.462 8.129 0.333 RESID 151 (L): N 120.025 120.025 120.210 -0.185 RESID 151 (L): C 177.716 177.716 177.697 0.019 RESID 151 (L): CA 56.064 56.064 56.856 -0.792 RESID 151 (L): CB 40.557 40.557 41.528 -0.971 RESID 151 (L): H 7.571 7.571 7.734 -0.163 RESID 152 (D): N 116.908 116.908 116.957 -0.049 RESID 152 (D): C 175.895 175.895 175.828 0.067 RESID 152 (D): CA 53.746 53.746 53.619 0.127 RESID 152 (D): CB 41.286 41.286 41.425 -0.140 RESID 152 (D): H 7.630 7.630 7.925 -0.295 RESID 153 (I): N 122.319 122.319 123.282 -0.963 RESID 153 (I): C 173.853 173.853 174.823 -0.970 RESID 153 (I): CA 59.638 59.638 60.998 -1.360 RESID 153 (I): CB 34.747 34.747 36.339 -1.592 RESID 153 (I): H 7.403 7.403 7.470 -0.067 RESID 154 (R): N 124.387 124.387 126.421 -2.034 RESID 154 (R): C 175.827 175.827 175.150 0.677 RESID 154 (R): CA 53.765 53.765 53.760 0.005 RESID 154 (R): CB 31.680 31.680 32.602 -0.922 RESID 154 (R): H 8.139 8.139 7.847 0.292 RESID 155 (Q): N 127.249 127.249 125.430 1.819 RESID 155 (Q): C 177.138 177.138 176.276 0.862 RESID 155 (Q): CA 55.402 55.402 56.181 -0.779 RESID 155 (Q): CB 26.369 26.369 29.027 -2.658 RESID 155 (Q): H 7.672 7.672 7.676 -0.004 RESID 156 (G): N 116.938 116.938 113.580 3.358 RESID 156 (G): C 173.487 173.487 174.878 -1.391 RESID 156 (G): CA 44.636 44.636 43.376 1.260 RESID 156 (G): H 9.758 9.758 8.939 0.819 RESID 157 (P): C 177.032 177.032 176.992 0.040 RESID 157 (P): CA 65.230 65.230 64.667 0.563 RESID 157 (P): CB 29.734 29.734 31.978 -2.244 RESID 158 (K): N 115.461 115.461 115.570 -0.109 RESID 158 (K): C 175.647 175.647 175.785 -0.138 RESID 158 (K): CA 53.583 53.583 55.003 -1.420 RESID 158 (K): CB 31.253 31.253 32.577 -1.324 RESID 158 (K): H 8.450 8.450 8.119 0.331 RESID 159 (E): N 126.095 126.095 122.666 3.429 RESID 159 (E): C 174.613 174.613 174.765 -0.152 RESID 159 (E): CA 53.043 53.043 53.581 -0.538 RESID 159 (E): CB 30.960 30.960 30.270 0.690 RESID 159 (E): H 6.953 6.953 7.566 -0.613 RESID 160 (P): C 177.565 177.565 176.972 0.593 RESID 160 (P): CA 62.981 62.981 63.210 -0.229 RESID 160 (P): CB 31.564 31.564 32.139 -0.575 RESID 161 (F): N 128.287 128.287 124.481 3.806 RESID 161 (F): C 176.802 176.802 177.100 -0.298 RESID 161 (F): CA 62.535 62.535 61.776 0.758 RESID 161 (F): CB 38.448 38.448 39.793 -1.345 RESID 161 (F): H 9.394 9.394 9.107 0.287 RESID 162 (R): N 116.012 116.012 117.084 -1.072 RESID 162 (R): C 177.306 177.306 177.341 -0.035 RESID 162 (R): CA 59.309 59.309 59.016 0.293 RESID 162 (R): CB 28.973 28.973 29.029 -0.056 RESID 162 (R): H 8.971 8.971 8.311 0.660 RESID 163 (D): N 119.311 119.311 120.595 -1.284 RESID 163 (D): C 178.200 178.200 177.586 0.614 RESID 163 (D): CA 56.674 56.674 56.655 0.019 RESID 163 (D): CB 39.404 39.404 40.877 -1.473 RESID 163 (D): H 6.904 6.904 7.749 -0.845 RESID 164 (Y): N 124.751 124.751 121.834 2.917 RESID 164 (Y): C 175.827 175.827 177.634 -1.807 RESID 164 (Y): CA 59.022 59.022 60.910 -1.888 RESID 164 (Y): CB 37.334 37.334 38.231 -0.897 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.956 1.495 RESID 165 (V): C 177.809 177.809 177.875 -0.066 RESID 165 (V): CA 65.890 65.890 66.823 -0.933 RESID 165 (V): CB 30.516 30.516 31.058 -0.542 RESID 165 (V): H 8.199 8.199 8.022 0.177 RESID 166 (D): N 117.911 117.911 119.655 -1.744 RESID 166 (D): C 178.810 178.810 178.736 0.074 RESID 166 (D): CA 57.211 57.211 57.378 -0.167 RESID 166 (D): CB 40.419 40.419 40.116 0.303 RESID 166 (D): H 7.436 7.436 7.790 -0.354 RESID 167 (R): N 119.417 119.417 120.361 -0.944 RESID 167 (R): C 178.956 178.956 178.242 0.714 RESID 167 (R): CA 59.500 59.500 58.559 0.941 RESID 167 (R): CB 29.748 29.748 29.642 0.106 RESID 167 (R): H 7.846 7.846 7.976 -0.130 RESID 168 (F): N 124.802 124.802 120.611 4.191 RESID 168 (F): C 177.173 177.173 177.073 0.100 RESID 168 (F): CA 61.738 61.738 62.187 -0.449 RESID 168 (F): CB 38.397 38.397 38.781 -0.384 RESID 168 (F): H 8.937 8.937 8.514 0.423 RESID 169 (Y): N 116.773 116.773 120.182 -3.409 RESID 169 (Y): C 178.933 178.933 177.428 1.505 RESID 169 (Y): CA 62.795 62.795 61.968 0.827 RESID 169 (Y): CB 36.463 36.463 38.463 -2.000 RESID 169 (Y): H 8.588 8.588 8.824 -0.236 RESID 170 (K): N 121.137 121.137 119.521 1.616 RESID 170 (K): C 179.460 179.460 178.973 0.487 RESID 170 (K): CA 59.469 59.469 59.956 -0.487 RESID 170 (K): CB 31.416 31.416 32.282 -0.866 RESID 170 (K): H 8.188 8.188 8.386 -0.198 RESID 171 (T): N 117.164 117.164 116.856 0.308 RESID 171 (T): C 175.757 175.757 176.333 -0.576 RESID 171 (T): CA 65.985 65.985 66.181 -0.196 RESID 171 (T): CB 67.866 67.866 68.807 -0.941 RESID 171 (T): H 7.593 7.593 7.856 -0.263 RESID 172 (L): N 122.652 122.652 121.602 1.050 RESID 172 (L): C 178.272 178.272 178.307 -0.035 RESID 172 (L): CA 57.093 57.093 57.492 -0.399 RESID 172 (L): CB 41.061 41.061 41.712 -0.652 RESID 172 (L): H 7.822 7.822 7.941 -0.119 RESID 173 (R): N 116.836 116.836 119.102 -2.266 RESID 173 (R): C 177.861 177.861 177.869 -0.008 RESID 173 (R): CA 57.454 57.454 57.971 -0.517 RESID 173 (R): CB 28.836 28.836 29.467 -0.631 RESID 173 (R): H 7.868 7.868 7.903 -0.035 RESID 174 (A): N 122.072 122.072 120.264 1.808 RESID 174 (A): C 178.754 178.754 177.263 1.491 RESID 174 (A): CA 53.140 53.140 52.201 0.939 RESID 174 (A): CB 17.696 17.696 18.919 -1.223 RESID 174 (A): H 7.502 7.502 7.353 0.149 RESID 175 (E): N 118.608 118.608 119.479 -0.871 RESID 175 (E): CA 56.862 56.862 55.559 1.303 RESID 175 (E): CB 29.061 29.061 30.555 -1.494 RESID 175 (E): H 7.891 7.891 7.354 0.537 RESID 176 (Q): C 176.010 176.010 174.402 1.608 RESID 176 (Q): CA 55.871 55.871 54.687 1.184 RESID 176 (Q): CB 27.612 27.612 26.893 0.719 RESID 177 (A): N 123.211 123.211 125.672 -2.461 RESID 177 (A): C 177.935 177.935 176.188 1.747 RESID 177 (A): CA 52.492 52.492 51.124 1.368 RESID 177 (A): CB 18.267 18.267 20.841 -2.574 RESID 177 (A): H 7.910 7.910 7.780 0.130 RESID 178 (S): N 114.405 114.405 114.757 -0.352 RESID 178 (S): C 174.829 174.829 176.164 -1.335 RESID 178 (S): CA 57.818 57.818 57.567 0.251 RESID 178 (S): CB 63.324 63.324 64.082 -0.758 RESID 178 (S): H 8.050 8.050 8.159 -0.109 RESID 179 (Q): N 121.601 121.601 122.832 -1.231 RESID 179 (Q): CA 56.477 56.477 58.710 -2.233 RESID 179 (Q): CB 28.612 28.612 28.566 0.046 RESID 179 (Q): H 8.387 8.387 8.834 -0.447 RESID 182 (K): C 177.038 177.038 178.885 -1.847 RESID 183 (N): N 119.440 119.440 119.013 0.427 RESID 183 (N): C 175.535 175.535 177.394 -1.859 RESID 183 (N): CA 53.510 53.510 56.728 -3.218 RESID 183 (N): CB 38.063 38.063 38.258 -0.195 RESID 183 (N): H 8.361 8.361 8.366 -0.005 RESID 184 (A): N 123.874 123.874 122.562 1.312 RESID 184 (A): C 178.395 178.395 179.253 -0.858 RESID 184 (A): CA 53.252 53.252 54.830 -1.578 RESID 184 (A): CB 18.013 18.013 18.338 -0.325 RESID 184 (A): H 8.113 8.113 7.678 0.435 RESID 185 (A): N 122.374 122.374 121.331 1.043 RESID 185 (A): C 179.011 179.011 179.405 -0.394 RESID 185 (A): CA 52.991 52.991 55.401 -2.410 RESID 185 (A): CB 17.509 17.509 18.432 -0.923 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 113.420 1.448 RESID 186 (T): C 175.524 175.524 176.331 -0.807 RESID 186 (T): CA 64.805 64.805 67.035 -2.230 RESID 186 (T): CB 68.599 68.599 69.015 -0.416 RESID 186 (T): H 8.065 8.065 8.005 0.060 RESID 187 (E): N 120.429 120.429 118.192 2.237 RESID 187 (E): C 177.966 177.966 177.560 0.406 RESID 187 (E): CA 59.121 59.121 58.696 0.425 RESID 187 (E): CB 28.388 28.388 29.896 -1.508 RESID 187 (E): H 8.501 8.501 8.232 0.269 RESID 188 (T): N 113.138 113.138 113.049 0.089 RESID 188 (T): C 176.432 176.432 175.629 0.803 RESID 188 (T): CA 64.518 64.518 63.420 1.098 RESID 188 (T): CB 68.412 68.412 70.353 -1.941 RESID 188 (T): H 7.655 7.655 8.065 -0.410 RESID 189 (L): N 123.675 123.675 124.659 -0.984 RESID 189 (L): C 177.464 177.464 179.078 -1.614 RESID 189 (L): CA 57.020 57.020 58.156 -1.136 RESID 189 (L): CB 41.061 41.061 41.194 -0.133 RESID 189 (L): H 7.774 7.774 8.003 -0.229 RESID 190 (L): N 119.986 119.986 120.846 -0.860 RESID 190 (L): C 180.380 180.380 178.006 2.374 RESID 190 (L): CA 57.020 57.020 57.783 -0.763 RESID 190 (L): CB 40.622 40.622 41.180 -0.558 RESID 190 (L): H 7.555 7.555 7.713 -0.158 RESID 191 (V): N 117.204 117.204 115.527 1.677 RESID 191 (V): C 177.419 177.419 178.709 -1.290 RESID 191 (V): CA 65.633 65.633 65.951 -0.318 RESID 191 (V): CB 30.956 30.956 31.727 -0.771 RESID 191 (V): H 7.362 7.362 7.440 -0.078 RESID 192 (Q): N 117.410 117.410 119.662 -2.252 RESID 192 (Q): C 177.688 177.688 177.132 0.556 RESID 192 (Q): CA 58.390 58.390 59.040 -0.650 RESID 192 (Q): CB 27.993 27.993 28.930 -0.937 RESID 192 (Q): H 7.833 7.833 8.433 -0.600 RESID 193 (N): N 115.828 115.828 115.166 0.662 RESID 193 (N): C 174.885 174.885 173.963 0.922 RESID 193 (N): CA 52.412 52.412 52.975 -0.563 RESID 193 (N): CB 37.762 37.762 39.338 -1.576 RESID 193 (N): H 7.754 7.754 8.376 -0.622 RESID 194 (A): N 124.973 124.973 122.714 2.259 RESID 194 (A): C 175.707 175.707 176.123 -0.416 RESID 194 (A): CA 51.299 51.299 51.990 -0.691 RESID 194 (A): CB 17.899 17.899 19.646 -1.747 RESID 194 (A): H 7.223 7.223 7.528 -0.305 RESID 195 (N): N 119.681 119.681 117.754 1.927 RESID 195 (N): C 172.979 172.979 175.294 -2.315 RESID 195 (N): CA 50.977 50.977 51.722 -0.745 RESID 195 (N): CB 34.826 34.826 37.255 -2.429 RESID 195 (N): H 8.998 8.998 8.254 0.744 RESID 196 (P): C 178.957 178.957 178.130 0.827 RESID 196 (P): CA 66.313 66.313 66.257 0.056 RESID 196 (P): CB 31.188 31.188 31.773 -0.585 RESID 197 (D): N 115.972 115.972 116.901 -0.929 RESID 197 (D): C 179.114 179.114 178.623 0.491 RESID 197 (D): CA 56.882 56.882 56.576 0.306 RESID 197 (D): CB 40.323 40.323 40.367 -0.044 RESID 197 (D): H 7.626 7.626 8.617 -0.991 RESID 198 (C): N 116.920 116.920 119.856 -2.936 RESID 198 (C): C 176.548 176.548 176.082 0.466 RESID 198 (C): CA 63.112 63.112 61.727 1.385 RESID 198 (C): CB 27.065 27.065 28.298 -1.233 RESID 198 (C): H 8.484 8.484 9.133 -0.649 RESID 199 (K): N 122.047 122.047 120.838 1.209 RESID 199 (K): C 178.115 178.115 178.448 -0.333 RESID 199 (K): CA 60.964 60.964 60.060 0.904 RESID 199 (K): CB 31.374 31.374 32.312 -0.938 RESID 199 (K): H 9.403 9.403 8.545 0.858 RESID 200 (T): N 113.368 113.368 112.704 0.664 RESID 200 (T): C 176.421 176.421 176.551 -0.130 RESID 200 (T): CA 66.219 66.219 65.767 0.452 RESID 200 (T): CB 68.305 68.305 68.414 -0.109 RESID 200 (T): H 7.513 7.513 7.703 -0.190 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.455 -1.283 RESID 202 (L): C 180.658 180.658 178.966 1.692 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.436 -0.449 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.458 0.906 RESID 203 (K): C 178.347 178.347 177.118 1.229 RESID 203 (K): CA 58.297 58.297 57.922 0.375 RESID 203 (K): CB 30.704 30.704 32.568 -1.864 RESID 203 (K): H 8.407 8.407 8.458 -0.051 RESID 204 (A): N 120.509 120.509 121.257 -0.748 RESID 204 (A): C 178.811 178.811 177.582 1.229 RESID 204 (A): CA 52.929 52.929 51.721 1.208 RESID 204 (A): CB 17.493 17.493 19.338 -1.845 RESID 204 (A): H 7.076 7.076 7.392 -0.316 RESID 205 (L): N 118.566 118.566 120.932 -2.366 RESID 205 (L): C 178.468 178.468 177.600 0.868 RESID 205 (L): CA 55.890 55.890 54.781 1.109 RESID 205 (L): CB 41.396 41.396 43.088 -1.692 RESID 205 (L): H 7.325 7.325 7.195 0.130 RESID 206 (G): N 104.977 104.977 107.974 -2.997 RESID 206 (G): C 171.732 171.732 174.770 -3.038 RESID 206 (G): CA 43.912 43.912 44.475 -0.563 RESID 206 (G): H 7.392 7.392 8.373 -0.981 RESID 207 (P): C 178.103 178.103 177.603 0.500 RESID 207 (P): CA 63.017 63.017 63.917 -0.901 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 109.990 109.990 106.991 2.999 RESID 208 (G): C 174.548 174.548 173.569 0.979 RESID 208 (G): CA 44.911 44.911 44.442 0.469 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 125.425 -1.754 RESID 209 (A): C 177.737 177.737 177.439 0.298 RESID 209 (A): CA 52.003 52.003 52.349 -0.346 RESID 209 (A): CB 18.649 18.649 19.527 -0.878 RESID 209 (A): H 7.060 7.060 7.797 -0.737 RESID 210 (T): N 113.573 113.573 113.693 -0.120 RESID 210 (T): C 175.876 175.876 175.902 -0.026 RESID 210 (T): CA 59.969 59.969 60.985 -1.016 RESID 210 (T): CB 70.921 70.921 70.619 0.302 RESID 210 (T): H 8.509 8.509 7.726 0.783 RESID 211 (L): N 122.818 122.818 124.650 -1.832 RESID 211 (L): C 179.156 179.156 178.564 0.592 RESID 211 (L): CA 57.717 57.717 58.466 -0.749 RESID 211 (L): CB 40.094 40.094 41.734 -1.640 RESID 211 (L): H 8.808 8.808 8.716 0.092 RESID 212 (E): N 117.954 117.954 118.767 -0.813 RESID 212 (E): C 179.562 179.562 178.726 0.836 RESID 212 (E): CA 59.912 59.912 59.847 0.065 RESID 212 (E): CB 28.175 28.175 29.319 -1.144 RESID 212 (E): H 8.486 8.486 8.829 -0.343 RESID 213 (E): N 120.923 120.923 119.294 1.629 RESID 213 (E): C 180.145 180.145 179.139 1.006 RESID 213 (E): CA 59.008 59.008 59.282 -0.274 RESID 213 (E): CB 28.702 28.702 29.608 -0.905 RESID 213 (E): H 7.686 7.686 7.589 0.097 RESID 214 (M): N 120.367 120.367 119.083 1.284 RESID 214 (M): C 177.479 177.479 178.384 -0.905 RESID 214 (M): CA 59.799 59.799 59.771 0.028 RESID 214 (M): CB 32.189 32.189 32.670 -0.481 RESID 214 (M): H 8.438 8.438 8.431 0.007 RESID 215 (M): N 117.265 117.265 119.279 -2.014 RESID 215 (M): C 179.727 179.727 178.128 1.599 RESID 215 (M): CA 58.940 58.940 58.737 0.203 RESID 215 (M): CB 31.807 31.807 32.058 -0.251 RESID 215 (M): H 8.680 8.680 8.423 0.257 RESID 216 (T): N 117.065 117.065 115.087 1.978 RESID 216 (T): C 176.723 176.723 177.051 -0.328 RESID 216 (T): CA 66.075 66.075 66.613 -0.538 RESID 216 (T): CB 68.120 68.120 68.488 -0.368 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.536 -1.252 RESID 217 (A): C 179.598 179.598 178.493 1.105 RESID 217 (A): CA 54.428 54.428 54.510 -0.082 RESID 217 (A): CB 18.026 18.026 18.479 -0.453 RESID 217 (A): H 7.900 7.900 8.114 -0.214 RESID 218 (C): N 111.318 111.318 116.294 -4.976 RESID 218 (C): C 175.569 175.569 173.925 1.644 RESID 218 (C): CA 59.945 59.945 58.428 1.517 RESID 218 (C): CB 27.627 27.627 28.273 -0.646 RESID 218 (C): H 7.318 7.318 7.676 -0.358 RESID 219 (Q): N 122.549 122.549 121.466 1.083 RESID 219 (Q): C 176.515 176.515 176.306 0.209 RESID 219 (Q): CA 57.863 57.863 57.282 0.581 RESID 219 (Q): CB 27.685 27.685 28.938 -1.253 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.926 -3.811 RESID 220 (G): C 174.546 174.546 174.012 0.534 RESID 220 (G): CA 44.931 44.931 45.433 -0.502 RESID 220 (G): H 8.555 8.555 8.698 -0.143 N HA C CA CB H RESID 3 (V): -0.309 ----- -0.376 -1.784 -2.218 -0.191 RESID 4 (Q): 1.143 ----- 1.395 0.415 -0.231 -0.157 RESID 5 (N): 3.755 ----- 0.031 -2.673 -0.971 -0.033 RESID 6 (L): -3.552 ----- 1.333 -0.227 -1.539 -0.446 RESID 7 (Q): -1.595 ----- -0.084 0.331 -0.356 -0.442 RESID 8 (G): 0.765 ----- 0.029 -0.034 ----- 0.470 RESID 9 (Q): 1.036 ----- -0.482 -1.076 -0.506 -0.261 RESID 10 (M): -1.434 ----- -0.631 -0.337 -0.835 -0.190 RESID 11 (V): 3.448 ----- 0.014 0.977 -0.206 0.026 RESID 12 (H): 2.741 ----- ----- 2.722 1.377 0.577 RESID 13 (Q): 2.141 ----- -0.937 -0.543 1.198 -0.308 RESID 14 (A): -1.773 ----- 0.507 -0.531 -1.643 -0.260 RESID 15 (I): 0.593 ----- -0.885 -0.081 -1.283 -0.309 RESID 16 (S): -1.058 ----- 0.252 -1.097 0.173 -0.168 RESID 17 (P): ----- ----- 0.527 -0.455 -0.811 ----- RESID 18 (R): -0.505 ----- 0.618 -0.203 -0.221 -0.761 RESID 19 (T): 1.676 ----- -0.662 -1.140 -0.655 0.288 RESID 20 (L): -1.746 ----- 0.249 -0.502 -1.389 -0.553 RESID 21 (N): -1.312 ----- -0.132 -0.284 -0.505 0.168 RESID 22 (A): -0.894 ----- ----- -0.773 -0.732 -0.254 RESID 23 (W): ----- ----- -2.086 -1.838 -0.661 ----- RESID 24 (V): -1.501 ----- 0.767 1.375 -0.618 0.047 RESID 25 (K): -2.649 ----- 0.001 -0.935 -1.571 0.123 RESID 26 (V): ----- ----- -0.586 -1.123 ----- ----- RESID 27 (V): 1.367 ----- 0.910 -0.848 -0.893 -0.182 RESID 28 (E): 1.232 ----- -0.787 -0.407 -0.454 0.593 RESID 29 (E): -2.396 ----- -0.142 0.052 -0.209 -0.046 RESID 30 (K): -4.187 ----- 0.701 1.046 1.095 0.017 RESID 31 (A): 0.313 ----- -2.738 -1.844 -1.951 0.483 RESID 32 (F): -3.122 ----- 0.083 1.513 -1.598 -0.972 RESID 33 (S): -2.936 ----- -1.291 0.286 -1.482 -0.501 RESID 34 (P): ----- ----- 0.574 0.620 -0.839 ----- RESID 35 (E): -1.467 ----- -1.321 -0.482 -0.116 0.675 RESID 36 (V): -2.681 ----- -0.939 -1.466 -0.993 0.214 RESID 37 (I): -0.869 ----- 0.412 0.175 -1.521 -0.089 RESID 38 (P): ----- ----- 1.147 -0.965 -1.942 ----- RESID 39 (M): -0.185 ----- -1.012 0.293 -0.546 -0.506 RESID 40 (F): 0.003 ----- 1.661 -0.194 -1.188 -0.215 RESID 41 (S): -0.732 ----- -0.452 0.692 ----- 0.235 RESID 42 (A): -1.588 ----- 0.239 -0.177 -1.400 0.207 RESID 44 (S): -0.828 ----- 1.340 -0.801 -0.146 -0.254 RESID 45 (E): 3.598 ----- 1.178 -0.112 -1.605 0.031 RESID 46 (G): 4.036 ----- 0.268 0.434 ----- 0.758 RESID 47 (A): -4.312 ----- 1.207 0.711 -0.044 -0.030 RESID 48 (T): -6.369 ----- 0.111 -0.146 0.257 0.661 RESID 49 (P): ----- ----- -1.570 0.509 -1.833 ----- RESID 50 (Q): -0.843 ----- 1.076 0.749 0.059 0.136 RESID 51 (D): 0.304 ----- -0.831 -0.048 0.206 0.289 RESID 52 (L): 0.632 ----- 0.150 -0.394 -2.248 -0.262 RESID 53 (N): 0.741 ----- 0.734 -0.583 -2.185 0.200 RESID 54 (T): 2.086 ----- 0.535 -0.106 -1.025 0.302 RESID 55 (M): 1.060 ----- 0.609 1.866 0.322 0.013 RESID 56 (L): 1.156 ----- -0.631 0.231 -1.218 0.485 RESID 57 (N): -1.298 ----- -0.788 -1.171 -0.867 -0.229 RESID 58 (T): -3.654 ----- -0.813 -2.140 -0.313 -0.295 RESID 59 (V): 4.853 ----- -0.549 2.075 -0.462 -0.297 RESID 60 (G): 2.290 ----- -0.737 -2.387 ----- 0.709 RESID 61 (G): 1.049 ----- -1.403 -0.909 ----- -0.053 RESID 62 (H): -3.806 ----- ----- -0.240 0.450 0.639 RESID 63 (Q): -4.149 ----- 1.650 0.756 -1.140 0.336 RESID 64 (A): -1.488 ----- 1.602 -0.163 -1.101 0.192 RESID 65 (A): 1.597 ----- 0.242 -0.439 -0.969 -0.058 RESID 66 (M): -3.033 ----- 1.369 -2.826 -2.921 -0.179 RESID 67 (Q): 1.011 ----- -0.066 -0.735 -1.771 0.032 RESID 68 (M): 1.438 ----- 0.622 0.841 -0.292 -0.164 RESID 69 (L): 3.247 ----- -0.476 0.498 -0.444 -0.190 RESID 70 (K): -0.882 ----- 0.197 -0.980 -1.511 -0.082 RESID 71 (E): 1.105 ----- 0.135 -0.281 -1.153 0.208 RESID 72 (T): 0.887 ----- -0.372 -0.078 -0.306 0.049 RESID 73 (I): 0.777 ----- -0.626 0.374 -0.898 -0.268 RESID 74 (N): -0.774 ----- 1.118 -0.937 -1.408 -0.343 RESID 75 (E): 1.991 ----- 0.638 -0.304 -0.892 0.051 RESID 76 (E): 1.545 ----- 0.877 -0.752 -2.344 -0.035 RESID 77 (A): 3.036 ----- -0.681 -0.420 -1.335 0.317 RESID 78 (A): -0.793 ----- 2.157 -0.777 -1.420 -0.242 RESID 79 (E): 1.753 ----- 0.133 -0.738 -1.704 0.105 RESID 80 (W): -0.371 ----- 1.491 0.765 -0.787 -0.275 RESID 81 (D): 1.114 ----- 0.134 0.223 -1.479 0.042 RESID 82 (R): 2.517 ----- -0.303 0.167 -0.670 0.366 RESID 83 (L): -0.240 ----- -0.477 -1.724 -0.892 -0.220 RESID 84 (H): 1.910 ----- ----- -0.021 -2.191 -0.257 RESID 85 (P): ----- ----- 0.487 0.198 -1.332 ----- RESID 86 (V): -2.200 ----- 0.783 -1.491 -0.332 -0.155 RESID 87 (H): -0.319 ----- ----- 0.340 -1.407 0.235 RESID 88 (A): -0.713 ----- -0.386 -0.716 -1.081 -0.092 RESID 89 (G): -0.029 ----- -1.721 -0.102 ----- -0.321 RESID 90 (P): ----- ----- 0.595 0.077 -1.187 ----- RESID 91 (I): 0.090 ----- -0.332 -0.038 -0.194 0.040 RESID 92 (A): 0.187 ----- -1.900 -0.859 -1.451 -0.103 RESID 93 (P): ----- ----- 0.994 -0.898 -1.247 ----- RESID 94 (G): 8.586 ----- 0.359 -0.051 ----- 0.462 RESID 95 (Q): 1.545 ----- 0.036 0.003 -2.257 -0.111 RESID 96 (M): 1.125 ----- 0.656 0.305 -1.448 0.030 RESID 97 (R): -2.022 ----- -0.687 -1.525 -1.649 0.191 RESID 98 (E): -0.516 ----- -1.089 -1.413 -0.948 -0.199 RESID 99 (P): ----- ----- 1.226 0.262 ----- ----- RESID 100 (R): 0.780 ----- 0.264 -2.103 -3.011 1.107 RESID 101 (G): 8.454 ----- 0.037 0.508 ----- 2.302 RESID 102 (S): -0.490 ----- 1.030 -0.829 -0.929 0.779 RESID 103 (D): -0.415 ----- 1.688 -0.664 0.238 -0.030 RESID 104 (I): 7.083 ----- -3.791 1.306 -1.696 -0.071 RESID 105 (A): -5.691 ----- -0.321 -1.527 -1.543 -0.640 RESID 106 (G): -4.211 ----- -1.651 -0.907 ----- -0.444 RESID 107 (T): -1.863 ----- 1.193 -1.674 -0.720 0.328 RESID 108 (T): -5.288 ----- -0.828 -0.986 -1.004 -0.548 RESID 109 (S): -4.626 ----- 0.605 -3.048 0.778 -0.730 RESID 110 (T): -1.722 ----- 0.341 -1.483 0.530 0.292 RESID 111 (L): -0.058 ----- 0.005 -1.190 -1.193 0.225 RESID 112 (Q): -0.588 ----- 0.902 -0.047 -0.899 -0.631 RESID 113 (E): 1.440 ----- -1.277 -0.951 -0.770 -0.072 RESID 114 (Q): -1.182 ----- -0.403 0.126 -2.010 -0.234 RESID 115 (I): -1.588 ----- 1.394 0.194 -0.456 -0.082 RESID 116 (G): 3.065 ----- 0.456 -0.053 ----- -0.031 RESID 117 (W): 0.780 ----- 0.742 2.815 -2.631 0.368 RESID 118 (M): -1.264 ----- -0.142 1.477 1.440 0.154 RESID 119 (T): -6.782 ----- -0.674 -1.050 0.042 0.021 RESID 120 (H): 2.442 ----- ----- -0.082 -3.025 -0.550 RESID 121 (N): -0.596 ----- -1.225 -2.472 0.504 -0.365 RESID 123 (P): ----- ----- 1.218 0.469 -0.449 ----- RESID 124 (I): 0.691 ----- 1.555 0.548 -1.145 -0.389 RESID 125 (P): ----- ----- -0.620 0.435 -2.046 ----- RESID 126 (V): -2.612 ----- -0.506 -0.588 -0.975 0.837 RESID 127 (G): -1.800 ----- -0.906 -0.546 ----- -0.693 RESID 128 (E): -0.224 ----- 0.771 -1.380 -0.980 0.025 RESID 129 (I): 1.576 ----- -1.361 1.499 0.598 -0.051 RESID 130 (Y): -2.919 ----- 0.912 -5.088 -1.951 -0.534 RESID 131 (K): -2.498 ----- -1.181 0.251 -1.061 0.106 RESID 132 (R): -0.824 ----- 0.208 -0.046 -1.391 -0.389 RESID 133 (W): 2.731 ----- -0.535 -1.022 0.160 0.249 RESID 134 (I): -0.362 ----- -0.068 -0.828 -0.570 0.438 RESID 135 (I): 1.346 ----- 0.390 0.207 -1.067 0.616 RESID 136 (L): 2.646 ----- 1.407 -0.414 -0.858 -0.066 RESID 137 (G): 0.995 ----- -0.711 0.025 ----- 0.025 RESID 138 (L): -0.274 ----- 0.400 0.543 0.040 1.057 RESID 139 (N): -0.126 ----- 0.110 0.088 0.357 0.275 RESID 140 (K): -0.853 ----- -0.157 0.145 -0.776 -0.038 RESID 141 (I): 0.817 ----- 0.445 -0.545 -0.704 -0.045 RESID 142 (V): -0.502 ----- 0.994 -0.659 -0.667 0.199 RESID 143 (R): -2.022 ----- -0.236 -0.132 -1.041 -0.593 RESID 144 (M): -0.144 ----- -0.167 1.172 -1.286 0.009 RESID 145 (Y): 0.091 ----- 1.128 -2.300 0.848 -0.529 RESID 146 (S): 4.017 ----- ----- -0.255 -1.799 -0.299 RESID 147 (P): ----- ----- 0.574 0.514 -0.935 ----- RESID 148 (T): -2.533 ----- -1.322 -1.930 0.312 -0.100 RESID 149 (S): -2.142 ----- 0.508 -1.061 -0.313 -0.717 RESID 150 (I): -0.566 ----- -1.232 -1.171 -0.351 0.333 RESID 151 (L): -0.185 ----- 0.019 -0.792 -0.971 -0.163 RESID 152 (D): -0.049 ----- 0.067 0.127 -0.140 -0.295 RESID 153 (I): -0.963 ----- -0.970 -1.360 -1.592 -0.067 RESID 154 (R): -2.034 ----- 0.677 0.005 -0.922 0.292 RESID 155 (Q): 1.819 ----- 0.862 -0.779 -2.658 -0.004 RESID 156 (G): 3.358 ----- -1.391 1.260 ----- 0.819 RESID 157 (P): ----- ----- 0.040 0.563 -2.244 ----- RESID 158 (K): -0.109 ----- -0.138 -1.420 -1.324 0.331 RESID 159 (E): 3.429 ----- -0.152 -0.538 0.690 -0.613 RESID 160 (P): ----- ----- 0.593 -0.229 -0.575 ----- RESID 161 (F): 3.806 ----- -0.298 0.758 -1.345 0.287 RESID 162 (R): -1.072 ----- -0.035 0.293 -0.056 0.660 RESID 163 (D): -1.284 ----- 0.614 0.019 -1.473 -0.845 RESID 164 (Y): 2.917 ----- -1.807 -1.888 -0.897 -0.079 RESID 165 (V): 1.495 ----- -0.066 -0.933 -0.542 0.177 RESID 166 (D): -1.744 ----- 0.074 -0.167 0.303 -0.354 RESID 167 (R): -0.944 ----- 0.714 0.941 0.106 -0.130 RESID 168 (F): 4.191 ----- 0.100 -0.449 -0.384 0.423 RESID 169 (Y): -3.409 ----- 1.505 0.827 -2.000 -0.236 RESID 170 (K): 1.616 ----- 0.487 -0.487 -0.866 -0.198 RESID 171 (T): 0.308 ----- -0.576 -0.196 -0.941 -0.263 RESID 172 (L): 1.050 ----- -0.035 -0.399 -0.652 -0.119 RESID 173 (R): -2.266 ----- -0.008 -0.517 -0.631 -0.035 RESID 174 (A): 1.808 ----- 1.491 0.939 -1.223 0.149 RESID 175 (E): -0.871 ----- ----- 1.303 -1.494 0.537 RESID 176 (Q): ----- ----- 1.608 1.184 0.719 ----- RESID 177 (A): -2.461 ----- 1.747 1.368 -2.574 0.130 RESID 178 (S): -0.352 ----- -1.335 0.251 -0.758 -0.109 RESID 179 (Q): -1.231 ----- ----- -2.233 0.046 -0.447 RESID 182 (K): ----- ----- -1.847 ----- ----- ----- RESID 183 (N): 0.427 ----- -1.859 -3.218 -0.195 -0.005 RESID 184 (A): 1.312 ----- -0.858 -1.578 -0.325 0.435 RESID 185 (A): 1.043 ----- -0.394 -2.410 -0.923 0.311 RESID 186 (T): 1.448 ----- -0.807 -2.230 -0.416 0.060 RESID 187 (E): 2.237 ----- 0.406 0.425 -1.508 0.269 RESID 188 (T): 0.089 ----- 0.803 1.098 -1.941 -0.410 RESID 189 (L): -0.984 ----- -1.614 -1.136 -0.133 -0.229 RESID 190 (L): -0.860 ----- 2.374 -0.763 -0.558 -0.158 RESID 191 (V): 1.677 ----- -1.290 -0.318 -0.771 -0.078 RESID 192 (Q): -2.252 ----- 0.556 -0.650 -0.937 -0.600 RESID 193 (N): 0.662 ----- 0.922 -0.563 -1.576 -0.622 RESID 194 (A): 2.259 ----- -0.416 -0.691 -1.747 -0.305 RESID 195 (N): 1.927 ----- -2.315 -0.745 -2.429 0.744 RESID 196 (P): ----- ----- 0.827 0.056 -0.585 ----- RESID 197 (D): -0.929 ----- 0.491 0.306 -0.044 -0.991 RESID 198 (C): -2.936 ----- 0.466 1.385 -1.233 -0.649 RESID 199 (K): 1.209 ----- -0.333 0.904 -0.938 0.858 RESID 200 (T): 0.664 ----- -0.130 0.452 -0.109 -0.190 RESID 201 (I): 0.996 ----- 0.117 -0.005 -0.587 -0.342 RESID 202 (L): -1.283 ----- 1.692 -0.628 -0.449 -0.084 RESID 203 (K): 0.906 ----- 1.229 0.375 -1.864 -0.051 RESID 204 (A): -0.748 ----- 1.229 1.208 -1.845 -0.316 RESID 205 (L): -2.366 ----- 0.868 1.109 -1.692 0.130 RESID 206 (G): -2.997 ----- -3.038 -0.563 ----- -0.981 RESID 207 (P): ----- ----- 0.500 -0.901 -1.156 ----- RESID 208 (G): 2.999 ----- 0.979 0.469 ----- 0.371 RESID 209 (A): -1.754 ----- 0.298 -0.346 -0.878 -0.737 RESID 210 (T): -0.120 ----- -0.026 -1.016 0.302 0.783 RESID 211 (L): -1.832 ----- 0.592 -0.749 -1.640 0.092 RESID 212 (E): -0.813 ----- 0.836 0.065 -1.144 -0.343 RESID 213 (E): 1.629 ----- 1.006 -0.274 -0.905 0.097 RESID 214 (M): 1.284 ----- -0.905 0.028 -0.481 0.007 RESID 215 (M): -2.014 ----- 1.599 0.203 -0.251 0.257 RESID 216 (T): 1.978 ----- -0.328 -0.538 -0.368 0.255 RESID 217 (A): -1.252 ----- 1.105 -0.082 -0.453 -0.214 RESID 218 (C): -4.976 ----- 1.644 1.517 -0.646 -0.358 RESID 219 (Q): 1.083 ----- 0.209 0.581 -1.253 0.045 RESID 220 (G): -3.811 ----- 0.534 -0.502 ----- -0.143 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 196 Average Difference: 0.062 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 206 Average Difference: -0.065 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 214 Average Difference: 0.300 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 196 Average Difference: 0.897 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 196 Average Difference: 0.011 +/- 0.428 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.986 4.805 RESID 2 (I): C 175.063 175.063 174.657 0.406 RESID 2 (I): CA 60.065 60.065 59.732 0.333 RESID 2 (I): CB 36.867 36.867 41.208 -4.341 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.753 -0.399 RESID 3 (V): C 173.617 173.617 173.910 -0.293 RESID 3 (V): CA 58.823 58.823 60.650 -1.827 RESID 3 (V): CB 34.329 34.329 36.493 -2.164 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.786 0.695 RESID 4 (Q): C 176.888 176.888 175.862 1.026 RESID 4 (Q): CA 54.550 54.550 54.416 0.134 RESID 4 (Q): CB 29.830 29.830 30.634 -0.804 RESID 4 (Q): H 8.296 8.296 8.553 -0.257 RESID 5 (N): N 124.947 124.947 123.952 0.995 RESID 5 (N): C 177.119 177.119 177.102 0.017 RESID 5 (N): CA 50.735 50.735 54.170 -3.436 RESID 5 (N): CB 38.044 38.044 38.980 -0.936 RESID 5 (N): H 8.826 8.826 8.788 0.038 RESID 6 (L): N 119.183 119.183 122.053 -2.870 RESID 6 (L): C 178.117 178.117 176.751 1.366 RESID 6 (L): CA 56.988 56.988 57.231 -0.243 RESID 6 (L): CB 40.486 40.486 41.917 -1.431 RESID 6 (L): H 8.105 8.105 8.573 -0.468 RESID 7 (Q): N 116.388 116.388 117.976 -1.588 RESID 7 (Q): C 176.227 176.227 176.310 -0.083 RESID 7 (Q): CA 55.791 55.791 55.534 0.257 RESID 7 (Q): CB 27.704 27.704 28.188 -0.484 RESID 7 (Q): H 7.501 7.501 7.955 -0.454 RESID 8 (G): N 108.183 108.183 107.530 0.653 RESID 8 (G): C 174.173 174.173 173.934 0.239 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.560 0.466 RESID 9 (Q): N 120.487 120.487 119.453 1.034 RESID 9 (Q): C 175.131 175.131 175.462 -0.331 RESID 9 (Q): CA 53.886 53.886 55.086 -1.200 RESID 9 (Q): CB 28.735 28.735 29.408 -0.673 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.739 -1.529 RESID 10 (M): C 175.932 175.932 175.988 -0.056 RESID 10 (M): CA 53.785 53.785 54.448 -0.663 RESID 10 (M): CB 30.347 30.347 31.044 -0.698 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.050 -3.634 RESID 11 (V): C 174.205 174.205 174.253 -0.048 RESID 11 (V): CA 59.235 59.235 58.950 0.285 RESID 11 (V): CB 34.596 34.596 36.230 -1.633 RESID 11 (V): H 9.040 9.040 8.992 0.048 RESID 12 (H): N 121.909 121.909 123.194 -1.285 RESID 12 (H): CA 56.870 56.870 56.106 0.763 RESID 12 (H): CB 31.668 31.668 30.743 0.925 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.976 -0.894 RESID 13 (Q): C 173.720 173.720 173.724 -0.004 RESID 13 (Q): CA 53.626 53.626 54.065 -0.439 RESID 13 (Q): CB 31.475 31.475 30.872 0.603 RESID 13 (Q): H 7.896 7.896 7.734 0.162 RESID 14 (A): N 125.781 125.781 128.713 -2.932 RESID 14 (A): C 178.131 178.131 178.008 0.123 RESID 14 (A): CA 51.739 51.739 52.278 -0.539 RESID 14 (A): CB 18.009 18.009 19.590 -1.581 RESID 14 (A): H 8.247 8.247 8.343 -0.096 RESID 15 (I): N 121.877 121.877 122.221 -0.344 RESID 15 (I): C 174.650 174.650 176.509 -1.859 RESID 15 (I): CA 61.603 61.603 61.844 -0.241 RESID 15 (I): CB 37.613 37.613 38.285 -0.672 RESID 15 (I): H 8.202 8.202 8.467 -0.265 RESID 16 (S): N 123.697 123.697 122.491 1.206 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.708 -0.872 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.406 -0.022 RESID 17 (P): C 178.827 178.827 178.209 0.618 RESID 17 (P): CA 64.869 64.869 65.251 -0.382 RESID 17 (P): CB 31.142 31.142 31.853 -0.711 RESID 18 (R): N 116.504 116.504 116.523 -0.019 RESID 18 (R): C 179.351 179.351 178.676 0.675 RESID 18 (R): CA 58.833 58.833 58.963 -0.130 RESID 18 (R): CB 28.926 28.926 29.503 -0.577 RESID 18 (R): H 7.897 7.897 7.644 0.253 RESID 19 (T): N 119.908 119.908 118.794 1.114 RESID 19 (T): C 175.817 175.817 176.570 -0.753 RESID 19 (T): CA 65.762 65.762 66.886 -1.124 RESID 19 (T): CB 67.762 67.762 68.478 -0.716 RESID 19 (T): H 7.618 7.618 7.389 0.229 RESID 20 (L): N 121.346 121.346 121.302 0.044 RESID 20 (L): C 178.591 178.591 178.874 -0.283 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.610 -1.279 RESID 21 (N): C 177.526 177.526 177.639 -0.113 RESID 21 (N): CA 55.679 55.679 56.591 -0.912 RESID 21 (N): CB 37.657 37.657 38.206 -0.549 RESID 21 (N): H 8.517 8.517 8.339 0.178 RESID 22 (A): N 122.526 122.526 123.748 -1.222 RESID 22 (A): CA 54.428 54.428 55.118 -0.690 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.047 -0.345 RESID 23 (W): C 175.906 175.906 178.117 -2.211 RESID 23 (W): CA 58.122 58.122 60.220 -2.098 RESID 23 (W): CB 29.341 29.341 29.883 -0.541 RESID 24 (V): N 118.480 118.480 118.439 0.041 RESID 24 (V): C 178.306 178.306 177.895 0.411 RESID 24 (V): CA 66.097 66.097 66.094 0.004 RESID 24 (V): CB 30.675 30.675 31.231 -0.556 RESID 24 (V): H 8.221 8.221 8.140 0.081 RESID 25 (K): N 118.035 118.035 121.496 -3.461 RESID 25 (K): C 178.704 178.704 178.666 0.038 RESID 25 (K): CA 58.386 58.386 59.426 -1.040 RESID 25 (K): CB 30.792 30.792 32.332 -1.540 RESID 25 (K): H 7.698 7.698 7.526 0.172 RESID 26 (V): C 177.469 177.469 177.829 -0.360 RESID 26 (V): CA 65.601 65.601 66.800 -1.199 RESID 27 (V): N 120.533 120.533 118.900 1.633 RESID 27 (V): C 179.017 179.017 177.793 1.224 RESID 27 (V): CA 65.302 65.302 66.163 -0.861 RESID 27 (V): CB 29.846 29.846 30.778 -0.932 RESID 27 (V): H 7.246 7.246 7.402 -0.156 RESID 28 (E): N 119.999 119.999 119.006 0.993 RESID 28 (E): C 178.548 178.548 179.203 -0.655 RESID 28 (E): CA 58.829 58.829 59.350 -0.521 RESID 28 (E): CB 28.996 28.996 29.553 -0.557 RESID 28 (E): H 8.163 8.163 7.577 0.586 RESID 29 (E): N 116.358 116.358 118.535 -2.177 RESID 29 (E): C 178.425 178.425 178.817 -0.392 RESID 29 (E): CA 58.042 58.042 58.132 -0.090 RESID 29 (E): CB 29.953 29.953 30.312 -0.359 RESID 29 (E): H 8.002 8.002 8.048 -0.046 RESID 30 (K): N 115.943 115.943 120.081 -4.138 RESID 30 (K): C 176.723 176.723 175.782 0.941 RESID 30 (K): CA 54.979 54.979 54.104 0.875 RESID 30 (K): CB 31.428 31.428 29.912 1.516 RESID 30 (K): H 8.310 8.310 8.332 -0.022 RESID 31 (A): N 123.665 123.665 123.638 0.027 RESID 31 (A): C 174.015 174.015 177.161 -3.146 RESID 31 (A): CA 52.642 52.642 54.764 -2.122 RESID 31 (A): CB 16.588 16.588 18.445 -1.857 RESID 31 (A): H 7.781 7.781 7.410 0.371 RESID 32 (F): N 113.862 113.862 113.958 -0.096 RESID 32 (F): C 174.661 174.661 174.265 0.396 RESID 32 (F): CA 57.609 57.609 54.824 2.785 RESID 32 (F): CB 36.578 36.578 38.165 -1.587 RESID 32 (F): H 7.179 7.179 7.495 -0.316 RESID 33 (S): N 114.864 114.864 120.073 -5.209 RESID 33 (S): C 173.330 173.330 174.509 -1.179 RESID 33 (S): CA 56.575 56.575 56.929 -0.354 RESID 33 (S): CB 62.710 62.710 62.490 0.220 RESID 33 (S): H 7.105 7.105 7.479 -0.374 RESID 34 (P): C 178.587 178.587 178.401 0.186 RESID 34 (P): CA 65.758 65.758 65.432 0.326 RESID 34 (P): CB 30.853 30.853 31.871 -1.018 RESID 35 (E): N 116.240 116.240 115.747 0.493 RESID 35 (E): C 177.344 177.344 178.521 -1.177 RESID 35 (E): CA 58.325 58.325 58.983 -0.658 RESID 35 (E): CB 28.896 28.896 28.607 0.289 RESID 35 (E): H 8.506 8.506 8.777 -0.271 RESID 36 (V): N 117.206 117.206 119.751 -2.545 RESID 36 (V): C 176.812 176.812 177.979 -1.167 RESID 36 (V): CA 64.643 64.643 66.171 -1.528 RESID 36 (V): CB 30.708 30.708 31.261 -0.553 RESID 36 (V): H 8.179 8.179 8.027 0.152 RESID 37 (I): N 119.576 119.576 120.521 -0.945 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.272 0.022 RESID 37 (I): CB 34.031 34.031 35.459 -1.429 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.864 1.344 RESID 38 (P): CA 64.991 64.991 66.039 -1.048 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.413 116.413 117.184 -0.771 RESID 39 (M): C 177.328 177.328 178.426 -1.098 RESID 39 (M): CA 57.774 57.774 57.734 0.040 RESID 39 (M): CB 31.107 31.107 31.836 -0.729 RESID 39 (M): H 7.024 7.024 7.616 -0.592 RESID 40 (F): N 120.989 120.989 121.113 -0.124 RESID 40 (F): C 178.739 178.739 177.283 1.456 RESID 40 (F): CA 61.458 61.458 61.688 -0.230 RESID 40 (F): CB 37.571 37.571 38.824 -1.253 RESID 40 (F): H 8.736 8.736 8.881 -0.145 RESID 41 (S): N 114.834 114.834 114.609 0.225 RESID 41 (S): C 175.784 175.784 175.436 0.348 RESID 41 (S): CA 61.979 61.979 60.845 1.134 RESID 41 (S): H 8.329 8.329 8.010 0.319 RESID 42 (A): N 122.458 122.458 122.756 -0.298 RESID 42 (A): C 180.324 180.324 180.208 0.116 RESID 42 (A): CA 54.372 54.372 54.657 -0.285 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.447 0.221 RESID 44 (S): C 174.789 174.789 174.239 0.550 RESID 44 (S): CA 57.032 57.032 57.082 -0.050 RESID 44 (S): CB 62.801 62.801 63.082 -0.281 RESID 44 (S): H 7.079 7.079 7.278 -0.199 RESID 45 (E): N 125.622 125.622 123.670 1.952 RESID 45 (E): C 178.227 178.227 177.666 0.561 RESID 45 (E): CA 57.752 57.752 57.545 0.207 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.190 -0.175 RESID 46 (G): N 115.828 115.828 112.290 3.538 RESID 46 (G): C 174.318 174.318 173.759 0.559 RESID 46 (G): CA 45.438 45.438 45.261 0.177 RESID 46 (G): H 9.212 9.212 8.574 0.638 RESID 47 (A): N 120.284 120.284 124.906 -4.622 RESID 47 (A): C 178.457 178.457 177.254 1.203 RESID 47 (A): CA 52.699 52.699 52.038 0.661 RESID 47 (A): CB 19.291 19.291 19.457 -0.166 RESID 47 (A): H 7.416 7.416 7.505 -0.089 RESID 48 (T): N 109.449 109.449 116.107 -6.658 RESID 48 (T): C 174.625 174.625 174.729 -0.104 RESID 48 (T): CA 59.499 59.499 60.194 -0.695 RESID 48 (T): CB 68.913 68.913 68.372 0.541 RESID 48 (T): H 8.718 8.718 8.087 0.631 RESID 49 (P): C 176.943 176.943 178.489 -1.546 RESID 49 (P): CA 66.751 66.751 66.335 0.416 RESID 49 (P): CB 29.736 29.736 31.663 -1.927 RESID 50 (Q): N 116.424 116.424 117.276 -0.852 RESID 50 (Q): C 178.919 178.919 177.995 0.924 RESID 50 (Q): CA 59.693 59.693 59.010 0.683 RESID 50 (Q): CB 28.084 28.084 28.004 0.080 RESID 50 (Q): H 8.342 8.342 8.252 0.090 RESID 51 (D): N 120.826 120.826 120.766 0.060 RESID 51 (D): C 178.224 178.224 179.033 -0.809 RESID 51 (D): CA 57.228 57.228 57.338 -0.110 RESID 51 (D): CB 40.617 40.617 40.473 0.144 RESID 51 (D): H 7.919 7.919 7.724 0.195 RESID 52 (L): N 120.317 120.317 119.878 0.439 RESID 52 (L): C 178.982 178.982 179.031 -0.049 RESID 52 (L): CA 57.690 57.690 58.042 -0.352 RESID 52 (L): CB 39.442 39.442 41.726 -2.284 RESID 52 (L): H 8.039 8.039 8.313 -0.274 RESID 53 (N): N 118.163 118.163 117.441 0.722 RESID 53 (N): C 178.149 178.149 177.623 0.526 RESID 53 (N): CA 56.040 56.040 56.152 -0.112 RESID 53 (N): CB 36.716 36.716 38.468 -1.752 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.027 2.156 RESID 54 (T): C 177.093 177.093 176.847 0.246 RESID 54 (T): CA 66.747 66.747 66.846 -0.099 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 7.998 0.364 RESID 55 (M): N 120.374 120.374 120.284 0.090 RESID 55 (M): C 179.477 179.477 179.385 0.092 RESID 55 (M): CA 59.922 59.922 59.542 0.380 RESID 55 (M): CB 32.091 32.091 32.522 -0.431 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.979 0.055 RESID 56 (L): C 178.977 178.977 179.094 -0.117 RESID 56 (L): CA 57.690 57.690 58.171 -0.481 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.525 8.525 8.052 0.473 RESID 57 (N): N 116.447 116.447 117.460 -1.013 RESID 57 (N): C 177.102 177.102 177.354 -0.252 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.659 -1.169 RESID 57 (N): H 8.375 8.375 8.558 -0.183 RESID 58 (T): N 111.724 111.724 114.996 -3.272 RESID 58 (T): C 174.958 174.958 175.939 -0.981 RESID 58 (T): CA 63.653 63.653 65.285 -1.632 RESID 58 (T): CB 68.986 68.986 69.144 -0.158 RESID 58 (T): H 7.483 7.483 7.832 -0.349 RESID 59 (V): N 120.153 120.153 115.102 5.051 RESID 59 (V): C 175.994 175.994 177.004 -1.010 RESID 59 (V): CA 62.564 62.564 60.527 2.037 RESID 59 (V): CB 30.523 30.523 31.811 -1.288 RESID 59 (V): H 7.307 7.307 7.518 -0.211 RESID 60 (G): N 113.309 113.309 110.667 2.642 RESID 60 (G): C 174.472 174.472 175.313 -0.841 RESID 60 (G): CA 44.892 44.892 47.261 -2.369 RESID 60 (G): H 8.197 8.197 7.564 0.633 RESID 61 (G): N 108.981 108.981 108.474 0.507 RESID 61 (G): C 173.931 173.931 175.380 -1.449 RESID 61 (G): CA 44.938 44.938 46.013 -1.075 RESID 61 (G): H 8.205 8.205 8.393 -0.188 RESID 62 (H): N 119.423 119.423 122.198 -2.775 RESID 62 (H): CA 55.375 55.375 56.008 -0.633 RESID 62 (H): CB 28.338 28.338 27.744 0.594 RESID 62 (H): H 8.249 8.249 7.796 0.453 RESID 63 (Q): N 120.112 120.112 124.936 -4.824 RESID 63 (Q): C 178.619 178.619 177.496 1.123 RESID 63 (Q): CA 60.016 60.016 59.744 0.272 RESID 63 (Q): CB 27.470 27.470 28.960 -1.490 RESID 63 (Q): H 8.312 8.312 7.945 0.367 RESID 64 (A): N 122.070 122.070 121.721 0.349 RESID 64 (A): C 180.645 180.645 179.178 1.467 RESID 64 (A): CA 54.363 54.363 54.970 -0.607 RESID 64 (A): CB 16.830 16.830 18.015 -1.185 RESID 64 (A): H 8.646 8.646 8.392 0.254 RESID 65 (A): N 122.101 122.101 121.786 0.315 RESID 65 (A): C 179.165 179.165 179.233 -0.068 RESID 65 (A): CA 54.323 54.323 54.919 -0.596 RESID 65 (A): CB 17.403 17.403 18.414 -1.011 RESID 65 (A): H 7.938 7.938 8.237 -0.299 RESID 66 (M): N 115.922 115.922 118.938 -3.016 RESID 66 (M): C 179.437 179.437 178.046 1.391 RESID 66 (M): CA 56.210 56.210 59.001 -2.791 RESID 66 (M): CB 29.680 29.680 32.577 -2.897 RESID 66 (M): H 8.328 8.328 8.476 -0.148 RESID 67 (Q): N 120.598 120.598 119.332 1.266 RESID 67 (Q): C 178.374 178.374 178.197 0.177 RESID 67 (Q): CA 58.420 58.420 59.189 -0.769 RESID 67 (Q): CB 26.882 26.882 28.805 -1.923 RESID 67 (Q): H 8.174 8.174 8.228 -0.054 RESID 68 (M): N 119.693 119.693 118.697 0.996 RESID 68 (M): C 179.669 179.669 178.915 0.754 RESID 68 (M): CA 58.406 58.406 57.703 0.703 RESID 68 (M): CB 31.717 31.717 31.874 -0.157 RESID 68 (M): H 7.557 7.557 7.724 -0.167 RESID 69 (L): N 123.248 123.248 120.021 3.227 RESID 69 (L): C 178.454 178.454 178.921 -0.467 RESID 69 (L): CA 58.521 58.521 58.007 0.514 RESID 69 (L): CB 40.712 40.712 41.138 -0.426 RESID 69 (L): H 8.287 8.287 8.465 -0.178 RESID 70 (K): N 119.528 119.528 120.196 -0.668 RESID 70 (K): C 178.891 178.891 178.735 0.156 RESID 70 (K): CA 59.369 59.369 60.216 -0.847 RESID 70 (K): CB 30.800 30.800 32.256 -1.456 RESID 70 (K): H 8.306 8.306 8.348 -0.042 RESID 71 (E): N 119.059 119.059 117.748 1.311 RESID 71 (E): C 179.464 179.464 179.346 0.118 RESID 71 (E): CA 59.103 59.103 59.148 -0.045 RESID 71 (E): CB 28.395 28.395 29.183 -0.788 RESID 71 (E): H 8.163 8.163 7.926 0.237 RESID 72 (T): N 117.976 117.976 117.611 0.365 RESID 72 (T): C 175.916 175.916 176.439 -0.523 RESID 72 (T): CA 66.907 66.907 67.296 -0.389 RESID 72 (T): CB 68.163 68.163 68.732 -0.569 RESID 72 (T): H 7.794 7.794 7.714 0.080 RESID 73 (I): N 122.293 122.293 121.395 0.898 RESID 73 (I): C 176.844 176.844 177.595 -0.751 RESID 73 (I): CA 65.347 65.347 66.059 -0.712 RESID 73 (I): CB 37.020 37.020 37.896 -0.876 RESID 73 (I): H 8.260 8.260 8.507 -0.247 RESID 74 (N): N 116.956 116.956 117.623 -0.667 RESID 74 (N): C 178.642 178.642 177.419 1.223 RESID 74 (N): CA 55.588 55.588 56.537 -0.949 RESID 74 (N): CB 37.023 37.023 38.341 -1.318 RESID 74 (N): H 8.165 8.165 8.520 -0.355 RESID 75 (E): N 122.128 122.128 120.286 1.842 RESID 75 (E): C 179.549 179.549 178.599 0.950 RESID 75 (E): CA 58.896 58.896 59.316 -0.420 RESID 75 (E): CB 28.408 28.408 29.415 -1.007 RESID 75 (E): H 7.915 7.915 7.857 0.058 RESID 76 (E): N 120.857 120.857 118.744 2.113 RESID 76 (E): C 179.419 179.419 178.447 0.972 RESID 76 (E): CA 57.647 57.647 58.333 -0.686 RESID 76 (E): CB 26.078 26.078 28.381 -2.303 RESID 76 (E): H 8.090 8.090 8.090 -0.000 RESID 77 (A): N 124.318 124.318 121.289 3.029 RESID 77 (A): C 178.886 178.886 179.574 -0.688 RESID 77 (A): CA 54.437 54.437 54.870 -0.433 RESID 77 (A): CB 16.640 16.640 17.979 -1.339 RESID 77 (A): H 8.246 8.246 7.938 0.308 RESID 78 (A): N 119.667 119.667 120.157 -0.490 RESID 78 (A): C 181.374 181.374 180.231 1.143 RESID 78 (A): CA 54.261 54.261 54.659 -0.398 RESID 78 (A): CB 16.777 16.777 18.258 -1.481 RESID 78 (A): H 7.439 7.439 7.674 -0.235 RESID 79 (E): N 121.472 121.472 119.435 2.037 RESID 79 (E): C 178.435 178.435 178.333 0.102 RESID 79 (E): CA 58.099 58.099 58.913 -0.815 RESID 79 (E): CB 28.086 28.086 29.309 -1.223 RESID 79 (E): H 7.696 7.696 7.724 -0.028 RESID 80 (W): N 121.572 121.572 122.949 -1.377 RESID 80 (W): C 179.617 179.617 177.967 1.650 RESID 80 (W): CA 61.361 61.361 60.700 0.661 RESID 80 (W): CB 28.839 28.839 29.710 -0.871 RESID 80 (W): H 8.413 8.413 8.855 -0.442 RESID 81 (D): N 120.002 120.002 118.719 1.283 RESID 81 (D): C 178.558 178.558 178.376 0.182 RESID 81 (D): CA 57.136 57.136 56.887 0.249 RESID 81 (D): CB 38.951 38.951 40.377 -1.426 RESID 81 (D): H 8.161 8.161 8.170 -0.009 RESID 82 (R): N 121.010 121.010 118.675 2.335 RESID 82 (R): C 178.218 178.218 178.671 -0.453 RESID 82 (R): CA 58.773 58.773 58.246 0.527 RESID 82 (R): CB 29.605 29.605 30.026 -0.421 RESID 82 (R): H 7.766 7.766 7.395 0.371 RESID 83 (L): N 117.107 117.107 117.662 -0.555 RESID 83 (L): C 176.303 176.303 176.764 -0.461 RESID 83 (L): CA 54.728 54.728 56.468 -1.740 RESID 83 (L): CB 41.570 41.570 42.348 -0.778 RESID 83 (L): H 7.525 7.525 7.701 -0.176 RESID 84 (H): N 117.358 117.358 115.686 1.672 RESID 84 (H): CA 52.667 52.667 52.736 -0.069 RESID 84 (H): CB 26.492 26.492 28.785 -2.293 RESID 84 (H): H 7.603 7.603 7.724 -0.121 RESID 85 (P): C 177.121 177.121 176.680 0.441 RESID 85 (P): CA 62.693 62.693 62.459 0.234 RESID 85 (P): CB 30.970 30.970 32.248 -1.278 RESID 86 (V): N 121.059 121.059 120.017 1.042 RESID 86 (V): C 176.303 176.303 175.364 0.939 RESID 86 (V): CA 61.702 61.702 62.606 -0.904 RESID 86 (V): CB 31.957 31.957 32.207 -0.250 RESID 86 (V): H 8.126 8.126 8.248 -0.122 RESID 87 (H): N 125.415 125.415 125.488 -0.073 RESID 87 (H): CA 55.425 55.425 55.484 -0.059 RESID 87 (H): CB 29.192 29.192 30.817 -1.625 RESID 87 (H): H 8.746 8.746 8.429 0.317 RESID 88 (A): N 127.648 127.648 128.299 -0.651 RESID 88 (A): C 177.480 177.480 177.889 -0.409 RESID 88 (A): CA 51.855 51.855 52.544 -0.689 RESID 88 (A): CB 18.400 18.400 19.481 -1.081 RESID 88 (A): H 8.377 8.377 8.450 -0.073 RESID 89 (G): N 109.302 109.302 109.099 0.203 RESID 89 (G): C 171.236 171.236 172.938 -1.702 RESID 89 (G): CA 43.948 43.948 44.067 -0.119 RESID 89 (G): H 7.929 7.929 8.217 -0.288 RESID 90 (P): C 176.953 176.953 176.267 0.686 RESID 90 (P): CA 62.511 62.511 62.496 0.015 RESID 90 (P): CB 31.228 31.228 32.458 -1.230 RESID 91 (I): N 122.181 122.181 122.079 0.102 RESID 91 (I): C 175.776 175.776 176.127 -0.351 RESID 91 (I): CA 59.711 59.711 59.758 -0.047 RESID 91 (I): CB 37.679 37.679 37.866 -0.187 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.601 0.145 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.922 -0.868 RESID 92 (A): CB 17.059 17.059 18.502 -1.443 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.455 -0.875 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.693 8.582 RESID 94 (G): C 174.269 174.269 173.942 0.327 RESID 94 (G): CA 44.895 44.895 44.938 -0.043 RESID 94 (G): H 8.610 8.610 8.131 0.479 RESID 95 (Q): N 120.052 120.052 118.552 1.500 RESID 95 (Q): C 175.195 175.195 175.138 0.057 RESID 95 (Q): CA 54.175 54.175 54.365 -0.190 RESID 95 (Q): CB 28.925 28.925 31.480 -2.555 RESID 95 (Q): H 7.785 7.785 7.885 -0.100 RESID 96 (M): N 121.572 121.572 120.254 1.318 RESID 96 (M): C 176.072 176.072 175.441 0.631 RESID 96 (M): CA 54.297 54.297 54.262 0.035 RESID 96 (M): CB 33.491 33.491 35.143 -1.652 RESID 96 (M): H 8.414 8.414 8.401 0.013 RESID 97 (R): N 123.907 123.907 126.818 -2.911 RESID 97 (R): C 174.875 174.875 175.838 -0.963 RESID 97 (R): CA 54.851 54.851 56.551 -1.700 RESID 97 (R): CB 29.102 29.102 31.460 -2.358 RESID 97 (R): H 8.664 8.664 8.581 0.083 RESID 98 (E): N 123.482 123.482 125.056 -1.574 RESID 98 (E): C 174.698 174.698 175.167 -0.469 RESID 98 (E): CA 53.830 53.830 54.865 -1.035 RESID 98 (E): CB 28.870 28.870 29.753 -0.883 RESID 98 (E): H 8.642 8.642 8.732 -0.090 RESID 99 (P): C 177.311 177.311 176.477 0.834 RESID 99 (P): CA 62.255 62.255 62.044 0.211 RESID 100 (R): N 122.208 122.208 120.523 1.685 RESID 100 (R): C 178.541 178.541 178.558 -0.017 RESID 100 (R): CA 52.801 52.801 55.207 -2.406 RESID 100 (R): CB 29.642 29.642 31.811 -2.170 RESID 100 (R): H 9.697 9.697 8.565 1.132 RESID 101 (G): N 117.170 117.170 109.237 7.933 RESID 101 (G): C 176.082 176.082 176.099 -0.017 RESID 101 (G): CA 48.020 48.020 47.406 0.614 RESID 101 (G): H 11.573 11.573 9.220 2.353 RESID 102 (S): N 115.094 115.094 115.567 -0.473 RESID 102 (S): C 176.937 176.937 175.823 1.114 RESID 102 (S): CA 60.434 60.434 61.145 -0.711 RESID 102 (S): CB 61.273 61.273 62.278 -1.005 RESID 102 (S): H 9.196 9.196 8.422 0.774 RESID 103 (D): N 123.328 123.328 123.796 -0.468 RESID 103 (D): C 179.792 179.792 178.080 1.712 RESID 103 (D): CA 56.436 56.436 57.048 -0.612 RESID 103 (D): CB 40.620 40.620 40.393 0.227 RESID 103 (D): H 7.310 7.310 7.358 -0.048 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.527 -3.807 RESID 104 (I): CA 65.307 65.307 64.020 1.287 RESID 104 (I): CB 35.733 35.733 37.457 -1.724 RESID 104 (I): H 7.372 7.372 7.467 -0.095 RESID 105 (A): N 112.554 112.554 118.254 -5.700 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.638 -1.538 RESID 105 (A): CB 17.583 17.583 19.133 -1.550 RESID 105 (A): H 6.904 6.904 7.560 -0.656 RESID 106 (G): N 102.538 102.538 106.869 -4.331 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.742 -0.816 RESID 106 (G): H 6.898 6.898 7.270 -0.372 RESID 107 (T): N 113.544 113.544 114.895 -1.351 RESID 107 (T): C 177.016 177.016 175.789 1.227 RESID 107 (T): CA 63.516 63.516 64.993 -1.477 RESID 107 (T): CB 68.163 68.163 68.908 -0.745 RESID 107 (T): H 8.163 8.163 7.929 0.234 RESID 108 (T): N 106.573 106.573 111.981 -5.408 RESID 108 (T): C 173.268 173.268 173.973 -0.705 RESID 108 (T): CA 60.605 60.605 61.745 -1.140 RESID 108 (T): CB 68.841 68.841 69.751 -0.910 RESID 108 (T): H 7.075 7.075 7.594 -0.519 RESID 109 (S): N 112.536 112.536 116.141 -3.605 RESID 109 (S): C 174.094 174.094 173.181 0.913 RESID 109 (S): CA 53.701 53.701 57.290 -3.589 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.919 -0.859 RESID 110 (T): N 113.004 113.004 116.826 -3.822 RESID 110 (T): C 175.876 175.876 175.447 0.429 RESID 110 (T): CA 59.162 59.162 61.641 -2.479 RESID 110 (T): CB 70.769 70.769 70.222 0.547 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.728 -2.761 RESID 111 (L): C 178.174 178.174 178.225 -0.051 RESID 111 (L): CA 56.860 56.860 58.120 -1.260 RESID 111 (L): CB 39.984 39.984 41.517 -1.534 RESID 111 (L): H 8.741 8.741 8.601 0.140 RESID 112 (Q): N 116.024 116.024 117.822 -1.798 RESID 112 (Q): C 179.694 179.694 177.915 1.779 RESID 112 (Q): CA 59.104 59.104 59.691 -0.586 RESID 112 (Q): CB 26.831 26.831 27.737 -0.906 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.623 2.518 RESID 113 (E): C 177.759 177.759 179.050 -1.291 RESID 113 (E): CA 58.358 58.358 59.336 -0.978 RESID 113 (E): CB 28.283 28.283 28.657 -0.374 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.587 -1.389 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.372 0.211 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.199 -0.266 RESID 115 (I): N 118.448 118.448 120.044 -1.596 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.963 0.192 RESID 115 (I): CB 37.279 37.279 37.739 -0.459 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.984 3.318 RESID 116 (G): C 176.050 176.050 176.775 -0.725 RESID 116 (G): CA 46.771 46.771 46.914 -0.144 RESID 116 (G): H 8.091 8.091 8.215 -0.124 RESID 117 (W): N 121.876 121.876 123.459 -1.583 RESID 117 (W): C 178.942 178.942 178.246 0.696 RESID 117 (W): CA 61.621 61.621 59.693 1.928 RESID 117 (W): CB 26.857 26.857 29.304 -2.447 RESID 117 (W): H 8.199 8.199 8.042 0.157 RESID 118 (M): N 116.528 116.528 117.673 -1.145 RESID 118 (M): C 177.384 177.384 177.271 0.113 RESID 118 (M): CA 59.275 59.275 58.839 0.436 RESID 118 (M): CB 33.959 33.959 33.057 0.902 RESID 118 (M): H 8.442 8.442 8.351 0.091 RESID 119 (T): N 105.036 105.036 109.349 -4.313 RESID 119 (T): C 173.698 173.698 174.462 -0.764 RESID 119 (T): CA 60.667 60.667 61.498 -0.831 RESID 119 (T): CB 69.513 69.513 69.633 -0.120 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.733 0.095 RESID 120 (H): CA 56.865 56.865 57.162 -0.297 RESID 120 (H): CB 28.064 28.064 31.156 -3.092 RESID 120 (H): H 7.160 7.160 7.758 -0.598 RESID 121 (N): N 119.862 119.862 120.545 -0.683 RESID 121 (N): C 172.676 172.676 173.946 -1.270 RESID 121 (N): CA 48.832 48.832 51.228 -2.396 RESID 121 (N): CB 39.097 39.097 38.425 0.672 RESID 121 (N): H 7.310 7.310 7.729 -0.419 RESID 123 (P): C 177.534 177.534 176.298 1.236 RESID 123 (P): CA 63.741 63.741 63.258 0.483 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.356 0.569 RESID 124 (I): C 176.283 176.283 174.706 1.577 RESID 124 (I): CA 58.730 58.730 58.058 0.672 RESID 124 (I): CB 37.233 37.233 38.398 -1.165 RESID 124 (I): H 8.174 8.174 8.556 -0.382 RESID 125 (P): C 176.868 176.868 176.955 -0.087 RESID 125 (P): CA 62.385 62.385 62.004 0.381 RESID 125 (P): CB 27.782 27.782 30.039 -2.257 RESID 126 (V): N 116.272 116.272 119.083 -2.811 RESID 126 (V): C 176.584 176.584 177.219 -0.635 RESID 126 (V): CA 65.369 65.369 65.548 -0.179 RESID 126 (V): CB 29.835 29.835 30.663 -0.828 RESID 126 (V): H 8.968 8.968 8.047 0.921 RESID 127 (G): N 106.453 106.453 108.282 -1.829 RESID 127 (G): C 174.703 174.703 175.622 -0.919 RESID 127 (G): CA 46.759 46.759 47.248 -0.489 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.050 -0.391 RESID 128 (E): C 179.564 179.564 178.782 0.782 RESID 128 (E): CA 57.803 57.803 58.962 -1.159 RESID 128 (E): CB 28.427 28.427 29.477 -1.050 RESID 128 (E): H 7.491 7.491 7.570 -0.079 RESID 129 (I): N 121.519 121.519 120.073 1.446 RESID 129 (I): C 176.160 176.160 177.308 -1.148 RESID 129 (I): CA 64.796 64.796 64.939 -0.143 RESID 129 (I): CB 37.048 37.048 37.545 -0.498 RESID 129 (I): H 7.994 7.994 7.930 0.064 RESID 130 (Y): N 117.160 117.160 119.458 -2.298 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.169 55.169 59.827 -4.658 RESID 130 (Y): CB 35.832 35.832 37.792 -1.960 RESID 130 (Y): H 7.161 7.161 7.628 -0.467 RESID 131 (K): N 116.788 116.788 119.499 -2.711 RESID 131 (K): C 177.725 177.725 178.569 -0.844 RESID 131 (K): CA 59.987 59.987 59.770 0.217 RESID 131 (K): CB 31.065 31.065 32.160 -1.095 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.642 -1.616 RESID 132 (R): C 179.174 179.174 178.745 0.429 RESID 132 (R): CA 59.443 59.443 59.569 -0.126 RESID 132 (R): CB 28.352 28.352 30.019 -1.667 RESID 132 (R): H 7.443 7.443 7.765 -0.322 RESID 133 (W): N 122.221 122.221 118.541 3.680 RESID 133 (W): C 178.412 178.412 178.935 -0.523 RESID 133 (W): CA 57.964 57.964 58.844 -0.880 RESID 133 (W): CB 28.473 28.473 28.584 -0.111 RESID 133 (W): H 7.838 7.838 7.534 0.304 RESID 134 (I): N 119.651 119.651 119.996 -0.345 RESID 134 (I): C 178.206 178.206 178.245 -0.039 RESID 134 (I): CA 64.967 64.967 65.767 -0.800 RESID 134 (I): CB 36.899 36.899 37.440 -0.541 RESID 134 (I): H 8.356 8.356 7.901 0.455 RESID 135 (I): N 121.563 121.563 120.000 1.563 RESID 135 (I): C 178.458 178.458 178.069 0.389 RESID 135 (I): CA 65.746 65.746 65.353 0.393 RESID 135 (I): CB 36.587 36.587 37.678 -1.091 RESID 135 (I): H 8.721 8.721 8.110 0.611 RESID 136 (L): N 122.910 122.910 120.897 2.013 RESID 136 (L): C 180.667 180.667 178.820 1.847 RESID 136 (L): CA 58.362 58.362 58.025 0.337 RESID 136 (L): CB 40.278 40.278 41.361 -1.083 RESID 136 (L): H 8.195 8.195 8.204 -0.009 RESID 137 (G): N 108.300 108.300 106.752 1.548 RESID 137 (G): C 175.559 175.559 176.112 -0.553 RESID 137 (G): CA 47.114 47.114 47.136 -0.022 RESID 137 (G): H 8.104 8.104 7.979 0.125 RESID 138 (L): N 123.101 123.101 122.534 0.567 RESID 138 (L): C 178.850 178.850 178.614 0.236 RESID 138 (L): CA 57.568 57.568 57.730 -0.162 RESID 138 (L): CB 40.986 40.986 41.575 -0.590 RESID 138 (L): H 9.333 9.333 8.312 1.021 RESID 139 (N): N 117.852 117.852 117.625 0.227 RESID 139 (N): C 177.742 177.742 177.313 0.429 RESID 139 (N): CA 56.533 56.533 56.491 0.042 RESID 139 (N): CB 38.540 38.540 38.327 0.213 RESID 139 (N): H 8.600 8.600 8.297 0.303 RESID 140 (K): N 119.693 119.693 120.497 -0.804 RESID 140 (K): C 178.941 178.941 178.988 -0.047 RESID 140 (K): CA 59.532 59.532 58.424 1.108 RESID 140 (K): CB 31.590 31.590 31.956 -0.366 RESID 140 (K): H 7.498 7.498 7.527 -0.029 RESID 141 (I): N 120.496 120.496 120.425 0.071 RESID 141 (I): C 178.242 178.242 177.422 0.820 RESID 141 (I): CA 64.715 64.715 65.492 -0.777 RESID 141 (I): CB 37.361 37.361 38.023 -0.662 RESID 141 (I): H 7.830 7.830 7.793 0.037 RESID 142 (V): N 118.907 118.907 120.953 -2.046 RESID 142 (V): C 178.837 178.837 177.537 1.300 RESID 142 (V): CA 65.073 65.073 65.900 -0.827 RESID 142 (V): CB 30.815 30.815 31.982 -1.167 RESID 142 (V): H 8.405 8.405 8.169 0.236 RESID 143 (R): N 118.053 118.053 116.724 1.329 RESID 143 (R): C 177.905 177.905 177.664 0.241 RESID 143 (R): CA 57.985 57.985 58.302 -0.317 RESID 143 (R): CB 29.022 29.022 30.261 -1.239 RESID 143 (R): H 7.497 7.497 7.859 -0.362 RESID 144 (M): N 117.938 117.938 116.494 1.444 RESID 144 (M): C 177.038 177.038 176.369 0.669 RESID 144 (M): CA 57.002 57.002 57.695 -0.693 RESID 144 (M): CB 31.937 31.937 33.573 -1.636 RESID 144 (M): H 7.794 7.794 7.455 0.339 RESID 145 (Y): N 117.996 117.996 114.241 3.755 RESID 145 (Y): C 175.823 175.823 175.712 0.111 RESID 145 (Y): CA 58.392 58.392 59.824 -1.432 RESID 145 (Y): CB 38.055 38.055 36.593 1.462 RESID 145 (Y): H 7.957 7.957 8.190 -0.233 RESID 146 (S): N 117.703 117.703 117.126 0.577 RESID 146 (S): CA 55.843 55.843 55.912 -0.069 RESID 146 (S): CB 62.819 62.819 64.410 -1.591 RESID 146 (S): H 7.816 7.816 8.331 -0.515 RESID 147 (P): C 177.307 177.307 175.873 1.434 RESID 147 (P): CA 62.982 62.982 62.868 0.114 RESID 147 (P): CB 31.105 31.105 32.704 -1.599 RESID 148 (T): N 114.189 114.189 112.324 1.865 RESID 148 (T): C 174.384 174.384 173.114 1.270 RESID 148 (T): CA 61.754 61.754 60.985 0.769 RESID 148 (T): CB 69.126 69.126 70.496 -1.370 RESID 148 (T): H 8.243 8.243 7.565 0.678 RESID 149 (S): N 118.039 118.039 117.459 0.580 RESID 149 (S): C 176.049 176.049 172.777 3.272 RESID 149 (S): CA 57.084 57.084 58.503 -1.419 RESID 149 (S): CB 63.773 63.773 64.011 -0.238 RESID 149 (S): H 8.209 8.209 8.714 -0.505 RESID 150 (I): N 123.218 123.218 119.626 3.592 RESID 150 (I): C 175.838 175.838 174.922 0.916 RESID 150 (I): CA 61.409 61.409 61.922 -0.513 RESID 150 (I): CB 37.304 37.304 38.169 -0.865 RESID 150 (I): H 8.462 8.462 7.791 0.671 RESID 151 (L): N 120.025 120.025 123.672 -3.647 RESID 151 (L): C 177.716 177.716 176.510 1.206 RESID 151 (L): CA 56.064 56.064 57.593 -1.529 RESID 151 (L): CB 40.557 40.557 41.423 -0.866 RESID 151 (L): H 7.571 7.571 8.090 -0.519 RESID 152 (D): N 116.908 116.908 113.043 3.865 RESID 152 (D): C 175.895 175.895 175.648 0.247 RESID 152 (D): CA 53.746 53.746 53.087 0.659 RESID 152 (D): CB 41.286 41.286 40.093 1.193 RESID 152 (D): H 7.630 7.630 8.346 -0.716 RESID 153 (I): N 122.319 122.319 123.911 -1.592 RESID 153 (I): C 173.853 173.853 174.791 -0.938 RESID 153 (I): CA 59.638 59.638 60.872 -1.234 RESID 153 (I): CB 34.747 34.747 35.817 -1.070 RESID 153 (I): H 7.403 7.403 7.485 -0.082 RESID 154 (R): N 124.387 124.387 126.048 -1.661 RESID 154 (R): C 175.827 175.827 175.115 0.712 RESID 154 (R): CA 53.765 53.765 53.960 -0.195 RESID 154 (R): CB 31.680 31.680 32.703 -1.023 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 125.458 1.791 RESID 155 (Q): C 177.138 177.138 176.272 0.866 RESID 155 (Q): CA 55.402 55.402 56.186 -0.784 RESID 155 (Q): CB 26.369 26.369 29.020 -2.651 RESID 155 (Q): H 7.672 7.672 7.667 0.005 RESID 156 (G): N 116.938 116.938 113.550 3.388 RESID 156 (G): C 173.487 173.487 174.880 -1.393 RESID 156 (G): CA 44.636 44.636 43.367 1.269 RESID 156 (G): H 9.758 9.758 8.886 0.872 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.685 0.545 RESID 157 (P): CB 29.734 29.734 32.162 -2.428 RESID 158 (K): N 115.461 115.461 117.074 -1.613 RESID 158 (K): C 175.647 175.647 175.814 -0.167 RESID 158 (K): CA 53.583 53.583 55.264 -1.681 RESID 158 (K): CB 31.253 31.253 33.156 -1.903 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.514 4.581 RESID 159 (E): C 174.613 174.613 174.850 -0.237 RESID 159 (E): CA 53.043 53.043 53.673 -0.630 RESID 159 (E): CB 30.960 30.960 30.344 0.616 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.219 -0.238 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.896 3.391 RESID 161 (F): C 176.802 176.802 176.923 -0.121 RESID 161 (F): CA 62.535 62.535 62.389 0.146 RESID 161 (F): CB 38.448 38.448 39.761 -1.313 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.503 -1.491 RESID 162 (R): C 177.306 177.306 177.814 -0.508 RESID 162 (R): CA 59.309 59.309 59.108 0.201 RESID 162 (R): CB 28.973 28.973 29.012 -0.039 RESID 162 (R): H 8.971 8.971 8.279 0.692 RESID 163 (D): N 119.311 119.311 120.271 -0.960 RESID 163 (D): C 178.200 178.200 177.702 0.498 RESID 163 (D): CA 56.674 56.674 56.543 0.131 RESID 163 (D): CB 39.404 39.404 40.775 -1.371 RESID 163 (D): H 6.904 6.904 7.728 -0.824 RESID 164 (Y): N 124.751 124.751 121.822 2.929 RESID 164 (Y): C 175.827 175.827 177.616 -1.789 RESID 164 (Y): CA 59.022 59.022 60.892 -1.870 RESID 164 (Y): CB 37.334 37.334 38.215 -0.881 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.887 1.564 RESID 165 (V): C 177.809 177.809 177.711 0.098 RESID 165 (V): CA 65.890 65.890 66.814 -0.924 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.981 0.218 RESID 166 (D): N 117.911 117.911 119.451 -1.540 RESID 166 (D): C 178.810 178.810 178.604 0.206 RESID 166 (D): CA 57.211 57.211 57.397 -0.186 RESID 166 (D): CB 40.419 40.419 40.593 -0.174 RESID 166 (D): H 7.436 7.436 7.765 -0.329 RESID 167 (R): N 119.417 119.417 119.471 -0.054 RESID 167 (R): C 178.956 178.956 178.682 0.274 RESID 167 (R): CA 59.500 59.500 58.904 0.596 RESID 167 (R): CB 29.748 29.748 29.775 -0.027 RESID 167 (R): H 7.846 7.846 7.930 -0.084 RESID 168 (F): N 124.802 124.802 121.529 3.273 RESID 168 (F): C 177.173 177.173 177.084 0.089 RESID 168 (F): CA 61.738 61.738 61.908 -0.170 RESID 168 (F): CB 38.397 38.397 38.758 -0.361 RESID 168 (F): H 8.937 8.937 8.572 0.365 RESID 169 (Y): N 116.773 116.773 119.516 -2.743 RESID 169 (Y): C 178.933 178.933 177.340 1.593 RESID 169 (Y): CA 62.795 62.795 61.812 0.982 RESID 169 (Y): CB 36.463 36.463 38.599 -2.136 RESID 169 (Y): H 8.588 8.588 8.715 -0.127 RESID 170 (K): N 121.137 121.137 119.598 1.539 RESID 170 (K): C 179.460 179.460 178.974 0.486 RESID 170 (K): CA 59.469 59.469 59.873 -0.404 RESID 170 (K): CB 31.416 31.416 32.321 -0.904 RESID 170 (K): H 8.188 8.188 8.346 -0.158 RESID 171 (T): N 117.164 117.164 116.302 0.862 RESID 171 (T): C 175.757 175.757 176.549 -0.792 RESID 171 (T): CA 65.985 65.985 66.128 -0.143 RESID 171 (T): CB 67.866 67.866 68.635 -0.769 RESID 171 (T): H 7.593 7.593 7.862 -0.269 RESID 172 (L): N 122.652 122.652 122.447 0.205 RESID 172 (L): C 178.272 178.272 177.866 0.406 RESID 172 (L): CA 57.093 57.093 57.550 -0.457 RESID 172 (L): CB 41.061 41.061 41.414 -0.353 RESID 172 (L): H 7.822 7.822 8.044 -0.222 RESID 173 (R): N 116.836 116.836 117.992 -1.156 RESID 173 (R): C 177.861 177.861 177.620 0.241 RESID 173 (R): CA 57.454 57.454 58.307 -0.853 RESID 173 (R): CB 28.836 28.836 29.733 -0.896 RESID 173 (R): H 7.868 7.868 7.898 -0.030 RESID 174 (A): N 122.072 122.072 119.078 2.994 RESID 174 (A): C 178.754 178.754 177.226 1.528 RESID 174 (A): CA 53.140 53.140 52.319 0.820 RESID 174 (A): CB 17.696 17.696 19.122 -1.426 RESID 174 (A): H 7.502 7.502 7.261 0.241 RESID 175 (E): N 118.608 118.608 119.532 -0.924 RESID 175 (E): CA 56.862 56.862 55.511 1.351 RESID 175 (E): CB 29.061 29.061 30.539 -1.478 RESID 175 (E): H 7.891 7.891 7.351 0.540 RESID 176 (Q): C 176.010 176.010 174.638 1.372 RESID 176 (Q): CA 55.871 55.871 54.866 1.005 RESID 176 (Q): CB 27.612 27.612 27.069 0.543 RESID 177 (A): N 123.211 123.211 124.827 -1.616 RESID 177 (A): C 177.935 177.935 175.715 2.220 RESID 177 (A): CA 52.492 52.492 50.757 1.735 RESID 177 (A): CB 18.267 18.267 21.266 -2.999 RESID 177 (A): H 7.910 7.910 7.683 0.227 RESID 178 (S): N 114.405 114.405 114.597 -0.192 RESID 178 (S): C 174.829 174.829 176.439 -1.610 RESID 178 (S): CA 57.818 57.818 58.015 -0.197 RESID 178 (S): CB 63.324 63.324 64.412 -1.088 RESID 178 (S): H 8.050 8.050 8.353 -0.303 RESID 179 (Q): N 121.601 121.601 122.644 -1.043 RESID 179 (Q): CA 56.477 56.477 59.220 -2.743 RESID 179 (Q): CB 28.612 28.612 28.681 -0.069 RESID 179 (Q): H 8.387 8.387 8.956 -0.569 RESID 182 (K): C 177.038 177.038 178.842 -1.804 RESID 183 (N): N 119.440 119.440 118.912 0.528 RESID 183 (N): C 175.535 175.535 177.101 -1.566 RESID 183 (N): CA 53.510 53.510 56.070 -2.560 RESID 183 (N): CB 38.063 38.063 38.291 -0.228 RESID 183 (N): H 8.361 8.361 8.313 0.048 RESID 184 (A): N 123.874 123.874 122.127 1.747 RESID 184 (A): C 178.395 178.395 179.462 -1.067 RESID 184 (A): CA 53.252 53.252 55.095 -1.843 RESID 184 (A): CB 18.013 18.013 18.302 -0.289 RESID 184 (A): H 8.113 8.113 7.631 0.482 RESID 185 (A): N 122.374 122.374 121.257 1.117 RESID 185 (A): C 179.011 179.011 179.397 -0.386 RESID 185 (A): CA 52.991 52.991 55.592 -2.601 RESID 185 (A): CB 17.509 17.509 18.452 -0.943 RESID 185 (A): H 8.228 8.228 7.860 0.368 RESID 186 (T): N 114.868 114.868 111.394 3.474 RESID 186 (T): C 175.524 175.524 176.600 -1.076 RESID 186 (T): CA 64.805 64.805 65.915 -1.111 RESID 186 (T): CB 68.599 68.599 68.824 -0.225 RESID 186 (T): H 8.065 8.065 8.019 0.046 RESID 187 (E): N 120.429 120.429 121.079 -0.650 RESID 187 (E): C 177.966 177.966 177.774 0.192 RESID 187 (E): CA 59.121 59.121 58.608 0.513 RESID 187 (E): CB 28.388 28.388 30.295 -1.907 RESID 187 (E): H 8.501 8.501 8.162 0.339 RESID 188 (T): N 113.138 113.138 110.009 3.129 RESID 188 (T): C 176.432 176.432 175.876 0.556 RESID 188 (T): CA 64.518 64.518 63.372 1.146 RESID 188 (T): CB 68.412 68.412 70.466 -2.054 RESID 188 (T): H 7.655 7.655 8.188 -0.533 RESID 189 (L): N 123.675 123.675 124.834 -1.159 RESID 189 (L): C 177.464 177.464 177.704 -0.240 RESID 189 (L): CA 57.020 57.020 57.935 -0.915 RESID 189 (L): CB 41.061 41.061 41.750 -0.689 RESID 189 (L): H 7.774 7.774 7.780 -0.006 RESID 190 (L): N 119.986 119.986 119.336 0.650 RESID 190 (L): C 180.380 180.380 177.875 2.505 RESID 190 (L): CA 57.020 57.020 57.339 -0.319 RESID 190 (L): CB 40.622 40.622 41.242 -0.620 RESID 190 (L): H 7.555 7.555 7.635 -0.080 RESID 191 (V): N 117.204 117.204 114.640 2.564 RESID 191 (V): C 177.419 177.419 178.820 -1.401 RESID 191 (V): CA 65.633 65.633 65.384 0.249 RESID 191 (V): CB 30.956 30.956 31.706 -0.750 RESID 191 (V): H 7.362 7.362 7.444 -0.082 RESID 192 (Q): N 117.410 117.410 121.347 -3.937 RESID 192 (Q): C 177.688 177.688 177.700 -0.012 RESID 192 (Q): CA 58.390 58.390 58.566 -0.175 RESID 192 (Q): CB 27.993 27.993 28.626 -0.633 RESID 192 (Q): H 7.833 7.833 8.570 -0.737 RESID 193 (N): N 115.828 115.828 115.259 0.569 RESID 193 (N): C 174.885 174.885 173.962 0.923 RESID 193 (N): CA 52.412 52.412 52.782 -0.370 RESID 193 (N): CB 37.762 37.762 39.208 -1.446 RESID 193 (N): H 7.754 7.754 8.435 -0.681 RESID 194 (A): N 124.973 124.973 122.641 2.332 RESID 194 (A): C 175.707 175.707 176.779 -1.072 RESID 194 (A): CA 51.299 51.299 51.931 -0.632 RESID 194 (A): CB 17.899 17.899 19.612 -1.713 RESID 194 (A): H 7.223 7.223 7.474 -0.251 RESID 195 (N): N 119.681 119.681 119.739 -0.058 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.231 -1.254 RESID 195 (N): CB 34.826 34.826 37.672 -2.846 RESID 195 (N): H 8.998 8.998 8.282 0.716 RESID 196 (P): C 178.957 178.957 178.181 0.776 RESID 196 (P): CA 66.313 66.313 66.033 0.280 RESID 196 (P): CB 31.188 31.188 31.797 -0.609 RESID 197 (D): N 115.972 115.972 116.226 -0.254 RESID 197 (D): C 179.114 179.114 178.264 0.850 RESID 197 (D): CA 56.882 56.882 56.284 0.598 RESID 197 (D): CB 40.323 40.323 40.738 -0.415 RESID 197 (D): H 7.626 7.626 9.197 -1.571 RESID 198 (C): N 116.920 116.920 120.001 -3.081 RESID 198 (C): C 176.548 176.548 176.001 0.547 RESID 198 (C): CA 63.112 63.112 61.538 1.574 RESID 198 (C): CB 27.065 27.065 27.722 -0.657 RESID 198 (C): H 8.484 8.484 7.982 0.502 RESID 199 (K): N 122.047 122.047 121.160 0.887 RESID 199 (K): C 178.115 178.115 178.574 -0.459 RESID 199 (K): CA 60.964 60.964 60.106 0.858 RESID 199 (K): CB 31.374 31.374 32.383 -1.009 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.653 0.715 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.760 0.459 RESID 200 (T): CB 68.305 68.305 68.406 -0.101 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.755 0.999 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.418 -1.246 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.431 -0.444 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.413 0.951 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.031 -0.522 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.253 -1.687 RESID 205 (L): C 178.468 178.468 177.509 0.959 RESID 205 (L): CA 55.890 55.890 54.111 1.779 RESID 205 (L): CB 41.396 41.396 42.797 -1.401 RESID 205 (L): H 7.325 7.325 7.188 0.137 RESID 206 (G): N 104.977 104.977 107.526 -2.549 RESID 206 (G): C 171.732 171.732 175.017 -3.285 RESID 206 (G): CA 43.912 43.912 44.312 -0.400 RESID 206 (G): H 7.392 7.392 8.407 -1.015 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.980 3.010 RESID 208 (G): C 174.548 174.548 173.578 0.970 RESID 208 (G): CA 44.911 44.911 44.446 0.465 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 123.935 -0.264 RESID 209 (A): C 177.737 177.737 177.228 0.509 RESID 209 (A): CA 52.003 52.003 52.575 -0.572 RESID 209 (A): CB 18.649 18.649 19.649 -1.000 RESID 209 (A): H 7.060 7.060 7.616 -0.556 RESID 210 (T): N 113.573 113.573 117.121 -3.548 RESID 210 (T): C 175.876 175.876 175.712 0.164 RESID 210 (T): CA 59.969 59.969 61.070 -1.101 RESID 210 (T): CB 70.921 70.921 70.163 0.758 RESID 210 (T): H 8.509 8.509 8.204 0.305 RESID 211 (L): N 122.818 122.818 125.811 -2.993 RESID 211 (L): C 179.156 179.156 178.393 0.763 RESID 211 (L): CA 57.717 57.717 58.348 -0.631 RESID 211 (L): CB 40.094 40.094 41.512 -1.418 RESID 211 (L): H 8.808 8.808 8.733 0.075 RESID 212 (E): N 117.954 117.954 118.408 -0.454 RESID 212 (E): C 179.562 179.562 179.004 0.558 RESID 212 (E): CA 59.912 59.912 60.108 -0.196 RESID 212 (E): CB 28.175 28.175 28.851 -0.676 RESID 212 (E): H 8.486 8.486 8.947 -0.461 RESID 213 (E): N 120.923 120.923 119.166 1.757 RESID 213 (E): C 180.145 180.145 179.221 0.924 RESID 213 (E): CA 59.008 59.008 59.356 -0.348 RESID 213 (E): CB 28.702 28.702 29.329 -0.627 RESID 213 (E): H 7.686 7.686 7.446 0.240 RESID 214 (M): N 120.367 120.367 119.098 1.269 RESID 214 (M): C 177.479 177.479 178.400 -0.921 RESID 214 (M): CA 59.799 59.799 59.764 0.035 RESID 214 (M): CB 32.189 32.189 32.681 -0.492 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.321 -2.056 RESID 215 (M): C 179.727 179.727 178.153 1.574 RESID 215 (M): CA 58.940 58.940 58.581 0.359 RESID 215 (M): CB 31.807 31.807 32.107 -0.300 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 114.948 2.117 RESID 216 (T): C 176.723 176.723 177.258 -0.535 RESID 216 (T): CA 66.075 66.075 66.574 -0.499 RESID 216 (T): CB 68.120 68.120 68.618 -0.498 RESID 216 (T): H 8.238 8.238 7.988 0.250 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.526 -0.500 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.312 -4.994 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.885 2.060 RESID 218 (C): CB 27.627 27.627 28.195 -0.568 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.579 0.970 RESID 219 (Q): C 176.515 176.515 176.309 0.206 RESID 219 (Q): CA 57.863 57.863 57.309 0.554 RESID 219 (Q): CB 27.685 27.685 28.907 -1.222 RESID 219 (Q): H 7.437 7.437 7.430 0.007 RESID 220 (G): N 110.115 110.115 114.009 -3.894 RESID 220 (G): C 174.546 174.546 174.049 0.497 RESID 220 (G): CA 44.931 44.931 45.419 -0.488 RESID 220 (G): H 8.555 8.555 8.702 -0.147 N HA C CA CB H RESID 3 (V): -0.399 ----- -0.293 -1.827 -2.164 -0.108 RESID 4 (Q): 0.695 ----- 1.026 0.134 -0.804 -0.257 RESID 5 (N): 0.995 ----- 0.017 -3.436 -0.936 0.038 RESID 6 (L): -2.870 ----- 1.366 -0.243 -1.431 -0.468 RESID 7 (Q): -1.588 ----- -0.083 0.257 -0.484 -0.454 RESID 8 (G): 0.653 ----- 0.239 -0.064 ----- 0.466 RESID 9 (Q): 1.034 ----- -0.331 -1.200 -0.673 -0.184 RESID 10 (M): -1.529 ----- -0.056 -0.663 -0.698 -0.216 RESID 11 (V): -3.634 ----- -0.048 0.285 -1.633 0.048 RESID 12 (H): -1.285 ----- ----- 0.763 0.925 0.139 RESID 13 (Q): -0.894 ----- -0.004 -0.439 0.603 0.162 RESID 14 (A): -2.932 ----- 0.123 -0.539 -1.581 -0.096 RESID 15 (I): -0.344 ----- -1.859 -0.241 -0.672 -0.265 RESID 16 (S): 1.206 ----- -0.006 -0.872 -1.185 -0.022 RESID 17 (P): ----- ----- 0.618 -0.382 -0.711 ----- RESID 18 (R): -0.019 ----- 0.675 -0.130 -0.577 0.253 RESID 19 (T): 1.114 ----- -0.753 -1.124 -0.716 0.229 RESID 20 (L): 0.044 ----- -0.283 -0.773 -1.270 -0.458 RESID 21 (N): -1.279 ----- -0.113 -0.912 -0.549 0.178 RESID 22 (A): -1.222 ----- ----- -0.690 -0.720 -0.345 RESID 23 (W): ----- ----- -2.211 -2.098 -0.541 ----- RESID 24 (V): 0.041 ----- 0.411 0.004 -0.556 0.081 RESID 25 (K): -3.461 ----- 0.038 -1.040 -1.540 0.172 RESID 26 (V): ----- ----- -0.360 -1.199 ----- ----- RESID 27 (V): 1.633 ----- 1.224 -0.861 -0.932 -0.156 RESID 28 (E): 0.993 ----- -0.655 -0.521 -0.557 0.586 RESID 29 (E): -2.177 ----- -0.392 -0.090 -0.359 -0.046 RESID 30 (K): -4.138 ----- 0.941 0.875 1.516 -0.022 RESID 31 (A): 0.027 ----- -3.146 -2.122 -1.857 0.371 RESID 32 (F): -0.096 ----- 0.396 2.785 -1.587 -0.316 RESID 33 (S): -5.209 ----- -1.179 -0.354 0.220 -0.374 RESID 34 (P): ----- ----- 0.186 0.326 -1.018 ----- RESID 35 (E): 0.493 ----- -1.177 -0.658 0.289 -0.271 RESID 36 (V): -2.545 ----- -1.167 -1.528 -0.553 0.152 RESID 37 (I): -0.945 ----- 0.402 0.022 -1.429 -0.089 RESID 38 (P): ----- ----- 1.344 -1.048 -1.762 ----- RESID 39 (M): -0.771 ----- -1.098 0.040 -0.729 -0.592 RESID 40 (F): -0.124 ----- 1.456 -0.230 -1.253 -0.145 RESID 41 (S): 0.225 ----- 0.348 1.134 ----- 0.319 RESID 42 (A): -0.298 ----- 0.116 -0.285 -1.460 0.273 RESID 44 (S): 0.221 ----- 0.550 -0.050 -0.281 -0.199 RESID 45 (E): 1.952 ----- 0.561 0.207 -1.245 -0.175 RESID 46 (G): 3.538 ----- 0.559 0.177 ----- 0.638 RESID 47 (A): -4.622 ----- 1.203 0.661 -0.166 -0.089 RESID 48 (T): -6.658 ----- -0.104 -0.695 0.541 0.631 RESID 49 (P): ----- ----- -1.546 0.416 -1.927 ----- RESID 50 (Q): -0.852 ----- 0.924 0.683 0.080 0.090 RESID 51 (D): 0.060 ----- -0.809 -0.110 0.144 0.195 RESID 52 (L): 0.439 ----- -0.049 -0.352 -2.284 -0.274 RESID 53 (N): 0.722 ----- 0.526 -0.112 -1.752 0.217 RESID 54 (T): 2.156 ----- 0.246 -0.099 -1.198 0.364 RESID 55 (M): 0.090 ----- 0.092 0.380 -0.431 -0.076 RESID 56 (L): 0.055 ----- -0.117 -0.481 -1.185 0.473 RESID 57 (N): -1.013 ----- -0.252 -1.554 -1.169 -0.183 RESID 58 (T): -3.272 ----- -0.981 -1.632 -0.158 -0.349 RESID 59 (V): 5.051 ----- -1.010 2.037 -1.288 -0.211 RESID 60 (G): 2.642 ----- -0.841 -2.369 ----- 0.633 RESID 61 (G): 0.507 ----- -1.449 -1.075 ----- -0.188 RESID 62 (H): -2.775 ----- ----- -0.633 0.594 0.453 RESID 63 (Q): -4.824 ----- 1.123 0.272 -1.490 0.367 RESID 64 (A): 0.349 ----- 1.467 -0.607 -1.185 0.254 RESID 65 (A): 0.315 ----- -0.068 -0.596 -1.011 -0.299 RESID 66 (M): -3.016 ----- 1.391 -2.791 -2.897 -0.148 RESID 67 (Q): 1.266 ----- 0.177 -0.769 -1.923 -0.054 RESID 68 (M): 0.996 ----- 0.754 0.703 -0.157 -0.167 RESID 69 (L): 3.227 ----- -0.467 0.514 -0.426 -0.178 RESID 70 (K): -0.668 ----- 0.156 -0.847 -1.456 -0.042 RESID 71 (E): 1.311 ----- 0.118 -0.045 -0.788 0.237 RESID 72 (T): 0.365 ----- -0.523 -0.389 -0.569 0.080 RESID 73 (I): 0.898 ----- -0.751 -0.712 -0.876 -0.247 RESID 74 (N): -0.667 ----- 1.223 -0.949 -1.318 -0.355 RESID 75 (E): 1.842 ----- 0.950 -0.420 -1.007 0.058 RESID 76 (E): 2.113 ----- 0.972 -0.686 -2.303 -0.000 RESID 77 (A): 3.029 ----- -0.688 -0.433 -1.339 0.308 RESID 78 (A): -0.490 ----- 1.143 -0.398 -1.481 -0.235 RESID 79 (E): 2.037 ----- 0.102 -0.815 -1.223 -0.028 RESID 80 (W): -1.377 ----- 1.650 0.661 -0.871 -0.442 RESID 81 (D): 1.283 ----- 0.182 0.249 -1.426 -0.009 RESID 82 (R): 2.335 ----- -0.453 0.527 -0.421 0.371 RESID 83 (L): -0.555 ----- -0.461 -1.740 -0.778 -0.176 RESID 84 (H): 1.672 ----- ----- -0.069 -2.293 -0.121 RESID 85 (P): ----- ----- 0.441 0.234 -1.278 ----- RESID 86 (V): 1.042 ----- 0.939 -0.904 -0.250 -0.122 RESID 87 (H): -0.073 ----- ----- -0.059 -1.625 0.317 RESID 88 (A): -0.651 ----- -0.409 -0.689 -1.081 -0.073 RESID 89 (G): 0.203 ----- -1.702 -0.119 ----- -0.288 RESID 90 (P): ----- ----- 0.686 0.015 -1.230 ----- RESID 91 (I): 0.102 ----- -0.351 -0.047 -0.187 0.042 RESID 92 (A): 0.145 ----- -1.900 -0.868 -1.443 -0.101 RESID 93 (P): ----- ----- 0.981 -0.875 -1.246 ----- RESID 94 (G): 8.582 ----- 0.327 -0.043 ----- 0.479 RESID 95 (Q): 1.500 ----- 0.057 -0.190 -2.555 -0.100 RESID 96 (M): 1.318 ----- 0.631 0.035 -1.652 0.013 RESID 97 (R): -2.911 ----- -0.963 -1.700 -2.358 0.083 RESID 98 (E): -1.574 ----- -0.469 -1.035 -0.883 -0.090 RESID 99 (P): ----- ----- 0.834 0.211 ----- ----- RESID 100 (R): 1.685 ----- -0.017 -2.406 -2.170 1.132 RESID 101 (G): 7.933 ----- -0.017 0.614 ----- 2.353 RESID 102 (S): -0.473 ----- 1.114 -0.711 -1.005 0.774 RESID 103 (D): -0.468 ----- 1.712 -0.612 0.227 -0.048 RESID 104 (I): 7.074 ----- -3.807 1.287 -1.724 -0.095 RESID 105 (A): -5.700 ----- -0.327 -1.538 -1.550 -0.656 RESID 106 (G): -4.331 ----- -1.769 -0.816 ----- -0.372 RESID 107 (T): -1.351 ----- 1.227 -1.477 -0.745 0.234 RESID 108 (T): -5.408 ----- -0.705 -1.140 -0.910 -0.519 RESID 109 (S): -3.605 ----- 0.913 -3.589 1.206 -0.859 RESID 110 (T): -3.822 ----- 0.429 -2.479 0.547 0.458 RESID 111 (L): -2.761 ----- -0.051 -1.260 -1.534 0.140 RESID 112 (Q): -1.798 ----- 1.779 -0.586 -0.906 -0.644 RESID 113 (E): 2.518 ----- -1.291 -0.978 -0.374 -0.880 RESID 114 (Q): -1.389 ----- -0.534 0.211 -1.973 -0.266 RESID 115 (I): -1.596 ----- 1.406 0.192 -0.459 -0.070 RESID 116 (G): 3.318 ----- -0.725 -0.144 ----- -0.124 RESID 117 (W): -1.583 ----- 0.696 1.928 -2.447 0.157 RESID 118 (M): -1.145 ----- 0.113 0.436 0.902 0.091 RESID 119 (T): -4.313 ----- -0.764 -0.831 -0.120 -0.006 RESID 120 (H): 0.095 ----- ----- -0.297 -3.092 -0.598 RESID 121 (N): -0.683 ----- -1.270 -2.396 0.672 -0.419 RESID 123 (P): ----- ----- 1.236 0.483 -0.446 ----- RESID 124 (I): 0.569 ----- 1.577 0.672 -1.165 -0.382 RESID 125 (P): ----- ----- -0.087 0.381 -2.257 ----- RESID 126 (V): -2.811 ----- -0.635 -0.179 -0.828 0.921 RESID 127 (G): -1.829 ----- -0.919 -0.489 ----- -0.708 RESID 128 (E): -0.391 ----- 0.782 -1.159 -1.050 -0.079 RESID 129 (I): 1.446 ----- -1.148 -0.143 -0.498 0.064 RESID 130 (Y): -2.298 ----- 1.171 -4.658 -1.960 -0.467 RESID 131 (K): -2.711 ----- -0.844 0.217 -1.095 0.077 RESID 132 (R): -1.616 ----- 0.429 -0.126 -1.667 -0.322 RESID 133 (W): 3.680 ----- -0.523 -0.880 -0.111 0.304 RESID 134 (I): -0.345 ----- -0.039 -0.800 -0.541 0.455 RESID 135 (I): 1.563 ----- 0.389 0.393 -1.091 0.611 RESID 136 (L): 2.013 ----- 1.847 0.337 -1.083 -0.009 RESID 137 (G): 1.548 ----- -0.553 -0.022 ----- 0.125 RESID 138 (L): 0.567 ----- 0.236 -0.162 -0.590 1.021 RESID 139 (N): 0.227 ----- 0.429 0.042 0.213 0.303 RESID 140 (K): -0.804 ----- -0.047 1.108 -0.366 -0.029 RESID 141 (I): 0.071 ----- 0.820 -0.777 -0.662 0.037 RESID 142 (V): -2.046 ----- 1.300 -0.827 -1.167 0.236 RESID 143 (R): 1.329 ----- 0.241 -0.317 -1.239 -0.362 RESID 144 (M): 1.444 ----- 0.669 -0.693 -1.636 0.339 RESID 145 (Y): 3.755 ----- 0.111 -1.432 1.462 -0.233 RESID 146 (S): 0.577 ----- ----- -0.069 -1.591 -0.515 RESID 147 (P): ----- ----- 1.434 0.114 -1.599 ----- RESID 148 (T): 1.865 ----- 1.270 0.769 -1.370 0.678 RESID 149 (S): 0.580 ----- 3.272 -1.419 -0.238 -0.505 RESID 150 (I): 3.592 ----- 0.916 -0.513 -0.865 0.671 RESID 151 (L): -3.647 ----- 1.206 -1.529 -0.866 -0.519 RESID 152 (D): 3.865 ----- 0.247 0.659 1.193 -0.716 RESID 153 (I): -1.592 ----- -0.938 -1.234 -1.070 -0.082 RESID 154 (R): -1.661 ----- 0.712 -0.195 -1.023 0.238 RESID 155 (Q): 1.791 ----- 0.866 -0.784 -2.651 0.005 RESID 156 (G): 3.388 ----- -1.393 1.269 ----- 0.872 RESID 157 (P): ----- ----- -0.487 0.545 -2.428 ----- RESID 158 (K): -1.613 ----- -0.167 -1.681 -1.903 0.442 RESID 159 (E): 4.581 ----- -0.237 -0.630 0.616 -0.620 RESID 160 (P): ----- ----- 0.597 -0.238 -0.571 ----- RESID 161 (F): 3.391 ----- -0.121 0.146 -1.313 0.227 RESID 162 (R): -1.491 ----- -0.508 0.201 -0.039 0.692 RESID 163 (D): -0.960 ----- 0.498 0.131 -1.371 -0.824 RESID 164 (Y): 2.929 ----- -1.789 -1.870 -0.881 -0.078 RESID 165 (V): 1.564 ----- 0.098 -0.924 -0.577 0.218 RESID 166 (D): -1.540 ----- 0.206 -0.186 -0.174 -0.329 RESID 167 (R): -0.054 ----- 0.274 0.596 -0.027 -0.084 RESID 168 (F): 3.273 ----- 0.089 -0.170 -0.361 0.365 RESID 169 (Y): -2.743 ----- 1.593 0.982 -2.136 -0.127 RESID 170 (K): 1.539 ----- 0.486 -0.404 -0.904 -0.158 RESID 171 (T): 0.862 ----- -0.792 -0.143 -0.769 -0.269 RESID 172 (L): 0.205 ----- 0.406 -0.457 -0.353 -0.222 RESID 173 (R): -1.156 ----- 0.241 -0.853 -0.896 -0.030 RESID 174 (A): 2.994 ----- 1.528 0.820 -1.426 0.241 RESID 175 (E): -0.924 ----- ----- 1.351 -1.478 0.540 RESID 176 (Q): ----- ----- 1.372 1.005 0.543 ----- RESID 177 (A): -1.616 ----- 2.220 1.735 -2.999 0.227 RESID 178 (S): -0.192 ----- -1.610 -0.197 -1.088 -0.303 RESID 179 (Q): -1.043 ----- ----- -2.743 -0.069 -0.569 RESID 182 (K): ----- ----- -1.804 ----- ----- ----- RESID 183 (N): 0.528 ----- -1.566 -2.560 -0.228 0.048 RESID 184 (A): 1.747 ----- -1.067 -1.843 -0.289 0.482 RESID 185 (A): 1.117 ----- -0.386 -2.601 -0.943 0.368 RESID 186 (T): 3.474 ----- -1.076 -1.111 -0.225 0.046 RESID 187 (E): -0.650 ----- 0.192 0.513 -1.907 0.339 RESID 188 (T): 3.129 ----- 0.556 1.146 -2.054 -0.533 RESID 189 (L): -1.159 ----- -0.240 -0.915 -0.689 -0.006 RESID 190 (L): 0.650 ----- 2.505 -0.319 -0.620 -0.080 RESID 191 (V): 2.564 ----- -1.401 0.249 -0.750 -0.082 RESID 192 (Q): -3.937 ----- -0.012 -0.175 -0.633 -0.737 RESID 193 (N): 0.569 ----- 0.923 -0.370 -1.446 -0.681 RESID 194 (A): 2.332 ----- -1.072 -0.632 -1.713 -0.251 RESID 195 (N): -0.058 ----- -2.384 -1.254 -2.846 0.716 RESID 196 (P): ----- ----- 0.776 0.280 -0.609 ----- RESID 197 (D): -0.254 ----- 0.850 0.598 -0.415 -1.571 RESID 198 (C): -3.081 ----- 0.547 1.574 -0.657 0.502 RESID 199 (K): 0.887 ----- -0.459 0.858 -1.009 0.807 RESID 200 (T): 0.715 ----- -0.139 0.459 -0.101 -0.187 RESID 201 (I): 0.999 ----- 0.118 -0.004 -0.585 -0.340 RESID 202 (L): -1.246 ----- 1.685 -0.626 -0.444 -0.081 RESID 203 (K): 0.951 ----- 1.246 0.393 -1.869 -0.047 RESID 204 (A): -0.522 ----- 1.203 1.148 -1.833 -0.343 RESID 205 (L): -1.687 ----- 0.959 1.779 -1.401 0.137 RESID 206 (G): -2.549 ----- -3.285 -0.400 ----- -1.015 RESID 207 (P): ----- ----- 0.507 -0.902 -1.159 ----- RESID 208 (G): 3.010 ----- 0.970 0.465 ----- 0.370 RESID 209 (A): -0.264 ----- 0.509 -0.572 -1.000 -0.556 RESID 210 (T): -3.548 ----- 0.164 -1.101 0.758 0.305 RESID 211 (L): -2.993 ----- 0.763 -0.631 -1.418 0.075 RESID 212 (E): -0.454 ----- 0.558 -0.196 -0.676 -0.461 RESID 213 (E): 1.757 ----- 0.924 -0.348 -0.627 0.240 RESID 214 (M): 1.269 ----- -0.921 0.035 -0.492 0.003 RESID 215 (M): -2.056 ----- 1.574 0.359 -0.300 0.276 RESID 216 (T): 2.117 ----- -0.535 -0.499 -0.498 0.250 RESID 217 (A): -1.282 ----- 0.991 -0.015 -0.500 -0.276 RESID 218 (C): -4.994 ----- 1.514 2.060 -0.568 -0.343 RESID 219 (Q): 0.970 ----- 0.206 0.554 -1.222 0.007 RESID 220 (G): -3.894 ----- 0.497 -0.488 ----- -0.147 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 196 Average Difference: 0.051 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 206 Average Difference: -0.103 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 214 Average Difference: 0.352 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 196 Average Difference: 0.936 +/- 0.871 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 196 Average Difference: 0.005 +/- 0.435 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.108 4.683 RESID 2 (I): C 175.063 175.063 174.697 0.366 RESID 2 (I): CA 60.065 60.065 59.785 0.280 RESID 2 (I): CB 36.867 36.867 41.200 -4.333 RESID 2 (I): H 8.831 8.831 8.026 0.805 RESID 3 (V): N 123.354 123.354 123.730 -0.376 RESID 3 (V): C 173.617 173.617 173.909 -0.292 RESID 3 (V): CA 58.823 58.823 60.681 -1.859 RESID 3 (V): CB 34.329 34.329 36.497 -2.168 RESID 3 (V): H 8.860 8.860 8.976 -0.116 RESID 4 (Q): N 122.481 122.481 121.797 0.684 RESID 4 (Q): C 176.888 176.888 175.848 1.040 RESID 4 (Q): CA 54.550 54.550 54.397 0.153 RESID 4 (Q): CB 29.830 29.830 30.644 -0.814 RESID 4 (Q): H 8.296 8.296 8.550 -0.254 RESID 5 (N): N 124.947 124.947 123.957 0.990 RESID 5 (N): C 177.119 177.119 177.095 0.024 RESID 5 (N): CA 50.735 50.735 54.180 -3.445 RESID 5 (N): CB 38.044 38.044 38.985 -0.941 RESID 5 (N): H 8.826 8.826 8.787 0.039 RESID 6 (L): N 119.183 119.183 122.080 -2.897 RESID 6 (L): C 178.117 178.117 176.758 1.359 RESID 6 (L): CA 56.988 56.988 57.223 -0.235 RESID 6 (L): CB 40.486 40.486 41.920 -1.434 RESID 6 (L): H 8.105 8.105 8.574 -0.469 RESID 7 (Q): N 116.388 116.388 117.955 -1.567 RESID 7 (Q): C 176.227 176.227 176.307 -0.080 RESID 7 (Q): CA 55.791 55.791 55.549 0.242 RESID 7 (Q): CB 27.704 27.704 28.215 -0.511 RESID 7 (Q): H 7.501 7.501 7.955 -0.454 RESID 8 (G): N 108.183 108.183 107.542 0.641 RESID 8 (G): C 174.173 174.173 173.927 0.246 RESID 8 (G): CA 45.064 45.064 45.130 -0.066 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.445 1.042 RESID 9 (Q): C 175.131 175.131 175.459 -0.328 RESID 9 (Q): CA 53.886 53.886 55.080 -1.194 RESID 9 (Q): CB 28.735 28.735 29.400 -0.665 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.731 -1.521 RESID 10 (M): C 175.932 175.932 175.996 -0.064 RESID 10 (M): CA 53.785 53.785 54.380 -0.595 RESID 10 (M): CB 30.347 30.347 31.015 -0.668 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 124.001 -3.585 RESID 11 (V): C 174.205 174.205 174.187 0.018 RESID 11 (V): CA 59.235 59.235 58.980 0.255 RESID 11 (V): CB 34.596 34.596 36.266 -1.670 RESID 11 (V): H 9.040 9.040 8.988 0.052 RESID 12 (H): N 121.909 121.909 123.444 -1.535 RESID 12 (H): CA 56.870 56.870 55.515 1.355 RESID 12 (H): CB 31.668 31.668 30.766 0.902 RESID 12 (H): H 8.642 8.642 8.463 0.179 RESID 13 (Q): N 126.082 126.082 127.005 -0.923 RESID 13 (Q): C 173.720 173.720 173.533 0.187 RESID 13 (Q): CA 53.626 53.626 53.856 -0.230 RESID 13 (Q): CB 31.475 31.475 30.819 0.656 RESID 13 (Q): H 7.896 7.896 7.834 0.062 RESID 14 (A): N 125.781 125.781 128.189 -2.408 RESID 14 (A): C 178.131 178.131 177.936 0.195 RESID 14 (A): CA 51.739 51.739 52.346 -0.607 RESID 14 (A): CB 18.009 18.009 19.517 -1.508 RESID 14 (A): H 8.247 8.247 8.131 0.116 RESID 15 (I): N 121.877 121.877 122.230 -0.353 RESID 15 (I): C 174.650 174.650 176.529 -1.879 RESID 15 (I): CA 61.603 61.603 61.888 -0.285 RESID 15 (I): CB 37.613 37.613 38.294 -0.681 RESID 15 (I): H 8.202 8.202 8.482 -0.280 RESID 16 (S): N 123.697 123.697 122.474 1.223 RESID 16 (S): C 174.298 174.298 174.302 -0.004 RESID 16 (S): CA 55.836 55.836 56.703 -0.867 RESID 16 (S): CB 63.057 63.057 64.237 -1.180 RESID 16 (S): H 8.384 8.384 8.410 -0.026 RESID 17 (P): C 178.827 178.827 178.213 0.614 RESID 17 (P): CA 64.869 64.869 65.250 -0.381 RESID 17 (P): CB 31.142 31.142 31.851 -0.709 RESID 18 (R): N 116.504 116.504 116.546 -0.042 RESID 18 (R): C 179.351 179.351 178.654 0.697 RESID 18 (R): CA 58.833 58.833 58.987 -0.154 RESID 18 (R): CB 28.926 28.926 29.505 -0.579 RESID 18 (R): H 7.897 7.897 7.648 0.249 RESID 19 (T): N 119.908 119.908 118.787 1.121 RESID 19 (T): C 175.817 175.817 176.571 -0.754 RESID 19 (T): CA 65.762 65.762 66.887 -1.125 RESID 19 (T): CB 67.762 67.762 68.481 -0.719 RESID 19 (T): H 7.618 7.618 7.390 0.228 RESID 20 (L): N 121.346 121.346 121.311 0.035 RESID 20 (L): C 178.591 178.591 178.877 -0.286 RESID 20 (L): CA 57.830 57.830 58.601 -0.771 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.599 -1.268 RESID 21 (N): C 177.526 177.526 177.632 -0.106 RESID 21 (N): CA 55.679 55.679 56.607 -0.928 RESID 21 (N): CB 37.657 37.657 38.205 -0.548 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.746 -1.220 RESID 22 (A): CA 54.428 54.428 55.118 -0.690 RESID 22 (A): CB 17.409 17.409 18.130 -0.721 RESID 22 (A): H 7.702 7.702 8.044 -0.342 RESID 23 (W): C 175.906 175.906 178.111 -2.205 RESID 23 (W): CA 58.122 58.122 60.208 -2.086 RESID 23 (W): CB 29.341 29.341 29.890 -0.549 RESID 24 (V): N 118.480 118.480 118.395 0.085 RESID 24 (V): C 178.306 178.306 177.878 0.428 RESID 24 (V): CA 66.097 66.097 66.073 0.024 RESID 24 (V): CB 30.675 30.675 31.220 -0.545 RESID 24 (V): H 8.221 8.221 8.133 0.088 RESID 25 (K): N 118.035 118.035 121.494 -3.459 RESID 25 (K): C 178.704 178.704 178.643 0.061 RESID 25 (K): CA 58.386 58.386 59.420 -1.034 RESID 25 (K): CB 30.792 30.792 32.328 -1.536 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.835 -0.366 RESID 26 (V): CA 65.601 65.601 66.785 -1.184 RESID 27 (V): N 120.533 120.533 118.885 1.648 RESID 27 (V): C 179.017 179.017 177.777 1.240 RESID 27 (V): CA 65.302 65.302 66.145 -0.843 RESID 27 (V): CB 29.846 29.846 30.767 -0.921 RESID 27 (V): H 7.246 7.246 7.393 -0.147 RESID 28 (E): N 119.999 119.999 118.986 1.013 RESID 28 (E): C 178.548 178.548 179.186 -0.638 RESID 28 (E): CA 58.829 58.829 59.329 -0.500 RESID 28 (E): CB 28.996 28.996 29.540 -0.544 RESID 28 (E): H 8.163 8.163 7.563 0.600 RESID 29 (E): N 116.358 116.358 118.495 -2.137 RESID 29 (E): C 178.425 178.425 178.789 -0.364 RESID 29 (E): CA 58.042 58.042 58.110 -0.068 RESID 29 (E): CB 29.953 29.953 30.305 -0.352 RESID 29 (E): H 8.002 8.002 8.033 -0.031 RESID 30 (K): N 115.943 115.943 120.079 -4.136 RESID 30 (K): C 176.723 176.723 175.756 0.967 RESID 30 (K): CA 54.979 54.979 54.089 0.890 RESID 30 (K): CB 31.428 31.428 29.907 1.521 RESID 30 (K): H 8.310 8.310 8.316 -0.006 RESID 31 (A): N 123.665 123.665 123.595 0.070 RESID 31 (A): C 174.015 174.015 177.094 -3.079 RESID 31 (A): CA 52.642 52.642 54.698 -2.056 RESID 31 (A): CB 16.588 16.588 18.338 -1.750 RESID 31 (A): H 7.781 7.781 7.375 0.406 RESID 32 (F): N 113.862 113.862 113.846 0.016 RESID 32 (F): C 174.661 174.661 174.255 0.406 RESID 32 (F): CA 57.609 57.609 54.715 2.894 RESID 32 (F): CB 36.578 36.578 38.031 -1.453 RESID 32 (F): H 7.179 7.179 7.361 -0.181 RESID 33 (S): N 114.864 114.864 120.065 -5.201 RESID 33 (S): C 173.330 173.330 174.510 -1.180 RESID 33 (S): CA 56.575 56.575 56.943 -0.368 RESID 33 (S): CB 62.710 62.710 62.493 0.217 RESID 33 (S): H 7.105 7.105 7.467 -0.362 RESID 34 (P): C 178.587 178.587 178.414 0.173 RESID 34 (P): CA 65.758 65.758 65.423 0.335 RESID 34 (P): CB 30.853 30.853 31.859 -1.006 RESID 35 (E): N 116.240 116.240 115.776 0.464 RESID 35 (E): C 177.344 177.344 178.513 -1.169 RESID 35 (E): CA 58.325 58.325 59.041 -0.716 RESID 35 (E): CB 28.896 28.896 28.649 0.247 RESID 35 (E): H 8.506 8.506 8.765 -0.259 RESID 36 (V): N 117.206 117.206 119.741 -2.535 RESID 36 (V): C 176.812 176.812 177.986 -1.174 RESID 36 (V): CA 64.643 64.643 66.155 -1.512 RESID 36 (V): CB 30.708 30.708 31.252 -0.544 RESID 36 (V): H 8.179 8.179 8.023 0.156 RESID 37 (I): N 119.576 119.576 120.532 -0.956 RESID 37 (I): C 175.364 175.364 174.959 0.405 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.031 34.031 35.463 -1.432 RESID 37 (I): H 7.438 7.438 7.526 -0.088 RESID 38 (P): C 180.208 180.208 178.865 1.343 RESID 38 (P): CA 64.991 64.991 66.044 -1.053 RESID 38 (P): CB 29.647 29.647 31.412 -1.765 RESID 39 (M): N 116.413 116.413 117.220 -0.807 RESID 39 (M): C 177.328 177.328 178.411 -1.083 RESID 39 (M): CA 57.774 57.774 57.895 -0.121 RESID 39 (M): CB 31.107 31.107 31.916 -0.809 RESID 39 (M): H 7.024 7.024 7.613 -0.589 RESID 40 (F): N 120.989 120.989 121.079 -0.090 RESID 40 (F): C 178.739 178.739 177.305 1.434 RESID 40 (F): CA 61.458 61.458 61.612 -0.154 RESID 40 (F): CB 37.571 37.571 38.804 -1.233 RESID 40 (F): H 8.736 8.736 8.878 -0.142 RESID 41 (S): N 114.834 114.834 114.599 0.235 RESID 41 (S): C 175.784 175.784 175.439 0.345 RESID 41 (S): CA 61.979 61.979 60.844 1.135 RESID 41 (S): H 8.329 8.329 8.003 0.326 RESID 42 (A): N 122.458 122.458 122.749 -0.291 RESID 42 (A): C 180.324 180.324 180.207 0.117 RESID 42 (A): CA 54.372 54.372 54.656 -0.283 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.412 0.256 RESID 44 (S): C 174.789 174.789 174.243 0.546 RESID 44 (S): CA 57.032 57.032 57.082 -0.050 RESID 44 (S): CB 62.801 62.801 63.062 -0.262 RESID 44 (S): H 7.079 7.079 7.282 -0.203 RESID 45 (E): N 125.622 125.622 123.678 1.944 RESID 45 (E): C 178.227 178.227 177.671 0.556 RESID 45 (E): CA 57.752 57.752 57.548 0.204 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.193 -0.178 RESID 46 (G): N 115.828 115.828 112.298 3.530 RESID 46 (G): C 174.318 174.318 173.761 0.557 RESID 46 (G): CA 45.438 45.438 45.265 0.173 RESID 46 (G): H 9.212 9.212 8.577 0.635 RESID 47 (A): N 120.284 120.284 124.895 -4.611 RESID 47 (A): C 178.457 178.457 177.281 1.176 RESID 47 (A): CA 52.699 52.699 52.025 0.674 RESID 47 (A): CB 19.291 19.291 19.436 -0.144 RESID 47 (A): H 7.416 7.416 7.507 -0.091 RESID 48 (T): N 109.449 109.449 116.014 -6.565 RESID 48 (T): C 174.625 174.625 174.709 -0.084 RESID 48 (T): CA 59.499 59.499 60.263 -0.764 RESID 48 (T): CB 68.913 68.913 68.431 0.482 RESID 48 (T): H 8.718 8.718 8.030 0.688 RESID 49 (P): C 176.943 176.943 178.509 -1.566 RESID 49 (P): CA 66.751 66.751 66.304 0.447 RESID 49 (P): CB 29.736 29.736 31.662 -1.926 RESID 50 (Q): N 116.424 116.424 117.295 -0.871 RESID 50 (Q): C 178.919 178.919 177.975 0.944 RESID 50 (Q): CA 59.693 59.693 59.023 0.670 RESID 50 (Q): CB 28.084 28.084 28.020 0.064 RESID 50 (Q): H 8.342 8.342 8.355 -0.013 RESID 51 (D): N 120.826 120.826 120.753 0.073 RESID 51 (D): C 178.224 178.224 179.024 -0.800 RESID 51 (D): CA 57.228 57.228 57.313 -0.085 RESID 51 (D): CB 40.617 40.617 40.449 0.168 RESID 51 (D): H 7.919 7.919 7.674 0.245 RESID 52 (L): N 120.317 120.317 119.896 0.421 RESID 52 (L): C 178.982 178.982 178.951 0.031 RESID 52 (L): CA 57.690 57.690 58.112 -0.422 RESID 52 (L): CB 39.442 39.442 41.735 -2.293 RESID 52 (L): H 8.039 8.039 8.294 -0.255 RESID 53 (N): N 118.163 118.163 117.435 0.728 RESID 53 (N): C 178.149 178.149 177.615 0.534 RESID 53 (N): CA 56.040 56.040 56.150 -0.110 RESID 53 (N): CB 36.716 36.716 38.459 -1.742 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.020 2.163 RESID 54 (T): C 177.093 177.093 176.852 0.241 RESID 54 (T): CA 66.747 66.747 66.840 -0.093 RESID 54 (T): CB 67.605 67.605 68.795 -1.190 RESID 54 (T): H 8.362 8.362 7.992 0.370 RESID 55 (M): N 120.374 120.374 120.280 0.094 RESID 55 (M): C 179.477 179.477 179.386 0.091 RESID 55 (M): CA 59.922 59.922 59.547 0.375 RESID 55 (M): CB 32.091 32.091 32.536 -0.445 RESID 55 (M): H 7.905 7.905 7.978 -0.073 RESID 56 (L): N 121.034 121.034 120.976 0.058 RESID 56 (L): C 178.977 178.977 179.083 -0.106 RESID 56 (L): CA 57.690 57.690 58.167 -0.477 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.525 8.525 8.053 0.472 RESID 57 (N): N 116.447 116.447 117.462 -1.015 RESID 57 (N): C 177.102 177.102 177.334 -0.232 RESID 57 (N): CA 54.773 54.773 56.328 -1.555 RESID 57 (N): CB 37.490 37.490 38.648 -1.158 RESID 57 (N): H 8.375 8.375 8.553 -0.178 RESID 58 (T): N 111.724 111.724 115.008 -3.284 RESID 58 (T): C 174.958 174.958 175.928 -0.970 RESID 58 (T): CA 63.653 63.653 65.274 -1.621 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.826 -0.343 RESID 59 (V): N 120.153 120.153 115.086 5.067 RESID 59 (V): C 175.994 175.994 176.990 -0.996 RESID 59 (V): CA 62.564 62.564 60.512 2.052 RESID 59 (V): CB 30.523 30.523 31.800 -1.277 RESID 59 (V): H 7.307 7.307 7.507 -0.200 RESID 60 (G): N 113.309 113.309 110.657 2.652 RESID 60 (G): C 174.472 174.472 175.301 -0.829 RESID 60 (G): CA 44.892 44.892 47.252 -2.360 RESID 60 (G): H 8.197 8.197 7.552 0.645 RESID 61 (G): N 108.981 108.981 108.481 0.500 RESID 61 (G): C 173.931 173.931 175.377 -1.446 RESID 61 (G): CA 44.938 44.938 46.002 -1.064 RESID 61 (G): H 8.205 8.205 8.381 -0.176 RESID 62 (H): N 119.423 119.423 122.172 -2.749 RESID 62 (H): CA 55.375 55.375 55.957 -0.582 RESID 62 (H): CB 28.338 28.338 27.712 0.626 RESID 62 (H): H 8.249 8.249 7.776 0.473 RESID 63 (Q): N 120.112 120.112 124.952 -4.840 RESID 63 (Q): C 178.619 178.619 177.538 1.081 RESID 63 (Q): CA 60.016 60.016 59.651 0.365 RESID 63 (Q): CB 27.470 27.470 28.939 -1.468 RESID 63 (Q): H 8.312 8.312 7.927 0.385 RESID 64 (A): N 122.070 122.070 121.942 0.128 RESID 64 (A): C 180.645 180.645 179.279 1.366 RESID 64 (A): CA 54.363 54.363 54.904 -0.541 RESID 64 (A): CB 16.830 16.830 17.950 -1.120 RESID 64 (A): H 8.646 8.646 8.453 0.193 RESID 65 (A): N 122.101 122.101 121.832 0.269 RESID 65 (A): C 179.165 179.165 179.221 -0.056 RESID 65 (A): CA 54.323 54.323 54.881 -0.558 RESID 65 (A): CB 17.403 17.403 18.423 -1.020 RESID 65 (A): H 7.938 7.938 8.213 -0.275 RESID 66 (M): N 115.922 115.922 118.940 -3.018 RESID 66 (M): C 179.437 179.437 178.048 1.389 RESID 66 (M): CA 56.210 56.210 58.985 -2.775 RESID 66 (M): CB 29.680 29.680 32.566 -2.886 RESID 66 (M): H 8.328 8.328 8.467 -0.139 RESID 67 (Q): N 120.598 120.598 119.307 1.291 RESID 67 (Q): C 178.374 178.374 178.192 0.182 RESID 67 (Q): CA 58.420 58.420 59.190 -0.770 RESID 67 (Q): CB 26.882 26.882 28.819 -1.937 RESID 67 (Q): H 8.174 8.174 8.231 -0.057 RESID 68 (M): N 119.693 119.693 118.704 0.989 RESID 68 (M): C 179.669 179.669 178.924 0.745 RESID 68 (M): CA 58.406 58.406 57.718 0.688 RESID 68 (M): CB 31.717 31.717 31.895 -0.178 RESID 68 (M): H 7.557 7.557 7.732 -0.175 RESID 69 (L): N 123.248 123.248 120.041 3.207 RESID 69 (L): C 178.454 178.454 178.928 -0.474 RESID 69 (L): CA 58.521 58.521 58.015 0.506 RESID 69 (L): CB 40.712 40.712 41.144 -0.432 RESID 69 (L): H 8.287 8.287 8.470 -0.183 RESID 70 (K): N 119.528 119.528 120.198 -0.670 RESID 70 (K): C 178.891 178.891 178.743 0.148 RESID 70 (K): CA 59.369 59.369 60.223 -0.854 RESID 70 (K): CB 30.800 30.800 32.256 -1.456 RESID 70 (K): H 8.306 8.306 8.348 -0.042 RESID 71 (E): N 119.059 119.059 117.770 1.289 RESID 71 (E): C 179.464 179.464 179.346 0.118 RESID 71 (E): CA 59.103 59.103 59.196 -0.093 RESID 71 (E): CB 28.395 28.395 29.225 -0.830 RESID 71 (E): H 8.163 8.163 7.931 0.232 RESID 72 (T): N 117.976 117.976 117.593 0.383 RESID 72 (T): C 175.916 175.916 176.449 -0.533 RESID 72 (T): CA 66.907 66.907 67.303 -0.396 RESID 72 (T): CB 68.163 68.163 68.740 -0.577 RESID 72 (T): H 7.794 7.794 7.725 0.069 RESID 73 (I): N 122.293 122.293 121.353 0.940 RESID 73 (I): C 176.844 176.844 177.582 -0.738 RESID 73 (I): CA 65.347 65.347 66.045 -0.698 RESID 73 (I): CB 37.020 37.020 37.893 -0.873 RESID 73 (I): H 8.260 8.260 8.505 -0.245 RESID 74 (N): N 116.956 116.956 117.638 -0.682 RESID 74 (N): C 178.642 178.642 177.446 1.196 RESID 74 (N): CA 55.588 55.588 56.544 -0.956 RESID 74 (N): CB 37.023 37.023 38.345 -1.322 RESID 74 (N): H 8.165 8.165 8.525 -0.360 RESID 75 (E): N 122.128 122.128 120.281 1.847 RESID 75 (E): C 179.549 179.549 178.645 0.904 RESID 75 (E): CA 58.896 58.896 59.298 -0.402 RESID 75 (E): CB 28.408 28.408 29.411 -1.003 RESID 75 (E): H 7.915 7.915 7.864 0.051 RESID 76 (E): N 120.857 120.857 118.716 2.141 RESID 76 (E): C 179.419 179.419 178.454 0.965 RESID 76 (E): CA 57.647 57.647 58.326 -0.679 RESID 76 (E): CB 26.078 26.078 28.383 -2.305 RESID 76 (E): H 8.090 8.090 8.098 -0.008 RESID 77 (A): N 124.318 124.318 121.288 3.030 RESID 77 (A): C 178.886 178.886 179.576 -0.690 RESID 77 (A): CA 54.437 54.437 54.872 -0.435 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.941 0.305 RESID 78 (A): N 119.667 119.667 120.171 -0.504 RESID 78 (A): C 181.374 181.374 180.221 1.153 RESID 78 (A): CA 54.261 54.261 54.678 -0.417 RESID 78 (A): CB 16.777 16.777 18.250 -1.473 RESID 78 (A): H 7.439 7.439 7.680 -0.241 RESID 79 (E): N 121.472 121.472 119.455 2.017 RESID 79 (E): C 178.435 178.435 178.320 0.115 RESID 79 (E): CA 58.099 58.099 58.801 -0.702 RESID 79 (E): CB 28.086 28.086 29.287 -1.201 RESID 79 (E): H 7.696 7.696 7.727 -0.031 RESID 80 (W): N 121.572 121.572 122.919 -1.347 RESID 80 (W): C 179.617 179.617 177.948 1.669 RESID 80 (W): CA 61.361 61.361 60.673 0.688 RESID 80 (W): CB 28.839 28.839 29.691 -0.852 RESID 80 (W): H 8.413 8.413 8.857 -0.444 RESID 81 (D): N 120.002 120.002 118.774 1.228 RESID 81 (D): C 178.558 178.558 178.364 0.194 RESID 81 (D): CA 57.136 57.136 56.867 0.269 RESID 81 (D): CB 38.951 38.951 40.373 -1.421 RESID 81 (D): H 8.161 8.161 8.169 -0.008 RESID 82 (R): N 121.010 121.010 118.672 2.338 RESID 82 (R): C 178.218 178.218 178.675 -0.457 RESID 82 (R): CA 58.773 58.773 58.199 0.574 RESID 82 (R): CB 29.605 29.605 30.002 -0.397 RESID 82 (R): H 7.766 7.766 7.396 0.370 RESID 83 (L): N 117.107 117.107 117.672 -0.565 RESID 83 (L): C 176.303 176.303 176.772 -0.469 RESID 83 (L): CA 54.728 54.728 56.474 -1.746 RESID 83 (L): CB 41.570 41.570 42.356 -0.786 RESID 83 (L): H 7.525 7.525 7.704 -0.179 RESID 84 (H): N 117.358 117.358 115.679 1.679 RESID 84 (H): CA 52.667 52.667 52.730 -0.063 RESID 84 (H): CB 26.492 26.492 28.763 -2.271 RESID 84 (H): H 7.603 7.603 7.712 -0.109 RESID 85 (P): C 177.121 177.121 176.661 0.460 RESID 85 (P): CA 62.693 62.693 62.450 0.242 RESID 85 (P): CB 30.970 30.970 32.249 -1.279 RESID 86 (V): N 121.059 121.059 119.987 1.072 RESID 86 (V): C 176.303 176.303 175.359 0.944 RESID 86 (V): CA 61.702 61.702 62.603 -0.901 RESID 86 (V): CB 31.957 31.957 32.200 -0.243 RESID 86 (V): H 8.126 8.126 8.244 -0.118 RESID 87 (H): N 125.415 125.415 125.502 -0.087 RESID 87 (H): CA 55.425 55.425 55.482 -0.057 RESID 87 (H): CB 29.192 29.192 30.787 -1.595 RESID 87 (H): H 8.746 8.746 8.428 0.318 RESID 88 (A): N 127.648 127.648 128.212 -0.564 RESID 88 (A): C 177.480 177.480 177.885 -0.405 RESID 88 (A): CA 51.855 51.855 52.549 -0.694 RESID 88 (A): CB 18.400 18.400 19.459 -1.058 RESID 88 (A): H 8.377 8.377 8.457 -0.080 RESID 89 (G): N 109.302 109.302 108.952 0.350 RESID 89 (G): C 171.236 171.236 172.937 -1.701 RESID 89 (G): CA 43.948 43.948 44.056 -0.108 RESID 89 (G): H 7.929 7.929 8.192 -0.263 RESID 90 (P): C 176.953 176.953 176.193 0.760 RESID 90 (P): CA 62.511 62.511 62.582 -0.071 RESID 90 (P): CB 31.228 31.228 32.480 -1.252 RESID 91 (I): N 122.181 122.181 122.084 0.097 RESID 91 (I): C 175.776 175.776 176.111 -0.335 RESID 91 (I): CA 59.711 59.711 59.745 -0.035 RESID 91 (I): CB 37.679 37.679 37.880 -0.201 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.580 0.166 RESID 92 (A): C 175.049 175.049 176.946 -1.897 RESID 92 (A): CA 50.054 50.054 50.918 -0.864 RESID 92 (A): CB 17.059 17.059 18.506 -1.447 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.173 0.992 RESID 93 (P): CA 63.580 63.580 64.467 -0.887 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.707 8.568 RESID 94 (G): C 174.269 174.269 173.920 0.349 RESID 94 (G): CA 44.895 44.895 44.944 -0.049 RESID 94 (G): H 8.610 8.610 8.145 0.465 RESID 95 (Q): N 120.052 120.052 118.503 1.549 RESID 95 (Q): C 175.195 175.195 175.143 0.052 RESID 95 (Q): CA 54.175 54.175 54.253 -0.078 RESID 95 (Q): CB 28.925 28.925 31.285 -2.360 RESID 95 (Q): H 7.785 7.785 7.894 -0.109 RESID 96 (M): N 121.572 121.572 120.268 1.304 RESID 96 (M): C 176.072 176.072 175.469 0.603 RESID 96 (M): CA 54.297 54.297 54.217 0.080 RESID 96 (M): CB 33.491 33.491 35.141 -1.650 RESID 96 (M): H 8.414 8.414 8.386 0.028 RESID 97 (R): N 123.907 123.907 126.855 -2.948 RESID 97 (R): C 174.875 174.875 175.847 -0.972 RESID 97 (R): CA 54.851 54.851 56.561 -1.710 RESID 97 (R): CB 29.102 29.102 31.456 -2.354 RESID 97 (R): H 8.664 8.664 8.576 0.088 RESID 98 (E): N 123.482 123.482 125.027 -1.545 RESID 98 (E): C 174.698 174.698 175.183 -0.485 RESID 98 (E): CA 53.830 53.830 54.871 -1.041 RESID 98 (E): CB 28.870 28.870 29.768 -0.898 RESID 98 (E): H 8.642 8.642 8.735 -0.093 RESID 99 (P): C 177.311 177.311 176.537 0.774 RESID 99 (P): CA 62.255 62.255 62.063 0.192 RESID 100 (R): N 122.208 122.208 120.592 1.616 RESID 100 (R): C 178.541 178.541 178.549 -0.008 RESID 100 (R): CA 52.801 52.801 55.151 -2.350 RESID 100 (R): CB 29.642 29.642 31.771 -2.129 RESID 100 (R): H 9.697 9.697 8.683 1.014 RESID 101 (G): N 117.170 117.170 109.286 7.884 RESID 101 (G): C 176.082 176.082 176.107 -0.025 RESID 101 (G): CA 48.020 48.020 47.389 0.631 RESID 101 (G): H 11.573 11.573 9.226 2.347 RESID 102 (S): N 115.094 115.094 115.579 -0.485 RESID 102 (S): C 176.937 176.937 175.825 1.112 RESID 102 (S): CA 60.434 60.434 61.154 -0.720 RESID 102 (S): CB 61.273 61.273 62.278 -1.005 RESID 102 (S): H 9.196 9.196 8.428 0.768 RESID 103 (D): N 123.328 123.328 123.790 -0.462 RESID 103 (D): C 179.792 179.792 178.077 1.715 RESID 103 (D): CA 56.436 56.436 57.041 -0.605 RESID 103 (D): CB 40.620 40.620 40.387 0.233 RESID 103 (D): H 7.310 7.310 7.358 -0.048 RESID 104 (I): N 126.102 126.102 119.041 7.061 RESID 104 (I): C 172.720 172.720 176.519 -3.799 RESID 104 (I): CA 65.307 65.307 64.012 1.295 RESID 104 (I): CB 35.733 35.733 37.452 -1.719 RESID 104 (I): H 7.372 7.372 7.465 -0.093 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.571 -0.324 RESID 105 (A): CA 50.100 50.100 51.627 -1.528 RESID 105 (A): CB 17.583 17.583 19.134 -1.551 RESID 105 (A): H 6.904 6.904 7.557 -0.653 RESID 106 (G): N 102.538 102.538 106.876 -4.338 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.742 -0.815 RESID 106 (G): H 6.898 6.898 7.271 -0.373 RESID 107 (T): N 113.544 113.544 114.896 -1.352 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.987 -1.471 RESID 107 (T): CB 68.163 68.163 68.909 -0.746 RESID 107 (T): H 8.163 8.163 7.928 0.235 RESID 108 (T): N 106.573 106.573 111.996 -5.423 RESID 108 (T): C 173.268 173.268 173.978 -0.710 RESID 108 (T): CA 60.605 60.605 61.753 -1.148 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 116.143 -3.607 RESID 109 (S): C 174.094 174.094 173.186 0.908 RESID 109 (S): CA 53.701 53.701 57.292 -3.591 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.919 -0.859 RESID 110 (T): N 113.004 113.004 116.840 -3.836 RESID 110 (T): C 175.876 175.876 175.454 0.422 RESID 110 (T): CA 59.162 59.162 61.652 -2.490 RESID 110 (T): CB 70.769 70.769 70.225 0.544 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.704 -2.737 RESID 111 (L): C 178.174 178.174 178.186 -0.012 RESID 111 (L): CA 56.860 56.860 58.272 -1.412 RESID 111 (L): CB 39.984 39.984 41.562 -1.578 RESID 111 (L): H 8.741 8.741 8.609 0.132 RESID 112 (Q): N 116.024 116.024 117.845 -1.821 RESID 112 (Q): C 179.694 179.694 177.926 1.768 RESID 112 (Q): CA 59.104 59.104 59.691 -0.588 RESID 112 (Q): CB 26.831 26.831 27.742 -0.911 RESID 112 (Q): H 8.081 8.081 8.734 -0.653 RESID 113 (E): N 121.141 121.141 118.638 2.503 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.355 -0.997 RESID 113 (E): CB 28.283 28.283 28.681 -0.398 RESID 113 (E): H 7.593 7.593 8.477 -0.884 RESID 114 (Q): N 118.198 118.198 119.580 -1.382 RESID 114 (Q): C 178.242 178.242 178.771 -0.529 RESID 114 (Q): CA 59.583 59.583 59.372 0.211 RESID 114 (Q): CB 26.944 26.944 28.919 -1.975 RESID 114 (Q): H 7.933 7.933 8.205 -0.272 RESID 115 (I): N 118.448 118.448 120.022 -1.574 RESID 115 (I): C 179.560 179.560 178.157 1.403 RESID 115 (I): CA 65.155 65.155 64.948 0.207 RESID 115 (I): CB 37.279 37.279 37.709 -0.430 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.989 3.313 RESID 116 (G): C 176.050 176.050 176.779 -0.729 RESID 116 (G): CA 46.771 46.771 46.914 -0.143 RESID 116 (G): H 8.091 8.091 8.213 -0.122 RESID 117 (W): N 121.876 121.876 123.459 -1.583 RESID 117 (W): C 178.942 178.942 178.243 0.699 RESID 117 (W): CA 61.621 61.621 59.704 1.917 RESID 117 (W): CB 26.857 26.857 29.307 -2.450 RESID 117 (W): H 8.199 8.199 8.038 0.161 RESID 118 (M): N 116.528 116.528 117.691 -1.163 RESID 118 (M): C 177.384 177.384 177.261 0.123 RESID 118 (M): CA 59.275 59.275 58.837 0.438 RESID 118 (M): CB 33.959 33.959 33.041 0.918 RESID 118 (M): H 8.442 8.442 8.344 0.098 RESID 119 (T): N 105.036 105.036 109.346 -4.310 RESID 119 (T): C 173.698 173.698 174.462 -0.764 RESID 119 (T): CA 60.667 60.667 61.493 -0.826 RESID 119 (T): CB 69.513 69.513 69.636 -0.123 RESID 119 (T): H 7.840 7.840 7.842 -0.002 RESID 120 (H): N 123.828 123.828 123.728 0.100 RESID 120 (H): CA 56.865 56.865 57.155 -0.290 RESID 120 (H): CB 28.064 28.064 31.163 -3.099 RESID 120 (H): H 7.160 7.160 7.759 -0.599 RESID 121 (N): N 119.862 119.862 120.558 -0.696 RESID 121 (N): C 172.676 172.676 173.948 -1.272 RESID 121 (N): CA 48.832 48.832 51.231 -2.399 RESID 121 (N): CB 39.097 39.097 38.423 0.674 RESID 121 (N): H 7.310 7.310 7.727 -0.417 RESID 123 (P): C 177.534 177.534 176.296 1.238 RESID 123 (P): CA 63.741 63.741 63.257 0.484 RESID 123 (P): CB 31.775 31.775 32.219 -0.444 RESID 124 (I): N 122.925 122.925 122.344 0.581 RESID 124 (I): C 176.283 176.283 174.700 1.583 RESID 124 (I): CA 58.730 58.730 58.052 0.678 RESID 124 (I): CB 37.233 37.233 38.394 -1.161 RESID 124 (I): H 8.174 8.174 8.552 -0.378 RESID 125 (P): C 176.868 176.868 176.951 -0.083 RESID 125 (P): CA 62.385 62.385 61.997 0.388 RESID 125 (P): CB 27.782 27.782 30.039 -2.257 RESID 126 (V): N 116.272 116.272 119.091 -2.819 RESID 126 (V): C 176.584 176.584 177.214 -0.630 RESID 126 (V): CA 65.369 65.369 65.541 -0.172 RESID 126 (V): CB 29.835 29.835 30.657 -0.822 RESID 126 (V): H 8.968 8.968 8.041 0.927 RESID 127 (G): N 106.453 106.453 108.278 -1.825 RESID 127 (G): C 174.703 174.703 175.622 -0.919 RESID 127 (G): CA 46.759 46.759 47.239 -0.480 RESID 127 (G): H 7.649 7.649 8.352 -0.703 RESID 128 (E): N 121.659 121.659 122.040 -0.381 RESID 128 (E): C 179.564 179.564 178.780 0.784 RESID 128 (E): CA 57.803 57.803 58.960 -1.157 RESID 128 (E): CB 28.427 28.427 29.476 -1.049 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.082 1.437 RESID 129 (I): C 176.160 176.160 177.307 -1.147 RESID 129 (I): CA 64.796 64.796 64.947 -0.151 RESID 129 (I): CB 37.048 37.048 37.558 -0.510 RESID 129 (I): H 7.994 7.994 7.932 0.062 RESID 130 (Y): N 117.160 117.160 119.459 -2.299 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.169 55.169 59.820 -4.651 RESID 130 (Y): CB 35.832 35.832 37.791 -1.958 RESID 130 (Y): H 7.161 7.161 7.631 -0.470 RESID 131 (K): N 116.788 116.788 119.498 -2.710 RESID 131 (K): C 177.725 177.725 178.563 -0.838 RESID 131 (K): CA 59.987 59.987 59.758 0.230 RESID 131 (K): CB 31.065 31.065 32.152 -1.087 RESID 131 (K): H 7.892 7.892 7.810 0.082 RESID 132 (R): N 118.026 118.026 119.631 -1.605 RESID 132 (R): C 179.174 179.174 178.733 0.441 RESID 132 (R): CA 59.443 59.443 59.553 -0.111 RESID 132 (R): CB 28.352 28.352 30.011 -1.659 RESID 132 (R): H 7.443 7.443 7.766 -0.323 RESID 133 (W): N 122.221 122.221 118.567 3.654 RESID 133 (W): C 178.412 178.412 178.951 -0.539 RESID 133 (W): CA 57.964 57.964 58.848 -0.884 RESID 133 (W): CB 28.473 28.473 28.596 -0.123 RESID 133 (W): H 7.838 7.838 7.540 0.298 RESID 134 (I): N 119.651 119.651 120.006 -0.355 RESID 134 (I): C 178.206 178.206 178.263 -0.057 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.458 -0.559 RESID 134 (I): H 8.356 8.356 7.909 0.447 RESID 135 (I): N 121.563 121.563 120.012 1.551 RESID 135 (I): C 178.458 178.458 178.081 0.377 RESID 135 (I): CA 65.746 65.746 65.365 0.381 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.123 0.598 RESID 136 (L): N 122.910 122.910 120.908 2.002 RESID 136 (L): C 180.667 180.667 178.834 1.833 RESID 136 (L): CA 58.362 58.362 58.034 0.328 RESID 136 (L): CB 40.278 40.278 41.370 -1.091 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.300 108.300 106.771 1.529 RESID 137 (G): C 175.559 175.559 176.133 -0.574 RESID 137 (G): CA 47.114 47.114 47.155 -0.041 RESID 137 (G): H 8.104 8.104 7.990 0.114 RESID 138 (L): N 123.101 123.101 122.547 0.554 RESID 138 (L): C 178.850 178.850 178.640 0.210 RESID 138 (L): CA 57.568 57.568 57.748 -0.180 RESID 138 (L): CB 40.986 40.986 41.584 -0.598 RESID 138 (L): H 9.333 9.333 8.325 1.008 RESID 139 (N): N 117.852 117.852 117.648 0.204 RESID 139 (N): C 177.742 177.742 177.358 0.384 RESID 139 (N): CA 56.533 56.533 56.520 0.013 RESID 139 (N): CB 38.540 38.540 38.348 0.192 RESID 139 (N): H 8.600 8.600 8.317 0.283 RESID 140 (K): N 119.693 119.693 120.540 -0.847 RESID 140 (K): C 178.941 178.941 179.060 -0.119 RESID 140 (K): CA 59.532 59.532 58.469 1.063 RESID 140 (K): CB 31.590 31.590 31.988 -0.398 RESID 140 (K): H 7.498 7.498 7.558 -0.060 RESID 141 (I): N 120.496 120.496 120.490 0.006 RESID 141 (I): C 178.242 178.242 177.531 0.711 RESID 141 (I): CA 64.715 64.715 65.563 -0.848 RESID 141 (I): CB 37.361 37.361 38.060 -0.699 RESID 141 (I): H 7.830 7.830 7.838 -0.008 RESID 142 (V): N 118.907 118.907 121.029 -2.122 RESID 142 (V): C 178.837 178.837 177.882 0.955 RESID 142 (V): CA 65.073 65.073 65.991 -0.918 RESID 142 (V): CB 30.815 30.815 32.019 -1.204 RESID 142 (V): H 8.405 8.405 8.221 0.184 RESID 143 (R): N 118.053 118.053 117.068 0.985 RESID 143 (R): C 177.905 177.905 178.148 -0.243 RESID 143 (R): CA 57.985 57.985 58.734 -0.749 RESID 143 (R): CB 29.022 29.022 30.451 -1.429 RESID 143 (R): H 7.497 7.497 8.079 -0.582 RESID 144 (M): N 117.938 117.938 118.278 -0.340 RESID 144 (M): C 177.038 177.038 177.298 -0.260 RESID 144 (M): CA 57.002 57.002 58.520 -1.518 RESID 144 (M): CB 31.937 31.937 33.507 -1.570 RESID 144 (M): H 7.794 7.794 7.636 0.158 RESID 145 (Y): N 117.996 117.996 120.390 -2.394 RESID 145 (Y): C 175.823 175.823 173.596 2.227 RESID 145 (Y): CA 58.392 58.392 57.139 1.253 RESID 145 (Y): CB 38.055 38.055 37.182 0.873 RESID 145 (Y): H 7.957 7.957 7.964 -0.007 RESID 146 (S): N 117.703 117.703 115.850 1.853 RESID 146 (S): CA 55.843 55.843 54.501 1.342 RESID 146 (S): CB 62.819 62.819 64.753 -1.934 RESID 146 (S): H 7.816 7.816 7.426 0.390 RESID 147 (P): C 177.307 177.307 176.638 0.669 RESID 147 (P): CA 62.982 62.982 64.081 -1.099 RESID 147 (P): CB 31.105 31.105 32.213 -1.108 RESID 148 (T): N 114.189 114.189 107.371 6.818 RESID 148 (T): C 174.384 174.384 173.177 1.207 RESID 148 (T): CA 61.754 61.754 60.494 1.260 RESID 148 (T): CB 69.126 69.126 71.304 -2.178 RESID 148 (T): H 8.243 8.243 7.593 0.650 RESID 149 (S): N 118.039 118.039 116.741 1.298 RESID 149 (S): C 176.049 176.049 173.308 2.741 RESID 149 (S): CA 57.084 57.084 58.794 -1.710 RESID 149 (S): CB 63.773 63.773 63.414 0.359 RESID 149 (S): H 8.209 8.209 8.624 -0.415 RESID 150 (I): N 123.218 123.218 122.204 1.014 RESID 150 (I): C 175.838 175.838 175.723 0.115 RESID 150 (I): CA 61.409 61.409 61.812 -0.403 RESID 150 (I): CB 37.304 37.304 38.013 -0.709 RESID 150 (I): H 8.462 8.462 8.049 0.413 RESID 151 (L): N 120.025 120.025 123.721 -3.696 RESID 151 (L): C 177.716 177.716 176.484 1.232 RESID 151 (L): CA 56.064 56.064 57.594 -1.530 RESID 151 (L): CB 40.557 40.557 41.379 -0.822 RESID 151 (L): H 7.571 7.571 8.095 -0.524 RESID 152 (D): N 116.908 116.908 112.980 3.928 RESID 152 (D): C 175.895 175.895 175.669 0.226 RESID 152 (D): CA 53.746 53.746 53.110 0.636 RESID 152 (D): CB 41.286 41.286 40.112 1.174 RESID 152 (D): H 7.630 7.630 8.337 -0.707 RESID 153 (I): N 122.319 122.319 123.935 -1.616 RESID 153 (I): C 173.853 173.853 174.778 -0.925 RESID 153 (I): CA 59.638 59.638 60.859 -1.221 RESID 153 (I): CB 34.747 34.747 35.810 -1.063 RESID 153 (I): H 7.403 7.403 7.568 -0.165 RESID 154 (R): N 124.387 124.387 126.450 -2.063 RESID 154 (R): C 175.827 175.827 175.080 0.747 RESID 154 (R): CA 53.765 53.765 54.039 -0.275 RESID 154 (R): CB 31.680 31.680 32.812 -1.132 RESID 154 (R): H 8.139 8.139 7.906 0.233 RESID 155 (Q): N 127.249 127.249 125.719 1.530 RESID 155 (Q): C 177.138 177.138 176.261 0.877 RESID 155 (Q): CA 55.402 55.402 56.222 -0.820 RESID 155 (Q): CB 26.369 26.369 29.038 -2.669 RESID 155 (Q): H 7.672 7.672 7.680 -0.008 RESID 156 (G): N 116.938 116.938 113.556 3.382 RESID 156 (G): C 173.487 173.487 174.873 -1.386 RESID 156 (G): CA 44.636 44.636 43.382 1.254 RESID 156 (G): H 9.758 9.758 8.959 0.799 RESID 157 (P): C 177.032 177.032 177.402 -0.370 RESID 157 (P): CA 65.230 65.230 64.680 0.550 RESID 157 (P): CB 29.734 29.734 32.171 -2.437 RESID 158 (K): N 115.461 115.461 117.224 -1.763 RESID 158 (K): C 175.647 175.647 175.745 -0.098 RESID 158 (K): CA 53.583 53.583 55.140 -1.557 RESID 158 (K): CB 31.253 31.253 33.092 -1.839 RESID 158 (K): H 8.450 8.450 8.014 0.436 RESID 159 (E): N 126.095 126.095 122.041 4.054 RESID 159 (E): C 174.613 174.613 174.757 -0.144 RESID 159 (E): CA 53.043 53.043 53.706 -0.663 RESID 159 (E): CB 30.960 30.960 30.262 0.698 RESID 159 (E): H 6.953 6.953 7.575 -0.622 RESID 160 (P): C 177.565 177.565 176.969 0.596 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.906 3.381 RESID 161 (F): C 176.802 176.802 176.926 -0.124 RESID 161 (F): CA 62.535 62.535 62.390 0.145 RESID 161 (F): CB 38.448 38.448 39.761 -1.313 RESID 161 (F): H 9.394 9.394 9.168 0.226 RESID 162 (R): N 116.012 116.012 117.505 -1.493 RESID 162 (R): C 177.306 177.306 177.808 -0.502 RESID 162 (R): CA 59.309 59.309 59.100 0.209 RESID 162 (R): CB 28.973 28.973 29.007 -0.034 RESID 162 (R): H 8.971 8.971 8.283 0.688 RESID 163 (D): N 119.311 119.311 120.280 -0.969 RESID 163 (D): C 178.200 178.200 177.699 0.501 RESID 163 (D): CA 56.674 56.674 56.534 0.140 RESID 163 (D): CB 39.404 39.404 40.750 -1.346 RESID 163 (D): H 6.904 6.904 7.733 -0.829 RESID 164 (Y): N 124.751 124.751 121.802 2.949 RESID 164 (Y): C 175.827 175.827 177.617 -1.790 RESID 164 (Y): CA 59.022 59.022 60.895 -1.873 RESID 164 (Y): CB 37.334 37.334 38.224 -0.890 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.891 1.560 RESID 165 (V): C 177.809 177.809 177.709 0.100 RESID 165 (V): CA 65.890 65.890 66.813 -0.923 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.982 0.217 RESID 166 (D): N 117.911 117.911 119.447 -1.536 RESID 166 (D): C 178.810 178.810 178.604 0.206 RESID 166 (D): CA 57.211 57.211 57.400 -0.189 RESID 166 (D): CB 40.419 40.419 40.595 -0.176 RESID 166 (D): H 7.436 7.436 7.764 -0.328 RESID 167 (R): N 119.417 119.417 119.473 -0.056 RESID 167 (R): C 178.956 178.956 178.867 0.089 RESID 167 (R): CA 59.500 59.500 58.995 0.505 RESID 167 (R): CB 29.748 29.748 29.875 -0.127 RESID 167 (R): H 7.846 7.846 7.913 -0.067 RESID 168 (F): N 124.802 124.802 121.669 3.133 RESID 168 (F): C 177.173 177.173 177.022 0.151 RESID 168 (F): CA 61.738 61.738 61.905 -0.167 RESID 168 (F): CB 38.397 38.397 38.773 -0.376 RESID 168 (F): H 8.937 8.937 8.581 0.356 RESID 169 (Y): N 116.773 116.773 119.522 -2.749 RESID 169 (Y): C 178.933 178.933 177.338 1.595 RESID 169 (Y): CA 62.795 62.795 61.808 0.987 RESID 169 (Y): CB 36.463 36.463 38.598 -2.135 RESID 169 (Y): H 8.588 8.588 8.722 -0.134 RESID 170 (K): N 121.137 121.137 119.606 1.531 RESID 170 (K): C 179.460 179.460 178.975 0.485 RESID 170 (K): CA 59.469 59.469 59.872 -0.403 RESID 170 (K): CB 31.416 31.416 32.322 -0.906 RESID 170 (K): H 8.188 8.188 8.349 -0.161 RESID 171 (T): N 117.164 117.164 115.962 1.202 RESID 171 (T): C 175.757 175.757 176.193 -0.436 RESID 171 (T): CA 65.985 65.985 66.176 -0.191 RESID 171 (T): CB 67.866 67.866 68.670 -0.804 RESID 171 (T): H 7.593 7.593 7.910 -0.317 RESID 172 (L): N 122.652 122.652 122.433 0.219 RESID 172 (L): C 178.272 178.272 177.900 0.372 RESID 172 (L): CA 57.093 57.093 57.572 -0.479 RESID 172 (L): CB 41.061 41.061 41.451 -0.390 RESID 172 (L): H 7.822 7.822 8.041 -0.219 RESID 173 (R): N 116.836 116.836 117.871 -1.035 RESID 173 (R): C 177.861 177.861 177.635 0.226 RESID 173 (R): CA 57.454 57.454 58.273 -0.819 RESID 173 (R): CB 28.836 28.836 29.746 -0.910 RESID 173 (R): H 7.868 7.868 7.896 -0.028 RESID 174 (A): N 122.072 122.072 118.868 3.204 RESID 174 (A): C 178.754 178.754 177.229 1.525 RESID 174 (A): CA 53.140 53.140 52.342 0.798 RESID 174 (A): CB 17.696 17.696 19.129 -1.433 RESID 174 (A): H 7.502 7.502 7.260 0.242 RESID 175 (E): N 118.608 118.608 119.743 -1.135 RESID 175 (E): CA 56.862 56.862 55.108 1.754 RESID 175 (E): CB 29.061 29.061 30.526 -1.465 RESID 175 (E): H 7.891 7.891 7.364 0.527 RESID 176 (Q): C 176.010 176.010 174.292 1.718 RESID 176 (Q): CA 55.871 55.871 54.724 1.147 RESID 176 (Q): CB 27.612 27.612 27.404 0.208 RESID 177 (A): N 123.211 123.211 125.002 -1.791 RESID 177 (A): C 177.935 177.935 176.312 1.623 RESID 177 (A): CA 52.492 52.492 50.756 1.736 RESID 177 (A): CB 18.267 18.267 21.119 -2.852 RESID 177 (A): H 7.910 7.910 7.590 0.320 RESID 178 (S): N 114.405 114.405 114.387 0.018 RESID 178 (S): C 174.829 174.829 176.454 -1.625 RESID 178 (S): CA 57.818 57.818 58.077 -0.259 RESID 178 (S): CB 63.324 63.324 64.421 -1.097 RESID 178 (S): H 8.050 8.050 8.441 -0.391 RESID 179 (Q): N 121.601 121.601 122.692 -1.091 RESID 179 (Q): CA 56.477 56.477 59.230 -2.753 RESID 179 (Q): CB 28.612 28.612 28.686 -0.074 RESID 179 (Q): H 8.387 8.387 8.943 -0.556 RESID 182 (K): C 177.038 177.038 178.840 -1.802 RESID 183 (N): N 119.440 119.440 118.919 0.521 RESID 183 (N): C 175.535 175.535 177.103 -1.568 RESID 183 (N): CA 53.510 53.510 56.066 -2.556 RESID 183 (N): CB 38.063 38.063 38.289 -0.226 RESID 183 (N): H 8.361 8.361 8.313 0.048 RESID 184 (A): N 123.874 123.874 122.133 1.741 RESID 184 (A): C 178.395 178.395 179.463 -1.068 RESID 184 (A): CA 53.252 53.252 55.096 -1.844 RESID 184 (A): CB 18.013 18.013 18.304 -0.291 RESID 184 (A): H 8.113 8.113 7.633 0.480 RESID 185 (A): N 122.374 122.374 121.260 1.114 RESID 185 (A): C 179.011 179.011 179.396 -0.385 RESID 185 (A): CA 52.991 52.991 55.594 -2.603 RESID 185 (A): CB 17.509 17.509 18.458 -0.949 RESID 185 (A): H 8.228 8.228 7.862 0.366 RESID 186 (T): N 114.868 114.868 111.392 3.476 RESID 186 (T): C 175.524 175.524 176.593 -1.069 RESID 186 (T): CA 64.805 64.805 65.906 -1.101 RESID 186 (T): CB 68.599 68.599 68.817 -0.218 RESID 186 (T): H 8.065 8.065 8.019 0.046 RESID 187 (E): N 120.429 120.429 121.078 -0.649 RESID 187 (E): C 177.966 177.966 177.782 0.184 RESID 187 (E): CA 59.121 59.121 58.632 0.489 RESID 187 (E): CB 28.388 28.388 30.297 -1.909 RESID 187 (E): H 8.501 8.501 8.159 0.342 RESID 188 (T): N 113.138 113.138 110.005 3.133 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 63.374 1.144 RESID 188 (T): CB 68.412 68.412 70.465 -2.053 RESID 188 (T): H 7.655 7.655 8.187 -0.532 RESID 189 (L): N 123.675 123.675 124.835 -1.160 RESID 189 (L): C 177.464 177.464 177.723 -0.259 RESID 189 (L): CA 57.020 57.020 57.943 -0.923 RESID 189 (L): CB 41.061 41.061 41.756 -0.695 RESID 189 (L): H 7.774 7.774 7.783 -0.009 RESID 190 (L): N 119.986 119.986 119.358 0.628 RESID 190 (L): C 180.380 180.380 177.886 2.494 RESID 190 (L): CA 57.020 57.020 57.353 -0.333 RESID 190 (L): CB 40.622 40.622 41.238 -0.616 RESID 190 (L): H 7.555 7.555 7.637 -0.082 RESID 191 (V): N 117.204 117.204 114.621 2.583 RESID 191 (V): C 177.419 177.419 178.818 -1.399 RESID 191 (V): CA 65.633 65.633 65.388 0.245 RESID 191 (V): CB 30.956 30.956 31.710 -0.754 RESID 191 (V): H 7.362 7.362 7.447 -0.085 RESID 192 (Q): N 117.410 117.410 121.408 -3.998 RESID 192 (Q): C 177.688 177.688 177.697 -0.009 RESID 192 (Q): CA 58.390 58.390 58.568 -0.178 RESID 192 (Q): CB 27.993 27.993 28.628 -0.635 RESID 192 (Q): H 7.833 7.833 8.574 -0.741 RESID 193 (N): N 115.828 115.828 115.302 0.526 RESID 193 (N): C 174.885 174.885 173.976 0.909 RESID 193 (N): CA 52.412 52.412 52.796 -0.384 RESID 193 (N): CB 37.762 37.762 39.216 -1.454 RESID 193 (N): H 7.754 7.754 8.448 -0.694 RESID 194 (A): N 124.973 124.973 122.620 2.353 RESID 194 (A): C 175.707 175.707 176.790 -1.083 RESID 194 (A): CA 51.299 51.299 51.937 -0.638 RESID 194 (A): CB 17.899 17.899 19.623 -1.724 RESID 194 (A): H 7.223 7.223 7.478 -0.255 RESID 195 (N): N 119.681 119.681 119.737 -0.056 RESID 195 (N): C 172.979 172.979 175.367 -2.388 RESID 195 (N): CA 50.977 50.977 52.230 -1.253 RESID 195 (N): CB 34.826 34.826 37.670 -2.844 RESID 195 (N): H 8.998 8.998 8.262 0.736 RESID 196 (P): C 178.957 178.957 178.178 0.779 RESID 196 (P): CA 66.313 66.313 66.035 0.278 RESID 196 (P): CB 31.188 31.188 31.799 -0.612 RESID 197 (D): N 115.972 115.972 116.239 -0.267 RESID 197 (D): C 179.114 179.114 178.267 0.847 RESID 197 (D): CA 56.882 56.882 56.289 0.593 RESID 197 (D): CB 40.323 40.323 40.731 -0.408 RESID 197 (D): H 7.626 7.626 9.190 -1.564 RESID 198 (C): N 116.920 116.920 120.013 -3.093 RESID 198 (C): C 176.548 176.548 176.003 0.545 RESID 198 (C): CA 63.112 63.112 61.542 1.569 RESID 198 (C): CB 27.065 27.065 27.727 -0.662 RESID 198 (C): H 8.484 8.484 7.992 0.492 RESID 199 (K): N 122.047 122.047 121.166 0.881 RESID 199 (K): C 178.115 178.115 178.576 -0.461 RESID 199 (K): CA 60.964 60.964 60.107 0.857 RESID 199 (K): CB 31.374 31.374 32.385 -1.011 RESID 199 (K): H 9.403 9.403 8.599 0.804 RESID 200 (T): N 113.368 113.368 112.645 0.723 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.763 0.456 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.412 -1.240 RESID 202 (L): C 180.658 180.658 178.976 1.682 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.434 -0.446 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.404 0.960 RESID 203 (K): C 178.347 178.347 177.098 1.249 RESID 203 (K): CA 58.297 58.297 57.903 0.394 RESID 203 (K): CB 30.704 30.704 32.575 -1.871 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.032 -0.523 RESID 204 (A): C 178.811 178.811 177.611 1.200 RESID 204 (A): CA 52.929 52.929 51.785 1.144 RESID 204 (A): CB 17.493 17.493 19.329 -1.836 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.262 -1.696 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.806 -1.410 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.534 -2.557 RESID 206 (G): C 171.732 171.732 175.019 -3.287 RESID 206 (G): CA 43.912 43.912 44.319 -0.407 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.598 0.505 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 109.990 109.990 106.982 3.008 RESID 208 (G): C 174.548 174.548 173.581 0.967 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 124.951 -1.280 RESID 209 (A): C 177.737 177.737 177.471 0.266 RESID 209 (A): CA 52.003 52.003 52.449 -0.446 RESID 209 (A): CB 18.649 18.649 19.460 -0.811 RESID 209 (A): H 7.060 7.060 7.812 -0.752 RESID 210 (T): N 113.573 113.573 118.845 -5.272 RESID 210 (T): C 175.876 175.876 175.931 -0.055 RESID 210 (T): CA 59.969 59.969 61.235 -1.266 RESID 210 (T): CB 70.921 70.921 70.063 0.858 RESID 210 (T): H 8.509 8.509 7.842 0.667 RESID 211 (L): N 122.818 122.818 125.311 -2.493 RESID 211 (L): C 179.156 179.156 178.387 0.769 RESID 211 (L): CA 57.717 57.717 58.504 -0.787 RESID 211 (L): CB 40.094 40.094 41.640 -1.546 RESID 211 (L): H 8.808 8.808 8.771 0.037 RESID 212 (E): N 117.954 117.954 118.423 -0.469 RESID 212 (E): C 179.562 179.562 178.991 0.571 RESID 212 (E): CA 59.912 59.912 60.083 -0.171 RESID 212 (E): CB 28.175 28.175 28.827 -0.652 RESID 212 (E): H 8.486 8.486 8.949 -0.463 RESID 213 (E): N 120.923 120.923 119.167 1.756 RESID 213 (E): C 180.145 180.145 179.218 0.927 RESID 213 (E): CA 59.008 59.008 59.332 -0.324 RESID 213 (E): CB 28.702 28.702 29.324 -0.622 RESID 213 (E): H 7.686 7.686 7.444 0.242 RESID 214 (M): N 120.367 120.367 119.085 1.282 RESID 214 (M): C 177.479 177.479 178.406 -0.927 RESID 214 (M): CA 59.799 59.799 59.778 0.021 RESID 214 (M): CB 32.189 32.189 32.686 -0.497 RESID 214 (M): H 8.438 8.438 8.442 -0.004 RESID 215 (M): N 117.265 117.265 119.309 -2.044 RESID 215 (M): C 179.727 179.727 178.184 1.543 RESID 215 (M): CA 58.940 58.940 58.530 0.410 RESID 215 (M): CB 31.807 31.807 32.084 -0.277 RESID 215 (M): H 8.680 8.680 8.410 0.270 RESID 216 (T): N 117.065 117.065 115.006 2.059 RESID 216 (T): C 176.723 176.723 177.066 -0.343 RESID 216 (T): CA 66.075 66.075 66.483 -0.408 RESID 216 (T): CB 68.120 68.120 68.754 -0.634 RESID 216 (T): H 8.238 8.238 8.035 0.203 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.440 -0.012 RESID 217 (A): CB 18.026 18.026 18.527 -0.501 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.314 -4.996 RESID 218 (C): C 175.569 175.569 174.063 1.506 RESID 218 (C): CA 59.945 59.945 57.882 2.063 RESID 218 (C): CB 27.627 27.627 28.198 -0.571 RESID 218 (C): H 7.318 7.318 7.660 -0.342 RESID 219 (Q): N 122.549 122.549 121.552 0.997 RESID 219 (Q): C 176.515 176.515 176.311 0.204 RESID 219 (Q): CA 57.863 57.863 57.321 0.542 RESID 219 (Q): CB 27.685 27.685 28.918 -1.233 RESID 219 (Q): H 7.437 7.437 7.433 0.004 RESID 220 (G): N 110.115 110.115 113.988 -3.873 RESID 220 (G): C 174.546 174.546 174.038 0.508 RESID 220 (G): CA 44.931 44.931 45.425 -0.494 RESID 220 (G): H 8.555 8.555 8.704 -0.149 N HA C CA CB H RESID 3 (V): -0.376 ----- -0.292 -1.859 -2.168 -0.116 RESID 4 (Q): 0.684 ----- 1.040 0.153 -0.814 -0.254 RESID 5 (N): 0.990 ----- 0.024 -3.445 -0.941 0.039 RESID 6 (L): -2.897 ----- 1.359 -0.235 -1.434 -0.469 RESID 7 (Q): -1.567 ----- -0.080 0.242 -0.511 -0.454 RESID 8 (G): 0.641 ----- 0.246 -0.066 ----- 0.465 RESID 9 (Q): 1.042 ----- -0.328 -1.194 -0.665 -0.182 RESID 10 (M): -1.521 ----- -0.064 -0.595 -0.668 -0.214 RESID 11 (V): -3.585 ----- 0.018 0.255 -1.670 0.052 RESID 12 (H): -1.535 ----- ----- 1.355 0.902 0.179 RESID 13 (Q): -0.923 ----- 0.187 -0.230 0.656 0.062 RESID 14 (A): -2.408 ----- 0.195 -0.607 -1.508 0.116 RESID 15 (I): -0.353 ----- -1.879 -0.285 -0.681 -0.280 RESID 16 (S): 1.223 ----- -0.004 -0.867 -1.180 -0.026 RESID 17 (P): ----- ----- 0.614 -0.381 -0.709 ----- RESID 18 (R): -0.042 ----- 0.697 -0.154 -0.579 0.249 RESID 19 (T): 1.121 ----- -0.754 -1.125 -0.719 0.228 RESID 20 (L): 0.035 ----- -0.286 -0.771 -1.269 -0.458 RESID 21 (N): -1.268 ----- -0.106 -0.928 -0.548 0.181 RESID 22 (A): -1.220 ----- ----- -0.690 -0.721 -0.342 RESID 23 (W): ----- ----- -2.205 -2.086 -0.549 ----- RESID 24 (V): 0.085 ----- 0.428 0.024 -0.545 0.088 RESID 25 (K): -3.459 ----- 0.061 -1.034 -1.536 0.176 RESID 26 (V): ----- ----- -0.366 -1.184 ----- ----- RESID 27 (V): 1.648 ----- 1.240 -0.843 -0.921 -0.147 RESID 28 (E): 1.013 ----- -0.638 -0.500 -0.544 0.600 RESID 29 (E): -2.137 ----- -0.364 -0.068 -0.352 -0.031 RESID 30 (K): -4.136 ----- 0.967 0.890 1.521 -0.006 RESID 31 (A): 0.070 ----- -3.079 -2.056 -1.750 0.406 RESID 32 (F): 0.016 ----- 0.406 2.894 -1.453 -0.181 RESID 33 (S): -5.201 ----- -1.180 -0.368 0.217 -0.362 RESID 34 (P): ----- ----- 0.173 0.335 -1.006 ----- RESID 35 (E): 0.464 ----- -1.169 -0.716 0.247 -0.259 RESID 36 (V): -2.535 ----- -1.174 -1.512 -0.544 0.156 RESID 37 (I): -0.956 ----- 0.405 0.023 -1.432 -0.088 RESID 38 (P): ----- ----- 1.343 -1.053 -1.765 ----- RESID 39 (M): -0.807 ----- -1.083 -0.121 -0.809 -0.589 RESID 40 (F): -0.090 ----- 1.434 -0.154 -1.233 -0.142 RESID 41 (S): 0.235 ----- 0.345 1.135 ----- 0.326 RESID 42 (A): -0.291 ----- 0.117 -0.283 -1.460 0.273 RESID 44 (S): 0.256 ----- 0.546 -0.050 -0.262 -0.203 RESID 45 (E): 1.944 ----- 0.556 0.204 -1.246 -0.178 RESID 46 (G): 3.530 ----- 0.557 0.173 ----- 0.635 RESID 47 (A): -4.611 ----- 1.176 0.674 -0.144 -0.091 RESID 48 (T): -6.565 ----- -0.084 -0.764 0.482 0.688 RESID 49 (P): ----- ----- -1.566 0.447 -1.926 ----- RESID 50 (Q): -0.871 ----- 0.944 0.670 0.064 -0.013 RESID 51 (D): 0.073 ----- -0.800 -0.085 0.168 0.245 RESID 52 (L): 0.421 ----- 0.031 -0.422 -2.293 -0.255 RESID 53 (N): 0.728 ----- 0.534 -0.110 -1.742 0.222 RESID 54 (T): 2.163 ----- 0.241 -0.093 -1.190 0.370 RESID 55 (M): 0.094 ----- 0.091 0.375 -0.445 -0.073 RESID 56 (L): 0.058 ----- -0.106 -0.477 -1.185 0.472 RESID 57 (N): -1.015 ----- -0.232 -1.555 -1.158 -0.178 RESID 58 (T): -3.284 ----- -0.970 -1.621 -0.151 -0.343 RESID 59 (V): 5.067 ----- -0.996 2.052 -1.277 -0.200 RESID 60 (G): 2.652 ----- -0.829 -2.360 ----- 0.645 RESID 61 (G): 0.500 ----- -1.446 -1.064 ----- -0.176 RESID 62 (H): -2.749 ----- ----- -0.582 0.626 0.473 RESID 63 (Q): -4.840 ----- 1.081 0.365 -1.468 0.385 RESID 64 (A): 0.128 ----- 1.366 -0.541 -1.120 0.193 RESID 65 (A): 0.269 ----- -0.056 -0.558 -1.020 -0.275 RESID 66 (M): -3.018 ----- 1.389 -2.775 -2.886 -0.139 RESID 67 (Q): 1.291 ----- 0.182 -0.770 -1.937 -0.057 RESID 68 (M): 0.989 ----- 0.745 0.688 -0.178 -0.175 RESID 69 (L): 3.207 ----- -0.474 0.506 -0.432 -0.183 RESID 70 (K): -0.670 ----- 0.148 -0.854 -1.456 -0.042 RESID 71 (E): 1.289 ----- 0.118 -0.093 -0.830 0.232 RESID 72 (T): 0.383 ----- -0.533 -0.396 -0.577 0.069 RESID 73 (I): 0.940 ----- -0.738 -0.698 -0.873 -0.245 RESID 74 (N): -0.682 ----- 1.196 -0.956 -1.322 -0.360 RESID 75 (E): 1.847 ----- 0.904 -0.402 -1.003 0.051 RESID 76 (E): 2.141 ----- 0.965 -0.679 -2.305 -0.008 RESID 77 (A): 3.030 ----- -0.690 -0.435 -1.345 0.305 RESID 78 (A): -0.504 ----- 1.153 -0.417 -1.473 -0.241 RESID 79 (E): 2.017 ----- 0.115 -0.702 -1.201 -0.031 RESID 80 (W): -1.347 ----- 1.669 0.688 -0.852 -0.444 RESID 81 (D): 1.228 ----- 0.194 0.269 -1.421 -0.008 RESID 82 (R): 2.338 ----- -0.457 0.574 -0.397 0.370 RESID 83 (L): -0.565 ----- -0.469 -1.746 -0.786 -0.179 RESID 84 (H): 1.679 ----- ----- -0.063 -2.271 -0.109 RESID 85 (P): ----- ----- 0.460 0.242 -1.279 ----- RESID 86 (V): 1.072 ----- 0.944 -0.901 -0.243 -0.118 RESID 87 (H): -0.087 ----- ----- -0.057 -1.595 0.318 RESID 88 (A): -0.564 ----- -0.405 -0.694 -1.058 -0.080 RESID 89 (G): 0.350 ----- -1.701 -0.108 ----- -0.263 RESID 90 (P): ----- ----- 0.760 -0.071 -1.252 ----- RESID 91 (I): 0.097 ----- -0.335 -0.035 -0.201 0.041 RESID 92 (A): 0.166 ----- -1.897 -0.864 -1.447 -0.101 RESID 93 (P): ----- ----- 0.992 -0.887 -1.247 ----- RESID 94 (G): 8.568 ----- 0.349 -0.049 ----- 0.465 RESID 95 (Q): 1.549 ----- 0.052 -0.078 -2.360 -0.109 RESID 96 (M): 1.304 ----- 0.603 0.080 -1.650 0.028 RESID 97 (R): -2.948 ----- -0.972 -1.710 -2.354 0.088 RESID 98 (E): -1.545 ----- -0.485 -1.041 -0.898 -0.093 RESID 99 (P): ----- ----- 0.774 0.192 ----- ----- RESID 100 (R): 1.616 ----- -0.008 -2.350 -2.129 1.014 RESID 101 (G): 7.884 ----- -0.025 0.631 ----- 2.347 RESID 102 (S): -0.485 ----- 1.112 -0.720 -1.005 0.768 RESID 103 (D): -0.462 ----- 1.715 -0.605 0.233 -0.048 RESID 104 (I): 7.061 ----- -3.799 1.295 -1.719 -0.093 RESID 105 (A): -5.694 ----- -0.324 -1.528 -1.551 -0.653 RESID 106 (G): -4.338 ----- -1.766 -0.815 ----- -0.373 RESID 107 (T): -1.352 ----- 1.226 -1.471 -0.746 0.235 RESID 108 (T): -5.423 ----- -0.710 -1.148 -0.908 -0.518 RESID 109 (S): -3.607 ----- 0.908 -3.591 1.206 -0.859 RESID 110 (T): -3.836 ----- 0.422 -2.490 0.544 0.455 RESID 111 (L): -2.737 ----- -0.012 -1.412 -1.578 0.132 RESID 112 (Q): -1.821 ----- 1.768 -0.588 -0.911 -0.653 RESID 113 (E): 2.503 ----- -1.293 -0.997 -0.398 -0.884 RESID 114 (Q): -1.382 ----- -0.529 0.211 -1.975 -0.272 RESID 115 (I): -1.574 ----- 1.403 0.207 -0.430 -0.070 RESID 116 (G): 3.313 ----- -0.729 -0.143 ----- -0.122 RESID 117 (W): -1.583 ----- 0.699 1.917 -2.450 0.161 RESID 118 (M): -1.163 ----- 0.123 0.438 0.918 0.098 RESID 119 (T): -4.310 ----- -0.764 -0.826 -0.123 -0.002 RESID 120 (H): 0.100 ----- ----- -0.290 -3.099 -0.599 RESID 121 (N): -0.696 ----- -1.272 -2.399 0.674 -0.417 RESID 123 (P): ----- ----- 1.238 0.484 -0.444 ----- RESID 124 (I): 0.581 ----- 1.583 0.678 -1.161 -0.378 RESID 125 (P): ----- ----- -0.083 0.388 -2.257 ----- RESID 126 (V): -2.819 ----- -0.630 -0.172 -0.822 0.927 RESID 127 (G): -1.825 ----- -0.919 -0.480 ----- -0.703 RESID 128 (E): -0.381 ----- 0.784 -1.157 -1.049 -0.077 RESID 129 (I): 1.437 ----- -1.147 -0.151 -0.510 0.062 RESID 130 (Y): -2.299 ----- 1.171 -4.651 -1.958 -0.470 RESID 131 (K): -2.710 ----- -0.838 0.230 -1.087 0.082 RESID 132 (R): -1.605 ----- 0.441 -0.111 -1.659 -0.323 RESID 133 (W): 3.654 ----- -0.539 -0.884 -0.123 0.298 RESID 134 (I): -0.355 ----- -0.057 -0.815 -0.559 0.447 RESID 135 (I): 1.551 ----- 0.377 0.381 -1.098 0.598 RESID 136 (L): 2.002 ----- 1.833 0.328 -1.091 -0.020 RESID 137 (G): 1.529 ----- -0.574 -0.041 ----- 0.114 RESID 138 (L): 0.554 ----- 0.210 -0.180 -0.598 1.008 RESID 139 (N): 0.204 ----- 0.384 0.013 0.192 0.283 RESID 140 (K): -0.847 ----- -0.119 1.063 -0.398 -0.060 RESID 141 (I): 0.006 ----- 0.711 -0.848 -0.699 -0.008 RESID 142 (V): -2.122 ----- 0.955 -0.918 -1.204 0.184 RESID 143 (R): 0.985 ----- -0.243 -0.749 -1.429 -0.582 RESID 144 (M): -0.340 ----- -0.260 -1.518 -1.570 0.158 RESID 145 (Y): -2.394 ----- 2.227 1.253 0.873 -0.007 RESID 146 (S): 1.853 ----- ----- 1.342 -1.934 0.390 RESID 147 (P): ----- ----- 0.669 -1.099 -1.108 ----- RESID 148 (T): 6.818 ----- 1.207 1.260 -2.178 0.650 RESID 149 (S): 1.298 ----- 2.741 -1.710 0.359 -0.415 RESID 150 (I): 1.014 ----- 0.115 -0.403 -0.709 0.413 RESID 151 (L): -3.696 ----- 1.232 -1.530 -0.822 -0.524 RESID 152 (D): 3.928 ----- 0.226 0.636 1.174 -0.707 RESID 153 (I): -1.616 ----- -0.925 -1.221 -1.063 -0.165 RESID 154 (R): -2.063 ----- 0.747 -0.275 -1.132 0.233 RESID 155 (Q): 1.530 ----- 0.877 -0.820 -2.669 -0.008 RESID 156 (G): 3.382 ----- -1.386 1.254 ----- 0.799 RESID 157 (P): ----- ----- -0.370 0.550 -2.437 ----- RESID 158 (K): -1.763 ----- -0.098 -1.557 -1.839 0.436 RESID 159 (E): 4.054 ----- -0.144 -0.663 0.698 -0.622 RESID 160 (P): ----- ----- 0.596 -0.243 -0.571 ----- RESID 161 (F): 3.381 ----- -0.124 0.145 -1.313 0.226 RESID 162 (R): -1.493 ----- -0.502 0.209 -0.034 0.688 RESID 163 (D): -0.969 ----- 0.501 0.140 -1.346 -0.829 RESID 164 (Y): 2.949 ----- -1.790 -1.873 -0.890 -0.080 RESID 165 (V): 1.560 ----- 0.100 -0.923 -0.577 0.217 RESID 166 (D): -1.536 ----- 0.206 -0.189 -0.176 -0.328 RESID 167 (R): -0.056 ----- 0.089 0.505 -0.127 -0.067 RESID 168 (F): 3.133 ----- 0.151 -0.167 -0.376 0.356 RESID 169 (Y): -2.749 ----- 1.595 0.987 -2.135 -0.134 RESID 170 (K): 1.531 ----- 0.485 -0.403 -0.906 -0.161 RESID 171 (T): 1.202 ----- -0.436 -0.191 -0.804 -0.317 RESID 172 (L): 0.219 ----- 0.372 -0.479 -0.390 -0.219 RESID 173 (R): -1.035 ----- 0.226 -0.819 -0.910 -0.028 RESID 174 (A): 3.204 ----- 1.525 0.798 -1.433 0.242 RESID 175 (E): -1.135 ----- ----- 1.754 -1.465 0.527 RESID 176 (Q): ----- ----- 1.718 1.147 0.208 ----- RESID 177 (A): -1.791 ----- 1.623 1.736 -2.852 0.320 RESID 178 (S): 0.018 ----- -1.625 -0.259 -1.097 -0.391 RESID 179 (Q): -1.091 ----- ----- -2.753 -0.074 -0.556 RESID 182 (K): ----- ----- -1.802 ----- ----- ----- RESID 183 (N): 0.521 ----- -1.568 -2.556 -0.226 0.048 RESID 184 (A): 1.741 ----- -1.068 -1.844 -0.291 0.480 RESID 185 (A): 1.114 ----- -0.385 -2.603 -0.949 0.366 RESID 186 (T): 3.476 ----- -1.069 -1.101 -0.218 0.046 RESID 187 (E): -0.649 ----- 0.184 0.489 -1.909 0.342 RESID 188 (T): 3.133 ----- 0.552 1.144 -2.053 -0.532 RESID 189 (L): -1.160 ----- -0.259 -0.923 -0.695 -0.009 RESID 190 (L): 0.628 ----- 2.494 -0.333 -0.616 -0.082 RESID 191 (V): 2.583 ----- -1.399 0.245 -0.754 -0.085 RESID 192 (Q): -3.998 ----- -0.009 -0.178 -0.635 -0.741 RESID 193 (N): 0.526 ----- 0.909 -0.384 -1.454 -0.694 RESID 194 (A): 2.353 ----- -1.083 -0.638 -1.724 -0.255 RESID 195 (N): -0.056 ----- -2.388 -1.253 -2.844 0.736 RESID 196 (P): ----- ----- 0.779 0.278 -0.612 ----- RESID 197 (D): -0.267 ----- 0.847 0.593 -0.408 -1.564 RESID 198 (C): -3.093 ----- 0.545 1.569 -0.662 0.492 RESID 199 (K): 0.881 ----- -0.461 0.857 -1.011 0.804 RESID 200 (T): 0.723 ----- -0.141 0.456 -0.107 -0.188 RESID 201 (I): 0.995 ----- 0.117 -0.004 -0.587 -0.342 RESID 202 (L): -1.240 ----- 1.682 -0.627 -0.446 -0.083 RESID 203 (K): 0.960 ----- 1.249 0.394 -1.871 -0.047 RESID 204 (A): -0.523 ----- 1.200 1.144 -1.836 -0.343 RESID 205 (L): -1.696 ----- 0.981 1.775 -1.410 0.136 RESID 206 (G): -2.557 ----- -3.287 -0.407 ----- -0.994 RESID 207 (P): ----- ----- 0.505 -0.902 -1.160 ----- RESID 208 (G): 3.008 ----- 0.967 0.462 ----- 0.370 RESID 209 (A): -1.280 ----- 0.266 -0.446 -0.811 -0.752 RESID 210 (T): -5.272 ----- -0.055 -1.266 0.858 0.667 RESID 211 (L): -2.493 ----- 0.769 -0.787 -1.546 0.037 RESID 212 (E): -0.469 ----- 0.571 -0.171 -0.652 -0.463 RESID 213 (E): 1.756 ----- 0.927 -0.324 -0.622 0.242 RESID 214 (M): 1.282 ----- -0.927 0.021 -0.497 -0.004 RESID 215 (M): -2.044 ----- 1.543 0.410 -0.277 0.270 RESID 216 (T): 2.059 ----- -0.343 -0.408 -0.634 0.203 RESID 217 (A): -1.282 ----- 0.992 -0.012 -0.501 -0.276 RESID 218 (C): -4.996 ----- 1.506 2.063 -0.571 -0.342 RESID 219 (Q): 0.997 ----- 0.204 0.542 -1.233 0.004 RESID 220 (G): -3.873 ----- 0.508 -0.494 ----- -0.149 DATA CS_STAT_INFO N RMS: 2.438 ppm Count: 196 Average Difference: 0.088 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 206 Average Difference: -0.095 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 214 Average Difference: 0.338 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 196 Average Difference: 0.938 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 196 Average Difference: 0.002 +/- 0.433 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.953 4.838 RESID 2 (I): C 175.063 175.063 174.584 0.479 RESID 2 (I): CA 60.065 60.065 59.671 0.394 RESID 2 (I): CB 36.867 36.867 41.270 -4.403 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.574 -0.220 RESID 3 (V): C 173.617 173.617 173.909 -0.292 RESID 3 (V): CA 58.823 58.823 60.632 -1.809 RESID 3 (V): CB 34.329 34.329 36.443 -2.114 RESID 3 (V): H 8.860 8.860 9.028 -0.168 RESID 4 (Q): N 122.481 122.481 122.068 0.413 RESID 4 (Q): C 176.888 176.888 175.653 1.235 RESID 4 (Q): CA 54.550 54.550 54.601 -0.051 RESID 4 (Q): CB 29.830 29.830 30.735 -0.905 RESID 4 (Q): H 8.296 8.296 8.515 -0.219 RESID 5 (N): N 124.947 124.947 123.063 1.884 RESID 5 (N): C 177.119 177.119 177.385 -0.266 RESID 5 (N): CA 50.735 50.735 53.648 -2.913 RESID 5 (N): CB 38.044 38.044 39.539 -1.495 RESID 5 (N): H 8.826 8.826 8.790 0.036 RESID 6 (L): N 119.183 119.183 124.107 -4.924 RESID 6 (L): C 178.117 178.117 176.675 1.442 RESID 6 (L): CA 56.988 56.988 57.119 -0.131 RESID 6 (L): CB 40.486 40.486 42.090 -1.604 RESID 6 (L): H 8.105 8.105 8.684 -0.579 RESID 7 (Q): N 116.388 116.388 117.696 -1.308 RESID 7 (Q): C 176.227 176.227 176.276 -0.049 RESID 7 (Q): CA 55.791 55.791 55.522 0.269 RESID 7 (Q): CB 27.704 27.704 28.049 -0.345 RESID 7 (Q): H 7.501 7.501 8.151 -0.650 RESID 8 (G): N 108.183 108.183 107.019 1.164 RESID 8 (G): C 174.173 174.173 173.894 0.279 RESID 8 (G): CA 45.064 45.064 45.236 -0.172 RESID 8 (G): H 8.026 8.026 7.632 0.394 RESID 9 (Q): N 120.487 120.487 119.105 1.382 RESID 9 (Q): C 175.131 175.131 175.555 -0.424 RESID 9 (Q): CA 53.886 53.886 55.070 -1.184 RESID 9 (Q): CB 28.735 28.735 29.215 -0.480 RESID 9 (Q): H 7.851 7.851 8.015 -0.164 RESID 10 (M): N 121.210 121.210 123.144 -1.934 RESID 10 (M): C 175.932 175.932 176.341 -0.409 RESID 10 (M): CA 53.785 53.785 54.283 -0.498 RESID 10 (M): CB 30.347 30.347 31.029 -0.682 RESID 10 (M): H 8.400 8.400 8.620 -0.220 RESID 11 (V): N 120.416 120.416 116.132 4.284 RESID 11 (V): C 174.205 174.205 173.860 0.345 RESID 11 (V): CA 59.235 59.235 58.455 0.780 RESID 11 (V): CB 34.596 34.596 35.250 -0.654 RESID 11 (V): H 9.040 9.040 8.930 0.110 RESID 12 (H): N 121.909 121.909 121.758 0.151 RESID 12 (H): CA 56.870 56.870 55.831 1.039 RESID 12 (H): CB 31.668 31.668 31.047 0.620 RESID 12 (H): H 8.642 8.642 8.738 -0.096 RESID 13 (Q): N 126.082 126.082 126.933 -0.851 RESID 13 (Q): C 173.720 173.720 174.066 -0.346 RESID 13 (Q): CA 53.626 53.626 54.116 -0.490 RESID 13 (Q): CB 31.475 31.475 30.709 0.766 RESID 13 (Q): H 7.896 7.896 7.756 0.140 RESID 14 (A): N 125.781 125.781 126.816 -1.035 RESID 14 (A): C 178.131 178.131 177.838 0.293 RESID 14 (A): CA 51.739 51.739 52.197 -0.459 RESID 14 (A): CB 18.009 18.009 19.661 -1.652 RESID 14 (A): H 8.247 8.247 8.289 -0.042 RESID 15 (I): N 121.877 121.877 122.978 -1.101 RESID 15 (I): C 174.650 174.650 176.451 -1.801 RESID 15 (I): CA 61.603 61.603 61.788 -0.185 RESID 15 (I): CB 37.613 37.613 38.172 -0.559 RESID 15 (I): H 8.202 8.202 8.514 -0.312 RESID 16 (S): N 123.697 123.697 123.007 0.690 RESID 16 (S): C 174.298 174.298 174.287 0.011 RESID 16 (S): CA 55.836 55.836 57.652 -1.816 RESID 16 (S): CB 63.057 63.057 63.391 -0.334 RESID 16 (S): H 8.384 8.384 8.461 -0.077 RESID 17 (P): C 178.827 178.827 178.447 0.380 RESID 17 (P): CA 64.869 64.869 65.574 -0.705 RESID 17 (P): CB 31.142 31.142 32.001 -0.859 RESID 18 (R): N 116.504 116.504 117.199 -0.695 RESID 18 (R): C 179.351 179.351 178.208 1.143 RESID 18 (R): CA 58.833 58.833 59.515 -0.682 RESID 18 (R): CB 28.926 28.926 30.019 -1.093 RESID 18 (R): H 7.897 7.897 8.557 -0.660 RESID 19 (T): N 119.908 119.908 117.726 2.182 RESID 19 (T): C 175.817 175.817 176.705 -0.888 RESID 19 (T): CA 65.762 65.762 66.697 -0.935 RESID 19 (T): CB 67.762 67.762 68.420 -0.658 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 122.371 -1.025 RESID 20 (L): C 178.591 178.591 179.259 -0.668 RESID 20 (L): CA 57.830 57.830 58.407 -0.577 RESID 20 (L): CB 40.426 40.426 41.650 -1.224 RESID 20 (L): H 7.956 7.956 8.594 -0.638 RESID 21 (N): N 116.331 116.331 117.488 -1.157 RESID 21 (N): C 177.526 177.526 177.450 0.076 RESID 21 (N): CA 55.679 55.679 56.477 -0.798 RESID 21 (N): CB 37.657 37.657 38.812 -1.155 RESID 21 (N): H 8.517 8.517 8.298 0.219 RESID 22 (A): N 122.526 122.526 123.507 -0.981 RESID 22 (A): CA 54.428 54.428 55.181 -0.753 RESID 22 (A): CB 17.409 17.409 18.025 -0.616 RESID 22 (A): H 7.702 7.702 7.977 -0.275 RESID 23 (W): C 175.906 175.906 178.093 -2.187 RESID 23 (W): CA 58.122 58.122 60.126 -2.004 RESID 23 (W): CB 29.341 29.341 29.891 -0.550 RESID 24 (V): N 118.480 118.480 118.323 0.157 RESID 24 (V): C 178.306 178.306 177.844 0.462 RESID 24 (V): CA 66.097 66.097 66.062 0.035 RESID 24 (V): CB 30.675 30.675 31.198 -0.523 RESID 24 (V): H 8.221 8.221 8.107 0.114 RESID 25 (K): N 118.035 118.035 121.512 -3.477 RESID 25 (K): C 178.704 178.704 178.625 0.079 RESID 25 (K): CA 58.386 58.386 59.436 -1.050 RESID 25 (K): CB 30.792 30.792 32.337 -1.544 RESID 25 (K): H 7.698 7.698 7.509 0.189 RESID 26 (V): C 177.469 177.469 178.001 -0.532 RESID 26 (V): CA 65.601 65.601 66.618 -1.017 RESID 27 (V): N 120.533 120.533 118.830 1.703 RESID 27 (V): C 179.017 179.017 177.687 1.330 RESID 27 (V): CA 65.302 65.302 66.071 -0.769 RESID 27 (V): CB 29.846 29.846 30.679 -0.833 RESID 27 (V): H 7.246 7.246 7.356 -0.110 RESID 28 (E): N 119.999 119.999 119.282 0.717 RESID 28 (E): C 178.548 178.548 179.317 -0.769 RESID 28 (E): CA 58.829 58.829 59.346 -0.517 RESID 28 (E): CB 28.996 28.996 29.548 -0.552 RESID 28 (E): H 8.163 8.163 7.583 0.580 RESID 29 (E): N 116.358 116.358 118.280 -1.922 RESID 29 (E): C 178.425 178.425 178.642 -0.217 RESID 29 (E): CA 58.042 58.042 58.112 -0.070 RESID 29 (E): CB 29.953 29.953 30.437 -0.484 RESID 29 (E): H 8.002 8.002 8.027 -0.025 RESID 30 (K): N 115.943 115.943 119.565 -3.622 RESID 30 (K): C 176.723 176.723 175.842 0.881 RESID 30 (K): CA 54.979 54.979 53.952 1.027 RESID 30 (K): CB 31.428 31.428 30.152 1.276 RESID 30 (K): H 8.310 8.310 8.244 0.066 RESID 31 (A): N 123.665 123.665 123.400 0.265 RESID 31 (A): C 174.015 174.015 176.730 -2.715 RESID 31 (A): CA 52.642 52.642 54.463 -1.821 RESID 31 (A): CB 16.588 16.588 18.542 -1.954 RESID 31 (A): H 7.781 7.781 7.299 0.482 RESID 32 (F): N 113.862 113.862 117.214 -3.352 RESID 32 (F): C 174.661 174.661 174.508 0.153 RESID 32 (F): CA 57.609 57.609 55.959 1.650 RESID 32 (F): CB 36.578 36.578 37.892 -1.314 RESID 32 (F): H 7.179 7.179 8.115 -0.936 RESID 33 (S): N 114.864 114.864 117.871 -3.007 RESID 33 (S): C 173.330 173.330 174.640 -1.310 RESID 33 (S): CA 56.575 56.575 56.019 0.556 RESID 33 (S): CB 62.710 62.710 64.117 -1.407 RESID 33 (S): H 7.105 7.105 7.562 -0.457 RESID 34 (P): C 178.587 178.587 178.088 0.499 RESID 34 (P): CA 65.758 65.758 65.215 0.543 RESID 34 (P): CB 30.853 30.853 31.758 -0.905 RESID 35 (E): N 116.240 116.240 118.051 -1.811 RESID 35 (E): C 177.344 177.344 178.361 -1.017 RESID 35 (E): CA 58.325 58.325 58.707 -0.382 RESID 35 (E): CB 28.896 28.896 29.081 -0.185 RESID 35 (E): H 8.506 8.506 7.705 0.801 RESID 36 (V): N 117.206 117.206 119.692 -2.486 RESID 36 (V): C 176.812 176.812 177.122 -0.310 RESID 36 (V): CA 64.643 64.643 66.016 -1.373 RESID 36 (V): CB 30.708 30.708 32.045 -1.337 RESID 36 (V): H 8.179 8.179 7.772 0.407 RESID 37 (I): N 119.576 119.576 120.413 -0.837 RESID 37 (I): C 175.364 175.364 174.841 0.523 RESID 37 (I): CA 67.294 67.294 67.267 0.027 RESID 37 (I): CB 34.031 34.031 35.527 -1.496 RESID 37 (I): H 7.438 7.438 7.552 -0.114 RESID 38 (P): C 180.208 180.208 179.045 1.163 RESID 38 (P): CA 64.991 64.991 65.946 -0.955 RESID 38 (P): CB 29.647 29.647 31.582 -1.935 RESID 39 (M): N 116.413 116.413 116.585 -0.172 RESID 39 (M): C 177.328 177.328 178.303 -0.975 RESID 39 (M): CA 57.774 57.774 57.441 0.333 RESID 39 (M): CB 31.107 31.107 31.625 -0.518 RESID 39 (M): H 7.024 7.024 7.515 -0.491 RESID 40 (F): N 120.989 120.989 120.992 -0.003 RESID 40 (F): C 178.739 178.739 177.278 1.461 RESID 40 (F): CA 61.458 61.458 61.643 -0.185 RESID 40 (F): CB 37.571 37.571 38.919 -1.347 RESID 40 (F): H 8.736 8.736 8.967 -0.231 RESID 41 (S): N 114.834 114.834 115.641 -0.807 RESID 41 (S): C 175.784 175.784 175.767 0.017 RESID 41 (S): CA 61.979 61.979 61.447 0.532 RESID 41 (S): H 8.329 8.329 8.177 0.152 RESID 42 (A): N 122.458 122.458 123.704 -1.246 RESID 42 (A): C 180.324 180.324 180.394 -0.070 RESID 42 (A): CA 54.372 54.372 54.477 -0.105 RESID 42 (A): CB 17.418 17.418 18.925 -1.507 RESID 42 (A): H 7.710 7.710 7.453 0.257 RESID 44 (S): N 109.668 109.668 112.596 -2.928 RESID 44 (S): C 174.789 174.789 173.814 0.975 RESID 44 (S): CA 57.032 57.032 58.097 -1.065 RESID 44 (S): CB 62.801 62.801 62.667 0.133 RESID 44 (S): H 7.079 7.079 7.534 -0.455 RESID 45 (E): N 125.622 125.622 121.869 3.753 RESID 45 (E): C 178.227 178.227 177.489 0.738 RESID 45 (E): CA 57.752 57.752 57.510 0.242 RESID 45 (E): CB 28.288 28.288 29.166 -0.878 RESID 45 (E): H 7.015 7.015 7.211 -0.196 RESID 46 (G): N 115.828 115.828 110.893 4.935 RESID 46 (G): C 174.318 174.318 173.938 0.380 RESID 46 (G): CA 45.438 45.438 45.186 0.252 RESID 46 (G): H 9.212 9.212 8.610 0.602 RESID 47 (A): N 120.284 120.284 124.659 -4.375 RESID 47 (A): C 178.457 178.457 177.073 1.384 RESID 47 (A): CA 52.699 52.699 52.088 0.611 RESID 47 (A): CB 19.291 19.291 19.528 -0.237 RESID 47 (A): H 7.416 7.416 7.455 -0.039 RESID 48 (T): N 109.449 109.449 116.208 -6.759 RESID 48 (T): C 174.625 174.625 174.553 0.072 RESID 48 (T): CA 59.499 59.499 60.438 -0.939 RESID 48 (T): CB 68.913 68.913 68.599 0.314 RESID 48 (T): H 8.718 8.718 8.183 0.535 RESID 49 (P): C 176.943 176.943 178.456 -1.513 RESID 49 (P): CA 66.751 66.751 66.211 0.540 RESID 49 (P): CB 29.736 29.736 31.654 -1.918 RESID 50 (Q): N 116.424 116.424 117.273 -0.849 RESID 50 (Q): C 178.919 178.919 177.839 1.080 RESID 50 (Q): CA 59.693 59.693 59.165 0.528 RESID 50 (Q): CB 28.084 28.084 28.304 -0.220 RESID 50 (Q): H 8.342 8.342 8.219 0.123 RESID 51 (D): N 120.826 120.826 120.405 0.421 RESID 51 (D): C 178.224 178.224 179.039 -0.815 RESID 51 (D): CA 57.228 57.228 57.281 -0.053 RESID 51 (D): CB 40.617 40.617 40.573 0.044 RESID 51 (D): H 7.919 7.919 7.669 0.250 RESID 52 (L): N 120.317 120.317 119.682 0.635 RESID 52 (L): C 178.982 178.982 179.126 -0.144 RESID 52 (L): CA 57.690 57.690 58.183 -0.493 RESID 52 (L): CB 39.442 39.442 41.776 -2.334 RESID 52 (L): H 8.039 8.039 8.336 -0.297 RESID 53 (N): N 118.163 118.163 117.230 0.933 RESID 53 (N): C 178.149 178.149 177.570 0.579 RESID 53 (N): CA 56.040 56.040 56.068 -0.028 RESID 53 (N): CB 36.716 36.716 38.562 -1.846 RESID 53 (N): H 8.595 8.595 8.399 0.196 RESID 54 (T): N 120.183 120.183 118.032 2.151 RESID 54 (T): C 177.093 177.093 176.350 0.743 RESID 54 (T): CA 66.747 66.747 67.075 -0.328 RESID 54 (T): CB 67.605 67.605 68.926 -1.321 RESID 54 (T): H 8.362 8.362 8.030 0.332 RESID 55 (M): N 120.374 120.374 119.383 0.991 RESID 55 (M): C 179.477 179.477 179.293 0.184 RESID 55 (M): CA 59.922 59.922 57.945 1.977 RESID 55 (M): CB 32.091 32.091 31.562 0.529 RESID 55 (M): H 7.905 7.905 7.979 -0.074 RESID 56 (L): N 121.034 121.034 120.128 0.906 RESID 56 (L): C 178.977 178.977 179.407 -0.430 RESID 56 (L): CA 57.690 57.690 57.556 0.134 RESID 56 (L): CB 40.223 40.223 41.332 -1.109 RESID 56 (L): H 8.525 8.525 8.048 0.477 RESID 57 (N): N 116.447 116.447 118.585 -2.138 RESID 57 (N): C 177.102 177.102 177.738 -0.636 RESID 57 (N): CA 54.773 54.773 56.022 -1.249 RESID 57 (N): CB 37.490 37.490 38.700 -1.210 RESID 57 (N): H 8.375 8.375 8.650 -0.275 RESID 58 (T): N 111.724 111.724 114.769 -3.045 RESID 58 (T): C 174.958 174.958 175.667 -0.709 RESID 58 (T): CA 63.653 63.653 65.258 -1.605 RESID 58 (T): CB 68.986 68.986 69.133 -0.147 RESID 58 (T): H 7.483 7.483 7.868 -0.385 RESID 59 (V): N 120.153 120.153 115.746 4.407 RESID 59 (V): C 175.994 175.994 176.648 -0.654 RESID 59 (V): CA 62.564 62.564 60.532 2.032 RESID 59 (V): CB 30.523 30.523 31.250 -0.727 RESID 59 (V): H 7.307 7.307 7.547 -0.240 RESID 60 (G): N 113.309 113.309 111.056 2.253 RESID 60 (G): C 174.472 174.472 175.264 -0.792 RESID 60 (G): CA 44.892 44.892 47.313 -2.421 RESID 60 (G): H 8.197 8.197 7.508 0.689 RESID 61 (G): N 108.981 108.981 108.575 0.406 RESID 61 (G): C 173.931 173.931 175.428 -1.497 RESID 61 (G): CA 44.938 44.938 45.993 -1.055 RESID 61 (G): H 8.205 8.205 8.402 -0.197 RESID 62 (H): N 119.423 119.423 122.920 -3.497 RESID 62 (H): CA 55.375 55.375 55.714 -0.339 RESID 62 (H): CB 28.338 28.338 27.917 0.421 RESID 62 (H): H 8.249 8.249 7.799 0.450 RESID 63 (Q): N 120.112 120.112 125.586 -5.474 RESID 63 (Q): C 178.619 178.619 177.221 1.398 RESID 63 (Q): CA 60.016 60.016 58.994 1.022 RESID 63 (Q): CB 27.470 27.470 28.239 -0.769 RESID 63 (Q): H 8.312 8.312 8.067 0.245 RESID 64 (A): N 122.070 122.070 122.311 -0.241 RESID 64 (A): C 180.645 180.645 179.251 1.394 RESID 64 (A): CA 54.363 54.363 54.808 -0.445 RESID 64 (A): CB 16.830 16.830 17.636 -0.806 RESID 64 (A): H 8.646 8.646 8.536 0.110 RESID 65 (A): N 122.101 122.101 121.491 0.610 RESID 65 (A): C 179.165 179.165 179.206 -0.041 RESID 65 (A): CA 54.323 54.323 54.853 -0.530 RESID 65 (A): CB 17.403 17.403 18.239 -0.836 RESID 65 (A): H 7.938 7.938 8.283 -0.345 RESID 66 (M): N 115.922 115.922 118.492 -2.570 RESID 66 (M): C 179.437 179.437 178.378 1.059 RESID 66 (M): CA 56.210 56.210 58.278 -2.068 RESID 66 (M): CB 29.680 29.680 32.023 -2.343 RESID 66 (M): H 8.328 8.328 8.502 -0.174 RESID 67 (Q): N 120.598 120.598 118.445 2.153 RESID 67 (Q): C 178.374 178.374 178.465 -0.091 RESID 67 (Q): CA 58.420 58.420 58.828 -0.408 RESID 67 (Q): CB 26.882 26.882 28.206 -1.324 RESID 67 (Q): H 8.174 8.174 8.212 -0.038 RESID 68 (M): N 119.693 119.693 120.520 -0.827 RESID 68 (M): C 179.669 179.669 178.421 1.248 RESID 68 (M): CA 58.406 58.406 57.760 0.646 RESID 68 (M): CB 31.717 31.717 32.211 -0.494 RESID 68 (M): H 7.557 7.557 7.718 -0.161 RESID 69 (L): N 123.248 123.248 119.903 3.345 RESID 69 (L): C 178.454 178.454 178.858 -0.404 RESID 69 (L): CA 58.521 58.521 58.002 0.519 RESID 69 (L): CB 40.712 40.712 41.238 -0.526 RESID 69 (L): H 8.287 8.287 8.401 -0.114 RESID 70 (K): N 119.528 119.528 120.134 -0.606 RESID 70 (K): C 178.891 178.891 178.638 0.253 RESID 70 (K): CA 59.369 59.369 60.400 -1.031 RESID 70 (K): CB 30.800 30.800 32.277 -1.477 RESID 70 (K): H 8.306 8.306 8.364 -0.058 RESID 71 (E): N 119.059 119.059 118.147 0.912 RESID 71 (E): C 179.464 179.464 179.229 0.235 RESID 71 (E): CA 59.103 59.103 59.092 0.012 RESID 71 (E): CB 28.395 28.395 29.178 -0.783 RESID 71 (E): H 8.163 8.163 7.938 0.225 RESID 72 (T): N 117.976 117.976 116.899 1.077 RESID 72 (T): C 175.916 175.916 176.483 -0.567 RESID 72 (T): CA 66.907 66.907 67.336 -0.429 RESID 72 (T): CB 68.163 68.163 68.674 -0.511 RESID 72 (T): H 7.794 7.794 7.678 0.116 RESID 73 (I): N 122.293 122.293 122.031 0.262 RESID 73 (I): C 176.844 176.844 177.585 -0.741 RESID 73 (I): CA 65.347 65.347 65.771 -0.424 RESID 73 (I): CB 37.020 37.020 37.841 -0.821 RESID 73 (I): H 8.260 8.260 8.586 -0.326 RESID 74 (N): N 116.956 116.956 118.145 -1.189 RESID 74 (N): C 178.642 178.642 177.611 1.031 RESID 74 (N): CA 55.588 55.588 56.765 -1.177 RESID 74 (N): CB 37.023 37.023 38.186 -1.163 RESID 74 (N): H 8.165 8.165 8.579 -0.414 RESID 75 (E): N 122.128 122.128 120.692 1.436 RESID 75 (E): C 179.549 179.549 178.597 0.952 RESID 75 (E): CA 58.896 58.896 59.092 -0.196 RESID 75 (E): CB 28.408 28.408 29.221 -0.813 RESID 75 (E): H 7.915 7.915 7.864 0.051 RESID 76 (E): N 120.857 120.857 118.934 1.923 RESID 76 (E): C 179.419 179.419 178.602 0.817 RESID 76 (E): CA 57.647 57.647 58.351 -0.704 RESID 76 (E): CB 26.078 26.078 28.384 -2.306 RESID 76 (E): H 8.090 8.090 8.103 -0.013 RESID 77 (A): N 124.318 124.318 121.298 3.020 RESID 77 (A): C 178.886 178.886 179.576 -0.690 RESID 77 (A): CA 54.437 54.437 54.863 -0.426 RESID 77 (A): CB 16.640 16.640 17.975 -1.335 RESID 77 (A): H 8.246 8.246 7.935 0.311 RESID 78 (A): N 119.667 119.667 120.567 -0.900 RESID 78 (A): C 181.374 181.374 179.967 1.407 RESID 78 (A): CA 54.261 54.261 54.971 -0.709 RESID 78 (A): CB 16.777 16.777 18.230 -1.453 RESID 78 (A): H 7.439 7.439 7.722 -0.283 RESID 79 (E): N 121.472 121.472 118.959 2.513 RESID 79 (E): C 178.435 178.435 178.516 -0.081 RESID 79 (E): CA 58.099 58.099 58.932 -0.833 RESID 79 (E): CB 28.086 28.086 29.620 -1.534 RESID 79 (E): H 7.696 7.696 7.617 0.079 RESID 80 (W): N 121.572 121.572 122.330 -0.758 RESID 80 (W): C 179.617 179.617 177.966 1.651 RESID 80 (W): CA 61.361 61.361 60.479 0.882 RESID 80 (W): CB 28.839 28.839 29.778 -0.939 RESID 80 (W): H 8.413 8.413 8.712 -0.299 RESID 81 (D): N 120.002 120.002 118.396 1.606 RESID 81 (D): C 178.558 178.558 178.299 0.259 RESID 81 (D): CA 57.136 57.136 57.080 0.057 RESID 81 (D): CB 38.951 38.951 40.889 -1.938 RESID 81 (D): H 8.161 8.161 8.161 -0.000 RESID 82 (R): N 121.010 121.010 118.266 2.744 RESID 82 (R): C 178.218 178.218 178.460 -0.242 RESID 82 (R): CA 58.773 58.773 58.232 0.541 RESID 82 (R): CB 29.605 29.605 30.025 -0.420 RESID 82 (R): H 7.766 7.766 7.451 0.315 RESID 83 (L): N 117.107 117.107 118.414 -1.307 RESID 83 (L): C 176.303 176.303 177.187 -0.884 RESID 83 (L): CA 54.728 54.728 56.633 -1.905 RESID 83 (L): CB 41.570 41.570 42.323 -0.753 RESID 83 (L): H 7.525 7.525 7.927 -0.402 RESID 84 (H): N 117.358 117.358 114.418 2.940 RESID 84 (H): CA 52.667 52.667 52.651 0.016 RESID 84 (H): CB 26.492 26.492 28.654 -2.162 RESID 84 (H): H 7.603 7.603 7.919 -0.316 RESID 85 (P): C 177.121 177.121 176.853 0.268 RESID 85 (P): CA 62.693 62.693 62.596 0.097 RESID 85 (P): CB 30.970 30.970 32.469 -1.499 RESID 86 (V): N 121.059 121.059 119.075 1.984 RESID 86 (V): C 176.303 176.303 176.027 0.276 RESID 86 (V): CA 61.702 61.702 62.688 -0.986 RESID 86 (V): CB 31.957 31.957 32.457 -0.500 RESID 86 (V): H 8.126 8.126 8.028 0.098 RESID 87 (H): N 125.415 125.415 121.215 4.200 RESID 87 (H): CA 55.425 55.425 54.563 0.862 RESID 87 (H): CB 29.192 29.192 30.087 -0.895 RESID 87 (H): H 8.746 8.746 7.753 0.993 RESID 88 (A): N 127.648 127.648 128.262 -0.614 RESID 88 (A): C 177.480 177.480 178.302 -0.822 RESID 88 (A): CA 51.855 51.855 52.714 -0.859 RESID 88 (A): CB 18.400 18.400 18.762 -0.362 RESID 88 (A): H 8.377 8.377 8.756 -0.379 RESID 89 (G): N 109.302 109.302 109.414 -0.112 RESID 89 (G): C 171.236 171.236 172.987 -1.751 RESID 89 (G): CA 43.948 43.948 43.909 0.039 RESID 89 (G): H 7.929 7.929 8.298 -0.369 RESID 90 (P): C 176.953 176.953 176.446 0.507 RESID 90 (P): CA 62.511 62.511 62.925 -0.414 RESID 90 (P): CB 31.228 31.228 32.777 -1.549 RESID 91 (I): N 122.181 122.181 117.057 5.124 RESID 91 (I): C 175.776 175.776 175.456 0.320 RESID 91 (I): CA 59.711 59.711 60.349 -0.638 RESID 91 (I): CB 37.679 37.679 38.510 -0.831 RESID 91 (I): H 8.239 8.239 8.067 0.172 RESID 92 (A): N 130.746 130.746 129.881 0.865 RESID 92 (A): C 175.049 175.049 177.322 -2.273 RESID 92 (A): CA 50.054 50.054 50.623 -0.569 RESID 92 (A): CB 17.059 17.059 18.254 -1.195 RESID 92 (A): H 8.260 8.260 8.461 -0.201 RESID 93 (P): C 178.165 178.165 177.175 0.990 RESID 93 (P): CA 63.580 63.580 64.467 -0.887 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.275 112.275 103.760 8.515 RESID 94 (G): C 174.269 174.269 173.854 0.415 RESID 94 (G): CA 44.895 44.895 44.935 -0.040 RESID 94 (G): H 8.610 8.610 8.148 0.462 RESID 95 (Q): N 120.052 120.052 118.832 1.220 RESID 95 (Q): C 175.195 175.195 175.316 -0.121 RESID 95 (Q): CA 54.175 54.175 54.188 -0.013 RESID 95 (Q): CB 28.925 28.925 31.098 -2.173 RESID 95 (Q): H 7.785 7.785 7.914 -0.129 RESID 96 (M): N 121.572 121.572 119.798 1.774 RESID 96 (M): C 176.072 176.072 175.895 0.177 RESID 96 (M): CA 54.297 54.297 53.464 0.833 RESID 96 (M): CB 33.491 33.491 34.410 -0.919 RESID 96 (M): H 8.414 8.414 8.295 0.119 RESID 97 (R): N 123.907 123.907 124.823 -0.916 RESID 97 (R): C 174.875 174.875 176.091 -1.216 RESID 97 (R): CA 54.851 54.851 56.430 -1.579 RESID 97 (R): CB 29.102 29.102 31.074 -1.972 RESID 97 (R): H 8.664 8.664 8.594 0.070 RESID 98 (E): N 123.482 123.482 125.912 -2.430 RESID 98 (E): C 174.698 174.698 175.013 -0.315 RESID 98 (E): CA 53.830 53.830 54.666 -0.836 RESID 98 (E): CB 28.870 28.870 29.548 -0.678 RESID 98 (E): H 8.642 8.642 8.804 -0.162 RESID 99 (P): C 177.311 177.311 176.834 0.477 RESID 99 (P): CA 62.255 62.255 62.018 0.237 RESID 100 (R): N 122.208 122.208 120.928 1.280 RESID 100 (R): C 178.541 178.541 178.553 -0.012 RESID 100 (R): CA 52.801 52.801 54.102 -1.300 RESID 100 (R): CB 29.642 29.642 31.378 -1.736 RESID 100 (R): H 9.697 9.697 8.464 1.233 RESID 101 (G): N 117.170 117.170 108.728 8.442 RESID 101 (G): C 176.082 176.082 176.027 0.055 RESID 101 (G): CA 48.020 48.020 47.424 0.596 RESID 101 (G): H 11.573 11.573 9.183 2.390 RESID 102 (S): N 115.094 115.094 115.337 -0.243 RESID 102 (S): C 176.937 176.937 175.855 1.082 RESID 102 (S): CA 60.434 60.434 60.585 -0.151 RESID 102 (S): CB 61.273 61.273 62.322 -1.049 RESID 102 (S): H 9.196 9.196 8.378 0.818 RESID 103 (D): N 123.328 123.328 123.740 -0.412 RESID 103 (D): C 179.792 179.792 177.904 1.888 RESID 103 (D): CA 56.436 56.436 56.931 -0.495 RESID 103 (D): CB 40.620 40.620 40.379 0.241 RESID 103 (D): H 7.310 7.310 7.368 -0.058 RESID 104 (I): N 126.102 126.102 119.006 7.096 RESID 104 (I): C 172.720 172.720 176.515 -3.795 RESID 104 (I): CA 65.307 65.307 64.014 1.293 RESID 104 (I): CB 35.733 35.733 37.437 -1.704 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.243 -5.689 RESID 105 (A): C 177.247 177.247 177.571 -0.324 RESID 105 (A): CA 50.100 50.100 51.635 -1.535 RESID 105 (A): CB 17.583 17.583 19.128 -1.545 RESID 105 (A): H 6.904 6.904 7.546 -0.642 RESID 106 (G): N 102.538 102.538 106.868 -4.330 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.266 -0.368 RESID 107 (T): N 113.544 113.544 115.059 -1.515 RESID 107 (T): C 177.016 177.016 175.659 1.357 RESID 107 (T): CA 63.516 63.516 65.012 -1.496 RESID 107 (T): CB 68.163 68.163 68.962 -0.799 RESID 107 (T): H 8.163 8.163 7.958 0.205 RESID 108 (T): N 106.573 106.573 113.014 -6.441 RESID 108 (T): C 173.268 173.268 174.155 -0.887 RESID 108 (T): CA 60.605 60.605 61.579 -0.974 RESID 108 (T): CB 68.841 68.841 69.641 -0.800 RESID 108 (T): H 7.075 7.075 7.591 -0.516 RESID 109 (S): N 112.536 112.536 117.095 -4.559 RESID 109 (S): C 174.094 174.094 173.685 0.409 RESID 109 (S): CA 53.701 53.701 56.945 -3.244 RESID 109 (S): CB 65.895 65.895 66.756 -0.861 RESID 109 (S): H 7.060 7.060 7.764 -0.704 RESID 110 (T): N 113.004 113.004 114.039 -1.035 RESID 110 (T): C 175.876 175.876 175.705 0.171 RESID 110 (T): CA 59.162 59.162 60.112 -0.950 RESID 110 (T): CB 70.769 70.769 70.372 0.397 RESID 110 (T): H 8.787 8.787 8.350 0.437 RESID 111 (L): N 122.967 122.967 123.702 -0.735 RESID 111 (L): C 178.174 178.174 178.239 -0.065 RESID 111 (L): CA 56.860 56.860 58.108 -1.248 RESID 111 (L): CB 39.984 39.984 41.113 -1.129 RESID 111 (L): H 8.741 8.741 8.708 0.033 RESID 112 (Q): N 116.024 116.024 117.047 -1.023 RESID 112 (Q): C 179.694 179.694 178.573 1.121 RESID 112 (Q): CA 59.104 59.104 59.236 -0.132 RESID 112 (Q): CB 26.831 26.831 27.680 -0.849 RESID 112 (Q): H 8.081 8.081 8.810 -0.729 RESID 113 (E): N 121.141 121.141 120.029 1.112 RESID 113 (E): C 177.759 177.759 179.044 -1.285 RESID 113 (E): CA 58.358 58.358 59.088 -0.730 RESID 113 (E): CB 28.283 28.283 29.148 -0.865 RESID 113 (E): H 7.593 7.593 7.646 -0.053 RESID 114 (Q): N 118.198 118.198 119.379 -1.181 RESID 114 (Q): C 178.242 178.242 178.648 -0.406 RESID 114 (Q): CA 59.583 59.583 59.446 0.137 RESID 114 (Q): CB 26.944 26.944 28.943 -1.999 RESID 114 (Q): H 7.933 7.933 8.160 -0.227 RESID 115 (I): N 118.448 118.448 120.107 -1.659 RESID 115 (I): C 179.560 179.560 178.370 1.190 RESID 115 (I): CA 65.155 65.155 64.782 0.373 RESID 115 (I): CB 37.279 37.279 37.771 -0.492 RESID 115 (I): H 8.568 8.568 8.617 -0.049 RESID 116 (G): N 111.302 111.302 108.083 3.219 RESID 116 (G): C 176.050 176.050 175.614 0.436 RESID 116 (G): CA 46.771 46.771 46.837 -0.066 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.027 0.849 RESID 117 (W): C 178.942 178.942 178.209 0.733 RESID 117 (W): CA 61.621 61.621 58.704 2.917 RESID 117 (W): CB 26.857 26.857 29.502 -2.645 RESID 117 (W): H 8.199 8.199 7.818 0.381 RESID 118 (M): N 116.528 116.528 118.244 -1.716 RESID 118 (M): C 177.384 177.384 177.291 0.093 RESID 118 (M): CA 59.275 59.275 57.816 1.459 RESID 118 (M): CB 33.959 33.959 32.416 1.543 RESID 118 (M): H 8.442 8.442 8.364 0.078 RESID 119 (T): N 105.036 105.036 108.683 -3.647 RESID 119 (T): C 173.698 173.698 174.628 -0.930 RESID 119 (T): CA 60.667 60.667 61.555 -0.888 RESID 119 (T): CB 69.513 69.513 69.162 0.352 RESID 119 (T): H 7.840 7.840 7.821 0.019 RESID 120 (H): N 123.828 123.828 123.453 0.375 RESID 120 (H): CA 56.865 56.865 56.487 0.378 RESID 120 (H): CB 28.064 28.064 31.294 -3.231 RESID 120 (H): H 7.160 7.160 7.869 -0.709 RESID 121 (N): N 119.862 119.862 120.280 -0.418 RESID 121 (N): C 172.676 172.676 173.476 -0.800 RESID 121 (N): CA 48.832 48.832 50.658 -1.826 RESID 121 (N): CB 39.097 39.097 38.113 0.984 RESID 121 (N): H 7.310 7.310 7.407 -0.097 RESID 123 (P): C 177.534 177.534 176.084 1.450 RESID 123 (P): CA 63.741 63.741 63.245 0.496 RESID 123 (P): CB 31.775 31.775 32.259 -0.484 RESID 124 (I): N 122.925 122.925 121.968 0.957 RESID 124 (I): C 176.283 176.283 174.808 1.475 RESID 124 (I): CA 58.730 58.730 57.184 1.546 RESID 124 (I): CB 37.233 37.233 37.901 -0.668 RESID 124 (I): H 8.174 8.174 8.635 -0.461 RESID 125 (P): C 176.868 176.868 177.642 -0.774 RESID 125 (P): CA 62.385 62.385 62.079 0.306 RESID 125 (P): CB 27.782 27.782 29.738 -1.956 RESID 126 (V): N 116.272 116.272 118.636 -2.364 RESID 126 (V): C 176.584 176.584 177.192 -0.608 RESID 126 (V): CA 65.369 65.369 65.709 -0.340 RESID 126 (V): CB 29.835 29.835 30.444 -0.609 RESID 126 (V): H 8.968 8.968 8.114 0.854 RESID 127 (G): N 106.453 106.453 108.802 -2.349 RESID 127 (G): C 174.703 174.703 175.542 -0.839 RESID 127 (G): CA 46.759 46.759 47.258 -0.499 RESID 127 (G): H 7.649 7.649 8.426 -0.777 RESID 128 (E): N 121.659 121.659 121.846 -0.187 RESID 128 (E): C 179.564 179.564 178.630 0.934 RESID 128 (E): CA 57.803 57.803 59.102 -1.299 RESID 128 (E): CB 28.427 28.427 29.510 -1.083 RESID 128 (E): H 7.491 7.491 7.526 -0.035 RESID 129 (I): N 121.519 121.519 119.683 1.836 RESID 129 (I): C 176.160 176.160 177.568 -1.408 RESID 129 (I): CA 64.796 64.796 63.609 1.187 RESID 129 (I): CB 37.048 37.048 36.391 0.657 RESID 129 (I): H 7.994 7.994 7.981 0.013 RESID 130 (Y): N 117.160 117.160 120.164 -3.004 RESID 130 (Y): C 178.253 178.253 177.327 0.926 RESID 130 (Y): CA 55.169 55.169 60.304 -5.135 RESID 130 (Y): CB 35.832 35.832 37.763 -1.931 RESID 130 (Y): H 7.161 7.161 7.709 -0.548 RESID 131 (K): N 116.788 116.788 119.360 -2.572 RESID 131 (K): C 177.725 177.725 178.909 -1.184 RESID 131 (K): CA 59.987 59.987 59.808 0.179 RESID 131 (K): CB 31.065 31.065 32.138 -1.073 RESID 131 (K): H 7.892 7.892 7.788 0.104 RESID 132 (R): N 118.026 118.026 119.043 -1.017 RESID 132 (R): C 179.174 179.174 178.977 0.197 RESID 132 (R): CA 59.443 59.443 59.338 0.105 RESID 132 (R): CB 28.352 28.352 29.689 -1.337 RESID 132 (R): H 7.443 7.443 7.804 -0.361 RESID 133 (W): N 122.221 122.221 119.532 2.689 RESID 133 (W): C 178.412 178.412 178.949 -0.537 RESID 133 (W): CA 57.964 57.964 58.989 -1.025 RESID 133 (W): CB 28.473 28.473 28.291 0.182 RESID 133 (W): H 7.838 7.838 7.585 0.253 RESID 134 (I): N 119.651 119.651 119.992 -0.341 RESID 134 (I): C 178.206 178.206 178.251 -0.045 RESID 134 (I): CA 64.967 64.967 65.772 -0.805 RESID 134 (I): CB 36.899 36.899 37.446 -0.547 RESID 134 (I): H 8.356 8.356 7.902 0.454 RESID 135 (I): N 121.563 121.563 120.001 1.562 RESID 135 (I): C 178.458 178.458 178.071 0.387 RESID 135 (I): CA 65.746 65.746 65.352 0.394 RESID 135 (I): CB 36.587 36.587 37.671 -1.084 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.907 2.003 RESID 136 (L): C 180.667 180.667 178.837 1.830 RESID 136 (L): CA 58.362 58.362 58.038 0.323 RESID 136 (L): CB 40.278 40.278 41.372 -1.094 RESID 136 (L): H 8.195 8.195 8.209 -0.014 RESID 137 (G): N 108.300 108.300 106.958 1.342 RESID 137 (G): C 175.559 175.559 176.076 -0.517 RESID 137 (G): CA 47.114 47.114 47.249 -0.135 RESID 137 (G): H 8.104 8.104 8.049 0.055 RESID 138 (L): N 123.101 123.101 122.734 0.367 RESID 138 (L): C 178.850 178.850 178.741 0.109 RESID 138 (L): CA 57.568 57.568 57.583 -0.015 RESID 138 (L): CB 40.986 40.986 41.394 -0.408 RESID 138 (L): H 9.333 9.333 8.249 1.084 RESID 139 (N): N 117.852 117.852 117.521 0.331 RESID 139 (N): C 177.742 177.742 177.439 0.303 RESID 139 (N): CA 56.533 56.533 56.545 -0.012 RESID 139 (N): CB 38.540 38.540 38.449 0.091 RESID 139 (N): H 8.600 8.600 8.331 0.269 RESID 140 (K): N 119.693 119.693 120.392 -0.699 RESID 140 (K): C 178.941 178.941 179.079 -0.138 RESID 140 (K): CA 59.532 59.532 59.405 0.127 RESID 140 (K): CB 31.590 31.590 32.383 -0.793 RESID 140 (K): H 7.498 7.498 7.548 -0.050 RESID 141 (I): N 120.496 120.496 120.142 0.354 RESID 141 (I): C 178.242 178.242 177.865 0.377 RESID 141 (I): CA 64.715 64.715 65.379 -0.664 RESID 141 (I): CB 37.361 37.361 37.993 -0.632 RESID 141 (I): H 7.830 7.830 7.955 -0.125 RESID 142 (V): N 118.907 118.907 118.181 0.726 RESID 142 (V): C 178.837 178.837 176.902 1.935 RESID 142 (V): CA 65.073 65.073 65.714 -0.641 RESID 142 (V): CB 30.815 30.815 31.280 -0.466 RESID 142 (V): H 8.405 8.405 8.179 0.226 RESID 143 (R): N 118.053 118.053 119.425 -1.372 RESID 143 (R): C 177.905 177.905 178.579 -0.674 RESID 143 (R): CA 57.985 57.985 58.516 -0.531 RESID 143 (R): CB 29.022 29.022 30.490 -1.468 RESID 143 (R): H 7.497 7.497 7.921 -0.424 RESID 144 (M): N 117.938 117.938 118.051 -0.113 RESID 144 (M): C 177.038 177.038 176.629 0.409 RESID 144 (M): CA 57.002 57.002 56.648 0.353 RESID 144 (M): CB 31.937 31.937 33.287 -1.350 RESID 144 (M): H 7.794 7.794 7.601 0.193 RESID 145 (Y): N 117.996 117.996 120.465 -2.469 RESID 145 (Y): C 175.823 175.823 175.072 0.751 RESID 145 (Y): CA 58.392 58.392 59.674 -1.282 RESID 145 (Y): CB 38.055 38.055 38.695 -0.640 RESID 145 (Y): H 7.957 7.957 8.021 -0.064 RESID 146 (S): N 117.703 117.703 116.855 0.848 RESID 146 (S): CA 55.843 55.843 55.227 0.616 RESID 146 (S): CB 62.819 62.819 64.433 -1.614 RESID 146 (S): H 7.816 7.816 8.265 -0.449 RESID 147 (P): C 177.307 177.307 176.473 0.834 RESID 147 (P): CA 62.982 62.982 62.763 0.219 RESID 147 (P): CB 31.105 31.105 32.060 -0.955 RESID 148 (T): N 114.189 114.189 112.691 1.498 RESID 148 (T): C 174.384 174.384 176.210 -1.826 RESID 148 (T): CA 61.754 61.754 61.426 0.328 RESID 148 (T): CB 69.126 69.126 70.493 -1.367 RESID 148 (T): H 8.243 8.243 8.084 0.159 RESID 149 (S): N 118.039 118.039 117.079 0.960 RESID 149 (S): C 176.049 176.049 176.636 -0.587 RESID 149 (S): CA 57.084 57.084 61.041 -3.957 RESID 149 (S): CB 63.773 63.773 63.195 0.578 RESID 149 (S): H 8.209 8.209 8.800 -0.591 RESID 150 (I): N 123.218 123.218 121.593 1.625 RESID 150 (I): C 175.838 175.838 177.655 -1.817 RESID 150 (I): CA 61.409 61.409 63.915 -2.506 RESID 150 (I): CB 37.304 37.304 37.763 -0.459 RESID 150 (I): H 8.462 8.462 7.812 0.650 RESID 151 (L): N 120.025 120.025 120.331 -0.306 RESID 151 (L): C 177.716 177.716 177.107 0.609 RESID 151 (L): CA 56.064 56.064 57.538 -1.474 RESID 151 (L): CB 40.557 40.557 42.173 -1.616 RESID 151 (L): H 7.571 7.571 8.218 -0.647 RESID 152 (D): N 116.908 116.908 114.546 2.362 RESID 152 (D): C 175.895 175.895 176.130 -0.235 RESID 152 (D): CA 53.746 53.746 53.125 0.621 RESID 152 (D): CB 41.286 41.286 40.903 0.383 RESID 152 (D): H 7.630 7.630 7.886 -0.256 RESID 153 (I): N 122.319 122.319 123.332 -1.013 RESID 153 (I): C 173.853 173.853 175.232 -1.379 RESID 153 (I): CA 59.638 59.638 60.850 -1.212 RESID 153 (I): CB 34.747 34.747 35.496 -0.749 RESID 153 (I): H 7.403 7.403 7.658 -0.255 RESID 154 (R): N 124.387 124.387 126.342 -1.955 RESID 154 (R): C 175.827 175.827 175.108 0.719 RESID 154 (R): CA 53.765 53.765 54.073 -0.308 RESID 154 (R): CB 31.680 31.680 32.616 -0.936 RESID 154 (R): H 8.139 8.139 7.897 0.242 RESID 155 (Q): N 127.249 127.249 125.522 1.727 RESID 155 (Q): C 177.138 177.138 176.463 0.675 RESID 155 (Q): CA 55.402 55.402 56.075 -0.673 RESID 155 (Q): CB 26.369 26.369 29.247 -2.878 RESID 155 (Q): H 7.672 7.672 7.615 0.057 RESID 156 (G): N 116.938 116.938 113.572 3.366 RESID 156 (G): C 173.487 173.487 174.867 -1.380 RESID 156 (G): CA 44.636 44.636 43.387 1.249 RESID 156 (G): H 9.758 9.758 8.988 0.770 RESID 157 (P): C 177.032 177.032 177.248 -0.216 RESID 157 (P): CA 65.230 65.230 64.677 0.553 RESID 157 (P): CB 29.734 29.734 32.037 -2.303 RESID 158 (K): N 115.461 115.461 116.054 -0.593 RESID 158 (K): C 175.647 175.647 175.714 -0.067 RESID 158 (K): CA 53.583 53.583 55.277 -1.694 RESID 158 (K): CB 31.253 31.253 32.810 -1.557 RESID 158 (K): H 8.450 8.450 8.059 0.391 RESID 159 (E): N 126.095 126.095 122.083 4.012 RESID 159 (E): C 174.613 174.613 174.852 -0.239 RESID 159 (E): CA 53.043 53.043 53.593 -0.549 RESID 159 (E): CB 30.960 30.960 30.320 0.640 RESID 159 (E): H 6.953 6.953 7.558 -0.605 RESID 160 (P): C 177.565 177.565 176.960 0.605 RESID 160 (P): CA 62.981 62.981 63.227 -0.246 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.234 3.053 RESID 161 (F): C 176.802 176.802 176.866 -0.064 RESID 161 (F): CA 62.535 62.535 62.270 0.265 RESID 161 (F): CB 38.448 38.448 39.726 -1.278 RESID 161 (F): H 9.394 9.394 9.178 0.216 RESID 162 (R): N 116.012 116.012 117.489 -1.477 RESID 162 (R): C 177.306 177.306 177.424 -0.118 RESID 162 (R): CA 59.309 59.309 58.651 0.658 RESID 162 (R): CB 28.973 28.973 28.745 0.228 RESID 162 (R): H 8.971 8.971 8.395 0.576 RESID 163 (D): N 119.311 119.311 120.795 -1.484 RESID 163 (D): C 178.200 178.200 177.593 0.607 RESID 163 (D): CA 56.674 56.674 56.801 -0.127 RESID 163 (D): CB 39.404 39.404 40.730 -1.326 RESID 163 (D): H 6.904 6.904 7.751 -0.847 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.627 -1.800 RESID 164 (Y): CA 59.022 59.022 60.907 -1.885 RESID 164 (Y): CB 37.334 37.334 38.225 -0.891 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.970 1.481 RESID 165 (V): C 177.809 177.809 177.877 -0.068 RESID 165 (V): CA 65.890 65.890 66.845 -0.955 RESID 165 (V): CB 30.516 30.516 31.071 -0.555 RESID 165 (V): H 8.199 8.199 8.020 0.179 RESID 166 (D): N 117.911 117.911 119.585 -1.674 RESID 166 (D): C 178.810 178.810 179.011 -0.201 RESID 166 (D): CA 57.211 57.211 57.481 -0.270 RESID 166 (D): CB 40.419 40.419 40.118 0.301 RESID 166 (D): H 7.436 7.436 7.806 -0.370 RESID 167 (R): N 119.417 119.417 119.665 -0.248 RESID 167 (R): C 178.956 178.956 178.673 0.283 RESID 167 (R): CA 59.500 59.500 59.588 -0.088 RESID 167 (R): CB 29.748 29.748 30.267 -0.519 RESID 167 (R): H 7.846 7.846 7.949 -0.103 RESID 168 (F): N 124.802 124.802 121.452 3.350 RESID 168 (F): C 177.173 177.173 177.097 0.076 RESID 168 (F): CA 61.738 61.738 61.836 -0.097 RESID 168 (F): CB 38.397 38.397 38.772 -0.375 RESID 168 (F): H 8.937 8.937 8.578 0.359 RESID 169 (Y): N 116.773 116.773 119.384 -2.611 RESID 169 (Y): C 178.933 178.933 177.441 1.492 RESID 169 (Y): CA 62.795 62.795 62.284 0.511 RESID 169 (Y): CB 36.463 36.463 38.476 -2.013 RESID 169 (Y): H 8.588 8.588 8.755 -0.167 RESID 170 (K): N 121.137 121.137 119.381 1.756 RESID 170 (K): C 179.460 179.460 179.239 0.221 RESID 170 (K): CA 59.469 59.469 59.337 0.132 RESID 170 (K): CB 31.416 31.416 31.959 -0.543 RESID 170 (K): H 8.188 8.188 8.371 -0.183 RESID 171 (T): N 117.164 117.164 116.927 0.237 RESID 171 (T): C 175.757 175.757 176.141 -0.384 RESID 171 (T): CA 65.985 65.985 66.229 -0.244 RESID 171 (T): CB 67.866 67.866 68.690 -0.824 RESID 171 (T): H 7.593 7.593 7.875 -0.282 RESID 172 (L): N 122.652 122.652 121.900 0.752 RESID 172 (L): C 178.272 178.272 179.027 -0.755 RESID 172 (L): CA 57.093 57.093 57.571 -0.478 RESID 172 (L): CB 41.061 41.061 41.505 -0.444 RESID 172 (L): H 7.822 7.822 8.069 -0.247 RESID 173 (R): N 116.836 116.836 118.708 -1.872 RESID 173 (R): C 177.861 177.861 178.128 -0.267 RESID 173 (R): CA 57.454 57.454 57.937 -0.483 RESID 173 (R): CB 28.836 28.836 29.300 -0.464 RESID 173 (R): H 7.868 7.868 8.009 -0.141 RESID 174 (A): N 122.072 122.072 119.514 2.558 RESID 174 (A): C 178.754 178.754 177.493 1.261 RESID 174 (A): CA 53.140 53.140 52.230 0.910 RESID 174 (A): CB 17.696 17.696 19.026 -1.330 RESID 174 (A): H 7.502 7.502 7.278 0.224 RESID 175 (E): N 118.608 118.608 119.083 -0.475 RESID 175 (E): CA 56.862 56.862 55.185 1.677 RESID 175 (E): CB 29.061 29.061 30.216 -1.155 RESID 175 (E): H 7.891 7.891 7.437 0.454 RESID 176 (Q): C 176.010 176.010 174.712 1.298 RESID 176 (Q): CA 55.871 55.871 55.471 0.400 RESID 176 (Q): CB 27.612 27.612 28.167 -0.555 RESID 177 (A): N 123.211 123.211 126.659 -3.448 RESID 177 (A): C 177.935 177.935 176.076 1.859 RESID 177 (A): CA 52.492 52.492 50.695 1.797 RESID 177 (A): CB 18.267 18.267 21.205 -2.938 RESID 177 (A): H 7.910 7.910 8.235 -0.325 RESID 178 (S): N 114.405 114.405 115.402 -0.997 RESID 178 (S): C 174.829 174.829 175.706 -0.877 RESID 178 (S): CA 57.818 57.818 58.628 -0.810 RESID 178 (S): CB 63.324 63.324 64.763 -1.438 RESID 178 (S): H 8.050 8.050 8.351 -0.301 RESID 179 (Q): N 121.601 121.601 121.495 0.106 RESID 179 (Q): CA 56.477 56.477 59.300 -2.823 RESID 179 (Q): CB 28.612 28.612 28.707 -0.095 RESID 179 (Q): H 8.387 8.387 9.081 -0.694 RESID 182 (K): C 177.038 177.038 178.872 -1.834 RESID 183 (N): N 119.440 119.440 119.034 0.406 RESID 183 (N): C 175.535 175.535 177.368 -1.833 RESID 183 (N): CA 53.510 53.510 56.762 -3.252 RESID 183 (N): CB 38.063 38.063 38.478 -0.415 RESID 183 (N): H 8.361 8.361 8.363 -0.002 RESID 184 (A): N 123.874 123.874 122.467 1.407 RESID 184 (A): C 178.395 178.395 179.096 -0.701 RESID 184 (A): CA 53.252 53.252 54.956 -1.704 RESID 184 (A): CB 18.013 18.013 18.304 -0.291 RESID 184 (A): H 8.113 8.113 7.646 0.467 RESID 185 (A): N 122.374 122.374 121.012 1.362 RESID 185 (A): C 179.011 179.011 179.595 -0.584 RESID 185 (A): CA 52.991 52.991 55.496 -2.505 RESID 185 (A): CB 17.509 17.509 18.423 -0.914 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 110.182 4.686 RESID 186 (T): C 175.524 175.524 176.894 -1.370 RESID 186 (T): CA 64.805 64.805 65.705 -0.900 RESID 186 (T): CB 68.599 68.599 69.177 -0.578 RESID 186 (T): H 8.065 8.065 8.003 0.062 RESID 187 (E): N 120.429 120.429 120.178 0.251 RESID 187 (E): C 177.966 177.966 177.580 0.386 RESID 187 (E): CA 59.121 59.121 58.468 0.653 RESID 187 (E): CB 28.388 28.388 30.313 -1.925 RESID 187 (E): H 8.501 8.501 8.141 0.360 RESID 188 (T): N 113.138 113.138 113.635 -0.497 RESID 188 (T): C 176.432 176.432 175.881 0.551 RESID 188 (T): CA 64.518 64.518 64.529 -0.012 RESID 188 (T): CB 68.412 68.412 70.339 -1.927 RESID 188 (T): H 7.655 7.655 8.252 -0.597 RESID 189 (L): N 123.675 123.675 123.683 -0.008 RESID 189 (L): C 177.464 177.464 178.296 -0.832 RESID 189 (L): CA 57.020 57.020 58.128 -1.108 RESID 189 (L): CB 41.061 41.061 41.006 0.055 RESID 189 (L): H 7.774 7.774 7.927 -0.153 RESID 190 (L): N 119.986 119.986 120.517 -0.531 RESID 190 (L): C 180.380 180.380 177.891 2.489 RESID 190 (L): CA 57.020 57.020 57.816 -0.795 RESID 190 (L): CB 40.622 40.622 41.195 -0.573 RESID 190 (L): H 7.555 7.555 7.746 -0.191 RESID 191 (V): N 117.204 117.204 112.353 4.851 RESID 191 (V): C 177.419 177.419 178.597 -1.178 RESID 191 (V): CA 65.633 65.633 64.177 1.456 RESID 191 (V): CB 30.956 30.956 31.202 -0.246 RESID 191 (V): H 7.362 7.362 7.304 0.058 RESID 192 (Q): N 117.410 117.410 121.182 -3.772 RESID 192 (Q): C 177.688 177.688 177.752 -0.064 RESID 192 (Q): CA 58.390 58.390 58.567 -0.177 RESID 192 (Q): CB 27.993 27.993 28.621 -0.628 RESID 192 (Q): H 7.833 7.833 8.617 -0.784 RESID 193 (N): N 115.828 115.828 115.046 0.782 RESID 193 (N): C 174.885 174.885 173.968 0.917 RESID 193 (N): CA 52.412 52.412 52.926 -0.514 RESID 193 (N): CB 37.762 37.762 39.373 -1.611 RESID 193 (N): H 7.754 7.754 8.373 -0.619 RESID 194 (A): N 124.973 124.973 122.613 2.360 RESID 194 (A): C 175.707 175.707 176.803 -1.096 RESID 194 (A): CA 51.299 51.299 51.936 -0.637 RESID 194 (A): CB 17.899 17.899 19.623 -1.724 RESID 194 (A): H 7.223 7.223 7.471 -0.248 RESID 195 (N): N 119.681 119.681 119.680 0.001 RESID 195 (N): C 172.979 172.979 175.353 -2.374 RESID 195 (N): CA 50.977 50.977 52.168 -1.191 RESID 195 (N): CB 34.826 34.826 37.568 -2.742 RESID 195 (N): H 8.998 8.998 8.241 0.757 RESID 196 (P): C 178.957 178.957 178.214 0.743 RESID 196 (P): CA 66.313 66.313 66.047 0.266 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.972 115.972 117.520 -1.548 RESID 197 (D): C 179.114 179.114 178.140 0.974 RESID 197 (D): CA 56.882 56.882 56.359 0.523 RESID 197 (D): CB 40.323 40.323 40.605 -0.282 RESID 197 (D): H 7.626 7.626 8.995 -1.369 RESID 198 (C): N 116.920 116.920 119.382 -2.462 RESID 198 (C): C 176.548 176.548 176.144 0.404 RESID 198 (C): CA 63.112 63.112 61.810 1.302 RESID 198 (C): CB 27.065 27.065 28.274 -1.209 RESID 198 (C): H 8.484 8.484 8.115 0.369 RESID 199 (K): N 122.047 122.047 121.030 1.017 RESID 199 (K): C 178.115 178.115 178.465 -0.350 RESID 199 (K): CA 60.964 60.964 60.011 0.953 RESID 199 (K): CB 31.374 31.374 32.352 -0.978 RESID 199 (K): H 9.403 9.403 8.555 0.848 RESID 200 (T): N 113.368 113.368 112.652 0.716 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.763 0.457 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.763 0.991 RESID 201 (I): C 178.422 178.422 178.308 0.114 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.369 -1.197 RESID 202 (L): C 180.658 180.658 178.939 1.719 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.428 -0.441 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.569 0.795 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.545 -1.841 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.082 -0.573 RESID 204 (A): C 178.811 178.811 177.592 1.219 RESID 204 (A): CA 52.929 52.929 51.775 1.154 RESID 204 (A): CB 17.493 17.493 19.317 -1.824 RESID 204 (A): H 7.076 7.076 7.425 -0.349 RESID 205 (L): N 118.566 118.566 120.205 -1.639 RESID 205 (L): C 178.468 178.468 177.623 0.845 RESID 205 (L): CA 55.890 55.890 54.222 1.668 RESID 205 (L): CB 41.396 41.396 42.618 -1.222 RESID 205 (L): H 7.325 7.325 7.252 0.073 RESID 206 (G): N 104.977 104.977 107.439 -2.462 RESID 206 (G): C 171.732 171.732 174.928 -3.196 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.392 7.392 8.433 -1.041 RESID 207 (P): C 178.103 178.103 177.614 0.489 RESID 207 (P): CA 63.017 63.017 63.915 -0.898 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 109.990 109.990 106.871 3.119 RESID 208 (G): C 174.548 174.548 173.993 0.555 RESID 208 (G): CA 44.911 44.911 44.198 0.713 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.859 -0.188 RESID 209 (A): C 177.737 177.737 177.394 0.343 RESID 209 (A): CA 52.003 52.003 52.515 -0.512 RESID 209 (A): CB 18.649 18.649 19.212 -0.563 RESID 209 (A): H 7.060 7.060 7.724 -0.664 RESID 210 (T): N 113.573 113.573 114.765 -1.192 RESID 210 (T): C 175.876 175.876 176.052 -0.176 RESID 210 (T): CA 59.969 59.969 61.596 -1.627 RESID 210 (T): CB 70.921 70.921 70.155 0.766 RESID 210 (T): H 8.509 8.509 8.011 0.498 RESID 211 (L): N 122.818 122.818 123.698 -0.880 RESID 211 (L): C 179.156 179.156 179.043 0.113 RESID 211 (L): CA 57.717 57.717 58.584 -0.867 RESID 211 (L): CB 40.094 40.094 41.346 -1.252 RESID 211 (L): H 8.808 8.808 8.739 0.069 RESID 212 (E): N 117.954 117.954 119.391 -1.437 RESID 212 (E): C 179.562 179.562 178.796 0.766 RESID 212 (E): CA 59.912 59.912 60.000 -0.088 RESID 212 (E): CB 28.175 28.175 29.290 -1.115 RESID 212 (E): H 8.486 8.486 8.668 -0.182 RESID 213 (E): N 120.923 120.923 120.176 0.747 RESID 213 (E): C 180.145 180.145 178.790 1.355 RESID 213 (E): CA 59.008 59.008 58.885 0.124 RESID 213 (E): CB 28.702 28.702 29.104 -0.402 RESID 213 (E): H 7.686 7.686 7.560 0.126 RESID 214 (M): N 120.367 120.367 119.251 1.116 RESID 214 (M): C 177.479 177.479 178.489 -1.010 RESID 214 (M): CA 59.799 59.799 59.859 -0.061 RESID 214 (M): CB 32.189 32.189 32.552 -0.363 RESID 214 (M): H 8.438 8.438 8.400 0.038 RESID 215 (M): N 117.265 117.265 119.553 -2.288 RESID 215 (M): C 179.727 179.727 178.234 1.493 RESID 215 (M): CA 58.940 58.940 58.427 0.513 RESID 215 (M): CB 31.807 31.807 32.096 -0.289 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 115.071 1.994 RESID 216 (T): C 176.723 176.723 176.929 -0.206 RESID 216 (T): CA 66.075 66.075 66.315 -0.240 RESID 216 (T): CB 68.120 68.120 68.748 -0.628 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.379 -1.095 RESID 217 (A): C 179.598 179.598 178.373 1.225 RESID 217 (A): CA 54.428 54.428 54.382 0.046 RESID 217 (A): CB 18.026 18.026 18.593 -0.567 RESID 217 (A): H 7.900 7.900 8.070 -0.170 RESID 218 (C): N 111.318 111.318 116.195 -4.877 RESID 218 (C): C 175.569 175.569 174.049 1.520 RESID 218 (C): CA 59.945 59.945 58.138 1.808 RESID 218 (C): CB 27.627 27.627 28.498 -0.871 RESID 218 (C): H 7.318 7.318 7.637 -0.319 RESID 219 (Q): N 122.549 122.549 121.627 0.922 RESID 219 (Q): C 176.515 176.515 176.253 0.262 RESID 219 (Q): CA 57.863 57.863 56.992 0.871 RESID 219 (Q): CB 27.685 27.685 28.265 -0.580 RESID 219 (Q): H 7.437 7.437 7.363 0.074 RESID 220 (G): N 110.115 110.115 113.289 -3.174 RESID 220 (G): C 174.546 174.546 173.918 0.628 RESID 220 (G): CA 44.931 44.931 45.480 -0.549 RESID 220 (G): H 8.555 8.555 8.728 -0.173 N HA C CA CB H RESID 3 (V): -0.220 ----- -0.292 -1.809 -2.114 -0.168 RESID 4 (Q): 0.413 ----- 1.235 -0.051 -0.905 -0.219 RESID 5 (N): 1.884 ----- -0.266 -2.913 -1.495 0.036 RESID 6 (L): -4.924 ----- 1.442 -0.131 -1.604 -0.579 RESID 7 (Q): -1.308 ----- -0.049 0.269 -0.345 -0.650 RESID 8 (G): 1.164 ----- 0.279 -0.172 ----- 0.394 RESID 9 (Q): 1.382 ----- -0.424 -1.184 -0.480 -0.164 RESID 10 (M): -1.934 ----- -0.409 -0.498 -0.682 -0.220 RESID 11 (V): 4.284 ----- 0.345 0.780 -0.654 0.110 RESID 12 (H): 0.151 ----- ----- 1.039 0.620 -0.096 RESID 13 (Q): -0.851 ----- -0.346 -0.490 0.766 0.140 RESID 14 (A): -1.035 ----- 0.293 -0.459 -1.652 -0.042 RESID 15 (I): -1.101 ----- -1.801 -0.185 -0.559 -0.312 RESID 16 (S): 0.690 ----- 0.011 -1.816 -0.334 -0.077 RESID 17 (P): ----- ----- 0.380 -0.705 -0.859 ----- RESID 18 (R): -0.695 ----- 1.143 -0.682 -1.093 -0.660 RESID 19 (T): 2.182 ----- -0.888 -0.935 -0.658 0.270 RESID 20 (L): -1.025 ----- -0.668 -0.577 -1.224 -0.638 RESID 21 (N): -1.157 ----- 0.076 -0.798 -1.155 0.219 RESID 22 (A): -0.981 ----- ----- -0.753 -0.616 -0.275 RESID 23 (W): ----- ----- -2.187 -2.004 -0.550 ----- RESID 24 (V): 0.157 ----- 0.462 0.035 -0.523 0.114 RESID 25 (K): -3.477 ----- 0.079 -1.050 -1.544 0.189 RESID 26 (V): ----- ----- -0.532 -1.017 ----- ----- RESID 27 (V): 1.703 ----- 1.330 -0.769 -0.833 -0.110 RESID 28 (E): 0.717 ----- -0.769 -0.517 -0.552 0.580 RESID 29 (E): -1.922 ----- -0.217 -0.070 -0.484 -0.025 RESID 30 (K): -3.622 ----- 0.881 1.027 1.276 0.066 RESID 31 (A): 0.265 ----- -2.715 -1.821 -1.954 0.482 RESID 32 (F): -3.352 ----- 0.153 1.650 -1.314 -0.936 RESID 33 (S): -3.007 ----- -1.310 0.556 -1.407 -0.457 RESID 34 (P): ----- ----- 0.499 0.543 -0.905 ----- RESID 35 (E): -1.811 ----- -1.017 -0.382 -0.185 0.801 RESID 36 (V): -2.486 ----- -0.310 -1.373 -1.337 0.407 RESID 37 (I): -0.837 ----- 0.523 0.027 -1.496 -0.114 RESID 38 (P): ----- ----- 1.163 -0.955 -1.935 ----- RESID 39 (M): -0.172 ----- -0.975 0.333 -0.518 -0.491 RESID 40 (F): -0.003 ----- 1.461 -0.185 -1.347 -0.231 RESID 41 (S): -0.807 ----- 0.017 0.532 ----- 0.152 RESID 42 (A): -1.246 ----- -0.070 -0.105 -1.507 0.257 RESID 44 (S): -2.928 ----- 0.975 -1.065 0.133 -0.455 RESID 45 (E): 3.753 ----- 0.738 0.242 -0.878 -0.196 RESID 46 (G): 4.935 ----- 0.380 0.252 ----- 0.602 RESID 47 (A): -4.375 ----- 1.384 0.611 -0.237 -0.039 RESID 48 (T): -6.759 ----- 0.072 -0.939 0.314 0.535 RESID 49 (P): ----- ----- -1.513 0.540 -1.918 ----- RESID 50 (Q): -0.849 ----- 1.080 0.528 -0.220 0.123 RESID 51 (D): 0.421 ----- -0.815 -0.053 0.044 0.250 RESID 52 (L): 0.635 ----- -0.144 -0.493 -2.334 -0.297 RESID 53 (N): 0.933 ----- 0.579 -0.028 -1.846 0.196 RESID 54 (T): 2.151 ----- 0.743 -0.328 -1.321 0.332 RESID 55 (M): 0.991 ----- 0.184 1.977 0.529 -0.074 RESID 56 (L): 0.906 ----- -0.430 0.134 -1.109 0.477 RESID 57 (N): -2.138 ----- -0.636 -1.249 -1.210 -0.275 RESID 58 (T): -3.045 ----- -0.709 -1.605 -0.147 -0.385 RESID 59 (V): 4.407 ----- -0.654 2.032 -0.727 -0.240 RESID 60 (G): 2.253 ----- -0.792 -2.421 ----- 0.689 RESID 61 (G): 0.406 ----- -1.497 -1.055 ----- -0.197 RESID 62 (H): -3.497 ----- ----- -0.339 0.421 0.450 RESID 63 (Q): -5.474 ----- 1.398 1.022 -0.769 0.245 RESID 64 (A): -0.241 ----- 1.394 -0.445 -0.806 0.110 RESID 65 (A): 0.610 ----- -0.041 -0.530 -0.836 -0.345 RESID 66 (M): -2.570 ----- 1.059 -2.068 -2.343 -0.174 RESID 67 (Q): 2.153 ----- -0.091 -0.408 -1.324 -0.038 RESID 68 (M): -0.827 ----- 1.248 0.646 -0.494 -0.161 RESID 69 (L): 3.345 ----- -0.404 0.519 -0.526 -0.114 RESID 70 (K): -0.606 ----- 0.253 -1.031 -1.477 -0.058 RESID 71 (E): 0.912 ----- 0.235 0.012 -0.783 0.225 RESID 72 (T): 1.077 ----- -0.567 -0.429 -0.511 0.116 RESID 73 (I): 0.262 ----- -0.741 -0.424 -0.821 -0.326 RESID 74 (N): -1.189 ----- 1.031 -1.177 -1.163 -0.414 RESID 75 (E): 1.436 ----- 0.952 -0.196 -0.813 0.051 RESID 76 (E): 1.923 ----- 0.817 -0.704 -2.306 -0.013 RESID 77 (A): 3.020 ----- -0.690 -0.426 -1.335 0.311 RESID 78 (A): -0.900 ----- 1.407 -0.709 -1.453 -0.283 RESID 79 (E): 2.513 ----- -0.081 -0.833 -1.534 0.079 RESID 80 (W): -0.758 ----- 1.651 0.882 -0.939 -0.299 RESID 81 (D): 1.606 ----- 0.259 0.057 -1.938 -0.000 RESID 82 (R): 2.744 ----- -0.242 0.541 -0.420 0.315 RESID 83 (L): -1.307 ----- -0.884 -1.905 -0.753 -0.402 RESID 84 (H): 2.940 ----- ----- 0.016 -2.162 -0.316 RESID 85 (P): ----- ----- 0.268 0.097 -1.499 ----- RESID 86 (V): 1.984 ----- 0.276 -0.986 -0.500 0.098 RESID 87 (H): 4.200 ----- ----- 0.862 -0.895 0.993 RESID 88 (A): -0.614 ----- -0.822 -0.859 -0.362 -0.379 RESID 89 (G): -0.112 ----- -1.751 0.039 ----- -0.369 RESID 90 (P): ----- ----- 0.507 -0.414 -1.549 ----- RESID 91 (I): 5.124 ----- 0.320 -0.638 -0.831 0.172 RESID 92 (A): 0.865 ----- -2.273 -0.569 -1.195 -0.201 RESID 93 (P): ----- ----- 0.990 -0.887 -1.250 ----- RESID 94 (G): 8.515 ----- 0.415 -0.040 ----- 0.462 RESID 95 (Q): 1.220 ----- -0.121 -0.013 -2.173 -0.129 RESID 96 (M): 1.774 ----- 0.177 0.833 -0.919 0.119 RESID 97 (R): -0.916 ----- -1.216 -1.579 -1.972 0.070 RESID 98 (E): -2.430 ----- -0.315 -0.836 -0.678 -0.162 RESID 99 (P): ----- ----- 0.477 0.237 ----- ----- RESID 100 (R): 1.280 ----- -0.012 -1.300 -1.736 1.233 RESID 101 (G): 8.442 ----- 0.055 0.596 ----- 2.390 RESID 102 (S): -0.243 ----- 1.082 -0.151 -1.049 0.818 RESID 103 (D): -0.412 ----- 1.888 -0.495 0.241 -0.058 RESID 104 (I): 7.096 ----- -3.795 1.293 -1.704 -0.071 RESID 105 (A): -5.689 ----- -0.324 -1.535 -1.545 -0.642 RESID 106 (G): -4.330 ----- -1.763 -0.813 ----- -0.368 RESID 107 (T): -1.515 ----- 1.357 -1.496 -0.799 0.205 RESID 108 (T): -6.441 ----- -0.887 -0.974 -0.800 -0.516 RESID 109 (S): -4.559 ----- 0.409 -3.244 -0.861 -0.704 RESID 110 (T): -1.035 ----- 0.171 -0.950 0.397 0.437 RESID 111 (L): -0.735 ----- -0.065 -1.248 -1.129 0.033 RESID 112 (Q): -1.023 ----- 1.121 -0.132 -0.849 -0.729 RESID 113 (E): 1.112 ----- -1.285 -0.730 -0.865 -0.053 RESID 114 (Q): -1.181 ----- -0.406 0.137 -1.999 -0.227 RESID 115 (I): -1.659 ----- 1.190 0.373 -0.492 -0.049 RESID 116 (G): 3.219 ----- 0.436 -0.066 ----- -0.012 RESID 117 (W): 0.849 ----- 0.733 2.917 -2.645 0.381 RESID 118 (M): -1.716 ----- 0.093 1.459 1.543 0.078 RESID 119 (T): -3.647 ----- -0.930 -0.888 0.352 0.019 RESID 120 (H): 0.375 ----- ----- 0.378 -3.231 -0.709 RESID 121 (N): -0.418 ----- -0.800 -1.826 0.984 -0.097 RESID 123 (P): ----- ----- 1.450 0.496 -0.484 ----- RESID 124 (I): 0.957 ----- 1.475 1.546 -0.668 -0.461 RESID 125 (P): ----- ----- -0.774 0.306 -1.956 ----- RESID 126 (V): -2.364 ----- -0.608 -0.340 -0.609 0.854 RESID 127 (G): -2.349 ----- -0.839 -0.499 ----- -0.777 RESID 128 (E): -0.187 ----- 0.934 -1.299 -1.083 -0.035 RESID 129 (I): 1.836 ----- -1.408 1.187 0.657 0.013 RESID 130 (Y): -3.004 ----- 0.926 -5.135 -1.931 -0.548 RESID 131 (K): -2.572 ----- -1.184 0.179 -1.073 0.104 RESID 132 (R): -1.017 ----- 0.197 0.105 -1.337 -0.361 RESID 133 (W): 2.689 ----- -0.537 -1.025 0.182 0.253 RESID 134 (I): -0.341 ----- -0.045 -0.805 -0.547 0.454 RESID 135 (I): 1.562 ----- 0.387 0.394 -1.084 0.616 RESID 136 (L): 2.003 ----- 1.830 0.323 -1.094 -0.014 RESID 137 (G): 1.342 ----- -0.517 -0.135 ----- 0.055 RESID 138 (L): 0.367 ----- 0.109 -0.015 -0.408 1.084 RESID 139 (N): 0.331 ----- 0.303 -0.012 0.091 0.269 RESID 140 (K): -0.699 ----- -0.138 0.127 -0.793 -0.050 RESID 141 (I): 0.354 ----- 0.377 -0.664 -0.632 -0.125 RESID 142 (V): 0.726 ----- 1.935 -0.641 -0.466 0.226 RESID 143 (R): -1.372 ----- -0.674 -0.531 -1.468 -0.424 RESID 144 (M): -0.113 ----- 0.409 0.353 -1.350 0.193 RESID 145 (Y): -2.469 ----- 0.751 -1.282 -0.640 -0.064 RESID 146 (S): 0.848 ----- ----- 0.616 -1.614 -0.449 RESID 147 (P): ----- ----- 0.834 0.219 -0.955 ----- RESID 148 (T): 1.498 ----- -1.826 0.328 -1.367 0.159 RESID 149 (S): 0.960 ----- -0.587 -3.957 0.578 -0.591 RESID 150 (I): 1.625 ----- -1.817 -2.506 -0.459 0.650 RESID 151 (L): -0.306 ----- 0.609 -1.474 -1.616 -0.647 RESID 152 (D): 2.362 ----- -0.235 0.621 0.383 -0.256 RESID 153 (I): -1.013 ----- -1.379 -1.212 -0.749 -0.255 RESID 154 (R): -1.955 ----- 0.719 -0.308 -0.936 0.242 RESID 155 (Q): 1.727 ----- 0.675 -0.673 -2.878 0.057 RESID 156 (G): 3.366 ----- -1.380 1.249 ----- 0.770 RESID 157 (P): ----- ----- -0.216 0.553 -2.303 ----- RESID 158 (K): -0.593 ----- -0.067 -1.694 -1.557 0.391 RESID 159 (E): 4.012 ----- -0.239 -0.549 0.640 -0.605 RESID 160 (P): ----- ----- 0.605 -0.246 -0.572 ----- RESID 161 (F): 3.053 ----- -0.064 0.265 -1.278 0.216 RESID 162 (R): -1.477 ----- -0.118 0.658 0.228 0.576 RESID 163 (D): -1.484 ----- 0.607 -0.127 -1.326 -0.847 RESID 164 (Y): 2.935 ----- -1.800 -1.885 -0.891 -0.078 RESID 165 (V): 1.481 ----- -0.068 -0.955 -0.555 0.179 RESID 166 (D): -1.674 ----- -0.201 -0.270 0.301 -0.370 RESID 167 (R): -0.248 ----- 0.283 -0.088 -0.519 -0.103 RESID 168 (F): 3.350 ----- 0.076 -0.097 -0.375 0.359 RESID 169 (Y): -2.611 ----- 1.492 0.511 -2.013 -0.167 RESID 170 (K): 1.756 ----- 0.221 0.132 -0.543 -0.183 RESID 171 (T): 0.237 ----- -0.384 -0.244 -0.824 -0.282 RESID 172 (L): 0.752 ----- -0.755 -0.478 -0.444 -0.247 RESID 173 (R): -1.872 ----- -0.267 -0.483 -0.464 -0.141 RESID 174 (A): 2.558 ----- 1.261 0.910 -1.330 0.224 RESID 175 (E): -0.475 ----- ----- 1.677 -1.155 0.454 RESID 176 (Q): ----- ----- 1.298 0.400 -0.555 ----- RESID 177 (A): -3.448 ----- 1.859 1.797 -2.938 -0.325 RESID 178 (S): -0.997 ----- -0.877 -0.810 -1.438 -0.301 RESID 179 (Q): 0.106 ----- ----- -2.823 -0.095 -0.694 RESID 182 (K): ----- ----- -1.834 ----- ----- ----- RESID 183 (N): 0.406 ----- -1.833 -3.252 -0.415 -0.002 RESID 184 (A): 1.407 ----- -0.701 -1.704 -0.291 0.467 RESID 185 (A): 1.362 ----- -0.584 -2.505 -0.914 0.311 RESID 186 (T): 4.686 ----- -1.370 -0.900 -0.578 0.062 RESID 187 (E): 0.251 ----- 0.386 0.653 -1.925 0.360 RESID 188 (T): -0.497 ----- 0.551 -0.012 -1.927 -0.597 RESID 189 (L): -0.008 ----- -0.832 -1.108 0.055 -0.153 RESID 190 (L): -0.531 ----- 2.489 -0.795 -0.573 -0.191 RESID 191 (V): 4.851 ----- -1.178 1.456 -0.246 0.058 RESID 192 (Q): -3.772 ----- -0.064 -0.177 -0.628 -0.784 RESID 193 (N): 0.782 ----- 0.917 -0.514 -1.611 -0.619 RESID 194 (A): 2.360 ----- -1.096 -0.637 -1.724 -0.248 RESID 195 (N): 0.001 ----- -2.374 -1.191 -2.742 0.757 RESID 196 (P): ----- ----- 0.743 0.266 -0.605 ----- RESID 197 (D): -1.548 ----- 0.974 0.523 -0.282 -1.369 RESID 198 (C): -2.462 ----- 0.404 1.302 -1.209 0.369 RESID 199 (K): 1.017 ----- -0.350 0.953 -0.978 0.848 RESID 200 (T): 0.716 ----- -0.141 0.457 -0.107 -0.188 RESID 201 (I): 0.991 ----- 0.114 -0.003 -0.587 -0.342 RESID 202 (L): -1.197 ----- 1.719 -0.622 -0.441 -0.082 RESID 203 (K): 0.795 ----- 1.246 0.346 -1.841 -0.062 RESID 204 (A): -0.573 ----- 1.219 1.154 -1.824 -0.349 RESID 205 (L): -1.639 ----- 0.845 1.668 -1.222 0.073 RESID 206 (G): -2.462 ----- -3.196 -0.418 ----- -1.041 RESID 207 (P): ----- ----- 0.489 -0.898 -1.156 ----- RESID 208 (G): 3.119 ----- 0.555 0.713 ----- 0.570 RESID 209 (A): -0.188 ----- 0.343 -0.512 -0.563 -0.664 RESID 210 (T): -1.192 ----- -0.176 -1.627 0.766 0.498 RESID 211 (L): -0.880 ----- 0.113 -0.867 -1.252 0.069 RESID 212 (E): -1.437 ----- 0.766 -0.088 -1.115 -0.182 RESID 213 (E): 0.747 ----- 1.355 0.124 -0.402 0.126 RESID 214 (M): 1.116 ----- -1.010 -0.061 -0.363 0.038 RESID 215 (M): -2.288 ----- 1.493 0.513 -0.289 0.276 RESID 216 (T): 1.994 ----- -0.206 -0.240 -0.628 0.254 RESID 217 (A): -1.095 ----- 1.225 0.046 -0.567 -0.170 RESID 218 (C): -4.877 ----- 1.520 1.808 -0.871 -0.319 RESID 219 (Q): 0.922 ----- 0.262 0.871 -0.580 0.074 RESID 220 (G): -3.174 ----- 0.628 -0.549 ----- -0.173 DATA CS_STAT_INFO N RMS: 2.439 ppm Count: 196 Average Difference: -0.030 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 206 Average Difference: -0.025 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.107 ppm Count: 214 Average Difference: 0.307 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 196 Average Difference: 0.911 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 196 Average Difference: 0.014 +/- 0.449 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.795 4.996 RESID 2 (I): C 175.063 175.063 174.509 0.554 RESID 2 (I): CA 60.065 60.065 59.880 0.185 RESID 2 (I): CB 36.867 36.867 41.153 -4.286 RESID 2 (I): H 8.831 8.831 8.073 0.758 RESID 3 (V): N 123.354 123.354 124.392 -1.038 RESID 3 (V): C 173.617 173.617 173.534 0.083 RESID 3 (V): CA 58.823 58.823 60.105 -1.282 RESID 3 (V): CB 34.329 34.329 37.026 -2.697 RESID 3 (V): H 8.860 8.860 9.008 -0.148 RESID 4 (Q): N 122.481 122.481 123.820 -1.339 RESID 4 (Q): C 176.888 176.888 175.611 1.277 RESID 4 (Q): CA 54.550 54.550 54.672 -0.122 RESID 4 (Q): CB 29.830 29.830 30.567 -0.737 RESID 4 (Q): H 8.296 8.296 8.536 -0.240 RESID 5 (N): N 124.947 124.947 124.744 0.203 RESID 5 (N): C 177.119 177.119 177.055 0.064 RESID 5 (N): CA 50.735 50.735 53.439 -2.704 RESID 5 (N): CB 38.044 38.044 39.600 -1.556 RESID 5 (N): H 8.826 8.826 8.885 -0.059 RESID 6 (L): N 119.183 119.183 124.202 -5.019 RESID 6 (L): C 178.117 178.117 177.617 0.500 RESID 6 (L): CA 56.988 56.988 57.435 -0.447 RESID 6 (L): CB 40.486 40.486 42.149 -1.663 RESID 6 (L): H 8.105 8.105 8.764 -0.659 RESID 7 (Q): N 116.388 116.388 118.016 -1.628 RESID 7 (Q): C 176.227 176.227 176.081 0.146 RESID 7 (Q): CA 55.791 55.791 55.259 0.532 RESID 7 (Q): CB 27.704 27.704 28.850 -1.146 RESID 7 (Q): H 7.501 7.501 8.366 -0.865 RESID 8 (G): N 108.183 108.183 106.068 2.115 RESID 8 (G): C 174.173 174.173 173.851 0.322 RESID 8 (G): CA 45.064 45.064 45.138 -0.074 RESID 8 (G): H 8.026 8.026 7.557 0.469 RESID 9 (Q): N 120.487 120.487 119.111 1.376 RESID 9 (Q): C 175.131 175.131 175.515 -0.384 RESID 9 (Q): CA 53.886 53.886 55.090 -1.204 RESID 9 (Q): CB 28.735 28.735 29.210 -0.475 RESID 9 (Q): H 7.851 7.851 7.996 -0.145 RESID 10 (M): N 121.210 121.210 122.605 -1.395 RESID 10 (M): C 175.932 175.932 176.632 -0.700 RESID 10 (M): CA 53.785 53.785 53.817 -0.032 RESID 10 (M): CB 30.347 30.347 30.934 -0.587 RESID 10 (M): H 8.400 8.400 8.594 -0.194 RESID 11 (V): N 120.416 120.416 120.302 0.114 RESID 11 (V): C 174.205 174.205 174.254 -0.049 RESID 11 (V): CA 59.235 59.235 59.059 0.176 RESID 11 (V): CB 34.596 34.596 35.064 -0.468 RESID 11 (V): H 9.040 9.040 8.911 0.129 RESID 12 (H): N 121.909 121.909 119.482 2.427 RESID 12 (H): CA 56.870 56.870 54.106 2.764 RESID 12 (H): CB 31.668 31.668 30.350 1.318 RESID 12 (H): H 8.642 8.642 7.594 1.048 RESID 13 (Q): N 126.082 126.082 123.964 2.118 RESID 13 (Q): C 173.720 173.720 174.637 -0.917 RESID 13 (Q): CA 53.626 53.626 54.300 -0.674 RESID 13 (Q): CB 31.475 31.475 30.475 1.000 RESID 13 (Q): H 7.896 7.896 8.198 -0.302 RESID 14 (A): N 125.781 125.781 127.527 -1.746 RESID 14 (A): C 178.131 178.131 177.965 0.166 RESID 14 (A): CA 51.739 51.739 52.303 -0.564 RESID 14 (A): CB 18.009 18.009 19.554 -1.545 RESID 14 (A): H 8.247 8.247 8.352 -0.105 RESID 15 (I): N 121.877 121.877 121.548 0.329 RESID 15 (I): C 174.650 174.650 176.740 -2.090 RESID 15 (I): CA 61.603 61.603 61.596 0.007 RESID 15 (I): CB 37.613 37.613 37.951 -0.338 RESID 15 (I): H 8.202 8.202 8.411 -0.209 RESID 16 (S): N 123.697 123.697 121.808 1.889 RESID 16 (S): C 174.298 174.298 174.531 -0.233 RESID 16 (S): CA 55.836 55.836 56.649 -0.813 RESID 16 (S): CB 63.057 63.057 64.243 -1.186 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.173 0.654 RESID 17 (P): CA 64.869 64.869 65.207 -0.337 RESID 17 (P): CB 31.142 31.142 31.786 -0.644 RESID 18 (R): N 116.504 116.504 117.240 -0.736 RESID 18 (R): C 179.351 179.351 178.048 1.303 RESID 18 (R): CA 58.833 58.833 59.904 -1.071 RESID 18 (R): CB 28.926 28.926 30.115 -1.189 RESID 18 (R): H 7.897 7.897 7.675 0.222 RESID 19 (T): N 119.908 119.908 117.720 2.188 RESID 19 (T): C 175.817 175.817 176.720 -0.903 RESID 19 (T): CA 65.762 65.762 66.706 -0.944 RESID 19 (T): CB 67.762 67.762 68.409 -0.647 RESID 19 (T): H 7.618 7.618 7.356 0.262 RESID 20 (L): N 121.346 121.346 121.640 -0.294 RESID 20 (L): C 178.591 178.591 178.823 -0.232 RESID 20 (L): CA 57.830 57.830 58.233 -0.403 RESID 20 (L): CB 40.426 40.426 41.489 -1.063 RESID 20 (L): H 7.956 7.956 8.556 -0.600 RESID 21 (N): N 116.331 116.331 117.349 -1.018 RESID 21 (N): C 177.526 177.526 177.371 0.155 RESID 21 (N): CA 55.679 55.679 56.167 -0.488 RESID 21 (N): CB 37.657 37.657 38.354 -0.697 RESID 21 (N): H 8.517 8.517 8.305 0.212 RESID 22 (A): N 122.526 122.526 123.335 -0.809 RESID 22 (A): CA 54.428 54.428 55.154 -0.726 RESID 22 (A): CB 17.409 17.409 18.115 -0.706 RESID 22 (A): H 7.702 7.702 7.961 -0.259 RESID 23 (W): C 175.906 175.906 178.105 -2.199 RESID 23 (W): CA 58.122 58.122 60.172 -2.050 RESID 23 (W): CB 29.341 29.341 29.861 -0.520 RESID 24 (V): N 118.480 118.480 119.555 -1.075 RESID 24 (V): C 178.306 178.306 177.513 0.793 RESID 24 (V): CA 66.097 66.097 65.716 0.381 RESID 24 (V): CB 30.675 30.675 31.510 -0.835 RESID 24 (V): H 8.221 8.221 8.185 0.036 RESID 25 (K): N 118.035 118.035 121.021 -2.986 RESID 25 (K): C 178.704 178.704 178.490 0.214 RESID 25 (K): CA 58.386 58.386 59.713 -1.327 RESID 25 (K): CB 30.792 30.792 32.319 -1.527 RESID 25 (K): H 7.698 7.698 7.523 0.175 RESID 26 (V): C 177.469 177.469 177.996 -0.527 RESID 26 (V): CA 65.601 65.601 66.656 -1.055 RESID 27 (V): N 120.533 120.533 118.763 1.770 RESID 27 (V): C 179.017 179.017 177.778 1.239 RESID 27 (V): CA 65.302 65.302 66.001 -0.699 RESID 27 (V): CB 29.846 29.846 30.634 -0.788 RESID 27 (V): H 7.246 7.246 7.366 -0.120 RESID 28 (E): N 119.999 119.999 118.985 1.014 RESID 28 (E): C 178.548 178.548 179.315 -0.767 RESID 28 (E): CA 58.829 58.829 59.475 -0.646 RESID 28 (E): CB 28.996 28.996 29.470 -0.474 RESID 28 (E): H 8.163 8.163 7.510 0.653 RESID 29 (E): N 116.358 116.358 118.675 -2.317 RESID 29 (E): C 178.425 178.425 178.885 -0.460 RESID 29 (E): CA 58.042 58.042 57.981 0.061 RESID 29 (E): CB 29.953 29.953 30.335 -0.382 RESID 29 (E): H 8.002 8.002 8.021 -0.019 RESID 30 (K): N 115.943 115.943 120.023 -4.080 RESID 30 (K): C 176.723 176.723 175.680 1.043 RESID 30 (K): CA 54.979 54.979 53.943 1.036 RESID 30 (K): CB 31.428 31.428 29.964 1.464 RESID 30 (K): H 8.310 8.310 8.332 -0.022 RESID 31 (A): N 123.665 123.665 123.403 0.262 RESID 31 (A): C 174.015 174.015 176.702 -2.687 RESID 31 (A): CA 52.642 52.642 54.454 -1.812 RESID 31 (A): CB 16.588 16.588 18.452 -1.864 RESID 31 (A): H 7.781 7.781 7.294 0.487 RESID 32 (F): N 113.862 113.862 117.218 -3.356 RESID 32 (F): C 174.661 174.661 174.527 0.134 RESID 32 (F): CA 57.609 57.609 55.964 1.645 RESID 32 (F): CB 36.578 36.578 38.036 -1.458 RESID 32 (F): H 7.179 7.179 8.099 -0.920 RESID 33 (S): N 114.864 114.864 118.334 -3.470 RESID 33 (S): C 173.330 173.330 174.569 -1.239 RESID 33 (S): CA 56.575 56.575 57.670 -1.095 RESID 33 (S): CB 62.710 62.710 63.503 -0.793 RESID 33 (S): H 7.105 7.105 7.588 -0.483 RESID 34 (P): C 178.587 178.587 178.512 0.075 RESID 34 (P): CA 65.758 65.758 65.349 0.409 RESID 34 (P): CB 30.853 30.853 31.845 -0.991 RESID 35 (E): N 116.240 116.240 117.480 -1.240 RESID 35 (E): C 177.344 177.344 178.732 -1.388 RESID 35 (E): CA 58.325 58.325 58.979 -0.654 RESID 35 (E): CB 28.896 28.896 29.105 -0.209 RESID 35 (E): H 8.506 8.506 8.866 -0.360 RESID 36 (V): N 117.206 117.206 119.805 -2.599 RESID 36 (V): C 176.812 176.812 177.645 -0.833 RESID 36 (V): CA 64.643 64.643 66.195 -1.553 RESID 36 (V): CB 30.708 30.708 31.765 -1.057 RESID 36 (V): H 8.179 8.179 7.974 0.205 RESID 37 (I): N 119.576 119.576 120.457 -0.881 RESID 37 (I): C 175.364 175.364 174.965 0.399 RESID 37 (I): CA 67.294 67.294 67.129 0.165 RESID 37 (I): CB 34.031 34.031 35.558 -1.527 RESID 37 (I): H 7.438 7.438 7.545 -0.107 RESID 38 (P): C 180.208 180.208 179.078 1.130 RESID 38 (P): CA 64.991 64.991 65.981 -0.990 RESID 38 (P): CB 29.647 29.647 31.598 -1.951 RESID 39 (M): N 116.413 116.413 116.614 -0.201 RESID 39 (M): C 177.328 177.328 178.320 -0.992 RESID 39 (M): CA 57.774 57.774 57.840 -0.066 RESID 39 (M): CB 31.107 31.107 31.849 -0.742 RESID 39 (M): H 7.024 7.024 7.535 -0.511 RESID 40 (F): N 120.989 120.989 121.123 -0.134 RESID 40 (F): C 178.739 178.739 177.226 1.513 RESID 40 (F): CA 61.458 61.458 61.938 -0.480 RESID 40 (F): CB 37.571 37.571 38.899 -1.328 RESID 40 (F): H 8.736 8.736 8.994 -0.258 RESID 41 (S): N 114.834 114.834 116.198 -1.364 RESID 41 (S): C 175.784 175.784 176.559 -0.775 RESID 41 (S): CA 61.979 61.979 61.413 0.567 RESID 41 (S): H 8.329 8.329 8.130 0.199 RESID 42 (A): N 122.458 122.458 125.280 -2.822 RESID 42 (A): C 180.324 180.324 180.268 0.056 RESID 42 (A): CA 54.372 54.372 54.667 -0.295 RESID 42 (A): CB 17.418 17.418 18.567 -1.149 RESID 42 (A): H 7.710 7.710 7.578 0.132 RESID 44 (S): N 109.668 109.668 110.676 -1.008 RESID 44 (S): C 174.789 174.789 174.197 0.592 RESID 44 (S): CA 57.032 57.032 57.234 -0.202 RESID 44 (S): CB 62.801 62.801 62.628 0.173 RESID 44 (S): H 7.079 7.079 7.577 -0.498 RESID 45 (E): N 125.622 125.622 122.945 2.677 RESID 45 (E): C 178.227 178.227 177.382 0.845 RESID 45 (E): CA 57.752 57.752 57.341 0.411 RESID 45 (E): CB 28.288 28.288 29.075 -0.787 RESID 45 (E): H 7.015 7.015 7.250 -0.235 RESID 46 (G): N 115.828 115.828 110.832 4.996 RESID 46 (G): C 174.318 174.318 173.925 0.393 RESID 46 (G): CA 45.438 45.438 45.209 0.229 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.560 -4.276 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.977 0.722 RESID 47 (A): CB 19.291 19.291 19.337 -0.046 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.507 -6.058 RESID 48 (T): C 174.625 174.625 174.599 0.026 RESID 48 (T): CA 59.499 59.499 59.434 0.065 RESID 48 (T): CB 68.913 68.913 68.721 0.192 RESID 48 (T): H 8.718 8.718 7.966 0.752 RESID 49 (P): C 176.943 176.943 178.582 -1.639 RESID 49 (P): CA 66.751 66.751 66.170 0.581 RESID 49 (P): CB 29.736 29.736 31.645 -1.909 RESID 50 (Q): N 116.424 116.424 117.282 -0.858 RESID 50 (Q): C 178.919 178.919 177.810 1.109 RESID 50 (Q): CA 59.693 59.693 59.175 0.518 RESID 50 (Q): CB 28.084 28.084 28.348 -0.264 RESID 50 (Q): H 8.342 8.342 8.226 0.116 RESID 51 (D): N 120.826 120.826 120.330 0.496 RESID 51 (D): C 178.224 178.224 179.005 -0.781 RESID 51 (D): CA 57.228 57.228 57.199 0.029 RESID 51 (D): CB 40.617 40.617 40.491 0.126 RESID 51 (D): H 7.919 7.919 7.599 0.320 RESID 52 (L): N 120.317 120.317 119.847 0.470 RESID 52 (L): C 178.982 178.982 179.062 -0.080 RESID 52 (L): CA 57.690 57.690 58.050 -0.360 RESID 52 (L): CB 39.442 39.442 41.736 -2.294 RESID 52 (L): H 8.039 8.039 8.316 -0.277 RESID 53 (N): N 118.163 118.163 117.250 0.913 RESID 53 (N): C 178.149 178.149 177.560 0.589 RESID 53 (N): CA 56.040 56.040 56.140 -0.100 RESID 53 (N): CB 36.716 36.716 38.356 -1.640 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.107 2.076 RESID 54 (T): C 177.093 177.093 176.758 0.335 RESID 54 (T): CA 66.747 66.747 66.786 -0.039 RESID 54 (T): CB 67.605 67.605 68.571 -0.966 RESID 54 (T): H 8.362 8.362 8.003 0.359 RESID 55 (M): N 120.374 120.374 120.463 -0.089 RESID 55 (M): C 179.477 179.477 178.716 0.761 RESID 55 (M): CA 59.922 59.922 58.621 1.301 RESID 55 (M): CB 32.091 32.091 32.135 -0.044 RESID 55 (M): H 7.905 7.905 7.946 -0.041 RESID 56 (L): N 121.034 121.034 120.495 0.539 RESID 56 (L): C 178.977 178.977 179.456 -0.479 RESID 56 (L): CA 57.690 57.690 58.306 -0.616 RESID 56 (L): CB 40.223 40.223 41.511 -1.288 RESID 56 (L): H 8.525 8.525 7.994 0.531 RESID 57 (N): N 116.447 116.447 118.557 -2.110 RESID 57 (N): C 177.102 177.102 178.163 -1.061 RESID 57 (N): CA 54.773 54.773 56.006 -1.233 RESID 57 (N): CB 37.490 37.490 37.974 -0.484 RESID 57 (N): H 8.375 8.375 8.673 -0.298 RESID 58 (T): N 111.724 111.724 115.510 -3.786 RESID 58 (T): C 174.958 174.958 175.705 -0.747 RESID 58 (T): CA 63.653 63.653 65.552 -1.899 RESID 58 (T): CB 68.986 68.986 69.138 -0.152 RESID 58 (T): H 7.483 7.483 7.743 -0.260 RESID 59 (V): N 120.153 120.153 114.512 5.641 RESID 59 (V): C 175.994 175.994 176.751 -0.757 RESID 59 (V): CA 62.564 62.564 60.274 2.290 RESID 59 (V): CB 30.523 30.523 31.619 -1.096 RESID 59 (V): H 7.307 7.307 7.428 -0.121 RESID 60 (G): N 113.309 113.309 110.590 2.719 RESID 60 (G): C 174.472 174.472 175.279 -0.807 RESID 60 (G): CA 44.892 44.892 47.187 -2.295 RESID 60 (G): H 8.197 8.197 7.471 0.726 RESID 61 (G): N 108.981 108.981 108.356 0.625 RESID 61 (G): C 173.931 173.931 175.348 -1.417 RESID 61 (G): CA 44.938 44.938 45.777 -0.839 RESID 61 (G): H 8.205 8.205 8.261 -0.056 RESID 62 (H): N 119.423 119.423 123.302 -3.879 RESID 62 (H): CA 55.375 55.375 54.702 0.673 RESID 62 (H): CB 28.338 28.338 28.587 -0.249 RESID 62 (H): H 8.249 8.249 7.580 0.669 RESID 63 (Q): N 120.112 120.112 124.942 -4.830 RESID 63 (Q): C 178.619 178.619 176.830 1.789 RESID 63 (Q): CA 60.016 60.016 59.390 0.626 RESID 63 (Q): CB 27.470 27.470 28.387 -0.917 RESID 63 (Q): H 8.312 8.312 8.081 0.231 RESID 64 (A): N 122.070 122.070 122.614 -0.544 RESID 64 (A): C 180.645 180.645 178.625 2.020 RESID 64 (A): CA 54.363 54.363 54.753 -0.390 RESID 64 (A): CB 16.830 16.830 17.937 -1.107 RESID 64 (A): H 8.646 8.646 8.603 0.043 RESID 65 (A): N 122.101 122.101 120.941 1.160 RESID 65 (A): C 179.165 179.165 179.130 0.035 RESID 65 (A): CA 54.323 54.323 54.689 -0.366 RESID 65 (A): CB 17.403 17.403 18.338 -0.935 RESID 65 (A): H 7.938 7.938 7.807 0.131 RESID 66 (M): N 115.922 115.922 118.477 -2.555 RESID 66 (M): C 179.437 179.437 178.359 1.078 RESID 66 (M): CA 56.210 56.210 58.294 -2.084 RESID 66 (M): CB 29.680 29.680 32.010 -2.330 RESID 66 (M): H 8.328 8.328 8.482 -0.154 RESID 67 (Q): N 120.598 120.598 118.424 2.174 RESID 67 (Q): C 178.374 178.374 178.656 -0.282 RESID 67 (Q): CA 58.420 58.420 58.869 -0.449 RESID 67 (Q): CB 26.882 26.882 28.346 -1.464 RESID 67 (Q): H 8.174 8.174 8.218 -0.044 RESID 68 (M): N 119.693 119.693 118.974 0.719 RESID 68 (M): C 179.669 179.669 179.016 0.653 RESID 68 (M): CA 58.406 58.406 59.477 -1.071 RESID 68 (M): CB 31.717 31.717 32.597 -0.880 RESID 68 (M): H 7.557 7.557 7.725 -0.168 RESID 69 (L): N 123.248 123.248 119.870 3.378 RESID 69 (L): C 178.454 178.454 178.802 -0.348 RESID 69 (L): CA 58.521 58.521 57.979 0.542 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.287 8.287 8.403 -0.116 RESID 70 (K): N 119.528 119.528 120.318 -0.790 RESID 70 (K): C 178.891 178.891 178.606 0.285 RESID 70 (K): CA 59.369 59.369 60.093 -0.724 RESID 70 (K): CB 30.800 30.800 32.296 -1.496 RESID 70 (K): H 8.306 8.306 8.355 -0.049 RESID 71 (E): N 119.059 119.059 118.134 0.925 RESID 71 (E): C 179.464 179.464 179.258 0.206 RESID 71 (E): CA 59.103 59.103 59.390 -0.287 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.163 8.163 7.966 0.197 RESID 72 (T): N 117.976 117.976 117.341 0.635 RESID 72 (T): C 175.916 175.916 176.337 -0.421 RESID 72 (T): CA 66.907 66.907 67.308 -0.401 RESID 72 (T): CB 68.163 68.163 68.790 -0.627 RESID 72 (T): H 7.794 7.794 7.705 0.089 RESID 73 (I): N 122.293 122.293 122.205 0.088 RESID 73 (I): C 176.844 176.844 177.707 -0.863 RESID 73 (I): CA 65.347 65.347 65.723 -0.376 RESID 73 (I): CB 37.020 37.020 37.869 -0.849 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 117.732 -0.776 RESID 74 (N): C 178.642 178.642 177.731 0.911 RESID 74 (N): CA 55.588 55.588 56.110 -0.522 RESID 74 (N): CB 37.023 37.023 37.792 -0.769 RESID 74 (N): H 8.165 8.165 8.610 -0.445 RESID 75 (E): N 122.128 122.128 120.818 1.310 RESID 75 (E): C 179.549 179.549 178.801 0.748 RESID 75 (E): CA 58.896 58.896 59.201 -0.305 RESID 75 (E): CB 28.408 28.408 29.438 -1.030 RESID 75 (E): H 7.915 7.915 7.917 -0.002 RESID 76 (E): N 120.857 120.857 119.230 1.627 RESID 76 (E): C 179.419 179.419 178.578 0.841 RESID 76 (E): CA 57.647 57.647 58.385 -0.738 RESID 76 (E): CB 26.078 26.078 28.410 -2.332 RESID 76 (E): H 8.090 8.090 8.132 -0.042 RESID 77 (A): N 124.318 124.318 121.464 2.854 RESID 77 (A): C 178.886 178.886 179.182 -0.296 RESID 77 (A): CA 54.437 54.437 54.983 -0.545 RESID 77 (A): CB 16.640 16.640 18.100 -1.460 RESID 77 (A): H 8.246 8.246 7.973 0.273 RESID 78 (A): N 119.667 119.667 120.719 -1.052 RESID 78 (A): C 181.374 181.374 179.294 2.080 RESID 78 (A): CA 54.261 54.261 54.768 -0.507 RESID 78 (A): CB 16.777 16.777 18.263 -1.486 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.730 1.742 RESID 79 (E): C 178.435 178.435 178.295 0.140 RESID 79 (E): CA 58.099 58.099 58.825 -0.726 RESID 79 (E): CB 28.086 28.086 29.781 -1.695 RESID 79 (E): H 7.696 7.696 7.598 0.098 RESID 80 (W): N 121.572 121.572 122.319 -0.747 RESID 80 (W): C 179.617 179.617 178.018 1.599 RESID 80 (W): CA 61.361 61.361 60.919 0.443 RESID 80 (W): CB 28.839 28.839 29.695 -0.856 RESID 80 (W): H 8.413 8.413 8.760 -0.347 RESID 81 (D): N 120.002 120.002 118.382 1.620 RESID 81 (D): C 178.558 178.558 178.505 0.053 RESID 81 (D): CA 57.136 57.136 57.268 -0.132 RESID 81 (D): CB 38.951 38.951 39.937 -0.986 RESID 81 (D): H 8.161 8.161 8.135 0.026 RESID 82 (R): N 121.010 121.010 119.486 1.524 RESID 82 (R): C 178.218 178.218 178.290 -0.072 RESID 82 (R): CA 58.773 58.773 58.671 0.102 RESID 82 (R): CB 29.605 29.605 30.264 -0.659 RESID 82 (R): H 7.766 7.766 7.329 0.437 RESID 83 (L): N 117.107 117.107 118.319 -1.212 RESID 83 (L): C 176.303 176.303 177.132 -0.829 RESID 83 (L): CA 54.728 54.728 56.573 -1.845 RESID 83 (L): CB 41.570 41.570 42.468 -0.898 RESID 83 (L): H 7.525 7.525 7.741 -0.216 RESID 84 (H): N 117.358 117.358 115.368 1.990 RESID 84 (H): CA 52.667 52.667 52.492 0.175 RESID 84 (H): CB 26.492 26.492 29.839 -3.347 RESID 84 (H): H 7.603 7.603 7.857 -0.254 RESID 85 (P): C 177.121 177.121 176.878 0.243 RESID 85 (P): CA 62.693 62.693 62.703 -0.010 RESID 85 (P): CB 30.970 30.970 32.344 -1.374 RESID 86 (V): N 121.059 121.059 121.976 -0.917 RESID 86 (V): C 176.303 176.303 176.340 -0.037 RESID 86 (V): CA 61.702 61.702 63.550 -1.847 RESID 86 (V): CB 31.957 31.957 32.322 -0.365 RESID 86 (V): H 8.126 8.126 8.296 -0.170 RESID 87 (H): N 125.415 125.415 124.298 1.117 RESID 87 (H): CA 55.425 55.425 55.422 0.003 RESID 87 (H): CB 29.192 29.192 31.515 -2.324 RESID 87 (H): H 8.746 8.746 8.691 0.055 RESID 88 (A): N 127.648 127.648 128.923 -1.275 RESID 88 (A): C 177.480 177.480 178.285 -0.805 RESID 88 (A): CA 51.855 51.855 52.386 -0.531 RESID 88 (A): CB 18.400 18.400 18.591 -0.191 RESID 88 (A): H 8.377 8.377 8.566 -0.189 RESID 89 (G): N 109.302 109.302 108.396 0.906 RESID 89 (G): C 171.236 171.236 172.824 -1.588 RESID 89 (G): CA 43.948 43.948 44.215 -0.267 RESID 89 (G): H 7.929 7.929 7.152 0.777 RESID 90 (P): C 176.953 176.953 176.197 0.756 RESID 90 (P): CA 62.511 62.511 62.496 0.015 RESID 90 (P): CB 31.228 31.228 32.453 -1.225 RESID 91 (I): N 122.181 122.181 121.429 0.752 RESID 91 (I): C 175.776 175.776 176.307 -0.531 RESID 91 (I): CA 59.711 59.711 58.892 0.819 RESID 91 (I): CB 37.679 37.679 37.631 0.048 RESID 91 (I): H 8.239 8.239 8.141 0.098 RESID 92 (A): N 130.746 130.746 130.568 0.178 RESID 92 (A): C 175.049 175.049 176.845 -1.796 RESID 92 (A): CA 50.054 50.054 51.116 -1.062 RESID 92 (A): CB 17.059 17.059 18.566 -1.507 RESID 92 (A): H 8.260 8.260 8.863 -0.603 RESID 93 (P): C 178.165 178.165 177.241 0.924 RESID 93 (P): CA 63.580 63.580 64.599 -1.019 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.237 8.038 RESID 94 (G): C 174.269 174.269 173.760 0.509 RESID 94 (G): CA 44.895 44.895 44.892 0.003 RESID 94 (G): H 8.610 8.610 8.227 0.383 RESID 95 (Q): N 120.052 120.052 118.724 1.328 RESID 95 (Q): C 175.195 175.195 174.772 0.423 RESID 95 (Q): CA 54.175 54.175 54.546 -0.371 RESID 95 (Q): CB 28.925 28.925 31.568 -2.643 RESID 95 (Q): H 7.785 7.785 7.874 -0.089 RESID 96 (M): N 121.572 121.572 120.478 1.094 RESID 96 (M): C 176.072 176.072 175.231 0.841 RESID 96 (M): CA 54.297 54.297 54.627 -0.330 RESID 96 (M): CB 33.491 33.491 34.704 -1.213 RESID 96 (M): H 8.414 8.414 8.375 0.039 RESID 97 (R): N 123.907 123.907 126.824 -2.917 RESID 97 (R): C 174.875 174.875 175.745 -0.870 RESID 97 (R): CA 54.851 54.851 56.457 -1.606 RESID 97 (R): CB 29.102 29.102 31.013 -1.911 RESID 97 (R): H 8.664 8.664 8.608 0.056 RESID 98 (E): N 123.482 123.482 125.566 -2.084 RESID 98 (E): C 174.698 174.698 175.246 -0.548 RESID 98 (E): CA 53.830 53.830 55.196 -1.366 RESID 98 (E): CB 28.870 28.870 29.779 -0.908 RESID 98 (E): H 8.642 8.642 8.709 -0.067 RESID 99 (P): C 177.311 177.311 176.564 0.747 RESID 99 (P): CA 62.255 62.255 62.175 0.080 RESID 100 (R): N 122.208 122.208 120.788 1.420 RESID 100 (R): C 178.541 178.541 178.499 0.042 RESID 100 (R): CA 52.801 52.801 55.510 -2.709 RESID 100 (R): CB 29.642 29.642 32.096 -2.454 RESID 100 (R): H 9.697 9.697 8.538 1.159 RESID 101 (G): N 117.170 117.170 108.515 8.655 RESID 101 (G): C 176.082 176.082 176.062 0.020 RESID 101 (G): CA 48.020 48.020 47.575 0.445 RESID 101 (G): H 11.573 11.573 9.212 2.361 RESID 102 (S): N 115.094 115.094 115.921 -0.827 RESID 102 (S): C 176.937 176.937 176.226 0.711 RESID 102 (S): CA 60.434 60.434 61.916 -1.482 RESID 102 (S): CB 61.273 61.273 62.684 -1.411 RESID 102 (S): H 9.196 9.196 8.632 0.564 RESID 103 (D): N 123.328 123.328 123.190 0.138 RESID 103 (D): C 179.792 179.792 177.856 1.936 RESID 103 (D): CA 56.436 56.436 57.125 -0.689 RESID 103 (D): CB 40.620 40.620 40.437 0.183 RESID 103 (D): H 7.310 7.310 7.456 -0.146 RESID 104 (I): N 126.102 126.102 119.039 7.063 RESID 104 (I): C 172.720 172.720 176.534 -3.814 RESID 104 (I): CA 65.307 65.307 64.023 1.284 RESID 104 (I): CB 35.733 35.733 37.462 -1.729 RESID 104 (I): H 7.372 7.372 7.471 -0.099 RESID 105 (A): N 112.554 112.554 118.276 -5.722 RESID 105 (A): C 177.247 177.247 177.578 -0.331 RESID 105 (A): CA 50.100 50.100 51.659 -1.559 RESID 105 (A): CB 17.583 17.583 19.140 -1.557 RESID 105 (A): H 6.904 6.904 7.567 -0.663 RESID 106 (G): N 102.538 102.538 106.856 -4.318 RESID 106 (G): C 173.806 173.806 175.573 -1.767 RESID 106 (G): CA 44.927 44.927 45.747 -0.820 RESID 106 (G): H 6.898 6.898 7.265 -0.367 RESID 107 (T): N 113.544 113.544 115.393 -1.849 RESID 107 (T): C 177.016 177.016 175.583 1.433 RESID 107 (T): CA 63.516 63.516 64.879 -1.363 RESID 107 (T): CB 68.163 68.163 69.042 -0.879 RESID 107 (T): H 8.163 8.163 8.002 0.161 RESID 108 (T): N 106.573 106.573 115.558 -8.985 RESID 108 (T): C 173.268 173.268 173.079 0.189 RESID 108 (T): CA 60.605 60.605 62.422 -1.817 RESID 108 (T): CB 68.841 68.841 69.593 -0.752 RESID 108 (T): H 7.075 7.075 7.551 -0.476 RESID 109 (S): N 112.536 112.536 115.605 -3.069 RESID 109 (S): C 174.094 174.094 173.122 0.972 RESID 109 (S): CA 53.701 53.701 56.572 -2.871 RESID 109 (S): CB 65.895 65.895 65.105 0.790 RESID 109 (S): H 7.060 7.060 7.781 -0.721 RESID 110 (T): N 113.004 113.004 113.820 -0.816 RESID 110 (T): C 175.876 175.876 175.592 0.284 RESID 110 (T): CA 59.162 59.162 60.150 -0.988 RESID 110 (T): CB 70.769 70.769 71.085 -0.317 RESID 110 (T): H 8.787 8.787 8.157 0.630 RESID 111 (L): N 122.967 122.967 123.841 -0.874 RESID 111 (L): C 178.174 178.174 178.685 -0.511 RESID 111 (L): CA 56.860 56.860 58.329 -1.469 RESID 111 (L): CB 39.984 39.984 41.338 -1.354 RESID 111 (L): H 8.741 8.741 8.816 -0.075 RESID 112 (Q): N 116.024 116.024 116.583 -0.559 RESID 112 (Q): C 179.694 179.694 178.692 1.002 RESID 112 (Q): CA 59.104 59.104 59.155 -0.051 RESID 112 (Q): CB 26.831 26.831 27.686 -0.855 RESID 112 (Q): H 8.081 8.081 8.621 -0.540 RESID 113 (E): N 121.141 121.141 119.636 1.505 RESID 113 (E): C 177.759 177.759 179.092 -1.333 RESID 113 (E): CA 58.358 58.358 58.880 -0.522 RESID 113 (E): CB 28.283 28.283 28.943 -0.660 RESID 113 (E): H 7.593 7.593 7.631 -0.038 RESID 114 (Q): N 118.198 118.198 119.579 -1.381 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.382 0.201 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.209 -0.276 RESID 115 (I): N 118.448 118.448 120.118 -1.670 RESID 115 (I): C 179.560 179.560 178.184 1.376 RESID 115 (I): CA 65.155 65.155 64.888 0.267 RESID 115 (I): CB 37.279 37.279 37.758 -0.479 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.986 3.316 RESID 116 (G): C 176.050 176.050 175.639 0.411 RESID 116 (G): CA 46.771 46.771 46.855 -0.084 RESID 116 (G): H 8.091 8.091 8.105 -0.014 RESID 117 (W): N 121.876 121.876 121.235 0.641 RESID 117 (W): C 178.942 178.942 178.604 0.338 RESID 117 (W): CA 61.621 61.621 58.294 3.327 RESID 117 (W): CB 26.857 26.857 29.698 -2.841 RESID 117 (W): H 8.199 8.199 7.740 0.459 RESID 118 (M): N 116.528 116.528 117.571 -1.043 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.785 0.490 RESID 118 (M): CB 33.959 33.959 33.103 0.855 RESID 118 (M): H 8.442 8.442 8.294 0.148 RESID 119 (T): N 105.036 105.036 107.472 -2.436 RESID 119 (T): C 173.698 173.698 174.899 -1.201 RESID 119 (T): CA 60.667 60.667 61.462 -0.795 RESID 119 (T): CB 69.513 69.513 69.529 -0.016 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.080 0.748 RESID 120 (H): CA 56.865 56.865 57.155 -0.290 RESID 120 (H): CB 28.064 28.064 31.232 -3.168 RESID 120 (H): H 7.160 7.160 7.717 -0.557 RESID 121 (N): N 119.862 119.862 120.817 -0.955 RESID 121 (N): C 172.676 172.676 173.665 -0.989 RESID 121 (N): CA 48.832 48.832 51.496 -2.664 RESID 121 (N): CB 39.097 39.097 39.078 0.019 RESID 121 (N): H 7.310 7.310 7.649 -0.339 RESID 123 (P): C 177.534 177.534 176.010 1.524 RESID 123 (P): CA 63.741 63.741 63.314 0.427 RESID 123 (P): CB 31.775 31.775 32.238 -0.463 RESID 124 (I): N 122.925 122.925 122.071 0.854 RESID 124 (I): C 176.283 176.283 174.766 1.517 RESID 124 (I): CA 58.730 58.730 57.209 1.521 RESID 124 (I): CB 37.233 37.233 38.024 -0.791 RESID 124 (I): H 8.174 8.174 8.615 -0.441 RESID 125 (P): C 176.868 176.868 177.147 -0.279 RESID 125 (P): CA 62.385 62.385 62.127 0.258 RESID 125 (P): CB 27.782 27.782 29.914 -2.132 RESID 126 (V): N 116.272 116.272 118.338 -2.066 RESID 126 (V): C 176.584 176.584 177.105 -0.521 RESID 126 (V): CA 65.369 65.369 65.885 -0.516 RESID 126 (V): CB 29.835 29.835 30.551 -0.716 RESID 126 (V): H 8.968 8.968 8.093 0.875 RESID 127 (G): N 106.453 106.453 108.798 -2.345 RESID 127 (G): C 174.703 174.703 175.505 -0.802 RESID 127 (G): CA 46.759 46.759 47.233 -0.474 RESID 127 (G): H 7.649 7.649 8.427 -0.778 RESID 128 (E): N 121.659 121.659 122.043 -0.384 RESID 128 (E): C 179.564 179.564 178.783 0.781 RESID 128 (E): CA 57.803 57.803 58.962 -1.159 RESID 128 (E): CB 28.427 28.427 29.476 -1.049 RESID 128 (E): H 7.491 7.491 7.569 -0.078 RESID 129 (I): N 121.519 121.519 120.071 1.448 RESID 129 (I): C 176.160 176.160 177.308 -1.148 RESID 129 (I): CA 64.796 64.796 64.942 -0.146 RESID 129 (I): CB 37.048 37.048 37.561 -0.513 RESID 129 (I): H 7.994 7.994 7.926 0.068 RESID 130 (Y): N 117.160 117.160 119.437 -2.277 RESID 130 (Y): C 178.253 178.253 177.100 1.153 RESID 130 (Y): CA 55.169 55.169 59.844 -4.675 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.631 -0.470 RESID 131 (K): N 116.788 116.788 119.451 -2.663 RESID 131 (K): C 177.725 177.725 178.580 -0.855 RESID 131 (K): CA 59.987 59.987 59.729 0.258 RESID 131 (K): CB 31.065 31.065 32.173 -1.108 RESID 131 (K): H 7.892 7.892 7.808 0.084 RESID 132 (R): N 118.026 118.026 119.610 -1.584 RESID 132 (R): C 179.174 179.174 178.738 0.436 RESID 132 (R): CA 59.443 59.443 59.571 -0.127 RESID 132 (R): CB 28.352 28.352 29.985 -1.633 RESID 132 (R): H 7.443 7.443 7.777 -0.334 RESID 133 (W): N 122.221 122.221 118.581 3.640 RESID 133 (W): C 178.412 178.412 178.959 -0.547 RESID 133 (W): CA 57.964 57.964 58.833 -0.869 RESID 133 (W): CB 28.473 28.473 28.608 -0.135 RESID 133 (W): H 7.838 7.838 7.541 0.297 RESID 134 (I): N 119.651 119.651 120.019 -0.368 RESID 134 (I): C 178.206 178.206 178.276 -0.070 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.469 -0.570 RESID 134 (I): H 8.356 8.356 7.919 0.437 RESID 135 (I): N 121.563 121.563 120.031 1.532 RESID 135 (I): C 178.458 178.458 178.097 0.361 RESID 135 (I): CA 65.746 65.746 65.384 0.362 RESID 135 (I): CB 36.587 36.587 37.701 -1.114 RESID 135 (I): H 8.721 8.721 8.130 0.591 RESID 136 (L): N 122.910 122.910 120.923 1.987 RESID 136 (L): C 180.667 180.667 178.850 1.817 RESID 136 (L): CA 58.362 58.362 58.049 0.313 RESID 136 (L): CB 40.278 40.278 41.382 -1.104 RESID 136 (L): H 8.195 8.195 8.224 -0.029 RESID 137 (G): N 108.300 108.300 106.775 1.525 RESID 137 (G): C 175.559 175.559 176.155 -0.596 RESID 137 (G): CA 47.114 47.114 47.170 -0.056 RESID 137 (G): H 8.104 8.104 8.004 0.100 RESID 138 (L): N 123.101 123.101 122.342 0.759 RESID 138 (L): C 178.850 178.850 178.609 0.241 RESID 138 (L): CA 57.568 57.568 57.838 -0.270 RESID 138 (L): CB 40.986 40.986 41.518 -0.532 RESID 138 (L): H 9.333 9.333 8.281 1.052 RESID 139 (N): N 117.852 117.852 117.584 0.268 RESID 139 (N): C 177.742 177.742 177.388 0.354 RESID 139 (N): CA 56.533 56.533 56.803 -0.270 RESID 139 (N): CB 38.540 38.540 38.540 0.000 RESID 139 (N): H 8.600 8.600 8.362 0.238 RESID 140 (K): N 119.693 119.693 120.602 -0.909 RESID 140 (K): C 178.941 178.941 179.104 -0.163 RESID 140 (K): CA 59.532 59.532 59.339 0.193 RESID 140 (K): CB 31.590 31.590 32.381 -0.791 RESID 140 (K): H 7.498 7.498 7.558 -0.060 RESID 141 (I): N 120.496 120.496 119.561 0.935 RESID 141 (I): C 178.242 178.242 178.299 -0.057 RESID 141 (I): CA 64.715 64.715 65.220 -0.505 RESID 141 (I): CB 37.361 37.361 38.220 -0.859 RESID 141 (I): H 7.830 7.830 7.945 -0.115 RESID 142 (V): N 118.907 118.907 118.348 0.559 RESID 142 (V): C 178.837 178.837 177.190 1.647 RESID 142 (V): CA 65.073 65.073 65.413 -0.340 RESID 142 (V): CB 30.815 30.815 31.548 -0.733 RESID 142 (V): H 8.405 8.405 8.245 0.160 RESID 143 (R): N 118.053 118.053 117.193 0.860 RESID 143 (R): C 177.905 177.905 178.296 -0.391 RESID 143 (R): CA 57.985 57.985 57.784 0.201 RESID 143 (R): CB 29.022 29.022 30.051 -1.029 RESID 143 (R): H 7.497 7.497 7.989 -0.492 RESID 144 (M): N 117.938 117.938 117.878 0.060 RESID 144 (M): C 177.038 177.038 176.723 0.315 RESID 144 (M): CA 57.002 57.002 58.020 -1.018 RESID 144 (M): CB 31.937 31.937 33.415 -1.478 RESID 144 (M): H 7.794 7.794 7.550 0.244 RESID 145 (Y): N 117.996 117.996 121.601 -3.605 RESID 145 (Y): C 175.823 175.823 174.746 1.077 RESID 145 (Y): CA 58.392 58.392 59.144 -0.752 RESID 145 (Y): CB 38.055 38.055 38.343 -0.288 RESID 145 (Y): H 7.957 7.957 7.925 0.032 RESID 146 (S): N 117.703 117.703 119.200 -1.497 RESID 146 (S): CA 55.843 55.843 57.672 -1.829 RESID 146 (S): CB 62.819 62.819 61.616 1.203 RESID 146 (S): H 7.816 7.816 8.241 -0.425 RESID 147 (P): C 177.307 177.307 176.988 0.319 RESID 147 (P): CA 62.982 62.982 62.269 0.713 RESID 147 (P): CB 31.105 31.105 30.449 0.656 RESID 148 (T): N 114.189 114.189 111.653 2.536 RESID 148 (T): C 174.384 174.384 175.034 -0.650 RESID 148 (T): CA 61.754 61.754 61.881 -0.127 RESID 148 (T): CB 69.126 69.126 69.804 -0.678 RESID 148 (T): H 8.243 8.243 7.642 0.601 RESID 149 (S): N 118.039 118.039 116.509 1.530 RESID 149 (S): C 176.049 176.049 173.694 2.355 RESID 149 (S): CA 57.084 57.084 58.599 -1.515 RESID 149 (S): CB 63.773 63.773 62.959 0.814 RESID 149 (S): H 8.209 8.209 8.160 0.049 RESID 150 (I): N 123.218 123.218 118.432 4.786 RESID 150 (I): C 175.838 175.838 175.601 0.237 RESID 150 (I): CA 61.409 61.409 62.024 -0.615 RESID 150 (I): CB 37.304 37.304 38.160 -0.856 RESID 150 (I): H 8.462 8.462 8.120 0.342 RESID 151 (L): N 120.025 120.025 122.849 -2.824 RESID 151 (L): C 177.716 177.716 177.448 0.268 RESID 151 (L): CA 56.064 56.064 57.502 -1.438 RESID 151 (L): CB 40.557 40.557 41.605 -1.048 RESID 151 (L): H 7.571 7.571 8.588 -1.017 RESID 152 (D): N 116.908 116.908 115.822 1.086 RESID 152 (D): C 175.895 175.895 175.630 0.265 RESID 152 (D): CA 53.746 53.746 53.497 0.249 RESID 152 (D): CB 41.286 41.286 40.028 1.258 RESID 152 (D): H 7.630 7.630 8.400 -0.770 RESID 153 (I): N 122.319 122.319 123.211 -0.892 RESID 153 (I): C 173.853 173.853 175.308 -1.455 RESID 153 (I): CA 59.638 59.638 60.936 -1.298 RESID 153 (I): CB 34.747 34.747 35.960 -1.213 RESID 153 (I): H 7.403 7.403 7.570 -0.167 RESID 154 (R): N 124.387 124.387 126.713 -2.326 RESID 154 (R): C 175.827 175.827 175.185 0.642 RESID 154 (R): CA 53.765 53.765 54.107 -0.342 RESID 154 (R): CB 31.680 31.680 32.822 -1.143 RESID 154 (R): H 8.139 8.139 7.917 0.222 RESID 155 (Q): N 127.249 127.249 124.644 2.605 RESID 155 (Q): C 177.138 177.138 175.446 1.692 RESID 155 (Q): CA 55.402 55.402 55.776 -0.374 RESID 155 (Q): CB 26.369 26.369 29.210 -2.841 RESID 155 (Q): H 7.672 7.672 7.631 0.041 RESID 156 (G): N 116.938 116.938 112.777 4.161 RESID 156 (G): C 173.487 173.487 175.047 -1.560 RESID 156 (G): CA 44.636 44.636 43.056 1.581 RESID 156 (G): H 9.758 9.758 8.490 1.268 RESID 157 (P): C 177.032 177.032 177.483 -0.451 RESID 157 (P): CA 65.230 65.230 64.668 0.562 RESID 157 (P): CB 29.734 29.734 32.176 -2.442 RESID 158 (K): N 115.461 115.461 116.672 -1.211 RESID 158 (K): C 175.647 175.647 175.891 -0.244 RESID 158 (K): CA 53.583 53.583 55.112 -1.529 RESID 158 (K): CB 31.253 31.253 33.051 -1.798 RESID 158 (K): H 8.450 8.450 7.911 0.539 RESID 159 (E): N 126.095 126.095 121.636 4.459 RESID 159 (E): C 174.613 174.613 174.845 -0.232 RESID 159 (E): CA 53.043 53.043 53.582 -0.539 RESID 159 (E): CB 30.960 30.960 30.186 0.774 RESID 159 (E): H 6.953 6.953 7.592 -0.639 RESID 160 (P): C 177.565 177.565 177.083 0.482 RESID 160 (P): CA 62.981 62.981 63.169 -0.188 RESID 160 (P): CB 31.564 31.564 32.142 -0.578 RESID 161 (F): N 128.287 128.287 124.886 3.401 RESID 161 (F): C 176.802 176.802 176.925 -0.123 RESID 161 (F): CA 62.535 62.535 62.400 0.135 RESID 161 (F): CB 38.448 38.448 39.759 -1.311 RESID 161 (F): H 9.394 9.394 9.169 0.225 RESID 162 (R): N 116.012 116.012 117.368 -1.356 RESID 162 (R): C 177.306 177.306 177.184 0.122 RESID 162 (R): CA 59.309 59.309 59.148 0.161 RESID 162 (R): CB 28.973 28.973 29.006 -0.034 RESID 162 (R): H 8.971 8.971 8.485 0.486 RESID 163 (D): N 119.311 119.311 120.884 -1.573 RESID 163 (D): C 178.200 178.200 178.072 0.128 RESID 163 (D): CA 56.674 56.674 56.894 -0.220 RESID 163 (D): CB 39.404 39.404 40.650 -1.246 RESID 163 (D): H 6.904 6.904 7.768 -0.864 RESID 164 (Y): N 124.751 124.751 122.175 2.576 RESID 164 (Y): C 175.827 175.827 176.916 -1.089 RESID 164 (Y): CA 59.022 59.022 61.429 -2.407 RESID 164 (Y): CB 37.334 37.334 38.098 -0.764 RESID 164 (Y): H 7.530 7.530 7.604 -0.074 RESID 165 (V): N 120.451 120.451 119.036 1.415 RESID 165 (V): C 177.809 177.809 178.032 -0.223 RESID 165 (V): CA 65.890 65.890 66.940 -1.050 RESID 165 (V): CB 30.516 30.516 30.833 -0.317 RESID 165 (V): H 8.199 8.199 8.008 0.191 RESID 166 (D): N 117.911 117.911 119.367 -1.456 RESID 166 (D): C 178.810 178.810 178.799 0.011 RESID 166 (D): CA 57.211 57.211 57.475 -0.264 RESID 166 (D): CB 40.419 40.419 40.247 0.172 RESID 166 (D): H 7.436 7.436 7.807 -0.371 RESID 167 (R): N 119.417 119.417 120.127 -0.710 RESID 167 (R): C 178.956 178.956 178.398 0.558 RESID 167 (R): CA 59.500 59.500 59.533 -0.033 RESID 167 (R): CB 29.748 29.748 30.225 -0.477 RESID 167 (R): H 7.846 7.846 7.937 -0.091 RESID 168 (F): N 124.802 124.802 120.475 4.327 RESID 168 (F): C 177.173 177.173 177.107 0.066 RESID 168 (F): CA 61.738 61.738 61.820 -0.082 RESID 168 (F): CB 38.397 38.397 38.732 -0.335 RESID 168 (F): H 8.937 8.937 8.555 0.382 RESID 169 (Y): N 116.773 116.773 119.992 -3.219 RESID 169 (Y): C 178.933 178.933 177.392 1.541 RESID 169 (Y): CA 62.795 62.795 62.026 0.768 RESID 169 (Y): CB 36.463 36.463 38.378 -1.915 RESID 169 (Y): H 8.588 8.588 8.840 -0.252 RESID 170 (K): N 121.137 121.137 119.616 1.521 RESID 170 (K): C 179.460 179.460 179.064 0.396 RESID 170 (K): CA 59.469 59.469 59.301 0.168 RESID 170 (K): CB 31.416 31.416 31.937 -0.521 RESID 170 (K): H 8.188 8.188 8.354 -0.166 RESID 171 (T): N 117.164 117.164 117.210 -0.046 RESID 171 (T): C 175.757 175.757 176.080 -0.323 RESID 171 (T): CA 65.985 65.985 66.836 -0.851 RESID 171 (T): CB 67.866 67.866 68.873 -1.007 RESID 171 (T): H 7.593 7.593 7.817 -0.224 RESID 172 (L): N 122.652 122.652 121.744 0.908 RESID 172 (L): C 178.272 178.272 178.621 -0.349 RESID 172 (L): CA 57.093 57.093 57.706 -0.613 RESID 172 (L): CB 41.061 41.061 41.413 -0.352 RESID 172 (L): H 7.822 7.822 7.973 -0.151 RESID 173 (R): N 116.836 116.836 119.663 -2.827 RESID 173 (R): C 177.861 177.861 177.761 0.100 RESID 173 (R): CA 57.454 57.454 57.906 -0.452 RESID 173 (R): CB 28.836 28.836 29.465 -0.629 RESID 173 (R): H 7.868 7.868 7.970 -0.102 RESID 174 (A): N 122.072 122.072 119.559 2.513 RESID 174 (A): C 178.754 178.754 177.631 1.123 RESID 174 (A): CA 53.140 53.140 52.214 0.926 RESID 174 (A): CB 17.696 17.696 18.892 -1.196 RESID 174 (A): H 7.502 7.502 7.316 0.186 RESID 175 (E): N 118.608 118.608 118.721 -0.113 RESID 175 (E): CA 56.862 56.862 55.565 1.297 RESID 175 (E): CB 29.061 29.061 30.459 -1.398 RESID 175 (E): H 7.891 7.891 7.384 0.507 RESID 176 (Q): C 176.010 176.010 174.514 1.496 RESID 176 (Q): CA 55.871 55.871 55.120 0.751 RESID 176 (Q): CB 27.612 27.612 27.864 -0.252 RESID 177 (A): N 123.211 123.211 126.348 -3.137 RESID 177 (A): C 177.935 177.935 175.910 2.025 RESID 177 (A): CA 52.492 52.492 51.199 1.293 RESID 177 (A): CB 18.267 18.267 21.008 -2.741 RESID 177 (A): H 7.910 7.910 7.881 0.029 RESID 178 (S): N 114.405 114.405 114.709 -0.304 RESID 178 (S): C 174.829 174.829 176.459 -1.630 RESID 178 (S): CA 57.818 57.818 58.362 -0.544 RESID 178 (S): CB 63.324 63.324 64.531 -1.207 RESID 178 (S): H 8.050 8.050 8.240 -0.190 RESID 179 (Q): N 121.601 121.601 123.714 -2.113 RESID 179 (Q): CA 56.477 56.477 58.626 -2.149 RESID 179 (Q): CB 28.612 28.612 28.675 -0.063 RESID 179 (Q): H 8.387 8.387 8.909 -0.522 RESID 182 (K): C 177.038 177.038 178.872 -1.834 RESID 183 (N): N 119.440 119.440 118.508 0.932 RESID 183 (N): C 175.535 175.535 177.130 -1.595 RESID 183 (N): CA 53.510 53.510 56.066 -2.556 RESID 183 (N): CB 38.063 38.063 38.218 -0.155 RESID 183 (N): H 8.361 8.361 8.289 0.072 RESID 184 (A): N 123.874 123.874 121.882 1.992 RESID 184 (A): C 178.395 178.395 179.595 -1.200 RESID 184 (A): CA 53.252 53.252 54.988 -1.736 RESID 184 (A): CB 18.013 18.013 18.113 -0.100 RESID 184 (A): H 8.113 8.113 7.707 0.406 RESID 185 (A): N 122.374 122.374 121.191 1.183 RESID 185 (A): C 179.011 179.011 179.739 -0.728 RESID 185 (A): CA 52.991 52.991 55.474 -2.483 RESID 185 (A): CB 17.509 17.509 18.346 -0.837 RESID 185 (A): H 8.228 8.228 7.910 0.318 RESID 186 (T): N 114.868 114.868 113.531 1.337 RESID 186 (T): C 175.524 175.524 176.398 -0.874 RESID 186 (T): CA 64.805 64.805 66.896 -2.091 RESID 186 (T): CB 68.599 68.599 69.129 -0.530 RESID 186 (T): H 8.065 8.065 7.949 0.116 RESID 187 (E): N 120.429 120.429 118.636 1.793 RESID 187 (E): C 177.966 177.966 177.451 0.515 RESID 187 (E): CA 59.121 59.121 58.729 0.392 RESID 187 (E): CB 28.388 28.388 30.239 -1.851 RESID 187 (E): H 8.501 8.501 8.032 0.469 RESID 188 (T): N 113.138 113.138 113.624 -0.486 RESID 188 (T): C 176.432 176.432 175.659 0.773 RESID 188 (T): CA 64.518 64.518 63.512 1.006 RESID 188 (T): CB 68.412 68.412 70.031 -1.619 RESID 188 (T): H 7.655 7.655 8.171 -0.516 RESID 189 (L): N 123.675 123.675 125.106 -1.431 RESID 189 (L): C 177.464 177.464 178.104 -0.640 RESID 189 (L): CA 57.020 57.020 57.625 -0.605 RESID 189 (L): CB 41.061 41.061 41.271 -0.210 RESID 189 (L): H 7.774 7.774 7.920 -0.146 RESID 190 (L): N 119.986 119.986 119.943 0.043 RESID 190 (L): C 180.380 180.380 177.762 2.618 RESID 190 (L): CA 57.020 57.020 57.476 -0.456 RESID 190 (L): CB 40.622 40.622 41.123 -0.501 RESID 190 (L): H 7.555 7.555 7.670 -0.115 RESID 191 (V): N 117.204 117.204 115.006 2.198 RESID 191 (V): C 177.419 177.419 178.996 -1.577 RESID 191 (V): CA 65.633 65.633 65.546 0.087 RESID 191 (V): CB 30.956 30.956 31.467 -0.511 RESID 191 (V): H 7.362 7.362 7.466 -0.104 RESID 192 (Q): N 117.410 117.410 120.118 -2.708 RESID 192 (Q): C 177.688 177.688 177.247 0.441 RESID 192 (Q): CA 58.390 58.390 58.601 -0.211 RESID 192 (Q): CB 27.993 27.993 28.697 -0.704 RESID 192 (Q): H 7.833 7.833 8.477 -0.644 RESID 193 (N): N 115.828 115.828 115.436 0.392 RESID 193 (N): C 174.885 174.885 174.000 0.885 RESID 193 (N): CA 52.412 52.412 53.162 -0.750 RESID 193 (N): CB 37.762 37.762 39.848 -2.086 RESID 193 (N): H 7.754 7.754 8.290 -0.536 RESID 194 (A): N 124.973 124.973 122.687 2.286 RESID 194 (A): C 175.707 175.707 177.007 -1.300 RESID 194 (A): CA 51.299 51.299 51.985 -0.686 RESID 194 (A): CB 17.899 17.899 19.624 -1.725 RESID 194 (A): H 7.223 7.223 7.506 -0.283 RESID 195 (N): N 119.681 119.681 119.619 0.062 RESID 195 (N): C 172.979 172.979 175.301 -2.322 RESID 195 (N): CA 50.977 50.977 51.886 -0.909 RESID 195 (N): CB 34.826 34.826 37.175 -2.349 RESID 195 (N): H 8.998 8.998 8.316 0.682 RESID 196 (P): C 178.957 178.957 178.276 0.681 RESID 196 (P): CA 66.313 66.313 66.387 -0.074 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.972 115.972 116.594 -0.622 RESID 197 (D): C 179.114 179.114 178.193 0.921 RESID 197 (D): CA 56.882 56.882 56.422 0.460 RESID 197 (D): CB 40.323 40.323 40.742 -0.419 RESID 197 (D): H 7.626 7.626 8.503 -0.877 RESID 198 (C): N 116.920 116.920 119.659 -2.739 RESID 198 (C): C 176.548 176.548 176.302 0.246 RESID 198 (C): CA 63.112 63.112 60.957 2.155 RESID 198 (C): CB 27.065 27.065 27.557 -0.492 RESID 198 (C): H 8.484 8.484 9.030 -0.546 RESID 199 (K): N 122.047 122.047 120.954 1.093 RESID 199 (K): C 178.115 178.115 178.645 -0.530 RESID 199 (K): CA 60.964 60.964 60.193 0.771 RESID 199 (K): CB 31.374 31.374 32.230 -0.856 RESID 199 (K): H 9.403 9.403 8.512 0.891 RESID 200 (T): N 113.368 113.368 114.977 -1.609 RESID 200 (T): C 176.421 176.421 176.566 -0.145 RESID 200 (T): CA 66.219 66.219 66.486 -0.266 RESID 200 (T): CB 68.305 68.305 68.617 -0.312 RESID 200 (T): H 7.513 7.513 7.570 -0.057 RESID 201 (I): N 122.754 122.754 120.833 1.921 RESID 201 (I): C 178.422 178.422 178.258 0.164 RESID 201 (I): CA 63.967 63.967 64.156 -0.189 RESID 201 (I): CB 37.242 37.242 37.851 -0.609 RESID 201 (I): H 6.717 6.717 7.105 -0.388 RESID 202 (L): N 119.172 119.172 120.384 -1.212 RESID 202 (L): C 180.658 180.658 179.059 1.599 RESID 202 (L): CA 57.088 57.088 57.708 -0.620 RESID 202 (L): CB 40.987 40.987 41.447 -0.460 RESID 202 (L): H 8.393 8.393 8.485 -0.092 RESID 203 (K): N 119.364 119.364 119.338 0.026 RESID 203 (K): C 178.347 178.347 176.964 1.383 RESID 203 (K): CA 58.297 58.297 57.325 0.972 RESID 203 (K): CB 30.704 30.704 32.163 -1.459 RESID 203 (K): H 8.407 8.407 8.458 -0.051 RESID 204 (A): N 120.509 120.509 120.985 -0.476 RESID 204 (A): C 178.811 178.811 177.591 1.220 RESID 204 (A): CA 52.929 52.929 51.733 1.196 RESID 204 (A): CB 17.493 17.493 19.230 -1.736 RESID 204 (A): H 7.076 7.076 7.414 -0.338 RESID 205 (L): N 118.566 118.566 119.993 -1.427 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.064 1.826 RESID 205 (L): CB 41.396 41.396 42.734 -1.338 RESID 205 (L): H 7.325 7.325 7.193 0.132 RESID 206 (G): N 104.977 104.977 107.496 -2.519 RESID 206 (G): C 171.732 171.732 174.992 -3.260 RESID 206 (G): CA 43.912 43.912 44.139 -0.227 RESID 206 (G): H 7.392 7.392 8.456 -1.064 RESID 207 (P): C 178.103 178.103 177.609 0.494 RESID 207 (P): CA 63.017 63.017 63.942 -0.925 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.783 3.207 RESID 208 (G): C 174.548 174.548 173.960 0.588 RESID 208 (G): CA 44.911 44.911 44.156 0.755 RESID 208 (G): H 8.660 8.660 8.086 0.574 RESID 209 (A): N 123.671 123.671 124.754 -1.083 RESID 209 (A): C 177.737 177.737 178.099 -0.362 RESID 209 (A): CA 52.003 52.003 52.453 -0.450 RESID 209 (A): CB 18.649 18.649 19.321 -0.672 RESID 209 (A): H 7.060 7.060 7.687 -0.627 RESID 210 (T): N 113.573 113.573 115.436 -1.863 RESID 210 (T): C 175.876 175.876 176.300 -0.424 RESID 210 (T): CA 59.969 59.969 60.555 -0.586 RESID 210 (T): CB 70.921 70.921 70.623 0.298 RESID 210 (T): H 8.509 8.509 8.106 0.403 RESID 211 (L): N 122.818 122.818 123.407 -0.589 RESID 211 (L): C 179.156 179.156 179.160 -0.004 RESID 211 (L): CA 57.717 57.717 58.597 -0.880 RESID 211 (L): CB 40.094 40.094 41.684 -1.589 RESID 211 (L): H 8.808 8.808 8.752 0.056 RESID 212 (E): N 117.954 117.954 119.205 -1.251 RESID 212 (E): C 179.562 179.562 178.710 0.852 RESID 212 (E): CA 59.912 59.912 59.737 0.175 RESID 212 (E): CB 28.175 28.175 29.207 -1.032 RESID 212 (E): H 8.486 8.486 8.713 -0.227 RESID 213 (E): N 120.923 120.923 120.069 0.854 RESID 213 (E): C 180.145 180.145 178.836 1.309 RESID 213 (E): CA 59.008 59.008 59.241 -0.233 RESID 213 (E): CB 28.702 28.702 29.497 -0.795 RESID 213 (E): H 7.686 7.686 7.559 0.127 RESID 214 (M): N 120.367 120.367 119.032 1.335 RESID 214 (M): C 177.479 177.479 178.499 -1.020 RESID 214 (M): CA 59.799 59.799 59.699 0.100 RESID 214 (M): CB 32.189 32.189 32.663 -0.474 RESID 214 (M): H 8.438 8.438 8.430 0.008 RESID 215 (M): N 117.265 117.265 119.337 -2.072 RESID 215 (M): C 179.727 179.727 178.192 1.535 RESID 215 (M): CA 58.940 58.940 58.533 0.407 RESID 215 (M): CB 31.807 31.807 32.101 -0.294 RESID 215 (M): H 8.680 8.680 8.410 0.270 RESID 216 (T): N 117.065 117.065 115.201 1.864 RESID 216 (T): C 176.723 176.723 177.239 -0.516 RESID 216 (T): CA 66.075 66.075 66.743 -0.668 RESID 216 (T): CB 68.120 68.120 68.681 -0.561 RESID 216 (T): H 8.238 8.238 8.010 0.228 RESID 217 (A): N 123.284 123.284 124.720 -1.436 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.436 -0.008 RESID 217 (A): CB 18.026 18.026 18.587 -0.561 RESID 217 (A): H 7.900 7.900 8.232 -0.332 RESID 218 (C): N 111.318 111.318 116.269 -4.951 RESID 218 (C): C 175.569 175.569 173.915 1.654 RESID 218 (C): CA 59.945 59.945 58.450 1.495 RESID 218 (C): CB 27.627 27.627 28.101 -0.473 RESID 218 (C): H 7.318 7.318 7.691 -0.373 RESID 219 (Q): N 122.549 122.549 121.519 1.030 RESID 219 (Q): C 176.515 176.515 176.346 0.169 RESID 219 (Q): CA 57.863 57.863 57.279 0.584 RESID 219 (Q): CB 27.685 27.685 28.930 -1.245 RESID 219 (Q): H 7.437 7.437 7.396 0.041 RESID 220 (G): N 110.115 110.115 113.353 -3.238 RESID 220 (G): C 174.546 174.546 173.829 0.717 RESID 220 (G): CA 44.931 44.931 45.403 -0.472 RESID 220 (G): H 8.555 8.555 8.657 -0.102 N HA C CA CB H RESID 3 (V): -1.038 ----- 0.083 -1.282 -2.697 -0.148 RESID 4 (Q): -1.339 ----- 1.277 -0.122 -0.737 -0.240 RESID 5 (N): 0.203 ----- 0.064 -2.704 -1.556 -0.059 RESID 6 (L): -5.019 ----- 0.500 -0.447 -1.663 -0.659 RESID 7 (Q): -1.628 ----- 0.146 0.532 -1.146 -0.865 RESID 8 (G): 2.115 ----- 0.322 -0.074 ----- 0.469 RESID 9 (Q): 1.376 ----- -0.384 -1.204 -0.475 -0.145 RESID 10 (M): -1.395 ----- -0.700 -0.032 -0.587 -0.194 RESID 11 (V): 0.114 ----- -0.049 0.176 -0.468 0.129 RESID 12 (H): 2.427 ----- ----- 2.764 1.318 1.048 RESID 13 (Q): 2.118 ----- -0.917 -0.674 1.000 -0.302 RESID 14 (A): -1.746 ----- 0.166 -0.564 -1.545 -0.105 RESID 15 (I): 0.329 ----- -2.090 0.007 -0.338 -0.209 RESID 16 (S): 1.889 ----- -0.233 -0.813 -1.186 -0.041 RESID 17 (P): ----- ----- 0.654 -0.337 -0.644 ----- RESID 18 (R): -0.736 ----- 1.303 -1.071 -1.189 0.222 RESID 19 (T): 2.188 ----- -0.903 -0.944 -0.647 0.262 RESID 20 (L): -0.294 ----- -0.232 -0.403 -1.063 -0.600 RESID 21 (N): -1.018 ----- 0.155 -0.488 -0.697 0.212 RESID 22 (A): -0.809 ----- ----- -0.726 -0.706 -0.259 RESID 23 (W): ----- ----- -2.199 -2.050 -0.520 ----- RESID 24 (V): -1.075 ----- 0.793 0.381 -0.835 0.036 RESID 25 (K): -2.986 ----- 0.214 -1.327 -1.527 0.175 RESID 26 (V): ----- ----- -0.527 -1.055 ----- ----- RESID 27 (V): 1.770 ----- 1.239 -0.699 -0.788 -0.120 RESID 28 (E): 1.014 ----- -0.767 -0.646 -0.474 0.653 RESID 29 (E): -2.317 ----- -0.460 0.061 -0.382 -0.019 RESID 30 (K): -4.080 ----- 1.043 1.036 1.464 -0.022 RESID 31 (A): 0.262 ----- -2.687 -1.812 -1.864 0.487 RESID 32 (F): -3.356 ----- 0.134 1.645 -1.458 -0.920 RESID 33 (S): -3.470 ----- -1.239 -1.095 -0.793 -0.483 RESID 34 (P): ----- ----- 0.075 0.409 -0.991 ----- RESID 35 (E): -1.240 ----- -1.388 -0.654 -0.209 -0.360 RESID 36 (V): -2.599 ----- -0.833 -1.553 -1.057 0.205 RESID 37 (I): -0.881 ----- 0.399 0.165 -1.527 -0.107 RESID 38 (P): ----- ----- 1.130 -0.990 -1.951 ----- RESID 39 (M): -0.201 ----- -0.992 -0.066 -0.742 -0.511 RESID 40 (F): -0.134 ----- 1.513 -0.480 -1.328 -0.258 RESID 41 (S): -1.364 ----- -0.775 0.567 ----- 0.199 RESID 42 (A): -2.822 ----- 0.056 -0.295 -1.149 0.132 RESID 44 (S): -1.008 ----- 0.592 -0.202 0.173 -0.498 RESID 45 (E): 2.677 ----- 0.845 0.411 -0.787 -0.235 RESID 46 (G): 4.996 ----- 0.393 0.229 ----- 0.605 RESID 47 (A): -4.276 ----- 1.205 0.722 -0.046 -0.030 RESID 48 (T): -6.058 ----- 0.026 0.065 0.192 0.752 RESID 49 (P): ----- ----- -1.639 0.581 -1.909 ----- RESID 50 (Q): -0.858 ----- 1.109 0.518 -0.264 0.116 RESID 51 (D): 0.496 ----- -0.781 0.029 0.126 0.320 RESID 52 (L): 0.470 ----- -0.080 -0.360 -2.294 -0.277 RESID 53 (N): 0.913 ----- 0.589 -0.100 -1.640 0.222 RESID 54 (T): 2.076 ----- 0.335 -0.039 -0.966 0.359 RESID 55 (M): -0.089 ----- 0.761 1.301 -0.044 -0.041 RESID 56 (L): 0.539 ----- -0.479 -0.616 -1.288 0.531 RESID 57 (N): -2.110 ----- -1.061 -1.233 -0.484 -0.298 RESID 58 (T): -3.786 ----- -0.747 -1.899 -0.152 -0.260 RESID 59 (V): 5.641 ----- -0.757 2.290 -1.096 -0.121 RESID 60 (G): 2.719 ----- -0.807 -2.295 ----- 0.726 RESID 61 (G): 0.625 ----- -1.417 -0.839 ----- -0.056 RESID 62 (H): -3.879 ----- ----- 0.673 -0.249 0.669 RESID 63 (Q): -4.830 ----- 1.789 0.626 -0.917 0.231 RESID 64 (A): -0.544 ----- 2.020 -0.390 -1.107 0.043 RESID 65 (A): 1.160 ----- 0.035 -0.366 -0.935 0.131 RESID 66 (M): -2.555 ----- 1.078 -2.084 -2.330 -0.154 RESID 67 (Q): 2.174 ----- -0.282 -0.449 -1.464 -0.044 RESID 68 (M): 0.719 ----- 0.653 -1.071 -0.880 -0.168 RESID 69 (L): 3.378 ----- -0.348 0.542 -0.536 -0.116 RESID 70 (K): -0.790 ----- 0.285 -0.724 -1.496 -0.049 RESID 71 (E): 0.925 ----- 0.206 -0.287 -1.190 0.197 RESID 72 (T): 0.635 ----- -0.421 -0.401 -0.627 0.089 RESID 73 (I): 0.088 ----- -0.863 -0.376 -0.849 -0.328 RESID 74 (N): -0.776 ----- 0.911 -0.522 -0.769 -0.445 RESID 75 (E): 1.310 ----- 0.748 -0.305 -1.030 -0.002 RESID 76 (E): 1.627 ----- 0.841 -0.738 -2.332 -0.042 RESID 77 (A): 2.854 ----- -0.296 -0.545 -1.460 0.273 RESID 78 (A): -1.052 ----- 2.080 -0.507 -1.486 -0.236 RESID 79 (E): 1.742 ----- 0.140 -0.726 -1.695 0.098 RESID 80 (W): -0.747 ----- 1.599 0.443 -0.856 -0.347 RESID 81 (D): 1.620 ----- 0.053 -0.132 -0.986 0.026 RESID 82 (R): 1.524 ----- -0.072 0.102 -0.659 0.437 RESID 83 (L): -1.212 ----- -0.829 -1.845 -0.898 -0.216 RESID 84 (H): 1.990 ----- ----- 0.175 -3.347 -0.254 RESID 85 (P): ----- ----- 0.243 -0.010 -1.374 ----- RESID 86 (V): -0.917 ----- -0.037 -1.847 -0.365 -0.170 RESID 87 (H): 1.117 ----- ----- 0.003 -2.324 0.055 RESID 88 (A): -1.275 ----- -0.805 -0.531 -0.191 -0.189 RESID 89 (G): 0.906 ----- -1.588 -0.267 ----- 0.777 RESID 90 (P): ----- ----- 0.756 0.015 -1.225 ----- RESID 91 (I): 0.752 ----- -0.531 0.819 0.048 0.098 RESID 92 (A): 0.178 ----- -1.796 -1.062 -1.507 -0.603 RESID 93 (P): ----- ----- 0.924 -1.019 -1.238 ----- RESID 94 (G): 8.038 ----- 0.509 0.003 ----- 0.383 RESID 95 (Q): 1.328 ----- 0.423 -0.371 -2.643 -0.089 RESID 96 (M): 1.094 ----- 0.841 -0.330 -1.213 0.039 RESID 97 (R): -2.917 ----- -0.870 -1.606 -1.911 0.056 RESID 98 (E): -2.084 ----- -0.548 -1.366 -0.908 -0.067 RESID 99 (P): ----- ----- 0.747 0.080 ----- ----- RESID 100 (R): 1.420 ----- 0.042 -2.709 -2.454 1.159 RESID 101 (G): 8.655 ----- 0.020 0.445 ----- 2.361 RESID 102 (S): -0.827 ----- 0.711 -1.482 -1.411 0.564 RESID 103 (D): 0.138 ----- 1.936 -0.689 0.183 -0.146 RESID 104 (I): 7.063 ----- -3.814 1.284 -1.729 -0.099 RESID 105 (A): -5.722 ----- -0.331 -1.559 -1.557 -0.663 RESID 106 (G): -4.318 ----- -1.767 -0.820 ----- -0.367 RESID 107 (T): -1.849 ----- 1.433 -1.363 -0.879 0.161 RESID 108 (T): -8.985 ----- 0.189 -1.817 -0.752 -0.476 RESID 109 (S): -3.069 ----- 0.972 -2.871 0.790 -0.721 RESID 110 (T): -0.816 ----- 0.284 -0.988 -0.317 0.630 RESID 111 (L): -0.874 ----- -0.511 -1.469 -1.354 -0.075 RESID 112 (Q): -0.559 ----- 1.002 -0.051 -0.855 -0.540 RESID 113 (E): 1.505 ----- -1.333 -0.522 -0.660 -0.038 RESID 114 (Q): -1.381 ----- -0.535 0.201 -1.974 -0.276 RESID 115 (I): -1.670 ----- 1.376 0.267 -0.479 -0.070 RESID 116 (G): 3.316 ----- 0.411 -0.084 ----- -0.014 RESID 117 (W): 0.641 ----- 0.338 3.327 -2.841 0.459 RESID 118 (M): -1.043 ----- 0.188 0.490 0.855 0.148 RESID 119 (T): -2.436 ----- -1.201 -0.795 -0.016 0.011 RESID 120 (H): 0.748 ----- ----- -0.290 -3.168 -0.557 RESID 121 (N): -0.955 ----- -0.989 -2.664 0.019 -0.339 RESID 123 (P): ----- ----- 1.524 0.427 -0.463 ----- RESID 124 (I): 0.854 ----- 1.517 1.521 -0.791 -0.441 RESID 125 (P): ----- ----- -0.279 0.258 -2.132 ----- RESID 126 (V): -2.066 ----- -0.521 -0.516 -0.716 0.875 RESID 127 (G): -2.345 ----- -0.802 -0.474 ----- -0.778 RESID 128 (E): -0.384 ----- 0.781 -1.159 -1.049 -0.078 RESID 129 (I): 1.448 ----- -1.148 -0.146 -0.513 0.068 RESID 130 (Y): -2.277 ----- 1.153 -4.675 -1.961 -0.470 RESID 131 (K): -2.663 ----- -0.855 0.258 -1.108 0.084 RESID 132 (R): -1.584 ----- 0.436 -0.127 -1.633 -0.334 RESID 133 (W): 3.640 ----- -0.547 -0.869 -0.135 0.297 RESID 134 (I): -0.368 ----- -0.070 -0.830 -0.570 0.437 RESID 135 (I): 1.532 ----- 0.361 0.362 -1.114 0.591 RESID 136 (L): 1.987 ----- 1.817 0.313 -1.104 -0.029 RESID 137 (G): 1.525 ----- -0.596 -0.056 ----- 0.100 RESID 138 (L): 0.759 ----- 0.241 -0.270 -0.532 1.052 RESID 139 (N): 0.268 ----- 0.354 -0.270 0.000 0.238 RESID 140 (K): -0.909 ----- -0.163 0.193 -0.791 -0.060 RESID 141 (I): 0.935 ----- -0.057 -0.505 -0.859 -0.115 RESID 142 (V): 0.559 ----- 1.647 -0.340 -0.733 0.160 RESID 143 (R): 0.860 ----- -0.391 0.201 -1.029 -0.492 RESID 144 (M): 0.060 ----- 0.315 -1.018 -1.478 0.244 RESID 145 (Y): -3.605 ----- 1.077 -0.752 -0.288 0.032 RESID 146 (S): -1.497 ----- ----- -1.829 1.203 -0.425 RESID 147 (P): ----- ----- 0.319 0.713 0.656 ----- RESID 148 (T): 2.536 ----- -0.650 -0.127 -0.678 0.601 RESID 149 (S): 1.530 ----- 2.355 -1.515 0.814 0.049 RESID 150 (I): 4.786 ----- 0.237 -0.615 -0.856 0.342 RESID 151 (L): -2.824 ----- 0.268 -1.438 -1.048 -1.017 RESID 152 (D): 1.086 ----- 0.265 0.249 1.258 -0.770 RESID 153 (I): -0.892 ----- -1.455 -1.298 -1.213 -0.167 RESID 154 (R): -2.326 ----- 0.642 -0.342 -1.143 0.222 RESID 155 (Q): 2.605 ----- 1.692 -0.374 -2.841 0.041 RESID 156 (G): 4.161 ----- -1.560 1.581 ----- 1.268 RESID 157 (P): ----- ----- -0.451 0.562 -2.442 ----- RESID 158 (K): -1.211 ----- -0.244 -1.529 -1.798 0.539 RESID 159 (E): 4.459 ----- -0.232 -0.539 0.774 -0.639 RESID 160 (P): ----- ----- 0.482 -0.188 -0.578 ----- RESID 161 (F): 3.401 ----- -0.123 0.135 -1.311 0.225 RESID 162 (R): -1.356 ----- 0.122 0.161 -0.034 0.486 RESID 163 (D): -1.573 ----- 0.128 -0.220 -1.246 -0.864 RESID 164 (Y): 2.576 ----- -1.089 -2.407 -0.764 -0.074 RESID 165 (V): 1.415 ----- -0.223 -1.050 -0.317 0.191 RESID 166 (D): -1.456 ----- 0.011 -0.264 0.172 -0.371 RESID 167 (R): -0.710 ----- 0.558 -0.033 -0.477 -0.091 RESID 168 (F): 4.327 ----- 0.066 -0.082 -0.335 0.382 RESID 169 (Y): -3.219 ----- 1.541 0.768 -1.915 -0.252 RESID 170 (K): 1.521 ----- 0.396 0.168 -0.521 -0.166 RESID 171 (T): -0.046 ----- -0.323 -0.851 -1.007 -0.224 RESID 172 (L): 0.908 ----- -0.349 -0.613 -0.352 -0.151 RESID 173 (R): -2.827 ----- 0.100 -0.452 -0.629 -0.102 RESID 174 (A): 2.513 ----- 1.123 0.926 -1.196 0.186 RESID 175 (E): -0.113 ----- ----- 1.297 -1.398 0.507 RESID 176 (Q): ----- ----- 1.496 0.751 -0.252 ----- RESID 177 (A): -3.137 ----- 2.025 1.293 -2.741 0.029 RESID 178 (S): -0.304 ----- -1.630 -0.544 -1.207 -0.190 RESID 179 (Q): -2.113 ----- ----- -2.149 -0.063 -0.522 RESID 182 (K): ----- ----- -1.834 ----- ----- ----- RESID 183 (N): 0.932 ----- -1.595 -2.556 -0.155 0.072 RESID 184 (A): 1.992 ----- -1.200 -1.736 -0.100 0.406 RESID 185 (A): 1.183 ----- -0.728 -2.483 -0.837 0.318 RESID 186 (T): 1.337 ----- -0.874 -2.091 -0.530 0.116 RESID 187 (E): 1.793 ----- 0.515 0.392 -1.851 0.469 RESID 188 (T): -0.486 ----- 0.773 1.006 -1.619 -0.516 RESID 189 (L): -1.431 ----- -0.640 -0.605 -0.210 -0.146 RESID 190 (L): 0.043 ----- 2.618 -0.456 -0.501 -0.115 RESID 191 (V): 2.198 ----- -1.577 0.087 -0.511 -0.104 RESID 192 (Q): -2.708 ----- 0.441 -0.211 -0.704 -0.644 RESID 193 (N): 0.392 ----- 0.885 -0.750 -2.086 -0.536 RESID 194 (A): 2.286 ----- -1.300 -0.686 -1.725 -0.283 RESID 195 (N): 0.062 ----- -2.322 -0.909 -2.349 0.682 RESID 196 (P): ----- ----- 0.681 -0.074 -0.583 ----- RESID 197 (D): -0.622 ----- 0.921 0.460 -0.419 -0.877 RESID 198 (C): -2.739 ----- 0.246 2.155 -0.492 -0.546 RESID 199 (K): 1.093 ----- -0.530 0.771 -0.856 0.891 RESID 200 (T): -1.609 ----- -0.145 -0.266 -0.312 -0.057 RESID 201 (I): 1.921 ----- 0.164 -0.189 -0.609 -0.388 RESID 202 (L): -1.212 ----- 1.599 -0.620 -0.460 -0.092 RESID 203 (K): 0.026 ----- 1.383 0.972 -1.459 -0.051 RESID 204 (A): -0.476 ----- 1.220 1.196 -1.736 -0.338 RESID 205 (L): -1.427 ----- 0.657 1.826 -1.338 0.132 RESID 206 (G): -2.519 ----- -3.260 -0.227 ----- -1.064 RESID 207 (P): ----- ----- 0.494 -0.925 -1.162 ----- RESID 208 (G): 3.207 ----- 0.588 0.755 ----- 0.574 RESID 209 (A): -1.083 ----- -0.362 -0.450 -0.672 -0.627 RESID 210 (T): -1.863 ----- -0.424 -0.586 0.298 0.403 RESID 211 (L): -0.589 ----- -0.004 -0.880 -1.589 0.056 RESID 212 (E): -1.251 ----- 0.852 0.175 -1.032 -0.227 RESID 213 (E): 0.854 ----- 1.309 -0.233 -0.795 0.127 RESID 214 (M): 1.335 ----- -1.020 0.100 -0.474 0.008 RESID 215 (M): -2.072 ----- 1.535 0.407 -0.294 0.270 RESID 216 (T): 1.864 ----- -0.516 -0.668 -0.561 0.228 RESID 217 (A): -1.436 ----- 0.971 -0.008 -0.561 -0.332 RESID 218 (C): -4.951 ----- 1.654 1.495 -0.473 -0.373 RESID 219 (Q): 1.030 ----- 0.169 0.584 -1.245 0.041 RESID 220 (G): -3.238 ----- 0.717 -0.472 ----- -0.102 DATA CS_STAT_INFO N RMS: 2.444 ppm Count: 196 Average Difference: 0.076 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 206 Average Difference: -0.058 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 214 Average Difference: 0.340 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 196 Average Difference: 0.918 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 196 Average Difference: 0.004 +/- 0.449 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.197 4.594 RESID 2 (I): C 175.063 175.063 174.690 0.373 RESID 2 (I): CA 60.065 60.065 59.828 0.237 RESID 2 (I): CB 36.867 36.867 41.168 -4.301 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.609 -0.255 RESID 3 (V): C 173.617 173.617 173.999 -0.382 RESID 3 (V): CA 58.823 58.823 60.652 -1.829 RESID 3 (V): CB 34.329 34.329 36.565 -2.236 RESID 3 (V): H 8.860 8.860 9.040 -0.180 RESID 4 (Q): N 122.481 122.481 121.532 0.949 RESID 4 (Q): C 176.888 176.888 175.467 1.421 RESID 4 (Q): CA 54.550 54.550 54.181 0.369 RESID 4 (Q): CB 29.830 29.830 30.164 -0.334 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.341 3.606 RESID 5 (N): C 177.119 177.119 177.088 0.031 RESID 5 (N): CA 50.735 50.735 53.425 -2.689 RESID 5 (N): CB 38.044 38.044 39.009 -0.965 RESID 5 (N): H 8.826 8.826 8.863 -0.037 RESID 6 (L): N 119.183 119.183 122.713 -3.530 RESID 6 (L): C 178.117 178.117 176.775 1.342 RESID 6 (L): CA 56.988 56.988 57.213 -0.225 RESID 6 (L): CB 40.486 40.486 42.021 -1.535 RESID 6 (L): H 8.105 8.105 8.553 -0.448 RESID 7 (Q): N 116.388 116.388 117.982 -1.594 RESID 7 (Q): C 176.227 176.227 176.318 -0.091 RESID 7 (Q): CA 55.791 55.791 55.461 0.330 RESID 7 (Q): CB 27.704 27.704 28.051 -0.347 RESID 7 (Q): H 7.501 7.501 7.944 -0.443 RESID 8 (G): N 108.183 108.183 107.412 0.771 RESID 8 (G): C 174.173 174.173 174.143 0.030 RESID 8 (G): CA 45.064 45.064 45.092 -0.028 RESID 8 (G): H 8.026 8.026 7.552 0.474 RESID 9 (Q): N 120.487 120.487 119.475 1.012 RESID 9 (Q): C 175.131 175.131 175.608 -0.477 RESID 9 (Q): CA 53.886 53.886 55.007 -1.121 RESID 9 (Q): CB 28.735 28.735 29.249 -0.514 RESID 9 (Q): H 7.851 7.851 8.112 -0.261 RESID 10 (M): N 121.210 121.210 122.629 -1.419 RESID 10 (M): C 175.932 175.932 176.554 -0.622 RESID 10 (M): CA 53.785 53.785 54.057 -0.272 RESID 10 (M): CB 30.347 30.347 31.136 -0.789 RESID 10 (M): H 8.400 8.400 8.588 -0.188 RESID 11 (V): N 120.416 120.416 116.932 3.484 RESID 11 (V): C 174.205 174.205 174.224 -0.019 RESID 11 (V): CA 59.235 59.235 58.251 0.984 RESID 11 (V): CB 34.596 34.596 34.775 -0.179 RESID 11 (V): H 9.040 9.040 9.008 0.032 RESID 12 (H): N 121.909 121.909 119.136 2.773 RESID 12 (H): CA 56.870 56.870 54.152 2.718 RESID 12 (H): CB 31.668 31.668 30.284 1.384 RESID 12 (H): H 8.642 8.642 8.024 0.618 RESID 13 (Q): N 126.082 126.082 123.905 2.177 RESID 13 (Q): C 173.720 173.720 174.653 -0.933 RESID 13 (Q): CA 53.626 53.626 54.159 -0.533 RESID 13 (Q): CB 31.475 31.475 30.259 1.216 RESID 13 (Q): H 7.896 7.896 8.205 -0.309 RESID 14 (A): N 125.781 125.781 127.555 -1.774 RESID 14 (A): C 178.131 178.131 177.623 0.508 RESID 14 (A): CA 51.739 51.739 52.270 -0.531 RESID 14 (A): CB 18.009 18.009 19.652 -1.643 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.288 0.589 RESID 15 (I): C 174.650 174.650 175.536 -0.886 RESID 15 (I): CA 61.603 61.603 61.684 -0.081 RESID 15 (I): CB 37.613 37.613 38.898 -1.285 RESID 15 (I): H 8.202 8.202 8.516 -0.314 RESID 16 (S): N 123.697 123.697 124.752 -1.055 RESID 16 (S): C 174.298 174.298 174.047 0.251 RESID 16 (S): CA 55.836 55.836 56.933 -1.097 RESID 16 (S): CB 63.057 63.057 62.884 0.173 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.335 0.492 RESID 17 (P): CA 64.869 64.869 65.317 -0.448 RESID 17 (P): CB 31.142 31.142 31.943 -0.801 RESID 18 (R): N 116.504 116.504 116.818 -0.314 RESID 18 (R): C 179.351 179.351 178.594 0.757 RESID 18 (R): CA 58.833 58.833 59.428 -0.595 RESID 18 (R): CB 28.926 28.926 29.415 -0.489 RESID 18 (R): H 7.897 7.897 8.625 -0.728 RESID 19 (T): N 119.908 119.908 118.250 1.658 RESID 19 (T): C 175.817 175.817 176.437 -0.620 RESID 19 (T): CA 65.762 65.762 66.857 -1.095 RESID 19 (T): CB 67.762 67.762 68.389 -0.627 RESID 19 (T): H 7.618 7.618 7.333 0.285 RESID 20 (L): N 121.346 121.346 123.143 -1.797 RESID 20 (L): C 178.591 178.591 178.340 0.251 RESID 20 (L): CA 57.830 57.830 58.327 -0.497 RESID 20 (L): CB 40.426 40.426 41.817 -1.391 RESID 20 (L): H 7.956 7.956 8.508 -0.552 RESID 21 (N): N 116.331 116.331 117.628 -1.297 RESID 21 (N): C 177.526 177.526 177.662 -0.136 RESID 21 (N): CA 55.679 55.679 56.013 -0.334 RESID 21 (N): CB 37.657 37.657 38.199 -0.542 RESID 21 (N): H 8.517 8.517 8.349 0.168 RESID 22 (A): N 122.526 122.526 123.435 -0.909 RESID 22 (A): CA 54.428 54.428 55.206 -0.778 RESID 22 (A): CB 17.409 17.409 18.136 -0.727 RESID 22 (A): H 7.702 7.702 7.958 -0.256 RESID 23 (W): C 175.906 175.906 177.994 -2.088 RESID 23 (W): CA 58.122 58.122 59.965 -1.843 RESID 23 (W): CB 29.341 29.341 29.996 -0.655 RESID 24 (V): N 118.480 118.480 119.978 -1.498 RESID 24 (V): C 178.306 178.306 177.541 0.765 RESID 24 (V): CA 66.097 66.097 64.710 1.387 RESID 24 (V): CB 30.675 30.675 31.290 -0.615 RESID 24 (V): H 8.221 8.221 8.177 0.044 RESID 25 (K): N 118.035 118.035 120.690 -2.655 RESID 25 (K): C 178.704 178.704 178.705 -0.001 RESID 25 (K): CA 58.386 58.386 59.331 -0.945 RESID 25 (K): CB 30.792 30.792 32.362 -1.570 RESID 25 (K): H 7.698 7.698 7.576 0.122 RESID 26 (V): C 177.469 177.469 178.053 -0.584 RESID 26 (V): CA 65.601 65.601 66.732 -1.131 RESID 27 (V): N 120.533 120.533 119.166 1.367 RESID 27 (V): C 179.017 179.017 178.109 0.908 RESID 27 (V): CA 65.302 65.302 66.150 -0.848 RESID 27 (V): CB 29.846 29.846 30.728 -0.882 RESID 27 (V): H 7.246 7.246 7.425 -0.179 RESID 28 (E): N 119.999 119.999 118.568 1.431 RESID 28 (E): C 178.548 178.548 179.292 -0.744 RESID 28 (E): CA 58.829 58.829 59.322 -0.493 RESID 28 (E): CB 28.996 28.996 29.448 -0.452 RESID 28 (E): H 8.163 8.163 7.551 0.612 RESID 29 (E): N 116.358 116.358 118.707 -2.349 RESID 29 (E): C 178.425 178.425 178.582 -0.157 RESID 29 (E): CA 58.042 58.042 58.034 0.008 RESID 29 (E): CB 29.953 29.953 30.180 -0.227 RESID 29 (E): H 8.002 8.002 8.048 -0.046 RESID 30 (K): N 115.943 115.943 120.049 -4.106 RESID 30 (K): C 176.723 176.723 176.032 0.691 RESID 30 (K): CA 54.979 54.979 53.905 1.074 RESID 30 (K): CB 31.428 31.428 30.263 1.165 RESID 30 (K): H 8.310 8.310 8.301 0.009 RESID 31 (A): N 123.665 123.665 123.393 0.272 RESID 31 (A): C 174.015 174.015 176.755 -2.740 RESID 31 (A): CA 52.642 52.642 54.489 -1.847 RESID 31 (A): CB 16.588 16.588 18.553 -1.965 RESID 31 (A): H 7.781 7.781 7.306 0.475 RESID 32 (F): N 113.862 113.862 117.015 -3.153 RESID 32 (F): C 174.661 174.661 174.613 0.048 RESID 32 (F): CA 57.609 57.609 56.124 1.485 RESID 32 (F): CB 36.578 36.578 38.208 -1.630 RESID 32 (F): H 7.179 7.179 8.193 -1.014 RESID 33 (S): N 114.864 114.864 117.809 -2.945 RESID 33 (S): C 173.330 173.330 174.627 -1.297 RESID 33 (S): CA 56.575 56.575 56.327 0.248 RESID 33 (S): CB 62.710 62.710 64.200 -1.490 RESID 33 (S): H 7.105 7.105 7.625 -0.520 RESID 34 (P): C 178.587 178.587 178.000 0.587 RESID 34 (P): CA 65.758 65.758 65.149 0.609 RESID 34 (P): CB 30.853 30.853 31.688 -0.835 RESID 35 (E): N 116.240 116.240 117.693 -1.453 RESID 35 (E): C 177.344 177.344 178.671 -1.327 RESID 35 (E): CA 58.325 58.325 58.760 -0.435 RESID 35 (E): CB 28.896 28.896 28.957 -0.061 RESID 35 (E): H 8.506 8.506 7.843 0.663 RESID 36 (V): N 117.206 117.206 119.884 -2.678 RESID 36 (V): C 176.812 176.812 177.752 -0.940 RESID 36 (V): CA 64.643 64.643 66.104 -1.461 RESID 36 (V): CB 30.708 30.708 31.700 -0.992 RESID 36 (V): H 8.179 8.179 7.969 0.210 RESID 37 (I): N 119.576 119.576 120.453 -0.877 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.126 0.168 RESID 37 (I): CB 34.031 34.031 35.553 -1.522 RESID 37 (I): H 7.438 7.438 7.530 -0.092 RESID 38 (P): C 180.208 180.208 179.065 1.143 RESID 38 (P): CA 64.991 64.991 65.968 -0.977 RESID 38 (P): CB 29.647 29.647 31.591 -1.944 RESID 39 (M): N 116.413 116.413 116.592 -0.179 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.624 0.150 RESID 39 (M): CB 31.107 31.107 31.728 -0.621 RESID 39 (M): H 7.024 7.024 7.530 -0.506 RESID 40 (F): N 120.989 120.989 120.983 0.006 RESID 40 (F): C 178.739 178.739 177.084 1.655 RESID 40 (F): CA 61.458 61.458 61.662 -0.204 RESID 40 (F): CB 37.571 37.571 38.770 -1.199 RESID 40 (F): H 8.736 8.736 8.954 -0.218 RESID 41 (S): N 114.834 114.834 115.550 -0.716 RESID 41 (S): C 175.784 175.784 176.271 -0.487 RESID 41 (S): CA 61.979 61.979 61.299 0.680 RESID 41 (S): H 8.329 8.329 8.100 0.229 RESID 42 (A): N 122.458 122.458 124.126 -1.668 RESID 42 (A): C 180.324 180.324 180.081 0.243 RESID 42 (A): CA 54.372 54.372 54.563 -0.191 RESID 42 (A): CB 17.418 17.418 18.801 -1.383 RESID 42 (A): H 7.710 7.710 7.512 0.198 RESID 44 (S): N 109.668 109.668 110.165 -0.497 RESID 44 (S): C 174.789 174.789 173.798 0.991 RESID 44 (S): CA 57.032 57.032 57.770 -0.738 RESID 44 (S): CB 62.801 62.801 62.899 -0.098 RESID 44 (S): H 7.079 7.079 7.299 -0.220 RESID 45 (E): N 125.622 125.622 122.544 3.078 RESID 45 (E): C 178.227 178.227 177.141 1.086 RESID 45 (E): CA 57.752 57.752 57.703 0.049 RESID 45 (E): CB 28.288 28.288 29.819 -1.530 RESID 45 (E): H 7.015 7.015 7.029 -0.015 RESID 46 (G): N 115.828 115.828 111.777 4.051 RESID 46 (G): C 174.318 174.318 174.044 0.274 RESID 46 (G): CA 45.438 45.438 45.004 0.434 RESID 46 (G): H 9.212 9.212 8.440 0.772 RESID 47 (A): N 120.284 120.284 124.600 -4.316 RESID 47 (A): C 178.457 178.457 177.254 1.203 RESID 47 (A): CA 52.699 52.699 51.992 0.707 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.448 -0.032 RESID 48 (T): N 109.449 109.449 115.817 -6.368 RESID 48 (T): C 174.625 174.625 174.515 0.110 RESID 48 (T): CA 59.499 59.499 59.640 -0.141 RESID 48 (T): CB 68.913 68.913 68.656 0.257 RESID 48 (T): H 8.718 8.718 8.059 0.659 RESID 49 (P): C 176.943 176.943 178.498 -1.555 RESID 49 (P): CA 66.751 66.751 66.234 0.517 RESID 49 (P): CB 29.736 29.736 31.571 -1.835 RESID 50 (Q): N 116.424 116.424 117.297 -0.873 RESID 50 (Q): C 178.919 178.919 177.810 1.109 RESID 50 (Q): CA 59.693 59.693 59.042 0.651 RESID 50 (Q): CB 28.084 28.084 28.083 0.001 RESID 50 (Q): H 8.342 8.342 8.203 0.139 RESID 51 (D): N 120.826 120.826 120.531 0.295 RESID 51 (D): C 178.224 178.224 179.060 -0.836 RESID 51 (D): CA 57.228 57.228 57.272 -0.044 RESID 51 (D): CB 40.617 40.617 40.414 0.203 RESID 51 (D): H 7.919 7.919 7.631 0.288 RESID 52 (L): N 120.317 120.317 119.703 0.614 RESID 52 (L): C 178.982 178.982 178.837 0.145 RESID 52 (L): CA 57.690 57.690 58.092 -0.402 RESID 52 (L): CB 39.442 39.442 41.692 -2.250 RESID 52 (L): H 8.039 8.039 8.300 -0.261 RESID 53 (N): N 118.163 118.163 117.408 0.755 RESID 53 (N): C 178.149 178.149 177.421 0.728 RESID 53 (N): CA 56.040 56.040 56.620 -0.580 RESID 53 (N): CB 36.716 36.716 38.901 -2.185 RESID 53 (N): H 8.595 8.595 8.395 0.200 RESID 54 (T): N 120.183 120.183 118.094 2.089 RESID 54 (T): C 177.093 177.093 176.558 0.535 RESID 54 (T): CA 66.747 66.747 66.853 -0.106 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.362 8.362 8.063 0.299 RESID 55 (M): N 120.374 120.374 119.313 1.061 RESID 55 (M): C 179.477 179.477 178.867 0.610 RESID 55 (M): CA 59.922 59.922 58.026 1.896 RESID 55 (M): CB 32.091 32.091 31.762 0.329 RESID 55 (M): H 7.905 7.905 7.890 0.015 RESID 56 (L): N 121.034 121.034 119.863 1.171 RESID 56 (L): C 178.977 178.977 179.606 -0.629 RESID 56 (L): CA 57.690 57.690 57.464 0.226 RESID 56 (L): CB 40.223 40.223 41.437 -1.214 RESID 56 (L): H 8.525 8.525 8.042 0.483 RESID 57 (N): N 116.447 116.447 117.751 -1.304 RESID 57 (N): C 177.102 177.102 177.882 -0.780 RESID 57 (N): CA 54.773 54.773 55.938 -1.165 RESID 57 (N): CB 37.490 37.490 38.343 -0.853 RESID 57 (N): H 8.375 8.375 8.604 -0.229 RESID 58 (T): N 111.724 111.724 115.427 -3.703 RESID 58 (T): C 174.958 174.958 175.775 -0.817 RESID 58 (T): CA 63.653 63.653 65.780 -2.127 RESID 58 (T): CB 68.986 68.986 69.294 -0.308 RESID 58 (T): H 7.483 7.483 7.781 -0.298 RESID 59 (V): N 120.153 120.153 115.300 4.853 RESID 59 (V): C 175.994 175.994 176.538 -0.544 RESID 59 (V): CA 62.564 62.564 60.476 2.088 RESID 59 (V): CB 30.523 30.523 30.977 -0.454 RESID 59 (V): H 7.307 7.307 7.605 -0.298 RESID 60 (G): N 113.309 113.309 111.024 2.285 RESID 60 (G): C 174.472 174.472 175.209 -0.737 RESID 60 (G): CA 44.892 44.892 47.281 -2.389 RESID 60 (G): H 8.197 8.197 7.488 0.709 RESID 61 (G): N 108.981 108.981 107.930 1.051 RESID 61 (G): C 173.931 173.931 175.328 -1.397 RESID 61 (G): CA 44.938 44.938 45.850 -0.912 RESID 61 (G): H 8.205 8.205 8.256 -0.051 RESID 62 (H): N 119.423 119.423 123.229 -3.806 RESID 62 (H): CA 55.375 55.375 55.601 -0.226 RESID 62 (H): CB 28.338 28.338 27.894 0.444 RESID 62 (H): H 8.249 8.249 7.606 0.643 RESID 63 (Q): N 120.112 120.112 124.238 -4.126 RESID 63 (Q): C 178.619 178.619 176.951 1.668 RESID 63 (Q): CA 60.016 60.016 59.271 0.745 RESID 63 (Q): CB 27.470 27.470 28.610 -1.140 RESID 63 (Q): H 8.312 8.312 7.968 0.344 RESID 64 (A): N 122.070 122.070 123.531 -1.461 RESID 64 (A): C 180.645 180.645 179.033 1.612 RESID 64 (A): CA 54.363 54.363 54.539 -0.176 RESID 64 (A): CB 16.830 16.830 17.923 -1.093 RESID 64 (A): H 8.646 8.646 8.445 0.201 RESID 65 (A): N 122.101 122.101 120.512 1.589 RESID 65 (A): C 179.165 179.165 178.943 0.222 RESID 65 (A): CA 54.323 54.323 54.789 -0.466 RESID 65 (A): CB 17.403 17.403 18.369 -0.966 RESID 65 (A): H 7.938 7.938 7.991 -0.053 RESID 66 (M): N 115.922 115.922 118.948 -3.026 RESID 66 (M): C 179.437 179.437 178.063 1.374 RESID 66 (M): CA 56.210 56.210 59.037 -2.827 RESID 66 (M): CB 29.680 29.680 32.604 -2.924 RESID 66 (M): H 8.328 8.328 8.505 -0.177 RESID 67 (Q): N 120.598 120.598 119.599 0.999 RESID 67 (Q): C 178.374 178.374 178.444 -0.070 RESID 67 (Q): CA 58.420 58.420 59.156 -0.736 RESID 67 (Q): CB 26.882 26.882 28.657 -1.775 RESID 67 (Q): H 8.174 8.174 8.145 0.029 RESID 68 (M): N 119.693 119.693 118.281 1.412 RESID 68 (M): C 179.669 179.669 179.061 0.608 RESID 68 (M): CA 58.406 58.406 57.748 0.658 RESID 68 (M): CB 31.717 31.717 32.078 -0.361 RESID 68 (M): H 7.557 7.557 7.731 -0.174 RESID 69 (L): N 123.248 123.248 119.995 3.253 RESID 69 (L): C 178.454 178.454 178.926 -0.472 RESID 69 (L): CA 58.521 58.521 58.028 0.493 RESID 69 (L): CB 40.712 40.712 41.174 -0.462 RESID 69 (L): H 8.287 8.287 8.480 -0.193 RESID 70 (K): N 119.528 119.528 120.419 -0.891 RESID 70 (K): C 178.891 178.891 178.702 0.189 RESID 70 (K): CA 59.369 59.369 60.358 -0.988 RESID 70 (K): CB 30.800 30.800 32.320 -1.520 RESID 70 (K): H 8.306 8.306 8.396 -0.090 RESID 71 (E): N 119.059 119.059 117.963 1.096 RESID 71 (E): C 179.464 179.464 179.339 0.125 RESID 71 (E): CA 59.103 59.103 59.394 -0.291 RESID 71 (E): CB 28.395 28.395 29.559 -1.164 RESID 71 (E): H 8.163 8.163 7.965 0.198 RESID 72 (T): N 117.976 117.976 117.117 0.859 RESID 72 (T): C 175.916 175.916 176.294 -0.378 RESID 72 (T): CA 66.907 66.907 67.003 -0.096 RESID 72 (T): CB 68.163 68.163 68.478 -0.315 RESID 72 (T): H 7.794 7.794 7.753 0.041 RESID 73 (I): N 122.293 122.293 121.516 0.777 RESID 73 (I): C 176.844 176.844 177.473 -0.629 RESID 73 (I): CA 65.347 65.347 64.983 0.364 RESID 73 (I): CB 37.020 37.020 37.921 -0.901 RESID 73 (I): H 8.260 8.260 8.532 -0.272 RESID 74 (N): N 116.956 116.956 117.735 -0.779 RESID 74 (N): C 178.642 178.642 177.519 1.123 RESID 74 (N): CA 55.588 55.588 56.539 -0.951 RESID 74 (N): CB 37.023 37.023 38.438 -1.415 RESID 74 (N): H 8.165 8.165 8.514 -0.349 RESID 75 (E): N 122.128 122.128 120.155 1.973 RESID 75 (E): C 179.549 179.549 178.905 0.644 RESID 75 (E): CA 58.896 58.896 59.192 -0.296 RESID 75 (E): CB 28.408 28.408 29.285 -0.877 RESID 75 (E): H 7.915 7.915 7.870 0.045 RESID 76 (E): N 120.857 120.857 119.286 1.571 RESID 76 (E): C 179.419 179.419 178.568 0.851 RESID 76 (E): CA 57.647 57.647 58.376 -0.729 RESID 76 (E): CB 26.078 26.078 28.393 -2.315 RESID 76 (E): H 8.090 8.090 8.132 -0.042 RESID 77 (A): N 124.318 124.318 121.290 3.028 RESID 77 (A): C 178.886 178.886 179.572 -0.686 RESID 77 (A): CA 54.437 54.437 54.861 -0.424 RESID 77 (A): CB 16.640 16.640 17.978 -1.338 RESID 77 (A): H 8.246 8.246 7.938 0.308 RESID 78 (A): N 119.667 119.667 120.469 -0.802 RESID 78 (A): C 181.374 181.374 179.233 2.141 RESID 78 (A): CA 54.261 54.261 55.043 -0.782 RESID 78 (A): CB 16.777 16.777 18.209 -1.433 RESID 78 (A): H 7.439 7.439 7.690 -0.251 RESID 79 (E): N 121.472 121.472 119.727 1.745 RESID 79 (E): C 178.435 178.435 178.292 0.143 RESID 79 (E): CA 58.099 58.099 58.847 -0.749 RESID 79 (E): CB 28.086 28.086 29.790 -1.704 RESID 79 (E): H 7.696 7.696 7.597 0.099 RESID 80 (W): N 121.572 121.572 121.920 -0.348 RESID 80 (W): C 179.617 179.617 178.095 1.522 RESID 80 (W): CA 61.361 61.361 60.583 0.778 RESID 80 (W): CB 28.839 28.839 29.624 -0.785 RESID 80 (W): H 8.413 8.413 8.683 -0.270 RESID 81 (D): N 120.002 120.002 118.943 1.059 RESID 81 (D): C 178.558 178.558 178.416 0.142 RESID 81 (D): CA 57.136 57.136 56.894 0.242 RESID 81 (D): CB 38.951 38.951 40.436 -1.485 RESID 81 (D): H 8.161 8.161 8.119 0.042 RESID 82 (R): N 121.010 121.010 118.462 2.548 RESID 82 (R): C 178.218 178.218 178.512 -0.294 RESID 82 (R): CA 58.773 58.773 58.609 0.164 RESID 82 (R): CB 29.605 29.605 30.276 -0.672 RESID 82 (R): H 7.766 7.766 7.404 0.362 RESID 83 (L): N 117.107 117.107 117.368 -0.261 RESID 83 (L): C 176.303 176.303 176.805 -0.502 RESID 83 (L): CA 54.728 54.728 56.490 -1.762 RESID 83 (L): CB 41.570 41.570 42.499 -0.929 RESID 83 (L): H 7.525 7.525 7.752 -0.227 RESID 84 (H): N 117.358 117.358 115.516 1.842 RESID 84 (H): CA 52.667 52.667 52.702 -0.035 RESID 84 (H): CB 26.492 26.492 28.712 -2.220 RESID 84 (H): H 7.603 7.603 7.857 -0.254 RESID 85 (P): C 177.121 177.121 176.652 0.469 RESID 85 (P): CA 62.693 62.693 62.501 0.192 RESID 85 (P): CB 30.970 30.970 32.290 -1.320 RESID 86 (V): N 121.059 121.059 123.267 -2.208 RESID 86 (V): C 176.303 176.303 175.536 0.767 RESID 86 (V): CA 61.702 61.702 63.209 -1.507 RESID 86 (V): CB 31.957 31.957 32.283 -0.326 RESID 86 (V): H 8.126 8.126 8.283 -0.157 RESID 87 (H): N 125.415 125.415 125.765 -0.350 RESID 87 (H): CA 55.425 55.425 55.146 0.279 RESID 87 (H): CB 29.192 29.192 30.631 -1.439 RESID 87 (H): H 8.746 8.746 8.532 0.214 RESID 88 (A): N 127.648 127.648 128.489 -0.841 RESID 88 (A): C 177.480 177.480 177.880 -0.400 RESID 88 (A): CA 51.855 51.855 52.572 -0.717 RESID 88 (A): CB 18.400 18.400 19.516 -1.116 RESID 88 (A): H 8.377 8.377 8.468 -0.091 RESID 89 (G): N 109.302 109.302 108.682 0.620 RESID 89 (G): C 171.236 171.236 173.003 -1.767 RESID 89 (G): CA 43.948 43.948 44.299 -0.351 RESID 89 (G): H 7.929 7.929 8.158 -0.229 RESID 90 (P): C 176.953 176.953 175.985 0.968 RESID 90 (P): CA 62.511 62.511 62.419 0.092 RESID 90 (P): CB 31.228 31.228 32.307 -1.079 RESID 91 (I): N 122.181 122.181 122.101 0.080 RESID 91 (I): C 175.776 175.776 176.126 -0.350 RESID 91 (I): CA 59.711 59.711 59.770 -0.059 RESID 91 (I): CB 37.679 37.679 37.865 -0.186 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.613 0.133 RESID 92 (A): C 175.049 175.049 176.950 -1.901 RESID 92 (A): CA 50.054 50.054 50.926 -0.872 RESID 92 (A): CB 17.059 17.059 18.507 -1.448 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.185 0.980 RESID 93 (P): CA 63.580 63.580 64.458 -0.878 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.672 8.603 RESID 94 (G): C 174.269 174.269 173.973 0.296 RESID 94 (G): CA 44.895 44.895 44.943 -0.048 RESID 94 (G): H 8.610 8.610 8.131 0.479 RESID 95 (Q): N 120.052 120.052 118.553 1.499 RESID 95 (Q): C 175.195 175.195 175.127 0.068 RESID 95 (Q): CA 54.175 54.175 54.361 -0.186 RESID 95 (Q): CB 28.925 28.925 31.488 -2.563 RESID 95 (Q): H 7.785 7.785 7.888 -0.103 RESID 96 (M): N 121.572 121.572 120.321 1.251 RESID 96 (M): C 176.072 176.072 175.383 0.689 RESID 96 (M): CA 54.297 54.297 54.040 0.257 RESID 96 (M): CB 33.491 33.491 34.843 -1.352 RESID 96 (M): H 8.414 8.414 8.406 0.008 RESID 97 (R): N 123.907 123.907 125.773 -1.866 RESID 97 (R): C 174.875 174.875 175.626 -0.751 RESID 97 (R): CA 54.851 54.851 56.342 -1.491 RESID 97 (R): CB 29.102 29.102 30.691 -1.589 RESID 97 (R): H 8.664 8.664 8.469 0.195 RESID 98 (E): N 123.482 123.482 123.819 -0.337 RESID 98 (E): C 174.698 174.698 175.803 -1.105 RESID 98 (E): CA 53.830 53.830 55.229 -1.399 RESID 98 (E): CB 28.870 28.870 29.815 -0.945 RESID 98 (E): H 8.642 8.642 8.840 -0.198 RESID 99 (P): C 177.311 177.311 176.151 1.160 RESID 99 (P): CA 62.255 62.255 61.971 0.284 RESID 100 (R): N 122.208 122.208 121.329 0.879 RESID 100 (R): C 178.541 178.541 178.322 0.219 RESID 100 (R): CA 52.801 52.801 54.938 -2.137 RESID 100 (R): CB 29.642 29.642 32.671 -3.029 RESID 100 (R): H 9.697 9.697 8.605 1.092 RESID 101 (G): N 117.170 117.170 108.752 8.418 RESID 101 (G): C 176.082 176.082 176.036 0.046 RESID 101 (G): CA 48.020 48.020 47.519 0.501 RESID 101 (G): H 11.573 11.573 9.286 2.287 RESID 102 (S): N 115.094 115.094 115.583 -0.489 RESID 102 (S): C 176.937 176.937 175.908 1.029 RESID 102 (S): CA 60.434 60.434 61.259 -0.825 RESID 102 (S): CB 61.273 61.273 62.204 -0.931 RESID 102 (S): H 9.196 9.196 8.421 0.775 RESID 103 (D): N 123.328 123.328 123.751 -0.423 RESID 103 (D): C 179.792 179.792 178.103 1.689 RESID 103 (D): CA 56.436 56.436 57.098 -0.662 RESID 103 (D): CB 40.620 40.620 40.382 0.238 RESID 103 (D): H 7.310 7.310 7.341 -0.031 RESID 104 (I): N 126.102 126.102 119.023 7.079 RESID 104 (I): C 172.720 172.720 176.511 -3.791 RESID 104 (I): CA 65.307 65.307 64.003 1.304 RESID 104 (I): CB 35.733 35.733 37.427 -1.694 RESID 104 (I): H 7.372 7.372 7.439 -0.067 RESID 105 (A): N 112.554 112.554 118.251 -5.697 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.637 -1.537 RESID 105 (A): CB 17.583 17.583 19.127 -1.544 RESID 105 (A): H 6.904 6.904 7.545 -0.641 RESID 106 (G): N 102.538 102.538 106.740 -4.202 RESID 106 (G): C 173.806 173.806 175.462 -1.656 RESID 106 (G): CA 44.927 44.927 45.837 -0.910 RESID 106 (G): H 6.898 6.898 7.336 -0.438 RESID 107 (T): N 113.544 113.544 115.418 -1.874 RESID 107 (T): C 177.016 177.016 175.827 1.189 RESID 107 (T): CA 63.516 63.516 65.196 -1.680 RESID 107 (T): CB 68.163 68.163 68.884 -0.721 RESID 107 (T): H 8.163 8.163 7.835 0.328 RESID 108 (T): N 106.573 106.573 111.853 -5.280 RESID 108 (T): C 173.268 173.268 174.098 -0.830 RESID 108 (T): CA 60.605 60.605 61.597 -0.992 RESID 108 (T): CB 68.841 68.841 69.849 -1.008 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.091 -4.555 RESID 109 (S): C 174.094 174.094 173.492 0.602 RESID 109 (S): CA 53.701 53.701 56.735 -3.034 RESID 109 (S): CB 65.895 65.895 65.062 0.833 RESID 109 (S): H 7.060 7.060 7.800 -0.740 RESID 110 (T): N 113.004 113.004 114.700 -1.696 RESID 110 (T): C 175.876 175.876 175.546 0.330 RESID 110 (T): CA 59.162 59.162 60.602 -1.440 RESID 110 (T): CB 70.769 70.769 70.208 0.561 RESID 110 (T): H 8.787 8.787 8.335 0.452 RESID 111 (L): N 122.967 122.967 123.034 -0.067 RESID 111 (L): C 178.174 178.174 178.178 -0.004 RESID 111 (L): CA 56.860 56.860 58.021 -1.161 RESID 111 (L): CB 39.984 39.984 41.190 -1.206 RESID 111 (L): H 8.741 8.741 8.514 0.227 RESID 112 (Q): N 116.024 116.024 116.643 -0.619 RESID 112 (Q): C 179.694 179.694 178.789 0.905 RESID 112 (Q): CA 59.104 59.104 59.171 -0.067 RESID 112 (Q): CB 26.831 26.831 27.740 -0.909 RESID 112 (Q): H 8.081 8.081 8.710 -0.629 RESID 113 (E): N 121.141 121.141 119.675 1.466 RESID 113 (E): C 177.759 177.759 179.041 -1.282 RESID 113 (E): CA 58.358 58.358 59.298 -0.940 RESID 113 (E): CB 28.283 28.283 29.070 -0.787 RESID 113 (E): H 7.593 7.593 7.668 -0.075 RESID 114 (Q): N 118.198 118.198 119.374 -1.176 RESID 114 (Q): C 178.242 178.242 178.656 -0.414 RESID 114 (Q): CA 59.583 59.583 59.454 0.129 RESID 114 (Q): CB 26.944 26.944 28.952 -2.008 RESID 114 (Q): H 7.933 7.933 8.172 -0.239 RESID 115 (I): N 118.448 118.448 120.042 -1.594 RESID 115 (I): C 179.560 179.560 178.168 1.392 RESID 115 (I): CA 65.155 65.155 64.964 0.191 RESID 115 (I): CB 37.279 37.279 37.736 -0.457 RESID 115 (I): H 8.568 8.568 8.651 -0.083 RESID 116 (G): N 111.302 111.302 108.233 3.069 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.826 -0.055 RESID 116 (G): H 8.091 8.091 8.126 -0.035 RESID 117 (W): N 121.876 121.876 121.049 0.827 RESID 117 (W): C 178.942 178.942 178.211 0.731 RESID 117 (W): CA 61.621 61.621 58.727 2.894 RESID 117 (W): CB 26.857 26.857 29.505 -2.648 RESID 117 (W): H 8.199 8.199 7.824 0.375 RESID 118 (M): N 116.528 116.528 118.062 -1.534 RESID 118 (M): C 177.384 177.384 177.454 -0.070 RESID 118 (M): CA 59.275 59.275 57.737 1.538 RESID 118 (M): CB 33.959 33.959 32.381 1.578 RESID 118 (M): H 8.442 8.442 8.295 0.147 RESID 119 (T): N 105.036 105.036 113.289 -8.253 RESID 119 (T): C 173.698 173.698 174.644 -0.946 RESID 119 (T): CA 60.667 60.667 61.240 -0.573 RESID 119 (T): CB 69.513 69.513 69.206 0.308 RESID 119 (T): H 7.840 7.840 7.850 -0.010 RESID 120 (H): N 123.828 123.828 121.540 2.288 RESID 120 (H): CA 56.865 56.865 56.971 -0.106 RESID 120 (H): CB 28.064 28.064 31.044 -2.980 RESID 120 (H): H 7.160 7.160 7.750 -0.590 RESID 121 (N): N 119.862 119.862 120.543 -0.681 RESID 121 (N): C 172.676 172.676 173.974 -1.298 RESID 121 (N): CA 48.832 48.832 51.256 -2.424 RESID 121 (N): CB 39.097 39.097 38.433 0.664 RESID 121 (N): H 7.310 7.310 7.809 -0.499 RESID 123 (P): C 177.534 177.534 176.320 1.214 RESID 123 (P): CA 63.741 63.741 63.246 0.495 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.227 0.698 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.173 0.557 RESID 124 (I): CB 37.233 37.233 38.366 -1.133 RESID 124 (I): H 8.174 8.174 8.565 -0.391 RESID 125 (P): C 176.868 176.868 177.377 -0.509 RESID 125 (P): CA 62.385 62.385 62.023 0.362 RESID 125 (P): CB 27.782 27.782 29.779 -1.997 RESID 126 (V): N 116.272 116.272 118.849 -2.577 RESID 126 (V): C 176.584 176.584 177.228 -0.644 RESID 126 (V): CA 65.369 65.369 65.784 -0.415 RESID 126 (V): CB 29.835 29.835 30.753 -0.918 RESID 126 (V): H 8.968 8.968 8.033 0.935 RESID 127 (G): N 106.453 106.453 108.356 -1.903 RESID 127 (G): C 174.703 174.703 175.790 -1.087 RESID 127 (G): CA 46.759 46.759 47.275 -0.516 RESID 127 (G): H 7.649 7.649 8.563 -0.914 RESID 128 (E): N 121.659 121.659 121.892 -0.233 RESID 128 (E): C 179.564 179.564 178.797 0.767 RESID 128 (E): CA 57.803 57.803 59.186 -1.383 RESID 128 (E): CB 28.427 28.427 29.408 -0.981 RESID 128 (E): H 7.491 7.491 7.469 0.022 RESID 129 (I): N 121.519 121.519 119.946 1.573 RESID 129 (I): C 176.160 176.160 177.524 -1.364 RESID 129 (I): CA 64.796 64.796 63.286 1.510 RESID 129 (I): CB 37.048 37.048 36.462 0.587 RESID 129 (I): H 7.994 7.994 8.048 -0.054 RESID 130 (Y): N 117.160 117.160 120.094 -2.934 RESID 130 (Y): C 178.253 178.253 177.347 0.906 RESID 130 (Y): CA 55.169 55.169 60.269 -5.100 RESID 130 (Y): CB 35.832 35.832 37.785 -1.954 RESID 130 (Y): H 7.161 7.161 7.700 -0.539 RESID 131 (K): N 116.788 116.788 119.287 -2.499 RESID 131 (K): C 177.725 177.725 178.916 -1.191 RESID 131 (K): CA 59.987 59.987 59.730 0.257 RESID 131 (K): CB 31.065 31.065 32.120 -1.055 RESID 131 (K): H 7.892 7.892 7.788 0.104 RESID 132 (R): N 118.026 118.026 118.948 -0.922 RESID 132 (R): C 179.174 179.174 178.964 0.210 RESID 132 (R): CA 59.443 59.443 59.578 -0.135 RESID 132 (R): CB 28.352 28.352 29.802 -1.450 RESID 132 (R): H 7.443 7.443 7.824 -0.381 RESID 133 (W): N 122.221 122.221 119.447 2.774 RESID 133 (W): C 178.412 178.412 178.958 -0.546 RESID 133 (W): CA 57.964 57.964 59.008 -1.044 RESID 133 (W): CB 28.473 28.473 28.330 0.143 RESID 133 (W): H 7.838 7.838 7.596 0.242 RESID 134 (I): N 119.651 119.651 120.013 -0.362 RESID 134 (I): C 178.206 178.206 178.279 -0.073 RESID 134 (I): CA 64.967 64.967 65.798 -0.831 RESID 134 (I): CB 36.899 36.899 37.471 -0.572 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.214 1.349 RESID 135 (I): C 178.458 178.458 178.070 0.388 RESID 135 (I): CA 65.746 65.746 65.537 0.209 RESID 135 (I): CB 36.587 36.587 37.654 -1.067 RESID 135 (I): H 8.721 8.721 8.108 0.613 RESID 136 (L): N 122.910 122.910 120.275 2.635 RESID 136 (L): C 180.667 180.667 179.266 1.401 RESID 136 (L): CA 58.362 58.362 58.775 -0.413 RESID 136 (L): CB 40.278 40.278 41.132 -0.854 RESID 136 (L): H 8.195 8.195 8.266 -0.071 RESID 137 (G): N 108.300 108.300 107.312 0.988 RESID 137 (G): C 175.559 175.559 176.278 -0.719 RESID 137 (G): CA 47.114 47.114 47.095 0.019 RESID 137 (G): H 8.104 8.104 8.087 0.017 RESID 138 (L): N 123.101 123.101 123.385 -0.284 RESID 138 (L): C 178.850 178.850 178.459 0.391 RESID 138 (L): CA 57.568 57.568 57.031 0.537 RESID 138 (L): CB 40.986 40.986 40.949 0.037 RESID 138 (L): H 9.333 9.333 8.281 1.052 RESID 139 (N): N 117.852 117.852 117.983 -0.131 RESID 139 (N): C 177.742 177.742 177.641 0.101 RESID 139 (N): CA 56.533 56.533 56.451 0.082 RESID 139 (N): CB 38.540 38.540 38.188 0.352 RESID 139 (N): H 8.600 8.600 8.330 0.270 RESID 140 (K): N 119.693 119.693 120.548 -0.855 RESID 140 (K): C 178.941 178.941 179.110 -0.169 RESID 140 (K): CA 59.532 59.532 59.395 0.137 RESID 140 (K): CB 31.590 31.590 32.377 -0.787 RESID 140 (K): H 7.498 7.498 7.543 -0.045 RESID 141 (I): N 120.496 120.496 119.401 1.095 RESID 141 (I): C 178.242 178.242 177.706 0.536 RESID 141 (I): CA 64.715 64.715 65.540 -0.825 RESID 141 (I): CB 37.361 37.361 38.022 -0.661 RESID 141 (I): H 7.830 7.830 7.868 -0.038 RESID 142 (V): N 118.907 118.907 119.415 -0.508 RESID 142 (V): C 178.837 178.837 177.858 0.979 RESID 142 (V): CA 65.073 65.073 65.751 -0.679 RESID 142 (V): CB 30.815 30.815 31.500 -0.685 RESID 142 (V): H 8.405 8.405 8.217 0.188 RESID 143 (R): N 118.053 118.053 120.168 -2.115 RESID 143 (R): C 177.905 177.905 177.948 -0.043 RESID 143 (R): CA 57.985 57.985 57.946 0.039 RESID 143 (R): CB 29.022 29.022 30.178 -1.156 RESID 143 (R): H 7.497 7.497 8.066 -0.569 RESID 144 (M): N 117.938 117.938 118.611 -0.673 RESID 144 (M): C 177.038 177.038 176.841 0.197 RESID 144 (M): CA 57.002 57.002 55.908 1.094 RESID 144 (M): CB 31.937 31.937 33.246 -1.309 RESID 144 (M): H 7.794 7.794 7.649 0.145 RESID 145 (Y): N 117.996 117.996 118.640 -0.644 RESID 145 (Y): C 175.823 175.823 173.961 1.862 RESID 145 (Y): CA 58.392 58.392 58.809 -0.417 RESID 145 (Y): CB 38.055 38.055 36.538 1.517 RESID 145 (Y): H 7.957 7.957 8.144 -0.187 RESID 146 (S): N 117.703 117.703 113.257 4.446 RESID 146 (S): CA 55.843 55.843 55.944 -0.101 RESID 146 (S): CB 62.819 62.819 65.546 -2.727 RESID 146 (S): H 7.816 7.816 7.678 0.138 RESID 147 (P): C 177.307 177.307 175.701 1.606 RESID 147 (P): CA 62.982 62.982 62.745 0.237 RESID 147 (P): CB 31.105 31.105 32.512 -1.407 RESID 148 (T): N 114.189 114.189 115.128 -0.939 RESID 148 (T): C 174.384 174.384 172.985 1.399 RESID 148 (T): CA 61.754 61.754 62.104 -0.350 RESID 148 (T): CB 69.126 69.126 70.575 -1.448 RESID 148 (T): H 8.243 8.243 8.100 0.143 RESID 149 (S): N 118.039 118.039 118.741 -0.702 RESID 149 (S): C 176.049 176.049 173.319 2.730 RESID 149 (S): CA 57.084 57.084 57.907 -0.824 RESID 149 (S): CB 63.773 63.773 64.297 -0.525 RESID 149 (S): H 8.209 8.209 8.405 -0.196 RESID 150 (I): N 123.218 123.218 121.381 1.837 RESID 150 (I): C 175.838 175.838 176.824 -0.986 RESID 150 (I): CA 61.409 61.409 61.731 -0.322 RESID 150 (I): CB 37.304 37.304 38.174 -0.870 RESID 150 (I): H 8.462 8.462 8.469 -0.007 RESID 151 (L): N 120.025 120.025 121.196 -1.171 RESID 151 (L): C 177.716 177.716 177.400 0.316 RESID 151 (L): CA 56.064 56.064 56.996 -0.932 RESID 151 (L): CB 40.557 40.557 41.809 -1.252 RESID 151 (L): H 7.571 7.571 7.922 -0.351 RESID 152 (D): N 116.908 116.908 116.493 0.415 RESID 152 (D): C 175.895 175.895 175.921 -0.026 RESID 152 (D): CA 53.746 53.746 53.482 0.264 RESID 152 (D): CB 41.286 41.286 41.413 -0.128 RESID 152 (D): H 7.630 7.630 8.231 -0.601 RESID 153 (I): N 122.319 122.319 123.301 -0.982 RESID 153 (I): C 173.853 173.853 174.875 -1.022 RESID 153 (I): CA 59.638 59.638 61.117 -1.478 RESID 153 (I): CB 34.747 34.747 36.458 -1.711 RESID 153 (I): H 7.403 7.403 7.322 0.081 RESID 154 (R): N 124.387 124.387 126.974 -2.587 RESID 154 (R): C 175.827 175.827 175.106 0.721 RESID 154 (R): CA 53.765 53.765 53.873 -0.108 RESID 154 (R): CB 31.680 31.680 32.778 -1.097 RESID 154 (R): H 8.139 8.139 7.867 0.272 RESID 155 (Q): N 127.249 127.249 125.746 1.503 RESID 155 (Q): C 177.138 177.138 176.213 0.925 RESID 155 (Q): CA 55.402 55.402 56.226 -0.824 RESID 155 (Q): CB 26.369 26.369 29.041 -2.672 RESID 155 (Q): H 7.672 7.672 7.684 -0.012 RESID 156 (G): N 116.938 116.938 113.559 3.379 RESID 156 (G): C 173.487 173.487 174.894 -1.407 RESID 156 (G): CA 44.636 44.636 43.361 1.275 RESID 156 (G): H 9.758 9.758 8.838 0.920 RESID 157 (P): C 177.032 177.032 177.491 -0.459 RESID 157 (P): CA 65.230 65.230 64.694 0.536 RESID 157 (P): CB 29.734 29.734 32.171 -2.437 RESID 158 (K): N 115.461 115.461 117.023 -1.562 RESID 158 (K): C 175.647 175.647 175.822 -0.175 RESID 158 (K): CA 53.583 53.583 55.268 -1.685 RESID 158 (K): CB 31.253 31.253 33.150 -1.897 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.512 4.583 RESID 159 (E): C 174.613 174.613 174.876 -0.263 RESID 159 (E): CA 53.043 53.043 53.691 -0.647 RESID 159 (E): CB 30.960 30.960 30.323 0.637 RESID 159 (E): H 6.953 6.953 7.575 -0.622 RESID 160 (P): C 177.565 177.565 176.974 0.591 RESID 160 (P): CA 62.981 62.981 63.210 -0.229 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.528 3.759 RESID 161 (F): C 176.802 176.802 177.120 -0.318 RESID 161 (F): CA 62.535 62.535 61.801 0.734 RESID 161 (F): CB 38.448 38.448 39.812 -1.364 RESID 161 (F): H 9.394 9.394 9.113 0.281 RESID 162 (R): N 116.012 116.012 117.356 -1.344 RESID 162 (R): C 177.306 177.306 177.280 0.026 RESID 162 (R): CA 59.309 59.309 59.079 0.230 RESID 162 (R): CB 28.973 28.973 29.015 -0.042 RESID 162 (R): H 8.971 8.971 8.314 0.657 RESID 163 (D): N 119.311 119.311 120.575 -1.264 RESID 163 (D): C 178.200 178.200 177.589 0.611 RESID 163 (D): CA 56.674 56.674 56.650 0.024 RESID 163 (D): CB 39.404 39.404 40.871 -1.467 RESID 163 (D): H 6.904 6.904 7.751 -0.847 RESID 164 (Y): N 124.751 124.751 121.817 2.934 RESID 164 (Y): C 175.827 175.827 177.614 -1.787 RESID 164 (Y): CA 59.022 59.022 60.881 -1.859 RESID 164 (Y): CB 37.334 37.334 38.216 -0.882 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.970 1.481 RESID 165 (V): C 177.809 177.809 177.875 -0.066 RESID 165 (V): CA 65.890 65.890 66.816 -0.926 RESID 165 (V): CB 30.516 30.516 31.059 -0.543 RESID 165 (V): H 8.199 8.199 8.015 0.184 RESID 166 (D): N 117.911 117.911 119.637 -1.726 RESID 166 (D): C 178.810 178.810 178.752 0.058 RESID 166 (D): CA 57.211 57.211 57.424 -0.213 RESID 166 (D): CB 40.419 40.419 40.116 0.303 RESID 166 (D): H 7.436 7.436 7.789 -0.353 RESID 167 (R): N 119.417 119.417 120.290 -0.873 RESID 167 (R): C 178.956 178.956 178.337 0.619 RESID 167 (R): CA 59.500 59.500 58.920 0.580 RESID 167 (R): CB 29.748 29.748 29.908 -0.160 RESID 167 (R): H 7.846 7.846 7.964 -0.118 RESID 168 (F): N 124.802 124.802 120.684 4.118 RESID 168 (F): C 177.173 177.173 177.162 0.011 RESID 168 (F): CA 61.738 61.738 62.110 -0.372 RESID 168 (F): CB 38.397 38.397 38.808 -0.411 RESID 168 (F): H 8.937 8.937 8.537 0.400 RESID 169 (Y): N 116.773 116.773 120.111 -3.338 RESID 169 (Y): C 178.933 178.933 177.491 1.442 RESID 169 (Y): CA 62.795 62.795 62.089 0.706 RESID 169 (Y): CB 36.463 36.463 38.509 -2.046 RESID 169 (Y): H 8.588 8.588 8.811 -0.223 RESID 170 (K): N 121.137 121.137 119.548 1.589 RESID 170 (K): C 179.460 179.460 179.020 0.440 RESID 170 (K): CA 59.469 59.469 59.984 -0.515 RESID 170 (K): CB 31.416 31.416 32.308 -0.892 RESID 170 (K): H 8.188 8.188 8.394 -0.206 RESID 171 (T): N 117.164 117.164 116.825 0.339 RESID 171 (T): C 175.757 175.757 176.366 -0.609 RESID 171 (T): CA 65.985 65.985 66.034 -0.049 RESID 171 (T): CB 67.866 67.866 68.823 -0.958 RESID 171 (T): H 7.593 7.593 7.869 -0.276 RESID 172 (L): N 122.652 122.652 121.767 0.885 RESID 172 (L): C 178.272 178.272 178.083 0.189 RESID 172 (L): CA 57.093 57.093 57.757 -0.664 RESID 172 (L): CB 41.061 41.061 41.580 -0.519 RESID 172 (L): H 7.822 7.822 7.981 -0.159 RESID 173 (R): N 116.836 116.836 119.076 -2.240 RESID 173 (R): C 177.861 177.861 177.890 -0.029 RESID 173 (R): CA 57.454 57.454 57.937 -0.483 RESID 173 (R): CB 28.836 28.836 29.490 -0.654 RESID 173 (R): H 7.868 7.868 7.920 -0.052 RESID 174 (A): N 122.072 122.072 120.271 1.801 RESID 174 (A): C 178.754 178.754 177.273 1.481 RESID 174 (A): CA 53.140 53.140 52.210 0.930 RESID 174 (A): CB 17.696 17.696 18.935 -1.239 RESID 174 (A): H 7.502 7.502 7.359 0.143 RESID 175 (E): N 118.608 118.608 119.570 -0.962 RESID 175 (E): CA 56.862 56.862 55.537 1.325 RESID 175 (E): CB 29.061 29.061 30.527 -1.466 RESID 175 (E): H 7.891 7.891 7.349 0.542 RESID 176 (Q): C 176.010 176.010 174.602 1.408 RESID 176 (Q): CA 55.871 55.871 55.070 0.801 RESID 176 (Q): CB 27.612 27.612 27.062 0.550 RESID 177 (A): N 123.211 123.211 126.044 -2.833 RESID 177 (A): C 177.935 177.935 175.979 1.956 RESID 177 (A): CA 52.492 52.492 51.103 1.389 RESID 177 (A): CB 18.267 18.267 20.943 -2.676 RESID 177 (A): H 7.910 7.910 7.894 0.016 RESID 178 (S): N 114.405 114.405 114.704 -0.299 RESID 178 (S): C 174.829 174.829 176.164 -1.335 RESID 178 (S): CA 57.818 57.818 57.584 0.234 RESID 178 (S): CB 63.324 63.324 64.064 -0.740 RESID 178 (S): H 8.050 8.050 8.168 -0.118 RESID 179 (Q): N 121.601 121.601 122.897 -1.296 RESID 179 (Q): CA 56.477 56.477 58.644 -2.167 RESID 179 (Q): CB 28.612 28.612 28.525 0.087 RESID 179 (Q): H 8.387 8.387 8.840 -0.453 RESID 182 (K): C 177.038 177.038 178.874 -1.836 RESID 183 (N): N 119.440 119.440 119.023 0.417 RESID 183 (N): C 175.535 175.535 177.400 -1.865 RESID 183 (N): CA 53.510 53.510 56.711 -3.201 RESID 183 (N): CB 38.063 38.063 38.246 -0.183 RESID 183 (N): H 8.361 8.361 8.367 -0.006 RESID 184 (A): N 123.874 123.874 122.577 1.297 RESID 184 (A): C 178.395 178.395 179.259 -0.864 RESID 184 (A): CA 53.252 53.252 54.844 -1.592 RESID 184 (A): CB 18.013 18.013 18.326 -0.313 RESID 184 (A): H 8.113 8.113 7.676 0.437 RESID 185 (A): N 122.374 122.374 121.329 1.045 RESID 185 (A): C 179.011 179.011 179.411 -0.400 RESID 185 (A): CA 52.991 52.991 55.400 -2.409 RESID 185 (A): CB 17.509 17.509 18.423 -0.914 RESID 185 (A): H 8.228 8.228 7.915 0.313 RESID 186 (T): N 114.868 114.868 113.434 1.434 RESID 186 (T): C 175.524 175.524 176.347 -0.823 RESID 186 (T): CA 64.805 64.805 67.049 -2.244 RESID 186 (T): CB 68.599 68.599 69.034 -0.435 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 118.257 2.172 RESID 187 (E): C 177.966 177.966 177.579 0.387 RESID 187 (E): CA 59.121 59.121 58.717 0.404 RESID 187 (E): CB 28.388 28.388 29.896 -1.508 RESID 187 (E): H 8.501 8.501 8.238 0.263 RESID 188 (T): N 113.138 113.138 113.052 0.086 RESID 188 (T): C 176.432 176.432 175.626 0.806 RESID 188 (T): CA 64.518 64.518 63.423 1.095 RESID 188 (T): CB 68.412 68.412 70.349 -1.937 RESID 188 (T): H 7.655 7.655 8.069 -0.414 RESID 189 (L): N 123.675 123.675 124.655 -0.980 RESID 189 (L): C 177.464 177.464 179.056 -1.592 RESID 189 (L): CA 57.020 57.020 58.149 -1.129 RESID 189 (L): CB 41.061 41.061 41.190 -0.129 RESID 189 (L): H 7.774 7.774 8.002 -0.228 RESID 190 (L): N 119.986 119.986 120.832 -0.846 RESID 190 (L): C 180.380 180.380 178.010 2.370 RESID 190 (L): CA 57.020 57.020 57.763 -0.743 RESID 190 (L): CB 40.622 40.622 41.189 -0.567 RESID 190 (L): H 7.555 7.555 7.709 -0.154 RESID 191 (V): N 117.204 117.204 115.528 1.676 RESID 191 (V): C 177.419 177.419 178.702 -1.283 RESID 191 (V): CA 65.633 65.633 65.954 -0.321 RESID 191 (V): CB 30.956 30.956 31.729 -0.773 RESID 191 (V): H 7.362 7.362 7.438 -0.076 RESID 192 (Q): N 117.410 117.410 119.648 -2.238 RESID 192 (Q): C 177.688 177.688 177.127 0.561 RESID 192 (Q): CA 58.390 58.390 59.032 -0.642 RESID 192 (Q): CB 27.993 27.993 28.928 -0.935 RESID 192 (Q): H 7.833 7.833 8.428 -0.595 RESID 193 (N): N 115.828 115.828 115.114 0.714 RESID 193 (N): C 174.885 174.885 173.954 0.931 RESID 193 (N): CA 52.412 52.412 52.955 -0.543 RESID 193 (N): CB 37.762 37.762 39.300 -1.538 RESID 193 (N): H 7.754 7.754 8.362 -0.608 RESID 194 (A): N 124.973 124.973 122.720 2.253 RESID 194 (A): C 175.707 175.707 176.121 -0.414 RESID 194 (A): CA 51.299 51.299 51.982 -0.683 RESID 194 (A): CB 17.899 17.899 19.641 -1.742 RESID 194 (A): H 7.223 7.223 7.520 -0.297 RESID 195 (N): N 119.681 119.681 117.736 1.945 RESID 195 (N): C 172.979 172.979 175.293 -2.314 RESID 195 (N): CA 50.977 50.977 51.709 -0.732 RESID 195 (N): CB 34.826 34.826 37.246 -2.420 RESID 195 (N): H 8.998 8.998 8.253 0.745 RESID 196 (P): C 178.957 178.957 178.136 0.821 RESID 196 (P): CA 66.313 66.313 66.262 0.051 RESID 196 (P): CB 31.188 31.188 31.776 -0.588 RESID 197 (D): N 115.972 115.972 116.897 -0.925 RESID 197 (D): C 179.114 179.114 178.623 0.491 RESID 197 (D): CA 56.882 56.882 56.575 0.307 RESID 197 (D): CB 40.323 40.323 40.371 -0.048 RESID 197 (D): H 7.626 7.626 8.618 -0.992 RESID 198 (C): N 116.920 116.920 119.857 -2.937 RESID 198 (C): C 176.548 176.548 176.079 0.469 RESID 198 (C): CA 63.112 63.112 61.744 1.368 RESID 198 (C): CB 27.065 27.065 28.290 -1.225 RESID 198 (C): H 8.484 8.484 9.132 -0.648 RESID 199 (K): N 122.047 122.047 120.830 1.217 RESID 199 (K): C 178.115 178.115 178.450 -0.335 RESID 199 (K): CA 60.964 60.964 60.069 0.895 RESID 199 (K): CB 31.374 31.374 32.308 -0.934 RESID 199 (K): H 9.403 9.403 8.545 0.858 RESID 200 (T): N 113.368 113.368 112.713 0.655 RESID 200 (T): C 176.421 176.421 176.547 -0.126 RESID 200 (T): CA 66.219 66.219 65.771 0.448 RESID 200 (T): CB 68.305 68.305 68.420 -0.115 RESID 200 (T): H 7.513 7.513 7.704 -0.191 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.831 -0.589 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.389 -1.217 RESID 202 (L): C 180.658 180.658 178.952 1.706 RESID 202 (L): CA 57.088 57.088 57.712 -0.624 RESID 202 (L): CB 40.987 40.987 41.438 -0.451 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.579 0.785 RESID 203 (K): C 178.347 178.347 177.099 1.248 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.543 -1.839 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.306 -0.797 RESID 204 (A): C 178.811 178.811 177.567 1.244 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.328 -1.835 RESID 204 (A): H 7.076 7.076 7.397 -0.321 RESID 205 (L): N 118.566 118.566 120.922 -2.356 RESID 205 (L): C 178.468 178.468 177.597 0.871 RESID 205 (L): CA 55.890 55.890 54.791 1.099 RESID 205 (L): CB 41.396 41.396 43.096 -1.700 RESID 205 (L): H 7.325 7.325 7.195 0.130 RESID 206 (G): N 104.977 104.977 107.968 -2.991 RESID 206 (G): C 171.732 171.732 174.769 -3.037 RESID 206 (G): CA 43.912 43.912 44.470 -0.558 RESID 206 (G): H 7.392 7.392 8.370 -0.978 RESID 207 (P): C 178.103 178.103 177.605 0.498 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.997 2.993 RESID 208 (G): C 174.548 174.548 173.575 0.973 RESID 208 (G): CA 44.911 44.911 44.446 0.465 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 125.669 -1.998 RESID 209 (A): C 177.737 177.737 177.528 0.209 RESID 209 (A): CA 52.003 52.003 52.324 -0.321 RESID 209 (A): CB 18.649 18.649 19.488 -0.839 RESID 209 (A): H 7.060 7.060 7.808 -0.748 RESID 210 (T): N 113.573 113.573 114.288 -0.715 RESID 210 (T): C 175.876 175.876 175.951 -0.075 RESID 210 (T): CA 59.969 59.969 60.901 -0.932 RESID 210 (T): CB 70.921 70.921 70.671 0.249 RESID 210 (T): H 8.509 8.509 7.849 0.660 RESID 211 (L): N 122.818 122.818 124.060 -1.242 RESID 211 (L): C 179.156 179.156 178.558 0.598 RESID 211 (L): CA 57.717 57.717 58.518 -0.801 RESID 211 (L): CB 40.094 40.094 41.931 -1.837 RESID 211 (L): H 8.808 8.808 8.757 0.051 RESID 212 (E): N 117.954 117.954 118.801 -0.847 RESID 212 (E): C 179.562 179.562 178.733 0.829 RESID 212 (E): CA 59.912 59.912 59.844 0.068 RESID 212 (E): CB 28.175 28.175 29.323 -1.148 RESID 212 (E): H 8.486 8.486 8.827 -0.341 RESID 213 (E): N 120.923 120.923 119.270 1.653 RESID 213 (E): C 180.145 180.145 179.129 1.016 RESID 213 (E): CA 59.008 59.008 59.287 -0.279 RESID 213 (E): CB 28.702 28.702 29.615 -0.913 RESID 213 (E): H 7.686 7.686 7.606 0.080 RESID 214 (M): N 120.367 120.367 119.084 1.283 RESID 214 (M): C 177.479 177.479 178.393 -0.914 RESID 214 (M): CA 59.799 59.799 59.788 0.011 RESID 214 (M): CB 32.189 32.189 32.681 -0.492 RESID 214 (M): H 8.438 8.438 8.440 -0.002 RESID 215 (M): N 117.265 117.265 119.245 -1.980 RESID 215 (M): C 179.727 179.727 178.147 1.580 RESID 215 (M): CA 58.940 58.940 58.736 0.204 RESID 215 (M): CB 31.807 31.807 32.056 -0.249 RESID 215 (M): H 8.680 8.680 8.430 0.250 RESID 216 (T): N 117.065 117.065 115.743 1.322 RESID 216 (T): C 176.723 176.723 177.152 -0.429 RESID 216 (T): CA 66.075 66.075 66.395 -0.320 RESID 216 (T): CB 68.120 68.120 68.452 -0.332 RESID 216 (T): H 8.238 8.238 7.987 0.251 RESID 217 (A): N 123.284 123.284 124.542 -1.258 RESID 217 (A): C 179.598 179.598 178.501 1.097 RESID 217 (A): CA 54.428 54.428 54.513 -0.085 RESID 217 (A): CB 18.026 18.026 18.485 -0.459 RESID 217 (A): H 7.900 7.900 8.122 -0.222 RESID 218 (C): N 111.318 111.318 116.282 -4.964 RESID 218 (C): C 175.569 175.569 173.924 1.645 RESID 218 (C): CA 59.945 59.945 58.421 1.524 RESID 218 (C): CB 27.627 27.627 28.262 -0.635 RESID 218 (C): H 7.318 7.318 7.679 -0.361 RESID 219 (Q): N 122.549 122.549 121.462 1.087 RESID 219 (Q): C 176.515 176.515 176.324 0.191 RESID 219 (Q): CA 57.863 57.863 57.270 0.593 RESID 219 (Q): CB 27.685 27.685 28.932 -1.247 RESID 219 (Q): H 7.437 7.437 7.397 0.040 RESID 220 (G): N 110.115 110.115 113.940 -3.825 RESID 220 (G): C 174.546 174.546 174.048 0.498 RESID 220 (G): CA 44.931 44.931 45.425 -0.494 RESID 220 (G): H 8.555 8.555 8.700 -0.145 N HA C CA CB H RESID 3 (V): -0.255 ----- -0.382 -1.829 -2.236 -0.180 RESID 4 (Q): 0.949 ----- 1.421 0.369 -0.334 -0.160 RESID 5 (N): 3.606 ----- 0.031 -2.689 -0.965 -0.037 RESID 6 (L): -3.530 ----- 1.342 -0.225 -1.535 -0.448 RESID 7 (Q): -1.594 ----- -0.091 0.330 -0.347 -0.443 RESID 8 (G): 0.771 ----- 0.030 -0.028 ----- 0.474 RESID 9 (Q): 1.012 ----- -0.477 -1.121 -0.514 -0.261 RESID 10 (M): -1.419 ----- -0.622 -0.272 -0.789 -0.188 RESID 11 (V): 3.484 ----- -0.019 0.984 -0.179 0.032 RESID 12 (H): 2.773 ----- ----- 2.718 1.384 0.618 RESID 13 (Q): 2.177 ----- -0.933 -0.533 1.216 -0.309 RESID 14 (A): -1.774 ----- 0.508 -0.531 -1.643 -0.260 RESID 15 (I): 0.589 ----- -0.886 -0.081 -1.285 -0.314 RESID 16 (S): -1.055 ----- 0.251 -1.097 0.173 -0.168 RESID 17 (P): ----- ----- 0.492 -0.448 -0.801 ----- RESID 18 (R): -0.314 ----- 0.757 -0.595 -0.489 -0.728 RESID 19 (T): 1.658 ----- -0.620 -1.095 -0.627 0.285 RESID 20 (L): -1.797 ----- 0.251 -0.497 -1.391 -0.552 RESID 21 (N): -1.297 ----- -0.136 -0.334 -0.542 0.168 RESID 22 (A): -0.909 ----- ----- -0.778 -0.727 -0.256 RESID 23 (W): ----- ----- -2.088 -1.843 -0.655 ----- RESID 24 (V): -1.498 ----- 0.765 1.387 -0.615 0.044 RESID 25 (K): -2.655 ----- -0.001 -0.945 -1.570 0.122 RESID 26 (V): ----- ----- -0.584 -1.131 ----- ----- RESID 27 (V): 1.367 ----- 0.908 -0.848 -0.882 -0.179 RESID 28 (E): 1.431 ----- -0.744 -0.493 -0.452 0.612 RESID 29 (E): -2.349 ----- -0.157 0.008 -0.227 -0.046 RESID 30 (K): -4.106 ----- 0.691 1.074 1.165 0.009 RESID 31 (A): 0.272 ----- -2.740 -1.847 -1.965 0.475 RESID 32 (F): -3.153 ----- 0.048 1.485 -1.630 -1.014 RESID 33 (S): -2.945 ----- -1.297 0.248 -1.490 -0.520 RESID 34 (P): ----- ----- 0.587 0.609 -0.835 ----- RESID 35 (E): -1.453 ----- -1.327 -0.435 -0.061 0.663 RESID 36 (V): -2.678 ----- -0.940 -1.461 -0.992 0.210 RESID 37 (I): -0.877 ----- 0.409 0.168 -1.522 -0.092 RESID 38 (P): ----- ----- 1.143 -0.977 -1.944 ----- RESID 39 (M): -0.179 ----- -1.006 0.150 -0.621 -0.506 RESID 40 (F): 0.006 ----- 1.655 -0.204 -1.199 -0.218 RESID 41 (S): -0.716 ----- -0.487 0.680 ----- 0.229 RESID 42 (A): -1.668 ----- 0.243 -0.191 -1.383 0.198 RESID 44 (S): -0.497 ----- 0.991 -0.738 -0.098 -0.220 RESID 45 (E): 3.078 ----- 1.086 0.049 -1.530 -0.015 RESID 46 (G): 4.051 ----- 0.274 0.434 ----- 0.772 RESID 47 (A): -4.316 ----- 1.203 0.707 -0.045 -0.032 RESID 48 (T): -6.368 ----- 0.110 -0.141 0.257 0.659 RESID 49 (P): ----- ----- -1.555 0.517 -1.835 ----- RESID 50 (Q): -0.873 ----- 1.109 0.651 0.001 0.139 RESID 51 (D): 0.295 ----- -0.836 -0.044 0.203 0.288 RESID 52 (L): 0.614 ----- 0.145 -0.402 -2.250 -0.261 RESID 53 (N): 0.755 ----- 0.728 -0.580 -2.185 0.200 RESID 54 (T): 2.089 ----- 0.535 -0.106 -1.026 0.299 RESID 55 (M): 1.061 ----- 0.610 1.896 0.329 0.015 RESID 56 (L): 1.171 ----- -0.629 0.226 -1.214 0.483 RESID 57 (N): -1.304 ----- -0.780 -1.165 -0.853 -0.229 RESID 58 (T): -3.703 ----- -0.817 -2.127 -0.308 -0.298 RESID 59 (V): 4.853 ----- -0.544 2.088 -0.454 -0.298 RESID 60 (G): 2.285 ----- -0.737 -2.389 ----- 0.709 RESID 61 (G): 1.051 ----- -1.397 -0.912 ----- -0.051 RESID 62 (H): -3.806 ----- ----- -0.226 0.444 0.643 RESID 63 (Q): -4.126 ----- 1.668 0.745 -1.140 0.344 RESID 64 (A): -1.461 ----- 1.612 -0.176 -1.093 0.201 RESID 65 (A): 1.589 ----- 0.222 -0.466 -0.966 -0.053 RESID 66 (M): -3.026 ----- 1.374 -2.827 -2.924 -0.177 RESID 67 (Q): 0.999 ----- -0.070 -0.736 -1.775 0.029 RESID 68 (M): 1.412 ----- 0.608 0.658 -0.361 -0.174 RESID 69 (L): 3.253 ----- -0.472 0.493 -0.462 -0.193 RESID 70 (K): -0.891 ----- 0.189 -0.988 -1.520 -0.090 RESID 71 (E): 1.096 ----- 0.125 -0.291 -1.164 0.198 RESID 72 (T): 0.859 ----- -0.378 -0.096 -0.315 0.041 RESID 73 (I): 0.777 ----- -0.629 0.364 -0.901 -0.272 RESID 74 (N): -0.779 ----- 1.123 -0.951 -1.415 -0.349 RESID 75 (E): 1.973 ----- 0.644 -0.296 -0.877 0.045 RESID 76 (E): 1.571 ----- 0.851 -0.729 -2.315 -0.042 RESID 77 (A): 3.028 ----- -0.686 -0.424 -1.338 0.308 RESID 78 (A): -0.802 ----- 2.141 -0.782 -1.433 -0.251 RESID 79 (E): 1.745 ----- 0.143 -0.749 -1.704 0.099 RESID 80 (W): -0.348 ----- 1.522 0.778 -0.785 -0.270 RESID 81 (D): 1.059 ----- 0.142 0.242 -1.485 0.042 RESID 82 (R): 2.548 ----- -0.294 0.164 -0.672 0.362 RESID 83 (L): -0.261 ----- -0.502 -1.762 -0.929 -0.227 RESID 84 (H): 1.842 ----- ----- -0.035 -2.220 -0.254 RESID 85 (P): ----- ----- 0.469 0.192 -1.320 ----- RESID 86 (V): -2.208 ----- 0.767 -1.507 -0.326 -0.157 RESID 87 (H): -0.350 ----- ----- 0.279 -1.439 0.214 RESID 88 (A): -0.841 ----- -0.400 -0.717 -1.116 -0.091 RESID 89 (G): 0.620 ----- -1.767 -0.351 ----- -0.229 RESID 90 (P): ----- ----- 0.968 0.092 -1.079 ----- RESID 91 (I): 0.080 ----- -0.350 -0.059 -0.186 0.039 RESID 92 (A): 0.133 ----- -1.901 -0.872 -1.448 -0.103 RESID 93 (P): ----- ----- 0.980 -0.878 -1.247 ----- RESID 94 (G): 8.603 ----- 0.296 -0.048 ----- 0.479 RESID 95 (Q): 1.499 ----- 0.068 -0.186 -2.563 -0.103 RESID 96 (M): 1.251 ----- 0.689 0.257 -1.352 0.008 RESID 97 (R): -1.866 ----- -0.751 -1.491 -1.589 0.195 RESID 98 (E): -0.337 ----- -1.105 -1.399 -0.945 -0.198 RESID 99 (P): ----- ----- 1.160 0.284 ----- ----- RESID 100 (R): 0.879 ----- 0.219 -2.137 -3.029 1.092 RESID 101 (G): 8.418 ----- 0.046 0.501 ----- 2.287 RESID 102 (S): -0.489 ----- 1.029 -0.825 -0.931 0.775 RESID 103 (D): -0.423 ----- 1.689 -0.662 0.238 -0.031 RESID 104 (I): 7.079 ----- -3.791 1.304 -1.694 -0.067 RESID 105 (A): -5.697 ----- -0.321 -1.537 -1.544 -0.641 RESID 106 (G): -4.202 ----- -1.656 -0.910 ----- -0.438 RESID 107 (T): -1.874 ----- 1.189 -1.680 -0.721 0.328 RESID 108 (T): -5.280 ----- -0.830 -0.992 -1.008 -0.549 RESID 109 (S): -4.555 ----- 0.602 -3.034 0.833 -0.740 RESID 110 (T): -1.696 ----- 0.330 -1.440 0.561 0.452 RESID 111 (L): -0.067 ----- -0.004 -1.161 -1.206 0.227 RESID 112 (Q): -0.619 ----- 0.905 -0.067 -0.909 -0.629 RESID 113 (E): 1.466 ----- -1.282 -0.940 -0.787 -0.075 RESID 114 (Q): -1.176 ----- -0.414 0.129 -2.008 -0.239 RESID 115 (I): -1.594 ----- 1.392 0.191 -0.457 -0.083 RESID 116 (G): 3.069 ----- 0.454 -0.055 ----- -0.035 RESID 117 (W): 0.827 ----- 0.731 2.894 -2.648 0.375 RESID 118 (M): -1.534 ----- -0.070 1.538 1.578 0.147 RESID 119 (T): -8.253 ----- -0.946 -0.573 0.308 -0.010 RESID 120 (H): 2.288 ----- ----- -0.106 -2.980 -0.590 RESID 121 (N): -0.681 ----- -1.298 -2.424 0.664 -0.499 RESID 123 (P): ----- ----- 1.214 0.495 -0.449 ----- RESID 124 (I): 0.698 ----- 1.553 0.557 -1.133 -0.391 RESID 125 (P): ----- ----- -0.509 0.362 -1.997 ----- RESID 126 (V): -2.577 ----- -0.644 -0.415 -0.918 0.935 RESID 127 (G): -1.903 ----- -1.087 -0.516 ----- -0.914 RESID 128 (E): -0.233 ----- 0.767 -1.383 -0.981 0.022 RESID 129 (I): 1.573 ----- -1.364 1.510 0.587 -0.054 RESID 130 (Y): -2.934 ----- 0.906 -5.100 -1.954 -0.539 RESID 131 (K): -2.499 ----- -1.191 0.257 -1.055 0.104 RESID 132 (R): -0.922 ----- 0.210 -0.135 -1.450 -0.381 RESID 133 (W): 2.774 ----- -0.546 -1.044 0.143 0.242 RESID 134 (I): -0.362 ----- -0.073 -0.831 -0.572 0.442 RESID 135 (I): 1.349 ----- 0.388 0.209 -1.067 0.613 RESID 136 (L): 2.635 ----- 1.401 -0.413 -0.854 -0.071 RESID 137 (G): 0.988 ----- -0.719 0.019 ----- 0.017 RESID 138 (L): -0.284 ----- 0.391 0.537 0.037 1.052 RESID 139 (N): -0.131 ----- 0.101 0.082 0.352 0.270 RESID 140 (K): -0.855 ----- -0.169 0.137 -0.787 -0.045 RESID 141 (I): 1.095 ----- 0.536 -0.825 -0.661 -0.038 RESID 142 (V): -0.508 ----- 0.979 -0.679 -0.685 0.188 RESID 143 (R): -2.115 ----- -0.043 0.039 -1.156 -0.569 RESID 144 (M): -0.673 ----- 0.197 1.094 -1.309 0.145 RESID 145 (Y): -0.644 ----- 1.862 -0.417 1.517 -0.187 RESID 146 (S): 4.446 ----- ----- -0.101 -2.727 0.138 RESID 147 (P): ----- ----- 1.606 0.237 -1.407 ----- RESID 148 (T): -0.939 ----- 1.399 -0.350 -1.448 0.143 RESID 149 (S): -0.702 ----- 2.730 -0.824 -0.525 -0.196 RESID 150 (I): 1.837 ----- -0.986 -0.322 -0.870 -0.007 RESID 151 (L): -1.171 ----- 0.316 -0.932 -1.252 -0.351 RESID 152 (D): 0.415 ----- -0.026 0.264 -0.128 -0.601 RESID 153 (I): -0.982 ----- -1.022 -1.478 -1.711 0.081 RESID 154 (R): -2.587 ----- 0.721 -0.108 -1.097 0.272 RESID 155 (Q): 1.503 ----- 0.925 -0.824 -2.672 -0.012 RESID 156 (G): 3.379 ----- -1.407 1.275 ----- 0.920 RESID 157 (P): ----- ----- -0.459 0.536 -2.437 ----- RESID 158 (K): -1.562 ----- -0.175 -1.685 -1.897 0.442 RESID 159 (E): 4.583 ----- -0.263 -0.647 0.637 -0.622 RESID 160 (P): ----- ----- 0.591 -0.229 -0.576 ----- RESID 161 (F): 3.759 ----- -0.318 0.734 -1.364 0.281 RESID 162 (R): -1.344 ----- 0.026 0.230 -0.042 0.657 RESID 163 (D): -1.264 ----- 0.611 0.024 -1.467 -0.847 RESID 164 (Y): 2.934 ----- -1.787 -1.859 -0.882 -0.079 RESID 165 (V): 1.481 ----- -0.066 -0.926 -0.543 0.184 RESID 166 (D): -1.726 ----- 0.058 -0.213 0.303 -0.353 RESID 167 (R): -0.873 ----- 0.619 0.580 -0.160 -0.118 RESID 168 (F): 4.118 ----- 0.011 -0.372 -0.411 0.400 RESID 169 (Y): -3.338 ----- 1.442 0.706 -2.046 -0.223 RESID 170 (K): 1.589 ----- 0.440 -0.515 -0.892 -0.206 RESID 171 (T): 0.339 ----- -0.609 -0.049 -0.958 -0.276 RESID 172 (L): 0.885 ----- 0.189 -0.664 -0.519 -0.159 RESID 173 (R): -2.240 ----- -0.029 -0.483 -0.654 -0.052 RESID 174 (A): 1.801 ----- 1.481 0.930 -1.239 0.143 RESID 175 (E): -0.962 ----- ----- 1.325 -1.466 0.542 RESID 176 (Q): ----- ----- 1.408 0.801 0.550 ----- RESID 177 (A): -2.833 ----- 1.956 1.389 -2.676 0.016 RESID 178 (S): -0.299 ----- -1.335 0.234 -0.740 -0.118 RESID 179 (Q): -1.296 ----- ----- -2.167 0.087 -0.453 RESID 182 (K): ----- ----- -1.836 ----- ----- ----- RESID 183 (N): 0.417 ----- -1.865 -3.201 -0.183 -0.006 RESID 184 (A): 1.297 ----- -0.864 -1.592 -0.313 0.437 RESID 185 (A): 1.045 ----- -0.400 -2.409 -0.914 0.313 RESID 186 (T): 1.434 ----- -0.823 -2.244 -0.435 0.056 RESID 187 (E): 2.172 ----- 0.387 0.404 -1.508 0.263 RESID 188 (T): 0.086 ----- 0.806 1.095 -1.937 -0.414 RESID 189 (L): -0.980 ----- -1.592 -1.129 -0.129 -0.228 RESID 190 (L): -0.846 ----- 2.370 -0.743 -0.567 -0.154 RESID 191 (V): 1.676 ----- -1.283 -0.321 -0.773 -0.076 RESID 192 (Q): -2.238 ----- 0.561 -0.642 -0.935 -0.595 RESID 193 (N): 0.714 ----- 0.931 -0.543 -1.538 -0.608 RESID 194 (A): 2.253 ----- -0.414 -0.683 -1.742 -0.297 RESID 195 (N): 1.945 ----- -2.314 -0.732 -2.420 0.745 RESID 196 (P): ----- ----- 0.821 0.051 -0.588 ----- RESID 197 (D): -0.925 ----- 0.491 0.307 -0.048 -0.992 RESID 198 (C): -2.937 ----- 0.469 1.368 -1.225 -0.648 RESID 199 (K): 1.217 ----- -0.335 0.895 -0.934 0.858 RESID 200 (T): 0.655 ----- -0.126 0.448 -0.115 -0.191 RESID 201 (I): 0.995 ----- 0.117 -0.005 -0.589 -0.343 RESID 202 (L): -1.217 ----- 1.706 -0.624 -0.451 -0.083 RESID 203 (K): 0.785 ----- 1.248 0.348 -1.839 -0.062 RESID 204 (A): -0.797 ----- 1.244 1.204 -1.835 -0.321 RESID 205 (L): -2.356 ----- 0.871 1.099 -1.700 0.130 RESID 206 (G): -2.991 ----- -3.037 -0.558 ----- -0.978 RESID 207 (P): ----- ----- 0.498 -0.901 -1.157 ----- RESID 208 (G): 2.993 ----- 0.973 0.465 ----- 0.369 RESID 209 (A): -1.998 ----- 0.209 -0.321 -0.839 -0.748 RESID 210 (T): -0.715 ----- -0.075 -0.932 0.249 0.660 RESID 211 (L): -1.242 ----- 0.598 -0.801 -1.837 0.051 RESID 212 (E): -0.847 ----- 0.829 0.068 -1.148 -0.341 RESID 213 (E): 1.653 ----- 1.016 -0.279 -0.913 0.080 RESID 214 (M): 1.283 ----- -0.914 0.011 -0.492 -0.002 RESID 215 (M): -1.980 ----- 1.580 0.204 -0.249 0.250 RESID 216 (T): 1.322 ----- -0.429 -0.320 -0.332 0.251 RESID 217 (A): -1.258 ----- 1.097 -0.085 -0.459 -0.222 RESID 218 (C): -4.964 ----- 1.645 1.524 -0.635 -0.361 RESID 219 (Q): 1.087 ----- 0.191 0.593 -1.247 0.040 RESID 220 (G): -3.825 ----- 0.498 -0.494 ----- -0.145 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 196 Average Difference: 0.062 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 206 Average Difference: -0.094 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 214 Average Difference: 0.290 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 196 Average Difference: 0.923 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 196 Average Difference: 0.008 +/- 0.430 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.979 4.812 RESID 2 (I): C 175.063 175.063 174.659 0.404 RESID 2 (I): CA 60.065 60.065 59.730 0.335 RESID 2 (I): CB 36.867 36.867 41.208 -4.341 RESID 2 (I): H 8.831 8.831 7.977 0.854 RESID 3 (V): N 123.354 123.354 123.737 -0.383 RESID 3 (V): C 173.617 173.617 173.906 -0.289 RESID 3 (V): CA 58.823 58.823 60.656 -1.833 RESID 3 (V): CB 34.329 34.329 36.486 -2.158 RESID 3 (V): H 8.860 8.860 8.966 -0.106 RESID 4 (Q): N 122.481 122.481 121.752 0.729 RESID 4 (Q): C 176.888 176.888 175.869 1.019 RESID 4 (Q): CA 54.550 54.550 54.411 0.139 RESID 4 (Q): CB 29.830 29.830 30.643 -0.813 RESID 4 (Q): H 8.296 8.296 8.553 -0.257 RESID 5 (N): N 124.947 124.947 123.966 0.981 RESID 5 (N): C 177.119 177.119 177.096 0.023 RESID 5 (N): CA 50.735 50.735 54.180 -3.445 RESID 5 (N): CB 38.044 38.044 38.971 -0.927 RESID 5 (N): H 8.826 8.826 8.793 0.033 RESID 6 (L): N 119.183 119.183 122.074 -2.891 RESID 6 (L): C 178.117 178.117 176.722 1.395 RESID 6 (L): CA 56.988 56.988 57.244 -0.256 RESID 6 (L): CB 40.486 40.486 41.921 -1.435 RESID 6 (L): H 8.105 8.105 8.576 -0.471 RESID 7 (Q): N 116.388 116.388 117.974 -1.586 RESID 7 (Q): C 176.227 176.227 176.328 -0.101 RESID 7 (Q): CA 55.791 55.791 55.468 0.323 RESID 7 (Q): CB 27.704 27.704 28.057 -0.353 RESID 7 (Q): H 7.501 7.501 7.952 -0.451 RESID 8 (G): N 108.183 108.183 107.455 0.728 RESID 8 (G): C 174.173 174.173 173.945 0.228 RESID 8 (G): CA 45.064 45.064 45.125 -0.061 RESID 8 (G): H 8.026 8.026 7.553 0.473 RESID 9 (Q): N 120.487 120.487 119.447 1.040 RESID 9 (Q): C 175.131 175.131 175.454 -0.323 RESID 9 (Q): CA 53.886 53.886 55.083 -1.197 RESID 9 (Q): CB 28.735 28.735 29.405 -0.670 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.733 -1.523 RESID 10 (M): C 175.932 175.932 175.989 -0.057 RESID 10 (M): CA 53.785 53.785 54.406 -0.621 RESID 10 (M): CB 30.347 30.347 31.026 -0.679 RESID 10 (M): H 8.400 8.400 8.612 -0.212 RESID 11 (V): N 120.416 120.416 124.030 -3.614 RESID 11 (V): C 174.205 174.205 174.261 -0.056 RESID 11 (V): CA 59.235 59.235 58.948 0.287 RESID 11 (V): CB 34.596 34.596 36.230 -1.634 RESID 11 (V): H 9.040 9.040 8.992 0.048 RESID 12 (H): N 121.909 121.909 123.171 -1.262 RESID 12 (H): CA 56.870 56.870 56.116 0.754 RESID 12 (H): CB 31.668 31.668 30.734 0.934 RESID 12 (H): H 8.642 8.642 8.502 0.140 RESID 13 (Q): N 126.082 126.082 126.971 -0.889 RESID 13 (Q): C 173.720 173.720 173.732 -0.012 RESID 13 (Q): CA 53.626 53.626 54.071 -0.445 RESID 13 (Q): CB 31.475 31.475 30.876 0.599 RESID 13 (Q): H 7.896 7.896 7.731 0.165 RESID 14 (A): N 125.781 125.781 128.717 -2.936 RESID 14 (A): C 178.131 178.131 178.010 0.121 RESID 14 (A): CA 51.739 51.739 52.280 -0.541 RESID 14 (A): CB 18.009 18.009 19.595 -1.586 RESID 14 (A): H 8.247 8.247 8.349 -0.102 RESID 15 (I): N 121.877 121.877 122.205 -0.328 RESID 15 (I): C 174.650 174.650 176.516 -1.866 RESID 15 (I): CA 61.603 61.603 61.858 -0.255 RESID 15 (I): CB 37.613 37.613 38.287 -0.674 RESID 15 (I): H 8.202 8.202 8.460 -0.258 RESID 16 (S): N 123.697 123.697 122.475 1.222 RESID 16 (S): C 174.298 174.298 174.306 -0.008 RESID 16 (S): CA 55.836 55.836 56.702 -0.866 RESID 16 (S): CB 63.057 63.057 64.237 -1.179 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.283 0.544 RESID 17 (P): CA 64.869 64.869 65.270 -0.401 RESID 17 (P): CB 31.142 31.142 31.855 -0.713 RESID 18 (R): N 116.504 116.504 116.606 -0.102 RESID 18 (R): C 179.351 179.351 178.616 0.735 RESID 18 (R): CA 58.833 58.833 59.057 -0.224 RESID 18 (R): CB 28.926 28.926 29.653 -0.727 RESID 18 (R): H 7.897 7.897 7.647 0.250 RESID 19 (T): N 119.908 119.908 118.692 1.216 RESID 19 (T): C 175.817 175.817 176.577 -0.760 RESID 19 (T): CA 65.762 65.762 66.910 -1.148 RESID 19 (T): CB 67.762 67.762 68.487 -0.725 RESID 19 (T): H 7.618 7.618 7.395 0.223 RESID 20 (L): N 121.346 121.346 121.310 0.036 RESID 20 (L): C 178.591 178.591 178.876 -0.285 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.412 -0.456 RESID 21 (N): N 116.331 116.331 117.600 -1.269 RESID 21 (N): C 177.526 177.526 177.637 -0.111 RESID 21 (N): CA 55.679 55.679 56.599 -0.920 RESID 21 (N): CB 37.657 37.657 38.206 -0.549 RESID 21 (N): H 8.517 8.517 8.335 0.182 RESID 22 (A): N 122.526 122.526 123.749 -1.223 RESID 22 (A): CA 54.428 54.428 55.121 -0.693 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.045 -0.343 RESID 23 (W): C 175.906 175.906 178.118 -2.212 RESID 23 (W): CA 58.122 58.122 60.205 -2.083 RESID 23 (W): CB 29.341 29.341 29.892 -0.551 RESID 24 (V): N 118.480 118.480 118.413 0.067 RESID 24 (V): C 178.306 178.306 177.890 0.416 RESID 24 (V): CA 66.097 66.097 66.085 0.012 RESID 24 (V): CB 30.675 30.675 31.229 -0.554 RESID 24 (V): H 8.221 8.221 8.138 0.083 RESID 25 (K): N 118.035 118.035 121.501 -3.466 RESID 25 (K): C 178.704 178.704 178.666 0.038 RESID 25 (K): CA 58.386 58.386 59.428 -1.042 RESID 25 (K): CB 30.792 30.792 32.332 -1.540 RESID 25 (K): H 7.698 7.698 7.525 0.173 RESID 26 (V): C 177.469 177.469 177.835 -0.366 RESID 26 (V): CA 65.601 65.601 66.792 -1.191 RESID 27 (V): N 120.533 120.533 118.891 1.642 RESID 27 (V): C 179.017 179.017 177.794 1.223 RESID 27 (V): CA 65.302 65.302 66.159 -0.857 RESID 27 (V): CB 29.846 29.846 30.772 -0.926 RESID 27 (V): H 7.246 7.246 7.398 -0.152 RESID 28 (E): N 119.999 119.999 119.004 0.995 RESID 28 (E): C 178.548 178.548 179.206 -0.658 RESID 28 (E): CA 58.829 58.829 59.354 -0.525 RESID 28 (E): CB 28.996 28.996 29.554 -0.558 RESID 28 (E): H 8.163 8.163 7.578 0.585 RESID 29 (E): N 116.358 116.358 118.523 -2.165 RESID 29 (E): C 178.425 178.425 178.812 -0.387 RESID 29 (E): CA 58.042 58.042 58.129 -0.087 RESID 29 (E): CB 29.953 29.953 30.318 -0.365 RESID 29 (E): H 8.002 8.002 8.047 -0.045 RESID 30 (K): N 115.943 115.943 120.082 -4.139 RESID 30 (K): C 176.723 176.723 175.783 0.940 RESID 30 (K): CA 54.979 54.979 54.089 0.890 RESID 30 (K): CB 31.428 31.428 29.902 1.526 RESID 30 (K): H 8.310 8.310 8.332 -0.022 RESID 31 (A): N 123.665 123.665 123.650 0.015 RESID 31 (A): C 174.015 174.015 177.162 -3.147 RESID 31 (A): CA 52.642 52.642 54.784 -2.142 RESID 31 (A): CB 16.588 16.588 18.479 -1.891 RESID 31 (A): H 7.781 7.781 7.419 0.362 RESID 32 (F): N 113.862 113.862 113.951 -0.089 RESID 32 (F): C 174.661 174.661 174.221 0.440 RESID 32 (F): CA 57.609 57.609 54.805 2.804 RESID 32 (F): CB 36.578 36.578 38.166 -1.588 RESID 32 (F): H 7.179 7.179 7.525 -0.346 RESID 33 (S): N 114.864 114.864 119.831 -4.967 RESID 33 (S): C 173.330 173.330 174.759 -1.429 RESID 33 (S): CA 56.575 56.575 56.317 0.258 RESID 33 (S): CB 62.710 62.710 62.961 -0.251 RESID 33 (S): H 7.105 7.105 7.459 -0.354 RESID 34 (P): C 178.587 178.587 178.387 0.200 RESID 34 (P): CA 65.758 65.758 65.407 0.351 RESID 34 (P): CB 30.853 30.853 31.848 -0.995 RESID 35 (E): N 116.240 116.240 115.751 0.489 RESID 35 (E): C 177.344 177.344 178.511 -1.167 RESID 35 (E): CA 58.325 58.325 58.996 -0.671 RESID 35 (E): CB 28.896 28.896 28.613 0.283 RESID 35 (E): H 8.506 8.506 8.759 -0.253 RESID 36 (V): N 117.206 117.206 119.742 -2.536 RESID 36 (V): C 176.812 176.812 177.973 -1.161 RESID 36 (V): CA 64.643 64.643 66.150 -1.507 RESID 36 (V): CB 30.708 30.708 31.237 -0.529 RESID 36 (V): H 8.179 8.179 8.015 0.164 RESID 37 (I): N 119.576 119.576 120.509 -0.933 RESID 37 (I): C 175.364 175.364 174.952 0.412 RESID 37 (I): CA 67.294 67.294 67.258 0.036 RESID 37 (I): CB 34.031 34.031 35.453 -1.423 RESID 37 (I): H 7.438 7.438 7.515 -0.077 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.036 -1.045 RESID 38 (P): CB 29.647 29.647 31.405 -1.758 RESID 39 (M): N 116.413 116.413 117.204 -0.791 RESID 39 (M): C 177.328 177.328 178.416 -1.088 RESID 39 (M): CA 57.774 57.774 57.828 -0.054 RESID 39 (M): CB 31.107 31.107 31.877 -0.769 RESID 39 (M): H 7.024 7.024 7.608 -0.584 RESID 40 (F): N 120.989 120.989 121.079 -0.090 RESID 40 (F): C 178.739 178.739 177.297 1.442 RESID 40 (F): CA 61.458 61.458 61.611 -0.153 RESID 40 (F): CB 37.571 37.571 38.794 -1.223 RESID 40 (F): H 8.736 8.736 8.871 -0.135 RESID 41 (S): N 114.834 114.834 114.595 0.239 RESID 41 (S): C 175.784 175.784 175.435 0.349 RESID 41 (S): CA 61.979 61.979 60.841 1.138 RESID 41 (S): H 8.329 8.329 7.998 0.331 RESID 42 (A): N 122.458 122.458 122.739 -0.281 RESID 42 (A): C 180.324 180.324 180.199 0.125 RESID 42 (A): CA 54.372 54.372 54.654 -0.281 RESID 42 (A): CB 17.418 17.418 18.873 -1.455 RESID 42 (A): H 7.710 7.710 7.433 0.278 RESID 44 (S): N 109.668 109.668 109.397 0.271 RESID 44 (S): C 174.789 174.789 174.237 0.552 RESID 44 (S): CA 57.032 57.032 57.082 -0.050 RESID 44 (S): CB 62.801 62.801 63.063 -0.262 RESID 44 (S): H 7.079 7.079 7.274 -0.195 RESID 45 (E): N 125.622 125.622 123.685 1.937 RESID 45 (E): C 178.227 178.227 177.665 0.562 RESID 45 (E): CA 57.752 57.752 57.551 0.201 RESID 45 (E): CB 28.288 28.288 29.529 -1.241 RESID 45 (E): H 7.015 7.015 7.189 -0.174 RESID 46 (G): N 115.828 115.828 112.313 3.515 RESID 46 (G): C 174.318 174.318 173.751 0.567 RESID 46 (G): CA 45.438 45.438 45.258 0.180 RESID 46 (G): H 9.212 9.212 8.575 0.637 RESID 47 (A): N 120.284 120.284 124.918 -4.634 RESID 47 (A): C 178.457 178.457 177.248 1.209 RESID 47 (A): CA 52.699 52.699 52.037 0.662 RESID 47 (A): CB 19.291 19.291 19.460 -0.169 RESID 47 (A): H 7.416 7.416 7.503 -0.087 RESID 48 (T): N 109.449 109.449 116.069 -6.620 RESID 48 (T): C 174.625 174.625 174.738 -0.113 RESID 48 (T): CA 59.499 59.499 60.193 -0.694 RESID 48 (T): CB 68.913 68.913 68.353 0.560 RESID 48 (T): H 8.718 8.718 8.083 0.635 RESID 49 (P): C 176.943 176.943 178.472 -1.529 RESID 49 (P): CA 66.751 66.751 66.325 0.426 RESID 49 (P): CB 29.736 29.736 31.666 -1.930 RESID 50 (Q): N 116.424 116.424 117.330 -0.906 RESID 50 (Q): C 178.919 178.919 177.972 0.947 RESID 50 (Q): CA 59.693 59.693 59.026 0.667 RESID 50 (Q): CB 28.084 28.084 27.993 0.091 RESID 50 (Q): H 8.342 8.342 8.357 -0.015 RESID 51 (D): N 120.826 120.826 120.801 0.025 RESID 51 (D): C 178.224 178.224 179.035 -0.811 RESID 51 (D): CA 57.228 57.228 57.341 -0.113 RESID 51 (D): CB 40.617 40.617 40.474 0.143 RESID 51 (D): H 7.919 7.919 7.724 0.195 RESID 52 (L): N 120.317 120.317 119.914 0.403 RESID 52 (L): C 178.982 178.982 178.985 -0.003 RESID 52 (L): CA 57.690 57.690 58.102 -0.413 RESID 52 (L): CB 39.442 39.442 41.737 -2.295 RESID 52 (L): H 8.039 8.039 8.311 -0.272 RESID 53 (N): N 118.163 118.163 117.435 0.728 RESID 53 (N): C 178.149 178.149 177.630 0.519 RESID 53 (N): CA 56.040 56.040 56.152 -0.112 RESID 53 (N): CB 36.716 36.716 38.469 -1.753 RESID 53 (N): H 8.595 8.595 8.379 0.216 RESID 54 (T): N 120.183 120.183 118.018 2.165 RESID 54 (T): C 177.093 177.093 176.850 0.243 RESID 54 (T): CA 66.747 66.747 66.849 -0.102 RESID 54 (T): CB 67.605 67.605 68.802 -1.197 RESID 54 (T): H 8.362 8.362 8.002 0.360 RESID 55 (M): N 120.374 120.374 120.279 0.095 RESID 55 (M): C 179.477 179.477 179.386 0.091 RESID 55 (M): CA 59.922 59.922 59.547 0.375 RESID 55 (M): CB 32.091 32.091 32.538 -0.447 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.986 0.048 RESID 56 (L): C 178.977 178.977 179.086 -0.109 RESID 56 (L): CA 57.690 57.690 58.163 -0.473 RESID 56 (L): CB 40.223 40.223 41.406 -1.183 RESID 56 (L): H 8.525 8.525 8.054 0.471 RESID 57 (N): N 116.447 116.447 117.467 -1.020 RESID 57 (N): C 177.102 177.102 177.341 -0.239 RESID 57 (N): CA 54.773 54.773 56.328 -1.555 RESID 57 (N): CB 37.490 37.490 38.659 -1.169 RESID 57 (N): H 8.375 8.375 8.558 -0.183 RESID 58 (T): N 111.724 111.724 114.999 -3.275 RESID 58 (T): C 174.958 174.958 175.929 -0.971 RESID 58 (T): CA 63.653 63.653 65.278 -1.625 RESID 58 (T): CB 68.986 68.986 69.143 -0.157 RESID 58 (T): H 7.483 7.483 7.829 -0.346 RESID 59 (V): N 120.153 120.153 115.095 5.058 RESID 59 (V): C 175.994 175.994 176.992 -0.998 RESID 59 (V): CA 62.564 62.564 60.514 2.050 RESID 59 (V): CB 30.523 30.523 31.801 -1.278 RESID 59 (V): H 7.307 7.307 7.511 -0.204 RESID 60 (G): N 113.309 113.309 110.665 2.644 RESID 60 (G): C 174.472 174.472 175.317 -0.845 RESID 60 (G): CA 44.892 44.892 47.258 -2.365 RESID 60 (G): H 8.197 8.197 7.561 0.636 RESID 61 (G): N 108.981 108.981 108.493 0.488 RESID 61 (G): C 173.931 173.931 175.415 -1.484 RESID 61 (G): CA 44.938 44.938 46.027 -1.089 RESID 61 (G): H 8.205 8.205 8.395 -0.190 RESID 62 (H): N 119.423 119.423 121.881 -2.458 RESID 62 (H): CA 55.375 55.375 56.570 -1.195 RESID 62 (H): CB 28.338 28.338 27.678 0.659 RESID 62 (H): H 8.249 8.249 7.855 0.394 RESID 63 (Q): N 120.112 120.112 124.995 -4.883 RESID 63 (Q): C 178.619 178.619 177.574 1.045 RESID 63 (Q): CA 60.016 60.016 59.694 0.322 RESID 63 (Q): CB 27.470 27.470 28.964 -1.494 RESID 63 (Q): H 8.312 8.312 7.966 0.346 RESID 64 (A): N 122.070 122.070 122.439 -0.369 RESID 64 (A): C 180.645 180.645 179.347 1.298 RESID 64 (A): CA 54.363 54.363 54.934 -0.571 RESID 64 (A): CB 16.830 16.830 18.081 -1.252 RESID 64 (A): H 8.646 8.646 8.542 0.104 RESID 65 (A): N 122.101 122.101 121.295 0.806 RESID 65 (A): C 179.165 179.165 179.258 -0.093 RESID 65 (A): CA 54.323 54.323 54.697 -0.374 RESID 65 (A): CB 17.403 17.403 18.112 -0.709 RESID 65 (A): H 7.938 7.938 8.114 -0.176 RESID 66 (M): N 115.922 115.922 118.943 -3.021 RESID 66 (M): C 179.437 179.437 178.050 1.387 RESID 66 (M): CA 56.210 56.210 58.993 -2.783 RESID 66 (M): CB 29.680 29.680 32.573 -2.893 RESID 66 (M): H 8.328 8.328 8.482 -0.154 RESID 67 (Q): N 120.598 120.598 119.335 1.263 RESID 67 (Q): C 178.374 178.374 178.205 0.169 RESID 67 (Q): CA 58.420 58.420 59.199 -0.779 RESID 67 (Q): CB 26.882 26.882 28.828 -1.946 RESID 67 (Q): H 8.174 8.174 8.246 -0.072 RESID 68 (M): N 119.693 119.693 118.690 1.003 RESID 68 (M): C 179.669 179.669 178.911 0.758 RESID 68 (M): CA 58.406 58.406 57.753 0.653 RESID 68 (M): CB 31.717 31.717 31.886 -0.169 RESID 68 (M): H 7.557 7.557 7.734 -0.177 RESID 69 (L): N 123.248 123.248 120.022 3.226 RESID 69 (L): C 178.454 178.454 178.918 -0.464 RESID 69 (L): CA 58.521 58.521 58.000 0.521 RESID 69 (L): CB 40.712 40.712 41.133 -0.421 RESID 69 (L): H 8.287 8.287 8.458 -0.171 RESID 70 (K): N 119.528 119.528 120.198 -0.670 RESID 70 (K): C 178.891 178.891 178.740 0.151 RESID 70 (K): CA 59.369 59.369 60.220 -0.851 RESID 70 (K): CB 30.800 30.800 32.258 -1.458 RESID 70 (K): H 8.306 8.306 8.346 -0.040 RESID 71 (E): N 119.059 119.059 117.756 1.303 RESID 71 (E): C 179.464 179.464 179.347 0.117 RESID 71 (E): CA 59.103 59.103 59.174 -0.071 RESID 71 (E): CB 28.395 28.395 29.207 -0.812 RESID 71 (E): H 8.163 8.163 7.930 0.233 RESID 72 (T): N 117.976 117.976 117.619 0.357 RESID 72 (T): C 175.916 175.916 176.442 -0.526 RESID 72 (T): CA 66.907 66.907 67.300 -0.393 RESID 72 (T): CB 68.163 68.163 68.735 -0.572 RESID 72 (T): H 7.794 7.794 7.719 0.075 RESID 73 (I): N 122.293 122.293 121.346 0.947 RESID 73 (I): C 176.844 176.844 177.584 -0.740 RESID 73 (I): CA 65.347 65.347 66.041 -0.694 RESID 73 (I): CB 37.020 37.020 37.891 -0.871 RESID 73 (I): H 8.260 8.260 8.506 -0.246 RESID 74 (N): N 116.956 116.956 117.638 -0.682 RESID 74 (N): C 178.642 178.642 177.446 1.196 RESID 74 (N): CA 55.588 55.588 56.539 -0.951 RESID 74 (N): CB 37.023 37.023 38.345 -1.322 RESID 74 (N): H 8.165 8.165 8.524 -0.359 RESID 75 (E): N 122.128 122.128 120.013 2.115 RESID 75 (E): C 179.549 179.549 178.771 0.778 RESID 75 (E): CA 58.896 58.896 59.517 -0.621 RESID 75 (E): CB 28.408 28.408 29.464 -1.056 RESID 75 (E): H 7.915 7.915 7.853 0.062 RESID 76 (E): N 120.857 120.857 118.712 2.145 RESID 76 (E): C 179.419 179.419 178.456 0.963 RESID 76 (E): CA 57.647 57.647 58.320 -0.673 RESID 76 (E): CB 26.078 26.078 28.377 -2.299 RESID 76 (E): H 8.090 8.090 8.097 -0.007 RESID 77 (A): N 124.318 124.318 121.290 3.028 RESID 77 (A): C 178.886 178.886 179.580 -0.694 RESID 77 (A): CA 54.437 54.437 54.872 -0.435 RESID 77 (A): CB 16.640 16.640 17.983 -1.343 RESID 77 (A): H 8.246 8.246 7.939 0.307 RESID 78 (A): N 119.667 119.667 120.172 -0.505 RESID 78 (A): C 181.374 181.374 180.241 1.133 RESID 78 (A): CA 54.261 54.261 54.664 -0.403 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.478 1.994 RESID 79 (E): C 178.435 178.435 178.313 0.122 RESID 79 (E): CA 58.099 58.099 58.943 -0.844 RESID 79 (E): CB 28.086 28.086 29.337 -1.251 RESID 79 (E): H 7.696 7.696 7.730 -0.034 RESID 80 (W): N 121.572 121.572 122.954 -1.382 RESID 80 (W): C 179.617 179.617 177.906 1.711 RESID 80 (W): CA 61.361 61.361 60.761 0.600 RESID 80 (W): CB 28.839 28.839 29.631 -0.792 RESID 80 (W): H 8.413 8.413 8.851 -0.438 RESID 81 (D): N 120.002 120.002 118.926 1.076 RESID 81 (D): C 178.558 178.558 178.364 0.194 RESID 81 (D): CA 57.136 57.136 56.880 0.256 RESID 81 (D): CB 38.951 38.951 40.376 -1.425 RESID 81 (D): H 8.161 8.161 8.172 -0.011 RESID 82 (R): N 121.010 121.010 118.670 2.340 RESID 82 (R): C 178.218 178.218 178.666 -0.448 RESID 82 (R): CA 58.773 58.773 58.251 0.522 RESID 82 (R): CB 29.605 29.605 30.030 -0.425 RESID 82 (R): H 7.766 7.766 7.390 0.376 RESID 83 (L): N 117.107 117.107 117.649 -0.542 RESID 83 (L): C 176.303 176.303 176.753 -0.450 RESID 83 (L): CA 54.728 54.728 56.470 -1.742 RESID 83 (L): CB 41.570 41.570 42.364 -0.794 RESID 83 (L): H 7.525 7.525 7.692 -0.167 RESID 84 (H): N 117.358 117.358 115.659 1.699 RESID 84 (H): CA 52.667 52.667 52.710 -0.043 RESID 84 (H): CB 26.492 26.492 28.705 -2.213 RESID 84 (H): H 7.603 7.603 7.694 -0.091 RESID 85 (P): C 177.121 177.121 176.719 0.402 RESID 85 (P): CA 62.693 62.693 62.463 0.230 RESID 85 (P): CB 30.970 30.970 32.234 -1.264 RESID 86 (V): N 121.059 121.059 120.029 1.030 RESID 86 (V): C 176.303 176.303 175.381 0.922 RESID 86 (V): CA 61.702 61.702 62.632 -0.930 RESID 86 (V): CB 31.957 31.957 32.216 -0.259 RESID 86 (V): H 8.126 8.126 8.253 -0.127 RESID 87 (H): N 125.415 125.415 125.574 -0.159 RESID 87 (H): CA 55.425 55.425 55.542 -0.117 RESID 87 (H): CB 29.192 29.192 30.882 -1.690 RESID 87 (H): H 8.746 8.746 8.464 0.282 RESID 88 (A): N 127.648 127.648 128.219 -0.571 RESID 88 (A): C 177.480 177.480 177.893 -0.413 RESID 88 (A): CA 51.855 51.855 52.541 -0.686 RESID 88 (A): CB 18.400 18.400 19.466 -1.066 RESID 88 (A): H 8.377 8.377 8.467 -0.090 RESID 89 (G): N 109.302 109.302 108.959 0.343 RESID 89 (G): C 171.236 171.236 172.931 -1.695 RESID 89 (G): CA 43.948 43.948 44.065 -0.117 RESID 89 (G): H 7.929 7.929 8.196 -0.267 RESID 90 (P): C 176.953 176.953 176.189 0.764 RESID 90 (P): CA 62.511 62.511 62.588 -0.077 RESID 90 (P): CB 31.228 31.228 32.481 -1.253 RESID 91 (I): N 122.181 122.181 122.079 0.102 RESID 91 (I): C 175.776 175.776 176.114 -0.338 RESID 91 (I): CA 59.711 59.711 59.751 -0.040 RESID 91 (I): CB 37.679 37.679 37.879 -0.200 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.587 0.159 RESID 92 (A): C 175.049 175.049 176.946 -1.897 RESID 92 (A): CA 50.054 50.054 50.916 -0.862 RESID 92 (A): CB 17.059 17.059 18.505 -1.446 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.178 0.987 RESID 93 (P): CA 63.580 63.580 64.462 -0.882 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.683 8.592 RESID 94 (G): C 174.269 174.269 174.068 0.201 RESID 94 (G): CA 44.895 44.895 44.956 -0.061 RESID 94 (G): H 8.610 8.610 8.125 0.485 RESID 95 (Q): N 120.052 120.052 118.520 1.532 RESID 95 (Q): C 175.195 175.195 175.105 0.090 RESID 95 (Q): CA 54.175 54.175 54.312 -0.137 RESID 95 (Q): CB 28.925 28.925 31.398 -2.473 RESID 95 (Q): H 7.785 7.785 7.885 -0.100 RESID 96 (M): N 121.572 121.572 120.246 1.326 RESID 96 (M): C 176.072 176.072 175.456 0.616 RESID 96 (M): CA 54.297 54.297 54.252 0.045 RESID 96 (M): CB 33.491 33.491 35.139 -1.648 RESID 96 (M): H 8.414 8.414 8.399 0.015 RESID 97 (R): N 123.907 123.907 126.856 -2.949 RESID 97 (R): C 174.875 174.875 175.860 -0.985 RESID 97 (R): CA 54.851 54.851 56.566 -1.715 RESID 97 (R): CB 29.102 29.102 31.461 -2.359 RESID 97 (R): H 8.664 8.664 8.584 0.080 RESID 98 (E): N 123.482 123.482 125.029 -1.547 RESID 98 (E): C 174.698 174.698 175.191 -0.493 RESID 98 (E): CA 53.830 53.830 54.872 -1.042 RESID 98 (E): CB 28.870 28.870 29.774 -0.904 RESID 98 (E): H 8.642 8.642 8.737 -0.095 RESID 99 (P): C 177.311 177.311 176.540 0.771 RESID 99 (P): CA 62.255 62.255 62.059 0.196 RESID 100 (R): N 122.208 122.208 120.599 1.609 RESID 100 (R): C 178.541 178.541 178.533 0.008 RESID 100 (R): CA 52.801 52.801 55.173 -2.372 RESID 100 (R): CB 29.642 29.642 31.777 -2.135 RESID 100 (R): H 9.697 9.697 8.654 1.043 RESID 101 (G): N 117.170 117.170 109.275 7.895 RESID 101 (G): C 176.082 176.082 176.090 -0.008 RESID 101 (G): CA 48.020 48.020 47.373 0.647 RESID 101 (G): H 11.573 11.573 9.249 2.324 RESID 102 (S): N 115.094 115.094 115.552 -0.458 RESID 102 (S): C 176.937 176.937 175.815 1.122 RESID 102 (S): CA 60.434 60.434 61.141 -0.707 RESID 102 (S): CB 61.273 61.273 62.277 -1.004 RESID 102 (S): H 9.196 9.196 8.424 0.772 RESID 103 (D): N 123.328 123.328 123.786 -0.458 RESID 103 (D): C 179.792 179.792 178.066 1.726 RESID 103 (D): CA 56.436 56.436 57.040 -0.604 RESID 103 (D): CB 40.620 40.620 40.382 0.238 RESID 103 (D): H 7.310 7.310 7.353 -0.043 RESID 104 (I): N 126.102 126.102 119.024 7.078 RESID 104 (I): C 172.720 172.720 176.514 -3.794 RESID 104 (I): CA 65.307 65.307 64.000 1.307 RESID 104 (I): CB 35.733 35.733 37.438 -1.705 RESID 104 (I): H 7.372 7.372 7.445 -0.073 RESID 105 (A): N 112.554 112.554 118.254 -5.700 RESID 105 (A): C 177.247 177.247 177.569 -0.322 RESID 105 (A): CA 50.100 50.100 51.634 -1.534 RESID 105 (A): CB 17.583 17.583 19.128 -1.546 RESID 105 (A): H 6.904 6.904 7.549 -0.645 RESID 106 (G): N 102.538 102.538 106.864 -4.326 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.262 -0.364 RESID 107 (T): N 113.544 113.544 114.896 -1.352 RESID 107 (T): C 177.016 177.016 175.789 1.227 RESID 107 (T): CA 63.516 63.516 64.990 -1.474 RESID 107 (T): CB 68.163 68.163 68.909 -0.746 RESID 107 (T): H 8.163 8.163 7.928 0.235 RESID 108 (T): N 106.573 106.573 111.987 -5.414 RESID 108 (T): C 173.268 173.268 173.977 -0.709 RESID 108 (T): CA 60.605 60.605 61.749 -1.144 RESID 108 (T): CB 68.841 68.841 69.751 -0.910 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 116.147 -3.611 RESID 109 (S): C 174.094 174.094 173.185 0.909 RESID 109 (S): CA 53.701 53.701 57.290 -3.589 RESID 109 (S): CB 65.895 65.895 64.686 1.209 RESID 109 (S): H 7.060 7.060 7.918 -0.858 RESID 110 (T): N 113.004 113.004 116.834 -3.830 RESID 110 (T): C 175.876 175.876 175.446 0.430 RESID 110 (T): CA 59.162 59.162 61.642 -2.480 RESID 110 (T): CB 70.769 70.769 70.219 0.550 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.696 -2.729 RESID 111 (L): C 178.174 178.174 178.176 -0.002 RESID 111 (L): CA 56.860 56.860 58.217 -1.357 RESID 111 (L): CB 39.984 39.984 41.517 -1.533 RESID 111 (L): H 8.741 8.741 8.599 0.142 RESID 112 (Q): N 116.024 116.024 117.832 -1.808 RESID 112 (Q): C 179.694 179.694 177.919 1.775 RESID 112 (Q): CA 59.104 59.104 59.681 -0.577 RESID 112 (Q): CB 26.831 26.831 27.741 -0.910 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.647 2.494 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.344 -0.986 RESID 113 (E): CB 28.283 28.283 28.676 -0.393 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.597 -1.399 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.374 0.209 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.199 -0.266 RESID 115 (I): N 118.448 118.448 120.038 -1.590 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.155 65.155 64.961 0.194 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.986 3.316 RESID 116 (G): C 176.050 176.050 176.783 -0.733 RESID 116 (G): CA 46.771 46.771 46.912 -0.141 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.469 -1.593 RESID 117 (W): C 178.942 178.942 178.247 0.695 RESID 117 (W): CA 61.621 61.621 59.702 1.919 RESID 117 (W): CB 26.857 26.857 29.309 -2.452 RESID 117 (W): H 8.199 8.199 8.046 0.153 RESID 118 (M): N 116.528 116.528 117.686 -1.158 RESID 118 (M): C 177.384 177.384 177.264 0.120 RESID 118 (M): CA 59.275 59.275 58.845 0.430 RESID 118 (M): CB 33.959 33.959 33.047 0.912 RESID 118 (M): H 8.442 8.442 8.354 0.088 RESID 119 (T): N 105.036 105.036 109.339 -4.303 RESID 119 (T): C 173.698 173.698 174.466 -0.768 RESID 119 (T): CA 60.667 60.667 61.480 -0.812 RESID 119 (T): CB 69.513 69.513 69.640 -0.127 RESID 119 (T): H 7.840 7.840 7.845 -0.005 RESID 120 (H): N 123.828 123.828 123.712 0.116 RESID 120 (H): CA 56.865 56.865 57.212 -0.347 RESID 120 (H): CB 28.064 28.064 31.157 -3.093 RESID 120 (H): H 7.160 7.160 7.748 -0.588 RESID 121 (N): N 119.862 119.862 120.673 -0.811 RESID 121 (N): C 172.676 172.676 174.036 -1.360 RESID 121 (N): CA 48.832 48.832 51.359 -2.527 RESID 121 (N): CB 39.097 39.097 38.450 0.647 RESID 121 (N): H 7.310 7.310 8.149 -0.839 RESID 123 (P): C 177.534 177.534 176.228 1.306 RESID 123 (P): CA 63.741 63.741 63.184 0.557 RESID 123 (P): CB 31.775 31.775 32.212 -0.437 RESID 124 (I): N 122.925 122.925 122.362 0.563 RESID 124 (I): C 176.283 176.283 174.701 1.582 RESID 124 (I): CA 58.730 58.730 58.018 0.712 RESID 124 (I): CB 37.233 37.233 38.373 -1.140 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.961 -0.093 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 30.039 -2.257 RESID 126 (V): N 116.272 116.272 119.088 -2.816 RESID 126 (V): C 176.584 176.584 177.221 -0.637 RESID 126 (V): CA 65.369 65.369 65.557 -0.188 RESID 126 (V): CB 29.835 29.835 30.656 -0.821 RESID 126 (V): H 8.968 8.968 8.043 0.925 RESID 127 (G): N 106.453 106.453 108.280 -1.827 RESID 127 (G): C 174.703 174.703 175.630 -0.927 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.052 -0.393 RESID 128 (E): C 179.564 179.564 178.790 0.774 RESID 128 (E): CA 57.803 57.803 58.969 -1.166 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.079 1.440 RESID 129 (I): C 176.160 176.160 177.317 -1.157 RESID 129 (I): CA 64.796 64.796 64.957 -0.161 RESID 129 (I): CB 37.048 37.048 37.585 -0.537 RESID 129 (I): H 7.994 7.994 7.938 0.056 RESID 130 (Y): N 117.160 117.160 119.468 -2.308 RESID 130 (Y): C 178.253 178.253 177.085 1.168 RESID 130 (Y): CA 55.169 55.169 59.833 -4.664 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.636 -0.475 RESID 131 (K): N 116.788 116.788 119.501 -2.713 RESID 131 (K): C 177.725 177.725 178.559 -0.834 RESID 131 (K): CA 59.987 59.987 59.765 0.222 RESID 131 (K): CB 31.065 31.065 32.156 -1.091 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.636 -1.610 RESID 132 (R): C 179.174 179.174 178.736 0.438 RESID 132 (R): CA 59.443 59.443 59.559 -0.116 RESID 132 (R): CB 28.352 28.352 30.013 -1.661 RESID 132 (R): H 7.443 7.443 7.768 -0.325 RESID 133 (W): N 122.221 122.221 118.560 3.661 RESID 133 (W): C 178.412 178.412 178.941 -0.529 RESID 133 (W): CA 57.964 57.964 58.839 -0.875 RESID 133 (W): CB 28.473 28.473 28.593 -0.120 RESID 133 (W): H 7.838 7.838 7.540 0.298 RESID 134 (I): N 119.651 119.651 119.998 -0.347 RESID 134 (I): C 178.206 178.206 178.251 -0.045 RESID 134 (I): CA 64.967 64.967 65.771 -0.804 RESID 134 (I): CB 36.899 36.899 37.449 -0.550 RESID 134 (I): H 8.356 8.356 7.903 0.453 RESID 135 (I): N 121.563 121.563 120.002 1.561 RESID 135 (I): C 178.458 178.458 178.069 0.389 RESID 135 (I): CA 65.746 65.746 65.355 0.391 RESID 135 (I): CB 36.587 36.587 37.677 -1.090 RESID 135 (I): H 8.721 8.721 8.115 0.606 RESID 136 (L): N 122.910 122.910 120.901 2.009 RESID 136 (L): C 180.667 180.667 178.821 1.846 RESID 136 (L): CA 58.362 58.362 58.028 0.334 RESID 136 (L): CB 40.278 40.278 41.365 -1.087 RESID 136 (L): H 8.195 8.195 8.205 -0.010 RESID 137 (G): N 108.300 108.300 106.743 1.557 RESID 137 (G): C 175.559 175.559 176.096 -0.537 RESID 137 (G): CA 47.114 47.114 47.130 -0.016 RESID 137 (G): H 8.104 8.104 7.978 0.126 RESID 138 (L): N 123.101 123.101 122.513 0.588 RESID 138 (L): C 178.850 178.850 178.604 0.246 RESID 138 (L): CA 57.568 57.568 57.710 -0.142 RESID 138 (L): CB 40.986 40.986 41.556 -0.570 RESID 138 (L): H 9.333 9.333 8.300 1.033 RESID 139 (N): N 117.852 117.852 117.620 0.232 RESID 139 (N): C 177.742 177.742 177.333 0.409 RESID 139 (N): CA 56.533 56.533 56.489 0.044 RESID 139 (N): CB 38.540 38.540 38.332 0.208 RESID 139 (N): H 8.600 8.600 8.290 0.310 RESID 140 (K): N 119.693 119.693 120.530 -0.837 RESID 140 (K): C 178.941 178.941 179.004 -0.063 RESID 140 (K): CA 59.532 59.532 58.428 1.104 RESID 140 (K): CB 31.590 31.590 31.957 -0.367 RESID 140 (K): H 7.498 7.498 7.531 -0.033 RESID 141 (I): N 120.496 120.496 120.401 0.095 RESID 141 (I): C 178.242 178.242 177.326 0.916 RESID 141 (I): CA 64.715 64.715 65.385 -0.670 RESID 141 (I): CB 37.361 37.361 37.852 -0.491 RESID 141 (I): H 7.830 7.830 7.764 0.066 RESID 142 (V): N 118.907 118.907 120.905 -1.998 RESID 142 (V): C 178.837 178.837 177.882 0.955 RESID 142 (V): CA 65.073 65.073 65.932 -0.859 RESID 142 (V): CB 30.815 30.815 31.988 -1.173 RESID 142 (V): H 8.405 8.405 8.123 0.282 RESID 143 (R): N 118.053 118.053 118.763 -0.710 RESID 143 (R): C 177.905 177.905 178.224 -0.319 RESID 143 (R): CA 57.985 57.985 58.865 -0.880 RESID 143 (R): CB 29.022 29.022 30.446 -1.424 RESID 143 (R): H 7.497 7.497 8.100 -0.603 RESID 144 (M): N 117.938 117.938 119.043 -1.105 RESID 144 (M): C 177.038 177.038 176.990 0.048 RESID 144 (M): CA 57.002 57.002 58.472 -1.470 RESID 144 (M): CB 31.937 31.937 33.878 -1.941 RESID 144 (M): H 7.794 7.794 7.696 0.098 RESID 145 (Y): N 117.996 117.996 118.947 -0.951 RESID 145 (Y): C 175.823 175.823 175.036 0.787 RESID 145 (Y): CA 58.392 58.392 58.675 -0.284 RESID 145 (Y): CB 38.055 38.055 34.839 3.216 RESID 145 (Y): H 7.957 7.957 8.110 -0.153 RESID 146 (S): N 117.703 117.703 116.915 0.788 RESID 146 (S): CA 55.843 55.843 58.385 -2.542 RESID 146 (S): CB 62.819 62.819 63.831 -1.012 RESID 146 (S): H 7.816 7.816 8.456 -0.640 RESID 147 (P): C 177.307 177.307 175.509 1.798 RESID 147 (P): CA 62.982 62.982 64.178 -1.196 RESID 147 (P): CB 31.105 31.105 32.130 -1.025 RESID 148 (T): N 114.189 114.189 114.269 -0.080 RESID 148 (T): C 174.384 174.384 172.929 1.455 RESID 148 (T): CA 61.754 61.754 60.853 0.901 RESID 148 (T): CB 69.126 69.126 69.715 -0.589 RESID 148 (T): H 8.243 8.243 7.912 0.331 RESID 149 (S): N 118.039 118.039 116.986 1.053 RESID 149 (S): C 176.049 176.049 173.107 2.942 RESID 149 (S): CA 57.084 57.084 57.821 -0.737 RESID 149 (S): CB 63.773 63.773 64.121 -0.348 RESID 149 (S): H 8.209 8.209 8.479 -0.270 RESID 150 (I): N 123.218 123.218 125.480 -2.262 RESID 150 (I): C 175.838 175.838 175.027 0.811 RESID 150 (I): CA 61.409 61.409 61.758 -0.349 RESID 150 (I): CB 37.304 37.304 37.795 -0.491 RESID 150 (I): H 8.462 8.462 8.566 -0.104 RESID 151 (L): N 120.025 120.025 123.426 -3.401 RESID 151 (L): C 177.716 177.716 177.142 0.574 RESID 151 (L): CA 56.064 56.064 57.542 -1.478 RESID 151 (L): CB 40.557 40.557 42.114 -1.557 RESID 151 (L): H 7.571 7.571 8.352 -0.781 RESID 152 (D): N 116.908 116.908 115.508 1.400 RESID 152 (D): C 175.895 175.895 176.273 -0.378 RESID 152 (D): CA 53.746 53.746 53.053 0.693 RESID 152 (D): CB 41.286 41.286 40.308 0.978 RESID 152 (D): H 7.630 7.630 8.381 -0.751 RESID 153 (I): N 122.319 122.319 123.927 -1.608 RESID 153 (I): C 173.853 173.853 174.809 -0.956 RESID 153 (I): CA 59.638 59.638 60.852 -1.214 RESID 153 (I): CB 34.747 34.747 35.786 -1.040 RESID 153 (I): H 7.403 7.403 7.541 -0.138 RESID 154 (R): N 124.387 124.387 126.243 -1.856 RESID 154 (R): C 175.827 175.827 175.103 0.724 RESID 154 (R): CA 53.765 53.765 53.977 -0.212 RESID 154 (R): CB 31.680 31.680 32.753 -1.073 RESID 154 (R): H 8.139 8.139 7.888 0.251 RESID 155 (Q): N 127.249 127.249 125.609 1.640 RESID 155 (Q): C 177.138 177.138 176.289 0.849 RESID 155 (Q): CA 55.402 55.402 56.218 -0.816 RESID 155 (Q): CB 26.369 26.369 29.041 -2.672 RESID 155 (Q): H 7.672 7.672 7.685 -0.013 RESID 156 (G): N 116.938 116.938 113.554 3.384 RESID 156 (G): C 173.487 173.487 174.866 -1.379 RESID 156 (G): CA 44.636 44.636 43.387 1.249 RESID 156 (G): H 9.758 9.758 8.986 0.772 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.688 0.542 RESID 157 (P): CB 29.734 29.734 32.163 -2.429 RESID 158 (K): N 115.461 115.461 117.080 -1.619 RESID 158 (K): C 175.647 175.647 175.818 -0.171 RESID 158 (K): CA 53.583 53.583 55.264 -1.681 RESID 158 (K): CB 31.253 31.253 33.160 -1.907 RESID 158 (K): H 8.450 8.450 8.007 0.443 RESID 159 (E): N 126.095 126.095 121.554 4.541 RESID 159 (E): C 174.613 174.613 174.844 -0.231 RESID 159 (E): CA 53.043 53.043 53.687 -0.644 RESID 159 (E): CB 30.960 30.960 30.340 0.620 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.967 0.598 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 124.884 3.403 RESID 161 (F): C 176.802 176.802 176.925 -0.123 RESID 161 (F): CA 62.535 62.535 62.387 0.148 RESID 161 (F): CB 38.448 38.448 39.755 -1.307 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.443 -1.431 RESID 162 (R): C 177.306 177.306 177.811 -0.505 RESID 162 (R): CA 59.309 59.309 59.084 0.225 RESID 162 (R): CB 28.973 28.973 29.001 -0.028 RESID 162 (R): H 8.971 8.971 8.284 0.687 RESID 163 (D): N 119.311 119.311 120.301 -0.990 RESID 163 (D): C 178.200 178.200 177.691 0.509 RESID 163 (D): CA 56.674 56.674 56.527 0.147 RESID 163 (D): CB 39.404 39.404 40.735 -1.331 RESID 163 (D): H 6.904 6.904 7.736 -0.832 RESID 164 (Y): N 124.751 124.751 121.783 2.968 RESID 164 (Y): C 175.827 175.827 177.607 -1.780 RESID 164 (Y): CA 59.022 59.022 60.877 -1.855 RESID 164 (Y): CB 37.334 37.334 38.219 -0.885 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.893 1.558 RESID 165 (V): C 177.809 177.809 177.697 0.112 RESID 165 (V): CA 65.890 65.890 66.798 -0.908 RESID 165 (V): CB 30.516 30.516 31.088 -0.572 RESID 165 (V): H 8.199 8.199 7.973 0.226 RESID 166 (D): N 117.911 117.911 119.438 -1.527 RESID 166 (D): C 178.810 178.810 178.588 0.222 RESID 166 (D): CA 57.211 57.211 57.389 -0.178 RESID 166 (D): CB 40.419 40.419 40.592 -0.173 RESID 166 (D): H 7.436 7.436 7.763 -0.327 RESID 167 (R): N 119.417 119.417 119.478 -0.061 RESID 167 (R): C 178.956 178.956 178.862 0.094 RESID 167 (R): CA 59.500 59.500 58.980 0.520 RESID 167 (R): CB 29.748 29.748 29.865 -0.117 RESID 167 (R): H 7.846 7.846 7.910 -0.064 RESID 168 (F): N 124.802 124.802 121.666 3.136 RESID 168 (F): C 177.173 177.173 177.015 0.158 RESID 168 (F): CA 61.738 61.738 61.917 -0.179 RESID 168 (F): CB 38.397 38.397 38.776 -0.380 RESID 168 (F): H 8.937 8.937 8.580 0.357 RESID 169 (Y): N 116.773 116.773 119.520 -2.747 RESID 169 (Y): C 178.933 178.933 177.339 1.594 RESID 169 (Y): CA 62.795 62.795 61.816 0.979 RESID 169 (Y): CB 36.463 36.463 38.599 -2.135 RESID 169 (Y): H 8.588 8.588 8.721 -0.133 RESID 170 (K): N 121.137 121.137 119.617 1.520 RESID 170 (K): C 179.460 179.460 178.975 0.485 RESID 170 (K): CA 59.469 59.469 59.871 -0.402 RESID 170 (K): CB 31.416 31.416 32.320 -0.904 RESID 170 (K): H 8.188 8.188 8.350 -0.162 RESID 171 (T): N 117.164 117.164 116.311 0.853 RESID 171 (T): C 175.757 175.757 176.546 -0.789 RESID 171 (T): CA 65.985 65.985 66.169 -0.184 RESID 171 (T): CB 67.866 67.866 68.647 -0.781 RESID 171 (T): H 7.593 7.593 7.862 -0.269 RESID 172 (L): N 122.652 122.652 122.556 0.096 RESID 172 (L): C 178.272 178.272 178.086 0.186 RESID 172 (L): CA 57.093 57.093 57.474 -0.381 RESID 172 (L): CB 41.061 41.061 41.405 -0.344 RESID 172 (L): H 7.822 7.822 8.070 -0.248 RESID 173 (R): N 116.836 116.836 117.820 -0.984 RESID 173 (R): C 177.861 177.861 177.678 0.183 RESID 173 (R): CA 57.454 57.454 58.046 -0.592 RESID 173 (R): CB 28.836 28.836 29.575 -0.739 RESID 173 (R): H 7.868 7.868 7.916 -0.048 RESID 174 (A): N 122.072 122.072 118.847 3.225 RESID 174 (A): C 178.754 178.754 177.286 1.468 RESID 174 (A): CA 53.140 53.140 52.282 0.857 RESID 174 (A): CB 17.696 17.696 19.124 -1.428 RESID 174 (A): H 7.502 7.502 7.237 0.265 RESID 175 (E): N 118.608 118.608 119.429 -0.821 RESID 175 (E): CA 56.862 56.862 55.519 1.343 RESID 175 (E): CB 29.061 29.061 30.560 -1.499 RESID 175 (E): H 7.891 7.891 7.351 0.540 RESID 176 (Q): C 176.010 176.010 174.592 1.418 RESID 176 (Q): CA 55.871 55.871 54.597 1.274 RESID 176 (Q): CB 27.612 27.612 27.032 0.580 RESID 177 (A): N 123.211 123.211 125.169 -1.958 RESID 177 (A): C 177.935 177.935 176.121 1.814 RESID 177 (A): CA 52.492 52.492 50.802 1.690 RESID 177 (A): CB 18.267 18.267 21.595 -3.328 RESID 177 (A): H 7.910 7.910 7.743 0.167 RESID 178 (S): N 114.405 114.405 115.215 -0.810 RESID 178 (S): C 174.829 174.829 175.973 -1.144 RESID 178 (S): CA 57.818 57.818 58.093 -0.275 RESID 178 (S): CB 63.324 63.324 64.630 -1.306 RESID 178 (S): H 8.050 8.050 8.689 -0.639 RESID 179 (Q): N 121.601 121.601 123.807 -2.206 RESID 179 (Q): CA 56.477 56.477 59.563 -3.086 RESID 179 (Q): CB 28.612 28.612 28.504 0.108 RESID 179 (Q): H 8.387 8.387 8.652 -0.265 RESID 182 (K): C 177.038 177.038 178.791 -1.753 RESID 183 (N): N 119.440 119.440 118.888 0.552 RESID 183 (N): C 175.535 175.535 177.087 -1.552 RESID 183 (N): CA 53.510 53.510 56.043 -2.533 RESID 183 (N): CB 38.063 38.063 38.259 -0.196 RESID 183 (N): H 8.361 8.361 8.254 0.107 RESID 184 (A): N 123.874 123.874 122.126 1.748 RESID 184 (A): C 178.395 178.395 179.466 -1.071 RESID 184 (A): CA 53.252 53.252 55.102 -1.850 RESID 184 (A): CB 18.013 18.013 18.323 -0.310 RESID 184 (A): H 8.113 8.113 7.617 0.496 RESID 185 (A): N 122.374 122.374 121.254 1.120 RESID 185 (A): C 179.011 179.011 179.390 -0.379 RESID 185 (A): CA 52.991 52.991 55.590 -2.599 RESID 185 (A): CB 17.509 17.509 18.451 -0.942 RESID 185 (A): H 8.228 8.228 7.852 0.376 RESID 186 (T): N 114.868 114.868 111.384 3.484 RESID 186 (T): C 175.524 175.524 176.586 -1.062 RESID 186 (T): CA 64.805 64.805 65.897 -1.092 RESID 186 (T): CB 68.599 68.599 68.809 -0.210 RESID 186 (T): H 8.065 8.065 8.010 0.055 RESID 187 (E): N 120.429 120.429 121.081 -0.652 RESID 187 (E): C 177.966 177.966 177.777 0.189 RESID 187 (E): CA 59.121 59.121 58.621 0.500 RESID 187 (E): CB 28.388 28.388 30.295 -1.907 RESID 187 (E): H 8.501 8.501 8.156 0.345 RESID 188 (T): N 113.138 113.138 110.004 3.134 RESID 188 (T): C 176.432 176.432 175.882 0.550 RESID 188 (T): CA 64.518 64.518 63.374 1.144 RESID 188 (T): CB 68.412 68.412 70.473 -2.061 RESID 188 (T): H 7.655 7.655 8.188 -0.533 RESID 189 (L): N 123.675 123.675 124.851 -1.176 RESID 189 (L): C 177.464 177.464 177.738 -0.274 RESID 189 (L): CA 57.020 57.020 57.945 -0.925 RESID 189 (L): CB 41.061 41.061 41.753 -0.692 RESID 189 (L): H 7.774 7.774 7.788 -0.014 RESID 190 (L): N 119.986 119.986 119.372 0.614 RESID 190 (L): C 180.380 180.380 177.895 2.485 RESID 190 (L): CA 57.020 57.020 57.358 -0.338 RESID 190 (L): CB 40.622 40.622 41.235 -0.613 RESID 190 (L): H 7.555 7.555 7.637 -0.082 RESID 191 (V): N 117.204 117.204 114.648 2.556 RESID 191 (V): C 177.419 177.419 178.825 -1.406 RESID 191 (V): CA 65.633 65.633 65.389 0.244 RESID 191 (V): CB 30.956 30.956 31.707 -0.751 RESID 191 (V): H 7.362 7.362 7.449 -0.087 RESID 192 (Q): N 117.410 117.410 121.342 -3.932 RESID 192 (Q): C 177.688 177.688 177.710 -0.022 RESID 192 (Q): CA 58.390 58.390 58.567 -0.177 RESID 192 (Q): CB 27.993 27.993 28.631 -0.638 RESID 192 (Q): H 7.833 7.833 8.579 -0.746 RESID 193 (N): N 115.828 115.828 115.250 0.578 RESID 193 (N): C 174.885 174.885 173.973 0.912 RESID 193 (N): CA 52.412 52.412 52.790 -0.378 RESID 193 (N): CB 37.762 37.762 39.205 -1.443 RESID 193 (N): H 7.754 7.754 8.451 -0.697 RESID 194 (A): N 124.973 124.973 122.557 2.416 RESID 194 (A): C 175.707 175.707 176.825 -1.118 RESID 194 (A): CA 51.299 51.299 51.943 -0.644 RESID 194 (A): CB 17.899 17.899 19.651 -1.752 RESID 194 (A): H 7.223 7.223 7.470 -0.247 RESID 195 (N): N 119.681 119.681 119.665 0.016 RESID 195 (N): C 172.979 172.979 175.359 -2.380 RESID 195 (N): CA 50.977 50.977 52.154 -1.177 RESID 195 (N): CB 34.826 34.826 37.558 -2.732 RESID 195 (N): H 8.998 8.998 8.182 0.816 RESID 196 (P): C 178.957 178.957 178.179 0.778 RESID 196 (P): CA 66.313 66.313 66.059 0.254 RESID 196 (P): CB 31.188 31.188 31.800 -0.613 RESID 197 (D): N 115.972 115.972 116.426 -0.454 RESID 197 (D): C 179.114 179.114 178.338 0.776 RESID 197 (D): CA 56.882 56.882 56.290 0.592 RESID 197 (D): CB 40.323 40.323 40.725 -0.402 RESID 197 (D): H 7.626 7.626 8.960 -1.334 RESID 198 (C): N 116.920 116.920 120.077 -3.157 RESID 198 (C): C 176.548 176.548 176.003 0.545 RESID 198 (C): CA 63.112 63.112 61.560 1.552 RESID 198 (C): CB 27.065 27.065 27.712 -0.647 RESID 198 (C): H 8.484 8.484 8.227 0.257 RESID 199 (K): N 122.047 122.047 121.159 0.888 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.598 0.805 RESID 200 (T): N 113.368 113.368 112.646 0.722 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.425 -1.253 RESID 202 (L): C 180.658 180.658 178.974 1.684 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.434 -0.447 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.409 0.955 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.574 -1.870 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.029 -0.520 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.261 -1.695 RESID 205 (L): C 178.468 178.468 177.488 0.980 RESID 205 (L): CA 55.890 55.890 54.115 1.774 RESID 205 (L): CB 41.396 41.396 42.806 -1.410 RESID 205 (L): H 7.325 7.325 7.188 0.137 RESID 206 (G): N 104.977 104.977 107.534 -2.557 RESID 206 (G): C 171.732 171.732 175.019 -3.287 RESID 206 (G): CA 43.912 43.912 44.317 -0.405 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.986 3.004 RESID 208 (G): C 174.548 174.548 173.581 0.967 RESID 208 (G): CA 44.911 44.911 44.448 0.463 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 124.942 -1.271 RESID 209 (A): C 177.737 177.737 177.469 0.268 RESID 209 (A): CA 52.003 52.003 52.452 -0.449 RESID 209 (A): CB 18.649 18.649 19.459 -0.810 RESID 209 (A): H 7.060 7.060 7.810 -0.750 RESID 210 (T): N 113.573 113.573 118.831 -5.258 RESID 210 (T): C 175.876 175.876 175.927 -0.051 RESID 210 (T): CA 59.969 59.969 61.231 -1.262 RESID 210 (T): CB 70.921 70.921 70.064 0.856 RESID 210 (T): H 8.509 8.509 7.862 0.647 RESID 211 (L): N 122.818 122.818 125.307 -2.489 RESID 211 (L): C 179.156 179.156 178.384 0.772 RESID 211 (L): CA 57.717 57.717 58.500 -0.783 RESID 211 (L): CB 40.094 40.094 41.638 -1.544 RESID 211 (L): H 8.808 8.808 8.768 0.040 RESID 212 (E): N 117.954 117.954 118.420 -0.466 RESID 212 (E): C 179.562 179.562 178.989 0.573 RESID 212 (E): CA 59.912 59.912 60.082 -0.170 RESID 212 (E): CB 28.175 28.175 28.825 -0.650 RESID 212 (E): H 8.486 8.486 8.946 -0.460 RESID 213 (E): N 120.923 120.923 119.138 1.785 RESID 213 (E): C 180.145 180.145 179.215 0.930 RESID 213 (E): CA 59.008 59.008 59.330 -0.322 RESID 213 (E): CB 28.702 28.702 29.326 -0.624 RESID 213 (E): H 7.686 7.686 7.442 0.244 RESID 214 (M): N 120.367 120.367 119.086 1.281 RESID 214 (M): C 177.479 177.479 178.414 -0.935 RESID 214 (M): CA 59.799 59.799 59.769 0.030 RESID 214 (M): CB 32.189 32.189 32.686 -0.497 RESID 214 (M): H 8.438 8.438 8.443 -0.005 RESID 215 (M): N 117.265 117.265 119.306 -2.041 RESID 215 (M): C 179.727 179.727 178.176 1.551 RESID 215 (M): CA 58.940 58.940 58.519 0.421 RESID 215 (M): CB 31.807 31.807 32.078 -0.271 RESID 215 (M): H 8.680 8.680 8.405 0.275 RESID 216 (T): N 117.065 117.065 115.179 1.886 RESID 216 (T): C 176.723 176.723 177.236 -0.513 RESID 216 (T): CA 66.075 66.075 66.624 -0.548 RESID 216 (T): CB 68.120 68.120 68.641 -0.521 RESID 216 (T): H 8.238 8.238 8.003 0.235 RESID 217 (A): N 123.284 123.284 124.562 -1.278 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.440 -0.012 RESID 217 (A): CB 18.026 18.026 18.527 -0.501 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.320 -5.002 RESID 218 (C): C 175.569 175.569 174.057 1.512 RESID 218 (C): CA 59.945 59.945 57.887 2.058 RESID 218 (C): CB 27.627 27.627 28.184 -0.557 RESID 218 (C): H 7.318 7.318 7.663 -0.345 RESID 219 (Q): N 122.549 122.549 121.513 1.036 RESID 219 (Q): C 176.515 176.515 176.303 0.212 RESID 219 (Q): CA 57.863 57.863 57.307 0.556 RESID 219 (Q): CB 27.685 27.685 28.910 -1.225 RESID 219 (Q): H 7.437 7.437 7.429 0.008 RESID 220 (G): N 110.115 110.115 113.952 -3.837 RESID 220 (G): C 174.546 174.546 174.046 0.500 RESID 220 (G): CA 44.931 44.931 45.423 -0.492 RESID 220 (G): H 8.555 8.555 8.698 -0.143 N HA C CA CB H RESID 3 (V): -0.383 ----- -0.289 -1.833 -2.158 -0.106 RESID 4 (Q): 0.729 ----- 1.019 0.139 -0.813 -0.257 RESID 5 (N): 0.981 ----- 0.023 -3.445 -0.927 0.033 RESID 6 (L): -2.891 ----- 1.395 -0.256 -1.435 -0.471 RESID 7 (Q): -1.586 ----- -0.101 0.323 -0.353 -0.451 RESID 8 (G): 0.728 ----- 0.228 -0.061 ----- 0.473 RESID 9 (Q): 1.040 ----- -0.323 -1.197 -0.670 -0.182 RESID 10 (M): -1.523 ----- -0.057 -0.621 -0.679 -0.212 RESID 11 (V): -3.614 ----- -0.056 0.287 -1.634 0.048 RESID 12 (H): -1.262 ----- ----- 0.754 0.934 0.140 RESID 13 (Q): -0.889 ----- -0.012 -0.445 0.599 0.165 RESID 14 (A): -2.936 ----- 0.121 -0.541 -1.586 -0.102 RESID 15 (I): -0.328 ----- -1.866 -0.255 -0.674 -0.258 RESID 16 (S): 1.222 ----- -0.008 -0.866 -1.179 -0.023 RESID 17 (P): ----- ----- 0.544 -0.401 -0.713 ----- RESID 18 (R): -0.102 ----- 0.735 -0.224 -0.727 0.250 RESID 19 (T): 1.216 ----- -0.760 -1.148 -0.725 0.223 RESID 20 (L): 0.036 ----- -0.285 -0.774 -1.270 -0.456 RESID 21 (N): -1.269 ----- -0.111 -0.920 -0.549 0.182 RESID 22 (A): -1.223 ----- ----- -0.693 -0.720 -0.343 RESID 23 (W): ----- ----- -2.212 -2.083 -0.551 ----- RESID 24 (V): 0.067 ----- 0.416 0.012 -0.554 0.083 RESID 25 (K): -3.466 ----- 0.038 -1.042 -1.540 0.173 RESID 26 (V): ----- ----- -0.366 -1.191 ----- ----- RESID 27 (V): 1.642 ----- 1.223 -0.857 -0.926 -0.152 RESID 28 (E): 0.995 ----- -0.658 -0.525 -0.558 0.585 RESID 29 (E): -2.165 ----- -0.387 -0.087 -0.365 -0.045 RESID 30 (K): -4.139 ----- 0.940 0.890 1.526 -0.022 RESID 31 (A): 0.015 ----- -3.147 -2.142 -1.891 0.362 RESID 32 (F): -0.089 ----- 0.440 2.804 -1.588 -0.346 RESID 33 (S): -4.967 ----- -1.429 0.258 -0.251 -0.354 RESID 34 (P): ----- ----- 0.200 0.351 -0.995 ----- RESID 35 (E): 0.489 ----- -1.167 -0.671 0.283 -0.253 RESID 36 (V): -2.536 ----- -1.161 -1.507 -0.529 0.164 RESID 37 (I): -0.933 ----- 0.412 0.036 -1.423 -0.077 RESID 38 (P): ----- ----- 1.347 -1.045 -1.758 ----- RESID 39 (M): -0.791 ----- -1.088 -0.054 -0.769 -0.584 RESID 40 (F): -0.090 ----- 1.442 -0.153 -1.223 -0.135 RESID 41 (S): 0.239 ----- 0.349 1.138 ----- 0.331 RESID 42 (A): -0.281 ----- 0.125 -0.281 -1.455 0.278 RESID 44 (S): 0.271 ----- 0.552 -0.050 -0.262 -0.195 RESID 45 (E): 1.937 ----- 0.562 0.201 -1.241 -0.174 RESID 46 (G): 3.515 ----- 0.567 0.180 ----- 0.637 RESID 47 (A): -4.634 ----- 1.209 0.662 -0.169 -0.087 RESID 48 (T): -6.620 ----- -0.113 -0.694 0.560 0.635 RESID 49 (P): ----- ----- -1.529 0.426 -1.930 ----- RESID 50 (Q): -0.906 ----- 0.947 0.667 0.091 -0.015 RESID 51 (D): 0.025 ----- -0.811 -0.113 0.143 0.195 RESID 52 (L): 0.403 ----- -0.003 -0.413 -2.295 -0.272 RESID 53 (N): 0.728 ----- 0.519 -0.112 -1.753 0.216 RESID 54 (T): 2.165 ----- 0.243 -0.102 -1.197 0.360 RESID 55 (M): 0.095 ----- 0.091 0.375 -0.447 -0.077 RESID 56 (L): 0.048 ----- -0.109 -0.473 -1.183 0.471 RESID 57 (N): -1.020 ----- -0.239 -1.555 -1.169 -0.183 RESID 58 (T): -3.275 ----- -0.971 -1.625 -0.157 -0.346 RESID 59 (V): 5.058 ----- -0.998 2.050 -1.278 -0.204 RESID 60 (G): 2.644 ----- -0.845 -2.365 ----- 0.636 RESID 61 (G): 0.488 ----- -1.484 -1.089 ----- -0.190 RESID 62 (H): -2.458 ----- ----- -1.195 0.659 0.394 RESID 63 (Q): -4.883 ----- 1.045 0.322 -1.494 0.346 RESID 64 (A): -0.369 ----- 1.298 -0.571 -1.252 0.104 RESID 65 (A): 0.806 ----- -0.093 -0.374 -0.709 -0.176 RESID 66 (M): -3.021 ----- 1.387 -2.783 -2.893 -0.154 RESID 67 (Q): 1.263 ----- 0.169 -0.779 -1.946 -0.072 RESID 68 (M): 1.003 ----- 0.758 0.653 -0.169 -0.177 RESID 69 (L): 3.226 ----- -0.464 0.521 -0.421 -0.171 RESID 70 (K): -0.670 ----- 0.151 -0.851 -1.458 -0.040 RESID 71 (E): 1.303 ----- 0.117 -0.071 -0.812 0.233 RESID 72 (T): 0.357 ----- -0.526 -0.393 -0.572 0.075 RESID 73 (I): 0.947 ----- -0.740 -0.694 -0.871 -0.246 RESID 74 (N): -0.682 ----- 1.196 -0.951 -1.322 -0.359 RESID 75 (E): 2.115 ----- 0.778 -0.621 -1.056 0.062 RESID 76 (E): 2.145 ----- 0.963 -0.673 -2.299 -0.007 RESID 77 (A): 3.028 ----- -0.694 -0.435 -1.343 0.307 RESID 78 (A): -0.505 ----- 1.133 -0.403 -1.472 -0.236 RESID 79 (E): 1.994 ----- 0.122 -0.844 -1.251 -0.034 RESID 80 (W): -1.382 ----- 1.711 0.600 -0.792 -0.438 RESID 81 (D): 1.076 ----- 0.194 0.256 -1.425 -0.011 RESID 82 (R): 2.340 ----- -0.448 0.522 -0.425 0.376 RESID 83 (L): -0.542 ----- -0.450 -1.742 -0.794 -0.167 RESID 84 (H): 1.699 ----- ----- -0.043 -2.213 -0.091 RESID 85 (P): ----- ----- 0.402 0.230 -1.264 ----- RESID 86 (V): 1.030 ----- 0.922 -0.930 -0.259 -0.127 RESID 87 (H): -0.159 ----- ----- -0.117 -1.690 0.282 RESID 88 (A): -0.571 ----- -0.413 -0.686 -1.066 -0.090 RESID 89 (G): 0.343 ----- -1.695 -0.117 ----- -0.267 RESID 90 (P): ----- ----- 0.764 -0.077 -1.253 ----- RESID 91 (I): 0.102 ----- -0.338 -0.040 -0.200 0.041 RESID 92 (A): 0.159 ----- -1.897 -0.862 -1.446 -0.102 RESID 93 (P): ----- ----- 0.987 -0.882 -1.246 ----- RESID 94 (G): 8.592 ----- 0.201 -0.061 ----- 0.485 RESID 95 (Q): 1.532 ----- 0.090 -0.137 -2.473 -0.100 RESID 96 (M): 1.326 ----- 0.616 0.045 -1.648 0.015 RESID 97 (R): -2.949 ----- -0.985 -1.715 -2.359 0.080 RESID 98 (E): -1.547 ----- -0.493 -1.042 -0.904 -0.095 RESID 99 (P): ----- ----- 0.771 0.196 ----- ----- RESID 100 (R): 1.609 ----- 0.008 -2.372 -2.135 1.043 RESID 101 (G): 7.895 ----- -0.008 0.647 ----- 2.324 RESID 102 (S): -0.458 ----- 1.122 -0.707 -1.004 0.772 RESID 103 (D): -0.458 ----- 1.726 -0.604 0.238 -0.043 RESID 104 (I): 7.078 ----- -3.794 1.307 -1.705 -0.073 RESID 105 (A): -5.700 ----- -0.322 -1.534 -1.546 -0.645 RESID 106 (G): -4.326 ----- -1.766 -0.813 ----- -0.364 RESID 107 (T): -1.352 ----- 1.227 -1.474 -0.746 0.235 RESID 108 (T): -5.414 ----- -0.709 -1.144 -0.910 -0.518 RESID 109 (S): -3.611 ----- 0.909 -3.589 1.209 -0.858 RESID 110 (T): -3.830 ----- 0.430 -2.480 0.550 0.457 RESID 111 (L): -2.729 ----- -0.002 -1.357 -1.533 0.142 RESID 112 (Q): -1.808 ----- 1.775 -0.577 -0.910 -0.644 RESID 113 (E): 2.494 ----- -1.293 -0.986 -0.393 -0.880 RESID 114 (Q): -1.399 ----- -0.534 0.209 -1.973 -0.266 RESID 115 (I): -1.590 ----- 1.407 0.194 -0.456 -0.070 RESID 116 (G): 3.316 ----- -0.733 -0.141 ----- -0.123 RESID 117 (W): -1.593 ----- 0.695 1.919 -2.452 0.153 RESID 118 (M): -1.158 ----- 0.120 0.430 0.912 0.088 RESID 119 (T): -4.303 ----- -0.768 -0.812 -0.127 -0.005 RESID 120 (H): 0.116 ----- ----- -0.347 -3.093 -0.588 RESID 121 (N): -0.811 ----- -1.360 -2.527 0.647 -0.839 RESID 123 (P): ----- ----- 1.306 0.557 -0.437 ----- RESID 124 (I): 0.563 ----- 1.582 0.712 -1.140 -0.376 RESID 125 (P): ----- ----- -0.093 0.384 -2.257 ----- RESID 126 (V): -2.816 ----- -0.637 -0.188 -0.821 0.925 RESID 127 (G): -1.827 ----- -0.927 -0.490 ----- -0.708 RESID 128 (E): -0.393 ----- 0.774 -1.166 -1.052 -0.080 RESID 129 (I): 1.440 ----- -1.157 -0.161 -0.537 0.056 RESID 130 (Y): -2.308 ----- 1.168 -4.664 -1.962 -0.475 RESID 131 (K): -2.713 ----- -0.834 0.222 -1.091 0.077 RESID 132 (R): -1.610 ----- 0.438 -0.116 -1.661 -0.325 RESID 133 (W): 3.661 ----- -0.529 -0.875 -0.120 0.298 RESID 134 (I): -0.347 ----- -0.045 -0.804 -0.550 0.453 RESID 135 (I): 1.561 ----- 0.389 0.391 -1.090 0.606 RESID 136 (L): 2.009 ----- 1.846 0.334 -1.087 -0.010 RESID 137 (G): 1.557 ----- -0.537 -0.016 ----- 0.126 RESID 138 (L): 0.588 ----- 0.246 -0.142 -0.570 1.033 RESID 139 (N): 0.232 ----- 0.409 0.044 0.208 0.310 RESID 140 (K): -0.837 ----- -0.063 1.104 -0.367 -0.033 RESID 141 (I): 0.095 ----- 0.916 -0.670 -0.491 0.066 RESID 142 (V): -1.998 ----- 0.955 -0.859 -1.173 0.282 RESID 143 (R): -0.710 ----- -0.319 -0.880 -1.424 -0.603 RESID 144 (M): -1.105 ----- 0.048 -1.470 -1.941 0.098 RESID 145 (Y): -0.951 ----- 0.787 -0.284 3.216 -0.153 RESID 146 (S): 0.788 ----- ----- -2.542 -1.012 -0.640 RESID 147 (P): ----- ----- 1.798 -1.196 -1.025 ----- RESID 148 (T): -0.080 ----- 1.455 0.901 -0.589 0.331 RESID 149 (S): 1.053 ----- 2.942 -0.737 -0.348 -0.270 RESID 150 (I): -2.262 ----- 0.811 -0.349 -0.491 -0.104 RESID 151 (L): -3.401 ----- 0.574 -1.478 -1.557 -0.781 RESID 152 (D): 1.400 ----- -0.378 0.693 0.978 -0.751 RESID 153 (I): -1.608 ----- -0.956 -1.214 -1.040 -0.138 RESID 154 (R): -1.856 ----- 0.724 -0.212 -1.073 0.251 RESID 155 (Q): 1.640 ----- 0.849 -0.816 -2.672 -0.013 RESID 156 (G): 3.384 ----- -1.379 1.249 ----- 0.772 RESID 157 (P): ----- ----- -0.487 0.542 -2.429 ----- RESID 158 (K): -1.619 ----- -0.171 -1.681 -1.907 0.443 RESID 159 (E): 4.541 ----- -0.231 -0.644 0.620 -0.620 RESID 160 (P): ----- ----- 0.598 -0.243 -0.570 ----- RESID 161 (F): 3.403 ----- -0.123 0.148 -1.307 0.227 RESID 162 (R): -1.431 ----- -0.505 0.225 -0.028 0.687 RESID 163 (D): -0.990 ----- 0.509 0.147 -1.331 -0.832 RESID 164 (Y): 2.968 ----- -1.780 -1.855 -0.885 -0.078 RESID 165 (V): 1.558 ----- 0.112 -0.908 -0.572 0.226 RESID 166 (D): -1.527 ----- 0.222 -0.178 -0.173 -0.327 RESID 167 (R): -0.061 ----- 0.094 0.520 -0.117 -0.064 RESID 168 (F): 3.136 ----- 0.158 -0.179 -0.380 0.357 RESID 169 (Y): -2.747 ----- 1.594 0.979 -2.135 -0.133 RESID 170 (K): 1.520 ----- 0.485 -0.402 -0.904 -0.162 RESID 171 (T): 0.853 ----- -0.789 -0.184 -0.781 -0.269 RESID 172 (L): 0.096 ----- 0.186 -0.381 -0.344 -0.248 RESID 173 (R): -0.984 ----- 0.183 -0.592 -0.739 -0.048 RESID 174 (A): 3.225 ----- 1.468 0.857 -1.428 0.265 RESID 175 (E): -0.821 ----- ----- 1.343 -1.499 0.540 RESID 176 (Q): ----- ----- 1.418 1.274 0.580 ----- RESID 177 (A): -1.958 ----- 1.814 1.690 -3.328 0.167 RESID 178 (S): -0.810 ----- -1.144 -0.275 -1.306 -0.639 RESID 179 (Q): -2.206 ----- ----- -3.086 0.108 -0.265 RESID 182 (K): ----- ----- -1.753 ----- ----- ----- RESID 183 (N): 0.552 ----- -1.552 -2.533 -0.196 0.107 RESID 184 (A): 1.748 ----- -1.071 -1.850 -0.310 0.496 RESID 185 (A): 1.120 ----- -0.379 -2.599 -0.942 0.376 RESID 186 (T): 3.484 ----- -1.062 -1.092 -0.210 0.055 RESID 187 (E): -0.652 ----- 0.189 0.500 -1.907 0.345 RESID 188 (T): 3.134 ----- 0.550 1.144 -2.061 -0.533 RESID 189 (L): -1.176 ----- -0.274 -0.925 -0.692 -0.014 RESID 190 (L): 0.614 ----- 2.485 -0.338 -0.613 -0.082 RESID 191 (V): 2.556 ----- -1.406 0.244 -0.751 -0.087 RESID 192 (Q): -3.932 ----- -0.022 -0.177 -0.638 -0.746 RESID 193 (N): 0.578 ----- 0.912 -0.378 -1.443 -0.697 RESID 194 (A): 2.416 ----- -1.118 -0.644 -1.752 -0.247 RESID 195 (N): 0.016 ----- -2.380 -1.177 -2.732 0.816 RESID 196 (P): ----- ----- 0.778 0.254 -0.613 ----- RESID 197 (D): -0.454 ----- 0.776 0.592 -0.402 -1.334 RESID 198 (C): -3.157 ----- 0.545 1.552 -0.647 0.257 RESID 199 (K): 0.888 ----- -0.462 0.854 -1.012 0.805 RESID 200 (T): 0.722 ----- -0.140 0.454 -0.108 -0.188 RESID 201 (I): 0.997 ----- 0.119 -0.003 -0.586 -0.341 RESID 202 (L): -1.253 ----- 1.684 -0.628 -0.447 -0.082 RESID 203 (K): 0.955 ----- 1.245 0.393 -1.870 -0.047 RESID 204 (A): -0.520 ----- 1.203 1.148 -1.833 -0.343 RESID 205 (L): -1.695 ----- 0.980 1.774 -1.410 0.137 RESID 206 (G): -2.557 ----- -3.287 -0.405 ----- -0.995 RESID 207 (P): ----- ----- 0.507 -0.902 -1.159 ----- RESID 208 (G): 3.004 ----- 0.967 0.463 ----- 0.371 RESID 209 (A): -1.271 ----- 0.268 -0.449 -0.810 -0.750 RESID 210 (T): -5.258 ----- -0.051 -1.262 0.856 0.647 RESID 211 (L): -2.489 ----- 0.772 -0.783 -1.544 0.040 RESID 212 (E): -0.466 ----- 0.573 -0.170 -0.650 -0.460 RESID 213 (E): 1.785 ----- 0.930 -0.322 -0.624 0.244 RESID 214 (M): 1.281 ----- -0.935 0.030 -0.497 -0.005 RESID 215 (M): -2.041 ----- 1.551 0.421 -0.271 0.275 RESID 216 (T): 1.886 ----- -0.513 -0.548 -0.521 0.235 RESID 217 (A): -1.278 ----- 0.992 -0.012 -0.501 -0.276 RESID 218 (C): -5.002 ----- 1.512 2.058 -0.557 -0.345 RESID 219 (Q): 1.036 ----- 0.212 0.556 -1.225 0.008 RESID 220 (G): -3.837 ----- 0.500 -0.492 ----- -0.143 DATA CS_STAT_INFO N RMS: 2.379 ppm Count: 196 Average Difference: 0.167 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 206 Average Difference: -0.086 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 214 Average Difference: 0.366 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 196 Average Difference: 0.922 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 196 Average Difference: 0.016 +/- 0.432 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.966 4.825 RESID 2 (I): C 175.063 175.063 174.654 0.409 RESID 2 (I): CA 60.065 60.065 59.715 0.350 RESID 2 (I): CB 36.867 36.867 41.193 -4.326 RESID 2 (I): H 8.831 8.831 7.965 0.866 RESID 3 (V): N 123.354 123.354 123.746 -0.392 RESID 3 (V): C 173.617 173.617 173.896 -0.279 RESID 3 (V): CA 58.823 58.823 60.647 -1.824 RESID 3 (V): CB 34.329 34.329 36.478 -2.149 RESID 3 (V): H 8.860 8.860 8.961 -0.101 RESID 4 (Q): N 122.481 122.481 121.668 0.813 RESID 4 (Q): C 176.888 176.888 175.896 0.992 RESID 4 (Q): CA 54.550 54.550 54.422 0.128 RESID 4 (Q): CB 29.830 29.830 30.667 -0.837 RESID 4 (Q): H 8.296 8.296 8.560 -0.264 RESID 5 (N): N 124.947 124.947 123.958 0.989 RESID 5 (N): C 177.119 177.119 177.088 0.031 RESID 5 (N): CA 50.735 50.735 54.183 -3.448 RESID 5 (N): CB 38.044 38.044 38.943 -0.899 RESID 5 (N): H 8.826 8.826 8.799 0.027 RESID 6 (L): N 119.183 119.183 122.680 -3.497 RESID 6 (L): C 178.117 178.117 177.228 0.889 RESID 6 (L): CA 56.988 56.988 57.190 -0.202 RESID 6 (L): CB 40.486 40.486 42.027 -1.541 RESID 6 (L): H 8.105 8.105 8.604 -0.499 RESID 7 (Q): N 116.388 116.388 117.294 -0.906 RESID 7 (Q): C 176.227 176.227 175.902 0.325 RESID 7 (Q): CA 55.791 55.791 55.639 0.152 RESID 7 (Q): CB 27.704 27.704 28.903 -1.199 RESID 7 (Q): H 7.501 7.501 8.352 -0.851 RESID 8 (G): N 108.183 108.183 106.911 1.272 RESID 8 (G): C 174.173 174.173 173.924 0.249 RESID 8 (G): CA 45.064 45.064 45.120 -0.056 RESID 8 (G): H 8.026 8.026 7.615 0.411 RESID 9 (Q): N 120.487 120.487 119.229 1.258 RESID 9 (Q): C 175.131 175.131 175.500 -0.369 RESID 9 (Q): CA 53.886 53.886 55.170 -1.284 RESID 9 (Q): CB 28.735 28.735 29.266 -0.531 RESID 9 (Q): H 7.851 7.851 8.012 -0.161 RESID 10 (M): N 121.210 121.210 122.683 -1.473 RESID 10 (M): C 175.932 175.932 176.058 -0.126 RESID 10 (M): CA 53.785 53.785 54.388 -0.603 RESID 10 (M): CB 30.347 30.347 31.076 -0.729 RESID 10 (M): H 8.400 8.400 8.625 -0.225 RESID 11 (V): N 120.416 120.416 124.008 -3.592 RESID 11 (V): C 174.205 174.205 174.268 -0.063 RESID 11 (V): CA 59.235 59.235 58.973 0.262 RESID 11 (V): CB 34.596 34.596 36.235 -1.639 RESID 11 (V): H 9.040 9.040 8.992 0.048 RESID 12 (H): N 121.909 121.909 123.201 -1.292 RESID 12 (H): CA 56.870 56.870 56.132 0.738 RESID 12 (H): CB 31.668 31.668 30.710 0.957 RESID 12 (H): H 8.642 8.642 8.500 0.142 RESID 13 (Q): N 126.082 126.082 126.938 -0.856 RESID 13 (Q): C 173.720 173.720 173.770 -0.050 RESID 13 (Q): CA 53.626 53.626 54.083 -0.457 RESID 13 (Q): CB 31.475 31.475 30.888 0.587 RESID 13 (Q): H 7.896 7.896 7.724 0.172 RESID 14 (A): N 125.781 125.781 128.753 -2.972 RESID 14 (A): C 178.131 178.131 178.024 0.107 RESID 14 (A): CA 51.739 51.739 52.320 -0.581 RESID 14 (A): CB 18.009 18.009 19.608 -1.599 RESID 14 (A): H 8.247 8.247 8.379 -0.132 RESID 15 (I): N 121.877 121.877 122.224 -0.347 RESID 15 (I): C 174.650 174.650 176.519 -1.869 RESID 15 (I): CA 61.603 61.603 61.858 -0.255 RESID 15 (I): CB 37.613 37.613 38.290 -0.677 RESID 15 (I): H 8.202 8.202 8.479 -0.277 RESID 16 (S): N 123.697 123.697 122.488 1.209 RESID 16 (S): C 174.298 174.298 174.311 -0.013 RESID 16 (S): CA 55.836 55.836 56.707 -0.871 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.410 -0.026 RESID 17 (P): C 178.827 178.827 178.032 0.795 RESID 17 (P): CA 64.869 64.869 65.327 -0.458 RESID 17 (P): CB 31.142 31.142 31.791 -0.649 RESID 18 (R): N 116.504 116.504 117.232 -0.728 RESID 18 (R): C 179.351 179.351 178.124 1.227 RESID 18 (R): CA 58.833 58.833 58.823 0.010 RESID 18 (R): CB 28.926 28.926 29.431 -0.505 RESID 18 (R): H 7.897 7.897 7.658 0.239 RESID 19 (T): N 119.908 119.908 118.040 1.868 RESID 19 (T): C 175.817 175.817 176.688 -0.871 RESID 19 (T): CA 65.762 65.762 66.933 -1.171 RESID 19 (T): CB 67.762 67.762 68.519 -0.757 RESID 19 (T): H 7.618 7.618 7.368 0.250 RESID 20 (L): N 121.346 121.346 121.310 0.036 RESID 20 (L): C 178.591 178.591 178.868 -0.277 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.602 -1.271 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.583 -0.904 RESID 21 (N): CB 37.657 37.657 38.204 -0.547 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.750 -1.224 RESID 22 (A): CA 54.428 54.428 55.118 -0.690 RESID 22 (A): CB 17.409 17.409 18.126 -0.717 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.111 -2.205 RESID 23 (W): CA 58.122 58.122 60.207 -2.085 RESID 23 (W): CB 29.341 29.341 29.882 -0.541 RESID 24 (V): N 118.480 118.480 118.410 0.070 RESID 24 (V): C 178.306 178.306 177.881 0.425 RESID 24 (V): CA 66.097 66.097 66.086 0.011 RESID 24 (V): CB 30.675 30.675 31.221 -0.546 RESID 24 (V): H 8.221 8.221 8.132 0.089 RESID 25 (K): N 118.035 118.035 121.499 -3.464 RESID 25 (K): C 178.704 178.704 178.657 0.047 RESID 25 (K): CA 58.386 58.386 59.421 -1.035 RESID 25 (K): CB 30.792 30.792 32.334 -1.542 RESID 25 (K): H 7.698 7.698 7.521 0.177 RESID 26 (V): C 177.469 177.469 177.842 -0.373 RESID 26 (V): CA 65.601 65.601 66.776 -1.175 RESID 27 (V): N 120.533 120.533 118.870 1.663 RESID 27 (V): C 179.017 179.017 177.767 1.250 RESID 27 (V): CA 65.302 65.302 66.137 -0.835 RESID 27 (V): CB 29.846 29.846 30.752 -0.906 RESID 27 (V): H 7.246 7.246 7.389 -0.143 RESID 28 (E): N 119.999 119.999 118.977 1.022 RESID 28 (E): C 178.548 178.548 179.185 -0.637 RESID 28 (E): CA 58.829 58.829 59.340 -0.512 RESID 28 (E): CB 28.996 28.996 29.543 -0.546 RESID 28 (E): H 8.163 8.163 7.561 0.602 RESID 29 (E): N 116.358 116.358 118.531 -2.173 RESID 29 (E): C 178.425 178.425 178.815 -0.390 RESID 29 (E): CA 58.042 58.042 58.137 -0.095 RESID 29 (E): CB 29.953 29.953 30.313 -0.360 RESID 29 (E): H 8.002 8.002 8.039 -0.037 RESID 30 (K): N 115.943 115.943 120.087 -4.144 RESID 30 (K): C 176.723 176.723 175.783 0.940 RESID 30 (K): CA 54.979 54.979 54.108 0.871 RESID 30 (K): CB 31.428 31.428 29.903 1.525 RESID 30 (K): H 8.310 8.310 8.325 -0.015 RESID 31 (A): N 123.665 123.665 123.654 0.011 RESID 31 (A): C 174.015 174.015 177.150 -3.135 RESID 31 (A): CA 52.642 52.642 54.803 -2.162 RESID 31 (A): CB 16.588 16.588 18.567 -1.979 RESID 31 (A): H 7.781 7.781 7.433 0.348 RESID 32 (F): N 113.862 113.862 114.497 -0.635 RESID 32 (F): C 174.661 174.661 174.076 0.585 RESID 32 (F): CA 57.609 57.609 54.665 2.944 RESID 32 (F): CB 36.578 36.578 38.160 -1.582 RESID 32 (F): H 7.179 7.179 7.872 -0.693 RESID 33 (S): N 114.864 114.864 119.982 -5.118 RESID 33 (S): C 173.330 173.330 174.380 -1.050 RESID 33 (S): CA 56.575 56.575 56.803 -0.228 RESID 33 (S): CB 62.710 62.710 62.387 0.323 RESID 33 (S): H 7.105 7.105 7.421 -0.316 RESID 34 (P): C 178.587 178.587 178.370 0.217 RESID 34 (P): CA 65.758 65.758 65.388 0.370 RESID 34 (P): CB 30.853 30.853 31.830 -0.977 RESID 35 (E): N 116.240 116.240 115.717 0.523 RESID 35 (E): C 177.344 177.344 178.500 -1.156 RESID 35 (E): CA 58.325 58.325 58.971 -0.646 RESID 35 (E): CB 28.896 28.896 28.592 0.304 RESID 35 (E): H 8.506 8.506 8.733 -0.227 RESID 36 (V): N 117.206 117.206 119.730 -2.524 RESID 36 (V): C 176.812 176.812 177.970 -1.158 RESID 36 (V): CA 64.643 64.643 66.149 -1.506 RESID 36 (V): CB 30.708 30.708 31.235 -0.527 RESID 36 (V): H 8.179 8.179 8.003 0.176 RESID 37 (I): N 119.576 119.576 120.514 -0.938 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.263 0.031 RESID 37 (I): CB 34.031 34.031 35.464 -1.433 RESID 37 (I): H 7.438 7.438 7.515 -0.077 RESID 38 (P): C 180.208 180.208 178.859 1.349 RESID 38 (P): CA 64.991 64.991 66.037 -1.046 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.413 116.413 117.191 -0.778 RESID 39 (M): C 177.328 177.328 178.420 -1.092 RESID 39 (M): CA 57.774 57.774 57.763 0.011 RESID 39 (M): CB 31.107 31.107 31.843 -0.736 RESID 39 (M): H 7.024 7.024 7.608 -0.584 RESID 40 (F): N 120.989 120.989 121.104 -0.115 RESID 40 (F): C 178.739 178.739 177.296 1.443 RESID 40 (F): CA 61.458 61.458 61.652 -0.194 RESID 40 (F): CB 37.571 37.571 38.810 -1.239 RESID 40 (F): H 8.736 8.736 8.874 -0.138 RESID 41 (S): N 114.834 114.834 114.604 0.230 RESID 41 (S): C 175.784 175.784 175.437 0.347 RESID 41 (S): CA 61.979 61.979 60.847 1.132 RESID 41 (S): H 8.329 8.329 8.007 0.322 RESID 42 (A): N 122.458 122.458 122.746 -0.288 RESID 42 (A): C 180.324 180.324 180.205 0.119 RESID 42 (A): CA 54.372 54.372 54.654 -0.282 RESID 42 (A): CB 17.418 17.418 18.874 -1.456 RESID 42 (A): H 7.710 7.710 7.434 0.276 RESID 44 (S): N 109.668 109.668 109.400 0.268 RESID 44 (S): C 174.789 174.789 174.238 0.551 RESID 44 (S): CA 57.032 57.032 57.085 -0.053 RESID 44 (S): CB 62.801 62.801 63.070 -0.269 RESID 44 (S): H 7.079 7.079 7.276 -0.197 RESID 45 (E): N 125.622 125.622 123.674 1.948 RESID 45 (E): C 178.227 178.227 177.666 0.561 RESID 45 (E): CA 57.752 57.752 57.545 0.206 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.189 -0.174 RESID 46 (G): N 115.828 115.828 112.298 3.530 RESID 46 (G): C 174.318 174.318 173.752 0.566 RESID 46 (G): CA 45.438 45.438 45.260 0.178 RESID 46 (G): H 9.212 9.212 8.574 0.638 RESID 47 (A): N 120.284 120.284 124.907 -4.623 RESID 47 (A): C 178.457 178.457 177.243 1.214 RESID 47 (A): CA 52.699 52.699 52.033 0.666 RESID 47 (A): CB 19.291 19.291 19.463 -0.172 RESID 47 (A): H 7.416 7.416 7.502 -0.086 RESID 48 (T): N 109.449 109.449 116.072 -6.623 RESID 48 (T): C 174.625 174.625 174.740 -0.115 RESID 48 (T): CA 59.499 59.499 60.181 -0.682 RESID 48 (T): CB 68.913 68.913 68.352 0.561 RESID 48 (T): H 8.718 8.718 8.079 0.639 RESID 49 (P): C 176.943 176.943 178.447 -1.504 RESID 49 (P): CA 66.751 66.751 66.332 0.419 RESID 49 (P): CB 29.736 29.736 31.668 -1.932 RESID 50 (Q): N 116.424 116.424 117.430 -1.006 RESID 50 (Q): C 178.919 178.919 177.931 0.988 RESID 50 (Q): CA 59.693 59.693 59.031 0.663 RESID 50 (Q): CB 28.084 28.084 27.960 0.124 RESID 50 (Q): H 8.342 8.342 8.411 -0.069 RESID 51 (D): N 120.826 120.826 120.869 -0.043 RESID 51 (D): C 178.224 178.224 179.035 -0.811 RESID 51 (D): CA 57.228 57.228 57.342 -0.114 RESID 51 (D): CB 40.617 40.617 40.467 0.150 RESID 51 (D): H 7.919 7.919 7.733 0.186 RESID 52 (L): N 120.317 120.317 119.915 0.402 RESID 52 (L): C 178.982 178.982 179.002 -0.020 RESID 52 (L): CA 57.690 57.690 58.085 -0.395 RESID 52 (L): CB 39.442 39.442 41.734 -2.292 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.442 0.721 RESID 53 (N): C 178.149 178.149 177.637 0.512 RESID 53 (N): CA 56.040 56.040 56.160 -0.120 RESID 53 (N): CB 36.716 36.716 38.485 -1.769 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.014 2.169 RESID 54 (T): C 177.093 177.093 176.846 0.247 RESID 54 (T): CA 66.747 66.747 66.849 -0.102 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 8.003 0.359 RESID 55 (M): N 120.374 120.374 120.279 0.095 RESID 55 (M): C 179.477 179.477 179.384 0.093 RESID 55 (M): CA 59.922 59.922 59.542 0.380 RESID 55 (M): CB 32.091 32.091 32.530 -0.439 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.985 0.049 RESID 56 (L): C 178.977 178.977 179.089 -0.112 RESID 56 (L): CA 57.690 57.690 58.174 -0.484 RESID 56 (L): CB 40.223 40.223 41.410 -1.187 RESID 56 (L): H 8.525 8.525 8.051 0.474 RESID 57 (N): N 116.447 116.447 117.458 -1.011 RESID 57 (N): C 177.102 177.102 177.341 -0.239 RESID 57 (N): CA 54.773 54.773 56.328 -1.555 RESID 57 (N): CB 37.490 37.490 38.655 -1.165 RESID 57 (N): H 8.375 8.375 8.557 -0.182 RESID 58 (T): N 111.724 111.724 114.993 -3.269 RESID 58 (T): C 174.958 174.958 175.926 -0.968 RESID 58 (T): CA 63.653 63.653 65.276 -1.623 RESID 58 (T): CB 68.986 68.986 69.136 -0.150 RESID 58 (T): H 7.483 7.483 7.828 -0.345 RESID 59 (V): N 120.153 120.153 115.087 5.066 RESID 59 (V): C 175.994 175.994 176.981 -0.987 RESID 59 (V): CA 62.564 62.564 60.501 2.063 RESID 59 (V): CB 30.523 30.523 31.785 -1.262 RESID 59 (V): H 7.307 7.307 7.506 -0.199 RESID 60 (G): N 113.309 113.309 110.659 2.650 RESID 60 (G): C 174.472 174.472 175.310 -0.838 RESID 60 (G): CA 44.892 44.892 47.250 -2.358 RESID 60 (G): H 8.197 8.197 7.555 0.642 RESID 61 (G): N 108.981 108.981 108.474 0.507 RESID 61 (G): C 173.931 173.931 175.401 -1.470 RESID 61 (G): CA 44.938 44.938 46.021 -1.083 RESID 61 (G): H 8.205 8.205 8.382 -0.177 RESID 62 (H): N 119.423 119.423 122.116 -2.693 RESID 62 (H): CA 55.375 55.375 56.585 -1.210 RESID 62 (H): CB 28.338 28.338 27.641 0.697 RESID 62 (H): H 8.249 8.249 7.823 0.426 RESID 63 (Q): N 120.112 120.112 125.163 -5.051 RESID 63 (Q): C 178.619 178.619 177.523 1.096 RESID 63 (Q): CA 60.016 60.016 59.734 0.281 RESID 63 (Q): CB 27.470 27.470 28.958 -1.488 RESID 63 (Q): H 8.312 8.312 7.894 0.418 RESID 64 (A): N 122.070 122.070 121.770 0.300 RESID 64 (A): C 180.645 180.645 179.225 1.420 RESID 64 (A): CA 54.363 54.363 55.016 -0.652 RESID 64 (A): CB 16.830 16.830 18.214 -1.384 RESID 64 (A): H 8.646 8.646 8.577 0.069 RESID 65 (A): N 122.101 122.101 121.267 0.834 RESID 65 (A): C 179.165 179.165 179.273 -0.108 RESID 65 (A): CA 54.323 54.323 54.711 -0.388 RESID 65 (A): CB 17.403 17.403 18.161 -0.758 RESID 65 (A): H 7.938 7.938 8.058 -0.120 RESID 66 (M): N 115.922 115.922 118.964 -3.042 RESID 66 (M): C 179.437 179.437 178.058 1.379 RESID 66 (M): CA 56.210 56.210 59.004 -2.794 RESID 66 (M): CB 29.680 29.680 32.579 -2.899 RESID 66 (M): H 8.328 8.328 8.489 -0.161 RESID 67 (Q): N 120.598 120.598 119.352 1.246 RESID 67 (Q): C 178.374 178.374 178.206 0.168 RESID 67 (Q): CA 58.420 58.420 59.205 -0.785 RESID 67 (Q): CB 26.882 26.882 28.834 -1.952 RESID 67 (Q): H 8.174 8.174 8.257 -0.083 RESID 68 (M): N 119.693 119.693 118.708 0.985 RESID 68 (M): C 179.669 179.669 178.949 0.720 RESID 68 (M): CA 58.406 58.406 57.706 0.700 RESID 68 (M): CB 31.717 31.717 31.897 -0.180 RESID 68 (M): H 7.557 7.557 7.763 -0.206 RESID 69 (L): N 123.248 123.248 120.059 3.189 RESID 69 (L): C 178.454 178.454 178.943 -0.489 RESID 69 (L): CA 58.521 58.521 58.028 0.493 RESID 69 (L): CB 40.712 40.712 41.155 -0.443 RESID 69 (L): H 8.287 8.287 8.492 -0.205 RESID 70 (K): N 119.528 119.528 120.207 -0.679 RESID 70 (K): C 178.891 178.891 178.749 0.142 RESID 70 (K): CA 59.369 59.369 60.230 -0.861 RESID 70 (K): CB 30.800 30.800 32.266 -1.466 RESID 70 (K): H 8.306 8.306 8.361 -0.055 RESID 71 (E): N 119.059 119.059 117.773 1.286 RESID 71 (E): C 179.464 179.464 179.354 0.110 RESID 71 (E): CA 59.103 59.103 59.189 -0.086 RESID 71 (E): CB 28.395 28.395 29.217 -0.822 RESID 71 (E): H 8.163 8.163 7.940 0.223 RESID 72 (T): N 117.976 117.976 117.638 0.338 RESID 72 (T): C 175.916 175.916 176.451 -0.535 RESID 72 (T): CA 66.907 66.907 67.312 -0.406 RESID 72 (T): CB 68.163 68.163 68.754 -0.591 RESID 72 (T): H 7.794 7.794 7.733 0.061 RESID 73 (I): N 122.293 122.293 121.373 0.920 RESID 73 (I): C 176.844 176.844 177.591 -0.747 RESID 73 (I): CA 65.347 65.347 66.062 -0.715 RESID 73 (I): CB 37.020 37.020 37.905 -0.885 RESID 73 (I): H 8.260 8.260 8.517 -0.257 RESID 74 (N): N 116.956 116.956 117.652 -0.696 RESID 74 (N): C 178.642 178.642 177.437 1.205 RESID 74 (N): CA 55.588 55.588 56.555 -0.967 RESID 74 (N): CB 37.023 37.023 38.351 -1.328 RESID 74 (N): H 8.165 8.165 8.532 -0.367 RESID 75 (E): N 122.128 122.128 120.034 2.094 RESID 75 (E): C 179.549 179.549 178.763 0.786 RESID 75 (E): CA 58.896 58.896 59.516 -0.620 RESID 75 (E): CB 28.408 28.408 29.457 -1.049 RESID 75 (E): H 7.915 7.915 7.860 0.055 RESID 76 (E): N 120.857 120.857 118.729 2.128 RESID 76 (E): C 179.419 179.419 178.462 0.957 RESID 76 (E): CA 57.647 57.647 58.307 -0.660 RESID 76 (E): CB 26.078 26.078 28.369 -2.291 RESID 76 (E): H 8.090 8.090 8.102 -0.012 RESID 77 (A): N 124.318 124.318 121.298 3.020 RESID 77 (A): C 178.886 178.886 179.586 -0.700 RESID 77 (A): CA 54.437 54.437 54.876 -0.439 RESID 77 (A): CB 16.640 16.640 17.986 -1.346 RESID 77 (A): H 8.246 8.246 7.943 0.303 RESID 78 (A): N 119.667 119.667 120.170 -0.503 RESID 78 (A): C 181.374 181.374 180.255 1.119 RESID 78 (A): CA 54.261 54.261 54.672 -0.411 RESID 78 (A): CB 16.777 16.777 18.253 -1.476 RESID 78 (A): H 7.439 7.439 7.684 -0.245 RESID 79 (E): N 121.472 121.472 119.492 1.980 RESID 79 (E): C 178.435 178.435 178.315 0.120 RESID 79 (E): CA 58.099 58.099 58.993 -0.894 RESID 79 (E): CB 28.086 28.086 29.356 -1.270 RESID 79 (E): H 7.696 7.696 7.736 -0.040 RESID 80 (W): N 121.572 121.572 122.965 -1.393 RESID 80 (W): C 179.617 179.617 177.904 1.713 RESID 80 (W): CA 61.361 61.361 60.785 0.576 RESID 80 (W): CB 28.839 28.839 29.622 -0.783 RESID 80 (W): H 8.413 8.413 8.857 -0.444 RESID 81 (D): N 120.002 120.002 118.967 1.035 RESID 81 (D): C 178.558 178.558 178.369 0.189 RESID 81 (D): CA 57.136 57.136 56.896 0.240 RESID 81 (D): CB 38.951 38.951 40.380 -1.429 RESID 81 (D): H 8.161 8.161 8.178 -0.017 RESID 82 (R): N 121.010 121.010 118.671 2.339 RESID 82 (R): C 178.218 178.218 178.666 -0.448 RESID 82 (R): CA 58.773 58.773 58.264 0.509 RESID 82 (R): CB 29.605 29.605 30.043 -0.438 RESID 82 (R): H 7.766 7.766 7.392 0.374 RESID 83 (L): N 117.107 117.107 117.662 -0.555 RESID 83 (L): C 176.303 176.303 176.739 -0.436 RESID 83 (L): CA 54.728 54.728 56.467 -1.738 RESID 83 (L): CB 41.570 41.570 42.374 -0.804 RESID 83 (L): H 7.525 7.525 7.691 -0.166 RESID 84 (H): N 117.358 117.358 115.671 1.687 RESID 84 (H): CA 52.667 52.667 52.703 -0.036 RESID 84 (H): CB 26.492 26.492 28.697 -2.205 RESID 84 (H): H 7.603 7.603 7.696 -0.093 RESID 85 (P): C 177.121 177.121 176.764 0.357 RESID 85 (P): CA 62.693 62.693 62.481 0.212 RESID 85 (P): CB 30.970 30.970 32.233 -1.263 RESID 86 (V): N 121.059 121.059 120.017 1.042 RESID 86 (V): C 176.303 176.303 175.360 0.943 RESID 86 (V): CA 61.702 61.702 62.632 -0.930 RESID 86 (V): CB 31.957 31.957 32.240 -0.283 RESID 86 (V): H 8.126 8.126 8.258 -0.132 RESID 87 (H): N 125.415 125.415 125.505 -0.090 RESID 87 (H): CA 55.425 55.425 55.669 -0.244 RESID 87 (H): CB 29.192 29.192 30.944 -1.752 RESID 87 (H): H 8.746 8.746 8.504 0.242 RESID 88 (A): N 127.648 127.648 127.476 0.172 RESID 88 (A): C 177.480 177.480 178.285 -0.805 RESID 88 (A): CA 51.855 51.855 52.638 -0.783 RESID 88 (A): CB 18.400 18.400 19.118 -0.718 RESID 88 (A): H 8.377 8.377 8.606 -0.229 RESID 89 (G): N 109.302 109.302 109.796 -0.494 RESID 89 (G): C 171.236 171.236 172.680 -1.444 RESID 89 (G): CA 43.948 43.948 44.244 -0.296 RESID 89 (G): H 7.929 7.929 8.314 -0.385 RESID 90 (P): C 176.953 176.953 176.204 0.749 RESID 90 (P): CA 62.511 62.511 62.504 0.007 RESID 90 (P): CB 31.228 31.228 32.498 -1.270 RESID 91 (I): N 122.181 122.181 122.071 0.110 RESID 91 (I): C 175.776 175.776 176.106 -0.330 RESID 91 (I): CA 59.711 59.711 59.730 -0.019 RESID 91 (I): CB 37.679 37.679 37.872 -0.193 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.564 0.182 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.054 50.054 50.918 -0.864 RESID 92 (A): CB 17.059 17.059 18.507 -1.448 RESID 92 (A): H 8.260 8.260 8.360 -0.100 RESID 93 (P): C 178.165 178.165 177.166 0.999 RESID 93 (P): CA 63.580 63.580 64.469 -0.888 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.735 8.540 RESID 94 (G): C 174.269 174.269 173.893 0.376 RESID 94 (G): CA 44.895 44.895 44.944 -0.049 RESID 94 (G): H 8.610 8.610 8.149 0.461 RESID 95 (Q): N 120.052 120.052 118.494 1.558 RESID 95 (Q): C 175.195 175.195 175.158 0.037 RESID 95 (Q): CA 54.175 54.175 54.171 0.004 RESID 95 (Q): CB 28.925 28.925 31.185 -2.260 RESID 95 (Q): H 7.785 7.785 7.896 -0.111 RESID 96 (M): N 121.572 121.572 120.230 1.342 RESID 96 (M): C 176.072 176.072 175.460 0.612 RESID 96 (M): CA 54.297 54.297 54.234 0.062 RESID 96 (M): CB 33.491 33.491 35.079 -1.588 RESID 96 (M): H 8.414 8.414 8.375 0.039 RESID 97 (R): N 123.907 123.907 126.964 -3.057 RESID 97 (R): C 174.875 174.875 175.881 -1.006 RESID 97 (R): CA 54.851 54.851 56.660 -1.809 RESID 97 (R): CB 29.102 29.102 31.435 -2.333 RESID 97 (R): H 8.664 8.664 8.568 0.096 RESID 98 (E): N 123.482 123.482 124.957 -1.475 RESID 98 (E): C 174.698 174.698 175.242 -0.544 RESID 98 (E): CA 53.830 53.830 54.826 -0.996 RESID 98 (E): CB 28.870 28.870 29.787 -0.917 RESID 98 (E): H 8.642 8.642 8.739 -0.097 RESID 99 (P): C 177.311 177.311 176.543 0.768 RESID 99 (P): CA 62.255 62.255 62.061 0.194 RESID 100 (R): N 122.208 122.208 120.575 1.633 RESID 100 (R): C 178.541 178.541 178.525 0.016 RESID 100 (R): CA 52.801 52.801 55.162 -2.361 RESID 100 (R): CB 29.642 29.642 31.774 -2.132 RESID 100 (R): H 9.697 9.697 8.682 1.015 RESID 101 (G): N 117.170 117.170 109.281 7.889 RESID 101 (G): C 176.082 176.082 176.091 -0.009 RESID 101 (G): CA 48.020 48.020 47.366 0.654 RESID 101 (G): H 11.573 11.573 9.254 2.319 RESID 102 (S): N 115.094 115.094 115.553 -0.459 RESID 102 (S): C 176.937 176.937 175.817 1.120 RESID 102 (S): CA 60.434 60.434 61.146 -0.712 RESID 102 (S): CB 61.273 61.273 62.279 -1.006 RESID 102 (S): H 9.196 9.196 8.427 0.769 RESID 103 (D): N 123.328 123.328 123.784 -0.456 RESID 103 (D): C 179.792 179.792 178.067 1.725 RESID 103 (D): CA 56.436 56.436 57.038 -0.601 RESID 103 (D): CB 40.620 40.620 40.383 0.237 RESID 103 (D): H 7.310 7.310 7.352 -0.042 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.516 -3.796 RESID 104 (I): CA 65.307 65.307 64.002 1.305 RESID 104 (I): CB 35.733 35.733 37.434 -1.701 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.247 -5.693 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.637 -1.537 RESID 105 (A): CB 17.583 17.583 19.133 -1.550 RESID 105 (A): H 6.904 6.904 7.551 -0.647 RESID 106 (G): N 102.538 102.538 106.868 -4.330 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.742 -0.816 RESID 106 (G): H 6.898 6.898 7.269 -0.371 RESID 107 (T): N 113.544 113.544 114.899 -1.355 RESID 107 (T): C 177.016 177.016 175.793 1.223 RESID 107 (T): CA 63.516 63.516 64.995 -1.479 RESID 107 (T): CB 68.163 68.163 68.910 -0.747 RESID 107 (T): H 8.163 8.163 7.929 0.234 RESID 108 (T): N 106.573 106.573 111.988 -5.415 RESID 108 (T): C 173.268 173.268 173.980 -0.712 RESID 108 (T): CA 60.605 60.605 61.751 -1.146 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.594 -0.519 RESID 109 (S): N 112.536 112.536 116.141 -3.605 RESID 109 (S): C 174.094 174.094 173.185 0.909 RESID 109 (S): CA 53.701 53.701 57.291 -3.590 RESID 109 (S): CB 65.895 65.895 64.688 1.207 RESID 109 (S): H 7.060 7.060 7.920 -0.860 RESID 110 (T): N 113.004 113.004 116.833 -3.829 RESID 110 (T): C 175.876 175.876 175.452 0.424 RESID 110 (T): CA 59.162 59.162 61.649 -2.487 RESID 110 (T): CB 70.769 70.769 70.223 0.546 RESID 110 (T): H 8.787 8.787 8.331 0.456 RESID 111 (L): N 122.967 122.967 125.680 -2.713 RESID 111 (L): C 178.174 178.174 178.150 0.024 RESID 111 (L): CA 56.860 56.860 58.254 -1.394 RESID 111 (L): CB 39.984 39.984 41.526 -1.542 RESID 111 (L): H 8.741 8.741 8.600 0.141 RESID 112 (Q): N 116.024 116.024 117.809 -1.785 RESID 112 (Q): C 179.694 179.694 177.919 1.775 RESID 112 (Q): CA 59.104 59.104 59.642 -0.538 RESID 112 (Q): CB 26.831 26.831 27.725 -0.894 RESID 112 (Q): H 8.081 8.081 8.730 -0.649 RESID 113 (E): N 121.141 121.141 118.684 2.457 RESID 113 (E): C 177.759 177.759 179.059 -1.300 RESID 113 (E): CA 58.358 58.358 59.337 -0.979 RESID 113 (E): CB 28.283 28.283 28.672 -0.389 RESID 113 (E): H 7.593 7.593 8.475 -0.882 RESID 114 (Q): N 118.198 118.198 119.597 -1.399 RESID 114 (Q): C 178.242 178.242 178.781 -0.539 RESID 114 (Q): CA 59.583 59.583 59.379 0.204 RESID 114 (Q): CB 26.944 26.944 28.927 -1.983 RESID 114 (Q): H 7.933 7.933 8.207 -0.274 RESID 115 (I): N 118.448 118.448 120.045 -1.597 RESID 115 (I): C 179.560 179.560 178.157 1.403 RESID 115 (I): CA 65.155 65.155 64.966 0.189 RESID 115 (I): CB 37.279 37.279 37.741 -0.462 RESID 115 (I): H 8.568 8.568 8.648 -0.080 RESID 116 (G): N 111.302 111.302 107.977 3.325 RESID 116 (G): C 176.050 176.050 176.783 -0.733 RESID 116 (G): CA 46.771 46.771 46.912 -0.141 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.460 -1.584 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.702 1.919 RESID 117 (W): CB 26.857 26.857 29.305 -2.448 RESID 117 (W): H 8.199 8.199 8.045 0.154 RESID 118 (M): N 116.528 116.528 117.691 -1.163 RESID 118 (M): C 177.384 177.384 177.268 0.116 RESID 118 (M): CA 59.275 59.275 58.844 0.430 RESID 118 (M): CB 33.959 33.959 33.052 0.907 RESID 118 (M): H 8.442 8.442 8.351 0.091 RESID 119 (T): N 105.036 105.036 109.401 -4.365 RESID 119 (T): C 173.698 173.698 174.459 -0.761 RESID 119 (T): CA 60.667 60.667 61.493 -0.826 RESID 119 (T): CB 69.513 69.513 69.623 -0.110 RESID 119 (T): H 7.840 7.840 7.845 -0.005 RESID 120 (H): N 123.828 123.828 123.760 0.068 RESID 120 (H): CA 56.865 56.865 57.148 -0.283 RESID 120 (H): CB 28.064 28.064 31.160 -3.096 RESID 120 (H): H 7.160 7.160 7.763 -0.603 RESID 121 (N): N 119.862 119.862 120.580 -0.718 RESID 121 (N): C 172.676 172.676 173.923 -1.247 RESID 121 (N): CA 48.832 48.832 51.200 -2.368 RESID 121 (N): CB 39.097 39.097 38.404 0.693 RESID 121 (N): H 7.310 7.310 7.664 -0.354 RESID 123 (P): C 177.534 177.534 176.292 1.242 RESID 123 (P): CA 63.741 63.741 63.276 0.465 RESID 123 (P): CB 31.775 31.775 32.222 -0.447 RESID 124 (I): N 122.925 122.925 122.358 0.567 RESID 124 (I): C 176.283 176.283 174.702 1.581 RESID 124 (I): CA 58.730 58.730 58.048 0.682 RESID 124 (I): CB 37.233 37.233 38.400 -1.167 RESID 124 (I): H 8.174 8.174 8.554 -0.380 RESID 125 (P): C 176.868 176.868 176.956 -0.088 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.045 -2.263 RESID 126 (V): N 116.272 116.272 119.101 -2.829 RESID 126 (V): C 176.584 176.584 177.222 -0.638 RESID 126 (V): CA 65.369 65.369 65.536 -0.167 RESID 126 (V): CB 29.835 29.835 30.654 -0.819 RESID 126 (V): H 8.968 8.968 8.046 0.922 RESID 127 (G): N 106.453 106.453 108.294 -1.841 RESID 127 (G): C 174.703 174.703 175.632 -0.929 RESID 127 (G): CA 46.759 46.759 47.249 -0.491 RESID 127 (G): H 7.649 7.649 8.360 -0.711 RESID 128 (E): N 121.659 121.659 122.062 -0.403 RESID 128 (E): C 179.564 179.564 178.795 0.769 RESID 128 (E): CA 57.803 57.803 58.977 -1.174 RESID 128 (E): CB 28.427 28.427 29.484 -1.057 RESID 128 (E): H 7.491 7.491 7.574 -0.083 RESID 129 (I): N 121.519 121.519 120.092 1.427 RESID 129 (I): C 176.160 176.160 177.325 -1.165 RESID 129 (I): CA 64.796 64.796 64.970 -0.174 RESID 129 (I): CB 37.048 37.048 37.596 -0.548 RESID 129 (I): H 7.994 7.994 7.946 0.048 RESID 130 (Y): N 117.160 117.160 119.477 -2.317 RESID 130 (Y): C 178.253 178.253 177.095 1.158 RESID 130 (Y): CA 55.169 55.169 59.833 -4.664 RESID 130 (Y): CB 35.832 35.832 37.797 -1.966 RESID 130 (Y): H 7.161 7.161 7.643 -0.482 RESID 131 (K): N 116.788 116.788 119.511 -2.723 RESID 131 (K): C 177.725 177.725 178.564 -0.839 RESID 131 (K): CA 59.987 59.987 59.786 0.201 RESID 131 (K): CB 31.065 31.065 32.176 -1.111 RESID 131 (K): H 7.892 7.892 7.825 0.067 RESID 132 (R): N 118.026 118.026 119.671 -1.645 RESID 132 (R): C 179.174 179.174 178.753 0.421 RESID 132 (R): CA 59.443 59.443 59.588 -0.145 RESID 132 (R): CB 28.352 28.352 30.011 -1.659 RESID 132 (R): H 7.443 7.443 7.780 -0.337 RESID 133 (W): N 122.221 122.221 118.546 3.675 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.964 57.964 58.839 -0.875 RESID 133 (W): CB 28.473 28.473 28.604 -0.131 RESID 133 (W): H 7.838 7.838 7.546 0.292 RESID 134 (I): N 119.651 119.651 120.016 -0.365 RESID 134 (I): C 178.206 178.206 178.264 -0.058 RESID 134 (I): CA 64.967 64.967 65.786 -0.819 RESID 134 (I): CB 36.899 36.899 37.456 -0.557 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.013 1.550 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.746 65.746 65.368 0.378 RESID 135 (I): CB 36.587 36.587 37.691 -1.104 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.920 1.990 RESID 136 (L): C 180.667 180.667 178.846 1.821 RESID 136 (L): CA 58.362 58.362 58.047 0.315 RESID 136 (L): CB 40.278 40.278 41.380 -1.102 RESID 136 (L): H 8.195 8.195 8.223 -0.028 RESID 137 (G): N 108.300 108.300 106.774 1.526 RESID 137 (G): C 175.559 175.559 176.150 -0.591 RESID 137 (G): CA 47.114 47.114 47.167 -0.053 RESID 137 (G): H 8.104 8.104 7.999 0.105 RESID 138 (L): N 123.101 123.101 122.563 0.538 RESID 138 (L): C 178.850 178.850 178.658 0.192 RESID 138 (L): CA 57.568 57.568 57.762 -0.194 RESID 138 (L): CB 40.986 40.986 41.593 -0.607 RESID 138 (L): H 9.333 9.333 8.335 0.998 RESID 139 (N): N 117.852 117.852 117.658 0.194 RESID 139 (N): C 177.742 177.742 177.385 0.357 RESID 139 (N): CA 56.533 56.533 56.538 -0.005 RESID 139 (N): CB 38.540 38.540 38.366 0.174 RESID 139 (N): H 8.600 8.600 8.332 0.268 RESID 140 (K): N 119.693 119.693 120.566 -0.873 RESID 140 (K): C 178.941 178.941 179.101 -0.160 RESID 140 (K): CA 59.532 59.532 58.503 1.029 RESID 140 (K): CB 31.590 31.590 32.020 -0.430 RESID 140 (K): H 7.498 7.498 7.579 -0.081 RESID 141 (I): N 120.496 120.496 120.545 -0.049 RESID 141 (I): C 178.242 178.242 177.648 0.594 RESID 141 (I): CA 64.715 64.715 65.663 -0.948 RESID 141 (I): CB 37.361 37.361 38.145 -0.784 RESID 141 (I): H 7.830 7.830 7.883 -0.053 RESID 142 (V): N 118.907 118.907 120.241 -1.334 RESID 142 (V): C 178.837 178.837 176.868 1.969 RESID 142 (V): CA 65.073 65.073 65.929 -0.856 RESID 142 (V): CB 30.815 30.815 32.027 -1.212 RESID 142 (V): H 8.405 8.405 8.199 0.206 RESID 143 (R): N 118.053 118.053 117.164 0.889 RESID 143 (R): C 177.905 177.905 178.091 -0.186 RESID 143 (R): CA 57.985 57.985 58.623 -0.638 RESID 143 (R): CB 29.022 29.022 30.477 -1.455 RESID 143 (R): H 7.497 7.497 8.003 -0.506 RESID 144 (M): N 117.938 117.938 117.835 0.103 RESID 144 (M): C 177.038 177.038 176.696 0.342 RESID 144 (M): CA 57.002 57.002 57.741 -0.739 RESID 144 (M): CB 31.937 31.937 33.683 -1.746 RESID 144 (M): H 7.794 7.794 7.586 0.208 RESID 145 (Y): N 117.996 117.996 120.252 -2.256 RESID 145 (Y): C 175.823 175.823 175.494 0.329 RESID 145 (Y): CA 58.392 58.392 58.619 -0.227 RESID 145 (Y): CB 38.055 38.055 36.672 1.383 RESID 145 (Y): H 7.957 7.957 7.886 0.071 RESID 146 (S): N 117.703 117.703 121.742 -4.039 RESID 146 (S): CA 55.843 55.843 56.465 -0.622 RESID 146 (S): CB 62.819 62.819 63.406 -0.587 RESID 146 (S): H 7.816 7.816 8.041 -0.225 RESID 147 (P): C 177.307 177.307 176.329 0.978 RESID 147 (P): CA 62.982 62.982 62.981 0.001 RESID 147 (P): CB 31.105 31.105 32.185 -1.080 RESID 148 (T): N 114.189 114.189 112.104 2.085 RESID 148 (T): C 174.384 174.384 174.703 -0.319 RESID 148 (T): CA 61.754 61.754 60.460 1.294 RESID 148 (T): CB 69.126 69.126 70.379 -1.253 RESID 148 (T): H 8.243 8.243 8.094 0.149 RESID 149 (S): N 118.039 118.039 123.837 -5.798 RESID 149 (S): C 176.049 176.049 173.630 2.419 RESID 149 (S): CA 57.084 57.084 57.933 -0.849 RESID 149 (S): CB 63.773 63.773 62.203 1.571 RESID 149 (S): H 8.209 8.209 8.803 -0.594 RESID 150 (I): N 123.218 123.218 118.372 4.846 RESID 150 (I): C 175.838 175.838 176.192 -0.354 RESID 150 (I): CA 61.409 61.409 60.605 0.805 RESID 150 (I): CB 37.304 37.304 38.861 -1.556 RESID 150 (I): H 8.462 8.462 7.862 0.600 RESID 151 (L): N 120.025 120.025 124.008 -3.983 RESID 151 (L): C 177.716 177.716 177.049 0.667 RESID 151 (L): CA 56.064 56.064 57.420 -1.356 RESID 151 (L): CB 40.557 40.557 41.826 -1.269 RESID 151 (L): H 7.571 7.571 8.289 -0.718 RESID 152 (D): N 116.908 116.908 115.191 1.717 RESID 152 (D): C 175.895 175.895 175.677 0.218 RESID 152 (D): CA 53.746 53.746 53.255 0.490 RESID 152 (D): CB 41.286 41.286 40.134 1.152 RESID 152 (D): H 7.630 7.630 8.546 -0.916 RESID 153 (I): N 122.319 122.319 123.898 -1.579 RESID 153 (I): C 173.853 173.853 174.849 -0.996 RESID 153 (I): CA 59.638 59.638 60.886 -1.248 RESID 153 (I): CB 34.747 34.747 35.818 -1.071 RESID 153 (I): H 7.403 7.403 7.442 -0.039 RESID 154 (R): N 124.387 124.387 126.009 -1.622 RESID 154 (R): C 175.827 175.827 175.133 0.694 RESID 154 (R): CA 53.765 53.765 53.945 -0.180 RESID 154 (R): CB 31.680 31.680 32.685 -1.005 RESID 154 (R): H 8.139 8.139 7.898 0.241 RESID 155 (Q): N 127.249 127.249 125.455 1.794 RESID 155 (Q): C 177.138 177.138 176.318 0.820 RESID 155 (Q): CA 55.402 55.402 56.187 -0.785 RESID 155 (Q): CB 26.369 26.369 29.038 -2.669 RESID 155 (Q): H 7.672 7.672 7.674 -0.002 RESID 156 (G): N 116.938 116.938 113.569 3.369 RESID 156 (G): C 173.487 173.487 174.858 -1.371 RESID 156 (G): CA 44.636 44.636 43.399 1.237 RESID 156 (G): H 9.758 9.758 9.050 0.708 RESID 157 (P): C 177.032 177.032 177.328 -0.296 RESID 157 (P): CA 65.230 65.230 64.670 0.560 RESID 157 (P): CB 29.734 29.734 32.146 -2.412 RESID 158 (K): N 115.461 115.461 117.404 -1.943 RESID 158 (K): C 175.647 175.647 175.677 -0.030 RESID 158 (K): CA 53.583 53.583 55.074 -1.490 RESID 158 (K): CB 31.253 31.253 33.043 -1.790 RESID 158 (K): H 8.450 8.450 8.015 0.435 RESID 159 (E): N 126.095 126.095 122.344 3.751 RESID 159 (E): C 174.613 174.613 174.734 -0.121 RESID 159 (E): CA 53.043 53.043 53.686 -0.643 RESID 159 (E): CB 30.960 30.960 30.260 0.700 RESID 159 (E): H 6.953 6.953 7.581 -0.628 RESID 160 (P): C 177.565 177.565 176.962 0.603 RESID 160 (P): CA 62.981 62.981 63.232 -0.251 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 125.213 3.074 RESID 161 (F): C 176.802 176.802 176.885 -0.083 RESID 161 (F): CA 62.535 62.535 62.294 0.241 RESID 161 (F): CB 38.448 38.448 39.726 -1.278 RESID 161 (F): H 9.394 9.394 9.180 0.214 RESID 162 (R): N 116.012 116.012 117.622 -1.610 RESID 162 (R): C 177.306 177.306 177.926 -0.620 RESID 162 (R): CA 59.309 59.309 58.832 0.477 RESID 162 (R): CB 28.973 28.973 28.777 0.196 RESID 162 (R): H 8.971 8.971 8.366 0.605 RESID 163 (D): N 119.311 119.311 120.427 -1.116 RESID 163 (D): C 178.200 178.200 177.382 0.818 RESID 163 (D): CA 56.674 56.674 56.709 -0.035 RESID 163 (D): CB 39.404 39.404 40.749 -1.345 RESID 163 (D): H 6.904 6.904 7.785 -0.881 RESID 164 (Y): N 124.751 124.751 121.837 2.914 RESID 164 (Y): C 175.827 175.827 177.625 -1.798 RESID 164 (Y): CA 59.022 59.022 60.878 -1.856 RESID 164 (Y): CB 37.334 37.334 38.215 -0.881 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.889 1.562 RESID 165 (V): C 177.809 177.809 177.699 0.110 RESID 165 (V): CA 65.890 65.890 66.803 -0.913 RESID 165 (V): CB 30.516 30.516 31.098 -0.582 RESID 165 (V): H 8.199 8.199 7.975 0.224 RESID 166 (D): N 117.911 117.911 119.443 -1.532 RESID 166 (D): C 178.810 178.810 178.579 0.231 RESID 166 (D): CA 57.211 57.211 57.385 -0.174 RESID 166 (D): CB 40.419 40.419 40.596 -0.177 RESID 166 (D): H 7.436 7.436 7.774 -0.338 RESID 167 (R): N 119.417 119.417 119.412 0.005 RESID 167 (R): C 178.956 178.956 178.964 -0.008 RESID 167 (R): CA 59.500 59.500 58.609 0.891 RESID 167 (R): CB 29.748 29.748 29.824 -0.076 RESID 167 (R): H 7.846 7.846 7.901 -0.055 RESID 168 (F): N 124.802 124.802 121.574 3.228 RESID 168 (F): C 177.173 177.173 177.009 0.164 RESID 168 (F): CA 61.738 61.738 61.975 -0.237 RESID 168 (F): CB 38.397 38.397 38.734 -0.337 RESID 168 (F): H 8.937 8.937 8.560 0.377 RESID 169 (Y): N 116.773 116.773 119.596 -2.823 RESID 169 (Y): C 178.933 178.933 177.281 1.652 RESID 169 (Y): CA 62.795 62.795 61.663 1.132 RESID 169 (Y): CB 36.463 36.463 38.575 -2.112 RESID 169 (Y): H 8.588 8.588 8.715 -0.127 RESID 170 (K): N 121.137 121.137 119.499 1.638 RESID 170 (K): C 179.460 179.460 178.887 0.573 RESID 170 (K): CA 59.469 59.469 59.856 -0.387 RESID 170 (K): CB 31.416 31.416 32.304 -0.888 RESID 170 (K): H 8.188 8.188 8.333 -0.145 RESID 171 (T): N 117.164 117.164 116.358 0.806 RESID 171 (T): C 175.757 175.757 176.560 -0.803 RESID 171 (T): CA 65.985 65.985 65.758 0.227 RESID 171 (T): CB 67.866 67.866 68.487 -0.621 RESID 171 (T): H 7.593 7.593 7.881 -0.288 RESID 172 (L): N 122.652 122.652 122.590 0.062 RESID 172 (L): C 178.272 178.272 177.886 0.386 RESID 172 (L): CA 57.093 57.093 57.517 -0.424 RESID 172 (L): CB 41.061 41.061 41.437 -0.376 RESID 172 (L): H 7.822 7.822 8.041 -0.219 RESID 173 (R): N 116.836 116.836 118.266 -1.430 RESID 173 (R): C 177.861 177.861 177.573 0.288 RESID 173 (R): CA 57.454 57.454 58.324 -0.870 RESID 173 (R): CB 28.836 28.836 29.574 -0.738 RESID 173 (R): H 7.868 7.868 7.902 -0.034 RESID 174 (A): N 122.072 122.072 119.613 2.459 RESID 174 (A): C 178.754 178.754 177.279 1.475 RESID 174 (A): CA 53.140 53.140 52.285 0.855 RESID 174 (A): CB 17.696 17.696 19.064 -1.368 RESID 174 (A): H 7.502 7.502 7.263 0.239 RESID 175 (E): N 118.608 118.608 119.417 -0.809 RESID 175 (E): CA 56.862 56.862 55.519 1.343 RESID 175 (E): CB 29.061 29.061 30.592 -1.531 RESID 175 (E): H 7.891 7.891 7.359 0.532 RESID 176 (Q): C 176.010 176.010 174.256 1.754 RESID 176 (Q): CA 55.871 55.871 54.447 1.424 RESID 176 (Q): CB 27.612 27.612 26.958 0.654 RESID 177 (A): N 123.211 123.211 124.462 -1.251 RESID 177 (A): C 177.935 177.935 176.324 1.611 RESID 177 (A): CA 52.492 52.492 50.646 1.846 RESID 177 (A): CB 18.267 18.267 21.466 -3.199 RESID 177 (A): H 7.910 7.910 7.661 0.249 RESID 178 (S): N 114.405 114.405 115.200 -0.795 RESID 178 (S): C 174.829 174.829 176.236 -1.407 RESID 178 (S): CA 57.818 57.818 58.114 -0.296 RESID 178 (S): CB 63.324 63.324 64.654 -1.330 RESID 178 (S): H 8.050 8.050 8.803 -0.753 RESID 179 (Q): N 121.601 121.601 123.658 -2.057 RESID 179 (Q): CA 56.477 56.477 59.664 -3.187 RESID 179 (Q): CB 28.612 28.612 28.622 -0.010 RESID 179 (Q): H 8.387 8.387 8.925 -0.538 RESID 182 (K): C 177.038 177.038 178.728 -1.690 RESID 183 (N): N 119.440 119.440 118.936 0.504 RESID 183 (N): C 175.535 175.535 177.109 -1.574 RESID 183 (N): CA 53.510 53.510 56.077 -2.567 RESID 183 (N): CB 38.063 38.063 38.294 -0.231 RESID 183 (N): H 8.361 8.361 8.332 0.029 RESID 184 (A): N 123.874 123.874 122.145 1.729 RESID 184 (A): C 178.395 178.395 179.475 -1.080 RESID 184 (A): CA 53.252 53.252 55.106 -1.854 RESID 184 (A): CB 18.013 18.013 18.316 -0.303 RESID 184 (A): H 8.113 8.113 7.650 0.463 RESID 185 (A): N 122.374 122.374 121.273 1.101 RESID 185 (A): C 179.011 179.011 179.409 -0.398 RESID 185 (A): CA 52.991 52.991 55.607 -2.616 RESID 185 (A): CB 17.509 17.509 18.470 -0.961 RESID 185 (A): H 8.228 8.228 7.880 0.348 RESID 186 (T): N 114.868 114.868 111.404 3.464 RESID 186 (T): C 175.524 175.524 176.602 -1.078 RESID 186 (T): CA 64.805 64.805 65.922 -1.117 RESID 186 (T): CB 68.599 68.599 68.826 -0.227 RESID 186 (T): H 8.065 8.065 8.029 0.036 RESID 187 (E): N 120.429 120.429 121.092 -0.663 RESID 187 (E): C 177.966 177.966 177.777 0.189 RESID 187 (E): CA 59.121 59.121 58.620 0.501 RESID 187 (E): CB 28.388 28.388 30.297 -1.909 RESID 187 (E): H 8.501 8.501 8.167 0.334 RESID 188 (T): N 113.138 113.138 110.000 3.138 RESID 188 (T): C 176.432 176.432 175.884 0.548 RESID 188 (T): CA 64.518 64.518 63.372 1.146 RESID 188 (T): CB 68.412 68.412 70.469 -2.057 RESID 188 (T): H 7.655 7.655 8.192 -0.537 RESID 189 (L): N 123.675 123.675 124.843 -1.168 RESID 189 (L): C 177.464 177.464 177.727 -0.263 RESID 189 (L): CA 57.020 57.020 57.913 -0.893 RESID 189 (L): CB 41.061 41.061 41.737 -0.676 RESID 189 (L): H 7.774 7.774 7.793 -0.019 RESID 190 (L): N 119.986 119.986 119.382 0.604 RESID 190 (L): C 180.380 180.380 177.883 2.497 RESID 190 (L): CA 57.020 57.020 57.346 -0.326 RESID 190 (L): CB 40.622 40.622 41.248 -0.626 RESID 190 (L): H 7.555 7.555 7.637 -0.082 RESID 191 (V): N 117.204 117.204 114.646 2.558 RESID 191 (V): C 177.419 177.419 178.820 -1.401 RESID 191 (V): CA 65.633 65.633 65.386 0.247 RESID 191 (V): CB 30.956 30.956 31.705 -0.749 RESID 191 (V): H 7.362 7.362 7.447 -0.085 RESID 192 (Q): N 117.410 117.410 121.339 -3.929 RESID 192 (Q): C 177.688 177.688 177.710 -0.022 RESID 192 (Q): CA 58.390 58.390 58.561 -0.171 RESID 192 (Q): CB 27.993 27.993 28.624 -0.631 RESID 192 (Q): H 7.833 7.833 8.574 -0.741 RESID 193 (N): N 115.828 115.828 115.251 0.577 RESID 193 (N): C 174.885 174.885 173.963 0.922 RESID 193 (N): CA 52.412 52.412 52.780 -0.368 RESID 193 (N): CB 37.762 37.762 39.195 -1.433 RESID 193 (N): H 7.754 7.754 8.440 -0.686 RESID 194 (A): N 124.973 124.973 122.634 2.339 RESID 194 (A): C 175.707 175.707 176.802 -1.095 RESID 194 (A): CA 51.299 51.299 51.934 -0.634 RESID 194 (A): CB 17.899 17.899 19.627 -1.728 RESID 194 (A): H 7.223 7.223 7.472 -0.249 RESID 195 (N): N 119.681 119.681 119.686 -0.005 RESID 195 (N): C 172.979 172.979 175.354 -2.375 RESID 195 (N): CA 50.977 50.977 52.176 -1.199 RESID 195 (N): CB 34.826 34.826 37.581 -2.755 RESID 195 (N): H 8.998 8.998 8.245 0.753 RESID 196 (P): C 178.957 178.957 178.182 0.775 RESID 196 (P): CA 66.313 66.313 66.055 0.258 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.390 -0.418 RESID 197 (D): C 179.114 179.114 178.325 0.789 RESID 197 (D): CA 56.882 56.882 56.285 0.597 RESID 197 (D): CB 40.323 40.323 40.723 -0.400 RESID 197 (D): H 7.626 7.626 9.003 -1.377 RESID 198 (C): N 116.920 116.920 120.065 -3.145 RESID 198 (C): C 176.548 176.548 176.003 0.545 RESID 198 (C): CA 63.112 63.112 61.557 1.555 RESID 198 (C): CB 27.065 27.065 27.713 -0.648 RESID 198 (C): H 8.484 8.484 8.177 0.307 RESID 199 (K): N 122.047 122.047 121.155 0.892 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.384 -1.010 RESID 199 (K): H 9.403 9.403 8.597 0.806 RESID 200 (T): N 113.368 113.368 112.650 0.718 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.431 -1.259 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.435 -0.449 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.416 0.948 RESID 203 (K): C 178.347 178.347 177.104 1.243 RESID 203 (K): CA 58.297 58.297 57.906 0.391 RESID 203 (K): CB 30.704 30.704 32.572 -1.868 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.030 -0.521 RESID 204 (A): C 178.811 178.811 177.607 1.204 RESID 204 (A): CA 52.929 52.929 51.779 1.150 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.437 -1.871 RESID 205 (L): C 178.468 178.468 177.427 1.041 RESID 205 (L): CA 55.890 55.890 54.344 1.546 RESID 205 (L): CB 41.396 41.396 42.411 -1.015 RESID 205 (L): H 7.325 7.325 7.242 0.083 RESID 206 (G): N 104.977 104.977 107.438 -2.461 RESID 206 (G): C 171.732 171.732 174.925 -3.193 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.392 7.392 8.432 -1.040 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.966 3.024 RESID 208 (G): C 174.548 174.548 173.567 0.981 RESID 208 (G): CA 44.911 44.911 44.437 0.474 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 125.158 -1.487 RESID 209 (A): C 177.737 177.737 177.441 0.296 RESID 209 (A): CA 52.003 52.003 52.448 -0.445 RESID 209 (A): CB 18.649 18.649 19.383 -0.734 RESID 209 (A): H 7.060 7.060 7.824 -0.764 RESID 210 (T): N 113.573 113.573 119.707 -6.134 RESID 210 (T): C 175.876 175.876 175.938 -0.062 RESID 210 (T): CA 59.969 59.969 61.445 -1.476 RESID 210 (T): CB 70.921 70.921 70.043 0.878 RESID 210 (T): H 8.509 8.509 8.939 -0.430 RESID 211 (L): N 122.818 122.818 125.732 -2.914 RESID 211 (L): C 179.156 179.156 178.337 0.819 RESID 211 (L): CA 57.717 57.717 58.403 -0.686 RESID 211 (L): CB 40.094 40.094 41.504 -1.410 RESID 211 (L): H 8.808 8.808 8.730 0.078 RESID 212 (E): N 117.954 117.954 118.417 -0.463 RESID 212 (E): C 179.562 179.562 178.997 0.565 RESID 212 (E): CA 59.912 59.912 60.104 -0.192 RESID 212 (E): CB 28.175 28.175 28.841 -0.666 RESID 212 (E): H 8.486 8.486 8.948 -0.462 RESID 213 (E): N 120.923 120.923 119.171 1.752 RESID 213 (E): C 180.145 180.145 179.221 0.924 RESID 213 (E): CA 59.008 59.008 59.347 -0.339 RESID 213 (E): CB 28.702 28.702 29.329 -0.627 RESID 213 (E): H 7.686 7.686 7.446 0.240 RESID 214 (M): N 120.367 120.367 119.090 1.277 RESID 214 (M): C 177.479 177.479 178.406 -0.927 RESID 214 (M): CA 59.799 59.799 59.768 0.031 RESID 214 (M): CB 32.189 32.189 32.687 -0.498 RESID 214 (M): H 8.438 8.438 8.439 -0.001 RESID 215 (M): N 117.265 117.265 119.347 -2.082 RESID 215 (M): C 179.727 179.727 178.176 1.551 RESID 215 (M): CA 58.940 58.940 58.455 0.485 RESID 215 (M): CB 31.807 31.807 32.056 -0.249 RESID 215 (M): H 8.680 8.680 8.402 0.278 RESID 216 (T): N 117.065 117.065 114.946 2.119 RESID 216 (T): C 176.723 176.723 177.051 -0.328 RESID 216 (T): CA 66.075 66.075 66.567 -0.492 RESID 216 (T): CB 68.120 68.120 68.781 -0.661 RESID 216 (T): H 8.238 8.238 8.039 0.199 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.602 0.996 RESID 217 (A): CA 54.428 54.428 54.427 0.001 RESID 217 (A): CB 18.026 18.026 18.532 -0.506 RESID 217 (A): H 7.900 7.900 8.177 -0.277 RESID 218 (C): N 111.318 111.318 116.303 -4.985 RESID 218 (C): C 175.569 175.569 174.062 1.507 RESID 218 (C): CA 59.945 59.945 57.876 2.069 RESID 218 (C): CB 27.627 27.627 28.201 -0.574 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.561 0.988 RESID 219 (Q): C 176.515 176.515 176.230 0.285 RESID 219 (Q): CA 57.863 57.863 57.340 0.523 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.437 7.437 7.416 0.021 RESID 220 (G): N 110.115 110.115 113.863 -3.748 RESID 220 (G): C 174.546 174.546 173.900 0.646 RESID 220 (G): CA 44.931 44.931 45.463 -0.532 RESID 220 (G): H 8.555 8.555 8.691 -0.136 N HA C CA CB H RESID 3 (V): -0.392 ----- -0.279 -1.824 -2.149 -0.101 RESID 4 (Q): 0.813 ----- 0.992 0.128 -0.837 -0.264 RESID 5 (N): 0.989 ----- 0.031 -3.448 -0.899 0.027 RESID 6 (L): -3.497 ----- 0.889 -0.202 -1.541 -0.499 RESID 7 (Q): -0.906 ----- 0.325 0.152 -1.199 -0.851 RESID 8 (G): 1.272 ----- 0.249 -0.056 ----- 0.411 RESID 9 (Q): 1.258 ----- -0.369 -1.284 -0.531 -0.161 RESID 10 (M): -1.473 ----- -0.126 -0.603 -0.729 -0.225 RESID 11 (V): -3.592 ----- -0.063 0.262 -1.639 0.048 RESID 12 (H): -1.292 ----- ----- 0.738 0.957 0.142 RESID 13 (Q): -0.856 ----- -0.050 -0.457 0.587 0.172 RESID 14 (A): -2.972 ----- 0.107 -0.581 -1.599 -0.132 RESID 15 (I): -0.347 ----- -1.869 -0.255 -0.677 -0.277 RESID 16 (S): 1.209 ----- -0.013 -0.871 -1.179 -0.026 RESID 17 (P): ----- ----- 0.795 -0.458 -0.649 ----- RESID 18 (R): -0.728 ----- 1.227 0.010 -0.505 0.239 RESID 19 (T): 1.868 ----- -0.871 -1.171 -0.757 0.250 RESID 20 (L): 0.036 ----- -0.277 -0.774 -1.270 -0.458 RESID 21 (N): -1.271 ----- -0.107 -0.904 -0.547 0.181 RESID 22 (A): -1.224 ----- ----- -0.690 -0.717 -0.341 RESID 23 (W): ----- ----- -2.205 -2.085 -0.541 ----- RESID 24 (V): 0.070 ----- 0.425 0.011 -0.546 0.089 RESID 25 (K): -3.464 ----- 0.047 -1.035 -1.542 0.177 RESID 26 (V): ----- ----- -0.373 -1.175 ----- ----- RESID 27 (V): 1.663 ----- 1.250 -0.835 -0.906 -0.143 RESID 28 (E): 1.022 ----- -0.637 -0.512 -0.546 0.602 RESID 29 (E): -2.173 ----- -0.390 -0.095 -0.360 -0.037 RESID 30 (K): -4.144 ----- 0.940 0.871 1.525 -0.015 RESID 31 (A): 0.011 ----- -3.135 -2.162 -1.979 0.348 RESID 32 (F): -0.635 ----- 0.585 2.944 -1.582 -0.693 RESID 33 (S): -5.118 ----- -1.050 -0.228 0.323 -0.316 RESID 34 (P): ----- ----- 0.217 0.370 -0.977 ----- RESID 35 (E): 0.523 ----- -1.156 -0.646 0.304 -0.227 RESID 36 (V): -2.524 ----- -1.158 -1.506 -0.527 0.176 RESID 37 (I): -0.938 ----- 0.409 0.031 -1.433 -0.077 RESID 38 (P): ----- ----- 1.349 -1.046 -1.757 ----- RESID 39 (M): -0.778 ----- -1.092 0.011 -0.736 -0.584 RESID 40 (F): -0.115 ----- 1.443 -0.194 -1.239 -0.138 RESID 41 (S): 0.230 ----- 0.347 1.132 ----- 0.322 RESID 42 (A): -0.288 ----- 0.119 -0.282 -1.456 0.276 RESID 44 (S): 0.268 ----- 0.551 -0.053 -0.269 -0.197 RESID 45 (E): 1.948 ----- 0.561 0.206 -1.245 -0.174 RESID 46 (G): 3.530 ----- 0.566 0.178 ----- 0.638 RESID 47 (A): -4.623 ----- 1.214 0.666 -0.172 -0.086 RESID 48 (T): -6.623 ----- -0.115 -0.682 0.561 0.639 RESID 49 (P): ----- ----- -1.504 0.419 -1.932 ----- RESID 50 (Q): -1.006 ----- 0.988 0.663 0.124 -0.069 RESID 51 (D): -0.043 ----- -0.811 -0.114 0.150 0.186 RESID 52 (L): 0.402 ----- -0.020 -0.395 -2.292 -0.273 RESID 53 (N): 0.721 ----- 0.512 -0.120 -1.769 0.217 RESID 54 (T): 2.169 ----- 0.247 -0.102 -1.198 0.359 RESID 55 (M): 0.095 ----- 0.093 0.380 -0.439 -0.075 RESID 56 (L): 0.049 ----- -0.112 -0.484 -1.187 0.474 RESID 57 (N): -1.011 ----- -0.239 -1.555 -1.165 -0.182 RESID 58 (T): -3.269 ----- -0.968 -1.623 -0.150 -0.345 RESID 59 (V): 5.066 ----- -0.987 2.063 -1.262 -0.199 RESID 60 (G): 2.650 ----- -0.838 -2.358 ----- 0.642 RESID 61 (G): 0.507 ----- -1.470 -1.083 ----- -0.177 RESID 62 (H): -2.693 ----- ----- -1.210 0.697 0.426 RESID 63 (Q): -5.051 ----- 1.096 0.281 -1.488 0.418 RESID 64 (A): 0.300 ----- 1.420 -0.652 -1.384 0.069 RESID 65 (A): 0.834 ----- -0.108 -0.388 -0.758 -0.120 RESID 66 (M): -3.042 ----- 1.379 -2.794 -2.899 -0.161 RESID 67 (Q): 1.246 ----- 0.168 -0.785 -1.952 -0.083 RESID 68 (M): 0.985 ----- 0.720 0.700 -0.180 -0.206 RESID 69 (L): 3.189 ----- -0.489 0.493 -0.443 -0.205 RESID 70 (K): -0.679 ----- 0.142 -0.861 -1.466 -0.055 RESID 71 (E): 1.286 ----- 0.110 -0.086 -0.822 0.223 RESID 72 (T): 0.338 ----- -0.535 -0.406 -0.591 0.061 RESID 73 (I): 0.920 ----- -0.747 -0.715 -0.885 -0.257 RESID 74 (N): -0.696 ----- 1.205 -0.967 -1.328 -0.367 RESID 75 (E): 2.094 ----- 0.786 -0.620 -1.049 0.055 RESID 76 (E): 2.128 ----- 0.957 -0.660 -2.291 -0.012 RESID 77 (A): 3.020 ----- -0.700 -0.439 -1.346 0.303 RESID 78 (A): -0.503 ----- 1.119 -0.411 -1.476 -0.245 RESID 79 (E): 1.980 ----- 0.120 -0.894 -1.270 -0.040 RESID 80 (W): -1.393 ----- 1.713 0.576 -0.783 -0.444 RESID 81 (D): 1.035 ----- 0.189 0.240 -1.429 -0.017 RESID 82 (R): 2.339 ----- -0.448 0.509 -0.438 0.374 RESID 83 (L): -0.555 ----- -0.436 -1.738 -0.804 -0.166 RESID 84 (H): 1.687 ----- ----- -0.036 -2.205 -0.093 RESID 85 (P): ----- ----- 0.357 0.212 -1.263 ----- RESID 86 (V): 1.042 ----- 0.943 -0.930 -0.283 -0.132 RESID 87 (H): -0.090 ----- ----- -0.244 -1.752 0.242 RESID 88 (A): 0.172 ----- -0.805 -0.783 -0.718 -0.229 RESID 89 (G): -0.494 ----- -1.444 -0.296 ----- -0.385 RESID 90 (P): ----- ----- 0.749 0.007 -1.270 ----- RESID 91 (I): 0.110 ----- -0.330 -0.019 -0.193 0.042 RESID 92 (A): 0.182 ----- -1.896 -0.864 -1.448 -0.100 RESID 93 (P): ----- ----- 0.999 -0.888 -1.248 ----- RESID 94 (G): 8.540 ----- 0.376 -0.049 ----- 0.461 RESID 95 (Q): 1.558 ----- 0.037 0.004 -2.260 -0.111 RESID 96 (M): 1.342 ----- 0.612 0.062 -1.588 0.039 RESID 97 (R): -3.057 ----- -1.006 -1.809 -2.333 0.096 RESID 98 (E): -1.475 ----- -0.544 -0.996 -0.917 -0.097 RESID 99 (P): ----- ----- 0.768 0.194 ----- ----- RESID 100 (R): 1.633 ----- 0.016 -2.361 -2.132 1.015 RESID 101 (G): 7.889 ----- -0.009 0.654 ----- 2.319 RESID 102 (S): -0.459 ----- 1.120 -0.712 -1.006 0.769 RESID 103 (D): -0.456 ----- 1.725 -0.601 0.237 -0.042 RESID 104 (I): 7.074 ----- -3.796 1.305 -1.701 -0.071 RESID 105 (A): -5.693 ----- -0.327 -1.537 -1.550 -0.647 RESID 106 (G): -4.330 ----- -1.769 -0.816 ----- -0.371 RESID 107 (T): -1.355 ----- 1.223 -1.479 -0.747 0.234 RESID 108 (T): -5.415 ----- -0.712 -1.146 -0.908 -0.519 RESID 109 (S): -3.605 ----- 0.909 -3.590 1.207 -0.860 RESID 110 (T): -3.829 ----- 0.424 -2.487 0.546 0.456 RESID 111 (L): -2.713 ----- 0.024 -1.394 -1.542 0.141 RESID 112 (Q): -1.785 ----- 1.775 -0.538 -0.894 -0.649 RESID 113 (E): 2.457 ----- -1.300 -0.979 -0.389 -0.882 RESID 114 (Q): -1.399 ----- -0.539 0.204 -1.983 -0.274 RESID 115 (I): -1.597 ----- 1.403 0.189 -0.462 -0.080 RESID 116 (G): 3.325 ----- -0.733 -0.141 ----- -0.123 RESID 117 (W): -1.584 ----- 0.698 1.919 -2.448 0.154 RESID 118 (M): -1.163 ----- 0.116 0.430 0.907 0.091 RESID 119 (T): -4.365 ----- -0.761 -0.826 -0.110 -0.005 RESID 120 (H): 0.068 ----- ----- -0.283 -3.096 -0.603 RESID 121 (N): -0.718 ----- -1.247 -2.368 0.693 -0.354 RESID 123 (P): ----- ----- 1.242 0.465 -0.447 ----- RESID 124 (I): 0.567 ----- 1.581 0.682 -1.167 -0.380 RESID 125 (P): ----- ----- -0.088 0.382 -2.263 ----- RESID 126 (V): -2.829 ----- -0.638 -0.167 -0.819 0.922 RESID 127 (G): -1.841 ----- -0.929 -0.491 ----- -0.711 RESID 128 (E): -0.403 ----- 0.769 -1.174 -1.057 -0.083 RESID 129 (I): 1.427 ----- -1.165 -0.174 -0.548 0.048 RESID 130 (Y): -2.317 ----- 1.158 -4.664 -1.966 -0.482 RESID 131 (K): -2.723 ----- -0.839 0.201 -1.111 0.067 RESID 132 (R): -1.645 ----- 0.421 -0.145 -1.659 -0.337 RESID 133 (W): 3.675 ----- -0.528 -0.875 -0.131 0.292 RESID 134 (I): -0.365 ----- -0.058 -0.819 -0.557 0.442 RESID 135 (I): 1.550 ----- 0.371 0.378 -1.104 0.596 RESID 136 (L): 1.990 ----- 1.821 0.315 -1.102 -0.028 RESID 137 (G): 1.526 ----- -0.591 -0.053 ----- 0.105 RESID 138 (L): 0.538 ----- 0.192 -0.194 -0.607 0.998 RESID 139 (N): 0.194 ----- 0.357 -0.005 0.174 0.268 RESID 140 (K): -0.873 ----- -0.160 1.029 -0.430 -0.081 RESID 141 (I): -0.049 ----- 0.594 -0.948 -0.784 -0.053 RESID 142 (V): -1.334 ----- 1.969 -0.856 -1.212 0.206 RESID 143 (R): 0.889 ----- -0.186 -0.638 -1.455 -0.506 RESID 144 (M): 0.103 ----- 0.342 -0.739 -1.746 0.208 RESID 145 (Y): -2.256 ----- 0.329 -0.227 1.383 0.071 RESID 146 (S): -4.039 ----- ----- -0.622 -0.587 -0.225 RESID 147 (P): ----- ----- 0.978 0.001 -1.080 ----- RESID 148 (T): 2.085 ----- -0.319 1.294 -1.253 0.149 RESID 149 (S): -5.798 ----- 2.419 -0.849 1.571 -0.594 RESID 150 (I): 4.846 ----- -0.354 0.805 -1.556 0.600 RESID 151 (L): -3.983 ----- 0.667 -1.356 -1.269 -0.718 RESID 152 (D): 1.717 ----- 0.218 0.490 1.152 -0.916 RESID 153 (I): -1.579 ----- -0.996 -1.248 -1.071 -0.039 RESID 154 (R): -1.622 ----- 0.694 -0.180 -1.005 0.241 RESID 155 (Q): 1.794 ----- 0.820 -0.785 -2.669 -0.002 RESID 156 (G): 3.369 ----- -1.371 1.237 ----- 0.708 RESID 157 (P): ----- ----- -0.296 0.560 -2.412 ----- RESID 158 (K): -1.943 ----- -0.030 -1.490 -1.790 0.435 RESID 159 (E): 3.751 ----- -0.121 -0.643 0.700 -0.628 RESID 160 (P): ----- ----- 0.603 -0.251 -0.571 ----- RESID 161 (F): 3.074 ----- -0.083 0.241 -1.278 0.214 RESID 162 (R): -1.610 ----- -0.620 0.477 0.196 0.605 RESID 163 (D): -1.116 ----- 0.818 -0.035 -1.345 -0.881 RESID 164 (Y): 2.914 ----- -1.798 -1.856 -0.881 -0.080 RESID 165 (V): 1.562 ----- 0.110 -0.913 -0.582 0.224 RESID 166 (D): -1.532 ----- 0.231 -0.174 -0.177 -0.338 RESID 167 (R): 0.005 ----- -0.008 0.891 -0.076 -0.055 RESID 168 (F): 3.228 ----- 0.164 -0.237 -0.337 0.377 RESID 169 (Y): -2.823 ----- 1.652 1.132 -2.112 -0.127 RESID 170 (K): 1.638 ----- 0.573 -0.387 -0.888 -0.145 RESID 171 (T): 0.806 ----- -0.803 0.227 -0.621 -0.288 RESID 172 (L): 0.062 ----- 0.386 -0.424 -0.376 -0.219 RESID 173 (R): -1.430 ----- 0.288 -0.870 -0.738 -0.034 RESID 174 (A): 2.459 ----- 1.475 0.855 -1.368 0.239 RESID 175 (E): -0.809 ----- ----- 1.343 -1.531 0.532 RESID 176 (Q): ----- ----- 1.754 1.424 0.654 ----- RESID 177 (A): -1.251 ----- 1.611 1.846 -3.199 0.249 RESID 178 (S): -0.795 ----- -1.407 -0.296 -1.330 -0.753 RESID 179 (Q): -2.057 ----- ----- -3.187 -0.010 -0.538 RESID 182 (K): ----- ----- -1.690 ----- ----- ----- RESID 183 (N): 0.504 ----- -1.574 -2.567 -0.231 0.029 RESID 184 (A): 1.729 ----- -1.080 -1.854 -0.303 0.463 RESID 185 (A): 1.101 ----- -0.398 -2.616 -0.961 0.348 RESID 186 (T): 3.464 ----- -1.078 -1.117 -0.227 0.036 RESID 187 (E): -0.663 ----- 0.189 0.501 -1.909 0.334 RESID 188 (T): 3.138 ----- 0.548 1.146 -2.057 -0.537 RESID 189 (L): -1.168 ----- -0.263 -0.893 -0.676 -0.019 RESID 190 (L): 0.604 ----- 2.497 -0.326 -0.626 -0.082 RESID 191 (V): 2.558 ----- -1.401 0.247 -0.749 -0.085 RESID 192 (Q): -3.929 ----- -0.022 -0.171 -0.631 -0.741 RESID 193 (N): 0.577 ----- 0.922 -0.368 -1.433 -0.686 RESID 194 (A): 2.339 ----- -1.095 -0.634 -1.728 -0.249 RESID 195 (N): -0.005 ----- -2.375 -1.199 -2.755 0.753 RESID 196 (P): ----- ----- 0.775 0.258 -0.611 ----- RESID 197 (D): -0.418 ----- 0.789 0.597 -0.400 -1.377 RESID 198 (C): -3.145 ----- 0.545 1.555 -0.648 0.307 RESID 199 (K): 0.892 ----- -0.462 0.854 -1.010 0.806 RESID 200 (T): 0.718 ----- -0.139 0.454 -0.107 -0.187 RESID 201 (I): 0.997 ----- 0.118 -0.003 -0.586 -0.341 RESID 202 (L): -1.259 ----- 1.685 -0.627 -0.449 -0.082 RESID 203 (K): 0.948 ----- 1.243 0.391 -1.868 -0.048 RESID 204 (A): -0.521 ----- 1.204 1.150 -1.832 -0.344 RESID 205 (L): -1.871 ----- 1.041 1.546 -1.015 0.083 RESID 206 (G): -2.461 ----- -3.193 -0.416 ----- -1.040 RESID 207 (P): ----- ----- 0.508 -0.900 -1.159 ----- RESID 208 (G): 3.024 ----- 0.981 0.474 ----- 0.371 RESID 209 (A): -1.487 ----- 0.296 -0.445 -0.734 -0.764 RESID 210 (T): -6.134 ----- -0.062 -1.476 0.878 -0.430 RESID 211 (L): -2.914 ----- 0.819 -0.686 -1.410 0.078 RESID 212 (E): -0.463 ----- 0.565 -0.192 -0.666 -0.462 RESID 213 (E): 1.752 ----- 0.924 -0.339 -0.627 0.240 RESID 214 (M): 1.277 ----- -0.927 0.031 -0.498 -0.001 RESID 215 (M): -2.082 ----- 1.551 0.485 -0.249 0.278 RESID 216 (T): 2.119 ----- -0.328 -0.492 -0.661 0.199 RESID 217 (A): -1.281 ----- 0.996 0.001 -0.506 -0.277 RESID 218 (C): -4.985 ----- 1.507 2.069 -0.574 -0.343 RESID 219 (Q): 0.988 ----- 0.285 0.523 -1.237 0.021 RESID 220 (G): -3.748 ----- 0.646 -0.532 ----- -0.136 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 196 Average Difference: 0.187 +/- 2.471 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 206 Average Difference: -0.083 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 214 Average Difference: 0.343 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 196 Average Difference: 0.920 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 196 Average Difference: 0.027 +/- 0.435 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.973 4.818 RESID 2 (I): C 175.063 175.063 174.598 0.465 RESID 2 (I): CA 60.065 60.065 59.676 0.389 RESID 2 (I): CB 36.867 36.867 41.263 -4.396 RESID 2 (I): H 8.831 8.831 7.987 0.844 RESID 3 (V): N 123.354 123.354 123.560 -0.206 RESID 3 (V): C 173.617 173.617 173.903 -0.286 RESID 3 (V): CA 58.823 58.823 60.630 -1.807 RESID 3 (V): CB 34.329 34.329 36.424 -2.095 RESID 3 (V): H 8.860 8.860 9.025 -0.165 RESID 4 (Q): N 122.481 122.481 122.073 0.408 RESID 4 (Q): C 176.888 176.888 175.644 1.244 RESID 4 (Q): CA 54.550 54.550 54.612 -0.062 RESID 4 (Q): CB 29.830 29.830 30.749 -0.919 RESID 4 (Q): H 8.296 8.296 8.517 -0.221 RESID 5 (N): N 124.947 124.947 123.027 1.920 RESID 5 (N): C 177.119 177.119 177.382 -0.263 RESID 5 (N): CA 50.735 50.735 53.671 -2.936 RESID 5 (N): CB 38.044 38.044 39.548 -1.504 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.172 -4.989 RESID 6 (L): C 178.117 178.117 176.762 1.355 RESID 6 (L): CA 56.988 56.988 57.081 -0.093 RESID 6 (L): CB 40.486 40.486 42.086 -1.600 RESID 6 (L): H 8.105 8.105 8.679 -0.574 RESID 7 (Q): N 116.388 116.388 117.617 -1.229 RESID 7 (Q): C 176.227 176.227 176.256 -0.029 RESID 7 (Q): CA 55.791 55.791 55.621 0.170 RESID 7 (Q): CB 27.704 27.704 28.315 -0.611 RESID 7 (Q): H 7.501 7.501 8.177 -0.676 RESID 8 (G): N 108.183 108.183 107.161 1.022 RESID 8 (G): C 174.173 174.173 173.863 0.310 RESID 8 (G): CA 45.064 45.064 45.238 -0.174 RESID 8 (G): H 8.026 8.026 7.664 0.362 RESID 9 (Q): N 120.487 120.487 119.040 1.447 RESID 9 (Q): C 175.131 175.131 175.563 -0.432 RESID 9 (Q): CA 53.886 53.886 54.998 -1.112 RESID 9 (Q): CB 28.735 28.735 29.182 -0.447 RESID 9 (Q): H 7.851 7.851 8.015 -0.164 RESID 10 (M): N 121.210 121.210 123.132 -1.922 RESID 10 (M): C 175.932 175.932 176.342 -0.410 RESID 10 (M): CA 53.785 53.785 54.298 -0.513 RESID 10 (M): CB 30.347 30.347 31.029 -0.682 RESID 10 (M): H 8.400 8.400 8.622 -0.222 RESID 11 (V): N 120.416 120.416 116.670 3.746 RESID 11 (V): C 174.205 174.205 173.824 0.381 RESID 11 (V): CA 59.235 59.235 58.489 0.746 RESID 11 (V): CB 34.596 34.596 34.983 -0.387 RESID 11 (V): H 9.040 9.040 8.976 0.064 RESID 12 (H): N 121.909 121.909 122.155 -0.246 RESID 12 (H): CA 56.870 56.870 55.925 0.945 RESID 12 (H): CB 31.668 31.668 30.948 0.720 RESID 12 (H): H 8.642 8.642 8.654 -0.012 RESID 13 (Q): N 126.082 126.082 127.000 -0.918 RESID 13 (Q): C 173.720 173.720 174.019 -0.299 RESID 13 (Q): CA 53.626 53.626 54.118 -0.492 RESID 13 (Q): CB 31.475 31.475 30.753 0.722 RESID 13 (Q): H 7.896 7.896 7.735 0.161 RESID 14 (A): N 125.781 125.781 126.798 -1.017 RESID 14 (A): C 178.131 178.131 177.834 0.297 RESID 14 (A): CA 51.739 51.739 52.198 -0.459 RESID 14 (A): CB 18.009 18.009 19.670 -1.661 RESID 14 (A): H 8.247 8.247 8.281 -0.034 RESID 15 (I): N 121.877 121.877 122.979 -1.102 RESID 15 (I): C 174.650 174.650 176.453 -1.803 RESID 15 (I): CA 61.603 61.603 61.795 -0.192 RESID 15 (I): CB 37.613 37.613 38.175 -0.562 RESID 15 (I): H 8.202 8.202 8.523 -0.321 RESID 16 (S): N 123.697 123.697 123.007 0.690 RESID 16 (S): C 174.298 174.298 174.287 0.011 RESID 16 (S): CA 55.836 55.836 57.650 -1.814 RESID 16 (S): CB 63.057 63.057 63.396 -0.339 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.425 0.402 RESID 17 (P): CA 64.869 64.869 65.552 -0.683 RESID 17 (P): CB 31.142 31.142 32.008 -0.866 RESID 18 (R): N 116.504 116.504 117.187 -0.683 RESID 18 (R): C 179.351 179.351 178.177 1.174 RESID 18 (R): CA 58.833 58.833 59.425 -0.592 RESID 18 (R): CB 28.926 28.926 29.974 -1.048 RESID 18 (R): H 7.897 7.897 8.571 -0.674 RESID 19 (T): N 119.908 119.908 117.771 2.137 RESID 19 (T): C 175.817 175.817 176.731 -0.914 RESID 19 (T): CA 65.762 65.762 66.677 -0.915 RESID 19 (T): CB 67.762 67.762 68.419 -0.657 RESID 19 (T): H 7.618 7.618 7.337 0.281 RESID 20 (L): N 121.346 121.346 122.378 -1.032 RESID 20 (L): C 178.591 178.591 179.263 -0.672 RESID 20 (L): CA 57.830 57.830 58.405 -0.575 RESID 20 (L): CB 40.426 40.426 41.653 -1.227 RESID 20 (L): H 7.956 7.956 8.598 -0.642 RESID 21 (N): N 116.331 116.331 117.483 -1.152 RESID 21 (N): C 177.526 177.526 177.451 0.075 RESID 21 (N): CA 55.679 55.679 56.475 -0.796 RESID 21 (N): CB 37.657 37.657 38.816 -1.159 RESID 21 (N): H 8.517 8.517 8.298 0.219 RESID 22 (A): N 122.526 122.526 123.513 -0.987 RESID 22 (A): CA 54.428 54.428 55.185 -0.757 RESID 22 (A): CB 17.409 17.409 18.028 -0.619 RESID 22 (A): H 7.702 7.702 7.982 -0.280 RESID 23 (W): C 175.906 175.906 178.099 -2.193 RESID 23 (W): CA 58.122 58.122 60.130 -2.009 RESID 23 (W): CB 29.341 29.341 29.892 -0.551 RESID 24 (V): N 118.480 118.480 118.341 0.139 RESID 24 (V): C 178.306 178.306 177.847 0.459 RESID 24 (V): CA 66.097 66.097 66.080 0.017 RESID 24 (V): CB 30.675 30.675 31.197 -0.522 RESID 24 (V): H 8.221 8.221 8.106 0.115 RESID 25 (K): N 118.035 118.035 121.504 -3.469 RESID 25 (K): C 178.704 178.704 178.635 0.069 RESID 25 (K): CA 58.386 58.386 59.433 -1.047 RESID 25 (K): CB 30.792 30.792 32.340 -1.548 RESID 25 (K): H 7.698 7.698 7.511 0.187 RESID 26 (V): C 177.469 177.469 178.010 -0.541 RESID 26 (V): CA 65.601 65.601 66.628 -1.027 RESID 27 (V): N 120.533 120.533 118.854 1.679 RESID 27 (V): C 179.017 179.017 177.698 1.319 RESID 27 (V): CA 65.302 65.302 66.087 -0.785 RESID 27 (V): CB 29.846 29.846 30.687 -0.841 RESID 27 (V): H 7.246 7.246 7.365 -0.119 RESID 28 (E): N 119.999 119.999 119.285 0.714 RESID 28 (E): C 178.548 178.548 179.322 -0.774 RESID 28 (E): CA 58.829 58.829 59.358 -0.529 RESID 28 (E): CB 28.996 28.996 29.546 -0.549 RESID 28 (E): H 8.163 8.163 7.587 0.576 RESID 29 (E): N 116.358 116.358 118.278 -1.920 RESID 29 (E): C 178.425 178.425 178.646 -0.221 RESID 29 (E): CA 58.042 58.042 58.113 -0.071 RESID 29 (E): CB 29.953 29.953 30.445 -0.492 RESID 29 (E): H 8.002 8.002 8.034 -0.032 RESID 30 (K): N 115.943 115.943 119.563 -3.620 RESID 30 (K): C 176.723 176.723 175.873 0.850 RESID 30 (K): CA 54.979 54.979 53.953 1.026 RESID 30 (K): CB 31.428 31.428 30.145 1.283 RESID 30 (K): H 8.310 8.310 8.259 0.051 RESID 31 (A): N 123.665 123.665 123.440 0.225 RESID 31 (A): C 174.015 174.015 176.806 -2.791 RESID 31 (A): CA 52.642 52.642 54.502 -1.860 RESID 31 (A): CB 16.588 16.588 18.573 -1.985 RESID 31 (A): H 7.781 7.781 7.319 0.462 RESID 32 (F): N 113.862 113.862 117.337 -3.475 RESID 32 (F): C 174.661 174.661 174.597 0.064 RESID 32 (F): CA 57.609 57.609 56.115 1.494 RESID 32 (F): CB 36.578 36.578 38.187 -1.609 RESID 32 (F): H 7.179 7.179 8.202 -1.023 RESID 33 (S): N 114.864 114.864 117.492 -2.628 RESID 33 (S): C 173.330 173.330 174.748 -1.418 RESID 33 (S): CA 56.575 56.575 55.874 0.701 RESID 33 (S): CB 62.710 62.710 64.187 -1.477 RESID 33 (S): H 7.105 7.105 7.588 -0.483 RESID 34 (P): C 178.587 178.587 178.034 0.553 RESID 34 (P): CA 65.758 65.758 65.240 0.518 RESID 34 (P): CB 30.853 30.853 31.740 -0.887 RESID 35 (E): N 116.240 116.240 118.129 -1.889 RESID 35 (E): C 177.344 177.344 178.381 -1.037 RESID 35 (E): CA 58.325 58.325 58.641 -0.316 RESID 35 (E): CB 28.896 28.896 28.984 -0.088 RESID 35 (E): H 8.506 8.506 7.732 0.774 RESID 36 (V): N 117.206 117.206 119.679 -2.473 RESID 36 (V): C 176.812 176.812 177.184 -0.372 RESID 36 (V): CA 64.643 64.643 66.044 -1.401 RESID 36 (V): CB 30.708 30.708 32.080 -1.372 RESID 36 (V): H 8.179 8.179 7.794 0.385 RESID 37 (I): N 119.576 119.576 120.427 -0.851 RESID 37 (I): C 175.364 175.364 174.850 0.514 RESID 37 (I): CA 67.294 67.294 67.278 0.016 RESID 37 (I): CB 34.031 34.031 35.544 -1.513 RESID 37 (I): H 7.438 7.438 7.572 -0.134 RESID 38 (P): C 180.208 180.208 179.050 1.158 RESID 38 (P): CA 64.991 64.991 65.956 -0.965 RESID 38 (P): CB 29.647 29.647 31.588 -1.941 RESID 39 (M): N 116.413 116.413 116.592 -0.179 RESID 39 (M): C 177.328 177.328 178.310 -0.982 RESID 39 (M): CA 57.774 57.774 57.452 0.322 RESID 39 (M): CB 31.107 31.107 31.641 -0.534 RESID 39 (M): H 7.024 7.024 7.525 -0.501 RESID 40 (F): N 120.989 120.989 121.003 -0.014 RESID 40 (F): C 178.739 178.739 177.299 1.440 RESID 40 (F): CA 61.458 61.458 61.682 -0.224 RESID 40 (F): CB 37.571 37.571 38.934 -1.363 RESID 40 (F): H 8.736 8.736 8.979 -0.243 RESID 41 (S): N 114.834 114.834 115.645 -0.811 RESID 41 (S): C 175.784 175.784 175.776 0.008 RESID 41 (S): CA 61.979 61.979 61.458 0.521 RESID 41 (S): H 8.329 8.329 8.187 0.142 RESID 42 (A): N 122.458 122.458 123.713 -1.255 RESID 42 (A): C 180.324 180.324 180.396 -0.072 RESID 42 (A): CA 54.372 54.372 54.483 -0.111 RESID 42 (A): CB 17.418 17.418 18.933 -1.515 RESID 42 (A): H 7.710 7.710 7.456 0.254 RESID 44 (S): N 109.668 109.668 112.592 -2.924 RESID 44 (S): C 174.789 174.789 173.816 0.973 RESID 44 (S): CA 57.032 57.032 58.096 -1.064 RESID 44 (S): CB 62.801 62.801 62.671 0.130 RESID 44 (S): H 7.079 7.079 7.541 -0.462 RESID 45 (E): N 125.622 125.622 121.898 3.724 RESID 45 (E): C 178.227 178.227 177.501 0.726 RESID 45 (E): CA 57.752 57.752 57.518 0.234 RESID 45 (E): CB 28.288 28.288 29.174 -0.886 RESID 45 (E): H 7.015 7.015 7.216 -0.201 RESID 46 (G): N 115.828 115.828 110.924 4.904 RESID 46 (G): C 174.318 174.318 173.941 0.377 RESID 46 (G): CA 45.438 45.438 45.182 0.256 RESID 46 (G): H 9.212 9.212 8.612 0.600 RESID 47 (A): N 120.284 120.284 124.662 -4.378 RESID 47 (A): C 178.457 178.457 177.074 1.383 RESID 47 (A): CA 52.699 52.699 52.079 0.620 RESID 47 (A): CB 19.291 19.291 19.534 -0.243 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.218 -6.769 RESID 48 (T): C 174.625 174.625 174.551 0.074 RESID 48 (T): CA 59.499 59.499 60.435 -0.936 RESID 48 (T): CB 68.913 68.913 68.585 0.328 RESID 48 (T): H 8.718 8.718 8.177 0.541 RESID 49 (P): C 176.943 176.943 178.457 -1.514 RESID 49 (P): CA 66.751 66.751 66.258 0.493 RESID 49 (P): CB 29.736 29.736 31.643 -1.907 RESID 50 (Q): N 116.424 116.424 117.253 -0.829 RESID 50 (Q): C 178.919 178.919 177.818 1.101 RESID 50 (Q): CA 59.693 59.693 59.146 0.547 RESID 50 (Q): CB 28.084 28.084 28.272 -0.188 RESID 50 (Q): H 8.342 8.342 7.967 0.375 RESID 51 (D): N 120.826 120.826 120.402 0.424 RESID 51 (D): C 178.224 178.224 179.038 -0.814 RESID 51 (D): CA 57.228 57.228 57.283 -0.055 RESID 51 (D): CB 40.617 40.617 40.574 0.043 RESID 51 (D): H 7.919 7.919 7.663 0.256 RESID 52 (L): N 120.317 120.317 119.671 0.646 RESID 52 (L): C 178.982 178.982 179.114 -0.132 RESID 52 (L): CA 57.690 57.690 58.188 -0.498 RESID 52 (L): CB 39.442 39.442 41.775 -2.333 RESID 52 (L): H 8.039 8.039 8.334 -0.295 RESID 53 (N): N 118.163 118.163 117.231 0.932 RESID 53 (N): C 178.149 178.149 177.562 0.587 RESID 53 (N): CA 56.040 56.040 56.066 -0.026 RESID 53 (N): CB 36.716 36.716 38.555 -1.839 RESID 53 (N): H 8.595 8.595 8.397 0.198 RESID 54 (T): N 120.183 120.183 118.027 2.156 RESID 54 (T): C 177.093 177.093 176.361 0.732 RESID 54 (T): CA 66.747 66.747 67.097 -0.350 RESID 54 (T): CB 67.605 67.605 68.924 -1.319 RESID 54 (T): H 8.362 8.362 8.026 0.336 RESID 55 (M): N 120.374 120.374 119.389 0.985 RESID 55 (M): C 179.477 179.477 179.294 0.183 RESID 55 (M): CA 59.922 59.922 57.968 1.954 RESID 55 (M): CB 32.091 32.091 31.572 0.519 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.115 0.919 RESID 56 (L): C 178.977 178.977 179.420 -0.443 RESID 56 (L): CA 57.690 57.690 57.556 0.134 RESID 56 (L): CB 40.223 40.223 41.323 -1.100 RESID 56 (L): H 8.525 8.525 8.050 0.475 RESID 57 (N): N 116.447 116.447 118.584 -2.137 RESID 57 (N): C 177.102 177.102 177.739 -0.637 RESID 57 (N): CA 54.773 54.773 56.021 -1.248 RESID 57 (N): CB 37.490 37.490 38.711 -1.221 RESID 57 (N): H 8.375 8.375 8.650 -0.275 RESID 58 (T): N 111.724 111.724 114.755 -3.031 RESID 58 (T): C 174.958 174.958 175.672 -0.714 RESID 58 (T): CA 63.653 63.653 65.260 -1.607 RESID 58 (T): CB 68.986 68.986 69.133 -0.147 RESID 58 (T): H 7.483 7.483 7.869 -0.386 RESID 59 (V): N 120.153 120.153 115.752 4.401 RESID 59 (V): C 175.994 175.994 176.641 -0.647 RESID 59 (V): CA 62.564 62.564 60.531 2.034 RESID 59 (V): CB 30.523 30.523 31.250 -0.727 RESID 59 (V): H 7.307 7.307 7.548 -0.241 RESID 60 (G): N 113.309 113.309 111.047 2.262 RESID 60 (G): C 174.472 174.472 175.255 -0.783 RESID 60 (G): CA 44.892 44.892 47.297 -2.405 RESID 60 (G): H 8.197 8.197 7.504 0.693 RESID 61 (G): N 108.981 108.981 108.563 0.418 RESID 61 (G): C 173.931 173.931 175.412 -1.481 RESID 61 (G): CA 44.938 44.938 45.981 -1.043 RESID 61 (G): H 8.205 8.205 8.391 -0.186 RESID 62 (H): N 119.423 119.423 122.954 -3.531 RESID 62 (H): CA 55.375 55.375 55.693 -0.318 RESID 62 (H): CB 28.338 28.338 27.928 0.410 RESID 62 (H): H 8.249 8.249 7.790 0.459 RESID 63 (Q): N 120.112 120.112 125.163 -5.051 RESID 63 (Q): C 178.619 178.619 177.112 1.507 RESID 63 (Q): CA 60.016 60.016 59.035 0.981 RESID 63 (Q): CB 27.470 27.470 28.189 -0.719 RESID 63 (Q): H 8.312 8.312 8.014 0.298 RESID 64 (A): N 122.070 122.070 121.978 0.092 RESID 64 (A): C 180.645 180.645 179.209 1.436 RESID 64 (A): CA 54.363 54.363 54.479 -0.116 RESID 64 (A): CB 16.830 16.830 17.632 -0.802 RESID 64 (A): H 8.646 8.646 8.450 0.196 RESID 65 (A): N 122.101 122.101 121.739 0.362 RESID 65 (A): C 179.165 179.165 179.215 -0.050 RESID 65 (A): CA 54.323 54.323 55.001 -0.678 RESID 65 (A): CB 17.403 17.403 18.554 -1.151 RESID 65 (A): H 7.938 7.938 8.251 -0.313 RESID 66 (M): N 115.922 115.922 118.468 -2.546 RESID 66 (M): C 179.437 179.437 178.333 1.104 RESID 66 (M): CA 56.210 56.210 58.297 -2.087 RESID 66 (M): CB 29.680 29.680 32.027 -2.347 RESID 66 (M): H 8.328 8.328 8.471 -0.143 RESID 67 (Q): N 120.598 120.598 118.426 2.172 RESID 67 (Q): C 178.374 178.374 178.450 -0.076 RESID 67 (Q): CA 58.420 58.420 58.800 -0.380 RESID 67 (Q): CB 26.882 26.882 28.174 -1.292 RESID 67 (Q): H 8.174 8.174 8.190 -0.016 RESID 68 (M): N 119.693 119.693 120.489 -0.796 RESID 68 (M): C 179.669 179.669 178.412 1.257 RESID 68 (M): CA 58.406 58.406 57.773 0.633 RESID 68 (M): CB 31.717 31.717 32.188 -0.471 RESID 68 (M): H 7.557 7.557 7.682 -0.125 RESID 69 (L): N 123.248 123.248 119.876 3.372 RESID 69 (L): C 178.454 178.454 178.847 -0.393 RESID 69 (L): CA 58.521 58.521 57.993 0.528 RESID 69 (L): CB 40.712 40.712 41.238 -0.526 RESID 69 (L): H 8.287 8.287 8.384 -0.097 RESID 70 (K): N 119.528 119.528 120.135 -0.607 RESID 70 (K): C 178.891 178.891 178.631 0.260 RESID 70 (K): CA 59.369 59.369 60.390 -1.021 RESID 70 (K): CB 30.800 30.800 32.271 -1.471 RESID 70 (K): H 8.306 8.306 8.354 -0.048 RESID 71 (E): N 119.059 119.059 118.152 0.907 RESID 71 (E): C 179.464 179.464 179.212 0.252 RESID 71 (E): CA 59.103 59.103 59.046 0.057 RESID 71 (E): CB 28.395 28.395 29.134 -0.739 RESID 71 (E): H 8.163 8.163 7.927 0.236 RESID 72 (T): N 117.976 117.976 116.935 1.041 RESID 72 (T): C 175.916 175.916 176.486 -0.570 RESID 72 (T): CA 66.907 66.907 67.346 -0.439 RESID 72 (T): CB 68.163 68.163 68.668 -0.505 RESID 72 (T): H 7.794 7.794 7.674 0.120 RESID 73 (I): N 122.293 122.293 122.029 0.264 RESID 73 (I): C 176.844 176.844 177.585 -0.741 RESID 73 (I): CA 65.347 65.347 65.771 -0.424 RESID 73 (I): CB 37.020 37.020 37.838 -0.818 RESID 73 (I): H 8.260 8.260 8.581 -0.321 RESID 74 (N): N 116.956 116.956 118.128 -1.172 RESID 74 (N): C 178.642 178.642 177.605 1.037 RESID 74 (N): CA 55.588 55.588 56.768 -1.180 RESID 74 (N): CB 37.023 37.023 38.189 -1.166 RESID 74 (N): H 8.165 8.165 8.571 -0.406 RESID 75 (E): N 122.128 122.128 120.674 1.454 RESID 75 (E): C 179.549 179.549 178.605 0.944 RESID 75 (E): CA 58.896 58.896 59.057 -0.161 RESID 75 (E): CB 28.408 28.408 29.195 -0.787 RESID 75 (E): H 7.915 7.915 7.859 0.056 RESID 76 (E): N 120.857 120.857 119.195 1.662 RESID 76 (E): C 179.419 179.419 178.509 0.910 RESID 76 (E): CA 57.647 57.647 58.295 -0.649 RESID 76 (E): CB 26.078 26.078 28.401 -2.323 RESID 76 (E): H 8.090 8.090 8.109 -0.019 RESID 77 (A): N 124.318 124.318 121.288 3.030 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.437 54.437 54.859 -0.422 RESID 77 (A): CB 16.640 16.640 17.971 -1.331 RESID 77 (A): H 8.246 8.246 7.932 0.314 RESID 78 (A): N 119.667 119.667 120.574 -0.907 RESID 78 (A): C 181.374 181.374 179.968 1.406 RESID 78 (A): CA 54.261 54.261 54.978 -0.717 RESID 78 (A): CB 16.777 16.777 18.243 -1.466 RESID 78 (A): H 7.439 7.439 7.725 -0.286 RESID 79 (E): N 121.472 121.472 118.988 2.484 RESID 79 (E): C 178.435 178.435 178.508 -0.073 RESID 79 (E): CA 58.099 58.099 58.973 -0.874 RESID 79 (E): CB 28.086 28.086 29.614 -1.528 RESID 79 (E): H 7.696 7.696 7.621 0.075 RESID 80 (W): N 121.572 121.572 122.078 -0.506 RESID 80 (W): C 179.617 179.617 178.418 1.199 RESID 80 (W): CA 61.361 61.361 60.487 0.874 RESID 80 (W): CB 28.839 28.839 29.700 -0.861 RESID 80 (W): H 8.413 8.413 8.736 -0.323 RESID 81 (D): N 120.002 120.002 118.965 1.037 RESID 81 (D): C 178.558 178.558 178.016 0.542 RESID 81 (D): CA 57.136 57.136 57.051 0.085 RESID 81 (D): CB 38.951 38.951 40.884 -1.933 RESID 81 (D): H 8.161 8.161 8.230 -0.069 RESID 82 (R): N 121.010 121.010 118.332 2.678 RESID 82 (R): C 178.218 178.218 178.529 -0.311 RESID 82 (R): CA 58.773 58.773 57.821 0.952 RESID 82 (R): CB 29.605 29.605 29.567 0.038 RESID 82 (R): H 7.766 7.766 7.496 0.270 RESID 83 (L): N 117.107 117.107 118.596 -1.489 RESID 83 (L): C 176.303 176.303 177.115 -0.812 RESID 83 (L): CA 54.728 54.728 56.516 -1.788 RESID 83 (L): CB 41.570 41.570 42.255 -0.685 RESID 83 (L): H 7.525 7.525 7.998 -0.473 RESID 84 (H): N 117.358 117.358 114.194 3.164 RESID 84 (H): CA 52.667 52.667 52.543 0.124 RESID 84 (H): CB 26.492 26.492 28.462 -1.970 RESID 84 (H): H 7.603 7.603 7.919 -0.316 RESID 85 (P): C 177.121 177.121 176.884 0.237 RESID 85 (P): CA 62.693 62.693 62.613 0.080 RESID 85 (P): CB 30.970 30.970 32.475 -1.505 RESID 86 (V): N 121.059 121.059 119.023 2.036 RESID 86 (V): C 176.303 176.303 176.069 0.234 RESID 86 (V): CA 61.702 61.702 62.662 -0.960 RESID 86 (V): CB 31.957 31.957 32.428 -0.471 RESID 86 (V): H 8.126 8.126 8.046 0.080 RESID 87 (H): N 125.415 125.415 121.158 4.257 RESID 87 (H): CA 55.425 55.425 54.578 0.847 RESID 87 (H): CB 29.192 29.192 30.097 -0.905 RESID 87 (H): H 8.746 8.746 7.730 1.016 RESID 88 (A): N 127.648 127.648 128.239 -0.591 RESID 88 (A): C 177.480 177.480 178.291 -0.811 RESID 88 (A): CA 51.855 51.855 52.704 -0.849 RESID 88 (A): CB 18.400 18.400 18.764 -0.364 RESID 88 (A): H 8.377 8.377 8.748 -0.371 RESID 89 (G): N 109.302 109.302 109.415 -0.113 RESID 89 (G): C 171.236 171.236 172.980 -1.744 RESID 89 (G): CA 43.948 43.948 43.935 0.013 RESID 89 (G): H 7.929 7.929 8.302 -0.373 RESID 90 (P): C 176.953 176.953 176.443 0.510 RESID 90 (P): CA 62.511 62.511 62.908 -0.397 RESID 90 (P): CB 31.228 31.228 32.769 -1.541 RESID 91 (I): N 122.181 122.181 117.078 5.103 RESID 91 (I): C 175.776 175.776 175.471 0.305 RESID 91 (I): CA 59.711 59.711 60.359 -0.648 RESID 91 (I): CB 37.679 37.679 38.498 -0.819 RESID 91 (I): H 8.239 8.239 8.067 0.172 RESID 92 (A): N 130.746 130.746 129.919 0.827 RESID 92 (A): C 175.049 175.049 177.324 -2.275 RESID 92 (A): CA 50.054 50.054 50.625 -0.571 RESID 92 (A): CB 17.059 17.059 18.250 -1.191 RESID 92 (A): H 8.260 8.260 8.460 -0.200 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.456 -0.876 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.275 112.275 103.728 8.547 RESID 94 (G): C 174.269 174.269 173.872 0.397 RESID 94 (G): CA 44.895 44.895 44.929 -0.035 RESID 94 (G): H 8.610 8.610 8.133 0.477 RESID 95 (Q): N 120.052 120.052 118.850 1.202 RESID 95 (Q): C 175.195 175.195 175.305 -0.110 RESID 95 (Q): CA 54.175 54.175 54.266 -0.090 RESID 95 (Q): CB 28.925 28.925 31.259 -2.334 RESID 95 (Q): H 7.785 7.785 7.909 -0.124 RESID 96 (M): N 121.572 121.572 119.799 1.773 RESID 96 (M): C 176.072 176.072 175.871 0.201 RESID 96 (M): CA 54.297 54.297 53.457 0.840 RESID 96 (M): CB 33.491 33.491 34.363 -0.872 RESID 96 (M): H 8.414 8.414 8.305 0.109 RESID 97 (R): N 123.907 123.907 124.787 -0.880 RESID 97 (R): C 174.875 174.875 176.075 -1.200 RESID 97 (R): CA 54.851 54.851 56.436 -1.585 RESID 97 (R): CB 29.102 29.102 31.088 -1.986 RESID 97 (R): H 8.664 8.664 8.589 0.075 RESID 98 (E): N 123.482 123.482 125.731 -2.249 RESID 98 (E): C 174.698 174.698 175.031 -0.333 RESID 98 (E): CA 53.830 53.830 54.624 -0.794 RESID 98 (E): CB 28.870 28.870 29.560 -0.690 RESID 98 (E): H 8.642 8.642 8.804 -0.162 RESID 99 (P): C 177.311 177.311 176.859 0.452 RESID 99 (P): CA 62.255 62.255 62.004 0.251 RESID 100 (R): N 122.208 122.208 120.930 1.278 RESID 100 (R): C 178.541 178.541 178.526 0.015 RESID 100 (R): CA 52.801 52.801 54.065 -1.264 RESID 100 (R): CB 29.642 29.642 31.343 -1.701 RESID 100 (R): H 9.697 9.697 8.465 1.232 RESID 101 (G): N 117.170 117.170 108.707 8.463 RESID 101 (G): C 176.082 176.082 176.007 0.075 RESID 101 (G): CA 48.020 48.020 47.393 0.627 RESID 101 (G): H 11.573 11.573 9.179 2.394 RESID 102 (S): N 115.094 115.094 115.326 -0.232 RESID 102 (S): C 176.937 176.937 175.847 1.090 RESID 102 (S): CA 60.434 60.434 60.579 -0.145 RESID 102 (S): CB 61.273 61.273 62.316 -1.043 RESID 102 (S): H 9.196 9.196 8.369 0.827 RESID 103 (D): N 123.328 123.328 123.739 -0.411 RESID 103 (D): C 179.792 179.792 177.897 1.895 RESID 103 (D): CA 56.436 56.436 56.921 -0.485 RESID 103 (D): CB 40.620 40.620 40.368 0.252 RESID 103 (D): H 7.310 7.310 7.357 -0.047 RESID 104 (I): N 126.102 126.102 118.992 7.110 RESID 104 (I): C 172.720 172.720 176.507 -3.787 RESID 104 (I): CA 65.307 65.307 64.001 1.306 RESID 104 (I): CB 35.733 35.733 37.420 -1.687 RESID 104 (I): H 7.372 7.372 7.425 -0.053 RESID 105 (A): N 112.554 112.554 118.234 -5.680 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.635 -1.534 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.904 6.904 7.537 -0.633 RESID 106 (G): N 102.538 102.538 106.851 -4.313 RESID 106 (G): C 173.806 173.806 175.567 -1.761 RESID 106 (G): CA 44.927 44.927 45.733 -0.806 RESID 106 (G): H 6.898 6.898 7.254 -0.356 RESID 107 (T): N 113.544 113.544 115.054 -1.510 RESID 107 (T): C 177.016 177.016 175.656 1.360 RESID 107 (T): CA 63.516 63.516 65.010 -1.494 RESID 107 (T): CB 68.163 68.163 68.959 -0.796 RESID 107 (T): H 8.163 8.163 7.956 0.207 RESID 108 (T): N 106.573 106.573 113.008 -6.435 RESID 108 (T): C 173.268 173.268 174.151 -0.883 RESID 108 (T): CA 60.605 60.605 61.576 -0.971 RESID 108 (T): CB 68.841 68.841 69.639 -0.798 RESID 108 (T): H 7.075 7.075 7.587 -0.512 RESID 109 (S): N 112.536 112.536 117.092 -4.556 RESID 109 (S): C 174.094 174.094 173.682 0.412 RESID 109 (S): CA 53.701 53.701 56.937 -3.236 RESID 109 (S): CB 65.895 65.895 66.757 -0.862 RESID 109 (S): H 7.060 7.060 7.760 -0.700 RESID 110 (T): N 113.004 113.004 114.041 -1.037 RESID 110 (T): C 175.876 175.876 175.699 0.177 RESID 110 (T): CA 59.162 59.162 60.115 -0.953 RESID 110 (T): CB 70.769 70.769 70.379 0.390 RESID 110 (T): H 8.787 8.787 8.354 0.433 RESID 111 (L): N 122.967 122.967 123.829 -0.862 RESID 111 (L): C 178.174 178.174 178.295 -0.121 RESID 111 (L): CA 56.860 56.860 57.925 -1.065 RESID 111 (L): CB 39.984 39.984 41.202 -1.218 RESID 111 (L): H 8.741 8.741 8.702 0.039 RESID 112 (Q): N 116.024 116.024 117.063 -1.039 RESID 112 (Q): C 179.694 179.694 178.504 1.190 RESID 112 (Q): CA 59.104 59.104 59.642 -0.539 RESID 112 (Q): CB 26.831 26.831 27.828 -0.997 RESID 112 (Q): H 8.081 8.081 8.795 -0.714 RESID 113 (E): N 121.141 121.141 119.939 1.202 RESID 113 (E): C 177.759 177.759 179.056 -1.297 RESID 113 (E): CA 58.358 58.358 59.097 -0.739 RESID 113 (E): CB 28.283 28.283 29.149 -0.866 RESID 113 (E): H 7.593 7.593 7.642 -0.049 RESID 114 (Q): N 118.198 118.198 119.390 -1.192 RESID 114 (Q): C 178.242 178.242 178.651 -0.409 RESID 114 (Q): CA 59.583 59.583 59.467 0.116 RESID 114 (Q): CB 26.944 26.944 28.936 -1.992 RESID 114 (Q): H 7.933 7.933 8.161 -0.228 RESID 115 (I): N 118.448 118.448 120.114 -1.666 RESID 115 (I): C 179.560 179.560 178.366 1.194 RESID 115 (I): CA 65.155 65.155 64.777 0.378 RESID 115 (I): CB 37.279 37.279 37.772 -0.493 RESID 115 (I): H 8.568 8.568 8.617 -0.049 RESID 116 (G): N 111.302 111.302 108.088 3.214 RESID 116 (G): C 176.050 176.050 175.613 0.437 RESID 116 (G): CA 46.771 46.771 46.834 -0.063 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.030 0.846 RESID 117 (W): C 178.942 178.942 178.208 0.734 RESID 117 (W): CA 61.621 61.621 58.714 2.907 RESID 117 (W): CB 26.857 26.857 29.506 -2.649 RESID 117 (W): H 8.199 8.199 7.818 0.381 RESID 118 (M): N 116.528 116.528 118.228 -1.700 RESID 118 (M): C 177.384 177.384 177.293 0.091 RESID 118 (M): CA 59.275 59.275 57.808 1.467 RESID 118 (M): CB 33.959 33.959 32.413 1.546 RESID 118 (M): H 8.442 8.442 8.367 0.075 RESID 119 (T): N 105.036 105.036 108.668 -3.632 RESID 119 (T): C 173.698 173.698 174.623 -0.925 RESID 119 (T): CA 60.667 60.667 61.549 -0.882 RESID 119 (T): CB 69.513 69.513 69.161 0.352 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 123.442 0.386 RESID 120 (H): CA 56.865 56.865 56.483 0.382 RESID 120 (H): CB 28.064 28.064 31.294 -3.230 RESID 120 (H): H 7.160 7.160 7.870 -0.710 RESID 121 (N): N 119.862 119.862 120.288 -0.426 RESID 121 (N): C 172.676 172.676 173.486 -0.810 RESID 121 (N): CA 48.832 48.832 50.671 -1.839 RESID 121 (N): CB 39.097 39.097 38.119 0.978 RESID 121 (N): H 7.310 7.310 7.411 -0.101 RESID 123 (P): C 177.534 177.534 176.087 1.447 RESID 123 (P): CA 63.741 63.741 63.242 0.499 RESID 123 (P): CB 31.775 31.775 32.261 -0.486 RESID 124 (I): N 122.925 122.925 121.958 0.967 RESID 124 (I): C 176.283 176.283 174.811 1.472 RESID 124 (I): CA 58.730 58.730 57.189 1.541 RESID 124 (I): CB 37.233 37.233 37.899 -0.666 RESID 124 (I): H 8.174 8.174 8.634 -0.460 RESID 125 (P): C 176.868 176.868 177.657 -0.789 RESID 125 (P): CA 62.385 62.385 62.075 0.310 RESID 125 (P): CB 27.782 27.782 29.743 -1.961 RESID 126 (V): N 116.272 116.272 118.633 -2.361 RESID 126 (V): C 176.584 176.584 177.193 -0.609 RESID 126 (V): CA 65.369 65.369 65.712 -0.343 RESID 126 (V): CB 29.835 29.835 30.440 -0.605 RESID 126 (V): H 8.968 8.968 8.110 0.858 RESID 127 (G): N 106.453 106.453 108.796 -2.343 RESID 127 (G): C 174.703 174.703 175.548 -0.845 RESID 127 (G): CA 46.759 46.759 47.256 -0.497 RESID 127 (G): H 7.649 7.649 8.426 -0.777 RESID 128 (E): N 121.659 121.659 121.851 -0.192 RESID 128 (E): C 179.564 179.564 178.637 0.927 RESID 128 (E): CA 57.803 57.803 59.112 -1.309 RESID 128 (E): CB 28.427 28.427 29.515 -1.088 RESID 128 (E): H 7.491 7.491 7.531 -0.040 RESID 129 (I): N 121.519 121.519 119.688 1.831 RESID 129 (I): C 176.160 176.160 177.577 -1.417 RESID 129 (I): CA 64.796 64.796 63.629 1.167 RESID 129 (I): CB 37.048 37.048 36.410 0.638 RESID 129 (I): H 7.994 7.994 7.987 0.007 RESID 130 (Y): N 117.160 117.160 120.154 -2.994 RESID 130 (Y): C 178.253 178.253 177.332 0.921 RESID 130 (Y): CA 55.169 55.169 60.301 -5.132 RESID 130 (Y): CB 35.832 35.832 37.765 -1.933 RESID 130 (Y): H 7.161 7.161 7.713 -0.552 RESID 131 (K): N 116.788 116.788 119.341 -2.553 RESID 131 (K): C 177.725 177.725 178.898 -1.173 RESID 131 (K): CA 59.987 59.987 59.819 0.168 RESID 131 (K): CB 31.065 31.065 32.157 -1.092 RESID 131 (K): H 7.892 7.892 7.800 0.092 RESID 132 (R): N 118.026 118.026 118.893 -0.867 RESID 132 (R): C 179.174 179.174 178.981 0.193 RESID 132 (R): CA 59.443 59.443 59.289 0.154 RESID 132 (R): CB 28.352 28.352 29.644 -1.292 RESID 132 (R): H 7.443 7.443 7.823 -0.380 RESID 133 (W): N 122.221 122.221 119.566 2.655 RESID 133 (W): C 178.412 178.412 178.937 -0.525 RESID 133 (W): CA 57.964 57.964 58.965 -1.001 RESID 133 (W): CB 28.473 28.473 28.289 0.184 RESID 133 (W): H 7.838 7.838 7.589 0.249 RESID 134 (I): N 119.651 119.651 120.005 -0.354 RESID 134 (I): C 178.206 178.206 178.252 -0.046 RESID 134 (I): CA 64.967 64.967 65.775 -0.808 RESID 134 (I): CB 36.899 36.899 37.448 -0.549 RESID 134 (I): H 8.356 8.356 7.905 0.451 RESID 135 (I): N 121.563 121.563 120.009 1.554 RESID 135 (I): C 178.458 178.458 178.077 0.381 RESID 135 (I): CA 65.746 65.746 65.358 0.389 RESID 135 (I): CB 36.587 36.587 37.675 -1.088 RESID 135 (I): H 8.721 8.721 8.111 0.610 RESID 136 (L): N 122.910 122.910 120.902 2.008 RESID 136 (L): C 180.667 180.667 178.836 1.831 RESID 136 (L): CA 58.362 58.362 58.035 0.327 RESID 136 (L): CB 40.278 40.278 41.371 -1.093 RESID 136 (L): H 8.195 8.195 8.211 -0.016 RESID 137 (G): N 108.300 108.300 106.963 1.337 RESID 137 (G): C 175.559 175.559 176.079 -0.520 RESID 137 (G): CA 47.114 47.114 47.248 -0.134 RESID 137 (G): H 8.104 8.104 8.053 0.051 RESID 138 (L): N 123.101 123.101 122.751 0.350 RESID 138 (L): C 178.850 178.850 178.751 0.099 RESID 138 (L): CA 57.568 57.568 57.602 -0.034 RESID 138 (L): CB 40.986 40.986 41.415 -0.429 RESID 138 (L): H 9.333 9.333 8.256 1.077 RESID 139 (N): N 117.852 117.852 117.531 0.321 RESID 139 (N): C 177.742 177.742 177.430 0.312 RESID 139 (N): CA 56.533 56.533 56.557 -0.024 RESID 139 (N): CB 38.540 38.540 38.450 0.090 RESID 139 (N): H 8.600 8.600 8.342 0.258 RESID 140 (K): N 119.693 119.693 120.365 -0.672 RESID 140 (K): C 178.941 178.941 179.050 -0.109 RESID 140 (K): CA 59.532 59.532 59.380 0.152 RESID 140 (K): CB 31.590 31.590 32.370 -0.780 RESID 140 (K): H 7.498 7.498 7.545 -0.047 RESID 141 (I): N 120.496 120.496 120.142 0.354 RESID 141 (I): C 178.242 178.242 177.873 0.369 RESID 141 (I): CA 64.715 64.715 65.361 -0.646 RESID 141 (I): CB 37.361 37.361 38.041 -0.680 RESID 141 (I): H 7.830 7.830 7.959 -0.129 RESID 142 (V): N 118.907 118.907 119.000 -0.093 RESID 142 (V): C 178.837 178.837 177.865 0.972 RESID 142 (V): CA 65.073 65.073 65.886 -0.813 RESID 142 (V): CB 30.815 30.815 31.286 -0.471 RESID 142 (V): H 8.405 8.405 8.210 0.195 RESID 143 (R): N 118.053 118.053 119.269 -1.216 RESID 143 (R): C 177.905 177.905 178.807 -0.902 RESID 143 (R): CA 57.985 57.985 58.948 -0.963 RESID 143 (R): CB 29.022 29.022 30.271 -1.249 RESID 143 (R): H 7.497 7.497 8.065 -0.568 RESID 144 (M): N 117.938 117.938 119.501 -1.563 RESID 144 (M): C 177.038 177.038 177.122 -0.084 RESID 144 (M): CA 57.002 57.002 57.316 -0.315 RESID 144 (M): CB 31.937 31.937 33.034 -1.097 RESID 144 (M): H 7.794 7.794 7.697 0.097 RESID 145 (Y): N 117.996 117.996 119.034 -1.038 RESID 145 (Y): C 175.823 175.823 174.567 1.256 RESID 145 (Y): CA 58.392 58.392 57.136 1.256 RESID 145 (Y): CB 38.055 38.055 38.139 -0.084 RESID 145 (Y): H 7.957 7.957 7.840 0.117 RESID 146 (S): N 117.703 117.703 115.611 2.092 RESID 146 (S): CA 55.843 55.843 54.930 0.913 RESID 146 (S): CB 62.819 62.819 62.856 -0.037 RESID 146 (S): H 7.816 7.816 7.504 0.312 RESID 147 (P): C 177.307 177.307 176.345 0.962 RESID 147 (P): CA 62.982 62.982 64.144 -1.161 RESID 147 (P): CB 31.105 31.105 32.107 -1.002 RESID 148 (T): N 114.189 114.189 105.086 9.103 RESID 148 (T): C 174.384 174.384 173.306 1.078 RESID 148 (T): CA 61.754 61.754 58.961 2.793 RESID 148 (T): CB 69.126 69.126 71.601 -2.475 RESID 148 (T): H 8.243 8.243 7.525 0.718 RESID 149 (S): N 118.039 118.039 116.921 1.118 RESID 149 (S): C 176.049 176.049 173.242 2.807 RESID 149 (S): CA 57.084 57.084 59.078 -1.994 RESID 149 (S): CB 63.773 63.773 62.749 1.024 RESID 149 (S): H 8.209 8.209 8.755 -0.546 RESID 150 (I): N 123.218 123.218 118.797 4.421 RESID 150 (I): C 175.838 175.838 176.892 -1.054 RESID 150 (I): CA 61.409 61.409 61.216 0.193 RESID 150 (I): CB 37.304 37.304 38.709 -1.405 RESID 150 (I): H 8.462 8.462 7.747 0.715 RESID 151 (L): N 120.025 120.025 123.843 -3.818 RESID 151 (L): C 177.716 177.716 176.697 1.019 RESID 151 (L): CA 56.064 56.064 57.557 -1.493 RESID 151 (L): CB 40.557 40.557 41.261 -0.704 RESID 151 (L): H 7.571 7.571 8.096 -0.525 RESID 152 (D): N 116.908 116.908 112.936 3.972 RESID 152 (D): C 175.895 175.895 175.638 0.257 RESID 152 (D): CA 53.746 53.746 53.087 0.659 RESID 152 (D): CB 41.286 41.286 40.107 1.179 RESID 152 (D): H 7.630 7.630 8.348 -0.718 RESID 153 (I): N 122.319 122.319 123.568 -1.249 RESID 153 (I): C 173.853 173.853 175.221 -1.368 RESID 153 (I): CA 59.638 59.638 60.831 -1.193 RESID 153 (I): CB 34.747 34.747 35.542 -0.795 RESID 153 (I): H 7.403 7.403 7.486 -0.083 RESID 154 (R): N 124.387 124.387 126.272 -1.885 RESID 154 (R): C 175.827 175.827 175.206 0.621 RESID 154 (R): CA 53.765 53.765 54.056 -0.291 RESID 154 (R): CB 31.680 31.680 32.587 -0.907 RESID 154 (R): H 8.139 8.139 7.909 0.230 RESID 155 (Q): N 127.249 127.249 125.539 1.710 RESID 155 (Q): C 177.138 177.138 176.423 0.715 RESID 155 (Q): CA 55.402 55.402 56.066 -0.664 RESID 155 (Q): CB 26.369 26.369 29.227 -2.858 RESID 155 (Q): H 7.672 7.672 7.616 0.056 RESID 156 (G): N 116.938 116.938 113.581 3.357 RESID 156 (G): C 173.487 173.487 174.875 -1.388 RESID 156 (G): CA 44.636 44.636 43.386 1.250 RESID 156 (G): H 9.758 9.758 8.974 0.784 RESID 157 (P): C 177.032 177.032 177.518 -0.486 RESID 157 (P): CA 65.230 65.230 64.687 0.543 RESID 157 (P): CB 29.734 29.734 32.167 -2.433 RESID 158 (K): N 115.461 115.461 117.083 -1.622 RESID 158 (K): C 175.647 175.647 175.820 -0.173 RESID 158 (K): CA 53.583 53.583 55.265 -1.682 RESID 158 (K): CB 31.253 31.253 33.161 -1.908 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.552 4.543 RESID 159 (E): C 174.613 174.613 174.842 -0.229 RESID 159 (E): CA 53.043 53.043 53.687 -0.644 RESID 159 (E): CB 30.960 30.960 30.342 0.618 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.969 0.596 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.875 3.412 RESID 161 (F): C 176.802 176.802 176.927 -0.125 RESID 161 (F): CA 62.535 62.535 62.398 0.137 RESID 161 (F): CB 38.448 38.448 39.761 -1.313 RESID 161 (F): H 9.394 9.394 9.169 0.225 RESID 162 (R): N 116.012 116.012 117.395 -1.383 RESID 162 (R): C 177.306 177.306 177.286 0.020 RESID 162 (R): CA 59.309 59.309 59.102 0.207 RESID 162 (R): CB 28.973 28.973 29.022 -0.049 RESID 162 (R): H 8.971 8.971 8.314 0.657 RESID 163 (D): N 119.311 119.311 120.633 -1.322 RESID 163 (D): C 178.200 178.200 177.594 0.606 RESID 163 (D): CA 56.674 56.674 56.639 0.035 RESID 163 (D): CB 39.404 39.404 40.864 -1.460 RESID 163 (D): H 6.904 6.904 7.752 -0.848 RESID 164 (Y): N 124.751 124.751 121.826 2.925 RESID 164 (Y): C 175.827 175.827 177.635 -1.808 RESID 164 (Y): CA 59.022 59.022 60.912 -1.890 RESID 164 (Y): CB 37.334 37.334 38.222 -0.888 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.966 1.485 RESID 165 (V): C 177.809 177.809 177.880 -0.071 RESID 165 (V): CA 65.890 65.890 66.851 -0.961 RESID 165 (V): CB 30.516 30.516 31.081 -0.565 RESID 165 (V): H 8.199 8.199 8.029 0.170 RESID 166 (D): N 117.911 117.911 119.624 -1.713 RESID 166 (D): C 178.810 178.810 178.998 -0.188 RESID 166 (D): CA 57.211 57.211 57.492 -0.281 RESID 166 (D): CB 40.419 40.419 40.128 0.291 RESID 166 (D): H 7.436 7.436 7.809 -0.373 RESID 167 (R): N 119.417 119.417 119.931 -0.514 RESID 167 (R): C 178.956 178.956 178.719 0.237 RESID 167 (R): CA 59.500 59.500 59.288 0.212 RESID 167 (R): CB 29.748 29.748 30.235 -0.487 RESID 167 (R): H 7.846 7.846 7.916 -0.070 RESID 168 (F): N 124.802 124.802 121.303 3.499 RESID 168 (F): C 177.173 177.173 177.071 0.102 RESID 168 (F): CA 61.738 61.738 61.845 -0.107 RESID 168 (F): CB 38.397 38.397 38.786 -0.389 RESID 168 (F): H 8.937 8.937 8.538 0.399 RESID 169 (Y): N 116.773 116.773 119.375 -2.602 RESID 169 (Y): C 178.933 178.933 177.442 1.491 RESID 169 (Y): CA 62.795 62.795 62.296 0.499 RESID 169 (Y): CB 36.463 36.463 38.480 -2.017 RESID 169 (Y): H 8.588 8.588 8.754 -0.166 RESID 170 (K): N 121.137 121.137 119.386 1.751 RESID 170 (K): C 179.460 179.460 179.214 0.246 RESID 170 (K): CA 59.469 59.469 59.368 0.101 RESID 170 (K): CB 31.416 31.416 31.977 -0.561 RESID 170 (K): H 8.188 8.188 8.374 -0.186 RESID 171 (T): N 117.164 117.164 116.878 0.286 RESID 171 (T): C 175.757 175.757 176.148 -0.391 RESID 171 (T): CA 65.985 65.985 66.043 -0.058 RESID 171 (T): CB 67.866 67.866 68.646 -0.780 RESID 171 (T): H 7.593 7.593 7.887 -0.294 RESID 172 (L): N 122.652 122.652 121.927 0.725 RESID 172 (L): C 178.272 178.272 178.995 -0.723 RESID 172 (L): CA 57.093 57.093 57.555 -0.462 RESID 172 (L): CB 41.061 41.061 41.488 -0.427 RESID 172 (L): H 7.822 7.822 8.065 -0.243 RESID 173 (R): N 116.836 116.836 118.846 -2.010 RESID 173 (R): C 177.861 177.861 178.078 -0.217 RESID 173 (R): CA 57.454 57.454 57.983 -0.529 RESID 173 (R): CB 28.836 28.836 29.311 -0.475 RESID 173 (R): H 7.868 7.868 8.009 -0.141 RESID 174 (A): N 122.072 122.072 119.557 2.515 RESID 174 (A): C 178.754 178.754 177.459 1.295 RESID 174 (A): CA 53.140 53.140 52.224 0.916 RESID 174 (A): CB 17.696 17.696 19.023 -1.327 RESID 174 (A): H 7.502 7.502 7.282 0.220 RESID 175 (E): N 118.608 118.608 118.405 0.203 RESID 175 (E): CA 56.862 56.862 54.816 2.046 RESID 175 (E): CB 29.061 29.061 30.092 -1.031 RESID 175 (E): H 7.891 7.891 7.339 0.552 RESID 176 (Q): C 176.010 176.010 174.447 1.563 RESID 176 (Q): CA 55.871 55.871 55.465 0.406 RESID 176 (Q): CB 27.612 27.612 28.688 -1.076 RESID 177 (A): N 123.211 123.211 126.595 -3.384 RESID 177 (A): C 177.935 177.935 175.987 1.948 RESID 177 (A): CA 52.492 52.492 50.504 1.988 RESID 177 (A): CB 18.267 18.267 21.288 -3.021 RESID 177 (A): H 7.910 7.910 8.148 -0.238 RESID 178 (S): N 114.405 114.405 115.464 -1.059 RESID 178 (S): C 174.829 174.829 175.731 -0.902 RESID 178 (S): CA 57.818 57.818 58.660 -0.841 RESID 178 (S): CB 63.324 63.324 64.678 -1.354 RESID 178 (S): H 8.050 8.050 8.349 -0.299 RESID 179 (Q): N 121.601 121.601 121.505 0.096 RESID 179 (Q): CA 56.477 56.477 59.294 -2.817 RESID 179 (Q): CB 28.612 28.612 28.702 -0.090 RESID 179 (Q): H 8.387 8.387 9.079 -0.692 RESID 182 (K): C 177.038 177.038 178.847 -1.809 RESID 183 (N): N 119.440 119.440 119.041 0.399 RESID 183 (N): C 175.535 175.535 177.374 -1.839 RESID 183 (N): CA 53.510 53.510 56.699 -3.189 RESID 183 (N): CB 38.063 38.063 38.426 -0.363 RESID 183 (N): H 8.361 8.361 8.365 -0.004 RESID 184 (A): N 123.874 123.874 122.549 1.325 RESID 184 (A): C 178.395 178.395 179.098 -0.703 RESID 184 (A): CA 53.252 53.252 54.942 -1.690 RESID 184 (A): CB 18.013 18.013 18.299 -0.286 RESID 184 (A): H 8.113 8.113 7.649 0.464 RESID 185 (A): N 122.374 122.374 121.007 1.367 RESID 185 (A): C 179.011 179.011 179.591 -0.580 RESID 185 (A): CA 52.991 52.991 55.491 -2.500 RESID 185 (A): CB 17.509 17.509 18.415 -0.906 RESID 185 (A): H 8.228 8.228 7.912 0.316 RESID 186 (T): N 114.868 114.868 110.180 4.688 RESID 186 (T): C 175.524 175.524 176.893 -1.369 RESID 186 (T): CA 64.805 64.805 65.704 -0.899 RESID 186 (T): CB 68.599 68.599 69.177 -0.578 RESID 186 (T): H 8.065 8.065 8.000 0.065 RESID 187 (E): N 120.429 120.429 120.169 0.260 RESID 187 (E): C 177.966 177.966 177.568 0.398 RESID 187 (E): CA 59.121 59.121 58.448 0.673 RESID 187 (E): CB 28.388 28.388 30.314 -1.926 RESID 187 (E): H 8.501 8.501 8.142 0.359 RESID 188 (T): N 113.138 113.138 113.633 -0.495 RESID 188 (T): C 176.432 176.432 175.878 0.554 RESID 188 (T): CA 64.518 64.518 64.525 -0.007 RESID 188 (T): CB 68.412 68.412 70.335 -1.923 RESID 188 (T): H 7.655 7.655 8.250 -0.595 RESID 189 (L): N 123.675 123.675 123.681 -0.006 RESID 189 (L): C 177.464 177.464 178.293 -0.829 RESID 189 (L): CA 57.020 57.020 58.124 -1.104 RESID 189 (L): CB 41.061 41.061 41.001 0.060 RESID 189 (L): H 7.774 7.774 7.924 -0.150 RESID 190 (L): N 119.986 119.986 120.506 -0.520 RESID 190 (L): C 180.380 180.380 177.914 2.466 RESID 190 (L): CA 57.020 57.020 57.803 -0.783 RESID 190 (L): CB 40.622 40.622 41.194 -0.571 RESID 190 (L): H 7.555 7.555 7.738 -0.183 RESID 191 (V): N 117.204 117.204 112.406 4.798 RESID 191 (V): C 177.419 177.419 178.573 -1.154 RESID 191 (V): CA 65.633 65.633 64.334 1.300 RESID 191 (V): CB 30.956 30.956 31.213 -0.257 RESID 191 (V): H 7.362 7.362 7.307 0.055 RESID 192 (Q): N 117.410 117.410 121.301 -3.891 RESID 192 (Q): C 177.688 177.688 177.753 -0.065 RESID 192 (Q): CA 58.390 58.390 58.569 -0.179 RESID 192 (Q): CB 27.993 27.993 28.629 -0.636 RESID 192 (Q): H 7.833 7.833 8.625 -0.792 RESID 193 (N): N 115.828 115.828 115.055 0.773 RESID 193 (N): C 174.885 174.885 173.968 0.917 RESID 193 (N): CA 52.412 52.412 52.928 -0.516 RESID 193 (N): CB 37.762 37.762 39.365 -1.603 RESID 193 (N): H 7.754 7.754 8.371 -0.617 RESID 194 (A): N 124.973 124.973 122.721 2.252 RESID 194 (A): C 175.707 175.707 176.766 -1.059 RESID 194 (A): CA 51.299 51.299 51.930 -0.631 RESID 194 (A): CB 17.899 17.899 19.599 -1.700 RESID 194 (A): H 7.223 7.223 7.483 -0.260 RESID 195 (N): N 119.681 119.681 119.763 -0.082 RESID 195 (N): C 172.979 172.979 175.359 -2.380 RESID 195 (N): CA 50.977 50.977 52.250 -1.273 RESID 195 (N): CB 34.826 34.826 37.689 -2.863 RESID 195 (N): H 8.998 8.998 8.389 0.609 RESID 196 (P): C 178.957 178.957 178.201 0.756 RESID 196 (P): CA 66.313 66.313 66.020 0.293 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.972 115.972 117.359 -1.387 RESID 197 (D): C 179.114 179.114 178.063 1.051 RESID 197 (D): CA 56.882 56.882 56.363 0.519 RESID 197 (D): CB 40.323 40.323 40.595 -0.272 RESID 197 (D): H 7.626 7.626 9.234 -1.608 RESID 198 (C): N 116.920 116.920 119.298 -2.378 RESID 198 (C): C 176.548 176.548 176.124 0.424 RESID 198 (C): CA 63.112 63.112 61.804 1.308 RESID 198 (C): CB 27.065 27.065 28.261 -1.196 RESID 198 (C): H 8.484 8.484 7.886 0.598 RESID 199 (K): N 122.047 122.047 120.999 1.048 RESID 199 (K): C 178.115 178.115 178.456 -0.341 RESID 199 (K): CA 60.964 60.964 60.008 0.957 RESID 199 (K): CB 31.374 31.374 32.349 -0.975 RESID 199 (K): H 9.403 9.403 8.554 0.849 RESID 200 (T): N 113.368 113.368 112.662 0.706 RESID 200 (T): C 176.421 176.421 176.563 -0.142 RESID 200 (T): CA 66.219 66.219 65.754 0.465 RESID 200 (T): CB 68.305 68.305 68.403 -0.098 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.754 1.000 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.389 -1.217 RESID 202 (L): C 180.658 180.658 178.951 1.707 RESID 202 (L): CA 57.088 57.088 57.714 -0.625 RESID 202 (L): CB 40.987 40.987 41.439 -0.452 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.580 0.784 RESID 203 (K): C 178.347 178.347 177.097 1.250 RESID 203 (K): CA 58.297 58.297 57.952 0.345 RESID 203 (K): CB 30.704 30.704 32.543 -1.839 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.086 -0.577 RESID 204 (A): C 178.811 178.811 177.592 1.219 RESID 204 (A): CA 52.929 52.929 51.775 1.154 RESID 204 (A): CB 17.493 17.493 19.317 -1.824 RESID 204 (A): H 7.076 7.076 7.425 -0.349 RESID 205 (L): N 118.566 118.566 120.208 -1.642 RESID 205 (L): C 178.468 178.468 177.614 0.854 RESID 205 (L): CA 55.890 55.890 54.218 1.672 RESID 205 (L): CB 41.396 41.396 42.633 -1.236 RESID 205 (L): H 7.325 7.325 7.254 0.071 RESID 206 (G): N 104.977 104.977 107.440 -2.463 RESID 206 (G): C 171.732 171.732 174.929 -3.197 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.392 7.392 8.433 -1.041 RESID 207 (P): C 178.103 178.103 177.614 0.489 RESID 207 (P): CA 63.017 63.017 63.915 -0.898 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.870 3.120 RESID 208 (G): C 174.548 174.548 173.993 0.555 RESID 208 (G): CA 44.911 44.911 44.198 0.713 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.857 -0.186 RESID 209 (A): C 177.737 177.737 177.385 0.352 RESID 209 (A): CA 52.003 52.003 52.516 -0.513 RESID 209 (A): CB 18.649 18.649 19.214 -0.565 RESID 209 (A): H 7.060 7.060 7.722 -0.662 RESID 210 (T): N 113.573 113.573 114.737 -1.164 RESID 210 (T): C 175.876 175.876 176.049 -0.173 RESID 210 (T): CA 59.969 59.969 61.601 -1.632 RESID 210 (T): CB 70.921 70.921 70.163 0.758 RESID 210 (T): H 8.509 8.509 8.011 0.498 RESID 211 (L): N 122.818 122.818 124.141 -1.323 RESID 211 (L): C 179.156 179.156 179.138 0.018 RESID 211 (L): CA 57.717 57.717 58.816 -1.099 RESID 211 (L): CB 40.094 40.094 41.243 -1.149 RESID 211 (L): H 8.808 8.808 8.720 0.088 RESID 212 (E): N 117.954 117.954 119.390 -1.436 RESID 212 (E): C 179.562 179.562 178.801 0.761 RESID 212 (E): CA 59.912 59.912 59.995 -0.083 RESID 212 (E): CB 28.175 28.175 29.287 -1.112 RESID 212 (E): H 8.486 8.486 8.668 -0.182 RESID 213 (E): N 120.923 120.923 120.139 0.784 RESID 213 (E): C 180.145 180.145 178.799 1.346 RESID 213 (E): CA 59.008 59.008 58.907 0.101 RESID 213 (E): CB 28.702 28.702 29.143 -0.441 RESID 213 (E): H 7.686 7.686 7.560 0.126 RESID 214 (M): N 120.367 120.367 119.272 1.095 RESID 214 (M): C 177.479 177.479 178.519 -1.040 RESID 214 (M): CA 59.799 59.799 59.853 -0.054 RESID 214 (M): CB 32.189 32.189 32.574 -0.385 RESID 214 (M): H 8.438 8.438 8.400 0.038 RESID 215 (M): N 117.265 117.265 119.583 -2.318 RESID 215 (M): C 179.727 179.727 178.224 1.503 RESID 215 (M): CA 58.940 58.940 58.485 0.455 RESID 215 (M): CB 31.807 31.807 32.124 -0.317 RESID 215 (M): H 8.680 8.680 8.400 0.280 RESID 216 (T): N 117.065 117.065 115.550 1.515 RESID 216 (T): C 176.723 176.723 177.151 -0.428 RESID 216 (T): CA 66.075 66.075 66.150 -0.075 RESID 216 (T): CB 68.120 68.120 68.745 -0.625 RESID 216 (T): H 8.238 8.238 7.994 0.244 RESID 217 (A): N 123.284 123.284 124.425 -1.141 RESID 217 (A): C 179.598 179.598 178.378 1.220 RESID 217 (A): CA 54.428 54.428 54.413 0.015 RESID 217 (A): CB 18.026 18.026 18.576 -0.550 RESID 217 (A): H 7.900 7.900 8.077 -0.177 RESID 218 (C): N 111.318 111.318 116.135 -4.817 RESID 218 (C): C 175.569 175.569 174.063 1.506 RESID 218 (C): CA 59.945 59.945 58.071 1.875 RESID 218 (C): CB 27.627 27.627 28.440 -0.813 RESID 218 (C): H 7.318 7.318 7.635 -0.317 RESID 219 (Q): N 122.549 122.549 121.572 0.977 RESID 219 (Q): C 176.515 176.515 176.364 0.151 RESID 219 (Q): CA 57.863 57.863 56.933 0.930 RESID 219 (Q): CB 27.685 27.685 28.177 -0.492 RESID 219 (Q): H 7.437 7.437 7.376 0.061 RESID 220 (G): N 110.115 110.115 113.387 -3.272 RESID 220 (G): C 174.546 174.546 174.075 0.471 RESID 220 (G): CA 44.931 44.931 45.422 -0.491 RESID 220 (G): H 8.555 8.555 8.729 -0.174 N HA C CA CB H RESID 3 (V): -0.206 ----- -0.286 -1.807 -2.095 -0.165 RESID 4 (Q): 0.408 ----- 1.244 -0.062 -0.919 -0.221 RESID 5 (N): 1.920 ----- -0.263 -2.936 -1.504 0.035 RESID 6 (L): -4.989 ----- 1.355 -0.093 -1.600 -0.574 RESID 7 (Q): -1.229 ----- -0.029 0.170 -0.611 -0.676 RESID 8 (G): 1.022 ----- 0.310 -0.174 ----- 0.362 RESID 9 (Q): 1.447 ----- -0.432 -1.112 -0.447 -0.164 RESID 10 (M): -1.922 ----- -0.410 -0.513 -0.682 -0.222 RESID 11 (V): 3.746 ----- 0.381 0.746 -0.387 0.064 RESID 12 (H): -0.246 ----- ----- 0.945 0.720 -0.012 RESID 13 (Q): -0.918 ----- -0.299 -0.492 0.722 0.161 RESID 14 (A): -1.017 ----- 0.297 -0.459 -1.661 -0.034 RESID 15 (I): -1.102 ----- -1.803 -0.192 -0.562 -0.321 RESID 16 (S): 0.690 ----- 0.011 -1.814 -0.339 -0.079 RESID 17 (P): ----- ----- 0.402 -0.683 -0.866 ----- RESID 18 (R): -0.683 ----- 1.174 -0.592 -1.048 -0.674 RESID 19 (T): 2.137 ----- -0.914 -0.915 -0.657 0.281 RESID 20 (L): -1.032 ----- -0.672 -0.575 -1.227 -0.642 RESID 21 (N): -1.152 ----- 0.075 -0.796 -1.159 0.219 RESID 22 (A): -0.987 ----- ----- -0.757 -0.619 -0.280 RESID 23 (W): ----- ----- -2.193 -2.009 -0.551 ----- RESID 24 (V): 0.139 ----- 0.459 0.017 -0.522 0.115 RESID 25 (K): -3.469 ----- 0.069 -1.047 -1.548 0.187 RESID 26 (V): ----- ----- -0.541 -1.027 ----- ----- RESID 27 (V): 1.679 ----- 1.319 -0.785 -0.841 -0.119 RESID 28 (E): 0.714 ----- -0.774 -0.529 -0.549 0.576 RESID 29 (E): -1.920 ----- -0.221 -0.071 -0.492 -0.032 RESID 30 (K): -3.620 ----- 0.850 1.026 1.283 0.051 RESID 31 (A): 0.225 ----- -2.791 -1.860 -1.985 0.462 RESID 32 (F): -3.475 ----- 0.064 1.494 -1.609 -1.023 RESID 33 (S): -2.628 ----- -1.418 0.701 -1.477 -0.483 RESID 34 (P): ----- ----- 0.553 0.518 -0.887 ----- RESID 35 (E): -1.889 ----- -1.037 -0.316 -0.088 0.774 RESID 36 (V): -2.473 ----- -0.372 -1.401 -1.372 0.385 RESID 37 (I): -0.851 ----- 0.514 0.016 -1.513 -0.134 RESID 38 (P): ----- ----- 1.158 -0.965 -1.941 ----- RESID 39 (M): -0.179 ----- -0.982 0.322 -0.534 -0.501 RESID 40 (F): -0.014 ----- 1.440 -0.224 -1.363 -0.243 RESID 41 (S): -0.811 ----- 0.008 0.521 ----- 0.142 RESID 42 (A): -1.255 ----- -0.072 -0.111 -1.515 0.254 RESID 44 (S): -2.924 ----- 0.973 -1.064 0.130 -0.462 RESID 45 (E): 3.724 ----- 0.726 0.234 -0.886 -0.201 RESID 46 (G): 4.904 ----- 0.377 0.256 ----- 0.600 RESID 47 (A): -4.378 ----- 1.383 0.620 -0.243 -0.043 RESID 48 (T): -6.769 ----- 0.074 -0.936 0.328 0.541 RESID 49 (P): ----- ----- -1.514 0.493 -1.907 ----- RESID 50 (Q): -0.829 ----- 1.101 0.547 -0.188 0.375 RESID 51 (D): 0.424 ----- -0.814 -0.055 0.043 0.256 RESID 52 (L): 0.646 ----- -0.132 -0.498 -2.333 -0.295 RESID 53 (N): 0.932 ----- 0.587 -0.026 -1.839 0.198 RESID 54 (T): 2.156 ----- 0.732 -0.350 -1.319 0.336 RESID 55 (M): 0.985 ----- 0.183 1.954 0.519 -0.077 RESID 56 (L): 0.919 ----- -0.443 0.134 -1.100 0.475 RESID 57 (N): -2.137 ----- -0.637 -1.248 -1.221 -0.275 RESID 58 (T): -3.031 ----- -0.714 -1.607 -0.147 -0.386 RESID 59 (V): 4.401 ----- -0.647 2.034 -0.727 -0.241 RESID 60 (G): 2.262 ----- -0.783 -2.405 ----- 0.693 RESID 61 (G): 0.418 ----- -1.481 -1.043 ----- -0.186 RESID 62 (H): -3.531 ----- ----- -0.318 0.410 0.459 RESID 63 (Q): -5.051 ----- 1.507 0.981 -0.719 0.298 RESID 64 (A): 0.092 ----- 1.436 -0.116 -0.802 0.196 RESID 65 (A): 0.362 ----- -0.050 -0.678 -1.151 -0.313 RESID 66 (M): -2.546 ----- 1.104 -2.087 -2.347 -0.143 RESID 67 (Q): 2.172 ----- -0.076 -0.380 -1.292 -0.016 RESID 68 (M): -0.796 ----- 1.257 0.633 -0.471 -0.125 RESID 69 (L): 3.372 ----- -0.393 0.528 -0.526 -0.097 RESID 70 (K): -0.607 ----- 0.260 -1.021 -1.471 -0.048 RESID 71 (E): 0.907 ----- 0.252 0.057 -0.739 0.236 RESID 72 (T): 1.041 ----- -0.570 -0.439 -0.505 0.120 RESID 73 (I): 0.264 ----- -0.741 -0.424 -0.818 -0.321 RESID 74 (N): -1.172 ----- 1.037 -1.180 -1.166 -0.406 RESID 75 (E): 1.454 ----- 0.944 -0.161 -0.787 0.056 RESID 76 (E): 1.662 ----- 0.910 -0.649 -2.323 -0.019 RESID 77 (A): 3.030 ----- -0.689 -0.422 -1.331 0.314 RESID 78 (A): -0.907 ----- 1.406 -0.717 -1.466 -0.286 RESID 79 (E): 2.484 ----- -0.073 -0.874 -1.528 0.075 RESID 80 (W): -0.506 ----- 1.199 0.874 -0.861 -0.323 RESID 81 (D): 1.037 ----- 0.542 0.085 -1.933 -0.069 RESID 82 (R): 2.678 ----- -0.311 0.952 0.038 0.270 RESID 83 (L): -1.489 ----- -0.812 -1.788 -0.685 -0.473 RESID 84 (H): 3.164 ----- ----- 0.124 -1.970 -0.316 RESID 85 (P): ----- ----- 0.237 0.080 -1.505 ----- RESID 86 (V): 2.036 ----- 0.234 -0.960 -0.471 0.080 RESID 87 (H): 4.257 ----- ----- 0.847 -0.905 1.016 RESID 88 (A): -0.591 ----- -0.811 -0.849 -0.364 -0.371 RESID 89 (G): -0.113 ----- -1.744 0.013 ----- -0.373 RESID 90 (P): ----- ----- 0.510 -0.397 -1.541 ----- RESID 91 (I): 5.103 ----- 0.305 -0.648 -0.819 0.172 RESID 92 (A): 0.827 ----- -2.275 -0.571 -1.191 -0.200 RESID 93 (P): ----- ----- 0.983 -0.876 -1.249 ----- RESID 94 (G): 8.547 ----- 0.397 -0.035 ----- 0.477 RESID 95 (Q): 1.202 ----- -0.110 -0.090 -2.334 -0.124 RESID 96 (M): 1.773 ----- 0.201 0.840 -0.872 0.109 RESID 97 (R): -0.880 ----- -1.200 -1.585 -1.986 0.075 RESID 98 (E): -2.249 ----- -0.333 -0.794 -0.690 -0.162 RESID 99 (P): ----- ----- 0.452 0.251 ----- ----- RESID 100 (R): 1.278 ----- 0.015 -1.264 -1.701 1.232 RESID 101 (G): 8.463 ----- 0.075 0.627 ----- 2.394 RESID 102 (S): -0.232 ----- 1.090 -0.145 -1.043 0.827 RESID 103 (D): -0.411 ----- 1.895 -0.485 0.252 -0.047 RESID 104 (I): 7.110 ----- -3.787 1.306 -1.687 -0.053 RESID 105 (A): -5.680 ----- -0.319 -1.534 -1.542 -0.633 RESID 106 (G): -4.313 ----- -1.761 -0.806 ----- -0.356 RESID 107 (T): -1.510 ----- 1.360 -1.494 -0.796 0.207 RESID 108 (T): -6.435 ----- -0.883 -0.971 -0.798 -0.512 RESID 109 (S): -4.556 ----- 0.412 -3.236 -0.862 -0.700 RESID 110 (T): -1.037 ----- 0.177 -0.953 0.390 0.433 RESID 111 (L): -0.862 ----- -0.121 -1.065 -1.218 0.039 RESID 112 (Q): -1.039 ----- 1.190 -0.539 -0.997 -0.714 RESID 113 (E): 1.202 ----- -1.297 -0.739 -0.866 -0.049 RESID 114 (Q): -1.192 ----- -0.409 0.116 -1.992 -0.228 RESID 115 (I): -1.666 ----- 1.194 0.378 -0.493 -0.049 RESID 116 (G): 3.214 ----- 0.437 -0.063 ----- -0.012 RESID 117 (W): 0.846 ----- 0.734 2.907 -2.649 0.381 RESID 118 (M): -1.700 ----- 0.091 1.467 1.546 0.075 RESID 119 (T): -3.632 ----- -0.925 -0.882 0.352 0.021 RESID 120 (H): 0.386 ----- ----- 0.382 -3.230 -0.710 RESID 121 (N): -0.426 ----- -0.810 -1.839 0.978 -0.101 RESID 123 (P): ----- ----- 1.447 0.499 -0.486 ----- RESID 124 (I): 0.967 ----- 1.472 1.541 -0.666 -0.460 RESID 125 (P): ----- ----- -0.789 0.310 -1.961 ----- RESID 126 (V): -2.361 ----- -0.609 -0.343 -0.605 0.858 RESID 127 (G): -2.343 ----- -0.845 -0.497 ----- -0.777 RESID 128 (E): -0.192 ----- 0.927 -1.309 -1.088 -0.040 RESID 129 (I): 1.831 ----- -1.417 1.167 0.638 0.007 RESID 130 (Y): -2.994 ----- 0.921 -5.132 -1.933 -0.552 RESID 131 (K): -2.553 ----- -1.173 0.168 -1.092 0.092 RESID 132 (R): -0.867 ----- 0.193 0.154 -1.292 -0.380 RESID 133 (W): 2.655 ----- -0.525 -1.001 0.184 0.249 RESID 134 (I): -0.354 ----- -0.046 -0.808 -0.549 0.451 RESID 135 (I): 1.554 ----- 0.381 0.389 -1.088 0.610 RESID 136 (L): 2.008 ----- 1.831 0.327 -1.093 -0.016 RESID 137 (G): 1.337 ----- -0.520 -0.134 ----- 0.051 RESID 138 (L): 0.350 ----- 0.099 -0.034 -0.429 1.077 RESID 139 (N): 0.321 ----- 0.312 -0.024 0.090 0.258 RESID 140 (K): -0.672 ----- -0.109 0.152 -0.780 -0.047 RESID 141 (I): 0.354 ----- 0.369 -0.646 -0.680 -0.129 RESID 142 (V): -0.093 ----- 0.972 -0.813 -0.471 0.195 RESID 143 (R): -1.216 ----- -0.902 -0.963 -1.249 -0.568 RESID 144 (M): -1.563 ----- -0.084 -0.315 -1.097 0.097 RESID 145 (Y): -1.038 ----- 1.256 1.256 -0.084 0.117 RESID 146 (S): 2.092 ----- ----- 0.913 -0.037 0.312 RESID 147 (P): ----- ----- 0.962 -1.161 -1.002 ----- RESID 148 (T): 9.103 ----- 1.078 2.793 -2.475 0.718 RESID 149 (S): 1.118 ----- 2.807 -1.994 1.024 -0.546 RESID 150 (I): 4.421 ----- -1.054 0.193 -1.405 0.715 RESID 151 (L): -3.818 ----- 1.019 -1.493 -0.704 -0.525 RESID 152 (D): 3.972 ----- 0.257 0.659 1.179 -0.718 RESID 153 (I): -1.249 ----- -1.368 -1.193 -0.795 -0.083 RESID 154 (R): -1.885 ----- 0.621 -0.291 -0.907 0.230 RESID 155 (Q): 1.710 ----- 0.715 -0.664 -2.858 0.056 RESID 156 (G): 3.357 ----- -1.388 1.250 ----- 0.784 RESID 157 (P): ----- ----- -0.486 0.543 -2.433 ----- RESID 158 (K): -1.622 ----- -0.173 -1.682 -1.908 0.442 RESID 159 (E): 4.543 ----- -0.229 -0.644 0.618 -0.621 RESID 160 (P): ----- ----- 0.596 -0.243 -0.572 ----- RESID 161 (F): 3.412 ----- -0.125 0.137 -1.313 0.225 RESID 162 (R): -1.383 ----- 0.020 0.207 -0.049 0.657 RESID 163 (D): -1.322 ----- 0.606 0.035 -1.460 -0.848 RESID 164 (Y): 2.925 ----- -1.808 -1.890 -0.888 -0.080 RESID 165 (V): 1.485 ----- -0.071 -0.961 -0.565 0.170 RESID 166 (D): -1.713 ----- -0.188 -0.281 0.291 -0.373 RESID 167 (R): -0.514 ----- 0.237 0.212 -0.487 -0.070 RESID 168 (F): 3.499 ----- 0.102 -0.107 -0.389 0.399 RESID 169 (Y): -2.602 ----- 1.491 0.499 -2.017 -0.166 RESID 170 (K): 1.751 ----- 0.246 0.101 -0.561 -0.186 RESID 171 (T): 0.286 ----- -0.391 -0.058 -0.780 -0.294 RESID 172 (L): 0.725 ----- -0.723 -0.462 -0.427 -0.243 RESID 173 (R): -2.010 ----- -0.217 -0.529 -0.475 -0.141 RESID 174 (A): 2.515 ----- 1.295 0.916 -1.327 0.220 RESID 175 (E): 0.203 ----- ----- 2.046 -1.031 0.552 RESID 176 (Q): ----- ----- 1.563 0.406 -1.076 ----- RESID 177 (A): -3.384 ----- 1.948 1.988 -3.021 -0.238 RESID 178 (S): -1.059 ----- -0.902 -0.841 -1.354 -0.299 RESID 179 (Q): 0.096 ----- ----- -2.817 -0.090 -0.692 RESID 182 (K): ----- ----- -1.809 ----- ----- ----- RESID 183 (N): 0.399 ----- -1.839 -3.189 -0.363 -0.004 RESID 184 (A): 1.325 ----- -0.703 -1.690 -0.286 0.464 RESID 185 (A): 1.367 ----- -0.580 -2.500 -0.906 0.316 RESID 186 (T): 4.688 ----- -1.369 -0.899 -0.578 0.065 RESID 187 (E): 0.260 ----- 0.398 0.673 -1.926 0.359 RESID 188 (T): -0.495 ----- 0.554 -0.007 -1.923 -0.595 RESID 189 (L): -0.006 ----- -0.829 -1.104 0.060 -0.150 RESID 190 (L): -0.520 ----- 2.466 -0.783 -0.571 -0.183 RESID 191 (V): 4.798 ----- -1.154 1.300 -0.257 0.055 RESID 192 (Q): -3.891 ----- -0.065 -0.179 -0.636 -0.792 RESID 193 (N): 0.773 ----- 0.917 -0.516 -1.603 -0.617 RESID 194 (A): 2.252 ----- -1.059 -0.631 -1.700 -0.260 RESID 195 (N): -0.082 ----- -2.380 -1.273 -2.863 0.609 RESID 196 (P): ----- ----- 0.756 0.293 -0.604 ----- RESID 197 (D): -1.387 ----- 1.051 0.519 -0.272 -1.608 RESID 198 (C): -2.378 ----- 0.424 1.308 -1.196 0.598 RESID 199 (K): 1.048 ----- -0.341 0.957 -0.975 0.849 RESID 200 (T): 0.706 ----- -0.142 0.465 -0.098 -0.188 RESID 201 (I): 1.000 ----- 0.118 -0.005 -0.587 -0.341 RESID 202 (L): -1.217 ----- 1.707 -0.625 -0.452 -0.081 RESID 203 (K): 0.784 ----- 1.250 0.345 -1.839 -0.062 RESID 204 (A): -0.577 ----- 1.219 1.154 -1.824 -0.349 RESID 205 (L): -1.642 ----- 0.854 1.672 -1.236 0.071 RESID 206 (G): -2.463 ----- -3.197 -0.418 ----- -1.041 RESID 207 (P): ----- ----- 0.489 -0.898 -1.157 ----- RESID 208 (G): 3.120 ----- 0.555 0.713 ----- 0.570 RESID 209 (A): -0.186 ----- 0.352 -0.513 -0.565 -0.662 RESID 210 (T): -1.164 ----- -0.173 -1.632 0.758 0.498 RESID 211 (L): -1.323 ----- 0.018 -1.099 -1.149 0.088 RESID 212 (E): -1.436 ----- 0.761 -0.083 -1.112 -0.182 RESID 213 (E): 0.784 ----- 1.346 0.101 -0.441 0.126 RESID 214 (M): 1.095 ----- -1.040 -0.054 -0.385 0.038 RESID 215 (M): -2.318 ----- 1.503 0.455 -0.317 0.280 RESID 216 (T): 1.515 ----- -0.428 -0.075 -0.625 0.244 RESID 217 (A): -1.141 ----- 1.220 0.015 -0.550 -0.177 RESID 218 (C): -4.817 ----- 1.506 1.875 -0.813 -0.317 RESID 219 (Q): 0.977 ----- 0.151 0.930 -0.492 0.061 RESID 220 (G): -3.272 ----- 0.471 -0.491 ----- -0.174 DATA CS_STAT_INFO N RMS: 2.560 ppm Count: 196 Average Difference: -0.070 +/- 2.566 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 206 Average Difference: -0.056 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 214 Average Difference: 0.268 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 196 Average Difference: 0.903 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 196 Average Difference: 0.006 +/- 0.461 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.756 5.035 RESID 2 (I): C 175.063 175.063 174.486 0.577 RESID 2 (I): CA 60.065 60.065 59.865 0.200 RESID 2 (I): CB 36.867 36.867 41.153 -4.286 RESID 2 (I): H 8.831 8.831 8.072 0.759 RESID 3 (V): N 123.354 123.354 124.425 -1.071 RESID 3 (V): C 173.617 173.617 173.559 0.058 RESID 3 (V): CA 58.823 58.823 60.104 -1.281 RESID 3 (V): CB 34.329 34.329 37.082 -2.753 RESID 3 (V): H 8.860 8.860 9.011 -0.151 RESID 4 (Q): N 122.481 122.481 123.679 -1.198 RESID 4 (Q): C 176.888 176.888 175.617 1.271 RESID 4 (Q): CA 54.550 54.550 54.672 -0.122 RESID 4 (Q): CB 29.830 29.830 30.603 -0.773 RESID 4 (Q): H 8.296 8.296 8.533 -0.237 RESID 5 (N): N 124.947 124.947 123.019 1.928 RESID 5 (N): C 177.119 177.119 177.352 -0.233 RESID 5 (N): CA 50.735 50.735 53.621 -2.886 RESID 5 (N): CB 38.044 38.044 39.524 -1.480 RESID 5 (N): H 8.826 8.826 8.771 0.055 RESID 6 (L): N 119.183 119.183 123.850 -4.667 RESID 6 (L): C 178.117 178.117 177.182 0.935 RESID 6 (L): CA 56.988 56.988 57.176 -0.188 RESID 6 (L): CB 40.486 40.486 42.196 -1.710 RESID 6 (L): H 8.105 8.105 8.698 -0.593 RESID 7 (Q): N 116.388 116.388 117.649 -1.261 RESID 7 (Q): C 176.227 176.227 175.963 0.264 RESID 7 (Q): CA 55.791 55.791 55.745 0.046 RESID 7 (Q): CB 27.704 27.704 28.797 -1.093 RESID 7 (Q): H 7.501 7.501 8.541 -1.040 RESID 8 (G): N 108.183 108.183 106.049 2.134 RESID 8 (G): C 174.173 174.173 173.960 0.213 RESID 8 (G): CA 45.064 45.064 45.138 -0.074 RESID 8 (G): H 8.026 8.026 7.559 0.467 RESID 9 (Q): N 120.487 120.487 119.153 1.334 RESID 9 (Q): C 175.131 175.131 175.518 -0.387 RESID 9 (Q): CA 53.886 53.886 55.107 -1.221 RESID 9 (Q): CB 28.735 28.735 29.205 -0.470 RESID 9 (Q): H 7.851 7.851 8.004 -0.153 RESID 10 (M): N 121.210 121.210 122.562 -1.352 RESID 10 (M): C 175.932 175.932 176.677 -0.745 RESID 10 (M): CA 53.785 53.785 53.804 -0.019 RESID 10 (M): CB 30.347 30.347 30.933 -0.586 RESID 10 (M): H 8.400 8.400 8.604 -0.204 RESID 11 (V): N 120.416 120.416 120.379 0.037 RESID 11 (V): C 174.205 174.205 174.243 -0.038 RESID 11 (V): CA 59.235 59.235 59.096 0.139 RESID 11 (V): CB 34.596 34.596 35.157 -0.561 RESID 11 (V): H 9.040 9.040 8.922 0.118 RESID 12 (H): N 121.909 121.909 119.403 2.506 RESID 12 (H): CA 56.870 56.870 54.071 2.799 RESID 12 (H): CB 31.668 31.668 30.375 1.293 RESID 12 (H): H 8.642 8.642 7.767 0.875 RESID 13 (Q): N 126.082 126.082 123.890 2.192 RESID 13 (Q): C 173.720 173.720 174.657 -0.937 RESID 13 (Q): CA 53.626 53.626 54.018 -0.392 RESID 13 (Q): CB 31.475 31.475 30.050 1.425 RESID 13 (Q): H 7.896 7.896 8.200 -0.304 RESID 14 (A): N 125.781 125.781 127.312 -1.531 RESID 14 (A): C 178.131 178.131 177.952 0.179 RESID 14 (A): CA 51.739 51.739 52.282 -0.543 RESID 14 (A): CB 18.009 18.009 19.568 -1.559 RESID 14 (A): H 8.247 8.247 8.346 -0.099 RESID 15 (I): N 121.877 121.877 121.574 0.303 RESID 15 (I): C 174.650 174.650 176.742 -2.092 RESID 15 (I): CA 61.603 61.603 61.590 0.013 RESID 15 (I): CB 37.613 37.613 37.944 -0.331 RESID 15 (I): H 8.202 8.202 8.412 -0.210 RESID 16 (S): N 123.697 123.697 121.830 1.867 RESID 16 (S): C 174.298 174.298 174.533 -0.235 RESID 16 (S): CA 55.836 55.836 56.652 -0.816 RESID 16 (S): CB 63.057 63.057 64.243 -1.186 RESID 16 (S): H 8.384 8.384 8.424 -0.040 RESID 17 (P): C 178.827 178.827 178.105 0.722 RESID 17 (P): CA 64.869 64.869 65.202 -0.333 RESID 17 (P): CB 31.142 31.142 31.771 -0.629 RESID 18 (R): N 116.504 116.504 117.294 -0.790 RESID 18 (R): C 179.351 179.351 177.965 1.386 RESID 18 (R): CA 58.833 58.833 59.860 -1.027 RESID 18 (R): CB 28.926 28.926 30.096 -1.170 RESID 18 (R): H 7.897 7.897 7.678 0.219 RESID 19 (T): N 119.908 119.908 117.750 2.158 RESID 19 (T): C 175.817 175.817 176.739 -0.922 RESID 19 (T): CA 65.762 65.762 66.694 -0.932 RESID 19 (T): CB 67.762 67.762 68.401 -0.639 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 121.649 -0.303 RESID 20 (L): C 178.591 178.591 178.831 -0.240 RESID 20 (L): CA 57.830 57.830 58.236 -0.406 RESID 20 (L): CB 40.426 40.426 41.485 -1.059 RESID 20 (L): H 7.956 7.956 8.555 -0.599 RESID 21 (N): N 116.331 116.331 117.339 -1.008 RESID 21 (N): C 177.526 177.526 177.374 0.152 RESID 21 (N): CA 55.679 55.679 56.160 -0.481 RESID 21 (N): CB 37.657 37.657 38.349 -0.692 RESID 21 (N): H 8.517 8.517 8.300 0.217 RESID 22 (A): N 122.526 122.526 123.332 -0.806 RESID 22 (A): CA 54.428 54.428 55.155 -0.727 RESID 22 (A): CB 17.409 17.409 18.114 -0.705 RESID 22 (A): H 7.702 7.702 7.961 -0.259 RESID 23 (W): C 175.906 175.906 178.097 -2.191 RESID 23 (W): CA 58.122 58.122 60.180 -2.058 RESID 23 (W): CB 29.341 29.341 29.846 -0.505 RESID 24 (V): N 118.480 118.480 119.598 -1.118 RESID 24 (V): C 178.306 178.306 177.516 0.790 RESID 24 (V): CA 66.097 66.097 65.717 0.380 RESID 24 (V): CB 30.675 30.675 31.509 -0.834 RESID 24 (V): H 8.221 8.221 8.181 0.040 RESID 25 (K): N 118.035 118.035 120.964 -2.929 RESID 25 (K): C 178.704 178.704 178.553 0.151 RESID 25 (K): CA 58.386 58.386 59.765 -1.379 RESID 25 (K): CB 30.792 30.792 32.303 -1.510 RESID 25 (K): H 7.698 7.698 7.506 0.192 RESID 26 (V): C 177.469 177.469 177.997 -0.528 RESID 26 (V): CA 65.601 65.601 66.652 -1.051 RESID 27 (V): N 120.533 120.533 118.748 1.785 RESID 27 (V): C 179.017 179.017 177.775 1.242 RESID 27 (V): CA 65.302 65.302 66.005 -0.703 RESID 27 (V): CB 29.846 29.846 30.644 -0.798 RESID 27 (V): H 7.246 7.246 7.368 -0.122 RESID 28 (E): N 119.999 119.999 118.954 1.045 RESID 28 (E): C 178.548 178.548 179.255 -0.707 RESID 28 (E): CA 58.829 58.829 59.471 -0.642 RESID 28 (E): CB 28.996 28.996 29.487 -0.491 RESID 28 (E): H 8.163 8.163 7.502 0.661 RESID 29 (E): N 116.358 116.358 118.998 -2.640 RESID 29 (E): C 178.425 178.425 178.898 -0.473 RESID 29 (E): CA 58.042 58.042 57.878 0.164 RESID 29 (E): CB 29.953 29.953 30.262 -0.309 RESID 29 (E): H 8.002 8.002 8.028 -0.026 RESID 30 (K): N 115.943 115.943 120.273 -4.330 RESID 30 (K): C 176.723 176.723 175.687 1.036 RESID 30 (K): CA 54.979 54.979 53.964 1.015 RESID 30 (K): CB 31.428 31.428 29.963 1.464 RESID 30 (K): H 8.310 8.310 8.340 -0.030 RESID 31 (A): N 123.665 123.665 123.391 0.274 RESID 31 (A): C 174.015 174.015 176.743 -2.728 RESID 31 (A): CA 52.642 52.642 54.480 -1.838 RESID 31 (A): CB 16.588 16.588 18.481 -1.893 RESID 31 (A): H 7.781 7.781 7.298 0.483 RESID 32 (F): N 113.862 113.862 117.292 -3.430 RESID 32 (F): C 174.661 174.661 174.500 0.161 RESID 32 (F): CA 57.609 57.609 55.980 1.629 RESID 32 (F): CB 36.578 36.578 38.062 -1.484 RESID 32 (F): H 7.179 7.179 8.134 -0.955 RESID 33 (S): N 114.864 114.864 118.961 -4.097 RESID 33 (S): C 173.330 173.330 174.206 -0.876 RESID 33 (S): CA 56.575 56.575 58.058 -1.483 RESID 33 (S): CB 62.710 62.710 63.220 -0.510 RESID 33 (S): H 7.105 7.105 7.602 -0.497 RESID 34 (P): C 178.587 178.587 178.499 0.088 RESID 34 (P): CA 65.758 65.758 65.320 0.438 RESID 34 (P): CB 30.853 30.853 31.829 -0.976 RESID 35 (E): N 116.240 116.240 117.519 -1.279 RESID 35 (E): C 177.344 177.344 178.716 -1.372 RESID 35 (E): CA 58.325 58.325 58.974 -0.649 RESID 35 (E): CB 28.896 28.896 29.097 -0.201 RESID 35 (E): H 8.506 8.506 8.850 -0.344 RESID 36 (V): N 117.206 117.206 119.799 -2.593 RESID 36 (V): C 176.812 176.812 177.618 -0.806 RESID 36 (V): CA 64.643 64.643 66.193 -1.550 RESID 36 (V): CB 30.708 30.708 31.756 -1.048 RESID 36 (V): H 8.179 8.179 7.952 0.227 RESID 37 (I): N 119.576 119.576 120.449 -0.873 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.123 0.171 RESID 37 (I): CB 34.031 34.031 35.546 -1.515 RESID 37 (I): H 7.438 7.438 7.534 -0.096 RESID 38 (P): C 180.208 180.208 179.069 1.139 RESID 38 (P): CA 64.991 64.991 65.969 -0.978 RESID 38 (P): CB 29.647 29.647 31.594 -1.947 RESID 39 (M): N 116.413 116.413 116.588 -0.175 RESID 39 (M): C 177.328 177.328 178.330 -1.002 RESID 39 (M): CA 57.774 57.774 57.622 0.152 RESID 39 (M): CB 31.107 31.107 31.724 -0.617 RESID 39 (M): H 7.024 7.024 7.533 -0.509 RESID 40 (F): N 120.989 120.989 121.158 -0.169 RESID 40 (F): C 178.739 178.739 177.220 1.519 RESID 40 (F): CA 61.458 61.458 62.003 -0.545 RESID 40 (F): CB 37.571 37.571 38.933 -1.362 RESID 40 (F): H 8.736 8.736 8.987 -0.251 RESID 41 (S): N 114.834 114.834 116.201 -1.367 RESID 41 (S): C 175.784 175.784 176.553 -0.769 RESID 41 (S): CA 61.979 61.979 61.410 0.569 RESID 41 (S): H 8.329 8.329 8.136 0.193 RESID 42 (A): N 122.458 122.458 125.263 -2.805 RESID 42 (A): C 180.324 180.324 180.267 0.057 RESID 42 (A): CA 54.372 54.372 54.665 -0.293 RESID 42 (A): CB 17.418 17.418 18.568 -1.150 RESID 42 (A): H 7.710 7.710 7.574 0.136 RESID 44 (S): N 109.668 109.668 110.696 -1.028 RESID 44 (S): C 174.789 174.789 174.154 0.635 RESID 44 (S): CA 57.032 57.032 57.242 -0.210 RESID 44 (S): CB 62.801 62.801 62.541 0.260 RESID 44 (S): H 7.079 7.079 7.581 -0.502 RESID 45 (E): N 125.622 125.622 122.936 2.686 RESID 45 (E): C 178.227 178.227 177.380 0.847 RESID 45 (E): CA 57.752 57.752 57.338 0.414 RESID 45 (E): CB 28.288 28.288 29.075 -0.787 RESID 45 (E): H 7.015 7.015 7.250 -0.235 RESID 46 (G): N 115.828 115.828 110.821 5.007 RESID 46 (G): C 174.318 174.318 173.924 0.394 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.558 -4.274 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.973 0.726 RESID 47 (A): CB 19.291 19.291 19.337 -0.045 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.532 -6.083 RESID 48 (T): C 174.625 174.625 174.600 0.025 RESID 48 (T): CA 59.499 59.499 59.441 0.058 RESID 48 (T): CB 68.913 68.913 68.722 0.191 RESID 48 (T): H 8.718 8.718 7.965 0.753 RESID 49 (P): C 176.943 176.943 178.586 -1.643 RESID 49 (P): CA 66.751 66.751 66.223 0.528 RESID 49 (P): CB 29.736 29.736 31.626 -1.890 RESID 50 (Q): N 116.424 116.424 117.255 -0.831 RESID 50 (Q): C 178.919 178.919 177.789 1.130 RESID 50 (Q): CA 59.693 59.693 59.150 0.543 RESID 50 (Q): CB 28.084 28.084 28.309 -0.225 RESID 50 (Q): H 8.342 8.342 7.953 0.389 RESID 51 (D): N 120.826 120.826 120.332 0.494 RESID 51 (D): C 178.224 178.224 179.001 -0.777 RESID 51 (D): CA 57.228 57.228 57.198 0.030 RESID 51 (D): CB 40.617 40.617 40.492 0.125 RESID 51 (D): H 7.919 7.919 7.599 0.320 RESID 52 (L): N 120.317 120.317 119.845 0.472 RESID 52 (L): C 178.982 178.982 178.967 0.015 RESID 52 (L): CA 57.690 57.690 58.135 -0.445 RESID 52 (L): CB 39.442 39.442 41.733 -2.291 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.238 0.925 RESID 53 (N): C 178.149 178.149 177.542 0.607 RESID 53 (N): CA 56.040 56.040 56.088 -0.048 RESID 53 (N): CB 36.716 36.716 38.312 -1.596 RESID 53 (N): H 8.595 8.595 8.377 0.218 RESID 54 (T): N 120.183 120.183 118.129 2.054 RESID 54 (T): C 177.093 177.093 176.771 0.322 RESID 54 (T): CA 66.747 66.747 66.781 -0.034 RESID 54 (T): CB 67.605 67.605 68.563 -0.958 RESID 54 (T): H 8.362 8.362 7.999 0.363 RESID 55 (M): N 120.374 120.374 120.431 -0.057 RESID 55 (M): C 179.477 179.477 178.698 0.779 RESID 55 (M): CA 59.922 59.922 58.388 1.534 RESID 55 (M): CB 32.091 32.091 32.033 0.058 RESID 55 (M): H 7.905 7.905 7.948 -0.043 RESID 56 (L): N 121.034 121.034 120.512 0.522 RESID 56 (L): C 178.977 178.977 179.469 -0.492 RESID 56 (L): CA 57.690 57.690 58.323 -0.633 RESID 56 (L): CB 40.223 40.223 41.508 -1.285 RESID 56 (L): H 8.525 8.525 7.999 0.526 RESID 57 (N): N 116.447 116.447 118.563 -2.116 RESID 57 (N): C 177.102 177.102 178.165 -1.063 RESID 57 (N): CA 54.773 54.773 56.008 -1.234 RESID 57 (N): CB 37.490 37.490 37.968 -0.477 RESID 57 (N): H 8.375 8.375 8.673 -0.298 RESID 58 (T): N 111.724 111.724 115.515 -3.791 RESID 58 (T): C 174.958 174.958 175.708 -0.750 RESID 58 (T): CA 63.653 63.653 65.553 -1.900 RESID 58 (T): CB 68.986 68.986 69.140 -0.154 RESID 58 (T): H 7.483 7.483 7.745 -0.262 RESID 59 (V): N 120.153 120.153 114.512 5.641 RESID 59 (V): C 175.994 175.994 176.755 -0.761 RESID 59 (V): CA 62.564 62.564 60.281 2.283 RESID 59 (V): CB 30.523 30.523 31.627 -1.104 RESID 59 (V): H 7.307 7.307 7.436 -0.129 RESID 60 (G): N 113.309 113.309 110.587 2.722 RESID 60 (G): C 174.472 174.472 175.277 -0.805 RESID 60 (G): CA 44.892 44.892 47.185 -2.293 RESID 60 (G): H 8.197 8.197 7.473 0.724 RESID 61 (G): N 108.981 108.981 108.349 0.632 RESID 61 (G): C 173.931 173.931 175.348 -1.417 RESID 61 (G): CA 44.938 44.938 45.772 -0.834 RESID 61 (G): H 8.205 8.205 8.261 -0.056 RESID 62 (H): N 119.423 119.423 123.306 -3.883 RESID 62 (H): CA 55.375 55.375 54.697 0.678 RESID 62 (H): CB 28.338 28.338 28.580 -0.242 RESID 62 (H): H 8.249 8.249 7.582 0.667 RESID 63 (Q): N 120.112 120.112 124.873 -4.761 RESID 63 (Q): C 178.619 178.619 176.819 1.800 RESID 63 (Q): CA 60.016 60.016 59.399 0.617 RESID 63 (Q): CB 27.470 27.470 28.403 -0.933 RESID 63 (Q): H 8.312 8.312 8.076 0.236 RESID 64 (A): N 122.070 122.070 122.955 -0.885 RESID 64 (A): C 180.645 180.645 178.860 1.785 RESID 64 (A): CA 54.363 54.363 54.876 -0.513 RESID 64 (A): CB 16.830 16.830 18.019 -1.189 RESID 64 (A): H 8.646 8.646 8.630 0.016 RESID 65 (A): N 122.101 122.101 120.487 1.614 RESID 65 (A): C 179.165 179.165 179.004 0.161 RESID 65 (A): CA 54.323 54.323 54.768 -0.445 RESID 65 (A): CB 17.403 17.403 18.311 -0.908 RESID 65 (A): H 7.938 7.938 7.848 0.090 RESID 66 (M): N 115.922 115.922 118.435 -2.513 RESID 66 (M): C 179.437 179.437 178.382 1.055 RESID 66 (M): CA 56.210 56.210 58.277 -2.067 RESID 66 (M): CB 29.680 29.680 32.013 -2.333 RESID 66 (M): H 8.328 8.328 8.485 -0.157 RESID 67 (Q): N 120.598 120.598 118.453 2.145 RESID 67 (Q): C 178.374 178.374 178.679 -0.305 RESID 67 (Q): CA 58.420 58.420 58.783 -0.364 RESID 67 (Q): CB 26.882 26.882 28.302 -1.420 RESID 67 (Q): H 8.174 8.174 8.221 -0.047 RESID 68 (M): N 119.693 119.693 118.968 0.725 RESID 68 (M): C 179.669 179.669 179.070 0.599 RESID 68 (M): CA 58.406 58.406 59.436 -1.030 RESID 68 (M): CB 31.717 31.717 32.665 -0.948 RESID 68 (M): H 7.557 7.557 7.734 -0.177 RESID 69 (L): N 123.248 123.248 119.854 3.394 RESID 69 (L): C 178.454 178.454 178.801 -0.347 RESID 69 (L): CA 58.521 58.521 57.980 0.541 RESID 69 (L): CB 40.712 40.712 41.255 -0.543 RESID 69 (L): H 8.287 8.287 8.406 -0.119 RESID 70 (K): N 119.528 119.528 120.322 -0.794 RESID 70 (K): C 178.891 178.891 178.616 0.275 RESID 70 (K): CA 59.369 59.369 60.105 -0.736 RESID 70 (K): CB 30.800 30.800 32.307 -1.507 RESID 70 (K): H 8.306 8.306 8.360 -0.054 RESID 71 (E): N 119.059 119.059 118.154 0.905 RESID 71 (E): C 179.464 179.464 179.267 0.197 RESID 71 (E): CA 59.103 59.103 59.402 -0.299 RESID 71 (E): CB 28.395 28.395 29.586 -1.191 RESID 71 (E): H 8.163 8.163 7.972 0.191 RESID 72 (T): N 117.976 117.976 117.403 0.573 RESID 72 (T): C 175.916 175.916 176.310 -0.394 RESID 72 (T): CA 66.907 66.907 67.326 -0.420 RESID 72 (T): CB 68.163 68.163 68.806 -0.643 RESID 72 (T): H 7.794 7.794 7.705 0.089 RESID 73 (I): N 122.293 122.293 122.195 0.098 RESID 73 (I): C 176.844 176.844 177.707 -0.863 RESID 73 (I): CA 65.347 65.347 65.719 -0.372 RESID 73 (I): CB 37.020 37.020 37.867 -0.848 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 117.734 -0.778 RESID 74 (N): C 178.642 178.642 177.726 0.916 RESID 74 (N): CA 55.588 55.588 56.110 -0.522 RESID 74 (N): CB 37.023 37.023 37.793 -0.770 RESID 74 (N): H 8.165 8.165 8.611 -0.446 RESID 75 (E): N 122.128 122.128 120.823 1.305 RESID 75 (E): C 179.549 179.549 178.786 0.763 RESID 75 (E): CA 58.896 58.896 59.187 -0.291 RESID 75 (E): CB 28.408 28.408 29.420 -1.012 RESID 75 (E): H 7.915 7.915 7.917 -0.002 RESID 76 (E): N 120.857 120.857 119.242 1.615 RESID 76 (E): C 179.419 179.419 178.592 0.827 RESID 76 (E): CA 57.647 57.647 58.298 -0.651 RESID 76 (E): CB 26.078 26.078 28.344 -2.266 RESID 76 (E): H 8.090 8.090 8.137 -0.047 RESID 77 (A): N 124.318 124.318 121.487 2.831 RESID 77 (A): C 178.886 178.886 179.180 -0.294 RESID 77 (A): CA 54.437 54.437 54.975 -0.538 RESID 77 (A): CB 16.640 16.640 18.092 -1.452 RESID 77 (A): H 8.246 8.246 7.976 0.270 RESID 78 (A): N 119.667 119.667 120.742 -1.075 RESID 78 (A): C 181.374 181.374 179.295 2.079 RESID 78 (A): CA 54.261 54.261 54.771 -0.510 RESID 78 (A): CB 16.777 16.777 18.266 -1.489 RESID 78 (A): H 7.439 7.439 7.676 -0.237 RESID 79 (E): N 121.472 121.472 119.730 1.742 RESID 79 (E): C 178.435 178.435 178.289 0.146 RESID 79 (E): CA 58.099 58.099 58.822 -0.723 RESID 79 (E): CB 28.086 28.086 29.787 -1.701 RESID 79 (E): H 7.696 7.696 7.601 0.095 RESID 80 (W): N 121.572 121.572 122.343 -0.771 RESID 80 (W): C 179.617 179.617 177.994 1.623 RESID 80 (W): CA 61.361 61.361 60.971 0.390 RESID 80 (W): CB 28.839 28.839 29.660 -0.821 RESID 80 (W): H 8.413 8.413 8.758 -0.345 RESID 81 (D): N 120.002 120.002 118.509 1.493 RESID 81 (D): C 178.558 178.558 178.533 0.025 RESID 81 (D): CA 57.136 57.136 57.278 -0.142 RESID 81 (D): CB 38.951 38.951 39.917 -0.966 RESID 81 (D): H 8.161 8.161 8.144 0.017 RESID 82 (R): N 121.010 121.010 119.400 1.610 RESID 82 (R): C 178.218 178.218 178.334 -0.116 RESID 82 (R): CA 58.773 58.773 58.672 0.101 RESID 82 (R): CB 29.605 29.605 30.273 -0.668 RESID 82 (R): H 7.766 7.766 7.328 0.438 RESID 83 (L): N 117.107 117.107 118.284 -1.177 RESID 83 (L): C 176.303 176.303 177.122 -0.819 RESID 83 (L): CA 54.728 54.728 56.597 -1.869 RESID 83 (L): CB 41.570 41.570 42.462 -0.892 RESID 83 (L): H 7.525 7.525 7.737 -0.212 RESID 84 (H): N 117.358 117.358 115.370 1.988 RESID 84 (H): CA 52.667 52.667 52.487 0.180 RESID 84 (H): CB 26.492 26.492 29.791 -3.299 RESID 84 (H): H 7.603 7.603 7.845 -0.242 RESID 85 (P): C 177.121 177.121 176.869 0.252 RESID 85 (P): CA 62.693 62.693 62.704 -0.011 RESID 85 (P): CB 30.970 30.970 32.349 -1.379 RESID 86 (V): N 121.059 121.059 121.957 -0.898 RESID 86 (V): C 176.303 176.303 176.345 -0.042 RESID 86 (V): CA 61.702 61.702 63.546 -1.844 RESID 86 (V): CB 31.957 31.957 32.328 -0.371 RESID 86 (V): H 8.126 8.126 8.299 -0.173 RESID 87 (H): N 125.415 125.415 124.275 1.140 RESID 87 (H): CA 55.425 55.425 55.428 -0.003 RESID 87 (H): CB 29.192 29.192 31.509 -2.317 RESID 87 (H): H 8.746 8.746 8.688 0.058 RESID 88 (A): N 127.648 127.648 128.856 -1.208 RESID 88 (A): C 177.480 177.480 178.283 -0.803 RESID 88 (A): CA 51.855 51.855 52.370 -0.515 RESID 88 (A): CB 18.400 18.400 18.589 -0.189 RESID 88 (A): H 8.377 8.377 8.552 -0.175 RESID 89 (G): N 109.302 109.302 108.445 0.857 RESID 89 (G): C 171.236 171.236 172.802 -1.566 RESID 89 (G): CA 43.948 43.948 44.120 -0.172 RESID 89 (G): H 7.929 7.929 7.150 0.779 RESID 90 (P): C 176.953 176.953 176.129 0.824 RESID 90 (P): CA 62.511 62.511 62.639 -0.128 RESID 90 (P): CB 31.228 31.228 32.506 -1.278 RESID 91 (I): N 122.181 122.181 121.439 0.742 RESID 91 (I): C 175.776 175.776 176.300 -0.524 RESID 91 (I): CA 59.711 59.711 58.922 0.789 RESID 91 (I): CB 37.679 37.679 37.664 0.015 RESID 91 (I): H 8.239 8.239 8.142 0.097 RESID 92 (A): N 130.746 130.746 130.578 0.168 RESID 92 (A): C 175.049 175.049 176.843 -1.794 RESID 92 (A): CA 50.054 50.054 51.111 -1.058 RESID 92 (A): CB 17.059 17.059 18.567 -1.508 RESID 92 (A): H 8.260 8.260 8.860 -0.600 RESID 93 (P): C 178.165 178.165 177.239 0.926 RESID 93 (P): CA 63.580 63.580 64.597 -1.017 RESID 93 (P): CB 30.598 30.598 31.837 -1.238 RESID 94 (G): N 112.275 112.275 104.288 7.987 RESID 94 (G): C 174.269 174.269 173.716 0.553 RESID 94 (G): CA 44.895 44.895 44.887 0.008 RESID 94 (G): H 8.610 8.610 8.226 0.384 RESID 95 (Q): N 120.052 120.052 118.692 1.360 RESID 95 (Q): C 175.195 175.195 174.768 0.427 RESID 95 (Q): CA 54.175 54.175 54.535 -0.360 RESID 95 (Q): CB 28.925 28.925 31.575 -2.650 RESID 95 (Q): H 7.785 7.785 7.878 -0.093 RESID 96 (M): N 121.572 121.572 120.492 1.080 RESID 96 (M): C 176.072 176.072 175.230 0.842 RESID 96 (M): CA 54.297 54.297 54.616 -0.319 RESID 96 (M): CB 33.491 33.491 34.688 -1.197 RESID 96 (M): H 8.414 8.414 8.371 0.043 RESID 97 (R): N 123.907 123.907 126.806 -2.899 RESID 97 (R): C 174.875 174.875 175.743 -0.868 RESID 97 (R): CA 54.851 54.851 56.449 -1.597 RESID 97 (R): CB 29.102 29.102 31.003 -1.901 RESID 97 (R): H 8.664 8.664 8.606 0.058 RESID 98 (E): N 123.482 123.482 125.533 -2.051 RESID 98 (E): C 174.698 174.698 175.251 -0.553 RESID 98 (E): CA 53.830 53.830 55.193 -1.363 RESID 98 (E): CB 28.870 28.870 29.797 -0.927 RESID 98 (E): H 8.642 8.642 8.707 -0.065 RESID 99 (P): C 177.311 177.311 176.545 0.766 RESID 99 (P): CA 62.255 62.255 62.179 0.076 RESID 100 (R): N 122.208 122.208 120.859 1.349 RESID 100 (R): C 178.541 178.541 178.497 0.044 RESID 100 (R): CA 52.801 52.801 55.584 -2.783 RESID 100 (R): CB 29.642 29.642 32.177 -2.535 RESID 100 (R): H 9.697 9.697 8.542 1.155 RESID 101 (G): N 117.170 117.170 108.477 8.693 RESID 101 (G): C 176.082 176.082 176.050 0.032 RESID 101 (G): CA 48.020 48.020 47.569 0.451 RESID 101 (G): H 11.573 11.573 9.229 2.344 RESID 102 (S): N 115.094 115.094 115.918 -0.824 RESID 102 (S): C 176.937 176.937 176.221 0.716 RESID 102 (S): CA 60.434 60.434 61.911 -1.477 RESID 102 (S): CB 61.273 61.273 62.681 -1.408 RESID 102 (S): H 9.196 9.196 8.630 0.566 RESID 103 (D): N 123.328 123.328 123.188 0.140 RESID 103 (D): C 179.792 179.792 177.850 1.942 RESID 103 (D): CA 56.436 56.436 57.121 -0.685 RESID 103 (D): CB 40.620 40.620 40.428 0.191 RESID 103 (D): H 7.310 7.310 7.450 -0.140 RESID 104 (I): N 126.102 126.102 119.025 7.077 RESID 104 (I): C 172.720 172.720 176.528 -3.808 RESID 104 (I): CA 65.307 65.307 64.014 1.292 RESID 104 (I): CB 35.733 35.733 37.447 -1.714 RESID 104 (I): H 7.372 7.372 7.455 -0.083 RESID 105 (A): N 112.554 112.554 118.264 -5.710 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.654 -1.554 RESID 105 (A): CB 17.583 17.583 19.140 -1.556 RESID 105 (A): H 6.904 6.904 7.558 -0.654 RESID 106 (G): N 102.538 102.538 106.853 -4.315 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.743 -0.817 RESID 106 (G): H 6.898 6.898 7.262 -0.364 RESID 107 (T): N 113.544 113.544 115.386 -1.842 RESID 107 (T): C 177.016 177.016 175.580 1.436 RESID 107 (T): CA 63.516 63.516 64.877 -1.361 RESID 107 (T): CB 68.163 68.163 69.043 -0.880 RESID 107 (T): H 8.163 8.163 8.000 0.163 RESID 108 (T): N 106.573 106.573 115.560 -8.987 RESID 108 (T): C 173.268 173.268 173.076 0.192 RESID 108 (T): CA 60.605 60.605 62.417 -1.812 RESID 108 (T): CB 68.841 68.841 69.592 -0.751 RESID 108 (T): H 7.075 7.075 7.549 -0.474 RESID 109 (S): N 112.536 112.536 115.631 -3.095 RESID 109 (S): C 174.094 174.094 173.116 0.978 RESID 109 (S): CA 53.701 53.701 56.573 -2.872 RESID 109 (S): CB 65.895 65.895 65.102 0.793 RESID 109 (S): H 7.060 7.060 7.779 -0.719 RESID 110 (T): N 113.004 113.004 113.818 -0.814 RESID 110 (T): C 175.876 175.876 175.587 0.289 RESID 110 (T): CA 59.162 59.162 60.128 -0.966 RESID 110 (T): CB 70.769 70.769 71.068 -0.299 RESID 110 (T): H 8.787 8.787 8.154 0.633 RESID 111 (L): N 122.967 122.967 123.952 -0.985 RESID 111 (L): C 178.174 178.174 178.767 -0.593 RESID 111 (L): CA 56.860 56.860 58.268 -1.408 RESID 111 (L): CB 39.984 39.984 41.335 -1.351 RESID 111 (L): H 8.741 8.741 8.799 -0.058 RESID 112 (Q): N 116.024 116.024 116.556 -0.532 RESID 112 (Q): C 179.694 179.694 178.707 0.987 RESID 112 (Q): CA 59.104 59.104 59.053 0.051 RESID 112 (Q): CB 26.831 26.831 27.635 -0.804 RESID 112 (Q): H 8.081 8.081 8.625 -0.544 RESID 113 (E): N 121.141 121.141 119.638 1.503 RESID 113 (E): C 177.759 177.759 179.090 -1.331 RESID 113 (E): CA 58.358 58.358 58.870 -0.512 RESID 113 (E): CB 28.283 28.283 28.945 -0.662 RESID 113 (E): H 7.593 7.593 7.621 -0.028 RESID 114 (Q): N 118.198 118.198 119.608 -1.410 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.398 0.185 RESID 114 (Q): CB 26.944 26.944 28.903 -1.959 RESID 114 (Q): H 7.933 7.933 8.208 -0.275 RESID 115 (I): N 118.448 118.448 120.122 -1.674 RESID 115 (I): C 179.560 179.560 178.181 1.379 RESID 115 (I): CA 65.155 65.155 64.880 0.275 RESID 115 (I): CB 37.279 37.279 37.755 -0.477 RESID 115 (I): H 8.568 8.568 8.626 -0.058 RESID 116 (G): N 111.302 111.302 107.966 3.336 RESID 116 (G): C 176.050 176.050 175.634 0.416 RESID 116 (G): CA 46.771 46.771 46.846 -0.076 RESID 116 (G): H 8.091 8.091 8.096 -0.005 RESID 117 (W): N 121.876 121.876 121.225 0.651 RESID 117 (W): C 178.942 178.942 178.604 0.338 RESID 117 (W): CA 61.621 61.621 58.288 3.333 RESID 117 (W): CB 26.857 26.857 29.697 -2.840 RESID 117 (W): H 8.199 8.199 7.735 0.464 RESID 118 (M): N 116.528 116.528 117.570 -1.042 RESID 118 (M): C 177.384 177.384 177.194 0.190 RESID 118 (M): CA 59.275 59.275 58.785 0.490 RESID 118 (M): CB 33.959 33.959 33.103 0.856 RESID 118 (M): H 8.442 8.442 8.291 0.151 RESID 119 (T): N 105.036 105.036 107.457 -2.421 RESID 119 (T): C 173.698 173.698 174.886 -1.188 RESID 119 (T): CA 60.667 60.667 61.455 -0.788 RESID 119 (T): CB 69.513 69.513 69.529 -0.016 RESID 119 (T): H 7.840 7.840 7.827 0.013 RESID 120 (H): N 123.828 123.828 123.091 0.737 RESID 120 (H): CA 56.865 56.865 57.122 -0.257 RESID 120 (H): CB 28.064 28.064 31.232 -3.168 RESID 120 (H): H 7.160 7.160 7.722 -0.562 RESID 121 (N): N 119.862 119.862 120.753 -0.891 RESID 121 (N): C 172.676 172.676 173.599 -0.923 RESID 121 (N): CA 48.832 48.832 51.415 -2.583 RESID 121 (N): CB 39.097 39.097 39.052 0.045 RESID 121 (N): H 7.310 7.310 7.515 -0.205 RESID 123 (P): C 177.534 177.534 175.997 1.537 RESID 123 (P): CA 63.741 63.741 63.356 0.385 RESID 123 (P): CB 31.775 31.775 32.237 -0.462 RESID 124 (I): N 122.925 122.925 122.064 0.861 RESID 124 (I): C 176.283 176.283 174.762 1.521 RESID 124 (I): CA 58.730 58.730 57.209 1.521 RESID 124 (I): CB 37.233 37.233 38.032 -0.799 RESID 124 (I): H 8.174 8.174 8.613 -0.439 RESID 125 (P): C 176.868 176.868 177.153 -0.285 RESID 125 (P): CA 62.385 62.385 62.132 0.253 RESID 125 (P): CB 27.782 27.782 29.913 -2.131 RESID 126 (V): N 116.272 116.272 118.333 -2.061 RESID 126 (V): C 176.584 176.584 177.104 -0.520 RESID 126 (V): CA 65.369 65.369 65.896 -0.527 RESID 126 (V): CB 29.835 29.835 30.551 -0.716 RESID 126 (V): H 8.968 8.968 8.090 0.878 RESID 127 (G): N 106.453 106.453 108.798 -2.345 RESID 127 (G): C 174.703 174.703 175.508 -0.805 RESID 127 (G): CA 46.759 46.759 47.237 -0.478 RESID 127 (G): H 7.649 7.649 8.429 -0.780 RESID 128 (E): N 121.659 121.659 122.043 -0.384 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.427 28.427 29.481 -1.054 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.086 1.433 RESID 129 (I): C 176.160 176.160 177.314 -1.154 RESID 129 (I): CA 64.796 64.796 64.956 -0.160 RESID 129 (I): CB 37.048 37.048 37.581 -0.534 RESID 129 (I): H 7.994 7.994 7.935 0.059 RESID 130 (Y): N 117.160 117.160 119.450 -2.290 RESID 130 (Y): C 178.253 178.253 177.106 1.147 RESID 130 (Y): CA 55.169 55.169 59.865 -4.696 RESID 130 (Y): CB 35.832 35.832 37.797 -1.965 RESID 130 (Y): H 7.161 7.161 7.638 -0.477 RESID 131 (K): N 116.788 116.788 119.444 -2.656 RESID 131 (K): C 177.725 177.725 178.605 -0.880 RESID 131 (K): CA 59.987 59.987 59.742 0.245 RESID 131 (K): CB 31.065 31.065 32.184 -1.119 RESID 131 (K): H 7.892 7.892 7.814 0.078 RESID 132 (R): N 118.026 118.026 119.643 -1.617 RESID 132 (R): C 179.174 179.174 178.773 0.401 RESID 132 (R): CA 59.443 59.443 59.612 -0.169 RESID 132 (R): CB 28.352 28.352 30.014 -1.662 RESID 132 (R): H 7.443 7.443 7.782 -0.339 RESID 133 (W): N 122.221 122.221 118.555 3.666 RESID 133 (W): C 178.412 178.412 178.938 -0.526 RESID 133 (W): CA 57.964 57.964 58.855 -0.891 RESID 133 (W): CB 28.473 28.473 28.597 -0.124 RESID 133 (W): H 7.838 7.838 7.546 0.292 RESID 134 (I): N 119.651 119.651 120.013 -0.362 RESID 134 (I): C 178.206 178.206 178.261 -0.055 RESID 134 (I): CA 64.967 64.967 65.784 -0.817 RESID 134 (I): CB 36.899 36.899 37.450 -0.551 RESID 134 (I): H 8.356 8.356 7.913 0.443 RESID 135 (I): N 121.563 121.563 120.015 1.548 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.746 65.746 65.370 0.376 RESID 135 (I): CB 36.587 36.587 37.691 -1.103 RESID 135 (I): H 8.721 8.721 8.119 0.602 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.846 1.821 RESID 136 (L): CA 58.362 58.362 58.046 0.316 RESID 136 (L): CB 40.278 40.278 41.380 -1.102 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.300 108.300 106.773 1.527 RESID 137 (G): C 175.559 175.559 176.147 -0.588 RESID 137 (G): CA 47.114 47.114 47.166 -0.052 RESID 137 (G): H 8.104 8.104 7.998 0.106 RESID 138 (L): N 123.101 123.101 122.329 0.772 RESID 138 (L): C 178.850 178.850 178.598 0.252 RESID 138 (L): CA 57.568 57.568 57.827 -0.259 RESID 138 (L): CB 40.986 40.986 41.505 -0.519 RESID 138 (L): H 9.333 9.333 8.269 1.064 RESID 139 (N): N 117.852 117.852 117.572 0.280 RESID 139 (N): C 177.742 177.742 177.381 0.361 RESID 139 (N): CA 56.533 56.533 56.794 -0.261 RESID 139 (N): CB 38.540 38.540 38.533 0.007 RESID 139 (N): H 8.600 8.600 8.350 0.250 RESID 140 (K): N 119.693 119.693 120.598 -0.905 RESID 140 (K): C 178.941 178.941 179.093 -0.152 RESID 140 (K): CA 59.532 59.532 59.332 0.200 RESID 140 (K): CB 31.590 31.590 32.377 -0.787 RESID 140 (K): H 7.498 7.498 7.553 -0.054 RESID 141 (I): N 120.496 120.496 119.577 0.919 RESID 141 (I): C 178.242 178.242 178.279 -0.037 RESID 141 (I): CA 64.715 64.715 65.172 -0.457 RESID 141 (I): CB 37.361 37.361 38.206 -0.845 RESID 141 (I): H 7.830 7.830 7.931 -0.101 RESID 142 (V): N 118.907 118.907 118.682 0.225 RESID 142 (V): C 178.837 178.837 177.713 1.124 RESID 142 (V): CA 65.073 65.073 65.525 -0.452 RESID 142 (V): CB 30.815 30.815 31.500 -0.685 RESID 142 (V): H 8.405 8.405 8.191 0.214 RESID 143 (R): N 118.053 118.053 118.353 -0.300 RESID 143 (R): C 177.905 177.905 178.075 -0.170 RESID 143 (R): CA 57.985 57.985 57.990 -0.005 RESID 143 (R): CB 29.022 29.022 29.722 -0.700 RESID 143 (R): H 7.497 7.497 8.101 -0.604 RESID 144 (M): N 117.938 117.938 117.102 0.836 RESID 144 (M): C 177.038 177.038 177.025 0.013 RESID 144 (M): CA 57.002 57.002 57.688 -0.686 RESID 144 (M): CB 31.937 31.937 33.844 -1.907 RESID 144 (M): H 7.794 7.794 7.780 0.014 RESID 145 (Y): N 117.996 117.996 116.176 1.820 RESID 145 (Y): C 175.823 175.823 173.897 1.926 RESID 145 (Y): CA 58.392 58.392 60.108 -1.716 RESID 145 (Y): CB 38.055 38.055 37.532 0.523 RESID 145 (Y): H 7.957 7.957 8.253 -0.296 RESID 146 (S): N 117.703 117.703 116.796 0.907 RESID 146 (S): CA 55.843 55.843 56.920 -1.077 RESID 146 (S): CB 62.819 62.819 64.100 -1.281 RESID 146 (S): H 7.816 7.816 8.241 -0.425 RESID 147 (P): C 177.307 177.307 175.494 1.813 RESID 147 (P): CA 62.982 62.982 62.714 0.268 RESID 147 (P): CB 31.105 31.105 32.616 -1.511 RESID 148 (T): N 114.189 114.189 113.121 1.068 RESID 148 (T): C 174.384 174.384 173.431 0.953 RESID 148 (T): CA 61.754 61.754 60.920 0.834 RESID 148 (T): CB 69.126 69.126 69.596 -0.470 RESID 148 (T): H 8.243 8.243 8.185 0.058 RESID 149 (S): N 118.039 118.039 115.630 2.409 RESID 149 (S): C 176.049 176.049 174.161 1.888 RESID 149 (S): CA 57.084 57.084 57.252 -0.168 RESID 149 (S): CB 63.773 63.773 65.776 -2.003 RESID 149 (S): H 8.209 8.209 8.279 -0.070 RESID 150 (I): N 123.218 123.218 117.904 5.314 RESID 150 (I): C 175.838 175.838 175.941 -0.103 RESID 150 (I): CA 61.409 61.409 62.048 -0.639 RESID 150 (I): CB 37.304 37.304 37.644 -0.340 RESID 150 (I): H 8.462 8.462 8.702 -0.240 RESID 151 (L): N 120.025 120.025 122.255 -2.230 RESID 151 (L): C 177.716 177.716 177.162 0.554 RESID 151 (L): CA 56.064 56.064 57.242 -1.178 RESID 151 (L): CB 40.557 40.557 41.274 -0.717 RESID 151 (L): H 7.571 7.571 7.986 -0.415 RESID 152 (D): N 116.908 116.908 115.035 1.873 RESID 152 (D): C 175.895 175.895 175.531 0.364 RESID 152 (D): CA 53.746 53.746 53.331 0.414 RESID 152 (D): CB 41.286 41.286 39.776 1.510 RESID 152 (D): H 7.630 7.630 8.309 -0.679 RESID 153 (I): N 122.319 122.319 123.181 -0.862 RESID 153 (I): C 173.853 173.853 175.322 -1.469 RESID 153 (I): CA 59.638 59.638 60.935 -1.297 RESID 153 (I): CB 34.747 34.747 35.962 -1.216 RESID 153 (I): H 7.403 7.403 7.475 -0.072 RESID 154 (R): N 124.387 124.387 126.608 -2.221 RESID 154 (R): C 175.827 175.827 175.190 0.637 RESID 154 (R): CA 53.765 53.765 54.082 -0.317 RESID 154 (R): CB 31.680 31.680 32.768 -1.088 RESID 154 (R): H 8.139 8.139 7.913 0.226 RESID 155 (Q): N 127.249 127.249 124.589 2.660 RESID 155 (Q): C 177.138 177.138 175.446 1.692 RESID 155 (Q): CA 55.402 55.402 55.767 -0.365 RESID 155 (Q): CB 26.369 26.369 29.195 -2.826 RESID 155 (Q): H 7.672 7.672 7.621 0.051 RESID 156 (G): N 116.938 116.938 112.773 4.165 RESID 156 (G): C 173.487 173.487 175.043 -1.556 RESID 156 (G): CA 44.636 44.636 43.051 1.585 RESID 156 (G): H 9.758 9.758 8.487 1.271 RESID 157 (P): C 177.032 177.032 177.480 -0.448 RESID 157 (P): CA 65.230 65.230 64.665 0.566 RESID 157 (P): CB 29.734 29.734 32.172 -2.438 RESID 158 (K): N 115.461 115.461 116.661 -1.200 RESID 158 (K): C 175.647 175.647 175.889 -0.242 RESID 158 (K): CA 53.583 53.583 55.109 -1.526 RESID 158 (K): CB 31.253 31.253 33.049 -1.796 RESID 158 (K): H 8.450 8.450 7.907 0.543 RESID 159 (E): N 126.095 126.095 121.631 4.464 RESID 159 (E): C 174.613 174.613 174.844 -0.231 RESID 159 (E): CA 53.043 53.043 53.567 -0.524 RESID 159 (E): CB 30.960 30.960 30.179 0.781 RESID 159 (E): H 6.953 6.953 7.589 -0.636 RESID 160 (P): C 177.565 177.565 177.084 0.481 RESID 160 (P): CA 62.981 62.981 63.167 -0.186 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.893 3.394 RESID 161 (F): C 176.802 176.802 176.907 -0.105 RESID 161 (F): CA 62.535 62.535 62.409 0.126 RESID 161 (F): CB 38.448 38.448 39.763 -1.315 RESID 161 (F): H 9.394 9.394 9.166 0.228 RESID 162 (R): N 116.012 116.012 117.430 -1.418 RESID 162 (R): C 177.306 177.306 177.193 0.113 RESID 162 (R): CA 59.309 59.309 59.166 0.143 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.971 8.971 8.480 0.491 RESID 163 (D): N 119.311 119.311 120.878 -1.567 RESID 163 (D): C 178.200 178.200 178.067 0.133 RESID 163 (D): CA 56.674 56.674 56.881 -0.207 RESID 163 (D): CB 39.404 39.404 40.652 -1.248 RESID 163 (D): H 6.904 6.904 7.766 -0.862 RESID 164 (Y): N 124.751 124.751 122.173 2.578 RESID 164 (Y): C 175.827 175.827 176.919 -1.092 RESID 164 (Y): CA 59.022 59.022 61.442 -2.420 RESID 164 (Y): CB 37.334 37.334 38.104 -0.770 RESID 164 (Y): H 7.530 7.530 7.602 -0.072 RESID 165 (V): N 120.451 120.451 119.028 1.423 RESID 165 (V): C 177.809 177.809 178.031 -0.222 RESID 165 (V): CA 65.890 65.890 66.945 -1.055 RESID 165 (V): CB 30.516 30.516 30.832 -0.316 RESID 165 (V): H 8.199 8.199 8.008 0.191 RESID 166 (D): N 117.911 117.911 119.367 -1.456 RESID 166 (D): C 178.810 178.810 178.799 0.011 RESID 166 (D): CA 57.211 57.211 57.476 -0.265 RESID 166 (D): CB 40.419 40.419 40.246 0.173 RESID 166 (D): H 7.436 7.436 7.807 -0.371 RESID 167 (R): N 119.417 119.417 120.122 -0.705 RESID 167 (R): C 178.956 178.956 178.397 0.559 RESID 167 (R): CA 59.500 59.500 59.536 -0.036 RESID 167 (R): CB 29.748 29.748 30.224 -0.476 RESID 167 (R): H 7.846 7.846 7.938 -0.092 RESID 168 (F): N 124.802 124.802 120.494 4.308 RESID 168 (F): C 177.173 177.173 177.119 0.054 RESID 168 (F): CA 61.738 61.738 61.810 -0.072 RESID 168 (F): CB 38.397 38.397 38.726 -0.329 RESID 168 (F): H 8.937 8.937 8.557 0.380 RESID 169 (Y): N 116.773 116.773 120.004 -3.231 RESID 169 (Y): C 178.933 178.933 177.382 1.551 RESID 169 (Y): CA 62.795 62.795 62.008 0.787 RESID 169 (Y): CB 36.463 36.463 38.371 -1.908 RESID 169 (Y): H 8.588 8.588 8.840 -0.252 RESID 170 (K): N 121.137 121.137 119.623 1.514 RESID 170 (K): C 179.460 179.460 179.067 0.393 RESID 170 (K): CA 59.469 59.469 59.321 0.148 RESID 170 (K): CB 31.416 31.416 31.953 -0.537 RESID 170 (K): H 8.188 8.188 8.355 -0.167 RESID 171 (T): N 117.164 117.164 117.237 -0.073 RESID 171 (T): C 175.757 175.757 176.075 -0.318 RESID 171 (T): CA 65.985 65.985 66.761 -0.776 RESID 171 (T): CB 67.866 67.866 68.881 -1.015 RESID 171 (T): H 7.593 7.593 7.820 -0.227 RESID 172 (L): N 122.652 122.652 121.659 0.993 RESID 172 (L): C 178.272 178.272 178.520 -0.248 RESID 172 (L): CA 57.093 57.093 57.738 -0.645 RESID 172 (L): CB 41.061 41.061 41.428 -0.367 RESID 172 (L): H 7.822 7.822 7.956 -0.134 RESID 173 (R): N 116.836 116.836 119.677 -2.841 RESID 173 (R): C 177.861 177.861 177.762 0.099 RESID 173 (R): CA 57.454 57.454 57.923 -0.469 RESID 173 (R): CB 28.836 28.836 29.469 -0.633 RESID 173 (R): H 7.868 7.868 7.966 -0.098 RESID 174 (A): N 122.072 122.072 119.580 2.492 RESID 174 (A): C 178.754 178.754 177.638 1.116 RESID 174 (A): CA 53.140 53.140 52.225 0.915 RESID 174 (A): CB 17.696 17.696 18.894 -1.198 RESID 174 (A): H 7.502 7.502 7.320 0.182 RESID 175 (E): N 118.608 118.608 118.807 -0.199 RESID 175 (E): CA 56.862 56.862 55.506 1.356 RESID 175 (E): CB 29.061 29.061 30.454 -1.393 RESID 175 (E): H 7.891 7.891 7.374 0.517 RESID 176 (Q): C 176.010 176.010 174.433 1.577 RESID 176 (Q): CA 55.871 55.871 55.089 0.782 RESID 176 (Q): CB 27.612 27.612 27.750 -0.138 RESID 177 (A): N 123.211 123.211 126.303 -3.092 RESID 177 (A): C 177.935 177.935 175.950 1.985 RESID 177 (A): CA 52.492 52.492 51.170 1.321 RESID 177 (A): CB 18.267 18.267 21.026 -2.759 RESID 177 (A): H 7.910 7.910 7.879 0.031 RESID 178 (S): N 114.405 114.405 114.723 -0.318 RESID 178 (S): C 174.829 174.829 176.468 -1.639 RESID 178 (S): CA 57.818 57.818 58.370 -0.552 RESID 178 (S): CB 63.324 63.324 64.539 -1.215 RESID 178 (S): H 8.050 8.050 8.252 -0.202 RESID 179 (Q): N 121.601 121.601 123.717 -2.116 RESID 179 (Q): CA 56.477 56.477 58.634 -2.157 RESID 179 (Q): CB 28.612 28.612 28.677 -0.065 RESID 179 (Q): H 8.387 8.387 8.912 -0.525 RESID 182 (K): C 177.038 177.038 178.524 -1.486 RESID 183 (N): N 119.440 119.440 118.507 0.933 RESID 183 (N): C 175.535 175.535 177.131 -1.596 RESID 183 (N): CA 53.510 53.510 56.068 -2.558 RESID 183 (N): CB 38.063 38.063 38.220 -0.157 RESID 183 (N): H 8.361 8.361 8.290 0.071 RESID 184 (A): N 123.874 123.874 121.880 1.994 RESID 184 (A): C 178.395 178.395 179.592 -1.197 RESID 184 (A): CA 53.252 53.252 54.986 -1.734 RESID 184 (A): CB 18.013 18.013 18.110 -0.097 RESID 184 (A): H 8.113 8.113 7.706 0.407 RESID 185 (A): N 122.374 122.374 121.189 1.185 RESID 185 (A): C 179.011 179.011 179.738 -0.727 RESID 185 (A): CA 52.991 52.991 55.472 -2.481 RESID 185 (A): CB 17.509 17.509 18.346 -0.837 RESID 185 (A): H 8.228 8.228 7.910 0.318 RESID 186 (T): N 114.868 114.868 113.540 1.328 RESID 186 (T): C 175.524 175.524 176.405 -0.881 RESID 186 (T): CA 64.805 64.805 66.887 -2.082 RESID 186 (T): CB 68.599 68.599 69.129 -0.530 RESID 186 (T): H 8.065 8.065 7.949 0.116 RESID 187 (E): N 120.429 120.429 118.608 1.821 RESID 187 (E): C 177.966 177.966 177.441 0.525 RESID 187 (E): CA 59.121 59.121 58.710 0.411 RESID 187 (E): CB 28.388 28.388 30.245 -1.857 RESID 187 (E): H 8.501 8.501 8.024 0.477 RESID 188 (T): N 113.138 113.138 113.567 -0.429 RESID 188 (T): C 176.432 176.432 175.650 0.782 RESID 188 (T): CA 64.518 64.518 63.501 1.017 RESID 188 (T): CB 68.412 68.412 70.019 -1.607 RESID 188 (T): H 7.655 7.655 8.167 -0.512 RESID 189 (L): N 123.675 123.675 125.119 -1.444 RESID 189 (L): C 177.464 177.464 178.093 -0.629 RESID 189 (L): CA 57.020 57.020 57.621 -0.601 RESID 189 (L): CB 41.061 41.061 41.252 -0.191 RESID 189 (L): H 7.774 7.774 7.913 -0.139 RESID 190 (L): N 119.986 119.986 119.932 0.054 RESID 190 (L): C 180.380 180.380 177.747 2.633 RESID 190 (L): CA 57.020 57.020 57.471 -0.451 RESID 190 (L): CB 40.622 40.622 41.123 -0.501 RESID 190 (L): H 7.555 7.555 7.666 -0.111 RESID 191 (V): N 117.204 117.204 114.993 2.211 RESID 191 (V): C 177.419 177.419 178.992 -1.573 RESID 191 (V): CA 65.633 65.633 65.530 0.103 RESID 191 (V): CB 30.956 30.956 31.462 -0.506 RESID 191 (V): H 7.362 7.362 7.460 -0.098 RESID 192 (Q): N 117.410 117.410 120.152 -2.742 RESID 192 (Q): C 177.688 177.688 177.242 0.446 RESID 192 (Q): CA 58.390 58.390 58.591 -0.201 RESID 192 (Q): CB 27.993 27.993 28.683 -0.690 RESID 192 (Q): H 7.833 7.833 8.472 -0.639 RESID 193 (N): N 115.828 115.828 115.437 0.391 RESID 193 (N): C 174.885 174.885 173.994 0.891 RESID 193 (N): CA 52.412 52.412 53.153 -0.741 RESID 193 (N): CB 37.762 37.762 39.840 -2.078 RESID 193 (N): H 7.754 7.754 8.282 -0.528 RESID 194 (A): N 124.973 124.973 122.690 2.283 RESID 194 (A): C 175.707 175.707 176.996 -1.289 RESID 194 (A): CA 51.299 51.299 51.978 -0.679 RESID 194 (A): CB 17.899 17.899 19.611 -1.712 RESID 194 (A): H 7.223 7.223 7.499 -0.276 RESID 195 (N): N 119.681 119.681 119.616 0.065 RESID 195 (N): C 172.979 172.979 175.295 -2.316 RESID 195 (N): CA 50.977 50.977 51.880 -0.903 RESID 195 (N): CB 34.826 34.826 37.173 -2.347 RESID 195 (N): H 8.998 8.998 8.323 0.675 RESID 196 (P): C 178.957 178.957 178.270 0.687 RESID 196 (P): CA 66.313 66.313 66.382 -0.069 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.972 115.972 116.604 -0.632 RESID 197 (D): C 179.114 179.114 178.188 0.926 RESID 197 (D): CA 56.882 56.882 56.420 0.462 RESID 197 (D): CB 40.323 40.323 40.737 -0.414 RESID 197 (D): H 7.626 7.626 8.497 -0.871 RESID 198 (C): N 116.920 116.920 119.657 -2.737 RESID 198 (C): C 176.548 176.548 176.304 0.244 RESID 198 (C): CA 63.112 63.112 60.947 2.166 RESID 198 (C): CB 27.065 27.065 27.563 -0.498 RESID 198 (C): H 8.484 8.484 9.037 -0.553 RESID 199 (K): N 122.047 122.047 120.962 1.085 RESID 199 (K): C 178.115 178.115 178.642 -0.527 RESID 199 (K): CA 60.964 60.964 60.190 0.775 RESID 199 (K): CB 31.374 31.374 32.224 -0.850 RESID 199 (K): H 9.403 9.403 8.507 0.896 RESID 200 (T): N 113.368 113.368 114.972 -1.604 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 66.483 -0.264 RESID 200 (T): CB 68.305 68.305 68.614 -0.309 RESID 200 (T): H 7.513 7.513 7.566 -0.053 RESID 201 (I): N 122.754 122.754 120.832 1.922 RESID 201 (I): C 178.422 178.422 178.256 0.166 RESID 201 (I): CA 63.967 63.967 64.154 -0.187 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.717 6.717 7.103 -0.386 RESID 202 (L): N 119.172 119.172 120.367 -1.195 RESID 202 (L): C 180.658 180.658 179.048 1.610 RESID 202 (L): CA 57.088 57.088 57.706 -0.618 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.481 -0.088 RESID 203 (K): N 119.364 119.364 119.336 0.028 RESID 203 (K): C 178.347 178.347 176.961 1.386 RESID 203 (K): CA 58.297 58.297 57.323 0.974 RESID 203 (K): CB 30.704 30.704 32.158 -1.454 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 120.983 -0.474 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.929 52.929 51.730 1.199 RESID 204 (A): CB 17.493 17.493 19.227 -1.734 RESID 204 (A): H 7.076 7.076 7.411 -0.335 RESID 205 (L): N 118.566 118.566 119.962 -1.396 RESID 205 (L): C 178.468 178.468 177.807 0.661 RESID 205 (L): CA 55.890 55.890 54.067 1.823 RESID 205 (L): CB 41.396 41.396 42.714 -1.318 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.508 -2.531 RESID 206 (G): C 171.732 171.732 174.980 -3.248 RESID 206 (G): CA 43.912 43.912 44.140 -0.228 RESID 206 (G): H 7.392 7.392 8.458 -1.066 RESID 207 (P): C 178.103 178.103 177.607 0.496 RESID 207 (P): CA 63.017 63.017 63.940 -0.923 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 109.990 109.990 106.777 3.213 RESID 208 (G): C 174.548 174.548 173.957 0.591 RESID 208 (G): CA 44.911 44.911 44.153 0.758 RESID 208 (G): H 8.660 8.660 8.084 0.576 RESID 209 (A): N 123.671 123.671 124.755 -1.084 RESID 209 (A): C 177.737 177.737 178.095 -0.358 RESID 209 (A): CA 52.003 52.003 52.450 -0.447 RESID 209 (A): CB 18.649 18.649 19.321 -0.672 RESID 209 (A): H 7.060 7.060 7.682 -0.622 RESID 210 (T): N 113.573 113.573 115.407 -1.834 RESID 210 (T): C 175.876 175.876 176.288 -0.412 RESID 210 (T): CA 59.969 59.969 60.560 -0.591 RESID 210 (T): CB 70.921 70.921 70.623 0.298 RESID 210 (T): H 8.509 8.509 8.104 0.405 RESID 211 (L): N 122.818 122.818 123.925 -1.107 RESID 211 (L): C 179.156 179.156 179.199 -0.043 RESID 211 (L): CA 57.717 57.717 58.577 -0.860 RESID 211 (L): CB 40.094 40.094 41.562 -1.468 RESID 211 (L): H 8.808 8.808 8.732 0.076 RESID 212 (E): N 117.954 117.954 119.197 -1.243 RESID 212 (E): C 179.562 179.562 178.706 0.856 RESID 212 (E): CA 59.912 59.912 59.741 0.171 RESID 212 (E): CB 28.175 28.175 29.207 -1.032 RESID 212 (E): H 8.486 8.486 8.712 -0.226 RESID 213 (E): N 120.923 120.923 120.071 0.852 RESID 213 (E): C 180.145 180.145 178.835 1.310 RESID 213 (E): CA 59.008 59.008 59.238 -0.230 RESID 213 (E): CB 28.702 28.702 29.497 -0.795 RESID 213 (E): H 7.686 7.686 7.556 0.130 RESID 214 (M): N 120.367 120.367 119.016 1.351 RESID 214 (M): C 177.479 177.479 178.494 -1.015 RESID 214 (M): CA 59.799 59.799 59.670 0.129 RESID 214 (M): CB 32.189 32.189 32.652 -0.463 RESID 214 (M): H 8.438 8.438 8.428 0.010 RESID 215 (M): N 117.265 117.265 119.355 -2.090 RESID 215 (M): C 179.727 179.727 178.167 1.560 RESID 215 (M): CA 58.940 58.940 58.496 0.444 RESID 215 (M): CB 31.807 31.807 32.082 -0.275 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 115.247 1.818 RESID 216 (T): C 176.723 176.723 177.242 -0.519 RESID 216 (T): CA 66.075 66.075 66.766 -0.691 RESID 216 (T): CB 68.120 68.120 68.684 -0.564 RESID 216 (T): H 8.238 8.238 8.010 0.228 RESID 217 (A): N 123.284 123.284 124.714 -1.430 RESID 217 (A): C 179.598 179.598 178.624 0.974 RESID 217 (A): CA 54.428 54.428 54.436 -0.008 RESID 217 (A): CB 18.026 18.026 18.578 -0.553 RESID 217 (A): H 7.900 7.900 8.227 -0.327 RESID 218 (C): N 111.318 111.318 116.306 -4.988 RESID 218 (C): C 175.569 175.569 173.909 1.660 RESID 218 (C): CA 59.945 59.945 58.478 1.467 RESID 218 (C): CB 27.627 27.627 28.132 -0.505 RESID 218 (C): H 7.318 7.318 7.687 -0.369 RESID 219 (Q): N 122.549 122.549 121.522 1.027 RESID 219 (Q): C 176.515 176.515 176.343 0.172 RESID 219 (Q): CA 57.863 57.863 57.281 0.582 RESID 219 (Q): CB 27.685 27.685 28.931 -1.246 RESID 219 (Q): H 7.437 7.437 7.391 0.046 RESID 220 (G): N 110.115 110.115 113.376 -3.261 RESID 220 (G): C 174.546 174.546 173.830 0.716 RESID 220 (G): CA 44.931 44.931 45.399 -0.468 RESID 220 (G): H 8.555 8.555 8.657 -0.102 N HA C CA CB H RESID 3 (V): -1.071 ----- 0.058 -1.281 -2.753 -0.151 RESID 4 (Q): -1.198 ----- 1.271 -0.122 -0.773 -0.237 RESID 5 (N): 1.928 ----- -0.233 -2.886 -1.480 0.055 RESID 6 (L): -4.667 ----- 0.935 -0.188 -1.710 -0.593 RESID 7 (Q): -1.261 ----- 0.264 0.046 -1.093 -1.040 RESID 8 (G): 2.134 ----- 0.213 -0.074 ----- 0.467 RESID 9 (Q): 1.334 ----- -0.387 -1.221 -0.470 -0.153 RESID 10 (M): -1.352 ----- -0.745 -0.019 -0.586 -0.204 RESID 11 (V): 0.037 ----- -0.038 0.139 -0.561 0.118 RESID 12 (H): 2.506 ----- ----- 2.799 1.293 0.875 RESID 13 (Q): 2.192 ----- -0.937 -0.392 1.425 -0.304 RESID 14 (A): -1.531 ----- 0.179 -0.543 -1.559 -0.099 RESID 15 (I): 0.303 ----- -2.092 0.013 -0.331 -0.210 RESID 16 (S): 1.867 ----- -0.235 -0.816 -1.186 -0.040 RESID 17 (P): ----- ----- 0.722 -0.333 -0.629 ----- RESID 18 (R): -0.790 ----- 1.386 -1.027 -1.170 0.219 RESID 19 (T): 2.158 ----- -0.922 -0.932 -0.639 0.270 RESID 20 (L): -0.303 ----- -0.240 -0.406 -1.059 -0.599 RESID 21 (N): -1.008 ----- 0.152 -0.481 -0.692 0.217 RESID 22 (A): -0.806 ----- ----- -0.727 -0.705 -0.259 RESID 23 (W): ----- ----- -2.191 -2.058 -0.505 ----- RESID 24 (V): -1.118 ----- 0.790 0.380 -0.834 0.040 RESID 25 (K): -2.929 ----- 0.151 -1.379 -1.510 0.192 RESID 26 (V): ----- ----- -0.528 -1.051 ----- ----- RESID 27 (V): 1.785 ----- 1.242 -0.703 -0.798 -0.122 RESID 28 (E): 1.045 ----- -0.707 -0.642 -0.491 0.661 RESID 29 (E): -2.640 ----- -0.473 0.164 -0.309 -0.026 RESID 30 (K): -4.330 ----- 1.036 1.015 1.464 -0.030 RESID 31 (A): 0.274 ----- -2.728 -1.838 -1.893 0.483 RESID 32 (F): -3.430 ----- 0.161 1.629 -1.484 -0.955 RESID 33 (S): -4.097 ----- -0.876 -1.483 -0.510 -0.497 RESID 34 (P): ----- ----- 0.088 0.438 -0.976 ----- RESID 35 (E): -1.279 ----- -1.372 -0.649 -0.201 -0.344 RESID 36 (V): -2.593 ----- -0.806 -1.550 -1.048 0.227 RESID 37 (I): -0.873 ----- 0.402 0.171 -1.515 -0.096 RESID 38 (P): ----- ----- 1.139 -0.978 -1.947 ----- RESID 39 (M): -0.175 ----- -1.002 0.152 -0.617 -0.509 RESID 40 (F): -0.169 ----- 1.519 -0.545 -1.362 -0.251 RESID 41 (S): -1.367 ----- -0.769 0.569 ----- 0.193 RESID 42 (A): -2.805 ----- 0.057 -0.293 -1.150 0.136 RESID 44 (S): -1.028 ----- 0.635 -0.210 0.260 -0.502 RESID 45 (E): 2.686 ----- 0.847 0.414 -0.787 -0.235 RESID 46 (G): 5.007 ----- 0.394 0.230 ----- 0.605 RESID 47 (A): -4.274 ----- 1.205 0.726 -0.045 -0.029 RESID 48 (T): -6.083 ----- 0.025 0.058 0.191 0.753 RESID 49 (P): ----- ----- -1.643 0.528 -1.890 ----- RESID 50 (Q): -0.831 ----- 1.130 0.543 -0.225 0.389 RESID 51 (D): 0.494 ----- -0.777 0.030 0.125 0.320 RESID 52 (L): 0.472 ----- 0.015 -0.445 -2.291 -0.273 RESID 53 (N): 0.925 ----- 0.607 -0.048 -1.596 0.218 RESID 54 (T): 2.054 ----- 0.322 -0.034 -0.958 0.363 RESID 55 (M): -0.057 ----- 0.779 1.534 0.058 -0.043 RESID 56 (L): 0.522 ----- -0.492 -0.633 -1.285 0.526 RESID 57 (N): -2.116 ----- -1.063 -1.234 -0.477 -0.298 RESID 58 (T): -3.791 ----- -0.750 -1.900 -0.154 -0.262 RESID 59 (V): 5.641 ----- -0.761 2.283 -1.104 -0.129 RESID 60 (G): 2.722 ----- -0.805 -2.293 ----- 0.724 RESID 61 (G): 0.632 ----- -1.417 -0.834 ----- -0.056 RESID 62 (H): -3.883 ----- ----- 0.678 -0.242 0.667 RESID 63 (Q): -4.761 ----- 1.800 0.617 -0.933 0.236 RESID 64 (A): -0.885 ----- 1.785 -0.513 -1.189 0.016 RESID 65 (A): 1.614 ----- 0.161 -0.445 -0.908 0.090 RESID 66 (M): -2.513 ----- 1.055 -2.067 -2.333 -0.157 RESID 67 (Q): 2.145 ----- -0.305 -0.364 -1.420 -0.047 RESID 68 (M): 0.725 ----- 0.599 -1.030 -0.948 -0.177 RESID 69 (L): 3.394 ----- -0.347 0.541 -0.543 -0.119 RESID 70 (K): -0.794 ----- 0.275 -0.736 -1.507 -0.054 RESID 71 (E): 0.905 ----- 0.197 -0.299 -1.191 0.191 RESID 72 (T): 0.573 ----- -0.394 -0.420 -0.643 0.089 RESID 73 (I): 0.098 ----- -0.863 -0.372 -0.848 -0.328 RESID 74 (N): -0.778 ----- 0.916 -0.522 -0.770 -0.446 RESID 75 (E): 1.305 ----- 0.763 -0.291 -1.012 -0.002 RESID 76 (E): 1.615 ----- 0.827 -0.651 -2.266 -0.047 RESID 77 (A): 2.831 ----- -0.294 -0.538 -1.452 0.270 RESID 78 (A): -1.075 ----- 2.079 -0.510 -1.489 -0.237 RESID 79 (E): 1.742 ----- 0.146 -0.723 -1.701 0.095 RESID 80 (W): -0.771 ----- 1.623 0.390 -0.821 -0.345 RESID 81 (D): 1.493 ----- 0.025 -0.142 -0.966 0.017 RESID 82 (R): 1.610 ----- -0.116 0.101 -0.668 0.438 RESID 83 (L): -1.177 ----- -0.819 -1.869 -0.892 -0.212 RESID 84 (H): 1.988 ----- ----- 0.180 -3.299 -0.242 RESID 85 (P): ----- ----- 0.252 -0.011 -1.379 ----- RESID 86 (V): -0.898 ----- -0.042 -1.844 -0.371 -0.173 RESID 87 (H): 1.140 ----- ----- -0.003 -2.317 0.058 RESID 88 (A): -1.208 ----- -0.803 -0.515 -0.189 -0.175 RESID 89 (G): 0.857 ----- -1.566 -0.172 ----- 0.779 RESID 90 (P): ----- ----- 0.824 -0.128 -1.278 ----- RESID 91 (I): 0.742 ----- -0.524 0.789 0.015 0.097 RESID 92 (A): 0.168 ----- -1.794 -1.058 -1.508 -0.600 RESID 93 (P): ----- ----- 0.926 -1.017 -1.238 ----- RESID 94 (G): 7.987 ----- 0.553 0.008 ----- 0.384 RESID 95 (Q): 1.360 ----- 0.427 -0.360 -2.650 -0.093 RESID 96 (M): 1.080 ----- 0.842 -0.319 -1.197 0.043 RESID 97 (R): -2.899 ----- -0.868 -1.597 -1.901 0.058 RESID 98 (E): -2.051 ----- -0.553 -1.363 -0.927 -0.065 RESID 99 (P): ----- ----- 0.766 0.076 ----- ----- RESID 100 (R): 1.349 ----- 0.044 -2.783 -2.535 1.155 RESID 101 (G): 8.693 ----- 0.032 0.451 ----- 2.344 RESID 102 (S): -0.824 ----- 0.716 -1.477 -1.408 0.566 RESID 103 (D): 0.140 ----- 1.942 -0.685 0.191 -0.140 RESID 104 (I): 7.077 ----- -3.808 1.292 -1.714 -0.083 RESID 105 (A): -5.710 ----- -0.327 -1.554 -1.556 -0.654 RESID 106 (G): -4.315 ----- -1.763 -0.817 ----- -0.364 RESID 107 (T): -1.842 ----- 1.436 -1.361 -0.880 0.163 RESID 108 (T): -8.987 ----- 0.192 -1.812 -0.751 -0.474 RESID 109 (S): -3.095 ----- 0.978 -2.872 0.793 -0.719 RESID 110 (T): -0.814 ----- 0.289 -0.966 -0.299 0.633 RESID 111 (L): -0.985 ----- -0.593 -1.408 -1.351 -0.058 RESID 112 (Q): -0.532 ----- 0.987 0.051 -0.804 -0.544 RESID 113 (E): 1.503 ----- -1.331 -0.512 -0.662 -0.028 RESID 114 (Q): -1.410 ----- -0.534 0.185 -1.959 -0.275 RESID 115 (I): -1.674 ----- 1.379 0.275 -0.477 -0.058 RESID 116 (G): 3.336 ----- 0.416 -0.076 ----- -0.005 RESID 117 (W): 0.651 ----- 0.338 3.333 -2.840 0.464 RESID 118 (M): -1.042 ----- 0.190 0.490 0.856 0.151 RESID 119 (T): -2.421 ----- -1.188 -0.788 -0.016 0.013 RESID 120 (H): 0.737 ----- ----- -0.257 -3.168 -0.562 RESID 121 (N): -0.891 ----- -0.923 -2.583 0.045 -0.205 RESID 123 (P): ----- ----- 1.537 0.385 -0.462 ----- RESID 124 (I): 0.861 ----- 1.521 1.521 -0.799 -0.439 RESID 125 (P): ----- ----- -0.285 0.253 -2.131 ----- RESID 126 (V): -2.061 ----- -0.520 -0.527 -0.716 0.878 RESID 127 (G): -2.345 ----- -0.805 -0.478 ----- -0.780 RESID 128 (E): -0.384 ----- 0.777 -1.161 -1.054 -0.080 RESID 129 (I): 1.433 ----- -1.154 -0.160 -0.534 0.059 RESID 130 (Y): -2.290 ----- 1.147 -4.696 -1.965 -0.477 RESID 131 (K): -2.656 ----- -0.880 0.245 -1.119 0.078 RESID 132 (R): -1.617 ----- 0.401 -0.169 -1.662 -0.339 RESID 133 (W): 3.666 ----- -0.526 -0.891 -0.124 0.292 RESID 134 (I): -0.362 ----- -0.055 -0.817 -0.551 0.443 RESID 135 (I): 1.548 ----- 0.371 0.376 -1.103 0.602 RESID 136 (L): 1.996 ----- 1.821 0.316 -1.102 -0.022 RESID 137 (G): 1.527 ----- -0.588 -0.052 ----- 0.106 RESID 138 (L): 0.772 ----- 0.252 -0.259 -0.519 1.064 RESID 139 (N): 0.280 ----- 0.361 -0.261 0.007 0.250 RESID 140 (K): -0.905 ----- -0.152 0.200 -0.787 -0.054 RESID 141 (I): 0.919 ----- -0.037 -0.457 -0.845 -0.101 RESID 142 (V): 0.225 ----- 1.124 -0.452 -0.685 0.214 RESID 143 (R): -0.300 ----- -0.170 -0.005 -0.700 -0.604 RESID 144 (M): 0.836 ----- 0.013 -0.686 -1.907 0.014 RESID 145 (Y): 1.820 ----- 1.926 -1.716 0.523 -0.296 RESID 146 (S): 0.907 ----- ----- -1.077 -1.281 -0.425 RESID 147 (P): ----- ----- 1.813 0.268 -1.511 ----- RESID 148 (T): 1.068 ----- 0.953 0.834 -0.470 0.058 RESID 149 (S): 2.409 ----- 1.888 -0.168 -2.003 -0.070 RESID 150 (I): 5.314 ----- -0.103 -0.639 -0.340 -0.240 RESID 151 (L): -2.230 ----- 0.554 -1.178 -0.717 -0.415 RESID 152 (D): 1.873 ----- 0.364 0.414 1.510 -0.679 RESID 153 (I): -0.862 ----- -1.469 -1.297 -1.216 -0.072 RESID 154 (R): -2.221 ----- 0.637 -0.317 -1.088 0.226 RESID 155 (Q): 2.660 ----- 1.692 -0.365 -2.826 0.051 RESID 156 (G): 4.165 ----- -1.556 1.585 ----- 1.271 RESID 157 (P): ----- ----- -0.448 0.566 -2.438 ----- RESID 158 (K): -1.200 ----- -0.242 -1.526 -1.796 0.543 RESID 159 (E): 4.464 ----- -0.231 -0.524 0.781 -0.636 RESID 160 (P): ----- ----- 0.481 -0.186 -0.576 ----- RESID 161 (F): 3.394 ----- -0.105 0.126 -1.315 0.228 RESID 162 (R): -1.418 ----- 0.113 0.143 -0.035 0.491 RESID 163 (D): -1.567 ----- 0.133 -0.207 -1.248 -0.862 RESID 164 (Y): 2.578 ----- -1.092 -2.420 -0.770 -0.072 RESID 165 (V): 1.423 ----- -0.222 -1.055 -0.316 0.191 RESID 166 (D): -1.456 ----- 0.011 -0.265 0.173 -0.371 RESID 167 (R): -0.705 ----- 0.559 -0.036 -0.476 -0.092 RESID 168 (F): 4.308 ----- 0.054 -0.072 -0.329 0.380 RESID 169 (Y): -3.231 ----- 1.551 0.787 -1.908 -0.252 RESID 170 (K): 1.514 ----- 0.393 0.148 -0.537 -0.167 RESID 171 (T): -0.073 ----- -0.318 -0.776 -1.015 -0.227 RESID 172 (L): 0.993 ----- -0.248 -0.645 -0.367 -0.134 RESID 173 (R): -2.841 ----- 0.099 -0.469 -0.633 -0.098 RESID 174 (A): 2.492 ----- 1.116 0.915 -1.198 0.182 RESID 175 (E): -0.199 ----- ----- 1.356 -1.393 0.517 RESID 176 (Q): ----- ----- 1.577 0.782 -0.138 ----- RESID 177 (A): -3.092 ----- 1.985 1.321 -2.759 0.031 RESID 178 (S): -0.318 ----- -1.639 -0.552 -1.215 -0.202 RESID 179 (Q): -2.116 ----- ----- -2.157 -0.065 -0.525 RESID 182 (K): ----- ----- -1.486 ----- ----- ----- RESID 183 (N): 0.933 ----- -1.596 -2.558 -0.157 0.071 RESID 184 (A): 1.994 ----- -1.197 -1.734 -0.097 0.407 RESID 185 (A): 1.185 ----- -0.727 -2.481 -0.837 0.318 RESID 186 (T): 1.328 ----- -0.881 -2.082 -0.530 0.116 RESID 187 (E): 1.821 ----- 0.525 0.411 -1.857 0.477 RESID 188 (T): -0.429 ----- 0.782 1.017 -1.607 -0.512 RESID 189 (L): -1.444 ----- -0.629 -0.601 -0.191 -0.139 RESID 190 (L): 0.054 ----- 2.633 -0.451 -0.501 -0.111 RESID 191 (V): 2.211 ----- -1.573 0.103 -0.506 -0.098 RESID 192 (Q): -2.742 ----- 0.446 -0.201 -0.690 -0.639 RESID 193 (N): 0.391 ----- 0.891 -0.741 -2.078 -0.528 RESID 194 (A): 2.283 ----- -1.289 -0.679 -1.712 -0.276 RESID 195 (N): 0.065 ----- -2.316 -0.903 -2.347 0.675 RESID 196 (P): ----- ----- 0.687 -0.069 -0.576 ----- RESID 197 (D): -0.632 ----- 0.926 0.462 -0.414 -0.871 RESID 198 (C): -2.737 ----- 0.244 2.166 -0.498 -0.553 RESID 199 (K): 1.085 ----- -0.527 0.775 -0.850 0.896 RESID 200 (T): -1.604 ----- -0.141 -0.264 -0.309 -0.053 RESID 201 (I): 1.922 ----- 0.166 -0.187 -0.606 -0.386 RESID 202 (L): -1.195 ----- 1.610 -0.618 -0.448 -0.088 RESID 203 (K): 0.028 ----- 1.386 0.974 -1.454 -0.048 RESID 204 (A): -0.474 ----- 1.223 1.199 -1.734 -0.335 RESID 205 (L): -1.396 ----- 0.661 1.823 -1.318 0.134 RESID 206 (G): -2.531 ----- -3.248 -0.228 ----- -1.066 RESID 207 (P): ----- ----- 0.496 -0.923 -1.160 ----- RESID 208 (G): 3.213 ----- 0.591 0.758 ----- 0.576 RESID 209 (A): -1.084 ----- -0.358 -0.447 -0.672 -0.622 RESID 210 (T): -1.834 ----- -0.412 -0.591 0.298 0.405 RESID 211 (L): -1.107 ----- -0.043 -0.860 -1.468 0.076 RESID 212 (E): -1.243 ----- 0.856 0.171 -1.032 -0.226 RESID 213 (E): 0.852 ----- 1.310 -0.230 -0.795 0.130 RESID 214 (M): 1.351 ----- -1.015 0.129 -0.463 0.010 RESID 215 (M): -2.090 ----- 1.560 0.444 -0.275 0.277 RESID 216 (T): 1.818 ----- -0.519 -0.691 -0.564 0.228 RESID 217 (A): -1.430 ----- 0.974 -0.008 -0.553 -0.327 RESID 218 (C): -4.988 ----- 1.660 1.467 -0.505 -0.369 RESID 219 (Q): 1.027 ----- 0.172 0.582 -1.246 0.046 RESID 220 (G): -3.261 ----- 0.716 -0.468 ----- -0.102 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 196 Average Difference: 0.027 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 206 Average Difference: -0.079 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 214 Average Difference: 0.328 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 196 Average Difference: 0.938 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 196 Average Difference: 0.008 +/- 0.441 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.191 4.600 RESID 2 (I): C 175.063 175.063 174.693 0.370 RESID 2 (I): CA 60.065 60.065 59.827 0.238 RESID 2 (I): CB 36.867 36.867 41.171 -4.304 RESID 2 (I): H 8.831 8.831 8.044 0.787 RESID 3 (V): N 123.354 123.354 123.594 -0.240 RESID 3 (V): C 173.617 173.617 173.987 -0.370 RESID 3 (V): CA 58.823 58.823 60.617 -1.794 RESID 3 (V): CB 34.329 34.329 36.574 -2.245 RESID 3 (V): H 8.860 8.860 9.048 -0.188 RESID 4 (Q): N 122.481 122.481 121.481 1.000 RESID 4 (Q): C 176.888 176.888 175.472 1.416 RESID 4 (Q): CA 54.550 54.550 54.166 0.384 RESID 4 (Q): CB 29.830 29.830 30.135 -0.305 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.304 3.643 RESID 5 (N): C 177.119 177.119 177.087 0.032 RESID 5 (N): CA 50.735 50.735 53.419 -2.684 RESID 5 (N): CB 38.044 38.044 39.012 -0.968 RESID 5 (N): H 8.826 8.826 8.861 -0.035 RESID 6 (L): N 119.183 119.183 122.715 -3.532 RESID 6 (L): C 178.117 178.117 176.763 1.354 RESID 6 (L): CA 56.988 56.988 57.219 -0.231 RESID 6 (L): CB 40.486 40.486 42.022 -1.536 RESID 6 (L): H 8.105 8.105 8.554 -0.449 RESID 7 (Q): N 116.388 116.388 117.994 -1.606 RESID 7 (Q): C 176.227 176.227 176.321 -0.094 RESID 7 (Q): CA 55.791 55.791 55.433 0.358 RESID 7 (Q): CB 27.704 27.704 28.009 -0.304 RESID 7 (Q): H 7.501 7.501 7.942 -0.441 RESID 8 (G): N 108.183 108.183 107.397 0.786 RESID 8 (G): C 174.173 174.173 174.154 0.019 RESID 8 (G): CA 45.064 45.064 45.090 -0.026 RESID 8 (G): H 8.026 8.026 7.548 0.478 RESID 9 (Q): N 120.487 120.487 119.502 0.985 RESID 9 (Q): C 175.131 175.131 175.601 -0.470 RESID 9 (Q): CA 53.886 53.886 55.032 -1.146 RESID 9 (Q): CB 28.735 28.735 29.261 -0.526 RESID 9 (Q): H 7.851 7.851 8.112 -0.261 RESID 10 (M): N 121.210 121.210 122.642 -1.432 RESID 10 (M): C 175.932 175.932 176.536 -0.604 RESID 10 (M): CA 53.785 53.785 54.144 -0.359 RESID 10 (M): CB 30.347 30.347 31.200 -0.852 RESID 10 (M): H 8.400 8.400 8.587 -0.187 RESID 11 (V): N 120.416 120.416 116.931 3.485 RESID 11 (V): C 174.205 174.205 174.220 -0.015 RESID 11 (V): CA 59.235 59.235 58.252 0.983 RESID 11 (V): CB 34.596 34.596 34.743 -0.147 RESID 11 (V): H 9.040 9.040 9.007 0.033 RESID 12 (H): N 121.909 121.909 119.118 2.791 RESID 12 (H): CA 56.870 56.870 54.160 2.710 RESID 12 (H): CB 31.668 31.668 30.277 1.391 RESID 12 (H): H 8.642 8.642 7.996 0.646 RESID 13 (Q): N 126.082 126.082 123.910 2.172 RESID 13 (Q): C 173.720 173.720 174.651 -0.931 RESID 13 (Q): CA 53.626 53.626 54.167 -0.541 RESID 13 (Q): CB 31.475 31.475 30.279 1.196 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.546 -1.765 RESID 14 (A): C 178.131 178.131 177.621 0.510 RESID 14 (A): CA 51.739 51.739 52.272 -0.533 RESID 14 (A): CB 18.009 18.009 19.651 -1.642 RESID 14 (A): H 8.247 8.247 8.508 -0.261 RESID 15 (I): N 121.877 121.877 121.276 0.601 RESID 15 (I): C 174.650 174.650 175.539 -0.889 RESID 15 (I): CA 61.603 61.603 61.689 -0.086 RESID 15 (I): CB 37.613 37.613 38.897 -1.284 RESID 15 (I): H 8.202 8.202 8.506 -0.304 RESID 16 (S): N 123.697 123.697 124.753 -1.056 RESID 16 (S): C 174.298 174.298 174.043 0.255 RESID 16 (S): CA 55.836 55.836 56.931 -1.095 RESID 16 (S): CB 63.057 63.057 62.884 0.173 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.224 0.603 RESID 17 (P): CA 64.869 64.869 65.317 -0.448 RESID 17 (P): CB 31.142 31.142 31.936 -0.794 RESID 18 (R): N 116.504 116.504 116.947 -0.443 RESID 18 (R): C 179.351 179.351 178.748 0.603 RESID 18 (R): CA 58.833 58.833 58.943 -0.110 RESID 18 (R): CB 28.926 28.926 29.016 -0.090 RESID 18 (R): H 7.897 7.897 8.676 -0.779 RESID 19 (T): N 119.908 119.908 118.338 1.570 RESID 19 (T): C 175.817 175.817 176.481 -0.664 RESID 19 (T): CA 65.762 65.762 66.880 -1.118 RESID 19 (T): CB 67.762 67.762 68.421 -0.659 RESID 19 (T): H 7.618 7.618 7.325 0.293 RESID 20 (L): N 121.346 121.346 123.179 -1.833 RESID 20 (L): C 178.591 178.591 178.347 0.244 RESID 20 (L): CA 57.830 57.830 58.319 -0.489 RESID 20 (L): CB 40.426 40.426 41.812 -1.386 RESID 20 (L): H 7.956 7.956 8.509 -0.553 RESID 21 (N): N 116.331 116.331 117.577 -1.246 RESID 21 (N): C 177.526 177.526 177.673 -0.147 RESID 21 (N): CA 55.679 55.679 56.036 -0.357 RESID 21 (N): CB 37.657 37.657 38.235 -0.578 RESID 21 (N): H 8.517 8.517 8.345 0.172 RESID 22 (A): N 122.526 122.526 123.421 -0.895 RESID 22 (A): CA 54.428 54.428 55.209 -0.781 RESID 22 (A): CB 17.409 17.409 18.139 -0.730 RESID 22 (A): H 7.702 7.702 7.955 -0.253 RESID 23 (W): C 175.906 175.906 177.990 -2.084 RESID 23 (W): CA 58.122 58.122 59.957 -1.835 RESID 23 (W): CB 29.341 29.341 30.008 -0.667 RESID 24 (V): N 118.480 118.480 119.936 -1.456 RESID 24 (V): C 178.306 178.306 177.524 0.782 RESID 24 (V): CA 66.097 66.097 64.702 1.395 RESID 24 (V): CB 30.675 30.675 31.290 -0.615 RESID 24 (V): H 8.221 8.221 8.175 0.046 RESID 25 (K): N 118.035 118.035 120.691 -2.656 RESID 25 (K): C 178.704 178.704 178.696 0.008 RESID 25 (K): CA 58.386 58.386 59.315 -0.929 RESID 25 (K): CB 30.792 30.792 32.359 -1.567 RESID 25 (K): H 7.698 7.698 7.572 0.126 RESID 26 (V): C 177.469 177.469 178.043 -0.574 RESID 26 (V): CA 65.601 65.601 66.720 -1.119 RESID 27 (V): N 120.533 120.533 119.156 1.377 RESID 27 (V): C 179.017 179.017 178.089 0.928 RESID 27 (V): CA 65.302 65.302 66.132 -0.830 RESID 27 (V): CB 29.846 29.846 30.723 -0.876 RESID 27 (V): H 7.246 7.246 7.418 -0.172 RESID 28 (E): N 119.999 119.999 118.754 1.245 RESID 28 (E): C 178.548 178.548 179.319 -0.771 RESID 28 (E): CA 58.829 58.829 59.212 -0.383 RESID 28 (E): CB 28.996 28.996 29.439 -0.443 RESID 28 (E): H 8.163 8.163 7.555 0.608 RESID 29 (E): N 116.358 116.358 118.710 -2.352 RESID 29 (E): C 178.425 178.425 178.530 -0.105 RESID 29 (E): CA 58.042 58.042 57.992 0.050 RESID 29 (E): CB 29.953 29.953 30.157 -0.204 RESID 29 (E): H 8.002 8.002 8.035 -0.033 RESID 30 (K): N 115.943 115.943 120.038 -4.095 RESID 30 (K): C 176.723 176.723 176.001 0.722 RESID 30 (K): CA 54.979 54.979 53.850 1.129 RESID 30 (K): CB 31.428 31.428 30.192 1.236 RESID 30 (K): H 8.310 8.310 8.282 0.028 RESID 31 (A): N 123.665 123.665 123.343 0.322 RESID 31 (A): C 174.015 174.015 176.626 -2.611 RESID 31 (A): CA 52.642 52.642 54.392 -1.750 RESID 31 (A): CB 16.588 16.588 18.402 -1.814 RESID 31 (A): H 7.781 7.781 7.250 0.531 RESID 32 (F): N 113.862 113.862 116.794 -2.932 RESID 32 (F): C 174.661 174.661 174.509 0.152 RESID 32 (F): CA 57.609 57.609 55.920 1.689 RESID 32 (F): CB 36.578 36.578 37.892 -1.314 RESID 32 (F): H 7.179 7.179 7.891 -0.712 RESID 33 (S): N 114.864 114.864 117.242 -2.378 RESID 33 (S): C 173.330 173.330 174.745 -1.415 RESID 33 (S): CA 56.575 56.575 56.264 0.311 RESID 33 (S): CB 62.710 62.710 64.392 -1.682 RESID 33 (S): H 7.105 7.105 7.512 -0.407 RESID 34 (P): C 178.587 178.587 178.061 0.526 RESID 34 (P): CA 65.758 65.758 65.207 0.551 RESID 34 (P): CB 30.853 30.853 31.713 -0.860 RESID 35 (E): N 116.240 116.240 117.743 -1.503 RESID 35 (E): C 177.344 177.344 178.684 -1.340 RESID 35 (E): CA 58.325 58.325 58.723 -0.398 RESID 35 (E): CB 28.896 28.896 28.953 -0.057 RESID 35 (E): H 8.506 8.506 7.850 0.656 RESID 36 (V): N 117.206 117.206 119.932 -2.726 RESID 36 (V): C 176.812 176.812 177.742 -0.930 RESID 36 (V): CA 64.643 64.643 66.124 -1.481 RESID 36 (V): CB 30.708 30.708 31.714 -1.006 RESID 36 (V): H 8.179 8.179 7.971 0.208 RESID 37 (I): N 119.576 119.576 120.454 -0.878 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.133 0.161 RESID 37 (I): CB 34.031 34.031 35.562 -1.532 RESID 37 (I): H 7.438 7.438 7.539 -0.101 RESID 38 (P): C 180.208 180.208 179.065 1.143 RESID 38 (P): CA 64.991 64.991 65.963 -0.972 RESID 38 (P): CB 29.647 29.647 31.596 -1.949 RESID 39 (M): N 116.413 116.413 116.596 -0.183 RESID 39 (M): C 177.328 177.328 178.342 -1.014 RESID 39 (M): CA 57.774 57.774 57.489 0.285 RESID 39 (M): CB 31.107 31.107 31.664 -0.557 RESID 39 (M): H 7.024 7.024 7.537 -0.513 RESID 40 (F): N 120.989 120.989 121.000 -0.011 RESID 40 (F): C 178.739 178.739 177.080 1.659 RESID 40 (F): CA 61.458 61.458 61.620 -0.161 RESID 40 (F): CB 37.571 37.571 38.748 -1.177 RESID 40 (F): H 8.736 8.736 8.955 -0.219 RESID 41 (S): N 114.834 114.834 115.558 -0.724 RESID 41 (S): C 175.784 175.784 176.271 -0.487 RESID 41 (S): CA 61.979 61.979 61.297 0.682 RESID 41 (S): H 8.329 8.329 8.097 0.232 RESID 42 (A): N 122.458 122.458 124.143 -1.685 RESID 42 (A): C 180.324 180.324 180.088 0.236 RESID 42 (A): CA 54.372 54.372 54.557 -0.185 RESID 42 (A): CB 17.418 17.418 18.801 -1.383 RESID 42 (A): H 7.710 7.710 7.512 0.198 RESID 44 (S): N 109.668 109.668 110.519 -0.851 RESID 44 (S): C 174.789 174.789 173.453 1.336 RESID 44 (S): CA 57.032 57.032 57.839 -0.807 RESID 44 (S): CB 62.801 62.801 62.950 -0.149 RESID 44 (S): H 7.079 7.079 7.335 -0.256 RESID 45 (E): N 125.622 125.622 122.020 3.602 RESID 45 (E): C 178.227 178.227 177.049 1.178 RESID 45 (E): CA 57.752 57.752 57.870 -0.118 RESID 45 (E): CB 28.288 28.288 29.893 -1.605 RESID 45 (E): H 7.015 7.015 6.984 0.031 RESID 46 (G): N 115.828 115.828 111.745 4.083 RESID 46 (G): C 174.318 174.318 174.051 0.267 RESID 46 (G): CA 45.438 45.438 45.004 0.434 RESID 46 (G): H 9.212 9.212 8.453 0.759 RESID 47 (A): N 120.284 120.284 124.597 -4.313 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 51.989 0.710 RESID 47 (A): CB 19.291 19.291 19.338 -0.047 RESID 47 (A): H 7.416 7.416 7.448 -0.032 RESID 48 (T): N 109.449 109.449 115.807 -6.358 RESID 48 (T): C 174.625 174.625 174.514 0.111 RESID 48 (T): CA 59.499 59.499 59.640 -0.141 RESID 48 (T): CB 68.913 68.913 68.659 0.254 RESID 48 (T): H 8.718 8.718 8.056 0.662 RESID 49 (P): C 176.943 176.943 178.498 -1.555 RESID 49 (P): CA 66.751 66.751 66.240 0.511 RESID 49 (P): CB 29.736 29.736 31.570 -1.833 RESID 50 (Q): N 116.424 116.424 117.327 -0.903 RESID 50 (Q): C 178.919 178.919 177.818 1.101 RESID 50 (Q): CA 59.693 59.693 58.989 0.704 RESID 50 (Q): CB 28.084 28.084 28.035 0.049 RESID 50 (Q): H 8.342 8.342 8.237 0.105 RESID 51 (D): N 120.826 120.826 120.542 0.284 RESID 51 (D): C 178.224 178.224 179.060 -0.836 RESID 51 (D): CA 57.228 57.228 57.277 -0.049 RESID 51 (D): CB 40.617 40.617 40.414 0.203 RESID 51 (D): H 7.919 7.919 7.632 0.287 RESID 52 (L): N 120.317 120.317 119.708 0.609 RESID 52 (L): C 178.982 178.982 178.839 0.143 RESID 52 (L): CA 57.690 57.690 58.094 -0.404 RESID 52 (L): CB 39.442 39.442 41.697 -2.255 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.422 0.741 RESID 53 (N): C 178.149 178.149 177.423 0.726 RESID 53 (N): CA 56.040 56.040 56.625 -0.585 RESID 53 (N): CB 36.716 36.716 38.906 -2.190 RESID 53 (N): H 8.595 8.595 8.397 0.198 RESID 54 (T): N 120.183 120.183 118.079 2.104 RESID 54 (T): C 177.093 177.093 176.556 0.537 RESID 54 (T): CA 66.747 66.747 66.858 -0.111 RESID 54 (T): CB 67.605 67.605 68.633 -1.028 RESID 54 (T): H 8.362 8.362 8.062 0.300 RESID 55 (M): N 120.374 120.374 119.309 1.065 RESID 55 (M): C 179.477 179.477 178.879 0.598 RESID 55 (M): CA 59.922 59.922 58.050 1.871 RESID 55 (M): CB 32.091 32.091 31.786 0.305 RESID 55 (M): H 7.905 7.905 7.891 0.014 RESID 56 (L): N 121.034 121.034 119.839 1.195 RESID 56 (L): C 178.977 178.977 179.599 -0.622 RESID 56 (L): CA 57.690 57.690 57.443 0.247 RESID 56 (L): CB 40.223 40.223 41.434 -1.211 RESID 56 (L): H 8.525 8.525 8.041 0.484 RESID 57 (N): N 116.447 116.447 117.746 -1.299 RESID 57 (N): C 177.102 177.102 177.880 -0.778 RESID 57 (N): CA 54.773 54.773 55.958 -1.185 RESID 57 (N): CB 37.490 37.490 38.357 -0.867 RESID 57 (N): H 8.375 8.375 8.607 -0.232 RESID 58 (T): N 111.724 111.724 115.381 -3.657 RESID 58 (T): C 174.958 174.958 175.768 -0.810 RESID 58 (T): CA 63.653 63.653 65.779 -2.126 RESID 58 (T): CB 68.986 68.986 69.292 -0.306 RESID 58 (T): H 7.483 7.483 7.774 -0.291 RESID 59 (V): N 120.153 120.153 115.303 4.850 RESID 59 (V): C 175.994 175.994 176.538 -0.544 RESID 59 (V): CA 62.564 62.564 60.476 2.088 RESID 59 (V): CB 30.523 30.523 30.969 -0.446 RESID 59 (V): H 7.307 7.307 7.599 -0.292 RESID 60 (G): N 113.309 113.309 111.018 2.291 RESID 60 (G): C 174.472 174.472 175.210 -0.738 RESID 60 (G): CA 44.892 44.892 47.277 -2.385 RESID 60 (G): H 8.197 8.197 7.484 0.713 RESID 61 (G): N 108.981 108.981 107.935 1.046 RESID 61 (G): C 173.931 173.931 175.335 -1.404 RESID 61 (G): CA 44.938 44.938 45.847 -0.909 RESID 61 (G): H 8.205 8.205 8.253 -0.048 RESID 62 (H): N 119.423 119.423 123.176 -3.753 RESID 62 (H): CA 55.375 55.375 55.591 -0.216 RESID 62 (H): CB 28.338 28.338 27.880 0.458 RESID 62 (H): H 8.249 8.249 7.605 0.644 RESID 63 (Q): N 120.112 120.112 124.457 -4.345 RESID 63 (Q): C 178.619 178.619 176.954 1.665 RESID 63 (Q): CA 60.016 60.016 59.262 0.754 RESID 63 (Q): CB 27.470 27.470 28.635 -1.165 RESID 63 (Q): H 8.312 8.312 7.976 0.336 RESID 64 (A): N 122.070 122.070 123.525 -1.455 RESID 64 (A): C 180.645 180.645 179.063 1.582 RESID 64 (A): CA 54.363 54.363 54.543 -0.180 RESID 64 (A): CB 16.830 16.830 17.960 -1.130 RESID 64 (A): H 8.646 8.646 8.470 0.176 RESID 65 (A): N 122.101 122.101 120.520 1.581 RESID 65 (A): C 179.165 179.165 178.925 0.240 RESID 65 (A): CA 54.323 54.323 54.777 -0.454 RESID 65 (A): CB 17.403 17.403 18.383 -0.980 RESID 65 (A): H 7.938 7.938 8.009 -0.071 RESID 66 (M): N 115.922 115.922 118.970 -3.048 RESID 66 (M): C 179.437 179.437 178.067 1.370 RESID 66 (M): CA 56.210 56.210 59.028 -2.817 RESID 66 (M): CB 29.680 29.680 32.597 -2.917 RESID 66 (M): H 8.328 8.328 8.512 -0.184 RESID 67 (Q): N 120.598 120.598 119.612 0.986 RESID 67 (Q): C 178.374 178.374 178.451 -0.077 RESID 67 (Q): CA 58.420 58.420 59.161 -0.741 RESID 67 (Q): CB 26.882 26.882 28.670 -1.788 RESID 67 (Q): H 8.174 8.174 8.152 0.022 RESID 68 (M): N 119.693 119.693 118.213 1.480 RESID 68 (M): C 179.669 179.669 179.056 0.613 RESID 68 (M): CA 58.406 58.406 57.517 0.889 RESID 68 (M): CB 31.717 31.717 31.994 -0.278 RESID 68 (M): H 7.557 7.557 7.739 -0.182 RESID 69 (L): N 123.248 123.248 120.030 3.218 RESID 69 (L): C 178.454 178.454 178.936 -0.482 RESID 69 (L): CA 58.521 58.521 58.028 0.493 RESID 69 (L): CB 40.712 40.712 41.162 -0.450 RESID 69 (L): H 8.287 8.287 8.488 -0.201 RESID 70 (K): N 119.528 119.528 120.430 -0.902 RESID 70 (K): C 178.891 178.891 178.699 0.192 RESID 70 (K): CA 59.369 59.369 60.353 -0.984 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.306 8.306 8.395 -0.089 RESID 71 (E): N 119.059 119.059 117.972 1.087 RESID 71 (E): C 179.464 179.464 179.334 0.130 RESID 71 (E): CA 59.103 59.103 59.388 -0.285 RESID 71 (E): CB 28.395 28.395 29.556 -1.161 RESID 71 (E): H 8.163 8.163 7.963 0.200 RESID 72 (T): N 117.976 117.976 117.107 0.869 RESID 72 (T): C 175.916 175.916 176.295 -0.379 RESID 72 (T): CA 66.907 66.907 66.996 -0.089 RESID 72 (T): CB 68.163 68.163 68.477 -0.314 RESID 72 (T): H 7.794 7.794 7.753 0.041 RESID 73 (I): N 122.293 122.293 121.566 0.727 RESID 73 (I): C 176.844 176.844 177.509 -0.665 RESID 73 (I): CA 65.347 65.347 65.060 0.287 RESID 73 (I): CB 37.020 37.020 37.885 -0.865 RESID 73 (I): H 8.260 8.260 8.553 -0.293 RESID 74 (N): N 116.956 116.956 117.746 -0.790 RESID 74 (N): C 178.642 178.642 177.623 1.019 RESID 74 (N): CA 55.588 55.588 56.376 -0.788 RESID 74 (N): CB 37.023 37.023 38.316 -1.293 RESID 74 (N): H 8.165 8.165 8.506 -0.341 RESID 75 (E): N 122.128 122.128 120.181 1.947 RESID 75 (E): C 179.549 179.549 178.920 0.629 RESID 75 (E): CA 58.896 58.896 59.227 -0.331 RESID 75 (E): CB 28.408 28.408 29.344 -0.936 RESID 75 (E): H 7.915 7.915 7.870 0.045 RESID 76 (E): N 120.857 120.857 119.301 1.556 RESID 76 (E): C 179.419 179.419 178.541 0.878 RESID 76 (E): CA 57.647 57.647 58.378 -0.731 RESID 76 (E): CB 26.078 26.078 28.414 -2.336 RESID 76 (E): H 8.090 8.090 8.126 -0.036 RESID 77 (A): N 124.318 124.318 121.291 3.027 RESID 77 (A): C 178.886 178.886 179.571 -0.685 RESID 77 (A): CA 54.437 54.437 54.862 -0.425 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.936 0.310 RESID 78 (A): N 119.667 119.667 120.542 -0.875 RESID 78 (A): C 181.374 181.374 179.264 2.110 RESID 78 (A): CA 54.261 54.261 55.129 -0.868 RESID 78 (A): CB 16.777 16.777 18.216 -1.440 RESID 78 (A): H 7.439 7.439 7.694 -0.255 RESID 79 (E): N 121.472 121.472 119.712 1.760 RESID 79 (E): C 178.435 178.435 178.301 0.134 RESID 79 (E): CA 58.099 58.099 58.835 -0.736 RESID 79 (E): CB 28.086 28.086 29.791 -1.705 RESID 79 (E): H 7.696 7.696 7.592 0.104 RESID 80 (W): N 121.572 121.572 121.945 -0.373 RESID 80 (W): C 179.617 179.617 178.115 1.502 RESID 80 (W): CA 61.361 61.361 60.572 0.790 RESID 80 (W): CB 28.839 28.839 29.627 -0.788 RESID 80 (W): H 8.413 8.413 8.690 -0.277 RESID 81 (D): N 120.002 120.002 118.889 1.113 RESID 81 (D): C 178.558 178.558 178.416 0.142 RESID 81 (D): CA 57.136 57.136 56.894 0.242 RESID 81 (D): CB 38.951 38.951 40.428 -1.477 RESID 81 (D): H 8.161 8.161 8.119 0.042 RESID 82 (R): N 121.010 121.010 118.508 2.502 RESID 82 (R): C 178.218 178.218 178.525 -0.307 RESID 82 (R): CA 58.773 58.773 58.605 0.168 RESID 82 (R): CB 29.605 29.605 30.273 -0.668 RESID 82 (R): H 7.766 7.766 7.398 0.368 RESID 83 (L): N 117.107 117.107 117.356 -0.249 RESID 83 (L): C 176.303 176.303 176.803 -0.500 RESID 83 (L): CA 54.728 54.728 56.462 -1.734 RESID 83 (L): CB 41.570 41.570 42.498 -0.928 RESID 83 (L): H 7.525 7.525 7.745 -0.220 RESID 84 (H): N 117.358 117.358 115.530 1.828 RESID 84 (H): CA 52.667 52.667 52.689 -0.022 RESID 84 (H): CB 26.492 26.492 28.716 -2.224 RESID 84 (H): H 7.603 7.603 7.862 -0.259 RESID 85 (P): C 177.121 177.121 176.654 0.467 RESID 85 (P): CA 62.693 62.693 62.498 0.195 RESID 85 (P): CB 30.970 30.970 32.294 -1.323 RESID 86 (V): N 121.059 121.059 123.283 -2.224 RESID 86 (V): C 176.303 176.303 175.536 0.767 RESID 86 (V): CA 61.702 61.702 63.206 -1.504 RESID 86 (V): CB 31.957 31.957 32.290 -0.333 RESID 86 (V): H 8.126 8.126 8.283 -0.157 RESID 87 (H): N 125.415 125.415 125.798 -0.383 RESID 87 (H): CA 55.425 55.425 55.117 0.308 RESID 87 (H): CB 29.192 29.192 30.654 -1.462 RESID 87 (H): H 8.746 8.746 8.524 0.222 RESID 88 (A): N 127.648 127.648 128.386 -0.738 RESID 88 (A): C 177.480 177.480 177.879 -0.399 RESID 88 (A): CA 51.855 51.855 52.566 -0.711 RESID 88 (A): CB 18.400 18.400 19.491 -1.091 RESID 88 (A): H 8.377 8.377 8.463 -0.086 RESID 89 (G): N 109.302 109.302 109.344 -0.042 RESID 89 (G): C 171.236 171.236 172.932 -1.696 RESID 89 (G): CA 43.948 43.948 44.034 -0.086 RESID 89 (G): H 7.929 7.929 8.253 -0.324 RESID 90 (P): C 176.953 176.953 176.369 0.584 RESID 90 (P): CA 62.511 62.511 62.449 0.062 RESID 90 (P): CB 31.228 31.228 32.420 -1.192 RESID 91 (I): N 122.181 122.181 122.095 0.086 RESID 91 (I): C 175.776 175.776 176.106 -0.330 RESID 91 (I): CA 59.711 59.711 59.747 -0.036 RESID 91 (I): CB 37.679 37.679 37.865 -0.186 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.560 0.186 RESID 92 (A): C 175.049 175.049 176.950 -1.901 RESID 92 (A): CA 50.054 50.054 50.913 -0.859 RESID 92 (A): CB 17.059 17.059 18.511 -1.452 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.170 0.995 RESID 93 (P): CA 63.580 63.580 64.479 -0.899 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.686 8.589 RESID 94 (G): C 174.269 174.269 173.923 0.346 RESID 94 (G): CA 44.895 44.895 44.948 -0.053 RESID 94 (G): H 8.610 8.610 8.147 0.463 RESID 95 (Q): N 120.052 120.052 118.504 1.548 RESID 95 (Q): C 175.195 175.195 175.155 0.040 RESID 95 (Q): CA 54.175 54.175 54.161 0.014 RESID 95 (Q): CB 28.925 28.925 31.173 -2.248 RESID 95 (Q): H 7.785 7.785 7.895 -0.110 RESID 96 (M): N 121.572 121.572 120.481 1.091 RESID 96 (M): C 176.072 176.072 175.422 0.650 RESID 96 (M): CA 54.297 54.297 53.972 0.325 RESID 96 (M): CB 33.491 33.491 34.966 -1.475 RESID 96 (M): H 8.414 8.414 8.382 0.032 RESID 97 (R): N 123.907 123.907 126.089 -2.182 RESID 97 (R): C 174.875 174.875 175.547 -0.672 RESID 97 (R): CA 54.851 54.851 56.413 -1.562 RESID 97 (R): CB 29.102 29.102 30.793 -1.691 RESID 97 (R): H 8.664 8.664 8.477 0.187 RESID 98 (E): N 123.482 123.482 124.081 -0.599 RESID 98 (E): C 174.698 174.698 175.788 -1.090 RESID 98 (E): CA 53.830 53.830 55.258 -1.428 RESID 98 (E): CB 28.870 28.870 29.839 -0.969 RESID 98 (E): H 8.642 8.642 8.846 -0.204 RESID 99 (P): C 177.311 177.311 176.097 1.214 RESID 99 (P): CA 62.255 62.255 61.999 0.256 RESID 100 (R): N 122.208 122.208 121.455 0.753 RESID 100 (R): C 178.541 178.541 178.285 0.256 RESID 100 (R): CA 52.801 52.801 54.912 -2.111 RESID 100 (R): CB 29.642 29.642 32.652 -3.010 RESID 100 (R): H 9.697 9.697 8.601 1.096 RESID 101 (G): N 117.170 117.170 108.732 8.438 RESID 101 (G): C 176.082 176.082 176.054 0.028 RESID 101 (G): CA 48.020 48.020 47.523 0.497 RESID 101 (G): H 11.573 11.573 9.278 2.295 RESID 102 (S): N 115.094 115.094 115.596 -0.502 RESID 102 (S): C 176.937 176.937 175.914 1.023 RESID 102 (S): CA 60.434 60.434 61.271 -0.837 RESID 102 (S): CB 61.273 61.273 62.206 -0.933 RESID 102 (S): H 9.196 9.196 8.422 0.774 RESID 103 (D): N 123.328 123.328 123.748 -0.420 RESID 103 (D): C 179.792 179.792 178.112 1.680 RESID 103 (D): CA 56.436 56.436 57.105 -0.669 RESID 103 (D): CB 40.620 40.620 40.384 0.236 RESID 103 (D): H 7.310 7.310 7.344 -0.034 RESID 104 (I): N 126.102 126.102 119.021 7.081 RESID 104 (I): C 172.720 172.720 176.515 -3.795 RESID 104 (I): CA 65.307 65.307 64.006 1.301 RESID 104 (I): CB 35.733 35.733 37.435 -1.702 RESID 104 (I): H 7.372 7.372 7.449 -0.077 RESID 105 (A): N 112.554 112.554 118.246 -5.692 RESID 105 (A): C 177.247 177.247 177.570 -0.323 RESID 105 (A): CA 50.100 50.100 51.630 -1.530 RESID 105 (A): CB 17.583 17.583 19.128 -1.544 RESID 105 (A): H 6.904 6.904 7.547 -0.643 RESID 106 (G): N 102.538 102.538 106.750 -4.212 RESID 106 (G): C 173.806 173.806 175.460 -1.654 RESID 106 (G): CA 44.927 44.927 45.835 -0.908 RESID 106 (G): H 6.898 6.898 7.344 -0.446 RESID 107 (T): N 113.544 113.544 115.411 -1.867 RESID 107 (T): C 177.016 177.016 175.826 1.190 RESID 107 (T): CA 63.516 63.516 65.195 -1.679 RESID 107 (T): CB 68.163 68.163 68.885 -0.722 RESID 107 (T): H 8.163 8.163 7.838 0.325 RESID 108 (T): N 106.573 106.573 111.855 -5.282 RESID 108 (T): C 173.268 173.268 174.100 -0.832 RESID 108 (T): CA 60.605 60.605 61.597 -0.992 RESID 108 (T): CB 68.841 68.841 69.849 -1.008 RESID 108 (T): H 7.075 7.075 7.625 -0.550 RESID 109 (S): N 112.536 112.536 117.191 -4.655 RESID 109 (S): C 174.094 174.094 173.490 0.604 RESID 109 (S): CA 53.701 53.701 56.757 -3.056 RESID 109 (S): CB 65.895 65.895 65.139 0.756 RESID 109 (S): H 7.060 7.060 7.789 -0.729 RESID 110 (T): N 113.004 113.004 114.730 -1.726 RESID 110 (T): C 175.876 175.876 175.534 0.342 RESID 110 (T): CA 59.162 59.162 60.668 -1.506 RESID 110 (T): CB 70.769 70.769 70.243 0.526 RESID 110 (T): H 8.787 8.787 8.592 0.195 RESID 111 (L): N 122.967 122.967 123.010 -0.043 RESID 111 (L): C 178.174 178.174 178.177 -0.003 RESID 111 (L): CA 56.860 56.860 58.062 -1.202 RESID 111 (L): CB 39.984 39.984 41.185 -1.201 RESID 111 (L): H 8.741 8.741 8.514 0.227 RESID 112 (Q): N 116.024 116.024 116.601 -0.577 RESID 112 (Q): C 179.694 179.694 178.779 0.915 RESID 112 (Q): CA 59.104 59.104 59.229 -0.125 RESID 112 (Q): CB 26.831 26.831 27.767 -0.936 RESID 112 (Q): H 8.081 8.081 8.715 -0.634 RESID 113 (E): N 121.141 121.141 119.697 1.444 RESID 113 (E): C 177.759 177.759 179.037 -1.278 RESID 113 (E): CA 58.358 58.358 59.320 -0.962 RESID 113 (E): CB 28.283 28.283 29.056 -0.773 RESID 113 (E): H 7.593 7.593 7.656 -0.063 RESID 114 (Q): N 118.198 118.198 119.393 -1.195 RESID 114 (Q): C 178.242 178.242 178.644 -0.402 RESID 114 (Q): CA 59.583 59.583 59.461 0.122 RESID 114 (Q): CB 26.944 26.944 28.957 -2.013 RESID 114 (Q): H 7.933 7.933 8.167 -0.234 RESID 115 (I): N 118.448 118.448 120.037 -1.589 RESID 115 (I): C 179.560 179.560 178.172 1.388 RESID 115 (I): CA 65.155 65.155 64.963 0.192 RESID 115 (I): CB 37.279 37.279 37.738 -0.459 RESID 115 (I): H 8.568 8.568 8.654 -0.086 RESID 116 (G): N 111.302 111.302 108.235 3.067 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.826 -0.055 RESID 116 (G): H 8.091 8.091 8.128 -0.037 RESID 117 (W): N 121.876 121.876 121.076 0.800 RESID 117 (W): C 178.942 178.942 178.198 0.744 RESID 117 (W): CA 61.621 61.621 58.786 2.835 RESID 117 (W): CB 26.857 26.857 29.501 -2.644 RESID 117 (W): H 8.199 8.199 7.833 0.366 RESID 118 (M): N 116.528 116.528 117.881 -1.353 RESID 118 (M): C 177.384 177.384 177.504 -0.120 RESID 118 (M): CA 59.275 59.275 57.762 1.513 RESID 118 (M): CB 33.959 33.959 32.478 1.481 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 113.038 -8.002 RESID 119 (T): C 173.698 173.698 174.616 -0.918 RESID 119 (T): CA 60.667 60.667 61.235 -0.568 RESID 119 (T): CB 69.513 69.513 69.182 0.331 RESID 119 (T): H 7.840 7.840 7.848 -0.008 RESID 120 (H): N 123.828 123.828 121.553 2.275 RESID 120 (H): CA 56.865 56.865 56.956 -0.091 RESID 120 (H): CB 28.064 28.064 31.045 -2.981 RESID 120 (H): H 7.160 7.160 7.752 -0.592 RESID 121 (N): N 119.862 119.862 120.563 -0.701 RESID 121 (N): C 172.676 172.676 173.953 -1.277 RESID 121 (N): CA 48.832 48.832 51.238 -2.406 RESID 121 (N): CB 39.097 39.097 38.428 0.669 RESID 121 (N): H 7.310 7.310 7.746 -0.436 RESID 123 (P): C 177.534 177.534 176.318 1.216 RESID 123 (P): CA 63.741 63.741 63.262 0.479 RESID 123 (P): CB 31.775 31.775 32.225 -0.450 RESID 124 (I): N 122.925 122.925 122.230 0.695 RESID 124 (I): C 176.283 176.283 174.729 1.554 RESID 124 (I): CA 58.730 58.730 58.183 0.547 RESID 124 (I): CB 37.233 37.233 38.386 -1.153 RESID 124 (I): H 8.174 8.174 8.567 -0.393 RESID 125 (P): C 176.868 176.868 177.469 -0.601 RESID 125 (P): CA 62.385 62.385 61.962 0.423 RESID 125 (P): CB 27.782 27.782 29.825 -2.043 RESID 126 (V): N 116.272 116.272 118.799 -2.527 RESID 126 (V): C 176.584 176.584 177.198 -0.614 RESID 126 (V): CA 65.369 65.369 65.885 -0.516 RESID 126 (V): CB 29.835 29.835 30.776 -0.941 RESID 126 (V): H 8.968 8.968 8.084 0.884 RESID 127 (G): N 106.453 106.453 108.174 -1.721 RESID 127 (G): C 174.703 174.703 175.672 -0.969 RESID 127 (G): CA 46.759 46.759 47.300 -0.541 RESID 127 (G): H 7.649 7.649 8.523 -0.874 RESID 128 (E): N 121.659 121.659 121.887 -0.228 RESID 128 (E): C 179.564 179.564 178.792 0.772 RESID 128 (E): CA 57.803 57.803 59.185 -1.383 RESID 128 (E): CB 28.427 28.427 29.408 -0.981 RESID 128 (E): H 7.491 7.491 7.468 0.023 RESID 129 (I): N 121.519 121.519 119.938 1.581 RESID 129 (I): C 176.160 176.160 177.524 -1.364 RESID 129 (I): CA 64.796 64.796 63.291 1.505 RESID 129 (I): CB 37.048 37.048 36.448 0.600 RESID 129 (I): H 7.994 7.994 8.049 -0.055 RESID 130 (Y): N 117.160 117.160 120.085 -2.925 RESID 130 (Y): C 178.253 178.253 177.349 0.904 RESID 130 (Y): CA 55.169 55.169 60.276 -5.107 RESID 130 (Y): CB 35.832 35.832 37.782 -1.950 RESID 130 (Y): H 7.161 7.161 7.698 -0.537 RESID 131 (K): N 116.788 116.788 119.317 -2.529 RESID 131 (K): C 177.725 177.725 178.826 -1.101 RESID 131 (K): CA 59.987 59.987 59.832 0.155 RESID 131 (K): CB 31.065 31.065 32.148 -1.083 RESID 131 (K): H 7.892 7.892 7.835 0.057 RESID 132 (R): N 118.026 118.026 118.919 -0.893 RESID 132 (R): C 179.174 179.174 179.043 0.131 RESID 132 (R): CA 59.443 59.443 59.468 -0.025 RESID 132 (R): CB 28.352 28.352 29.932 -1.580 RESID 132 (R): H 7.443 7.443 7.847 -0.404 RESID 133 (W): N 122.221 122.221 119.255 2.966 RESID 133 (W): C 178.412 178.412 178.822 -0.410 RESID 133 (W): CA 57.964 57.964 58.860 -0.896 RESID 133 (W): CB 28.473 28.473 28.400 0.073 RESID 133 (W): H 7.838 7.838 7.559 0.279 RESID 134 (I): N 119.651 119.651 120.010 -0.359 RESID 134 (I): C 178.206 178.206 178.286 -0.080 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.482 -0.583 RESID 134 (I): H 8.356 8.356 7.920 0.436 RESID 135 (I): N 121.563 121.563 120.235 1.328 RESID 135 (I): C 178.458 178.458 178.075 0.383 RESID 135 (I): CA 65.746 65.746 65.549 0.197 RESID 135 (I): CB 36.587 36.587 37.665 -1.078 RESID 135 (I): H 8.721 8.721 8.112 0.609 RESID 136 (L): N 122.910 122.910 120.277 2.633 RESID 136 (L): C 180.667 180.667 179.270 1.397 RESID 136 (L): CA 58.362 58.362 58.784 -0.422 RESID 136 (L): CB 40.278 40.278 41.143 -0.865 RESID 136 (L): H 8.195 8.195 8.269 -0.074 RESID 137 (G): N 108.300 108.300 107.318 0.982 RESID 137 (G): C 175.559 175.559 176.284 -0.725 RESID 137 (G): CA 47.114 47.114 47.101 0.013 RESID 137 (G): H 8.104 8.104 8.089 0.015 RESID 138 (L): N 123.101 123.101 123.384 -0.283 RESID 138 (L): C 178.850 178.850 178.466 0.384 RESID 138 (L): CA 57.568 57.568 57.036 0.532 RESID 138 (L): CB 40.986 40.986 40.960 0.026 RESID 138 (L): H 9.333 9.333 8.289 1.044 RESID 139 (N): N 117.852 117.852 117.998 -0.146 RESID 139 (N): C 177.742 177.742 177.642 0.100 RESID 139 (N): CA 56.533 56.533 56.462 0.071 RESID 139 (N): CB 38.540 38.540 38.197 0.343 RESID 139 (N): H 8.600 8.600 8.338 0.262 RESID 140 (K): N 119.693 119.693 120.563 -0.870 RESID 140 (K): C 178.941 178.941 179.109 -0.168 RESID 140 (K): CA 59.532 59.532 59.401 0.131 RESID 140 (K): CB 31.590 31.590 32.377 -0.787 RESID 140 (K): H 7.498 7.498 7.549 -0.051 RESID 141 (I): N 120.496 120.496 119.695 0.801 RESID 141 (I): C 178.242 178.242 177.829 0.413 RESID 141 (I): CA 64.715 64.715 65.282 -0.568 RESID 141 (I): CB 37.361 37.361 38.075 -0.714 RESID 141 (I): H 7.830 7.830 7.891 -0.061 RESID 142 (V): N 118.907 118.907 119.171 -0.264 RESID 142 (V): C 178.837 178.837 177.661 1.176 RESID 142 (V): CA 65.073 65.073 65.846 -0.773 RESID 142 (V): CB 30.815 30.815 31.251 -0.436 RESID 142 (V): H 8.405 8.405 8.365 0.040 RESID 143 (R): N 118.053 118.053 119.534 -1.481 RESID 143 (R): C 177.905 177.905 177.520 0.385 RESID 143 (R): CA 57.985 57.985 58.188 -0.202 RESID 143 (R): CB 29.022 29.022 29.687 -0.665 RESID 143 (R): H 7.497 7.497 8.062 -0.565 RESID 144 (M): N 117.938 117.938 117.026 0.912 RESID 144 (M): C 177.038 177.038 178.153 -1.115 RESID 144 (M): CA 57.002 57.002 56.803 0.199 RESID 144 (M): CB 31.937 31.937 32.609 -0.672 RESID 144 (M): H 7.794 7.794 7.697 0.097 RESID 145 (Y): N 117.996 117.996 119.691 -1.695 RESID 145 (Y): C 175.823 175.823 175.756 0.067 RESID 145 (Y): CA 58.392 58.392 59.167 -0.775 RESID 145 (Y): CB 38.055 38.055 38.949 -0.894 RESID 145 (Y): H 7.957 7.957 8.009 -0.052 RESID 146 (S): N 117.703 117.703 112.244 5.459 RESID 146 (S): CA 55.843 55.843 55.184 0.658 RESID 146 (S): CB 62.819 62.819 63.731 -0.912 RESID 146 (S): H 7.816 7.816 7.449 0.367 RESID 147 (P): C 177.307 177.307 176.191 1.116 RESID 147 (P): CA 62.982 62.982 62.921 0.061 RESID 147 (P): CB 31.105 31.105 32.676 -1.571 RESID 148 (T): N 114.189 114.189 114.758 -0.569 RESID 148 (T): C 174.384 174.384 174.534 -0.150 RESID 148 (T): CA 61.754 61.754 62.915 -1.161 RESID 148 (T): CB 69.126 69.126 68.991 0.135 RESID 148 (T): H 8.243 8.243 8.663 -0.420 RESID 149 (S): N 118.039 118.039 114.589 3.450 RESID 149 (S): C 176.049 176.049 173.951 2.098 RESID 149 (S): CA 57.084 57.084 57.572 -0.488 RESID 149 (S): CB 63.773 63.773 66.385 -2.612 RESID 149 (S): H 8.209 8.209 8.198 0.011 RESID 150 (I): N 123.218 123.218 117.349 5.869 RESID 150 (I): C 175.838 175.838 176.318 -0.480 RESID 150 (I): CA 61.409 61.409 63.896 -2.487 RESID 150 (I): CB 37.304 37.304 36.815 0.489 RESID 150 (I): H 8.462 8.462 8.587 -0.125 RESID 151 (L): N 120.025 120.025 120.082 -0.057 RESID 151 (L): C 177.716 177.716 177.307 0.409 RESID 151 (L): CA 56.064 56.064 57.273 -1.209 RESID 151 (L): CB 40.557 40.557 41.790 -1.233 RESID 151 (L): H 7.571 7.571 8.199 -0.628 RESID 152 (D): N 116.908 116.908 115.957 0.951 RESID 152 (D): C 175.895 175.895 175.612 0.283 RESID 152 (D): CA 53.746 53.746 53.525 0.221 RESID 152 (D): CB 41.286 41.286 40.832 0.454 RESID 152 (D): H 7.630 7.630 8.182 -0.552 RESID 153 (I): N 122.319 122.319 122.760 -0.441 RESID 153 (I): C 173.853 173.853 174.812 -0.959 RESID 153 (I): CA 59.638 59.638 61.120 -1.482 RESID 153 (I): CB 34.747 34.747 36.383 -1.636 RESID 153 (I): H 7.403 7.403 7.359 0.044 RESID 154 (R): N 124.387 124.387 126.276 -1.889 RESID 154 (R): C 175.827 175.827 175.157 0.670 RESID 154 (R): CA 53.765 53.765 53.714 0.051 RESID 154 (R): CB 31.680 31.680 32.480 -0.800 RESID 154 (R): H 8.139 8.139 7.843 0.296 RESID 155 (Q): N 127.249 127.249 125.311 1.938 RESID 155 (Q): C 177.138 177.138 176.296 0.842 RESID 155 (Q): CA 55.402 55.402 56.163 -0.761 RESID 155 (Q): CB 26.369 26.369 29.026 -2.658 RESID 155 (Q): H 7.672 7.672 7.668 0.004 RESID 156 (G): N 116.938 116.938 113.580 3.358 RESID 156 (G): C 173.487 173.487 174.872 -1.385 RESID 156 (G): CA 44.636 44.636 43.378 1.258 RESID 156 (G): H 9.758 9.758 8.959 0.799 RESID 157 (P): C 177.032 177.032 177.485 -0.453 RESID 157 (P): CA 65.230 65.230 64.684 0.546 RESID 157 (P): CB 29.734 29.734 32.160 -2.426 RESID 158 (K): N 115.461 115.461 117.014 -1.553 RESID 158 (K): C 175.647 175.647 175.817 -0.170 RESID 158 (K): CA 53.583 53.583 55.267 -1.684 RESID 158 (K): CB 31.253 31.253 33.151 -1.898 RESID 158 (K): H 8.450 8.450 8.001 0.449 RESID 159 (E): N 126.095 126.095 121.493 4.602 RESID 159 (E): C 174.613 174.613 174.872 -0.259 RESID 159 (E): CA 53.043 53.043 53.670 -0.628 RESID 159 (E): CB 30.960 30.960 30.336 0.624 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 176.969 0.596 RESID 160 (P): CA 62.981 62.981 63.209 -0.228 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.502 3.785 RESID 161 (F): C 176.802 176.802 177.109 -0.307 RESID 161 (F): CA 62.535 62.535 61.783 0.752 RESID 161 (F): CB 38.448 38.448 39.800 -1.352 RESID 161 (F): H 9.394 9.394 9.108 0.286 RESID 162 (R): N 116.012 116.012 117.191 -1.179 RESID 162 (R): C 177.306 177.306 177.308 -0.002 RESID 162 (R): CA 59.309 59.309 59.040 0.269 RESID 162 (R): CB 28.973 28.973 29.011 -0.038 RESID 162 (R): H 8.971 8.971 8.312 0.659 RESID 163 (D): N 119.311 119.311 120.606 -1.295 RESID 163 (D): C 178.200 178.200 177.601 0.599 RESID 163 (D): CA 56.674 56.674 56.664 0.010 RESID 163 (D): CB 39.404 39.404 40.891 -1.487 RESID 163 (D): H 6.904 6.904 7.746 -0.842 RESID 164 (Y): N 124.751 124.751 121.830 2.921 RESID 164 (Y): C 175.827 175.827 177.627 -1.800 RESID 164 (Y): CA 59.022 59.022 60.891 -1.869 RESID 164 (Y): CB 37.334 37.334 38.214 -0.880 RESID 164 (Y): H 7.530 7.530 7.607 -0.077 RESID 165 (V): N 120.451 120.451 118.963 1.488 RESID 165 (V): C 177.809 177.809 177.874 -0.065 RESID 165 (V): CA 65.890 65.890 66.819 -0.929 RESID 165 (V): CB 30.516 30.516 31.059 -0.543 RESID 165 (V): H 8.199 8.199 8.015 0.184 RESID 166 (D): N 117.911 117.911 119.652 -1.741 RESID 166 (D): C 178.810 178.810 178.738 0.072 RESID 166 (D): CA 57.211 57.211 57.374 -0.164 RESID 166 (D): CB 40.419 40.419 40.103 0.316 RESID 166 (D): H 7.436 7.436 7.789 -0.353 RESID 167 (R): N 119.417 119.417 120.336 -0.919 RESID 167 (R): C 178.956 178.956 178.253 0.703 RESID 167 (R): CA 59.500 59.500 58.576 0.924 RESID 167 (R): CB 29.748 29.748 29.678 0.070 RESID 167 (R): H 7.846 7.846 7.979 -0.133 RESID 168 (F): N 124.802 124.802 120.571 4.231 RESID 168 (F): C 177.173 177.173 177.054 0.119 RESID 168 (F): CA 61.738 61.738 62.198 -0.460 RESID 168 (F): CB 38.397 38.397 38.790 -0.393 RESID 168 (F): H 8.937 8.937 8.511 0.426 RESID 169 (Y): N 116.773 116.773 120.132 -3.359 RESID 169 (Y): C 178.933 178.933 177.455 1.478 RESID 169 (Y): CA 62.795 62.795 62.053 0.742 RESID 169 (Y): CB 36.463 36.463 38.486 -2.023 RESID 169 (Y): H 8.588 8.588 8.810 -0.222 RESID 170 (K): N 121.137 121.137 119.541 1.596 RESID 170 (K): C 179.460 179.460 179.013 0.447 RESID 170 (K): CA 59.469 59.469 59.958 -0.489 RESID 170 (K): CB 31.416 31.416 32.309 -0.893 RESID 170 (K): H 8.188 8.188 8.389 -0.201 RESID 171 (T): N 117.164 117.164 116.827 0.337 RESID 171 (T): C 175.757 175.757 176.365 -0.608 RESID 171 (T): CA 65.985 65.985 65.988 -0.003 RESID 171 (T): CB 67.866 67.866 68.819 -0.952 RESID 171 (T): H 7.593 7.593 7.862 -0.269 RESID 172 (L): N 122.652 122.652 121.763 0.889 RESID 172 (L): C 178.272 178.272 177.952 0.320 RESID 172 (L): CA 57.093 57.093 57.754 -0.661 RESID 172 (L): CB 41.061 41.061 41.579 -0.518 RESID 172 (L): H 7.822 7.822 7.963 -0.141 RESID 173 (R): N 116.836 116.836 119.103 -2.267 RESID 173 (R): C 177.861 177.861 177.873 -0.012 RESID 173 (R): CA 57.454 57.454 57.985 -0.531 RESID 173 (R): CB 28.836 28.836 29.505 -0.669 RESID 173 (R): H 7.868 7.868 7.902 -0.034 RESID 174 (A): N 122.072 122.072 120.322 1.750 RESID 174 (A): C 178.754 178.754 177.269 1.485 RESID 174 (A): CA 53.140 53.140 52.213 0.927 RESID 174 (A): CB 17.696 17.696 18.913 -1.217 RESID 174 (A): H 7.502 7.502 7.359 0.143 RESID 175 (E): N 118.608 118.608 119.591 -0.983 RESID 175 (E): CA 56.862 56.862 55.512 1.350 RESID 175 (E): CB 29.061 29.061 30.529 -1.468 RESID 175 (E): H 7.891 7.891 7.346 0.545 RESID 176 (Q): C 176.010 176.010 174.582 1.428 RESID 176 (Q): CA 55.871 55.871 55.129 0.742 RESID 176 (Q): CB 27.612 27.612 27.167 0.445 RESID 177 (A): N 123.211 123.211 126.079 -2.868 RESID 177 (A): C 177.935 177.935 176.042 1.893 RESID 177 (A): CA 52.492 52.492 51.062 1.430 RESID 177 (A): CB 18.267 18.267 20.954 -2.687 RESID 177 (A): H 7.910 7.910 7.895 0.015 RESID 178 (S): N 114.405 114.405 114.737 -0.332 RESID 178 (S): C 174.829 174.829 176.213 -1.384 RESID 178 (S): CA 57.818 57.818 57.564 0.254 RESID 178 (S): CB 63.324 63.324 64.116 -0.792 RESID 178 (S): H 8.050 8.050 8.165 -0.115 RESID 179 (Q): N 121.601 121.601 122.984 -1.383 RESID 179 (Q): CA 56.477 56.477 58.650 -2.173 RESID 179 (Q): CB 28.612 28.612 28.535 0.077 RESID 179 (Q): H 8.387 8.387 8.843 -0.456 RESID 182 (K): C 177.038 177.038 178.876 -1.838 RESID 183 (N): N 119.440 119.440 119.032 0.408 RESID 183 (N): C 175.535 175.535 177.406 -1.871 RESID 183 (N): CA 53.510 53.510 56.707 -3.197 RESID 183 (N): CB 38.063 38.063 38.244 -0.181 RESID 183 (N): H 8.361 8.361 8.373 -0.012 RESID 184 (A): N 123.874 123.874 122.603 1.271 RESID 184 (A): C 178.395 178.395 179.258 -0.863 RESID 184 (A): CA 53.252 53.252 54.821 -1.569 RESID 184 (A): CB 18.013 18.013 18.352 -0.339 RESID 184 (A): H 8.113 8.113 7.689 0.424 RESID 185 (A): N 122.374 122.374 121.333 1.041 RESID 185 (A): C 179.011 179.011 179.416 -0.405 RESID 185 (A): CA 52.991 52.991 55.404 -2.413 RESID 185 (A): CB 17.509 17.509 18.424 -0.915 RESID 185 (A): H 8.228 8.228 7.920 0.308 RESID 186 (T): N 114.868 114.868 113.429 1.439 RESID 186 (T): C 175.524 175.524 176.352 -0.828 RESID 186 (T): CA 64.805 64.805 67.060 -2.255 RESID 186 (T): CB 68.599 68.599 69.031 -0.432 RESID 186 (T): H 8.065 8.065 8.011 0.054 RESID 187 (E): N 120.429 120.429 118.192 2.237 RESID 187 (E): C 177.966 177.966 177.563 0.403 RESID 187 (E): CA 59.121 59.121 58.704 0.417 RESID 187 (E): CB 28.388 28.388 29.904 -1.516 RESID 187 (E): H 8.501 8.501 8.243 0.258 RESID 188 (T): N 113.138 113.138 113.057 0.081 RESID 188 (T): C 176.432 176.432 175.632 0.800 RESID 188 (T): CA 64.518 64.518 63.424 1.094 RESID 188 (T): CB 68.412 68.412 70.361 -1.949 RESID 188 (T): H 7.655 7.655 8.073 -0.418 RESID 189 (L): N 123.675 123.675 124.658 -0.983 RESID 189 (L): C 177.464 177.464 179.053 -1.589 RESID 189 (L): CA 57.020 57.020 58.148 -1.128 RESID 189 (L): CB 41.061 41.061 41.189 -0.128 RESID 189 (L): H 7.774 7.774 8.006 -0.232 RESID 190 (L): N 119.986 119.986 120.827 -0.841 RESID 190 (L): C 180.380 180.380 178.000 2.380 RESID 190 (L): CA 57.020 57.020 57.755 -0.736 RESID 190 (L): CB 40.622 40.622 41.188 -0.566 RESID 190 (L): H 7.555 7.555 7.709 -0.154 RESID 191 (V): N 117.204 117.204 115.529 1.675 RESID 191 (V): C 177.419 177.419 178.702 -1.283 RESID 191 (V): CA 65.633 65.633 65.951 -0.318 RESID 191 (V): CB 30.956 30.956 31.728 -0.772 RESID 191 (V): H 7.362 7.362 7.438 -0.076 RESID 192 (Q): N 117.410 117.410 119.647 -2.237 RESID 192 (Q): C 177.688 177.688 177.128 0.560 RESID 192 (Q): CA 58.390 58.390 59.035 -0.645 RESID 192 (Q): CB 27.993 27.993 28.930 -0.938 RESID 192 (Q): H 7.833 7.833 8.428 -0.595 RESID 193 (N): N 115.828 115.828 115.122 0.706 RESID 193 (N): C 174.885 174.885 173.947 0.938 RESID 193 (N): CA 52.412 52.412 52.953 -0.541 RESID 193 (N): CB 37.762 37.762 39.305 -1.543 RESID 193 (N): H 7.754 7.754 8.358 -0.604 RESID 194 (A): N 124.973 124.973 122.714 2.259 RESID 194 (A): C 175.707 175.707 176.116 -0.409 RESID 194 (A): CA 51.299 51.299 51.977 -0.678 RESID 194 (A): CB 17.899 17.899 19.638 -1.739 RESID 194 (A): H 7.223 7.223 7.517 -0.294 RESID 195 (N): N 119.681 119.681 117.761 1.920 RESID 195 (N): C 172.979 172.979 175.288 -2.309 RESID 195 (N): CA 50.977 50.977 51.730 -0.753 RESID 195 (N): CB 34.826 34.826 37.257 -2.431 RESID 195 (N): H 8.998 8.998 8.249 0.749 RESID 196 (P): C 178.957 178.957 178.118 0.839 RESID 196 (P): CA 66.313 66.313 66.250 0.063 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.972 115.972 116.894 -0.922 RESID 197 (D): C 179.114 179.114 178.619 0.495 RESID 197 (D): CA 56.882 56.882 56.569 0.313 RESID 197 (D): CB 40.323 40.323 40.352 -0.029 RESID 197 (D): H 7.626 7.626 8.616 -0.990 RESID 198 (C): N 116.920 116.920 119.866 -2.946 RESID 198 (C): C 176.548 176.548 176.077 0.471 RESID 198 (C): CA 63.112 63.112 61.735 1.377 RESID 198 (C): CB 27.065 27.065 28.293 -1.228 RESID 198 (C): H 8.484 8.484 9.121 -0.637 RESID 199 (K): N 122.047 122.047 120.822 1.225 RESID 199 (K): C 178.115 178.115 178.448 -0.333 RESID 199 (K): CA 60.964 60.964 60.061 0.903 RESID 199 (K): CB 31.374 31.374 32.311 -0.937 RESID 199 (K): H 9.403 9.403 8.541 0.862 RESID 200 (T): N 113.368 113.368 112.702 0.666 RESID 200 (T): C 176.421 176.421 176.548 -0.127 RESID 200 (T): CA 66.219 66.219 65.769 0.450 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.389 -1.217 RESID 202 (L): C 180.658 180.658 178.954 1.704 RESID 202 (L): CA 57.088 57.088 57.711 -0.622 RESID 202 (L): CB 40.987 40.987 41.438 -0.451 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.582 0.782 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.545 -1.841 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.308 -0.799 RESID 204 (A): C 178.811 178.811 177.568 1.243 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.397 -0.321 RESID 205 (L): N 118.566 118.566 120.927 -2.361 RESID 205 (L): C 178.468 178.468 177.597 0.871 RESID 205 (L): CA 55.890 55.890 54.790 1.100 RESID 205 (L): CB 41.396 41.396 43.096 -1.700 RESID 205 (L): H 7.325 7.325 7.196 0.129 RESID 206 (G): N 104.977 104.977 107.971 -2.994 RESID 206 (G): C 171.732 171.732 174.772 -3.040 RESID 206 (G): CA 43.912 43.912 44.474 -0.562 RESID 206 (G): H 7.392 7.392 8.371 -0.979 RESID 207 (P): C 178.103 178.103 177.606 0.497 RESID 207 (P): CA 63.017 63.017 63.922 -0.905 RESID 207 (P): CB 30.945 30.945 32.105 -1.160 RESID 208 (G): N 109.990 109.990 106.996 2.994 RESID 208 (G): C 174.548 174.548 173.574 0.974 RESID 208 (G): CA 44.911 44.911 44.446 0.465 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 125.609 -1.938 RESID 209 (A): C 177.737 177.737 177.502 0.235 RESID 209 (A): CA 52.003 52.003 52.329 -0.326 RESID 209 (A): CB 18.649 18.649 19.500 -0.851 RESID 209 (A): H 7.060 7.060 7.806 -0.746 RESID 210 (T): N 113.573 113.573 114.114 -0.541 RESID 210 (T): C 175.876 175.876 175.939 -0.063 RESID 210 (T): CA 59.969 59.969 60.930 -0.961 RESID 210 (T): CB 70.921 70.921 70.665 0.256 RESID 210 (T): H 8.509 8.509 7.808 0.701 RESID 211 (L): N 122.818 122.818 124.749 -1.931 RESID 211 (L): C 179.156 179.156 178.593 0.563 RESID 211 (L): CA 57.717 57.717 58.463 -0.746 RESID 211 (L): CB 40.094 40.094 41.736 -1.643 RESID 211 (L): H 8.808 8.808 8.721 0.087 RESID 212 (E): N 117.954 117.954 118.796 -0.842 RESID 212 (E): C 179.562 179.562 178.731 0.831 RESID 212 (E): CA 59.912 59.912 59.849 0.063 RESID 212 (E): CB 28.175 28.175 29.325 -1.149 RESID 212 (E): H 8.486 8.486 8.827 -0.341 RESID 213 (E): N 120.923 120.923 119.259 1.664 RESID 213 (E): C 180.145 180.145 179.135 1.010 RESID 213 (E): CA 59.008 59.008 59.291 -0.283 RESID 213 (E): CB 28.702 28.702 29.618 -0.916 RESID 213 (E): H 7.686 7.686 7.604 0.082 RESID 214 (M): N 120.367 120.367 119.094 1.273 RESID 214 (M): C 177.479 177.479 178.400 -0.921 RESID 214 (M): CA 59.799 59.799 59.765 0.034 RESID 214 (M): CB 32.189 32.189 32.672 -0.483 RESID 214 (M): H 8.438 8.438 8.438 -0.000 RESID 215 (M): N 117.265 117.265 119.242 -1.977 RESID 215 (M): C 179.727 179.727 178.148 1.579 RESID 215 (M): CA 58.940 58.940 58.665 0.275 RESID 215 (M): CB 31.807 31.807 32.037 -0.230 RESID 215 (M): H 8.680 8.680 8.427 0.253 RESID 216 (T): N 117.065 117.065 115.468 1.597 RESID 216 (T): C 176.723 176.723 177.189 -0.466 RESID 216 (T): CA 66.075 66.075 66.449 -0.374 RESID 216 (T): CB 68.120 68.120 68.407 -0.287 RESID 216 (T): H 8.238 8.238 7.971 0.267 RESID 217 (A): N 123.284 123.284 124.543 -1.259 RESID 217 (A): C 179.598 179.598 178.500 1.098 RESID 217 (A): CA 54.428 54.428 54.512 -0.084 RESID 217 (A): CB 18.026 18.026 18.485 -0.459 RESID 217 (A): H 7.900 7.900 8.123 -0.223 RESID 218 (C): N 111.318 111.318 116.283 -4.965 RESID 218 (C): C 175.569 175.569 173.921 1.648 RESID 218 (C): CA 59.945 59.945 58.419 1.526 RESID 218 (C): CB 27.627 27.627 28.246 -0.619 RESID 218 (C): H 7.318 7.318 7.681 -0.363 RESID 219 (Q): N 122.549 122.549 121.405 1.144 RESID 219 (Q): C 176.515 176.515 176.304 0.211 RESID 219 (Q): CA 57.863 57.863 57.270 0.593 RESID 219 (Q): CB 27.685 27.685 28.929 -1.244 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.855 -3.740 RESID 220 (G): C 174.546 174.546 174.026 0.520 RESID 220 (G): CA 44.931 44.931 45.431 -0.499 RESID 220 (G): H 8.555 8.555 8.690 -0.135 N HA C CA CB H RESID 3 (V): -0.240 ----- -0.370 -1.794 -2.245 -0.188 RESID 4 (Q): 1.000 ----- 1.416 0.384 -0.305 -0.160 RESID 5 (N): 3.643 ----- 0.032 -2.684 -0.968 -0.035 RESID 6 (L): -3.532 ----- 1.354 -0.231 -1.536 -0.449 RESID 7 (Q): -1.606 ----- -0.094 0.358 -0.304 -0.441 RESID 8 (G): 0.786 ----- 0.019 -0.026 ----- 0.478 RESID 9 (Q): 0.985 ----- -0.470 -1.146 -0.526 -0.261 RESID 10 (M): -1.432 ----- -0.604 -0.359 -0.852 -0.187 RESID 11 (V): 3.485 ----- -0.015 0.983 -0.147 0.033 RESID 12 (H): 2.791 ----- ----- 2.710 1.391 0.646 RESID 13 (Q): 2.172 ----- -0.931 -0.541 1.196 -0.307 RESID 14 (A): -1.765 ----- 0.510 -0.533 -1.642 -0.261 RESID 15 (I): 0.601 ----- -0.889 -0.086 -1.284 -0.304 RESID 16 (S): -1.056 ----- 0.255 -1.095 0.173 -0.168 RESID 17 (P): ----- ----- 0.603 -0.448 -0.794 ----- RESID 18 (R): -0.443 ----- 0.603 -0.110 -0.090 -0.779 RESID 19 (T): 1.570 ----- -0.664 -1.118 -0.659 0.293 RESID 20 (L): -1.833 ----- 0.244 -0.489 -1.386 -0.553 RESID 21 (N): -1.246 ----- -0.147 -0.357 -0.578 0.172 RESID 22 (A): -0.895 ----- ----- -0.781 -0.730 -0.253 RESID 23 (W): ----- ----- -2.084 -1.835 -0.667 ----- RESID 24 (V): -1.456 ----- 0.782 1.395 -0.615 0.046 RESID 25 (K): -2.656 ----- 0.008 -0.929 -1.567 0.126 RESID 26 (V): ----- ----- -0.574 -1.119 ----- ----- RESID 27 (V): 1.377 ----- 0.928 -0.830 -0.876 -0.172 RESID 28 (E): 1.245 ----- -0.771 -0.383 -0.443 0.608 RESID 29 (E): -2.352 ----- -0.105 0.050 -0.204 -0.033 RESID 30 (K): -4.095 ----- 0.722 1.129 1.236 0.028 RESID 31 (A): 0.322 ----- -2.611 -1.750 -1.814 0.531 RESID 32 (F): -2.932 ----- 0.152 1.689 -1.314 -0.712 RESID 33 (S): -2.378 ----- -1.415 0.311 -1.682 -0.407 RESID 34 (P): ----- ----- 0.526 0.551 -0.860 ----- RESID 35 (E): -1.503 ----- -1.340 -0.398 -0.057 0.656 RESID 36 (V): -2.726 ----- -0.930 -1.481 -1.006 0.208 RESID 37 (I): -0.878 ----- 0.406 0.161 -1.532 -0.101 RESID 38 (P): ----- ----- 1.143 -0.972 -1.949 ----- RESID 39 (M): -0.183 ----- -1.014 0.285 -0.557 -0.513 RESID 40 (F): -0.011 ----- 1.659 -0.161 -1.177 -0.219 RESID 41 (S): -0.724 ----- -0.487 0.682 ----- 0.232 RESID 42 (A): -1.685 ----- 0.236 -0.185 -1.383 0.198 RESID 44 (S): -0.851 ----- 1.336 -0.807 -0.149 -0.256 RESID 45 (E): 3.602 ----- 1.178 -0.118 -1.605 0.031 RESID 46 (G): 4.083 ----- 0.267 0.434 ----- 0.759 RESID 47 (A): -4.313 ----- 1.207 0.710 -0.047 -0.032 RESID 48 (T): -6.358 ----- 0.111 -0.141 0.254 0.662 RESID 49 (P): ----- ----- -1.555 0.511 -1.833 ----- RESID 50 (Q): -0.903 ----- 1.101 0.704 0.049 0.105 RESID 51 (D): 0.284 ----- -0.836 -0.049 0.203 0.287 RESID 52 (L): 0.609 ----- 0.143 -0.404 -2.255 -0.262 RESID 53 (N): 0.741 ----- 0.726 -0.585 -2.190 0.198 RESID 54 (T): 2.104 ----- 0.537 -0.111 -1.028 0.300 RESID 55 (M): 1.065 ----- 0.598 1.871 0.305 0.014 RESID 56 (L): 1.195 ----- -0.622 0.247 -1.211 0.484 RESID 57 (N): -1.299 ----- -0.778 -1.185 -0.867 -0.232 RESID 58 (T): -3.657 ----- -0.810 -2.126 -0.306 -0.291 RESID 59 (V): 4.850 ----- -0.544 2.088 -0.446 -0.292 RESID 60 (G): 2.291 ----- -0.738 -2.385 ----- 0.713 RESID 61 (G): 1.046 ----- -1.404 -0.909 ----- -0.048 RESID 62 (H): -3.753 ----- ----- -0.216 0.458 0.644 RESID 63 (Q): -4.345 ----- 1.665 0.754 -1.165 0.336 RESID 64 (A): -1.455 ----- 1.582 -0.180 -1.130 0.176 RESID 65 (A): 1.581 ----- 0.240 -0.454 -0.980 -0.071 RESID 66 (M): -3.048 ----- 1.370 -2.817 -2.917 -0.184 RESID 67 (Q): 0.986 ----- -0.077 -0.741 -1.788 0.022 RESID 68 (M): 1.480 ----- 0.613 0.889 -0.278 -0.182 RESID 69 (L): 3.218 ----- -0.482 0.493 -0.450 -0.201 RESID 70 (K): -0.902 ----- 0.192 -0.984 -1.515 -0.089 RESID 71 (E): 1.087 ----- 0.130 -0.285 -1.161 0.200 RESID 72 (T): 0.869 ----- -0.379 -0.089 -0.314 0.041 RESID 73 (I): 0.727 ----- -0.665 0.287 -0.865 -0.293 RESID 74 (N): -0.790 ----- 1.019 -0.788 -1.293 -0.341 RESID 75 (E): 1.947 ----- 0.629 -0.331 -0.936 0.045 RESID 76 (E): 1.556 ----- 0.878 -0.731 -2.336 -0.036 RESID 77 (A): 3.027 ----- -0.685 -0.425 -1.337 0.310 RESID 78 (A): -0.875 ----- 2.110 -0.868 -1.440 -0.255 RESID 79 (E): 1.760 ----- 0.134 -0.736 -1.705 0.104 RESID 80 (W): -0.373 ----- 1.502 0.790 -0.788 -0.277 RESID 81 (D): 1.113 ----- 0.142 0.242 -1.477 0.042 RESID 82 (R): 2.502 ----- -0.307 0.168 -0.668 0.368 RESID 83 (L): -0.249 ----- -0.500 -1.734 -0.928 -0.220 RESID 84 (H): 1.828 ----- ----- -0.022 -2.224 -0.259 RESID 85 (P): ----- ----- 0.467 0.195 -1.323 ----- RESID 86 (V): -2.224 ----- 0.767 -1.504 -0.333 -0.157 RESID 87 (H): -0.383 ----- ----- 0.308 -1.462 0.222 RESID 88 (A): -0.738 ----- -0.399 -0.711 -1.091 -0.086 RESID 89 (G): -0.042 ----- -1.696 -0.086 ----- -0.324 RESID 90 (P): ----- ----- 0.584 0.062 -1.192 ----- RESID 91 (I): 0.086 ----- -0.330 -0.036 -0.186 0.040 RESID 92 (A): 0.186 ----- -1.901 -0.859 -1.452 -0.102 RESID 93 (P): ----- ----- 0.995 -0.899 -1.248 ----- RESID 94 (G): 8.589 ----- 0.346 -0.053 ----- 0.463 RESID 95 (Q): 1.548 ----- 0.040 0.014 -2.248 -0.110 RESID 96 (M): 1.091 ----- 0.650 0.325 -1.475 0.032 RESID 97 (R): -2.182 ----- -0.672 -1.562 -1.691 0.187 RESID 98 (E): -0.599 ----- -1.090 -1.428 -0.969 -0.204 RESID 99 (P): ----- ----- 1.214 0.256 ----- ----- RESID 100 (R): 0.753 ----- 0.256 -2.111 -3.010 1.096 RESID 101 (G): 8.438 ----- 0.028 0.497 ----- 2.295 RESID 102 (S): -0.502 ----- 1.023 -0.837 -0.933 0.774 RESID 103 (D): -0.420 ----- 1.680 -0.669 0.236 -0.034 RESID 104 (I): 7.081 ----- -3.795 1.301 -1.702 -0.077 RESID 105 (A): -5.692 ----- -0.323 -1.530 -1.544 -0.643 RESID 106 (G): -4.212 ----- -1.654 -0.908 ----- -0.446 RESID 107 (T): -1.867 ----- 1.190 -1.679 -0.722 0.325 RESID 108 (T): -5.282 ----- -0.832 -0.992 -1.008 -0.550 RESID 109 (S): -4.655 ----- 0.604 -3.056 0.756 -0.729 RESID 110 (T): -1.726 ----- 0.342 -1.506 0.526 0.195 RESID 111 (L): -0.043 ----- -0.003 -1.202 -1.201 0.227 RESID 112 (Q): -0.577 ----- 0.915 -0.125 -0.936 -0.634 RESID 113 (E): 1.444 ----- -1.278 -0.962 -0.773 -0.063 RESID 114 (Q): -1.195 ----- -0.402 0.122 -2.013 -0.234 RESID 115 (I): -1.589 ----- 1.388 0.192 -0.459 -0.086 RESID 116 (G): 3.067 ----- 0.454 -0.055 ----- -0.037 RESID 117 (W): 0.800 ----- 0.744 2.835 -2.644 0.366 RESID 118 (M): -1.353 ----- -0.120 1.513 1.481 0.150 RESID 119 (T): -8.002 ----- -0.918 -0.568 0.331 -0.008 RESID 120 (H): 2.275 ----- ----- -0.091 -2.981 -0.592 RESID 121 (N): -0.701 ----- -1.277 -2.406 0.669 -0.436 RESID 123 (P): ----- ----- 1.216 0.479 -0.450 ----- RESID 124 (I): 0.695 ----- 1.554 0.547 -1.153 -0.393 RESID 125 (P): ----- ----- -0.601 0.423 -2.043 ----- RESID 126 (V): -2.527 ----- -0.614 -0.516 -0.941 0.884 RESID 127 (G): -1.721 ----- -0.969 -0.541 ----- -0.874 RESID 128 (E): -0.228 ----- 0.772 -1.383 -0.981 0.023 RESID 129 (I): 1.581 ----- -1.364 1.505 0.600 -0.055 RESID 130 (Y): -2.925 ----- 0.904 -5.107 -1.950 -0.537 RESID 131 (K): -2.529 ----- -1.101 0.155 -1.083 0.057 RESID 132 (R): -0.893 ----- 0.131 -0.025 -1.580 -0.404 RESID 133 (W): 2.966 ----- -0.410 -0.896 0.073 0.279 RESID 134 (I): -0.359 ----- -0.080 -0.835 -0.583 0.436 RESID 135 (I): 1.328 ----- 0.383 0.197 -1.078 0.609 RESID 136 (L): 2.633 ----- 1.397 -0.422 -0.865 -0.074 RESID 137 (G): 0.982 ----- -0.725 0.013 ----- 0.015 RESID 138 (L): -0.283 ----- 0.384 0.532 0.026 1.044 RESID 139 (N): -0.146 ----- 0.100 0.071 0.343 0.262 RESID 140 (K): -0.870 ----- -0.168 0.131 -0.787 -0.051 RESID 141 (I): 0.801 ----- 0.413 -0.568 -0.714 -0.061 RESID 142 (V): -0.264 ----- 1.176 -0.773 -0.436 0.040 RESID 143 (R): -1.481 ----- 0.385 -0.202 -0.665 -0.565 RESID 144 (M): 0.912 ----- -1.115 0.199 -0.672 0.097 RESID 145 (Y): -1.695 ----- 0.067 -0.775 -0.894 -0.052 RESID 146 (S): 5.459 ----- ----- 0.658 -0.912 0.367 RESID 147 (P): ----- ----- 1.116 0.061 -1.571 ----- RESID 148 (T): -0.569 ----- -0.150 -1.161 0.135 -0.420 RESID 149 (S): 3.450 ----- 2.098 -0.488 -2.612 0.011 RESID 150 (I): 5.869 ----- -0.480 -2.487 0.489 -0.125 RESID 151 (L): -0.057 ----- 0.409 -1.209 -1.233 -0.628 RESID 152 (D): 0.951 ----- 0.283 0.221 0.454 -0.552 RESID 153 (I): -0.441 ----- -0.959 -1.482 -1.636 0.044 RESID 154 (R): -1.889 ----- 0.670 0.051 -0.800 0.296 RESID 155 (Q): 1.938 ----- 0.842 -0.761 -2.658 0.004 RESID 156 (G): 3.358 ----- -1.385 1.258 ----- 0.799 RESID 157 (P): ----- ----- -0.453 0.546 -2.426 ----- RESID 158 (K): -1.553 ----- -0.170 -1.684 -1.898 0.449 RESID 159 (E): 4.602 ----- -0.259 -0.628 0.624 -0.617 RESID 160 (P): ----- ----- 0.596 -0.228 -0.572 ----- RESID 161 (F): 3.785 ----- -0.307 0.752 -1.352 0.286 RESID 162 (R): -1.179 ----- -0.002 0.269 -0.038 0.659 RESID 163 (D): -1.295 ----- 0.599 0.010 -1.487 -0.842 RESID 164 (Y): 2.921 ----- -1.800 -1.869 -0.880 -0.077 RESID 165 (V): 1.488 ----- -0.065 -0.929 -0.543 0.184 RESID 166 (D): -1.741 ----- 0.072 -0.164 0.316 -0.353 RESID 167 (R): -0.919 ----- 0.703 0.924 0.070 -0.133 RESID 168 (F): 4.231 ----- 0.119 -0.460 -0.393 0.426 RESID 169 (Y): -3.359 ----- 1.478 0.742 -2.023 -0.222 RESID 170 (K): 1.596 ----- 0.447 -0.489 -0.893 -0.201 RESID 171 (T): 0.337 ----- -0.608 -0.003 -0.952 -0.269 RESID 172 (L): 0.889 ----- 0.320 -0.661 -0.518 -0.141 RESID 173 (R): -2.267 ----- -0.012 -0.531 -0.669 -0.034 RESID 174 (A): 1.750 ----- 1.485 0.927 -1.217 0.143 RESID 175 (E): -0.983 ----- ----- 1.350 -1.468 0.545 RESID 176 (Q): ----- ----- 1.428 0.742 0.445 ----- RESID 177 (A): -2.868 ----- 1.893 1.430 -2.687 0.015 RESID 178 (S): -0.332 ----- -1.384 0.254 -0.792 -0.115 RESID 179 (Q): -1.383 ----- ----- -2.173 0.077 -0.456 RESID 182 (K): ----- ----- -1.838 ----- ----- ----- RESID 183 (N): 0.408 ----- -1.871 -3.197 -0.181 -0.012 RESID 184 (A): 1.271 ----- -0.863 -1.569 -0.339 0.424 RESID 185 (A): 1.041 ----- -0.405 -2.413 -0.915 0.308 RESID 186 (T): 1.439 ----- -0.828 -2.255 -0.432 0.054 RESID 187 (E): 2.237 ----- 0.403 0.417 -1.516 0.258 RESID 188 (T): 0.081 ----- 0.800 1.094 -1.949 -0.418 RESID 189 (L): -0.983 ----- -1.589 -1.128 -0.128 -0.232 RESID 190 (L): -0.841 ----- 2.380 -0.736 -0.566 -0.154 RESID 191 (V): 1.675 ----- -1.283 -0.318 -0.772 -0.076 RESID 192 (Q): -2.237 ----- 0.560 -0.645 -0.938 -0.595 RESID 193 (N): 0.706 ----- 0.938 -0.541 -1.543 -0.604 RESID 194 (A): 2.259 ----- -0.409 -0.678 -1.739 -0.294 RESID 195 (N): 1.920 ----- -2.309 -0.753 -2.431 0.749 RESID 196 (P): ----- ----- 0.839 0.063 -0.579 ----- RESID 197 (D): -0.922 ----- 0.495 0.313 -0.029 -0.990 RESID 198 (C): -2.946 ----- 0.471 1.377 -1.228 -0.637 RESID 199 (K): 1.225 ----- -0.333 0.903 -0.937 0.862 RESID 200 (T): 0.666 ----- -0.127 0.450 -0.108 -0.188 RESID 201 (I): 0.998 ----- 0.118 -0.004 -0.586 -0.340 RESID 202 (L): -1.217 ----- 1.704 -0.622 -0.451 -0.082 RESID 203 (K): 0.782 ----- 1.247 0.346 -1.841 -0.062 RESID 204 (A): -0.799 ----- 1.243 1.204 -1.834 -0.321 RESID 205 (L): -2.361 ----- 0.871 1.100 -1.700 0.129 RESID 206 (G): -2.994 ----- -3.040 -0.562 ----- -0.979 RESID 207 (P): ----- ----- 0.497 -0.905 -1.160 ----- RESID 208 (G): 2.994 ----- 0.974 0.465 ----- 0.368 RESID 209 (A): -1.938 ----- 0.235 -0.326 -0.851 -0.746 RESID 210 (T): -0.541 ----- -0.063 -0.961 0.256 0.701 RESID 211 (L): -1.931 ----- 0.563 -0.746 -1.643 0.087 RESID 212 (E): -0.842 ----- 0.831 0.063 -1.149 -0.341 RESID 213 (E): 1.664 ----- 1.010 -0.283 -0.916 0.082 RESID 214 (M): 1.273 ----- -0.921 0.034 -0.483 -0.000 RESID 215 (M): -1.977 ----- 1.579 0.275 -0.230 0.253 RESID 216 (T): 1.597 ----- -0.466 -0.374 -0.287 0.267 RESID 217 (A): -1.259 ----- 1.098 -0.084 -0.459 -0.223 RESID 218 (C): -4.965 ----- 1.648 1.526 -0.619 -0.363 RESID 219 (Q): 1.144 ----- 0.211 0.593 -1.244 0.045 RESID 220 (G): -3.740 ----- 0.520 -0.499 ----- -0.135 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 196 Average Difference: -0.007 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 206 Average Difference: -0.076 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 214 Average Difference: 0.297 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.264 ppm Count: 196 Average Difference: 0.908 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.011 +/- 0.427 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.098 4.693 RESID 2 (I): C 175.063 175.063 174.690 0.373 RESID 2 (I): CA 60.065 60.065 59.785 0.280 RESID 2 (I): CB 36.867 36.867 41.210 -4.343 RESID 2 (I): H 8.831 8.831 8.027 0.804 RESID 3 (V): N 123.354 123.354 123.728 -0.374 RESID 3 (V): C 173.617 173.617 173.907 -0.290 RESID 3 (V): CA 58.823 58.823 60.670 -1.847 RESID 3 (V): CB 34.329 34.329 36.500 -2.171 RESID 3 (V): H 8.860 8.860 8.979 -0.119 RESID 4 (Q): N 122.481 122.481 121.763 0.718 RESID 4 (Q): C 176.888 176.888 175.867 1.021 RESID 4 (Q): CA 54.550 54.550 54.396 0.154 RESID 4 (Q): CB 29.830 29.830 30.658 -0.828 RESID 4 (Q): H 8.296 8.296 8.553 -0.257 RESID 5 (N): N 124.947 124.947 123.966 0.981 RESID 5 (N): C 177.119 177.119 177.086 0.033 RESID 5 (N): CA 50.735 50.735 54.174 -3.439 RESID 5 (N): CB 38.044 38.044 38.965 -0.921 RESID 5 (N): H 8.826 8.826 8.895 -0.069 RESID 6 (L): N 119.183 119.183 122.048 -2.865 RESID 6 (L): C 178.117 178.117 176.712 1.405 RESID 6 (L): CA 56.988 56.988 57.252 -0.264 RESID 6 (L): CB 40.486 40.486 41.916 -1.430 RESID 6 (L): H 8.105 8.105 8.572 -0.467 RESID 7 (Q): N 116.388 116.388 117.985 -1.597 RESID 7 (Q): C 176.227 176.227 176.326 -0.099 RESID 7 (Q): CA 55.791 55.791 55.452 0.339 RESID 7 (Q): CB 27.704 27.704 28.034 -0.330 RESID 7 (Q): H 7.501 7.501 7.949 -0.448 RESID 8 (G): N 108.183 108.183 107.445 0.738 RESID 8 (G): C 174.173 174.173 173.952 0.221 RESID 8 (G): CA 45.064 45.064 45.124 -0.060 RESID 8 (G): H 8.026 8.026 7.552 0.474 RESID 9 (Q): N 120.487 120.487 119.451 1.036 RESID 9 (Q): C 175.131 175.131 175.453 -0.322 RESID 9 (Q): CA 53.886 53.886 55.085 -1.199 RESID 9 (Q): CB 28.735 28.735 29.406 -0.671 RESID 9 (Q): H 7.851 7.851 8.034 -0.183 RESID 10 (M): N 121.210 121.210 122.732 -1.522 RESID 10 (M): C 175.932 175.932 175.985 -0.053 RESID 10 (M): CA 53.785 53.785 54.415 -0.630 RESID 10 (M): CB 30.347 30.347 31.038 -0.691 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 124.005 -3.589 RESID 11 (V): C 174.205 174.205 174.180 0.025 RESID 11 (V): CA 59.235 59.235 58.977 0.258 RESID 11 (V): CB 34.596 34.596 36.264 -1.668 RESID 11 (V): H 9.040 9.040 8.987 0.053 RESID 12 (H): N 121.909 121.909 123.427 -1.518 RESID 12 (H): CA 56.870 56.870 55.526 1.345 RESID 12 (H): CB 31.668 31.668 30.771 0.897 RESID 12 (H): H 8.642 8.642 8.464 0.178 RESID 13 (Q): N 126.082 126.082 127.009 -0.927 RESID 13 (Q): C 173.720 173.720 173.528 0.192 RESID 13 (Q): CA 53.626 53.626 53.857 -0.231 RESID 13 (Q): CB 31.475 31.475 30.821 0.654 RESID 13 (Q): H 7.896 7.896 7.834 0.062 RESID 14 (A): N 125.781 125.781 128.193 -2.412 RESID 14 (A): C 178.131 178.131 177.932 0.199 RESID 14 (A): CA 51.739 51.739 52.350 -0.611 RESID 14 (A): CB 18.009 18.009 19.511 -1.502 RESID 14 (A): H 8.247 8.247 8.135 0.112 RESID 15 (I): N 121.877 121.877 122.245 -0.368 RESID 15 (I): C 174.650 174.650 176.523 -1.873 RESID 15 (I): CA 61.603 61.603 61.875 -0.272 RESID 15 (I): CB 37.613 37.613 38.293 -0.680 RESID 15 (I): H 8.202 8.202 8.494 -0.292 RESID 16 (S): N 123.697 123.697 122.487 1.210 RESID 16 (S): C 174.298 174.298 174.308 -0.010 RESID 16 (S): CA 55.836 55.836 56.700 -0.864 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.411 -0.027 RESID 17 (P): C 178.827 178.827 178.110 0.717 RESID 17 (P): CA 64.869 64.869 65.323 -0.454 RESID 17 (P): CB 31.142 31.142 31.812 -0.670 RESID 18 (R): N 116.504 116.504 117.196 -0.692 RESID 18 (R): C 179.351 179.351 178.173 1.178 RESID 18 (R): CA 58.833 58.833 59.001 -0.168 RESID 18 (R): CB 28.926 28.926 29.639 -0.713 RESID 18 (R): H 7.897 7.897 7.652 0.245 RESID 19 (T): N 119.908 119.908 118.021 1.887 RESID 19 (T): C 175.817 175.817 176.657 -0.840 RESID 19 (T): CA 65.762 65.762 66.934 -1.172 RESID 19 (T): CB 67.762 67.762 68.519 -0.757 RESID 19 (T): H 7.618 7.618 7.380 0.238 RESID 20 (L): N 121.346 121.346 121.310 0.036 RESID 20 (L): C 178.591 178.591 178.865 -0.274 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.694 -1.268 RESID 20 (L): H 7.956 7.956 8.413 -0.457 RESID 21 (N): N 116.331 116.331 117.602 -1.271 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.574 -0.895 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.335 0.182 RESID 22 (A): N 122.526 122.526 123.746 -1.220 RESID 22 (A): CA 54.428 54.428 55.114 -0.686 RESID 22 (A): CB 17.409 17.409 18.125 -0.716 RESID 22 (A): H 7.702 7.702 8.040 -0.338 RESID 23 (W): C 175.906 175.906 178.108 -2.202 RESID 23 (W): CA 58.122 58.122 60.206 -2.083 RESID 23 (W): CB 29.341 29.341 29.887 -0.546 RESID 24 (V): N 118.480 118.480 118.407 0.073 RESID 24 (V): C 178.306 178.306 177.877 0.429 RESID 24 (V): CA 66.097 66.097 66.080 0.017 RESID 24 (V): CB 30.675 30.675 31.218 -0.543 RESID 24 (V): H 8.221 8.221 8.130 0.091 RESID 25 (K): N 118.035 118.035 121.497 -3.462 RESID 25 (K): C 178.704 178.704 178.649 0.055 RESID 25 (K): CA 58.386 58.386 59.419 -1.033 RESID 25 (K): CB 30.792 30.792 32.327 -1.535 RESID 25 (K): H 7.698 7.698 7.517 0.181 RESID 26 (V): C 177.469 177.469 177.810 -0.341 RESID 26 (V): CA 65.601 65.601 66.781 -1.179 RESID 27 (V): N 120.533 120.533 118.867 1.666 RESID 27 (V): C 179.017 179.017 177.752 1.265 RESID 27 (V): CA 65.302 65.302 66.127 -0.825 RESID 27 (V): CB 29.846 29.846 30.751 -0.905 RESID 27 (V): H 7.246 7.246 7.383 -0.137 RESID 28 (E): N 119.999 119.999 118.982 1.017 RESID 28 (E): C 178.548 178.548 179.162 -0.614 RESID 28 (E): CA 58.829 58.829 59.313 -0.484 RESID 28 (E): CB 28.996 28.996 29.525 -0.529 RESID 28 (E): H 8.163 8.163 7.550 0.613 RESID 29 (E): N 116.358 116.358 118.482 -2.124 RESID 29 (E): C 178.425 178.425 178.767 -0.342 RESID 29 (E): CA 58.042 58.042 58.097 -0.055 RESID 29 (E): CB 29.953 29.953 30.290 -0.337 RESID 29 (E): H 8.002 8.002 8.015 -0.013 RESID 30 (K): N 115.943 115.943 120.022 -4.079 RESID 30 (K): C 176.723 176.723 175.714 1.009 RESID 30 (K): CA 54.979 54.979 54.045 0.934 RESID 30 (K): CB 31.428 31.428 29.877 1.551 RESID 30 (K): H 8.310 8.310 8.295 0.015 RESID 31 (A): N 123.665 123.665 123.529 0.136 RESID 31 (A): C 174.015 174.015 176.958 -2.943 RESID 31 (A): CA 52.642 52.642 54.542 -1.900 RESID 31 (A): CB 16.588 16.588 18.066 -1.478 RESID 31 (A): H 7.781 7.781 7.307 0.474 RESID 32 (F): N 113.862 113.862 113.703 0.159 RESID 32 (F): C 174.661 174.661 174.287 0.374 RESID 32 (F): CA 57.609 57.609 54.394 3.215 RESID 32 (F): CB 36.578 36.578 37.686 -1.108 RESID 32 (F): H 7.179 7.179 7.133 0.046 RESID 33 (S): N 114.864 114.864 119.760 -4.896 RESID 33 (S): C 173.330 173.330 174.725 -1.395 RESID 33 (S): CA 56.575 56.575 56.409 0.166 RESID 33 (S): CB 62.710 62.710 62.931 -0.222 RESID 33 (S): H 7.105 7.105 7.482 -0.377 RESID 34 (P): C 178.587 178.587 178.410 0.177 RESID 34 (P): CA 65.758 65.758 65.429 0.329 RESID 34 (P): CB 30.853 30.853 31.869 -1.016 RESID 35 (E): N 116.240 116.240 115.767 0.473 RESID 35 (E): C 177.344 177.344 178.518 -1.174 RESID 35 (E): CA 58.325 58.325 58.999 -0.674 RESID 35 (E): CB 28.896 28.896 28.628 0.268 RESID 35 (E): H 8.506 8.506 8.781 -0.275 RESID 36 (V): N 117.206 117.206 119.756 -2.550 RESID 36 (V): C 176.812 176.812 177.983 -1.171 RESID 36 (V): CA 64.643 64.643 66.166 -1.523 RESID 36 (V): CB 30.708 30.708 31.252 -0.544 RESID 36 (V): H 8.179 8.179 8.029 0.150 RESID 37 (I): N 119.576 119.576 120.520 -0.944 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.269 0.025 RESID 37 (I): CB 34.031 34.031 35.470 -1.439 RESID 37 (I): H 7.438 7.438 7.530 -0.092 RESID 38 (P): C 180.208 180.208 178.864 1.344 RESID 38 (P): CA 64.991 64.991 66.040 -1.049 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.413 116.413 117.198 -0.785 RESID 39 (M): C 177.328 177.328 178.424 -1.096 RESID 39 (M): CA 57.774 57.774 57.764 0.010 RESID 39 (M): CB 31.107 31.107 31.847 -0.740 RESID 39 (M): H 7.024 7.024 7.613 -0.589 RESID 40 (F): N 120.989 120.989 121.109 -0.120 RESID 40 (F): C 178.739 178.739 177.307 1.432 RESID 40 (F): CA 61.458 61.458 61.624 -0.166 RESID 40 (F): CB 37.571 37.571 38.804 -1.233 RESID 40 (F): H 8.736 8.736 8.880 -0.144 RESID 41 (S): N 114.834 114.834 114.599 0.235 RESID 41 (S): C 175.784 175.784 175.435 0.349 RESID 41 (S): CA 61.979 61.979 60.841 1.138 RESID 41 (S): H 8.329 8.329 8.005 0.324 RESID 42 (A): N 122.458 122.458 122.752 -0.294 RESID 42 (A): C 180.324 180.324 180.208 0.116 RESID 42 (A): CA 54.372 54.372 54.654 -0.282 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.430 0.238 RESID 44 (S): C 174.789 174.789 174.243 0.546 RESID 44 (S): CA 57.032 57.032 57.079 -0.047 RESID 44 (S): CB 62.801 62.801 63.069 -0.268 RESID 44 (S): H 7.079 7.079 7.281 -0.202 RESID 45 (E): N 125.622 125.622 123.669 1.953 RESID 45 (E): C 178.227 178.227 177.673 0.554 RESID 45 (E): CA 57.752 57.752 57.546 0.206 RESID 45 (E): CB 28.288 28.288 29.536 -1.248 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.296 3.532 RESID 46 (G): C 174.318 174.318 173.766 0.552 RESID 46 (G): CA 45.438 45.438 45.269 0.169 RESID 46 (G): H 9.212 9.212 8.576 0.636 RESID 47 (A): N 120.284 120.284 124.902 -4.618 RESID 47 (A): C 178.457 178.457 177.286 1.171 RESID 47 (A): CA 52.699 52.699 52.024 0.675 RESID 47 (A): CB 19.291 19.291 19.434 -0.143 RESID 47 (A): H 7.416 7.416 7.509 -0.093 RESID 48 (T): N 109.449 109.449 116.036 -6.587 RESID 48 (T): C 174.625 174.625 174.711 -0.086 RESID 48 (T): CA 59.499 59.499 60.265 -0.766 RESID 48 (T): CB 68.913 68.913 68.430 0.483 RESID 48 (T): H 8.718 8.718 8.037 0.681 RESID 49 (P): C 176.943 176.943 178.483 -1.540 RESID 49 (P): CA 66.751 66.751 66.404 0.347 RESID 49 (P): CB 29.736 29.736 31.614 -1.878 RESID 50 (Q): N 116.424 116.424 117.322 -0.898 RESID 50 (Q): C 178.919 178.919 177.919 1.000 RESID 50 (Q): CA 59.693 59.693 59.020 0.673 RESID 50 (Q): CB 28.084 28.084 27.990 0.094 RESID 50 (Q): H 8.342 8.342 7.888 0.454 RESID 51 (D): N 120.826 120.826 120.727 0.099 RESID 51 (D): C 178.224 178.224 179.025 -0.801 RESID 51 (D): CA 57.228 57.228 57.303 -0.076 RESID 51 (D): CB 40.617 40.617 40.444 0.173 RESID 51 (D): H 7.919 7.919 7.676 0.243 RESID 52 (L): N 120.317 120.317 119.879 0.438 RESID 52 (L): C 178.982 178.982 178.963 0.019 RESID 52 (L): CA 57.690 57.690 58.103 -0.413 RESID 52 (L): CB 39.442 39.442 41.732 -2.290 RESID 52 (L): H 8.039 8.039 8.297 -0.258 RESID 53 (N): N 118.163 118.163 117.417 0.746 RESID 53 (N): C 178.149 178.149 177.604 0.545 RESID 53 (N): CA 56.040 56.040 56.121 -0.081 RESID 53 (N): CB 36.716 36.716 38.429 -1.713 RESID 53 (N): H 8.595 8.595 8.374 0.221 RESID 54 (T): N 120.183 120.183 118.039 2.144 RESID 54 (T): C 177.093 177.093 176.856 0.237 RESID 54 (T): CA 66.747 66.747 66.843 -0.096 RESID 54 (T): CB 67.605 67.605 68.793 -1.188 RESID 54 (T): H 8.362 8.362 7.994 0.368 RESID 55 (M): N 120.374 120.374 120.290 0.084 RESID 55 (M): C 179.477 179.477 179.386 0.091 RESID 55 (M): CA 59.922 59.922 59.548 0.374 RESID 55 (M): CB 32.091 32.091 32.535 -0.444 RESID 55 (M): H 7.905 7.905 7.978 -0.073 RESID 56 (L): N 121.034 121.034 120.961 0.073 RESID 56 (L): C 178.977 178.977 179.083 -0.106 RESID 56 (L): CA 57.690 57.690 58.175 -0.485 RESID 56 (L): CB 40.223 40.223 41.407 -1.184 RESID 56 (L): H 8.525 8.525 8.055 0.470 RESID 57 (N): N 116.447 116.447 117.456 -1.009 RESID 57 (N): C 177.102 177.102 177.331 -0.229 RESID 57 (N): CA 54.773 54.773 56.328 -1.555 RESID 57 (N): CB 37.490 37.490 38.643 -1.153 RESID 57 (N): H 8.375 8.375 8.559 -0.184 RESID 58 (T): N 111.724 111.724 115.048 -3.324 RESID 58 (T): C 174.958 174.958 175.930 -0.972 RESID 58 (T): CA 63.653 63.653 65.269 -1.616 RESID 58 (T): CB 68.986 68.986 69.135 -0.149 RESID 58 (T): H 7.483 7.483 7.828 -0.345 RESID 59 (V): N 120.153 120.153 115.093 5.060 RESID 59 (V): C 175.994 175.994 176.986 -0.992 RESID 59 (V): CA 62.564 62.564 60.507 2.058 RESID 59 (V): CB 30.523 30.523 31.791 -1.268 RESID 59 (V): H 7.307 7.307 7.507 -0.200 RESID 60 (G): N 113.309 113.309 110.661 2.648 RESID 60 (G): C 174.472 174.472 175.313 -0.841 RESID 60 (G): CA 44.892 44.892 47.253 -2.361 RESID 60 (G): H 8.197 8.197 7.556 0.641 RESID 61 (G): N 108.981 108.981 108.482 0.499 RESID 61 (G): C 173.931 173.931 175.408 -1.477 RESID 61 (G): CA 44.938 44.938 46.025 -1.087 RESID 61 (G): H 8.205 8.205 8.386 -0.181 RESID 62 (H): N 119.423 119.423 122.251 -2.828 RESID 62 (H): CA 55.375 55.375 56.047 -0.672 RESID 62 (H): CB 28.338 28.338 27.811 0.527 RESID 62 (H): H 8.249 8.249 7.803 0.446 RESID 63 (Q): N 120.112 120.112 125.007 -4.895 RESID 63 (Q): C 178.619 178.619 177.569 1.050 RESID 63 (Q): CA 60.016 60.016 59.678 0.338 RESID 63 (Q): CB 27.470 27.470 28.958 -1.488 RESID 63 (Q): H 8.312 8.312 7.950 0.362 RESID 64 (A): N 122.070 122.070 121.979 0.091 RESID 64 (A): C 180.645 180.645 179.311 1.334 RESID 64 (A): CA 54.363 54.363 54.933 -0.570 RESID 64 (A): CB 16.830 16.830 17.995 -1.165 RESID 64 (A): H 8.646 8.646 8.491 0.155 RESID 65 (A): N 122.101 122.101 121.856 0.245 RESID 65 (A): C 179.165 179.165 179.242 -0.077 RESID 65 (A): CA 54.323 54.323 54.909 -0.586 RESID 65 (A): CB 17.403 17.403 18.462 -1.059 RESID 65 (A): H 7.938 7.938 8.261 -0.323 RESID 66 (M): N 115.922 115.922 118.961 -3.039 RESID 66 (M): C 179.437 179.437 178.054 1.383 RESID 66 (M): CA 56.210 56.210 59.002 -2.792 RESID 66 (M): CB 29.680 29.680 32.581 -2.901 RESID 66 (M): H 8.328 8.328 8.489 -0.161 RESID 67 (Q): N 120.598 120.598 119.334 1.264 RESID 67 (Q): C 178.374 178.374 178.201 0.173 RESID 67 (Q): CA 58.420 58.420 59.200 -0.780 RESID 67 (Q): CB 26.882 26.882 28.826 -1.944 RESID 67 (Q): H 8.174 8.174 8.244 -0.070 RESID 68 (M): N 119.693 119.693 118.698 0.995 RESID 68 (M): C 179.669 179.669 178.936 0.733 RESID 68 (M): CA 58.406 58.406 57.703 0.703 RESID 68 (M): CB 31.717 31.717 31.886 -0.169 RESID 68 (M): H 7.557 7.557 7.744 -0.187 RESID 69 (L): N 123.248 123.248 120.043 3.205 RESID 69 (L): C 178.454 178.454 178.932 -0.478 RESID 69 (L): CA 58.521 58.521 58.018 0.503 RESID 69 (L): CB 40.712 40.712 41.150 -0.438 RESID 69 (L): H 8.287 8.287 8.481 -0.194 RESID 70 (K): N 119.528 119.528 120.211 -0.683 RESID 70 (K): C 178.891 178.891 178.744 0.147 RESID 70 (K): CA 59.369 59.369 60.226 -0.857 RESID 70 (K): CB 30.800 30.800 32.262 -1.462 RESID 70 (K): H 8.306 8.306 8.356 -0.050 RESID 71 (E): N 119.059 119.059 117.775 1.284 RESID 71 (E): C 179.464 179.464 179.353 0.111 RESID 71 (E): CA 59.103 59.103 59.182 -0.079 RESID 71 (E): CB 28.395 28.395 29.215 -0.820 RESID 71 (E): H 8.163 8.163 7.938 0.225 RESID 72 (T): N 117.976 117.976 117.626 0.350 RESID 72 (T): C 175.916 175.916 176.450 -0.534 RESID 72 (T): CA 66.907 66.907 67.310 -0.403 RESID 72 (T): CB 68.163 68.163 68.747 -0.584 RESID 72 (T): H 7.794 7.794 7.728 0.066 RESID 73 (I): N 122.293 122.293 121.369 0.924 RESID 73 (I): C 176.844 176.844 177.587 -0.743 RESID 73 (I): CA 65.347 65.347 66.056 -0.709 RESID 73 (I): CB 37.020 37.020 37.900 -0.880 RESID 73 (I): H 8.260 8.260 8.511 -0.251 RESID 74 (N): N 116.956 116.956 117.646 -0.690 RESID 74 (N): C 178.642 178.642 177.438 1.204 RESID 74 (N): CA 55.588 55.588 56.548 -0.960 RESID 74 (N): CB 37.023 37.023 38.349 -1.326 RESID 74 (N): H 8.165 8.165 8.529 -0.364 RESID 75 (E): N 122.128 122.128 120.279 1.849 RESID 75 (E): C 179.549 179.549 178.635 0.914 RESID 75 (E): CA 58.896 58.896 59.316 -0.420 RESID 75 (E): CB 28.408 28.408 29.421 -1.013 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 118.723 2.134 RESID 76 (E): C 179.419 179.419 178.455 0.964 RESID 76 (E): CA 57.647 57.647 58.319 -0.672 RESID 76 (E): CB 26.078 26.078 28.375 -2.297 RESID 76 (E): H 8.090 8.090 8.104 -0.014 RESID 77 (A): N 124.318 124.318 121.295 3.023 RESID 77 (A): C 178.886 178.886 179.580 -0.694 RESID 77 (A): CA 54.437 54.437 54.874 -0.437 RESID 77 (A): CB 16.640 16.640 17.986 -1.346 RESID 77 (A): H 8.246 8.246 7.943 0.303 RESID 78 (A): N 119.667 119.667 120.161 -0.494 RESID 78 (A): C 181.374 181.374 180.234 1.140 RESID 78 (A): CA 54.261 54.261 54.675 -0.414 RESID 78 (A): CB 16.777 16.777 18.271 -1.494 RESID 78 (A): H 7.439 7.439 7.682 -0.243 RESID 79 (E): N 121.472 121.472 119.413 2.059 RESID 79 (E): C 178.435 178.435 178.333 0.102 RESID 79 (E): CA 58.099 58.099 58.865 -0.766 RESID 79 (E): CB 28.086 28.086 29.287 -1.201 RESID 79 (E): H 7.696 7.696 7.731 -0.035 RESID 80 (W): N 121.572 121.572 122.974 -1.402 RESID 80 (W): C 179.617 179.617 177.917 1.700 RESID 80 (W): CA 61.361 61.361 60.688 0.673 RESID 80 (W): CB 28.839 28.839 29.689 -0.850 RESID 80 (W): H 8.413 8.413 8.855 -0.442 RESID 81 (D): N 120.002 120.002 118.809 1.193 RESID 81 (D): C 178.558 178.558 178.367 0.191 RESID 81 (D): CA 57.136 57.136 56.876 0.260 RESID 81 (D): CB 38.951 38.951 40.376 -1.425 RESID 81 (D): H 8.161 8.161 8.171 -0.010 RESID 82 (R): N 121.010 121.010 118.672 2.338 RESID 82 (R): C 178.218 178.218 178.671 -0.453 RESID 82 (R): CA 58.773 58.773 58.239 0.534 RESID 82 (R): CB 29.605 29.605 30.021 -0.416 RESID 82 (R): H 7.766 7.766 7.394 0.372 RESID 83 (L): N 117.107 117.107 117.657 -0.550 RESID 83 (L): C 176.303 176.303 176.760 -0.457 RESID 83 (L): CA 54.728 54.728 56.472 -1.744 RESID 83 (L): CB 41.570 41.570 42.364 -0.794 RESID 83 (L): H 7.525 7.525 7.696 -0.171 RESID 84 (H): N 117.358 117.358 115.690 1.668 RESID 84 (H): CA 52.667 52.667 52.742 -0.075 RESID 84 (H): CB 26.492 26.492 28.758 -2.266 RESID 84 (H): H 7.603 7.603 7.707 -0.103 RESID 85 (P): C 177.121 177.121 176.743 0.378 RESID 85 (P): CA 62.693 62.693 62.471 0.222 RESID 85 (P): CB 30.970 30.970 32.230 -1.260 RESID 86 (V): N 121.059 121.059 120.027 1.032 RESID 86 (V): C 176.303 176.303 175.393 0.910 RESID 86 (V): CA 61.702 61.702 62.641 -0.939 RESID 86 (V): CB 31.957 31.957 32.219 -0.263 RESID 86 (V): H 8.126 8.126 8.255 -0.129 RESID 87 (H): N 125.415 125.415 125.592 -0.177 RESID 87 (H): CA 55.425 55.425 55.561 -0.136 RESID 87 (H): CB 29.192 29.192 30.931 -1.739 RESID 87 (H): H 8.746 8.746 8.471 0.275 RESID 88 (A): N 127.648 127.648 128.272 -0.624 RESID 88 (A): C 177.480 177.480 177.891 -0.411 RESID 88 (A): CA 51.855 51.855 52.533 -0.678 RESID 88 (A): CB 18.400 18.400 19.478 -1.078 RESID 88 (A): H 8.377 8.377 8.466 -0.089 RESID 89 (G): N 109.302 109.302 109.052 0.250 RESID 89 (G): C 171.236 171.236 172.925 -1.689 RESID 89 (G): CA 43.948 43.948 44.074 -0.126 RESID 89 (G): H 7.929 7.929 8.212 -0.283 RESID 90 (P): C 176.953 176.953 176.238 0.715 RESID 90 (P): CA 62.511 62.511 62.530 -0.019 RESID 90 (P): CB 31.228 31.228 32.466 -1.238 RESID 91 (I): N 122.181 122.181 122.083 0.098 RESID 91 (I): C 175.776 175.776 176.125 -0.349 RESID 91 (I): CA 59.711 59.711 59.755 -0.044 RESID 91 (I): CB 37.679 37.679 37.862 -0.183 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.596 0.150 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.502 -1.443 RESID 92 (A): H 8.260 8.260 8.360 -0.100 RESID 93 (P): C 178.165 178.165 177.183 0.982 RESID 93 (P): CA 63.580 63.580 64.456 -0.876 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.714 8.561 RESID 94 (G): C 174.269 174.269 173.916 0.353 RESID 94 (G): CA 44.895 44.895 44.935 -0.040 RESID 94 (G): H 8.610 8.610 8.135 0.475 RESID 95 (Q): N 120.052 120.052 118.535 1.517 RESID 95 (Q): C 175.195 175.195 175.132 0.063 RESID 95 (Q): CA 54.175 54.175 54.363 -0.188 RESID 95 (Q): CB 28.925 28.925 31.476 -2.551 RESID 95 (Q): H 7.785 7.785 7.888 -0.103 RESID 96 (M): N 121.572 121.572 120.237 1.335 RESID 96 (M): C 176.072 176.072 175.436 0.636 RESID 96 (M): CA 54.297 54.297 54.260 0.037 RESID 96 (M): CB 33.491 33.491 35.106 -1.615 RESID 96 (M): H 8.414 8.414 8.397 0.017 RESID 97 (R): N 123.907 123.907 126.862 -2.955 RESID 97 (R): C 174.875 174.875 175.845 -0.970 RESID 97 (R): CA 54.851 54.851 56.551 -1.700 RESID 97 (R): CB 29.102 29.102 31.464 -2.362 RESID 97 (R): H 8.664 8.664 8.580 0.084 RESID 98 (E): N 123.482 123.482 125.043 -1.561 RESID 98 (E): C 174.698 174.698 175.176 -0.478 RESID 98 (E): CA 53.830 53.830 54.868 -1.038 RESID 98 (E): CB 28.870 28.870 29.758 -0.888 RESID 98 (E): H 8.642 8.642 8.732 -0.090 RESID 99 (P): C 177.311 177.311 176.544 0.767 RESID 99 (P): CA 62.255 62.255 62.053 0.202 RESID 100 (R): N 122.208 122.208 120.601 1.607 RESID 100 (R): C 178.541 178.541 178.553 -0.012 RESID 100 (R): CA 52.801 52.801 55.183 -2.382 RESID 100 (R): CB 29.642 29.642 31.797 -2.155 RESID 100 (R): H 9.697 9.697 8.584 1.113 RESID 101 (G): N 117.170 117.170 109.280 7.890 RESID 101 (G): C 176.082 176.082 176.107 -0.025 RESID 101 (G): CA 48.020 48.020 47.395 0.625 RESID 101 (G): H 11.573 11.573 9.235 2.338 RESID 102 (S): N 115.094 115.094 115.572 -0.478 RESID 102 (S): C 176.937 176.937 175.825 1.112 RESID 102 (S): CA 60.434 60.434 61.148 -0.714 RESID 102 (S): CB 61.273 61.273 62.278 -1.005 RESID 102 (S): H 9.196 9.196 8.429 0.767 RESID 103 (D): N 123.328 123.328 123.796 -0.468 RESID 103 (D): C 179.792 179.792 178.077 1.715 RESID 103 (D): CA 56.436 56.436 57.048 -0.612 RESID 103 (D): CB 40.620 40.620 40.391 0.229 RESID 103 (D): H 7.310 7.310 7.361 -0.051 RESID 104 (I): N 126.102 126.102 119.027 7.075 RESID 104 (I): C 172.720 172.720 176.523 -3.803 RESID 104 (I): CA 65.307 65.307 64.017 1.290 RESID 104 (I): CB 35.733 35.733 37.454 -1.721 RESID 104 (I): H 7.372 7.372 7.463 -0.091 RESID 105 (A): N 112.554 112.554 118.247 -5.693 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.632 -1.532 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.904 6.904 7.557 -0.653 RESID 106 (G): N 102.538 102.538 106.879 -4.341 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.274 -0.376 RESID 107 (T): N 113.544 113.544 114.895 -1.351 RESID 107 (T): C 177.016 177.016 175.792 1.224 RESID 107 (T): CA 63.516 63.516 64.991 -1.475 RESID 107 (T): CB 68.163 68.163 68.912 -0.749 RESID 107 (T): H 8.163 8.163 7.931 0.232 RESID 108 (T): N 106.573 106.573 111.986 -5.413 RESID 108 (T): C 173.268 173.268 173.983 -0.715 RESID 108 (T): CA 60.605 60.605 61.757 -1.151 RESID 108 (T): CB 68.841 68.841 69.756 -0.915 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 116.148 -3.612 RESID 109 (S): C 174.094 174.094 173.185 0.909 RESID 109 (S): CA 53.701 53.701 57.291 -3.590 RESID 109 (S): CB 65.895 65.895 64.693 1.202 RESID 109 (S): H 7.060 7.060 7.920 -0.860 RESID 110 (T): N 113.004 113.004 116.831 -3.827 RESID 110 (T): C 175.876 175.876 175.450 0.426 RESID 110 (T): CA 59.162 59.162 61.654 -2.491 RESID 110 (T): CB 70.769 70.769 70.232 0.537 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.658 -2.691 RESID 111 (L): C 178.174 178.174 178.404 -0.230 RESID 111 (L): CA 56.860 56.860 58.003 -1.143 RESID 111 (L): CB 39.984 39.984 41.602 -1.618 RESID 111 (L): H 8.741 8.741 8.606 0.135 RESID 112 (Q): N 116.024 116.024 117.838 -1.814 RESID 112 (Q): C 179.694 179.694 177.922 1.772 RESID 112 (Q): CA 59.104 59.104 59.697 -0.592 RESID 112 (Q): CB 26.831 26.831 27.740 -0.909 RESID 112 (Q): H 8.081 8.081 8.733 -0.652 RESID 113 (E): N 121.141 121.141 118.609 2.532 RESID 113 (E): C 177.759 177.759 179.055 -1.296 RESID 113 (E): CA 58.358 58.358 59.331 -0.973 RESID 113 (E): CB 28.283 28.283 28.671 -0.388 RESID 113 (E): H 7.593 7.593 8.479 -0.886 RESID 114 (Q): N 118.198 118.198 119.621 -1.423 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.402 0.181 RESID 114 (Q): CB 26.944 26.944 28.906 -1.962 RESID 114 (Q): H 7.933 7.933 8.211 -0.278 RESID 115 (I): N 118.448 118.448 120.035 -1.587 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.941 0.214 RESID 115 (I): CB 37.279 37.279 37.712 -0.433 RESID 115 (I): H 8.568 8.568 8.630 -0.062 RESID 116 (G): N 111.302 111.302 107.985 3.317 RESID 116 (G): C 176.050 176.050 176.782 -0.732 RESID 116 (G): CA 46.771 46.771 46.907 -0.136 RESID 116 (G): H 8.091 8.091 8.213 -0.122 RESID 117 (W): N 121.876 121.876 123.469 -1.593 RESID 117 (W): C 178.942 178.942 178.238 0.704 RESID 117 (W): CA 61.621 61.621 59.691 1.930 RESID 117 (W): CB 26.857 26.857 29.304 -2.447 RESID 117 (W): H 8.199 8.199 8.046 0.153 RESID 118 (M): N 116.528 116.528 117.692 -1.164 RESID 118 (M): C 177.384 177.384 177.267 0.117 RESID 118 (M): CA 59.275 59.275 58.834 0.441 RESID 118 (M): CB 33.959 33.959 33.050 0.909 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 109.377 -4.341 RESID 119 (T): C 173.698 173.698 174.458 -0.760 RESID 119 (T): CA 60.667 60.667 61.494 -0.827 RESID 119 (T): CB 69.513 69.513 69.627 -0.114 RESID 119 (T): H 7.840 7.840 7.843 -0.003 RESID 120 (H): N 123.828 123.828 123.734 0.094 RESID 120 (H): CA 56.865 56.865 57.147 -0.282 RESID 120 (H): CB 28.064 28.064 31.157 -3.093 RESID 120 (H): H 7.160 7.160 7.758 -0.598 RESID 121 (N): N 119.862 119.862 120.531 -0.669 RESID 121 (N): C 172.676 172.676 173.932 -1.256 RESID 121 (N): CA 48.832 48.832 51.203 -2.371 RESID 121 (N): CB 39.097 39.097 38.416 0.680 RESID 121 (N): H 7.310 7.310 7.675 -0.365 RESID 123 (P): C 177.534 177.534 176.293 1.241 RESID 123 (P): CA 63.741 63.741 63.269 0.472 RESID 123 (P): CB 31.775 31.775 32.220 -0.445 RESID 124 (I): N 122.925 122.925 122.353 0.572 RESID 124 (I): C 176.283 176.283 174.701 1.582 RESID 124 (I): CA 58.730 58.730 58.048 0.682 RESID 124 (I): CB 37.233 37.233 38.394 -1.161 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.950 -0.082 RESID 125 (P): CA 62.385 62.385 61.999 0.386 RESID 125 (P): CB 27.782 27.782 30.040 -2.258 RESID 126 (V): N 116.272 116.272 119.092 -2.820 RESID 126 (V): C 176.584 176.584 177.214 -0.630 RESID 126 (V): CA 65.369 65.369 65.529 -0.160 RESID 126 (V): CB 29.835 29.835 30.653 -0.818 RESID 126 (V): H 8.968 8.968 8.044 0.924 RESID 127 (G): N 106.453 106.453 108.283 -1.830 RESID 127 (G): C 174.703 174.703 175.620 -0.917 RESID 127 (G): CA 46.759 46.759 47.242 -0.483 RESID 127 (G): H 7.649 7.649 8.354 -0.705 RESID 128 (E): N 121.659 121.659 122.046 -0.387 RESID 128 (E): C 179.564 179.564 178.783 0.781 RESID 128 (E): CA 57.803 57.803 58.961 -1.158 RESID 128 (E): CB 28.427 28.427 29.477 -1.050 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.083 1.436 RESID 129 (I): C 176.160 176.160 177.313 -1.153 RESID 129 (I): CA 64.796 64.796 64.949 -0.153 RESID 129 (I): CB 37.048 37.048 37.562 -0.514 RESID 129 (I): H 7.994 7.994 7.933 0.061 RESID 130 (Y): N 117.160 117.160 119.461 -2.301 RESID 130 (Y): C 178.253 178.253 177.086 1.167 RESID 130 (Y): CA 55.169 55.169 59.837 -4.668 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.631 -0.470 RESID 131 (K): N 116.788 116.788 119.490 -2.702 RESID 131 (K): C 177.725 177.725 178.570 -0.845 RESID 131 (K): CA 59.987 59.987 59.770 0.217 RESID 131 (K): CB 31.065 31.065 32.159 -1.094 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.648 -1.622 RESID 132 (R): C 179.174 179.174 178.754 0.420 RESID 132 (R): CA 59.443 59.443 59.577 -0.134 RESID 132 (R): CB 28.352 28.352 30.018 -1.666 RESID 132 (R): H 7.443 7.443 7.769 -0.326 RESID 133 (W): N 122.221 122.221 118.553 3.668 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.964 57.964 58.852 -0.888 RESID 133 (W): CB 28.473 28.473 28.592 -0.119 RESID 133 (W): H 7.838 7.838 7.540 0.298 RESID 134 (I): N 119.651 119.651 120.007 -0.356 RESID 134 (I): C 178.206 178.206 178.262 -0.056 RESID 134 (I): CA 64.967 64.967 65.783 -0.816 RESID 134 (I): CB 36.899 36.899 37.456 -0.557 RESID 134 (I): H 8.356 8.356 7.910 0.446 RESID 135 (I): N 121.563 121.563 120.008 1.555 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.746 65.746 65.367 0.379 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.122 0.599 RESID 136 (L): N 122.910 122.910 120.909 2.001 RESID 136 (L): C 180.667 180.667 178.840 1.827 RESID 136 (L): CA 58.362 58.362 58.038 0.324 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.300 108.300 106.767 1.533 RESID 137 (G): C 175.559 175.559 176.136 -0.577 RESID 137 (G): CA 47.114 47.114 47.158 -0.044 RESID 137 (G): H 8.104 8.104 7.996 0.108 RESID 138 (L): N 123.101 123.101 122.552 0.549 RESID 138 (L): C 178.850 178.850 178.635 0.215 RESID 138 (L): CA 57.568 57.568 57.748 -0.180 RESID 138 (L): CB 40.986 40.986 41.589 -0.603 RESID 138 (L): H 9.333 9.333 8.327 1.006 RESID 139 (N): N 117.852 117.852 117.651 0.201 RESID 139 (N): C 177.742 177.742 177.358 0.384 RESID 139 (N): CA 56.533 56.533 56.526 0.007 RESID 139 (N): CB 38.540 38.540 38.355 0.186 RESID 139 (N): H 8.600 8.600 8.319 0.281 RESID 140 (K): N 119.693 119.693 120.531 -0.838 RESID 140 (K): C 178.941 178.941 179.062 -0.121 RESID 140 (K): CA 59.532 59.532 58.477 1.055 RESID 140 (K): CB 31.590 31.590 32.002 -0.412 RESID 140 (K): H 7.498 7.498 7.561 -0.063 RESID 141 (I): N 120.496 120.496 120.510 -0.014 RESID 141 (I): C 178.242 178.242 177.521 0.721 RESID 141 (I): CA 64.715 64.715 65.566 -0.851 RESID 141 (I): CB 37.361 37.361 38.072 -0.711 RESID 141 (I): H 7.830 7.830 7.844 -0.014 RESID 142 (V): N 118.907 118.907 121.008 -2.101 RESID 142 (V): C 178.837 178.837 177.703 1.134 RESID 142 (V): CA 65.073 65.073 66.367 -1.294 RESID 142 (V): CB 30.815 30.815 31.880 -1.065 RESID 142 (V): H 8.405 8.405 8.307 0.098 RESID 143 (R): N 118.053 118.053 118.243 -0.190 RESID 143 (R): C 177.905 177.905 178.800 -0.895 RESID 143 (R): CA 57.985 57.985 59.219 -1.234 RESID 143 (R): CB 29.022 29.022 30.168 -1.146 RESID 143 (R): H 7.497 7.497 8.057 -0.560 RESID 144 (M): N 117.938 117.938 117.978 -0.040 RESID 144 (M): C 177.038 177.038 177.588 -0.550 RESID 144 (M): CA 57.002 57.002 57.956 -0.955 RESID 144 (M): CB 31.937 31.937 32.789 -0.852 RESID 144 (M): H 7.794 7.794 7.657 0.137 RESID 145 (Y): N 117.996 117.996 119.437 -1.441 RESID 145 (Y): C 175.823 175.823 175.269 0.554 RESID 145 (Y): CA 58.392 58.392 60.240 -1.848 RESID 145 (Y): CB 38.055 38.055 38.797 -0.742 RESID 145 (Y): H 7.957 7.957 7.908 0.049 RESID 146 (S): N 117.703 117.703 111.733 5.970 RESID 146 (S): CA 55.843 55.843 57.647 -1.804 RESID 146 (S): CB 62.819 62.819 63.940 -1.121 RESID 146 (S): H 7.816 7.816 7.668 0.148 RESID 147 (P): C 177.307 177.307 175.869 1.438 RESID 147 (P): CA 62.982 62.982 63.035 -0.053 RESID 147 (P): CB 31.105 31.105 32.608 -1.503 RESID 148 (T): N 114.189 114.189 115.425 -1.236 RESID 148 (T): C 174.384 174.384 173.386 0.998 RESID 148 (T): CA 61.754 61.754 61.910 -0.156 RESID 148 (T): CB 69.126 69.126 71.166 -2.040 RESID 148 (T): H 8.243 8.243 8.039 0.204 RESID 149 (S): N 118.039 118.039 118.128 -0.089 RESID 149 (S): C 176.049 176.049 174.090 1.959 RESID 149 (S): CA 57.084 57.084 57.961 -0.877 RESID 149 (S): CB 63.773 63.773 64.481 -0.708 RESID 149 (S): H 8.209 8.209 8.441 -0.232 RESID 150 (I): N 123.218 123.218 122.012 1.206 RESID 150 (I): C 175.838 175.838 175.383 0.455 RESID 150 (I): CA 61.409 61.409 61.414 -0.005 RESID 150 (I): CB 37.304 37.304 37.517 -0.213 RESID 150 (I): H 8.462 8.462 8.644 -0.182 RESID 151 (L): N 120.025 120.025 122.933 -2.908 RESID 151 (L): C 177.716 177.716 176.523 1.193 RESID 151 (L): CA 56.064 56.064 57.569 -1.505 RESID 151 (L): CB 40.557 40.557 42.049 -1.492 RESID 151 (L): H 7.571 7.571 8.046 -0.475 RESID 152 (D): N 116.908 116.908 114.200 2.708 RESID 152 (D): C 175.895 175.895 175.289 0.606 RESID 152 (D): CA 53.746 53.746 53.165 0.581 RESID 152 (D): CB 41.286 41.286 40.219 1.067 RESID 152 (D): H 7.630 7.630 8.301 -0.671 RESID 153 (I): N 122.319 122.319 123.920 -1.601 RESID 153 (I): C 173.853 173.853 174.815 -0.962 RESID 153 (I): CA 59.638 59.638 60.878 -1.240 RESID 153 (I): CB 34.747 34.747 35.847 -1.100 RESID 153 (I): H 7.403 7.403 7.396 0.007 RESID 154 (R): N 124.387 124.387 126.279 -1.892 RESID 154 (R): C 175.827 175.827 175.098 0.729 RESID 154 (R): CA 53.765 53.765 54.011 -0.246 RESID 154 (R): CB 31.680 31.680 32.757 -1.077 RESID 154 (R): H 8.139 8.139 7.910 0.229 RESID 155 (Q): N 127.249 127.249 125.607 1.642 RESID 155 (Q): C 177.138 177.138 176.287 0.851 RESID 155 (Q): CA 55.402 55.402 56.215 -0.813 RESID 155 (Q): CB 26.369 26.369 29.033 -2.664 RESID 155 (Q): H 7.672 7.672 7.685 -0.013 RESID 156 (G): N 116.938 116.938 113.562 3.376 RESID 156 (G): C 173.487 173.487 174.868 -1.381 RESID 156 (G): CA 44.636 44.636 43.388 1.248 RESID 156 (G): H 9.758 9.758 8.993 0.765 RESID 157 (P): C 177.032 177.032 177.406 -0.374 RESID 157 (P): CA 65.230 65.230 64.680 0.550 RESID 157 (P): CB 29.734 29.734 32.170 -2.436 RESID 158 (K): N 115.461 115.461 117.181 -1.720 RESID 158 (K): C 175.647 175.647 175.750 -0.103 RESID 158 (K): CA 53.583 53.583 55.135 -1.552 RESID 158 (K): CB 31.253 31.253 33.092 -1.839 RESID 158 (K): H 8.450 8.450 8.014 0.436 RESID 159 (E): N 126.095 126.095 121.997 4.098 RESID 159 (E): C 174.613 174.613 174.755 -0.142 RESID 159 (E): CA 53.043 53.043 53.707 -0.664 RESID 159 (E): CB 30.960 30.960 30.264 0.696 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.970 0.595 RESID 160 (P): CA 62.981 62.981 63.226 -0.245 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.881 3.406 RESID 161 (F): C 176.802 176.802 176.918 -0.116 RESID 161 (F): CA 62.535 62.535 62.416 0.119 RESID 161 (F): CB 38.448 38.448 39.765 -1.317 RESID 161 (F): H 9.394 9.394 9.169 0.225 RESID 162 (R): N 116.012 116.012 117.532 -1.520 RESID 162 (R): C 177.306 177.306 177.819 -0.513 RESID 162 (R): CA 59.309 59.309 59.126 0.183 RESID 162 (R): CB 28.973 28.973 29.027 -0.054 RESID 162 (R): H 8.971 8.971 8.278 0.693 RESID 163 (D): N 119.311 119.311 120.217 -0.906 RESID 163 (D): C 178.200 178.200 177.694 0.506 RESID 163 (D): CA 56.674 56.674 56.523 0.151 RESID 163 (D): CB 39.404 39.404 40.755 -1.351 RESID 163 (D): H 6.904 6.904 7.733 -0.829 RESID 164 (Y): N 124.751 124.751 121.803 2.948 RESID 164 (Y): C 175.827 175.827 177.622 -1.795 RESID 164 (Y): CA 59.022 59.022 60.919 -1.897 RESID 164 (Y): CB 37.334 37.334 38.232 -0.898 RESID 164 (Y): H 7.530 7.530 7.611 -0.081 RESID 165 (V): N 120.451 120.451 118.891 1.560 RESID 165 (V): C 177.809 177.809 177.714 0.095 RESID 165 (V): CA 65.890 65.890 66.818 -0.928 RESID 165 (V): CB 30.516 30.516 31.101 -0.585 RESID 165 (V): H 8.199 8.199 7.988 0.211 RESID 166 (D): N 117.911 117.911 119.454 -1.543 RESID 166 (D): C 178.810 178.810 178.606 0.204 RESID 166 (D): CA 57.211 57.211 57.404 -0.193 RESID 166 (D): CB 40.419 40.419 40.598 -0.179 RESID 166 (D): H 7.436 7.436 7.770 -0.334 RESID 167 (R): N 119.417 119.417 119.474 -0.057 RESID 167 (R): C 178.956 178.956 178.684 0.272 RESID 167 (R): CA 59.500 59.500 58.959 0.541 RESID 167 (R): CB 29.748 29.748 29.797 -0.049 RESID 167 (R): H 7.846 7.846 7.929 -0.083 RESID 168 (F): N 124.802 124.802 121.501 3.301 RESID 168 (F): C 177.173 177.173 177.064 0.109 RESID 168 (F): CA 61.738 61.738 61.901 -0.163 RESID 168 (F): CB 38.397 38.397 38.768 -0.371 RESID 168 (F): H 8.937 8.937 8.570 0.367 RESID 169 (Y): N 116.773 116.773 119.545 -2.772 RESID 169 (Y): C 178.933 178.933 177.327 1.606 RESID 169 (Y): CA 62.795 62.795 61.741 1.054 RESID 169 (Y): CB 36.463 36.463 38.583 -2.120 RESID 169 (Y): H 8.588 8.588 8.722 -0.134 RESID 170 (K): N 121.137 121.137 119.646 1.491 RESID 170 (K): C 179.460 179.460 178.982 0.478 RESID 170 (K): CA 59.469 59.469 59.856 -0.387 RESID 170 (K): CB 31.416 31.416 32.316 -0.900 RESID 170 (K): H 8.188 8.188 8.349 -0.161 RESID 171 (T): N 117.164 117.164 116.331 0.833 RESID 171 (T): C 175.757 175.757 176.547 -0.790 RESID 171 (T): CA 65.985 65.985 66.320 -0.335 RESID 171 (T): CB 67.866 67.866 68.712 -0.846 RESID 171 (T): H 7.593 7.593 7.857 -0.264 RESID 172 (L): N 122.652 122.652 122.426 0.226 RESID 172 (L): C 178.272 178.272 177.968 0.304 RESID 172 (L): CA 57.093 57.093 57.566 -0.473 RESID 172 (L): CB 41.061 41.061 41.437 -0.376 RESID 172 (L): H 7.822 7.822 8.069 -0.247 RESID 173 (R): N 116.836 116.836 117.760 -0.924 RESID 173 (R): C 177.861 177.861 177.726 0.135 RESID 173 (R): CA 57.454 57.454 57.862 -0.408 RESID 173 (R): CB 28.836 28.836 29.418 -0.582 RESID 173 (R): H 7.868 7.868 7.921 -0.053 RESID 174 (A): N 122.072 122.072 118.620 3.452 RESID 174 (A): C 178.754 178.754 177.280 1.474 RESID 174 (A): CA 53.140 53.140 52.315 0.825 RESID 174 (A): CB 17.696 17.696 19.138 -1.442 RESID 174 (A): H 7.502 7.502 7.250 0.252 RESID 175 (E): N 118.608 118.608 119.417 -0.809 RESID 175 (E): CA 56.862 56.862 55.547 1.315 RESID 175 (E): CB 29.061 29.061 30.523 -1.462 RESID 175 (E): H 7.891 7.891 7.389 0.502 RESID 176 (Q): C 176.010 176.010 174.683 1.327 RESID 176 (Q): CA 55.871 55.871 54.938 0.933 RESID 176 (Q): CB 27.612 27.612 27.095 0.517 RESID 177 (A): N 123.211 123.211 126.002 -2.791 RESID 177 (A): C 177.935 177.935 176.079 1.856 RESID 177 (A): CA 52.492 52.492 50.985 1.507 RESID 177 (A): CB 18.267 18.267 21.046 -2.779 RESID 177 (A): H 7.910 7.910 7.967 -0.057 RESID 178 (S): N 114.405 114.405 114.674 -0.269 RESID 178 (S): C 174.829 174.829 176.072 -1.243 RESID 178 (S): CA 57.818 57.818 58.239 -0.421 RESID 178 (S): CB 63.324 63.324 64.290 -0.966 RESID 178 (S): H 8.050 8.050 8.209 -0.159 RESID 179 (Q): N 121.601 121.601 122.673 -1.072 RESID 179 (Q): CA 56.477 56.477 59.172 -2.695 RESID 179 (Q): CB 28.612 28.612 28.695 -0.083 RESID 179 (Q): H 8.387 8.387 8.952 -0.565 RESID 182 (K): C 177.038 177.038 178.805 -1.767 RESID 183 (N): N 119.440 119.440 118.918 0.522 RESID 183 (N): C 175.535 175.535 177.108 -1.573 RESID 183 (N): CA 53.510 53.510 56.073 -2.563 RESID 183 (N): CB 38.063 38.063 38.295 -0.232 RESID 183 (N): H 8.361 8.361 8.319 0.042 RESID 184 (A): N 123.874 123.874 122.135 1.739 RESID 184 (A): C 178.395 178.395 179.473 -1.078 RESID 184 (A): CA 53.252 53.252 55.105 -1.853 RESID 184 (A): CB 18.013 18.013 18.312 -0.299 RESID 184 (A): H 8.113 8.113 7.637 0.476 RESID 185 (A): N 122.374 122.374 121.269 1.105 RESID 185 (A): C 179.011 179.011 179.408 -0.397 RESID 185 (A): CA 52.991 52.991 55.606 -2.615 RESID 185 (A): CB 17.509 17.509 18.467 -0.958 RESID 185 (A): H 8.228 8.228 7.873 0.355 RESID 186 (T): N 114.868 114.868 111.405 3.463 RESID 186 (T): C 175.524 175.524 176.604 -1.080 RESID 186 (T): CA 64.805 64.805 65.922 -1.117 RESID 186 (T): CB 68.599 68.599 68.829 -0.230 RESID 186 (T): H 8.065 8.065 8.028 0.037 RESID 187 (E): N 120.429 120.429 121.087 -0.658 RESID 187 (E): C 177.966 177.966 177.780 0.186 RESID 187 (E): CA 59.121 59.121 58.614 0.507 RESID 187 (E): CB 28.388 28.388 30.301 -1.913 RESID 187 (E): H 8.501 8.501 8.169 0.332 RESID 188 (T): N 113.138 113.138 109.986 3.152 RESID 188 (T): C 176.432 176.432 175.908 0.524 RESID 188 (T): CA 64.518 64.518 63.382 1.136 RESID 188 (T): CB 68.412 68.412 70.513 -2.101 RESID 188 (T): H 7.655 7.655 8.196 -0.541 RESID 189 (L): N 123.675 123.675 124.848 -1.173 RESID 189 (L): C 177.464 177.464 177.720 -0.256 RESID 189 (L): CA 57.020 57.020 57.647 -0.627 RESID 189 (L): CB 41.061 41.061 41.606 -0.545 RESID 189 (L): H 7.774 7.774 7.807 -0.033 RESID 190 (L): N 119.986 119.986 119.435 0.551 RESID 190 (L): C 180.380 180.380 177.917 2.463 RESID 190 (L): CA 57.020 57.020 57.348 -0.328 RESID 190 (L): CB 40.622 40.622 41.248 -0.626 RESID 190 (L): H 7.555 7.555 7.642 -0.087 RESID 191 (V): N 117.204 117.204 114.644 2.560 RESID 191 (V): C 177.419 177.419 178.822 -1.403 RESID 191 (V): CA 65.633 65.633 65.390 0.243 RESID 191 (V): CB 30.956 30.956 31.713 -0.757 RESID 191 (V): H 7.362 7.362 7.452 -0.090 RESID 192 (Q): N 117.410 117.410 121.354 -3.944 RESID 192 (Q): C 177.688 177.688 177.720 -0.032 RESID 192 (Q): CA 58.390 58.390 58.574 -0.184 RESID 192 (Q): CB 27.993 27.993 28.635 -0.642 RESID 192 (Q): H 7.833 7.833 8.579 -0.746 RESID 193 (N): N 115.828 115.828 115.277 0.551 RESID 193 (N): C 174.885 174.885 173.969 0.916 RESID 193 (N): CA 52.412 52.412 52.784 -0.372 RESID 193 (N): CB 37.762 37.762 39.210 -1.448 RESID 193 (N): H 7.754 7.754 8.447 -0.693 RESID 194 (A): N 124.973 124.973 122.595 2.378 RESID 194 (A): C 175.707 175.707 176.797 -1.090 RESID 194 (A): CA 51.299 51.299 51.935 -0.636 RESID 194 (A): CB 17.899 17.899 19.626 -1.727 RESID 194 (A): H 7.223 7.223 7.473 -0.250 RESID 195 (N): N 119.681 119.681 119.715 -0.034 RESID 195 (N): C 172.979 172.979 175.364 -2.385 RESID 195 (N): CA 50.977 50.977 52.207 -1.230 RESID 195 (N): CB 34.826 34.826 37.638 -2.812 RESID 195 (N): H 8.998 8.998 8.234 0.764 RESID 196 (P): C 178.957 178.957 178.179 0.778 RESID 196 (P): CA 66.313 66.313 66.039 0.274 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.285 -0.313 RESID 197 (D): C 179.114 179.114 178.285 0.829 RESID 197 (D): CA 56.882 56.882 56.288 0.594 RESID 197 (D): CB 40.323 40.323 40.730 -0.407 RESID 197 (D): H 7.626 7.626 9.140 -1.514 RESID 198 (C): N 116.920 116.920 120.033 -3.113 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.544 1.568 RESID 198 (C): CB 27.065 27.065 27.713 -0.648 RESID 198 (C): H 8.484 8.484 8.045 0.439 RESID 199 (K): N 122.047 122.047 121.153 0.894 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.111 0.853 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.597 0.806 RESID 200 (T): N 113.368 113.368 112.651 0.717 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.419 -1.247 RESID 202 (L): C 180.658 180.658 178.976 1.682 RESID 202 (L): CA 57.088 57.088 57.717 -0.628 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.414 0.950 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.906 0.391 RESID 203 (K): CB 30.704 30.704 32.575 -1.871 RESID 203 (K): H 8.407 8.407 8.456 -0.049 RESID 204 (A): N 120.509 120.509 121.034 -0.525 RESID 204 (A): C 178.811 178.811 177.611 1.200 RESID 204 (A): CA 52.929 52.929 51.784 1.145 RESID 204 (A): CB 17.493 17.493 19.328 -1.835 RESID 204 (A): H 7.076 7.076 7.421 -0.345 RESID 205 (L): N 118.566 118.566 120.265 -1.699 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.116 1.774 RESID 205 (L): CB 41.396 41.396 42.807 -1.411 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.537 -2.560 RESID 206 (G): C 171.732 171.732 175.021 -3.289 RESID 206 (G): CA 43.912 43.912 44.322 -0.409 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.599 0.504 RESID 207 (P): CA 63.017 63.017 63.920 -0.903 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.981 3.009 RESID 208 (G): C 174.548 174.548 173.581 0.967 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.925 -1.254 RESID 209 (A): C 177.737 177.737 177.460 0.277 RESID 209 (A): CA 52.003 52.003 52.457 -0.454 RESID 209 (A): CB 18.649 18.649 19.466 -0.817 RESID 209 (A): H 7.060 7.060 7.812 -0.752 RESID 210 (T): N 113.573 113.573 118.785 -5.212 RESID 210 (T): C 175.876 175.876 175.921 -0.045 RESID 210 (T): CA 59.969 59.969 61.245 -1.276 RESID 210 (T): CB 70.921 70.921 70.072 0.849 RESID 210 (T): H 8.509 8.509 7.821 0.688 RESID 211 (L): N 122.818 122.818 125.817 -2.999 RESID 211 (L): C 179.156 179.156 178.387 0.769 RESID 211 (L): CA 57.717 57.717 58.342 -0.625 RESID 211 (L): CB 40.094 40.094 41.517 -1.423 RESID 211 (L): H 8.808 8.808 8.733 0.075 RESID 212 (E): N 117.954 117.954 118.415 -0.461 RESID 212 (E): C 179.562 179.562 178.981 0.581 RESID 212 (E): CA 59.912 59.912 60.106 -0.194 RESID 212 (E): CB 28.175 28.175 28.838 -0.663 RESID 212 (E): H 8.486 8.486 8.953 -0.467 RESID 213 (E): N 120.923 120.923 119.139 1.784 RESID 213 (E): C 180.145 180.145 179.224 0.921 RESID 213 (E): CA 59.008 59.008 59.334 -0.326 RESID 213 (E): CB 28.702 28.702 29.331 -0.629 RESID 213 (E): H 7.686 7.686 7.445 0.241 RESID 214 (M): N 120.367 120.367 119.087 1.280 RESID 214 (M): C 177.479 177.479 178.419 -0.940 RESID 214 (M): CA 59.799 59.799 59.755 0.044 RESID 214 (M): CB 32.189 32.189 32.685 -0.496 RESID 214 (M): H 8.438 8.438 8.445 -0.007 RESID 215 (M): N 117.265 117.265 119.336 -2.071 RESID 215 (M): C 179.727 179.727 178.168 1.559 RESID 215 (M): CA 58.940 58.940 58.466 0.474 RESID 215 (M): CB 31.807 31.807 32.060 -0.253 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 115.250 1.815 RESID 216 (T): C 176.723 176.723 177.245 -0.522 RESID 216 (T): CA 66.075 66.075 66.714 -0.639 RESID 216 (T): CB 68.120 68.120 68.668 -0.548 RESID 216 (T): H 8.238 8.238 8.008 0.230 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.435 -0.007 RESID 217 (A): CB 18.026 18.026 18.531 -0.505 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.303 -4.985 RESID 218 (C): C 175.569 175.569 174.059 1.510 RESID 218 (C): CA 59.945 59.945 57.879 2.067 RESID 218 (C): CB 27.627 27.627 28.199 -0.572 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.596 0.953 RESID 219 (Q): C 176.515 176.515 176.314 0.201 RESID 219 (Q): CA 57.863 57.863 57.316 0.547 RESID 219 (Q): CB 27.685 27.685 28.910 -1.225 RESID 219 (Q): H 7.437 7.437 7.433 0.004 RESID 220 (G): N 110.115 110.115 114.022 -3.907 RESID 220 (G): C 174.546 174.546 174.046 0.500 RESID 220 (G): CA 44.931 44.931 45.420 -0.489 RESID 220 (G): H 8.555 8.555 8.705 -0.150 N HA C CA CB H RESID 3 (V): -0.374 ----- -0.290 -1.847 -2.171 -0.119 RESID 4 (Q): 0.718 ----- 1.021 0.154 -0.828 -0.257 RESID 5 (N): 0.981 ----- 0.033 -3.439 -0.921 -0.069 RESID 6 (L): -2.865 ----- 1.405 -0.264 -1.430 -0.467 RESID 7 (Q): -1.597 ----- -0.099 0.339 -0.330 -0.448 RESID 8 (G): 0.738 ----- 0.221 -0.060 ----- 0.474 RESID 9 (Q): 1.036 ----- -0.322 -1.199 -0.671 -0.183 RESID 10 (M): -1.522 ----- -0.053 -0.630 -0.691 -0.214 RESID 11 (V): -3.589 ----- 0.025 0.258 -1.668 0.053 RESID 12 (H): -1.518 ----- ----- 1.345 0.897 0.178 RESID 13 (Q): -0.927 ----- 0.192 -0.231 0.654 0.062 RESID 14 (A): -2.412 ----- 0.199 -0.611 -1.502 0.112 RESID 15 (I): -0.368 ----- -1.873 -0.272 -0.680 -0.292 RESID 16 (S): 1.210 ----- -0.010 -0.864 -1.179 -0.027 RESID 17 (P): ----- ----- 0.717 -0.454 -0.670 ----- RESID 18 (R): -0.692 ----- 1.178 -0.168 -0.713 0.245 RESID 19 (T): 1.887 ----- -0.840 -1.172 -0.757 0.238 RESID 20 (L): 0.036 ----- -0.274 -0.774 -1.268 -0.457 RESID 21 (N): -1.271 ----- -0.107 -0.895 -0.546 0.182 RESID 22 (A): -1.220 ----- ----- -0.686 -0.716 -0.338 RESID 23 (W): ----- ----- -2.202 -2.083 -0.546 ----- RESID 24 (V): 0.073 ----- 0.429 0.017 -0.543 0.091 RESID 25 (K): -3.462 ----- 0.055 -1.033 -1.535 0.181 RESID 26 (V): ----- ----- -0.341 -1.179 ----- ----- RESID 27 (V): 1.666 ----- 1.265 -0.825 -0.905 -0.137 RESID 28 (E): 1.017 ----- -0.614 -0.484 -0.529 0.613 RESID 29 (E): -2.124 ----- -0.342 -0.055 -0.337 -0.013 RESID 30 (K): -4.079 ----- 1.009 0.934 1.551 0.015 RESID 31 (A): 0.136 ----- -2.943 -1.900 -1.478 0.474 RESID 32 (F): 0.159 ----- 0.374 3.215 -1.108 0.046 RESID 33 (S): -4.896 ----- -1.395 0.166 -0.222 -0.377 RESID 34 (P): ----- ----- 0.177 0.329 -1.016 ----- RESID 35 (E): 0.473 ----- -1.174 -0.674 0.268 -0.275 RESID 36 (V): -2.550 ----- -1.171 -1.523 -0.544 0.150 RESID 37 (I): -0.944 ----- 0.404 0.025 -1.439 -0.092 RESID 38 (P): ----- ----- 1.344 -1.049 -1.762 ----- RESID 39 (M): -0.785 ----- -1.096 0.010 -0.740 -0.589 RESID 40 (F): -0.120 ----- 1.432 -0.166 -1.233 -0.144 RESID 41 (S): 0.235 ----- 0.349 1.138 ----- 0.324 RESID 42 (A): -0.294 ----- 0.116 -0.282 -1.460 0.274 RESID 44 (S): 0.238 ----- 0.546 -0.047 -0.268 -0.202 RESID 45 (E): 1.953 ----- 0.554 0.206 -1.248 -0.177 RESID 46 (G): 3.532 ----- 0.552 0.169 ----- 0.636 RESID 47 (A): -4.618 ----- 1.171 0.675 -0.143 -0.093 RESID 48 (T): -6.587 ----- -0.086 -0.766 0.483 0.681 RESID 49 (P): ----- ----- -1.540 0.347 -1.878 ----- RESID 50 (Q): -0.898 ----- 1.000 0.673 0.094 0.454 RESID 51 (D): 0.099 ----- -0.801 -0.076 0.173 0.243 RESID 52 (L): 0.438 ----- 0.019 -0.413 -2.290 -0.258 RESID 53 (N): 0.746 ----- 0.545 -0.081 -1.713 0.221 RESID 54 (T): 2.144 ----- 0.237 -0.096 -1.188 0.368 RESID 55 (M): 0.084 ----- 0.091 0.374 -0.444 -0.073 RESID 56 (L): 0.073 ----- -0.106 -0.485 -1.184 0.470 RESID 57 (N): -1.009 ----- -0.229 -1.555 -1.153 -0.184 RESID 58 (T): -3.324 ----- -0.972 -1.616 -0.149 -0.345 RESID 59 (V): 5.060 ----- -0.992 2.058 -1.268 -0.200 RESID 60 (G): 2.648 ----- -0.841 -2.361 ----- 0.641 RESID 61 (G): 0.499 ----- -1.477 -1.087 ----- -0.181 RESID 62 (H): -2.828 ----- ----- -0.672 0.527 0.446 RESID 63 (Q): -4.895 ----- 1.050 0.338 -1.488 0.362 RESID 64 (A): 0.091 ----- 1.334 -0.570 -1.165 0.155 RESID 65 (A): 0.245 ----- -0.077 -0.586 -1.059 -0.323 RESID 66 (M): -3.039 ----- 1.383 -2.792 -2.901 -0.161 RESID 67 (Q): 1.264 ----- 0.173 -0.780 -1.944 -0.070 RESID 68 (M): 0.995 ----- 0.733 0.703 -0.169 -0.187 RESID 69 (L): 3.205 ----- -0.478 0.503 -0.438 -0.194 RESID 70 (K): -0.683 ----- 0.147 -0.857 -1.462 -0.050 RESID 71 (E): 1.284 ----- 0.111 -0.079 -0.820 0.225 RESID 72 (T): 0.350 ----- -0.534 -0.403 -0.584 0.066 RESID 73 (I): 0.924 ----- -0.743 -0.709 -0.880 -0.251 RESID 74 (N): -0.690 ----- 1.204 -0.960 -1.326 -0.364 RESID 75 (E): 1.849 ----- 0.914 -0.420 -1.013 0.049 RESID 76 (E): 2.134 ----- 0.964 -0.672 -2.297 -0.014 RESID 77 (A): 3.023 ----- -0.694 -0.437 -1.346 0.303 RESID 78 (A): -0.494 ----- 1.140 -0.414 -1.494 -0.243 RESID 79 (E): 2.059 ----- 0.102 -0.766 -1.201 -0.035 RESID 80 (W): -1.402 ----- 1.700 0.673 -0.850 -0.442 RESID 81 (D): 1.193 ----- 0.191 0.260 -1.425 -0.010 RESID 82 (R): 2.338 ----- -0.453 0.534 -0.416 0.372 RESID 83 (L): -0.550 ----- -0.457 -1.744 -0.794 -0.171 RESID 84 (H): 1.668 ----- ----- -0.075 -2.266 -0.103 RESID 85 (P): ----- ----- 0.378 0.222 -1.260 ----- RESID 86 (V): 1.032 ----- 0.910 -0.939 -0.263 -0.129 RESID 87 (H): -0.177 ----- ----- -0.136 -1.739 0.275 RESID 88 (A): -0.624 ----- -0.411 -0.678 -1.078 -0.089 RESID 89 (G): 0.250 ----- -1.689 -0.126 ----- -0.283 RESID 90 (P): ----- ----- 0.715 -0.019 -1.238 ----- RESID 91 (I): 0.098 ----- -0.349 -0.044 -0.183 0.042 RESID 92 (A): 0.150 ----- -1.900 -0.863 -1.443 -0.100 RESID 93 (P): ----- ----- 0.982 -0.876 -1.246 ----- RESID 94 (G): 8.561 ----- 0.353 -0.040 ----- 0.475 RESID 95 (Q): 1.517 ----- 0.063 -0.188 -2.551 -0.103 RESID 96 (M): 1.335 ----- 0.636 0.037 -1.615 0.017 RESID 97 (R): -2.955 ----- -0.970 -1.700 -2.362 0.084 RESID 98 (E): -1.561 ----- -0.478 -1.038 -0.888 -0.090 RESID 99 (P): ----- ----- 0.767 0.202 ----- ----- RESID 100 (R): 1.607 ----- -0.012 -2.382 -2.155 1.113 RESID 101 (G): 7.890 ----- -0.025 0.625 ----- 2.338 RESID 102 (S): -0.478 ----- 1.112 -0.714 -1.005 0.767 RESID 103 (D): -0.468 ----- 1.715 -0.612 0.229 -0.051 RESID 104 (I): 7.075 ----- -3.803 1.290 -1.721 -0.091 RESID 105 (A): -5.693 ----- -0.328 -1.532 -1.554 -0.653 RESID 106 (G): -4.341 ----- -1.768 -0.816 ----- -0.376 RESID 107 (T): -1.351 ----- 1.224 -1.475 -0.749 0.232 RESID 108 (T): -5.413 ----- -0.715 -1.151 -0.915 -0.520 RESID 109 (S): -3.612 ----- 0.909 -3.590 1.202 -0.860 RESID 110 (T): -3.827 ----- 0.426 -2.491 0.537 0.455 RESID 111 (L): -2.691 ----- -0.230 -1.143 -1.618 0.135 RESID 112 (Q): -1.814 ----- 1.772 -0.592 -0.909 -0.652 RESID 113 (E): 2.532 ----- -1.296 -0.973 -0.388 -0.886 RESID 114 (Q): -1.423 ----- -0.535 0.181 -1.962 -0.278 RESID 115 (I): -1.587 ----- 1.406 0.214 -0.433 -0.062 RESID 116 (G): 3.317 ----- -0.732 -0.136 ----- -0.122 RESID 117 (W): -1.593 ----- 0.704 1.930 -2.447 0.153 RESID 118 (M): -1.164 ----- 0.117 0.441 0.909 0.097 RESID 119 (T): -4.341 ----- -0.760 -0.827 -0.114 -0.003 RESID 120 (H): 0.094 ----- ----- -0.282 -3.093 -0.598 RESID 121 (N): -0.669 ----- -1.256 -2.371 0.680 -0.365 RESID 123 (P): ----- ----- 1.241 0.472 -0.445 ----- RESID 124 (I): 0.572 ----- 1.582 0.682 -1.161 -0.376 RESID 125 (P): ----- ----- -0.082 0.386 -2.258 ----- RESID 126 (V): -2.820 ----- -0.630 -0.160 -0.818 0.924 RESID 127 (G): -1.830 ----- -0.917 -0.483 ----- -0.705 RESID 128 (E): -0.387 ----- 0.781 -1.158 -1.050 -0.077 RESID 129 (I): 1.436 ----- -1.153 -0.153 -0.514 0.061 RESID 130 (Y): -2.301 ----- 1.167 -4.668 -1.961 -0.470 RESID 131 (K): -2.702 ----- -0.845 0.217 -1.094 0.077 RESID 132 (R): -1.622 ----- 0.420 -0.134 -1.666 -0.326 RESID 133 (W): 3.668 ----- -0.528 -0.888 -0.119 0.298 RESID 134 (I): -0.356 ----- -0.056 -0.816 -0.557 0.446 RESID 135 (I): 1.555 ----- 0.374 0.379 -1.100 0.599 RESID 136 (L): 2.001 ----- 1.827 0.324 -1.096 -0.022 RESID 137 (G): 1.533 ----- -0.577 -0.044 ----- 0.108 RESID 138 (L): 0.549 ----- 0.215 -0.180 -0.603 1.006 RESID 139 (N): 0.201 ----- 0.384 0.007 0.186 0.281 RESID 140 (K): -0.838 ----- -0.121 1.055 -0.412 -0.063 RESID 141 (I): -0.014 ----- 0.721 -0.851 -0.711 -0.014 RESID 142 (V): -2.101 ----- 1.134 -1.294 -1.065 0.098 RESID 143 (R): -0.190 ----- -0.895 -1.234 -1.146 -0.560 RESID 144 (M): -0.040 ----- -0.550 -0.955 -0.852 0.137 RESID 145 (Y): -1.441 ----- 0.554 -1.848 -0.742 0.049 RESID 146 (S): 5.970 ----- ----- -1.804 -1.121 0.148 RESID 147 (P): ----- ----- 1.438 -0.053 -1.503 ----- RESID 148 (T): -1.236 ----- 0.998 -0.156 -2.040 0.204 RESID 149 (S): -0.089 ----- 1.959 -0.877 -0.708 -0.232 RESID 150 (I): 1.206 ----- 0.455 -0.005 -0.213 -0.182 RESID 151 (L): -2.908 ----- 1.193 -1.505 -1.492 -0.475 RESID 152 (D): 2.708 ----- 0.606 0.581 1.067 -0.671 RESID 153 (I): -1.601 ----- -0.962 -1.240 -1.100 0.007 RESID 154 (R): -1.892 ----- 0.729 -0.246 -1.077 0.229 RESID 155 (Q): 1.642 ----- 0.851 -0.813 -2.664 -0.013 RESID 156 (G): 3.376 ----- -1.381 1.248 ----- 0.765 RESID 157 (P): ----- ----- -0.374 0.550 -2.436 ----- RESID 158 (K): -1.720 ----- -0.103 -1.552 -1.839 0.436 RESID 159 (E): 4.098 ----- -0.142 -0.664 0.696 -0.620 RESID 160 (P): ----- ----- 0.595 -0.245 -0.572 ----- RESID 161 (F): 3.406 ----- -0.116 0.119 -1.317 0.225 RESID 162 (R): -1.520 ----- -0.513 0.183 -0.054 0.693 RESID 163 (D): -0.906 ----- 0.506 0.151 -1.351 -0.829 RESID 164 (Y): 2.948 ----- -1.795 -1.897 -0.898 -0.081 RESID 165 (V): 1.560 ----- 0.095 -0.928 -0.585 0.211 RESID 166 (D): -1.543 ----- 0.204 -0.193 -0.179 -0.334 RESID 167 (R): -0.057 ----- 0.272 0.541 -0.049 -0.083 RESID 168 (F): 3.301 ----- 0.109 -0.163 -0.371 0.367 RESID 169 (Y): -2.772 ----- 1.606 1.054 -2.120 -0.134 RESID 170 (K): 1.491 ----- 0.478 -0.387 -0.900 -0.161 RESID 171 (T): 0.833 ----- -0.790 -0.335 -0.846 -0.264 RESID 172 (L): 0.226 ----- 0.304 -0.473 -0.376 -0.247 RESID 173 (R): -0.924 ----- 0.135 -0.408 -0.582 -0.053 RESID 174 (A): 3.452 ----- 1.474 0.825 -1.442 0.252 RESID 175 (E): -0.809 ----- ----- 1.315 -1.462 0.502 RESID 176 (Q): ----- ----- 1.327 0.933 0.517 ----- RESID 177 (A): -2.791 ----- 1.856 1.507 -2.779 -0.057 RESID 178 (S): -0.269 ----- -1.243 -0.421 -0.966 -0.159 RESID 179 (Q): -1.072 ----- ----- -2.695 -0.083 -0.565 RESID 182 (K): ----- ----- -1.767 ----- ----- ----- RESID 183 (N): 0.522 ----- -1.573 -2.563 -0.232 0.042 RESID 184 (A): 1.739 ----- -1.078 -1.853 -0.299 0.476 RESID 185 (A): 1.105 ----- -0.397 -2.615 -0.958 0.355 RESID 186 (T): 3.463 ----- -1.080 -1.117 -0.230 0.037 RESID 187 (E): -0.658 ----- 0.186 0.507 -1.913 0.332 RESID 188 (T): 3.152 ----- 0.524 1.136 -2.101 -0.541 RESID 189 (L): -1.173 ----- -0.256 -0.627 -0.545 -0.033 RESID 190 (L): 0.551 ----- 2.463 -0.328 -0.626 -0.087 RESID 191 (V): 2.560 ----- -1.403 0.243 -0.757 -0.090 RESID 192 (Q): -3.944 ----- -0.032 -0.184 -0.642 -0.746 RESID 193 (N): 0.551 ----- 0.916 -0.372 -1.448 -0.693 RESID 194 (A): 2.378 ----- -1.090 -0.636 -1.727 -0.250 RESID 195 (N): -0.034 ----- -2.385 -1.230 -2.812 0.764 RESID 196 (P): ----- ----- 0.778 0.274 -0.611 ----- RESID 197 (D): -0.313 ----- 0.829 0.594 -0.407 -1.514 RESID 198 (C): -3.113 ----- 0.546 1.568 -0.648 0.439 RESID 199 (K): 0.894 ----- -0.462 0.853 -1.012 0.806 RESID 200 (T): 0.717 ----- -0.140 0.455 -0.105 -0.188 RESID 201 (I): 0.997 ----- 0.117 -0.005 -0.587 -0.341 RESID 202 (L): -1.247 ----- 1.682 -0.628 -0.448 -0.083 RESID 203 (K): 0.950 ----- 1.245 0.391 -1.871 -0.049 RESID 204 (A): -0.525 ----- 1.200 1.145 -1.835 -0.345 RESID 205 (L): -1.699 ----- 0.981 1.774 -1.411 0.134 RESID 206 (G): -2.560 ----- -3.289 -0.409 ----- -0.995 RESID 207 (P): ----- ----- 0.504 -0.903 -1.161 ----- RESID 208 (G): 3.009 ----- 0.967 0.462 ----- 0.368 RESID 209 (A): -1.254 ----- 0.277 -0.454 -0.817 -0.752 RESID 210 (T): -5.212 ----- -0.045 -1.276 0.849 0.688 RESID 211 (L): -2.999 ----- 0.769 -0.625 -1.423 0.075 RESID 212 (E): -0.461 ----- 0.581 -0.194 -0.663 -0.467 RESID 213 (E): 1.784 ----- 0.921 -0.326 -0.629 0.241 RESID 214 (M): 1.280 ----- -0.940 0.044 -0.496 -0.007 RESID 215 (M): -2.071 ----- 1.559 0.474 -0.253 0.276 RESID 216 (T): 1.815 ----- -0.522 -0.639 -0.548 0.230 RESID 217 (A): -1.282 ----- 0.993 -0.007 -0.505 -0.278 RESID 218 (C): -4.985 ----- 1.510 2.067 -0.572 -0.343 RESID 219 (Q): 0.953 ----- 0.201 0.547 -1.225 0.004 RESID 220 (G): -3.907 ----- 0.500 -0.489 ----- -0.150 DATA CS_STAT_INFO N RMS: 2.413 ppm Count: 196 Average Difference: 0.121 +/- 2.416 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 206 Average Difference: -0.083 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 214 Average Difference: 0.362 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 196 Average Difference: 0.940 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.006 +/- 0.428 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.115 4.676 RESID 2 (I): C 175.063 175.063 174.703 0.360 RESID 2 (I): CA 60.065 60.065 59.796 0.269 RESID 2 (I): CB 36.867 36.867 41.202 -4.335 RESID 2 (I): H 8.831 8.831 8.027 0.804 RESID 3 (V): N 123.354 123.354 123.730 -0.376 RESID 3 (V): C 173.617 173.617 173.914 -0.297 RESID 3 (V): CA 58.823 58.823 60.695 -1.872 RESID 3 (V): CB 34.329 34.329 36.492 -2.163 RESID 3 (V): H 8.860 8.860 8.974 -0.114 RESID 4 (Q): N 122.481 122.481 121.653 0.828 RESID 4 (Q): C 176.888 176.888 175.950 0.938 RESID 4 (Q): CA 54.550 54.550 54.387 0.163 RESID 4 (Q): CB 29.830 29.830 30.740 -0.910 RESID 4 (Q): H 8.296 8.296 8.564 -0.268 RESID 5 (N): N 124.947 124.947 123.998 0.949 RESID 5 (N): C 177.119 177.119 177.030 0.089 RESID 5 (N): CA 50.735 50.735 53.926 -3.191 RESID 5 (N): CB 38.044 38.044 38.847 -0.803 RESID 5 (N): H 8.826 8.826 8.813 0.012 RESID 6 (L): N 119.183 119.183 121.676 -2.493 RESID 6 (L): C 178.117 178.117 176.746 1.371 RESID 6 (L): CA 56.988 56.988 57.290 -0.302 RESID 6 (L): CB 40.486 40.486 41.903 -1.417 RESID 6 (L): H 8.105 8.105 8.515 -0.410 RESID 7 (Q): N 116.388 116.388 118.168 -1.780 RESID 7 (Q): C 176.227 176.227 176.324 -0.097 RESID 7 (Q): CA 55.791 55.791 55.525 0.266 RESID 7 (Q): CB 27.704 27.704 28.256 -0.552 RESID 7 (Q): H 7.501 7.501 7.932 -0.431 RESID 8 (G): N 108.183 108.183 107.536 0.647 RESID 8 (G): C 174.173 174.173 173.909 0.264 RESID 8 (G): CA 45.064 45.064 45.134 -0.070 RESID 8 (G): H 8.026 8.026 7.559 0.467 RESID 9 (Q): N 120.487 120.487 119.419 1.068 RESID 9 (Q): C 175.131 175.131 175.441 -0.310 RESID 9 (Q): CA 53.886 53.886 55.055 -1.169 RESID 9 (Q): CB 28.735 28.735 29.404 -0.669 RESID 9 (Q): H 7.851 7.851 8.029 -0.178 RESID 10 (M): N 121.210 121.210 122.652 -1.442 RESID 10 (M): C 175.932 175.932 175.998 -0.066 RESID 10 (M): CA 53.785 53.785 54.306 -0.521 RESID 10 (M): CB 30.347 30.347 30.996 -0.649 RESID 10 (M): H 8.400 8.400 8.615 -0.215 RESID 11 (V): N 120.416 120.416 123.948 -3.532 RESID 11 (V): C 174.205 174.205 174.194 0.011 RESID 11 (V): CA 59.235 59.235 58.966 0.269 RESID 11 (V): CB 34.596 34.596 36.278 -1.682 RESID 11 (V): H 9.040 9.040 8.990 0.050 RESID 12 (H): N 121.909 121.909 123.467 -1.558 RESID 12 (H): CA 56.870 56.870 55.504 1.366 RESID 12 (H): CB 31.668 31.668 30.764 0.904 RESID 12 (H): H 8.642 8.642 8.463 0.179 RESID 13 (Q): N 126.082 126.082 127.010 -0.928 RESID 13 (Q): C 173.720 173.720 173.542 0.178 RESID 13 (Q): CA 53.626 53.626 53.855 -0.229 RESID 13 (Q): CB 31.475 31.475 30.807 0.668 RESID 13 (Q): H 7.896 7.896 7.844 0.052 RESID 14 (A): N 125.781 125.781 128.190 -2.409 RESID 14 (A): C 178.131 178.131 177.939 0.192 RESID 14 (A): CA 51.739 51.739 52.345 -0.606 RESID 14 (A): CB 18.009 18.009 19.524 -1.515 RESID 14 (A): H 8.247 8.247 8.120 0.127 RESID 15 (I): N 121.877 121.877 122.222 -0.345 RESID 15 (I): C 174.650 174.650 176.534 -1.884 RESID 15 (I): CA 61.603 61.603 61.891 -0.288 RESID 15 (I): CB 37.613 37.613 38.294 -0.681 RESID 15 (I): H 8.202 8.202 8.483 -0.281 RESID 16 (S): N 123.697 123.697 122.480 1.217 RESID 16 (S): C 174.298 174.298 174.307 -0.009 RESID 16 (S): CA 55.836 55.836 56.697 -0.861 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.412 -0.028 RESID 17 (P): C 178.827 178.827 178.269 0.558 RESID 17 (P): CA 64.869 64.869 65.262 -0.393 RESID 17 (P): CB 31.142 31.142 31.848 -0.706 RESID 18 (R): N 116.504 116.504 116.595 -0.091 RESID 18 (R): C 179.351 179.351 178.629 0.722 RESID 18 (R): CA 58.833 58.833 58.991 -0.158 RESID 18 (R): CB 28.926 28.926 29.585 -0.659 RESID 18 (R): H 7.897 7.897 7.651 0.246 RESID 19 (T): N 119.908 119.908 118.726 1.182 RESID 19 (T): C 175.817 175.817 176.581 -0.764 RESID 19 (T): CA 65.762 65.762 66.904 -1.142 RESID 19 (T): CB 67.762 67.762 68.490 -0.728 RESID 19 (T): H 7.618 7.618 7.393 0.225 RESID 20 (L): N 121.346 121.346 121.314 0.032 RESID 20 (L): C 178.591 178.591 178.875 -0.284 RESID 20 (L): CA 57.830 57.830 58.605 -0.775 RESID 20 (L): CB 40.426 40.426 41.698 -1.272 RESID 20 (L): H 7.956 7.956 8.417 -0.461 RESID 21 (N): N 116.331 116.331 117.598 -1.267 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.607 -0.928 RESID 21 (N): CB 37.657 37.657 38.205 -0.548 RESID 21 (N): H 8.517 8.517 8.337 0.180 RESID 22 (A): N 122.526 122.526 123.744 -1.218 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.130 -0.721 RESID 22 (A): H 7.702 7.702 8.042 -0.340 RESID 23 (W): C 175.906 175.906 177.670 -1.764 RESID 23 (W): CA 58.122 58.122 60.234 -2.112 RESID 23 (W): CB 29.341 29.341 29.837 -0.496 RESID 24 (V): N 118.480 118.480 118.408 0.072 RESID 24 (V): C 178.306 178.306 177.885 0.421 RESID 24 (V): CA 66.097 66.097 66.079 0.018 RESID 24 (V): CB 30.675 30.675 31.215 -0.540 RESID 24 (V): H 8.221 8.221 8.132 0.089 RESID 25 (K): N 118.035 118.035 121.495 -3.460 RESID 25 (K): C 178.704 178.704 178.657 0.047 RESID 25 (K): CA 58.386 58.386 59.430 -1.044 RESID 25 (K): CB 30.792 30.792 32.331 -1.539 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.829 -0.360 RESID 26 (V): CA 65.601 65.601 66.795 -1.194 RESID 27 (V): N 120.533 120.533 118.888 1.645 RESID 27 (V): C 179.017 179.017 177.779 1.238 RESID 27 (V): CA 65.302 65.302 66.145 -0.843 RESID 27 (V): CB 29.846 29.846 30.765 -0.918 RESID 27 (V): H 7.246 7.246 7.394 -0.148 RESID 28 (E): N 119.999 119.999 118.998 1.001 RESID 28 (E): C 178.548 178.548 179.194 -0.646 RESID 28 (E): CA 58.829 58.829 59.329 -0.500 RESID 28 (E): CB 28.996 28.996 29.543 -0.547 RESID 28 (E): H 8.163 8.163 7.565 0.598 RESID 29 (E): N 116.358 116.358 118.497 -2.139 RESID 29 (E): C 178.425 178.425 178.810 -0.385 RESID 29 (E): CA 58.042 58.042 58.121 -0.079 RESID 29 (E): CB 29.953 29.953 30.312 -0.359 RESID 29 (E): H 8.002 8.002 8.038 -0.036 RESID 30 (K): N 115.943 115.943 120.088 -4.145 RESID 30 (K): C 176.723 176.723 175.772 0.951 RESID 30 (K): CA 54.979 54.979 54.132 0.847 RESID 30 (K): CB 31.428 31.428 29.933 1.494 RESID 30 (K): H 8.310 8.310 8.327 -0.017 RESID 31 (A): N 123.665 123.665 123.630 0.035 RESID 31 (A): C 174.015 174.015 177.139 -3.124 RESID 31 (A): CA 52.642 52.642 54.757 -2.115 RESID 31 (A): CB 16.588 16.588 18.451 -1.863 RESID 31 (A): H 7.781 7.781 7.406 0.375 RESID 32 (F): N 113.862 113.862 113.961 -0.099 RESID 32 (F): C 174.661 174.661 174.213 0.448 RESID 32 (F): CA 57.609 57.609 54.806 2.803 RESID 32 (F): CB 36.578 36.578 38.171 -1.593 RESID 32 (F): H 7.179 7.179 7.514 -0.335 RESID 33 (S): N 114.864 114.864 119.529 -4.665 RESID 33 (S): C 173.330 173.330 174.498 -1.168 RESID 33 (S): CA 56.575 56.575 56.353 0.222 RESID 33 (S): CB 62.710 62.710 62.654 0.056 RESID 33 (S): H 7.105 7.105 7.470 -0.365 RESID 34 (P): C 178.587 178.587 178.142 0.445 RESID 34 (P): CA 65.758 65.758 65.377 0.381 RESID 34 (P): CB 30.853 30.853 31.775 -0.922 RESID 35 (E): N 116.240 116.240 115.539 0.701 RESID 35 (E): C 177.344 177.344 178.079 -0.735 RESID 35 (E): CA 58.325 58.325 58.916 -0.591 RESID 35 (E): CB 28.896 28.896 28.457 0.439 RESID 35 (E): H 8.506 8.506 8.415 0.091 RESID 36 (V): N 117.206 117.206 119.741 -2.535 RESID 36 (V): C 176.812 176.812 178.013 -1.201 RESID 36 (V): CA 64.643 64.643 66.162 -1.518 RESID 36 (V): CB 30.708 30.708 31.259 -0.551 RESID 36 (V): H 8.179 8.179 8.021 0.158 RESID 37 (I): N 119.576 119.576 120.520 -0.944 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.263 0.031 RESID 37 (I): CB 34.031 34.031 35.467 -1.436 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 178.869 1.339 RESID 38 (P): CA 64.991 64.991 66.021 -1.030 RESID 38 (P): CB 29.647 29.647 31.403 -1.756 RESID 39 (M): N 116.413 116.413 117.182 -0.769 RESID 39 (M): C 177.328 177.328 178.440 -1.112 RESID 39 (M): CA 57.774 57.774 57.459 0.315 RESID 39 (M): CB 31.107 31.107 31.748 -0.641 RESID 39 (M): H 7.024 7.024 7.611 -0.587 RESID 40 (F): N 120.989 120.989 121.172 -0.183 RESID 40 (F): C 178.739 178.739 177.377 1.362 RESID 40 (F): CA 61.458 61.458 61.622 -0.164 RESID 40 (F): CB 37.571 37.571 38.787 -1.216 RESID 40 (F): H 8.736 8.736 8.895 -0.159 RESID 41 (S): N 114.834 114.834 114.600 0.234 RESID 41 (S): C 175.784 175.784 175.444 0.340 RESID 41 (S): CA 61.979 61.979 60.854 1.125 RESID 41 (S): H 8.329 8.329 8.003 0.326 RESID 42 (A): N 122.458 122.458 122.755 -0.297 RESID 42 (A): C 180.324 180.324 180.218 0.106 RESID 42 (A): CA 54.372 54.372 54.655 -0.283 RESID 42 (A): CB 17.418 17.418 18.884 -1.466 RESID 42 (A): H 7.710 7.710 7.438 0.272 RESID 44 (S): N 109.668 109.668 109.439 0.229 RESID 44 (S): C 174.789 174.789 174.257 0.532 RESID 44 (S): CA 57.032 57.032 57.063 -0.031 RESID 44 (S): CB 62.801 62.801 63.023 -0.222 RESID 44 (S): H 7.079 7.079 7.293 -0.214 RESID 45 (E): N 125.622 125.622 123.651 1.971 RESID 45 (E): C 178.227 178.227 177.677 0.550 RESID 45 (E): CA 57.752 57.752 57.542 0.210 RESID 45 (E): CB 28.288 28.288 29.539 -1.251 RESID 45 (E): H 7.015 7.015 7.194 -0.179 RESID 46 (G): N 115.828 115.828 112.276 3.552 RESID 46 (G): C 174.318 174.318 173.772 0.546 RESID 46 (G): CA 45.438 45.438 45.270 0.168 RESID 46 (G): H 9.212 9.212 8.575 0.637 RESID 47 (A): N 120.284 120.284 124.900 -4.616 RESID 47 (A): C 178.457 178.457 177.283 1.174 RESID 47 (A): CA 52.699 52.699 52.028 0.671 RESID 47 (A): CB 19.291 19.291 19.436 -0.145 RESID 47 (A): H 7.416 7.416 7.510 -0.094 RESID 48 (T): N 109.449 109.449 115.980 -6.531 RESID 48 (T): C 174.625 174.625 174.724 -0.099 RESID 48 (T): CA 59.499 59.499 60.287 -0.788 RESID 48 (T): CB 68.913 68.913 68.428 0.485 RESID 48 (T): H 8.718 8.718 8.032 0.686 RESID 49 (P): C 176.943 176.943 178.468 -1.525 RESID 49 (P): CA 66.751 66.751 66.396 0.355 RESID 49 (P): CB 29.736 29.736 31.611 -1.875 RESID 50 (Q): N 116.424 116.424 117.373 -0.949 RESID 50 (Q): C 178.919 178.919 177.905 1.014 RESID 50 (Q): CA 59.693 59.693 59.027 0.666 RESID 50 (Q): CB 28.084 28.084 27.976 0.108 RESID 50 (Q): H 8.342 8.342 7.905 0.437 RESID 51 (D): N 120.826 120.826 120.773 0.053 RESID 51 (D): C 178.224 178.224 179.027 -0.803 RESID 51 (D): CA 57.228 57.228 57.312 -0.084 RESID 51 (D): CB 40.617 40.617 40.446 0.171 RESID 51 (D): H 7.919 7.919 7.676 0.243 RESID 52 (L): N 120.317 120.317 119.984 0.333 RESID 52 (L): C 178.982 178.982 179.082 -0.100 RESID 52 (L): CA 57.690 57.690 57.965 -0.275 RESID 52 (L): CB 39.442 39.442 41.775 -2.333 RESID 52 (L): H 8.039 8.039 8.342 -0.303 RESID 53 (N): N 118.163 118.163 117.362 0.801 RESID 53 (N): C 178.149 178.149 177.563 0.586 RESID 53 (N): CA 56.040 56.040 56.050 -0.010 RESID 53 (N): CB 36.716 36.716 38.378 -1.662 RESID 53 (N): H 8.595 8.595 8.377 0.218 RESID 54 (T): N 120.183 120.183 118.080 2.103 RESID 54 (T): C 177.093 177.093 176.877 0.216 RESID 54 (T): CA 66.747 66.747 66.866 -0.119 RESID 54 (T): CB 67.605 67.605 68.785 -1.180 RESID 54 (T): H 8.362 8.362 7.991 0.371 RESID 55 (M): N 120.374 120.374 120.242 0.132 RESID 55 (M): C 179.477 179.477 179.393 0.084 RESID 55 (M): CA 59.922 59.922 59.554 0.368 RESID 55 (M): CB 32.091 32.091 32.530 -0.439 RESID 55 (M): H 7.905 7.905 7.985 -0.080 RESID 56 (L): N 121.034 121.034 120.974 0.060 RESID 56 (L): C 178.977 178.977 179.089 -0.112 RESID 56 (L): CA 57.690 57.690 58.164 -0.474 RESID 56 (L): CB 40.223 40.223 41.419 -1.196 RESID 56 (L): H 8.525 8.525 8.063 0.462 RESID 57 (N): N 116.447 116.447 117.461 -1.014 RESID 57 (N): C 177.102 177.102 177.320 -0.218 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.646 -1.156 RESID 57 (N): H 8.375 8.375 8.559 -0.184 RESID 58 (T): N 111.724 111.724 115.031 -3.307 RESID 58 (T): C 174.958 174.958 175.922 -0.964 RESID 58 (T): CA 63.653 63.653 65.269 -1.616 RESID 58 (T): CB 68.986 68.986 69.135 -0.149 RESID 58 (T): H 7.483 7.483 7.825 -0.342 RESID 59 (V): N 120.153 120.153 115.094 5.059 RESID 59 (V): C 175.994 175.994 176.976 -0.982 RESID 59 (V): CA 62.564 62.564 60.499 2.065 RESID 59 (V): CB 30.523 30.523 31.785 -1.262 RESID 59 (V): H 7.307 7.307 7.502 -0.195 RESID 60 (G): N 113.309 113.309 110.658 2.651 RESID 60 (G): C 174.472 174.472 175.305 -0.833 RESID 60 (G): CA 44.892 44.892 47.248 -2.356 RESID 60 (G): H 8.197 8.197 7.549 0.648 RESID 61 (G): N 108.981 108.981 108.468 0.513 RESID 61 (G): C 173.931 173.931 175.395 -1.464 RESID 61 (G): CA 44.938 44.938 46.016 -1.078 RESID 61 (G): H 8.205 8.205 8.376 -0.171 RESID 62 (H): N 119.423 119.423 122.248 -2.825 RESID 62 (H): CA 55.375 55.375 56.024 -0.649 RESID 62 (H): CB 28.338 28.338 27.810 0.528 RESID 62 (H): H 8.249 8.249 7.788 0.461 RESID 63 (Q): N 120.112 120.112 124.965 -4.853 RESID 63 (Q): C 178.619 178.619 177.540 1.079 RESID 63 (Q): CA 60.016 60.016 59.651 0.365 RESID 63 (Q): CB 27.470 27.470 28.940 -1.470 RESID 63 (Q): H 8.312 8.312 7.911 0.401 RESID 64 (A): N 122.070 122.070 121.927 0.143 RESID 64 (A): C 180.645 180.645 179.282 1.363 RESID 64 (A): CA 54.363 54.363 54.904 -0.541 RESID 64 (A): CB 16.830 16.830 17.936 -1.106 RESID 64 (A): H 8.646 8.646 8.434 0.212 RESID 65 (A): N 122.101 122.101 121.832 0.269 RESID 65 (A): C 179.165 179.165 179.225 -0.060 RESID 65 (A): CA 54.323 54.323 54.892 -0.569 RESID 65 (A): CB 17.403 17.403 18.420 -1.017 RESID 65 (A): H 7.938 7.938 8.193 -0.255 RESID 66 (M): N 115.922 115.922 118.958 -3.036 RESID 66 (M): C 179.437 179.437 178.042 1.395 RESID 66 (M): CA 56.210 56.210 58.984 -2.775 RESID 66 (M): CB 29.680 29.680 32.559 -2.879 RESID 66 (M): H 8.328 8.328 8.465 -0.137 RESID 67 (Q): N 120.598 120.598 119.603 0.995 RESID 67 (Q): C 178.374 178.374 178.455 -0.081 RESID 67 (Q): CA 58.420 58.420 59.148 -0.728 RESID 67 (Q): CB 26.882 26.882 28.676 -1.794 RESID 67 (Q): H 8.174 8.174 8.140 0.034 RESID 68 (M): N 119.693 119.693 118.270 1.423 RESID 68 (M): C 179.669 179.669 178.980 0.689 RESID 68 (M): CA 58.406 58.406 57.498 0.908 RESID 68 (M): CB 31.717 31.717 32.010 -0.293 RESID 68 (M): H 7.557 7.557 7.727 -0.170 RESID 69 (L): N 123.248 123.248 120.061 3.187 RESID 69 (L): C 178.454 178.454 178.937 -0.483 RESID 69 (L): CA 58.521 58.521 58.026 0.495 RESID 69 (L): CB 40.712 40.712 41.156 -0.444 RESID 69 (L): H 8.287 8.287 8.487 -0.200 RESID 70 (K): N 119.528 119.528 120.421 -0.893 RESID 70 (K): C 178.891 178.891 178.707 0.184 RESID 70 (K): CA 59.369 59.369 60.334 -0.965 RESID 70 (K): CB 30.800 30.800 32.309 -1.509 RESID 70 (K): H 8.306 8.306 8.384 -0.078 RESID 71 (E): N 119.059 119.059 117.805 1.254 RESID 71 (E): C 179.464 179.464 179.160 0.304 RESID 71 (E): CA 59.103 59.103 59.462 -0.359 RESID 71 (E): CB 28.395 28.395 29.669 -1.274 RESID 71 (E): H 8.163 8.163 7.946 0.217 RESID 72 (T): N 117.976 117.976 117.335 0.641 RESID 72 (T): C 175.916 175.916 176.335 -0.419 RESID 72 (T): CA 66.907 66.907 67.326 -0.419 RESID 72 (T): CB 68.163 68.163 68.785 -0.622 RESID 72 (T): H 7.794 7.794 7.707 0.087 RESID 73 (I): N 122.293 122.293 121.860 0.433 RESID 73 (I): C 176.844 176.844 177.549 -0.705 RESID 73 (I): CA 65.347 65.347 65.588 -0.241 RESID 73 (I): CB 37.020 37.020 37.935 -0.915 RESID 73 (I): H 8.260 8.260 8.512 -0.253 RESID 74 (N): N 116.956 116.956 117.769 -0.813 RESID 74 (N): C 178.642 178.642 177.617 1.025 RESID 74 (N): CA 55.588 55.588 56.537 -0.949 RESID 74 (N): CB 37.023 37.023 38.352 -1.329 RESID 74 (N): H 8.165 8.165 8.554 -0.389 RESID 75 (E): N 122.128 122.128 119.611 2.517 RESID 75 (E): C 179.549 179.549 178.890 0.659 RESID 75 (E): CA 58.896 58.896 59.243 -0.347 RESID 75 (E): CB 28.408 28.408 29.218 -0.810 RESID 75 (E): H 7.915 7.915 7.920 -0.005 RESID 76 (E): N 120.857 120.857 118.938 1.919 RESID 76 (E): C 179.419 179.419 178.480 0.939 RESID 76 (E): CA 57.647 57.647 58.275 -0.628 RESID 76 (E): CB 26.078 26.078 28.316 -2.238 RESID 76 (E): H 8.090 8.090 8.158 -0.068 RESID 77 (A): N 124.318 124.318 121.284 3.034 RESID 77 (A): C 178.886 178.886 179.593 -0.707 RESID 77 (A): CA 54.437 54.437 54.876 -0.439 RESID 77 (A): CB 16.640 16.640 17.988 -1.349 RESID 77 (A): H 8.246 8.246 7.936 0.310 RESID 78 (A): N 119.667 119.667 120.610 -0.943 RESID 78 (A): C 181.374 181.374 179.615 1.759 RESID 78 (A): CA 54.261 54.261 54.768 -0.507 RESID 78 (A): CB 16.777 16.777 18.302 -1.525 RESID 78 (A): H 7.439 7.439 7.617 -0.178 RESID 79 (E): N 121.472 121.472 118.492 2.980 RESID 79 (E): C 178.435 178.435 178.477 -0.042 RESID 79 (E): CA 58.099 58.099 58.518 -0.419 RESID 79 (E): CB 28.086 28.086 29.304 -1.218 RESID 79 (E): H 7.696 7.696 7.650 0.046 RESID 80 (W): N 121.572 121.572 122.984 -1.412 RESID 80 (W): C 179.617 179.617 177.826 1.791 RESID 80 (W): CA 61.361 61.361 60.731 0.630 RESID 80 (W): CB 28.839 28.839 29.572 -0.733 RESID 80 (W): H 8.413 8.413 8.846 -0.433 RESID 81 (D): N 120.002 120.002 119.615 0.387 RESID 81 (D): C 178.558 178.558 178.104 0.454 RESID 81 (D): CA 57.136 57.136 56.803 0.334 RESID 81 (D): CB 38.951 38.951 40.485 -1.534 RESID 81 (D): H 8.161 8.161 8.192 -0.031 RESID 82 (R): N 121.010 121.010 119.042 1.968 RESID 82 (R): C 178.218 178.218 178.401 -0.183 RESID 82 (R): CA 58.773 58.773 58.088 0.685 RESID 82 (R): CB 29.605 29.605 29.931 -0.326 RESID 82 (R): H 7.766 7.766 7.346 0.420 RESID 83 (L): N 117.107 117.107 116.997 0.110 RESID 83 (L): C 176.303 176.303 176.716 -0.413 RESID 83 (L): CA 54.728 54.728 56.456 -1.728 RESID 83 (L): CB 41.570 41.570 42.502 -0.931 RESID 83 (L): H 7.525 7.525 7.697 -0.172 RESID 84 (H): N 117.358 117.358 115.664 1.694 RESID 84 (H): CA 52.667 52.667 52.682 -0.015 RESID 84 (H): CB 26.492 26.492 28.642 -2.150 RESID 84 (H): H 7.603 7.603 7.675 -0.072 RESID 85 (P): C 177.121 177.121 176.671 0.450 RESID 85 (P): CA 62.693 62.693 62.439 0.254 RESID 85 (P): CB 30.970 30.970 32.238 -1.268 RESID 86 (V): N 121.059 121.059 120.097 0.962 RESID 86 (V): C 176.303 176.303 175.315 0.988 RESID 86 (V): CA 61.702 61.702 62.565 -0.863 RESID 86 (V): CB 31.957 31.957 32.222 -0.265 RESID 86 (V): H 8.126 8.126 8.243 -0.117 RESID 87 (H): N 125.415 125.415 125.615 -0.200 RESID 87 (H): CA 55.425 55.425 55.655 -0.230 RESID 87 (H): CB 29.192 29.192 30.601 -1.409 RESID 87 (H): H 8.746 8.746 8.527 0.219 RESID 88 (A): N 127.648 127.648 128.294 -0.646 RESID 88 (A): C 177.480 177.480 177.835 -0.355 RESID 88 (A): CA 51.855 51.855 52.635 -0.780 RESID 88 (A): CB 18.400 18.400 19.122 -0.722 RESID 88 (A): H 8.377 8.377 8.647 -0.270 RESID 89 (G): N 109.302 109.302 109.306 -0.004 RESID 89 (G): C 171.236 171.236 172.882 -1.646 RESID 89 (G): CA 43.948 43.948 44.157 -0.209 RESID 89 (G): H 7.929 7.929 8.187 -0.258 RESID 90 (P): C 176.953 176.953 176.154 0.799 RESID 90 (P): CA 62.511 62.511 62.604 -0.093 RESID 90 (P): CB 31.228 31.228 32.522 -1.294 RESID 91 (I): N 122.181 122.181 122.075 0.106 RESID 91 (I): C 175.776 175.776 176.116 -0.340 RESID 91 (I): CA 59.711 59.711 59.745 -0.034 RESID 91 (I): CB 37.679 37.679 37.874 -0.195 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.587 0.159 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.921 -0.867 RESID 92 (A): CB 17.059 17.059 18.504 -1.445 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.460 -0.880 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.784 8.491 RESID 94 (G): C 174.269 174.269 173.862 0.407 RESID 94 (G): CA 44.895 44.895 44.929 -0.034 RESID 94 (G): H 8.610 8.610 8.148 0.462 RESID 95 (Q): N 120.052 120.052 118.486 1.566 RESID 95 (Q): C 175.195 175.195 175.091 0.104 RESID 95 (Q): CA 54.175 54.175 54.377 -0.202 RESID 95 (Q): CB 28.925 28.925 31.526 -2.600 RESID 95 (Q): H 7.785 7.785 7.904 -0.119 RESID 96 (M): N 121.572 121.572 119.992 1.580 RESID 96 (M): C 176.072 176.072 175.364 0.708 RESID 96 (M): CA 54.297 54.297 54.166 0.131 RESID 96 (M): CB 33.491 33.491 34.853 -1.362 RESID 96 (M): H 8.414 8.414 8.366 0.048 RESID 97 (R): N 123.907 123.907 126.970 -3.063 RESID 97 (R): C 174.875 174.875 175.855 -0.980 RESID 97 (R): CA 54.851 54.851 56.588 -1.737 RESID 97 (R): CB 29.102 29.102 31.484 -2.382 RESID 97 (R): H 8.664 8.664 8.566 0.098 RESID 98 (E): N 123.482 123.482 124.894 -1.412 RESID 98 (E): C 174.698 174.698 175.216 -0.518 RESID 98 (E): CA 53.830 53.830 54.852 -1.022 RESID 98 (E): CB 28.870 28.870 29.792 -0.922 RESID 98 (E): H 8.642 8.642 8.745 -0.103 RESID 99 (P): C 177.311 177.311 176.499 0.812 RESID 99 (P): CA 62.255 62.255 62.058 0.197 RESID 100 (R): N 122.208 122.208 120.458 1.750 RESID 100 (R): C 178.541 178.541 178.492 0.049 RESID 100 (R): CA 52.801 52.801 55.205 -2.404 RESID 100 (R): CB 29.642 29.642 31.890 -2.248 RESID 100 (R): H 9.697 9.697 8.770 0.927 RESID 101 (G): N 117.170 117.170 109.238 7.932 RESID 101 (G): C 176.082 176.082 176.072 0.010 RESID 101 (G): CA 48.020 48.020 47.358 0.662 RESID 101 (G): H 11.573 11.573 9.283 2.290 RESID 102 (S): N 115.094 115.094 115.555 -0.461 RESID 102 (S): C 176.937 176.937 175.812 1.125 RESID 102 (S): CA 60.434 60.434 61.148 -0.714 RESID 102 (S): CB 61.273 61.273 62.275 -1.002 RESID 102 (S): H 9.196 9.196 8.427 0.769 RESID 103 (D): N 123.328 123.328 123.775 -0.447 RESID 103 (D): C 179.792 179.792 178.057 1.735 RESID 103 (D): CA 56.436 56.436 57.028 -0.592 RESID 103 (D): CB 40.620 40.620 40.370 0.250 RESID 103 (D): H 7.310 7.310 7.341 -0.031 RESID 104 (I): N 126.102 126.102 119.018 7.084 RESID 104 (I): C 172.720 172.720 176.500 -3.780 RESID 104 (I): CA 65.307 65.307 63.982 1.325 RESID 104 (I): CB 35.733 35.733 37.416 -1.683 RESID 104 (I): H 7.372 7.372 7.416 -0.044 RESID 105 (A): N 112.554 112.554 118.238 -5.684 RESID 105 (A): C 177.247 177.247 177.563 -0.316 RESID 105 (A): CA 50.100 50.100 51.627 -1.527 RESID 105 (A): CB 17.583 17.583 19.128 -1.545 RESID 105 (A): H 6.904 6.904 7.537 -0.633 RESID 106 (G): N 102.538 102.538 106.862 -4.324 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.736 -0.809 RESID 106 (G): H 6.898 6.898 7.258 -0.360 RESID 107 (T): N 113.544 113.544 114.900 -1.356 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.990 -1.474 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.924 0.239 RESID 108 (T): N 106.573 106.573 111.989 -5.416 RESID 108 (T): C 173.268 173.268 173.980 -0.712 RESID 108 (T): CA 60.605 60.605 61.752 -1.147 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.591 -0.516 RESID 109 (S): N 112.536 112.536 116.136 -3.600 RESID 109 (S): C 174.094 174.094 173.187 0.907 RESID 109 (S): CA 53.701 53.701 57.294 -3.592 RESID 109 (S): CB 65.895 65.895 64.683 1.211 RESID 109 (S): H 7.060 7.060 7.915 -0.855 RESID 110 (T): N 113.004 113.004 116.832 -3.828 RESID 110 (T): C 175.876 175.876 175.453 0.423 RESID 110 (T): CA 59.162 59.162 61.649 -2.487 RESID 110 (T): CB 70.769 70.769 70.233 0.536 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.670 -2.703 RESID 111 (L): C 178.174 178.174 178.383 -0.209 RESID 111 (L): CA 56.860 56.860 58.006 -1.146 RESID 111 (L): CB 39.984 39.984 41.600 -1.616 RESID 111 (L): H 8.741 8.741 8.605 0.136 RESID 112 (Q): N 116.024 116.024 117.904 -1.880 RESID 112 (Q): C 179.694 179.694 177.988 1.706 RESID 112 (Q): CA 59.104 59.104 59.715 -0.611 RESID 112 (Q): CB 26.831 26.831 27.757 -0.926 RESID 112 (Q): H 8.081 8.081 8.739 -0.658 RESID 113 (E): N 121.141 121.141 118.663 2.478 RESID 113 (E): C 177.759 177.759 179.019 -1.260 RESID 113 (E): CA 58.358 58.358 59.567 -1.209 RESID 113 (E): CB 28.283 28.283 28.857 -0.574 RESID 113 (E): H 7.593 7.593 8.472 -0.879 RESID 114 (Q): N 118.198 118.198 119.515 -1.317 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.392 0.191 RESID 114 (Q): CB 26.944 26.944 28.906 -1.962 RESID 114 (Q): H 7.933 7.933 8.212 -0.279 RESID 115 (I): N 118.448 118.448 120.032 -1.584 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.155 65.155 64.941 0.214 RESID 115 (I): CB 37.279 37.279 37.705 -0.426 RESID 115 (I): H 8.568 8.568 8.629 -0.061 RESID 116 (G): N 111.302 111.302 107.993 3.309 RESID 116 (G): C 176.050 176.050 176.765 -0.715 RESID 116 (G): CA 46.771 46.771 46.904 -0.133 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.425 -1.549 RESID 117 (W): C 178.942 178.942 178.238 0.704 RESID 117 (W): CA 61.621 61.621 59.705 1.916 RESID 117 (W): CB 26.857 26.857 29.305 -2.448 RESID 117 (W): H 8.199 8.199 8.038 0.161 RESID 118 (M): N 116.528 116.528 117.662 -1.134 RESID 118 (M): C 177.384 177.384 177.268 0.116 RESID 118 (M): CA 59.275 59.275 58.862 0.413 RESID 118 (M): CB 33.959 33.959 33.035 0.924 RESID 118 (M): H 8.442 8.442 8.344 0.098 RESID 119 (T): N 105.036 105.036 109.165 -4.129 RESID 119 (T): C 173.698 173.698 174.471 -0.773 RESID 119 (T): CA 60.667 60.667 61.492 -0.825 RESID 119 (T): CB 69.513 69.513 69.653 -0.140 RESID 119 (T): H 7.840 7.840 7.835 0.005 RESID 120 (H): N 123.828 123.828 123.731 0.097 RESID 120 (H): CA 56.865 56.865 57.105 -0.240 RESID 120 (H): CB 28.064 28.064 31.154 -3.090 RESID 120 (H): H 7.160 7.160 7.762 -0.602 RESID 121 (N): N 119.862 119.862 120.470 -0.608 RESID 121 (N): C 172.676 172.676 173.883 -1.207 RESID 121 (N): CA 48.832 48.832 51.175 -2.344 RESID 121 (N): CB 39.097 39.097 38.465 0.632 RESID 121 (N): H 7.310 7.310 7.557 -0.247 RESID 123 (P): C 177.534 177.534 176.288 1.246 RESID 123 (P): CA 63.741 63.741 63.306 0.435 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.359 0.566 RESID 124 (I): C 176.283 176.283 174.700 1.583 RESID 124 (I): CA 58.730 58.730 58.053 0.677 RESID 124 (I): CB 37.233 37.233 38.392 -1.159 RESID 124 (I): H 8.174 8.174 8.552 -0.378 RESID 125 (P): C 176.868 176.868 176.957 -0.089 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.042 -2.260 RESID 126 (V): N 116.272 116.272 119.091 -2.819 RESID 126 (V): C 176.584 176.584 177.218 -0.634 RESID 126 (V): CA 65.369 65.369 65.538 -0.169 RESID 126 (V): CB 29.835 29.835 30.650 -0.815 RESID 126 (V): H 8.968 8.968 8.039 0.929 RESID 127 (G): N 106.453 106.453 108.311 -1.858 RESID 127 (G): C 174.703 174.703 175.641 -0.938 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.356 -0.707 RESID 128 (E): N 121.659 121.659 122.058 -0.399 RESID 128 (E): C 179.564 179.564 178.803 0.761 RESID 128 (E): CA 57.803 57.803 58.986 -1.183 RESID 128 (E): CB 28.427 28.427 29.484 -1.057 RESID 128 (E): H 7.491 7.491 7.576 -0.085 RESID 129 (I): N 121.519 121.519 120.114 1.405 RESID 129 (I): C 176.160 176.160 177.327 -1.167 RESID 129 (I): CA 64.796 64.796 64.985 -0.189 RESID 129 (I): CB 37.048 37.048 37.617 -0.569 RESID 129 (I): H 7.994 7.994 7.949 0.045 RESID 130 (Y): N 117.160 117.160 119.475 -2.315 RESID 130 (Y): C 178.253 178.253 177.100 1.153 RESID 130 (Y): CA 55.169 55.169 59.844 -4.675 RESID 130 (Y): CB 35.832 35.832 37.799 -1.967 RESID 130 (Y): H 7.161 7.161 7.649 -0.488 RESID 131 (K): N 116.788 116.788 119.482 -2.694 RESID 131 (K): C 177.725 177.725 178.584 -0.859 RESID 131 (K): CA 59.987 59.987 59.758 0.230 RESID 131 (K): CB 31.065 31.065 32.167 -1.102 RESID 131 (K): H 7.892 7.892 7.822 0.070 RESID 132 (R): N 118.026 118.026 119.654 -1.628 RESID 132 (R): C 179.174 179.174 178.763 0.411 RESID 132 (R): CA 59.443 59.443 59.590 -0.147 RESID 132 (R): CB 28.352 28.352 30.025 -1.673 RESID 132 (R): H 7.443 7.443 7.780 -0.337 RESID 133 (W): N 122.221 122.221 118.562 3.659 RESID 133 (W): C 178.412 178.412 178.946 -0.534 RESID 133 (W): CA 57.964 57.964 58.870 -0.906 RESID 133 (W): CB 28.473 28.473 28.604 -0.131 RESID 133 (W): H 7.838 7.838 7.554 0.284 RESID 134 (I): N 119.651 119.651 120.014 -0.363 RESID 134 (I): C 178.206 178.206 178.267 -0.061 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.462 -0.563 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.016 1.547 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.371 0.375 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.127 0.594 RESID 136 (L): N 122.910 122.910 120.912 1.998 RESID 136 (L): C 180.667 180.667 178.844 1.823 RESID 136 (L): CA 58.362 58.362 58.038 0.324 RESID 136 (L): CB 40.278 40.278 41.376 -1.098 RESID 136 (L): H 8.195 8.195 8.222 -0.027 RESID 137 (G): N 108.300 108.300 106.767 1.533 RESID 137 (G): C 175.559 175.559 176.144 -0.585 RESID 137 (G): CA 47.114 47.114 47.163 -0.049 RESID 137 (G): H 8.104 8.104 7.998 0.106 RESID 138 (L): N 123.101 123.101 122.556 0.545 RESID 138 (L): C 178.850 178.850 178.644 0.206 RESID 138 (L): CA 57.568 57.568 57.754 -0.186 RESID 138 (L): CB 40.986 40.986 41.589 -0.603 RESID 138 (L): H 9.333 9.333 8.333 1.000 RESID 139 (N): N 117.852 117.852 117.661 0.191 RESID 139 (N): C 177.742 177.742 177.368 0.374 RESID 139 (N): CA 56.533 56.533 56.537 -0.004 RESID 139 (N): CB 38.540 38.540 38.359 0.181 RESID 139 (N): H 8.600 8.600 8.328 0.272 RESID 140 (K): N 119.693 119.693 120.528 -0.835 RESID 140 (K): C 178.941 178.941 179.081 -0.140 RESID 140 (K): CA 59.532 59.532 58.511 1.021 RESID 140 (K): CB 31.590 31.590 32.022 -0.432 RESID 140 (K): H 7.498 7.498 7.569 -0.071 RESID 141 (I): N 120.496 120.496 120.517 -0.021 RESID 141 (I): C 178.242 178.242 177.578 0.664 RESID 141 (I): CA 64.715 64.715 65.620 -0.905 RESID 141 (I): CB 37.361 37.361 38.106 -0.745 RESID 141 (I): H 7.830 7.830 7.867 -0.037 RESID 142 (V): N 118.907 118.907 120.958 -2.051 RESID 142 (V): C 178.837 178.837 177.279 1.558 RESID 142 (V): CA 65.073 65.073 66.118 -1.045 RESID 142 (V): CB 30.815 30.815 32.036 -1.221 RESID 142 (V): H 8.405 8.405 8.227 0.178 RESID 143 (R): N 118.053 118.053 116.237 1.816 RESID 143 (R): C 177.905 177.905 178.746 -0.841 RESID 143 (R): CA 57.985 57.985 59.061 -1.076 RESID 143 (R): CB 29.022 29.022 30.239 -1.217 RESID 143 (R): H 7.497 7.497 7.955 -0.458 RESID 144 (M): N 117.938 117.938 118.158 -0.220 RESID 144 (M): C 177.038 177.038 177.421 -0.383 RESID 144 (M): CA 57.002 57.002 58.258 -1.256 RESID 144 (M): CB 31.937 31.937 33.024 -1.087 RESID 144 (M): H 7.794 7.794 7.696 0.098 RESID 145 (Y): N 117.996 117.996 116.342 1.654 RESID 145 (Y): C 175.823 175.823 175.440 0.383 RESID 145 (Y): CA 58.392 58.392 58.213 0.179 RESID 145 (Y): CB 38.055 38.055 38.285 -0.230 RESID 145 (Y): H 7.957 7.957 7.838 0.119 RESID 146 (S): N 117.703 117.703 114.616 3.087 RESID 146 (S): CA 55.843 55.843 55.026 0.817 RESID 146 (S): CB 62.819 62.819 63.526 -0.707 RESID 146 (S): H 7.816 7.816 7.510 0.306 RESID 147 (P): C 177.307 177.307 177.013 0.294 RESID 147 (P): CA 62.982 62.982 63.534 -0.552 RESID 147 (P): CB 31.105 31.105 32.274 -1.169 RESID 148 (T): N 114.189 114.189 111.003 3.186 RESID 148 (T): C 174.384 174.384 172.940 1.444 RESID 148 (T): CA 61.754 61.754 60.971 0.783 RESID 148 (T): CB 69.126 69.126 70.030 -0.904 RESID 148 (T): H 8.243 8.243 7.510 0.733 RESID 149 (S): N 118.039 118.039 116.220 1.819 RESID 149 (S): C 176.049 176.049 172.641 3.408 RESID 149 (S): CA 57.084 57.084 58.121 -1.037 RESID 149 (S): CB 63.773 63.773 64.894 -1.121 RESID 149 (S): H 8.209 8.209 8.475 -0.266 RESID 150 (I): N 123.218 123.218 122.449 0.769 RESID 150 (I): C 175.838 175.838 175.826 0.012 RESID 150 (I): CA 61.409 61.409 62.310 -0.901 RESID 150 (I): CB 37.304 37.304 38.005 -0.701 RESID 150 (I): H 8.462 8.462 8.410 0.052 RESID 151 (L): N 120.025 120.025 124.019 -3.994 RESID 151 (L): C 177.716 177.716 176.746 0.970 RESID 151 (L): CA 56.064 56.064 57.430 -1.366 RESID 151 (L): CB 40.557 40.557 42.068 -1.511 RESID 151 (L): H 7.571 7.571 8.278 -0.707 RESID 152 (D): N 116.908 116.908 115.906 1.002 RESID 152 (D): C 175.895 175.895 176.529 -0.634 RESID 152 (D): CA 53.746 53.746 53.257 0.489 RESID 152 (D): CB 41.286 41.286 40.623 0.663 RESID 152 (D): H 7.630 7.630 8.642 -1.012 RESID 153 (I): N 122.319 122.319 123.888 -1.569 RESID 153 (I): C 173.853 173.853 174.792 -0.939 RESID 153 (I): CA 59.638 59.638 60.876 -1.238 RESID 153 (I): CB 34.747 34.747 35.792 -1.046 RESID 153 (I): H 7.403 7.403 7.652 -0.249 RESID 154 (R): N 124.387 124.387 126.491 -2.104 RESID 154 (R): C 175.827 175.827 175.076 0.751 RESID 154 (R): CA 53.765 53.765 54.031 -0.265 RESID 154 (R): CB 31.680 31.680 32.818 -1.138 RESID 154 (R): H 8.139 8.139 7.897 0.242 RESID 155 (Q): N 127.249 127.249 125.748 1.501 RESID 155 (Q): C 177.138 177.138 176.254 0.884 RESID 155 (Q): CA 55.402 55.402 56.216 -0.814 RESID 155 (Q): CB 26.369 26.369 29.045 -2.676 RESID 155 (Q): H 7.672 7.672 7.674 -0.002 RESID 156 (G): N 116.938 116.938 113.563 3.375 RESID 156 (G): C 173.487 173.487 174.860 -1.373 RESID 156 (G): CA 44.636 44.636 43.386 1.250 RESID 156 (G): H 9.758 9.758 9.005 0.753 RESID 157 (P): C 177.032 177.032 177.515 -0.483 RESID 157 (P): CA 65.230 65.230 64.689 0.542 RESID 157 (P): CB 29.734 29.734 32.158 -2.424 RESID 158 (K): N 115.461 115.461 117.050 -1.589 RESID 158 (K): C 175.647 175.647 175.814 -0.167 RESID 158 (K): CA 53.583 53.583 55.263 -1.680 RESID 158 (K): CB 31.253 31.253 33.164 -1.911 RESID 158 (K): H 8.450 8.450 8.007 0.443 RESID 159 (E): N 126.095 126.095 121.512 4.583 RESID 159 (E): C 174.613 174.613 174.853 -0.240 RESID 159 (E): CA 53.043 53.043 53.684 -0.641 RESID 159 (E): CB 30.960 30.960 30.346 0.613 RESID 159 (E): H 6.953 6.953 7.572 -0.619 RESID 160 (P): C 177.565 177.565 176.966 0.599 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.130 3.157 RESID 161 (F): C 176.802 176.802 176.862 -0.060 RESID 161 (F): CA 62.535 62.535 62.031 0.504 RESID 161 (F): CB 38.448 38.448 39.843 -1.395 RESID 161 (F): H 9.394 9.394 9.185 0.209 RESID 162 (R): N 116.012 116.012 117.899 -1.887 RESID 162 (R): C 177.306 177.306 178.040 -0.734 RESID 162 (R): CA 59.309 59.309 59.088 0.221 RESID 162 (R): CB 28.973 28.973 28.960 0.013 RESID 162 (R): H 8.971 8.971 8.563 0.408 RESID 163 (D): N 119.311 119.311 120.389 -1.078 RESID 163 (D): C 178.200 178.200 177.695 0.505 RESID 163 (D): CA 56.674 56.674 56.560 0.113 RESID 163 (D): CB 39.404 39.404 40.709 -1.305 RESID 163 (D): H 6.904 6.904 7.741 -0.837 RESID 164 (Y): N 124.751 124.751 121.783 2.968 RESID 164 (Y): C 175.827 175.827 177.612 -1.785 RESID 164 (Y): CA 59.022 59.022 60.880 -1.858 RESID 164 (Y): CB 37.334 37.334 38.221 -0.887 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.894 1.557 RESID 165 (V): C 177.809 177.809 177.706 0.103 RESID 165 (V): CA 65.890 65.890 66.810 -0.920 RESID 165 (V): CB 30.516 30.516 31.094 -0.578 RESID 165 (V): H 8.199 8.199 7.977 0.222 RESID 166 (D): N 117.911 117.911 119.444 -1.533 RESID 166 (D): C 178.810 178.810 178.597 0.213 RESID 166 (D): CA 57.211 57.211 57.396 -0.185 RESID 166 (D): CB 40.419 40.419 40.596 -0.178 RESID 166 (D): H 7.436 7.436 7.767 -0.331 RESID 167 (R): N 119.417 119.417 119.485 -0.068 RESID 167 (R): C 178.956 178.956 178.687 0.269 RESID 167 (R): CA 59.500 59.500 59.025 0.475 RESID 167 (R): CB 29.748 29.748 29.824 -0.076 RESID 167 (R): H 7.846 7.846 7.924 -0.078 RESID 168 (F): N 124.802 124.802 121.502 3.300 RESID 168 (F): C 177.173 177.173 177.093 0.080 RESID 168 (F): CA 61.738 61.738 61.911 -0.173 RESID 168 (F): CB 38.397 38.397 38.771 -0.374 RESID 168 (F): H 8.937 8.937 8.575 0.362 RESID 169 (Y): N 116.773 116.773 119.543 -2.770 RESID 169 (Y): C 178.933 178.933 177.333 1.600 RESID 169 (Y): CA 62.795 62.795 61.788 1.007 RESID 169 (Y): CB 36.463 36.463 38.603 -2.140 RESID 169 (Y): H 8.588 8.588 8.717 -0.129 RESID 170 (K): N 121.137 121.137 119.678 1.459 RESID 170 (K): C 179.460 179.460 178.986 0.474 RESID 170 (K): CA 59.469 59.469 59.857 -0.388 RESID 170 (K): CB 31.416 31.416 32.309 -0.893 RESID 170 (K): H 8.188 8.188 8.357 -0.169 RESID 171 (T): N 117.164 117.164 116.392 0.772 RESID 171 (T): C 175.757 175.757 176.553 -0.796 RESID 171 (T): CA 65.985 65.985 66.383 -0.398 RESID 171 (T): CB 67.866 67.866 68.734 -0.868 RESID 171 (T): H 7.593 7.593 7.859 -0.266 RESID 172 (L): N 122.652 122.652 122.384 0.268 RESID 172 (L): C 178.272 178.272 178.059 0.213 RESID 172 (L): CA 57.093 57.093 57.614 -0.521 RESID 172 (L): CB 41.061 41.061 41.450 -0.389 RESID 172 (L): H 7.822 7.822 8.088 -0.266 RESID 173 (R): N 116.836 116.836 117.743 -0.907 RESID 173 (R): C 177.861 177.861 177.747 0.114 RESID 173 (R): CA 57.454 57.454 57.766 -0.312 RESID 173 (R): CB 28.836 28.836 29.363 -0.527 RESID 173 (R): H 7.868 7.868 7.932 -0.064 RESID 174 (A): N 122.072 122.072 118.558 3.514 RESID 174 (A): C 178.754 178.754 177.287 1.467 RESID 174 (A): CA 53.140 53.140 52.316 0.824 RESID 174 (A): CB 17.696 17.696 19.148 -1.452 RESID 174 (A): H 7.502 7.502 7.255 0.247 RESID 175 (E): N 118.608 118.608 119.764 -1.156 RESID 175 (E): CA 56.862 56.862 55.223 1.639 RESID 175 (E): CB 29.061 29.061 30.473 -1.412 RESID 175 (E): H 7.891 7.891 7.391 0.500 RESID 176 (Q): C 176.010 176.010 174.597 1.413 RESID 176 (Q): CA 55.871 55.871 54.820 1.051 RESID 176 (Q): CB 27.612 27.612 27.095 0.517 RESID 177 (A): N 123.211 123.211 126.058 -2.847 RESID 177 (A): C 177.935 177.935 176.188 1.747 RESID 177 (A): CA 52.492 52.492 51.042 1.450 RESID 177 (A): CB 18.267 18.267 21.056 -2.789 RESID 177 (A): H 7.910 7.910 7.939 -0.029 RESID 178 (S): N 114.405 114.405 114.765 -0.360 RESID 178 (S): C 174.829 174.829 176.120 -1.291 RESID 178 (S): CA 57.818 57.818 58.369 -0.551 RESID 178 (S): CB 63.324 63.324 64.295 -0.971 RESID 178 (S): H 8.050 8.050 8.251 -0.201 RESID 179 (Q): N 121.601 121.601 123.162 -1.561 RESID 179 (Q): CA 56.477 56.477 58.933 -2.456 RESID 179 (Q): CB 28.612 28.612 28.781 -0.169 RESID 179 (Q): H 8.387 8.387 8.891 -0.504 RESID 182 (K): C 177.038 177.038 178.828 -1.790 RESID 183 (N): N 119.440 119.440 118.968 0.472 RESID 183 (N): C 175.535 175.535 177.088 -1.553 RESID 183 (N): CA 53.510 53.510 56.049 -2.539 RESID 183 (N): CB 38.063 38.063 38.265 -0.202 RESID 183 (N): H 8.361 8.361 8.320 0.041 RESID 184 (A): N 123.874 123.874 122.161 1.713 RESID 184 (A): C 178.395 178.395 179.474 -1.079 RESID 184 (A): CA 53.252 53.252 55.098 -1.846 RESID 184 (A): CB 18.013 18.013 18.310 -0.297 RESID 184 (A): H 8.113 8.113 7.640 0.473 RESID 185 (A): N 122.374 122.374 121.264 1.110 RESID 185 (A): C 179.011 179.011 179.402 -0.391 RESID 185 (A): CA 52.991 52.991 55.599 -2.608 RESID 185 (A): CB 17.509 17.509 18.460 -0.952 RESID 185 (A): H 8.228 8.228 7.868 0.360 RESID 186 (T): N 114.868 114.868 111.400 3.468 RESID 186 (T): C 175.524 175.524 176.601 -1.077 RESID 186 (T): CA 64.805 64.805 65.920 -1.115 RESID 186 (T): CB 68.599 68.599 68.828 -0.229 RESID 186 (T): H 8.065 8.065 8.024 0.041 RESID 187 (E): N 120.429 120.429 121.091 -0.662 RESID 187 (E): C 177.966 177.966 177.786 0.180 RESID 187 (E): CA 59.121 59.121 58.644 0.477 RESID 187 (E): CB 28.388 28.388 30.301 -1.913 RESID 187 (E): H 8.501 8.501 8.166 0.335 RESID 188 (T): N 113.138 113.138 110.020 3.118 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 63.374 1.144 RESID 188 (T): CB 68.412 68.412 70.473 -2.061 RESID 188 (T): H 7.655 7.655 8.192 -0.537 RESID 189 (L): N 123.675 123.675 124.845 -1.170 RESID 189 (L): C 177.464 177.464 177.712 -0.248 RESID 189 (L): CA 57.020 57.020 57.938 -0.917 RESID 189 (L): CB 41.061 41.061 41.754 -0.693 RESID 189 (L): H 7.774 7.774 7.785 -0.011 RESID 190 (L): N 119.986 119.986 119.340 0.646 RESID 190 (L): C 180.380 180.380 177.881 2.499 RESID 190 (L): CA 57.020 57.020 57.343 -0.322 RESID 190 (L): CB 40.622 40.622 41.246 -0.624 RESID 190 (L): H 7.555 7.555 7.642 -0.087 RESID 191 (V): N 117.204 117.204 114.614 2.590 RESID 191 (V): C 177.419 177.419 178.822 -1.403 RESID 191 (V): CA 65.633 65.633 65.380 0.253 RESID 191 (V): CB 30.956 30.956 31.703 -0.747 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 121.347 -3.937 RESID 192 (Q): C 177.688 177.688 177.722 -0.034 RESID 192 (Q): CA 58.390 58.390 58.558 -0.168 RESID 192 (Q): CB 27.993 27.993 28.616 -0.623 RESID 192 (Q): H 7.833 7.833 8.573 -0.740 RESID 193 (N): N 115.828 115.828 115.281 0.547 RESID 193 (N): C 174.885 174.885 173.969 0.916 RESID 193 (N): CA 52.412 52.412 52.770 -0.358 RESID 193 (N): CB 37.762 37.762 39.191 -1.429 RESID 193 (N): H 7.754 7.754 8.445 -0.691 RESID 194 (A): N 124.973 124.973 122.808 2.165 RESID 194 (A): C 175.707 175.707 176.804 -1.097 RESID 194 (A): CA 51.299 51.299 51.935 -0.636 RESID 194 (A): CB 17.899 17.899 19.596 -1.696 RESID 194 (A): H 7.223 7.223 7.483 -0.260 RESID 195 (N): N 119.681 119.681 119.611 0.070 RESID 195 (N): C 172.979 172.979 175.315 -2.336 RESID 195 (N): CA 50.977 50.977 52.040 -1.063 RESID 195 (N): CB 34.826 34.826 37.389 -2.563 RESID 195 (N): H 8.998 8.998 8.408 0.590 RESID 196 (P): C 178.957 178.957 178.157 0.800 RESID 196 (P): CA 66.313 66.313 66.115 0.198 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.747 -0.775 RESID 197 (D): C 179.114 179.114 178.444 0.670 RESID 197 (D): CA 56.882 56.882 56.287 0.595 RESID 197 (D): CB 40.323 40.323 40.705 -0.382 RESID 197 (D): H 7.626 7.626 8.476 -0.850 RESID 198 (C): N 116.920 116.920 120.175 -3.255 RESID 198 (C): C 176.548 176.548 176.000 0.548 RESID 198 (C): CA 63.112 63.112 61.564 1.548 RESID 198 (C): CB 27.065 27.065 27.694 -0.629 RESID 198 (C): H 8.484 8.484 8.752 -0.268 RESID 199 (K): N 122.047 122.047 121.165 0.882 RESID 199 (K): C 178.115 178.115 178.579 -0.464 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.383 -1.009 RESID 199 (K): H 9.403 9.403 8.595 0.808 RESID 200 (T): N 113.368 113.368 112.637 0.731 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.414 -0.109 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.449 -1.277 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.721 -0.633 RESID 202 (L): CB 40.987 40.987 41.430 -0.443 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.347 1.017 RESID 203 (K): C 178.347 178.347 177.115 1.232 RESID 203 (K): CA 58.297 58.297 57.896 0.401 RESID 203 (K): CB 30.704 30.704 32.585 -1.881 RESID 203 (K): H 8.407 8.407 8.450 -0.043 RESID 204 (A): N 120.509 120.509 121.006 -0.497 RESID 204 (A): C 178.811 178.811 177.612 1.199 RESID 204 (A): CA 52.929 52.929 51.779 1.151 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.265 -1.699 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.396 41.396 42.803 -1.407 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.535 -2.558 RESID 206 (G): C 171.732 171.732 175.026 -3.294 RESID 206 (G): CA 43.912 43.912 44.322 -0.410 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.925 -0.908 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.989 3.001 RESID 208 (G): C 174.548 174.548 173.580 0.968 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.193 -0.522 RESID 209 (A): C 177.737 177.737 177.356 0.381 RESID 209 (A): CA 52.003 52.003 52.508 -0.505 RESID 209 (A): CB 18.649 18.649 19.714 -1.065 RESID 209 (A): H 7.060 7.060 7.620 -0.560 RESID 210 (T): N 113.573 113.573 117.287 -3.714 RESID 210 (T): C 175.876 175.876 175.742 0.134 RESID 210 (T): CA 59.969 59.969 61.083 -1.113 RESID 210 (T): CB 70.921 70.921 70.164 0.757 RESID 210 (T): H 8.509 8.509 8.247 0.262 RESID 211 (L): N 122.818 122.818 125.325 -2.507 RESID 211 (L): C 179.156 179.156 178.372 0.784 RESID 211 (L): CA 57.717 57.717 58.500 -0.783 RESID 211 (L): CB 40.094 40.094 41.647 -1.553 RESID 211 (L): H 8.808 8.808 8.773 0.035 RESID 212 (E): N 117.954 117.954 118.416 -0.462 RESID 212 (E): C 179.562 179.562 178.940 0.622 RESID 212 (E): CA 59.912 59.912 60.113 -0.201 RESID 212 (E): CB 28.175 28.175 28.823 -0.648 RESID 212 (E): H 8.486 8.486 8.960 -0.474 RESID 213 (E): N 120.923 120.923 119.751 1.172 RESID 213 (E): C 180.145 180.145 179.254 0.891 RESID 213 (E): CA 59.008 59.008 59.121 -0.113 RESID 213 (E): CB 28.702 28.702 29.339 -0.637 RESID 213 (E): H 7.686 7.686 7.454 0.232 RESID 214 (M): N 120.367 120.367 119.138 1.229 RESID 214 (M): C 177.479 177.479 178.437 -0.958 RESID 214 (M): CA 59.799 59.799 59.736 0.063 RESID 214 (M): CB 32.189 32.189 32.643 -0.454 RESID 214 (M): H 8.438 8.438 8.442 -0.004 RESID 215 (M): N 117.265 117.265 118.706 -1.441 RESID 215 (M): C 179.727 179.727 178.523 1.204 RESID 215 (M): CA 58.940 58.940 57.389 1.551 RESID 215 (M): CB 31.807 31.807 31.554 0.253 RESID 215 (M): H 8.680 8.680 8.447 0.234 RESID 216 (T): N 117.065 117.065 114.485 2.580 RESID 216 (T): C 176.723 176.723 177.039 -0.316 RESID 216 (T): CA 66.075 66.075 66.595 -0.520 RESID 216 (T): CB 68.120 68.120 68.763 -0.643 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.561 -1.277 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.447 -0.019 RESID 217 (A): CB 18.026 18.026 18.521 -0.495 RESID 217 (A): H 7.900 7.900 8.175 -0.275 RESID 218 (C): N 111.318 111.318 116.366 -5.048 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.917 2.028 RESID 218 (C): CB 27.627 27.627 28.202 -0.575 RESID 218 (C): H 7.318 7.318 7.665 -0.347 RESID 219 (Q): N 122.549 122.549 121.464 1.085 RESID 219 (Q): C 176.515 176.515 176.604 -0.089 RESID 219 (Q): CA 57.863 57.863 57.439 0.424 RESID 219 (Q): CB 27.685 27.685 28.907 -1.222 RESID 219 (Q): H 7.437 7.437 7.333 0.104 RESID 220 (G): N 110.115 110.115 113.902 -3.787 RESID 220 (G): C 174.546 174.546 173.990 0.556 RESID 220 (G): CA 44.931 44.931 45.440 -0.509 RESID 220 (G): H 8.555 8.555 8.695 -0.140 N HA C CA CB H RESID 3 (V): -0.376 ----- -0.297 -1.872 -2.163 -0.114 RESID 4 (Q): 0.828 ----- 0.938 0.163 -0.910 -0.268 RESID 5 (N): 0.949 ----- 0.089 -3.191 -0.803 0.012 RESID 6 (L): -2.493 ----- 1.371 -0.302 -1.417 -0.410 RESID 7 (Q): -1.780 ----- -0.097 0.266 -0.552 -0.431 RESID 8 (G): 0.647 ----- 0.264 -0.070 ----- 0.467 RESID 9 (Q): 1.068 ----- -0.310 -1.169 -0.669 -0.178 RESID 10 (M): -1.442 ----- -0.066 -0.521 -0.649 -0.215 RESID 11 (V): -3.532 ----- 0.011 0.269 -1.682 0.050 RESID 12 (H): -1.558 ----- ----- 1.366 0.904 0.179 RESID 13 (Q): -0.928 ----- 0.178 -0.229 0.668 0.052 RESID 14 (A): -2.409 ----- 0.192 -0.606 -1.515 0.127 RESID 15 (I): -0.345 ----- -1.884 -0.288 -0.681 -0.281 RESID 16 (S): 1.217 ----- -0.009 -0.861 -1.179 -0.028 RESID 17 (P): ----- ----- 0.558 -0.393 -0.706 ----- RESID 18 (R): -0.091 ----- 0.722 -0.158 -0.659 0.246 RESID 19 (T): 1.182 ----- -0.764 -1.142 -0.728 0.225 RESID 20 (L): 0.032 ----- -0.284 -0.775 -1.272 -0.461 RESID 21 (N): -1.267 ----- -0.107 -0.928 -0.548 0.180 RESID 22 (A): -1.218 ----- ----- -0.691 -0.721 -0.340 RESID 23 (W): ----- ----- -1.764 -2.112 -0.496 ----- RESID 24 (V): 0.072 ----- 0.421 0.018 -0.540 0.089 RESID 25 (K): -3.460 ----- 0.047 -1.044 -1.539 0.176 RESID 26 (V): ----- ----- -0.360 -1.194 ----- ----- RESID 27 (V): 1.645 ----- 1.238 -0.843 -0.918 -0.148 RESID 28 (E): 1.001 ----- -0.646 -0.500 -0.547 0.598 RESID 29 (E): -2.139 ----- -0.385 -0.079 -0.359 -0.036 RESID 30 (K): -4.145 ----- 0.951 0.847 1.494 -0.017 RESID 31 (A): 0.035 ----- -3.124 -2.115 -1.863 0.375 RESID 32 (F): -0.099 ----- 0.448 2.803 -1.593 -0.335 RESID 33 (S): -4.665 ----- -1.168 0.222 0.056 -0.365 RESID 34 (P): ----- ----- 0.445 0.381 -0.922 ----- RESID 35 (E): 0.701 ----- -0.735 -0.591 0.439 0.091 RESID 36 (V): -2.535 ----- -1.201 -1.518 -0.551 0.158 RESID 37 (I): -0.944 ----- 0.401 0.031 -1.436 -0.090 RESID 38 (P): ----- ----- 1.339 -1.030 -1.756 ----- RESID 39 (M): -0.769 ----- -1.112 0.315 -0.641 -0.587 RESID 40 (F): -0.183 ----- 1.362 -0.164 -1.216 -0.159 RESID 41 (S): 0.234 ----- 0.340 1.125 ----- 0.326 RESID 42 (A): -0.297 ----- 0.106 -0.283 -1.466 0.272 RESID 44 (S): 0.229 ----- 0.532 -0.031 -0.222 -0.214 RESID 45 (E): 1.971 ----- 0.550 0.210 -1.251 -0.179 RESID 46 (G): 3.552 ----- 0.546 0.168 ----- 0.637 RESID 47 (A): -4.616 ----- 1.174 0.671 -0.145 -0.094 RESID 48 (T): -6.531 ----- -0.099 -0.788 0.485 0.686 RESID 49 (P): ----- ----- -1.525 0.355 -1.875 ----- RESID 50 (Q): -0.949 ----- 1.014 0.666 0.108 0.437 RESID 51 (D): 0.053 ----- -0.803 -0.084 0.171 0.243 RESID 52 (L): 0.333 ----- -0.100 -0.275 -2.333 -0.303 RESID 53 (N): 0.801 ----- 0.586 -0.010 -1.662 0.218 RESID 54 (T): 2.103 ----- 0.216 -0.119 -1.180 0.371 RESID 55 (M): 0.132 ----- 0.084 0.368 -0.439 -0.080 RESID 56 (L): 0.060 ----- -0.112 -0.474 -1.196 0.462 RESID 57 (N): -1.014 ----- -0.218 -1.554 -1.156 -0.184 RESID 58 (T): -3.307 ----- -0.964 -1.616 -0.149 -0.342 RESID 59 (V): 5.059 ----- -0.982 2.065 -1.262 -0.195 RESID 60 (G): 2.651 ----- -0.833 -2.356 ----- 0.648 RESID 61 (G): 0.513 ----- -1.464 -1.078 ----- -0.171 RESID 62 (H): -2.825 ----- ----- -0.649 0.528 0.461 RESID 63 (Q): -4.853 ----- 1.079 0.365 -1.470 0.401 RESID 64 (A): 0.143 ----- 1.363 -0.541 -1.106 0.212 RESID 65 (A): 0.269 ----- -0.060 -0.569 -1.017 -0.255 RESID 66 (M): -3.036 ----- 1.395 -2.775 -2.879 -0.137 RESID 67 (Q): 0.995 ----- -0.081 -0.728 -1.794 0.034 RESID 68 (M): 1.423 ----- 0.689 0.908 -0.293 -0.170 RESID 69 (L): 3.187 ----- -0.483 0.495 -0.444 -0.200 RESID 70 (K): -0.893 ----- 0.184 -0.965 -1.509 -0.078 RESID 71 (E): 1.254 ----- 0.304 -0.359 -1.274 0.217 RESID 72 (T): 0.641 ----- -0.419 -0.419 -0.622 0.087 RESID 73 (I): 0.433 ----- -0.705 -0.241 -0.915 -0.253 RESID 74 (N): -0.813 ----- 1.025 -0.949 -1.329 -0.389 RESID 75 (E): 2.517 ----- 0.659 -0.347 -0.810 -0.005 RESID 76 (E): 1.919 ----- 0.939 -0.628 -2.238 -0.068 RESID 77 (A): 3.034 ----- -0.707 -0.439 -1.349 0.310 RESID 78 (A): -0.943 ----- 1.759 -0.507 -1.525 -0.178 RESID 79 (E): 2.980 ----- -0.042 -0.419 -1.218 0.046 RESID 80 (W): -1.412 ----- 1.791 0.630 -0.733 -0.433 RESID 81 (D): 0.387 ----- 0.454 0.334 -1.534 -0.031 RESID 82 (R): 1.968 ----- -0.183 0.685 -0.326 0.420 RESID 83 (L): 0.110 ----- -0.413 -1.728 -0.931 -0.172 RESID 84 (H): 1.694 ----- ----- -0.015 -2.150 -0.072 RESID 85 (P): ----- ----- 0.450 0.254 -1.268 ----- RESID 86 (V): 0.962 ----- 0.988 -0.863 -0.265 -0.117 RESID 87 (H): -0.200 ----- ----- -0.230 -1.409 0.219 RESID 88 (A): -0.646 ----- -0.355 -0.780 -0.722 -0.270 RESID 89 (G): -0.004 ----- -1.646 -0.209 ----- -0.258 RESID 90 (P): ----- ----- 0.799 -0.093 -1.294 ----- RESID 91 (I): 0.106 ----- -0.340 -0.034 -0.195 0.042 RESID 92 (A): 0.159 ----- -1.900 -0.867 -1.445 -0.101 RESID 93 (P): ----- ----- 0.983 -0.880 -1.246 ----- RESID 94 (G): 8.491 ----- 0.407 -0.034 ----- 0.462 RESID 95 (Q): 1.566 ----- 0.104 -0.202 -2.600 -0.119 RESID 96 (M): 1.580 ----- 0.708 0.131 -1.362 0.048 RESID 97 (R): -3.063 ----- -0.980 -1.737 -2.382 0.098 RESID 98 (E): -1.412 ----- -0.518 -1.022 -0.922 -0.103 RESID 99 (P): ----- ----- 0.812 0.197 ----- ----- RESID 100 (R): 1.750 ----- 0.049 -2.404 -2.248 0.927 RESID 101 (G): 7.932 ----- 0.010 0.662 ----- 2.290 RESID 102 (S): -0.461 ----- 1.125 -0.714 -1.002 0.769 RESID 103 (D): -0.447 ----- 1.735 -0.592 0.250 -0.031 RESID 104 (I): 7.084 ----- -3.780 1.325 -1.683 -0.044 RESID 105 (A): -5.684 ----- -0.316 -1.527 -1.545 -0.633 RESID 106 (G): -4.324 ----- -1.765 -0.809 ----- -0.360 RESID 107 (T): -1.356 ----- 1.226 -1.474 -0.744 0.239 RESID 108 (T): -5.416 ----- -0.712 -1.147 -0.908 -0.516 RESID 109 (S): -3.600 ----- 0.907 -3.592 1.211 -0.855 RESID 110 (T): -3.828 ----- 0.423 -2.487 0.536 0.457 RESID 111 (L): -2.703 ----- -0.209 -1.146 -1.616 0.136 RESID 112 (Q): -1.880 ----- 1.706 -0.611 -0.926 -0.658 RESID 113 (E): 2.478 ----- -1.260 -1.209 -0.574 -0.879 RESID 114 (Q): -1.317 ----- -0.537 0.191 -1.962 -0.279 RESID 115 (I): -1.584 ----- 1.404 0.214 -0.426 -0.061 RESID 116 (G): 3.309 ----- -0.715 -0.133 ----- -0.123 RESID 117 (W): -1.549 ----- 0.704 1.916 -2.448 0.161 RESID 118 (M): -1.134 ----- 0.116 0.413 0.924 0.098 RESID 119 (T): -4.129 ----- -0.773 -0.825 -0.140 0.005 RESID 120 (H): 0.097 ----- ----- -0.240 -3.090 -0.602 RESID 121 (N): -0.608 ----- -1.207 -2.344 0.632 -0.247 RESID 123 (P): ----- ----- 1.246 0.435 -0.446 ----- RESID 124 (I): 0.566 ----- 1.583 0.677 -1.159 -0.378 RESID 125 (P): ----- ----- -0.089 0.382 -2.260 ----- RESID 126 (V): -2.819 ----- -0.634 -0.169 -0.815 0.929 RESID 127 (G): -1.858 ----- -0.938 -0.490 ----- -0.707 RESID 128 (E): -0.399 ----- 0.761 -1.183 -1.057 -0.085 RESID 129 (I): 1.405 ----- -1.167 -0.189 -0.569 0.045 RESID 130 (Y): -2.315 ----- 1.153 -4.675 -1.967 -0.488 RESID 131 (K): -2.694 ----- -0.859 0.230 -1.102 0.070 RESID 132 (R): -1.628 ----- 0.411 -0.147 -1.673 -0.337 RESID 133 (W): 3.659 ----- -0.534 -0.906 -0.131 0.284 RESID 134 (I): -0.363 ----- -0.061 -0.822 -0.563 0.441 RESID 135 (I): 1.547 ----- 0.370 0.375 -1.098 0.594 RESID 136 (L): 1.998 ----- 1.823 0.324 -1.098 -0.027 RESID 137 (G): 1.533 ----- -0.585 -0.049 ----- 0.106 RESID 138 (L): 0.545 ----- 0.206 -0.186 -0.603 1.000 RESID 139 (N): 0.191 ----- 0.374 -0.004 0.181 0.272 RESID 140 (K): -0.835 ----- -0.140 1.021 -0.432 -0.071 RESID 141 (I): -0.021 ----- 0.664 -0.905 -0.745 -0.037 RESID 142 (V): -2.051 ----- 1.558 -1.045 -1.221 0.178 RESID 143 (R): 1.816 ----- -0.841 -1.076 -1.217 -0.458 RESID 144 (M): -0.220 ----- -0.383 -1.256 -1.087 0.098 RESID 145 (Y): 1.654 ----- 0.383 0.179 -0.230 0.119 RESID 146 (S): 3.087 ----- ----- 0.817 -0.707 0.306 RESID 147 (P): ----- ----- 0.294 -0.552 -1.169 ----- RESID 148 (T): 3.186 ----- 1.444 0.783 -0.904 0.733 RESID 149 (S): 1.819 ----- 3.408 -1.037 -1.121 -0.266 RESID 150 (I): 0.769 ----- 0.012 -0.901 -0.701 0.052 RESID 151 (L): -3.994 ----- 0.970 -1.366 -1.511 -0.707 RESID 152 (D): 1.002 ----- -0.634 0.489 0.663 -1.012 RESID 153 (I): -1.569 ----- -0.939 -1.238 -1.046 -0.249 RESID 154 (R): -2.104 ----- 0.751 -0.265 -1.138 0.242 RESID 155 (Q): 1.501 ----- 0.884 -0.814 -2.676 -0.002 RESID 156 (G): 3.375 ----- -1.373 1.250 ----- 0.753 RESID 157 (P): ----- ----- -0.483 0.542 -2.424 ----- RESID 158 (K): -1.589 ----- -0.167 -1.680 -1.911 0.443 RESID 159 (E): 4.583 ----- -0.240 -0.641 0.613 -0.619 RESID 160 (P): ----- ----- 0.599 -0.243 -0.572 ----- RESID 161 (F): 3.157 ----- -0.060 0.504 -1.395 0.209 RESID 162 (R): -1.887 ----- -0.734 0.221 0.013 0.408 RESID 163 (D): -1.078 ----- 0.505 0.113 -1.305 -0.837 RESID 164 (Y): 2.968 ----- -1.785 -1.858 -0.887 -0.079 RESID 165 (V): 1.557 ----- 0.103 -0.920 -0.578 0.222 RESID 166 (D): -1.533 ----- 0.213 -0.185 -0.178 -0.331 RESID 167 (R): -0.068 ----- 0.269 0.475 -0.076 -0.078 RESID 168 (F): 3.300 ----- 0.080 -0.173 -0.374 0.362 RESID 169 (Y): -2.770 ----- 1.600 1.007 -2.140 -0.129 RESID 170 (K): 1.459 ----- 0.474 -0.388 -0.893 -0.169 RESID 171 (T): 0.772 ----- -0.796 -0.398 -0.868 -0.266 RESID 172 (L): 0.268 ----- 0.213 -0.521 -0.389 -0.266 RESID 173 (R): -0.907 ----- 0.114 -0.312 -0.527 -0.064 RESID 174 (A): 3.514 ----- 1.467 0.824 -1.452 0.247 RESID 175 (E): -1.156 ----- ----- 1.639 -1.412 0.500 RESID 176 (Q): ----- ----- 1.413 1.051 0.517 ----- RESID 177 (A): -2.847 ----- 1.747 1.450 -2.789 -0.029 RESID 178 (S): -0.360 ----- -1.291 -0.551 -0.971 -0.201 RESID 179 (Q): -1.561 ----- ----- -2.456 -0.169 -0.504 RESID 182 (K): ----- ----- -1.790 ----- ----- ----- RESID 183 (N): 0.472 ----- -1.553 -2.539 -0.202 0.041 RESID 184 (A): 1.713 ----- -1.079 -1.846 -0.297 0.473 RESID 185 (A): 1.110 ----- -0.391 -2.608 -0.952 0.360 RESID 186 (T): 3.468 ----- -1.077 -1.115 -0.229 0.041 RESID 187 (E): -0.662 ----- 0.180 0.477 -1.913 0.335 RESID 188 (T): 3.118 ----- 0.552 1.144 -2.061 -0.537 RESID 189 (L): -1.170 ----- -0.248 -0.917 -0.693 -0.011 RESID 190 (L): 0.646 ----- 2.499 -0.322 -0.624 -0.087 RESID 191 (V): 2.590 ----- -1.403 0.253 -0.747 -0.084 RESID 192 (Q): -3.937 ----- -0.034 -0.168 -0.623 -0.740 RESID 193 (N): 0.547 ----- 0.916 -0.358 -1.429 -0.691 RESID 194 (A): 2.165 ----- -1.097 -0.636 -1.696 -0.260 RESID 195 (N): 0.070 ----- -2.336 -1.063 -2.563 0.590 RESID 196 (P): ----- ----- 0.800 0.198 -0.611 ----- RESID 197 (D): -0.775 ----- 0.670 0.595 -0.382 -0.850 RESID 198 (C): -3.255 ----- 0.548 1.548 -0.629 -0.268 RESID 199 (K): 0.882 ----- -0.464 0.854 -1.009 0.808 RESID 200 (T): 0.731 ----- -0.140 0.454 -0.109 -0.186 RESID 201 (I): 0.994 ----- 0.118 -0.003 -0.588 -0.341 RESID 202 (L): -1.277 ----- 1.685 -0.633 -0.443 -0.082 RESID 203 (K): 1.017 ----- 1.232 0.401 -1.881 -0.043 RESID 204 (A): -0.497 ----- 1.199 1.151 -1.834 -0.343 RESID 205 (L): -1.699 ----- 0.982 1.776 -1.407 0.135 RESID 206 (G): -2.558 ----- -3.294 -0.410 ----- -0.995 RESID 207 (P): ----- ----- 0.507 -0.908 -1.163 ----- RESID 208 (G): 3.001 ----- 0.968 0.462 ----- 0.369 RESID 209 (A): -0.522 ----- 0.381 -0.505 -1.065 -0.560 RESID 210 (T): -3.714 ----- 0.134 -1.113 0.757 0.262 RESID 211 (L): -2.507 ----- 0.784 -0.783 -1.553 0.035 RESID 212 (E): -0.462 ----- 0.622 -0.201 -0.648 -0.474 RESID 213 (E): 1.172 ----- 0.891 -0.113 -0.637 0.232 RESID 214 (M): 1.229 ----- -0.958 0.063 -0.454 -0.004 RESID 215 (M): -1.441 ----- 1.204 1.551 0.253 0.234 RESID 216 (T): 2.580 ----- -0.316 -0.520 -0.643 0.255 RESID 217 (A): -1.277 ----- 0.992 -0.019 -0.495 -0.275 RESID 218 (C): -5.048 ----- 1.514 2.028 -0.575 -0.347 RESID 219 (Q): 1.085 ----- -0.089 0.424 -1.222 0.104 RESID 220 (G): -3.787 ----- 0.556 -0.509 ----- -0.140 DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 196 Average Difference: 0.084 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 206 Average Difference: -0.084 +/- 1.019 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 214 Average Difference: 0.332 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 196 Average Difference: 0.936 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 196 Average Difference: 0.008 +/- 0.413 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.992 4.799 RESID 2 (I): C 175.063 175.063 174.604 0.459 RESID 2 (I): CA 60.065 60.065 59.667 0.398 RESID 2 (I): CB 36.867 36.867 41.277 -4.410 RESID 2 (I): H 8.831 8.831 7.982 0.849 RESID 3 (V): N 123.354 123.354 123.432 -0.078 RESID 3 (V): C 173.617 173.617 173.907 -0.290 RESID 3 (V): CA 58.823 58.823 60.578 -1.755 RESID 3 (V): CB 34.329 34.329 36.373 -2.044 RESID 3 (V): H 8.860 8.860 9.029 -0.169 RESID 4 (Q): N 122.481 122.481 122.027 0.454 RESID 4 (Q): C 176.888 176.888 175.665 1.223 RESID 4 (Q): CA 54.550 54.550 54.564 -0.014 RESID 4 (Q): CB 29.830 29.830 30.738 -0.908 RESID 4 (Q): H 8.296 8.296 8.510 -0.214 RESID 5 (N): N 124.947 124.947 123.154 1.793 RESID 5 (N): C 177.119 177.119 177.381 -0.262 RESID 5 (N): CA 50.735 50.735 53.611 -2.876 RESID 5 (N): CB 38.044 38.044 39.531 -1.487 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 124.046 -4.863 RESID 6 (L): C 178.117 178.117 176.577 1.540 RESID 6 (L): CA 56.988 56.988 57.142 -0.154 RESID 6 (L): CB 40.486 40.486 42.093 -1.607 RESID 6 (L): H 8.105 8.105 8.696 -0.591 RESID 7 (Q): N 116.388 116.388 117.694 -1.306 RESID 7 (Q): C 176.227 176.227 176.297 -0.070 RESID 7 (Q): CA 55.791 55.791 55.373 0.418 RESID 7 (Q): CB 27.704 27.704 27.838 -0.134 RESID 7 (Q): H 7.501 7.501 8.139 -0.638 RESID 8 (G): N 108.183 108.183 106.870 1.313 RESID 8 (G): C 174.173 174.173 173.909 0.264 RESID 8 (G): CA 45.064 45.064 45.231 -0.167 RESID 8 (G): H 8.026 8.026 7.628 0.398 RESID 9 (Q): N 120.487 120.487 119.141 1.346 RESID 9 (Q): C 175.131 175.131 175.551 -0.420 RESID 9 (Q): CA 53.886 53.886 55.100 -1.214 RESID 9 (Q): CB 28.735 28.735 29.237 -0.502 RESID 9 (Q): H 7.851 7.851 8.014 -0.163 RESID 10 (M): N 121.210 121.210 123.168 -1.958 RESID 10 (M): C 175.932 175.932 176.329 -0.397 RESID 10 (M): CA 53.785 53.785 54.331 -0.546 RESID 10 (M): CB 30.347 30.347 31.065 -0.718 RESID 10 (M): H 8.400 8.400 8.621 -0.221 RESID 11 (V): N 120.416 120.416 116.295 4.121 RESID 11 (V): C 174.205 174.205 173.934 0.271 RESID 11 (V): CA 59.235 59.235 58.419 0.816 RESID 11 (V): CB 34.596 34.596 35.055 -0.459 RESID 11 (V): H 9.040 9.040 8.928 0.112 RESID 12 (H): N 121.909 121.909 121.661 0.248 RESID 12 (H): CA 56.870 56.870 55.781 1.089 RESID 12 (H): CB 31.668 31.668 31.072 0.596 RESID 12 (H): H 8.642 8.642 8.771 -0.129 RESID 13 (Q): N 126.082 126.082 126.975 -0.893 RESID 13 (Q): C 173.720 173.720 174.056 -0.336 RESID 13 (Q): CA 53.626 53.626 54.190 -0.564 RESID 13 (Q): CB 31.475 31.475 30.794 0.681 RESID 13 (Q): H 7.896 7.896 7.753 0.143 RESID 14 (A): N 125.781 125.781 126.851 -1.070 RESID 14 (A): C 178.131 178.131 177.844 0.287 RESID 14 (A): CA 51.739 51.739 52.199 -0.460 RESID 14 (A): CB 18.009 18.009 19.665 -1.656 RESID 14 (A): H 8.247 8.247 8.293 -0.046 RESID 15 (I): N 121.877 121.877 122.966 -1.089 RESID 15 (I): C 174.650 174.650 176.455 -1.805 RESID 15 (I): CA 61.603 61.603 61.798 -0.195 RESID 15 (I): CB 37.613 37.613 38.173 -0.560 RESID 15 (I): H 8.202 8.202 8.510 -0.308 RESID 16 (S): N 123.697 123.697 123.013 0.684 RESID 16 (S): C 174.298 174.298 174.288 0.010 RESID 16 (S): CA 55.836 55.836 57.652 -1.816 RESID 16 (S): CB 63.057 63.057 63.397 -0.340 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.449 0.378 RESID 17 (P): CA 64.869 64.869 65.582 -0.713 RESID 17 (P): CB 31.142 31.142 31.998 -0.856 RESID 18 (R): N 116.504 116.504 117.217 -0.713 RESID 18 (R): C 179.351 179.351 178.230 1.121 RESID 18 (R): CA 58.833 58.833 59.557 -0.724 RESID 18 (R): CB 28.926 28.926 30.019 -1.093 RESID 18 (R): H 7.897 7.897 8.555 -0.658 RESID 19 (T): N 119.908 119.908 117.702 2.206 RESID 19 (T): C 175.817 175.817 176.700 -0.883 RESID 19 (T): CA 65.762 65.762 66.715 -0.953 RESID 19 (T): CB 67.762 67.762 68.424 -0.662 RESID 19 (T): H 7.618 7.618 7.354 0.264 RESID 20 (L): N 121.346 121.346 122.375 -1.029 RESID 20 (L): C 178.591 178.591 179.265 -0.674 RESID 20 (L): CA 57.830 57.830 58.403 -0.573 RESID 20 (L): CB 40.426 40.426 41.656 -1.230 RESID 20 (L): H 7.956 7.956 8.594 -0.638 RESID 21 (N): N 116.331 116.331 117.489 -1.158 RESID 21 (N): C 177.526 177.526 177.448 0.078 RESID 21 (N): CA 55.679 55.679 56.478 -0.799 RESID 21 (N): CB 37.657 37.657 38.812 -1.155 RESID 21 (N): H 8.517 8.517 8.296 0.221 RESID 22 (A): N 122.526 122.526 123.507 -0.981 RESID 22 (A): CA 54.428 54.428 55.181 -0.753 RESID 22 (A): CB 17.409 17.409 18.028 -0.619 RESID 22 (A): H 7.702 7.702 7.980 -0.278 RESID 23 (W): C 175.906 175.906 178.089 -2.183 RESID 23 (W): CA 58.122 58.122 60.141 -2.019 RESID 23 (W): CB 29.341 29.341 29.886 -0.545 RESID 24 (V): N 118.480 118.480 118.355 0.125 RESID 24 (V): C 178.306 178.306 177.849 0.457 RESID 24 (V): CA 66.097 66.097 66.056 0.041 RESID 24 (V): CB 30.675 30.675 31.194 -0.519 RESID 24 (V): H 8.221 8.221 8.107 0.114 RESID 25 (K): N 118.035 118.035 121.500 -3.465 RESID 25 (K): C 178.704 178.704 178.621 0.083 RESID 25 (K): CA 58.386 58.386 59.431 -1.045 RESID 25 (K): CB 30.792 30.792 32.335 -1.543 RESID 25 (K): H 7.698 7.698 7.507 0.191 RESID 26 (V): C 177.469 177.469 177.994 -0.525 RESID 26 (V): CA 65.601 65.601 66.629 -1.028 RESID 27 (V): N 120.533 120.533 118.843 1.690 RESID 27 (V): C 179.017 179.017 177.688 1.329 RESID 27 (V): CA 65.302 65.302 66.071 -0.769 RESID 27 (V): CB 29.846 29.846 30.688 -0.842 RESID 27 (V): H 7.246 7.246 7.359 -0.113 RESID 28 (E): N 119.999 119.999 119.281 0.718 RESID 28 (E): C 178.548 178.548 179.312 -0.764 RESID 28 (E): CA 58.829 58.829 59.333 -0.504 RESID 28 (E): CB 28.996 28.996 29.540 -0.543 RESID 28 (E): H 8.163 8.163 7.579 0.584 RESID 29 (E): N 116.358 116.358 118.255 -1.897 RESID 29 (E): C 178.425 178.425 178.632 -0.207 RESID 29 (E): CA 58.042 58.042 58.107 -0.065 RESID 29 (E): CB 29.953 29.953 30.431 -0.478 RESID 29 (E): H 8.002 8.002 8.024 -0.022 RESID 30 (K): N 115.943 115.943 119.547 -3.604 RESID 30 (K): C 176.723 176.723 175.852 0.871 RESID 30 (K): CA 54.979 54.979 53.952 1.027 RESID 30 (K): CB 31.428 31.428 30.145 1.283 RESID 30 (K): H 8.310 8.310 8.245 0.065 RESID 31 (A): N 123.665 123.665 123.414 0.251 RESID 31 (A): C 174.015 174.015 176.767 -2.752 RESID 31 (A): CA 52.642 52.642 54.467 -1.825 RESID 31 (A): CB 16.588 16.588 18.521 -1.933 RESID 31 (A): H 7.781 7.781 7.295 0.486 RESID 32 (F): N 113.862 113.862 117.295 -3.433 RESID 32 (F): C 174.661 174.661 174.556 0.105 RESID 32 (F): CA 57.609 57.609 56.054 1.555 RESID 32 (F): CB 36.578 36.578 38.063 -1.485 RESID 32 (F): H 7.179 7.179 8.126 -0.947 RESID 33 (S): N 114.864 114.864 117.627 -2.763 RESID 33 (S): C 173.330 173.330 174.775 -1.445 RESID 33 (S): CA 56.575 56.575 55.927 0.648 RESID 33 (S): CB 62.710 62.710 64.292 -1.582 RESID 33 (S): H 7.105 7.105 7.560 -0.455 RESID 34 (P): C 178.587 178.587 177.994 0.593 RESID 34 (P): CA 65.758 65.758 65.271 0.487 RESID 34 (P): CB 30.853 30.853 31.757 -0.904 RESID 35 (E): N 116.240 116.240 118.120 -1.880 RESID 35 (E): C 177.344 177.344 178.232 -0.888 RESID 35 (E): CA 58.325 58.325 58.486 -0.161 RESID 35 (E): CB 28.896 28.896 28.859 0.037 RESID 35 (E): H 8.506 8.506 7.708 0.798 RESID 36 (V): N 117.206 117.206 119.656 -2.450 RESID 36 (V): C 176.812 176.812 177.193 -0.381 RESID 36 (V): CA 64.643 64.643 66.067 -1.424 RESID 36 (V): CB 30.708 30.708 32.068 -1.360 RESID 36 (V): H 8.179 8.179 7.793 0.386 RESID 37 (I): N 119.576 119.576 120.420 -0.844 RESID 37 (I): C 175.364 175.364 174.860 0.504 RESID 37 (I): CA 67.294 67.294 67.288 0.006 RESID 37 (I): CB 34.031 34.031 35.551 -1.520 RESID 37 (I): H 7.438 7.438 7.576 -0.138 RESID 38 (P): C 180.208 180.208 179.052 1.156 RESID 38 (P): CA 64.991 64.991 65.967 -0.976 RESID 38 (P): CB 29.647 29.647 31.596 -1.949 RESID 39 (M): N 116.413 116.413 116.590 -0.177 RESID 39 (M): C 177.328 177.328 178.318 -0.990 RESID 39 (M): CA 57.774 57.774 57.526 0.248 RESID 39 (M): CB 31.107 31.107 31.667 -0.560 RESID 39 (M): H 7.024 7.024 7.530 -0.506 RESID 40 (F): N 120.989 120.989 121.006 -0.017 RESID 40 (F): C 178.739 178.739 177.310 1.429 RESID 40 (F): CA 61.458 61.458 61.672 -0.214 RESID 40 (F): CB 37.571 37.571 38.945 -1.374 RESID 40 (F): H 8.736 8.736 8.986 -0.250 RESID 41 (S): N 114.834 114.834 115.660 -0.826 RESID 41 (S): C 175.784 175.784 175.784 0.000 RESID 41 (S): CA 61.979 61.979 61.465 0.514 RESID 41 (S): H 8.329 8.329 8.195 0.134 RESID 42 (A): N 122.458 122.458 123.708 -1.250 RESID 42 (A): C 180.324 180.324 180.402 -0.078 RESID 42 (A): CA 54.372 54.372 54.487 -0.115 RESID 42 (A): CB 17.418 17.418 18.930 -1.512 RESID 42 (A): H 7.710 7.710 7.465 0.245 RESID 44 (S): N 109.668 109.668 112.615 -2.947 RESID 44 (S): C 174.789 174.789 173.831 0.958 RESID 44 (S): CA 57.032 57.032 58.107 -1.075 RESID 44 (S): CB 62.801 62.801 62.675 0.126 RESID 44 (S): H 7.079 7.079 7.546 -0.467 RESID 45 (E): N 125.622 125.622 121.883 3.739 RESID 45 (E): C 178.227 178.227 177.500 0.727 RESID 45 (E): CA 57.752 57.752 57.503 0.249 RESID 45 (E): CB 28.288 28.288 29.166 -0.878 RESID 45 (E): H 7.015 7.015 7.218 -0.203 RESID 46 (G): N 115.828 115.828 110.889 4.939 RESID 46 (G): C 174.318 174.318 173.943 0.375 RESID 46 (G): CA 45.438 45.438 45.187 0.251 RESID 46 (G): H 9.212 9.212 8.615 0.597 RESID 47 (A): N 120.284 120.284 124.662 -4.378 RESID 47 (A): C 178.457 178.457 177.075 1.382 RESID 47 (A): CA 52.699 52.699 52.090 0.609 RESID 47 (A): CB 19.291 19.291 19.534 -0.242 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.214 -6.765 RESID 48 (T): C 174.625 174.625 174.556 0.069 RESID 48 (T): CA 59.499 59.499 60.442 -0.943 RESID 48 (T): CB 68.913 68.913 68.600 0.312 RESID 48 (T): H 8.718 8.718 8.184 0.534 RESID 49 (P): C 176.943 176.943 178.462 -1.519 RESID 49 (P): CA 66.751 66.751 66.275 0.476 RESID 49 (P): CB 29.736 29.736 31.645 -1.909 RESID 50 (Q): N 116.424 116.424 117.254 -0.830 RESID 50 (Q): C 178.919 178.919 177.822 1.097 RESID 50 (Q): CA 59.693 59.693 59.150 0.543 RESID 50 (Q): CB 28.084 28.084 28.265 -0.181 RESID 50 (Q): H 8.342 8.342 7.926 0.416 RESID 51 (D): N 120.826 120.826 120.412 0.414 RESID 51 (D): C 178.224 178.224 179.039 -0.815 RESID 51 (D): CA 57.228 57.228 57.285 -0.057 RESID 51 (D): CB 40.617 40.617 40.580 0.037 RESID 51 (D): H 7.919 7.919 7.670 0.249 RESID 52 (L): N 120.317 120.317 119.680 0.637 RESID 52 (L): C 178.982 178.982 179.114 -0.132 RESID 52 (L): CA 57.690 57.690 58.191 -0.501 RESID 52 (L): CB 39.442 39.442 41.781 -2.339 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.223 0.940 RESID 53 (N): C 178.149 178.149 177.565 0.584 RESID 53 (N): CA 56.040 56.040 56.062 -0.022 RESID 53 (N): CB 36.716 36.716 38.554 -1.838 RESID 53 (N): H 8.595 8.595 8.397 0.198 RESID 54 (T): N 120.183 120.183 118.222 1.961 RESID 54 (T): C 177.093 177.093 176.638 0.455 RESID 54 (T): CA 66.747 66.747 66.954 -0.207 RESID 54 (T): CB 67.605 67.605 68.893 -1.288 RESID 54 (T): H 8.362 8.362 8.057 0.305 RESID 55 (M): N 120.374 120.374 119.399 0.975 RESID 55 (M): C 179.477 179.477 179.286 0.191 RESID 55 (M): CA 59.922 59.922 57.942 1.980 RESID 55 (M): CB 32.091 32.091 31.550 0.541 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.122 0.912 RESID 56 (L): C 178.977 178.977 179.478 -0.501 RESID 56 (L): CA 57.690 57.690 57.575 0.115 RESID 56 (L): CB 40.223 40.223 41.311 -1.088 RESID 56 (L): H 8.525 8.525 8.043 0.482 RESID 57 (N): N 116.447 116.447 118.519 -2.072 RESID 57 (N): C 177.102 177.102 177.739 -0.637 RESID 57 (N): CA 54.773 54.773 56.027 -1.254 RESID 57 (N): CB 37.490 37.490 38.769 -1.279 RESID 57 (N): H 8.375 8.375 8.643 -0.268 RESID 58 (T): N 111.724 111.724 114.673 -2.949 RESID 58 (T): C 174.958 174.958 175.682 -0.724 RESID 58 (T): CA 63.653 63.653 65.260 -1.607 RESID 58 (T): CB 68.986 68.986 69.135 -0.149 RESID 58 (T): H 7.483 7.483 7.874 -0.391 RESID 59 (V): N 120.153 120.153 115.758 4.395 RESID 59 (V): C 175.994 175.994 176.639 -0.645 RESID 59 (V): CA 62.564 62.564 60.523 2.041 RESID 59 (V): CB 30.523 30.523 31.248 -0.726 RESID 59 (V): H 7.307 7.307 7.552 -0.245 RESID 60 (G): N 113.309 113.309 111.057 2.252 RESID 60 (G): C 174.472 174.472 175.259 -0.787 RESID 60 (G): CA 44.892 44.892 47.305 -2.413 RESID 60 (G): H 8.197 8.197 7.506 0.691 RESID 61 (G): N 108.981 108.981 108.561 0.420 RESID 61 (G): C 173.931 173.931 175.420 -1.489 RESID 61 (G): CA 44.938 44.938 45.986 -1.048 RESID 61 (G): H 8.205 8.205 8.391 -0.186 RESID 62 (H): N 119.423 119.423 122.948 -3.525 RESID 62 (H): CA 55.375 55.375 55.744 -0.369 RESID 62 (H): CB 28.338 28.338 27.951 0.387 RESID 62 (H): H 8.249 8.249 7.789 0.460 RESID 63 (Q): N 120.112 120.112 125.244 -5.132 RESID 63 (Q): C 178.619 178.619 177.096 1.523 RESID 63 (Q): CA 60.016 60.016 59.129 0.887 RESID 63 (Q): CB 27.470 27.470 28.298 -0.828 RESID 63 (Q): H 8.312 8.312 8.021 0.291 RESID 64 (A): N 122.070 122.070 122.022 0.048 RESID 64 (A): C 180.645 180.645 179.283 1.362 RESID 64 (A): CA 54.363 54.363 54.559 -0.197 RESID 64 (A): CB 16.830 16.830 17.758 -0.928 RESID 64 (A): H 8.646 8.646 8.487 0.159 RESID 65 (A): N 122.101 122.101 121.797 0.304 RESID 65 (A): C 179.165 179.165 179.227 -0.062 RESID 65 (A): CA 54.323 54.323 55.035 -0.712 RESID 65 (A): CB 17.403 17.403 18.537 -1.134 RESID 65 (A): H 7.938 7.938 8.262 -0.324 RESID 66 (M): N 115.922 115.922 118.487 -2.565 RESID 66 (M): C 179.437 179.437 178.335 1.102 RESID 66 (M): CA 56.210 56.210 58.300 -2.090 RESID 66 (M): CB 29.680 29.680 32.011 -2.331 RESID 66 (M): H 8.328 8.328 8.483 -0.155 RESID 67 (Q): N 120.598 120.598 118.457 2.141 RESID 67 (Q): C 178.374 178.374 178.473 -0.099 RESID 67 (Q): CA 58.420 58.420 58.827 -0.407 RESID 67 (Q): CB 26.882 26.882 28.194 -1.312 RESID 67 (Q): H 8.174 8.174 8.215 -0.041 RESID 68 (M): N 119.693 119.693 120.519 -0.826 RESID 68 (M): C 179.669 179.669 178.430 1.239 RESID 68 (M): CA 58.406 58.406 57.764 0.642 RESID 68 (M): CB 31.717 31.717 32.217 -0.500 RESID 68 (M): H 7.557 7.557 7.718 -0.161 RESID 69 (L): N 123.248 123.248 119.906 3.342 RESID 69 (L): C 178.454 178.454 178.859 -0.405 RESID 69 (L): CA 58.521 58.521 58.007 0.514 RESID 69 (L): CB 40.712 40.712 41.251 -0.539 RESID 69 (L): H 8.287 8.287 8.408 -0.121 RESID 70 (K): N 119.528 119.528 120.145 -0.617 RESID 70 (K): C 178.891 178.891 178.632 0.259 RESID 70 (K): CA 59.369 59.369 60.396 -1.027 RESID 70 (K): CB 30.800 30.800 32.284 -1.484 RESID 70 (K): H 8.306 8.306 8.365 -0.059 RESID 71 (E): N 119.059 119.059 118.200 0.859 RESID 71 (E): C 179.464 179.464 179.232 0.232 RESID 71 (E): CA 59.103 59.103 59.024 0.079 RESID 71 (E): CB 28.395 28.395 29.115 -0.720 RESID 71 (E): H 8.163 8.163 7.942 0.221 RESID 72 (T): N 117.976 117.976 116.924 1.052 RESID 72 (T): C 175.916 175.916 176.501 -0.585 RESID 72 (T): CA 66.907 66.907 67.332 -0.425 RESID 72 (T): CB 68.163 68.163 68.675 -0.512 RESID 72 (T): H 7.794 7.794 7.681 0.113 RESID 73 (I): N 122.293 122.293 122.027 0.266 RESID 73 (I): C 176.844 176.844 177.575 -0.731 RESID 73 (I): CA 65.347 65.347 65.771 -0.424 RESID 73 (I): CB 37.020 37.020 37.844 -0.824 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 118.152 -1.196 RESID 74 (N): C 178.642 178.642 177.618 1.024 RESID 74 (N): CA 55.588 55.588 56.736 -1.148 RESID 74 (N): CB 37.023 37.023 38.177 -1.154 RESID 74 (N): H 8.165 8.165 8.582 -0.417 RESID 75 (E): N 122.128 122.128 120.686 1.442 RESID 75 (E): C 179.549 179.549 178.616 0.933 RESID 75 (E): CA 58.896 58.896 59.077 -0.181 RESID 75 (E): CB 28.408 28.408 29.219 -0.811 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 119.197 1.660 RESID 76 (E): C 179.419 179.419 178.507 0.912 RESID 76 (E): CA 57.647 57.647 58.335 -0.688 RESID 76 (E): CB 26.078 26.078 28.424 -2.346 RESID 76 (E): H 8.090 8.090 8.106 -0.016 RESID 77 (A): N 124.318 124.318 121.278 3.040 RESID 77 (A): C 178.886 178.886 179.577 -0.691 RESID 77 (A): CA 54.437 54.437 54.866 -0.429 RESID 77 (A): CB 16.640 16.640 17.981 -1.341 RESID 77 (A): H 8.246 8.246 7.928 0.318 RESID 78 (A): N 119.667 119.667 120.578 -0.911 RESID 78 (A): C 181.374 181.374 179.981 1.393 RESID 78 (A): CA 54.261 54.261 54.976 -0.715 RESID 78 (A): CB 16.777 16.777 18.250 -1.472 RESID 78 (A): H 7.439 7.439 7.731 -0.292 RESID 79 (E): N 121.472 121.472 119.035 2.437 RESID 79 (E): C 178.435 178.435 178.533 -0.098 RESID 79 (E): CA 58.099 58.099 58.983 -0.884 RESID 79 (E): CB 28.086 28.086 29.611 -1.525 RESID 79 (E): H 7.696 7.696 7.623 0.073 RESID 80 (W): N 121.572 121.572 122.081 -0.509 RESID 80 (W): C 179.617 179.617 178.441 1.176 RESID 80 (W): CA 61.361 61.361 60.487 0.874 RESID 80 (W): CB 28.839 28.839 29.737 -0.898 RESID 80 (W): H 8.413 8.413 8.752 -0.339 RESID 81 (D): N 120.002 120.002 119.702 0.300 RESID 81 (D): C 178.558 178.558 177.777 0.781 RESID 81 (D): CA 57.136 57.136 57.234 -0.098 RESID 81 (D): CB 38.951 38.951 40.836 -1.885 RESID 81 (D): H 8.161 8.161 8.216 -0.055 RESID 82 (R): N 121.010 121.010 118.925 2.085 RESID 82 (R): C 178.218 178.218 178.183 0.035 RESID 82 (R): CA 58.773 58.773 58.732 0.041 RESID 82 (R): CB 29.605 29.605 30.293 -0.688 RESID 82 (R): H 7.766 7.766 7.376 0.390 RESID 83 (L): N 117.107 117.107 118.482 -1.375 RESID 83 (L): C 176.303 176.303 177.132 -0.829 RESID 83 (L): CA 54.728 54.728 56.532 -1.804 RESID 83 (L): CB 41.570 41.570 42.415 -0.845 RESID 83 (L): H 7.525 7.525 7.838 -0.313 RESID 84 (H): N 117.358 117.358 114.110 3.248 RESID 84 (H): CA 52.667 52.667 52.439 0.228 RESID 84 (H): CB 26.492 26.492 28.403 -1.911 RESID 84 (H): H 7.603 7.603 7.966 -0.363 RESID 85 (P): C 177.121 177.121 177.009 0.112 RESID 85 (P): CA 62.693 62.693 62.629 0.064 RESID 85 (P): CB 30.970 30.970 32.455 -1.485 RESID 86 (V): N 121.059 121.059 119.544 1.515 RESID 86 (V): C 176.303 176.303 175.926 0.377 RESID 86 (V): CA 61.702 61.702 62.772 -1.070 RESID 86 (V): CB 31.957 31.957 32.581 -0.624 RESID 86 (V): H 8.126 8.126 8.095 0.031 RESID 87 (H): N 125.415 125.415 122.082 3.333 RESID 87 (H): CA 55.425 55.425 54.709 0.716 RESID 87 (H): CB 29.192 29.192 30.523 -1.331 RESID 87 (H): H 8.746 8.746 8.066 0.680 RESID 88 (A): N 127.648 127.648 127.951 -0.303 RESID 88 (A): C 177.480 177.480 178.315 -0.835 RESID 88 (A): CA 51.855 51.855 52.341 -0.486 RESID 88 (A): CB 18.400 18.400 18.794 -0.394 RESID 88 (A): H 8.377 8.377 8.677 -0.300 RESID 89 (G): N 109.302 109.302 108.835 0.467 RESID 89 (G): C 171.236 171.236 172.809 -1.573 RESID 89 (G): CA 43.948 43.948 43.749 0.199 RESID 89 (G): H 7.929 7.929 8.512 -0.583 RESID 90 (P): C 176.953 176.953 176.453 0.500 RESID 90 (P): CA 62.511 62.511 62.933 -0.422 RESID 90 (P): CB 31.228 31.228 32.776 -1.548 RESID 91 (I): N 122.181 122.181 116.861 5.320 RESID 91 (I): C 175.776 175.776 175.480 0.296 RESID 91 (I): CA 59.711 59.711 60.354 -0.643 RESID 91 (I): CB 37.679 37.679 38.522 -0.843 RESID 91 (I): H 8.239 8.239 8.068 0.171 RESID 92 (A): N 130.746 130.746 129.928 0.818 RESID 92 (A): C 175.049 175.049 177.334 -2.285 RESID 92 (A): CA 50.054 50.054 50.617 -0.563 RESID 92 (A): CB 17.059 17.059 18.243 -1.184 RESID 92 (A): H 8.260 8.260 8.483 -0.223 RESID 93 (P): C 178.165 178.165 177.185 0.980 RESID 93 (P): CA 63.580 63.580 64.463 -0.883 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.275 112.275 103.709 8.566 RESID 94 (G): C 174.269 174.269 173.921 0.348 RESID 94 (G): CA 44.895 44.895 44.938 -0.043 RESID 94 (G): H 8.610 8.610 8.138 0.472 RESID 95 (Q): N 120.052 120.052 118.847 1.205 RESID 95 (Q): C 175.195 175.195 175.285 -0.090 RESID 95 (Q): CA 54.175 54.175 54.320 -0.145 RESID 95 (Q): CB 28.925 28.925 31.324 -2.399 RESID 95 (Q): H 7.785 7.785 7.920 -0.135 RESID 96 (M): N 121.572 121.572 119.757 1.815 RESID 96 (M): C 176.072 176.072 175.893 0.179 RESID 96 (M): CA 54.297 54.297 53.447 0.851 RESID 96 (M): CB 33.491 33.491 34.251 -0.760 RESID 96 (M): H 8.414 8.414 8.307 0.107 RESID 97 (R): N 123.907 123.907 124.875 -0.968 RESID 97 (R): C 174.875 174.875 176.594 -1.719 RESID 97 (R): CA 54.851 54.851 56.470 -1.619 RESID 97 (R): CB 29.102 29.102 31.152 -2.050 RESID 97 (R): H 8.664 8.664 8.592 0.072 RESID 98 (E): N 123.482 123.482 126.827 -3.345 RESID 98 (E): C 174.698 174.698 174.990 -0.292 RESID 98 (E): CA 53.830 53.830 54.847 -1.017 RESID 98 (E): CB 28.870 28.870 29.588 -0.718 RESID 98 (E): H 8.642 8.642 8.918 -0.276 RESID 99 (P): C 177.311 177.311 176.663 0.648 RESID 99 (P): CA 62.255 62.255 62.067 0.188 RESID 100 (R): N 122.208 122.208 120.838 1.370 RESID 100 (R): C 178.541 178.541 178.547 -0.006 RESID 100 (R): CA 52.801 52.801 54.121 -1.321 RESID 100 (R): CB 29.642 29.642 31.448 -1.806 RESID 100 (R): H 9.697 9.697 8.500 1.197 RESID 101 (G): N 117.170 117.170 108.690 8.480 RESID 101 (G): C 176.082 176.082 176.026 0.056 RESID 101 (G): CA 48.020 48.020 47.408 0.612 RESID 101 (G): H 11.573 11.573 9.162 2.411 RESID 102 (S): N 115.094 115.094 115.351 -0.257 RESID 102 (S): C 176.937 176.937 175.858 1.079 RESID 102 (S): CA 60.434 60.434 60.591 -0.157 RESID 102 (S): CB 61.273 61.273 62.325 -1.052 RESID 102 (S): H 9.196 9.196 8.377 0.819 RESID 103 (D): N 123.328 123.328 123.758 -0.430 RESID 103 (D): C 179.792 179.792 177.910 1.882 RESID 103 (D): CA 56.436 56.436 56.921 -0.485 RESID 103 (D): CB 40.620 40.620 40.374 0.246 RESID 103 (D): H 7.310 7.310 7.365 -0.055 RESID 104 (I): N 126.102 126.102 119.004 7.098 RESID 104 (I): C 172.720 172.720 176.508 -3.788 RESID 104 (I): CA 65.307 65.307 64.005 1.302 RESID 104 (I): CB 35.733 35.733 37.430 -1.697 RESID 104 (I): H 7.372 7.372 7.442 -0.070 RESID 105 (A): N 112.554 112.554 118.244 -5.690 RESID 105 (A): C 177.247 177.247 177.565 -0.318 RESID 105 (A): CA 50.100 50.100 51.626 -1.526 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.541 -0.637 RESID 106 (G): N 102.538 102.538 106.861 -4.323 RESID 106 (G): C 173.806 173.806 175.573 -1.767 RESID 106 (G): CA 44.927 44.927 45.741 -0.814 RESID 106 (G): H 6.898 6.898 7.256 -0.358 RESID 107 (T): N 113.544 113.544 115.068 -1.524 RESID 107 (T): C 177.016 177.016 175.663 1.353 RESID 107 (T): CA 63.516 63.516 65.017 -1.501 RESID 107 (T): CB 68.163 68.163 68.962 -0.799 RESID 107 (T): H 8.163 8.163 7.960 0.203 RESID 108 (T): N 106.573 106.573 113.015 -6.442 RESID 108 (T): C 173.268 173.268 174.157 -0.889 RESID 108 (T): CA 60.605 60.605 61.583 -0.978 RESID 108 (T): CB 68.841 68.841 69.641 -0.800 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 117.258 -4.722 RESID 109 (S): C 174.094 174.094 173.686 0.408 RESID 109 (S): CA 53.701 53.701 57.021 -3.320 RESID 109 (S): CB 65.895 65.895 66.792 -0.897 RESID 109 (S): H 7.060 7.060 7.756 -0.696 RESID 110 (T): N 113.004 113.004 113.893 -0.889 RESID 110 (T): C 175.876 175.876 175.777 0.099 RESID 110 (T): CA 59.162 59.162 60.159 -0.997 RESID 110 (T): CB 70.769 70.769 70.343 0.426 RESID 110 (T): H 8.787 8.787 8.560 0.227 RESID 111 (L): N 122.967 122.967 123.445 -0.478 RESID 111 (L): C 178.174 178.174 178.312 -0.138 RESID 111 (L): CA 56.860 56.860 57.956 -1.097 RESID 111 (L): CB 39.984 39.984 41.169 -1.185 RESID 111 (L): H 8.741 8.741 8.682 0.059 RESID 112 (Q): N 116.024 116.024 117.057 -1.033 RESID 112 (Q): C 179.694 179.694 178.616 1.078 RESID 112 (Q): CA 59.104 59.104 59.013 0.091 RESID 112 (Q): CB 26.831 26.831 27.621 -0.790 RESID 112 (Q): H 8.081 8.081 8.821 -0.740 RESID 113 (E): N 121.141 121.141 120.108 1.033 RESID 113 (E): C 177.759 177.759 179.055 -1.296 RESID 113 (E): CA 58.358 58.358 59.110 -0.752 RESID 113 (E): CB 28.283 28.283 29.160 -0.877 RESID 113 (E): H 7.593 7.593 7.649 -0.056 RESID 114 (Q): N 118.198 118.198 119.399 -1.201 RESID 114 (Q): C 178.242 178.242 178.650 -0.408 RESID 114 (Q): CA 59.583 59.583 59.476 0.107 RESID 114 (Q): CB 26.944 26.944 28.935 -1.991 RESID 114 (Q): H 7.933 7.933 8.161 -0.228 RESID 115 (I): N 118.448 118.448 120.117 -1.669 RESID 115 (I): C 179.560 179.560 178.371 1.189 RESID 115 (I): CA 65.155 65.155 64.784 0.371 RESID 115 (I): CB 37.279 37.279 37.770 -0.492 RESID 115 (I): H 8.568 8.568 8.620 -0.052 RESID 116 (G): N 111.302 111.302 108.093 3.209 RESID 116 (G): C 176.050 176.050 175.614 0.436 RESID 116 (G): CA 46.771 46.771 46.838 -0.067 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.038 0.838 RESID 117 (W): C 178.942 178.942 178.214 0.728 RESID 117 (W): CA 61.621 61.621 58.727 2.894 RESID 117 (W): CB 26.857 26.857 29.508 -2.651 RESID 117 (W): H 8.199 8.199 7.821 0.378 RESID 118 (M): N 116.528 116.528 118.232 -1.704 RESID 118 (M): C 177.384 177.384 177.293 0.091 RESID 118 (M): CA 59.275 59.275 57.821 1.454 RESID 118 (M): CB 33.959 33.959 32.416 1.543 RESID 118 (M): H 8.442 8.442 8.367 0.075 RESID 119 (T): N 105.036 105.036 108.686 -3.650 RESID 119 (T): C 173.698 173.698 174.628 -0.930 RESID 119 (T): CA 60.667 60.667 61.549 -0.882 RESID 119 (T): CB 69.513 69.513 69.154 0.359 RESID 119 (T): H 7.840 7.840 7.823 0.017 RESID 120 (H): N 123.828 123.828 123.393 0.435 RESID 120 (H): CA 56.865 56.865 56.499 0.366 RESID 120 (H): CB 28.064 28.064 31.301 -3.237 RESID 120 (H): H 7.160 7.160 7.868 -0.708 RESID 121 (N): N 119.862 119.862 120.341 -0.479 RESID 121 (N): C 172.676 172.676 173.521 -0.845 RESID 121 (N): CA 48.832 48.832 50.728 -1.896 RESID 121 (N): CB 39.097 39.097 38.104 0.993 RESID 121 (N): H 7.310 7.310 7.488 -0.178 RESID 123 (P): C 177.534 177.534 176.103 1.431 RESID 123 (P): CA 63.741 63.741 63.210 0.531 RESID 123 (P): CB 31.775 31.775 32.255 -0.480 RESID 124 (I): N 122.925 122.925 121.989 0.936 RESID 124 (I): C 176.283 176.283 174.818 1.465 RESID 124 (I): CA 58.730 58.730 57.194 1.536 RESID 124 (I): CB 37.233 37.233 37.913 -0.680 RESID 124 (I): H 8.174 8.174 8.639 -0.465 RESID 125 (P): C 176.868 176.868 177.650 -0.782 RESID 125 (P): CA 62.385 62.385 62.084 0.300 RESID 125 (P): CB 27.782 27.782 29.744 -1.962 RESID 126 (V): N 116.272 116.272 118.645 -2.373 RESID 126 (V): C 176.584 176.584 177.195 -0.611 RESID 126 (V): CA 65.369 65.369 65.714 -0.345 RESID 126 (V): CB 29.835 29.835 30.445 -0.610 RESID 126 (V): H 8.968 8.968 8.118 0.850 RESID 127 (G): N 106.453 106.453 108.815 -2.362 RESID 127 (G): C 174.703 174.703 175.559 -0.856 RESID 127 (G): CA 46.759 46.759 47.263 -0.504 RESID 127 (G): H 7.649 7.649 8.431 -0.782 RESID 128 (E): N 121.659 121.659 121.856 -0.197 RESID 128 (E): C 179.564 179.564 178.639 0.925 RESID 128 (E): CA 57.803 57.803 59.119 -1.316 RESID 128 (E): CB 28.427 28.427 29.515 -1.088 RESID 128 (E): H 7.491 7.491 7.533 -0.042 RESID 129 (I): N 121.519 121.519 119.692 1.827 RESID 129 (I): C 176.160 176.160 177.568 -1.408 RESID 129 (I): CA 64.796 64.796 63.627 1.169 RESID 129 (I): CB 37.048 37.048 36.395 0.653 RESID 129 (I): H 7.994 7.994 7.986 0.008 RESID 130 (Y): N 117.160 117.160 120.135 -2.975 RESID 130 (Y): C 178.253 178.253 177.340 0.913 RESID 130 (Y): CA 55.169 55.169 60.295 -5.126 RESID 130 (Y): CB 35.832 35.832 37.772 -1.940 RESID 130 (Y): H 7.161 7.161 7.713 -0.552 RESID 131 (K): N 116.788 116.788 119.317 -2.529 RESID 131 (K): C 177.725 177.725 178.872 -1.147 RESID 131 (K): CA 59.987 59.987 59.823 0.164 RESID 131 (K): CB 31.065 31.065 32.181 -1.116 RESID 131 (K): H 7.892 7.892 7.810 0.082 RESID 132 (R): N 118.026 118.026 118.724 -0.698 RESID 132 (R): C 179.174 179.174 178.987 0.187 RESID 132 (R): CA 59.443 59.443 59.141 0.302 RESID 132 (R): CB 28.352 28.352 29.533 -1.181 RESID 132 (R): H 7.443 7.443 7.845 -0.402 RESID 133 (W): N 122.221 122.221 119.631 2.590 RESID 133 (W): C 178.412 178.412 178.928 -0.516 RESID 133 (W): CA 57.964 57.964 58.948 -0.984 RESID 133 (W): CB 28.473 28.473 28.285 0.188 RESID 133 (W): H 7.838 7.838 7.587 0.251 RESID 134 (I): N 119.651 119.651 120.012 -0.361 RESID 134 (I): C 178.206 178.206 178.262 -0.056 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.459 -0.560 RESID 134 (I): H 8.356 8.356 7.912 0.445 RESID 135 (I): N 121.563 121.563 120.013 1.550 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.367 0.379 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.120 0.601 RESID 136 (L): N 122.910 122.910 120.912 1.998 RESID 136 (L): C 180.667 180.667 178.851 1.816 RESID 136 (L): CA 58.362 58.362 58.042 0.320 RESID 136 (L): CB 40.278 40.278 41.380 -1.102 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.980 1.320 RESID 137 (G): C 175.559 175.559 176.096 -0.537 RESID 137 (G): CA 47.114 47.114 47.264 -0.150 RESID 137 (G): H 8.104 8.104 8.064 0.040 RESID 138 (L): N 123.101 123.101 122.770 0.331 RESID 138 (L): C 178.850 178.850 178.758 0.092 RESID 138 (L): CA 57.568 57.568 57.616 -0.048 RESID 138 (L): CB 40.986 40.986 41.426 -0.440 RESID 138 (L): H 9.333 9.333 8.265 1.068 RESID 139 (N): N 117.852 117.852 117.549 0.303 RESID 139 (N): C 177.742 177.742 177.448 0.294 RESID 139 (N): CA 56.533 56.533 56.582 -0.049 RESID 139 (N): CB 38.540 38.540 38.469 0.071 RESID 139 (N): H 8.600 8.600 8.358 0.242 RESID 140 (K): N 119.693 119.693 120.377 -0.684 RESID 140 (K): C 178.941 178.941 179.084 -0.143 RESID 140 (K): CA 59.532 59.532 59.401 0.131 RESID 140 (K): CB 31.590 31.590 32.389 -0.799 RESID 140 (K): H 7.498 7.498 7.566 -0.068 RESID 141 (I): N 120.496 120.496 120.178 0.318 RESID 141 (I): C 178.242 178.242 177.933 0.309 RESID 141 (I): CA 64.715 64.715 65.433 -0.718 RESID 141 (I): CB 37.361 37.361 38.076 -0.715 RESID 141 (I): H 7.830 7.830 7.987 -0.157 RESID 142 (V): N 118.907 118.907 118.973 -0.066 RESID 142 (V): C 178.837 178.837 177.884 0.953 RESID 142 (V): CA 65.073 65.073 66.093 -1.020 RESID 142 (V): CB 30.815 30.815 31.206 -0.391 RESID 142 (V): H 8.405 8.405 8.311 0.094 RESID 143 (R): N 118.053 118.053 119.220 -1.167 RESID 143 (R): C 177.905 177.905 178.798 -0.893 RESID 143 (R): CA 57.985 57.985 59.064 -1.079 RESID 143 (R): CB 29.022 29.022 30.020 -0.998 RESID 143 (R): H 7.497 7.497 8.108 -0.611 RESID 144 (M): N 117.938 117.938 118.901 -0.963 RESID 144 (M): C 177.038 177.038 177.247 -0.209 RESID 144 (M): CA 57.002 57.002 56.973 0.029 RESID 144 (M): CB 31.937 31.937 32.927 -0.990 RESID 144 (M): H 7.794 7.794 7.755 0.039 RESID 145 (Y): N 117.996 117.996 116.149 1.847 RESID 145 (Y): C 175.823 175.823 175.716 0.107 RESID 145 (Y): CA 58.392 58.392 58.675 -0.283 RESID 145 (Y): CB 38.055 38.055 38.748 -0.693 RESID 145 (Y): H 7.957 7.957 7.941 0.016 RESID 146 (S): N 117.703 117.703 114.803 2.900 RESID 146 (S): CA 55.843 55.843 54.699 1.144 RESID 146 (S): CB 62.819 62.819 64.826 -2.007 RESID 146 (S): H 7.816 7.816 7.671 0.145 RESID 147 (P): C 177.307 177.307 176.792 0.515 RESID 147 (P): CA 62.982 62.982 62.400 0.582 RESID 147 (P): CB 31.105 31.105 32.438 -1.333 RESID 148 (T): N 114.189 114.189 111.726 2.463 RESID 148 (T): C 174.384 174.384 174.288 0.096 RESID 148 (T): CA 61.754 61.754 61.972 -0.218 RESID 148 (T): CB 69.126 69.126 69.764 -0.638 RESID 148 (T): H 8.243 8.243 8.047 0.196 RESID 149 (S): N 118.039 118.039 118.448 -0.409 RESID 149 (S): C 176.049 176.049 174.829 1.220 RESID 149 (S): CA 57.084 57.084 58.087 -1.003 RESID 149 (S): CB 63.773 63.773 63.556 0.217 RESID 149 (S): H 8.209 8.209 8.401 -0.192 RESID 150 (I): N 123.218 123.218 121.185 2.033 RESID 150 (I): C 175.838 175.838 177.028 -1.190 RESID 150 (I): CA 61.409 61.409 61.417 -0.008 RESID 150 (I): CB 37.304 37.304 37.250 0.054 RESID 150 (I): H 8.462 8.462 8.098 0.364 RESID 151 (L): N 120.025 120.025 122.936 -2.911 RESID 151 (L): C 177.716 177.716 177.188 0.528 RESID 151 (L): CA 56.064 56.064 57.123 -1.059 RESID 151 (L): CB 40.557 40.557 42.227 -1.670 RESID 151 (L): H 7.571 7.571 7.934 -0.363 RESID 152 (D): N 116.908 116.908 114.639 2.269 RESID 152 (D): C 175.895 175.895 176.109 -0.214 RESID 152 (D): CA 53.746 53.746 53.105 0.641 RESID 152 (D): CB 41.286 41.286 40.967 0.320 RESID 152 (D): H 7.630 7.630 8.191 -0.561 RESID 153 (I): N 122.319 122.319 123.499 -1.180 RESID 153 (I): C 173.853 173.853 175.222 -1.369 RESID 153 (I): CA 59.638 59.638 60.818 -1.180 RESID 153 (I): CB 34.747 34.747 35.486 -0.739 RESID 153 (I): H 7.403 7.403 7.565 -0.162 RESID 154 (R): N 124.387 124.387 126.245 -1.858 RESID 154 (R): C 175.827 175.827 175.191 0.636 RESID 154 (R): CA 53.765 53.765 54.071 -0.306 RESID 154 (R): CB 31.680 31.680 32.586 -0.906 RESID 154 (R): H 8.139 8.139 7.908 0.231 RESID 155 (Q): N 127.249 127.249 125.477 1.772 RESID 155 (Q): C 177.138 177.138 176.417 0.721 RESID 155 (Q): CA 55.402 55.402 56.046 -0.644 RESID 155 (Q): CB 26.369 26.369 29.189 -2.820 RESID 155 (Q): H 7.672 7.672 7.583 0.089 RESID 156 (G): N 116.938 116.938 113.562 3.376 RESID 156 (G): C 173.487 173.487 174.855 -1.368 RESID 156 (G): CA 44.636 44.636 43.372 1.264 RESID 156 (G): H 9.758 9.758 8.944 0.814 RESID 157 (P): C 177.032 177.032 176.918 0.114 RESID 157 (P): CA 65.230 65.230 64.641 0.589 RESID 157 (P): CB 29.734 29.734 31.949 -2.215 RESID 158 (K): N 115.461 115.461 115.381 0.080 RESID 158 (K): C 175.647 175.647 175.733 -0.086 RESID 158 (K): CA 53.583 53.583 55.178 -1.595 RESID 158 (K): CB 31.253 31.253 32.335 -1.082 RESID 158 (K): H 8.450 8.450 8.120 0.330 RESID 159 (E): N 126.095 126.095 122.322 3.773 RESID 159 (E): C 174.613 174.613 174.931 -0.318 RESID 159 (E): CA 53.043 53.043 53.497 -0.454 RESID 159 (E): CB 30.960 30.960 30.338 0.622 RESID 159 (E): H 6.953 6.953 7.603 -0.650 RESID 160 (P): C 177.565 177.565 176.959 0.606 RESID 160 (P): CA 62.981 62.981 63.222 -0.241 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 125.201 3.086 RESID 161 (F): C 176.802 176.802 176.880 -0.078 RESID 161 (F): CA 62.535 62.535 62.284 0.251 RESID 161 (F): CB 38.448 38.448 39.723 -1.275 RESID 161 (F): H 9.394 9.394 9.180 0.214 RESID 162 (R): N 116.012 116.012 117.484 -1.472 RESID 162 (R): C 177.306 177.306 177.417 -0.111 RESID 162 (R): CA 59.309 59.309 58.667 0.642 RESID 162 (R): CB 28.973 28.973 28.764 0.209 RESID 162 (R): H 8.971 8.971 8.398 0.573 RESID 163 (D): N 119.311 119.311 120.749 -1.438 RESID 163 (D): C 178.200 178.200 177.567 0.633 RESID 163 (D): CA 56.674 56.674 56.807 -0.133 RESID 163 (D): CB 39.404 39.404 40.720 -1.316 RESID 163 (D): H 6.904 6.904 7.754 -0.850 RESID 164 (Y): N 124.751 124.751 121.831 2.920 RESID 164 (Y): C 175.827 175.827 177.645 -1.818 RESID 164 (Y): CA 59.022 59.022 60.931 -1.909 RESID 164 (Y): CB 37.334 37.334 38.239 -0.905 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.945 1.506 RESID 165 (V): C 177.809 177.809 177.891 -0.082 RESID 165 (V): CA 65.890 65.890 66.873 -0.983 RESID 165 (V): CB 30.516 30.516 31.088 -0.572 RESID 165 (V): H 8.199 8.199 8.039 0.160 RESID 166 (D): N 117.911 117.911 119.633 -1.722 RESID 166 (D): C 178.810 178.810 178.998 -0.188 RESID 166 (D): CA 57.211 57.211 57.499 -0.288 RESID 166 (D): CB 40.419 40.419 40.153 0.266 RESID 166 (D): H 7.436 7.436 7.812 -0.376 RESID 167 (R): N 119.417 119.417 119.694 -0.277 RESID 167 (R): C 178.956 178.956 178.684 0.272 RESID 167 (R): CA 59.500 59.500 59.584 -0.083 RESID 167 (R): CB 29.748 29.748 30.252 -0.504 RESID 167 (R): H 7.846 7.846 7.958 -0.112 RESID 168 (F): N 124.802 124.802 121.509 3.293 RESID 168 (F): C 177.173 177.173 177.104 0.069 RESID 168 (F): CA 61.738 61.738 61.812 -0.074 RESID 168 (F): CB 38.397 38.397 38.790 -0.393 RESID 168 (F): H 8.937 8.937 8.568 0.369 RESID 169 (Y): N 116.773 116.773 119.425 -2.652 RESID 169 (Y): C 178.933 178.933 177.418 1.515 RESID 169 (Y): CA 62.795 62.795 62.190 0.605 RESID 169 (Y): CB 36.463 36.463 38.452 -1.989 RESID 169 (Y): H 8.588 8.588 8.761 -0.173 RESID 170 (K): N 121.137 121.137 119.328 1.809 RESID 170 (K): C 179.460 179.460 179.184 0.276 RESID 170 (K): CA 59.469 59.469 59.295 0.174 RESID 170 (K): CB 31.416 31.416 31.906 -0.490 RESID 170 (K): H 8.188 8.188 8.354 -0.166 RESID 171 (T): N 117.164 117.164 116.784 0.380 RESID 171 (T): C 175.757 175.757 176.199 -0.442 RESID 171 (T): CA 65.985 65.985 65.706 0.280 RESID 171 (T): CB 67.866 67.866 68.527 -0.661 RESID 171 (T): H 7.593 7.593 7.885 -0.292 RESID 172 (L): N 122.652 122.652 121.843 0.809 RESID 172 (L): C 178.272 178.272 179.040 -0.768 RESID 172 (L): CA 57.093 57.093 57.588 -0.495 RESID 172 (L): CB 41.061 41.061 41.540 -0.479 RESID 172 (L): H 7.822 7.822 8.064 -0.242 RESID 173 (R): N 116.836 116.836 117.950 -1.114 RESID 173 (R): C 177.861 177.861 178.259 -0.398 RESID 173 (R): CA 57.454 57.454 58.207 -0.753 RESID 173 (R): CB 28.836 28.836 29.443 -0.607 RESID 173 (R): H 7.868 7.868 7.981 -0.113 RESID 174 (A): N 122.072 122.072 119.354 2.718 RESID 174 (A): C 178.754 178.754 177.469 1.285 RESID 174 (A): CA 53.140 53.140 52.199 0.941 RESID 174 (A): CB 17.696 17.696 19.048 -1.352 RESID 174 (A): H 7.502 7.502 7.260 0.242 RESID 175 (E): N 118.608 118.608 119.116 -0.508 RESID 175 (E): CA 56.862 56.862 55.144 1.718 RESID 175 (E): CB 29.061 29.061 30.178 -1.117 RESID 175 (E): H 7.891 7.891 7.451 0.440 RESID 176 (Q): C 176.010 176.010 174.742 1.268 RESID 176 (Q): CA 55.871 55.871 55.519 0.352 RESID 176 (Q): CB 27.612 27.612 28.179 -0.567 RESID 177 (A): N 123.211 123.211 126.596 -3.385 RESID 177 (A): C 177.935 177.935 176.037 1.898 RESID 177 (A): CA 52.492 52.492 50.681 1.811 RESID 177 (A): CB 18.267 18.267 21.181 -2.914 RESID 177 (A): H 7.910 7.910 8.237 -0.327 RESID 178 (S): N 114.405 114.405 115.407 -1.002 RESID 178 (S): C 174.829 174.829 175.714 -0.885 RESID 178 (S): CA 57.818 57.818 58.643 -0.825 RESID 178 (S): CB 63.324 63.324 64.775 -1.451 RESID 178 (S): H 8.050 8.050 8.363 -0.313 RESID 179 (Q): N 121.601 121.601 121.522 0.079 RESID 179 (Q): CA 56.477 56.477 59.321 -2.844 RESID 179 (Q): CB 28.612 28.612 28.718 -0.106 RESID 179 (Q): H 8.387 8.387 9.083 -0.696 RESID 182 (K): C 177.038 177.038 178.850 -1.812 RESID 183 (N): N 119.440 119.440 119.044 0.396 RESID 183 (N): C 175.535 175.535 177.383 -1.848 RESID 183 (N): CA 53.510 53.510 56.777 -3.267 RESID 183 (N): CB 38.063 38.063 38.468 -0.405 RESID 183 (N): H 8.361 8.361 8.378 -0.017 RESID 184 (A): N 123.874 123.874 122.501 1.373 RESID 184 (A): C 178.395 178.395 179.109 -0.714 RESID 184 (A): CA 53.252 53.252 54.971 -1.719 RESID 184 (A): CB 18.013 18.013 18.322 -0.309 RESID 184 (A): H 8.113 8.113 7.664 0.449 RESID 185 (A): N 122.374 122.374 121.021 1.353 RESID 185 (A): C 179.011 179.011 179.602 -0.591 RESID 185 (A): CA 52.991 52.991 55.507 -2.516 RESID 185 (A): CB 17.509 17.509 18.430 -0.921 RESID 185 (A): H 8.228 8.228 7.930 0.298 RESID 186 (T): N 114.868 114.868 110.180 4.688 RESID 186 (T): C 175.524 175.524 176.898 -1.374 RESID 186 (T): CA 64.805 64.805 65.713 -0.908 RESID 186 (T): CB 68.599 68.599 69.177 -0.577 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 120.183 0.246 RESID 187 (E): C 177.966 177.966 177.586 0.380 RESID 187 (E): CA 59.121 59.121 58.471 0.650 RESID 187 (E): CB 28.388 28.388 30.332 -1.944 RESID 187 (E): H 8.501 8.501 8.149 0.352 RESID 188 (T): N 113.138 113.138 113.635 -0.497 RESID 188 (T): C 176.432 176.432 175.898 0.534 RESID 188 (T): CA 64.518 64.518 64.543 -0.025 RESID 188 (T): CB 68.412 68.412 70.353 -1.941 RESID 188 (T): H 7.655 7.655 8.263 -0.608 RESID 189 (L): N 123.675 123.675 123.657 0.018 RESID 189 (L): C 177.464 177.464 178.266 -0.802 RESID 189 (L): CA 57.020 57.020 58.123 -1.103 RESID 189 (L): CB 41.061 41.061 41.019 0.042 RESID 189 (L): H 7.774 7.774 7.930 -0.156 RESID 190 (L): N 119.986 119.986 120.505 -0.519 RESID 190 (L): C 180.380 180.380 177.867 2.513 RESID 190 (L): CA 57.020 57.020 57.805 -0.785 RESID 190 (L): CB 40.622 40.622 41.192 -0.570 RESID 190 (L): H 7.555 7.555 7.746 -0.191 RESID 191 (V): N 117.204 117.204 112.336 4.868 RESID 191 (V): C 177.419 177.419 178.596 -1.177 RESID 191 (V): CA 65.633 65.633 64.256 1.377 RESID 191 (V): CB 30.956 30.956 31.196 -0.240 RESID 191 (V): H 7.362 7.362 7.307 0.055 RESID 192 (Q): N 117.410 117.410 121.338 -3.928 RESID 192 (Q): C 177.688 177.688 177.762 -0.074 RESID 192 (Q): CA 58.390 58.390 58.538 -0.148 RESID 192 (Q): CB 27.993 27.993 28.599 -0.606 RESID 192 (Q): H 7.833 7.833 8.626 -0.793 RESID 193 (N): N 115.828 115.828 115.168 0.660 RESID 193 (N): C 174.885 174.885 173.974 0.911 RESID 193 (N): CA 52.412 52.412 52.953 -0.541 RESID 193 (N): CB 37.762 37.762 39.447 -1.685 RESID 193 (N): H 7.754 7.754 8.377 -0.623 RESID 194 (A): N 124.973 124.973 122.544 2.429 RESID 194 (A): C 175.707 175.707 176.801 -1.094 RESID 194 (A): CA 51.299 51.299 51.959 -0.660 RESID 194 (A): CB 17.899 17.899 19.639 -1.740 RESID 194 (A): H 7.223 7.223 7.476 -0.253 RESID 195 (N): N 119.681 119.681 119.717 -0.036 RESID 195 (N): C 172.979 172.979 175.367 -2.388 RESID 195 (N): CA 50.977 50.977 52.208 -1.231 RESID 195 (N): CB 34.826 34.826 37.634 -2.808 RESID 195 (N): H 8.998 8.998 8.243 0.755 RESID 196 (P): C 178.957 178.957 178.223 0.734 RESID 196 (P): CA 66.313 66.313 66.034 0.279 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 117.432 -1.460 RESID 197 (D): C 179.114 179.114 178.099 1.015 RESID 197 (D): CA 56.882 56.882 56.355 0.527 RESID 197 (D): CB 40.323 40.323 40.607 -0.284 RESID 197 (D): H 7.626 7.626 9.139 -1.513 RESID 198 (C): N 116.920 116.920 119.326 -2.406 RESID 198 (C): C 176.548 176.548 176.134 0.414 RESID 198 (C): CA 63.112 63.112 61.817 1.295 RESID 198 (C): CB 27.065 27.065 28.266 -1.201 RESID 198 (C): H 8.484 8.484 7.974 0.510 RESID 199 (K): N 122.047 122.047 121.012 1.035 RESID 199 (K): C 178.115 178.115 178.463 -0.348 RESID 199 (K): CA 60.964 60.964 60.013 0.951 RESID 199 (K): CB 31.374 31.374 32.355 -0.981 RESID 199 (K): H 9.403 9.403 8.559 0.844 RESID 200 (T): N 113.368 113.368 112.656 0.712 RESID 200 (T): C 176.421 176.421 176.567 -0.146 RESID 200 (T): CA 66.219 66.219 65.763 0.456 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.705 -0.192 RESID 201 (I): N 122.754 122.754 121.763 0.991 RESID 201 (I): C 178.422 178.422 178.309 0.113 RESID 201 (I): CA 63.967 63.967 63.973 -0.006 RESID 201 (I): CB 37.242 37.242 37.832 -0.590 RESID 201 (I): H 6.717 6.717 7.062 -0.345 RESID 202 (L): N 119.172 119.172 120.384 -1.212 RESID 202 (L): C 180.658 180.658 178.952 1.706 RESID 202 (L): CA 57.088 57.088 57.713 -0.625 RESID 202 (L): CB 40.987 40.987 41.443 -0.456 RESID 202 (L): H 8.393 8.393 8.478 -0.085 RESID 203 (K): N 119.364 119.364 118.594 0.770 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.962 0.335 RESID 203 (K): CB 30.704 30.704 32.547 -1.843 RESID 203 (K): H 8.407 8.407 8.475 -0.068 RESID 204 (A): N 120.509 120.509 121.096 -0.587 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.320 -1.827 RESID 204 (A): H 7.076 7.076 7.429 -0.353 RESID 205 (L): N 118.566 118.566 120.443 -1.877 RESID 205 (L): C 178.468 178.468 177.438 1.030 RESID 205 (L): CA 55.890 55.890 54.348 1.542 RESID 205 (L): CB 41.396 41.396 42.413 -1.017 RESID 205 (L): H 7.325 7.325 7.246 0.079 RESID 206 (G): N 104.977 104.977 107.460 -2.483 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.332 -0.420 RESID 206 (G): H 7.392 7.392 8.436 -1.044 RESID 207 (P): C 178.103 178.103 177.613 0.490 RESID 207 (P): CA 63.017 63.017 63.914 -0.897 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.871 3.119 RESID 208 (G): C 174.548 174.548 173.993 0.555 RESID 208 (G): CA 44.911 44.911 44.198 0.713 RESID 208 (G): H 8.660 8.660 8.091 0.569 RESID 209 (A): N 123.671 123.671 123.850 -0.179 RESID 209 (A): C 177.737 177.737 177.340 0.397 RESID 209 (A): CA 52.003 52.003 52.520 -0.517 RESID 209 (A): CB 18.649 18.649 19.226 -0.577 RESID 209 (A): H 7.060 7.060 7.716 -0.656 RESID 210 (T): N 113.573 113.573 114.611 -1.038 RESID 210 (T): C 175.876 175.876 176.045 -0.169 RESID 210 (T): CA 59.969 59.969 61.619 -1.650 RESID 210 (T): CB 70.921 70.921 70.179 0.742 RESID 210 (T): H 8.509 8.509 8.010 0.499 RESID 211 (L): N 122.818 122.818 123.697 -0.879 RESID 211 (L): C 179.156 179.156 179.025 0.131 RESID 211 (L): CA 57.717 57.717 58.742 -1.025 RESID 211 (L): CB 40.094 40.094 41.380 -1.286 RESID 211 (L): H 8.808 8.808 8.745 0.063 RESID 212 (E): N 117.954 117.954 119.359 -1.405 RESID 212 (E): C 179.562 179.562 178.887 0.675 RESID 212 (E): CA 59.912 59.912 59.871 0.041 RESID 212 (E): CB 28.175 28.175 29.297 -1.123 RESID 212 (E): H 8.486 8.486 8.766 -0.280 RESID 213 (E): N 120.923 120.923 119.486 1.437 RESID 213 (E): C 180.145 180.145 179.069 1.076 RESID 213 (E): CA 59.008 59.008 59.363 -0.355 RESID 213 (E): CB 28.702 28.702 29.321 -0.619 RESID 213 (E): H 7.686 7.686 7.565 0.121 RESID 214 (M): N 120.367 120.367 119.543 0.824 RESID 214 (M): C 177.479 177.479 178.363 -0.884 RESID 214 (M): CA 59.799 59.799 59.930 -0.131 RESID 214 (M): CB 32.189 32.189 32.614 -0.425 RESID 214 (M): H 8.438 8.438 8.412 0.026 RESID 215 (M): N 117.265 117.265 119.571 -2.306 RESID 215 (M): C 179.727 179.727 178.235 1.492 RESID 215 (M): CA 58.940 58.940 58.407 0.533 RESID 215 (M): CB 31.807 31.807 32.083 -0.276 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 115.076 1.989 RESID 216 (T): C 176.723 176.723 176.929 -0.206 RESID 216 (T): CA 66.075 66.075 66.322 -0.247 RESID 216 (T): CB 68.120 68.120 68.750 -0.630 RESID 216 (T): H 8.238 8.238 7.987 0.252 RESID 217 (A): N 123.284 123.284 124.323 -1.039 RESID 217 (A): C 179.598 179.598 178.273 1.325 RESID 217 (A): CA 54.428 54.428 54.403 0.025 RESID 217 (A): CB 18.026 18.026 18.614 -0.588 RESID 217 (A): H 7.900 7.900 8.081 -0.181 RESID 218 (C): N 111.318 111.318 116.122 -4.804 RESID 218 (C): C 175.569 175.569 174.082 1.487 RESID 218 (C): CA 59.945 59.945 58.067 1.878 RESID 218 (C): CB 27.627 27.627 28.454 -0.827 RESID 218 (C): H 7.318 7.318 7.637 -0.319 RESID 219 (Q): N 122.549 122.549 121.468 1.081 RESID 219 (Q): C 176.515 176.515 176.287 0.228 RESID 219 (Q): CA 57.863 57.863 56.941 0.922 RESID 219 (Q): CB 27.685 27.685 28.153 -0.468 RESID 219 (Q): H 7.437 7.437 7.368 0.069 RESID 220 (G): N 110.115 110.115 113.080 -2.965 RESID 220 (G): C 174.546 174.546 173.901 0.645 RESID 220 (G): CA 44.931 44.931 45.490 -0.559 RESID 220 (G): H 8.555 8.555 8.726 -0.171 N HA C CA CB H RESID 3 (V): -0.078 ----- -0.290 -1.755 -2.044 -0.169 RESID 4 (Q): 0.454 ----- 1.223 -0.014 -0.908 -0.214 RESID 5 (N): 1.793 ----- -0.262 -2.876 -1.487 0.034 RESID 6 (L): -4.863 ----- 1.540 -0.154 -1.607 -0.591 RESID 7 (Q): -1.306 ----- -0.070 0.418 -0.134 -0.638 RESID 8 (G): 1.313 ----- 0.264 -0.167 ----- 0.398 RESID 9 (Q): 1.346 ----- -0.420 -1.214 -0.502 -0.163 RESID 10 (M): -1.958 ----- -0.397 -0.546 -0.718 -0.221 RESID 11 (V): 4.121 ----- 0.271 0.816 -0.459 0.112 RESID 12 (H): 0.248 ----- ----- 1.089 0.596 -0.129 RESID 13 (Q): -0.893 ----- -0.336 -0.564 0.681 0.143 RESID 14 (A): -1.070 ----- 0.287 -0.460 -1.656 -0.046 RESID 15 (I): -1.089 ----- -1.805 -0.195 -0.560 -0.308 RESID 16 (S): 0.684 ----- 0.010 -1.816 -0.340 -0.079 RESID 17 (P): ----- ----- 0.378 -0.713 -0.856 ----- RESID 18 (R): -0.713 ----- 1.121 -0.724 -1.093 -0.658 RESID 19 (T): 2.206 ----- -0.883 -0.953 -0.662 0.264 RESID 20 (L): -1.029 ----- -0.674 -0.573 -1.230 -0.638 RESID 21 (N): -1.158 ----- 0.078 -0.799 -1.155 0.221 RESID 22 (A): -0.981 ----- ----- -0.753 -0.619 -0.278 RESID 23 (W): ----- ----- -2.183 -2.019 -0.545 ----- RESID 24 (V): 0.125 ----- 0.457 0.041 -0.519 0.114 RESID 25 (K): -3.465 ----- 0.083 -1.045 -1.543 0.191 RESID 26 (V): ----- ----- -0.525 -1.028 ----- ----- RESID 27 (V): 1.690 ----- 1.329 -0.769 -0.842 -0.113 RESID 28 (E): 0.718 ----- -0.764 -0.504 -0.543 0.584 RESID 29 (E): -1.897 ----- -0.207 -0.065 -0.478 -0.022 RESID 30 (K): -3.604 ----- 0.871 1.027 1.283 0.065 RESID 31 (A): 0.251 ----- -2.752 -1.825 -1.933 0.486 RESID 32 (F): -3.433 ----- 0.105 1.555 -1.485 -0.947 RESID 33 (S): -2.763 ----- -1.445 0.648 -1.582 -0.455 RESID 34 (P): ----- ----- 0.593 0.487 -0.904 ----- RESID 35 (E): -1.880 ----- -0.888 -0.161 0.037 0.798 RESID 36 (V): -2.450 ----- -0.381 -1.424 -1.360 0.386 RESID 37 (I): -0.844 ----- 0.504 0.006 -1.520 -0.138 RESID 38 (P): ----- ----- 1.156 -0.976 -1.949 ----- RESID 39 (M): -0.177 ----- -0.990 0.248 -0.560 -0.506 RESID 40 (F): -0.017 ----- 1.429 -0.214 -1.374 -0.250 RESID 41 (S): -0.826 ----- 0.000 0.514 ----- 0.134 RESID 42 (A): -1.250 ----- -0.078 -0.115 -1.512 0.245 RESID 44 (S): -2.947 ----- 0.958 -1.075 0.126 -0.467 RESID 45 (E): 3.739 ----- 0.727 0.249 -0.878 -0.203 RESID 46 (G): 4.939 ----- 0.375 0.251 ----- 0.597 RESID 47 (A): -4.378 ----- 1.382 0.609 -0.242 -0.043 RESID 48 (T): -6.765 ----- 0.069 -0.943 0.312 0.534 RESID 49 (P): ----- ----- -1.519 0.476 -1.909 ----- RESID 50 (Q): -0.830 ----- 1.097 0.543 -0.181 0.416 RESID 51 (D): 0.414 ----- -0.815 -0.057 0.037 0.249 RESID 52 (L): 0.637 ----- -0.132 -0.501 -2.339 -0.300 RESID 53 (N): 0.940 ----- 0.584 -0.022 -1.838 0.198 RESID 54 (T): 1.961 ----- 0.455 -0.207 -1.288 0.305 RESID 55 (M): 0.975 ----- 0.191 1.980 0.541 -0.075 RESID 56 (L): 0.912 ----- -0.501 0.115 -1.088 0.482 RESID 57 (N): -2.072 ----- -0.637 -1.254 -1.279 -0.268 RESID 58 (T): -2.949 ----- -0.724 -1.607 -0.149 -0.391 RESID 59 (V): 4.395 ----- -0.645 2.041 -0.726 -0.245 RESID 60 (G): 2.252 ----- -0.787 -2.413 ----- 0.691 RESID 61 (G): 0.420 ----- -1.489 -1.048 ----- -0.186 RESID 62 (H): -3.525 ----- ----- -0.369 0.387 0.460 RESID 63 (Q): -5.132 ----- 1.523 0.887 -0.828 0.291 RESID 64 (A): 0.048 ----- 1.362 -0.197 -0.928 0.159 RESID 65 (A): 0.304 ----- -0.062 -0.712 -1.134 -0.324 RESID 66 (M): -2.565 ----- 1.102 -2.090 -2.331 -0.155 RESID 67 (Q): 2.141 ----- -0.099 -0.407 -1.312 -0.041 RESID 68 (M): -0.826 ----- 1.239 0.642 -0.500 -0.161 RESID 69 (L): 3.342 ----- -0.405 0.514 -0.539 -0.121 RESID 70 (K): -0.617 ----- 0.259 -1.027 -1.484 -0.059 RESID 71 (E): 0.859 ----- 0.232 0.079 -0.720 0.221 RESID 72 (T): 1.052 ----- -0.585 -0.425 -0.512 0.113 RESID 73 (I): 0.266 ----- -0.731 -0.424 -0.824 -0.328 RESID 74 (N): -1.196 ----- 1.024 -1.148 -1.154 -0.417 RESID 75 (E): 1.442 ----- 0.933 -0.181 -0.811 0.049 RESID 76 (E): 1.660 ----- 0.912 -0.688 -2.346 -0.016 RESID 77 (A): 3.040 ----- -0.691 -0.429 -1.341 0.318 RESID 78 (A): -0.911 ----- 1.393 -0.715 -1.472 -0.292 RESID 79 (E): 2.437 ----- -0.098 -0.884 -1.525 0.073 RESID 80 (W): -0.509 ----- 1.176 0.874 -0.898 -0.339 RESID 81 (D): 0.300 ----- 0.781 -0.098 -1.885 -0.055 RESID 82 (R): 2.085 ----- 0.035 0.041 -0.688 0.390 RESID 83 (L): -1.375 ----- -0.829 -1.804 -0.845 -0.313 RESID 84 (H): 3.248 ----- ----- 0.228 -1.911 -0.363 RESID 85 (P): ----- ----- 0.112 0.064 -1.485 ----- RESID 86 (V): 1.515 ----- 0.377 -1.070 -0.624 0.031 RESID 87 (H): 3.333 ----- ----- 0.716 -1.331 0.680 RESID 88 (A): -0.303 ----- -0.835 -0.486 -0.394 -0.300 RESID 89 (G): 0.467 ----- -1.573 0.199 ----- -0.583 RESID 90 (P): ----- ----- 0.500 -0.422 -1.548 ----- RESID 91 (I): 5.320 ----- 0.296 -0.643 -0.843 0.171 RESID 92 (A): 0.818 ----- -2.285 -0.563 -1.184 -0.223 RESID 93 (P): ----- ----- 0.980 -0.883 -1.251 ----- RESID 94 (G): 8.566 ----- 0.348 -0.043 ----- 0.472 RESID 95 (Q): 1.205 ----- -0.090 -0.145 -2.399 -0.135 RESID 96 (M): 1.815 ----- 0.179 0.851 -0.760 0.107 RESID 97 (R): -0.968 ----- -1.719 -1.619 -2.050 0.072 RESID 98 (E): -3.345 ----- -0.292 -1.017 -0.718 -0.276 RESID 99 (P): ----- ----- 0.648 0.188 ----- ----- RESID 100 (R): 1.370 ----- -0.006 -1.321 -1.806 1.197 RESID 101 (G): 8.480 ----- 0.056 0.612 ----- 2.411 RESID 102 (S): -0.257 ----- 1.079 -0.157 -1.052 0.819 RESID 103 (D): -0.430 ----- 1.882 -0.485 0.246 -0.055 RESID 104 (I): 7.098 ----- -3.788 1.302 -1.697 -0.070 RESID 105 (A): -5.690 ----- -0.318 -1.526 -1.543 -0.637 RESID 106 (G): -4.323 ----- -1.767 -0.814 ----- -0.358 RESID 107 (T): -1.524 ----- 1.353 -1.501 -0.799 0.203 RESID 108 (T): -6.442 ----- -0.889 -0.978 -0.800 -0.518 RESID 109 (S): -4.722 ----- 0.408 -3.320 -0.897 -0.696 RESID 110 (T): -0.889 ----- 0.099 -0.997 0.426 0.227 RESID 111 (L): -0.478 ----- -0.138 -1.097 -1.185 0.059 RESID 112 (Q): -1.033 ----- 1.078 0.091 -0.790 -0.740 RESID 113 (E): 1.033 ----- -1.296 -0.752 -0.877 -0.056 RESID 114 (Q): -1.201 ----- -0.408 0.107 -1.991 -0.228 RESID 115 (I): -1.669 ----- 1.189 0.371 -0.492 -0.052 RESID 116 (G): 3.209 ----- 0.436 -0.067 ----- -0.012 RESID 117 (W): 0.838 ----- 0.728 2.894 -2.651 0.378 RESID 118 (M): -1.704 ----- 0.091 1.454 1.543 0.075 RESID 119 (T): -3.650 ----- -0.930 -0.882 0.359 0.017 RESID 120 (H): 0.435 ----- ----- 0.366 -3.237 -0.708 RESID 121 (N): -0.479 ----- -0.845 -1.896 0.993 -0.178 RESID 123 (P): ----- ----- 1.431 0.531 -0.480 ----- RESID 124 (I): 0.936 ----- 1.465 1.536 -0.680 -0.465 RESID 125 (P): ----- ----- -0.782 0.300 -1.962 ----- RESID 126 (V): -2.373 ----- -0.611 -0.345 -0.610 0.850 RESID 127 (G): -2.362 ----- -0.856 -0.504 ----- -0.782 RESID 128 (E): -0.197 ----- 0.925 -1.316 -1.088 -0.042 RESID 129 (I): 1.827 ----- -1.408 1.169 0.653 0.008 RESID 130 (Y): -2.975 ----- 0.913 -5.126 -1.940 -0.552 RESID 131 (K): -2.529 ----- -1.147 0.164 -1.116 0.082 RESID 132 (R): -0.698 ----- 0.187 0.302 -1.181 -0.402 RESID 133 (W): 2.590 ----- -0.516 -0.984 0.188 0.251 RESID 134 (I): -0.361 ----- -0.056 -0.822 -0.560 0.445 RESID 135 (I): 1.550 ----- 0.370 0.379 -1.098 0.601 RESID 136 (L): 1.998 ----- 1.816 0.320 -1.102 -0.026 RESID 137 (G): 1.320 ----- -0.537 -0.150 ----- 0.040 RESID 138 (L): 0.331 ----- 0.092 -0.048 -0.440 1.068 RESID 139 (N): 0.303 ----- 0.294 -0.049 0.071 0.242 RESID 140 (K): -0.684 ----- -0.143 0.131 -0.799 -0.068 RESID 141 (I): 0.318 ----- 0.309 -0.718 -0.715 -0.157 RESID 142 (V): -0.066 ----- 0.953 -1.020 -0.391 0.094 RESID 143 (R): -1.167 ----- -0.893 -1.079 -0.998 -0.611 RESID 144 (M): -0.963 ----- -0.209 0.029 -0.990 0.039 RESID 145 (Y): 1.847 ----- 0.107 -0.283 -0.693 0.016 RESID 146 (S): 2.900 ----- ----- 1.144 -2.007 0.145 RESID 147 (P): ----- ----- 0.515 0.582 -1.333 ----- RESID 148 (T): 2.463 ----- 0.096 -0.218 -0.638 0.196 RESID 149 (S): -0.409 ----- 1.220 -1.003 0.217 -0.192 RESID 150 (I): 2.033 ----- -1.190 -0.008 0.054 0.364 RESID 151 (L): -2.911 ----- 0.528 -1.059 -1.670 -0.363 RESID 152 (D): 2.269 ----- -0.214 0.641 0.320 -0.561 RESID 153 (I): -1.180 ----- -1.369 -1.180 -0.739 -0.162 RESID 154 (R): -1.858 ----- 0.636 -0.306 -0.906 0.231 RESID 155 (Q): 1.772 ----- 0.721 -0.644 -2.820 0.089 RESID 156 (G): 3.376 ----- -1.368 1.264 ----- 0.814 RESID 157 (P): ----- ----- 0.114 0.589 -2.215 ----- RESID 158 (K): 0.080 ----- -0.086 -1.595 -1.082 0.330 RESID 159 (E): 3.773 ----- -0.318 -0.454 0.622 -0.650 RESID 160 (P): ----- ----- 0.606 -0.241 -0.573 ----- RESID 161 (F): 3.086 ----- -0.078 0.251 -1.275 0.214 RESID 162 (R): -1.472 ----- -0.111 0.642 0.209 0.573 RESID 163 (D): -1.438 ----- 0.633 -0.133 -1.316 -0.850 RESID 164 (Y): 2.920 ----- -1.818 -1.909 -0.905 -0.078 RESID 165 (V): 1.506 ----- -0.082 -0.983 -0.572 0.160 RESID 166 (D): -1.722 ----- -0.188 -0.288 0.266 -0.376 RESID 167 (R): -0.277 ----- 0.272 -0.083 -0.504 -0.112 RESID 168 (F): 3.293 ----- 0.069 -0.074 -0.393 0.369 RESID 169 (Y): -2.652 ----- 1.515 0.605 -1.989 -0.173 RESID 170 (K): 1.809 ----- 0.276 0.174 -0.490 -0.166 RESID 171 (T): 0.380 ----- -0.442 0.280 -0.661 -0.292 RESID 172 (L): 0.809 ----- -0.768 -0.495 -0.479 -0.242 RESID 173 (R): -1.114 ----- -0.398 -0.753 -0.607 -0.113 RESID 174 (A): 2.718 ----- 1.285 0.941 -1.352 0.242 RESID 175 (E): -0.508 ----- ----- 1.718 -1.117 0.440 RESID 176 (Q): ----- ----- 1.268 0.352 -0.567 ----- RESID 177 (A): -3.385 ----- 1.898 1.811 -2.914 -0.327 RESID 178 (S): -1.002 ----- -0.885 -0.825 -1.451 -0.313 RESID 179 (Q): 0.079 ----- ----- -2.844 -0.106 -0.696 RESID 182 (K): ----- ----- -1.812 ----- ----- ----- RESID 183 (N): 0.396 ----- -1.848 -3.267 -0.405 -0.017 RESID 184 (A): 1.373 ----- -0.714 -1.719 -0.309 0.449 RESID 185 (A): 1.353 ----- -0.591 -2.516 -0.921 0.298 RESID 186 (T): 4.688 ----- -1.374 -0.908 -0.577 0.056 RESID 187 (E): 0.246 ----- 0.380 0.650 -1.944 0.352 RESID 188 (T): -0.497 ----- 0.534 -0.025 -1.941 -0.608 RESID 189 (L): 0.018 ----- -0.802 -1.103 0.042 -0.156 RESID 190 (L): -0.519 ----- 2.513 -0.785 -0.570 -0.191 RESID 191 (V): 4.868 ----- -1.177 1.377 -0.240 0.055 RESID 192 (Q): -3.928 ----- -0.074 -0.148 -0.606 -0.793 RESID 193 (N): 0.660 ----- 0.911 -0.541 -1.685 -0.623 RESID 194 (A): 2.429 ----- -1.094 -0.660 -1.740 -0.253 RESID 195 (N): -0.036 ----- -2.388 -1.231 -2.808 0.755 RESID 196 (P): ----- ----- 0.734 0.279 -0.608 ----- RESID 197 (D): -1.460 ----- 1.015 0.527 -0.284 -1.513 RESID 198 (C): -2.406 ----- 0.414 1.295 -1.201 0.510 RESID 199 (K): 1.035 ----- -0.348 0.951 -0.981 0.844 RESID 200 (T): 0.712 ----- -0.146 0.456 -0.108 -0.192 RESID 201 (I): 0.991 ----- 0.113 -0.006 -0.590 -0.345 RESID 202 (L): -1.212 ----- 1.706 -0.625 -0.456 -0.085 RESID 203 (K): 0.770 ----- 1.246 0.335 -1.843 -0.068 RESID 204 (A): -0.587 ----- 1.217 1.149 -1.827 -0.353 RESID 205 (L): -1.877 ----- 1.030 1.542 -1.017 0.079 RESID 206 (G): -2.483 ----- -3.199 -0.420 ----- -1.044 RESID 207 (P): ----- ----- 0.490 -0.897 -1.157 ----- RESID 208 (G): 3.119 ----- 0.555 0.713 ----- 0.569 RESID 209 (A): -0.179 ----- 0.397 -0.517 -0.577 -0.656 RESID 210 (T): -1.038 ----- -0.169 -1.650 0.742 0.499 RESID 211 (L): -0.879 ----- 0.131 -1.025 -1.286 0.063 RESID 212 (E): -1.405 ----- 0.675 0.041 -1.123 -0.280 RESID 213 (E): 1.437 ----- 1.076 -0.355 -0.619 0.121 RESID 214 (M): 0.824 ----- -0.884 -0.131 -0.425 0.026 RESID 215 (M): -2.306 ----- 1.492 0.533 -0.276 0.274 RESID 216 (T): 1.989 ----- -0.206 -0.247 -0.630 0.252 RESID 217 (A): -1.039 ----- 1.325 0.025 -0.588 -0.181 RESID 218 (C): -4.804 ----- 1.487 1.878 -0.827 -0.319 RESID 219 (Q): 1.081 ----- 0.228 0.922 -0.468 0.069 RESID 220 (G): -2.965 ----- 0.645 -0.559 ----- -0.171 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 196 Average Difference: -0.041 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 206 Average Difference: -0.029 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 214 Average Difference: 0.281 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 196 Average Difference: 0.911 +/- 0.828 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 196 Average Difference: 0.018 +/- 0.447 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.805 4.986 RESID 2 (I): C 175.063 175.063 174.505 0.558 RESID 2 (I): CA 60.065 60.065 59.875 0.190 RESID 2 (I): CB 36.867 36.867 41.147 -4.280 RESID 2 (I): H 8.831 8.831 8.074 0.757 RESID 3 (V): N 123.354 123.354 124.392 -1.038 RESID 3 (V): C 173.617 173.617 173.522 0.095 RESID 3 (V): CA 58.823 58.823 60.090 -1.267 RESID 3 (V): CB 34.329 34.329 37.013 -2.684 RESID 3 (V): H 8.860 8.860 9.010 -0.150 RESID 4 (Q): N 122.481 122.481 123.836 -1.355 RESID 4 (Q): C 176.888 176.888 175.613 1.275 RESID 4 (Q): CA 54.550 54.550 54.678 -0.128 RESID 4 (Q): CB 29.830 29.830 30.572 -0.742 RESID 4 (Q): H 8.296 8.296 8.537 -0.241 RESID 5 (N): N 124.947 124.947 123.144 1.803 RESID 5 (N): C 177.119 177.119 177.388 -0.269 RESID 5 (N): CA 50.735 50.735 53.593 -2.858 RESID 5 (N): CB 38.044 38.044 39.494 -1.450 RESID 5 (N): H 8.826 8.826 8.766 0.060 RESID 6 (L): N 119.183 119.183 123.750 -4.567 RESID 6 (L): C 178.117 178.117 177.395 0.722 RESID 6 (L): CA 56.988 56.988 57.210 -0.222 RESID 6 (L): CB 40.486 40.486 42.169 -1.683 RESID 6 (L): H 8.105 8.105 8.657 -0.552 RESID 7 (Q): N 116.388 116.388 117.927 -1.539 RESID 7 (Q): C 176.227 176.227 176.073 0.154 RESID 7 (Q): CA 55.791 55.791 55.402 0.389 RESID 7 (Q): CB 27.704 27.704 28.904 -1.200 RESID 7 (Q): H 7.501 7.501 8.400 -0.899 RESID 8 (G): N 108.183 108.183 106.046 2.137 RESID 8 (G): C 174.173 174.173 173.851 0.322 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.562 0.464 RESID 9 (Q): N 120.487 120.487 119.118 1.369 RESID 9 (Q): C 175.131 175.131 175.514 -0.383 RESID 9 (Q): CA 53.886 53.886 55.093 -1.207 RESID 9 (Q): CB 28.735 28.735 29.205 -0.470 RESID 9 (Q): H 7.851 7.851 7.996 -0.145 RESID 10 (M): N 121.210 121.210 122.611 -1.401 RESID 10 (M): C 175.932 175.932 176.619 -0.687 RESID 10 (M): CA 53.785 53.785 53.810 -0.025 RESID 10 (M): CB 30.347 30.347 30.938 -0.591 RESID 10 (M): H 8.400 8.400 8.591 -0.191 RESID 11 (V): N 120.416 120.416 120.275 0.141 RESID 11 (V): C 174.205 174.205 174.256 -0.051 RESID 11 (V): CA 59.235 59.235 59.042 0.193 RESID 11 (V): CB 34.596 34.596 35.031 -0.435 RESID 11 (V): H 9.040 9.040 8.909 0.131 RESID 12 (H): N 121.909 121.909 119.491 2.418 RESID 12 (H): CA 56.870 56.870 54.113 2.757 RESID 12 (H): CB 31.668 31.668 30.332 1.336 RESID 12 (H): H 8.642 8.642 7.549 1.093 RESID 13 (Q): N 126.082 126.082 123.982 2.100 RESID 13 (Q): C 173.720 173.720 174.634 -0.914 RESID 13 (Q): CA 53.626 53.626 54.324 -0.698 RESID 13 (Q): CB 31.475 31.475 30.496 0.979 RESID 13 (Q): H 7.896 7.896 8.198 -0.302 RESID 14 (A): N 125.781 125.781 127.547 -1.766 RESID 14 (A): C 178.131 178.131 177.968 0.163 RESID 14 (A): CA 51.739 51.739 52.304 -0.565 RESID 14 (A): CB 18.009 18.009 19.550 -1.541 RESID 14 (A): H 8.247 8.247 8.353 -0.106 RESID 15 (I): N 121.877 121.877 121.562 0.315 RESID 15 (I): C 174.650 174.650 176.743 -2.093 RESID 15 (I): CA 61.603 61.603 61.600 0.003 RESID 15 (I): CB 37.613 37.613 37.946 -0.333 RESID 15 (I): H 8.202 8.202 8.408 -0.206 RESID 16 (S): N 123.697 123.697 121.824 1.873 RESID 16 (S): C 174.298 174.298 174.534 -0.236 RESID 16 (S): CA 55.836 55.836 56.652 -0.816 RESID 16 (S): CB 63.057 63.057 64.244 -1.187 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.148 0.679 RESID 17 (P): CA 64.869 64.869 65.198 -0.329 RESID 17 (P): CB 31.142 31.142 31.777 -0.635 RESID 18 (R): N 116.504 116.504 117.263 -0.759 RESID 18 (R): C 179.351 179.351 178.000 1.351 RESID 18 (R): CA 58.833 58.833 59.861 -1.028 RESID 18 (R): CB 28.926 28.926 30.122 -1.196 RESID 18 (R): H 7.897 7.897 7.675 0.222 RESID 19 (T): N 119.908 119.908 117.741 2.167 RESID 19 (T): C 175.817 175.817 176.735 -0.918 RESID 19 (T): CA 65.762 65.762 66.698 -0.936 RESID 19 (T): CB 67.762 67.762 68.406 -0.644 RESID 19 (T): H 7.618 7.618 7.351 0.267 RESID 20 (L): N 121.346 121.346 121.654 -0.308 RESID 20 (L): C 178.591 178.591 178.838 -0.247 RESID 20 (L): CA 57.830 57.830 58.239 -0.409 RESID 20 (L): CB 40.426 40.426 41.489 -1.063 RESID 20 (L): H 7.956 7.956 8.559 -0.603 RESID 21 (N): N 116.331 116.331 117.342 -1.011 RESID 21 (N): C 177.526 177.526 177.381 0.145 RESID 21 (N): CA 55.679 55.679 56.159 -0.480 RESID 21 (N): CB 37.657 37.657 38.352 -0.695 RESID 21 (N): H 8.517 8.517 8.305 0.212 RESID 22 (A): N 122.526 122.526 123.339 -0.813 RESID 22 (A): CA 54.428 54.428 55.161 -0.733 RESID 22 (A): CB 17.409 17.409 18.119 -0.710 RESID 22 (A): H 7.702 7.702 7.968 -0.266 RESID 23 (W): C 175.906 175.906 178.105 -2.199 RESID 23 (W): CA 58.122 58.122 60.173 -2.051 RESID 23 (W): CB 29.341 29.341 29.856 -0.515 RESID 24 (V): N 118.480 118.480 119.584 -1.104 RESID 24 (V): C 178.306 178.306 177.517 0.789 RESID 24 (V): CA 66.097 66.097 65.718 0.379 RESID 24 (V): CB 30.675 30.675 31.513 -0.838 RESID 24 (V): H 8.221 8.221 8.187 0.034 RESID 25 (K): N 118.035 118.035 120.981 -2.946 RESID 25 (K): C 178.704 178.704 178.548 0.156 RESID 25 (K): CA 58.386 58.386 59.783 -1.397 RESID 25 (K): CB 30.792 30.792 32.304 -1.512 RESID 25 (K): H 7.698 7.698 7.509 0.189 RESID 26 (V): C 177.469 177.469 178.007 -0.538 RESID 26 (V): CA 65.601 65.601 66.659 -1.058 RESID 27 (V): N 120.533 120.533 118.772 1.761 RESID 27 (V): C 179.017 179.017 177.794 1.223 RESID 27 (V): CA 65.302 65.302 66.014 -0.712 RESID 27 (V): CB 29.846 29.846 30.644 -0.798 RESID 27 (V): H 7.246 7.246 7.369 -0.123 RESID 28 (E): N 119.999 119.999 118.950 1.049 RESID 28 (E): C 178.548 178.548 179.290 -0.742 RESID 28 (E): CA 58.829 58.829 59.480 -0.652 RESID 28 (E): CB 28.996 28.996 29.506 -0.510 RESID 28 (E): H 8.163 8.163 7.511 0.652 RESID 29 (E): N 116.358 116.358 118.933 -2.575 RESID 29 (E): C 178.425 178.425 178.935 -0.510 RESID 29 (E): CA 58.042 58.042 57.889 0.153 RESID 29 (E): CB 29.953 29.953 30.283 -0.330 RESID 29 (E): H 8.002 8.002 8.035 -0.033 RESID 30 (K): N 115.943 115.943 120.290 -4.347 RESID 30 (K): C 176.723 176.723 175.709 1.014 RESID 30 (K): CA 54.979 54.979 54.054 0.925 RESID 30 (K): CB 31.428 31.428 30.038 1.390 RESID 30 (K): H 8.310 8.310 8.354 -0.044 RESID 31 (A): N 123.665 123.665 123.744 -0.079 RESID 31 (A): C 174.015 174.015 177.062 -3.047 RESID 31 (A): CA 52.642 52.642 54.503 -1.861 RESID 31 (A): CB 16.588 16.588 18.422 -1.834 RESID 31 (A): H 7.781 7.781 7.495 0.286 RESID 32 (F): N 113.862 113.862 116.794 -2.932 RESID 32 (F): C 174.661 174.661 174.434 0.227 RESID 32 (F): CA 57.609 57.609 56.129 1.480 RESID 32 (F): CB 36.578 36.578 38.022 -1.444 RESID 32 (F): H 7.179 7.179 8.252 -1.073 RESID 33 (S): N 114.864 114.864 118.945 -4.081 RESID 33 (S): C 173.330 173.330 174.217 -0.887 RESID 33 (S): CA 56.575 56.575 58.124 -1.549 RESID 33 (S): CB 62.710 62.710 63.258 -0.548 RESID 33 (S): H 7.105 7.105 7.622 -0.517 RESID 34 (P): C 178.587 178.587 178.512 0.075 RESID 34 (P): CA 65.758 65.758 65.341 0.417 RESID 34 (P): CB 30.853 30.853 31.836 -0.983 RESID 35 (E): N 116.240 116.240 117.530 -1.290 RESID 35 (E): C 177.344 177.344 178.722 -1.378 RESID 35 (E): CA 58.325 58.325 58.984 -0.659 RESID 35 (E): CB 28.896 28.896 29.112 -0.216 RESID 35 (E): H 8.506 8.506 8.859 -0.353 RESID 36 (V): N 117.206 117.206 119.798 -2.592 RESID 36 (V): C 176.812 176.812 177.620 -0.808 RESID 36 (V): CA 64.643 64.643 66.191 -1.548 RESID 36 (V): CB 30.708 30.708 31.749 -1.041 RESID 36 (V): H 8.179 8.179 7.962 0.217 RESID 37 (I): N 119.576 119.576 120.448 -0.872 RESID 37 (I): C 175.364 175.364 174.959 0.405 RESID 37 (I): CA 67.294 67.294 67.114 0.180 RESID 37 (I): CB 34.031 34.031 35.547 -1.516 RESID 37 (I): H 7.438 7.438 7.532 -0.094 RESID 38 (P): C 180.208 180.208 179.070 1.138 RESID 38 (P): CA 64.991 64.991 65.974 -0.983 RESID 38 (P): CB 29.647 29.647 31.596 -1.949 RESID 39 (M): N 116.413 116.413 116.589 -0.176 RESID 39 (M): C 177.328 177.328 178.329 -1.001 RESID 39 (M): CA 57.774 57.774 57.712 0.062 RESID 39 (M): CB 31.107 31.107 31.766 -0.659 RESID 39 (M): H 7.024 7.024 7.533 -0.509 RESID 40 (F): N 120.989 120.989 121.156 -0.167 RESID 40 (F): C 178.739 178.739 177.226 1.513 RESID 40 (F): CA 61.458 61.458 61.964 -0.506 RESID 40 (F): CB 37.571 37.571 38.908 -1.337 RESID 40 (F): H 8.736 8.736 8.986 -0.250 RESID 41 (S): N 114.834 114.834 116.187 -1.353 RESID 41 (S): C 175.784 175.784 176.559 -0.775 RESID 41 (S): CA 61.979 61.979 61.415 0.564 RESID 41 (S): H 8.329 8.329 8.129 0.200 RESID 42 (A): N 122.458 122.458 125.264 -2.806 RESID 42 (A): C 180.324 180.324 180.267 0.057 RESID 42 (A): CA 54.372 54.372 54.664 -0.292 RESID 42 (A): CB 17.418 17.418 18.566 -1.148 RESID 42 (A): H 7.710 7.710 7.573 0.137 RESID 44 (S): N 109.668 109.668 110.692 -1.024 RESID 44 (S): C 174.789 174.789 174.182 0.607 RESID 44 (S): CA 57.032 57.032 57.243 -0.211 RESID 44 (S): CB 62.801 62.801 62.594 0.207 RESID 44 (S): H 7.079 7.079 7.576 -0.497 RESID 45 (E): N 125.622 125.622 122.936 2.686 RESID 45 (E): C 178.227 178.227 177.378 0.849 RESID 45 (E): CA 57.752 57.752 57.335 0.417 RESID 45 (E): CB 28.288 28.288 29.073 -0.785 RESID 45 (E): H 7.015 7.015 7.250 -0.235 RESID 46 (G): N 115.828 115.828 110.818 5.010 RESID 46 (G): C 174.318 174.318 173.924 0.394 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.606 0.606 RESID 47 (A): N 120.284 120.284 124.565 -4.281 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 51.972 0.727 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.443 -0.027 RESID 48 (T): N 109.449 109.449 115.519 -6.070 RESID 48 (T): C 174.625 174.625 174.589 0.036 RESID 48 (T): CA 59.499 59.499 59.434 0.065 RESID 48 (T): CB 68.913 68.913 68.724 0.189 RESID 48 (T): H 8.718 8.718 7.964 0.754 RESID 49 (P): C 176.943 176.943 178.590 -1.647 RESID 49 (P): CA 66.751 66.751 66.173 0.578 RESID 49 (P): CB 29.736 29.736 31.646 -1.911 RESID 50 (Q): N 116.424 116.424 117.261 -0.837 RESID 50 (Q): C 178.919 178.919 177.819 1.100 RESID 50 (Q): CA 59.693 59.693 59.184 0.509 RESID 50 (Q): CB 28.084 28.084 28.349 -0.265 RESID 50 (Q): H 8.342 8.342 8.226 0.116 RESID 51 (D): N 120.826 120.826 120.326 0.500 RESID 51 (D): C 178.224 178.224 178.997 -0.773 RESID 51 (D): CA 57.228 57.228 57.198 0.030 RESID 51 (D): CB 40.617 40.617 40.493 0.124 RESID 51 (D): H 7.919 7.919 7.595 0.324 RESID 52 (L): N 120.317 120.317 119.835 0.482 RESID 52 (L): C 178.982 178.982 179.018 -0.036 RESID 52 (L): CA 57.690 57.690 58.084 -0.394 RESID 52 (L): CB 39.442 39.442 41.729 -2.287 RESID 52 (L): H 8.039 8.039 8.314 -0.275 RESID 53 (N): N 118.163 118.163 117.239 0.924 RESID 53 (N): C 178.149 178.149 177.545 0.604 RESID 53 (N): CA 56.040 56.040 56.125 -0.085 RESID 53 (N): CB 36.716 36.716 38.333 -1.617 RESID 53 (N): H 8.595 8.595 8.371 0.224 RESID 54 (T): N 120.183 120.183 118.123 2.060 RESID 54 (T): C 177.093 177.093 176.765 0.328 RESID 54 (T): CA 66.747 66.747 66.781 -0.034 RESID 54 (T): CB 67.605 67.605 68.565 -0.960 RESID 54 (T): H 8.362 8.362 7.998 0.364 RESID 55 (M): N 120.374 120.374 120.454 -0.080 RESID 55 (M): C 179.477 179.477 178.707 0.770 RESID 55 (M): CA 59.922 59.922 58.537 1.385 RESID 55 (M): CB 32.091 32.091 32.094 -0.003 RESID 55 (M): H 7.905 7.905 7.947 -0.042 RESID 56 (L): N 121.034 121.034 120.504 0.530 RESID 56 (L): C 178.977 178.977 179.465 -0.488 RESID 56 (L): CA 57.690 57.690 58.307 -0.617 RESID 56 (L): CB 40.223 40.223 41.503 -1.280 RESID 56 (L): H 8.525 8.525 7.996 0.529 RESID 57 (N): N 116.447 116.447 118.558 -2.111 RESID 57 (N): C 177.102 177.102 178.167 -1.065 RESID 57 (N): CA 54.773 54.773 56.009 -1.236 RESID 57 (N): CB 37.490 37.490 37.980 -0.490 RESID 57 (N): H 8.375 8.375 8.669 -0.294 RESID 58 (T): N 111.724 111.724 115.505 -3.781 RESID 58 (T): C 174.958 174.958 175.713 -0.755 RESID 58 (T): CA 63.653 63.653 65.554 -1.901 RESID 58 (T): CB 68.986 68.986 69.140 -0.154 RESID 58 (T): H 7.483 7.483 7.744 -0.261 RESID 59 (V): N 120.153 120.153 114.510 5.643 RESID 59 (V): C 175.994 175.994 176.761 -0.767 RESID 59 (V): CA 62.564 62.564 60.287 2.277 RESID 59 (V): CB 30.523 30.523 31.626 -1.103 RESID 59 (V): H 7.307 7.307 7.433 -0.126 RESID 60 (G): N 113.309 113.309 110.593 2.716 RESID 60 (G): C 174.472 174.472 175.283 -0.811 RESID 60 (G): CA 44.892 44.892 47.194 -2.302 RESID 60 (G): H 8.197 8.197 7.474 0.723 RESID 61 (G): N 108.981 108.981 108.352 0.629 RESID 61 (G): C 173.931 173.931 175.360 -1.429 RESID 61 (G): CA 44.938 44.938 45.781 -0.843 RESID 61 (G): H 8.205 8.205 8.267 -0.062 RESID 62 (H): N 119.423 119.423 123.315 -3.892 RESID 62 (H): CA 55.375 55.375 54.705 0.670 RESID 62 (H): CB 28.338 28.338 28.579 -0.241 RESID 62 (H): H 8.249 8.249 7.589 0.660 RESID 63 (Q): N 120.112 120.112 124.859 -4.747 RESID 63 (Q): C 178.619 178.619 176.834 1.785 RESID 63 (Q): CA 60.016 60.016 59.408 0.607 RESID 63 (Q): CB 27.470 27.470 28.411 -0.941 RESID 63 (Q): H 8.312 8.312 8.089 0.223 RESID 64 (A): N 122.070 122.070 123.095 -1.025 RESID 64 (A): C 180.645 180.645 178.755 1.890 RESID 64 (A): CA 54.363 54.363 54.876 -0.513 RESID 64 (A): CB 16.830 16.830 18.002 -1.172 RESID 64 (A): H 8.646 8.646 8.666 -0.020 RESID 65 (A): N 122.101 122.101 120.934 1.167 RESID 65 (A): C 179.165 179.165 179.101 0.064 RESID 65 (A): CA 54.323 54.323 54.697 -0.374 RESID 65 (A): CB 17.403 17.403 18.310 -0.907 RESID 65 (A): H 7.938 7.938 7.802 0.136 RESID 66 (M): N 115.922 115.922 118.462 -2.540 RESID 66 (M): C 179.437 179.437 178.352 1.085 RESID 66 (M): CA 56.210 56.210 58.305 -2.095 RESID 66 (M): CB 29.680 29.680 32.023 -2.343 RESID 66 (M): H 8.328 8.328 8.479 -0.151 RESID 67 (Q): N 120.598 120.598 118.423 2.175 RESID 67 (Q): C 178.374 178.374 178.652 -0.278 RESID 67 (Q): CA 58.420 58.420 58.853 -0.433 RESID 67 (Q): CB 26.882 26.882 28.336 -1.454 RESID 67 (Q): H 8.174 8.174 8.214 -0.040 RESID 68 (M): N 119.693 119.693 118.950 0.743 RESID 68 (M): C 179.669 179.669 179.066 0.603 RESID 68 (M): CA 58.406 58.406 59.411 -1.006 RESID 68 (M): CB 31.717 31.717 32.647 -0.930 RESID 68 (M): H 7.557 7.557 7.726 -0.169 RESID 69 (L): N 123.248 123.248 119.855 3.393 RESID 69 (L): C 178.454 178.454 178.798 -0.344 RESID 69 (L): CA 58.521 58.521 57.969 0.552 RESID 69 (L): CB 40.712 40.712 41.240 -0.528 RESID 69 (L): H 8.287 8.287 8.393 -0.106 RESID 70 (K): N 119.528 119.528 120.305 -0.777 RESID 70 (K): C 178.891 178.891 178.603 0.288 RESID 70 (K): CA 59.369 59.369 60.098 -0.729 RESID 70 (K): CB 30.800 30.800 32.300 -1.500 RESID 70 (K): H 8.306 8.306 8.352 -0.046 RESID 71 (E): N 119.059 119.059 118.151 0.908 RESID 71 (E): C 179.464 179.464 179.257 0.207 RESID 71 (E): CA 59.103 59.103 59.393 -0.290 RESID 71 (E): CB 28.395 28.395 29.577 -1.182 RESID 71 (E): H 8.163 8.163 7.964 0.199 RESID 72 (T): N 117.976 117.976 117.351 0.625 RESID 72 (T): C 175.916 175.916 176.323 -0.407 RESID 72 (T): CA 66.907 66.907 67.306 -0.399 RESID 72 (T): CB 68.163 68.163 68.785 -0.622 RESID 72 (T): H 7.794 7.794 7.694 0.100 RESID 73 (I): N 122.293 122.293 122.195 0.098 RESID 73 (I): C 176.844 176.844 177.707 -0.863 RESID 73 (I): CA 65.347 65.347 65.716 -0.369 RESID 73 (I): CB 37.020 37.020 37.863 -0.843 RESID 73 (I): H 8.260 8.260 8.583 -0.323 RESID 74 (N): N 116.956 116.956 117.735 -0.779 RESID 74 (N): C 178.642 178.642 177.724 0.918 RESID 74 (N): CA 55.588 55.588 56.110 -0.522 RESID 74 (N): CB 37.023 37.023 37.790 -0.767 RESID 74 (N): H 8.165 8.165 8.605 -0.440 RESID 75 (E): N 122.128 122.128 120.804 1.324 RESID 75 (E): C 179.549 179.549 178.795 0.754 RESID 75 (E): CA 58.896 58.896 59.181 -0.285 RESID 75 (E): CB 28.408 28.408 29.418 -1.010 RESID 75 (E): H 7.915 7.915 7.911 0.004 RESID 76 (E): N 120.857 120.857 119.241 1.616 RESID 76 (E): C 179.419 179.419 178.572 0.847 RESID 76 (E): CA 57.647 57.647 58.381 -0.734 RESID 76 (E): CB 26.078 26.078 28.407 -2.329 RESID 76 (E): H 8.090 8.090 8.126 -0.036 RESID 77 (A): N 124.318 124.318 121.459 2.859 RESID 77 (A): C 178.886 178.886 179.179 -0.293 RESID 77 (A): CA 54.437 54.437 54.978 -0.541 RESID 77 (A): CB 16.640 16.640 18.099 -1.459 RESID 77 (A): H 8.246 8.246 7.972 0.274 RESID 78 (A): N 119.667 119.667 120.730 -1.063 RESID 78 (A): C 181.374 181.374 179.288 2.086 RESID 78 (A): CA 54.261 54.261 54.765 -0.504 RESID 78 (A): CB 16.777 16.777 18.264 -1.487 RESID 78 (A): H 7.439 7.439 7.673 -0.234 RESID 79 (E): N 121.472 121.472 119.726 1.746 RESID 79 (E): C 178.435 178.435 178.293 0.142 RESID 79 (E): CA 58.099 58.099 58.818 -0.719 RESID 79 (E): CB 28.086 28.086 29.783 -1.697 RESID 79 (E): H 7.696 7.696 7.598 0.098 RESID 80 (W): N 121.572 121.572 122.364 -0.792 RESID 80 (W): C 179.617 179.617 178.028 1.589 RESID 80 (W): CA 61.361 61.361 60.941 0.420 RESID 80 (W): CB 28.839 28.839 29.682 -0.843 RESID 80 (W): H 8.413 8.413 8.759 -0.346 RESID 81 (D): N 120.002 120.002 118.394 1.608 RESID 81 (D): C 178.558 178.558 178.557 0.001 RESID 81 (D): CA 57.136 57.136 57.279 -0.143 RESID 81 (D): CB 38.951 38.951 39.908 -0.957 RESID 81 (D): H 8.161 8.161 8.141 0.020 RESID 82 (R): N 121.010 121.010 119.350 1.660 RESID 82 (R): C 178.218 178.218 178.338 -0.120 RESID 82 (R): CA 58.773 58.773 58.662 0.111 RESID 82 (R): CB 29.605 29.605 30.294 -0.689 RESID 82 (R): H 7.766 7.766 7.331 0.435 RESID 83 (L): N 117.107 117.107 118.231 -1.124 RESID 83 (L): C 176.303 176.303 177.110 -0.807 RESID 83 (L): CA 54.728 54.728 56.599 -1.871 RESID 83 (L): CB 41.570 41.570 42.437 -0.867 RESID 83 (L): H 7.525 7.525 7.743 -0.218 RESID 84 (H): N 117.358 117.358 115.335 2.023 RESID 84 (H): CA 52.667 52.667 52.499 0.168 RESID 84 (H): CB 26.492 26.492 29.776 -3.284 RESID 84 (H): H 7.603 7.603 7.854 -0.251 RESID 85 (P): C 177.121 177.121 176.888 0.233 RESID 85 (P): CA 62.693 62.693 62.704 -0.011 RESID 85 (P): CB 30.970 30.970 32.343 -1.373 RESID 86 (V): N 121.059 121.059 121.907 -0.848 RESID 86 (V): C 176.303 176.303 176.332 -0.029 RESID 86 (V): CA 61.702 61.702 63.524 -1.822 RESID 86 (V): CB 31.957 31.957 32.331 -0.374 RESID 86 (V): H 8.126 8.126 8.294 -0.168 RESID 87 (H): N 125.415 125.415 124.236 1.179 RESID 87 (H): CA 55.425 55.425 55.376 0.049 RESID 87 (H): CB 29.192 29.192 31.450 -2.258 RESID 87 (H): H 8.746 8.746 8.675 0.071 RESID 88 (A): N 127.648 127.648 129.742 -2.094 RESID 88 (A): C 177.480 177.480 177.958 -0.478 RESID 88 (A): CA 51.855 51.855 52.482 -0.627 RESID 88 (A): CB 18.400 18.400 18.925 -0.525 RESID 88 (A): H 8.377 8.377 8.465 -0.088 RESID 89 (G): N 109.302 109.302 108.777 0.525 RESID 89 (G): C 171.236 171.236 172.827 -1.591 RESID 89 (G): CA 43.948 43.948 44.107 -0.159 RESID 89 (G): H 7.929 7.929 7.074 0.855 RESID 90 (P): C 176.953 176.953 176.122 0.831 RESID 90 (P): CA 62.511 62.511 62.633 -0.122 RESID 90 (P): CB 31.228 31.228 32.502 -1.274 RESID 91 (I): N 122.181 122.181 121.400 0.781 RESID 91 (I): C 175.776 175.776 176.308 -0.532 RESID 91 (I): CA 59.711 59.711 58.883 0.828 RESID 91 (I): CB 37.679 37.679 37.624 0.055 RESID 91 (I): H 8.239 8.239 8.136 0.103 RESID 92 (A): N 130.746 130.746 130.590 0.156 RESID 92 (A): C 175.049 175.049 176.849 -1.800 RESID 92 (A): CA 50.054 50.054 51.120 -1.066 RESID 92 (A): CB 17.059 17.059 18.564 -1.505 RESID 92 (A): H 8.260 8.260 8.893 -0.633 RESID 93 (P): C 178.165 178.165 177.242 0.923 RESID 93 (P): CA 63.580 63.580 64.601 -1.021 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.220 8.055 RESID 94 (G): C 174.269 174.269 173.771 0.498 RESID 94 (G): CA 44.895 44.895 44.895 0.000 RESID 94 (G): H 8.610 8.610 8.227 0.383 RESID 95 (Q): N 120.052 120.052 118.732 1.320 RESID 95 (Q): C 175.195 175.195 174.771 0.424 RESID 95 (Q): CA 54.175 54.175 54.544 -0.369 RESID 95 (Q): CB 28.925 28.925 31.572 -2.647 RESID 95 (Q): H 7.785 7.785 7.876 -0.091 RESID 96 (M): N 121.572 121.572 120.492 1.080 RESID 96 (M): C 176.072 176.072 175.238 0.834 RESID 96 (M): CA 54.297 54.297 54.623 -0.327 RESID 96 (M): CB 33.491 33.491 34.700 -1.209 RESID 96 (M): H 8.414 8.414 8.377 0.037 RESID 97 (R): N 123.907 123.907 126.834 -2.927 RESID 97 (R): C 174.875 174.875 175.747 -0.872 RESID 97 (R): CA 54.851 54.851 56.452 -1.601 RESID 97 (R): CB 29.102 29.102 31.001 -1.899 RESID 97 (R): H 8.664 8.664 8.612 0.052 RESID 98 (E): N 123.482 123.482 125.502 -2.020 RESID 98 (E): C 174.698 174.698 175.248 -0.550 RESID 98 (E): CA 53.830 53.830 55.189 -1.359 RESID 98 (E): CB 28.870 28.870 29.801 -0.931 RESID 98 (E): H 8.642 8.642 8.709 -0.067 RESID 99 (P): C 177.311 177.311 176.560 0.751 RESID 99 (P): CA 62.255 62.255 62.188 0.067 RESID 100 (R): N 122.208 122.208 120.780 1.428 RESID 100 (R): C 178.541 178.541 178.486 0.055 RESID 100 (R): CA 52.801 52.801 55.495 -2.694 RESID 100 (R): CB 29.642 29.642 32.069 -2.427 RESID 100 (R): H 9.697 9.697 8.555 1.142 RESID 101 (G): N 117.170 117.170 108.514 8.656 RESID 101 (G): C 176.082 176.082 176.056 0.026 RESID 101 (G): CA 48.020 48.020 47.565 0.455 RESID 101 (G): H 11.573 11.573 9.221 2.352 RESID 102 (S): N 115.094 115.094 115.919 -0.825 RESID 102 (S): C 176.937 176.937 176.221 0.716 RESID 102 (S): CA 60.434 60.434 61.910 -1.476 RESID 102 (S): CB 61.273 61.273 62.682 -1.409 RESID 102 (S): H 9.196 9.196 8.628 0.568 RESID 103 (D): N 123.328 123.328 123.185 0.143 RESID 103 (D): C 179.792 179.792 177.850 1.942 RESID 103 (D): CA 56.436 56.436 57.119 -0.683 RESID 103 (D): CB 40.620 40.620 40.432 0.188 RESID 103 (D): H 7.310 7.310 7.452 -0.142 RESID 104 (I): N 126.102 126.102 119.037 7.065 RESID 104 (I): C 172.720 172.720 176.525 -3.805 RESID 104 (I): CA 65.307 65.307 64.019 1.288 RESID 104 (I): CB 35.733 35.733 37.453 -1.720 RESID 104 (I): H 7.372 7.372 7.464 -0.092 RESID 105 (A): N 112.554 112.554 118.266 -5.712 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.643 -1.543 RESID 105 (A): CB 17.583 17.583 19.136 -1.553 RESID 105 (A): H 6.904 6.904 7.560 -0.656 RESID 106 (G): N 102.538 102.538 106.859 -4.321 RESID 106 (G): C 173.806 173.806 175.570 -1.764 RESID 106 (G): CA 44.927 44.927 45.747 -0.820 RESID 106 (G): H 6.898 6.898 7.260 -0.362 RESID 107 (T): N 113.544 113.544 115.392 -1.848 RESID 107 (T): C 177.016 177.016 175.580 1.436 RESID 107 (T): CA 63.516 63.516 64.877 -1.361 RESID 107 (T): CB 68.163 68.163 69.041 -0.878 RESID 107 (T): H 8.163 8.163 7.999 0.164 RESID 108 (T): N 106.573 106.573 115.559 -8.986 RESID 108 (T): C 173.268 173.268 173.076 0.192 RESID 108 (T): CA 60.605 60.605 62.418 -1.813 RESID 108 (T): CB 68.841 68.841 69.591 -0.750 RESID 108 (T): H 7.075 7.075 7.548 -0.473 RESID 109 (S): N 112.536 112.536 115.725 -3.189 RESID 109 (S): C 174.094 174.094 173.108 0.986 RESID 109 (S): CA 53.701 53.701 56.628 -2.927 RESID 109 (S): CB 65.895 65.895 65.103 0.792 RESID 109 (S): H 7.060 7.060 7.782 -0.722 RESID 110 (T): N 113.004 113.004 113.884 -0.880 RESID 110 (T): C 175.876 175.876 175.606 0.270 RESID 110 (T): CA 59.162 59.162 60.060 -0.898 RESID 110 (T): CB 70.769 70.769 70.981 -0.212 RESID 110 (T): H 8.787 8.787 8.153 0.634 RESID 111 (L): N 122.967 122.967 123.795 -0.828 RESID 111 (L): C 178.174 178.174 178.675 -0.501 RESID 111 (L): CA 56.860 56.860 58.373 -1.513 RESID 111 (L): CB 39.984 39.984 41.380 -1.396 RESID 111 (L): H 8.741 8.741 8.802 -0.061 RESID 112 (Q): N 116.024 116.024 116.571 -0.547 RESID 112 (Q): C 179.694 179.694 178.688 1.006 RESID 112 (Q): CA 59.104 59.104 59.178 -0.074 RESID 112 (Q): CB 26.831 26.831 27.692 -0.861 RESID 112 (Q): H 8.081 8.081 8.623 -0.542 RESID 113 (E): N 121.141 121.141 119.621 1.520 RESID 113 (E): C 177.759 177.759 179.091 -1.332 RESID 113 (E): CA 58.358 58.358 58.871 -0.513 RESID 113 (E): CB 28.283 28.283 28.939 -0.656 RESID 113 (E): H 7.593 7.593 7.624 -0.031 RESID 114 (Q): N 118.198 118.198 119.584 -1.386 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.382 0.201 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.209 -0.276 RESID 115 (I): N 118.448 118.448 120.114 -1.666 RESID 115 (I): C 179.560 179.560 178.185 1.375 RESID 115 (I): CA 65.155 65.155 64.884 0.271 RESID 115 (I): CB 37.279 37.279 37.760 -0.481 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.977 3.325 RESID 116 (G): C 176.050 176.050 175.638 0.412 RESID 116 (G): CA 46.771 46.771 46.850 -0.079 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.234 0.642 RESID 117 (W): C 178.942 178.942 178.602 0.340 RESID 117 (W): CA 61.621 61.621 58.294 3.327 RESID 117 (W): CB 26.857 26.857 29.694 -2.837 RESID 117 (W): H 8.199 8.199 7.741 0.458 RESID 118 (M): N 116.528 116.528 117.563 -1.035 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.782 0.493 RESID 118 (M): CB 33.959 33.959 33.108 0.852 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 107.470 -2.434 RESID 119 (T): C 173.698 173.698 174.899 -1.201 RESID 119 (T): CA 60.667 60.667 61.461 -0.794 RESID 119 (T): CB 69.513 69.513 69.529 -0.016 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.059 0.769 RESID 120 (H): CA 56.865 56.865 57.166 -0.301 RESID 120 (H): CB 28.064 28.064 31.231 -3.167 RESID 120 (H): H 7.160 7.160 7.714 -0.554 RESID 121 (N): N 119.862 119.862 120.800 -0.938 RESID 121 (N): C 172.676 172.676 173.678 -1.002 RESID 121 (N): CA 48.832 48.832 51.511 -2.679 RESID 121 (N): CB 39.097 39.097 39.090 0.007 RESID 121 (N): H 7.310 7.310 7.683 -0.373 RESID 123 (P): C 177.534 177.534 176.013 1.521 RESID 123 (P): CA 63.741 63.741 63.305 0.436 RESID 123 (P): CB 31.775 31.775 32.239 -0.464 RESID 124 (I): N 122.925 122.925 122.063 0.862 RESID 124 (I): C 176.283 176.283 174.764 1.519 RESID 124 (I): CA 58.730 58.730 57.209 1.521 RESID 124 (I): CB 37.233 37.233 38.026 -0.793 RESID 124 (I): H 8.174 8.174 8.617 -0.443 RESID 125 (P): C 176.868 176.868 177.146 -0.278 RESID 125 (P): CA 62.385 62.385 62.132 0.253 RESID 125 (P): CB 27.782 27.782 29.910 -2.128 RESID 126 (V): N 116.272 116.272 118.328 -2.056 RESID 126 (V): C 176.584 176.584 177.103 -0.519 RESID 126 (V): CA 65.369 65.369 65.882 -0.513 RESID 126 (V): CB 29.835 29.835 30.554 -0.719 RESID 126 (V): H 8.968 8.968 8.090 0.878 RESID 127 (G): N 106.453 106.453 108.821 -2.368 RESID 127 (G): C 174.703 174.703 175.513 -0.810 RESID 127 (G): CA 46.759 46.759 47.239 -0.480 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.038 -0.379 RESID 128 (E): C 179.564 179.564 178.789 0.775 RESID 128 (E): CA 57.803 57.803 58.972 -1.169 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.083 1.436 RESID 129 (I): C 176.160 176.160 177.302 -1.142 RESID 129 (I): CA 64.796 64.796 64.949 -0.153 RESID 129 (I): CB 37.048 37.048 37.566 -0.517 RESID 129 (I): H 7.994 7.994 7.929 0.065 RESID 130 (Y): N 117.160 117.160 119.436 -2.276 RESID 130 (Y): C 178.253 178.253 177.101 1.152 RESID 130 (Y): CA 55.169 55.169 59.839 -4.670 RESID 130 (Y): CB 35.832 35.832 37.789 -1.957 RESID 130 (Y): H 7.161 7.161 7.630 -0.469 RESID 131 (K): N 116.788 116.788 119.451 -2.663 RESID 131 (K): C 177.725 177.725 178.575 -0.850 RESID 131 (K): CA 59.987 59.987 59.739 0.248 RESID 131 (K): CB 31.065 31.065 32.183 -1.118 RESID 131 (K): H 7.892 7.892 7.810 0.082 RESID 132 (R): N 118.026 118.026 119.626 -1.600 RESID 132 (R): C 179.174 179.174 178.742 0.432 RESID 132 (R): CA 59.443 59.443 59.583 -0.140 RESID 132 (R): CB 28.352 28.352 29.979 -1.627 RESID 132 (R): H 7.443 7.443 7.779 -0.336 RESID 133 (W): N 122.221 122.221 118.555 3.666 RESID 133 (W): C 178.412 178.412 178.939 -0.527 RESID 133 (W): CA 57.964 57.964 58.819 -0.855 RESID 133 (W): CB 28.473 28.473 28.603 -0.130 RESID 133 (W): H 7.838 7.838 7.538 0.300 RESID 134 (I): N 119.651 119.651 120.016 -0.365 RESID 134 (I): C 178.206 178.206 178.260 -0.054 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.456 -0.557 RESID 134 (I): H 8.356 8.356 7.908 0.448 RESID 135 (I): N 121.563 121.563 120.024 1.539 RESID 135 (I): C 178.458 178.458 178.083 0.375 RESID 135 (I): CA 65.746 65.746 65.371 0.375 RESID 135 (I): CB 36.587 36.587 37.689 -1.102 RESID 135 (I): H 8.721 8.721 8.124 0.597 RESID 136 (L): N 122.910 122.910 120.917 1.993 RESID 136 (L): C 180.667 180.667 178.838 1.829 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.375 -1.097 RESID 136 (L): H 8.195 8.195 8.218 -0.023 RESID 137 (G): N 108.300 108.300 106.759 1.541 RESID 137 (G): C 175.559 175.559 176.137 -0.578 RESID 137 (G): CA 47.114 47.114 47.157 -0.043 RESID 137 (G): H 8.104 8.104 7.994 0.110 RESID 138 (L): N 123.101 123.101 122.315 0.786 RESID 138 (L): C 178.850 178.850 178.590 0.260 RESID 138 (L): CA 57.568 57.568 57.819 -0.251 RESID 138 (L): CB 40.986 40.986 41.496 -0.510 RESID 138 (L): H 9.333 9.333 8.266 1.067 RESID 139 (N): N 117.852 117.852 117.557 0.295 RESID 139 (N): C 177.742 177.742 177.375 0.367 RESID 139 (N): CA 56.533 56.533 56.787 -0.254 RESID 139 (N): CB 38.540 38.540 38.529 0.011 RESID 139 (N): H 8.600 8.600 8.340 0.260 RESID 140 (K): N 119.693 119.693 120.579 -0.886 RESID 140 (K): C 178.941 178.941 179.076 -0.135 RESID 140 (K): CA 59.532 59.532 59.327 0.205 RESID 140 (K): CB 31.590 31.590 32.368 -0.778 RESID 140 (K): H 7.498 7.498 7.543 -0.045 RESID 141 (I): N 120.496 120.496 119.532 0.964 RESID 141 (I): C 178.242 178.242 178.210 0.032 RESID 141 (I): CA 64.715 64.715 65.151 -0.436 RESID 141 (I): CB 37.361 37.361 38.159 -0.798 RESID 141 (I): H 7.830 7.830 7.909 -0.079 RESID 142 (V): N 118.907 118.907 118.758 0.149 RESID 142 (V): C 178.837 178.837 177.688 1.149 RESID 142 (V): CA 65.073 65.073 65.677 -0.604 RESID 142 (V): CB 30.815 30.815 31.620 -0.805 RESID 142 (V): H 8.405 8.405 8.116 0.289 RESID 143 (R): N 118.053 118.053 119.166 -1.113 RESID 143 (R): C 177.905 177.905 177.903 0.002 RESID 143 (R): CA 57.985 57.985 57.837 0.148 RESID 143 (R): CB 29.022 29.022 29.946 -0.924 RESID 143 (R): H 7.497 7.497 8.070 -0.573 RESID 144 (M): N 117.938 117.938 118.503 -0.565 RESID 144 (M): C 177.038 177.038 177.370 -0.332 RESID 144 (M): CA 57.002 57.002 57.459 -0.457 RESID 144 (M): CB 31.937 31.937 33.342 -1.405 RESID 144 (M): H 7.794 7.794 7.743 0.051 RESID 145 (Y): N 117.996 117.996 118.791 -0.795 RESID 145 (Y): C 175.823 175.823 174.114 1.709 RESID 145 (Y): CA 58.392 58.392 58.792 -0.400 RESID 145 (Y): CB 38.055 38.055 36.417 1.638 RESID 145 (Y): H 7.957 7.957 7.958 -0.001 RESID 146 (S): N 117.703 117.703 112.427 5.276 RESID 146 (S): CA 55.843 55.843 55.644 0.199 RESID 146 (S): CB 62.819 62.819 65.658 -2.839 RESID 146 (S): H 7.816 7.816 7.603 0.213 RESID 147 (P): C 177.307 177.307 176.327 0.980 RESID 147 (P): CA 62.982 62.982 62.603 0.379 RESID 147 (P): CB 31.105 31.105 32.404 -1.299 RESID 148 (T): N 114.189 114.189 113.013 1.176 RESID 148 (T): C 174.384 174.384 174.847 -0.463 RESID 148 (T): CA 61.754 61.754 64.378 -2.624 RESID 148 (T): CB 69.126 69.126 69.322 -0.196 RESID 148 (T): H 8.243 8.243 8.442 -0.199 RESID 149 (S): N 118.039 118.039 113.001 5.038 RESID 149 (S): C 176.049 176.049 173.348 2.701 RESID 149 (S): CA 57.084 57.084 57.435 -0.351 RESID 149 (S): CB 63.773 63.773 65.162 -1.389 RESID 149 (S): H 8.209 8.209 7.595 0.614 RESID 150 (I): N 123.218 123.218 116.593 6.625 RESID 150 (I): C 175.838 175.838 176.601 -0.763 RESID 150 (I): CA 61.409 61.409 62.406 -0.997 RESID 150 (I): CB 37.304 37.304 36.332 0.972 RESID 150 (I): H 8.462 8.462 8.705 -0.243 RESID 151 (L): N 120.025 120.025 121.268 -1.243 RESID 151 (L): C 177.716 177.716 177.374 0.342 RESID 151 (L): CA 56.064 56.064 57.055 -0.991 RESID 151 (L): CB 40.557 40.557 41.389 -0.832 RESID 151 (L): H 7.571 7.571 7.972 -0.401 RESID 152 (D): N 116.908 116.908 116.249 0.659 RESID 152 (D): C 175.895 175.895 175.496 0.399 RESID 152 (D): CA 53.746 53.746 53.434 0.312 RESID 152 (D): CB 41.286 41.286 39.926 1.360 RESID 152 (D): H 7.630 7.630 8.467 -0.837 RESID 153 (I): N 122.319 122.319 123.196 -0.877 RESID 153 (I): C 173.853 173.853 175.329 -1.476 RESID 153 (I): CA 59.638 59.638 60.944 -1.306 RESID 153 (I): CB 34.747 34.747 36.046 -1.299 RESID 153 (I): H 7.403 7.403 7.311 0.092 RESID 154 (R): N 124.387 124.387 126.407 -2.020 RESID 154 (R): C 175.827 175.827 175.188 0.639 RESID 154 (R): CA 53.765 53.765 54.024 -0.259 RESID 154 (R): CB 31.680 31.680 32.668 -0.988 RESID 154 (R): H 8.139 8.139 7.900 0.239 RESID 155 (Q): N 127.249 127.249 124.450 2.799 RESID 155 (Q): C 177.138 177.138 175.477 1.661 RESID 155 (Q): CA 55.402 55.402 55.746 -0.344 RESID 155 (Q): CB 26.369 26.369 29.157 -2.788 RESID 155 (Q): H 7.672 7.672 7.591 0.081 RESID 156 (G): N 116.938 116.938 112.764 4.174 RESID 156 (G): C 173.487 173.487 175.032 -1.545 RESID 156 (G): CA 44.636 44.636 43.042 1.594 RESID 156 (G): H 9.758 9.758 8.475 1.283 RESID 157 (P): C 177.032 177.032 177.216 -0.184 RESID 157 (P): CA 65.230 65.230 64.648 0.582 RESID 157 (P): CB 29.734 29.734 32.039 -2.305 RESID 158 (K): N 115.461 115.461 115.562 -0.101 RESID 158 (K): C 175.647 175.647 175.723 -0.076 RESID 158 (K): CA 53.583 53.583 55.089 -1.506 RESID 158 (K): CB 31.253 31.253 32.822 -1.569 RESID 158 (K): H 8.450 8.450 7.954 0.496 RESID 159 (E): N 126.095 126.095 121.968 4.127 RESID 159 (E): C 174.613 174.613 174.885 -0.272 RESID 159 (E): CA 53.043 53.043 53.550 -0.507 RESID 159 (E): CB 30.960 30.960 30.228 0.732 RESID 159 (E): H 6.953 6.953 7.567 -0.614 RESID 160 (P): C 177.565 177.565 177.070 0.495 RESID 160 (P): CA 62.981 62.981 63.161 -0.180 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.858 3.429 RESID 161 (F): C 176.802 176.802 176.910 -0.108 RESID 161 (F): CA 62.535 62.535 62.412 0.123 RESID 161 (F): CB 38.448 38.448 39.754 -1.306 RESID 161 (F): H 9.394 9.394 9.162 0.232 RESID 162 (R): N 116.012 116.012 117.388 -1.376 RESID 162 (R): C 177.306 177.306 177.195 0.111 RESID 162 (R): CA 59.309 59.309 59.166 0.143 RESID 162 (R): CB 28.973 28.973 29.011 -0.038 RESID 162 (R): H 8.971 8.971 8.477 0.494 RESID 163 (D): N 119.311 119.311 120.878 -1.567 RESID 163 (D): C 178.200 178.200 178.058 0.142 RESID 163 (D): CA 56.674 56.674 56.875 -0.201 RESID 163 (D): CB 39.404 39.404 40.640 -1.236 RESID 163 (D): H 6.904 6.904 7.762 -0.858 RESID 164 (Y): N 124.751 124.751 122.173 2.578 RESID 164 (Y): C 175.827 175.827 176.920 -1.093 RESID 164 (Y): CA 59.022 59.022 61.460 -2.438 RESID 164 (Y): CB 37.334 37.334 38.105 -0.771 RESID 164 (Y): H 7.530 7.530 7.595 -0.065 RESID 165 (V): N 120.451 120.451 119.012 1.439 RESID 165 (V): C 177.809 177.809 178.038 -0.229 RESID 165 (V): CA 65.890 65.890 66.950 -1.060 RESID 165 (V): CB 30.516 30.516 30.845 -0.329 RESID 165 (V): H 8.199 8.199 8.015 0.184 RESID 166 (D): N 117.911 117.911 119.386 -1.475 RESID 166 (D): C 178.810 178.810 178.796 0.014 RESID 166 (D): CA 57.211 57.211 57.478 -0.267 RESID 166 (D): CB 40.419 40.419 40.253 0.166 RESID 166 (D): H 7.436 7.436 7.806 -0.370 RESID 167 (R): N 119.417 119.417 120.105 -0.688 RESID 167 (R): C 178.956 178.956 178.410 0.546 RESID 167 (R): CA 59.500 59.500 59.534 -0.034 RESID 167 (R): CB 29.748 29.748 30.215 -0.467 RESID 167 (R): H 7.846 7.846 7.931 -0.085 RESID 168 (F): N 124.802 124.802 120.432 4.370 RESID 168 (F): C 177.173 177.173 177.065 0.108 RESID 168 (F): CA 61.738 61.738 61.616 0.122 RESID 168 (F): CB 38.397 38.397 38.685 -0.288 RESID 168 (F): H 8.937 8.937 8.537 0.400 RESID 169 (Y): N 116.773 116.773 120.001 -3.228 RESID 169 (Y): C 178.933 178.933 177.368 1.565 RESID 169 (Y): CA 62.795 62.795 61.978 0.817 RESID 169 (Y): CB 36.463 36.463 38.348 -1.885 RESID 169 (Y): H 8.588 8.588 8.817 -0.229 RESID 170 (K): N 121.137 121.137 119.622 1.515 RESID 170 (K): C 179.460 179.460 179.051 0.409 RESID 170 (K): CA 59.469 59.469 59.330 0.140 RESID 170 (K): CB 31.416 31.416 31.965 -0.549 RESID 170 (K): H 8.188 8.188 8.343 -0.155 RESID 171 (T): N 117.164 117.164 117.125 0.039 RESID 171 (T): C 175.757 175.757 176.107 -0.350 RESID 171 (T): CA 65.985 65.985 66.760 -0.775 RESID 171 (T): CB 67.866 67.866 68.891 -1.025 RESID 171 (T): H 7.593 7.593 7.802 -0.209 RESID 172 (L): N 122.652 122.652 121.815 0.837 RESID 172 (L): C 178.272 178.272 178.589 -0.317 RESID 172 (L): CA 57.093 57.093 57.679 -0.586 RESID 172 (L): CB 41.061 41.061 41.404 -0.343 RESID 172 (L): H 7.822 7.822 7.972 -0.150 RESID 173 (R): N 116.836 116.836 119.640 -2.804 RESID 173 (R): C 177.861 177.861 177.755 0.106 RESID 173 (R): CA 57.454 57.454 57.908 -0.454 RESID 173 (R): CB 28.836 28.836 29.467 -0.631 RESID 173 (R): H 7.868 7.868 7.952 -0.084 RESID 174 (A): N 122.072 122.072 119.520 2.552 RESID 174 (A): C 178.754 178.754 177.631 1.123 RESID 174 (A): CA 53.140 53.140 52.202 0.938 RESID 174 (A): CB 17.696 17.696 18.897 -1.201 RESID 174 (A): H 7.502 7.502 7.311 0.191 RESID 175 (E): N 118.608 118.608 118.942 -0.334 RESID 175 (E): CA 56.862 56.862 55.839 1.023 RESID 175 (E): CB 29.061 29.061 30.457 -1.396 RESID 175 (E): H 7.891 7.891 7.412 0.479 RESID 176 (Q): C 176.010 176.010 174.581 1.429 RESID 176 (Q): CA 55.871 55.871 55.276 0.595 RESID 176 (Q): CB 27.612 27.612 27.704 -0.092 RESID 177 (A): N 123.211 123.211 127.117 -3.906 RESID 177 (A): C 177.935 177.935 175.661 2.274 RESID 177 (A): CA 52.492 52.492 51.283 1.209 RESID 177 (A): CB 18.267 18.267 20.596 -2.329 RESID 177 (A): H 7.910 7.910 8.100 -0.190 RESID 178 (S): N 114.405 114.405 114.719 -0.314 RESID 178 (S): C 174.829 174.829 176.461 -1.632 RESID 178 (S): CA 57.818 57.818 58.379 -0.561 RESID 178 (S): CB 63.324 63.324 64.545 -1.221 RESID 178 (S): H 8.050 8.050 8.251 -0.201 RESID 179 (Q): N 121.601 121.601 123.719 -2.118 RESID 179 (Q): CA 56.477 56.477 58.632 -2.155 RESID 179 (Q): CB 28.612 28.612 28.680 -0.068 RESID 179 (Q): H 8.387 8.387 8.916 -0.529 RESID 182 (K): C 177.038 177.038 178.582 -1.544 RESID 183 (N): N 119.440 119.440 118.512 0.928 RESID 183 (N): C 175.535 175.535 177.129 -1.594 RESID 183 (N): CA 53.510 53.510 56.068 -2.558 RESID 183 (N): CB 38.063 38.063 38.219 -0.156 RESID 183 (N): H 8.361 8.361 8.291 0.070 RESID 184 (A): N 123.874 123.874 121.885 1.989 RESID 184 (A): C 178.395 178.395 179.594 -1.199 RESID 184 (A): CA 53.252 53.252 54.988 -1.736 RESID 184 (A): CB 18.013 18.013 18.111 -0.098 RESID 184 (A): H 8.113 8.113 7.709 0.404 RESID 185 (A): N 122.374 122.374 121.390 0.984 RESID 185 (A): C 179.011 179.011 179.564 -0.553 RESID 185 (A): CA 52.991 52.991 55.478 -2.487 RESID 185 (A): CB 17.509 17.509 18.451 -0.942 RESID 185 (A): H 8.228 8.228 7.885 0.343 RESID 186 (T): N 114.868 114.868 113.549 1.319 RESID 186 (T): C 175.524 175.524 176.432 -0.908 RESID 186 (T): CA 64.805 64.805 66.895 -2.090 RESID 186 (T): CB 68.599 68.599 69.130 -0.532 RESID 186 (T): H 8.065 8.065 7.944 0.121 RESID 187 (E): N 120.429 120.429 118.591 1.838 RESID 187 (E): C 177.966 177.966 177.456 0.510 RESID 187 (E): CA 59.121 59.121 58.714 0.407 RESID 187 (E): CB 28.388 28.388 30.255 -1.867 RESID 187 (E): H 8.501 8.501 8.035 0.466 RESID 188 (T): N 113.138 113.138 113.598 -0.460 RESID 188 (T): C 176.432 176.432 175.638 0.794 RESID 188 (T): CA 64.518 64.518 63.530 0.988 RESID 188 (T): CB 68.412 68.412 70.025 -1.613 RESID 188 (T): H 7.655 7.655 8.177 -0.522 RESID 189 (L): N 123.675 123.675 125.103 -1.428 RESID 189 (L): C 177.464 177.464 178.019 -0.555 RESID 189 (L): CA 57.020 57.020 57.689 -0.669 RESID 189 (L): CB 41.061 41.061 41.291 -0.230 RESID 189 (L): H 7.774 7.774 7.911 -0.137 RESID 190 (L): N 119.986 119.986 119.884 0.102 RESID 190 (L): C 180.380 180.380 177.708 2.672 RESID 190 (L): CA 57.020 57.020 57.459 -0.439 RESID 190 (L): CB 40.622 40.622 41.163 -0.541 RESID 190 (L): H 7.555 7.555 7.675 -0.120 RESID 191 (V): N 117.204 117.204 115.028 2.176 RESID 191 (V): C 177.419 177.419 178.979 -1.560 RESID 191 (V): CA 65.633 65.633 65.534 0.099 RESID 191 (V): CB 30.956 30.956 31.455 -0.499 RESID 191 (V): H 7.362 7.362 7.460 -0.098 RESID 192 (Q): N 117.410 117.410 120.112 -2.702 RESID 192 (Q): C 177.688 177.688 177.217 0.471 RESID 192 (Q): CA 58.390 58.390 58.577 -0.187 RESID 192 (Q): CB 27.993 27.993 28.667 -0.674 RESID 192 (Q): H 7.833 7.833 8.458 -0.625 RESID 193 (N): N 115.828 115.828 115.426 0.402 RESID 193 (N): C 174.885 174.885 173.969 0.916 RESID 193 (N): CA 52.412 52.412 53.121 -0.709 RESID 193 (N): CB 37.762 37.762 39.817 -2.055 RESID 193 (N): H 7.754 7.754 8.252 -0.498 RESID 194 (A): N 124.973 124.973 122.469 2.504 RESID 194 (A): C 175.707 175.707 177.031 -1.324 RESID 194 (A): CA 51.299 51.299 51.978 -0.679 RESID 194 (A): CB 17.899 17.899 19.655 -1.756 RESID 194 (A): H 7.223 7.223 7.464 -0.241 RESID 195 (N): N 119.681 119.681 119.581 0.100 RESID 195 (N): C 172.979 172.979 175.297 -2.318 RESID 195 (N): CA 50.977 50.977 51.857 -0.880 RESID 195 (N): CB 34.826 34.826 37.150 -2.324 RESID 195 (N): H 8.998 8.998 8.174 0.824 RESID 196 (P): C 178.957 178.957 178.263 0.694 RESID 196 (P): CA 66.313 66.313 66.367 -0.054 RESID 196 (P): CB 31.188 31.188 31.758 -0.570 RESID 197 (D): N 115.972 115.972 116.577 -0.605 RESID 197 (D): C 179.114 179.114 178.186 0.928 RESID 197 (D): CA 56.882 56.882 56.410 0.472 RESID 197 (D): CB 40.323 40.323 40.736 -0.413 RESID 197 (D): H 7.626 7.626 8.491 -0.865 RESID 198 (C): N 116.920 116.920 119.645 -2.725 RESID 198 (C): C 176.548 176.548 176.290 0.258 RESID 198 (C): CA 63.112 63.112 60.960 2.152 RESID 198 (C): CB 27.065 27.065 27.545 -0.480 RESID 198 (C): H 8.484 8.484 9.015 -0.531 RESID 199 (K): N 122.047 122.047 120.890 1.157 RESID 199 (K): C 178.115 178.115 178.620 -0.505 RESID 199 (K): CA 60.964 60.964 60.178 0.786 RESID 199 (K): CB 31.374 31.374 32.208 -0.834 RESID 199 (K): H 9.403 9.403 8.500 0.903 RESID 200 (T): N 113.368 113.368 114.956 -1.588 RESID 200 (T): C 176.421 176.421 176.575 -0.154 RESID 200 (T): CA 66.219 66.219 66.342 -0.123 RESID 200 (T): CB 68.305 68.305 68.550 -0.245 RESID 200 (T): H 7.513 7.513 7.566 -0.053 RESID 201 (I): N 122.754 122.754 120.788 1.966 RESID 201 (I): C 178.422 178.422 178.257 0.165 RESID 201 (I): CA 63.967 63.967 64.164 -0.197 RESID 201 (I): CB 37.242 37.242 37.844 -0.602 RESID 201 (I): H 6.717 6.717 7.096 -0.379 RESID 202 (L): N 119.172 119.172 120.380 -1.208 RESID 202 (L): C 180.658 180.658 179.057 1.601 RESID 202 (L): CA 57.088 57.088 57.703 -0.614 RESID 202 (L): CB 40.987 40.987 41.442 -0.455 RESID 202 (L): H 8.393 8.393 8.478 -0.085 RESID 203 (K): N 119.364 119.364 119.334 0.030 RESID 203 (K): C 178.347 178.347 176.959 1.388 RESID 203 (K): CA 58.297 58.297 57.318 0.979 RESID 203 (K): CB 30.704 30.704 32.156 -1.452 RESID 203 (K): H 8.407 8.407 8.452 -0.045 RESID 204 (A): N 120.509 120.509 120.982 -0.473 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.929 52.929 51.730 1.199 RESID 204 (A): CB 17.493 17.493 19.226 -1.733 RESID 204 (A): H 7.076 7.076 7.409 -0.333 RESID 205 (L): N 118.566 118.566 119.951 -1.385 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.067 1.823 RESID 205 (L): CB 41.396 41.396 42.705 -1.309 RESID 205 (L): H 7.325 7.325 7.192 0.133 RESID 206 (G): N 104.977 104.977 107.512 -2.535 RESID 206 (G): C 171.732 171.732 174.984 -3.252 RESID 206 (G): CA 43.912 43.912 44.142 -0.231 RESID 206 (G): H 7.392 7.392 8.461 -1.069 RESID 207 (P): C 178.103 178.103 177.610 0.493 RESID 207 (P): CA 63.017 63.017 63.946 -0.929 RESID 207 (P): CB 30.945 30.945 32.110 -1.165 RESID 208 (G): N 109.990 109.990 106.783 3.207 RESID 208 (G): C 174.548 174.548 173.963 0.585 RESID 208 (G): CA 44.911 44.911 44.157 0.754 RESID 208 (G): H 8.660 8.660 8.087 0.573 RESID 209 (A): N 123.671 123.671 124.748 -1.077 RESID 209 (A): C 177.737 177.737 178.093 -0.356 RESID 209 (A): CA 52.003 52.003 52.456 -0.454 RESID 209 (A): CB 18.649 18.649 19.322 -0.673 RESID 209 (A): H 7.060 7.060 7.687 -0.627 RESID 210 (T): N 113.573 113.573 115.422 -1.849 RESID 210 (T): C 175.876 175.876 176.301 -0.425 RESID 210 (T): CA 59.969 59.969 60.552 -0.583 RESID 210 (T): CB 70.921 70.921 70.630 0.291 RESID 210 (T): H 8.509 8.509 8.105 0.404 RESID 211 (L): N 122.818 122.818 123.885 -1.067 RESID 211 (L): C 179.156 179.156 179.185 -0.029 RESID 211 (L): CA 57.717 57.717 58.580 -0.863 RESID 211 (L): CB 40.094 40.094 41.567 -1.473 RESID 211 (L): H 8.808 8.808 8.736 0.072 RESID 212 (E): N 117.954 117.954 119.209 -1.255 RESID 212 (E): C 179.562 179.562 178.710 0.852 RESID 212 (E): CA 59.912 59.912 59.736 0.176 RESID 212 (E): CB 28.175 28.175 29.206 -1.032 RESID 212 (E): H 8.486 8.486 8.713 -0.227 RESID 213 (E): N 120.923 120.923 120.083 0.840 RESID 213 (E): C 180.145 180.145 178.839 1.306 RESID 213 (E): CA 59.008 59.008 59.238 -0.230 RESID 213 (E): CB 28.702 28.702 29.498 -0.796 RESID 213 (E): H 7.686 7.686 7.563 0.123 RESID 214 (M): N 120.367 120.367 119.039 1.328 RESID 214 (M): C 177.479 177.479 178.512 -1.033 RESID 214 (M): CA 59.799 59.799 59.674 0.125 RESID 214 (M): CB 32.189 32.189 32.661 -0.472 RESID 214 (M): H 8.438 8.438 8.432 0.006 RESID 215 (M): N 117.265 117.265 119.313 -2.048 RESID 215 (M): C 179.727 179.727 178.176 1.551 RESID 215 (M): CA 58.940 58.940 58.497 0.443 RESID 215 (M): CB 31.807 31.807 32.075 -0.268 RESID 215 (M): H 8.680 8.680 8.412 0.268 RESID 216 (T): N 117.065 117.065 114.827 2.238 RESID 216 (T): C 176.723 176.723 177.262 -0.539 RESID 216 (T): CA 66.075 66.075 66.573 -0.498 RESID 216 (T): CB 68.120 68.120 68.622 -0.502 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.711 -1.427 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.445 -0.017 RESID 217 (A): CB 18.026 18.026 18.582 -0.556 RESID 217 (A): H 7.900 7.900 8.232 -0.332 RESID 218 (C): N 111.318 111.318 116.268 -4.950 RESID 218 (C): C 175.569 175.569 173.912 1.657 RESID 218 (C): CA 59.945 59.945 58.440 1.505 RESID 218 (C): CB 27.627 27.627 28.078 -0.451 RESID 218 (C): H 7.318 7.318 7.691 -0.373 RESID 219 (Q): N 122.549 122.549 121.461 1.088 RESID 219 (Q): C 176.515 176.515 176.342 0.173 RESID 219 (Q): CA 57.863 57.863 57.271 0.592 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.437 7.437 7.394 0.043 RESID 220 (G): N 110.115 110.115 113.286 -3.171 RESID 220 (G): C 174.546 174.546 173.830 0.716 RESID 220 (G): CA 44.931 44.931 45.400 -0.469 RESID 220 (G): H 8.555 8.555 8.647 -0.092 N HA C CA CB H RESID 3 (V): -1.038 ----- 0.095 -1.267 -2.684 -0.150 RESID 4 (Q): -1.355 ----- 1.275 -0.128 -0.742 -0.241 RESID 5 (N): 1.803 ----- -0.269 -2.858 -1.450 0.060 RESID 6 (L): -4.567 ----- 0.722 -0.222 -1.683 -0.552 RESID 7 (Q): -1.539 ----- 0.154 0.389 -1.200 -0.899 RESID 8 (G): 2.137 ----- 0.322 -0.064 ----- 0.464 RESID 9 (Q): 1.369 ----- -0.383 -1.207 -0.470 -0.145 RESID 10 (M): -1.401 ----- -0.687 -0.025 -0.591 -0.191 RESID 11 (V): 0.141 ----- -0.051 0.193 -0.435 0.131 RESID 12 (H): 2.418 ----- ----- 2.757 1.336 1.093 RESID 13 (Q): 2.100 ----- -0.914 -0.698 0.979 -0.302 RESID 14 (A): -1.766 ----- 0.163 -0.565 -1.541 -0.106 RESID 15 (I): 0.315 ----- -2.093 0.003 -0.333 -0.206 RESID 16 (S): 1.873 ----- -0.236 -0.816 -1.187 -0.041 RESID 17 (P): ----- ----- 0.679 -0.329 -0.635 ----- RESID 18 (R): -0.759 ----- 1.351 -1.028 -1.196 0.222 RESID 19 (T): 2.167 ----- -0.918 -0.936 -0.644 0.267 RESID 20 (L): -0.308 ----- -0.247 -0.409 -1.063 -0.603 RESID 21 (N): -1.011 ----- 0.145 -0.480 -0.695 0.212 RESID 22 (A): -0.813 ----- ----- -0.733 -0.710 -0.266 RESID 23 (W): ----- ----- -2.199 -2.051 -0.515 ----- RESID 24 (V): -1.104 ----- 0.789 0.379 -0.838 0.034 RESID 25 (K): -2.946 ----- 0.156 -1.397 -1.512 0.189 RESID 26 (V): ----- ----- -0.538 -1.058 ----- ----- RESID 27 (V): 1.761 ----- 1.223 -0.712 -0.798 -0.123 RESID 28 (E): 1.049 ----- -0.742 -0.652 -0.510 0.652 RESID 29 (E): -2.575 ----- -0.510 0.153 -0.330 -0.033 RESID 30 (K): -4.347 ----- 1.014 0.925 1.390 -0.044 RESID 31 (A): -0.079 ----- -3.047 -1.861 -1.834 0.286 RESID 32 (F): -2.932 ----- 0.227 1.480 -1.444 -1.073 RESID 33 (S): -4.081 ----- -0.887 -1.549 -0.548 -0.517 RESID 34 (P): ----- ----- 0.075 0.417 -0.983 ----- RESID 35 (E): -1.290 ----- -1.378 -0.659 -0.216 -0.353 RESID 36 (V): -2.592 ----- -0.808 -1.548 -1.041 0.217 RESID 37 (I): -0.872 ----- 0.405 0.180 -1.516 -0.094 RESID 38 (P): ----- ----- 1.138 -0.983 -1.949 ----- RESID 39 (M): -0.176 ----- -1.001 0.062 -0.659 -0.509 RESID 40 (F): -0.167 ----- 1.513 -0.506 -1.337 -0.250 RESID 41 (S): -1.353 ----- -0.775 0.564 ----- 0.200 RESID 42 (A): -2.806 ----- 0.057 -0.292 -1.148 0.137 RESID 44 (S): -1.024 ----- 0.607 -0.211 0.207 -0.497 RESID 45 (E): 2.686 ----- 0.849 0.417 -0.785 -0.235 RESID 46 (G): 5.010 ----- 0.394 0.230 ----- 0.606 RESID 47 (A): -4.281 ----- 1.207 0.727 -0.045 -0.027 RESID 48 (T): -6.070 ----- 0.036 0.065 0.189 0.754 RESID 49 (P): ----- ----- -1.647 0.578 -1.911 ----- RESID 50 (Q): -0.837 ----- 1.100 0.509 -0.265 0.116 RESID 51 (D): 0.500 ----- -0.773 0.030 0.124 0.324 RESID 52 (L): 0.482 ----- -0.036 -0.394 -2.287 -0.275 RESID 53 (N): 0.924 ----- 0.604 -0.085 -1.617 0.224 RESID 54 (T): 2.060 ----- 0.328 -0.034 -0.960 0.364 RESID 55 (M): -0.080 ----- 0.770 1.385 -0.003 -0.042 RESID 56 (L): 0.530 ----- -0.488 -0.617 -1.280 0.529 RESID 57 (N): -2.111 ----- -1.065 -1.236 -0.490 -0.294 RESID 58 (T): -3.781 ----- -0.755 -1.901 -0.154 -0.261 RESID 59 (V): 5.643 ----- -0.767 2.277 -1.103 -0.126 RESID 60 (G): 2.716 ----- -0.811 -2.302 ----- 0.723 RESID 61 (G): 0.629 ----- -1.429 -0.843 ----- -0.062 RESID 62 (H): -3.892 ----- ----- 0.670 -0.241 0.660 RESID 63 (Q): -4.747 ----- 1.785 0.607 -0.941 0.223 RESID 64 (A): -1.025 ----- 1.890 -0.513 -1.172 -0.020 RESID 65 (A): 1.167 ----- 0.064 -0.374 -0.907 0.136 RESID 66 (M): -2.540 ----- 1.085 -2.095 -2.343 -0.151 RESID 67 (Q): 2.175 ----- -0.278 -0.433 -1.454 -0.040 RESID 68 (M): 0.743 ----- 0.603 -1.006 -0.930 -0.169 RESID 69 (L): 3.393 ----- -0.344 0.552 -0.528 -0.106 RESID 70 (K): -0.777 ----- 0.288 -0.729 -1.500 -0.046 RESID 71 (E): 0.908 ----- 0.207 -0.290 -1.182 0.199 RESID 72 (T): 0.625 ----- -0.407 -0.399 -0.622 0.100 RESID 73 (I): 0.098 ----- -0.863 -0.369 -0.843 -0.323 RESID 74 (N): -0.779 ----- 0.918 -0.522 -0.767 -0.440 RESID 75 (E): 1.324 ----- 0.754 -0.285 -1.010 0.004 RESID 76 (E): 1.616 ----- 0.847 -0.734 -2.329 -0.036 RESID 77 (A): 2.859 ----- -0.293 -0.541 -1.459 0.274 RESID 78 (A): -1.063 ----- 2.086 -0.504 -1.487 -0.234 RESID 79 (E): 1.746 ----- 0.142 -0.719 -1.697 0.098 RESID 80 (W): -0.792 ----- 1.589 0.420 -0.843 -0.346 RESID 81 (D): 1.608 ----- 0.001 -0.143 -0.957 0.020 RESID 82 (R): 1.660 ----- -0.120 0.111 -0.689 0.435 RESID 83 (L): -1.124 ----- -0.807 -1.871 -0.867 -0.218 RESID 84 (H): 2.023 ----- ----- 0.168 -3.284 -0.251 RESID 85 (P): ----- ----- 0.233 -0.011 -1.373 ----- RESID 86 (V): -0.848 ----- -0.029 -1.822 -0.374 -0.168 RESID 87 (H): 1.179 ----- ----- 0.049 -2.258 0.071 RESID 88 (A): -2.094 ----- -0.478 -0.627 -0.525 -0.088 RESID 89 (G): 0.525 ----- -1.591 -0.159 ----- 0.855 RESID 90 (P): ----- ----- 0.831 -0.122 -1.274 ----- RESID 91 (I): 0.781 ----- -0.532 0.828 0.055 0.103 RESID 92 (A): 0.156 ----- -1.800 -1.066 -1.505 -0.633 RESID 93 (P): ----- ----- 0.923 -1.021 -1.238 ----- RESID 94 (G): 8.055 ----- 0.498 0.000 ----- 0.383 RESID 95 (Q): 1.320 ----- 0.424 -0.369 -2.647 -0.091 RESID 96 (M): 1.080 ----- 0.834 -0.327 -1.209 0.037 RESID 97 (R): -2.927 ----- -0.872 -1.601 -1.899 0.052 RESID 98 (E): -2.020 ----- -0.550 -1.359 -0.931 -0.067 RESID 99 (P): ----- ----- 0.751 0.067 ----- ----- RESID 100 (R): 1.428 ----- 0.055 -2.694 -2.427 1.142 RESID 101 (G): 8.656 ----- 0.026 0.455 ----- 2.352 RESID 102 (S): -0.825 ----- 0.716 -1.476 -1.409 0.568 RESID 103 (D): 0.143 ----- 1.942 -0.683 0.188 -0.142 RESID 104 (I): 7.065 ----- -3.805 1.288 -1.720 -0.092 RESID 105 (A): -5.712 ----- -0.325 -1.543 -1.553 -0.656 RESID 106 (G): -4.321 ----- -1.764 -0.820 ----- -0.362 RESID 107 (T): -1.848 ----- 1.436 -1.361 -0.878 0.164 RESID 108 (T): -8.986 ----- 0.192 -1.813 -0.750 -0.473 RESID 109 (S): -3.189 ----- 0.986 -2.927 0.792 -0.722 RESID 110 (T): -0.880 ----- 0.270 -0.898 -0.212 0.634 RESID 111 (L): -0.828 ----- -0.501 -1.513 -1.396 -0.061 RESID 112 (Q): -0.547 ----- 1.006 -0.074 -0.861 -0.542 RESID 113 (E): 1.520 ----- -1.332 -0.513 -0.656 -0.031 RESID 114 (Q): -1.386 ----- -0.535 0.201 -1.973 -0.276 RESID 115 (I): -1.666 ----- 1.375 0.271 -0.481 -0.071 RESID 116 (G): 3.325 ----- 0.412 -0.079 ----- -0.012 RESID 117 (W): 0.642 ----- 0.340 3.327 -2.837 0.458 RESID 118 (M): -1.035 ----- 0.188 0.493 0.852 0.150 RESID 119 (T): -2.434 ----- -1.201 -0.794 -0.016 0.011 RESID 120 (H): 0.769 ----- ----- -0.301 -3.167 -0.554 RESID 121 (N): -0.938 ----- -1.002 -2.679 0.007 -0.373 RESID 123 (P): ----- ----- 1.521 0.436 -0.464 ----- RESID 124 (I): 0.862 ----- 1.519 1.521 -0.793 -0.443 RESID 125 (P): ----- ----- -0.278 0.253 -2.128 ----- RESID 126 (V): -2.056 ----- -0.519 -0.513 -0.719 0.878 RESID 127 (G): -2.368 ----- -0.810 -0.480 ----- -0.779 RESID 128 (E): -0.379 ----- 0.775 -1.169 -1.051 -0.080 RESID 129 (I): 1.436 ----- -1.142 -0.153 -0.517 0.065 RESID 130 (Y): -2.276 ----- 1.152 -4.670 -1.957 -0.469 RESID 131 (K): -2.663 ----- -0.850 0.248 -1.118 0.082 RESID 132 (R): -1.600 ----- 0.432 -0.140 -1.627 -0.336 RESID 133 (W): 3.666 ----- -0.527 -0.855 -0.130 0.300 RESID 134 (I): -0.365 ----- -0.054 -0.815 -0.557 0.448 RESID 135 (I): 1.539 ----- 0.375 0.375 -1.102 0.597 RESID 136 (L): 1.993 ----- 1.829 0.318 -1.097 -0.023 RESID 137 (G): 1.541 ----- -0.578 -0.043 ----- 0.110 RESID 138 (L): 0.786 ----- 0.260 -0.251 -0.510 1.067 RESID 139 (N): 0.295 ----- 0.367 -0.254 0.011 0.260 RESID 140 (K): -0.886 ----- -0.135 0.205 -0.778 -0.045 RESID 141 (I): 0.964 ----- 0.032 -0.436 -0.798 -0.079 RESID 142 (V): 0.149 ----- 1.149 -0.604 -0.805 0.289 RESID 143 (R): -1.113 ----- 0.002 0.148 -0.924 -0.573 RESID 144 (M): -0.565 ----- -0.332 -0.457 -1.405 0.051 RESID 145 (Y): -0.795 ----- 1.709 -0.400 1.638 -0.001 RESID 146 (S): 5.276 ----- ----- 0.199 -2.839 0.213 RESID 147 (P): ----- ----- 0.980 0.379 -1.299 ----- RESID 148 (T): 1.176 ----- -0.463 -2.624 -0.196 -0.199 RESID 149 (S): 5.038 ----- 2.701 -0.351 -1.389 0.614 RESID 150 (I): 6.625 ----- -0.763 -0.997 0.972 -0.243 RESID 151 (L): -1.243 ----- 0.342 -0.991 -0.832 -0.401 RESID 152 (D): 0.659 ----- 0.399 0.312 1.360 -0.837 RESID 153 (I): -0.877 ----- -1.476 -1.306 -1.299 0.092 RESID 154 (R): -2.020 ----- 0.639 -0.259 -0.988 0.239 RESID 155 (Q): 2.799 ----- 1.661 -0.344 -2.788 0.081 RESID 156 (G): 4.174 ----- -1.545 1.594 ----- 1.283 RESID 157 (P): ----- ----- -0.184 0.582 -2.305 ----- RESID 158 (K): -0.101 ----- -0.076 -1.506 -1.569 0.496 RESID 159 (E): 4.127 ----- -0.272 -0.507 0.732 -0.614 RESID 160 (P): ----- ----- 0.495 -0.180 -0.571 ----- RESID 161 (F): 3.429 ----- -0.108 0.123 -1.306 0.232 RESID 162 (R): -1.376 ----- 0.111 0.143 -0.038 0.494 RESID 163 (D): -1.567 ----- 0.142 -0.201 -1.236 -0.858 RESID 164 (Y): 2.578 ----- -1.093 -2.438 -0.771 -0.065 RESID 165 (V): 1.439 ----- -0.229 -1.060 -0.329 0.184 RESID 166 (D): -1.475 ----- 0.014 -0.267 0.166 -0.370 RESID 167 (R): -0.688 ----- 0.546 -0.034 -0.467 -0.085 RESID 168 (F): 4.370 ----- 0.108 0.122 -0.288 0.400 RESID 169 (Y): -3.228 ----- 1.565 0.817 -1.885 -0.229 RESID 170 (K): 1.515 ----- 0.409 0.140 -0.549 -0.155 RESID 171 (T): 0.039 ----- -0.350 -0.775 -1.025 -0.209 RESID 172 (L): 0.837 ----- -0.317 -0.586 -0.343 -0.150 RESID 173 (R): -2.804 ----- 0.106 -0.454 -0.631 -0.084 RESID 174 (A): 2.552 ----- 1.123 0.938 -1.201 0.191 RESID 175 (E): -0.334 ----- ----- 1.023 -1.396 0.479 RESID 176 (Q): ----- ----- 1.429 0.595 -0.092 ----- RESID 177 (A): -3.906 ----- 2.274 1.209 -2.329 -0.190 RESID 178 (S): -0.314 ----- -1.632 -0.561 -1.221 -0.201 RESID 179 (Q): -2.118 ----- ----- -2.155 -0.068 -0.529 RESID 182 (K): ----- ----- -1.544 ----- ----- ----- RESID 183 (N): 0.928 ----- -1.594 -2.558 -0.156 0.070 RESID 184 (A): 1.989 ----- -1.199 -1.736 -0.098 0.404 RESID 185 (A): 0.984 ----- -0.553 -2.487 -0.942 0.343 RESID 186 (T): 1.319 ----- -0.908 -2.090 -0.532 0.121 RESID 187 (E): 1.838 ----- 0.510 0.407 -1.867 0.466 RESID 188 (T): -0.460 ----- 0.794 0.988 -1.613 -0.522 RESID 189 (L): -1.428 ----- -0.555 -0.669 -0.230 -0.137 RESID 190 (L): 0.102 ----- 2.672 -0.439 -0.541 -0.120 RESID 191 (V): 2.176 ----- -1.560 0.099 -0.499 -0.098 RESID 192 (Q): -2.702 ----- 0.471 -0.187 -0.674 -0.625 RESID 193 (N): 0.402 ----- 0.916 -0.709 -2.055 -0.498 RESID 194 (A): 2.504 ----- -1.324 -0.679 -1.756 -0.241 RESID 195 (N): 0.100 ----- -2.318 -0.880 -2.324 0.824 RESID 196 (P): ----- ----- 0.694 -0.054 -0.570 ----- RESID 197 (D): -0.605 ----- 0.928 0.472 -0.413 -0.865 RESID 198 (C): -2.725 ----- 0.258 2.152 -0.480 -0.531 RESID 199 (K): 1.157 ----- -0.505 0.786 -0.834 0.903 RESID 200 (T): -1.588 ----- -0.154 -0.123 -0.245 -0.053 RESID 201 (I): 1.966 ----- 0.165 -0.197 -0.602 -0.379 RESID 202 (L): -1.208 ----- 1.601 -0.614 -0.455 -0.085 RESID 203 (K): 0.030 ----- 1.388 0.979 -1.452 -0.045 RESID 204 (A): -0.473 ----- 1.223 1.199 -1.733 -0.333 RESID 205 (L): -1.385 ----- 0.659 1.823 -1.309 0.133 RESID 206 (G): -2.535 ----- -3.252 -0.231 ----- -1.069 RESID 207 (P): ----- ----- 0.493 -0.929 -1.165 ----- RESID 208 (G): 3.207 ----- 0.585 0.754 ----- 0.573 RESID 209 (A): -1.077 ----- -0.356 -0.454 -0.673 -0.627 RESID 210 (T): -1.849 ----- -0.425 -0.583 0.291 0.404 RESID 211 (L): -1.067 ----- -0.029 -0.863 -1.473 0.072 RESID 212 (E): -1.255 ----- 0.852 0.176 -1.032 -0.227 RESID 213 (E): 0.840 ----- 1.306 -0.230 -0.796 0.123 RESID 214 (M): 1.328 ----- -1.033 0.125 -0.472 0.006 RESID 215 (M): -2.048 ----- 1.551 0.443 -0.268 0.268 RESID 216 (T): 2.238 ----- -0.539 -0.498 -0.502 0.255 RESID 217 (A): -1.427 ----- 0.971 -0.017 -0.556 -0.332 RESID 218 (C): -4.950 ----- 1.657 1.505 -0.451 -0.373 RESID 219 (Q): 1.088 ----- 0.173 0.592 -1.242 0.043 RESID 220 (G): -3.171 ----- 0.716 -0.469 ----- -0.092 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 196 Average Difference: 0.012 +/- 2.510 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 206 Average Difference: -0.068 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 214 Average Difference: 0.335 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 196 Average Difference: 0.927 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 196 Average Difference: -0.000 +/- 0.446 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.195 4.596 RESID 2 (I): C 175.063 175.063 174.690 0.373 RESID 2 (I): CA 60.065 60.065 59.827 0.238 RESID 2 (I): CB 36.867 36.867 41.168 -4.301 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.614 -0.260 RESID 3 (V): C 173.617 173.617 173.997 -0.380 RESID 3 (V): CA 58.823 58.823 60.643 -1.820 RESID 3 (V): CB 34.329 34.329 36.566 -2.237 RESID 3 (V): H 8.860 8.860 9.042 -0.182 RESID 4 (Q): N 122.481 122.481 121.507 0.974 RESID 4 (Q): C 176.888 176.888 175.469 1.419 RESID 4 (Q): CA 54.550 54.550 54.172 0.378 RESID 4 (Q): CB 29.830 29.830 30.145 -0.315 RESID 4 (Q): H 8.296 8.296 8.455 -0.159 RESID 5 (N): N 124.947 124.947 121.313 3.634 RESID 5 (N): C 177.119 177.119 177.089 0.030 RESID 5 (N): CA 50.735 50.735 53.418 -2.683 RESID 5 (N): CB 38.044 38.044 39.009 -0.965 RESID 5 (N): H 8.826 8.826 8.864 -0.038 RESID 6 (L): N 119.183 119.183 122.709 -3.526 RESID 6 (L): C 178.117 178.117 176.787 1.330 RESID 6 (L): CA 56.988 56.988 57.218 -0.230 RESID 6 (L): CB 40.486 40.486 42.020 -1.534 RESID 6 (L): H 8.105 8.105 8.549 -0.444 RESID 7 (Q): N 116.388 116.388 117.989 -1.601 RESID 7 (Q): C 176.227 176.227 176.309 -0.082 RESID 7 (Q): CA 55.791 55.791 55.460 0.331 RESID 7 (Q): CB 27.704 27.704 28.067 -0.363 RESID 7 (Q): H 7.501 7.501 7.942 -0.441 RESID 8 (G): N 108.183 108.183 107.422 0.761 RESID 8 (G): C 174.173 174.173 174.148 0.025 RESID 8 (G): CA 45.064 45.064 45.094 -0.030 RESID 8 (G): H 8.026 8.026 7.554 0.472 RESID 9 (Q): N 120.487 120.487 119.464 1.023 RESID 9 (Q): C 175.131 175.131 175.612 -0.481 RESID 9 (Q): CA 53.886 53.886 54.987 -1.101 RESID 9 (Q): CB 28.735 28.735 29.244 -0.509 RESID 9 (Q): H 7.851 7.851 8.112 -0.261 RESID 10 (M): N 121.210 121.210 122.622 -1.412 RESID 10 (M): C 175.932 175.932 176.560 -0.628 RESID 10 (M): CA 53.785 53.785 54.078 -0.293 RESID 10 (M): CB 30.347 30.347 31.154 -0.807 RESID 10 (M): H 8.400 8.400 8.588 -0.188 RESID 11 (V): N 120.416 120.416 116.937 3.479 RESID 11 (V): C 174.205 174.205 174.214 -0.009 RESID 11 (V): CA 59.235 59.235 58.255 0.980 RESID 11 (V): CB 34.596 34.596 34.783 -0.187 RESID 11 (V): H 9.040 9.040 9.010 0.030 RESID 12 (H): N 121.909 121.909 119.153 2.756 RESID 12 (H): CA 56.870 56.870 54.148 2.721 RESID 12 (H): CB 31.668 31.668 30.287 1.381 RESID 12 (H): H 8.642 8.642 8.039 0.603 RESID 13 (Q): N 126.082 126.082 123.917 2.165 RESID 13 (Q): C 173.720 173.720 174.653 -0.933 RESID 13 (Q): CA 53.626 53.626 54.150 -0.524 RESID 13 (Q): CB 31.475 31.475 30.247 1.228 RESID 13 (Q): H 7.896 7.896 8.204 -0.308 RESID 14 (A): N 125.781 125.781 127.540 -1.759 RESID 14 (A): C 178.131 178.131 177.623 0.508 RESID 14 (A): CA 51.739 51.739 52.267 -0.528 RESID 14 (A): CB 18.009 18.009 19.652 -1.643 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.285 0.592 RESID 15 (I): C 174.650 174.650 175.538 -0.888 RESID 15 (I): CA 61.603 61.603 61.684 -0.081 RESID 15 (I): CB 37.613 37.613 38.897 -1.284 RESID 15 (I): H 8.202 8.202 8.508 -0.306 RESID 16 (S): N 123.697 123.697 124.756 -1.059 RESID 16 (S): C 174.298 174.298 174.047 0.251 RESID 16 (S): CA 55.836 55.836 56.936 -1.100 RESID 16 (S): CB 63.057 63.057 62.882 0.175 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.290 0.537 RESID 17 (P): CA 64.869 64.869 65.312 -0.443 RESID 17 (P): CB 31.142 31.142 31.941 -0.799 RESID 18 (R): N 116.504 116.504 116.872 -0.368 RESID 18 (R): C 179.351 179.351 178.660 0.691 RESID 18 (R): CA 58.833 58.833 59.244 -0.411 RESID 18 (R): CB 28.926 28.926 29.263 -0.337 RESID 18 (R): H 7.897 7.897 8.650 -0.753 RESID 19 (T): N 119.908 119.908 118.270 1.638 RESID 19 (T): C 175.817 175.817 176.459 -0.642 RESID 19 (T): CA 65.762 65.762 66.862 -1.100 RESID 19 (T): CB 67.762 67.762 68.403 -0.642 RESID 19 (T): H 7.618 7.618 7.328 0.290 RESID 20 (L): N 121.346 121.346 123.089 -1.743 RESID 20 (L): C 178.591 178.591 178.355 0.236 RESID 20 (L): CA 57.830 57.830 58.333 -0.503 RESID 20 (L): CB 40.426 40.426 41.816 -1.390 RESID 20 (L): H 7.956 7.956 8.510 -0.554 RESID 21 (N): N 116.331 116.331 117.647 -1.316 RESID 21 (N): C 177.526 177.526 177.652 -0.126 RESID 21 (N): CA 55.679 55.679 55.953 -0.274 RESID 21 (N): CB 37.657 37.657 38.155 -0.498 RESID 21 (N): H 8.517 8.517 8.349 0.168 RESID 22 (A): N 122.526 122.526 123.417 -0.891 RESID 22 (A): CA 54.428 54.428 55.197 -0.769 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.702 7.702 7.955 -0.253 RESID 23 (W): C 175.906 175.906 177.992 -2.086 RESID 23 (W): CA 58.122 58.122 59.953 -1.831 RESID 23 (W): CB 29.341 29.341 30.005 -0.664 RESID 24 (V): N 118.480 118.480 119.963 -1.483 RESID 24 (V): C 178.306 178.306 177.540 0.766 RESID 24 (V): CA 66.097 66.097 64.721 1.376 RESID 24 (V): CB 30.675 30.675 31.292 -0.617 RESID 24 (V): H 8.221 8.221 8.174 0.047 RESID 25 (K): N 118.035 118.035 120.679 -2.644 RESID 25 (K): C 178.704 178.704 178.696 0.008 RESID 25 (K): CA 58.386 58.386 59.320 -0.934 RESID 25 (K): CB 30.792 30.792 32.360 -1.568 RESID 25 (K): H 7.698 7.698 7.574 0.124 RESID 26 (V): C 177.469 177.469 178.042 -0.573 RESID 26 (V): CA 65.601 65.601 66.721 -1.119 RESID 27 (V): N 120.533 120.533 119.162 1.371 RESID 27 (V): C 179.017 179.017 178.100 0.917 RESID 27 (V): CA 65.302 65.302 66.143 -0.841 RESID 27 (V): CB 29.846 29.846 30.732 -0.886 RESID 27 (V): H 7.246 7.246 7.421 -0.175 RESID 28 (E): N 119.999 119.999 118.765 1.234 RESID 28 (E): C 178.548 178.548 179.328 -0.780 RESID 28 (E): CA 58.829 58.829 59.225 -0.396 RESID 28 (E): CB 28.996 28.996 29.450 -0.454 RESID 28 (E): H 8.163 8.163 7.563 0.600 RESID 29 (E): N 116.358 116.358 118.737 -2.379 RESID 29 (E): C 178.425 178.425 178.545 -0.120 RESID 29 (E): CA 58.042 58.042 57.996 0.046 RESID 29 (E): CB 29.953 29.953 30.156 -0.203 RESID 29 (E): H 8.002 8.002 8.040 -0.038 RESID 30 (K): N 115.943 115.943 120.072 -4.129 RESID 30 (K): C 176.723 176.723 175.998 0.725 RESID 30 (K): CA 54.979 54.979 53.876 1.103 RESID 30 (K): CB 31.428 31.428 30.224 1.204 RESID 30 (K): H 8.310 8.310 8.281 0.029 RESID 31 (A): N 123.665 123.665 123.347 0.318 RESID 31 (A): C 174.015 174.015 176.689 -2.674 RESID 31 (A): CA 52.642 52.642 54.439 -1.797 RESID 31 (A): CB 16.588 16.588 18.477 -1.889 RESID 31 (A): H 7.781 7.781 7.268 0.513 RESID 32 (F): N 113.862 113.862 116.859 -2.997 RESID 32 (F): C 174.661 174.661 174.466 0.195 RESID 32 (F): CA 57.609 57.609 55.999 1.610 RESID 32 (F): CB 36.578 36.578 38.094 -1.516 RESID 32 (F): H 7.179 7.179 8.003 -0.824 RESID 33 (S): N 114.864 114.864 117.702 -2.838 RESID 33 (S): C 173.330 173.330 174.577 -1.247 RESID 33 (S): CA 56.575 56.575 56.236 0.339 RESID 33 (S): CB 62.710 62.710 64.137 -1.427 RESID 33 (S): H 7.105 7.105 7.533 -0.428 RESID 34 (P): C 178.587 178.587 178.005 0.582 RESID 34 (P): CA 65.758 65.758 65.130 0.628 RESID 34 (P): CB 30.853 30.853 31.672 -0.819 RESID 35 (E): N 116.240 116.240 117.688 -1.448 RESID 35 (E): C 177.344 177.344 178.657 -1.313 RESID 35 (E): CA 58.325 58.325 58.716 -0.391 RESID 35 (E): CB 28.896 28.896 28.942 -0.045 RESID 35 (E): H 8.506 8.506 7.804 0.702 RESID 36 (V): N 117.206 117.206 119.895 -2.689 RESID 36 (V): C 176.812 176.812 177.731 -0.919 RESID 36 (V): CA 64.643 64.643 66.100 -1.457 RESID 36 (V): CB 30.708 30.708 31.691 -0.983 RESID 36 (V): H 8.179 8.179 7.938 0.241 RESID 37 (I): N 119.576 119.576 120.439 -0.863 RESID 37 (I): C 175.364 175.364 174.944 0.420 RESID 37 (I): CA 67.294 67.294 67.115 0.179 RESID 37 (I): CB 34.031 34.031 35.547 -1.516 RESID 37 (I): H 7.438 7.438 7.516 -0.078 RESID 38 (P): C 180.208 180.208 179.055 1.153 RESID 38 (P): CA 64.991 64.991 65.955 -0.964 RESID 38 (P): CB 29.647 29.647 31.582 -1.935 RESID 39 (M): N 116.413 116.413 116.584 -0.171 RESID 39 (M): C 177.328 177.328 178.337 -1.009 RESID 39 (M): CA 57.774 57.774 57.525 0.249 RESID 39 (M): CB 31.107 31.107 31.669 -0.562 RESID 39 (M): H 7.024 7.024 7.522 -0.498 RESID 40 (F): N 120.989 120.989 120.984 0.005 RESID 40 (F): C 178.739 178.739 177.077 1.662 RESID 40 (F): CA 61.458 61.458 61.625 -0.167 RESID 40 (F): CB 37.571 37.571 38.746 -1.175 RESID 40 (F): H 8.736 8.736 8.946 -0.210 RESID 41 (S): N 114.834 114.834 115.559 -0.725 RESID 41 (S): C 175.784 175.784 176.235 -0.451 RESID 41 (S): CA 61.979 61.979 61.284 0.695 RESID 41 (S): H 8.329 8.329 8.088 0.241 RESID 42 (A): N 122.458 122.458 124.048 -1.590 RESID 42 (A): C 180.324 180.324 180.083 0.241 RESID 42 (A): CA 54.372 54.372 54.546 -0.174 RESID 42 (A): CB 17.418 17.418 18.814 -1.397 RESID 42 (A): H 7.710 7.710 7.501 0.209 RESID 44 (S): N 109.668 109.668 110.503 -0.835 RESID 44 (S): C 174.789 174.789 173.447 1.342 RESID 44 (S): CA 57.032 57.032 57.830 -0.798 RESID 44 (S): CB 62.801 62.801 62.949 -0.148 RESID 44 (S): H 7.079 7.079 7.331 -0.252 RESID 45 (E): N 125.622 125.622 122.032 3.590 RESID 45 (E): C 178.227 178.227 177.044 1.183 RESID 45 (E): CA 57.752 57.752 57.865 -0.113 RESID 45 (E): CB 28.288 28.288 29.894 -1.606 RESID 45 (E): H 7.015 7.015 6.983 0.032 RESID 46 (G): N 115.828 115.828 111.765 4.063 RESID 46 (G): C 174.318 174.318 174.044 0.274 RESID 46 (G): CA 45.438 45.438 45.005 0.433 RESID 46 (G): H 9.212 9.212 8.447 0.765 RESID 47 (A): N 120.284 120.284 124.590 -4.306 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 51.988 0.711 RESID 47 (A): CB 19.291 19.291 19.334 -0.043 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.824 -6.375 RESID 48 (T): C 174.625 174.625 174.516 0.109 RESID 48 (T): CA 59.499 59.499 59.642 -0.143 RESID 48 (T): CB 68.913 68.913 68.659 0.254 RESID 48 (T): H 8.718 8.718 8.056 0.662 RESID 49 (P): C 176.943 176.943 178.505 -1.562 RESID 49 (P): CA 66.751 66.751 66.267 0.484 RESID 49 (P): CB 29.736 29.736 31.566 -1.830 RESID 50 (Q): N 116.424 116.424 117.271 -0.847 RESID 50 (Q): C 178.919 178.919 177.813 1.106 RESID 50 (Q): CA 59.693 59.693 58.998 0.695 RESID 50 (Q): CB 28.084 28.084 28.051 0.033 RESID 50 (Q): H 8.342 8.342 7.978 0.364 RESID 51 (D): N 120.826 120.826 120.520 0.306 RESID 51 (D): C 178.224 178.224 179.058 -0.834 RESID 51 (D): CA 57.228 57.228 57.275 -0.047 RESID 51 (D): CB 40.617 40.617 40.416 0.201 RESID 51 (D): H 7.919 7.919 7.631 0.288 RESID 52 (L): N 120.317 120.317 119.702 0.615 RESID 52 (L): C 178.982 178.982 178.838 0.144 RESID 52 (L): CA 57.690 57.690 58.089 -0.399 RESID 52 (L): CB 39.442 39.442 41.696 -2.254 RESID 52 (L): H 8.039 8.039 8.299 -0.260 RESID 53 (N): N 118.163 118.163 117.417 0.746 RESID 53 (N): C 178.149 178.149 177.423 0.726 RESID 53 (N): CA 56.040 56.040 56.624 -0.584 RESID 53 (N): CB 36.716 36.716 38.904 -2.188 RESID 53 (N): H 8.595 8.595 8.395 0.200 RESID 54 (T): N 120.183 120.183 118.093 2.090 RESID 54 (T): C 177.093 177.093 176.558 0.535 RESID 54 (T): CA 66.747 66.747 66.856 -0.109 RESID 54 (T): CB 67.605 67.605 68.633 -1.028 RESID 54 (T): H 8.362 8.362 8.063 0.299 RESID 55 (M): N 120.374 120.374 119.313 1.061 RESID 55 (M): C 179.477 179.477 178.877 0.600 RESID 55 (M): CA 59.922 59.922 58.014 1.908 RESID 55 (M): CB 32.091 32.091 31.769 0.322 RESID 55 (M): H 7.905 7.905 7.891 0.014 RESID 56 (L): N 121.034 121.034 119.863 1.171 RESID 56 (L): C 178.977 178.977 179.607 -0.630 RESID 56 (L): CA 57.690 57.690 57.452 0.238 RESID 56 (L): CB 40.223 40.223 41.432 -1.209 RESID 56 (L): H 8.525 8.525 8.041 0.484 RESID 57 (N): N 116.447 116.447 117.750 -1.303 RESID 57 (N): C 177.102 177.102 177.883 -0.781 RESID 57 (N): CA 54.773 54.773 55.966 -1.193 RESID 57 (N): CB 37.490 37.490 38.355 -0.865 RESID 57 (N): H 8.375 8.375 8.610 -0.235 RESID 58 (T): N 111.724 111.724 115.369 -3.645 RESID 58 (T): C 174.958 174.958 175.771 -0.813 RESID 58 (T): CA 63.653 63.653 65.791 -2.138 RESID 58 (T): CB 68.986 68.986 69.298 -0.312 RESID 58 (T): H 7.483 7.483 7.778 -0.295 RESID 59 (V): N 120.153 120.153 115.298 4.855 RESID 59 (V): C 175.994 175.994 176.545 -0.551 RESID 59 (V): CA 62.564 62.564 60.486 2.078 RESID 59 (V): CB 30.523 30.523 30.983 -0.460 RESID 59 (V): H 7.307 7.307 7.603 -0.296 RESID 60 (G): N 113.309 113.309 111.024 2.285 RESID 60 (G): C 174.472 174.472 175.215 -0.743 RESID 60 (G): CA 44.892 44.892 47.283 -2.391 RESID 60 (G): H 8.197 8.197 7.491 0.706 RESID 61 (G): N 108.981 108.981 107.939 1.042 RESID 61 (G): C 173.931 173.931 175.345 -1.414 RESID 61 (G): CA 44.938 44.938 45.851 -0.913 RESID 61 (G): H 8.205 8.205 8.261 -0.056 RESID 62 (H): N 119.423 119.423 123.213 -3.790 RESID 62 (H): CA 55.375 55.375 55.614 -0.239 RESID 62 (H): CB 28.338 28.338 27.892 0.446 RESID 62 (H): H 8.249 8.249 7.616 0.633 RESID 63 (Q): N 120.112 120.112 124.358 -4.246 RESID 63 (Q): C 178.619 178.619 176.966 1.653 RESID 63 (Q): CA 60.016 60.016 59.268 0.748 RESID 63 (Q): CB 27.470 27.470 28.629 -1.159 RESID 63 (Q): H 8.312 8.312 7.986 0.326 RESID 64 (A): N 122.070 122.070 123.548 -1.478 RESID 64 (A): C 180.645 180.645 179.061 1.584 RESID 64 (A): CA 54.363 54.363 54.550 -0.187 RESID 64 (A): CB 16.830 16.830 17.954 -1.124 RESID 64 (A): H 8.646 8.646 8.474 0.172 RESID 65 (A): N 122.101 122.101 120.527 1.574 RESID 65 (A): C 179.165 179.165 178.930 0.235 RESID 65 (A): CA 54.323 54.323 54.792 -0.469 RESID 65 (A): CB 17.403 17.403 18.398 -0.995 RESID 65 (A): H 7.938 7.938 8.018 -0.080 RESID 66 (M): N 115.922 115.922 118.988 -3.066 RESID 66 (M): C 179.437 179.437 178.074 1.363 RESID 66 (M): CA 56.210 56.210 59.026 -2.816 RESID 66 (M): CB 29.680 29.680 32.592 -2.912 RESID 66 (M): H 8.328 8.328 8.520 -0.192 RESID 67 (Q): N 120.598 120.598 119.599 0.999 RESID 67 (Q): C 178.374 178.374 178.458 -0.084 RESID 67 (Q): CA 58.420 58.420 59.162 -0.742 RESID 67 (Q): CB 26.882 26.882 28.666 -1.784 RESID 67 (Q): H 8.174 8.174 8.153 0.021 RESID 68 (M): N 119.693 119.693 118.258 1.435 RESID 68 (M): C 179.669 179.669 179.051 0.618 RESID 68 (M): CA 58.406 58.406 57.548 0.858 RESID 68 (M): CB 31.717 31.717 32.015 -0.298 RESID 68 (M): H 7.557 7.557 7.735 -0.178 RESID 69 (L): N 123.248 123.248 120.022 3.226 RESID 69 (L): C 178.454 178.454 178.938 -0.484 RESID 69 (L): CA 58.521 58.521 58.031 0.490 RESID 69 (L): CB 40.712 40.712 41.161 -0.449 RESID 69 (L): H 8.287 8.287 8.486 -0.199 RESID 70 (K): N 119.528 119.528 120.413 -0.885 RESID 70 (K): C 178.891 178.891 178.698 0.193 RESID 70 (K): CA 59.369 59.369 60.352 -0.983 RESID 70 (K): CB 30.800 30.800 32.316 -1.516 RESID 70 (K): H 8.306 8.306 8.394 -0.088 RESID 71 (E): N 119.059 119.059 117.959 1.100 RESID 71 (E): C 179.464 179.464 179.334 0.130 RESID 71 (E): CA 59.103 59.103 59.389 -0.286 RESID 71 (E): CB 28.395 28.395 29.554 -1.159 RESID 71 (E): H 8.163 8.163 7.960 0.203 RESID 72 (T): N 117.976 117.976 117.107 0.869 RESID 72 (T): C 175.916 175.916 176.291 -0.375 RESID 72 (T): CA 66.907 66.907 66.998 -0.091 RESID 72 (T): CB 68.163 68.163 68.475 -0.312 RESID 72 (T): H 7.794 7.794 7.752 0.042 RESID 73 (I): N 122.293 122.293 121.515 0.778 RESID 73 (I): C 176.844 176.844 177.471 -0.627 RESID 73 (I): CA 65.347 65.347 64.974 0.373 RESID 73 (I): CB 37.020 37.020 37.919 -0.899 RESID 73 (I): H 8.260 8.260 8.530 -0.270 RESID 74 (N): N 116.956 116.956 117.728 -0.772 RESID 74 (N): C 178.642 178.642 177.525 1.117 RESID 74 (N): CA 55.588 55.588 56.526 -0.938 RESID 74 (N): CB 37.023 37.023 38.434 -1.411 RESID 74 (N): H 8.165 8.165 8.509 -0.344 RESID 75 (E): N 122.128 122.128 120.140 1.988 RESID 75 (E): C 179.549 179.549 178.911 0.638 RESID 75 (E): CA 58.896 58.896 59.205 -0.309 RESID 75 (E): CB 28.408 28.408 29.303 -0.895 RESID 75 (E): H 7.915 7.915 7.867 0.048 RESID 76 (E): N 120.857 120.857 119.296 1.561 RESID 76 (E): C 179.419 179.419 178.550 0.869 RESID 76 (E): CA 57.647 57.647 58.376 -0.729 RESID 76 (E): CB 26.078 26.078 28.401 -2.322 RESID 76 (E): H 8.090 8.090 8.126 -0.036 RESID 77 (A): N 124.318 124.318 121.286 3.032 RESID 77 (A): C 178.886 178.886 179.568 -0.682 RESID 77 (A): CA 54.437 54.437 54.858 -0.421 RESID 77 (A): CB 16.640 16.640 17.974 -1.334 RESID 77 (A): H 8.246 8.246 7.930 0.316 RESID 78 (A): N 119.667 119.667 120.462 -0.795 RESID 78 (A): C 181.374 181.374 179.223 2.151 RESID 78 (A): CA 54.261 54.261 55.041 -0.780 RESID 78 (A): CB 16.777 16.777 18.202 -1.425 RESID 78 (A): H 7.439 7.439 7.684 -0.245 RESID 79 (E): N 121.472 121.472 119.718 1.754 RESID 79 (E): C 178.435 178.435 178.313 0.122 RESID 79 (E): CA 58.099 58.099 58.843 -0.744 RESID 79 (E): CB 28.086 28.086 29.788 -1.702 RESID 79 (E): H 7.696 7.696 7.592 0.104 RESID 80 (W): N 121.572 121.572 121.909 -0.337 RESID 80 (W): C 179.617 179.617 178.151 1.466 RESID 80 (W): CA 61.361 61.361 60.587 0.774 RESID 80 (W): CB 28.839 28.839 29.654 -0.815 RESID 80 (W): H 8.413 8.413 8.692 -0.279 RESID 81 (D): N 120.002 120.002 118.811 1.191 RESID 81 (D): C 178.558 178.558 178.434 0.124 RESID 81 (D): CA 57.136 57.136 56.924 0.212 RESID 81 (D): CB 38.951 38.951 40.433 -1.482 RESID 81 (D): H 8.161 8.161 8.124 0.037 RESID 82 (R): N 121.010 121.010 118.503 2.507 RESID 82 (R): C 178.218 178.218 178.526 -0.308 RESID 82 (R): CA 58.773 58.773 58.607 0.166 RESID 82 (R): CB 29.605 29.605 30.276 -0.671 RESID 82 (R): H 7.766 7.766 7.405 0.361 RESID 83 (L): N 117.107 117.107 117.347 -0.240 RESID 83 (L): C 176.303 176.303 176.771 -0.468 RESID 83 (L): CA 54.728 54.728 56.440 -1.712 RESID 83 (L): CB 41.570 41.570 42.450 -0.880 RESID 83 (L): H 7.525 7.525 7.747 -0.222 RESID 84 (H): N 117.358 117.358 115.406 1.952 RESID 84 (H): CA 52.667 52.667 52.683 -0.016 RESID 84 (H): CB 26.492 26.492 28.699 -2.207 RESID 84 (H): H 7.603 7.603 7.883 -0.280 RESID 85 (P): C 177.121 177.121 176.653 0.468 RESID 85 (P): CA 62.693 62.693 62.504 0.189 RESID 85 (P): CB 30.970 30.970 32.298 -1.328 RESID 86 (V): N 121.059 121.059 123.263 -2.204 RESID 86 (V): C 176.303 176.303 175.531 0.772 RESID 86 (V): CA 61.702 61.702 63.202 -1.500 RESID 86 (V): CB 31.957 31.957 32.282 -0.325 RESID 86 (V): H 8.126 8.126 8.284 -0.158 RESID 87 (H): N 125.415 125.415 125.820 -0.405 RESID 87 (H): CA 55.425 55.425 55.112 0.313 RESID 87 (H): CB 29.192 29.192 30.669 -1.476 RESID 87 (H): H 8.746 8.746 8.520 0.226 RESID 88 (A): N 127.648 127.648 128.456 -0.808 RESID 88 (A): C 177.480 177.480 177.885 -0.405 RESID 88 (A): CA 51.855 51.855 52.558 -0.703 RESID 88 (A): CB 18.400 18.400 19.528 -1.128 RESID 88 (A): H 8.377 8.377 8.440 -0.063 RESID 89 (G): N 109.302 109.302 109.311 -0.009 RESID 89 (G): C 171.236 171.236 172.949 -1.713 RESID 89 (G): CA 43.948 43.948 44.031 -0.083 RESID 89 (G): H 7.929 7.929 8.250 -0.321 RESID 90 (P): C 176.953 176.953 176.356 0.597 RESID 90 (P): CA 62.511 62.511 62.452 0.059 RESID 90 (P): CB 31.228 31.228 32.426 -1.198 RESID 91 (I): N 122.181 122.181 122.085 0.096 RESID 91 (I): C 175.776 175.776 176.108 -0.332 RESID 91 (I): CA 59.711 59.711 59.750 -0.039 RESID 91 (I): CB 37.679 37.679 37.880 -0.201 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.559 0.187 RESID 92 (A): C 175.049 175.049 176.950 -1.901 RESID 92 (A): CA 50.054 50.054 50.913 -0.858 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.177 0.988 RESID 93 (P): CA 63.580 63.580 64.476 -0.896 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.692 8.583 RESID 94 (G): C 174.269 174.269 173.912 0.357 RESID 94 (G): CA 44.895 44.895 44.944 -0.049 RESID 94 (G): H 8.610 8.610 8.147 0.463 RESID 95 (Q): N 120.052 120.052 118.501 1.551 RESID 95 (Q): C 175.195 175.195 175.146 0.049 RESID 95 (Q): CA 54.175 54.175 54.221 -0.046 RESID 95 (Q): CB 28.925 28.925 31.249 -2.324 RESID 95 (Q): H 7.785 7.785 7.894 -0.109 RESID 96 (M): N 121.572 121.572 120.470 1.102 RESID 96 (M): C 176.072 176.072 175.414 0.658 RESID 96 (M): CA 54.297 54.297 53.976 0.321 RESID 96 (M): CB 33.491 33.491 34.978 -1.487 RESID 96 (M): H 8.414 8.414 8.382 0.032 RESID 97 (R): N 123.907 123.907 126.240 -2.333 RESID 97 (R): C 174.875 174.875 175.511 -0.636 RESID 97 (R): CA 54.851 54.851 56.471 -1.621 RESID 97 (R): CB 29.102 29.102 30.832 -1.730 RESID 97 (R): H 8.664 8.664 8.479 0.185 RESID 98 (E): N 123.482 123.482 124.212 -0.730 RESID 98 (E): C 174.698 174.698 175.751 -1.053 RESID 98 (E): CA 53.830 53.830 55.252 -1.422 RESID 98 (E): CB 28.870 28.870 29.787 -0.917 RESID 98 (E): H 8.642 8.642 8.846 -0.204 RESID 99 (P): C 177.311 177.311 176.070 1.241 RESID 99 (P): CA 62.255 62.255 61.982 0.273 RESID 100 (R): N 122.208 122.208 121.347 0.861 RESID 100 (R): C 178.541 178.541 178.295 0.246 RESID 100 (R): CA 52.801 52.801 54.901 -2.100 RESID 100 (R): CB 29.642 29.642 32.638 -2.996 RESID 100 (R): H 9.697 9.697 8.552 1.145 RESID 101 (G): N 117.170 117.170 108.717 8.453 RESID 101 (G): C 176.082 176.082 176.049 0.033 RESID 101 (G): CA 48.020 48.020 47.518 0.502 RESID 101 (G): H 11.573 11.573 9.257 2.316 RESID 102 (S): N 115.094 115.094 115.587 -0.493 RESID 102 (S): C 176.937 176.937 175.910 1.027 RESID 102 (S): CA 60.434 60.434 61.261 -0.827 RESID 102 (S): CB 61.273 61.273 62.203 -0.930 RESID 102 (S): H 9.196 9.196 8.417 0.779 RESID 103 (D): N 123.328 123.328 123.750 -0.422 RESID 103 (D): C 179.792 179.792 178.108 1.684 RESID 103 (D): CA 56.436 56.436 57.103 -0.667 RESID 103 (D): CB 40.620 40.620 40.387 0.233 RESID 103 (D): H 7.310 7.310 7.344 -0.034 RESID 104 (I): N 126.102 126.102 119.024 7.078 RESID 104 (I): C 172.720 172.720 176.514 -3.794 RESID 104 (I): CA 65.307 65.307 64.009 1.298 RESID 104 (I): CB 35.733 35.733 37.438 -1.705 RESID 104 (I): H 7.372 7.372 7.453 -0.081 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.569 -0.322 RESID 105 (A): CA 50.100 50.100 51.627 -1.527 RESID 105 (A): CB 17.583 17.583 19.128 -1.545 RESID 105 (A): H 6.904 6.904 7.547 -0.643 RESID 106 (G): N 102.538 102.538 106.753 -4.215 RESID 106 (G): C 173.806 173.806 175.460 -1.654 RESID 106 (G): CA 44.927 44.927 45.837 -0.909 RESID 106 (G): H 6.898 6.898 7.343 -0.445 RESID 107 (T): N 113.544 113.544 115.410 -1.866 RESID 107 (T): C 177.016 177.016 175.826 1.190 RESID 107 (T): CA 63.516 63.516 65.193 -1.677 RESID 107 (T): CB 68.163 68.163 68.884 -0.721 RESID 107 (T): H 8.163 8.163 7.837 0.326 RESID 108 (T): N 106.573 106.573 111.857 -5.284 RESID 108 (T): C 173.268 173.268 174.099 -0.831 RESID 108 (T): CA 60.605 60.605 61.595 -0.990 RESID 108 (T): CB 68.841 68.841 69.849 -1.008 RESID 108 (T): H 7.075 7.075 7.625 -0.550 RESID 109 (S): N 112.536 112.536 117.127 -4.591 RESID 109 (S): C 174.094 174.094 173.497 0.597 RESID 109 (S): CA 53.701 53.701 56.767 -3.067 RESID 109 (S): CB 65.895 65.895 65.061 0.834 RESID 109 (S): H 7.060 7.060 7.803 -0.743 RESID 110 (T): N 113.004 113.004 114.748 -1.744 RESID 110 (T): C 175.876 175.876 175.521 0.355 RESID 110 (T): CA 59.162 59.162 60.547 -1.385 RESID 110 (T): CB 70.769 70.769 70.172 0.597 RESID 110 (T): H 8.787 8.787 8.367 0.420 RESID 111 (L): N 122.967 122.967 123.166 -0.199 RESID 111 (L): C 178.174 178.174 178.241 -0.067 RESID 111 (L): CA 56.860 56.860 57.972 -1.112 RESID 111 (L): CB 39.984 39.984 41.220 -1.236 RESID 111 (L): H 8.741 8.741 8.519 0.222 RESID 112 (Q): N 116.024 116.024 116.642 -0.618 RESID 112 (Q): C 179.694 179.694 178.790 0.904 RESID 112 (Q): CA 59.104 59.104 59.169 -0.065 RESID 112 (Q): CB 26.831 26.831 27.741 -0.910 RESID 112 (Q): H 8.081 8.081 8.707 -0.626 RESID 113 (E): N 121.141 121.141 119.676 1.465 RESID 113 (E): C 177.759 177.759 179.035 -1.276 RESID 113 (E): CA 58.358 58.358 59.303 -0.945 RESID 113 (E): CB 28.283 28.283 29.063 -0.780 RESID 113 (E): H 7.593 7.593 7.673 -0.080 RESID 114 (Q): N 118.198 118.198 119.383 -1.185 RESID 114 (Q): C 178.242 178.242 178.657 -0.415 RESID 114 (Q): CA 59.583 59.583 59.471 0.112 RESID 114 (Q): CB 26.944 26.944 28.945 -2.001 RESID 114 (Q): H 7.933 7.933 8.172 -0.239 RESID 115 (I): N 118.448 118.448 120.042 -1.594 RESID 115 (I): C 179.560 179.560 178.169 1.391 RESID 115 (I): CA 65.155 65.155 64.959 0.196 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.647 -0.079 RESID 116 (G): N 111.302 111.302 108.227 3.075 RESID 116 (G): C 176.050 176.050 175.594 0.456 RESID 116 (G): CA 46.771 46.771 46.820 -0.049 RESID 116 (G): H 8.091 8.091 8.122 -0.031 RESID 117 (W): N 121.876 121.876 121.061 0.815 RESID 117 (W): C 178.942 178.942 178.205 0.737 RESID 117 (W): CA 61.621 61.621 58.745 2.876 RESID 117 (W): CB 26.857 26.857 29.498 -2.641 RESID 117 (W): H 8.199 8.199 7.827 0.372 RESID 118 (M): N 116.528 116.528 117.991 -1.463 RESID 118 (M): C 177.384 177.384 177.472 -0.088 RESID 118 (M): CA 59.275 59.275 57.749 1.526 RESID 118 (M): CB 33.959 33.959 32.425 1.534 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 112.073 -7.037 RESID 119 (T): C 173.698 173.698 174.422 -0.724 RESID 119 (T): CA 60.667 60.667 61.709 -1.042 RESID 119 (T): CB 69.513 69.513 69.483 0.030 RESID 119 (T): H 7.840 7.840 7.822 0.018 RESID 120 (H): N 123.828 123.828 121.498 2.330 RESID 120 (H): CA 56.865 56.865 56.943 -0.077 RESID 120 (H): CB 28.064 28.064 31.058 -2.994 RESID 120 (H): H 7.160 7.160 7.736 -0.576 RESID 121 (N): N 119.862 119.862 120.523 -0.661 RESID 121 (N): C 172.676 172.676 173.938 -1.262 RESID 121 (N): CA 48.832 48.832 51.176 -2.344 RESID 121 (N): CB 39.097 39.097 38.394 0.703 RESID 121 (N): H 7.310 7.310 7.698 -0.388 RESID 123 (P): C 177.534 177.534 176.316 1.218 RESID 123 (P): CA 63.741 63.741 63.267 0.474 RESID 123 (P): CB 31.775 31.775 32.225 -0.450 RESID 124 (I): N 122.925 122.925 122.235 0.690 RESID 124 (I): C 176.283 176.283 174.731 1.552 RESID 124 (I): CA 58.730 58.730 58.183 0.547 RESID 124 (I): CB 37.233 37.233 38.381 -1.148 RESID 124 (I): H 8.174 8.174 8.564 -0.390 RESID 125 (P): C 176.868 176.868 177.414 -0.546 RESID 125 (P): CA 62.385 62.385 61.998 0.387 RESID 125 (P): CB 27.782 27.782 29.797 -2.015 RESID 126 (V): N 116.272 116.272 118.857 -2.585 RESID 126 (V): C 176.584 176.584 177.225 -0.641 RESID 126 (V): CA 65.369 65.369 65.789 -0.420 RESID 126 (V): CB 29.835 29.835 30.759 -0.925 RESID 126 (V): H 8.968 8.968 8.035 0.933 RESID 127 (G): N 106.453 106.453 108.346 -1.893 RESID 127 (G): C 174.703 174.703 175.790 -1.087 RESID 127 (G): CA 46.759 46.759 47.271 -0.512 RESID 127 (G): H 7.649 7.649 8.561 -0.912 RESID 128 (E): N 121.659 121.659 121.876 -0.217 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 59.175 -1.372 RESID 128 (E): CB 28.427 28.427 29.409 -0.982 RESID 128 (E): H 7.491 7.491 7.466 0.025 RESID 129 (I): N 121.519 121.519 119.942 1.577 RESID 129 (I): C 176.160 176.160 177.518 -1.358 RESID 129 (I): CA 64.796 64.796 63.285 1.511 RESID 129 (I): CB 37.048 37.048 36.434 0.614 RESID 129 (I): H 7.994 7.994 8.043 -0.049 RESID 130 (Y): N 117.160 117.160 120.079 -2.919 RESID 130 (Y): C 178.253 178.253 177.341 0.912 RESID 130 (Y): CA 55.169 55.169 60.253 -5.084 RESID 130 (Y): CB 35.832 35.832 37.782 -1.950 RESID 130 (Y): H 7.161 7.161 7.694 -0.533 RESID 131 (K): N 116.788 116.788 119.278 -2.490 RESID 131 (K): C 177.725 177.725 178.900 -1.175 RESID 131 (K): CA 59.987 59.987 59.736 0.251 RESID 131 (K): CB 31.065 31.065 32.125 -1.060 RESID 131 (K): H 7.892 7.892 7.784 0.108 RESID 132 (R): N 118.026 118.026 118.814 -0.788 RESID 132 (R): C 179.174 179.174 178.966 0.208 RESID 132 (R): CA 59.443 59.443 59.475 -0.032 RESID 132 (R): CB 28.352 28.352 29.730 -1.378 RESID 132 (R): H 7.443 7.443 7.831 -0.388 RESID 133 (W): N 122.221 122.221 119.499 2.722 RESID 133 (W): C 178.412 178.412 178.946 -0.534 RESID 133 (W): CA 57.964 57.964 58.987 -1.023 RESID 133 (W): CB 28.473 28.473 28.314 0.159 RESID 133 (W): H 7.838 7.838 7.587 0.251 RESID 134 (I): N 119.651 119.651 120.014 -0.363 RESID 134 (I): C 178.206 178.206 178.279 -0.073 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.476 -0.577 RESID 134 (I): H 8.356 8.356 7.918 0.438 RESID 135 (I): N 121.563 121.563 120.222 1.341 RESID 135 (I): C 178.458 178.458 178.069 0.389 RESID 135 (I): CA 65.746 65.746 65.542 0.204 RESID 135 (I): CB 36.587 36.587 37.654 -1.067 RESID 135 (I): H 8.721 8.721 8.109 0.612 RESID 136 (L): N 122.910 122.910 120.263 2.647 RESID 136 (L): C 180.667 180.667 179.263 1.404 RESID 136 (L): CA 58.362 58.362 58.774 -0.412 RESID 136 (L): CB 40.278 40.278 41.136 -0.858 RESID 136 (L): H 8.195 8.195 8.261 -0.066 RESID 137 (G): N 108.300 108.300 107.314 0.986 RESID 137 (G): C 175.559 175.559 176.276 -0.717 RESID 137 (G): CA 47.114 47.114 47.094 0.020 RESID 137 (G): H 8.104 8.104 8.082 0.022 RESID 138 (L): N 123.101 123.101 123.382 -0.281 RESID 138 (L): C 178.850 178.850 178.454 0.396 RESID 138 (L): CA 57.568 57.568 57.030 0.538 RESID 138 (L): CB 40.986 40.986 40.948 0.038 RESID 138 (L): H 9.333 9.333 8.280 1.053 RESID 139 (N): N 117.852 117.852 117.978 -0.126 RESID 139 (N): C 177.742 177.742 177.635 0.107 RESID 139 (N): CA 56.533 56.533 56.443 0.090 RESID 139 (N): CB 38.540 38.540 38.182 0.358 RESID 139 (N): H 8.600 8.600 8.326 0.274 RESID 140 (K): N 119.693 119.693 120.549 -0.856 RESID 140 (K): C 178.941 178.941 179.109 -0.168 RESID 140 (K): CA 59.532 59.532 59.394 0.138 RESID 140 (K): CB 31.590 31.590 32.374 -0.784 RESID 140 (K): H 7.498 7.498 7.540 -0.042 RESID 141 (I): N 120.496 120.496 119.695 0.801 RESID 141 (I): C 178.242 178.242 177.818 0.424 RESID 141 (I): CA 64.715 64.715 65.281 -0.566 RESID 141 (I): CB 37.361 37.361 38.084 -0.723 RESID 141 (I): H 7.830 7.830 7.886 -0.056 RESID 142 (V): N 118.907 118.907 118.928 -0.021 RESID 142 (V): C 178.837 178.837 177.504 1.333 RESID 142 (V): CA 65.073 65.073 65.444 -0.370 RESID 142 (V): CB 30.815 30.815 31.395 -0.580 RESID 142 (V): H 8.405 8.405 8.248 0.157 RESID 143 (R): N 118.053 118.053 119.188 -1.135 RESID 143 (R): C 177.905 177.905 178.511 -0.606 RESID 143 (R): CA 57.985 57.985 58.038 -0.053 RESID 143 (R): CB 29.022 29.022 29.951 -0.929 RESID 143 (R): H 7.497 7.497 8.037 -0.540 RESID 144 (M): N 117.938 117.938 118.360 -0.422 RESID 144 (M): C 177.038 177.038 177.258 -0.220 RESID 144 (M): CA 57.002 57.002 56.255 0.747 RESID 144 (M): CB 31.937 31.937 32.227 -0.290 RESID 144 (M): H 7.794 7.794 7.679 0.115 RESID 145 (Y): N 117.996 117.996 119.386 -1.390 RESID 145 (Y): C 175.823 175.823 175.682 0.141 RESID 145 (Y): CA 58.392 58.392 60.119 -1.727 RESID 145 (Y): CB 38.055 38.055 38.312 -0.257 RESID 145 (Y): H 7.957 7.957 8.128 -0.171 RESID 146 (S): N 117.703 117.703 112.571 5.132 RESID 146 (S): CA 55.843 55.843 55.692 0.151 RESID 146 (S): CB 62.819 62.819 64.490 -1.671 RESID 146 (S): H 7.816 7.816 8.006 -0.190 RESID 147 (P): C 177.307 177.307 177.693 -0.386 RESID 147 (P): CA 62.982 62.982 63.411 -0.429 RESID 147 (P): CB 31.105 31.105 32.344 -1.239 RESID 148 (T): N 114.189 114.189 110.650 3.539 RESID 148 (T): C 174.384 174.384 174.053 0.331 RESID 148 (T): CA 61.754 61.754 60.714 1.040 RESID 148 (T): CB 69.126 69.126 69.951 -0.825 RESID 148 (T): H 8.243 8.243 7.703 0.540 RESID 149 (S): N 118.039 118.039 117.560 0.479 RESID 149 (S): C 176.049 176.049 175.699 0.350 RESID 149 (S): CA 57.084 57.084 58.858 -1.774 RESID 149 (S): CB 63.773 63.773 64.011 -0.238 RESID 149 (S): H 8.209 8.209 8.762 -0.553 RESID 150 (I): N 123.218 123.218 122.542 0.676 RESID 150 (I): C 175.838 175.838 177.599 -1.761 RESID 150 (I): CA 61.409 61.409 63.472 -2.063 RESID 150 (I): CB 37.304 37.304 37.395 -0.091 RESID 150 (I): H 8.462 8.462 7.256 1.206 RESID 151 (L): N 120.025 120.025 120.094 -0.069 RESID 151 (L): C 177.716 177.716 177.560 0.156 RESID 151 (L): CA 56.064 56.064 56.857 -0.793 RESID 151 (L): CB 40.557 40.557 41.564 -1.007 RESID 151 (L): H 7.571 7.571 7.932 -0.361 RESID 152 (D): N 116.908 116.908 116.957 -0.049 RESID 152 (D): C 175.895 175.895 175.780 0.115 RESID 152 (D): CA 53.746 53.746 53.561 0.185 RESID 152 (D): CB 41.286 41.286 41.318 -0.032 RESID 152 (D): H 7.630 7.630 7.959 -0.329 RESID 153 (I): N 122.319 122.319 123.344 -1.025 RESID 153 (I): C 173.853 173.853 174.851 -0.998 RESID 153 (I): CA 59.638 59.638 61.116 -1.478 RESID 153 (I): CB 34.747 34.747 36.438 -1.691 RESID 153 (I): H 7.403 7.403 7.361 0.042 RESID 154 (R): N 124.387 124.387 126.419 -2.032 RESID 154 (R): C 175.827 175.827 175.153 0.674 RESID 154 (R): CA 53.765 53.765 53.752 0.014 RESID 154 (R): CB 31.680 31.680 32.572 -0.892 RESID 154 (R): H 8.139 8.139 7.852 0.287 RESID 155 (Q): N 127.249 127.249 125.406 1.843 RESID 155 (Q): C 177.138 177.138 176.288 0.850 RESID 155 (Q): CA 55.402 55.402 56.173 -0.771 RESID 155 (Q): CB 26.369 26.369 29.027 -2.658 RESID 155 (Q): H 7.672 7.672 7.669 0.003 RESID 156 (G): N 116.938 116.938 113.583 3.355 RESID 156 (G): C 173.487 173.487 174.869 -1.382 RESID 156 (G): CA 44.636 44.636 43.382 1.254 RESID 156 (G): H 9.758 9.758 8.982 0.776 RESID 157 (P): C 177.032 177.032 176.913 0.119 RESID 157 (P): CA 65.230 65.230 64.659 0.571 RESID 157 (P): CB 29.734 29.734 31.946 -2.212 RESID 158 (K): N 115.461 115.461 115.383 0.078 RESID 158 (K): C 175.647 175.647 175.792 -0.145 RESID 158 (K): CA 53.583 53.583 54.837 -1.254 RESID 158 (K): CB 31.253 31.253 32.413 -1.159 RESID 158 (K): H 8.450 8.450 8.138 0.312 RESID 159 (E): N 126.095 126.095 122.825 3.270 RESID 159 (E): C 174.613 174.613 174.761 -0.148 RESID 159 (E): CA 53.043 53.043 53.563 -0.520 RESID 159 (E): CB 30.960 30.960 30.269 0.691 RESID 159 (E): H 6.953 6.953 7.572 -0.619 RESID 160 (P): C 177.565 177.565 176.971 0.594 RESID 160 (P): CA 62.981 62.981 63.210 -0.229 RESID 160 (P): CB 31.564 31.564 32.138 -0.574 RESID 161 (F): N 128.287 128.287 124.480 3.807 RESID 161 (F): C 176.802 176.802 177.098 -0.296 RESID 161 (F): CA 62.535 62.535 61.771 0.764 RESID 161 (F): CB 38.448 38.448 39.792 -1.344 RESID 161 (F): H 9.394 9.394 9.106 0.288 RESID 162 (R): N 116.012 116.012 117.072 -1.060 RESID 162 (R): C 177.306 177.306 177.343 -0.037 RESID 162 (R): CA 59.309 59.309 59.016 0.293 RESID 162 (R): CB 28.973 28.973 29.029 -0.056 RESID 162 (R): H 8.971 8.971 8.310 0.661 RESID 163 (D): N 119.311 119.311 120.578 -1.267 RESID 163 (D): C 178.200 178.200 177.594 0.606 RESID 163 (D): CA 56.674 56.674 56.662 0.012 RESID 163 (D): CB 39.404 39.404 40.894 -1.490 RESID 163 (D): H 6.904 6.904 7.746 -0.842 RESID 164 (Y): N 124.751 124.751 121.838 2.913 RESID 164 (Y): C 175.827 175.827 177.634 -1.807 RESID 164 (Y): CA 59.022 59.022 60.906 -1.883 RESID 164 (Y): CB 37.334 37.334 38.222 -0.888 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.958 1.493 RESID 165 (V): C 177.809 177.809 177.878 -0.069 RESID 165 (V): CA 65.890 65.890 66.824 -0.934 RESID 165 (V): CB 30.516 30.516 31.060 -0.544 RESID 165 (V): H 8.199 8.199 8.018 0.181 RESID 166 (D): N 117.911 117.911 119.655 -1.744 RESID 166 (D): C 178.810 178.810 178.736 0.074 RESID 166 (D): CA 57.211 57.211 57.377 -0.167 RESID 166 (D): CB 40.419 40.419 40.114 0.305 RESID 166 (D): H 7.436 7.436 7.789 -0.353 RESID 167 (R): N 119.417 119.417 120.329 -0.912 RESID 167 (R): C 178.956 178.956 178.257 0.699 RESID 167 (R): CA 59.500 59.500 58.579 0.921 RESID 167 (R): CB 29.748 29.748 29.683 0.065 RESID 167 (R): H 7.846 7.846 7.982 -0.136 RESID 168 (F): N 124.802 124.802 120.588 4.214 RESID 168 (F): C 177.173 177.173 177.065 0.108 RESID 168 (F): CA 61.738 61.738 62.194 -0.456 RESID 168 (F): CB 38.397 38.397 38.785 -0.388 RESID 168 (F): H 8.937 8.937 8.513 0.424 RESID 169 (Y): N 116.773 116.773 120.121 -3.348 RESID 169 (Y): C 178.933 178.933 177.462 1.471 RESID 169 (Y): CA 62.795 62.795 62.028 0.767 RESID 169 (Y): CB 36.463 36.463 38.486 -2.023 RESID 169 (Y): H 8.588 8.588 8.808 -0.220 RESID 170 (K): N 121.137 121.137 119.527 1.610 RESID 170 (K): C 179.460 179.460 179.007 0.453 RESID 170 (K): CA 59.469 59.469 59.966 -0.497 RESID 170 (K): CB 31.416 31.416 32.317 -0.901 RESID 170 (K): H 8.188 8.188 8.389 -0.201 RESID 171 (T): N 117.164 117.164 116.654 0.510 RESID 171 (T): C 175.757 175.757 176.068 -0.311 RESID 171 (T): CA 65.985 65.985 66.465 -0.480 RESID 171 (T): CB 67.866 67.866 68.847 -0.981 RESID 171 (T): H 7.593 7.593 7.880 -0.287 RESID 172 (L): N 122.652 122.652 121.878 0.774 RESID 172 (L): C 178.272 178.272 178.066 0.206 RESID 172 (L): CA 57.093 57.093 57.735 -0.642 RESID 172 (L): CB 41.061 41.061 41.583 -0.522 RESID 172 (L): H 7.822 7.822 7.995 -0.173 RESID 173 (R): N 116.836 116.836 119.101 -2.265 RESID 173 (R): C 177.861 177.861 177.865 -0.004 RESID 173 (R): CA 57.454 57.454 57.976 -0.522 RESID 173 (R): CB 28.836 28.836 29.494 -0.658 RESID 173 (R): H 7.868 7.868 7.901 -0.033 RESID 174 (A): N 122.072 122.072 120.303 1.769 RESID 174 (A): C 178.754 178.754 177.285 1.469 RESID 174 (A): CA 53.140 53.140 52.209 0.931 RESID 174 (A): CB 17.696 17.696 18.916 -1.220 RESID 174 (A): H 7.502 7.502 7.358 0.144 RESID 175 (E): N 118.608 118.608 119.770 -1.162 RESID 175 (E): CA 56.862 56.862 55.291 1.571 RESID 175 (E): CB 29.061 29.061 30.476 -1.415 RESID 175 (E): H 7.891 7.891 7.368 0.523 RESID 176 (Q): C 176.010 176.010 174.634 1.376 RESID 176 (Q): CA 55.871 55.871 55.045 0.826 RESID 176 (Q): CB 27.612 27.612 26.974 0.638 RESID 177 (A): N 123.211 123.211 125.931 -2.720 RESID 177 (A): C 177.935 177.935 175.962 1.973 RESID 177 (A): CA 52.492 52.492 51.060 1.432 RESID 177 (A): CB 18.267 18.267 20.911 -2.644 RESID 177 (A): H 7.910 7.910 7.893 0.017 RESID 178 (S): N 114.405 114.405 114.747 -0.342 RESID 178 (S): C 174.829 174.829 176.156 -1.327 RESID 178 (S): CA 57.818 57.818 57.567 0.251 RESID 178 (S): CB 63.324 63.324 64.091 -0.767 RESID 178 (S): H 8.050 8.050 8.156 -0.106 RESID 179 (Q): N 121.601 121.601 122.834 -1.233 RESID 179 (Q): CA 56.477 56.477 58.698 -2.221 RESID 179 (Q): CB 28.612 28.612 28.560 0.052 RESID 179 (Q): H 8.387 8.387 8.831 -0.444 RESID 182 (K): C 177.038 177.038 178.876 -1.838 RESID 183 (N): N 119.440 119.440 119.010 0.430 RESID 183 (N): C 175.535 175.535 177.393 -1.858 RESID 183 (N): CA 53.510 53.510 56.721 -3.211 RESID 183 (N): CB 38.063 38.063 38.253 -0.190 RESID 183 (N): H 8.361 8.361 8.361 -0.000 RESID 184 (A): N 123.874 123.874 122.562 1.312 RESID 184 (A): C 178.395 178.395 179.251 -0.856 RESID 184 (A): CA 53.252 53.252 54.827 -1.575 RESID 184 (A): CB 18.013 18.013 18.333 -0.320 RESID 184 (A): H 8.113 8.113 7.674 0.439 RESID 185 (A): N 122.374 122.374 121.326 1.048 RESID 185 (A): C 179.011 179.011 179.411 -0.400 RESID 185 (A): CA 52.991 52.991 55.396 -2.405 RESID 185 (A): CB 17.509 17.509 18.417 -0.908 RESID 185 (A): H 8.228 8.228 7.911 0.317 RESID 186 (T): N 114.868 114.868 113.428 1.440 RESID 186 (T): C 175.524 175.524 176.348 -0.824 RESID 186 (T): CA 64.805 64.805 67.058 -2.252 RESID 186 (T): CB 68.599 68.599 69.030 -0.431 RESID 186 (T): H 8.065 8.065 8.006 0.059 RESID 187 (E): N 120.429 120.429 118.207 2.222 RESID 187 (E): C 177.966 177.966 177.563 0.403 RESID 187 (E): CA 59.121 59.121 58.702 0.419 RESID 187 (E): CB 28.388 28.388 29.898 -1.510 RESID 187 (E): H 8.501 8.501 8.237 0.264 RESID 188 (T): N 113.138 113.138 113.049 0.089 RESID 188 (T): C 176.432 176.432 175.624 0.808 RESID 188 (T): CA 64.518 64.518 63.418 1.100 RESID 188 (T): CB 68.412 68.412 70.350 -1.938 RESID 188 (T): H 7.655 7.655 8.066 -0.411 RESID 189 (L): N 123.675 123.675 124.652 -0.977 RESID 189 (L): C 177.464 177.464 179.047 -1.583 RESID 189 (L): CA 57.020 57.020 58.142 -1.122 RESID 189 (L): CB 41.061 41.061 41.184 -0.123 RESID 189 (L): H 7.774 7.774 7.999 -0.225 RESID 190 (L): N 119.986 119.986 120.818 -0.832 RESID 190 (L): C 180.380 180.380 177.986 2.394 RESID 190 (L): CA 57.020 57.020 57.750 -0.730 RESID 190 (L): CB 40.622 40.622 41.187 -0.565 RESID 190 (L): H 7.555 7.555 7.704 -0.149 RESID 191 (V): N 117.204 117.204 115.508 1.696 RESID 191 (V): C 177.419 177.419 178.704 -1.285 RESID 191 (V): CA 65.633 65.633 65.939 -0.306 RESID 191 (V): CB 30.956 30.956 31.724 -0.768 RESID 191 (V): H 7.362 7.362 7.432 -0.070 RESID 192 (Q): N 117.410 117.410 119.648 -2.238 RESID 192 (Q): C 177.688 177.688 177.122 0.566 RESID 192 (Q): CA 58.390 58.390 59.031 -0.641 RESID 192 (Q): CB 27.993 27.993 28.922 -0.929 RESID 192 (Q): H 7.833 7.833 8.423 -0.590 RESID 193 (N): N 115.828 115.828 115.142 0.686 RESID 193 (N): C 174.885 174.885 173.947 0.938 RESID 193 (N): CA 52.412 52.412 52.957 -0.545 RESID 193 (N): CB 37.762 37.762 39.314 -1.552 RESID 193 (N): H 7.754 7.754 8.354 -0.600 RESID 194 (A): N 124.973 124.973 122.700 2.273 RESID 194 (A): C 175.707 175.707 176.115 -0.408 RESID 194 (A): CA 51.299 51.299 51.979 -0.680 RESID 194 (A): CB 17.899 17.899 19.637 -1.738 RESID 194 (A): H 7.223 7.223 7.514 -0.291 RESID 195 (N): N 119.681 119.681 117.750 1.931 RESID 195 (N): C 172.979 172.979 175.291 -2.312 RESID 195 (N): CA 50.977 50.977 51.719 -0.742 RESID 195 (N): CB 34.826 34.826 37.255 -2.429 RESID 195 (N): H 8.998 8.998 8.248 0.750 RESID 196 (P): C 178.957 178.957 178.127 0.830 RESID 196 (P): CA 66.313 66.313 66.257 0.056 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.972 115.972 116.902 -0.930 RESID 197 (D): C 179.114 179.114 178.621 0.493 RESID 197 (D): CA 56.882 56.882 56.571 0.311 RESID 197 (D): CB 40.323 40.323 40.365 -0.042 RESID 197 (D): H 7.626 7.626 8.614 -0.988 RESID 198 (C): N 116.920 116.920 119.853 -2.933 RESID 198 (C): C 176.548 176.548 176.083 0.465 RESID 198 (C): CA 63.112 63.112 61.728 1.384 RESID 198 (C): CB 27.065 27.065 28.291 -1.226 RESID 198 (C): H 8.484 8.484 9.137 -0.653 RESID 199 (K): N 122.047 122.047 120.843 1.204 RESID 199 (K): C 178.115 178.115 178.454 -0.339 RESID 199 (K): CA 60.964 60.964 60.075 0.889 RESID 199 (K): CB 31.374 31.374 32.305 -0.931 RESID 199 (K): H 9.403 9.403 8.542 0.861 RESID 200 (T): N 113.368 113.368 112.720 0.648 RESID 200 (T): C 176.421 176.421 176.542 -0.121 RESID 200 (T): CA 66.219 66.219 65.774 0.445 RESID 200 (T): CB 68.305 68.305 68.421 -0.116 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.372 -1.200 RESID 202 (L): C 180.658 180.658 178.941 1.717 RESID 202 (L): CA 57.088 57.088 57.712 -0.624 RESID 202 (L): CB 40.987 40.987 41.425 -0.438 RESID 202 (L): H 8.393 8.393 8.473 -0.080 RESID 203 (K): N 119.364 119.364 118.570 0.794 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.945 0.352 RESID 203 (K): CB 30.704 30.704 32.544 -1.840 RESID 203 (K): H 8.407 8.407 8.467 -0.060 RESID 204 (A): N 120.509 120.509 121.305 -0.796 RESID 204 (A): C 178.811 178.811 177.568 1.243 RESID 204 (A): CA 52.929 52.929 51.724 1.205 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.395 -0.319 RESID 205 (L): N 118.566 118.566 120.929 -2.363 RESID 205 (L): C 178.468 178.468 177.600 0.868 RESID 205 (L): CA 55.890 55.890 54.782 1.108 RESID 205 (L): CB 41.396 41.396 43.088 -1.692 RESID 205 (L): H 7.325 7.325 7.194 0.131 RESID 206 (G): N 104.977 104.977 107.972 -2.995 RESID 206 (G): C 171.732 171.732 174.771 -3.039 RESID 206 (G): CA 43.912 43.912 44.473 -0.561 RESID 206 (G): H 7.392 7.392 8.372 -0.980 RESID 207 (P): C 178.103 178.103 177.603 0.500 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.994 2.996 RESID 208 (G): C 174.548 174.548 173.571 0.977 RESID 208 (G): CA 44.911 44.911 44.443 0.468 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 125.500 -1.829 RESID 209 (A): C 177.737 177.737 177.467 0.270 RESID 209 (A): CA 52.003 52.003 52.343 -0.340 RESID 209 (A): CB 18.649 18.649 19.515 -0.866 RESID 209 (A): H 7.060 7.060 7.801 -0.741 RESID 210 (T): N 113.573 113.573 113.854 -0.281 RESID 210 (T): C 175.876 175.876 175.919 -0.043 RESID 210 (T): CA 59.969 59.969 60.965 -0.996 RESID 210 (T): CB 70.921 70.921 70.635 0.285 RESID 210 (T): H 8.509 8.509 7.756 0.753 RESID 211 (L): N 122.818 122.818 124.607 -1.789 RESID 211 (L): C 179.156 179.156 178.558 0.598 RESID 211 (L): CA 57.717 57.717 58.484 -0.767 RESID 211 (L): CB 40.094 40.094 41.742 -1.648 RESID 211 (L): H 8.808 8.808 8.720 0.088 RESID 212 (E): N 117.954 117.954 118.784 -0.830 RESID 212 (E): C 179.562 179.562 178.727 0.835 RESID 212 (E): CA 59.912 59.912 59.852 0.060 RESID 212 (E): CB 28.175 28.175 29.326 -1.151 RESID 212 (E): H 8.486 8.486 8.830 -0.344 RESID 213 (E): N 120.923 120.923 119.278 1.645 RESID 213 (E): C 180.145 180.145 179.131 1.014 RESID 213 (E): CA 59.008 59.008 59.289 -0.281 RESID 213 (E): CB 28.702 28.702 29.612 -0.910 RESID 213 (E): H 7.686 7.686 7.594 0.092 RESID 214 (M): N 120.367 120.367 119.082 1.285 RESID 214 (M): C 177.479 177.479 178.377 -0.898 RESID 214 (M): CA 59.799 59.799 59.776 0.023 RESID 214 (M): CB 32.189 32.189 32.668 -0.479 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.270 -2.005 RESID 215 (M): C 179.727 179.727 178.128 1.599 RESID 215 (M): CA 58.940 58.940 58.755 0.185 RESID 215 (M): CB 31.807 31.807 32.068 -0.261 RESID 215 (M): H 8.680 8.680 8.425 0.255 RESID 216 (T): N 117.065 117.065 115.082 1.983 RESID 216 (T): C 176.723 176.723 177.052 -0.329 RESID 216 (T): CA 66.075 66.075 66.595 -0.520 RESID 216 (T): CB 68.120 68.120 68.485 -0.365 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.534 -1.250 RESID 217 (A): C 179.598 179.598 178.495 1.103 RESID 217 (A): CA 54.428 54.428 54.515 -0.087 RESID 217 (A): CB 18.026 18.026 18.476 -0.450 RESID 217 (A): H 7.900 7.900 8.113 -0.213 RESID 218 (C): N 111.318 111.318 116.327 -5.009 RESID 218 (C): C 175.569 175.569 173.921 1.648 RESID 218 (C): CA 59.945 59.945 58.454 1.491 RESID 218 (C): CB 27.627 27.627 28.302 -0.675 RESID 218 (C): H 7.318 7.318 7.675 -0.357 RESID 219 (Q): N 122.549 122.549 121.484 1.065 RESID 219 (Q): C 176.515 176.515 176.305 0.210 RESID 219 (Q): CA 57.863 57.863 57.286 0.577 RESID 219 (Q): CB 27.685 27.685 28.939 -1.254 RESID 219 (Q): H 7.437 7.437 7.389 0.048 RESID 220 (G): N 110.115 110.115 113.966 -3.851 RESID 220 (G): C 174.546 174.546 174.013 0.533 RESID 220 (G): CA 44.931 44.931 45.430 -0.499 RESID 220 (G): H 8.555 8.555 8.700 -0.145 N HA C CA CB H RESID 3 (V): -0.260 ----- -0.380 -1.820 -2.237 -0.182 RESID 4 (Q): 0.974 ----- 1.419 0.378 -0.315 -0.159 RESID 5 (N): 3.634 ----- 0.030 -2.683 -0.965 -0.038 RESID 6 (L): -3.526 ----- 1.330 -0.230 -1.534 -0.444 RESID 7 (Q): -1.601 ----- -0.082 0.331 -0.363 -0.441 RESID 8 (G): 0.761 ----- 0.025 -0.030 ----- 0.472 RESID 9 (Q): 1.023 ----- -0.481 -1.101 -0.509 -0.261 RESID 10 (M): -1.412 ----- -0.628 -0.293 -0.807 -0.188 RESID 11 (V): 3.479 ----- -0.009 0.980 -0.187 0.030 RESID 12 (H): 2.756 ----- ----- 2.721 1.381 0.603 RESID 13 (Q): 2.165 ----- -0.933 -0.524 1.228 -0.308 RESID 14 (A): -1.759 ----- 0.508 -0.528 -1.643 -0.260 RESID 15 (I): 0.592 ----- -0.888 -0.081 -1.284 -0.306 RESID 16 (S): -1.059 ----- 0.251 -1.100 0.175 -0.168 RESID 17 (P): ----- ----- 0.537 -0.443 -0.799 ----- RESID 18 (R): -0.368 ----- 0.691 -0.411 -0.337 -0.753 RESID 19 (T): 1.638 ----- -0.642 -1.100 -0.642 0.290 RESID 20 (L): -1.743 ----- 0.236 -0.503 -1.390 -0.554 RESID 21 (N): -1.316 ----- -0.126 -0.274 -0.498 0.168 RESID 22 (A): -0.891 ----- ----- -0.769 -0.731 -0.253 RESID 23 (W): ----- ----- -2.086 -1.831 -0.664 ----- RESID 24 (V): -1.483 ----- 0.766 1.376 -0.617 0.047 RESID 25 (K): -2.644 ----- 0.008 -0.934 -1.568 0.124 RESID 26 (V): ----- ----- -0.573 -1.119 ----- ----- RESID 27 (V): 1.371 ----- 0.917 -0.841 -0.886 -0.175 RESID 28 (E): 1.234 ----- -0.780 -0.396 -0.454 0.600 RESID 29 (E): -2.379 ----- -0.120 0.046 -0.203 -0.038 RESID 30 (K): -4.129 ----- 0.725 1.103 1.204 0.029 RESID 31 (A): 0.318 ----- -2.674 -1.797 -1.889 0.513 RESID 32 (F): -2.997 ----- 0.195 1.610 -1.516 -0.824 RESID 33 (S): -2.838 ----- -1.247 0.339 -1.427 -0.428 RESID 34 (P): ----- ----- 0.582 0.628 -0.819 ----- RESID 35 (E): -1.448 ----- -1.313 -0.391 -0.045 0.702 RESID 36 (V): -2.689 ----- -0.919 -1.457 -0.983 0.241 RESID 37 (I): -0.863 ----- 0.420 0.179 -1.516 -0.078 RESID 38 (P): ----- ----- 1.153 -0.964 -1.935 ----- RESID 39 (M): -0.171 ----- -1.009 0.249 -0.562 -0.498 RESID 40 (F): 0.005 ----- 1.662 -0.167 -1.175 -0.210 RESID 41 (S): -0.725 ----- -0.451 0.695 ----- 0.241 RESID 42 (A): -1.590 ----- 0.241 -0.174 -1.397 0.209 RESID 44 (S): -0.835 ----- 1.342 -0.798 -0.148 -0.252 RESID 45 (E): 3.590 ----- 1.183 -0.113 -1.606 0.032 RESID 46 (G): 4.063 ----- 0.274 0.433 ----- 0.765 RESID 47 (A): -4.306 ----- 1.207 0.711 -0.043 -0.029 RESID 48 (T): -6.375 ----- 0.109 -0.143 0.254 0.662 RESID 49 (P): ----- ----- -1.562 0.484 -1.830 ----- RESID 50 (Q): -0.847 ----- 1.106 0.695 0.033 0.364 RESID 51 (D): 0.306 ----- -0.834 -0.047 0.201 0.288 RESID 52 (L): 0.615 ----- 0.144 -0.399 -2.254 -0.260 RESID 53 (N): 0.746 ----- 0.726 -0.584 -2.188 0.200 RESID 54 (T): 2.090 ----- 0.535 -0.109 -1.028 0.299 RESID 55 (M): 1.061 ----- 0.600 1.908 0.322 0.014 RESID 56 (L): 1.171 ----- -0.630 0.238 -1.209 0.484 RESID 57 (N): -1.303 ----- -0.781 -1.193 -0.865 -0.235 RESID 58 (T): -3.645 ----- -0.813 -2.138 -0.312 -0.295 RESID 59 (V): 4.855 ----- -0.551 2.078 -0.460 -0.296 RESID 60 (G): 2.285 ----- -0.743 -2.391 ----- 0.706 RESID 61 (G): 1.042 ----- -1.414 -0.913 ----- -0.056 RESID 62 (H): -3.790 ----- ----- -0.239 0.446 0.633 RESID 63 (Q): -4.246 ----- 1.653 0.748 -1.159 0.326 RESID 64 (A): -1.478 ----- 1.584 -0.187 -1.124 0.172 RESID 65 (A): 1.574 ----- 0.235 -0.469 -0.995 -0.080 RESID 66 (M): -3.066 ----- 1.363 -2.816 -2.912 -0.192 RESID 67 (Q): 0.999 ----- -0.084 -0.742 -1.784 0.021 RESID 68 (M): 1.435 ----- 0.618 0.858 -0.298 -0.178 RESID 69 (L): 3.226 ----- -0.484 0.490 -0.449 -0.199 RESID 70 (K): -0.885 ----- 0.193 -0.983 -1.516 -0.088 RESID 71 (E): 1.100 ----- 0.130 -0.286 -1.159 0.203 RESID 72 (T): 0.869 ----- -0.375 -0.091 -0.312 0.042 RESID 73 (I): 0.778 ----- -0.627 0.373 -0.899 -0.270 RESID 74 (N): -0.772 ----- 1.117 -0.938 -1.411 -0.344 RESID 75 (E): 1.988 ----- 0.638 -0.309 -0.895 0.048 RESID 76 (E): 1.561 ----- 0.869 -0.729 -2.322 -0.036 RESID 77 (A): 3.032 ----- -0.682 -0.421 -1.334 0.316 RESID 78 (A): -0.795 ----- 2.151 -0.780 -1.425 -0.245 RESID 79 (E): 1.754 ----- 0.122 -0.744 -1.702 0.104 RESID 80 (W): -0.337 ----- 1.466 0.774 -0.815 -0.279 RESID 81 (D): 1.191 ----- 0.124 0.212 -1.482 0.037 RESID 82 (R): 2.507 ----- -0.308 0.166 -0.671 0.361 RESID 83 (L): -0.240 ----- -0.468 -1.712 -0.880 -0.222 RESID 84 (H): 1.952 ----- ----- -0.016 -2.207 -0.280 RESID 85 (P): ----- ----- 0.468 0.189 -1.328 ----- RESID 86 (V): -2.204 ----- 0.772 -1.500 -0.325 -0.158 RESID 87 (H): -0.405 ----- ----- 0.313 -1.476 0.226 RESID 88 (A): -0.808 ----- -0.405 -0.703 -1.128 -0.063 RESID 89 (G): -0.009 ----- -1.713 -0.083 ----- -0.321 RESID 90 (P): ----- ----- 0.597 0.059 -1.198 ----- RESID 91 (I): 0.096 ----- -0.332 -0.039 -0.201 0.040 RESID 92 (A): 0.187 ----- -1.901 -0.858 -1.450 -0.102 RESID 93 (P): ----- ----- 0.988 -0.896 -1.247 ----- RESID 94 (G): 8.583 ----- 0.357 -0.049 ----- 0.463 RESID 95 (Q): 1.551 ----- 0.049 -0.046 -2.324 -0.109 RESID 96 (M): 1.102 ----- 0.658 0.321 -1.487 0.032 RESID 97 (R): -2.333 ----- -0.636 -1.621 -1.730 0.185 RESID 98 (E): -0.730 ----- -1.053 -1.422 -0.917 -0.204 RESID 99 (P): ----- ----- 1.241 0.273 ----- ----- RESID 100 (R): 0.861 ----- 0.246 -2.100 -2.996 1.145 RESID 101 (G): 8.453 ----- 0.033 0.502 ----- 2.316 RESID 102 (S): -0.493 ----- 1.027 -0.827 -0.930 0.779 RESID 103 (D): -0.422 ----- 1.684 -0.667 0.233 -0.034 RESID 104 (I): 7.078 ----- -3.794 1.298 -1.705 -0.081 RESID 105 (A): -5.694 ----- -0.322 -1.527 -1.545 -0.643 RESID 106 (G): -4.215 ----- -1.654 -0.909 ----- -0.445 RESID 107 (T): -1.866 ----- 1.190 -1.677 -0.721 0.326 RESID 108 (T): -5.284 ----- -0.831 -0.990 -1.008 -0.550 RESID 109 (S): -4.591 ----- 0.597 -3.067 0.834 -0.743 RESID 110 (T): -1.744 ----- 0.355 -1.385 0.597 0.420 RESID 111 (L): -0.199 ----- -0.067 -1.112 -1.236 0.222 RESID 112 (Q): -0.618 ----- 0.904 -0.065 -0.910 -0.626 RESID 113 (E): 1.465 ----- -1.276 -0.945 -0.780 -0.080 RESID 114 (Q): -1.185 ----- -0.415 0.112 -2.001 -0.239 RESID 115 (I): -1.594 ----- 1.391 0.196 -0.456 -0.079 RESID 116 (G): 3.075 ----- 0.456 -0.049 ----- -0.031 RESID 117 (W): 0.815 ----- 0.737 2.876 -2.641 0.372 RESID 118 (M): -1.463 ----- -0.088 1.526 1.534 0.150 RESID 119 (T): -7.037 ----- -0.724 -1.042 0.030 0.018 RESID 120 (H): 2.330 ----- ----- -0.077 -2.994 -0.576 RESID 121 (N): -0.661 ----- -1.262 -2.344 0.703 -0.388 RESID 123 (P): ----- ----- 1.218 0.474 -0.450 ----- RESID 124 (I): 0.690 ----- 1.552 0.547 -1.148 -0.390 RESID 125 (P): ----- ----- -0.546 0.387 -2.015 ----- RESID 126 (V): -2.585 ----- -0.641 -0.420 -0.925 0.933 RESID 127 (G): -1.893 ----- -1.087 -0.512 ----- -0.912 RESID 128 (E): -0.217 ----- 0.776 -1.372 -0.982 0.025 RESID 129 (I): 1.577 ----- -1.358 1.511 0.614 -0.049 RESID 130 (Y): -2.919 ----- 0.912 -5.084 -1.950 -0.533 RESID 131 (K): -2.490 ----- -1.175 0.251 -1.060 0.108 RESID 132 (R): -0.788 ----- 0.208 -0.032 -1.378 -0.388 RESID 133 (W): 2.722 ----- -0.534 -1.023 0.159 0.251 RESID 134 (I): -0.363 ----- -0.073 -0.832 -0.577 0.438 RESID 135 (I): 1.341 ----- 0.389 0.204 -1.067 0.612 RESID 136 (L): 2.647 ----- 1.404 -0.412 -0.858 -0.066 RESID 137 (G): 0.986 ----- -0.717 0.020 ----- 0.022 RESID 138 (L): -0.281 ----- 0.396 0.538 0.038 1.053 RESID 139 (N): -0.126 ----- 0.107 0.090 0.358 0.274 RESID 140 (K): -0.856 ----- -0.168 0.138 -0.784 -0.042 RESID 141 (I): 0.801 ----- 0.424 -0.566 -0.723 -0.056 RESID 142 (V): -0.021 ----- 1.333 -0.370 -0.580 0.157 RESID 143 (R): -1.135 ----- -0.606 -0.053 -0.929 -0.540 RESID 144 (M): -0.422 ----- -0.220 0.747 -0.290 0.115 RESID 145 (Y): -1.390 ----- 0.141 -1.727 -0.257 -0.171 RESID 146 (S): 5.132 ----- ----- 0.151 -1.671 -0.190 RESID 147 (P): ----- ----- -0.386 -0.429 -1.239 ----- RESID 148 (T): 3.539 ----- 0.331 1.040 -0.825 0.540 RESID 149 (S): 0.479 ----- 0.350 -1.774 -0.238 -0.553 RESID 150 (I): 0.676 ----- -1.761 -2.063 -0.091 1.206 RESID 151 (L): -0.069 ----- 0.156 -0.793 -1.007 -0.361 RESID 152 (D): -0.049 ----- 0.115 0.185 -0.032 -0.329 RESID 153 (I): -1.025 ----- -0.998 -1.478 -1.691 0.042 RESID 154 (R): -2.032 ----- 0.674 0.014 -0.892 0.287 RESID 155 (Q): 1.843 ----- 0.850 -0.771 -2.658 0.003 RESID 156 (G): 3.355 ----- -1.382 1.254 ----- 0.776 RESID 157 (P): ----- ----- 0.119 0.571 -2.212 ----- RESID 158 (K): 0.078 ----- -0.145 -1.254 -1.159 0.312 RESID 159 (E): 3.270 ----- -0.148 -0.520 0.691 -0.619 RESID 160 (P): ----- ----- 0.594 -0.229 -0.574 ----- RESID 161 (F): 3.807 ----- -0.296 0.764 -1.344 0.288 RESID 162 (R): -1.060 ----- -0.037 0.293 -0.056 0.661 RESID 163 (D): -1.267 ----- 0.606 0.012 -1.490 -0.842 RESID 164 (Y): 2.913 ----- -1.807 -1.883 -0.888 -0.079 RESID 165 (V): 1.493 ----- -0.069 -0.934 -0.544 0.181 RESID 166 (D): -1.744 ----- 0.074 -0.167 0.305 -0.353 RESID 167 (R): -0.912 ----- 0.699 0.921 0.065 -0.136 RESID 168 (F): 4.214 ----- 0.108 -0.456 -0.388 0.424 RESID 169 (Y): -3.348 ----- 1.471 0.767 -2.023 -0.220 RESID 170 (K): 1.610 ----- 0.453 -0.497 -0.901 -0.201 RESID 171 (T): 0.510 ----- -0.311 -0.480 -0.981 -0.287 RESID 172 (L): 0.774 ----- 0.206 -0.642 -0.522 -0.173 RESID 173 (R): -2.265 ----- -0.004 -0.522 -0.658 -0.033 RESID 174 (A): 1.769 ----- 1.469 0.931 -1.220 0.144 RESID 175 (E): -1.162 ----- ----- 1.571 -1.415 0.523 RESID 176 (Q): ----- ----- 1.376 0.826 0.638 ----- RESID 177 (A): -2.720 ----- 1.973 1.432 -2.644 0.017 RESID 178 (S): -0.342 ----- -1.327 0.251 -0.767 -0.106 RESID 179 (Q): -1.233 ----- ----- -2.221 0.052 -0.444 RESID 182 (K): ----- ----- -1.838 ----- ----- ----- RESID 183 (N): 0.430 ----- -1.858 -3.211 -0.190 -0.000 RESID 184 (A): 1.312 ----- -0.856 -1.575 -0.320 0.439 RESID 185 (A): 1.048 ----- -0.400 -2.405 -0.908 0.317 RESID 186 (T): 1.440 ----- -0.824 -2.252 -0.431 0.059 RESID 187 (E): 2.222 ----- 0.403 0.419 -1.510 0.264 RESID 188 (T): 0.089 ----- 0.808 1.100 -1.938 -0.411 RESID 189 (L): -0.977 ----- -1.583 -1.122 -0.123 -0.225 RESID 190 (L): -0.832 ----- 2.394 -0.730 -0.565 -0.149 RESID 191 (V): 1.696 ----- -1.285 -0.306 -0.768 -0.070 RESID 192 (Q): -2.238 ----- 0.566 -0.641 -0.929 -0.590 RESID 193 (N): 0.686 ----- 0.938 -0.545 -1.552 -0.600 RESID 194 (A): 2.273 ----- -0.408 -0.680 -1.738 -0.291 RESID 195 (N): 1.931 ----- -2.312 -0.742 -2.429 0.750 RESID 196 (P): ----- ----- 0.830 0.056 -0.583 ----- RESID 197 (D): -0.930 ----- 0.493 0.311 -0.042 -0.988 RESID 198 (C): -2.933 ----- 0.465 1.384 -1.226 -0.653 RESID 199 (K): 1.204 ----- -0.339 0.889 -0.931 0.861 RESID 200 (T): 0.648 ----- -0.121 0.445 -0.116 -0.188 RESID 201 (I): 0.995 ----- 0.118 -0.003 -0.586 -0.341 RESID 202 (L): -1.200 ----- 1.717 -0.624 -0.438 -0.080 RESID 203 (K): 0.794 ----- 1.247 0.352 -1.840 -0.060 RESID 204 (A): -0.796 ----- 1.243 1.205 -1.834 -0.319 RESID 205 (L): -2.363 ----- 0.868 1.108 -1.692 0.131 RESID 206 (G): -2.995 ----- -3.039 -0.561 ----- -0.980 RESID 207 (P): ----- ----- 0.500 -0.901 -1.157 ----- RESID 208 (G): 2.996 ----- 0.977 0.468 ----- 0.370 RESID 209 (A): -1.829 ----- 0.270 -0.340 -0.866 -0.741 RESID 210 (T): -0.281 ----- -0.043 -0.996 0.285 0.753 RESID 211 (L): -1.789 ----- 0.598 -0.767 -1.648 0.088 RESID 212 (E): -0.830 ----- 0.835 0.060 -1.151 -0.344 RESID 213 (E): 1.645 ----- 1.014 -0.281 -0.910 0.092 RESID 214 (M): 1.285 ----- -0.898 0.023 -0.479 0.003 RESID 215 (M): -2.005 ----- 1.599 0.185 -0.261 0.255 RESID 216 (T): 1.983 ----- -0.329 -0.520 -0.365 0.254 RESID 217 (A): -1.250 ----- 1.103 -0.087 -0.450 -0.213 RESID 218 (C): -5.009 ----- 1.648 1.491 -0.675 -0.357 RESID 219 (Q): 1.065 ----- 0.210 0.577 -1.254 0.048 RESID 220 (G): -3.851 ----- 0.533 -0.499 ----- -0.145 DATA CS_STAT_INFO N RMS: 2.390 ppm Count: 196 Average Difference: 0.017 +/- 2.396 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 206 Average Difference: -0.063 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 214 Average Difference: 0.294 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.245 ppm Count: 196 Average Difference: 0.899 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 196 Average Difference: -0.001 +/- 0.438 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.984 4.807 RESID 2 (I): C 175.063 175.063 174.657 0.406 RESID 2 (I): CA 60.065 60.065 59.731 0.334 RESID 2 (I): CB 36.867 36.867 41.215 -4.348 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.738 -0.384 RESID 3 (V): C 173.617 173.617 173.909 -0.292 RESID 3 (V): CA 58.823 58.823 60.654 -1.831 RESID 3 (V): CB 34.329 34.329 36.496 -2.167 RESID 3 (V): H 8.860 8.860 8.967 -0.107 RESID 4 (Q): N 122.481 122.481 121.783 0.698 RESID 4 (Q): C 176.888 176.888 175.863 1.025 RESID 4 (Q): CA 54.550 54.550 54.413 0.137 RESID 4 (Q): CB 29.830 29.830 30.636 -0.806 RESID 4 (Q): H 8.296 8.296 8.553 -0.257 RESID 5 (N): N 124.947 124.947 123.958 0.989 RESID 5 (N): C 177.119 177.119 177.100 0.019 RESID 5 (N): CA 50.735 50.735 54.176 -3.441 RESID 5 (N): CB 38.044 38.044 38.979 -0.935 RESID 5 (N): H 8.826 8.826 8.894 -0.068 RESID 6 (L): N 119.183 119.183 122.070 -2.887 RESID 6 (L): C 178.117 178.117 176.748 1.369 RESID 6 (L): CA 56.988 56.988 57.238 -0.250 RESID 6 (L): CB 40.486 40.486 41.920 -1.434 RESID 6 (L): H 8.105 8.105 8.573 -0.468 RESID 7 (Q): N 116.388 116.388 117.982 -1.594 RESID 7 (Q): C 176.227 176.227 176.314 -0.087 RESID 7 (Q): CA 55.791 55.791 55.509 0.282 RESID 7 (Q): CB 27.704 27.704 28.138 -0.434 RESID 7 (Q): H 7.501 7.501 7.953 -0.452 RESID 8 (G): N 108.183 108.183 107.495 0.688 RESID 8 (G): C 174.173 174.173 173.943 0.230 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.554 0.472 RESID 9 (Q): N 120.487 120.487 119.451 1.036 RESID 9 (Q): C 175.131 175.131 175.461 -0.330 RESID 9 (Q): CA 53.886 53.886 55.085 -1.199 RESID 9 (Q): CB 28.735 28.735 29.409 -0.674 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.735 -1.525 RESID 10 (M): C 175.932 175.932 175.988 -0.056 RESID 10 (M): CA 53.785 53.785 54.443 -0.658 RESID 10 (M): CB 30.347 30.347 31.041 -0.694 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.046 -3.630 RESID 11 (V): C 174.205 174.205 174.253 -0.048 RESID 11 (V): CA 59.235 59.235 58.950 0.285 RESID 11 (V): CB 34.596 34.596 36.230 -1.634 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.188 -1.279 RESID 12 (H): CA 56.870 56.870 56.107 0.763 RESID 12 (H): CB 31.668 31.668 30.741 0.927 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.980 -0.898 RESID 13 (Q): C 173.720 173.720 173.725 -0.005 RESID 13 (Q): CA 53.626 53.626 54.066 -0.441 RESID 13 (Q): CB 31.475 31.475 30.873 0.602 RESID 13 (Q): H 7.896 7.896 7.733 0.163 RESID 14 (A): N 125.781 125.781 128.711 -2.930 RESID 14 (A): C 178.131 178.131 178.009 0.122 RESID 14 (A): CA 51.739 51.739 52.278 -0.539 RESID 14 (A): CB 18.009 18.009 19.591 -1.582 RESID 14 (A): H 8.247 8.247 8.343 -0.096 RESID 15 (I): N 121.877 121.877 122.221 -0.344 RESID 15 (I): C 174.650 174.650 176.510 -1.860 RESID 15 (I): CA 61.603 61.603 61.845 -0.242 RESID 15 (I): CB 37.613 37.613 38.286 -0.673 RESID 15 (I): H 8.202 8.202 8.466 -0.264 RESID 16 (S): N 123.697 123.697 122.489 1.208 RESID 16 (S): C 174.298 174.298 174.305 -0.007 RESID 16 (S): CA 55.836 55.836 56.712 -0.876 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.210 0.617 RESID 17 (P): CA 64.869 64.869 65.250 -0.381 RESID 17 (P): CB 31.142 31.142 31.852 -0.710 RESID 18 (R): N 116.504 116.504 116.538 -0.034 RESID 18 (R): C 179.351 179.351 178.673 0.678 RESID 18 (R): CA 58.833 58.833 58.973 -0.140 RESID 18 (R): CB 28.926 28.926 29.496 -0.570 RESID 18 (R): H 7.897 7.897 7.645 0.252 RESID 19 (T): N 119.908 119.908 118.786 1.122 RESID 19 (T): C 175.817 175.817 176.572 -0.755 RESID 19 (T): CA 65.762 65.762 66.882 -1.120 RESID 19 (T): CB 67.762 67.762 68.477 -0.715 RESID 19 (T): H 7.618 7.618 7.389 0.229 RESID 20 (L): N 121.346 121.346 121.308 0.038 RESID 20 (L): C 178.591 178.591 178.875 -0.284 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.415 -0.459 RESID 21 (N): N 116.331 116.331 117.606 -1.275 RESID 21 (N): C 177.526 177.526 177.638 -0.112 RESID 21 (N): CA 55.679 55.679 56.596 -0.917 RESID 21 (N): CB 37.657 37.657 38.206 -0.549 RESID 21 (N): H 8.517 8.517 8.339 0.178 RESID 22 (A): N 122.526 122.526 123.745 -1.219 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.130 -0.721 RESID 22 (A): H 7.702 7.702 8.047 -0.345 RESID 23 (W): C 175.906 175.906 178.117 -2.211 RESID 23 (W): CA 58.122 58.122 60.217 -2.095 RESID 23 (W): CB 29.341 29.341 29.885 -0.544 RESID 24 (V): N 118.480 118.480 118.429 0.051 RESID 24 (V): C 178.306 178.306 177.895 0.411 RESID 24 (V): CA 66.097 66.097 66.089 0.008 RESID 24 (V): CB 30.675 30.675 31.231 -0.556 RESID 24 (V): H 8.221 8.221 8.138 0.083 RESID 25 (K): N 118.035 118.035 121.498 -3.463 RESID 25 (K): C 178.704 178.704 178.664 0.040 RESID 25 (K): CA 58.386 58.386 59.426 -1.040 RESID 25 (K): CB 30.792 30.792 32.332 -1.540 RESID 25 (K): H 7.698 7.698 7.527 0.171 RESID 26 (V): C 177.469 177.469 177.829 -0.360 RESID 26 (V): CA 65.601 65.601 66.801 -1.200 RESID 27 (V): N 120.533 120.533 118.900 1.633 RESID 27 (V): C 179.017 179.017 177.793 1.224 RESID 27 (V): CA 65.302 65.302 66.162 -0.860 RESID 27 (V): CB 29.846 29.846 30.777 -0.931 RESID 27 (V): H 7.246 7.246 7.401 -0.155 RESID 28 (E): N 119.999 119.999 119.011 0.988 RESID 28 (E): C 178.548 178.548 179.206 -0.658 RESID 28 (E): CA 58.829 58.829 59.350 -0.521 RESID 28 (E): CB 28.996 28.996 29.554 -0.558 RESID 28 (E): H 8.163 8.163 7.578 0.585 RESID 29 (E): N 116.358 116.358 118.525 -2.167 RESID 29 (E): C 178.425 178.425 178.817 -0.392 RESID 29 (E): CA 58.042 58.042 58.129 -0.087 RESID 29 (E): CB 29.953 29.953 30.315 -0.362 RESID 29 (E): H 8.002 8.002 8.045 -0.043 RESID 30 (K): N 115.943 115.943 120.079 -4.136 RESID 30 (K): C 176.723 176.723 175.782 0.941 RESID 30 (K): CA 54.979 54.979 54.108 0.871 RESID 30 (K): CB 31.428 31.428 29.919 1.509 RESID 30 (K): H 8.310 8.310 8.332 -0.022 RESID 31 (A): N 123.665 123.665 123.637 0.028 RESID 31 (A): C 174.015 174.015 177.160 -3.145 RESID 31 (A): CA 52.642 52.642 54.768 -2.126 RESID 31 (A): CB 16.588 16.588 18.450 -1.862 RESID 31 (A): H 7.781 7.781 7.411 0.370 RESID 32 (F): N 113.862 113.862 113.962 -0.100 RESID 32 (F): C 174.661 174.661 174.257 0.404 RESID 32 (F): CA 57.609 57.609 54.826 2.783 RESID 32 (F): CB 36.578 36.578 38.171 -1.593 RESID 32 (F): H 7.179 7.179 7.504 -0.325 RESID 33 (S): N 114.864 114.864 120.070 -5.206 RESID 33 (S): C 173.330 173.330 174.506 -1.176 RESID 33 (S): CA 56.575 56.575 56.921 -0.346 RESID 33 (S): CB 62.710 62.710 62.490 0.220 RESID 33 (S): H 7.105 7.105 7.478 -0.373 RESID 34 (P): C 178.587 178.587 178.402 0.185 RESID 34 (P): CA 65.758 65.758 65.432 0.326 RESID 34 (P): CB 30.853 30.853 31.870 -1.017 RESID 35 (E): N 116.240 116.240 115.750 0.490 RESID 35 (E): C 177.344 177.344 178.521 -1.177 RESID 35 (E): CA 58.325 58.325 58.996 -0.671 RESID 35 (E): CB 28.896 28.896 28.613 0.283 RESID 35 (E): H 8.506 8.506 8.776 -0.270 RESID 36 (V): N 117.206 117.206 119.746 -2.540 RESID 36 (V): C 176.812 176.812 177.981 -1.169 RESID 36 (V): CA 64.643 64.643 66.167 -1.524 RESID 36 (V): CB 30.708 30.708 31.259 -0.551 RESID 36 (V): H 8.179 8.179 8.028 0.151 RESID 37 (I): N 119.576 119.576 120.522 -0.946 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.031 34.031 35.460 -1.429 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.865 1.343 RESID 38 (P): CA 64.991 64.991 66.040 -1.050 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.413 116.413 117.189 -0.776 RESID 39 (M): C 177.328 177.328 178.423 -1.095 RESID 39 (M): CA 57.774 57.774 57.776 -0.002 RESID 39 (M): CB 31.107 31.107 31.857 -0.750 RESID 39 (M): H 7.024 7.024 7.615 -0.591 RESID 40 (F): N 120.989 120.989 121.100 -0.111 RESID 40 (F): C 178.739 178.739 177.285 1.454 RESID 40 (F): CA 61.458 61.458 61.672 -0.214 RESID 40 (F): CB 37.571 37.571 38.820 -1.249 RESID 40 (F): H 8.736 8.736 8.879 -0.143 RESID 41 (S): N 114.834 114.834 114.612 0.222 RESID 41 (S): C 175.784 175.784 175.437 0.347 RESID 41 (S): CA 61.979 61.979 60.849 1.130 RESID 41 (S): H 8.329 8.329 8.008 0.321 RESID 42 (A): N 122.458 122.458 122.751 -0.293 RESID 42 (A): C 180.324 180.324 180.209 0.115 RESID 42 (A): CA 54.372 54.372 54.656 -0.284 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.453 0.215 RESID 44 (S): C 174.789 174.789 174.240 0.549 RESID 44 (S): CA 57.032 57.032 57.081 -0.049 RESID 44 (S): CB 62.801 62.801 63.082 -0.281 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.667 1.955 RESID 45 (E): C 178.227 178.227 177.667 0.560 RESID 45 (E): CA 57.752 57.752 57.546 0.206 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.190 -0.175 RESID 46 (G): N 115.828 115.828 112.288 3.540 RESID 46 (G): C 174.318 174.318 173.761 0.557 RESID 46 (G): CA 45.438 45.438 45.261 0.176 RESID 46 (G): H 9.212 9.212 8.574 0.638 RESID 47 (A): N 120.284 120.284 124.910 -4.626 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 52.042 0.657 RESID 47 (A): CB 19.291 19.291 19.457 -0.166 RESID 47 (A): H 7.416 7.416 7.505 -0.089 RESID 48 (T): N 109.449 109.449 116.092 -6.643 RESID 48 (T): C 174.625 174.625 174.728 -0.103 RESID 48 (T): CA 59.499 59.499 60.187 -0.688 RESID 48 (T): CB 68.913 68.913 68.371 0.542 RESID 48 (T): H 8.718 8.718 8.086 0.632 RESID 49 (P): C 176.943 176.943 178.491 -1.548 RESID 49 (P): CA 66.751 66.751 66.335 0.416 RESID 49 (P): CB 29.736 29.736 31.664 -1.928 RESID 50 (Q): N 116.424 116.424 117.277 -0.853 RESID 50 (Q): C 178.919 178.919 177.996 0.923 RESID 50 (Q): CA 59.693 59.693 59.013 0.680 RESID 50 (Q): CB 28.084 28.084 28.005 0.079 RESID 50 (Q): H 8.342 8.342 8.240 0.102 RESID 51 (D): N 120.826 120.826 120.759 0.067 RESID 51 (D): C 178.224 178.224 179.034 -0.810 RESID 51 (D): CA 57.228 57.228 57.337 -0.109 RESID 51 (D): CB 40.617 40.617 40.474 0.143 RESID 51 (D): H 7.919 7.919 7.724 0.195 RESID 52 (L): N 120.317 120.317 119.887 0.430 RESID 52 (L): C 178.982 178.982 179.023 -0.041 RESID 52 (L): CA 57.690 57.690 58.056 -0.366 RESID 52 (L): CB 39.442 39.442 41.729 -2.287 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.437 0.726 RESID 53 (N): C 178.149 178.149 177.624 0.525 RESID 53 (N): CA 56.040 56.040 56.153 -0.113 RESID 53 (N): CB 36.716 36.716 38.467 -1.751 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.025 2.158 RESID 54 (T): C 177.093 177.093 176.849 0.244 RESID 54 (T): CA 66.747 66.747 66.846 -0.099 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 8.000 0.362 RESID 55 (M): N 120.374 120.374 120.286 0.088 RESID 55 (M): C 179.477 179.477 179.386 0.091 RESID 55 (M): CA 59.922 59.922 59.544 0.378 RESID 55 (M): CB 32.091 32.091 32.526 -0.435 RESID 55 (M): H 7.905 7.905 7.983 -0.078 RESID 56 (L): N 121.034 121.034 120.985 0.049 RESID 56 (L): C 178.977 178.977 179.094 -0.117 RESID 56 (L): CA 57.690 57.690 58.172 -0.482 RESID 56 (L): CB 40.223 40.223 41.407 -1.184 RESID 56 (L): H 8.525 8.525 8.055 0.470 RESID 57 (N): N 116.447 116.447 117.457 -1.010 RESID 57 (N): C 177.102 177.102 177.354 -0.252 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.658 -1.168 RESID 57 (N): H 8.375 8.375 8.557 -0.182 RESID 58 (T): N 111.724 111.724 114.994 -3.270 RESID 58 (T): C 174.958 174.958 175.938 -0.980 RESID 58 (T): CA 63.653 63.653 65.284 -1.631 RESID 58 (T): CB 68.986 68.986 69.144 -0.158 RESID 58 (T): H 7.483 7.483 7.831 -0.348 RESID 59 (V): N 120.153 120.153 115.101 5.052 RESID 59 (V): C 175.994 175.994 177.005 -1.011 RESID 59 (V): CA 62.564 62.564 60.526 2.038 RESID 59 (V): CB 30.523 30.523 31.811 -1.288 RESID 59 (V): H 7.307 7.307 7.517 -0.210 RESID 60 (G): N 113.309 113.309 110.668 2.641 RESID 60 (G): C 174.472 174.472 175.313 -0.841 RESID 60 (G): CA 44.892 44.892 47.263 -2.371 RESID 60 (G): H 8.197 8.197 7.563 0.634 RESID 61 (G): N 108.981 108.981 108.475 0.506 RESID 61 (G): C 173.931 173.931 175.381 -1.450 RESID 61 (G): CA 44.938 44.938 46.014 -1.075 RESID 61 (G): H 8.205 8.205 8.392 -0.187 RESID 62 (H): N 119.423 119.423 122.197 -2.774 RESID 62 (H): CA 55.375 55.375 56.001 -0.626 RESID 62 (H): CB 28.338 28.338 27.741 0.597 RESID 62 (H): H 8.249 8.249 7.795 0.454 RESID 63 (Q): N 120.112 120.112 124.930 -4.818 RESID 63 (Q): C 178.619 178.619 177.491 1.128 RESID 63 (Q): CA 60.016 60.016 59.746 0.270 RESID 63 (Q): CB 27.470 27.470 28.959 -1.490 RESID 63 (Q): H 8.312 8.312 7.945 0.367 RESID 64 (A): N 122.070 122.070 121.764 0.306 RESID 64 (A): C 180.645 180.645 179.221 1.424 RESID 64 (A): CA 54.363 54.363 54.970 -0.607 RESID 64 (A): CB 16.830 16.830 18.046 -1.216 RESID 64 (A): H 8.646 8.646 8.395 0.251 RESID 65 (A): N 122.101 122.101 121.779 0.322 RESID 65 (A): C 179.165 179.165 179.233 -0.068 RESID 65 (A): CA 54.323 54.323 54.923 -0.600 RESID 65 (A): CB 17.403 17.403 18.411 -1.008 RESID 65 (A): H 7.938 7.938 8.237 -0.299 RESID 66 (M): N 115.922 115.922 118.937 -3.015 RESID 66 (M): C 179.437 179.437 178.044 1.393 RESID 66 (M): CA 56.210 56.210 59.002 -2.792 RESID 66 (M): CB 29.680 29.680 32.577 -2.897 RESID 66 (M): H 8.328 8.328 8.476 -0.148 RESID 67 (Q): N 120.598 120.598 119.336 1.262 RESID 67 (Q): C 178.374 178.374 178.195 0.179 RESID 67 (Q): CA 58.420 58.420 59.188 -0.768 RESID 67 (Q): CB 26.882 26.882 28.807 -1.925 RESID 67 (Q): H 8.174 8.174 8.229 -0.055 RESID 68 (M): N 119.693 119.693 118.697 0.996 RESID 68 (M): C 179.669 179.669 178.916 0.753 RESID 68 (M): CA 58.406 58.406 57.699 0.707 RESID 68 (M): CB 31.717 31.717 31.869 -0.152 RESID 68 (M): H 7.557 7.557 7.724 -0.167 RESID 69 (L): N 123.248 123.248 120.021 3.227 RESID 69 (L): C 178.454 178.454 178.923 -0.469 RESID 69 (L): CA 58.521 58.521 58.007 0.514 RESID 69 (L): CB 40.712 40.712 41.137 -0.425 RESID 69 (L): H 8.287 8.287 8.467 -0.180 RESID 70 (K): N 119.528 119.528 120.195 -0.667 RESID 70 (K): C 178.891 178.891 178.735 0.156 RESID 70 (K): CA 59.369 59.369 60.215 -0.847 RESID 70 (K): CB 30.800 30.800 32.256 -1.456 RESID 70 (K): H 8.306 8.306 8.347 -0.041 RESID 71 (E): N 119.059 119.059 117.745 1.314 RESID 71 (E): C 179.464 179.464 179.345 0.119 RESID 71 (E): CA 59.103 59.103 59.148 -0.044 RESID 71 (E): CB 28.395 28.395 29.182 -0.787 RESID 71 (E): H 8.163 8.163 7.927 0.236 RESID 72 (T): N 117.976 117.976 117.613 0.363 RESID 72 (T): C 175.916 175.916 176.439 -0.523 RESID 72 (T): CA 66.907 66.907 67.297 -0.390 RESID 72 (T): CB 68.163 68.163 68.733 -0.570 RESID 72 (T): H 7.794 7.794 7.713 0.081 RESID 73 (I): N 122.293 122.293 121.392 0.901 RESID 73 (I): C 176.844 176.844 177.594 -0.750 RESID 73 (I): CA 65.347 65.347 66.057 -0.710 RESID 73 (I): CB 37.020 37.020 37.896 -0.876 RESID 73 (I): H 8.260 8.260 8.506 -0.246 RESID 74 (N): N 116.956 116.956 117.626 -0.670 RESID 74 (N): C 178.642 178.642 177.419 1.223 RESID 74 (N): CA 55.588 55.588 56.538 -0.950 RESID 74 (N): CB 37.023 37.023 38.340 -1.317 RESID 74 (N): H 8.165 8.165 8.520 -0.355 RESID 75 (E): N 122.128 122.128 120.288 1.840 RESID 75 (E): C 179.549 179.549 178.608 0.941 RESID 75 (E): CA 58.896 58.896 59.324 -0.428 RESID 75 (E): CB 28.408 28.408 29.414 -1.006 RESID 75 (E): H 7.915 7.915 7.857 0.058 RESID 76 (E): N 120.857 120.857 118.743 2.114 RESID 76 (E): C 179.419 179.419 178.446 0.973 RESID 76 (E): CA 57.647 57.647 58.334 -0.687 RESID 76 (E): CB 26.078 26.078 28.378 -2.300 RESID 76 (E): H 8.090 8.090 8.092 -0.002 RESID 77 (A): N 124.318 124.318 121.285 3.033 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.437 54.437 54.869 -0.432 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.935 0.311 RESID 78 (A): N 119.667 119.667 120.148 -0.481 RESID 78 (A): C 181.374 181.374 180.224 1.150 RESID 78 (A): CA 54.261 54.261 54.660 -0.399 RESID 78 (A): CB 16.777 16.777 18.263 -1.486 RESID 78 (A): H 7.439 7.439 7.672 -0.233 RESID 79 (E): N 121.472 121.472 119.417 2.055 RESID 79 (E): C 178.435 178.435 178.340 0.095 RESID 79 (E): CA 58.099 58.099 58.878 -0.779 RESID 79 (E): CB 28.086 28.086 29.292 -1.206 RESID 79 (E): H 7.696 7.696 7.724 -0.028 RESID 80 (W): N 121.572 121.572 122.950 -1.378 RESID 80 (W): C 179.617 179.617 177.984 1.633 RESID 80 (W): CA 61.361 61.361 60.739 0.622 RESID 80 (W): CB 28.839 28.839 29.718 -0.879 RESID 80 (W): H 8.413 8.413 8.857 -0.444 RESID 81 (D): N 120.002 120.002 118.673 1.329 RESID 81 (D): C 178.558 178.558 178.384 0.174 RESID 81 (D): CA 57.136 57.136 56.892 0.244 RESID 81 (D): CB 38.951 38.951 40.382 -1.431 RESID 81 (D): H 8.161 8.161 8.176 -0.015 RESID 82 (R): N 121.010 121.010 118.677 2.333 RESID 82 (R): C 178.218 178.218 178.674 -0.456 RESID 82 (R): CA 58.773 58.773 58.230 0.543 RESID 82 (R): CB 29.605 29.605 30.015 -0.410 RESID 82 (R): H 7.766 7.766 7.399 0.367 RESID 83 (L): N 117.107 117.107 117.665 -0.558 RESID 83 (L): C 176.303 176.303 176.767 -0.464 RESID 83 (L): CA 54.728 54.728 56.463 -1.735 RESID 83 (L): CB 41.570 41.570 42.333 -0.763 RESID 83 (L): H 7.525 7.525 7.701 -0.176 RESID 84 (H): N 117.358 117.358 115.683 1.675 RESID 84 (H): CA 52.667 52.667 52.733 -0.066 RESID 84 (H): CB 26.492 26.492 28.804 -2.312 RESID 84 (H): H 7.603 7.603 7.733 -0.130 RESID 85 (P): C 177.121 177.121 176.680 0.441 RESID 85 (P): CA 62.693 62.693 62.460 0.233 RESID 85 (P): CB 30.970 30.970 32.254 -1.284 RESID 86 (V): N 121.059 121.059 120.016 1.043 RESID 86 (V): C 176.303 176.303 175.368 0.935 RESID 86 (V): CA 61.702 61.702 62.610 -0.908 RESID 86 (V): CB 31.957 31.957 32.206 -0.249 RESID 86 (V): H 8.126 8.126 8.250 -0.124 RESID 87 (H): N 125.415 125.415 125.485 -0.070 RESID 87 (H): CA 55.425 55.425 55.474 -0.049 RESID 87 (H): CB 29.192 29.192 30.807 -1.615 RESID 87 (H): H 8.746 8.746 8.427 0.319 RESID 88 (A): N 127.648 127.648 128.327 -0.679 RESID 88 (A): C 177.480 177.480 177.887 -0.407 RESID 88 (A): CA 51.855 51.855 52.546 -0.691 RESID 88 (A): CB 18.400 18.400 19.484 -1.084 RESID 88 (A): H 8.377 8.377 8.447 -0.070 RESID 89 (G): N 109.302 109.302 109.144 0.158 RESID 89 (G): C 171.236 171.236 172.948 -1.712 RESID 89 (G): CA 43.948 43.948 44.061 -0.113 RESID 89 (G): H 7.929 7.929 8.224 -0.295 RESID 90 (P): C 176.953 176.953 176.288 0.665 RESID 90 (P): CA 62.511 62.511 62.479 0.032 RESID 90 (P): CB 31.228 31.228 32.449 -1.221 RESID 91 (I): N 122.181 122.181 122.080 0.101 RESID 91 (I): C 175.776 175.776 176.127 -0.351 RESID 91 (I): CA 59.711 59.711 59.759 -0.048 RESID 91 (I): CB 37.679 37.679 37.866 -0.187 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.600 0.146 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.922 -0.868 RESID 92 (A): CB 17.059 17.059 18.502 -1.443 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.455 -0.875 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.688 8.587 RESID 94 (G): C 174.269 174.269 173.943 0.326 RESID 94 (G): CA 44.895 44.895 44.937 -0.042 RESID 94 (G): H 8.610 8.610 8.130 0.480 RESID 95 (Q): N 120.052 120.052 118.557 1.495 RESID 95 (Q): C 175.195 175.195 175.138 0.057 RESID 95 (Q): CA 54.175 54.175 54.370 -0.195 RESID 95 (Q): CB 28.925 28.925 31.487 -2.562 RESID 95 (Q): H 7.785 7.785 7.884 -0.099 RESID 96 (M): N 121.572 121.572 120.266 1.306 RESID 96 (M): C 176.072 176.072 175.441 0.631 RESID 96 (M): CA 54.297 54.297 54.257 0.040 RESID 96 (M): CB 33.491 33.491 35.152 -1.661 RESID 96 (M): H 8.414 8.414 8.402 0.012 RESID 97 (R): N 123.907 123.907 126.812 -2.905 RESID 97 (R): C 174.875 174.875 175.830 -0.955 RESID 97 (R): CA 54.851 54.851 56.545 -1.694 RESID 97 (R): CB 29.102 29.102 31.460 -2.358 RESID 97 (R): H 8.664 8.664 8.581 0.083 RESID 98 (E): N 123.482 123.482 125.060 -1.578 RESID 98 (E): C 174.698 174.698 175.160 -0.462 RESID 98 (E): CA 53.830 53.830 54.865 -1.035 RESID 98 (E): CB 28.870 28.870 29.744 -0.874 RESID 98 (E): H 8.642 8.642 8.732 -0.090 RESID 99 (P): C 177.311 177.311 176.461 0.850 RESID 99 (P): CA 62.255 62.255 62.044 0.211 RESID 100 (R): N 122.208 122.208 120.474 1.734 RESID 100 (R): C 178.541 178.541 178.544 -0.003 RESID 100 (R): CA 52.801 52.801 55.167 -2.366 RESID 100 (R): CB 29.642 29.642 31.779 -2.137 RESID 100 (R): H 9.697 9.697 8.544 1.153 RESID 101 (G): N 117.170 117.170 109.244 7.926 RESID 101 (G): C 176.082 176.082 176.096 -0.014 RESID 101 (G): CA 48.020 48.020 47.387 0.633 RESID 101 (G): H 11.573 11.573 9.207 2.366 RESID 102 (S): N 115.094 115.094 115.563 -0.469 RESID 102 (S): C 176.937 176.937 175.821 1.116 RESID 102 (S): CA 60.434 60.434 61.142 -0.708 RESID 102 (S): CB 61.273 61.273 62.276 -1.003 RESID 102 (S): H 9.196 9.196 8.418 0.778 RESID 103 (D): N 123.328 123.328 123.795 -0.467 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.048 -0.612 RESID 103 (D): CB 40.620 40.620 40.391 0.229 RESID 103 (D): H 7.310 7.310 7.355 -0.045 RESID 104 (I): N 126.102 126.102 119.024 7.078 RESID 104 (I): C 172.720 172.720 176.524 -3.804 RESID 104 (I): CA 65.307 65.307 64.017 1.290 RESID 104 (I): CB 35.733 35.733 37.455 -1.722 RESID 104 (I): H 7.372 7.372 7.464 -0.092 RESID 105 (A): N 112.554 112.554 118.257 -5.703 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.641 -1.541 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.904 6.904 7.557 -0.653 RESID 106 (G): N 102.538 102.538 106.859 -4.321 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.741 -0.814 RESID 106 (G): H 6.898 6.898 7.265 -0.367 RESID 107 (T): N 113.544 113.544 114.895 -1.351 RESID 107 (T): C 177.016 177.016 175.789 1.227 RESID 107 (T): CA 63.516 63.516 64.991 -1.475 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.928 0.235 RESID 108 (T): N 106.573 106.573 111.980 -5.407 RESID 108 (T): C 173.268 173.268 173.974 -0.706 RESID 108 (T): CA 60.605 60.605 61.747 -1.142 RESID 108 (T): CB 68.841 68.841 69.751 -0.909 RESID 108 (T): H 7.075 7.075 7.594 -0.519 RESID 109 (S): N 112.536 112.536 116.142 -3.606 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.917 -0.857 RESID 110 (T): N 113.004 113.004 116.827 -3.823 RESID 110 (T): C 175.876 175.876 175.447 0.429 RESID 110 (T): CA 59.162 59.162 61.645 -2.482 RESID 110 (T): CB 70.769 70.769 70.218 0.551 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.732 -2.765 RESID 111 (L): C 178.174 178.174 178.230 -0.056 RESID 111 (L): CA 56.860 56.860 58.107 -1.247 RESID 111 (L): CB 39.984 39.984 41.518 -1.534 RESID 111 (L): H 8.741 8.741 8.601 0.140 RESID 112 (Q): N 116.024 116.024 117.827 -1.803 RESID 112 (Q): C 179.694 179.694 177.915 1.779 RESID 112 (Q): CA 59.104 59.104 59.690 -0.586 RESID 112 (Q): CB 26.831 26.831 27.737 -0.906 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.619 2.522 RESID 113 (E): C 177.759 177.759 179.049 -1.290 RESID 113 (E): CA 58.358 58.358 59.334 -0.976 RESID 113 (E): CB 28.283 28.283 28.657 -0.374 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.590 -1.392 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.372 0.211 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.199 -0.266 RESID 115 (I): N 118.448 118.448 120.047 -1.599 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.964 0.191 RESID 115 (I): CB 37.279 37.279 37.737 -0.458 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.978 3.324 RESID 116 (G): C 176.050 176.050 176.773 -0.723 RESID 116 (G): CA 46.771 46.771 46.912 -0.141 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.459 -1.583 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.689 1.932 RESID 117 (W): CB 26.857 26.857 29.305 -2.448 RESID 117 (W): H 8.199 8.199 8.042 0.157 RESID 118 (M): N 116.528 116.528 117.677 -1.149 RESID 118 (M): C 177.384 177.384 177.273 0.111 RESID 118 (M): CA 59.275 59.275 58.841 0.434 RESID 118 (M): CB 33.959 33.959 33.060 0.899 RESID 118 (M): H 8.442 8.442 8.352 0.090 RESID 119 (T): N 105.036 105.036 109.346 -4.310 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.667 60.667 61.497 -0.830 RESID 119 (T): CB 69.513 69.513 69.631 -0.118 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.731 0.097 RESID 120 (H): CA 56.865 56.865 57.159 -0.294 RESID 120 (H): CB 28.064 28.064 31.157 -3.093 RESID 120 (H): H 7.160 7.160 7.757 -0.597 RESID 121 (N): N 119.862 119.862 120.555 -0.693 RESID 121 (N): C 172.676 172.676 173.948 -1.272 RESID 121 (N): CA 48.832 48.832 51.228 -2.397 RESID 121 (N): CB 39.097 39.097 38.424 0.673 RESID 121 (N): H 7.310 7.310 7.733 -0.423 RESID 123 (P): C 177.534 177.534 176.299 1.235 RESID 123 (P): CA 63.741 63.741 63.258 0.483 RESID 123 (P): CB 31.775 31.775 32.222 -0.447 RESID 124 (I): N 122.925 122.925 122.354 0.571 RESID 124 (I): C 176.283 176.283 174.705 1.578 RESID 124 (I): CA 58.730 58.730 58.060 0.670 RESID 124 (I): CB 37.233 37.233 38.402 -1.169 RESID 124 (I): H 8.174 8.174 8.555 -0.381 RESID 125 (P): C 176.868 176.868 176.957 -0.089 RESID 125 (P): CA 62.385 62.385 62.004 0.381 RESID 125 (P): CB 27.782 27.782 30.043 -2.261 RESID 126 (V): N 116.272 116.272 119.093 -2.821 RESID 126 (V): C 176.584 176.584 177.219 -0.635 RESID 126 (V): CA 65.369 65.369 65.549 -0.180 RESID 126 (V): CB 29.835 29.835 30.665 -0.830 RESID 126 (V): H 8.968 8.968 8.048 0.920 RESID 127 (G): N 106.453 106.453 108.288 -1.835 RESID 127 (G): C 174.703 174.703 175.626 -0.923 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.045 -0.386 RESID 128 (E): C 179.564 179.564 178.782 0.782 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.427 28.427 29.477 -1.050 RESID 128 (E): H 7.491 7.491 7.572 -0.081 RESID 129 (I): N 121.519 121.519 120.074 1.445 RESID 129 (I): C 176.160 176.160 177.305 -1.145 RESID 129 (I): CA 64.796 64.796 64.939 -0.143 RESID 129 (I): CB 37.048 37.048 37.545 -0.497 RESID 129 (I): H 7.994 7.994 7.932 0.062 RESID 130 (Y): N 117.160 117.160 119.458 -2.298 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.169 55.169 59.824 -4.655 RESID 130 (Y): CB 35.832 35.832 37.792 -1.960 RESID 130 (Y): H 7.161 7.161 7.628 -0.467 RESID 131 (K): N 116.788 116.788 119.497 -2.709 RESID 131 (K): C 177.725 177.725 178.568 -0.843 RESID 131 (K): CA 59.987 59.987 59.770 0.217 RESID 131 (K): CB 31.065 31.065 32.160 -1.095 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.644 -1.618 RESID 132 (R): C 179.174 179.174 178.746 0.428 RESID 132 (R): CA 59.443 59.443 59.571 -0.128 RESID 132 (R): CB 28.352 28.352 30.018 -1.666 RESID 132 (R): H 7.443 7.443 7.766 -0.323 RESID 133 (W): N 122.221 122.221 118.541 3.680 RESID 133 (W): C 178.412 178.412 178.933 -0.521 RESID 133 (W): CA 57.964 57.964 58.846 -0.882 RESID 133 (W): CB 28.473 28.473 28.584 -0.111 RESID 133 (W): H 7.838 7.838 7.533 0.305 RESID 134 (I): N 119.651 119.651 119.998 -0.347 RESID 134 (I): C 178.206 178.206 178.248 -0.042 RESID 134 (I): CA 64.967 64.967 65.771 -0.804 RESID 134 (I): CB 36.899 36.899 37.443 -0.544 RESID 134 (I): H 8.356 8.356 7.902 0.454 RESID 135 (I): N 121.563 121.563 119.999 1.564 RESID 135 (I): C 178.458 178.458 178.070 0.388 RESID 135 (I): CA 65.746 65.746 65.354 0.392 RESID 135 (I): CB 36.587 36.587 37.681 -1.093 RESID 135 (I): H 8.721 8.721 8.113 0.608 RESID 136 (L): N 122.910 122.910 120.903 2.007 RESID 136 (L): C 180.667 180.667 178.820 1.847 RESID 136 (L): CA 58.362 58.362 58.023 0.339 RESID 136 (L): CB 40.278 40.278 41.362 -1.084 RESID 136 (L): H 8.195 8.195 8.207 -0.012 RESID 137 (G): N 108.300 108.300 106.755 1.545 RESID 137 (G): C 175.559 175.559 176.112 -0.553 RESID 137 (G): CA 47.114 47.114 47.138 -0.024 RESID 137 (G): H 8.104 8.104 7.980 0.124 RESID 138 (L): N 123.101 123.101 122.535 0.566 RESID 138 (L): C 178.850 178.850 178.616 0.234 RESID 138 (L): CA 57.568 57.568 57.733 -0.164 RESID 138 (L): CB 40.986 40.986 41.576 -0.590 RESID 138 (L): H 9.333 9.333 8.312 1.021 RESID 139 (N): N 117.852 117.852 117.624 0.228 RESID 139 (N): C 177.742 177.742 177.315 0.427 RESID 139 (N): CA 56.533 56.533 56.491 0.042 RESID 139 (N): CB 38.540 38.540 38.327 0.213 RESID 139 (N): H 8.600 8.600 8.296 0.304 RESID 140 (K): N 119.693 119.693 120.500 -0.807 RESID 140 (K): C 178.941 178.941 178.990 -0.049 RESID 140 (K): CA 59.532 59.532 58.426 1.106 RESID 140 (K): CB 31.590 31.590 31.957 -0.367 RESID 140 (K): H 7.498 7.498 7.527 -0.029 RESID 141 (I): N 120.496 120.496 120.163 0.333 RESID 141 (I): C 178.242 178.242 177.321 0.921 RESID 141 (I): CA 64.715 64.715 65.696 -0.981 RESID 141 (I): CB 37.361 37.361 38.052 -0.691 RESID 141 (I): H 7.830 7.830 7.791 0.039 RESID 142 (V): N 118.907 118.907 120.957 -2.050 RESID 142 (V): C 178.837 178.837 177.556 1.281 RESID 142 (V): CA 65.073 65.073 65.908 -0.835 RESID 142 (V): CB 30.815 30.815 31.985 -1.170 RESID 142 (V): H 8.405 8.405 8.170 0.235 RESID 143 (R): N 118.053 118.053 116.749 1.304 RESID 143 (R): C 177.905 177.905 177.664 0.241 RESID 143 (R): CA 57.985 57.985 58.308 -0.323 RESID 143 (R): CB 29.022 29.022 30.260 -1.238 RESID 143 (R): H 7.497 7.497 7.864 -0.367 RESID 144 (M): N 117.938 117.938 116.483 1.455 RESID 144 (M): C 177.038 177.038 176.365 0.673 RESID 144 (M): CA 57.002 57.002 57.700 -0.698 RESID 144 (M): CB 31.937 31.937 33.580 -1.643 RESID 144 (M): H 7.794 7.794 7.458 0.336 RESID 145 (Y): N 117.996 117.996 114.135 3.861 RESID 145 (Y): C 175.823 175.823 175.048 0.775 RESID 145 (Y): CA 58.392 58.392 59.793 -1.401 RESID 145 (Y): CB 38.055 38.055 36.415 1.640 RESID 145 (Y): H 7.957 7.957 8.058 -0.101 RESID 146 (S): N 117.703 117.703 118.733 -1.030 RESID 146 (S): CA 55.843 55.843 55.637 0.206 RESID 146 (S): CB 62.819 62.819 64.872 -2.053 RESID 146 (S): H 7.816 7.816 8.298 -0.482 RESID 147 (P): C 177.307 177.307 175.787 1.520 RESID 147 (P): CA 62.982 62.982 62.910 0.072 RESID 147 (P): CB 31.105 31.105 32.632 -1.527 RESID 148 (T): N 114.189 114.189 111.453 2.736 RESID 148 (T): C 174.384 174.384 173.351 1.033 RESID 148 (T): CA 61.754 61.754 61.333 0.421 RESID 148 (T): CB 69.126 69.126 70.501 -1.375 RESID 148 (T): H 8.243 8.243 7.472 0.771 RESID 149 (S): N 118.039 118.039 118.335 -0.296 RESID 149 (S): C 176.049 176.049 172.767 3.282 RESID 149 (S): CA 57.084 57.084 58.922 -1.838 RESID 149 (S): CB 63.773 63.773 63.088 0.685 RESID 149 (S): H 8.209 8.209 8.649 -0.440 RESID 150 (I): N 123.218 123.218 120.969 2.249 RESID 150 (I): C 175.838 175.838 175.155 0.683 RESID 150 (I): CA 61.409 61.409 61.727 -0.318 RESID 150 (I): CB 37.304 37.304 37.948 -0.644 RESID 150 (I): H 8.462 8.462 8.055 0.407 RESID 151 (L): N 120.025 120.025 123.700 -3.675 RESID 151 (L): C 177.716 177.716 176.487 1.229 RESID 151 (L): CA 56.064 56.064 57.599 -1.536 RESID 151 (L): CB 40.557 40.557 41.394 -0.837 RESID 151 (L): H 7.571 7.571 8.085 -0.514 RESID 152 (D): N 116.908 116.908 112.953 3.955 RESID 152 (D): C 175.895 175.895 175.652 0.243 RESID 152 (D): CA 53.746 53.746 53.088 0.658 RESID 152 (D): CB 41.286 41.286 40.098 1.188 RESID 152 (D): H 7.630 7.630 8.333 -0.703 RESID 153 (I): N 122.319 122.319 123.925 -1.606 RESID 153 (I): C 173.853 173.853 174.779 -0.926 RESID 153 (I): CA 59.638 59.638 60.864 -1.226 RESID 153 (I): CB 34.747 34.747 35.800 -1.053 RESID 153 (I): H 7.403 7.403 7.537 -0.134 RESID 154 (R): N 124.387 124.387 126.034 -1.647 RESID 154 (R): C 175.827 175.827 175.116 0.711 RESID 154 (R): CA 53.765 53.765 53.955 -0.190 RESID 154 (R): CB 31.680 31.680 32.702 -1.022 RESID 154 (R): H 8.139 8.139 7.898 0.241 RESID 155 (Q): N 127.249 127.249 125.452 1.797 RESID 155 (Q): C 177.138 177.138 176.273 0.865 RESID 155 (Q): CA 55.402 55.402 56.188 -0.786 RESID 155 (Q): CB 26.369 26.369 29.022 -2.653 RESID 155 (Q): H 7.672 7.672 7.672 0.000 RESID 156 (G): N 116.938 116.938 113.549 3.389 RESID 156 (G): C 173.487 173.487 174.883 -1.396 RESID 156 (G): CA 44.636 44.636 43.366 1.270 RESID 156 (G): H 9.758 9.758 8.873 0.885 RESID 157 (P): C 177.032 177.032 177.520 -0.488 RESID 157 (P): CA 65.230 65.230 64.685 0.545 RESID 157 (P): CB 29.734 29.734 32.161 -2.427 RESID 158 (K): N 115.461 115.461 117.076 -1.615 RESID 158 (K): C 175.647 175.647 175.813 -0.166 RESID 158 (K): CA 53.583 53.583 55.268 -1.685 RESID 158 (K): CB 31.253 31.253 33.157 -1.903 RESID 158 (K): H 8.450 8.450 8.009 0.441 RESID 159 (E): N 126.095 126.095 121.501 4.594 RESID 159 (E): C 174.613 174.613 174.856 -0.243 RESID 159 (E): CA 53.043 53.043 53.672 -0.630 RESID 159 (E): CB 30.960 30.960 30.346 0.614 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.219 -0.238 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.882 3.405 RESID 161 (F): C 176.802 176.802 176.918 -0.116 RESID 161 (F): CA 62.535 62.535 62.400 0.135 RESID 161 (F): CB 38.448 38.448 39.762 -1.314 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.501 -1.489 RESID 162 (R): C 177.306 177.306 177.818 -0.512 RESID 162 (R): CA 59.309 59.309 59.115 0.194 RESID 162 (R): CB 28.973 28.973 29.018 -0.045 RESID 162 (R): H 8.971 8.971 8.277 0.694 RESID 163 (D): N 119.311 119.311 120.248 -0.937 RESID 163 (D): C 178.200 178.200 177.697 0.503 RESID 163 (D): CA 56.674 56.674 56.535 0.139 RESID 163 (D): CB 39.404 39.404 40.773 -1.369 RESID 163 (D): H 6.904 6.904 7.728 -0.824 RESID 164 (Y): N 124.751 124.751 121.819 2.932 RESID 164 (Y): C 175.827 175.827 177.616 -1.789 RESID 164 (Y): CA 59.022 59.022 60.893 -1.871 RESID 164 (Y): CB 37.334 37.334 38.219 -0.885 RESID 164 (Y): H 7.530 7.530 7.609 -0.078 RESID 165 (V): N 120.451 120.451 118.888 1.563 RESID 165 (V): C 177.809 177.809 177.710 0.099 RESID 165 (V): CA 65.890 65.890 66.811 -0.921 RESID 165 (V): CB 30.516 30.516 31.089 -0.573 RESID 165 (V): H 8.199 8.199 7.981 0.218 RESID 166 (D): N 117.911 117.911 119.449 -1.538 RESID 166 (D): C 178.810 178.810 178.607 0.203 RESID 166 (D): CA 57.211 57.211 57.398 -0.187 RESID 166 (D): CB 40.419 40.419 40.593 -0.174 RESID 166 (D): H 7.436 7.436 7.763 -0.327 RESID 167 (R): N 119.417 119.417 119.468 -0.051 RESID 167 (R): C 178.956 178.956 178.867 0.089 RESID 167 (R): CA 59.500 59.500 58.936 0.564 RESID 167 (R): CB 29.748 29.748 29.849 -0.101 RESID 167 (R): H 7.846 7.846 7.915 -0.069 RESID 168 (F): N 124.802 124.802 121.690 3.112 RESID 168 (F): C 177.173 177.173 177.028 0.145 RESID 168 (F): CA 61.738 61.738 61.915 -0.177 RESID 168 (F): CB 38.397 38.397 38.770 -0.374 RESID 168 (F): H 8.937 8.937 8.581 0.356 RESID 169 (Y): N 116.773 116.773 119.511 -2.738 RESID 169 (Y): C 178.933 178.933 177.348 1.585 RESID 169 (Y): CA 62.795 62.795 61.848 0.947 RESID 169 (Y): CB 36.463 36.463 38.609 -2.146 RESID 169 (Y): H 8.588 8.588 8.723 -0.135 RESID 170 (K): N 121.137 121.137 119.611 1.526 RESID 170 (K): C 179.460 179.460 178.979 0.481 RESID 170 (K): CA 59.469 59.469 59.883 -0.414 RESID 170 (K): CB 31.416 31.416 32.325 -0.909 RESID 170 (K): H 8.188 8.188 8.353 -0.165 RESID 171 (T): N 117.164 117.164 116.036 1.128 RESID 171 (T): C 175.757 175.757 176.161 -0.404 RESID 171 (T): CA 65.985 65.985 66.170 -0.185 RESID 171 (T): CB 67.866 67.866 68.660 -0.794 RESID 171 (T): H 7.593 7.593 7.919 -0.326 RESID 172 (L): N 122.652 122.652 122.435 0.217 RESID 172 (L): C 178.272 178.272 177.905 0.367 RESID 172 (L): CA 57.093 57.093 57.530 -0.437 RESID 172 (L): CB 41.061 41.061 41.439 -0.378 RESID 172 (L): H 7.822 7.822 8.042 -0.220 RESID 173 (R): N 116.836 116.836 118.062 -1.226 RESID 173 (R): C 177.861 177.861 177.615 0.246 RESID 173 (R): CA 57.454 57.454 58.322 -0.868 RESID 173 (R): CB 28.836 28.836 29.726 -0.890 RESID 173 (R): H 7.868 7.868 7.911 -0.043 RESID 174 (A): N 122.072 122.072 119.180 2.892 RESID 174 (A): C 178.754 178.754 177.238 1.516 RESID 174 (A): CA 53.140 53.140 52.321 0.819 RESID 174 (A): CB 17.696 17.696 19.113 -1.417 RESID 174 (A): H 7.502 7.502 7.268 0.234 RESID 175 (E): N 118.608 118.608 119.243 -0.635 RESID 175 (E): CA 56.862 56.862 55.569 1.293 RESID 175 (E): CB 29.061 29.061 30.521 -1.460 RESID 175 (E): H 7.891 7.891 7.375 0.516 RESID 176 (Q): C 176.010 176.010 174.650 1.360 RESID 176 (Q): CA 55.871 55.871 54.882 0.989 RESID 176 (Q): CB 27.612 27.612 27.064 0.548 RESID 177 (A): N 123.211 123.211 124.919 -1.708 RESID 177 (A): C 177.935 177.935 175.707 2.228 RESID 177 (A): CA 52.492 52.492 50.738 1.754 RESID 177 (A): CB 18.267 18.267 21.313 -3.046 RESID 177 (A): H 7.910 7.910 7.730 0.180 RESID 178 (S): N 114.405 114.405 114.611 -0.206 RESID 178 (S): C 174.829 174.829 176.472 -1.643 RESID 178 (S): CA 57.818 57.818 58.027 -0.209 RESID 178 (S): CB 63.324 63.324 64.477 -1.153 RESID 178 (S): H 8.050 8.050 8.398 -0.348 RESID 179 (Q): N 121.601 121.601 122.639 -1.038 RESID 179 (Q): CA 56.477 56.477 59.249 -2.772 RESID 179 (Q): CB 28.612 28.612 28.683 -0.071 RESID 179 (Q): H 8.387 8.387 8.959 -0.572 RESID 182 (K): C 177.038 177.038 178.845 -1.807 RESID 183 (N): N 119.440 119.440 118.910 0.530 RESID 183 (N): C 175.535 175.535 177.103 -1.568 RESID 183 (N): CA 53.510 53.510 56.070 -2.560 RESID 183 (N): CB 38.063 38.063 38.292 -0.229 RESID 183 (N): H 8.361 8.361 8.314 0.047 RESID 184 (A): N 123.874 123.874 122.127 1.747 RESID 184 (A): C 178.395 178.395 179.461 -1.066 RESID 184 (A): CA 53.252 53.252 55.095 -1.843 RESID 184 (A): CB 18.013 18.013 18.302 -0.289 RESID 184 (A): H 8.113 8.113 7.631 0.482 RESID 185 (A): N 122.374 122.374 121.258 1.116 RESID 185 (A): C 179.011 179.011 179.393 -0.382 RESID 185 (A): CA 52.991 52.991 55.593 -2.602 RESID 185 (A): CB 17.509 17.509 18.457 -0.948 RESID 185 (A): H 8.228 8.228 7.861 0.367 RESID 186 (T): N 114.868 114.868 111.390 3.478 RESID 186 (T): C 175.524 175.524 176.593 -1.069 RESID 186 (T): CA 64.805 64.805 65.905 -1.100 RESID 186 (T): CB 68.599 68.599 68.819 -0.220 RESID 186 (T): H 8.065 8.065 8.018 0.047 RESID 187 (E): N 120.429 120.429 121.071 -0.642 RESID 187 (E): C 177.966 177.966 177.774 0.192 RESID 187 (E): CA 59.121 59.121 58.605 0.515 RESID 187 (E): CB 28.388 28.388 30.294 -1.906 RESID 187 (E): H 8.501 8.501 8.159 0.342 RESID 188 (T): N 113.138 113.138 110.003 3.135 RESID 188 (T): C 176.432 176.432 175.878 0.554 RESID 188 (T): CA 64.518 64.518 63.374 1.144 RESID 188 (T): CB 68.412 68.412 70.464 -2.052 RESID 188 (T): H 7.655 7.655 8.186 -0.531 RESID 189 (L): N 123.675 123.675 124.835 -1.160 RESID 189 (L): C 177.464 177.464 177.720 -0.256 RESID 189 (L): CA 57.020 57.020 57.936 -0.916 RESID 189 (L): CB 41.061 41.061 41.752 -0.691 RESID 189 (L): H 7.774 7.774 7.781 -0.007 RESID 190 (L): N 119.986 119.986 119.352 0.634 RESID 190 (L): C 180.380 180.380 177.884 2.496 RESID 190 (L): CA 57.020 57.020 57.352 -0.333 RESID 190 (L): CB 40.622 40.622 41.234 -0.612 RESID 190 (L): H 7.555 7.555 7.636 -0.081 RESID 191 (V): N 117.204 117.204 114.643 2.561 RESID 191 (V): C 177.419 177.419 178.824 -1.405 RESID 191 (V): CA 65.633 65.633 65.387 0.246 RESID 191 (V): CB 30.956 30.956 31.707 -0.751 RESID 191 (V): H 7.362 7.362 7.447 -0.085 RESID 192 (Q): N 117.410 117.410 121.352 -3.942 RESID 192 (Q): C 177.688 177.688 177.702 -0.014 RESID 192 (Q): CA 58.390 58.390 58.569 -0.179 RESID 192 (Q): CB 27.993 27.993 28.630 -0.637 RESID 192 (Q): H 7.833 7.833 8.574 -0.741 RESID 193 (N): N 115.828 115.828 115.264 0.564 RESID 193 (N): C 174.885 174.885 173.970 0.915 RESID 193 (N): CA 52.412 52.412 52.792 -0.380 RESID 193 (N): CB 37.762 37.762 39.220 -1.458 RESID 193 (N): H 7.754 7.754 8.445 -0.691 RESID 194 (A): N 124.973 124.973 122.650 2.323 RESID 194 (A): C 175.707 175.707 176.782 -1.075 RESID 194 (A): CA 51.299 51.299 51.935 -0.636 RESID 194 (A): CB 17.899 17.899 19.615 -1.716 RESID 194 (A): H 7.223 7.223 7.480 -0.257 RESID 195 (N): N 119.681 119.681 119.741 -0.060 RESID 195 (N): C 172.979 172.979 175.364 -2.385 RESID 195 (N): CA 50.977 50.977 52.233 -1.256 RESID 195 (N): CB 34.826 34.826 37.674 -2.848 RESID 195 (N): H 8.998 8.998 8.284 0.714 RESID 196 (P): C 178.957 178.957 178.180 0.777 RESID 196 (P): CA 66.313 66.313 66.033 0.280 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.228 -0.256 RESID 197 (D): C 179.114 179.114 178.264 0.850 RESID 197 (D): CA 56.882 56.882 56.288 0.594 RESID 197 (D): CB 40.323 40.323 40.739 -0.416 RESID 197 (D): H 7.626 7.626 9.198 -1.572 RESID 198 (C): N 116.920 116.920 120.003 -3.083 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.540 1.572 RESID 198 (C): CB 27.065 27.065 27.723 -0.658 RESID 198 (C): H 8.484 8.484 7.983 0.501 RESID 199 (K): N 122.047 122.047 121.163 0.884 RESID 199 (K): C 178.115 178.115 178.575 -0.460 RESID 199 (K): CA 60.964 60.964 60.107 0.857 RESID 199 (K): CB 31.374 31.374 32.384 -1.010 RESID 199 (K): H 9.403 9.403 8.598 0.805 RESID 200 (T): N 113.368 113.368 112.651 0.717 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.761 0.458 RESID 200 (T): CB 68.305 68.305 68.408 -0.103 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.421 -1.249 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.413 0.951 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.031 -0.522 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.232 -1.666 RESID 205 (L): C 178.468 178.468 177.508 0.960 RESID 205 (L): CA 55.890 55.890 54.103 1.787 RESID 205 (L): CB 41.396 41.396 42.804 -1.408 RESID 205 (L): H 7.325 7.325 7.184 0.141 RESID 206 (G): N 104.977 104.977 107.514 -2.537 RESID 206 (G): C 171.732 171.732 175.021 -3.289 RESID 206 (G): CA 43.912 43.912 44.295 -0.383 RESID 206 (G): H 7.392 7.392 8.400 -1.008 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.981 3.009 RESID 208 (G): C 174.548 174.548 173.577 0.971 RESID 208 (G): CA 44.911 44.911 44.446 0.466 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 123.921 -0.250 RESID 209 (A): C 177.737 177.737 177.174 0.563 RESID 209 (A): CA 52.003 52.003 52.599 -0.596 RESID 209 (A): CB 18.649 18.649 19.608 -0.959 RESID 209 (A): H 7.060 7.060 7.627 -0.567 RESID 210 (T): N 113.573 113.573 117.109 -3.536 RESID 210 (T): C 175.876 175.876 175.710 0.166 RESID 210 (T): CA 59.969 59.969 61.068 -1.099 RESID 210 (T): CB 70.921 70.921 70.162 0.759 RESID 210 (T): H 8.509 8.509 8.220 0.289 RESID 211 (L): N 122.818 122.818 125.796 -2.978 RESID 211 (L): C 179.156 179.156 178.384 0.772 RESID 211 (L): CA 57.717 57.717 58.353 -0.636 RESID 211 (L): CB 40.094 40.094 41.511 -1.417 RESID 211 (L): H 8.808 8.808 8.731 0.077 RESID 212 (E): N 117.954 117.954 118.405 -0.451 RESID 212 (E): C 179.562 179.562 179.003 0.559 RESID 212 (E): CA 59.912 59.912 60.108 -0.196 RESID 212 (E): CB 28.175 28.175 28.852 -0.677 RESID 212 (E): H 8.486 8.486 8.946 -0.460 RESID 213 (E): N 120.923 120.923 119.155 1.768 RESID 213 (E): C 180.145 180.145 179.220 0.925 RESID 213 (E): CA 59.008 59.008 59.351 -0.343 RESID 213 (E): CB 28.702 28.702 29.328 -0.626 RESID 213 (E): H 7.686 7.686 7.445 0.241 RESID 214 (M): N 120.367 120.367 119.096 1.271 RESID 214 (M): C 177.479 177.479 178.402 -0.923 RESID 214 (M): CA 59.799 59.799 59.763 0.036 RESID 214 (M): CB 32.189 32.189 32.681 -0.492 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.318 -2.053 RESID 215 (M): C 179.727 179.727 178.154 1.573 RESID 215 (M): CA 58.940 58.940 58.581 0.359 RESID 215 (M): CB 31.807 31.807 32.107 -0.300 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 114.938 2.127 RESID 216 (T): C 176.723 176.723 177.258 -0.535 RESID 216 (T): CA 66.075 66.075 66.571 -0.496 RESID 216 (T): CB 68.120 68.120 68.617 -0.497 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.525 -0.499 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.313 -4.995 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.885 2.060 RESID 218 (C): CB 27.627 27.627 28.194 -0.567 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.572 0.977 RESID 219 (Q): C 176.515 176.515 176.310 0.205 RESID 219 (Q): CA 57.863 57.863 57.308 0.555 RESID 219 (Q): CB 27.685 27.685 28.907 -1.222 RESID 219 (Q): H 7.437 7.437 7.430 0.007 RESID 220 (G): N 110.115 110.115 114.005 -3.890 RESID 220 (G): C 174.546 174.546 174.050 0.496 RESID 220 (G): CA 44.931 44.931 45.419 -0.488 RESID 220 (G): H 8.555 8.555 8.701 -0.146 N HA C CA CB H RESID 3 (V): -0.384 ----- -0.292 -1.831 -2.167 -0.107 RESID 4 (Q): 0.698 ----- 1.025 0.137 -0.806 -0.257 RESID 5 (N): 0.989 ----- 0.019 -3.441 -0.935 -0.068 RESID 6 (L): -2.887 ----- 1.369 -0.250 -1.434 -0.468 RESID 7 (Q): -1.594 ----- -0.087 0.282 -0.434 -0.452 RESID 8 (G): 0.688 ----- 0.230 -0.062 ----- 0.472 RESID 9 (Q): 1.036 ----- -0.330 -1.199 -0.674 -0.184 RESID 10 (M): -1.525 ----- -0.056 -0.658 -0.694 -0.216 RESID 11 (V): -3.630 ----- -0.048 0.285 -1.634 0.047 RESID 12 (H): -1.279 ----- ----- 0.763 0.927 0.139 RESID 13 (Q): -0.898 ----- -0.005 -0.441 0.602 0.163 RESID 14 (A): -2.930 ----- 0.122 -0.539 -1.582 -0.096 RESID 15 (I): -0.344 ----- -1.860 -0.242 -0.673 -0.264 RESID 16 (S): 1.208 ----- -0.007 -0.876 -1.185 -0.023 RESID 17 (P): ----- ----- 0.617 -0.381 -0.710 ----- RESID 18 (R): -0.034 ----- 0.678 -0.140 -0.570 0.252 RESID 19 (T): 1.122 ----- -0.755 -1.120 -0.715 0.229 RESID 20 (L): 0.038 ----- -0.284 -0.774 -1.270 -0.459 RESID 21 (N): -1.275 ----- -0.112 -0.917 -0.549 0.178 RESID 22 (A): -1.219 ----- ----- -0.691 -0.721 -0.345 RESID 23 (W): ----- ----- -2.211 -2.095 -0.544 ----- RESID 24 (V): 0.051 ----- 0.411 0.008 -0.556 0.083 RESID 25 (K): -3.463 ----- 0.040 -1.040 -1.540 0.171 RESID 26 (V): ----- ----- -0.360 -1.200 ----- ----- RESID 27 (V): 1.633 ----- 1.224 -0.860 -0.931 -0.155 RESID 28 (E): 0.988 ----- -0.658 -0.521 -0.558 0.585 RESID 29 (E): -2.167 ----- -0.392 -0.087 -0.362 -0.043 RESID 30 (K): -4.136 ----- 0.941 0.871 1.509 -0.022 RESID 31 (A): 0.028 ----- -3.145 -2.126 -1.862 0.370 RESID 32 (F): -0.100 ----- 0.404 2.783 -1.593 -0.325 RESID 33 (S): -5.206 ----- -1.176 -0.346 0.220 -0.373 RESID 34 (P): ----- ----- 0.185 0.326 -1.017 ----- RESID 35 (E): 0.490 ----- -1.177 -0.671 0.283 -0.270 RESID 36 (V): -2.540 ----- -1.169 -1.524 -0.551 0.151 RESID 37 (I): -0.946 ----- 0.402 0.023 -1.429 -0.089 RESID 38 (P): ----- ----- 1.343 -1.050 -1.762 ----- RESID 39 (M): -0.776 ----- -1.095 -0.002 -0.750 -0.591 RESID 40 (F): -0.111 ----- 1.454 -0.214 -1.249 -0.143 RESID 41 (S): 0.222 ----- 0.347 1.130 ----- 0.321 RESID 42 (A): -0.293 ----- 0.115 -0.284 -1.460 0.274 RESID 44 (S): 0.215 ----- 0.549 -0.049 -0.281 -0.200 RESID 45 (E): 1.955 ----- 0.560 0.206 -1.245 -0.175 RESID 46 (G): 3.540 ----- 0.557 0.176 ----- 0.638 RESID 47 (A): -4.626 ----- 1.204 0.657 -0.166 -0.089 RESID 48 (T): -6.643 ----- -0.103 -0.688 0.542 0.632 RESID 49 (P): ----- ----- -1.548 0.416 -1.928 ----- RESID 50 (Q): -0.853 ----- 0.923 0.680 0.079 0.102 RESID 51 (D): 0.067 ----- -0.810 -0.109 0.143 0.195 RESID 52 (L): 0.430 ----- -0.041 -0.366 -2.287 -0.273 RESID 53 (N): 0.726 ----- 0.525 -0.113 -1.751 0.217 RESID 54 (T): 2.158 ----- 0.244 -0.099 -1.198 0.362 RESID 55 (M): 0.088 ----- 0.091 0.378 -0.435 -0.078 RESID 56 (L): 0.049 ----- -0.117 -0.482 -1.184 0.470 RESID 57 (N): -1.010 ----- -0.252 -1.554 -1.168 -0.182 RESID 58 (T): -3.270 ----- -0.980 -1.631 -0.158 -0.348 RESID 59 (V): 5.052 ----- -1.011 2.038 -1.288 -0.210 RESID 60 (G): 2.641 ----- -0.841 -2.371 ----- 0.634 RESID 61 (G): 0.506 ----- -1.450 -1.075 ----- -0.187 RESID 62 (H): -2.774 ----- ----- -0.626 0.597 0.454 RESID 63 (Q): -4.818 ----- 1.128 0.270 -1.490 0.367 RESID 64 (A): 0.306 ----- 1.424 -0.607 -1.216 0.251 RESID 65 (A): 0.322 ----- -0.068 -0.600 -1.008 -0.299 RESID 66 (M): -3.015 ----- 1.393 -2.792 -2.897 -0.148 RESID 67 (Q): 1.262 ----- 0.179 -0.768 -1.925 -0.055 RESID 68 (M): 0.996 ----- 0.753 0.707 -0.152 -0.167 RESID 69 (L): 3.227 ----- -0.469 0.514 -0.425 -0.180 RESID 70 (K): -0.667 ----- 0.156 -0.847 -1.456 -0.041 RESID 71 (E): 1.314 ----- 0.119 -0.044 -0.787 0.236 RESID 72 (T): 0.363 ----- -0.523 -0.390 -0.570 0.081 RESID 73 (I): 0.901 ----- -0.750 -0.710 -0.876 -0.246 RESID 74 (N): -0.670 ----- 1.223 -0.950 -1.317 -0.355 RESID 75 (E): 1.840 ----- 0.941 -0.428 -1.006 0.058 RESID 76 (E): 2.114 ----- 0.973 -0.687 -2.300 -0.002 RESID 77 (A): 3.033 ----- -0.687 -0.432 -1.337 0.311 RESID 78 (A): -0.481 ----- 1.150 -0.399 -1.486 -0.233 RESID 79 (E): 2.055 ----- 0.095 -0.779 -1.206 -0.028 RESID 80 (W): -1.378 ----- 1.633 0.622 -0.879 -0.444 RESID 81 (D): 1.329 ----- 0.174 0.244 -1.431 -0.015 RESID 82 (R): 2.333 ----- -0.456 0.543 -0.410 0.367 RESID 83 (L): -0.558 ----- -0.464 -1.735 -0.763 -0.176 RESID 84 (H): 1.675 ----- ----- -0.066 -2.312 -0.130 RESID 85 (P): ----- ----- 0.441 0.233 -1.284 ----- RESID 86 (V): 1.043 ----- 0.935 -0.908 -0.249 -0.124 RESID 87 (H): -0.070 ----- ----- -0.049 -1.615 0.319 RESID 88 (A): -0.679 ----- -0.407 -0.691 -1.084 -0.070 RESID 89 (G): 0.158 ----- -1.712 -0.113 ----- -0.295 RESID 90 (P): ----- ----- 0.665 0.032 -1.221 ----- RESID 91 (I): 0.101 ----- -0.351 -0.048 -0.187 0.042 RESID 92 (A): 0.146 ----- -1.900 -0.868 -1.443 -0.101 RESID 93 (P): ----- ----- 0.981 -0.875 -1.246 ----- RESID 94 (G): 8.587 ----- 0.326 -0.042 ----- 0.480 RESID 95 (Q): 1.495 ----- 0.057 -0.195 -2.562 -0.099 RESID 96 (M): 1.306 ----- 0.631 0.040 -1.661 0.012 RESID 97 (R): -2.905 ----- -0.955 -1.694 -2.358 0.083 RESID 98 (E): -1.578 ----- -0.462 -1.035 -0.874 -0.090 RESID 99 (P): ----- ----- 0.850 0.211 ----- ----- RESID 100 (R): 1.734 ----- -0.003 -2.366 -2.137 1.153 RESID 101 (G): 7.926 ----- -0.014 0.633 ----- 2.366 RESID 102 (S): -0.469 ----- 1.116 -0.708 -1.003 0.778 RESID 103 (D): -0.467 ----- 1.714 -0.612 0.229 -0.045 RESID 104 (I): 7.078 ----- -3.804 1.290 -1.722 -0.092 RESID 105 (A): -5.703 ----- -0.325 -1.541 -1.548 -0.653 RESID 106 (G): -4.321 ----- -1.768 -0.814 ----- -0.367 RESID 107 (T): -1.351 ----- 1.227 -1.475 -0.744 0.235 RESID 108 (T): -5.407 ----- -0.706 -1.142 -0.909 -0.519 RESID 109 (S): -3.606 ----- 0.912 -3.588 1.206 -0.857 RESID 110 (T): -3.823 ----- 0.429 -2.482 0.551 0.458 RESID 111 (L): -2.765 ----- -0.056 -1.247 -1.534 0.140 RESID 112 (Q): -1.803 ----- 1.779 -0.586 -0.906 -0.644 RESID 113 (E): 2.522 ----- -1.290 -0.976 -0.374 -0.880 RESID 114 (Q): -1.392 ----- -0.534 0.211 -1.973 -0.266 RESID 115 (I): -1.599 ----- 1.406 0.191 -0.458 -0.071 RESID 116 (G): 3.324 ----- -0.723 -0.141 ----- -0.123 RESID 117 (W): -1.583 ----- 0.698 1.932 -2.448 0.157 RESID 118 (M): -1.149 ----- 0.111 0.434 0.899 0.090 RESID 119 (T): -4.310 ----- -0.762 -0.830 -0.118 -0.006 RESID 120 (H): 0.097 ----- ----- -0.294 -3.093 -0.597 RESID 121 (N): -0.693 ----- -1.272 -2.397 0.673 -0.423 RESID 123 (P): ----- ----- 1.235 0.483 -0.447 ----- RESID 124 (I): 0.571 ----- 1.578 0.670 -1.169 -0.381 RESID 125 (P): ----- ----- -0.089 0.381 -2.261 ----- RESID 126 (V): -2.821 ----- -0.635 -0.180 -0.830 0.920 RESID 127 (G): -1.835 ----- -0.923 -0.490 ----- -0.709 RESID 128 (E): -0.386 ----- 0.782 -1.161 -1.050 -0.081 RESID 129 (I): 1.445 ----- -1.145 -0.143 -0.497 0.062 RESID 130 (Y): -2.298 ----- 1.171 -4.655 -1.960 -0.467 RESID 131 (K): -2.709 ----- -0.843 0.217 -1.095 0.077 RESID 132 (R): -1.618 ----- 0.428 -0.128 -1.666 -0.323 RESID 133 (W): 3.680 ----- -0.521 -0.882 -0.111 0.305 RESID 134 (I): -0.347 ----- -0.042 -0.804 -0.544 0.454 RESID 135 (I): 1.564 ----- 0.388 0.392 -1.093 0.608 RESID 136 (L): 2.007 ----- 1.847 0.339 -1.084 -0.012 RESID 137 (G): 1.545 ----- -0.553 -0.024 ----- 0.124 RESID 138 (L): 0.566 ----- 0.234 -0.164 -0.590 1.021 RESID 139 (N): 0.228 ----- 0.427 0.042 0.213 0.304 RESID 140 (K): -0.807 ----- -0.049 1.106 -0.367 -0.029 RESID 141 (I): 0.333 ----- 0.921 -0.981 -0.691 0.039 RESID 142 (V): -2.050 ----- 1.281 -0.835 -1.170 0.235 RESID 143 (R): 1.304 ----- 0.241 -0.323 -1.238 -0.367 RESID 144 (M): 1.455 ----- 0.673 -0.698 -1.643 0.336 RESID 145 (Y): 3.861 ----- 0.775 -1.401 1.640 -0.101 RESID 146 (S): -1.030 ----- ----- 0.206 -2.053 -0.482 RESID 147 (P): ----- ----- 1.520 0.072 -1.527 ----- RESID 148 (T): 2.736 ----- 1.033 0.421 -1.375 0.771 RESID 149 (S): -0.296 ----- 3.282 -1.838 0.685 -0.440 RESID 150 (I): 2.249 ----- 0.683 -0.318 -0.644 0.407 RESID 151 (L): -3.675 ----- 1.229 -1.536 -0.837 -0.514 RESID 152 (D): 3.955 ----- 0.243 0.658 1.188 -0.703 RESID 153 (I): -1.606 ----- -0.926 -1.226 -1.053 -0.134 RESID 154 (R): -1.647 ----- 0.711 -0.190 -1.022 0.241 RESID 155 (Q): 1.797 ----- 0.865 -0.786 -2.653 0.000 RESID 156 (G): 3.389 ----- -1.396 1.270 ----- 0.885 RESID 157 (P): ----- ----- -0.488 0.545 -2.427 ----- RESID 158 (K): -1.615 ----- -0.166 -1.685 -1.903 0.441 RESID 159 (E): 4.594 ----- -0.243 -0.630 0.614 -0.621 RESID 160 (P): ----- ----- 0.597 -0.238 -0.571 ----- RESID 161 (F): 3.405 ----- -0.116 0.135 -1.314 0.227 RESID 162 (R): -1.489 ----- -0.512 0.194 -0.045 0.694 RESID 163 (D): -0.937 ----- 0.503 0.139 -1.369 -0.824 RESID 164 (Y): 2.932 ----- -1.789 -1.871 -0.885 -0.078 RESID 165 (V): 1.563 ----- 0.099 -0.921 -0.573 0.218 RESID 166 (D): -1.538 ----- 0.203 -0.187 -0.174 -0.327 RESID 167 (R): -0.051 ----- 0.089 0.564 -0.101 -0.069 RESID 168 (F): 3.112 ----- 0.145 -0.177 -0.374 0.356 RESID 169 (Y): -2.738 ----- 1.585 0.947 -2.146 -0.135 RESID 170 (K): 1.526 ----- 0.481 -0.414 -0.909 -0.165 RESID 171 (T): 1.128 ----- -0.404 -0.185 -0.794 -0.326 RESID 172 (L): 0.217 ----- 0.367 -0.437 -0.378 -0.220 RESID 173 (R): -1.226 ----- 0.246 -0.868 -0.890 -0.043 RESID 174 (A): 2.892 ----- 1.516 0.819 -1.417 0.234 RESID 175 (E): -0.635 ----- ----- 1.293 -1.460 0.516 RESID 176 (Q): ----- ----- 1.360 0.989 0.548 ----- RESID 177 (A): -1.708 ----- 2.228 1.754 -3.046 0.180 RESID 178 (S): -0.206 ----- -1.643 -0.209 -1.153 -0.348 RESID 179 (Q): -1.038 ----- ----- -2.772 -0.071 -0.572 RESID 182 (K): ----- ----- -1.807 ----- ----- ----- RESID 183 (N): 0.530 ----- -1.568 -2.560 -0.229 0.047 RESID 184 (A): 1.747 ----- -1.066 -1.843 -0.289 0.482 RESID 185 (A): 1.116 ----- -0.382 -2.602 -0.948 0.367 RESID 186 (T): 3.478 ----- -1.069 -1.100 -0.220 0.047 RESID 187 (E): -0.642 ----- 0.192 0.515 -1.906 0.342 RESID 188 (T): 3.135 ----- 0.554 1.144 -2.052 -0.531 RESID 189 (L): -1.160 ----- -0.256 -0.916 -0.691 -0.007 RESID 190 (L): 0.634 ----- 2.496 -0.333 -0.612 -0.081 RESID 191 (V): 2.561 ----- -1.405 0.246 -0.751 -0.085 RESID 192 (Q): -3.942 ----- -0.014 -0.179 -0.637 -0.741 RESID 193 (N): 0.564 ----- 0.915 -0.380 -1.458 -0.691 RESID 194 (A): 2.323 ----- -1.075 -0.636 -1.716 -0.257 RESID 195 (N): -0.060 ----- -2.385 -1.256 -2.848 0.714 RESID 196 (P): ----- ----- 0.777 0.280 -0.610 ----- RESID 197 (D): -0.256 ----- 0.850 0.594 -0.416 -1.572 RESID 198 (C): -3.083 ----- 0.546 1.572 -0.658 0.501 RESID 199 (K): 0.884 ----- -0.460 0.857 -1.010 0.805 RESID 200 (T): 0.717 ----- -0.140 0.458 -0.103 -0.187 RESID 201 (I): 0.998 ----- 0.118 -0.004 -0.586 -0.341 RESID 202 (L): -1.249 ----- 1.685 -0.627 -0.445 -0.082 RESID 203 (K): 0.951 ----- 1.245 0.393 -1.869 -0.047 RESID 204 (A): -0.522 ----- 1.203 1.148 -1.833 -0.343 RESID 205 (L): -1.666 ----- 0.960 1.787 -1.408 0.141 RESID 206 (G): -2.537 ----- -3.289 -0.383 ----- -1.008 RESID 207 (P): ----- ----- 0.507 -0.901 -1.159 ----- RESID 208 (G): 3.009 ----- 0.971 0.466 ----- 0.371 RESID 209 (A): -0.250 ----- 0.563 -0.596 -0.959 -0.567 RESID 210 (T): -3.536 ----- 0.166 -1.099 0.759 0.289 RESID 211 (L): -2.978 ----- 0.772 -0.636 -1.417 0.077 RESID 212 (E): -0.451 ----- 0.559 -0.196 -0.677 -0.460 RESID 213 (E): 1.768 ----- 0.925 -0.343 -0.626 0.241 RESID 214 (M): 1.271 ----- -0.923 0.036 -0.492 0.003 RESID 215 (M): -2.053 ----- 1.573 0.359 -0.300 0.277 RESID 216 (T): 2.127 ----- -0.535 -0.496 -0.497 0.252 RESID 217 (A): -1.281 ----- 0.991 -0.015 -0.499 -0.276 RESID 218 (C): -4.995 ----- 1.514 2.060 -0.567 -0.343 RESID 219 (Q): 0.977 ----- 0.205 0.555 -1.222 0.007 RESID 220 (G): -3.890 ----- 0.496 -0.488 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 196 Average Difference: 0.062 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 206 Average Difference: -0.105 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 214 Average Difference: 0.355 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 196 Average Difference: 0.932 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 196 Average Difference: 0.006 +/- 0.434 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.102 4.689 RESID 2 (I): C 175.063 175.063 174.695 0.368 RESID 2 (I): CA 60.065 60.065 59.784 0.281 RESID 2 (I): CB 36.867 36.867 41.205 -4.338 RESID 2 (I): H 8.831 8.831 8.026 0.805 RESID 3 (V): N 123.354 123.354 123.751 -0.397 RESID 3 (V): C 173.617 173.617 173.900 -0.283 RESID 3 (V): CA 58.823 58.823 60.677 -1.854 RESID 3 (V): CB 34.329 34.329 36.487 -2.158 RESID 3 (V): H 8.860 8.860 8.977 -0.117 RESID 4 (Q): N 122.481 122.481 121.759 0.722 RESID 4 (Q): C 176.888 176.888 175.873 1.015 RESID 4 (Q): CA 54.550 54.550 54.416 0.134 RESID 4 (Q): CB 29.830 29.830 30.642 -0.812 RESID 4 (Q): H 8.296 8.296 8.556 -0.260 RESID 5 (N): N 124.947 124.947 123.964 0.983 RESID 5 (N): C 177.119 177.119 177.100 0.019 RESID 5 (N): CA 50.735 50.735 54.179 -3.444 RESID 5 (N): CB 38.044 38.044 38.966 -0.922 RESID 5 (N): H 8.826 8.826 8.789 0.037 RESID 6 (L): N 119.183 119.183 122.082 -2.899 RESID 6 (L): C 178.117 178.117 176.757 1.360 RESID 6 (L): CA 56.988 56.988 57.241 -0.253 RESID 6 (L): CB 40.486 40.486 41.917 -1.431 RESID 6 (L): H 8.105 8.105 8.567 -0.462 RESID 7 (Q): N 116.388 116.388 117.985 -1.597 RESID 7 (Q): C 176.227 176.227 176.307 -0.080 RESID 7 (Q): CA 55.791 55.791 55.515 0.276 RESID 7 (Q): CB 27.704 27.704 28.159 -0.455 RESID 7 (Q): H 7.501 7.501 7.951 -0.450 RESID 8 (G): N 108.183 108.183 107.494 0.689 RESID 8 (G): C 174.173 174.173 173.938 0.235 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.440 1.047 RESID 9 (Q): C 175.131 175.131 175.455 -0.324 RESID 9 (Q): CA 53.886 53.886 55.077 -1.191 RESID 9 (Q): CB 28.735 28.735 29.403 -0.668 RESID 9 (Q): H 7.851 7.851 8.032 -0.181 RESID 10 (M): N 121.210 121.210 122.722 -1.512 RESID 10 (M): C 175.932 175.932 175.993 -0.061 RESID 10 (M): CA 53.785 53.785 54.384 -0.599 RESID 10 (M): CB 30.347 30.347 31.023 -0.676 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 124.004 -3.588 RESID 11 (V): C 174.205 174.205 174.183 0.022 RESID 11 (V): CA 59.235 59.235 58.977 0.258 RESID 11 (V): CB 34.596 34.596 36.267 -1.671 RESID 11 (V): H 9.040 9.040 8.988 0.052 RESID 12 (H): N 121.909 121.909 123.438 -1.529 RESID 12 (H): CA 56.870 56.870 55.520 1.350 RESID 12 (H): CB 31.668 31.668 30.772 0.896 RESID 12 (H): H 8.642 8.642 8.463 0.179 RESID 13 (Q): N 126.082 126.082 127.004 -0.922 RESID 13 (Q): C 173.720 173.720 173.530 0.190 RESID 13 (Q): CA 53.626 53.626 53.855 -0.230 RESID 13 (Q): CB 31.475 31.475 30.819 0.656 RESID 13 (Q): H 7.896 7.896 7.831 0.065 RESID 14 (A): N 125.781 125.781 128.191 -2.410 RESID 14 (A): C 178.131 178.131 177.933 0.198 RESID 14 (A): CA 51.739 51.739 52.347 -0.609 RESID 14 (A): CB 18.009 18.009 19.514 -1.505 RESID 14 (A): H 8.247 8.247 8.133 0.114 RESID 15 (I): N 121.877 121.877 122.231 -0.354 RESID 15 (I): C 174.650 174.650 176.526 -1.876 RESID 15 (I): CA 61.603 61.603 61.882 -0.279 RESID 15 (I): CB 37.613 37.613 38.294 -0.681 RESID 15 (I): H 8.202 8.202 8.487 -0.285 RESID 16 (S): N 123.697 123.697 122.482 1.215 RESID 16 (S): C 174.298 174.298 174.303 -0.005 RESID 16 (S): CA 55.836 55.836 56.704 -0.868 RESID 16 (S): CB 63.057 63.057 64.238 -1.181 RESID 16 (S): H 8.384 8.384 8.410 -0.026 RESID 17 (P): C 178.827 178.827 178.207 0.620 RESID 17 (P): CA 64.869 64.869 65.248 -0.379 RESID 17 (P): CB 31.142 31.142 31.852 -0.710 RESID 18 (R): N 116.504 116.504 116.524 -0.020 RESID 18 (R): C 179.351 179.351 178.673 0.678 RESID 18 (R): CA 58.833 58.833 58.971 -0.138 RESID 18 (R): CB 28.926 28.926 29.510 -0.584 RESID 18 (R): H 7.897 7.897 7.641 0.256 RESID 19 (T): N 119.908 119.908 118.787 1.121 RESID 19 (T): C 175.817 175.817 176.565 -0.748 RESID 19 (T): CA 65.762 65.762 66.885 -1.123 RESID 19 (T): CB 67.762 67.762 68.479 -0.717 RESID 19 (T): H 7.618 7.618 7.390 0.228 RESID 20 (L): N 121.346 121.346 121.311 0.035 RESID 20 (L): C 178.591 178.591 178.868 -0.277 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.697 -1.271 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.605 -1.274 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.582 -0.903 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.748 -1.222 RESID 22 (A): CA 54.428 54.428 55.116 -0.688 RESID 22 (A): CB 17.409 17.409 18.127 -0.718 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.112 -2.206 RESID 23 (W): CA 58.122 58.122 60.202 -2.080 RESID 23 (W): CB 29.341 29.341 29.895 -0.554 RESID 24 (V): N 118.480 118.480 118.391 0.089 RESID 24 (V): C 178.306 178.306 177.881 0.425 RESID 24 (V): CA 66.097 66.097 66.070 0.026 RESID 24 (V): CB 30.675 30.675 31.221 -0.546 RESID 24 (V): H 8.221 8.221 8.136 0.085 RESID 25 (K): N 118.035 118.035 121.485 -3.450 RESID 25 (K): C 178.704 178.704 178.648 0.056 RESID 25 (K): CA 58.386 58.386 59.412 -1.026 RESID 25 (K): CB 30.792 30.792 32.322 -1.530 RESID 25 (K): H 7.698 7.698 7.520 0.178 RESID 26 (V): C 177.469 177.469 177.803 -0.334 RESID 26 (V): CA 65.601 65.601 66.794 -1.193 RESID 27 (V): N 120.533 120.533 118.873 1.660 RESID 27 (V): C 179.017 179.017 177.768 1.249 RESID 27 (V): CA 65.302 65.302 66.138 -0.836 RESID 27 (V): CB 29.846 29.846 30.762 -0.916 RESID 27 (V): H 7.246 7.246 7.389 -0.143 RESID 28 (E): N 119.999 119.999 118.999 1.000 RESID 28 (E): C 178.548 178.548 179.182 -0.634 RESID 28 (E): CA 58.829 58.829 59.324 -0.495 RESID 28 (E): CB 28.996 28.996 29.537 -0.541 RESID 28 (E): H 8.163 8.163 7.561 0.602 RESID 29 (E): N 116.358 116.358 118.493 -2.135 RESID 29 (E): C 178.425 178.425 178.794 -0.369 RESID 29 (E): CA 58.042 58.042 58.099 -0.056 RESID 29 (E): CB 29.953 29.953 30.294 -0.342 RESID 29 (E): H 8.002 8.002 8.021 -0.019 RESID 30 (K): N 115.943 115.943 120.060 -4.117 RESID 30 (K): C 176.723 176.723 175.718 1.005 RESID 30 (K): CA 54.979 54.979 54.115 0.864 RESID 30 (K): CB 31.428 31.428 29.938 1.490 RESID 30 (K): H 8.310 8.310 8.302 0.008 RESID 31 (A): N 123.665 123.665 123.522 0.143 RESID 31 (A): C 174.015 174.015 177.042 -3.027 RESID 31 (A): CA 52.642 52.642 54.648 -2.006 RESID 31 (A): CB 16.588 16.588 18.244 -1.656 RESID 31 (A): H 7.781 7.781 7.339 0.442 RESID 32 (F): N 113.862 113.862 113.782 0.080 RESID 32 (F): C 174.661 174.661 174.211 0.450 RESID 32 (F): CA 57.609 57.609 54.617 2.992 RESID 32 (F): CB 36.578 36.578 37.922 -1.344 RESID 32 (F): H 7.179 7.179 7.236 -0.057 RESID 33 (S): N 114.864 114.864 120.024 -5.160 RESID 33 (S): C 173.330 173.330 174.498 -1.168 RESID 33 (S): CA 56.575 56.575 56.921 -0.346 RESID 33 (S): CB 62.710 62.710 62.475 0.235 RESID 33 (S): H 7.105 7.105 7.428 -0.323 RESID 34 (P): C 178.587 178.587 178.400 0.187 RESID 34 (P): CA 65.758 65.758 65.415 0.343 RESID 34 (P): CB 30.853 30.853 31.857 -1.004 RESID 35 (E): N 116.240 116.240 115.732 0.508 RESID 35 (E): C 177.344 177.344 178.505 -1.161 RESID 35 (E): CA 58.325 58.325 59.008 -0.683 RESID 35 (E): CB 28.896 28.896 28.629 0.267 RESID 35 (E): H 8.506 8.506 8.754 -0.248 RESID 36 (V): N 117.206 117.206 119.732 -2.526 RESID 36 (V): C 176.812 176.812 177.980 -1.168 RESID 36 (V): CA 64.643 64.643 66.149 -1.506 RESID 36 (V): CB 30.708 30.708 31.241 -0.533 RESID 36 (V): H 8.179 8.179 8.012 0.167 RESID 37 (I): N 119.576 119.576 120.523 -0.947 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.268 0.026 RESID 37 (I): CB 34.031 34.031 35.463 -1.432 RESID 37 (I): H 7.438 7.438 7.522 -0.084 RESID 38 (P): C 180.208 180.208 178.857 1.351 RESID 38 (P): CA 64.991 64.991 66.033 -1.042 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.413 116.413 117.193 -0.780 RESID 39 (M): C 177.328 177.328 178.431 -1.103 RESID 39 (M): CA 57.774 57.774 57.711 0.063 RESID 39 (M): CB 31.107 31.107 31.811 -0.704 RESID 39 (M): H 7.024 7.024 7.610 -0.586 RESID 40 (F): N 120.989 120.989 121.134 -0.145 RESID 40 (F): C 178.739 178.739 177.322 1.417 RESID 40 (F): CA 61.458 61.458 61.591 -0.133 RESID 40 (F): CB 37.571 37.571 38.786 -1.216 RESID 40 (F): H 8.736 8.736 8.879 -0.143 RESID 41 (S): N 114.834 114.834 114.589 0.245 RESID 41 (S): C 175.784 175.784 175.438 0.346 RESID 41 (S): CA 61.979 61.979 60.840 1.139 RESID 41 (S): H 8.329 8.329 7.999 0.330 RESID 42 (A): N 122.458 122.458 122.748 -0.290 RESID 42 (A): C 180.324 180.324 180.204 0.120 RESID 42 (A): CA 54.372 54.372 54.656 -0.284 RESID 42 (A): CB 17.418 17.418 18.875 -1.457 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.397 0.271 RESID 44 (S): C 174.789 174.789 174.242 0.547 RESID 44 (S): CA 57.032 57.032 57.080 -0.048 RESID 44 (S): CB 62.801 62.801 63.057 -0.256 RESID 44 (S): H 7.079 7.079 7.282 -0.203 RESID 45 (E): N 125.622 125.622 123.684 1.938 RESID 45 (E): C 178.227 178.227 177.671 0.556 RESID 45 (E): CA 57.752 57.752 57.551 0.201 RESID 45 (E): CB 28.288 28.288 29.532 -1.244 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.305 3.523 RESID 46 (G): C 174.318 174.318 173.763 0.555 RESID 46 (G): CA 45.438 45.438 45.265 0.173 RESID 46 (G): H 9.212 9.212 8.577 0.635 RESID 47 (A): N 120.284 120.284 124.906 -4.622 RESID 47 (A): C 178.457 178.457 177.284 1.173 RESID 47 (A): CA 52.699 52.699 52.032 0.667 RESID 47 (A): CB 19.291 19.291 19.432 -0.141 RESID 47 (A): H 7.416 7.416 7.509 -0.093 RESID 48 (T): N 109.449 109.449 116.013 -6.564 RESID 48 (T): C 174.625 174.625 174.711 -0.086 RESID 48 (T): CA 59.499 59.499 60.267 -0.769 RESID 48 (T): CB 68.913 68.913 68.432 0.481 RESID 48 (T): H 8.718 8.718 8.033 0.685 RESID 49 (P): C 176.943 176.943 178.484 -1.541 RESID 49 (P): CA 66.751 66.751 66.302 0.449 RESID 49 (P): CB 29.736 29.736 31.656 -1.920 RESID 50 (Q): N 116.424 116.424 117.380 -0.956 RESID 50 (Q): C 178.919 178.919 177.934 0.985 RESID 50 (Q): CA 59.693 59.693 59.036 0.657 RESID 50 (Q): CB 28.084 28.084 28.000 0.084 RESID 50 (Q): H 8.342 8.342 8.372 -0.030 RESID 51 (D): N 120.826 120.826 120.790 0.036 RESID 51 (D): C 178.224 178.224 179.026 -0.802 RESID 51 (D): CA 57.228 57.228 57.311 -0.083 RESID 51 (D): CB 40.617 40.617 40.445 0.172 RESID 51 (D): H 7.919 7.919 7.676 0.243 RESID 52 (L): N 120.317 120.317 119.918 0.399 RESID 52 (L): C 178.982 178.982 178.937 0.045 RESID 52 (L): CA 57.690 57.690 58.130 -0.440 RESID 52 (L): CB 39.442 39.442 41.738 -2.296 RESID 52 (L): H 8.039 8.039 8.295 -0.256 RESID 53 (N): N 118.163 118.163 117.429 0.734 RESID 53 (N): C 178.149 178.149 177.617 0.532 RESID 53 (N): CA 56.040 56.040 56.151 -0.111 RESID 53 (N): CB 36.716 36.716 38.462 -1.746 RESID 53 (N): H 8.595 8.595 8.372 0.223 RESID 54 (T): N 120.183 120.183 118.021 2.162 RESID 54 (T): C 177.093 177.093 176.854 0.239 RESID 54 (T): CA 66.747 66.747 66.842 -0.095 RESID 54 (T): CB 67.605 67.605 68.796 -1.191 RESID 54 (T): H 8.362 8.362 7.996 0.366 RESID 55 (M): N 120.374 120.374 120.283 0.091 RESID 55 (M): C 179.477 179.477 179.390 0.087 RESID 55 (M): CA 59.922 59.922 59.552 0.370 RESID 55 (M): CB 32.091 32.091 32.544 -0.453 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.977 0.057 RESID 56 (L): C 178.977 178.977 179.082 -0.105 RESID 56 (L): CA 57.690 57.690 58.174 -0.484 RESID 56 (L): CB 40.223 40.223 41.411 -1.188 RESID 56 (L): H 8.525 8.525 8.057 0.468 RESID 57 (N): N 116.447 116.447 117.463 -1.016 RESID 57 (N): C 177.102 177.102 177.331 -0.229 RESID 57 (N): CA 54.773 54.773 56.331 -1.558 RESID 57 (N): CB 37.490 37.490 38.645 -1.155 RESID 57 (N): H 8.375 8.375 8.556 -0.181 RESID 58 (T): N 111.724 111.724 115.028 -3.304 RESID 58 (T): C 174.958 174.958 175.931 -0.973 RESID 58 (T): CA 63.653 63.653 65.273 -1.620 RESID 58 (T): CB 68.986 68.986 69.136 -0.150 RESID 58 (T): H 7.483 7.483 7.827 -0.344 RESID 59 (V): N 120.153 120.153 115.096 5.057 RESID 59 (V): C 175.994 175.994 176.992 -0.998 RESID 59 (V): CA 62.564 62.564 60.511 2.053 RESID 59 (V): CB 30.523 30.523 31.796 -1.273 RESID 59 (V): H 7.307 7.307 7.507 -0.200 RESID 60 (G): N 113.309 113.309 110.664 2.645 RESID 60 (G): C 174.472 174.472 175.312 -0.840 RESID 60 (G): CA 44.892 44.892 47.256 -2.364 RESID 60 (G): H 8.197 8.197 7.556 0.641 RESID 61 (G): N 108.981 108.981 108.488 0.493 RESID 61 (G): C 173.931 173.931 175.398 -1.467 RESID 61 (G): CA 44.938 44.938 46.020 -1.082 RESID 61 (G): H 8.205 8.205 8.389 -0.184 RESID 62 (H): N 119.423 119.423 122.217 -2.794 RESID 62 (H): CA 55.375 55.375 56.008 -0.633 RESID 62 (H): CB 28.338 28.338 27.770 0.568 RESID 62 (H): H 8.249 8.249 7.798 0.451 RESID 63 (Q): N 120.112 120.112 124.993 -4.881 RESID 63 (Q): C 178.619 178.619 177.560 1.059 RESID 63 (Q): CA 60.016 60.016 59.674 0.342 RESID 63 (Q): CB 27.470 27.470 28.949 -1.479 RESID 63 (Q): H 8.312 8.312 7.948 0.364 RESID 64 (A): N 122.070 122.070 121.963 0.107 RESID 64 (A): C 180.645 180.645 179.295 1.350 RESID 64 (A): CA 54.363 54.363 54.918 -0.555 RESID 64 (A): CB 16.830 16.830 17.976 -1.146 RESID 64 (A): H 8.646 8.646 8.481 0.165 RESID 65 (A): N 122.101 122.101 121.859 0.242 RESID 65 (A): C 179.165 179.165 179.231 -0.066 RESID 65 (A): CA 54.323 54.323 54.898 -0.575 RESID 65 (A): CB 17.403 17.403 18.446 -1.043 RESID 65 (A): H 7.938 7.938 8.245 -0.307 RESID 66 (M): N 115.922 115.922 118.950 -3.028 RESID 66 (M): C 179.437 179.437 178.046 1.391 RESID 66 (M): CA 56.210 56.210 58.987 -2.777 RESID 66 (M): CB 29.680 29.680 32.571 -2.891 RESID 66 (M): H 8.328 8.328 8.480 -0.152 RESID 67 (Q): N 120.598 120.598 119.325 1.273 RESID 67 (Q): C 178.374 178.374 178.191 0.183 RESID 67 (Q): CA 58.420 58.420 59.189 -0.769 RESID 67 (Q): CB 26.882 26.882 28.820 -1.938 RESID 67 (Q): H 8.174 8.174 8.239 -0.065 RESID 68 (M): N 119.693 119.693 118.697 0.996 RESID 68 (M): C 179.669 179.669 178.927 0.742 RESID 68 (M): CA 58.406 58.406 57.704 0.702 RESID 68 (M): CB 31.717 31.717 31.881 -0.165 RESID 68 (M): H 7.557 7.557 7.734 -0.177 RESID 69 (L): N 123.248 123.248 120.042 3.206 RESID 69 (L): C 178.454 178.454 178.929 -0.475 RESID 69 (L): CA 58.521 58.521 58.014 0.507 RESID 69 (L): CB 40.712 40.712 41.147 -0.435 RESID 69 (L): H 8.287 8.287 8.471 -0.184 RESID 70 (K): N 119.528 119.528 120.204 -0.676 RESID 70 (K): C 178.891 178.891 178.741 0.150 RESID 70 (K): CA 59.369 59.369 60.223 -0.854 RESID 70 (K): CB 30.800 30.800 32.257 -1.457 RESID 70 (K): H 8.306 8.306 8.349 -0.043 RESID 71 (E): N 119.059 119.059 117.770 1.289 RESID 71 (E): C 179.464 179.464 179.347 0.117 RESID 71 (E): CA 59.103 59.103 59.187 -0.084 RESID 71 (E): CB 28.395 28.395 29.216 -0.821 RESID 71 (E): H 8.163 8.163 7.932 0.231 RESID 72 (T): N 117.976 117.976 117.602 0.374 RESID 72 (T): C 175.916 175.916 176.449 -0.533 RESID 72 (T): CA 66.907 66.907 67.304 -0.397 RESID 72 (T): CB 68.163 68.163 68.741 -0.578 RESID 72 (T): H 7.794 7.794 7.725 0.069 RESID 73 (I): N 122.293 122.293 121.350 0.943 RESID 73 (I): C 176.844 176.844 177.581 -0.737 RESID 73 (I): CA 65.347 65.347 66.047 -0.700 RESID 73 (I): CB 37.020 37.020 37.895 -0.875 RESID 73 (I): H 8.260 8.260 8.505 -0.245 RESID 74 (N): N 116.956 116.956 117.644 -0.688 RESID 74 (N): C 178.642 178.642 177.449 1.193 RESID 74 (N): CA 55.588 55.588 56.549 -0.961 RESID 74 (N): CB 37.023 37.023 38.347 -1.325 RESID 74 (N): H 8.165 8.165 8.525 -0.360 RESID 75 (E): N 122.128 122.128 120.263 1.865 RESID 75 (E): C 179.549 179.549 178.656 0.893 RESID 75 (E): CA 58.896 58.896 59.263 -0.367 RESID 75 (E): CB 28.408 28.408 29.392 -0.984 RESID 75 (E): H 7.915 7.915 7.859 0.056 RESID 76 (E): N 120.857 120.857 118.726 2.131 RESID 76 (E): C 179.419 179.419 178.456 0.963 RESID 76 (E): CA 57.647 57.647 58.324 -0.677 RESID 76 (E): CB 26.078 26.078 28.384 -2.306 RESID 76 (E): H 8.090 8.090 8.099 -0.009 RESID 77 (A): N 124.318 124.318 121.285 3.033 RESID 77 (A): C 178.886 178.886 179.581 -0.695 RESID 77 (A): CA 54.437 54.437 54.874 -0.437 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.939 0.307 RESID 78 (A): N 119.667 119.667 120.147 -0.480 RESID 78 (A): C 181.374 181.374 180.217 1.157 RESID 78 (A): CA 54.261 54.261 54.668 -0.407 RESID 78 (A): CB 16.777 16.777 18.280 -1.503 RESID 78 (A): H 7.439 7.439 7.682 -0.243 RESID 79 (E): N 121.472 121.472 119.365 2.107 RESID 79 (E): C 178.435 178.435 178.224 0.211 RESID 79 (E): CA 58.099 58.099 58.979 -0.880 RESID 79 (E): CB 28.086 28.086 29.345 -1.259 RESID 79 (E): H 7.696 7.696 7.783 -0.087 RESID 80 (W): N 121.572 121.572 122.984 -1.412 RESID 80 (W): C 179.617 179.617 177.872 1.745 RESID 80 (W): CA 61.361 61.361 60.757 0.604 RESID 80 (W): CB 28.839 28.839 29.619 -0.780 RESID 80 (W): H 8.413 8.413 8.853 -0.440 RESID 81 (D): N 120.002 120.002 118.974 1.028 RESID 81 (D): C 178.558 178.558 178.361 0.197 RESID 81 (D): CA 57.136 57.136 56.884 0.252 RESID 81 (D): CB 38.951 38.951 40.373 -1.422 RESID 81 (D): H 8.161 8.161 8.172 -0.011 RESID 82 (R): N 121.010 121.010 118.669 2.341 RESID 82 (R): C 178.218 178.218 178.670 -0.452 RESID 82 (R): CA 58.773 58.773 58.224 0.549 RESID 82 (R): CB 29.605 29.605 30.018 -0.413 RESID 82 (R): H 7.766 7.766 7.390 0.376 RESID 83 (L): N 117.107 117.107 117.670 -0.563 RESID 83 (L): C 176.303 176.303 176.770 -0.467 RESID 83 (L): CA 54.728 54.728 56.473 -1.745 RESID 83 (L): CB 41.570 41.570 42.362 -0.792 RESID 83 (L): H 7.525 7.525 7.696 -0.171 RESID 84 (H): N 117.358 117.358 115.671 1.687 RESID 84 (H): CA 52.667 52.667 52.694 -0.027 RESID 84 (H): CB 26.492 26.492 28.695 -2.203 RESID 84 (H): H 7.603 7.603 7.692 -0.089 RESID 85 (P): C 177.121 177.121 176.658 0.463 RESID 85 (P): CA 62.693 62.693 62.453 0.240 RESID 85 (P): CB 30.970 30.970 32.249 -1.280 RESID 86 (V): N 121.059 121.059 120.034 1.025 RESID 86 (V): C 176.303 176.303 175.336 0.967 RESID 86 (V): CA 61.702 61.702 62.589 -0.887 RESID 86 (V): CB 31.957 31.957 32.217 -0.260 RESID 86 (V): H 8.126 8.126 8.244 -0.118 RESID 87 (H): N 125.415 125.415 125.485 -0.070 RESID 87 (H): CA 55.425 55.425 55.495 -0.070 RESID 87 (H): CB 29.192 29.192 30.747 -1.556 RESID 87 (H): H 8.746 8.746 8.428 0.318 RESID 88 (A): N 127.648 127.648 128.203 -0.555 RESID 88 (A): C 177.480 177.480 177.882 -0.402 RESID 88 (A): CA 51.855 51.855 52.556 -0.701 RESID 88 (A): CB 18.400 18.400 19.463 -1.063 RESID 88 (A): H 8.377 8.377 8.463 -0.086 RESID 89 (G): N 109.302 109.302 108.920 0.382 RESID 89 (G): C 171.236 171.236 172.915 -1.679 RESID 89 (G): CA 43.948 43.948 44.062 -0.114 RESID 89 (G): H 7.929 7.929 8.189 -0.260 RESID 90 (P): C 176.953 176.953 176.168 0.785 RESID 90 (P): CA 62.511 62.511 62.609 -0.098 RESID 90 (P): CB 31.228 31.228 32.489 -1.261 RESID 91 (I): N 122.181 122.181 122.080 0.101 RESID 91 (I): C 175.776 175.776 176.108 -0.332 RESID 91 (I): CA 59.711 59.711 59.737 -0.026 RESID 91 (I): CB 37.679 37.679 37.872 -0.193 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.566 0.180 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.916 -0.862 RESID 92 (A): CB 17.059 17.059 18.507 -1.448 RESID 92 (A): H 8.260 8.260 8.360 -0.100 RESID 93 (P): C 178.165 178.165 177.169 0.996 RESID 93 (P): CA 63.580 63.580 64.470 -0.890 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.717 8.558 RESID 94 (G): C 174.269 174.269 173.909 0.360 RESID 94 (G): CA 44.895 44.895 44.944 -0.049 RESID 94 (G): H 8.610 8.610 8.148 0.462 RESID 95 (Q): N 120.052 120.052 118.493 1.559 RESID 95 (Q): C 175.195 175.195 175.145 0.050 RESID 95 (Q): CA 54.175 54.175 54.218 -0.043 RESID 95 (Q): CB 28.925 28.925 31.238 -2.313 RESID 95 (Q): H 7.785 7.785 7.897 -0.112 RESID 96 (M): N 121.572 121.572 120.259 1.313 RESID 96 (M): C 176.072 176.072 175.473 0.599 RESID 96 (M): CA 54.297 54.297 54.218 0.079 RESID 96 (M): CB 33.491 33.491 35.130 -1.639 RESID 96 (M): H 8.414 8.414 8.383 0.031 RESID 97 (R): N 123.907 123.907 126.860 -2.953 RESID 97 (R): C 174.875 174.875 175.860 -0.985 RESID 97 (R): CA 54.851 54.851 56.567 -1.716 RESID 97 (R): CB 29.102 29.102 31.458 -2.356 RESID 97 (R): H 8.664 8.664 8.575 0.089 RESID 98 (E): N 123.482 123.482 125.020 -1.538 RESID 98 (E): C 174.698 174.698 175.197 -0.499 RESID 98 (E): CA 53.830 53.830 54.875 -1.045 RESID 98 (E): CB 28.870 28.870 29.784 -0.914 RESID 98 (E): H 8.642 8.642 8.738 -0.096 RESID 99 (P): C 177.311 177.311 176.513 0.798 RESID 99 (P): CA 62.255 62.255 62.060 0.195 RESID 100 (R): N 122.208 122.208 120.547 1.661 RESID 100 (R): C 178.541 178.541 178.527 0.014 RESID 100 (R): CA 52.801 52.801 55.164 -2.363 RESID 100 (R): CB 29.642 29.642 31.798 -2.156 RESID 100 (R): H 9.697 9.697 8.860 0.837 RESID 101 (G): N 117.170 117.170 109.274 7.896 RESID 101 (G): C 176.082 176.082 176.088 -0.006 RESID 101 (G): CA 48.020 48.020 47.372 0.648 RESID 101 (G): H 11.573 11.573 9.258 2.315 RESID 102 (S): N 115.094 115.094 115.565 -0.471 RESID 102 (S): C 176.937 176.937 175.820 1.117 RESID 102 (S): CA 60.434 60.434 61.151 -0.717 RESID 102 (S): CB 61.273 61.273 62.277 -1.004 RESID 102 (S): H 9.196 9.196 8.426 0.770 RESID 103 (D): N 123.328 123.328 123.784 -0.456 RESID 103 (D): C 179.792 179.792 178.065 1.727 RESID 103 (D): CA 56.436 56.436 57.029 -0.593 RESID 103 (D): CB 40.620 40.620 40.376 0.244 RESID 103 (D): H 7.310 7.310 7.346 -0.036 RESID 104 (I): N 126.102 126.102 119.037 7.065 RESID 104 (I): C 172.720 172.720 176.505 -3.785 RESID 104 (I): CA 65.307 65.307 63.988 1.319 RESID 104 (I): CB 35.733 35.733 37.426 -1.693 RESID 104 (I): H 7.372 7.372 7.437 -0.065 RESID 105 (A): N 112.554 112.554 118.244 -5.690 RESID 105 (A): C 177.247 177.247 177.565 -0.318 RESID 105 (A): CA 50.100 50.100 51.620 -1.520 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.543 -0.639 RESID 106 (G): N 102.538 102.538 106.871 -4.333 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.739 -0.812 RESID 106 (G): H 6.898 6.898 7.261 -0.363 RESID 107 (T): N 113.544 113.544 114.894 -1.350 RESID 107 (T): C 177.016 177.016 175.791 1.225 RESID 107 (T): CA 63.516 63.516 64.987 -1.471 RESID 107 (T): CB 68.163 68.163 68.906 -0.744 RESID 107 (T): H 8.163 8.163 7.925 0.238 RESID 108 (T): N 106.573 106.573 111.989 -5.416 RESID 108 (T): C 173.268 173.268 173.981 -0.713 RESID 108 (T): CA 60.605 60.605 61.757 -1.152 RESID 108 (T): CB 68.841 68.841 69.753 -0.912 RESID 108 (T): H 7.075 7.075 7.590 -0.515 RESID 109 (S): N 112.536 112.536 116.134 -3.598 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.293 -3.592 RESID 109 (S): CB 65.895 65.895 64.688 1.207 RESID 109 (S): H 7.060 7.060 7.913 -0.853 RESID 110 (T): N 113.004 113.004 116.834 -3.830 RESID 110 (T): C 175.876 175.876 175.455 0.421 RESID 110 (T): CA 59.162 59.162 61.653 -2.491 RESID 110 (T): CB 70.769 70.769 70.232 0.537 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.704 -2.737 RESID 111 (L): C 178.174 178.174 178.174 0.000 RESID 111 (L): CA 56.860 56.860 58.297 -1.437 RESID 111 (L): CB 39.984 39.984 41.565 -1.581 RESID 111 (L): H 8.741 8.741 8.608 0.133 RESID 112 (Q): N 116.024 116.024 117.837 -1.813 RESID 112 (Q): C 179.694 179.694 177.925 1.769 RESID 112 (Q): CA 59.104 59.104 59.692 -0.588 RESID 112 (Q): CB 26.831 26.831 27.741 -0.910 RESID 112 (Q): H 8.081 8.081 8.733 -0.652 RESID 113 (E): N 121.141 121.141 118.639 2.502 RESID 113 (E): C 177.759 177.759 179.053 -1.294 RESID 113 (E): CA 58.358 58.358 59.349 -0.991 RESID 113 (E): CB 28.283 28.283 28.678 -0.395 RESID 113 (E): H 7.593 7.593 8.477 -0.884 RESID 114 (Q): N 118.198 118.198 119.584 -1.386 RESID 114 (Q): C 178.242 178.242 178.771 -0.529 RESID 114 (Q): CA 59.583 59.583 59.371 0.212 RESID 114 (Q): CB 26.944 26.944 28.916 -1.972 RESID 114 (Q): H 7.933 7.933 8.204 -0.271 RESID 115 (I): N 118.448 118.448 120.024 -1.576 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.155 65.155 64.948 0.207 RESID 115 (I): CB 37.279 37.279 37.708 -0.429 RESID 115 (I): H 8.568 8.568 8.635 -0.067 RESID 116 (G): N 111.302 111.302 107.985 3.317 RESID 116 (G): C 176.050 176.050 176.774 -0.724 RESID 116 (G): CA 46.771 46.771 46.911 -0.140 RESID 116 (G): H 8.091 8.091 8.212 -0.121 RESID 117 (W): N 121.876 121.876 123.451 -1.575 RESID 117 (W): C 178.942 178.942 178.239 0.703 RESID 117 (W): CA 61.621 61.621 59.706 1.915 RESID 117 (W): CB 26.857 26.857 29.308 -2.451 RESID 117 (W): H 8.199 8.199 8.037 0.162 RESID 118 (M): N 116.528 116.528 117.701 -1.173 RESID 118 (M): C 177.384 177.384 177.261 0.123 RESID 118 (M): CA 59.275 59.275 58.837 0.438 RESID 118 (M): CB 33.959 33.959 33.037 0.922 RESID 118 (M): H 8.442 8.442 8.343 0.099 RESID 119 (T): N 105.036 105.036 109.381 -4.345 RESID 119 (T): C 173.698 173.698 174.463 -0.765 RESID 119 (T): CA 60.667 60.667 61.496 -0.829 RESID 119 (T): CB 69.513 69.513 69.633 -0.120 RESID 119 (T): H 7.840 7.840 7.844 -0.004 RESID 120 (H): N 123.828 123.828 123.741 0.087 RESID 120 (H): CA 56.865 56.865 57.156 -0.291 RESID 120 (H): CB 28.064 28.064 31.159 -3.095 RESID 120 (H): H 7.160 7.160 7.758 -0.598 RESID 121 (N): N 119.862 119.862 120.565 -0.703 RESID 121 (N): C 172.676 172.676 173.942 -1.266 RESID 121 (N): CA 48.832 48.832 51.217 -2.385 RESID 121 (N): CB 39.097 39.097 38.413 0.684 RESID 121 (N): H 7.310 7.310 7.710 -0.400 RESID 123 (P): C 177.534 177.534 176.295 1.239 RESID 123 (P): CA 63.741 63.741 63.257 0.484 RESID 123 (P): CB 31.775 31.775 32.220 -0.445 RESID 124 (I): N 122.925 122.925 122.347 0.578 RESID 124 (I): C 176.283 176.283 174.701 1.582 RESID 124 (I): CA 58.730 58.730 58.052 0.678 RESID 124 (I): CB 37.233 37.233 38.387 -1.154 RESID 124 (I): H 8.174 8.174 8.552 -0.378 RESID 125 (P): C 176.868 176.868 176.956 -0.088 RESID 125 (P): CA 62.385 62.385 61.999 0.386 RESID 125 (P): CB 27.782 27.782 30.041 -2.259 RESID 126 (V): N 116.272 116.272 119.090 -2.818 RESID 126 (V): C 176.584 176.584 177.215 -0.631 RESID 126 (V): CA 65.369 65.369 65.546 -0.177 RESID 126 (V): CB 29.835 29.835 30.653 -0.818 RESID 126 (V): H 8.968 8.968 8.040 0.928 RESID 127 (G): N 106.453 106.453 108.272 -1.819 RESID 127 (G): C 174.703 174.703 175.621 -0.918 RESID 127 (G): CA 46.759 46.759 47.239 -0.480 RESID 127 (G): H 7.649 7.649 8.352 -0.703 RESID 128 (E): N 121.659 121.659 122.051 -0.392 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.570 -0.079 RESID 129 (I): N 121.519 121.519 120.091 1.428 RESID 129 (I): C 176.160 176.160 177.324 -1.164 RESID 129 (I): CA 64.796 64.796 64.965 -0.169 RESID 129 (I): CB 37.048 37.048 37.592 -0.544 RESID 129 (I): H 7.994 7.994 7.942 0.052 RESID 130 (Y): N 117.160 117.160 119.476 -2.316 RESID 130 (Y): C 178.253 178.253 177.094 1.159 RESID 130 (Y): CA 55.169 55.169 59.836 -4.667 RESID 130 (Y): CB 35.832 35.832 37.792 -1.960 RESID 130 (Y): H 7.161 7.161 7.639 -0.478 RESID 131 (K): N 116.788 116.788 119.503 -2.715 RESID 131 (K): C 177.725 177.725 178.553 -0.828 RESID 131 (K): CA 59.987 59.987 59.771 0.216 RESID 131 (K): CB 31.065 31.065 32.159 -1.094 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.630 -1.604 RESID 132 (R): C 179.174 179.174 178.725 0.449 RESID 132 (R): CA 59.443 59.443 59.547 -0.104 RESID 132 (R): CB 28.352 28.352 30.000 -1.648 RESID 132 (R): H 7.443 7.443 7.773 -0.330 RESID 133 (W): N 122.221 122.221 118.584 3.637 RESID 133 (W): C 178.412 178.412 178.955 -0.543 RESID 133 (W): CA 57.964 57.964 58.840 -0.876 RESID 133 (W): CB 28.473 28.473 28.608 -0.135 RESID 133 (W): H 7.838 7.838 7.545 0.293 RESID 134 (I): N 119.651 119.651 120.009 -0.358 RESID 134 (I): C 178.206 178.206 178.269 -0.063 RESID 134 (I): CA 64.967 64.967 65.787 -0.820 RESID 134 (I): CB 36.899 36.899 37.467 -0.568 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.018 1.545 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.746 65.746 65.371 0.376 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.131 0.590 RESID 136 (L): N 122.910 122.910 120.908 2.002 RESID 136 (L): C 180.667 180.667 178.836 1.831 RESID 136 (L): CA 58.362 58.362 58.037 0.325 RESID 136 (L): CB 40.278 40.278 41.373 -1.095 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.300 108.300 106.764 1.536 RESID 137 (G): C 175.559 175.559 176.134 -0.575 RESID 137 (G): CA 47.114 47.114 47.155 -0.041 RESID 137 (G): H 8.104 8.104 7.993 0.111 RESID 138 (L): N 123.101 123.101 122.546 0.555 RESID 138 (L): C 178.850 178.850 178.642 0.208 RESID 138 (L): CA 57.568 57.568 57.748 -0.180 RESID 138 (L): CB 40.986 40.986 41.585 -0.599 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.852 117.852 117.653 0.199 RESID 139 (N): C 177.742 177.742 177.361 0.381 RESID 139 (N): CA 56.533 56.533 56.523 0.010 RESID 139 (N): CB 38.540 38.540 38.351 0.189 RESID 139 (N): H 8.600 8.600 8.319 0.281 RESID 140 (K): N 119.693 119.693 120.542 -0.849 RESID 140 (K): C 178.941 178.941 179.056 -0.115 RESID 140 (K): CA 59.532 59.532 58.465 1.067 RESID 140 (K): CB 31.590 31.590 31.984 -0.394 RESID 140 (K): H 7.498 7.498 7.559 -0.061 RESID 141 (I): N 120.496 120.496 120.489 0.007 RESID 141 (I): C 178.242 178.242 177.528 0.714 RESID 141 (I): CA 64.715 64.715 65.556 -0.841 RESID 141 (I): CB 37.361 37.361 38.059 -0.698 RESID 141 (I): H 7.830 7.830 7.837 -0.007 RESID 142 (V): N 118.907 118.907 120.689 -1.782 RESID 142 (V): C 178.837 178.837 177.553 1.284 RESID 142 (V): CA 65.073 65.073 66.016 -0.944 RESID 142 (V): CB 30.815 30.815 31.944 -1.129 RESID 142 (V): H 8.405 8.405 8.180 0.225 RESID 143 (R): N 118.053 118.053 117.259 0.794 RESID 143 (R): C 177.905 177.905 178.105 -0.200 RESID 143 (R): CA 57.985 57.985 59.054 -1.069 RESID 143 (R): CB 29.022 29.022 30.208 -1.186 RESID 143 (R): H 7.497 7.497 7.926 -0.429 RESID 144 (M): N 117.938 117.938 118.449 -0.511 RESID 144 (M): C 177.038 177.038 177.020 0.018 RESID 144 (M): CA 57.002 57.002 57.553 -0.551 RESID 144 (M): CB 31.937 31.937 33.239 -1.302 RESID 144 (M): H 7.794 7.794 7.574 0.220 RESID 145 (Y): N 117.996 117.996 121.130 -3.134 RESID 145 (Y): C 175.823 175.823 175.978 -0.155 RESID 145 (Y): CA 58.392 58.392 60.415 -2.023 RESID 145 (Y): CB 38.055 38.055 37.940 0.115 RESID 145 (Y): H 7.957 7.957 8.105 -0.148 RESID 146 (S): N 117.703 117.703 109.604 8.099 RESID 146 (S): CA 55.843 55.843 57.224 -1.381 RESID 146 (S): CB 62.819 62.819 63.272 -0.453 RESID 146 (S): H 7.816 7.816 8.600 -0.784 RESID 147 (P): C 177.307 177.307 175.981 1.326 RESID 147 (P): CA 62.982 62.982 62.535 0.446 RESID 147 (P): CB 31.105 31.105 31.993 -0.888 RESID 148 (T): N 114.189 114.189 110.601 3.588 RESID 148 (T): C 174.384 174.384 174.497 -0.113 RESID 148 (T): CA 61.754 61.754 61.837 -0.083 RESID 148 (T): CB 69.126 69.126 69.615 -0.489 RESID 148 (T): H 8.243 8.243 8.037 0.206 RESID 149 (S): N 118.039 118.039 117.223 0.816 RESID 149 (S): C 176.049 176.049 173.091 2.958 RESID 149 (S): CA 57.084 57.084 58.127 -1.042 RESID 149 (S): CB 63.773 63.773 63.725 0.048 RESID 149 (S): H 8.209 8.209 8.457 -0.248 RESID 150 (I): N 123.218 123.218 120.262 2.956 RESID 150 (I): C 175.838 175.838 175.815 0.023 RESID 150 (I): CA 61.409 61.409 61.843 -0.434 RESID 150 (I): CB 37.304 37.304 38.507 -1.203 RESID 150 (I): H 8.462 8.462 8.254 0.208 RESID 151 (L): N 120.025 120.025 123.950 -3.925 RESID 151 (L): C 177.716 177.716 176.882 0.834 RESID 151 (L): CA 56.064 56.064 57.406 -1.342 RESID 151 (L): CB 40.557 40.557 41.645 -1.088 RESID 151 (L): H 7.571 7.571 8.372 -0.801 RESID 152 (D): N 116.908 116.908 113.055 3.853 RESID 152 (D): C 175.895 175.895 175.653 0.242 RESID 152 (D): CA 53.746 53.746 53.102 0.644 RESID 152 (D): CB 41.286 41.286 40.110 1.176 RESID 152 (D): H 7.630 7.630 8.348 -0.718 RESID 153 (I): N 122.319 122.319 123.929 -1.610 RESID 153 (I): C 173.853 173.853 174.791 -0.938 RESID 153 (I): CA 59.638 59.638 60.869 -1.231 RESID 153 (I): CB 34.747 34.747 35.806 -1.059 RESID 153 (I): H 7.403 7.403 7.537 -0.134 RESID 154 (R): N 124.387 124.387 126.215 -1.828 RESID 154 (R): C 175.827 175.827 175.103 0.724 RESID 154 (R): CA 53.765 53.765 53.996 -0.231 RESID 154 (R): CB 31.680 31.680 32.753 -1.073 RESID 154 (R): H 8.139 8.139 7.904 0.235 RESID 155 (Q): N 127.249 127.249 125.584 1.665 RESID 155 (Q): C 177.138 177.138 176.307 0.831 RESID 155 (Q): CA 55.402 55.402 56.205 -0.803 RESID 155 (Q): CB 26.369 26.369 29.041 -2.672 RESID 155 (Q): H 7.672 7.672 7.681 -0.009 RESID 156 (G): N 116.938 116.938 113.575 3.363 RESID 156 (G): C 173.487 173.487 174.859 -1.372 RESID 156 (G): CA 44.636 44.636 43.404 1.232 RESID 156 (G): H 9.758 9.758 9.067 0.691 RESID 157 (P): C 177.032 177.032 177.410 -0.378 RESID 157 (P): CA 65.230 65.230 64.682 0.548 RESID 157 (P): CB 29.734 29.734 32.173 -2.439 RESID 158 (K): N 115.461 115.461 117.192 -1.731 RESID 158 (K): C 175.647 175.647 175.754 -0.107 RESID 158 (K): CA 53.583 53.583 55.149 -1.566 RESID 158 (K): CB 31.253 31.253 33.101 -1.848 RESID 158 (K): H 8.450 8.450 8.013 0.437 RESID 159 (E): N 126.095 126.095 122.024 4.071 RESID 159 (E): C 174.613 174.613 174.754 -0.141 RESID 159 (E): CA 53.043 53.043 53.707 -0.664 RESID 159 (E): CB 30.960 30.960 30.270 0.690 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.971 0.594 RESID 160 (P): CA 62.981 62.981 63.228 -0.247 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.890 3.397 RESID 161 (F): C 176.802 176.802 176.928 -0.126 RESID 161 (F): CA 62.535 62.535 62.395 0.140 RESID 161 (F): CB 38.448 38.448 39.759 -1.311 RESID 161 (F): H 9.394 9.394 9.169 0.225 RESID 162 (R): N 116.012 116.012 117.484 -1.472 RESID 162 (R): C 177.306 177.306 177.812 -0.506 RESID 162 (R): CA 59.309 59.309 59.099 0.210 RESID 162 (R): CB 28.973 28.973 29.009 -0.035 RESID 162 (R): H 8.971 8.971 8.284 0.687 RESID 163 (D): N 119.311 119.311 120.152 -0.841 RESID 163 (D): C 178.200 178.200 177.490 0.710 RESID 163 (D): CA 56.674 56.674 56.606 0.068 RESID 163 (D): CB 39.404 39.404 40.844 -1.440 RESID 163 (D): H 6.904 6.904 7.770 -0.866 RESID 164 (Y): N 124.751 124.751 121.796 2.955 RESID 164 (Y): C 175.827 175.827 177.618 -1.791 RESID 164 (Y): CA 59.022 59.022 60.899 -1.877 RESID 164 (Y): CB 37.334 37.334 38.226 -0.892 RESID 164 (Y): H 7.530 7.530 7.611 -0.081 RESID 165 (V): N 120.451 120.451 118.889 1.562 RESID 165 (V): C 177.809 177.809 177.702 0.107 RESID 165 (V): CA 65.890 65.890 66.811 -0.921 RESID 165 (V): CB 30.516 30.516 31.098 -0.582 RESID 165 (V): H 8.199 8.199 7.982 0.217 RESID 166 (D): N 117.911 117.911 119.444 -1.533 RESID 166 (D): C 178.810 178.810 178.591 0.219 RESID 166 (D): CA 57.211 57.211 57.392 -0.181 RESID 166 (D): CB 40.419 40.419 40.594 -0.175 RESID 166 (D): H 7.436 7.436 7.768 -0.332 RESID 167 (R): N 119.417 119.417 119.483 -0.066 RESID 167 (R): C 178.956 178.956 178.679 0.277 RESID 167 (R): CA 59.500 59.500 58.992 0.508 RESID 167 (R): CB 29.748 29.748 29.814 -0.066 RESID 167 (R): H 7.846 7.846 7.925 -0.079 RESID 168 (F): N 124.802 124.802 121.471 3.331 RESID 168 (F): C 177.173 177.173 177.056 0.117 RESID 168 (F): CA 61.738 61.738 61.939 -0.201 RESID 168 (F): CB 38.397 38.397 38.785 -0.388 RESID 168 (F): H 8.937 8.937 8.568 0.369 RESID 169 (Y): N 116.773 116.773 119.519 -2.746 RESID 169 (Y): C 178.933 178.933 177.345 1.588 RESID 169 (Y): CA 62.795 62.795 61.835 0.960 RESID 169 (Y): CB 36.463 36.463 38.606 -2.143 RESID 169 (Y): H 8.588 8.588 8.724 -0.136 RESID 170 (K): N 121.137 121.137 119.618 1.519 RESID 170 (K): C 179.460 179.460 178.983 0.477 RESID 170 (K): CA 59.469 59.469 59.877 -0.408 RESID 170 (K): CB 31.416 31.416 32.323 -0.907 RESID 170 (K): H 8.188 8.188 8.353 -0.165 RESID 171 (T): N 117.164 117.164 116.311 0.853 RESID 171 (T): C 175.757 175.757 176.551 -0.794 RESID 171 (T): CA 65.985 65.985 66.167 -0.182 RESID 171 (T): CB 67.866 67.866 68.651 -0.785 RESID 171 (T): H 7.593 7.593 7.864 -0.271 RESID 172 (L): N 122.652 122.652 122.440 0.212 RESID 172 (L): C 178.272 178.272 177.926 0.346 RESID 172 (L): CA 57.093 57.093 57.561 -0.468 RESID 172 (L): CB 41.061 41.061 41.446 -0.384 RESID 172 (L): H 7.822 7.822 8.044 -0.222 RESID 173 (R): N 116.836 116.836 117.836 -1.000 RESID 173 (R): C 177.861 177.861 177.643 0.218 RESID 173 (R): CA 57.454 57.454 58.266 -0.812 RESID 173 (R): CB 28.836 28.836 29.759 -0.923 RESID 173 (R): H 7.868 7.868 7.900 -0.032 RESID 174 (A): N 122.072 122.072 118.877 3.195 RESID 174 (A): C 178.754 178.754 177.236 1.518 RESID 174 (A): CA 53.140 53.140 52.317 0.823 RESID 174 (A): CB 17.696 17.696 19.134 -1.438 RESID 174 (A): H 7.502 7.502 7.252 0.250 RESID 175 (E): N 118.608 118.608 119.748 -1.140 RESID 175 (E): CA 56.862 56.862 55.100 1.762 RESID 175 (E): CB 29.061 29.061 30.530 -1.469 RESID 175 (E): H 7.891 7.891 7.364 0.527 RESID 176 (Q): C 176.010 176.010 174.230 1.780 RESID 176 (Q): CA 55.871 55.871 54.727 1.144 RESID 176 (Q): CB 27.612 27.612 27.332 0.280 RESID 177 (A): N 123.211 123.211 124.507 -1.296 RESID 177 (A): C 177.935 177.935 176.210 1.725 RESID 177 (A): CA 52.492 52.492 50.721 1.771 RESID 177 (A): CB 18.267 18.267 21.226 -2.959 RESID 177 (A): H 7.910 7.910 7.754 0.156 RESID 178 (S): N 114.405 114.405 114.942 -0.537 RESID 178 (S): C 174.829 174.829 176.188 -1.359 RESID 178 (S): CA 57.818 57.818 57.883 -0.064 RESID 178 (S): CB 63.324 63.324 64.414 -1.090 RESID 178 (S): H 8.050 8.050 8.499 -0.449 RESID 179 (Q): N 121.601 121.601 122.690 -1.089 RESID 179 (Q): CA 56.477 56.477 59.171 -2.694 RESID 179 (Q): CB 28.612 28.612 28.678 -0.066 RESID 179 (Q): H 8.387 8.387 8.950 -0.563 RESID 182 (K): C 177.038 177.038 178.841 -1.803 RESID 183 (N): N 119.440 119.440 118.933 0.507 RESID 183 (N): C 175.535 175.535 177.102 -1.567 RESID 183 (N): CA 53.510 53.510 56.066 -2.556 RESID 183 (N): CB 38.063 38.063 38.288 -0.225 RESID 183 (N): H 8.361 8.361 8.319 0.042 RESID 184 (A): N 123.874 123.874 122.141 1.733 RESID 184 (A): C 178.395 178.395 179.469 -1.074 RESID 184 (A): CA 53.252 53.252 55.100 -1.848 RESID 184 (A): CB 18.013 18.013 18.310 -0.297 RESID 184 (A): H 8.113 8.113 7.639 0.474 RESID 185 (A): N 122.374 122.374 121.265 1.109 RESID 185 (A): C 179.011 179.011 179.399 -0.388 RESID 185 (A): CA 52.991 52.991 55.598 -2.607 RESID 185 (A): CB 17.509 17.509 18.463 -0.954 RESID 185 (A): H 8.228 8.228 7.868 0.360 RESID 186 (T): N 114.868 114.868 111.391 3.477 RESID 186 (T): C 175.524 175.524 176.604 -1.080 RESID 186 (T): CA 64.805 64.805 65.910 -1.105 RESID 186 (T): CB 68.599 68.599 68.822 -0.223 RESID 186 (T): H 8.065 8.065 8.023 0.042 RESID 187 (E): N 120.429 120.429 121.048 -0.619 RESID 187 (E): C 177.966 177.966 177.794 0.172 RESID 187 (E): CA 59.121 59.121 58.636 0.485 RESID 187 (E): CB 28.388 28.388 30.302 -1.915 RESID 187 (E): H 8.501 8.501 8.161 0.340 RESID 188 (T): N 113.138 113.138 109.991 3.147 RESID 188 (T): C 176.432 176.432 175.881 0.551 RESID 188 (T): CA 64.518 64.518 63.386 1.131 RESID 188 (T): CB 68.412 68.412 70.457 -2.045 RESID 188 (T): H 7.655 7.655 8.191 -0.536 RESID 189 (L): N 123.675 123.675 124.834 -1.159 RESID 189 (L): C 177.464 177.464 177.729 -0.265 RESID 189 (L): CA 57.020 57.020 57.947 -0.926 RESID 189 (L): CB 41.061 41.061 41.760 -0.699 RESID 189 (L): H 7.774 7.774 7.787 -0.013 RESID 190 (L): N 119.986 119.986 119.366 0.620 RESID 190 (L): C 180.380 180.380 177.888 2.492 RESID 190 (L): CA 57.020 57.020 57.358 -0.338 RESID 190 (L): CB 40.622 40.622 41.241 -0.619 RESID 190 (L): H 7.555 7.555 7.639 -0.084 RESID 191 (V): N 117.204 117.204 114.618 2.586 RESID 191 (V): C 177.419 177.419 178.818 -1.399 RESID 191 (V): CA 65.633 65.633 65.391 0.242 RESID 191 (V): CB 30.956 30.956 31.713 -0.757 RESID 191 (V): H 7.362 7.362 7.450 -0.088 RESID 192 (Q): N 117.410 117.410 121.419 -4.009 RESID 192 (Q): C 177.688 177.688 177.715 -0.027 RESID 192 (Q): CA 58.390 58.390 58.575 -0.185 RESID 192 (Q): CB 27.993 27.993 28.631 -0.638 RESID 192 (Q): H 7.833 7.833 8.577 -0.744 RESID 193 (N): N 115.828 115.828 115.327 0.501 RESID 193 (N): C 174.885 174.885 173.979 0.906 RESID 193 (N): CA 52.412 52.412 52.792 -0.380 RESID 193 (N): CB 37.762 37.762 39.214 -1.452 RESID 193 (N): H 7.754 7.754 8.454 -0.700 RESID 194 (A): N 124.973 124.973 122.621 2.352 RESID 194 (A): C 175.707 175.707 176.796 -1.089 RESID 194 (A): CA 51.299 51.299 51.939 -0.640 RESID 194 (A): CB 17.899 17.899 19.627 -1.728 RESID 194 (A): H 7.223 7.223 7.479 -0.256 RESID 195 (N): N 119.681 119.681 119.720 -0.039 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.215 -1.238 RESID 195 (N): CB 34.826 34.826 37.640 -2.814 RESID 195 (N): H 8.998 8.998 8.259 0.739 RESID 196 (P): C 178.957 178.957 178.156 0.801 RESID 196 (P): CA 66.313 66.313 66.038 0.275 RESID 196 (P): CB 31.188 31.188 31.801 -0.613 RESID 197 (D): N 115.972 115.972 116.293 -0.321 RESID 197 (D): C 179.114 179.114 178.284 0.830 RESID 197 (D): CA 56.882 56.882 56.313 0.569 RESID 197 (D): CB 40.323 40.323 40.715 -0.392 RESID 197 (D): H 7.626 7.626 9.131 -1.505 RESID 198 (C): N 116.920 116.920 120.067 -3.147 RESID 198 (C): C 176.548 176.548 176.001 0.547 RESID 198 (C): CA 63.112 63.112 61.548 1.564 RESID 198 (C): CB 27.065 27.065 27.720 -0.655 RESID 198 (C): H 8.484 8.484 8.055 0.429 RESID 199 (K): N 122.047 122.047 121.160 0.887 RESID 199 (K): C 178.115 178.115 178.578 -0.463 RESID 199 (K): CA 60.964 60.964 60.111 0.853 RESID 199 (K): CB 31.374 31.374 32.387 -1.013 RESID 199 (K): H 9.403 9.403 8.600 0.803 RESID 200 (T): N 113.368 113.368 112.650 0.718 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.306 0.116 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.414 -1.242 RESID 202 (L): C 180.658 180.658 178.978 1.680 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.404 0.960 RESID 203 (K): C 178.347 178.347 177.099 1.248 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.576 -1.872 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.032 -0.523 RESID 204 (A): C 178.811 178.811 177.612 1.199 RESID 204 (A): CA 52.929 52.929 51.786 1.143 RESID 204 (A): CB 17.493 17.493 19.330 -1.837 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.260 -1.694 RESID 205 (L): C 178.468 178.468 177.488 0.980 RESID 205 (L): CA 55.890 55.890 54.116 1.774 RESID 205 (L): CB 41.396 41.396 42.806 -1.410 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.533 -2.556 RESID 206 (G): C 171.732 171.732 175.022 -3.290 RESID 206 (G): CA 43.912 43.912 44.319 -0.407 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.598 0.505 RESID 207 (P): CA 63.017 63.017 63.921 -0.904 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.985 3.005 RESID 208 (G): C 174.548 174.548 173.583 0.965 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.965 -1.294 RESID 209 (A): C 177.737 177.737 177.477 0.260 RESID 209 (A): CA 52.003 52.003 52.446 -0.443 RESID 209 (A): CB 18.649 18.649 19.459 -0.810 RESID 209 (A): H 7.060 7.060 7.813 -0.753 RESID 210 (T): N 113.573 113.573 118.876 -5.303 RESID 210 (T): C 175.876 175.876 175.938 -0.062 RESID 210 (T): CA 59.969 59.969 61.234 -1.265 RESID 210 (T): CB 70.921 70.921 70.062 0.859 RESID 210 (T): H 8.509 8.509 7.857 0.652 RESID 211 (L): N 122.818 122.818 125.309 -2.491 RESID 211 (L): C 179.156 179.156 178.390 0.766 RESID 211 (L): CA 57.717 57.717 58.507 -0.790 RESID 211 (L): CB 40.094 40.094 41.642 -1.548 RESID 211 (L): H 8.808 8.808 8.773 0.035 RESID 212 (E): N 117.954 117.954 118.427 -0.473 RESID 212 (E): C 179.562 179.562 179.005 0.557 RESID 212 (E): CA 59.912 59.912 60.074 -0.162 RESID 212 (E): CB 28.175 28.175 28.827 -0.652 RESID 212 (E): H 8.486 8.486 8.948 -0.462 RESID 213 (E): N 120.923 120.923 119.168 1.755 RESID 213 (E): C 180.145 180.145 179.217 0.928 RESID 213 (E): CA 59.008 59.008 59.336 -0.328 RESID 213 (E): CB 28.702 28.702 29.325 -0.623 RESID 213 (E): H 7.686 7.686 7.447 0.239 RESID 214 (M): N 120.367 120.367 119.077 1.290 RESID 214 (M): C 177.479 177.479 178.408 -0.929 RESID 214 (M): CA 59.799 59.799 59.779 0.020 RESID 214 (M): CB 32.189 32.189 32.689 -0.500 RESID 214 (M): H 8.438 8.438 8.445 -0.007 RESID 215 (M): N 117.265 117.265 119.312 -2.047 RESID 215 (M): C 179.727 179.727 178.183 1.544 RESID 215 (M): CA 58.940 58.940 58.459 0.481 RESID 215 (M): CB 31.807 31.807 32.038 -0.231 RESID 215 (M): H 8.680 8.680 8.413 0.267 RESID 216 (T): N 117.065 117.065 114.776 2.289 RESID 216 (T): C 176.723 176.723 177.268 -0.545 RESID 216 (T): CA 66.075 66.075 66.560 -0.485 RESID 216 (T): CB 68.120 68.120 68.615 -0.495 RESID 216 (T): H 8.238 8.238 7.975 0.263 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.608 0.990 RESID 217 (A): CA 54.428 54.428 54.444 -0.016 RESID 217 (A): CB 18.026 18.026 18.528 -0.502 RESID 217 (A): H 7.900 7.900 8.177 -0.277 RESID 218 (C): N 111.318 111.318 116.323 -5.005 RESID 218 (C): C 175.569 175.569 174.062 1.507 RESID 218 (C): CA 59.945 59.945 57.887 2.058 RESID 218 (C): CB 27.627 27.627 28.186 -0.559 RESID 218 (C): H 7.318 7.318 7.664 -0.346 RESID 219 (Q): N 122.549 122.549 121.504 1.045 RESID 219 (Q): C 176.515 176.515 176.306 0.209 RESID 219 (Q): CA 57.863 57.863 57.311 0.552 RESID 219 (Q): CB 27.685 27.685 28.916 -1.231 RESID 219 (Q): H 7.437 7.437 7.432 0.005 RESID 220 (G): N 110.115 110.115 113.948 -3.833 RESID 220 (G): C 174.546 174.546 174.045 0.501 RESID 220 (G): CA 44.931 44.931 45.425 -0.494 RESID 220 (G): H 8.555 8.555 8.700 -0.145 N HA C CA CB H RESID 3 (V): -0.397 ----- -0.283 -1.854 -2.158 -0.117 RESID 4 (Q): 0.722 ----- 1.015 0.134 -0.812 -0.260 RESID 5 (N): 0.983 ----- 0.019 -3.444 -0.922 0.037 RESID 6 (L): -2.899 ----- 1.360 -0.253 -1.431 -0.462 RESID 7 (Q): -1.597 ----- -0.080 0.276 -0.455 -0.450 RESID 8 (G): 0.689 ----- 0.235 -0.064 ----- 0.475 RESID 9 (Q): 1.047 ----- -0.324 -1.191 -0.668 -0.181 RESID 10 (M): -1.512 ----- -0.061 -0.599 -0.676 -0.214 RESID 11 (V): -3.588 ----- 0.022 0.258 -1.671 0.052 RESID 12 (H): -1.529 ----- ----- 1.350 0.896 0.179 RESID 13 (Q): -0.922 ----- 0.190 -0.230 0.656 0.065 RESID 14 (A): -2.410 ----- 0.198 -0.609 -1.505 0.114 RESID 15 (I): -0.354 ----- -1.876 -0.279 -0.681 -0.285 RESID 16 (S): 1.215 ----- -0.005 -0.868 -1.181 -0.026 RESID 17 (P): ----- ----- 0.620 -0.379 -0.710 ----- RESID 18 (R): -0.020 ----- 0.678 -0.138 -0.584 0.256 RESID 19 (T): 1.121 ----- -0.748 -1.123 -0.717 0.228 RESID 20 (L): 0.035 ----- -0.277 -0.774 -1.271 -0.458 RESID 21 (N): -1.274 ----- -0.107 -0.903 -0.546 0.181 RESID 22 (A): -1.222 ----- ----- -0.688 -0.718 -0.341 RESID 23 (W): ----- ----- -2.206 -2.080 -0.554 ----- RESID 24 (V): 0.089 ----- 0.425 0.026 -0.546 0.085 RESID 25 (K): -3.450 ----- 0.056 -1.026 -1.530 0.178 RESID 26 (V): ----- ----- -0.334 -1.193 ----- ----- RESID 27 (V): 1.660 ----- 1.249 -0.836 -0.916 -0.143 RESID 28 (E): 1.000 ----- -0.634 -0.495 -0.541 0.602 RESID 29 (E): -2.135 ----- -0.369 -0.056 -0.342 -0.019 RESID 30 (K): -4.117 ----- 1.005 0.864 1.490 0.008 RESID 31 (A): 0.143 ----- -3.027 -2.006 -1.656 0.442 RESID 32 (F): 0.080 ----- 0.450 2.992 -1.344 -0.057 RESID 33 (S): -5.160 ----- -1.168 -0.346 0.235 -0.323 RESID 34 (P): ----- ----- 0.187 0.343 -1.004 ----- RESID 35 (E): 0.508 ----- -1.161 -0.683 0.267 -0.248 RESID 36 (V): -2.526 ----- -1.168 -1.506 -0.533 0.167 RESID 37 (I): -0.947 ----- 0.406 0.026 -1.432 -0.084 RESID 38 (P): ----- ----- 1.351 -1.042 -1.757 ----- RESID 39 (M): -0.780 ----- -1.103 0.063 -0.704 -0.586 RESID 40 (F): -0.145 ----- 1.417 -0.133 -1.216 -0.143 RESID 41 (S): 0.245 ----- 0.346 1.139 ----- 0.330 RESID 42 (A): -0.290 ----- 0.120 -0.284 -1.457 0.274 RESID 44 (S): 0.271 ----- 0.547 -0.048 -0.256 -0.203 RESID 45 (E): 1.938 ----- 0.556 0.201 -1.244 -0.177 RESID 46 (G): 3.523 ----- 0.555 0.173 ----- 0.635 RESID 47 (A): -4.622 ----- 1.173 0.667 -0.141 -0.093 RESID 48 (T): -6.564 ----- -0.086 -0.769 0.481 0.685 RESID 49 (P): ----- ----- -1.541 0.449 -1.920 ----- RESID 50 (Q): -0.956 ----- 0.985 0.657 0.084 -0.030 RESID 51 (D): 0.036 ----- -0.802 -0.083 0.172 0.243 RESID 52 (L): 0.399 ----- 0.045 -0.440 -2.296 -0.256 RESID 53 (N): 0.734 ----- 0.532 -0.111 -1.746 0.223 RESID 54 (T): 2.162 ----- 0.239 -0.095 -1.191 0.366 RESID 55 (M): 0.091 ----- 0.087 0.370 -0.453 -0.077 RESID 56 (L): 0.057 ----- -0.105 -0.484 -1.188 0.468 RESID 57 (N): -1.016 ----- -0.229 -1.558 -1.155 -0.181 RESID 58 (T): -3.304 ----- -0.973 -1.620 -0.150 -0.344 RESID 59 (V): 5.057 ----- -0.998 2.053 -1.273 -0.200 RESID 60 (G): 2.645 ----- -0.840 -2.364 ----- 0.641 RESID 61 (G): 0.493 ----- -1.467 -1.082 ----- -0.184 RESID 62 (H): -2.794 ----- ----- -0.633 0.568 0.451 RESID 63 (Q): -4.881 ----- 1.059 0.342 -1.479 0.364 RESID 64 (A): 0.107 ----- 1.350 -0.555 -1.146 0.165 RESID 65 (A): 0.242 ----- -0.066 -0.575 -1.043 -0.307 RESID 66 (M): -3.028 ----- 1.391 -2.777 -2.891 -0.152 RESID 67 (Q): 1.273 ----- 0.183 -0.769 -1.938 -0.065 RESID 68 (M): 0.996 ----- 0.742 0.702 -0.165 -0.177 RESID 69 (L): 3.206 ----- -0.475 0.507 -0.435 -0.184 RESID 70 (K): -0.676 ----- 0.150 -0.854 -1.457 -0.043 RESID 71 (E): 1.289 ----- 0.117 -0.084 -0.821 0.231 RESID 72 (T): 0.374 ----- -0.533 -0.397 -0.578 0.069 RESID 73 (I): 0.943 ----- -0.737 -0.700 -0.875 -0.245 RESID 74 (N): -0.688 ----- 1.193 -0.961 -1.325 -0.360 RESID 75 (E): 1.865 ----- 0.893 -0.367 -0.984 0.056 RESID 76 (E): 2.131 ----- 0.963 -0.677 -2.306 -0.009 RESID 77 (A): 3.033 ----- -0.695 -0.437 -1.345 0.307 RESID 78 (A): -0.480 ----- 1.157 -0.407 -1.503 -0.243 RESID 79 (E): 2.107 ----- 0.211 -0.880 -1.259 -0.087 RESID 80 (W): -1.412 ----- 1.745 0.604 -0.780 -0.440 RESID 81 (D): 1.028 ----- 0.197 0.252 -1.422 -0.011 RESID 82 (R): 2.341 ----- -0.452 0.549 -0.413 0.376 RESID 83 (L): -0.563 ----- -0.467 -1.745 -0.792 -0.171 RESID 84 (H): 1.687 ----- ----- -0.027 -2.203 -0.089 RESID 85 (P): ----- ----- 0.463 0.240 -1.280 ----- RESID 86 (V): 1.025 ----- 0.967 -0.887 -0.260 -0.118 RESID 87 (H): -0.070 ----- ----- -0.070 -1.556 0.318 RESID 88 (A): -0.555 ----- -0.402 -0.701 -1.063 -0.086 RESID 89 (G): 0.382 ----- -1.679 -0.114 ----- -0.260 RESID 90 (P): ----- ----- 0.785 -0.098 -1.261 ----- RESID 91 (I): 0.101 ----- -0.332 -0.026 -0.193 0.041 RESID 92 (A): 0.180 ----- -1.900 -0.862 -1.448 -0.100 RESID 93 (P): ----- ----- 0.996 -0.890 -1.247 ----- RESID 94 (G): 8.558 ----- 0.360 -0.049 ----- 0.462 RESID 95 (Q): 1.559 ----- 0.050 -0.043 -2.313 -0.112 RESID 96 (M): 1.313 ----- 0.599 0.079 -1.639 0.031 RESID 97 (R): -2.953 ----- -0.985 -1.716 -2.356 0.089 RESID 98 (E): -1.538 ----- -0.499 -1.045 -0.914 -0.096 RESID 99 (P): ----- ----- 0.798 0.195 ----- ----- RESID 100 (R): 1.661 ----- 0.014 -2.363 -2.156 0.837 RESID 101 (G): 7.896 ----- -0.006 0.648 ----- 2.315 RESID 102 (S): -0.471 ----- 1.117 -0.717 -1.004 0.770 RESID 103 (D): -0.456 ----- 1.727 -0.593 0.244 -0.036 RESID 104 (I): 7.065 ----- -3.785 1.319 -1.693 -0.065 RESID 105 (A): -5.690 ----- -0.318 -1.520 -1.546 -0.639 RESID 106 (G): -4.333 ----- -1.766 -0.812 ----- -0.363 RESID 107 (T): -1.350 ----- 1.225 -1.471 -0.744 0.238 RESID 108 (T): -5.416 ----- -0.713 -1.152 -0.912 -0.515 RESID 109 (S): -3.598 ----- 0.912 -3.592 1.207 -0.853 RESID 110 (T): -3.830 ----- 0.421 -2.491 0.537 0.457 RESID 111 (L): -2.737 ----- 0.000 -1.437 -1.581 0.133 RESID 112 (Q): -1.813 ----- 1.769 -0.588 -0.910 -0.652 RESID 113 (E): 2.502 ----- -1.294 -0.991 -0.395 -0.884 RESID 114 (Q): -1.386 ----- -0.529 0.212 -1.972 -0.271 RESID 115 (I): -1.576 ----- 1.404 0.207 -0.429 -0.067 RESID 116 (G): 3.317 ----- -0.724 -0.140 ----- -0.121 RESID 117 (W): -1.575 ----- 0.703 1.915 -2.451 0.162 RESID 118 (M): -1.173 ----- 0.123 0.438 0.922 0.099 RESID 119 (T): -4.345 ----- -0.765 -0.829 -0.120 -0.004 RESID 120 (H): 0.087 ----- ----- -0.291 -3.095 -0.598 RESID 121 (N): -0.703 ----- -1.266 -2.385 0.684 -0.400 RESID 123 (P): ----- ----- 1.239 0.484 -0.445 ----- RESID 124 (I): 0.578 ----- 1.582 0.678 -1.154 -0.378 RESID 125 (P): ----- ----- -0.088 0.386 -2.259 ----- RESID 126 (V): -2.818 ----- -0.631 -0.177 -0.818 0.928 RESID 127 (G): -1.819 ----- -0.918 -0.480 ----- -0.703 RESID 128 (E): -0.392 ----- 0.776 -1.161 -1.053 -0.079 RESID 129 (I): 1.428 ----- -1.164 -0.169 -0.544 0.052 RESID 130 (Y): -2.316 ----- 1.159 -4.667 -1.960 -0.478 RESID 131 (K): -2.715 ----- -0.828 0.216 -1.094 0.075 RESID 132 (R): -1.604 ----- 0.449 -0.104 -1.648 -0.330 RESID 133 (W): 3.637 ----- -0.543 -0.876 -0.135 0.293 RESID 134 (I): -0.358 ----- -0.063 -0.820 -0.568 0.442 RESID 135 (I): 1.545 ----- 0.374 0.376 -1.100 0.590 RESID 136 (L): 2.002 ----- 1.831 0.325 -1.095 -0.020 RESID 137 (G): 1.536 ----- -0.575 -0.041 ----- 0.111 RESID 138 (L): 0.555 ----- 0.208 -0.180 -0.599 1.007 RESID 139 (N): 0.199 ----- 0.381 0.010 0.189 0.281 RESID 140 (K): -0.849 ----- -0.115 1.067 -0.394 -0.061 RESID 141 (I): 0.007 ----- 0.714 -0.841 -0.698 -0.007 RESID 142 (V): -1.782 ----- 1.284 -0.944 -1.129 0.225 RESID 143 (R): 0.794 ----- -0.200 -1.069 -1.186 -0.429 RESID 144 (M): -0.511 ----- 0.018 -0.551 -1.302 0.220 RESID 145 (Y): -3.134 ----- -0.155 -2.023 0.115 -0.148 RESID 146 (S): 8.099 ----- ----- -1.381 -0.453 -0.784 RESID 147 (P): ----- ----- 1.326 0.446 -0.888 ----- RESID 148 (T): 3.588 ----- -0.113 -0.083 -0.489 0.206 RESID 149 (S): 0.816 ----- 2.958 -1.042 0.048 -0.248 RESID 150 (I): 2.956 ----- 0.023 -0.434 -1.203 0.208 RESID 151 (L): -3.925 ----- 0.834 -1.342 -1.088 -0.801 RESID 152 (D): 3.853 ----- 0.242 0.644 1.176 -0.718 RESID 153 (I): -1.610 ----- -0.938 -1.231 -1.059 -0.134 RESID 154 (R): -1.828 ----- 0.724 -0.231 -1.073 0.235 RESID 155 (Q): 1.665 ----- 0.831 -0.803 -2.672 -0.009 RESID 156 (G): 3.363 ----- -1.372 1.232 ----- 0.691 RESID 157 (P): ----- ----- -0.378 0.548 -2.439 ----- RESID 158 (K): -1.731 ----- -0.107 -1.566 -1.848 0.437 RESID 159 (E): 4.071 ----- -0.141 -0.664 0.690 -0.621 RESID 160 (P): ----- ----- 0.594 -0.247 -0.572 ----- RESID 161 (F): 3.397 ----- -0.126 0.140 -1.311 0.225 RESID 162 (R): -1.472 ----- -0.506 0.210 -0.035 0.687 RESID 163 (D): -0.841 ----- 0.710 0.068 -1.440 -0.866 RESID 164 (Y): 2.955 ----- -1.791 -1.877 -0.892 -0.081 RESID 165 (V): 1.562 ----- 0.107 -0.921 -0.582 0.217 RESID 166 (D): -1.533 ----- 0.219 -0.181 -0.175 -0.332 RESID 167 (R): -0.066 ----- 0.277 0.508 -0.066 -0.079 RESID 168 (F): 3.331 ----- 0.117 -0.201 -0.388 0.369 RESID 169 (Y): -2.746 ----- 1.588 0.960 -2.143 -0.136 RESID 170 (K): 1.519 ----- 0.477 -0.408 -0.907 -0.165 RESID 171 (T): 0.853 ----- -0.794 -0.182 -0.785 -0.271 RESID 172 (L): 0.212 ----- 0.346 -0.468 -0.384 -0.222 RESID 173 (R): -1.000 ----- 0.218 -0.812 -0.923 -0.032 RESID 174 (A): 3.195 ----- 1.518 0.823 -1.438 0.250 RESID 175 (E): -1.140 ----- ----- 1.762 -1.469 0.527 RESID 176 (Q): ----- ----- 1.780 1.144 0.280 ----- RESID 177 (A): -1.296 ----- 1.725 1.771 -2.959 0.156 RESID 178 (S): -0.537 ----- -1.359 -0.064 -1.090 -0.449 RESID 179 (Q): -1.089 ----- ----- -2.694 -0.066 -0.563 RESID 182 (K): ----- ----- -1.803 ----- ----- ----- RESID 183 (N): 0.507 ----- -1.567 -2.556 -0.225 0.042 RESID 184 (A): 1.733 ----- -1.074 -1.848 -0.297 0.474 RESID 185 (A): 1.109 ----- -0.388 -2.607 -0.954 0.360 RESID 186 (T): 3.477 ----- -1.080 -1.105 -0.223 0.042 RESID 187 (E): -0.619 ----- 0.172 0.485 -1.915 0.340 RESID 188 (T): 3.147 ----- 0.551 1.131 -2.045 -0.536 RESID 189 (L): -1.159 ----- -0.265 -0.926 -0.699 -0.013 RESID 190 (L): 0.620 ----- 2.492 -0.338 -0.619 -0.084 RESID 191 (V): 2.586 ----- -1.399 0.242 -0.757 -0.088 RESID 192 (Q): -4.009 ----- -0.027 -0.185 -0.638 -0.744 RESID 193 (N): 0.501 ----- 0.906 -0.380 -1.452 -0.700 RESID 194 (A): 2.352 ----- -1.089 -0.640 -1.728 -0.256 RESID 195 (N): -0.039 ----- -2.384 -1.238 -2.814 0.739 RESID 196 (P): ----- ----- 0.801 0.275 -0.613 ----- RESID 197 (D): -0.321 ----- 0.830 0.569 -0.392 -1.505 RESID 198 (C): -3.147 ----- 0.547 1.564 -0.655 0.429 RESID 199 (K): 0.887 ----- -0.463 0.853 -1.013 0.803 RESID 200 (T): 0.718 ----- -0.141 0.454 -0.107 -0.189 RESID 201 (I): 0.995 ----- 0.116 -0.005 -0.588 -0.342 RESID 202 (L): -1.242 ----- 1.680 -0.628 -0.448 -0.084 RESID 203 (K): 0.960 ----- 1.248 0.393 -1.872 -0.048 RESID 204 (A): -0.523 ----- 1.199 1.143 -1.837 -0.344 RESID 205 (L): -1.694 ----- 0.980 1.774 -1.410 0.135 RESID 206 (G): -2.556 ----- -3.290 -0.407 ----- -0.995 RESID 207 (P): ----- ----- 0.505 -0.904 -1.161 ----- RESID 208 (G): 3.005 ----- 0.965 0.461 ----- 0.369 RESID 209 (A): -1.294 ----- 0.260 -0.443 -0.810 -0.753 RESID 210 (T): -5.303 ----- -0.062 -1.265 0.859 0.652 RESID 211 (L): -2.491 ----- 0.766 -0.790 -1.548 0.035 RESID 212 (E): -0.473 ----- 0.557 -0.162 -0.652 -0.462 RESID 213 (E): 1.755 ----- 0.928 -0.328 -0.623 0.239 RESID 214 (M): 1.290 ----- -0.929 0.020 -0.500 -0.007 RESID 215 (M): -2.047 ----- 1.544 0.481 -0.231 0.267 RESID 216 (T): 2.289 ----- -0.545 -0.485 -0.495 0.263 RESID 217 (A): -1.281 ----- 0.990 -0.016 -0.502 -0.277 RESID 218 (C): -5.005 ----- 1.507 2.058 -0.559 -0.346 RESID 219 (Q): 1.045 ----- 0.209 0.552 -1.231 0.005 RESID 220 (G): -3.833 ----- 0.501 -0.494 ----- -0.145 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 196 Average Difference: 0.068 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 206 Average Difference: -0.084 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 214 Average Difference: 0.357 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 196 Average Difference: 0.924 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 196 Average Difference: 0.014 +/- 0.428 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.955 4.836 RESID 2 (I): C 175.063 175.063 174.594 0.469 RESID 2 (I): CA 60.065 60.065 59.672 0.393 RESID 2 (I): CB 36.867 36.867 41.267 -4.400 RESID 2 (I): H 8.831 8.831 7.983 0.848 RESID 3 (V): N 123.354 123.354 123.579 -0.225 RESID 3 (V): C 173.617 173.617 173.908 -0.291 RESID 3 (V): CA 58.823 58.823 60.665 -1.842 RESID 3 (V): CB 34.329 34.329 36.431 -2.102 RESID 3 (V): H 8.860 8.860 9.025 -0.165 RESID 4 (Q): N 122.481 122.481 122.086 0.395 RESID 4 (Q): C 176.888 176.888 175.644 1.244 RESID 4 (Q): CA 54.550 54.550 54.612 -0.062 RESID 4 (Q): CB 29.830 29.830 30.749 -0.919 RESID 4 (Q): H 8.296 8.296 8.517 -0.221 RESID 5 (N): N 124.947 124.947 123.017 1.930 RESID 5 (N): C 177.119 177.119 177.382 -0.263 RESID 5 (N): CA 50.735 50.735 53.679 -2.944 RESID 5 (N): CB 38.044 38.044 39.552 -1.508 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.080 -4.897 RESID 6 (L): C 178.117 178.117 176.666 1.451 RESID 6 (L): CA 56.988 56.988 57.117 -0.129 RESID 6 (L): CB 40.486 40.486 42.095 -1.609 RESID 6 (L): H 8.105 8.105 8.687 -0.582 RESID 7 (Q): N 116.388 116.388 117.703 -1.315 RESID 7 (Q): C 176.227 176.227 176.277 -0.050 RESID 7 (Q): CA 55.791 55.791 55.501 0.290 RESID 7 (Q): CB 27.704 27.704 28.019 -0.315 RESID 7 (Q): H 7.501 7.501 8.162 -0.661 RESID 8 (G): N 108.183 108.183 106.987 1.196 RESID 8 (G): C 174.173 174.173 173.872 0.301 RESID 8 (G): CA 45.064 45.064 45.239 -0.175 RESID 8 (G): H 8.026 8.026 7.639 0.387 RESID 9 (Q): N 120.487 120.487 119.027 1.460 RESID 9 (Q): C 175.131 175.131 175.560 -0.429 RESID 9 (Q): CA 53.886 53.886 55.006 -1.120 RESID 9 (Q): CB 28.735 28.735 29.179 -0.444 RESID 9 (Q): H 7.851 7.851 8.016 -0.165 RESID 10 (M): N 121.210 121.210 123.104 -1.894 RESID 10 (M): C 175.932 175.932 176.358 -0.426 RESID 10 (M): CA 53.785 53.785 54.197 -0.412 RESID 10 (M): CB 30.347 30.347 30.983 -0.636 RESID 10 (M): H 8.400 8.400 8.620 -0.220 RESID 11 (V): N 120.416 120.416 116.158 4.258 RESID 11 (V): C 174.205 174.205 173.905 0.300 RESID 11 (V): CA 59.235 59.235 58.438 0.797 RESID 11 (V): CB 34.596 34.596 35.182 -0.586 RESID 11 (V): H 9.040 9.040 8.929 0.111 RESID 12 (H): N 121.909 121.909 121.727 0.182 RESID 12 (H): CA 56.870 56.870 55.810 1.060 RESID 12 (H): CB 31.668 31.668 31.055 0.613 RESID 12 (H): H 8.642 8.642 8.750 -0.108 RESID 13 (Q): N 126.082 126.082 126.934 -0.852 RESID 13 (Q): C 173.720 173.720 174.062 -0.342 RESID 13 (Q): CA 53.626 53.626 54.112 -0.486 RESID 13 (Q): CB 31.475 31.475 30.708 0.767 RESID 13 (Q): H 7.896 7.896 7.755 0.141 RESID 14 (A): N 125.781 125.781 126.813 -1.032 RESID 14 (A): C 178.131 178.131 177.835 0.296 RESID 14 (A): CA 51.739 51.739 52.195 -0.456 RESID 14 (A): CB 18.009 18.009 19.660 -1.651 RESID 14 (A): H 8.247 8.247 8.287 -0.040 RESID 15 (I): N 121.877 121.877 122.978 -1.101 RESID 15 (I): C 174.650 174.650 176.448 -1.798 RESID 15 (I): CA 61.603 61.603 61.783 -0.180 RESID 15 (I): CB 37.613 37.613 38.173 -0.560 RESID 15 (I): H 8.202 8.202 8.518 -0.316 RESID 16 (S): N 123.697 123.697 123.000 0.697 RESID 16 (S): C 174.298 174.298 174.286 0.012 RESID 16 (S): CA 55.836 55.836 57.646 -1.810 RESID 16 (S): CB 63.057 63.057 63.391 -0.334 RESID 16 (S): H 8.384 8.384 8.461 -0.077 RESID 17 (P): C 178.827 178.827 178.438 0.389 RESID 17 (P): CA 64.869 64.869 65.560 -0.691 RESID 17 (P): CB 31.142 31.142 32.006 -0.864 RESID 18 (R): N 116.504 116.504 117.192 -0.688 RESID 18 (R): C 179.351 179.351 178.186 1.165 RESID 18 (R): CA 58.833 58.833 59.446 -0.613 RESID 18 (R): CB 28.926 28.926 29.986 -1.060 RESID 18 (R): H 7.897 7.897 8.567 -0.670 RESID 19 (T): N 119.908 119.908 117.752 2.156 RESID 19 (T): C 175.817 175.817 176.724 -0.907 RESID 19 (T): CA 65.762 65.762 66.679 -0.917 RESID 19 (T): CB 67.762 67.762 68.418 -0.656 RESID 19 (T): H 7.618 7.618 7.338 0.280 RESID 20 (L): N 121.346 121.346 122.372 -1.026 RESID 20 (L): C 178.591 178.591 179.261 -0.670 RESID 20 (L): CA 57.830 57.830 58.405 -0.575 RESID 20 (L): CB 40.426 40.426 41.651 -1.225 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.484 -1.153 RESID 21 (N): C 177.526 177.526 177.448 0.078 RESID 21 (N): CA 55.679 55.679 56.476 -0.797 RESID 21 (N): CB 37.657 37.657 38.813 -1.157 RESID 21 (N): H 8.517 8.517 8.298 0.219 RESID 22 (A): N 122.526 122.526 123.508 -0.982 RESID 22 (A): CA 54.428 54.428 55.181 -0.753 RESID 22 (A): CB 17.409 17.409 18.025 -0.616 RESID 22 (A): H 7.702 7.702 7.978 -0.276 RESID 23 (W): C 175.906 175.906 178.091 -2.185 RESID 23 (W): CA 58.122 58.122 60.126 -2.004 RESID 23 (W): CB 29.341 29.341 29.890 -0.549 RESID 24 (V): N 118.480 118.480 118.328 0.152 RESID 24 (V): C 178.306 178.306 177.841 0.465 RESID 24 (V): CA 66.097 66.097 66.064 0.033 RESID 24 (V): CB 30.675 30.675 31.192 -0.517 RESID 24 (V): H 8.221 8.221 8.106 0.115 RESID 25 (K): N 118.035 118.035 121.507 -3.472 RESID 25 (K): C 178.704 178.704 178.624 0.080 RESID 25 (K): CA 58.386 58.386 59.435 -1.049 RESID 25 (K): CB 30.792 30.792 32.336 -1.544 RESID 25 (K): H 7.698 7.698 7.507 0.191 RESID 26 (V): C 177.469 177.469 178.008 -0.539 RESID 26 (V): CA 65.601 65.601 66.611 -1.010 RESID 27 (V): N 120.533 120.533 118.837 1.696 RESID 27 (V): C 179.017 179.017 177.680 1.337 RESID 27 (V): CA 65.302 65.302 66.070 -0.768 RESID 27 (V): CB 29.846 29.846 30.675 -0.829 RESID 27 (V): H 7.246 7.246 7.355 -0.109 RESID 28 (E): N 119.999 119.999 119.275 0.724 RESID 28 (E): C 178.548 178.548 179.309 -0.761 RESID 28 (E): CA 58.829 58.829 59.338 -0.509 RESID 28 (E): CB 28.996 28.996 29.540 -0.544 RESID 28 (E): H 8.163 8.163 7.576 0.587 RESID 29 (E): N 116.358 116.358 118.272 -1.914 RESID 29 (E): C 178.425 178.425 178.636 -0.211 RESID 29 (E): CA 58.042 58.042 58.110 -0.068 RESID 29 (E): CB 29.953 29.953 30.437 -0.484 RESID 29 (E): H 8.002 8.002 8.024 -0.022 RESID 30 (K): N 115.943 115.943 119.555 -3.612 RESID 30 (K): C 176.723 176.723 175.847 0.876 RESID 30 (K): CA 54.979 54.979 53.951 1.028 RESID 30 (K): CB 31.428 31.428 30.149 1.279 RESID 30 (K): H 8.310 8.310 8.246 0.064 RESID 31 (A): N 123.665 123.665 123.397 0.268 RESID 31 (A): C 174.015 174.015 176.718 -2.703 RESID 31 (A): CA 52.642 52.642 54.451 -1.809 RESID 31 (A): CB 16.588 16.588 18.527 -1.939 RESID 31 (A): H 7.781 7.781 7.295 0.486 RESID 32 (F): N 113.862 113.862 117.216 -3.354 RESID 32 (F): C 174.661 174.661 174.545 0.116 RESID 32 (F): CA 57.609 57.609 56.001 1.608 RESID 32 (F): CB 36.578 36.578 37.938 -1.360 RESID 32 (F): H 7.179 7.179 8.109 -0.930 RESID 33 (S): N 114.864 114.864 117.872 -3.008 RESID 33 (S): C 173.330 173.330 174.659 -1.329 RESID 33 (S): CA 56.575 56.575 56.045 0.530 RESID 33 (S): CB 62.710 62.710 64.132 -1.422 RESID 33 (S): H 7.105 7.105 7.583 -0.478 RESID 34 (P): C 178.587 178.587 178.084 0.503 RESID 34 (P): CA 65.758 65.758 65.234 0.524 RESID 34 (P): CB 30.853 30.853 31.759 -0.906 RESID 35 (E): N 116.240 116.240 118.087 -1.847 RESID 35 (E): C 177.344 177.344 178.374 -1.030 RESID 35 (E): CA 58.325 58.325 58.678 -0.353 RESID 35 (E): CB 28.896 28.896 29.045 -0.149 RESID 35 (E): H 8.506 8.506 7.725 0.781 RESID 36 (V): N 117.206 117.206 119.690 -2.484 RESID 36 (V): C 176.812 176.812 177.152 -0.340 RESID 36 (V): CA 64.643 64.643 66.031 -1.388 RESID 36 (V): CB 30.708 30.708 32.060 -1.352 RESID 36 (V): H 8.179 8.179 7.783 0.396 RESID 37 (I): N 119.576 119.576 120.416 -0.840 RESID 37 (I): C 175.364 175.364 174.847 0.517 RESID 37 (I): CA 67.294 67.294 67.275 0.019 RESID 37 (I): CB 34.031 34.031 35.537 -1.506 RESID 37 (I): H 7.438 7.438 7.564 -0.126 RESID 38 (P): C 180.208 180.208 179.046 1.162 RESID 38 (P): CA 64.991 64.991 65.949 -0.958 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.413 116.413 116.590 -0.177 RESID 39 (M): C 177.328 177.328 178.310 -0.982 RESID 39 (M): CA 57.774 57.774 57.409 0.365 RESID 39 (M): CB 31.107 31.107 31.613 -0.506 RESID 39 (M): H 7.024 7.024 7.522 -0.498 RESID 40 (F): N 120.989 120.989 121.007 -0.018 RESID 40 (F): C 178.739 178.739 177.289 1.450 RESID 40 (F): CA 61.458 61.458 61.652 -0.194 RESID 40 (F): CB 37.571 37.571 38.925 -1.354 RESID 40 (F): H 8.736 8.736 8.973 -0.237 RESID 41 (S): N 114.834 114.834 115.643 -0.809 RESID 41 (S): C 175.784 175.784 175.771 0.013 RESID 41 (S): CA 61.979 61.979 61.452 0.527 RESID 41 (S): H 8.329 8.329 8.182 0.147 RESID 42 (A): N 122.458 122.458 123.712 -1.254 RESID 42 (A): C 180.324 180.324 180.397 -0.073 RESID 42 (A): CA 54.372 54.372 54.481 -0.109 RESID 42 (A): CB 17.418 17.418 18.928 -1.510 RESID 42 (A): H 7.710 7.710 7.455 0.255 RESID 44 (S): N 109.668 109.668 112.587 -2.919 RESID 44 (S): C 174.789 174.789 173.813 0.976 RESID 44 (S): CA 57.032 57.032 58.094 -1.062 RESID 44 (S): CB 62.801 62.801 62.670 0.131 RESID 44 (S): H 7.079 7.079 7.538 -0.459 RESID 45 (E): N 125.622 125.622 121.449 4.173 RESID 45 (E): C 178.227 178.227 177.009 1.218 RESID 45 (E): CA 57.752 57.752 57.600 0.152 RESID 45 (E): CB 28.288 28.288 29.566 -1.278 RESID 45 (E): H 7.015 7.015 7.044 -0.029 RESID 46 (G): N 115.828 115.828 111.289 4.539 RESID 46 (G): C 174.318 174.318 174.269 0.049 RESID 46 (G): CA 45.438 45.438 44.922 0.516 RESID 46 (G): H 9.212 9.212 8.448 0.764 RESID 47 (A): N 120.284 120.284 124.656 -4.372 RESID 47 (A): C 178.457 178.457 177.074 1.383 RESID 47 (A): CA 52.699 52.699 52.089 0.610 RESID 47 (A): CB 19.291 19.291 19.527 -0.236 RESID 47 (A): H 7.416 7.416 7.455 -0.039 RESID 48 (T): N 109.449 109.449 116.207 -6.758 RESID 48 (T): C 174.625 174.625 174.554 0.071 RESID 48 (T): CA 59.499 59.499 60.441 -0.941 RESID 48 (T): CB 68.913 68.913 68.601 0.312 RESID 48 (T): H 8.718 8.718 8.185 0.533 RESID 49 (P): C 176.943 176.943 178.447 -1.504 RESID 49 (P): CA 66.751 66.751 66.261 0.490 RESID 49 (P): CB 29.736 29.736 31.639 -1.903 RESID 50 (Q): N 116.424 116.424 117.267 -0.843 RESID 50 (Q): C 178.919 178.919 177.814 1.105 RESID 50 (Q): CA 59.693 59.693 59.140 0.553 RESID 50 (Q): CB 28.084 28.084 28.267 -0.183 RESID 50 (Q): H 8.342 8.342 7.956 0.386 RESID 51 (D): N 120.826 120.826 120.408 0.418 RESID 51 (D): C 178.224 178.224 179.040 -0.816 RESID 51 (D): CA 57.228 57.228 57.280 -0.052 RESID 51 (D): CB 40.617 40.617 40.570 0.047 RESID 51 (D): H 7.919 7.919 7.671 0.248 RESID 52 (L): N 120.317 120.317 119.662 0.655 RESID 52 (L): C 178.982 178.982 179.109 -0.127 RESID 52 (L): CA 57.690 57.690 58.181 -0.491 RESID 52 (L): CB 39.442 39.442 41.777 -2.335 RESID 52 (L): H 8.039 8.039 8.334 -0.295 RESID 53 (N): N 118.163 118.163 117.229 0.934 RESID 53 (N): C 178.149 178.149 177.554 0.595 RESID 53 (N): CA 56.040 56.040 56.057 -0.017 RESID 53 (N): CB 36.716 36.716 38.553 -1.837 RESID 53 (N): H 8.595 8.595 8.396 0.199 RESID 54 (T): N 120.183 120.183 118.050 2.133 RESID 54 (T): C 177.093 177.093 176.346 0.747 RESID 54 (T): CA 66.747 66.747 67.052 -0.305 RESID 54 (T): CB 67.605 67.605 68.922 -1.317 RESID 54 (T): H 8.362 8.362 8.031 0.331 RESID 55 (M): N 120.374 120.374 119.389 0.985 RESID 55 (M): C 179.477 179.477 179.290 0.187 RESID 55 (M): CA 59.922 59.922 57.943 1.979 RESID 55 (M): CB 32.091 32.091 31.558 0.532 RESID 55 (M): H 7.905 7.905 7.979 -0.074 RESID 56 (L): N 121.034 121.034 120.124 0.910 RESID 56 (L): C 178.977 178.977 179.398 -0.421 RESID 56 (L): CA 57.690 57.690 57.557 0.133 RESID 56 (L): CB 40.223 40.223 41.328 -1.105 RESID 56 (L): H 8.525 8.525 8.046 0.479 RESID 57 (N): N 116.447 116.447 118.588 -2.141 RESID 57 (N): C 177.102 177.102 177.742 -0.640 RESID 57 (N): CA 54.773 54.773 56.023 -1.250 RESID 57 (N): CB 37.490 37.490 38.691 -1.201 RESID 57 (N): H 8.375 8.375 8.646 -0.271 RESID 58 (T): N 111.724 111.724 114.777 -3.053 RESID 58 (T): C 174.958 174.958 175.661 -0.703 RESID 58 (T): CA 63.653 63.653 65.256 -1.603 RESID 58 (T): CB 68.986 68.986 69.130 -0.144 RESID 58 (T): H 7.483 7.483 7.864 -0.381 RESID 59 (V): N 120.153 120.153 115.747 4.406 RESID 59 (V): C 175.994 175.994 176.634 -0.640 RESID 59 (V): CA 62.564 62.564 60.518 2.046 RESID 59 (V): CB 30.523 30.523 31.234 -0.711 RESID 59 (V): H 7.307 7.307 7.541 -0.234 RESID 60 (G): N 113.309 113.309 111.051 2.258 RESID 60 (G): C 174.472 174.472 175.257 -0.785 RESID 60 (G): CA 44.892 44.892 47.302 -2.410 RESID 60 (G): H 8.197 8.197 7.500 0.697 RESID 61 (G): N 108.981 108.981 108.563 0.418 RESID 61 (G): C 173.931 173.931 175.422 -1.491 RESID 61 (G): CA 44.938 44.938 45.991 -1.053 RESID 61 (G): H 8.205 8.205 8.393 -0.188 RESID 62 (H): N 119.423 119.423 122.888 -3.465 RESID 62 (H): CA 55.375 55.375 55.732 -0.357 RESID 62 (H): CB 28.338 28.338 27.932 0.406 RESID 62 (H): H 8.249 8.249 7.793 0.456 RESID 63 (Q): N 120.112 120.112 125.422 -5.310 RESID 63 (Q): C 178.619 178.619 177.046 1.573 RESID 63 (Q): CA 60.016 60.016 59.169 0.847 RESID 63 (Q): CB 27.470 27.470 28.352 -0.882 RESID 63 (Q): H 8.312 8.312 8.017 0.295 RESID 64 (A): N 122.070 122.070 121.983 0.087 RESID 64 (A): C 180.645 180.645 179.224 1.421 RESID 64 (A): CA 54.363 54.363 54.513 -0.150 RESID 64 (A): CB 16.830 16.830 17.695 -0.865 RESID 64 (A): H 8.646 8.646 8.481 0.165 RESID 65 (A): N 122.101 122.101 121.756 0.345 RESID 65 (A): C 179.165 179.165 179.211 -0.046 RESID 65 (A): CA 54.323 54.323 55.001 -0.678 RESID 65 (A): CB 17.403 17.403 18.538 -1.135 RESID 65 (A): H 7.938 7.938 8.263 -0.325 RESID 66 (M): N 115.922 115.922 118.474 -2.552 RESID 66 (M): C 179.437 179.437 178.331 1.106 RESID 66 (M): CA 56.210 56.210 58.274 -2.064 RESID 66 (M): CB 29.680 29.680 32.005 -2.325 RESID 66 (M): H 8.328 8.328 8.472 -0.144 RESID 67 (Q): N 120.598 120.598 118.429 2.169 RESID 67 (Q): C 178.374 178.374 178.455 -0.081 RESID 67 (Q): CA 58.420 58.420 58.809 -0.389 RESID 67 (Q): CB 26.882 26.882 28.183 -1.301 RESID 67 (Q): H 8.174 8.174 8.193 -0.019 RESID 68 (M): N 119.693 119.693 120.495 -0.802 RESID 68 (M): C 179.669 179.669 178.412 1.257 RESID 68 (M): CA 58.406 58.406 57.744 0.662 RESID 68 (M): CB 31.717 31.717 32.182 -0.466 RESID 68 (M): H 7.557 7.557 7.688 -0.131 RESID 69 (L): N 123.248 123.248 119.895 3.353 RESID 69 (L): C 178.454 178.454 178.848 -0.394 RESID 69 (L): CA 58.521 58.521 57.999 0.522 RESID 69 (L): CB 40.712 40.712 41.236 -0.524 RESID 69 (L): H 8.287 8.287 8.387 -0.100 RESID 70 (K): N 119.528 119.528 120.124 -0.596 RESID 70 (K): C 178.891 178.891 178.629 0.262 RESID 70 (K): CA 59.369 59.369 60.391 -1.022 RESID 70 (K): CB 30.800 30.800 32.273 -1.473 RESID 70 (K): H 8.306 8.306 8.353 -0.047 RESID 71 (E): N 119.059 119.059 118.156 0.903 RESID 71 (E): C 179.464 179.464 179.218 0.246 RESID 71 (E): CA 59.103 59.103 59.056 0.047 RESID 71 (E): CB 28.395 28.395 29.143 -0.748 RESID 71 (E): H 8.163 8.163 7.930 0.233 RESID 72 (T): N 117.976 117.976 116.933 1.043 RESID 72 (T): C 175.916 175.916 176.485 -0.569 RESID 72 (T): CA 66.907 66.907 67.346 -0.439 RESID 72 (T): CB 68.163 68.163 68.668 -0.505 RESID 72 (T): H 7.794 7.794 7.674 0.120 RESID 73 (I): N 122.293 122.293 122.028 0.265 RESID 73 (I): C 176.844 176.844 177.583 -0.739 RESID 73 (I): CA 65.347 65.347 65.769 -0.422 RESID 73 (I): CB 37.020 37.020 37.839 -0.819 RESID 73 (I): H 8.260 8.260 8.581 -0.321 RESID 74 (N): N 116.956 116.956 118.138 -1.182 RESID 74 (N): C 178.642 178.642 177.608 1.034 RESID 74 (N): CA 55.588 55.588 56.761 -1.173 RESID 74 (N): CB 37.023 37.023 38.186 -1.163 RESID 74 (N): H 8.165 8.165 8.575 -0.410 RESID 75 (E): N 122.128 122.128 120.676 1.452 RESID 75 (E): C 179.549 179.549 178.604 0.945 RESID 75 (E): CA 58.896 58.896 59.068 -0.172 RESID 75 (E): CB 28.408 28.408 29.202 -0.794 RESID 75 (E): H 7.915 7.915 7.859 0.056 RESID 76 (E): N 120.857 120.857 119.129 1.728 RESID 76 (E): C 179.419 179.419 178.525 0.894 RESID 76 (E): CA 57.647 57.647 58.296 -0.649 RESID 76 (E): CB 26.078 26.078 28.393 -2.315 RESID 76 (E): H 8.090 8.090 8.104 -0.014 RESID 77 (A): N 124.318 124.318 121.295 3.023 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.437 54.437 54.862 -0.425 RESID 77 (A): CB 16.640 16.640 17.971 -1.331 RESID 77 (A): H 8.246 8.246 7.933 0.313 RESID 78 (A): N 119.667 119.667 120.566 -0.899 RESID 78 (A): C 181.374 181.374 179.971 1.403 RESID 78 (A): CA 54.261 54.261 54.973 -0.712 RESID 78 (A): CB 16.777 16.777 18.239 -1.462 RESID 78 (A): H 7.439 7.439 7.725 -0.286 RESID 79 (E): N 121.472 121.472 118.979 2.493 RESID 79 (E): C 178.435 178.435 178.503 -0.068 RESID 79 (E): CA 58.099 58.099 58.951 -0.852 RESID 79 (E): CB 28.086 28.086 29.617 -1.531 RESID 79 (E): H 7.696 7.696 7.621 0.075 RESID 80 (W): N 121.572 121.572 122.343 -0.771 RESID 80 (W): C 179.617 179.617 177.949 1.668 RESID 80 (W): CA 61.361 61.361 60.508 0.853 RESID 80 (W): CB 28.839 28.839 29.745 -0.906 RESID 80 (W): H 8.413 8.413 8.708 -0.295 RESID 81 (D): N 120.002 120.002 118.488 1.514 RESID 81 (D): C 178.558 178.558 178.282 0.276 RESID 81 (D): CA 57.136 57.136 57.073 0.063 RESID 81 (D): CB 38.951 38.951 40.899 -1.948 RESID 81 (D): H 8.161 8.161 8.173 -0.012 RESID 82 (R): N 121.010 121.010 118.263 2.747 RESID 82 (R): C 178.218 178.218 178.469 -0.251 RESID 82 (R): CA 58.773 58.773 58.154 0.619 RESID 82 (R): CB 29.605 29.605 29.953 -0.348 RESID 82 (R): H 7.766 7.766 7.459 0.307 RESID 83 (L): N 117.107 117.107 118.466 -1.359 RESID 83 (L): C 176.303 176.303 177.163 -0.860 RESID 83 (L): CA 54.728 54.728 56.608 -1.880 RESID 83 (L): CB 41.570 41.570 42.302 -0.732 RESID 83 (L): H 7.525 7.525 7.948 -0.423 RESID 84 (H): N 117.358 117.358 114.273 3.085 RESID 84 (H): CA 52.667 52.667 52.561 0.106 RESID 84 (H): CB 26.492 26.492 28.494 -2.002 RESID 84 (H): H 7.603 7.603 7.914 -0.311 RESID 85 (P): C 177.121 177.121 176.882 0.239 RESID 85 (P): CA 62.693 62.693 62.584 0.109 RESID 85 (P): CB 30.970 30.970 32.447 -1.477 RESID 86 (V): N 121.059 121.059 119.216 1.843 RESID 86 (V): C 176.303 176.303 175.924 0.379 RESID 86 (V): CA 61.702 61.702 62.708 -1.006 RESID 86 (V): CB 31.957 31.957 32.485 -0.528 RESID 86 (V): H 8.126 8.126 8.044 0.082 RESID 87 (H): N 125.415 125.415 121.264 4.151 RESID 87 (H): CA 55.425 55.425 54.550 0.875 RESID 87 (H): CB 29.192 29.192 30.065 -0.873 RESID 87 (H): H 8.746 8.746 7.697 1.049 RESID 88 (A): N 127.648 127.648 128.220 -0.572 RESID 88 (A): C 177.480 177.480 178.276 -0.796 RESID 88 (A): CA 51.855 51.855 52.731 -0.876 RESID 88 (A): CB 18.400 18.400 18.752 -0.351 RESID 88 (A): H 8.377 8.377 8.750 -0.373 RESID 89 (G): N 109.302 109.302 109.458 -0.156 RESID 89 (G): C 171.236 171.236 172.969 -1.733 RESID 89 (G): CA 43.948 43.948 43.959 -0.011 RESID 89 (G): H 7.929 7.929 8.287 -0.358 RESID 90 (P): C 176.953 176.953 176.439 0.514 RESID 90 (P): CA 62.511 62.511 62.909 -0.398 RESID 90 (P): CB 31.228 31.228 32.773 -1.545 RESID 91 (I): N 122.181 122.181 117.062 5.119 RESID 91 (I): C 175.776 175.776 175.447 0.329 RESID 91 (I): CA 59.711 59.711 60.344 -0.633 RESID 91 (I): CB 37.679 37.679 38.511 -0.832 RESID 91 (I): H 8.239 8.239 8.066 0.173 RESID 92 (A): N 130.746 130.746 129.857 0.889 RESID 92 (A): C 175.049 175.049 177.318 -2.269 RESID 92 (A): CA 50.054 50.054 50.617 -0.563 RESID 92 (A): CB 17.059 17.059 18.256 -1.197 RESID 92 (A): H 8.260 8.260 8.458 -0.198 RESID 93 (P): C 178.165 178.165 177.166 0.999 RESID 93 (P): CA 63.580 63.580 64.474 -0.894 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.275 112.275 103.736 8.539 RESID 94 (G): C 174.269 174.269 173.856 0.413 RESID 94 (G): CA 44.895 44.895 44.939 -0.044 RESID 94 (G): H 8.610 8.610 8.150 0.460 RESID 95 (Q): N 120.052 120.052 118.832 1.220 RESID 95 (Q): C 175.195 175.195 175.328 -0.133 RESID 95 (Q): CA 54.175 54.175 54.104 0.071 RESID 95 (Q): CB 28.925 28.925 31.010 -2.085 RESID 95 (Q): H 7.785 7.785 7.915 -0.130 RESID 96 (M): N 121.572 121.572 119.787 1.785 RESID 96 (M): C 176.072 176.072 175.910 0.162 RESID 96 (M): CA 54.297 54.297 53.427 0.870 RESID 96 (M): CB 33.491 33.491 34.400 -0.909 RESID 96 (M): H 8.414 8.414 8.288 0.126 RESID 97 (R): N 123.907 123.907 124.969 -1.062 RESID 97 (R): C 174.875 174.875 176.072 -1.197 RESID 97 (R): CA 54.851 54.851 56.454 -1.603 RESID 97 (R): CB 29.102 29.102 31.132 -2.030 RESID 97 (R): H 8.664 8.664 8.582 0.082 RESID 98 (E): N 123.482 123.482 126.159 -2.677 RESID 98 (E): C 174.698 174.698 174.994 -0.296 RESID 98 (E): CA 53.830 53.830 54.783 -0.953 RESID 98 (E): CB 28.870 28.870 29.651 -0.781 RESID 98 (E): H 8.642 8.642 8.834 -0.192 RESID 99 (P): C 177.311 177.311 176.644 0.667 RESID 99 (P): CA 62.255 62.255 62.048 0.207 RESID 100 (R): N 122.208 122.208 120.874 1.334 RESID 100 (R): C 178.541 178.541 178.525 0.016 RESID 100 (R): CA 52.801 52.801 54.159 -1.358 RESID 100 (R): CB 29.642 29.642 31.445 -1.803 RESID 100 (R): H 9.697 9.697 8.493 1.204 RESID 101 (G): N 117.170 117.170 108.697 8.473 RESID 101 (G): C 176.082 176.082 176.010 0.072 RESID 101 (G): CA 48.020 48.020 47.402 0.618 RESID 101 (G): H 11.573 11.573 9.196 2.377 RESID 102 (S): N 115.094 115.094 115.323 -0.229 RESID 102 (S): C 176.937 176.937 175.846 1.091 RESID 102 (S): CA 60.434 60.434 60.578 -0.145 RESID 102 (S): CB 61.273 61.273 62.316 -1.043 RESID 102 (S): H 9.196 9.196 8.371 0.825 RESID 103 (D): N 123.328 123.328 123.737 -0.409 RESID 103 (D): C 179.792 179.792 177.892 1.900 RESID 103 (D): CA 56.436 56.436 56.916 -0.480 RESID 103 (D): CB 40.620 40.620 40.367 0.253 RESID 103 (D): H 7.310 7.310 7.355 -0.045 RESID 104 (I): N 126.102 126.102 118.991 7.111 RESID 104 (I): C 172.720 172.720 176.505 -3.785 RESID 104 (I): CA 65.307 65.307 63.994 1.313 RESID 104 (I): CB 35.733 35.733 37.417 -1.684 RESID 104 (I): H 7.372 7.372 7.420 -0.048 RESID 105 (A): N 112.554 112.554 118.242 -5.688 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.633 -1.532 RESID 105 (A): CB 17.583 17.583 19.123 -1.540 RESID 105 (A): H 6.904 6.904 7.535 -0.631 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.565 -1.759 RESID 106 (G): CA 44.927 44.927 45.735 -0.808 RESID 106 (G): H 6.898 6.898 7.256 -0.358 RESID 107 (T): N 113.544 113.544 115.046 -1.502 RESID 107 (T): C 177.016 177.016 175.655 1.361 RESID 107 (T): CA 63.516 63.516 65.008 -1.492 RESID 107 (T): CB 68.163 68.163 68.959 -0.796 RESID 107 (T): H 8.163 8.163 7.954 0.209 RESID 108 (T): N 106.573 106.573 113.016 -6.443 RESID 108 (T): C 173.268 173.268 174.152 -0.884 RESID 108 (T): CA 60.605 60.605 61.574 -0.969 RESID 108 (T): CB 68.841 68.841 69.638 -0.797 RESID 108 (T): H 7.075 7.075 7.587 -0.512 RESID 109 (S): N 112.536 112.536 117.104 -4.568 RESID 109 (S): C 174.094 174.094 173.682 0.412 RESID 109 (S): CA 53.701 53.701 56.939 -3.238 RESID 109 (S): CB 65.895 65.895 66.756 -0.861 RESID 109 (S): H 7.060 7.060 7.758 -0.698 RESID 110 (T): N 113.004 113.004 114.025 -1.021 RESID 110 (T): C 175.876 175.876 175.696 0.180 RESID 110 (T): CA 59.162 59.162 60.111 -0.949 RESID 110 (T): CB 70.769 70.769 70.375 0.394 RESID 110 (T): H 8.787 8.787 8.378 0.409 RESID 111 (L): N 122.967 122.967 123.659 -0.692 RESID 111 (L): C 178.174 178.174 178.264 -0.090 RESID 111 (L): CA 56.860 56.860 57.975 -1.115 RESID 111 (L): CB 39.984 39.984 41.128 -1.144 RESID 111 (L): H 8.741 8.741 8.711 0.030 RESID 112 (Q): N 116.024 116.024 116.985 -0.961 RESID 112 (Q): C 179.694 179.694 178.614 1.080 RESID 112 (Q): CA 59.104 59.104 59.055 0.049 RESID 112 (Q): CB 26.831 26.831 27.600 -0.769 RESID 112 (Q): H 8.081 8.081 8.813 -0.732 RESID 113 (E): N 121.141 121.141 120.068 1.073 RESID 113 (E): C 177.759 177.759 179.046 -1.287 RESID 113 (E): CA 58.358 58.358 59.083 -0.725 RESID 113 (E): CB 28.283 28.283 29.146 -0.863 RESID 113 (E): H 7.593 7.593 7.644 -0.051 RESID 114 (Q): N 118.198 118.198 119.392 -1.194 RESID 114 (Q): C 178.242 178.242 178.650 -0.408 RESID 114 (Q): CA 59.583 59.583 59.464 0.119 RESID 114 (Q): CB 26.944 26.944 28.931 -1.987 RESID 114 (Q): H 7.933 7.933 8.162 -0.229 RESID 115 (I): N 118.448 118.448 120.112 -1.664 RESID 115 (I): C 179.560 179.560 178.371 1.189 RESID 115 (I): CA 65.155 65.155 64.778 0.377 RESID 115 (I): CB 37.279 37.279 37.771 -0.492 RESID 115 (I): H 8.568 8.568 8.614 -0.046 RESID 116 (G): N 111.302 111.302 108.080 3.222 RESID 116 (G): C 176.050 176.050 175.613 0.437 RESID 116 (G): CA 46.771 46.771 46.835 -0.064 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.111 0.765 RESID 117 (W): C 178.942 178.942 178.196 0.746 RESID 117 (W): CA 61.621 61.621 58.806 2.815 RESID 117 (W): CB 26.857 26.857 29.497 -2.640 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 117.961 -1.433 RESID 118 (M): C 177.384 177.384 177.310 0.074 RESID 118 (M): CA 59.275 59.275 57.899 1.376 RESID 118 (M): CB 33.959 33.959 32.572 1.387 RESID 118 (M): H 8.442 8.442 8.355 0.087 RESID 119 (T): N 105.036 105.036 108.536 -3.500 RESID 119 (T): C 173.698 173.698 174.568 -0.870 RESID 119 (T): CA 60.667 60.667 61.570 -0.903 RESID 119 (T): CB 69.513 69.513 69.142 0.371 RESID 119 (T): H 7.840 7.840 7.818 0.022 RESID 120 (H): N 123.828 123.828 123.438 0.390 RESID 120 (H): CA 56.865 56.865 56.488 0.377 RESID 120 (H): CB 28.064 28.064 31.291 -3.227 RESID 120 (H): H 7.160 7.160 7.870 -0.710 RESID 121 (N): N 119.862 119.862 120.308 -0.446 RESID 121 (N): C 172.676 172.676 173.485 -0.809 RESID 121 (N): CA 48.832 48.832 50.685 -1.853 RESID 121 (N): CB 39.097 39.097 38.118 0.979 RESID 121 (N): H 7.310 7.310 7.424 -0.114 RESID 123 (P): C 177.534 177.534 176.088 1.446 RESID 123 (P): CA 63.741 63.741 63.235 0.506 RESID 123 (P): CB 31.775 31.775 32.260 -0.485 RESID 124 (I): N 122.925 122.925 121.978 0.947 RESID 124 (I): C 176.283 176.283 174.808 1.475 RESID 124 (I): CA 58.730 58.730 57.186 1.544 RESID 124 (I): CB 37.233 37.233 37.904 -0.671 RESID 124 (I): H 8.174 8.174 8.636 -0.462 RESID 125 (P): C 176.868 176.868 177.748 -0.880 RESID 125 (P): CA 62.385 62.385 62.025 0.360 RESID 125 (P): CB 27.782 27.782 29.780 -1.998 RESID 126 (V): N 116.272 116.272 118.679 -2.407 RESID 126 (V): C 176.584 176.584 177.084 -0.500 RESID 126 (V): CA 65.369 65.369 65.774 -0.405 RESID 126 (V): CB 29.835 29.835 30.482 -0.647 RESID 126 (V): H 8.968 8.968 8.191 0.777 RESID 127 (G): N 106.453 106.453 108.636 -2.183 RESID 127 (G): C 174.703 174.703 175.405 -0.702 RESID 127 (G): CA 46.759 46.759 47.270 -0.511 RESID 127 (G): H 7.649 7.649 8.441 -0.792 RESID 128 (E): N 121.659 121.659 121.846 -0.187 RESID 128 (E): C 179.564 179.564 178.631 0.933 RESID 128 (E): CA 57.803 57.803 59.105 -1.302 RESID 128 (E): CB 28.427 28.427 29.512 -1.085 RESID 128 (E): H 7.491 7.491 7.528 -0.037 RESID 129 (I): N 121.519 121.519 119.689 1.830 RESID 129 (I): C 176.160 176.160 177.582 -1.422 RESID 129 (I): CA 64.796 64.796 63.616 1.180 RESID 129 (I): CB 37.048 37.048 36.410 0.638 RESID 129 (I): H 7.994 7.994 7.989 0.005 RESID 130 (Y): N 117.160 117.160 120.185 -3.025 RESID 130 (Y): C 178.253 178.253 177.330 0.923 RESID 130 (Y): CA 55.169 55.169 60.316 -5.147 RESID 130 (Y): CB 35.832 35.832 37.762 -1.930 RESID 130 (Y): H 7.161 7.161 7.716 -0.555 RESID 131 (K): N 116.788 116.788 119.372 -2.584 RESID 131 (K): C 177.725 177.725 178.915 -1.190 RESID 131 (K): CA 59.987 59.987 59.822 0.165 RESID 131 (K): CB 31.065 31.065 32.139 -1.073 RESID 131 (K): H 7.892 7.892 7.791 0.101 RESID 132 (R): N 118.026 118.026 119.064 -1.038 RESID 132 (R): C 179.174 179.174 178.978 0.196 RESID 132 (R): CA 59.443 59.443 59.353 0.090 RESID 132 (R): CB 28.352 28.352 29.706 -1.354 RESID 132 (R): H 7.443 7.443 7.806 -0.363 RESID 133 (W): N 122.221 122.221 119.533 2.688 RESID 133 (W): C 178.412 178.412 178.951 -0.539 RESID 133 (W): CA 57.964 57.964 58.995 -1.032 RESID 133 (W): CB 28.473 28.473 28.296 0.177 RESID 133 (W): H 7.838 7.838 7.590 0.248 RESID 134 (I): N 119.651 119.651 119.992 -0.341 RESID 134 (I): C 178.206 178.206 178.255 -0.049 RESID 134 (I): CA 64.967 64.967 65.773 -0.806 RESID 134 (I): CB 36.899 36.899 37.450 -0.551 RESID 134 (I): H 8.356 8.356 7.904 0.452 RESID 135 (I): N 121.563 121.563 120.008 1.555 RESID 135 (I): C 178.458 178.458 178.074 0.384 RESID 135 (I): CA 65.746 65.746 65.357 0.389 RESID 135 (I): CB 36.587 36.587 37.675 -1.088 RESID 135 (I): H 8.721 8.721 8.110 0.611 RESID 136 (L): N 122.910 122.910 120.911 1.999 RESID 136 (L): C 180.667 180.667 178.838 1.829 RESID 136 (L): CA 58.362 58.362 58.039 0.323 RESID 136 (L): CB 40.278 40.278 41.372 -1.094 RESID 136 (L): H 8.195 8.195 8.213 -0.018 RESID 137 (G): N 108.300 108.300 106.960 1.340 RESID 137 (G): C 175.559 175.559 176.075 -0.516 RESID 137 (G): CA 47.114 47.114 47.248 -0.135 RESID 137 (G): H 8.104 8.104 8.050 0.054 RESID 138 (L): N 123.101 123.101 122.740 0.361 RESID 138 (L): C 178.850 178.850 178.754 0.096 RESID 138 (L): CA 57.568 57.568 57.598 -0.030 RESID 138 (L): CB 40.986 40.986 41.407 -0.421 RESID 138 (L): H 9.333 9.333 8.253 1.080 RESID 139 (N): N 117.852 117.852 117.522 0.330 RESID 139 (N): C 177.742 177.742 177.441 0.301 RESID 139 (N): CA 56.533 56.533 56.549 -0.016 RESID 139 (N): CB 38.540 38.540 38.452 0.088 RESID 139 (N): H 8.600 8.600 8.337 0.263 RESID 140 (K): N 119.693 119.693 120.388 -0.695 RESID 140 (K): C 178.941 178.941 179.056 -0.115 RESID 140 (K): CA 59.532 59.532 59.393 0.139 RESID 140 (K): CB 31.590 31.590 32.374 -0.784 RESID 140 (K): H 7.498 7.498 7.546 -0.048 RESID 141 (I): N 120.496 120.496 120.129 0.367 RESID 141 (I): C 178.242 178.242 177.863 0.379 RESID 141 (I): CA 64.715 64.715 65.347 -0.632 RESID 141 (I): CB 37.361 37.361 38.018 -0.657 RESID 141 (I): H 7.830 7.830 7.952 -0.122 RESID 142 (V): N 118.907 118.907 118.222 0.685 RESID 142 (V): C 178.837 178.837 176.902 1.935 RESID 142 (V): CA 65.073 65.073 65.750 -0.677 RESID 142 (V): CB 30.815 30.815 31.304 -0.489 RESID 142 (V): H 8.405 8.405 8.197 0.208 RESID 143 (R): N 118.053 118.053 119.135 -1.082 RESID 143 (R): C 177.905 177.905 178.220 -0.315 RESID 143 (R): CA 57.985 57.985 58.676 -0.691 RESID 143 (R): CB 29.022 29.022 30.357 -1.335 RESID 143 (R): H 7.497 7.497 8.083 -0.586 RESID 144 (M): N 117.938 117.938 117.154 0.784 RESID 144 (M): C 177.038 177.038 176.551 0.487 RESID 144 (M): CA 57.002 57.002 56.505 0.497 RESID 144 (M): CB 31.937 31.937 32.998 -1.061 RESID 144 (M): H 7.794 7.794 7.630 0.164 RESID 145 (Y): N 117.996 117.996 119.500 -1.504 RESID 145 (Y): C 175.823 175.823 174.706 1.117 RESID 145 (Y): CA 58.392 58.392 59.673 -1.281 RESID 145 (Y): CB 38.055 38.055 39.123 -1.068 RESID 145 (Y): H 7.957 7.957 7.853 0.104 RESID 146 (S): N 117.703 117.703 116.200 1.503 RESID 146 (S): CA 55.843 55.843 55.926 -0.083 RESID 146 (S): CB 62.819 62.819 64.812 -1.993 RESID 146 (S): H 7.816 7.816 7.331 0.485 RESID 147 (P): C 177.307 177.307 176.236 1.071 RESID 147 (P): CA 62.982 62.982 62.864 0.118 RESID 147 (P): CB 31.105 31.105 32.066 -0.961 RESID 148 (T): N 114.189 114.189 113.509 0.680 RESID 148 (T): C 174.384 174.384 175.100 -0.716 RESID 148 (T): CA 61.754 61.754 61.877 -0.123 RESID 148 (T): CB 69.126 69.126 69.720 -0.594 RESID 148 (T): H 8.243 8.243 8.117 0.126 RESID 149 (S): N 118.039 118.039 115.311 2.728 RESID 149 (S): C 176.049 176.049 176.302 -0.253 RESID 149 (S): CA 57.084 57.084 58.657 -1.573 RESID 149 (S): CB 63.773 63.773 63.627 0.146 RESID 149 (S): H 8.209 8.209 8.788 -0.579 RESID 150 (I): N 123.218 123.218 124.157 -0.939 RESID 150 (I): C 175.838 175.838 177.817 -1.979 RESID 150 (I): CA 61.409 61.409 64.072 -2.663 RESID 150 (I): CB 37.304 37.304 37.691 -0.387 RESID 150 (I): H 8.462 8.462 7.963 0.499 RESID 151 (L): N 120.025 120.025 120.208 -0.183 RESID 151 (L): C 177.716 177.716 177.034 0.682 RESID 151 (L): CA 56.064 56.064 57.436 -1.372 RESID 151 (L): CB 40.557 40.557 42.122 -1.565 RESID 151 (L): H 7.571 7.571 8.341 -0.770 RESID 152 (D): N 116.908 116.908 114.657 2.251 RESID 152 (D): C 175.895 175.895 176.141 -0.246 RESID 152 (D): CA 53.746 53.746 53.129 0.617 RESID 152 (D): CB 41.286 41.286 40.946 0.340 RESID 152 (D): H 7.630 7.630 7.767 -0.137 RESID 153 (I): N 122.319 122.319 123.327 -1.008 RESID 153 (I): C 173.853 173.853 175.237 -1.384 RESID 153 (I): CA 59.638 59.638 60.827 -1.189 RESID 153 (I): CB 34.747 34.747 35.457 -0.710 RESID 153 (I): H 7.403 7.403 7.638 -0.235 RESID 154 (R): N 124.387 124.387 126.284 -1.897 RESID 154 (R): C 175.827 175.827 175.179 0.648 RESID 154 (R): CA 53.765 53.765 54.072 -0.307 RESID 154 (R): CB 31.680 31.680 32.592 -0.912 RESID 154 (R): H 8.139 8.139 7.899 0.240 RESID 155 (Q): N 127.249 127.249 125.525 1.724 RESID 155 (Q): C 177.138 177.138 176.441 0.697 RESID 155 (Q): CA 55.402 55.402 56.063 -0.661 RESID 155 (Q): CB 26.369 26.369 29.235 -2.866 RESID 155 (Q): H 7.672 7.672 7.618 0.054 RESID 156 (G): N 116.938 116.938 113.581 3.357 RESID 156 (G): C 173.487 173.487 174.865 -1.378 RESID 156 (G): CA 44.636 44.636 43.389 1.247 RESID 156 (G): H 9.758 9.758 9.006 0.752 RESID 157 (P): C 177.032 177.032 177.212 -0.180 RESID 157 (P): CA 65.230 65.230 64.674 0.556 RESID 157 (P): CB 29.734 29.734 32.025 -2.291 RESID 158 (K): N 115.461 115.461 115.962 -0.501 RESID 158 (K): C 175.647 175.647 175.715 -0.068 RESID 158 (K): CA 53.583 53.583 55.259 -1.676 RESID 158 (K): CB 31.253 31.253 32.767 -1.514 RESID 158 (K): H 8.450 8.450 8.061 0.389 RESID 159 (E): N 126.095 126.095 122.185 3.910 RESID 159 (E): C 174.613 174.613 174.856 -0.243 RESID 159 (E): CA 53.043 53.043 53.586 -0.543 RESID 159 (E): CB 30.960 30.960 30.317 0.643 RESID 159 (E): H 6.953 6.953 7.558 -0.605 RESID 160 (P): C 177.565 177.565 176.961 0.604 RESID 160 (P): CA 62.981 62.981 63.225 -0.244 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.236 3.051 RESID 161 (F): C 176.802 176.802 176.863 -0.061 RESID 161 (F): CA 62.535 62.535 62.265 0.270 RESID 161 (F): CB 38.448 38.448 39.726 -1.278 RESID 161 (F): H 9.394 9.394 9.178 0.216 RESID 162 (R): N 116.012 116.012 117.489 -1.477 RESID 162 (R): C 177.306 177.306 177.424 -0.118 RESID 162 (R): CA 59.309 59.309 58.648 0.661 RESID 162 (R): CB 28.973 28.973 28.745 0.228 RESID 162 (R): H 8.971 8.971 8.395 0.576 RESID 163 (D): N 119.311 119.311 120.800 -1.489 RESID 163 (D): C 178.200 178.200 177.590 0.610 RESID 163 (D): CA 56.674 56.674 56.798 -0.124 RESID 163 (D): CB 39.404 39.404 40.723 -1.319 RESID 163 (D): H 6.904 6.904 7.751 -0.847 RESID 164 (Y): N 124.751 124.751 121.817 2.934 RESID 164 (Y): C 175.827 175.827 177.631 -1.804 RESID 164 (Y): CA 59.022 59.022 60.916 -1.894 RESID 164 (Y): CB 37.334 37.334 38.230 -0.896 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.965 1.486 RESID 165 (V): C 177.809 177.809 177.876 -0.067 RESID 165 (V): CA 65.890 65.890 66.849 -0.959 RESID 165 (V): CB 30.516 30.516 31.072 -0.556 RESID 165 (V): H 8.199 8.199 8.023 0.176 RESID 166 (D): N 117.911 117.911 119.608 -1.697 RESID 166 (D): C 178.810 178.810 179.002 -0.192 RESID 166 (D): CA 57.211 57.211 57.488 -0.277 RESID 166 (D): CB 40.419 40.419 40.122 0.297 RESID 166 (D): H 7.436 7.436 7.806 -0.370 RESID 167 (R): N 119.417 119.417 119.703 -0.286 RESID 167 (R): C 178.956 178.956 178.680 0.276 RESID 167 (R): CA 59.500 59.500 59.579 -0.079 RESID 167 (R): CB 29.748 29.748 30.256 -0.508 RESID 167 (R): H 7.846 7.846 7.950 -0.104 RESID 168 (F): N 124.802 124.802 121.500 3.302 RESID 168 (F): C 177.173 177.173 177.118 0.055 RESID 168 (F): CA 61.738 61.738 61.834 -0.096 RESID 168 (F): CB 38.397 38.397 38.785 -0.388 RESID 168 (F): H 8.937 8.937 8.573 0.364 RESID 169 (Y): N 116.773 116.773 119.387 -2.614 RESID 169 (Y): C 178.933 178.933 177.444 1.489 RESID 169 (Y): CA 62.795 62.795 62.287 0.508 RESID 169 (Y): CB 36.463 36.463 38.478 -2.015 RESID 169 (Y): H 8.588 8.588 8.756 -0.168 RESID 170 (K): N 121.137 121.137 119.386 1.751 RESID 170 (K): C 179.460 179.460 179.242 0.218 RESID 170 (K): CA 59.469 59.469 59.300 0.170 RESID 170 (K): CB 31.416 31.416 31.947 -0.531 RESID 170 (K): H 8.188 8.188 8.372 -0.184 RESID 171 (T): N 117.164 117.164 116.707 0.457 RESID 171 (T): C 175.757 175.757 176.148 -0.391 RESID 171 (T): CA 65.985 65.985 66.153 -0.168 RESID 171 (T): CB 67.866 67.866 68.680 -0.814 RESID 171 (T): H 7.593 7.593 7.877 -0.284 RESID 172 (L): N 122.652 122.652 121.913 0.739 RESID 172 (L): C 178.272 178.272 178.995 -0.723 RESID 172 (L): CA 57.093 57.093 57.561 -0.468 RESID 172 (L): CB 41.061 41.061 41.490 -0.429 RESID 172 (L): H 7.822 7.822 8.055 -0.233 RESID 173 (R): N 116.836 116.836 118.716 -1.880 RESID 173 (R): C 177.861 177.861 178.074 -0.213 RESID 173 (R): CA 57.454 57.454 58.181 -0.727 RESID 173 (R): CB 28.836 28.836 29.511 -0.675 RESID 173 (R): H 7.868 7.868 7.999 -0.131 RESID 174 (A): N 122.072 122.072 119.552 2.520 RESID 174 (A): C 178.754 178.754 177.463 1.291 RESID 174 (A): CA 53.140 53.140 52.255 0.885 RESID 174 (A): CB 17.696 17.696 19.040 -1.344 RESID 174 (A): H 7.502 7.502 7.287 0.215 RESID 175 (E): N 118.608 118.608 119.129 -0.521 RESID 175 (E): CA 56.862 56.862 55.019 1.843 RESID 175 (E): CB 29.061 29.061 30.113 -1.052 RESID 175 (E): H 7.891 7.891 7.444 0.447 RESID 176 (Q): C 176.010 176.010 174.736 1.274 RESID 176 (Q): CA 55.871 55.871 55.478 0.393 RESID 176 (Q): CB 27.612 27.612 28.125 -0.513 RESID 177 (A): N 123.211 123.211 126.686 -3.475 RESID 177 (A): C 177.935 177.935 176.071 1.864 RESID 177 (A): CA 52.492 52.492 50.690 1.802 RESID 177 (A): CB 18.267 18.267 21.178 -2.911 RESID 177 (A): H 7.910 7.910 8.242 -0.332 RESID 178 (S): N 114.405 114.405 115.412 -1.007 RESID 178 (S): C 174.829 174.829 175.716 -0.887 RESID 178 (S): CA 57.818 57.818 58.622 -0.804 RESID 178 (S): CB 63.324 63.324 64.778 -1.454 RESID 178 (S): H 8.050 8.050 8.352 -0.302 RESID 179 (Q): N 121.601 121.601 121.526 0.075 RESID 179 (Q): CA 56.477 56.477 59.288 -2.811 RESID 179 (Q): CB 28.612 28.612 28.703 -0.091 RESID 179 (Q): H 8.387 8.387 9.083 -0.696 RESID 182 (K): C 177.038 177.038 178.853 -1.815 RESID 183 (N): N 119.440 119.440 119.047 0.393 RESID 183 (N): C 175.535 175.535 177.376 -1.841 RESID 183 (N): CA 53.510 53.510 56.696 -3.186 RESID 183 (N): CB 38.063 38.063 38.433 -0.370 RESID 183 (N): H 8.361 8.361 8.368 -0.007 RESID 184 (A): N 123.874 123.874 122.549 1.325 RESID 184 (A): C 178.395 178.395 179.101 -0.706 RESID 184 (A): CA 53.252 53.252 54.945 -1.693 RESID 184 (A): CB 18.013 18.013 18.302 -0.289 RESID 184 (A): H 8.113 8.113 7.652 0.461 RESID 185 (A): N 122.374 122.374 121.012 1.362 RESID 185 (A): C 179.011 179.011 179.594 -0.583 RESID 185 (A): CA 52.991 52.991 55.495 -2.504 RESID 185 (A): CB 17.509 17.509 18.422 -0.913 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 110.184 4.684 RESID 186 (T): C 175.524 175.524 176.894 -1.370 RESID 186 (T): CA 64.805 64.805 65.705 -0.900 RESID 186 (T): CB 68.599 68.599 69.177 -0.578 RESID 186 (T): H 8.065 8.065 8.003 0.062 RESID 187 (E): N 120.429 120.429 120.183 0.246 RESID 187 (E): C 177.966 177.966 177.585 0.381 RESID 187 (E): CA 59.121 59.121 58.479 0.642 RESID 187 (E): CB 28.388 28.388 30.311 -1.923 RESID 187 (E): H 8.501 8.501 8.139 0.362 RESID 188 (T): N 113.138 113.138 113.638 -0.500 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 64.530 -0.012 RESID 188 (T): CB 68.412 68.412 70.340 -1.928 RESID 188 (T): H 7.655 7.655 8.252 -0.597 RESID 189 (L): N 123.675 123.675 123.676 -0.001 RESID 189 (L): C 177.464 177.464 178.291 -0.827 RESID 189 (L): CA 57.020 57.020 58.127 -1.107 RESID 189 (L): CB 41.061 41.061 41.008 0.054 RESID 189 (L): H 7.774 7.774 7.926 -0.152 RESID 190 (L): N 119.986 119.986 120.515 -0.529 RESID 190 (L): C 180.380 180.380 177.887 2.493 RESID 190 (L): CA 57.020 57.020 57.816 -0.796 RESID 190 (L): CB 40.622 40.622 41.195 -0.573 RESID 190 (L): H 7.555 7.555 7.746 -0.191 RESID 191 (V): N 117.204 117.204 112.353 4.851 RESID 191 (V): C 177.419 177.419 178.599 -1.180 RESID 191 (V): CA 65.633 65.633 64.174 1.459 RESID 191 (V): CB 30.956 30.956 31.202 -0.246 RESID 191 (V): H 7.362 7.362 7.304 0.058 RESID 192 (Q): N 117.410 117.410 121.180 -3.770 RESID 192 (Q): C 177.688 177.688 177.756 -0.068 RESID 192 (Q): CA 58.390 58.390 58.562 -0.173 RESID 192 (Q): CB 27.993 27.993 28.617 -0.624 RESID 192 (Q): H 7.833 7.833 8.617 -0.784 RESID 193 (N): N 115.828 115.828 115.055 0.773 RESID 193 (N): C 174.885 174.885 173.967 0.918 RESID 193 (N): CA 52.412 52.412 52.928 -0.516 RESID 193 (N): CB 37.762 37.762 39.386 -1.624 RESID 193 (N): H 7.754 7.754 8.373 -0.619 RESID 194 (A): N 124.973 124.973 122.720 2.253 RESID 194 (A): C 175.707 175.707 176.775 -1.068 RESID 194 (A): CA 51.299 51.299 51.926 -0.627 RESID 194 (A): CB 17.899 17.899 19.595 -1.696 RESID 194 (A): H 7.223 7.223 7.481 -0.258 RESID 195 (N): N 119.681 119.681 119.707 -0.026 RESID 195 (N): C 172.979 172.979 175.346 -2.367 RESID 195 (N): CA 50.977 50.977 52.197 -1.220 RESID 195 (N): CB 34.826 34.826 37.594 -2.768 RESID 195 (N): H 8.998 8.998 8.358 0.640 RESID 196 (P): C 178.957 178.957 178.208 0.749 RESID 196 (P): CA 66.313 66.313 66.043 0.270 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.972 115.972 117.489 -1.517 RESID 197 (D): C 179.114 179.114 178.127 0.987 RESID 197 (D): CA 56.882 56.882 56.355 0.527 RESID 197 (D): CB 40.323 40.323 40.595 -0.272 RESID 197 (D): H 7.626 7.626 9.038 -1.412 RESID 198 (C): N 116.920 116.920 119.362 -2.442 RESID 198 (C): C 176.548 176.548 176.145 0.403 RESID 198 (C): CA 63.112 63.112 61.800 1.312 RESID 198 (C): CB 27.065 27.065 28.277 -1.212 RESID 198 (C): H 8.484 8.484 8.069 0.415 RESID 199 (K): N 122.047 122.047 121.037 1.010 RESID 199 (K): C 178.115 178.115 178.466 -0.351 RESID 199 (K): CA 60.964 60.964 60.010 0.954 RESID 199 (K): CB 31.374 31.374 32.353 -0.979 RESID 199 (K): H 9.403 9.403 8.555 0.848 RESID 200 (T): N 113.368 113.368 112.655 0.713 RESID 200 (T): C 176.421 176.421 176.563 -0.142 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.763 0.991 RESID 201 (I): C 178.422 178.422 178.309 0.113 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.385 -1.213 RESID 202 (L): C 180.658 180.658 178.941 1.717 RESID 202 (L): CA 57.088 57.088 57.711 -0.623 RESID 202 (L): CB 40.987 40.987 41.428 -0.441 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.540 0.824 RESID 203 (K): C 178.347 178.347 177.106 1.241 RESID 203 (K): CA 58.297 58.297 57.943 0.354 RESID 203 (K): CB 30.704 30.704 32.551 -1.847 RESID 203 (K): H 8.407 8.407 8.466 -0.059 RESID 204 (A): N 120.509 120.509 121.067 -0.558 RESID 204 (A): C 178.811 178.811 177.595 1.216 RESID 204 (A): CA 52.929 52.929 51.774 1.155 RESID 204 (A): CB 17.493 17.493 19.318 -1.825 RESID 204 (A): H 7.076 7.076 7.425 -0.349 RESID 205 (L): N 118.566 118.566 120.206 -1.640 RESID 205 (L): C 178.468 178.468 177.620 0.848 RESID 205 (L): CA 55.890 55.890 54.221 1.669 RESID 205 (L): CB 41.396 41.396 42.623 -1.227 RESID 205 (L): H 7.325 7.325 7.253 0.072 RESID 206 (G): N 104.977 104.977 107.439 -2.462 RESID 206 (G): C 171.732 171.732 174.930 -3.198 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.392 7.392 8.433 -1.041 RESID 207 (P): C 178.103 178.103 177.614 0.489 RESID 207 (P): CA 63.017 63.017 63.916 -0.899 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.874 3.116 RESID 208 (G): C 174.548 174.548 173.995 0.553 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.860 -0.189 RESID 209 (A): C 177.737 177.737 177.400 0.337 RESID 209 (A): CA 52.003 52.003 52.515 -0.512 RESID 209 (A): CB 18.649 18.649 19.211 -0.562 RESID 209 (A): H 7.060 7.060 7.725 -0.665 RESID 210 (T): N 113.573 113.573 114.778 -1.205 RESID 210 (T): C 175.876 175.876 176.054 -0.178 RESID 210 (T): CA 59.969 59.969 61.595 -1.626 RESID 210 (T): CB 70.921 70.921 70.153 0.768 RESID 210 (T): H 8.509 8.509 8.011 0.498 RESID 211 (L): N 122.818 122.818 123.697 -0.879 RESID 211 (L): C 179.156 179.156 179.041 0.115 RESID 211 (L): CA 57.717 57.717 58.550 -0.833 RESID 211 (L): CB 40.094 40.094 41.342 -1.248 RESID 211 (L): H 8.808 8.808 8.739 0.069 RESID 212 (E): N 117.954 117.954 119.393 -1.439 RESID 212 (E): C 179.562 179.562 178.803 0.759 RESID 212 (E): CA 59.912 59.912 59.997 -0.085 RESID 212 (E): CB 28.175 28.175 29.288 -1.113 RESID 212 (E): H 8.486 8.486 8.668 -0.182 RESID 213 (E): N 120.923 120.923 120.171 0.752 RESID 213 (E): C 180.145 180.145 178.794 1.351 RESID 213 (E): CA 59.008 59.008 58.891 0.117 RESID 213 (E): CB 28.702 28.702 29.110 -0.408 RESID 213 (E): H 7.686 7.686 7.563 0.123 RESID 214 (M): N 120.367 120.367 119.236 1.131 RESID 214 (M): C 177.479 177.479 178.475 -0.996 RESID 214 (M): CA 59.799 59.799 59.863 -0.064 RESID 214 (M): CB 32.189 32.189 32.547 -0.358 RESID 214 (M): H 8.438 8.438 8.404 0.034 RESID 215 (M): N 117.265 117.265 119.535 -2.270 RESID 215 (M): C 179.727 179.727 178.241 1.486 RESID 215 (M): CA 58.940 58.940 58.241 0.699 RESID 215 (M): CB 31.807 31.807 32.005 -0.198 RESID 215 (M): H 8.680 8.680 8.407 0.273 RESID 216 (T): N 117.065 117.065 115.050 2.015 RESID 216 (T): C 176.723 176.723 176.924 -0.201 RESID 216 (T): CA 66.075 66.075 66.345 -0.270 RESID 216 (T): CB 68.120 68.120 68.749 -0.629 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.331 -1.047 RESID 217 (A): C 179.598 179.598 178.301 1.297 RESID 217 (A): CA 54.428 54.428 54.405 0.023 RESID 217 (A): CB 18.026 18.026 18.597 -0.571 RESID 217 (A): H 7.900 7.900 8.074 -0.174 RESID 218 (C): N 111.318 111.318 116.212 -4.894 RESID 218 (C): C 175.569 175.569 174.063 1.506 RESID 218 (C): CA 59.945 59.945 58.130 1.815 RESID 218 (C): CB 27.627 27.627 28.486 -0.859 RESID 218 (C): H 7.318 7.318 7.635 -0.317 RESID 219 (Q): N 122.549 122.549 121.446 1.103 RESID 219 (Q): C 176.515 176.515 176.262 0.253 RESID 219 (Q): CA 57.863 57.863 56.938 0.924 RESID 219 (Q): CB 27.685 27.685 28.180 -0.495 RESID 219 (Q): H 7.437 7.437 7.360 0.077 RESID 220 (G): N 110.115 110.115 113.099 -2.984 RESID 220 (G): C 174.546 174.546 173.906 0.640 RESID 220 (G): CA 44.931 44.931 45.485 -0.554 RESID 220 (G): H 8.555 8.555 8.724 -0.169 N HA C CA CB H RESID 3 (V): -0.225 ----- -0.291 -1.842 -2.102 -0.165 RESID 4 (Q): 0.395 ----- 1.244 -0.062 -0.919 -0.221 RESID 5 (N): 1.930 ----- -0.263 -2.944 -1.508 0.035 RESID 6 (L): -4.897 ----- 1.451 -0.129 -1.609 -0.582 RESID 7 (Q): -1.315 ----- -0.050 0.290 -0.315 -0.661 RESID 8 (G): 1.196 ----- 0.301 -0.175 ----- 0.387 RESID 9 (Q): 1.460 ----- -0.429 -1.120 -0.444 -0.165 RESID 10 (M): -1.894 ----- -0.426 -0.412 -0.636 -0.220 RESID 11 (V): 4.258 ----- 0.300 0.797 -0.586 0.111 RESID 12 (H): 0.182 ----- ----- 1.060 0.613 -0.108 RESID 13 (Q): -0.852 ----- -0.342 -0.486 0.767 0.141 RESID 14 (A): -1.032 ----- 0.296 -0.456 -1.651 -0.040 RESID 15 (I): -1.101 ----- -1.798 -0.180 -0.560 -0.316 RESID 16 (S): 0.697 ----- 0.012 -1.810 -0.334 -0.077 RESID 17 (P): ----- ----- 0.389 -0.691 -0.864 ----- RESID 18 (R): -0.688 ----- 1.165 -0.613 -1.060 -0.670 RESID 19 (T): 2.156 ----- -0.907 -0.917 -0.656 0.280 RESID 20 (L): -1.026 ----- -0.670 -0.575 -1.225 -0.637 RESID 21 (N): -1.153 ----- 0.078 -0.797 -1.157 0.219 RESID 22 (A): -0.982 ----- ----- -0.753 -0.616 -0.276 RESID 23 (W): ----- ----- -2.185 -2.004 -0.549 ----- RESID 24 (V): 0.152 ----- 0.465 0.033 -0.517 0.115 RESID 25 (K): -3.472 ----- 0.080 -1.049 -1.544 0.191 RESID 26 (V): ----- ----- -0.539 -1.010 ----- ----- RESID 27 (V): 1.696 ----- 1.337 -0.768 -0.829 -0.109 RESID 28 (E): 0.724 ----- -0.761 -0.509 -0.544 0.587 RESID 29 (E): -1.914 ----- -0.211 -0.068 -0.484 -0.022 RESID 30 (K): -3.612 ----- 0.876 1.028 1.279 0.064 RESID 31 (A): 0.268 ----- -2.703 -1.809 -1.939 0.486 RESID 32 (F): -3.354 ----- 0.116 1.608 -1.360 -0.930 RESID 33 (S): -3.008 ----- -1.329 0.530 -1.422 -0.478 RESID 34 (P): ----- ----- 0.503 0.524 -0.906 ----- RESID 35 (E): -1.847 ----- -1.030 -0.353 -0.149 0.781 RESID 36 (V): -2.484 ----- -0.340 -1.388 -1.352 0.396 RESID 37 (I): -0.840 ----- 0.517 0.019 -1.506 -0.126 RESID 38 (P): ----- ----- 1.162 -0.958 -1.940 ----- RESID 39 (M): -0.177 ----- -0.982 0.365 -0.506 -0.498 RESID 40 (F): -0.018 ----- 1.450 -0.194 -1.354 -0.237 RESID 41 (S): -0.809 ----- 0.013 0.527 ----- 0.147 RESID 42 (A): -1.254 ----- -0.073 -0.109 -1.510 0.255 RESID 44 (S): -2.919 ----- 0.976 -1.062 0.131 -0.459 RESID 45 (E): 4.173 ----- 1.218 0.152 -1.278 -0.029 RESID 46 (G): 4.539 ----- 0.049 0.516 ----- 0.764 RESID 47 (A): -4.372 ----- 1.383 0.610 -0.236 -0.039 RESID 48 (T): -6.758 ----- 0.071 -0.941 0.312 0.533 RESID 49 (P): ----- ----- -1.504 0.490 -1.903 ----- RESID 50 (Q): -0.843 ----- 1.105 0.553 -0.183 0.386 RESID 51 (D): 0.418 ----- -0.816 -0.052 0.047 0.248 RESID 52 (L): 0.655 ----- -0.127 -0.491 -2.335 -0.295 RESID 53 (N): 0.934 ----- 0.595 -0.017 -1.837 0.199 RESID 54 (T): 2.133 ----- 0.747 -0.305 -1.317 0.331 RESID 55 (M): 0.985 ----- 0.187 1.979 0.532 -0.074 RESID 56 (L): 0.910 ----- -0.421 0.133 -1.105 0.479 RESID 57 (N): -2.141 ----- -0.640 -1.250 -1.201 -0.271 RESID 58 (T): -3.053 ----- -0.703 -1.603 -0.144 -0.381 RESID 59 (V): 4.406 ----- -0.640 2.046 -0.711 -0.234 RESID 60 (G): 2.258 ----- -0.785 -2.410 ----- 0.697 RESID 61 (G): 0.418 ----- -1.491 -1.053 ----- -0.188 RESID 62 (H): -3.465 ----- ----- -0.357 0.406 0.456 RESID 63 (Q): -5.310 ----- 1.573 0.847 -0.882 0.295 RESID 64 (A): 0.087 ----- 1.421 -0.150 -0.865 0.165 RESID 65 (A): 0.345 ----- -0.046 -0.678 -1.135 -0.325 RESID 66 (M): -2.552 ----- 1.106 -2.064 -2.325 -0.144 RESID 67 (Q): 2.169 ----- -0.081 -0.389 -1.301 -0.019 RESID 68 (M): -0.802 ----- 1.257 0.662 -0.466 -0.131 RESID 69 (L): 3.353 ----- -0.394 0.522 -0.524 -0.100 RESID 70 (K): -0.596 ----- 0.262 -1.022 -1.473 -0.047 RESID 71 (E): 0.903 ----- 0.246 0.047 -0.748 0.233 RESID 72 (T): 1.043 ----- -0.569 -0.439 -0.505 0.120 RESID 73 (I): 0.265 ----- -0.739 -0.422 -0.819 -0.321 RESID 74 (N): -1.182 ----- 1.034 -1.173 -1.163 -0.410 RESID 75 (E): 1.452 ----- 0.945 -0.172 -0.794 0.056 RESID 76 (E): 1.728 ----- 0.894 -0.649 -2.315 -0.014 RESID 77 (A): 3.023 ----- -0.693 -0.425 -1.331 0.313 RESID 78 (A): -0.899 ----- 1.403 -0.712 -1.462 -0.286 RESID 79 (E): 2.493 ----- -0.068 -0.852 -1.531 0.075 RESID 80 (W): -0.771 ----- 1.668 0.853 -0.906 -0.295 RESID 81 (D): 1.514 ----- 0.276 0.063 -1.948 -0.012 RESID 82 (R): 2.747 ----- -0.251 0.619 -0.348 0.307 RESID 83 (L): -1.359 ----- -0.860 -1.880 -0.732 -0.423 RESID 84 (H): 3.085 ----- ----- 0.106 -2.002 -0.311 RESID 85 (P): ----- ----- 0.239 0.109 -1.477 ----- RESID 86 (V): 1.843 ----- 0.379 -1.006 -0.528 0.082 RESID 87 (H): 4.151 ----- ----- 0.875 -0.873 1.049 RESID 88 (A): -0.572 ----- -0.796 -0.876 -0.351 -0.373 RESID 89 (G): -0.156 ----- -1.733 -0.011 ----- -0.358 RESID 90 (P): ----- ----- 0.514 -0.398 -1.545 ----- RESID 91 (I): 5.119 ----- 0.329 -0.633 -0.832 0.173 RESID 92 (A): 0.889 ----- -2.269 -0.563 -1.197 -0.198 RESID 93 (P): ----- ----- 0.999 -0.894 -1.249 ----- RESID 94 (G): 8.539 ----- 0.413 -0.044 ----- 0.460 RESID 95 (Q): 1.220 ----- -0.133 0.071 -2.085 -0.130 RESID 96 (M): 1.785 ----- 0.162 0.870 -0.909 0.126 RESID 97 (R): -1.062 ----- -1.197 -1.603 -2.030 0.082 RESID 98 (E): -2.677 ----- -0.296 -0.953 -0.781 -0.192 RESID 99 (P): ----- ----- 0.667 0.207 ----- ----- RESID 100 (R): 1.334 ----- 0.016 -1.358 -1.803 1.204 RESID 101 (G): 8.473 ----- 0.072 0.618 ----- 2.377 RESID 102 (S): -0.229 ----- 1.091 -0.145 -1.043 0.825 RESID 103 (D): -0.409 ----- 1.900 -0.480 0.253 -0.045 RESID 104 (I): 7.111 ----- -3.785 1.313 -1.684 -0.048 RESID 105 (A): -5.688 ----- -0.319 -1.532 -1.540 -0.631 RESID 106 (G): -4.320 ----- -1.759 -0.808 ----- -0.358 RESID 107 (T): -1.502 ----- 1.361 -1.492 -0.796 0.209 RESID 108 (T): -6.443 ----- -0.884 -0.969 -0.797 -0.512 RESID 109 (S): -4.568 ----- 0.412 -3.238 -0.861 -0.698 RESID 110 (T): -1.021 ----- 0.180 -0.949 0.394 0.409 RESID 111 (L): -0.692 ----- -0.090 -1.115 -1.144 0.030 RESID 112 (Q): -0.961 ----- 1.080 0.049 -0.769 -0.732 RESID 113 (E): 1.073 ----- -1.287 -0.725 -0.863 -0.051 RESID 114 (Q): -1.194 ----- -0.408 0.119 -1.987 -0.229 RESID 115 (I): -1.664 ----- 1.189 0.377 -0.492 -0.046 RESID 116 (G): 3.222 ----- 0.437 -0.064 ----- -0.012 RESID 117 (W): 0.765 ----- 0.746 2.815 -2.640 0.374 RESID 118 (M): -1.433 ----- 0.074 1.376 1.387 0.087 RESID 119 (T): -3.500 ----- -0.870 -0.903 0.371 0.022 RESID 120 (H): 0.390 ----- ----- 0.377 -3.227 -0.710 RESID 121 (N): -0.446 ----- -0.809 -1.853 0.979 -0.114 RESID 123 (P): ----- ----- 1.446 0.506 -0.485 ----- RESID 124 (I): 0.947 ----- 1.475 1.544 -0.671 -0.462 RESID 125 (P): ----- ----- -0.880 0.360 -1.998 ----- RESID 126 (V): -2.407 ----- -0.500 -0.405 -0.647 0.777 RESID 127 (G): -2.183 ----- -0.702 -0.511 ----- -0.792 RESID 128 (E): -0.187 ----- 0.933 -1.302 -1.085 -0.037 RESID 129 (I): 1.830 ----- -1.422 1.180 0.638 0.005 RESID 130 (Y): -3.025 ----- 0.923 -5.147 -1.930 -0.555 RESID 131 (K): -2.584 ----- -1.190 0.165 -1.073 0.101 RESID 132 (R): -1.038 ----- 0.196 0.090 -1.354 -0.363 RESID 133 (W): 2.688 ----- -0.539 -1.032 0.177 0.248 RESID 134 (I): -0.341 ----- -0.049 -0.806 -0.551 0.452 RESID 135 (I): 1.555 ----- 0.384 0.389 -1.088 0.611 RESID 136 (L): 1.999 ----- 1.829 0.323 -1.094 -0.018 RESID 137 (G): 1.340 ----- -0.516 -0.135 ----- 0.054 RESID 138 (L): 0.361 ----- 0.096 -0.030 -0.421 1.080 RESID 139 (N): 0.330 ----- 0.301 -0.016 0.088 0.263 RESID 140 (K): -0.695 ----- -0.115 0.139 -0.784 -0.048 RESID 141 (I): 0.367 ----- 0.379 -0.632 -0.657 -0.122 RESID 142 (V): 0.685 ----- 1.935 -0.677 -0.489 0.208 RESID 143 (R): -1.082 ----- -0.315 -0.691 -1.335 -0.586 RESID 144 (M): 0.784 ----- 0.487 0.497 -1.061 0.164 RESID 145 (Y): -1.504 ----- 1.117 -1.281 -1.068 0.104 RESID 146 (S): 1.503 ----- ----- -0.083 -1.993 0.485 RESID 147 (P): ----- ----- 1.071 0.118 -0.961 ----- RESID 148 (T): 0.680 ----- -0.716 -0.123 -0.594 0.126 RESID 149 (S): 2.728 ----- -0.253 -1.573 0.146 -0.579 RESID 150 (I): -0.939 ----- -1.979 -2.663 -0.387 0.499 RESID 151 (L): -0.183 ----- 0.682 -1.372 -1.565 -0.770 RESID 152 (D): 2.251 ----- -0.246 0.617 0.340 -0.137 RESID 153 (I): -1.008 ----- -1.384 -1.189 -0.710 -0.235 RESID 154 (R): -1.897 ----- 0.648 -0.307 -0.912 0.240 RESID 155 (Q): 1.724 ----- 0.697 -0.661 -2.866 0.054 RESID 156 (G): 3.357 ----- -1.378 1.247 ----- 0.752 RESID 157 (P): ----- ----- -0.180 0.556 -2.291 ----- RESID 158 (K): -0.501 ----- -0.068 -1.676 -1.514 0.389 RESID 159 (E): 3.910 ----- -0.243 -0.543 0.643 -0.605 RESID 160 (P): ----- ----- 0.604 -0.244 -0.572 ----- RESID 161 (F): 3.051 ----- -0.061 0.270 -1.278 0.216 RESID 162 (R): -1.477 ----- -0.118 0.661 0.228 0.576 RESID 163 (D): -1.489 ----- 0.610 -0.124 -1.319 -0.847 RESID 164 (Y): 2.934 ----- -1.804 -1.894 -0.896 -0.078 RESID 165 (V): 1.486 ----- -0.067 -0.959 -0.556 0.176 RESID 166 (D): -1.697 ----- -0.192 -0.277 0.297 -0.370 RESID 167 (R): -0.286 ----- 0.276 -0.079 -0.508 -0.104 RESID 168 (F): 3.302 ----- 0.055 -0.096 -0.388 0.364 RESID 169 (Y): -2.614 ----- 1.489 0.508 -2.015 -0.168 RESID 170 (K): 1.751 ----- 0.218 0.170 -0.531 -0.184 RESID 171 (T): 0.457 ----- -0.391 -0.168 -0.814 -0.284 RESID 172 (L): 0.739 ----- -0.723 -0.468 -0.429 -0.233 RESID 173 (R): -1.880 ----- -0.213 -0.727 -0.675 -0.131 RESID 174 (A): 2.520 ----- 1.291 0.885 -1.344 0.215 RESID 175 (E): -0.521 ----- ----- 1.843 -1.052 0.447 RESID 176 (Q): ----- ----- 1.274 0.393 -0.513 ----- RESID 177 (A): -3.475 ----- 1.864 1.802 -2.911 -0.332 RESID 178 (S): -1.007 ----- -0.887 -0.804 -1.454 -0.302 RESID 179 (Q): 0.075 ----- ----- -2.811 -0.091 -0.696 RESID 182 (K): ----- ----- -1.815 ----- ----- ----- RESID 183 (N): 0.393 ----- -1.841 -3.186 -0.370 -0.007 RESID 184 (A): 1.325 ----- -0.706 -1.693 -0.289 0.461 RESID 185 (A): 1.362 ----- -0.583 -2.504 -0.913 0.311 RESID 186 (T): 4.684 ----- -1.370 -0.900 -0.578 0.062 RESID 187 (E): 0.246 ----- 0.381 0.642 -1.923 0.362 RESID 188 (T): -0.500 ----- 0.552 -0.012 -1.928 -0.597 RESID 189 (L): -0.001 ----- -0.827 -1.107 0.054 -0.152 RESID 190 (L): -0.529 ----- 2.493 -0.796 -0.573 -0.191 RESID 191 (V): 4.851 ----- -1.180 1.459 -0.246 0.058 RESID 192 (Q): -3.770 ----- -0.068 -0.173 -0.624 -0.784 RESID 193 (N): 0.773 ----- 0.918 -0.516 -1.624 -0.619 RESID 194 (A): 2.253 ----- -1.068 -0.627 -1.696 -0.258 RESID 195 (N): -0.026 ----- -2.367 -1.220 -2.768 0.640 RESID 196 (P): ----- ----- 0.749 0.270 -0.605 ----- RESID 197 (D): -1.517 ----- 0.987 0.527 -0.272 -1.412 RESID 198 (C): -2.442 ----- 0.403 1.312 -1.212 0.415 RESID 199 (K): 1.010 ----- -0.351 0.954 -0.979 0.848 RESID 200 (T): 0.713 ----- -0.142 0.457 -0.105 -0.188 RESID 201 (I): 0.991 ----- 0.113 -0.004 -0.588 -0.343 RESID 202 (L): -1.213 ----- 1.717 -0.623 -0.441 -0.082 RESID 203 (K): 0.824 ----- 1.241 0.354 -1.847 -0.059 RESID 204 (A): -0.558 ----- 1.216 1.155 -1.825 -0.349 RESID 205 (L): -1.640 ----- 0.848 1.669 -1.227 0.072 RESID 206 (G): -2.462 ----- -3.198 -0.418 ----- -1.041 RESID 207 (P): ----- ----- 0.489 -0.899 -1.157 ----- RESID 208 (G): 3.116 ----- 0.553 0.712 ----- 0.570 RESID 209 (A): -0.189 ----- 0.337 -0.512 -0.562 -0.665 RESID 210 (T): -1.205 ----- -0.178 -1.626 0.768 0.498 RESID 211 (L): -0.879 ----- 0.115 -0.833 -1.248 0.069 RESID 212 (E): -1.439 ----- 0.759 -0.085 -1.113 -0.182 RESID 213 (E): 0.752 ----- 1.351 0.117 -0.408 0.123 RESID 214 (M): 1.131 ----- -0.996 -0.064 -0.358 0.034 RESID 215 (M): -2.270 ----- 1.486 0.699 -0.198 0.273 RESID 216 (T): 2.015 ----- -0.201 -0.270 -0.629 0.255 RESID 217 (A): -1.047 ----- 1.297 0.023 -0.571 -0.174 RESID 218 (C): -4.894 ----- 1.506 1.815 -0.859 -0.317 RESID 219 (Q): 1.103 ----- 0.253 0.924 -0.495 0.077 RESID 220 (G): -2.984 ----- 0.640 -0.554 ----- -0.169 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 196 Average Difference: -0.039 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.013 ppm Count: 206 Average Difference: -0.043 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 214 Average Difference: 0.297 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 196 Average Difference: 0.912 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 196 Average Difference: 0.007 +/- 0.451 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.804 4.987 RESID 2 (I): C 175.063 175.063 174.507 0.556 RESID 2 (I): CA 60.065 60.065 59.879 0.186 RESID 2 (I): CB 36.867 36.867 41.153 -4.286 RESID 2 (I): H 8.831 8.831 8.074 0.757 RESID 3 (V): N 123.354 123.354 124.408 -1.054 RESID 3 (V): C 173.617 173.617 173.521 0.096 RESID 3 (V): CA 58.823 58.823 60.099 -1.276 RESID 3 (V): CB 34.329 34.329 37.010 -2.681 RESID 3 (V): H 8.860 8.860 9.012 -0.152 RESID 4 (Q): N 122.481 122.481 123.769 -1.288 RESID 4 (Q): C 176.888 176.888 175.623 1.265 RESID 4 (Q): CA 54.550 54.550 54.668 -0.118 RESID 4 (Q): CB 29.830 29.830 30.557 -0.727 RESID 4 (Q): H 8.296 8.296 8.540 -0.244 RESID 5 (N): N 124.947 124.947 123.166 1.781 RESID 5 (N): C 177.119 177.119 177.416 -0.297 RESID 5 (N): CA 50.735 50.735 53.609 -2.874 RESID 5 (N): CB 38.044 38.044 39.474 -1.430 RESID 5 (N): H 8.826 8.826 8.764 0.062 RESID 6 (L): N 119.183 119.183 123.752 -4.569 RESID 6 (L): C 178.117 178.117 177.397 0.720 RESID 6 (L): CA 56.988 56.988 57.218 -0.230 RESID 6 (L): CB 40.486 40.486 42.157 -1.671 RESID 6 (L): H 8.105 8.105 8.661 -0.556 RESID 7 (Q): N 116.388 116.388 117.879 -1.491 RESID 7 (Q): C 176.227 176.227 176.036 0.191 RESID 7 (Q): CA 55.791 55.791 55.425 0.366 RESID 7 (Q): CB 27.704 27.704 28.920 -1.216 RESID 7 (Q): H 7.501 7.501 8.366 -0.865 RESID 8 (G): N 108.183 108.183 106.107 2.076 RESID 8 (G): C 174.173 174.173 173.872 0.301 RESID 8 (G): CA 45.064 45.064 45.134 -0.070 RESID 8 (G): H 8.026 8.026 7.554 0.472 RESID 9 (Q): N 120.487 120.487 119.141 1.346 RESID 9 (Q): C 175.131 175.131 175.523 -0.392 RESID 9 (Q): CA 53.886 53.886 55.114 -1.228 RESID 9 (Q): CB 28.735 28.735 29.220 -0.485 RESID 9 (Q): H 7.851 7.851 8.001 -0.150 RESID 10 (M): N 121.210 121.210 122.570 -1.360 RESID 10 (M): C 175.932 175.932 176.676 -0.744 RESID 10 (M): CA 53.785 53.785 53.882 -0.097 RESID 10 (M): CB 30.347 30.347 30.946 -0.599 RESID 10 (M): H 8.400 8.400 8.603 -0.203 RESID 11 (V): N 120.416 120.416 120.354 0.062 RESID 11 (V): C 174.205 174.205 174.264 -0.059 RESID 11 (V): CA 59.235 59.235 59.109 0.126 RESID 11 (V): CB 34.596 34.596 35.096 -0.499 RESID 11 (V): H 9.040 9.040 8.922 0.118 RESID 12 (H): N 121.909 121.909 119.504 2.405 RESID 12 (H): CA 56.870 56.870 54.084 2.786 RESID 12 (H): CB 31.668 31.668 30.407 1.262 RESID 12 (H): H 8.642 8.642 7.795 0.847 RESID 13 (Q): N 126.082 126.082 124.050 2.032 RESID 13 (Q): C 173.720 173.720 174.649 -0.929 RESID 13 (Q): CA 53.626 53.626 54.309 -0.683 RESID 13 (Q): CB 31.475 31.475 30.506 0.969 RESID 13 (Q): H 7.896 7.896 8.194 -0.297 RESID 14 (A): N 125.781 125.781 127.538 -1.757 RESID 14 (A): C 178.131 178.131 177.967 0.164 RESID 14 (A): CA 51.739 51.739 52.309 -0.571 RESID 14 (A): CB 18.009 18.009 19.558 -1.549 RESID 14 (A): H 8.247 8.247 8.354 -0.107 RESID 15 (I): N 121.877 121.877 121.541 0.336 RESID 15 (I): C 174.650 174.650 176.742 -2.092 RESID 15 (I): CA 61.603 61.603 61.598 0.005 RESID 15 (I): CB 37.613 37.613 37.954 -0.341 RESID 15 (I): H 8.202 8.202 8.414 -0.212 RESID 16 (S): N 123.697 123.697 121.812 1.885 RESID 16 (S): C 174.298 174.298 174.533 -0.235 RESID 16 (S): CA 55.836 55.836 56.648 -0.812 RESID 16 (S): CB 63.057 63.057 64.246 -1.189 RESID 16 (S): H 8.384 8.384 8.427 -0.043 RESID 17 (P): C 178.827 178.827 178.088 0.739 RESID 17 (P): CA 64.869 64.869 65.197 -0.328 RESID 17 (P): CB 31.142 31.142 31.769 -0.627 RESID 18 (R): N 116.504 116.504 117.312 -0.808 RESID 18 (R): C 179.351 179.351 177.947 1.404 RESID 18 (R): CA 58.833 58.833 59.843 -1.010 RESID 18 (R): CB 28.926 28.926 30.098 -1.172 RESID 18 (R): H 7.897 7.897 7.684 0.213 RESID 19 (T): N 119.908 119.908 117.788 2.120 RESID 19 (T): C 175.817 175.817 176.750 -0.933 RESID 19 (T): CA 65.762 65.762 66.702 -0.940 RESID 19 (T): CB 67.762 67.762 68.410 -0.648 RESID 19 (T): H 7.618 7.618 7.349 0.269 RESID 20 (L): N 121.346 121.346 121.639 -0.293 RESID 20 (L): C 178.591 178.591 178.825 -0.234 RESID 20 (L): CA 57.830 57.830 58.237 -0.407 RESID 20 (L): CB 40.426 40.426 41.491 -1.065 RESID 20 (L): H 7.956 7.956 8.559 -0.603 RESID 21 (N): N 116.331 116.331 117.346 -1.015 RESID 21 (N): C 177.526 177.526 177.374 0.152 RESID 21 (N): CA 55.679 55.679 56.172 -0.493 RESID 21 (N): CB 37.657 37.657 38.357 -0.700 RESID 21 (N): H 8.517 8.517 8.307 0.210 RESID 22 (A): N 122.526 122.526 123.340 -0.814 RESID 22 (A): CA 54.428 54.428 55.157 -0.729 RESID 22 (A): CB 17.409 17.409 18.119 -0.710 RESID 22 (A): H 7.702 7.702 7.965 -0.263 RESID 23 (W): C 175.906 175.906 178.115 -2.209 RESID 23 (W): CA 58.122 58.122 60.169 -2.047 RESID 23 (W): CB 29.341 29.341 29.872 -0.531 RESID 24 (V): N 118.480 118.480 119.552 -1.072 RESID 24 (V): C 178.306 178.306 177.519 0.787 RESID 24 (V): CA 66.097 66.097 65.729 0.368 RESID 24 (V): CB 30.675 30.675 31.515 -0.840 RESID 24 (V): H 8.221 8.221 8.191 0.030 RESID 25 (K): N 118.035 118.035 120.961 -2.926 RESID 25 (K): C 178.704 178.704 178.581 0.123 RESID 25 (K): CA 58.386 58.386 59.752 -1.366 RESID 25 (K): CB 30.792 30.792 32.318 -1.526 RESID 25 (K): H 7.698 7.698 7.516 0.182 RESID 26 (V): C 177.469 177.469 178.009 -0.540 RESID 26 (V): CA 65.601 65.601 66.669 -1.068 RESID 27 (V): N 120.533 120.533 118.751 1.782 RESID 27 (V): C 179.017 179.017 177.782 1.235 RESID 27 (V): CA 65.302 65.302 66.016 -0.714 RESID 27 (V): CB 29.846 29.846 30.653 -0.807 RESID 27 (V): H 7.246 7.246 7.379 -0.133 RESID 28 (E): N 119.999 119.999 119.020 0.979 RESID 28 (E): C 178.548 178.548 179.300 -0.752 RESID 28 (E): CA 58.829 58.829 59.508 -0.679 RESID 28 (E): CB 28.996 28.996 29.471 -0.475 RESID 28 (E): H 8.163 8.163 7.523 0.640 RESID 29 (E): N 116.358 116.358 118.823 -2.465 RESID 29 (E): C 178.425 178.425 178.897 -0.472 RESID 29 (E): CA 58.042 58.042 57.975 0.067 RESID 29 (E): CB 29.953 29.953 30.335 -0.382 RESID 29 (E): H 8.002 8.002 8.036 -0.034 RESID 30 (K): N 115.943 115.943 120.064 -4.121 RESID 30 (K): C 176.723 176.723 175.718 1.005 RESID 30 (K): CA 54.979 54.979 53.927 1.052 RESID 30 (K): CB 31.428 31.428 29.955 1.473 RESID 30 (K): H 8.310 8.310 8.350 -0.040 RESID 31 (A): N 123.665 123.665 123.460 0.205 RESID 31 (A): C 174.015 174.015 176.791 -2.776 RESID 31 (A): CA 52.642 52.642 54.517 -1.875 RESID 31 (A): CB 16.588 16.588 18.536 -1.948 RESID 31 (A): H 7.781 7.781 7.325 0.456 RESID 32 (F): N 113.862 113.862 117.363 -3.501 RESID 32 (F): C 174.661 174.661 174.591 0.070 RESID 32 (F): CA 57.609 57.609 56.084 1.525 RESID 32 (F): CB 36.578 36.578 38.265 -1.687 RESID 32 (F): H 7.179 7.179 8.248 -1.069 RESID 33 (S): N 114.864 114.864 118.545 -3.681 RESID 33 (S): C 173.330 173.330 174.571 -1.241 RESID 33 (S): CA 56.575 56.575 57.737 -1.162 RESID 33 (S): CB 62.710 62.710 63.557 -0.847 RESID 33 (S): H 7.105 7.105 7.636 -0.531 RESID 34 (P): C 178.587 178.587 178.521 0.066 RESID 34 (P): CA 65.758 65.758 65.357 0.401 RESID 34 (P): CB 30.853 30.853 31.848 -0.995 RESID 35 (E): N 116.240 116.240 117.101 -0.861 RESID 35 (E): C 177.344 177.344 178.634 -1.290 RESID 35 (E): CA 58.325 58.325 59.122 -0.797 RESID 35 (E): CB 28.896 28.896 29.096 -0.200 RESID 35 (E): H 8.506 8.506 8.724 -0.218 RESID 36 (V): N 117.206 117.206 119.821 -2.615 RESID 36 (V): C 176.812 176.812 177.638 -0.826 RESID 36 (V): CA 64.643 64.643 66.211 -1.568 RESID 36 (V): CB 30.708 30.708 31.778 -1.070 RESID 36 (V): H 8.179 8.179 7.983 0.196 RESID 37 (I): N 119.576 119.576 120.466 -0.890 RESID 37 (I): C 175.364 175.364 174.972 0.392 RESID 37 (I): CA 67.294 67.294 67.135 0.159 RESID 37 (I): CB 34.031 34.031 35.564 -1.533 RESID 37 (I): H 7.438 7.438 7.556 -0.118 RESID 38 (P): C 180.208 180.208 179.092 1.116 RESID 38 (P): CA 64.991 64.991 65.996 -1.005 RESID 38 (P): CB 29.647 29.647 31.599 -1.952 RESID 39 (M): N 116.413 116.413 116.659 -0.246 RESID 39 (M): C 177.328 177.328 178.297 -0.969 RESID 39 (M): CA 57.774 57.774 58.103 -0.329 RESID 39 (M): CB 31.107 31.107 32.012 -0.905 RESID 39 (M): H 7.024 7.024 7.535 -0.511 RESID 40 (F): N 120.989 120.989 121.060 -0.071 RESID 40 (F): C 178.739 178.739 177.229 1.510 RESID 40 (F): CA 61.458 61.458 61.923 -0.466 RESID 40 (F): CB 37.571 37.571 38.882 -1.311 RESID 40 (F): H 8.736 8.736 9.004 -0.268 RESID 41 (S): N 114.834 114.834 116.185 -1.351 RESID 41 (S): C 175.784 175.784 176.556 -0.772 RESID 41 (S): CA 61.979 61.979 61.413 0.566 RESID 41 (S): H 8.329 8.329 8.130 0.199 RESID 42 (A): N 122.458 122.458 125.302 -2.844 RESID 42 (A): C 180.324 180.324 180.281 0.043 RESID 42 (A): CA 54.372 54.372 54.670 -0.298 RESID 42 (A): CB 17.418 17.418 18.573 -1.155 RESID 42 (A): H 7.710 7.710 7.579 0.131 RESID 44 (S): N 109.668 109.668 110.676 -1.008 RESID 44 (S): C 174.789 174.789 174.183 0.606 RESID 44 (S): CA 57.032 57.032 57.240 -0.208 RESID 44 (S): CB 62.801 62.801 62.597 0.204 RESID 44 (S): H 7.079 7.079 7.583 -0.504 RESID 45 (E): N 125.622 125.622 122.983 2.639 RESID 45 (E): C 178.227 178.227 177.389 0.838 RESID 45 (E): CA 57.752 57.752 57.367 0.385 RESID 45 (E): CB 28.288 28.288 29.084 -0.796 RESID 45 (E): H 7.015 7.015 7.250 -0.235 RESID 46 (G): N 115.828 115.828 110.891 4.937 RESID 46 (G): C 174.318 174.318 173.920 0.398 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.608 0.604 RESID 47 (A): N 120.284 120.284 124.560 -4.276 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.975 0.724 RESID 47 (A): CB 19.291 19.291 19.338 -0.047 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.518 -6.069 RESID 48 (T): C 174.625 174.625 174.597 0.028 RESID 48 (T): CA 59.499 59.499 59.436 0.063 RESID 48 (T): CB 68.913 68.913 68.723 0.190 RESID 48 (T): H 8.718 8.718 7.967 0.751 RESID 49 (P): C 176.943 176.943 178.584 -1.641 RESID 49 (P): CA 66.751 66.751 66.191 0.560 RESID 49 (P): CB 29.736 29.736 31.638 -1.902 RESID 50 (Q): N 116.424 116.424 117.278 -0.854 RESID 50 (Q): C 178.919 178.919 177.804 1.115 RESID 50 (Q): CA 59.693 59.693 59.166 0.527 RESID 50 (Q): CB 28.084 28.084 28.335 -0.251 RESID 50 (Q): H 8.342 8.342 8.097 0.245 RESID 51 (D): N 120.826 120.826 120.339 0.487 RESID 51 (D): C 178.224 178.224 179.011 -0.787 RESID 51 (D): CA 57.228 57.228 57.202 0.026 RESID 51 (D): CB 40.617 40.617 40.493 0.124 RESID 51 (D): H 7.919 7.919 7.602 0.317 RESID 52 (L): N 120.317 120.317 119.893 0.424 RESID 52 (L): C 178.982 178.982 179.020 -0.038 RESID 52 (L): CA 57.690 57.690 58.107 -0.417 RESID 52 (L): CB 39.442 39.442 41.746 -2.304 RESID 52 (L): H 8.039 8.039 8.319 -0.280 RESID 53 (N): N 118.163 118.163 117.246 0.917 RESID 53 (N): C 178.149 178.149 177.566 0.583 RESID 53 (N): CA 56.040 56.040 56.152 -0.112 RESID 53 (N): CB 36.716 36.716 38.366 -1.650 RESID 53 (N): H 8.595 8.595 8.376 0.219 RESID 54 (T): N 120.183 120.183 118.102 2.081 RESID 54 (T): C 177.093 177.093 176.763 0.330 RESID 54 (T): CA 66.747 66.747 66.787 -0.039 RESID 54 (T): CB 67.605 67.605 68.575 -0.970 RESID 54 (T): H 8.362 8.362 8.006 0.356 RESID 55 (M): N 120.374 120.374 120.451 -0.077 RESID 55 (M): C 179.477 179.477 178.730 0.747 RESID 55 (M): CA 59.922 59.922 58.537 1.385 RESID 55 (M): CB 32.091 32.091 32.123 -0.033 RESID 55 (M): H 7.905 7.905 7.952 -0.047 RESID 56 (L): N 121.034 121.034 120.507 0.527 RESID 56 (L): C 178.977 178.977 179.452 -0.475 RESID 56 (L): CA 57.690 57.690 58.304 -0.614 RESID 56 (L): CB 40.223 40.223 41.519 -1.296 RESID 56 (L): H 8.525 8.525 8.003 0.522 RESID 57 (N): N 116.447 116.447 118.568 -2.121 RESID 57 (N): C 177.102 177.102 178.165 -1.063 RESID 57 (N): CA 54.773 54.773 56.009 -1.236 RESID 57 (N): CB 37.490 37.490 37.969 -0.479 RESID 57 (N): H 8.375 8.375 8.678 -0.303 RESID 58 (T): N 111.724 111.724 115.518 -3.794 RESID 58 (T): C 174.958 174.958 175.705 -0.747 RESID 58 (T): CA 63.653 63.653 65.552 -1.899 RESID 58 (T): CB 68.986 68.986 69.140 -0.154 RESID 58 (T): H 7.483 7.483 7.745 -0.262 RESID 59 (V): N 120.153 120.153 114.512 5.641 RESID 59 (V): C 175.994 175.994 176.756 -0.762 RESID 59 (V): CA 62.564 62.564 60.279 2.285 RESID 59 (V): CB 30.523 30.523 31.624 -1.101 RESID 59 (V): H 7.307 7.307 7.431 -0.124 RESID 60 (G): N 113.309 113.309 110.592 2.717 RESID 60 (G): C 174.472 174.472 175.276 -0.804 RESID 60 (G): CA 44.892 44.892 47.188 -2.296 RESID 60 (G): H 8.197 8.197 7.473 0.724 RESID 61 (G): N 108.981 108.981 108.346 0.635 RESID 61 (G): C 173.931 173.931 175.340 -1.409 RESID 61 (G): CA 44.938 44.938 45.769 -0.831 RESID 61 (G): H 8.205 8.205 8.261 -0.056 RESID 62 (H): N 119.423 119.423 123.302 -3.879 RESID 62 (H): CA 55.375 55.375 54.702 0.673 RESID 62 (H): CB 28.338 28.338 28.594 -0.256 RESID 62 (H): H 8.249 8.249 7.580 0.669 RESID 63 (Q): N 120.112 120.112 124.924 -4.812 RESID 63 (Q): C 178.619 178.619 176.828 1.791 RESID 63 (Q): CA 60.016 60.016 59.384 0.632 RESID 63 (Q): CB 27.470 27.470 28.387 -0.917 RESID 63 (Q): H 8.312 8.312 8.076 0.236 RESID 64 (A): N 122.070 122.070 122.624 -0.554 RESID 64 (A): C 180.645 180.645 178.632 2.013 RESID 64 (A): CA 54.363 54.363 54.755 -0.392 RESID 64 (A): CB 16.830 16.830 17.922 -1.092 RESID 64 (A): H 8.646 8.646 8.595 0.051 RESID 65 (A): N 122.101 122.101 120.948 1.153 RESID 65 (A): C 179.165 179.165 179.115 0.050 RESID 65 (A): CA 54.323 54.323 54.705 -0.382 RESID 65 (A): CB 17.403 17.403 18.343 -0.940 RESID 65 (A): H 7.938 7.938 7.799 0.139 RESID 66 (M): N 115.922 115.922 118.481 -2.559 RESID 66 (M): C 179.437 179.437 178.345 1.092 RESID 66 (M): CA 56.210 56.210 58.307 -2.098 RESID 66 (M): CB 29.680 29.680 32.010 -2.329 RESID 66 (M): H 8.328 8.328 8.485 -0.157 RESID 67 (Q): N 120.598 120.598 118.428 2.170 RESID 67 (Q): C 178.374 178.374 178.661 -0.287 RESID 67 (Q): CA 58.420 58.420 58.854 -0.434 RESID 67 (Q): CB 26.882 26.882 28.333 -1.451 RESID 67 (Q): H 8.174 8.174 8.218 -0.044 RESID 68 (M): N 119.693 119.693 118.952 0.741 RESID 68 (M): C 179.669 179.669 179.039 0.630 RESID 68 (M): CA 58.406 58.406 59.454 -1.048 RESID 68 (M): CB 31.717 31.717 32.621 -0.904 RESID 68 (M): H 7.557 7.557 7.729 -0.172 RESID 69 (L): N 123.248 123.248 119.871 3.377 RESID 69 (L): C 178.454 178.454 178.805 -0.351 RESID 69 (L): CA 58.521 58.521 57.980 0.541 RESID 69 (L): CB 40.712 40.712 41.254 -0.542 RESID 69 (L): H 8.287 8.287 8.405 -0.118 RESID 70 (K): N 119.528 119.528 120.324 -0.796 RESID 70 (K): C 178.891 178.891 178.611 0.280 RESID 70 (K): CA 59.369 59.369 60.099 -0.730 RESID 70 (K): CB 30.800 30.800 32.301 -1.501 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 118.142 0.917 RESID 71 (E): C 179.464 179.464 179.262 0.202 RESID 71 (E): CA 59.103 59.103 59.393 -0.290 RESID 71 (E): CB 28.395 28.395 29.586 -1.191 RESID 71 (E): H 8.163 8.163 7.969 0.194 RESID 72 (T): N 117.976 117.976 117.363 0.613 RESID 72 (T): C 175.916 175.916 176.332 -0.416 RESID 72 (T): CA 66.907 66.907 67.316 -0.409 RESID 72 (T): CB 68.163 68.163 68.797 -0.634 RESID 72 (T): H 7.794 7.794 7.706 0.088 RESID 73 (I): N 122.293 122.293 122.201 0.092 RESID 73 (I): C 176.844 176.844 177.708 -0.864 RESID 73 (I): CA 65.347 65.347 65.723 -0.376 RESID 73 (I): CB 37.020 37.020 37.872 -0.852 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 117.732 -0.776 RESID 74 (N): C 178.642 178.642 177.725 0.917 RESID 74 (N): CA 55.588 55.588 56.108 -0.520 RESID 74 (N): CB 37.023 37.023 37.792 -0.769 RESID 74 (N): H 8.165 8.165 8.610 -0.445 RESID 75 (E): N 122.128 122.128 120.827 1.301 RESID 75 (E): C 179.549 179.549 178.792 0.757 RESID 75 (E): CA 58.896 58.896 59.181 -0.285 RESID 75 (E): CB 28.408 28.408 29.419 -1.011 RESID 75 (E): H 7.915 7.915 7.919 -0.004 RESID 76 (E): N 120.857 120.857 119.270 1.587 RESID 76 (E): C 179.419 179.419 178.582 0.837 RESID 76 (E): CA 57.647 57.647 58.360 -0.713 RESID 76 (E): CB 26.078 26.078 28.398 -2.320 RESID 76 (E): H 8.090 8.090 8.136 -0.046 RESID 77 (A): N 124.318 124.318 121.470 2.848 RESID 77 (A): C 178.886 178.886 179.181 -0.295 RESID 77 (A): CA 54.437 54.437 54.981 -0.544 RESID 77 (A): CB 16.640 16.640 18.099 -1.459 RESID 77 (A): H 8.246 8.246 7.977 0.269 RESID 78 (A): N 119.667 119.667 120.725 -1.058 RESID 78 (A): C 181.374 181.374 179.291 2.083 RESID 78 (A): CA 54.261 54.261 54.768 -0.507 RESID 78 (A): CB 16.777 16.777 18.265 -1.488 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.734 1.738 RESID 79 (E): C 178.435 178.435 178.291 0.144 RESID 79 (E): CA 58.099 58.099 58.822 -0.723 RESID 79 (E): CB 28.086 28.086 29.788 -1.702 RESID 79 (E): H 7.696 7.696 7.601 0.095 RESID 80 (W): N 121.572 121.572 122.382 -0.810 RESID 80 (W): C 179.617 179.617 178.023 1.594 RESID 80 (W): CA 61.361 61.361 60.969 0.392 RESID 80 (W): CB 28.839 28.839 29.659 -0.820 RESID 80 (W): H 8.413 8.413 8.759 -0.346 RESID 81 (D): N 120.002 120.002 118.440 1.562 RESID 81 (D): C 178.558 178.558 178.503 0.055 RESID 81 (D): CA 57.136 57.136 57.281 -0.145 RESID 81 (D): CB 38.951 38.951 39.941 -0.990 RESID 81 (D): H 8.161 8.161 8.140 0.021 RESID 82 (R): N 121.010 121.010 119.575 1.435 RESID 82 (R): C 178.218 178.218 178.218 0.000 RESID 82 (R): CA 58.773 58.773 58.671 0.102 RESID 82 (R): CB 29.605 29.605 30.273 -0.668 RESID 82 (R): H 7.766 7.766 7.331 0.435 RESID 83 (L): N 117.107 117.107 118.314 -1.207 RESID 83 (L): C 176.303 176.303 177.134 -0.831 RESID 83 (L): CA 54.728 54.728 56.539 -1.811 RESID 83 (L): CB 41.570 41.570 42.452 -0.882 RESID 83 (L): H 7.525 7.525 7.742 -0.217 RESID 84 (H): N 117.358 117.358 115.314 2.044 RESID 84 (H): CA 52.667 52.667 52.472 0.195 RESID 84 (H): CB 26.492 26.492 29.768 -3.276 RESID 84 (H): H 7.603 7.603 7.851 -0.248 RESID 85 (P): C 177.121 177.121 176.890 0.231 RESID 85 (P): CA 62.693 62.693 62.705 -0.011 RESID 85 (P): CB 30.970 30.970 32.345 -1.375 RESID 86 (V): N 121.059 121.059 121.985 -0.926 RESID 86 (V): C 176.303 176.303 176.342 -0.039 RESID 86 (V): CA 61.702 61.702 63.551 -1.849 RESID 86 (V): CB 31.957 31.957 32.325 -0.368 RESID 86 (V): H 8.126 8.126 8.299 -0.173 RESID 87 (H): N 125.415 125.415 124.301 1.114 RESID 87 (H): CA 55.425 55.425 55.421 0.004 RESID 87 (H): CB 29.192 29.192 31.510 -2.318 RESID 87 (H): H 8.746 8.746 8.693 0.053 RESID 88 (A): N 127.648 127.648 128.940 -1.292 RESID 88 (A): C 177.480 177.480 178.287 -0.807 RESID 88 (A): CA 51.855 51.855 52.388 -0.533 RESID 88 (A): CB 18.400 18.400 18.590 -0.190 RESID 88 (A): H 8.377 8.377 8.569 -0.192 RESID 89 (G): N 109.302 109.302 108.415 0.887 RESID 89 (G): C 171.236 171.236 172.802 -1.566 RESID 89 (G): CA 43.948 43.948 44.120 -0.172 RESID 89 (G): H 7.929 7.929 7.150 0.779 RESID 90 (P): C 176.953 176.953 176.133 0.820 RESID 90 (P): CA 62.511 62.511 62.632 -0.121 RESID 90 (P): CB 31.228 31.228 32.506 -1.278 RESID 91 (I): N 122.181 122.181 121.425 0.756 RESID 91 (I): C 175.776 175.776 176.295 -0.519 RESID 91 (I): CA 59.711 59.711 58.884 0.827 RESID 91 (I): CB 37.679 37.679 37.620 0.059 RESID 91 (I): H 8.239 8.239 8.140 0.099 RESID 92 (A): N 130.746 130.746 130.557 0.189 RESID 92 (A): C 175.049 175.049 176.843 -1.794 RESID 92 (A): CA 50.054 50.054 51.120 -1.066 RESID 92 (A): CB 17.059 17.059 18.569 -1.510 RESID 92 (A): H 8.260 8.260 8.940 -0.680 RESID 93 (P): C 178.165 178.165 177.244 0.921 RESID 93 (P): CA 63.580 63.580 64.605 -1.025 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.241 8.034 RESID 94 (G): C 174.269 174.269 173.759 0.510 RESID 94 (G): CA 44.895 44.895 44.891 0.004 RESID 94 (G): H 8.610 8.610 8.228 0.382 RESID 95 (Q): N 120.052 120.052 118.723 1.329 RESID 95 (Q): C 175.195 175.195 174.772 0.423 RESID 95 (Q): CA 54.175 54.175 54.546 -0.371 RESID 95 (Q): CB 28.925 28.925 31.561 -2.636 RESID 95 (Q): H 7.785 7.785 7.874 -0.089 RESID 96 (M): N 121.572 121.572 120.480 1.092 RESID 96 (M): C 176.072 176.072 175.230 0.842 RESID 96 (M): CA 54.297 54.297 54.624 -0.327 RESID 96 (M): CB 33.491 33.491 34.705 -1.214 RESID 96 (M): H 8.414 8.414 8.373 0.041 RESID 97 (R): N 123.907 123.907 126.831 -2.924 RESID 97 (R): C 174.875 174.875 175.743 -0.868 RESID 97 (R): CA 54.851 54.851 56.457 -1.606 RESID 97 (R): CB 29.102 29.102 31.011 -1.909 RESID 97 (R): H 8.664 8.664 8.608 0.056 RESID 98 (E): N 123.482 123.482 125.542 -2.060 RESID 98 (E): C 174.698 174.698 175.252 -0.554 RESID 98 (E): CA 53.830 53.830 55.194 -1.364 RESID 98 (E): CB 28.870 28.870 29.790 -0.920 RESID 98 (E): H 8.642 8.642 8.710 -0.068 RESID 99 (P): C 177.311 177.311 176.545 0.766 RESID 99 (P): CA 62.255 62.255 62.175 0.080 RESID 100 (R): N 122.208 122.208 120.844 1.364 RESID 100 (R): C 178.541 178.541 178.486 0.055 RESID 100 (R): CA 52.801 52.801 55.580 -2.779 RESID 100 (R): CB 29.642 29.642 32.173 -2.531 RESID 100 (R): H 9.697 9.697 8.557 1.140 RESID 101 (G): N 117.170 117.170 108.491 8.679 RESID 101 (G): C 176.082 176.082 176.055 0.027 RESID 101 (G): CA 48.020 48.020 47.566 0.454 RESID 101 (G): H 11.573 11.573 9.226 2.347 RESID 102 (S): N 115.094 115.094 115.920 -0.826 RESID 102 (S): C 176.937 176.937 176.222 0.715 RESID 102 (S): CA 60.434 60.434 61.916 -1.482 RESID 102 (S): CB 61.273 61.273 62.681 -1.408 RESID 102 (S): H 9.196 9.196 8.628 0.568 RESID 103 (D): N 123.328 123.328 123.181 0.147 RESID 103 (D): C 179.792 179.792 177.846 1.946 RESID 103 (D): CA 56.436 56.436 57.117 -0.681 RESID 103 (D): CB 40.620 40.620 40.427 0.193 RESID 103 (D): H 7.310 7.310 7.449 -0.139 RESID 104 (I): N 126.102 126.102 119.030 7.072 RESID 104 (I): C 172.720 172.720 176.525 -3.805 RESID 104 (I): CA 65.307 65.307 64.012 1.295 RESID 104 (I): CB 35.733 35.733 37.445 -1.712 RESID 104 (I): H 7.372 7.372 7.454 -0.082 RESID 105 (A): N 112.554 112.554 118.262 -5.708 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.651 -1.551 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.904 6.904 7.558 -0.654 RESID 106 (G): N 102.538 102.538 106.856 -4.318 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.263 -0.365 RESID 107 (T): N 113.544 113.544 115.388 -1.844 RESID 107 (T): C 177.016 177.016 175.582 1.434 RESID 107 (T): CA 63.516 63.516 64.879 -1.363 RESID 107 (T): CB 68.163 68.163 69.042 -0.879 RESID 107 (T): H 8.163 8.163 8.000 0.163 RESID 108 (T): N 106.573 106.573 115.555 -8.982 RESID 108 (T): C 173.268 173.268 173.077 0.191 RESID 108 (T): CA 60.605 60.605 62.422 -1.817 RESID 108 (T): CB 68.841 68.841 69.592 -0.751 RESID 108 (T): H 7.075 7.075 7.549 -0.474 RESID 109 (S): N 112.536 112.536 115.611 -3.075 RESID 109 (S): C 174.094 174.094 173.120 0.974 RESID 109 (S): CA 53.701 53.701 56.572 -2.871 RESID 109 (S): CB 65.895 65.895 65.102 0.793 RESID 109 (S): H 7.060 7.060 7.779 -0.719 RESID 110 (T): N 113.004 113.004 113.818 -0.814 RESID 110 (T): C 175.876 175.876 175.590 0.286 RESID 110 (T): CA 59.162 59.162 60.141 -0.979 RESID 110 (T): CB 70.769 70.769 71.085 -0.316 RESID 110 (T): H 8.787 8.787 8.155 0.632 RESID 111 (L): N 122.967 122.967 123.947 -0.980 RESID 111 (L): C 178.174 178.174 178.705 -0.531 RESID 111 (L): CA 56.860 56.860 58.249 -1.389 RESID 111 (L): CB 39.984 39.984 41.312 -1.328 RESID 111 (L): H 8.741 8.741 8.802 -0.061 RESID 112 (Q): N 116.024 116.024 116.565 -0.541 RESID 112 (Q): C 179.694 179.694 178.711 0.983 RESID 112 (Q): CA 59.104 59.104 59.019 0.085 RESID 112 (Q): CB 26.831 26.831 27.621 -0.790 RESID 112 (Q): H 8.081 8.081 8.625 -0.544 RESID 113 (E): N 121.141 121.141 119.639 1.502 RESID 113 (E): C 177.759 177.759 179.094 -1.335 RESID 113 (E): CA 58.358 58.358 58.859 -0.501 RESID 113 (E): CB 28.283 28.283 28.935 -0.652 RESID 113 (E): H 7.593 7.593 7.635 -0.042 RESID 114 (Q): N 118.198 118.198 119.593 -1.395 RESID 114 (Q): C 178.242 178.242 178.775 -0.533 RESID 114 (Q): CA 59.583 59.583 59.386 0.197 RESID 114 (Q): CB 26.944 26.944 28.909 -1.965 RESID 114 (Q): H 7.933 7.933 8.204 -0.271 RESID 115 (I): N 118.448 118.448 120.116 -1.668 RESID 115 (I): C 179.560 179.560 178.179 1.381 RESID 115 (I): CA 65.155 65.155 64.883 0.272 RESID 115 (I): CB 37.279 37.279 37.755 -0.476 RESID 115 (I): H 8.568 8.568 8.629 -0.061 RESID 116 (G): N 111.302 111.302 107.986 3.316 RESID 116 (G): C 176.050 176.050 175.638 0.412 RESID 116 (G): CA 46.771 46.771 46.854 -0.083 RESID 116 (G): H 8.091 8.091 8.101 -0.010 RESID 117 (W): N 121.876 121.876 121.229 0.647 RESID 117 (W): C 178.942 178.942 178.612 0.330 RESID 117 (W): CA 61.621 61.621 58.294 3.327 RESID 117 (W): CB 26.857 26.857 29.698 -2.841 RESID 117 (W): H 8.199 8.199 7.738 0.461 RESID 118 (M): N 116.528 116.528 117.565 -1.037 RESID 118 (M): C 177.384 177.384 177.195 0.189 RESID 118 (M): CA 59.275 59.275 58.782 0.493 RESID 118 (M): CB 33.959 33.959 33.104 0.855 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 107.469 -2.433 RESID 119 (T): C 173.698 173.698 174.897 -1.199 RESID 119 (T): CA 60.667 60.667 61.457 -0.790 RESID 119 (T): CB 69.513 69.513 69.529 -0.017 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.098 0.730 RESID 120 (H): CA 56.865 56.865 57.154 -0.289 RESID 120 (H): CB 28.064 28.064 31.235 -3.171 RESID 120 (H): H 7.160 7.160 7.718 -0.558 RESID 121 (N): N 119.862 119.862 120.828 -0.966 RESID 121 (N): C 172.676 172.676 173.663 -0.987 RESID 121 (N): CA 48.832 48.832 51.493 -2.661 RESID 121 (N): CB 39.097 39.097 39.067 0.030 RESID 121 (N): H 7.310 7.310 7.648 -0.338 RESID 123 (P): C 177.534 177.534 176.009 1.525 RESID 123 (P): CA 63.741 63.741 63.315 0.426 RESID 123 (P): CB 31.775 31.775 32.239 -0.464 RESID 124 (I): N 122.925 122.925 122.072 0.853 RESID 124 (I): C 176.283 176.283 174.765 1.518 RESID 124 (I): CA 58.730 58.730 57.210 1.520 RESID 124 (I): CB 37.233 37.233 38.034 -0.801 RESID 124 (I): H 8.174 8.174 8.614 -0.440 RESID 125 (P): C 176.868 176.868 177.150 -0.282 RESID 125 (P): CA 62.385 62.385 62.130 0.255 RESID 125 (P): CB 27.782 27.782 29.914 -2.132 RESID 126 (V): N 116.272 116.272 118.339 -2.067 RESID 126 (V): C 176.584 176.584 177.104 -0.520 RESID 126 (V): CA 65.369 65.369 65.887 -0.518 RESID 126 (V): CB 29.835 29.835 30.547 -0.712 RESID 126 (V): H 8.968 8.968 8.093 0.875 RESID 127 (G): N 106.453 106.453 108.794 -2.341 RESID 127 (G): C 174.703 174.703 175.507 -0.804 RESID 127 (G): CA 46.759 46.759 47.231 -0.472 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.047 -0.388 RESID 128 (E): C 179.564 179.564 178.789 0.775 RESID 128 (E): CA 57.803 57.803 58.968 -1.165 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.569 -0.078 RESID 129 (I): N 121.519 121.519 120.080 1.439 RESID 129 (I): C 176.160 176.160 177.311 -1.151 RESID 129 (I): CA 64.796 64.796 64.954 -0.158 RESID 129 (I): CB 37.048 37.048 37.580 -0.532 RESID 129 (I): H 7.994 7.994 7.932 0.062 RESID 130 (Y): N 117.160 117.160 119.442 -2.282 RESID 130 (Y): C 178.253 178.253 177.105 1.148 RESID 130 (Y): CA 55.169 55.169 59.843 -4.674 RESID 130 (Y): CB 35.832 35.832 37.791 -1.960 RESID 130 (Y): H 7.161 7.161 7.633 -0.472 RESID 131 (K): N 116.788 116.788 119.455 -2.667 RESID 131 (K): C 177.725 177.725 178.566 -0.841 RESID 131 (K): CA 59.987 59.987 59.732 0.255 RESID 131 (K): CB 31.065 31.065 32.180 -1.115 RESID 131 (K): H 7.892 7.892 7.813 0.079 RESID 132 (R): N 118.026 118.026 119.613 -1.587 RESID 132 (R): C 179.174 179.174 178.722 0.452 RESID 132 (R): CA 59.443 59.443 59.557 -0.114 RESID 132 (R): CB 28.352 28.352 29.960 -1.608 RESID 132 (R): H 7.443 7.443 7.784 -0.341 RESID 133 (W): N 122.221 122.221 118.615 3.606 RESID 133 (W): C 178.412 178.412 178.964 -0.552 RESID 133 (W): CA 57.964 57.964 58.810 -0.846 RESID 133 (W): CB 28.473 28.473 28.621 -0.148 RESID 133 (W): H 7.838 7.838 7.543 0.295 RESID 134 (I): N 119.651 119.651 120.028 -0.377 RESID 134 (I): C 178.206 178.206 178.287 -0.081 RESID 134 (I): CA 64.967 64.967 65.805 -0.838 RESID 134 (I): CB 36.899 36.899 37.482 -0.583 RESID 134 (I): H 8.356 8.356 7.925 0.431 RESID 135 (I): N 121.563 121.563 120.044 1.519 RESID 135 (I): C 178.458 178.458 178.103 0.355 RESID 135 (I): CA 65.746 65.746 65.392 0.354 RESID 135 (I): CB 36.587 36.587 37.705 -1.118 RESID 135 (I): H 8.721 8.721 8.141 0.580 RESID 136 (L): N 122.910 122.910 120.927 1.983 RESID 136 (L): C 180.667 180.667 178.855 1.812 RESID 136 (L): CA 58.362 58.362 58.055 0.307 RESID 136 (L): CB 40.278 40.278 41.386 -1.109 RESID 136 (L): H 8.195 8.195 8.230 -0.035 RESID 137 (G): N 108.300 108.300 106.777 1.523 RESID 137 (G): C 175.559 175.559 176.163 -0.604 RESID 137 (G): CA 47.114 47.114 47.176 -0.062 RESID 137 (G): H 8.104 8.104 8.009 0.095 RESID 138 (L): N 123.101 123.101 122.352 0.749 RESID 138 (L): C 178.850 178.850 178.608 0.242 RESID 138 (L): CA 57.568 57.568 57.839 -0.271 RESID 138 (L): CB 40.986 40.986 41.526 -0.540 RESID 138 (L): H 9.333 9.333 8.289 1.044 RESID 139 (N): N 117.852 117.852 117.601 0.251 RESID 139 (N): C 177.742 177.742 177.381 0.361 RESID 139 (N): CA 56.533 56.533 56.806 -0.273 RESID 139 (N): CB 38.540 38.540 38.541 -0.000 RESID 139 (N): H 8.600 8.600 8.373 0.227 RESID 140 (K): N 119.693 119.693 120.609 -0.916 RESID 140 (K): C 178.941 178.941 179.107 -0.166 RESID 140 (K): CA 59.532 59.532 59.336 0.196 RESID 140 (K): CB 31.590 31.590 32.383 -0.793 RESID 140 (K): H 7.498 7.498 7.562 -0.064 RESID 141 (I): N 120.496 120.496 119.567 0.929 RESID 141 (I): C 178.242 178.242 178.304 -0.062 RESID 141 (I): CA 64.715 64.715 65.219 -0.504 RESID 141 (I): CB 37.361 37.361 38.229 -0.868 RESID 141 (I): H 7.830 7.830 7.948 -0.118 RESID 142 (V): N 118.907 118.907 118.717 0.190 RESID 142 (V): C 178.837 178.837 177.653 1.184 RESID 142 (V): CA 65.073 65.073 65.816 -0.743 RESID 142 (V): CB 30.815 30.815 31.670 -0.855 RESID 142 (V): H 8.405 8.405 8.181 0.224 RESID 143 (R): N 118.053 118.053 117.256 0.797 RESID 143 (R): C 177.905 177.905 178.053 -0.148 RESID 143 (R): CA 57.985 57.985 58.100 -0.115 RESID 143 (R): CB 29.022 29.022 30.095 -1.073 RESID 143 (R): H 7.497 7.497 8.030 -0.533 RESID 144 (M): N 117.938 117.938 117.310 0.628 RESID 144 (M): C 177.038 177.038 177.038 0.000 RESID 144 (M): CA 57.002 57.002 58.161 -1.159 RESID 144 (M): CB 31.937 31.937 33.747 -1.810 RESID 144 (M): H 7.794 7.794 7.606 0.188 RESID 145 (Y): N 117.996 117.996 121.749 -3.753 RESID 145 (Y): C 175.823 175.823 173.285 2.538 RESID 145 (Y): CA 58.392 58.392 57.473 0.919 RESID 145 (Y): CB 38.055 38.055 37.507 0.548 RESID 145 (Y): H 7.957 7.957 7.903 0.054 RESID 146 (S): N 117.703 117.703 121.807 -4.104 RESID 146 (S): CA 55.843 55.843 55.226 0.617 RESID 146 (S): CB 62.819 62.819 64.493 -1.674 RESID 146 (S): H 7.816 7.816 7.761 0.056 RESID 147 (P): C 177.307 177.307 177.012 0.295 RESID 147 (P): CA 62.982 62.982 63.339 -0.357 RESID 147 (P): CB 31.105 31.105 31.218 -0.113 RESID 148 (T): N 114.189 114.189 115.185 -0.996 RESID 148 (T): C 174.384 174.384 173.692 0.692 RESID 148 (T): CA 61.754 61.754 62.896 -1.142 RESID 148 (T): CB 69.126 69.126 69.423 -0.297 RESID 148 (T): H 8.243 8.243 8.092 0.151 RESID 149 (S): N 118.039 118.039 114.558 3.481 RESID 149 (S): C 176.049 176.049 173.294 2.755 RESID 149 (S): CA 57.084 57.084 58.037 -0.953 RESID 149 (S): CB 63.773 63.773 64.916 -1.143 RESID 149 (S): H 8.209 8.209 8.449 -0.240 RESID 150 (I): N 123.218 123.218 121.659 1.559 RESID 150 (I): C 175.838 175.838 175.418 0.420 RESID 150 (I): CA 61.409 61.409 62.170 -0.761 RESID 150 (I): CB 37.304 37.304 37.467 -0.163 RESID 150 (I): H 8.462 8.462 8.565 -0.103 RESID 151 (L): N 120.025 120.025 120.847 -0.822 RESID 151 (L): C 177.716 177.716 177.368 0.348 RESID 151 (L): CA 56.064 56.064 57.261 -1.197 RESID 151 (L): CB 40.557 40.557 41.832 -1.275 RESID 151 (L): H 7.571 7.571 8.086 -0.515 RESID 152 (D): N 116.908 116.908 114.540 2.368 RESID 152 (D): C 175.895 175.895 176.131 -0.236 RESID 152 (D): CA 53.746 53.746 52.806 0.940 RESID 152 (D): CB 41.286 41.286 40.495 0.791 RESID 152 (D): H 7.630 7.630 8.260 -0.630 RESID 153 (I): N 122.319 122.319 123.170 -0.851 RESID 153 (I): C 173.853 173.853 175.315 -1.462 RESID 153 (I): CA 59.638 59.638 60.916 -1.278 RESID 153 (I): CB 34.747 34.747 35.925 -1.178 RESID 153 (I): H 7.403 7.403 7.551 -0.148 RESID 154 (R): N 124.387 124.387 126.669 -2.282 RESID 154 (R): C 175.827 175.827 175.204 0.623 RESID 154 (R): CA 53.765 53.765 54.111 -0.346 RESID 154 (R): CB 31.680 31.680 32.817 -1.137 RESID 154 (R): H 8.139 8.139 7.920 0.219 RESID 155 (Q): N 127.249 127.249 124.624 2.625 RESID 155 (Q): C 177.138 177.138 175.447 1.691 RESID 155 (Q): CA 55.402 55.402 55.769 -0.367 RESID 155 (Q): CB 26.369 26.369 29.189 -2.820 RESID 155 (Q): H 7.672 7.672 7.632 0.040 RESID 156 (G): N 116.938 116.938 112.783 4.155 RESID 156 (G): C 173.487 173.487 175.048 -1.561 RESID 156 (G): CA 44.636 44.636 43.055 1.581 RESID 156 (G): H 9.758 9.758 8.493 1.265 RESID 157 (P): C 177.032 177.032 177.484 -0.452 RESID 157 (P): CA 65.230 65.230 64.669 0.561 RESID 157 (P): CB 29.734 29.734 32.179 -2.445 RESID 158 (K): N 115.461 115.461 116.676 -1.215 RESID 158 (K): C 175.647 175.647 175.890 -0.243 RESID 158 (K): CA 53.583 53.583 55.113 -1.530 RESID 158 (K): CB 31.253 31.253 33.052 -1.799 RESID 158 (K): H 8.450 8.450 7.912 0.538 RESID 159 (E): N 126.095 126.095 121.633 4.462 RESID 159 (E): C 174.613 174.613 174.844 -0.231 RESID 159 (E): CA 53.043 53.043 53.585 -0.542 RESID 159 (E): CB 30.960 30.960 30.187 0.773 RESID 159 (E): H 6.953 6.953 7.592 -0.639 RESID 160 (P): C 177.565 177.565 177.081 0.484 RESID 160 (P): CA 62.981 62.981 63.168 -0.187 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.888 3.399 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.535 62.535 62.406 0.130 RESID 161 (F): CB 38.448 38.448 39.760 -1.312 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.418 -1.406 RESID 162 (R): C 177.306 177.306 177.188 0.118 RESID 162 (R): CA 59.309 59.309 59.162 0.147 RESID 162 (R): CB 28.973 28.973 29.009 -0.036 RESID 162 (R): H 8.971 8.971 8.483 0.488 RESID 163 (D): N 119.311 119.311 120.890 -1.579 RESID 163 (D): C 178.200 178.200 178.071 0.129 RESID 163 (D): CA 56.674 56.674 56.885 -0.211 RESID 163 (D): CB 39.404 39.404 40.645 -1.241 RESID 163 (D): H 6.904 6.904 7.766 -0.862 RESID 164 (Y): N 124.751 124.751 122.178 2.573 RESID 164 (Y): C 175.827 175.827 176.928 -1.101 RESID 164 (Y): CA 59.022 59.022 61.490 -2.468 RESID 164 (Y): CB 37.334 37.334 38.123 -0.789 RESID 164 (Y): H 7.530 7.530 7.601 -0.071 RESID 165 (V): N 120.451 120.451 119.014 1.437 RESID 165 (V): C 177.809 177.809 178.033 -0.224 RESID 165 (V): CA 65.890 65.890 66.952 -1.062 RESID 165 (V): CB 30.516 30.516 30.841 -0.325 RESID 165 (V): H 8.199 8.199 8.019 0.180 RESID 166 (D): N 117.911 117.911 119.373 -1.462 RESID 166 (D): C 178.810 178.810 178.802 0.008 RESID 166 (D): CA 57.211 57.211 57.475 -0.264 RESID 166 (D): CB 40.419 40.419 40.243 0.176 RESID 166 (D): H 7.436 7.436 7.808 -0.372 RESID 167 (R): N 119.417 119.417 120.126 -0.709 RESID 167 (R): C 178.956 178.956 178.394 0.562 RESID 167 (R): CA 59.500 59.500 59.530 -0.030 RESID 167 (R): CB 29.748 29.748 30.219 -0.471 RESID 167 (R): H 7.846 7.846 7.934 -0.088 RESID 168 (F): N 124.802 124.802 120.499 4.303 RESID 168 (F): C 177.173 177.173 177.131 0.042 RESID 168 (F): CA 61.738 61.738 61.848 -0.110 RESID 168 (F): CB 38.397 38.397 38.738 -0.341 RESID 168 (F): H 8.937 8.937 8.551 0.386 RESID 169 (Y): N 116.773 116.773 119.973 -3.200 RESID 169 (Y): C 178.933 178.933 177.411 1.522 RESID 169 (Y): CA 62.795 62.795 62.073 0.722 RESID 169 (Y): CB 36.463 36.463 38.396 -1.933 RESID 169 (Y): H 8.588 8.588 8.844 -0.256 RESID 170 (K): N 121.137 121.137 119.627 1.510 RESID 170 (K): C 179.460 179.460 179.068 0.392 RESID 170 (K): CA 59.469 59.469 59.312 0.157 RESID 170 (K): CB 31.416 31.416 31.941 -0.525 RESID 170 (K): H 8.188 8.188 8.356 -0.168 RESID 171 (T): N 117.164 117.164 117.220 -0.056 RESID 171 (T): C 175.757 175.757 176.079 -0.322 RESID 171 (T): CA 65.985 65.985 66.830 -0.845 RESID 171 (T): CB 67.866 67.866 68.867 -1.001 RESID 171 (T): H 7.593 7.593 7.818 -0.225 RESID 172 (L): N 122.652 122.652 121.705 0.947 RESID 172 (L): C 178.272 178.272 178.573 -0.301 RESID 172 (L): CA 57.093 57.093 57.733 -0.640 RESID 172 (L): CB 41.061 41.061 41.403 -0.342 RESID 172 (L): H 7.822 7.822 7.973 -0.151 RESID 173 (R): N 116.836 116.836 119.592 -2.756 RESID 173 (R): C 177.861 177.861 177.787 0.074 RESID 173 (R): CA 57.454 57.454 57.886 -0.432 RESID 173 (R): CB 28.836 28.836 29.484 -0.648 RESID 173 (R): H 7.868 7.868 7.984 -0.116 RESID 174 (A): N 122.072 122.072 119.519 2.553 RESID 174 (A): C 178.754 178.754 177.632 1.122 RESID 174 (A): CA 53.140 53.140 52.215 0.925 RESID 174 (A): CB 17.696 17.696 18.908 -1.212 RESID 174 (A): H 7.502 7.502 7.316 0.186 RESID 175 (E): N 118.608 118.608 118.946 -0.338 RESID 175 (E): CA 56.862 56.862 55.783 1.079 RESID 175 (E): CB 29.061 29.061 30.436 -1.375 RESID 175 (E): H 7.891 7.891 7.415 0.476 RESID 176 (Q): C 176.010 176.010 174.584 1.426 RESID 176 (Q): CA 55.871 55.871 55.263 0.608 RESID 176 (Q): CB 27.612 27.612 27.676 -0.064 RESID 177 (A): N 123.211 123.211 127.178 -3.967 RESID 177 (A): C 177.935 177.935 175.671 2.264 RESID 177 (A): CA 52.492 52.492 51.288 1.204 RESID 177 (A): CB 18.267 18.267 20.586 -2.319 RESID 177 (A): H 7.910 7.910 8.106 -0.196 RESID 178 (S): N 114.405 114.405 114.708 -0.303 RESID 178 (S): C 174.829 174.829 176.467 -1.638 RESID 178 (S): CA 57.818 57.818 58.372 -0.554 RESID 178 (S): CB 63.324 63.324 64.532 -1.208 RESID 178 (S): H 8.050 8.050 8.250 -0.200 RESID 179 (Q): N 121.601 121.601 123.682 -2.081 RESID 179 (Q): CA 56.477 56.477 58.629 -2.152 RESID 179 (Q): CB 28.612 28.612 28.674 -0.062 RESID 179 (Q): H 8.387 8.387 8.912 -0.525 RESID 182 (K): C 177.038 177.038 178.890 -1.852 RESID 183 (N): N 119.440 119.440 118.507 0.933 RESID 183 (N): C 175.535 175.535 177.141 -1.606 RESID 183 (N): CA 53.510 53.510 56.071 -2.561 RESID 183 (N): CB 38.063 38.063 38.226 -0.163 RESID 183 (N): H 8.361 8.361 8.293 0.068 RESID 184 (A): N 123.874 123.874 121.885 1.989 RESID 184 (A): C 178.395 178.395 179.596 -1.201 RESID 184 (A): CA 53.252 53.252 54.995 -1.743 RESID 184 (A): CB 18.013 18.013 18.119 -0.106 RESID 184 (A): H 8.113 8.113 7.710 0.403 RESID 185 (A): N 122.374 122.374 121.194 1.180 RESID 185 (A): C 179.011 179.011 179.740 -0.729 RESID 185 (A): CA 52.991 52.991 55.476 -2.485 RESID 185 (A): CB 17.509 17.509 18.348 -0.839 RESID 185 (A): H 8.228 8.228 7.914 0.314 RESID 186 (T): N 114.868 114.868 113.560 1.308 RESID 186 (T): C 175.524 175.524 176.424 -0.900 RESID 186 (T): CA 64.805 64.805 66.875 -2.070 RESID 186 (T): CB 68.599 68.599 69.134 -0.535 RESID 186 (T): H 8.065 8.065 7.953 0.112 RESID 187 (E): N 120.429 120.429 118.562 1.867 RESID 187 (E): C 177.966 177.966 177.470 0.496 RESID 187 (E): CA 59.121 59.121 58.727 0.394 RESID 187 (E): CB 28.388 28.388 30.245 -1.857 RESID 187 (E): H 8.501 8.501 8.032 0.469 RESID 188 (T): N 113.138 113.138 113.604 -0.466 RESID 188 (T): C 176.432 176.432 175.664 0.768 RESID 188 (T): CA 64.518 64.518 63.524 0.994 RESID 188 (T): CB 68.412 68.412 70.019 -1.607 RESID 188 (T): H 7.655 7.655 8.179 -0.524 RESID 189 (L): N 123.675 123.675 125.111 -1.436 RESID 189 (L): C 177.464 177.464 178.117 -0.653 RESID 189 (L): CA 57.020 57.020 57.610 -0.590 RESID 189 (L): CB 41.061 41.061 41.262 -0.201 RESID 189 (L): H 7.774 7.774 7.922 -0.148 RESID 190 (L): N 119.986 119.986 119.933 0.053 RESID 190 (L): C 180.380 180.380 177.747 2.633 RESID 190 (L): CA 57.020 57.020 57.484 -0.464 RESID 190 (L): CB 40.622 40.622 41.126 -0.504 RESID 190 (L): H 7.555 7.555 7.669 -0.114 RESID 191 (V): N 117.204 117.204 114.996 2.208 RESID 191 (V): C 177.419 177.419 178.996 -1.577 RESID 191 (V): CA 65.633 65.633 65.541 0.092 RESID 191 (V): CB 30.956 30.956 31.465 -0.510 RESID 191 (V): H 7.362 7.362 7.468 -0.106 RESID 192 (Q): N 117.410 117.410 120.137 -2.727 RESID 192 (Q): C 177.688 177.688 177.248 0.440 RESID 192 (Q): CA 58.390 58.390 58.598 -0.208 RESID 192 (Q): CB 27.993 27.993 28.691 -0.698 RESID 192 (Q): H 7.833 7.833 8.482 -0.649 RESID 193 (N): N 115.828 115.828 115.456 0.372 RESID 193 (N): C 174.885 174.885 174.012 0.873 RESID 193 (N): CA 52.412 52.412 53.178 -0.766 RESID 193 (N): CB 37.762 37.762 39.871 -2.109 RESID 193 (N): H 7.754 7.754 8.298 -0.544 RESID 194 (A): N 124.973 124.973 122.704 2.269 RESID 194 (A): C 175.707 175.707 177.002 -1.295 RESID 194 (A): CA 51.299 51.299 51.989 -0.690 RESID 194 (A): CB 17.899 17.899 19.616 -1.717 RESID 194 (A): H 7.223 7.223 7.512 -0.289 RESID 195 (N): N 119.681 119.681 119.626 0.055 RESID 195 (N): C 172.979 172.979 175.301 -2.322 RESID 195 (N): CA 50.977 50.977 51.895 -0.918 RESID 195 (N): CB 34.826 34.826 37.183 -2.357 RESID 195 (N): H 8.998 8.998 8.332 0.666 RESID 196 (P): C 178.957 178.957 178.277 0.680 RESID 196 (P): CA 66.313 66.313 66.389 -0.076 RESID 196 (P): CB 31.188 31.188 31.773 -0.585 RESID 197 (D): N 115.972 115.972 116.595 -0.623 RESID 197 (D): C 179.114 179.114 178.194 0.920 RESID 197 (D): CA 56.882 56.882 56.423 0.459 RESID 197 (D): CB 40.323 40.323 40.743 -0.420 RESID 197 (D): H 7.626 7.626 8.504 -0.878 RESID 198 (C): N 116.920 116.920 119.659 -2.739 RESID 198 (C): C 176.548 176.548 176.303 0.245 RESID 198 (C): CA 63.112 63.112 60.954 2.158 RESID 198 (C): CB 27.065 27.065 27.555 -0.490 RESID 198 (C): H 8.484 8.484 9.031 -0.547 RESID 199 (K): N 122.047 122.047 120.957 1.090 RESID 199 (K): C 178.115 178.115 178.647 -0.532 RESID 199 (K): CA 60.964 60.964 60.195 0.769 RESID 199 (K): CB 31.374 31.374 32.233 -0.858 RESID 199 (K): H 9.403 9.403 8.513 0.890 RESID 200 (T): N 113.368 113.368 114.978 -1.610 RESID 200 (T): C 176.421 176.421 176.566 -0.145 RESID 200 (T): CA 66.219 66.219 66.487 -0.268 RESID 200 (T): CB 68.305 68.305 68.618 -0.313 RESID 200 (T): H 7.513 7.513 7.571 -0.058 RESID 201 (I): N 122.754 122.754 120.835 1.919 RESID 201 (I): C 178.422 178.422 178.259 0.163 RESID 201 (I): CA 63.967 63.967 64.156 -0.190 RESID 201 (I): CB 37.242 37.242 37.851 -0.609 RESID 201 (I): H 6.717 6.717 7.106 -0.389 RESID 202 (L): N 119.172 119.172 120.385 -1.213 RESID 202 (L): C 180.658 180.658 179.059 1.599 RESID 202 (L): CA 57.088 57.088 57.708 -0.620 RESID 202 (L): CB 40.987 40.987 41.449 -0.462 RESID 202 (L): H 8.393 8.393 8.485 -0.092 RESID 203 (K): N 119.364 119.364 119.341 0.023 RESID 203 (K): C 178.347 178.347 176.964 1.383 RESID 203 (K): CA 58.297 58.297 57.325 0.972 RESID 203 (K): CB 30.704 30.704 32.163 -1.459 RESID 203 (K): H 8.407 8.407 8.459 -0.052 RESID 204 (A): N 120.509 120.509 120.987 -0.478 RESID 204 (A): C 178.811 178.811 177.591 1.220 RESID 204 (A): CA 52.929 52.929 51.733 1.196 RESID 204 (A): CB 17.493 17.493 19.230 -1.737 RESID 204 (A): H 7.076 7.076 7.414 -0.338 RESID 205 (L): N 118.566 118.566 119.992 -1.426 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.065 1.825 RESID 205 (L): CB 41.396 41.396 42.734 -1.338 RESID 205 (L): H 7.325 7.325 7.194 0.131 RESID 206 (G): N 104.977 104.977 107.497 -2.520 RESID 206 (G): C 171.732 171.732 174.993 -3.261 RESID 206 (G): CA 43.912 43.912 44.139 -0.227 RESID 206 (G): H 7.392 7.392 8.457 -1.065 RESID 207 (P): C 178.103 178.103 177.609 0.494 RESID 207 (P): CA 63.017 63.017 63.944 -0.927 RESID 207 (P): CB 30.945 30.945 32.109 -1.164 RESID 208 (G): N 109.990 109.990 106.783 3.207 RESID 208 (G): C 174.548 174.548 173.960 0.588 RESID 208 (G): CA 44.911 44.911 44.157 0.754 RESID 208 (G): H 8.660 8.660 8.087 0.573 RESID 209 (A): N 123.671 123.671 124.758 -1.087 RESID 209 (A): C 177.737 177.737 178.103 -0.366 RESID 209 (A): CA 52.003 52.003 52.455 -0.452 RESID 209 (A): CB 18.649 18.649 19.321 -0.672 RESID 209 (A): H 7.060 7.060 7.688 -0.628 RESID 210 (T): N 113.573 113.573 115.440 -1.867 RESID 210 (T): C 175.876 175.876 176.300 -0.424 RESID 210 (T): CA 59.969 59.969 60.558 -0.589 RESID 210 (T): CB 70.921 70.921 70.621 0.300 RESID 210 (T): H 8.509 8.509 8.107 0.402 RESID 211 (L): N 122.818 122.818 123.414 -0.596 RESID 211 (L): C 179.156 179.156 179.159 -0.003 RESID 211 (L): CA 57.717 57.717 58.596 -0.879 RESID 211 (L): CB 40.094 40.094 41.685 -1.591 RESID 211 (L): H 8.808 8.808 8.754 0.054 RESID 212 (E): N 117.954 117.954 119.203 -1.249 RESID 212 (E): C 179.562 179.562 178.710 0.852 RESID 212 (E): CA 59.912 59.912 59.736 0.176 RESID 212 (E): CB 28.175 28.175 29.208 -1.033 RESID 212 (E): H 8.486 8.486 8.715 -0.229 RESID 213 (E): N 120.923 120.923 120.080 0.843 RESID 213 (E): C 180.145 180.145 178.838 1.307 RESID 213 (E): CA 59.008 59.008 59.240 -0.232 RESID 213 (E): CB 28.702 28.702 29.495 -0.793 RESID 213 (E): H 7.686 7.686 7.558 0.128 RESID 214 (M): N 120.367 120.367 119.024 1.343 RESID 214 (M): C 177.479 177.479 178.493 -1.014 RESID 214 (M): CA 59.799 59.799 59.708 0.091 RESID 214 (M): CB 32.189 32.189 32.660 -0.471 RESID 214 (M): H 8.438 8.438 8.432 0.006 RESID 215 (M): N 117.265 117.265 119.330 -2.065 RESID 215 (M): C 179.727 179.727 178.195 1.532 RESID 215 (M): CA 58.940 58.940 58.461 0.479 RESID 215 (M): CB 31.807 31.807 32.056 -0.249 RESID 215 (M): H 8.680 8.680 8.415 0.265 RESID 216 (T): N 117.065 117.065 115.207 1.858 RESID 216 (T): C 176.723 176.723 177.239 -0.516 RESID 216 (T): CA 66.075 66.075 66.698 -0.623 RESID 216 (T): CB 68.120 68.120 68.666 -0.546 RESID 216 (T): H 8.238 8.238 8.010 0.228 RESID 217 (A): N 123.284 123.284 124.717 -1.433 RESID 217 (A): C 179.598 179.598 178.628 0.970 RESID 217 (A): CA 54.428 54.428 54.441 -0.013 RESID 217 (A): CB 18.026 18.026 18.585 -0.559 RESID 217 (A): H 7.900 7.900 8.232 -0.332 RESID 218 (C): N 111.318 111.318 116.278 -4.960 RESID 218 (C): C 175.569 175.569 173.914 1.655 RESID 218 (C): CA 59.945 59.945 58.453 1.492 RESID 218 (C): CB 27.627 27.627 28.096 -0.469 RESID 218 (C): H 7.318 7.318 7.691 -0.373 RESID 219 (Q): N 122.549 122.549 121.485 1.064 RESID 219 (Q): C 176.515 176.515 176.345 0.170 RESID 219 (Q): CA 57.863 57.863 57.276 0.587 RESID 219 (Q): CB 27.685 27.685 28.931 -1.246 RESID 219 (Q): H 7.437 7.437 7.395 0.042 RESID 220 (G): N 110.115 110.115 113.318 -3.203 RESID 220 (G): C 174.546 174.546 173.833 0.713 RESID 220 (G): CA 44.931 44.931 45.403 -0.472 RESID 220 (G): H 8.555 8.555 8.654 -0.099 N HA C CA CB H RESID 3 (V): -1.054 ----- 0.096 -1.276 -2.681 -0.152 RESID 4 (Q): -1.288 ----- 1.265 -0.118 -0.727 -0.244 RESID 5 (N): 1.781 ----- -0.297 -2.874 -1.430 0.062 RESID 6 (L): -4.569 ----- 0.720 -0.230 -1.671 -0.556 RESID 7 (Q): -1.491 ----- 0.191 0.366 -1.216 -0.865 RESID 8 (G): 2.076 ----- 0.301 -0.070 ----- 0.472 RESID 9 (Q): 1.346 ----- -0.392 -1.228 -0.485 -0.150 RESID 10 (M): -1.360 ----- -0.744 -0.097 -0.599 -0.203 RESID 11 (V): 0.062 ----- -0.059 0.126 -0.499 0.118 RESID 12 (H): 2.405 ----- ----- 2.786 1.262 0.847 RESID 13 (Q): 2.032 ----- -0.929 -0.683 0.969 -0.297 RESID 14 (A): -1.757 ----- 0.164 -0.571 -1.549 -0.107 RESID 15 (I): 0.336 ----- -2.092 0.005 -0.341 -0.212 RESID 16 (S): 1.885 ----- -0.235 -0.812 -1.189 -0.043 RESID 17 (P): ----- ----- 0.739 -0.328 -0.627 ----- RESID 18 (R): -0.808 ----- 1.404 -1.010 -1.172 0.213 RESID 19 (T): 2.120 ----- -0.933 -0.940 -0.648 0.269 RESID 20 (L): -0.293 ----- -0.234 -0.407 -1.065 -0.603 RESID 21 (N): -1.015 ----- 0.152 -0.493 -0.700 0.210 RESID 22 (A): -0.814 ----- ----- -0.729 -0.710 -0.263 RESID 23 (W): ----- ----- -2.209 -2.047 -0.531 ----- RESID 24 (V): -1.072 ----- 0.787 0.368 -0.840 0.030 RESID 25 (K): -2.926 ----- 0.123 -1.366 -1.526 0.182 RESID 26 (V): ----- ----- -0.540 -1.068 ----- ----- RESID 27 (V): 1.782 ----- 1.235 -0.714 -0.807 -0.133 RESID 28 (E): 0.979 ----- -0.752 -0.679 -0.475 0.640 RESID 29 (E): -2.465 ----- -0.472 0.067 -0.382 -0.034 RESID 30 (K): -4.121 ----- 1.005 1.052 1.473 -0.040 RESID 31 (A): 0.205 ----- -2.776 -1.875 -1.948 0.456 RESID 32 (F): -3.501 ----- 0.070 1.525 -1.687 -1.069 RESID 33 (S): -3.681 ----- -1.241 -1.162 -0.847 -0.531 RESID 34 (P): ----- ----- 0.066 0.401 -0.995 ----- RESID 35 (E): -0.861 ----- -1.290 -0.797 -0.200 -0.218 RESID 36 (V): -2.615 ----- -0.826 -1.568 -1.070 0.196 RESID 37 (I): -0.890 ----- 0.392 0.159 -1.533 -0.118 RESID 38 (P): ----- ----- 1.116 -1.005 -1.952 ----- RESID 39 (M): -0.246 ----- -0.969 -0.329 -0.905 -0.511 RESID 40 (F): -0.071 ----- 1.510 -0.466 -1.311 -0.268 RESID 41 (S): -1.351 ----- -0.772 0.566 ----- 0.199 RESID 42 (A): -2.844 ----- 0.043 -0.298 -1.155 0.131 RESID 44 (S): -1.008 ----- 0.606 -0.208 0.204 -0.504 RESID 45 (E): 2.639 ----- 0.838 0.385 -0.796 -0.235 RESID 46 (G): 4.937 ----- 0.398 0.230 ----- 0.604 RESID 47 (A): -4.276 ----- 1.205 0.724 -0.047 -0.030 RESID 48 (T): -6.069 ----- 0.028 0.063 0.190 0.751 RESID 49 (P): ----- ----- -1.641 0.560 -1.902 ----- RESID 50 (Q): -0.854 ----- 1.115 0.527 -0.251 0.245 RESID 51 (D): 0.487 ----- -0.787 0.026 0.124 0.317 RESID 52 (L): 0.424 ----- -0.038 -0.417 -2.304 -0.280 RESID 53 (N): 0.917 ----- 0.583 -0.112 -1.650 0.219 RESID 54 (T): 2.081 ----- 0.330 -0.039 -0.970 0.356 RESID 55 (M): -0.077 ----- 0.747 1.385 -0.033 -0.047 RESID 56 (L): 0.527 ----- -0.475 -0.614 -1.296 0.522 RESID 57 (N): -2.121 ----- -1.063 -1.236 -0.479 -0.303 RESID 58 (T): -3.794 ----- -0.747 -1.899 -0.154 -0.262 RESID 59 (V): 5.641 ----- -0.762 2.285 -1.101 -0.124 RESID 60 (G): 2.717 ----- -0.804 -2.296 ----- 0.724 RESID 61 (G): 0.635 ----- -1.409 -0.831 ----- -0.056 RESID 62 (H): -3.879 ----- ----- 0.673 -0.256 0.669 RESID 63 (Q): -4.812 ----- 1.791 0.632 -0.917 0.236 RESID 64 (A): -0.554 ----- 2.013 -0.392 -1.092 0.051 RESID 65 (A): 1.153 ----- 0.050 -0.382 -0.940 0.139 RESID 66 (M): -2.559 ----- 1.092 -2.098 -2.329 -0.157 RESID 67 (Q): 2.170 ----- -0.287 -0.434 -1.451 -0.044 RESID 68 (M): 0.741 ----- 0.630 -1.048 -0.904 -0.172 RESID 69 (L): 3.377 ----- -0.351 0.541 -0.542 -0.118 RESID 70 (K): -0.796 ----- 0.280 -0.730 -1.501 -0.053 RESID 71 (E): 0.917 ----- 0.202 -0.290 -1.191 0.194 RESID 72 (T): 0.613 ----- -0.416 -0.409 -0.634 0.088 RESID 73 (I): 0.092 ----- -0.864 -0.376 -0.852 -0.328 RESID 74 (N): -0.776 ----- 0.917 -0.520 -0.769 -0.445 RESID 75 (E): 1.301 ----- 0.757 -0.285 -1.011 -0.004 RESID 76 (E): 1.587 ----- 0.837 -0.713 -2.320 -0.046 RESID 77 (A): 2.848 ----- -0.295 -0.544 -1.459 0.269 RESID 78 (A): -1.058 ----- 2.083 -0.507 -1.488 -0.236 RESID 79 (E): 1.738 ----- 0.144 -0.723 -1.702 0.095 RESID 80 (W): -0.810 ----- 1.594 0.392 -0.820 -0.346 RESID 81 (D): 1.562 ----- 0.055 -0.145 -0.990 0.021 RESID 82 (R): 1.435 ----- 0.000 0.102 -0.668 0.435 RESID 83 (L): -1.207 ----- -0.831 -1.811 -0.882 -0.217 RESID 84 (H): 2.044 ----- ----- 0.195 -3.276 -0.248 RESID 85 (P): ----- ----- 0.231 -0.011 -1.375 ----- RESID 86 (V): -0.926 ----- -0.039 -1.849 -0.368 -0.173 RESID 87 (H): 1.114 ----- ----- 0.004 -2.318 0.053 RESID 88 (A): -1.292 ----- -0.807 -0.533 -0.190 -0.192 RESID 89 (G): 0.887 ----- -1.566 -0.172 ----- 0.779 RESID 90 (P): ----- ----- 0.820 -0.121 -1.278 ----- RESID 91 (I): 0.756 ----- -0.519 0.827 0.059 0.099 RESID 92 (A): 0.189 ----- -1.794 -1.066 -1.510 -0.680 RESID 93 (P): ----- ----- 0.921 -1.025 -1.238 ----- RESID 94 (G): 8.034 ----- 0.510 0.004 ----- 0.382 RESID 95 (Q): 1.329 ----- 0.423 -0.371 -2.636 -0.089 RESID 96 (M): 1.092 ----- 0.842 -0.327 -1.214 0.041 RESID 97 (R): -2.924 ----- -0.868 -1.606 -1.909 0.056 RESID 98 (E): -2.060 ----- -0.554 -1.364 -0.920 -0.068 RESID 99 (P): ----- ----- 0.766 0.080 ----- ----- RESID 100 (R): 1.364 ----- 0.055 -2.779 -2.531 1.140 RESID 101 (G): 8.679 ----- 0.027 0.454 ----- 2.347 RESID 102 (S): -0.826 ----- 0.715 -1.482 -1.408 0.568 RESID 103 (D): 0.147 ----- 1.946 -0.681 0.193 -0.139 RESID 104 (I): 7.072 ----- -3.805 1.295 -1.712 -0.082 RESID 105 (A): -5.708 ----- -0.328 -1.551 -1.554 -0.654 RESID 106 (G): -4.318 ----- -1.765 -0.818 ----- -0.365 RESID 107 (T): -1.844 ----- 1.434 -1.363 -0.879 0.163 RESID 108 (T): -8.982 ----- 0.191 -1.817 -0.751 -0.474 RESID 109 (S): -3.075 ----- 0.974 -2.871 0.793 -0.719 RESID 110 (T): -0.814 ----- 0.286 -0.979 -0.316 0.632 RESID 111 (L): -0.980 ----- -0.531 -1.389 -1.328 -0.061 RESID 112 (Q): -0.541 ----- 0.983 0.085 -0.790 -0.544 RESID 113 (E): 1.502 ----- -1.335 -0.501 -0.652 -0.042 RESID 114 (Q): -1.395 ----- -0.533 0.197 -1.965 -0.271 RESID 115 (I): -1.668 ----- 1.381 0.272 -0.476 -0.061 RESID 116 (G): 3.316 ----- 0.412 -0.083 ----- -0.010 RESID 117 (W): 0.647 ----- 0.330 3.327 -2.841 0.461 RESID 118 (M): -1.037 ----- 0.189 0.493 0.855 0.150 RESID 119 (T): -2.433 ----- -1.199 -0.790 -0.017 0.011 RESID 120 (H): 0.730 ----- ----- -0.289 -3.171 -0.558 RESID 121 (N): -0.966 ----- -0.987 -2.661 0.030 -0.338 RESID 123 (P): ----- ----- 1.525 0.426 -0.464 ----- RESID 124 (I): 0.853 ----- 1.518 1.520 -0.801 -0.440 RESID 125 (P): ----- ----- -0.282 0.255 -2.132 ----- RESID 126 (V): -2.067 ----- -0.520 -0.518 -0.712 0.875 RESID 127 (G): -2.341 ----- -0.804 -0.472 ----- -0.779 RESID 128 (E): -0.388 ----- 0.775 -1.165 -1.053 -0.078 RESID 129 (I): 1.439 ----- -1.151 -0.158 -0.532 0.062 RESID 130 (Y): -2.282 ----- 1.148 -4.674 -1.960 -0.472 RESID 131 (K): -2.667 ----- -0.841 0.255 -1.115 0.079 RESID 132 (R): -1.587 ----- 0.452 -0.114 -1.608 -0.341 RESID 133 (W): 3.606 ----- -0.552 -0.846 -0.148 0.295 RESID 134 (I): -0.377 ----- -0.081 -0.838 -0.583 0.431 RESID 135 (I): 1.519 ----- 0.355 0.354 -1.118 0.580 RESID 136 (L): 1.983 ----- 1.812 0.307 -1.109 -0.035 RESID 137 (G): 1.523 ----- -0.604 -0.062 ----- 0.095 RESID 138 (L): 0.749 ----- 0.242 -0.271 -0.540 1.044 RESID 139 (N): 0.251 ----- 0.361 -0.273 -0.000 0.227 RESID 140 (K): -0.916 ----- -0.166 0.196 -0.793 -0.064 RESID 141 (I): 0.929 ----- -0.062 -0.504 -0.868 -0.118 RESID 142 (V): 0.190 ----- 1.184 -0.743 -0.855 0.224 RESID 143 (R): 0.797 ----- -0.148 -0.115 -1.073 -0.533 RESID 144 (M): 0.628 ----- 0.000 -1.159 -1.810 0.188 RESID 145 (Y): -3.753 ----- 2.538 0.919 0.548 0.054 RESID 146 (S): -4.104 ----- ----- 0.617 -1.674 0.056 RESID 147 (P): ----- ----- 0.295 -0.357 -0.113 ----- RESID 148 (T): -0.996 ----- 0.692 -1.142 -0.297 0.151 RESID 149 (S): 3.481 ----- 2.755 -0.953 -1.143 -0.240 RESID 150 (I): 1.559 ----- 0.420 -0.761 -0.163 -0.103 RESID 151 (L): -0.822 ----- 0.348 -1.197 -1.275 -0.515 RESID 152 (D): 2.368 ----- -0.236 0.940 0.791 -0.630 RESID 153 (I): -0.851 ----- -1.462 -1.278 -1.178 -0.148 RESID 154 (R): -2.282 ----- 0.623 -0.346 -1.137 0.219 RESID 155 (Q): 2.625 ----- 1.691 -0.367 -2.820 0.040 RESID 156 (G): 4.155 ----- -1.561 1.581 ----- 1.265 RESID 157 (P): ----- ----- -0.452 0.561 -2.445 ----- RESID 158 (K): -1.215 ----- -0.243 -1.530 -1.799 0.538 RESID 159 (E): 4.462 ----- -0.231 -0.542 0.773 -0.639 RESID 160 (P): ----- ----- 0.484 -0.187 -0.576 ----- RESID 161 (F): 3.399 ----- -0.114 0.130 -1.312 0.227 RESID 162 (R): -1.406 ----- 0.118 0.147 -0.036 0.488 RESID 163 (D): -1.579 ----- 0.129 -0.211 -1.241 -0.862 RESID 164 (Y): 2.573 ----- -1.101 -2.468 -0.789 -0.071 RESID 165 (V): 1.437 ----- -0.224 -1.062 -0.325 0.180 RESID 166 (D): -1.462 ----- 0.008 -0.264 0.176 -0.372 RESID 167 (R): -0.709 ----- 0.562 -0.030 -0.471 -0.088 RESID 168 (F): 4.303 ----- 0.042 -0.110 -0.341 0.386 RESID 169 (Y): -3.200 ----- 1.522 0.722 -1.933 -0.256 RESID 170 (K): 1.510 ----- 0.392 0.157 -0.525 -0.168 RESID 171 (T): -0.056 ----- -0.322 -0.845 -1.001 -0.225 RESID 172 (L): 0.947 ----- -0.301 -0.640 -0.342 -0.151 RESID 173 (R): -2.756 ----- 0.074 -0.432 -0.648 -0.116 RESID 174 (A): 2.553 ----- 1.122 0.925 -1.212 0.186 RESID 175 (E): -0.338 ----- ----- 1.079 -1.375 0.476 RESID 176 (Q): ----- ----- 1.426 0.608 -0.064 ----- RESID 177 (A): -3.967 ----- 2.264 1.204 -2.319 -0.196 RESID 178 (S): -0.303 ----- -1.638 -0.554 -1.208 -0.200 RESID 179 (Q): -2.081 ----- ----- -2.152 -0.062 -0.525 RESID 182 (K): ----- ----- -1.852 ----- ----- ----- RESID 183 (N): 0.933 ----- -1.606 -2.561 -0.163 0.068 RESID 184 (A): 1.989 ----- -1.201 -1.743 -0.106 0.403 RESID 185 (A): 1.180 ----- -0.729 -2.485 -0.839 0.314 RESID 186 (T): 1.308 ----- -0.900 -2.070 -0.535 0.112 RESID 187 (E): 1.867 ----- 0.496 0.394 -1.857 0.469 RESID 188 (T): -0.466 ----- 0.768 0.994 -1.607 -0.524 RESID 189 (L): -1.436 ----- -0.653 -0.590 -0.201 -0.148 RESID 190 (L): 0.053 ----- 2.633 -0.464 -0.504 -0.114 RESID 191 (V): 2.208 ----- -1.577 0.092 -0.510 -0.106 RESID 192 (Q): -2.727 ----- 0.440 -0.208 -0.698 -0.649 RESID 193 (N): 0.372 ----- 0.873 -0.766 -2.109 -0.544 RESID 194 (A): 2.269 ----- -1.295 -0.690 -1.717 -0.289 RESID 195 (N): 0.055 ----- -2.322 -0.918 -2.357 0.666 RESID 196 (P): ----- ----- 0.680 -0.076 -0.585 ----- RESID 197 (D): -0.623 ----- 0.920 0.459 -0.420 -0.878 RESID 198 (C): -2.739 ----- 0.245 2.158 -0.490 -0.547 RESID 199 (K): 1.090 ----- -0.532 0.769 -0.858 0.890 RESID 200 (T): -1.610 ----- -0.145 -0.268 -0.313 -0.058 RESID 201 (I): 1.919 ----- 0.163 -0.190 -0.609 -0.389 RESID 202 (L): -1.213 ----- 1.599 -0.620 -0.462 -0.092 RESID 203 (K): 0.023 ----- 1.383 0.972 -1.459 -0.052 RESID 204 (A): -0.478 ----- 1.220 1.196 -1.737 -0.338 RESID 205 (L): -1.426 ----- 0.657 1.825 -1.338 0.131 RESID 206 (G): -2.520 ----- -3.261 -0.227 ----- -1.065 RESID 207 (P): ----- ----- 0.494 -0.927 -1.164 ----- RESID 208 (G): 3.207 ----- 0.588 0.754 ----- 0.573 RESID 209 (A): -1.087 ----- -0.366 -0.452 -0.672 -0.628 RESID 210 (T): -1.867 ----- -0.424 -0.589 0.300 0.402 RESID 211 (L): -0.596 ----- -0.003 -0.879 -1.591 0.054 RESID 212 (E): -1.249 ----- 0.852 0.176 -1.033 -0.229 RESID 213 (E): 0.843 ----- 1.307 -0.232 -0.793 0.128 RESID 214 (M): 1.343 ----- -1.014 0.091 -0.471 0.006 RESID 215 (M): -2.065 ----- 1.532 0.479 -0.249 0.265 RESID 216 (T): 1.858 ----- -0.516 -0.623 -0.546 0.228 RESID 217 (A): -1.433 ----- 0.970 -0.013 -0.559 -0.332 RESID 218 (C): -4.960 ----- 1.655 1.492 -0.469 -0.373 RESID 219 (Q): 1.064 ----- 0.170 0.587 -1.246 0.042 RESID 220 (G): -3.203 ----- 0.713 -0.472 ----- -0.099 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 196 Average Difference: 0.096 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 206 Average Difference: -0.069 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 214 Average Difference: 0.334 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 196 Average Difference: 0.942 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 196 Average Difference: 0.008 +/- 0.438 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.198 4.593 RESID 2 (I): C 175.063 175.063 174.687 0.376 RESID 2 (I): CA 60.065 60.065 59.818 0.247 RESID 2 (I): CB 36.867 36.867 41.176 -4.309 RESID 2 (I): H 8.831 8.831 8.041 0.790 RESID 3 (V): N 123.354 123.354 123.566 -0.212 RESID 3 (V): C 173.617 173.617 173.984 -0.367 RESID 3 (V): CA 58.823 58.823 60.599 -1.776 RESID 3 (V): CB 34.329 34.329 36.556 -2.228 RESID 3 (V): H 8.860 8.860 9.046 -0.186 RESID 4 (Q): N 122.481 122.481 121.518 0.963 RESID 4 (Q): C 176.888 176.888 175.467 1.421 RESID 4 (Q): CA 54.550 54.550 54.185 0.365 RESID 4 (Q): CB 29.830 29.830 30.171 -0.341 RESID 4 (Q): H 8.296 8.296 8.455 -0.159 RESID 5 (N): N 124.947 124.947 121.344 3.603 RESID 5 (N): C 177.119 177.119 177.092 0.027 RESID 5 (N): CA 50.735 50.735 53.427 -2.692 RESID 5 (N): CB 38.044 38.044 39.012 -0.968 RESID 5 (N): H 8.826 8.826 8.864 -0.038 RESID 6 (L): N 119.183 119.183 122.724 -3.541 RESID 6 (L): C 178.117 178.117 176.773 1.344 RESID 6 (L): CA 56.988 56.988 57.217 -0.229 RESID 6 (L): CB 40.486 40.486 42.021 -1.535 RESID 6 (L): H 8.105 8.105 8.553 -0.448 RESID 7 (Q): N 116.388 116.388 117.986 -1.598 RESID 7 (Q): C 176.227 176.227 176.302 -0.075 RESID 7 (Q): CA 55.791 55.791 55.449 0.342 RESID 7 (Q): CB 27.704 27.704 28.047 -0.343 RESID 7 (Q): H 7.501 7.501 7.938 -0.437 RESID 8 (G): N 108.183 108.183 107.384 0.799 RESID 8 (G): C 174.173 174.173 174.112 0.061 RESID 8 (G): CA 45.064 45.064 45.111 -0.047 RESID 8 (G): H 8.026 8.026 7.568 0.458 RESID 9 (Q): N 120.487 120.487 119.365 1.122 RESID 9 (Q): C 175.131 175.131 175.630 -0.499 RESID 9 (Q): CA 53.886 53.886 54.843 -0.957 RESID 9 (Q): CB 28.735 28.735 29.201 -0.466 RESID 9 (Q): H 7.851 7.851 8.112 -0.261 RESID 10 (M): N 121.210 121.210 122.710 -1.500 RESID 10 (M): C 175.932 175.932 176.558 -0.626 RESID 10 (M): CA 53.785 53.785 54.190 -0.405 RESID 10 (M): CB 30.347 30.347 31.213 -0.866 RESID 10 (M): H 8.400 8.400 8.594 -0.194 RESID 11 (V): N 120.416 120.416 117.010 3.406 RESID 11 (V): C 174.205 174.205 174.166 0.039 RESID 11 (V): CA 59.235 59.235 58.251 0.984 RESID 11 (V): CB 34.596 34.596 34.825 -0.229 RESID 11 (V): H 9.040 9.040 9.019 0.021 RESID 12 (H): N 121.909 121.909 119.177 2.732 RESID 12 (H): CA 56.870 56.870 54.151 2.719 RESID 12 (H): CB 31.668 31.668 30.301 1.367 RESID 12 (H): H 8.642 8.642 8.082 0.560 RESID 13 (Q): N 126.082 126.082 123.914 2.168 RESID 13 (Q): C 173.720 173.720 174.655 -0.935 RESID 13 (Q): CA 53.626 53.626 54.123 -0.497 RESID 13 (Q): CB 31.475 31.475 30.212 1.263 RESID 13 (Q): H 7.896 7.896 8.202 -0.306 RESID 14 (A): N 125.781 125.781 127.536 -1.755 RESID 14 (A): C 178.131 178.131 177.618 0.513 RESID 14 (A): CA 51.739 51.739 52.266 -0.527 RESID 14 (A): CB 18.009 18.009 19.651 -1.642 RESID 14 (A): H 8.247 8.247 8.506 -0.259 RESID 15 (I): N 121.877 121.877 121.284 0.593 RESID 15 (I): C 174.650 174.650 175.531 -0.881 RESID 15 (I): CA 61.603 61.603 61.682 -0.079 RESID 15 (I): CB 37.613 37.613 38.894 -1.281 RESID 15 (I): H 8.202 8.202 8.518 -0.316 RESID 16 (S): N 123.697 123.697 124.749 -1.052 RESID 16 (S): C 174.298 174.298 174.043 0.255 RESID 16 (S): CA 55.836 55.836 56.932 -1.096 RESID 16 (S): CB 63.057 63.057 62.878 0.179 RESID 16 (S): H 8.384 8.384 8.550 -0.166 RESID 17 (P): C 178.827 178.827 178.491 0.336 RESID 17 (P): CA 64.869 64.869 65.361 -0.492 RESID 17 (P): CB 31.142 31.142 31.946 -0.804 RESID 18 (R): N 116.504 116.504 116.885 -0.381 RESID 18 (R): C 179.351 179.351 178.513 0.838 RESID 18 (R): CA 58.833 58.833 59.733 -0.900 RESID 18 (R): CB 28.926 28.926 29.701 -0.775 RESID 18 (R): H 7.897 7.897 8.546 -0.649 RESID 19 (T): N 119.908 119.908 118.176 1.732 RESID 19 (T): C 175.817 175.817 176.369 -0.552 RESID 19 (T): CA 65.762 65.762 66.873 -1.111 RESID 19 (T): CB 67.762 67.762 68.357 -0.595 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 123.141 -1.795 RESID 20 (L): C 178.591 178.591 178.330 0.261 RESID 20 (L): CA 57.830 57.830 58.321 -0.491 RESID 20 (L): CB 40.426 40.426 41.813 -1.387 RESID 20 (L): H 7.956 7.956 8.503 -0.547 RESID 21 (N): N 116.331 116.331 117.621 -1.290 RESID 21 (N): C 177.526 177.526 177.659 -0.133 RESID 21 (N): CA 55.679 55.679 56.009 -0.330 RESID 21 (N): CB 37.657 37.657 38.199 -0.542 RESID 21 (N): H 8.517 8.517 8.345 0.172 RESID 22 (A): N 122.526 122.526 123.430 -0.904 RESID 22 (A): CA 54.428 54.428 55.201 -0.773 RESID 22 (A): CB 17.409 17.409 18.131 -0.722 RESID 22 (A): H 7.702 7.702 7.953 -0.251 RESID 23 (W): C 175.906 175.906 177.986 -2.080 RESID 23 (W): CA 58.122 58.122 59.965 -1.843 RESID 23 (W): CB 29.341 29.341 29.983 -0.642 RESID 24 (V): N 118.480 118.480 119.985 -1.505 RESID 24 (V): C 178.306 178.306 177.532 0.774 RESID 24 (V): CA 66.097 66.097 64.703 1.394 RESID 24 (V): CB 30.675 30.675 31.284 -0.609 RESID 24 (V): H 8.221 8.221 8.169 0.052 RESID 25 (K): N 118.035 118.035 120.680 -2.645 RESID 25 (K): C 178.704 178.704 178.695 0.009 RESID 25 (K): CA 58.386 58.386 59.315 -0.929 RESID 25 (K): CB 30.792 30.792 32.355 -1.563 RESID 25 (K): H 7.698 7.698 7.567 0.131 RESID 26 (V): C 177.469 177.469 178.044 -0.575 RESID 26 (V): CA 65.601 65.601 66.721 -1.120 RESID 27 (V): N 120.533 120.533 119.148 1.385 RESID 27 (V): C 179.017 179.017 178.090 0.927 RESID 27 (V): CA 65.302 65.302 66.138 -0.836 RESID 27 (V): CB 29.846 29.846 30.722 -0.876 RESID 27 (V): H 7.246 7.246 7.415 -0.169 RESID 28 (E): N 119.999 119.999 118.743 1.256 RESID 28 (E): C 178.548 178.548 179.323 -0.775 RESID 28 (E): CA 58.829 58.829 59.219 -0.390 RESID 28 (E): CB 28.996 28.996 29.440 -0.444 RESID 28 (E): H 8.163 8.163 7.557 0.606 RESID 29 (E): N 116.358 116.358 118.751 -2.393 RESID 29 (E): C 178.425 178.425 178.543 -0.118 RESID 29 (E): CA 58.042 58.042 57.998 0.044 RESID 29 (E): CB 29.953 29.953 30.153 -0.200 RESID 29 (E): H 8.002 8.002 8.042 -0.040 RESID 30 (K): N 115.943 115.943 120.073 -4.130 RESID 30 (K): C 176.723 176.723 176.018 0.705 RESID 30 (K): CA 54.979 54.979 53.878 1.101 RESID 30 (K): CB 31.428 31.428 30.223 1.205 RESID 30 (K): H 8.310 8.310 8.288 0.022 RESID 31 (A): N 123.665 123.665 123.373 0.292 RESID 31 (A): C 174.015 174.015 176.694 -2.679 RESID 31 (A): CA 52.642 52.642 54.433 -1.791 RESID 31 (A): CB 16.588 16.588 18.482 -1.894 RESID 31 (A): H 7.781 7.781 7.277 0.504 RESID 32 (F): N 113.862 113.862 116.935 -3.073 RESID 32 (F): C 174.661 174.661 174.535 0.126 RESID 32 (F): CA 57.609 57.609 56.022 1.587 RESID 32 (F): CB 36.578 36.578 38.020 -1.442 RESID 32 (F): H 7.179 7.179 8.074 -0.895 RESID 33 (S): N 114.864 114.864 117.761 -2.897 RESID 33 (S): C 173.330 173.330 174.612 -1.282 RESID 33 (S): CA 56.575 56.575 56.295 0.280 RESID 33 (S): CB 62.710 62.710 64.191 -1.481 RESID 33 (S): H 7.105 7.105 7.580 -0.475 RESID 34 (P): C 178.587 178.587 178.014 0.573 RESID 34 (P): CA 65.758 65.758 65.155 0.603 RESID 34 (P): CB 30.853 30.853 31.693 -0.840 RESID 35 (E): N 116.240 116.240 117.708 -1.468 RESID 35 (E): C 177.344 177.344 178.675 -1.331 RESID 35 (E): CA 58.325 58.325 58.668 -0.343 RESID 35 (E): CB 28.896 28.896 28.895 0.001 RESID 35 (E): H 8.506 8.506 7.838 0.668 RESID 36 (V): N 117.206 117.206 119.910 -2.704 RESID 36 (V): C 176.812 176.812 177.725 -0.913 RESID 36 (V): CA 64.643 64.643 66.100 -1.457 RESID 36 (V): CB 30.708 30.708 31.689 -0.981 RESID 36 (V): H 8.179 8.179 7.952 0.227 RESID 37 (I): N 119.576 119.576 120.446 -0.870 RESID 37 (I): C 175.364 175.364 174.949 0.415 RESID 37 (I): CA 67.294 67.294 67.118 0.176 RESID 37 (I): CB 34.031 34.031 35.548 -1.517 RESID 37 (I): H 7.438 7.438 7.521 -0.083 RESID 38 (P): C 180.208 180.208 179.062 1.146 RESID 38 (P): CA 64.991 64.991 65.966 -0.976 RESID 38 (P): CB 29.647 29.647 31.589 -1.942 RESID 39 (M): N 116.413 116.413 116.588 -0.175 RESID 39 (M): C 177.328 177.328 178.325 -0.997 RESID 39 (M): CA 57.774 57.774 57.668 0.106 RESID 39 (M): CB 31.107 31.107 31.747 -0.640 RESID 39 (M): H 7.024 7.024 7.524 -0.500 RESID 40 (F): N 120.989 120.989 120.971 0.018 RESID 40 (F): C 178.739 178.739 177.086 1.653 RESID 40 (F): CA 61.458 61.458 61.691 -0.233 RESID 40 (F): CB 37.571 37.571 38.782 -1.210 RESID 40 (F): H 8.736 8.736 8.949 -0.213 RESID 41 (S): N 114.834 114.834 115.532 -0.698 RESID 41 (S): C 175.784 175.784 176.342 -0.558 RESID 41 (S): CA 61.979 61.979 61.318 0.661 RESID 41 (S): H 8.329 8.329 8.100 0.229 RESID 42 (A): N 122.458 122.458 124.312 -1.854 RESID 42 (A): C 180.324 180.324 180.074 0.250 RESID 42 (A): CA 54.372 54.372 54.582 -0.210 RESID 42 (A): CB 17.418 17.418 18.758 -1.340 RESID 42 (A): H 7.710 7.710 7.522 0.188 RESID 44 (S): N 109.668 109.668 110.234 -0.566 RESID 44 (S): C 174.789 174.789 173.799 0.990 RESID 44 (S): CA 57.032 57.032 57.750 -0.718 RESID 44 (S): CB 62.801 62.801 62.922 -0.121 RESID 44 (S): H 7.079 7.079 7.306 -0.227 RESID 45 (E): N 125.622 125.622 122.607 3.015 RESID 45 (E): C 178.227 178.227 177.039 1.188 RESID 45 (E): CA 57.752 57.752 57.715 0.037 RESID 45 (E): CB 28.288 28.288 29.798 -1.510 RESID 45 (E): H 7.015 7.015 7.019 -0.004 RESID 46 (G): N 115.828 115.828 111.769 4.059 RESID 46 (G): C 174.318 174.318 174.042 0.276 RESID 46 (G): CA 45.438 45.438 45.004 0.434 RESID 46 (G): H 9.212 9.212 8.441 0.771 RESID 47 (A): N 120.284 120.284 124.602 -4.318 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.991 0.708 RESID 47 (A): CB 19.291 19.291 19.333 -0.042 RESID 47 (A): H 7.416 7.416 7.447 -0.031 RESID 48 (T): N 109.449 109.449 115.815 -6.366 RESID 48 (T): C 174.625 174.625 174.512 0.113 RESID 48 (T): CA 59.499 59.499 59.640 -0.141 RESID 48 (T): CB 68.913 68.913 68.657 0.256 RESID 48 (T): H 8.718 8.718 8.059 0.659 RESID 49 (P): C 176.943 176.943 178.469 -1.526 RESID 49 (P): CA 66.751 66.751 66.241 0.510 RESID 49 (P): CB 29.736 29.736 31.558 -1.822 RESID 50 (Q): N 116.424 116.424 117.416 -0.992 RESID 50 (Q): C 178.919 178.919 177.765 1.154 RESID 50 (Q): CA 59.693 59.693 59.023 0.670 RESID 50 (Q): CB 28.084 28.084 28.024 0.060 RESID 50 (Q): H 8.342 8.342 8.227 0.115 RESID 51 (D): N 120.826 120.826 120.591 0.235 RESID 51 (D): C 178.224 178.224 179.057 -0.833 RESID 51 (D): CA 57.228 57.228 57.270 -0.042 RESID 51 (D): CB 40.617 40.617 40.407 0.210 RESID 51 (D): H 7.919 7.919 7.631 0.288 RESID 52 (L): N 120.317 120.317 119.690 0.627 RESID 52 (L): C 178.982 178.982 178.823 0.159 RESID 52 (L): CA 57.690 57.690 58.092 -0.402 RESID 52 (L): CB 39.442 39.442 41.682 -2.240 RESID 52 (L): H 8.039 8.039 8.298 -0.259 RESID 53 (N): N 118.163 118.163 117.410 0.753 RESID 53 (N): C 178.149 178.149 177.415 0.734 RESID 53 (N): CA 56.040 56.040 56.619 -0.579 RESID 53 (N): CB 36.716 36.716 38.896 -2.180 RESID 53 (N): H 8.595 8.595 8.393 0.202 RESID 54 (T): N 120.183 120.183 118.091 2.092 RESID 54 (T): C 177.093 177.093 176.555 0.538 RESID 54 (T): CA 66.747 66.747 66.847 -0.100 RESID 54 (T): CB 67.605 67.605 68.626 -1.021 RESID 54 (T): H 8.362 8.362 8.058 0.304 RESID 55 (M): N 120.374 120.374 119.318 1.056 RESID 55 (M): C 179.477 179.477 178.853 0.624 RESID 55 (M): CA 59.922 59.922 58.049 1.873 RESID 55 (M): CB 32.091 32.091 31.753 0.338 RESID 55 (M): H 7.905 7.905 7.887 0.018 RESID 56 (L): N 121.034 121.034 119.863 1.171 RESID 56 (L): C 178.977 178.977 179.610 -0.633 RESID 56 (L): CA 57.690 57.690 57.462 0.227 RESID 56 (L): CB 40.223 40.223 41.427 -1.204 RESID 56 (L): H 8.525 8.525 8.036 0.489 RESID 57 (N): N 116.447 116.447 117.748 -1.301 RESID 57 (N): C 177.102 177.102 177.873 -0.771 RESID 57 (N): CA 54.773 54.773 55.948 -1.175 RESID 57 (N): CB 37.490 37.490 38.343 -0.853 RESID 57 (N): H 8.375 8.375 8.602 -0.227 RESID 58 (T): N 111.724 111.724 115.404 -3.680 RESID 58 (T): C 174.958 174.958 175.768 -0.810 RESID 58 (T): CA 63.653 63.653 65.776 -2.123 RESID 58 (T): CB 68.986 68.986 69.293 -0.307 RESID 58 (T): H 7.483 7.483 7.776 -0.293 RESID 59 (V): N 120.153 120.153 115.315 4.838 RESID 59 (V): C 175.994 175.994 176.531 -0.537 RESID 59 (V): CA 62.564 62.564 60.476 2.088 RESID 59 (V): CB 30.523 30.523 30.966 -0.443 RESID 59 (V): H 7.307 7.307 7.601 -0.294 RESID 60 (G): N 113.309 113.309 111.019 2.290 RESID 60 (G): C 174.472 174.472 175.205 -0.733 RESID 60 (G): CA 44.892 44.892 47.275 -2.383 RESID 60 (G): H 8.197 8.197 7.485 0.712 RESID 61 (G): N 108.981 108.981 107.935 1.046 RESID 61 (G): C 173.931 173.931 175.326 -1.395 RESID 61 (G): CA 44.938 44.938 45.844 -0.906 RESID 61 (G): H 8.205 8.205 8.253 -0.048 RESID 62 (H): N 119.423 119.423 123.207 -3.784 RESID 62 (H): CA 55.375 55.375 55.608 -0.233 RESID 62 (H): CB 28.338 28.338 27.874 0.464 RESID 62 (H): H 8.249 8.249 7.602 0.647 RESID 63 (Q): N 120.112 120.112 124.274 -4.162 RESID 63 (Q): C 178.619 178.619 176.950 1.669 RESID 63 (Q): CA 60.016 60.016 59.257 0.759 RESID 63 (Q): CB 27.470 27.470 28.612 -1.142 RESID 63 (Q): H 8.312 8.312 7.966 0.346 RESID 64 (A): N 122.070 122.070 123.539 -1.469 RESID 64 (A): C 180.645 180.645 179.041 1.604 RESID 64 (A): CA 54.363 54.363 54.540 -0.177 RESID 64 (A): CB 16.830 16.830 17.939 -1.109 RESID 64 (A): H 8.646 8.646 8.450 0.196 RESID 65 (A): N 122.101 122.101 120.486 1.615 RESID 65 (A): C 179.165 179.165 178.914 0.251 RESID 65 (A): CA 54.323 54.323 54.772 -0.449 RESID 65 (A): CB 17.403 17.403 18.355 -0.952 RESID 65 (A): H 7.938 7.938 7.986 -0.048 RESID 66 (M): N 115.922 115.922 118.957 -3.035 RESID 66 (M): C 179.437 179.437 178.058 1.379 RESID 66 (M): CA 56.210 56.210 59.022 -2.812 RESID 66 (M): CB 29.680 29.680 32.588 -2.908 RESID 66 (M): H 8.328 8.328 8.501 -0.173 RESID 67 (Q): N 120.598 120.598 119.598 1.000 RESID 67 (Q): C 178.374 178.374 178.445 -0.071 RESID 67 (Q): CA 58.420 58.420 59.150 -0.730 RESID 67 (Q): CB 26.882 26.882 28.660 -1.778 RESID 67 (Q): H 8.174 8.174 8.141 0.033 RESID 68 (M): N 119.693 119.693 118.290 1.403 RESID 68 (M): C 179.669 179.669 179.060 0.609 RESID 68 (M): CA 58.406 58.406 57.615 0.791 RESID 68 (M): CB 31.717 31.717 32.034 -0.317 RESID 68 (M): H 7.557 7.557 7.726 -0.169 RESID 69 (L): N 123.248 123.248 119.997 3.251 RESID 69 (L): C 178.454 178.454 178.925 -0.471 RESID 69 (L): CA 58.521 58.521 58.022 0.499 RESID 69 (L): CB 40.712 40.712 41.162 -0.450 RESID 69 (L): H 8.287 8.287 8.476 -0.189 RESID 70 (K): N 119.528 119.528 120.414 -0.886 RESID 70 (K): C 178.891 178.891 178.699 0.192 RESID 70 (K): CA 59.369 59.369 60.354 -0.985 RESID 70 (K): CB 30.800 30.800 32.317 -1.517 RESID 70 (K): H 8.306 8.306 8.391 -0.085 RESID 71 (E): N 119.059 119.059 117.957 1.102 RESID 71 (E): C 179.464 179.464 179.336 0.128 RESID 71 (E): CA 59.103 59.103 59.391 -0.288 RESID 71 (E): CB 28.395 28.395 29.553 -1.159 RESID 71 (E): H 8.163 8.163 7.961 0.202 RESID 72 (T): N 117.976 117.976 117.170 0.806 RESID 72 (T): C 175.916 175.916 176.289 -0.373 RESID 72 (T): CA 66.907 66.907 67.031 -0.124 RESID 72 (T): CB 68.163 68.163 68.485 -0.322 RESID 72 (T): H 7.794 7.794 7.750 0.044 RESID 73 (I): N 122.293 122.293 121.512 0.781 RESID 73 (I): C 176.844 176.844 177.468 -0.624 RESID 73 (I): CA 65.347 65.347 64.982 0.365 RESID 73 (I): CB 37.020 37.020 37.917 -0.897 RESID 73 (I): H 8.260 8.260 8.527 -0.267 RESID 74 (N): N 116.956 116.956 117.724 -0.768 RESID 74 (N): C 178.642 178.642 177.520 1.122 RESID 74 (N): CA 55.588 55.588 56.533 -0.945 RESID 74 (N): CB 37.023 37.023 38.435 -1.412 RESID 74 (N): H 8.165 8.165 8.509 -0.344 RESID 75 (E): N 122.128 122.128 120.144 1.984 RESID 75 (E): C 179.549 179.549 178.905 0.644 RESID 75 (E): CA 58.896 58.896 59.199 -0.303 RESID 75 (E): CB 28.408 28.408 29.288 -0.880 RESID 75 (E): H 7.915 7.915 7.868 0.047 RESID 76 (E): N 120.857 120.857 119.258 1.599 RESID 76 (E): C 179.419 179.419 178.575 0.844 RESID 76 (E): CA 57.647 57.647 58.267 -0.620 RESID 76 (E): CB 26.078 26.078 28.325 -2.247 RESID 76 (E): H 8.090 8.090 8.133 -0.043 RESID 77 (A): N 124.318 124.318 121.303 3.015 RESID 77 (A): C 178.886 178.886 179.577 -0.691 RESID 77 (A): CA 54.437 54.437 54.855 -0.418 RESID 77 (A): CB 16.640 16.640 17.969 -1.329 RESID 77 (A): H 8.246 8.246 7.936 0.310 RESID 78 (A): N 119.667 119.667 120.463 -0.796 RESID 78 (A): C 181.374 181.374 179.230 2.144 RESID 78 (A): CA 54.261 54.261 55.043 -0.782 RESID 78 (A): CB 16.777 16.777 18.207 -1.430 RESID 78 (A): H 7.439 7.439 7.687 -0.248 RESID 79 (E): N 121.472 121.472 119.723 1.749 RESID 79 (E): C 178.435 178.435 178.285 0.150 RESID 79 (E): CA 58.099 58.099 58.845 -0.746 RESID 79 (E): CB 28.086 28.086 29.793 -1.707 RESID 79 (E): H 7.696 7.696 7.597 0.099 RESID 80 (W): N 121.572 121.572 121.939 -0.367 RESID 80 (W): C 179.617 179.617 178.075 1.542 RESID 80 (W): CA 61.361 61.361 60.597 0.764 RESID 80 (W): CB 28.839 28.839 29.597 -0.758 RESID 80 (W): H 8.413 8.413 8.683 -0.270 RESID 81 (D): N 120.002 120.002 119.030 0.972 RESID 81 (D): C 178.558 178.558 178.398 0.160 RESID 81 (D): CA 57.136 57.136 56.861 0.275 RESID 81 (D): CB 38.951 38.951 40.435 -1.484 RESID 81 (D): H 8.161 8.161 8.124 0.037 RESID 82 (R): N 121.010 121.010 118.505 2.505 RESID 82 (R): C 178.218 178.218 178.517 -0.299 RESID 82 (R): CA 58.773 58.773 58.604 0.169 RESID 82 (R): CB 29.605 29.605 30.274 -0.669 RESID 82 (R): H 7.766 7.766 7.398 0.368 RESID 83 (L): N 117.107 117.107 117.373 -0.266 RESID 83 (L): C 176.303 176.303 176.816 -0.513 RESID 83 (L): CA 54.728 54.728 56.483 -1.756 RESID 83 (L): CB 41.570 41.570 42.519 -0.949 RESID 83 (L): H 7.525 7.525 7.749 -0.224 RESID 84 (H): N 117.358 117.358 115.464 1.894 RESID 84 (H): CA 52.667 52.667 52.638 0.029 RESID 84 (H): CB 26.492 26.492 28.644 -2.152 RESID 84 (H): H 7.603 7.603 7.857 -0.254 RESID 85 (P): C 177.121 177.121 176.650 0.471 RESID 85 (P): CA 62.693 62.693 62.496 0.197 RESID 85 (P): CB 30.970 30.970 32.293 -1.323 RESID 86 (V): N 121.059 121.059 123.269 -2.210 RESID 86 (V): C 176.303 176.303 175.536 0.767 RESID 86 (V): CA 61.702 61.702 63.212 -1.510 RESID 86 (V): CB 31.957 31.957 32.289 -0.332 RESID 86 (V): H 8.126 8.126 8.282 -0.156 RESID 87 (H): N 125.415 125.415 125.803 -0.388 RESID 87 (H): CA 55.425 55.425 55.111 0.313 RESID 87 (H): CB 29.192 29.192 30.648 -1.456 RESID 87 (H): H 8.746 8.746 8.523 0.223 RESID 88 (A): N 127.648 127.648 128.357 -0.709 RESID 88 (A): C 177.480 177.480 177.876 -0.396 RESID 88 (A): CA 51.855 51.855 52.568 -0.713 RESID 88 (A): CB 18.400 18.400 19.479 -1.079 RESID 88 (A): H 8.377 8.377 8.464 -0.087 RESID 89 (G): N 109.302 109.302 109.289 0.013 RESID 89 (G): C 171.236 171.236 173.000 -1.764 RESID 89 (G): CA 43.948 43.948 44.046 -0.098 RESID 89 (G): H 7.929 7.929 8.249 -0.320 RESID 90 (P): C 176.953 176.953 176.343 0.610 RESID 90 (P): CA 62.511 62.511 62.440 0.071 RESID 90 (P): CB 31.228 31.228 32.419 -1.191 RESID 91 (I): N 122.181 122.181 122.088 0.093 RESID 91 (I): C 175.776 175.776 176.105 -0.329 RESID 91 (I): CA 59.711 59.711 59.746 -0.035 RESID 91 (I): CB 37.679 37.679 37.866 -0.187 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.573 0.173 RESID 92 (A): C 175.049 175.049 176.952 -1.903 RESID 92 (A): CA 50.054 50.054 50.920 -0.866 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.173 0.992 RESID 93 (P): CA 63.580 63.580 64.474 -0.894 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.733 8.542 RESID 94 (G): C 174.269 174.269 173.878 0.391 RESID 94 (G): CA 44.895 44.895 44.940 -0.045 RESID 94 (G): H 8.610 8.610 8.152 0.458 RESID 95 (Q): N 120.052 120.052 118.487 1.565 RESID 95 (Q): C 175.195 175.195 175.138 0.057 RESID 95 (Q): CA 54.175 54.175 54.228 -0.053 RESID 95 (Q): CB 28.925 28.925 31.250 -2.325 RESID 95 (Q): H 7.785 7.785 7.901 -0.116 RESID 96 (M): N 121.572 121.572 120.479 1.093 RESID 96 (M): C 176.072 176.072 175.421 0.651 RESID 96 (M): CA 54.297 54.297 53.947 0.350 RESID 96 (M): CB 33.491 33.491 34.913 -1.423 RESID 96 (M): H 8.414 8.414 8.385 0.029 RESID 97 (R): N 123.907 123.907 125.888 -1.981 RESID 97 (R): C 174.875 174.875 175.519 -0.644 RESID 97 (R): CA 54.851 54.851 56.371 -1.520 RESID 97 (R): CB 29.102 29.102 30.741 -1.639 RESID 97 (R): H 8.664 8.664 8.468 0.196 RESID 98 (E): N 123.482 123.482 124.080 -0.598 RESID 98 (E): C 174.698 174.698 175.778 -1.080 RESID 98 (E): CA 53.830 53.830 55.273 -1.443 RESID 98 (E): CB 28.870 28.870 29.793 -0.923 RESID 98 (E): H 8.642 8.642 8.849 -0.207 RESID 99 (P): C 177.311 177.311 176.104 1.207 RESID 99 (P): CA 62.255 62.255 61.990 0.265 RESID 100 (R): N 122.208 122.208 121.459 0.749 RESID 100 (R): C 178.541 178.541 178.254 0.287 RESID 100 (R): CA 52.801 52.801 54.902 -2.101 RESID 100 (R): CB 29.642 29.642 32.674 -3.032 RESID 100 (R): H 9.697 9.697 8.753 0.944 RESID 101 (G): N 117.170 117.170 108.718 8.452 RESID 101 (G): C 176.082 176.082 176.039 0.043 RESID 101 (G): CA 48.020 48.020 47.503 0.517 RESID 101 (G): H 11.573 11.573 9.300 2.273 RESID 102 (S): N 115.094 115.094 115.578 -0.484 RESID 102 (S): C 176.937 176.937 175.904 1.033 RESID 102 (S): CA 60.434 60.434 61.262 -0.828 RESID 102 (S): CB 61.273 61.273 62.203 -0.930 RESID 102 (S): H 9.196 9.196 8.421 0.775 RESID 103 (D): N 123.328 123.328 123.740 -0.412 RESID 103 (D): C 179.792 179.792 178.097 1.695 RESID 103 (D): CA 56.436 56.436 57.092 -0.656 RESID 103 (D): CB 40.620 40.620 40.374 0.246 RESID 103 (D): H 7.310 7.310 7.335 -0.025 RESID 104 (I): N 126.102 126.102 119.033 7.069 RESID 104 (I): C 172.720 172.720 176.504 -3.784 RESID 104 (I): CA 65.307 65.307 63.992 1.315 RESID 104 (I): CB 35.733 35.733 37.412 -1.679 RESID 104 (I): H 7.372 7.372 7.427 -0.055 RESID 105 (A): N 112.554 112.554 118.233 -5.679 RESID 105 (A): C 177.247 177.247 177.564 -0.317 RESID 105 (A): CA 50.100 50.100 51.626 -1.526 RESID 105 (A): CB 17.583 17.583 19.123 -1.540 RESID 105 (A): H 6.904 6.904 7.536 -0.632 RESID 106 (G): N 102.538 102.538 106.742 -4.204 RESID 106 (G): C 173.806 173.806 175.457 -1.651 RESID 106 (G): CA 44.927 44.927 45.834 -0.907 RESID 106 (G): H 6.898 6.898 7.336 -0.438 RESID 107 (T): N 113.544 113.544 115.409 -1.865 RESID 107 (T): C 177.016 177.016 175.825 1.191 RESID 107 (T): CA 63.516 63.516 65.189 -1.673 RESID 107 (T): CB 68.163 68.163 68.882 -0.719 RESID 107 (T): H 8.163 8.163 7.831 0.332 RESID 108 (T): N 106.573 106.573 111.861 -5.288 RESID 108 (T): C 173.268 173.268 174.100 -0.832 RESID 108 (T): CA 60.605 60.605 61.602 -0.997 RESID 108 (T): CB 68.841 68.841 69.847 -1.005 RESID 108 (T): H 7.075 7.075 7.622 -0.547 RESID 109 (S): N 112.536 112.536 117.081 -4.545 RESID 109 (S): C 174.094 174.094 173.491 0.603 RESID 109 (S): CA 53.701 53.701 56.733 -3.032 RESID 109 (S): CB 65.895 65.895 65.050 0.845 RESID 109 (S): H 7.060 7.060 7.799 -0.739 RESID 110 (T): N 113.004 113.004 114.699 -1.695 RESID 110 (T): C 175.876 175.876 175.551 0.325 RESID 110 (T): CA 59.162 59.162 60.596 -1.434 RESID 110 (T): CB 70.769 70.769 70.207 0.562 RESID 110 (T): H 8.787 8.787 8.321 0.466 RESID 111 (L): N 122.967 122.967 123.018 -0.051 RESID 111 (L): C 178.174 178.174 178.158 0.016 RESID 111 (L): CA 56.860 56.860 58.053 -1.194 RESID 111 (L): CB 39.984 39.984 41.176 -1.192 RESID 111 (L): H 8.741 8.741 8.514 0.227 RESID 112 (Q): N 116.024 116.024 116.636 -0.612 RESID 112 (Q): C 179.694 179.694 178.801 0.893 RESID 112 (Q): CA 59.104 59.104 59.098 0.006 RESID 112 (Q): CB 26.831 26.831 27.704 -0.873 RESID 112 (Q): H 8.081 8.081 8.712 -0.631 RESID 113 (E): N 121.141 121.141 119.682 1.459 RESID 113 (E): C 177.759 177.759 179.038 -1.279 RESID 113 (E): CA 58.358 58.358 59.295 -0.937 RESID 113 (E): CB 28.283 28.283 29.069 -0.786 RESID 113 (E): H 7.593 7.593 7.669 -0.076 RESID 114 (Q): N 118.198 118.198 119.371 -1.173 RESID 114 (Q): C 178.242 178.242 178.655 -0.413 RESID 114 (Q): CA 59.583 59.583 59.450 0.133 RESID 114 (Q): CB 26.944 26.944 28.950 -2.006 RESID 114 (Q): H 7.933 7.933 8.173 -0.240 RESID 115 (I): N 118.448 118.448 120.038 -1.590 RESID 115 (I): C 179.560 179.560 178.166 1.394 RESID 115 (I): CA 65.155 65.155 64.961 0.194 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.650 -0.082 RESID 116 (G): N 111.302 111.302 108.229 3.073 RESID 116 (G): C 176.050 176.050 175.593 0.457 RESID 116 (G): CA 46.771 46.771 46.824 -0.053 RESID 116 (G): H 8.091 8.091 8.123 -0.032 RESID 117 (W): N 121.876 121.876 121.052 0.824 RESID 117 (W): C 178.942 178.942 178.205 0.737 RESID 117 (W): CA 61.621 61.621 58.735 2.886 RESID 117 (W): CB 26.857 26.857 29.507 -2.650 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.052 -1.524 RESID 118 (M): C 177.384 177.384 177.452 -0.068 RESID 118 (M): CA 59.275 59.275 57.741 1.534 RESID 118 (M): CB 33.959 33.959 32.389 1.570 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 113.262 -8.226 RESID 119 (T): C 173.698 173.698 174.633 -0.935 RESID 119 (T): CA 60.667 60.667 61.236 -0.569 RESID 119 (T): CB 69.513 69.513 69.205 0.308 RESID 119 (T): H 7.840 7.840 7.844 -0.004 RESID 120 (H): N 123.828 123.828 121.527 2.301 RESID 120 (H): CA 56.865 56.865 56.949 -0.084 RESID 120 (H): CB 28.064 28.064 31.045 -2.981 RESID 120 (H): H 7.160 7.160 7.753 -0.593 RESID 121 (N): N 119.862 119.862 120.469 -0.607 RESID 121 (N): C 172.676 172.676 173.918 -1.242 RESID 121 (N): CA 48.832 48.832 51.177 -2.345 RESID 121 (N): CB 39.097 39.097 38.436 0.661 RESID 121 (N): H 7.310 7.310 7.630 -0.320 RESID 123 (P): C 177.534 177.534 176.312 1.222 RESID 123 (P): CA 63.741 63.741 63.290 0.451 RESID 123 (P): CB 31.775 31.775 32.223 -0.448 RESID 124 (I): N 122.925 122.925 122.224 0.701 RESID 124 (I): C 176.283 176.283 174.732 1.551 RESID 124 (I): CA 58.730 58.730 58.189 0.541 RESID 124 (I): CB 37.233 37.233 38.379 -1.145 RESID 124 (I): H 8.174 8.174 8.569 -0.395 RESID 125 (P): C 176.868 176.868 177.379 -0.511 RESID 125 (P): CA 62.385 62.385 62.021 0.364 RESID 125 (P): CB 27.782 27.782 29.781 -1.999 RESID 126 (V): N 116.272 116.272 118.845 -2.573 RESID 126 (V): C 176.584 176.584 177.230 -0.646 RESID 126 (V): CA 65.369 65.369 65.783 -0.414 RESID 126 (V): CB 29.835 29.835 30.744 -0.909 RESID 126 (V): H 8.968 8.968 8.032 0.936 RESID 127 (G): N 106.453 106.453 108.357 -1.904 RESID 127 (G): C 174.703 174.703 175.791 -1.088 RESID 127 (G): CA 46.759 46.759 47.277 -0.518 RESID 127 (G): H 7.649 7.649 8.562 -0.913 RESID 128 (E): N 121.659 121.659 121.890 -0.231 RESID 128 (E): C 179.564 179.564 178.798 0.766 RESID 128 (E): CA 57.803 57.803 59.187 -1.384 RESID 128 (E): CB 28.427 28.427 29.409 -0.982 RESID 128 (E): H 7.491 7.491 7.469 0.022 RESID 129 (I): N 121.519 121.519 119.956 1.563 RESID 129 (I): C 176.160 176.160 177.529 -1.369 RESID 129 (I): CA 64.796 64.796 63.293 1.503 RESID 129 (I): CB 37.048 37.048 36.477 0.571 RESID 129 (I): H 7.994 7.994 8.052 -0.058 RESID 130 (Y): N 117.160 117.160 120.098 -2.938 RESID 130 (Y): C 178.253 178.253 177.349 0.904 RESID 130 (Y): CA 55.169 55.169 60.270 -5.101 RESID 130 (Y): CB 35.832 35.832 37.785 -1.953 RESID 130 (Y): H 7.161 7.161 7.703 -0.542 RESID 131 (K): N 116.788 116.788 119.288 -2.500 RESID 131 (K): C 177.725 177.725 178.915 -1.190 RESID 131 (K): CA 59.987 59.987 59.736 0.251 RESID 131 (K): CB 31.065 31.065 32.124 -1.059 RESID 131 (K): H 7.892 7.892 7.791 0.101 RESID 132 (R): N 118.026 118.026 118.909 -0.883 RESID 132 (R): C 179.174 179.174 178.962 0.212 RESID 132 (R): CA 59.443 59.443 59.591 -0.148 RESID 132 (R): CB 28.352 28.352 29.808 -1.456 RESID 132 (R): H 7.443 7.443 7.827 -0.384 RESID 133 (W): N 122.221 122.221 119.448 2.773 RESID 133 (W): C 178.412 178.412 178.950 -0.538 RESID 133 (W): CA 57.964 57.964 59.003 -1.039 RESID 133 (W): CB 28.473 28.473 28.331 0.142 RESID 133 (W): H 7.838 7.838 7.596 0.242 RESID 134 (I): N 119.651 119.651 120.002 -0.351 RESID 134 (I): C 178.206 178.206 178.268 -0.062 RESID 134 (I): CA 64.967 64.967 65.791 -0.824 RESID 134 (I): CB 36.899 36.899 37.458 -0.559 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.206 1.357 RESID 135 (I): C 178.458 178.458 178.062 0.396 RESID 135 (I): CA 65.746 65.746 65.529 0.217 RESID 135 (I): CB 36.587 36.587 37.650 -1.063 RESID 135 (I): H 8.721 8.721 8.098 0.623 RESID 136 (L): N 122.910 122.910 120.268 2.642 RESID 136 (L): C 180.667 180.667 179.261 1.406 RESID 136 (L): CA 58.362 58.362 58.763 -0.401 RESID 136 (L): CB 40.278 40.278 41.123 -0.845 RESID 136 (L): H 8.195 8.195 8.258 -0.063 RESID 137 (G): N 108.300 108.300 107.309 0.991 RESID 137 (G): C 175.559 175.559 176.270 -0.711 RESID 137 (G): CA 47.114 47.114 47.088 0.026 RESID 137 (G): H 8.104 8.104 8.079 0.025 RESID 138 (L): N 123.101 123.101 123.401 -0.300 RESID 138 (L): C 178.850 178.850 178.445 0.405 RESID 138 (L): CA 57.568 57.568 57.017 0.551 RESID 138 (L): CB 40.986 40.986 40.949 0.037 RESID 138 (L): H 9.333 9.333 8.286 1.047 RESID 139 (N): N 117.852 117.852 118.001 -0.149 RESID 139 (N): C 177.742 177.742 177.583 0.159 RESID 139 (N): CA 56.533 56.533 56.392 0.141 RESID 139 (N): CB 38.540 38.540 38.167 0.373 RESID 139 (N): H 8.600 8.600 8.323 0.277 RESID 140 (K): N 119.693 119.693 120.492 -0.799 RESID 140 (K): C 178.941 178.941 179.090 -0.149 RESID 140 (K): CA 59.532 59.532 59.388 0.144 RESID 140 (K): CB 31.590 31.590 32.363 -0.773 RESID 140 (K): H 7.498 7.498 7.535 -0.037 RESID 141 (I): N 120.496 120.496 119.676 0.820 RESID 141 (I): C 178.242 178.242 177.770 0.472 RESID 141 (I): CA 64.715 64.715 65.250 -0.535 RESID 141 (I): CB 37.361 37.361 38.046 -0.685 RESID 141 (I): H 7.830 7.830 7.868 -0.038 RESID 142 (V): N 118.907 118.907 119.009 -0.102 RESID 142 (V): C 178.837 178.837 177.749 1.088 RESID 142 (V): CA 65.073 65.073 65.522 -0.449 RESID 142 (V): CB 30.815 30.815 31.456 -0.641 RESID 142 (V): H 8.405 8.405 8.227 0.178 RESID 143 (R): N 118.053 118.053 119.415 -1.362 RESID 143 (R): C 177.905 177.905 178.185 -0.280 RESID 143 (R): CA 57.985 57.985 58.215 -0.230 RESID 143 (R): CB 29.022 29.022 29.908 -0.886 RESID 143 (R): H 7.497 7.497 8.118 -0.621 RESID 144 (M): N 117.938 117.938 117.145 0.793 RESID 144 (M): C 177.038 177.038 177.073 -0.035 RESID 144 (M): CA 57.002 57.002 56.503 0.499 RESID 144 (M): CB 31.937 31.937 33.352 -1.415 RESID 144 (M): H 7.794 7.794 7.820 -0.026 RESID 145 (Y): N 117.996 117.996 116.267 1.729 RESID 145 (Y): C 175.823 175.823 174.074 1.749 RESID 145 (Y): CA 58.392 58.392 60.217 -1.825 RESID 145 (Y): CB 38.055 38.055 37.439 0.616 RESID 145 (Y): H 7.957 7.957 8.278 -0.321 RESID 146 (S): N 117.703 117.703 116.606 1.097 RESID 146 (S): CA 55.843 55.843 57.147 -1.304 RESID 146 (S): CB 62.819 62.819 64.476 -1.657 RESID 146 (S): H 7.816 7.816 8.132 -0.316 RESID 147 (P): C 177.307 177.307 175.885 1.422 RESID 147 (P): CA 62.982 62.982 62.705 0.278 RESID 147 (P): CB 31.105 31.105 32.668 -1.563 RESID 148 (T): N 114.189 114.189 111.940 2.249 RESID 148 (T): C 174.384 174.384 173.307 1.077 RESID 148 (T): CA 61.754 61.754 60.622 1.132 RESID 148 (T): CB 69.126 69.126 70.052 -0.926 RESID 148 (T): H 8.243 8.243 8.168 0.075 RESID 149 (S): N 118.039 118.039 115.974 2.065 RESID 149 (S): C 176.049 176.049 174.174 1.875 RESID 149 (S): CA 57.084 57.084 57.812 -0.728 RESID 149 (S): CB 63.773 63.773 65.802 -2.029 RESID 149 (S): H 8.209 8.209 8.198 0.011 RESID 150 (I): N 123.218 123.218 116.721 6.497 RESID 150 (I): C 175.838 175.838 176.804 -0.966 RESID 150 (I): CA 61.409 61.409 62.409 -1.000 RESID 150 (I): CB 37.304 37.304 37.033 0.271 RESID 150 (I): H 8.462 8.462 8.490 -0.028 RESID 151 (L): N 120.025 120.025 121.910 -1.885 RESID 151 (L): C 177.716 177.716 177.589 0.127 RESID 151 (L): CA 56.064 56.064 57.432 -1.368 RESID 151 (L): CB 40.557 40.557 41.779 -1.222 RESID 151 (L): H 7.571 7.571 7.909 -0.338 RESID 152 (D): N 116.908 116.908 116.223 0.685 RESID 152 (D): C 175.895 175.895 175.475 0.420 RESID 152 (D): CA 53.746 53.746 53.488 0.258 RESID 152 (D): CB 41.286 41.286 40.555 0.731 RESID 152 (D): H 7.630 7.630 8.154 -0.524 RESID 153 (I): N 122.319 122.319 123.436 -1.117 RESID 153 (I): C 173.853 173.853 174.857 -1.004 RESID 153 (I): CA 59.638 59.638 61.124 -1.486 RESID 153 (I): CB 34.747 34.747 36.465 -1.718 RESID 153 (I): H 7.403 7.403 7.363 0.040 RESID 154 (R): N 124.387 124.387 126.466 -2.079 RESID 154 (R): C 175.827 175.827 175.143 0.684 RESID 154 (R): CA 53.765 53.765 53.766 -0.001 RESID 154 (R): CB 31.680 31.680 32.586 -0.906 RESID 154 (R): H 8.139 8.139 7.853 0.286 RESID 155 (Q): N 127.249 127.249 125.453 1.796 RESID 155 (Q): C 177.138 177.138 176.290 0.848 RESID 155 (Q): CA 55.402 55.402 56.188 -0.786 RESID 155 (Q): CB 26.369 26.369 29.042 -2.673 RESID 155 (Q): H 7.672 7.672 7.679 -0.007 RESID 156 (G): N 116.938 116.938 113.588 3.350 RESID 156 (G): C 173.487 173.487 174.872 -1.385 RESID 156 (G): CA 44.636 44.636 43.390 1.246 RESID 156 (G): H 9.758 9.758 8.998 0.760 RESID 157 (P): C 177.032 177.032 177.488 -0.456 RESID 157 (P): CA 65.230 65.230 64.691 0.539 RESID 157 (P): CB 29.734 29.734 32.170 -2.437 RESID 158 (K): N 115.461 115.461 117.022 -1.561 RESID 158 (K): C 175.647 175.647 175.826 -0.179 RESID 158 (K): CA 53.583 53.583 55.263 -1.680 RESID 158 (K): CB 31.253 31.253 33.154 -1.901 RESID 158 (K): H 8.450 8.450 8.004 0.446 RESID 159 (E): N 126.095 126.095 121.553 4.542 RESID 159 (E): C 174.613 174.613 174.863 -0.250 RESID 159 (E): CA 53.043 53.043 53.697 -0.654 RESID 159 (E): CB 30.960 30.960 30.323 0.637 RESID 159 (E): H 6.953 6.953 7.572 -0.619 RESID 160 (P): C 177.565 177.565 176.974 0.591 RESID 160 (P): CA 62.981 62.981 63.214 -0.233 RESID 160 (P): CB 31.564 31.564 32.139 -0.575 RESID 161 (F): N 128.287 128.287 124.522 3.765 RESID 161 (F): C 176.802 176.802 177.113 -0.311 RESID 161 (F): CA 62.535 62.535 61.794 0.741 RESID 161 (F): CB 38.448 38.448 39.808 -1.360 RESID 161 (F): H 9.394 9.394 9.112 0.282 RESID 162 (R): N 116.012 116.012 117.292 -1.280 RESID 162 (R): C 177.306 177.306 177.289 0.017 RESID 162 (R): CA 59.309 59.309 59.061 0.248 RESID 162 (R): CB 28.973 28.973 29.016 -0.043 RESID 162 (R): H 8.971 8.971 8.313 0.658 RESID 163 (D): N 119.311 119.311 120.596 -1.285 RESID 163 (D): C 178.200 178.200 177.580 0.620 RESID 163 (D): CA 56.674 56.674 56.644 0.030 RESID 163 (D): CB 39.404 39.404 40.858 -1.454 RESID 163 (D): H 6.904 6.904 7.752 -0.848 RESID 164 (Y): N 124.751 124.751 121.820 2.931 RESID 164 (Y): C 175.827 175.827 177.625 -1.798 RESID 164 (Y): CA 59.022 59.022 60.881 -1.859 RESID 164 (Y): CB 37.334 37.334 38.220 -0.886 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.971 1.480 RESID 165 (V): C 177.809 177.809 177.876 -0.067 RESID 165 (V): CA 65.890 65.890 66.817 -0.927 RESID 165 (V): CB 30.516 30.516 31.058 -0.542 RESID 165 (V): H 8.199 8.199 8.014 0.185 RESID 166 (D): N 117.911 117.911 119.652 -1.741 RESID 166 (D): C 178.810 178.810 178.736 0.074 RESID 166 (D): CA 57.211 57.211 57.370 -0.159 RESID 166 (D): CB 40.419 40.419 40.106 0.313 RESID 166 (D): H 7.436 7.436 7.790 -0.354 RESID 167 (R): N 119.417 119.417 120.341 -0.924 RESID 167 (R): C 178.956 178.956 178.250 0.706 RESID 167 (R): CA 59.500 59.500 58.558 0.942 RESID 167 (R): CB 29.748 29.748 29.661 0.087 RESID 167 (R): H 7.846 7.846 7.987 -0.141 RESID 168 (F): N 124.802 124.802 120.631 4.171 RESID 168 (F): C 177.173 177.173 177.093 0.080 RESID 168 (F): CA 61.738 61.738 62.212 -0.474 RESID 168 (F): CB 38.397 38.397 38.785 -0.388 RESID 168 (F): H 8.937 8.937 8.518 0.418 RESID 169 (Y): N 116.773 116.773 120.101 -3.328 RESID 169 (Y): C 178.933 178.933 177.496 1.437 RESID 169 (Y): CA 62.795 62.795 62.094 0.701 RESID 169 (Y): CB 36.463 36.463 38.511 -2.049 RESID 169 (Y): H 8.588 8.588 8.809 -0.221 RESID 170 (K): N 121.137 121.137 119.536 1.601 RESID 170 (K): C 179.460 179.460 179.019 0.441 RESID 170 (K): CA 59.469 59.469 59.995 -0.526 RESID 170 (K): CB 31.416 31.416 32.334 -0.918 RESID 170 (K): H 8.188 8.188 8.397 -0.209 RESID 171 (T): N 117.164 117.164 116.785 0.379 RESID 171 (T): C 175.757 175.757 176.383 -0.626 RESID 171 (T): CA 65.985 65.985 65.951 0.034 RESID 171 (T): CB 67.866 67.866 68.815 -0.949 RESID 171 (T): H 7.593 7.593 7.881 -0.288 RESID 172 (L): N 122.652 122.652 121.860 0.792 RESID 172 (L): C 178.272 178.272 178.062 0.210 RESID 172 (L): CA 57.093 57.093 57.731 -0.638 RESID 172 (L): CB 41.061 41.061 41.570 -0.509 RESID 172 (L): H 7.822 7.822 7.983 -0.161 RESID 173 (R): N 116.836 116.836 119.069 -2.233 RESID 173 (R): C 177.861 177.861 177.896 -0.035 RESID 173 (R): CA 57.454 57.454 57.920 -0.466 RESID 173 (R): CB 28.836 28.836 29.473 -0.637 RESID 173 (R): H 7.868 7.868 7.925 -0.057 RESID 174 (A): N 122.072 122.072 120.251 1.821 RESID 174 (A): C 178.754 178.754 177.293 1.461 RESID 174 (A): CA 53.140 53.140 52.209 0.931 RESID 174 (A): CB 17.696 17.696 18.943 -1.247 RESID 174 (A): H 7.502 7.502 7.360 0.142 RESID 175 (E): N 118.608 118.608 119.741 -1.133 RESID 175 (E): CA 56.862 56.862 55.291 1.571 RESID 175 (E): CB 29.061 29.061 30.518 -1.457 RESID 175 (E): H 7.891 7.891 7.351 0.540 RESID 176 (Q): C 176.010 176.010 174.642 1.368 RESID 176 (Q): CA 55.871 55.871 55.050 0.821 RESID 176 (Q): CB 27.612 27.612 26.988 0.624 RESID 177 (A): N 123.211 123.211 125.975 -2.764 RESID 177 (A): C 177.935 177.935 175.966 1.969 RESID 177 (A): CA 52.492 52.492 51.070 1.422 RESID 177 (A): CB 18.267 18.267 20.929 -2.662 RESID 177 (A): H 7.910 7.910 7.897 0.013 RESID 178 (S): N 114.405 114.405 114.714 -0.309 RESID 178 (S): C 174.829 174.829 176.161 -1.332 RESID 178 (S): CA 57.818 57.818 57.595 0.223 RESID 178 (S): CB 63.324 63.324 64.088 -0.764 RESID 178 (S): H 8.050 8.050 8.169 -0.119 RESID 179 (Q): N 121.601 121.601 122.920 -1.319 RESID 179 (Q): CA 56.477 56.477 58.635 -2.158 RESID 179 (Q): CB 28.612 28.612 28.522 0.090 RESID 179 (Q): H 8.387 8.387 8.841 -0.454 RESID 182 (K): C 177.038 177.038 178.870 -1.832 RESID 183 (N): N 119.440 119.440 119.033 0.407 RESID 183 (N): C 175.535 175.535 177.404 -1.869 RESID 183 (N): CA 53.510 53.510 56.690 -3.180 RESID 183 (N): CB 38.063 38.063 38.242 -0.179 RESID 183 (N): H 8.361 8.361 8.370 -0.009 RESID 184 (A): N 123.874 123.874 122.619 1.255 RESID 184 (A): C 178.395 178.395 179.274 -0.879 RESID 184 (A): CA 53.252 53.252 54.815 -1.563 RESID 184 (A): CB 18.013 18.013 18.348 -0.335 RESID 184 (A): H 8.113 8.113 7.688 0.425 RESID 185 (A): N 122.374 122.374 121.334 1.040 RESID 185 (A): C 179.011 179.011 179.414 -0.403 RESID 185 (A): CA 52.991 52.991 55.401 -2.409 RESID 185 (A): CB 17.509 17.509 18.421 -0.912 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 113.419 1.449 RESID 186 (T): C 175.524 175.524 176.355 -0.831 RESID 186 (T): CA 64.805 64.805 67.062 -2.257 RESID 186 (T): CB 68.599 68.599 69.029 -0.430 RESID 186 (T): H 8.065 8.065 8.008 0.057 RESID 187 (E): N 120.429 120.429 118.214 2.215 RESID 187 (E): C 177.966 177.966 177.567 0.399 RESID 187 (E): CA 59.121 59.121 58.730 0.391 RESID 187 (E): CB 28.388 28.388 29.898 -1.510 RESID 187 (E): H 8.501 8.501 8.245 0.256 RESID 188 (T): N 113.138 113.138 113.055 0.083 RESID 188 (T): C 176.432 176.432 175.630 0.802 RESID 188 (T): CA 64.518 64.518 63.418 1.100 RESID 188 (T): CB 68.412 68.412 70.361 -1.949 RESID 188 (T): H 7.655 7.655 8.070 -0.415 RESID 189 (L): N 123.675 123.675 124.662 -0.987 RESID 189 (L): C 177.464 177.464 179.056 -1.592 RESID 189 (L): CA 57.020 57.020 58.145 -1.125 RESID 189 (L): CB 41.061 41.061 41.192 -0.131 RESID 189 (L): H 7.774 7.774 8.003 -0.229 RESID 190 (L): N 119.986 119.986 120.827 -0.841 RESID 190 (L): C 180.380 180.380 177.999 2.381 RESID 190 (L): CA 57.020 57.020 57.757 -0.737 RESID 190 (L): CB 40.622 40.622 41.193 -0.571 RESID 190 (L): H 7.555 7.555 7.709 -0.154 RESID 191 (V): N 117.204 117.204 115.506 1.698 RESID 191 (V): C 177.419 177.419 178.704 -1.285 RESID 191 (V): CA 65.633 65.633 65.941 -0.308 RESID 191 (V): CB 30.956 30.956 31.723 -0.767 RESID 191 (V): H 7.362 7.362 7.434 -0.072 RESID 192 (Q): N 117.410 117.410 119.653 -2.243 RESID 192 (Q): C 177.688 177.688 177.112 0.576 RESID 192 (Q): CA 58.390 58.390 59.034 -0.644 RESID 192 (Q): CB 27.993 27.993 28.925 -0.932 RESID 192 (Q): H 7.833 7.833 8.428 -0.595 RESID 193 (N): N 115.828 115.828 115.138 0.690 RESID 193 (N): C 174.885 174.885 173.948 0.937 RESID 193 (N): CA 52.412 52.412 52.954 -0.542 RESID 193 (N): CB 37.762 37.762 39.301 -1.539 RESID 193 (N): H 7.754 7.754 8.357 -0.603 RESID 194 (A): N 124.973 124.973 122.708 2.265 RESID 194 (A): C 175.707 175.707 176.116 -0.409 RESID 194 (A): CA 51.299 51.299 51.979 -0.680 RESID 194 (A): CB 17.899 17.899 19.637 -1.738 RESID 194 (A): H 7.223 7.223 7.515 -0.292 RESID 195 (N): N 119.681 119.681 117.737 1.944 RESID 195 (N): C 172.979 172.979 175.291 -2.312 RESID 195 (N): CA 50.977 50.977 51.707 -0.730 RESID 195 (N): CB 34.826 34.826 37.249 -2.424 RESID 195 (N): H 8.998 8.998 8.250 0.748 RESID 196 (P): C 178.957 178.957 178.119 0.838 RESID 196 (P): CA 66.313 66.313 66.255 0.058 RESID 196 (P): CB 31.188 31.188 31.770 -0.582 RESID 197 (D): N 115.972 115.972 116.909 -0.937 RESID 197 (D): C 179.114 179.114 178.624 0.490 RESID 197 (D): CA 56.882 56.882 56.573 0.309 RESID 197 (D): CB 40.323 40.323 40.356 -0.033 RESID 197 (D): H 7.626 7.626 8.615 -0.989 RESID 198 (C): N 116.920 116.920 119.859 -2.939 RESID 198 (C): C 176.548 176.548 176.084 0.464 RESID 198 (C): CA 63.112 63.112 61.734 1.378 RESID 198 (C): CB 27.065 27.065 28.295 -1.230 RESID 198 (C): H 8.484 8.484 9.143 -0.659 RESID 199 (K): N 122.047 122.047 120.848 1.199 RESID 199 (K): C 178.115 178.115 178.455 -0.340 RESID 199 (K): CA 60.964 60.964 60.078 0.886 RESID 199 (K): CB 31.374 31.374 32.304 -0.930 RESID 199 (K): H 9.403 9.403 8.544 0.859 RESID 200 (T): N 113.368 113.368 112.730 0.638 RESID 200 (T): C 176.421 176.421 176.542 -0.121 RESID 200 (T): CA 66.219 66.219 65.773 0.446 RESID 200 (T): CB 68.305 68.305 68.420 -0.115 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.306 0.116 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.367 -1.195 RESID 202 (L): C 180.658 180.658 178.939 1.719 RESID 202 (L): CA 57.088 57.088 57.713 -0.625 RESID 202 (L): CB 40.987 40.987 41.427 -0.440 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.582 0.782 RESID 203 (K): C 178.347 178.347 177.099 1.248 RESID 203 (K): CA 58.297 58.297 57.950 0.347 RESID 203 (K): CB 30.704 30.704 32.542 -1.838 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.308 -0.799 RESID 204 (A): C 178.811 178.811 177.567 1.244 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.396 -0.320 RESID 205 (L): N 118.566 118.566 120.931 -2.365 RESID 205 (L): C 178.468 178.468 177.598 0.870 RESID 205 (L): CA 55.890 55.890 54.787 1.103 RESID 205 (L): CB 41.396 41.396 43.095 -1.699 RESID 205 (L): H 7.325 7.325 7.196 0.129 RESID 206 (G): N 104.977 104.977 107.977 -3.000 RESID 206 (G): C 171.732 171.732 174.769 -3.037 RESID 206 (G): CA 43.912 43.912 44.477 -0.565 RESID 206 (G): H 7.392 7.392 8.376 -0.984 RESID 207 (P): C 178.103 178.103 177.605 0.498 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.991 2.999 RESID 208 (G): C 174.548 174.548 173.572 0.976 RESID 208 (G): CA 44.911 44.911 44.444 0.467 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 125.367 -1.696 RESID 209 (A): C 177.737 177.737 177.391 0.346 RESID 209 (A): CA 52.003 52.003 52.050 -0.047 RESID 209 (A): CB 18.649 18.649 19.478 -0.829 RESID 209 (A): H 7.060 7.060 7.865 -0.805 RESID 210 (T): N 113.573 113.573 114.370 -0.797 RESID 210 (T): C 175.876 175.876 175.834 0.042 RESID 210 (T): CA 59.969 59.969 61.401 -1.433 RESID 210 (T): CB 70.921 70.921 70.317 0.604 RESID 210 (T): H 8.509 8.509 8.088 0.421 RESID 211 (L): N 122.818 122.818 124.033 -1.215 RESID 211 (L): C 179.156 179.156 178.561 0.595 RESID 211 (L): CA 57.717 57.717 58.535 -0.818 RESID 211 (L): CB 40.094 40.094 41.933 -1.839 RESID 211 (L): H 8.808 8.808 8.759 0.049 RESID 212 (E): N 117.954 117.954 118.773 -0.819 RESID 212 (E): C 179.562 179.562 178.725 0.837 RESID 212 (E): CA 59.912 59.912 59.854 0.058 RESID 212 (E): CB 28.175 28.175 29.328 -1.153 RESID 212 (E): H 8.486 8.486 8.835 -0.349 RESID 213 (E): N 120.923 120.923 119.306 1.617 RESID 213 (E): C 180.145 180.145 179.130 1.015 RESID 213 (E): CA 59.008 59.008 59.292 -0.284 RESID 213 (E): CB 28.702 28.702 29.605 -0.903 RESID 213 (E): H 7.686 7.686 7.589 0.097 RESID 214 (M): N 120.367 120.367 119.087 1.280 RESID 214 (M): C 177.479 177.479 178.364 -0.885 RESID 214 (M): CA 59.799 59.799 59.792 0.007 RESID 214 (M): CB 32.189 32.189 32.670 -0.481 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.245 -1.980 RESID 215 (M): C 179.727 179.727 178.147 1.580 RESID 215 (M): CA 58.940 58.940 58.699 0.241 RESID 215 (M): CB 31.807 31.807 32.038 -0.231 RESID 215 (M): H 8.680 8.680 8.431 0.249 RESID 216 (T): N 117.065 117.065 115.607 1.458 RESID 216 (T): C 176.723 176.723 177.169 -0.446 RESID 216 (T): CA 66.075 66.075 66.486 -0.411 RESID 216 (T): CB 68.120 68.120 68.431 -0.311 RESID 216 (T): H 8.238 8.238 7.978 0.260 RESID 217 (A): N 123.284 123.284 124.537 -1.253 RESID 217 (A): C 179.598 179.598 178.498 1.100 RESID 217 (A): CA 54.428 54.428 54.518 -0.090 RESID 217 (A): CB 18.026 18.026 18.477 -0.451 RESID 217 (A): H 7.900 7.900 8.116 -0.216 RESID 218 (C): N 111.318 111.318 116.339 -5.021 RESID 218 (C): C 175.569 175.569 173.913 1.656 RESID 218 (C): CA 59.945 59.945 58.466 1.479 RESID 218 (C): CB 27.627 27.627 28.297 -0.670 RESID 218 (C): H 7.318 7.318 7.681 -0.363 RESID 219 (Q): N 122.549 122.549 121.447 1.102 RESID 219 (Q): C 176.515 176.515 176.315 0.200 RESID 219 (Q): CA 57.863 57.863 57.269 0.594 RESID 219 (Q): CB 27.685 27.685 28.930 -1.245 RESID 219 (Q): H 7.437 7.437 7.390 0.047 RESID 220 (G): N 110.115 110.115 113.951 -3.836 RESID 220 (G): C 174.546 174.546 174.051 0.495 RESID 220 (G): CA 44.931 44.931 45.423 -0.492 RESID 220 (G): H 8.555 8.555 8.698 -0.143 N HA C CA CB H RESID 3 (V): -0.212 ----- -0.367 -1.776 -2.228 -0.186 RESID 4 (Q): 0.963 ----- 1.421 0.365 -0.341 -0.159 RESID 5 (N): 3.603 ----- 0.027 -2.692 -0.968 -0.038 RESID 6 (L): -3.541 ----- 1.344 -0.229 -1.535 -0.448 RESID 7 (Q): -1.598 ----- -0.075 0.342 -0.343 -0.437 RESID 8 (G): 0.799 ----- 0.061 -0.047 ----- 0.458 RESID 9 (Q): 1.122 ----- -0.499 -0.957 -0.466 -0.261 RESID 10 (M): -1.500 ----- -0.626 -0.405 -0.866 -0.194 RESID 11 (V): 3.406 ----- 0.039 0.984 -0.229 0.021 RESID 12 (H): 2.732 ----- ----- 2.719 1.367 0.560 RESID 13 (Q): 2.168 ----- -0.935 -0.497 1.263 -0.306 RESID 14 (A): -1.755 ----- 0.513 -0.527 -1.642 -0.259 RESID 15 (I): 0.593 ----- -0.881 -0.079 -1.281 -0.316 RESID 16 (S): -1.052 ----- 0.255 -1.096 0.179 -0.166 RESID 17 (P): ----- ----- 0.336 -0.492 -0.804 ----- RESID 18 (R): -0.381 ----- 0.838 -0.900 -0.775 -0.649 RESID 19 (T): 1.732 ----- -0.552 -1.111 -0.595 0.270 RESID 20 (L): -1.795 ----- 0.261 -0.491 -1.387 -0.547 RESID 21 (N): -1.290 ----- -0.133 -0.330 -0.542 0.172 RESID 22 (A): -0.904 ----- ----- -0.773 -0.722 -0.251 RESID 23 (W): ----- ----- -2.080 -1.843 -0.642 ----- RESID 24 (V): -1.505 ----- 0.774 1.394 -0.609 0.052 RESID 25 (K): -2.645 ----- 0.009 -0.929 -1.563 0.131 RESID 26 (V): ----- ----- -0.575 -1.120 ----- ----- RESID 27 (V): 1.385 ----- 0.927 -0.836 -0.876 -0.169 RESID 28 (E): 1.256 ----- -0.775 -0.390 -0.444 0.606 RESID 29 (E): -2.393 ----- -0.118 0.044 -0.200 -0.040 RESID 30 (K): -4.130 ----- 0.705 1.101 1.205 0.022 RESID 31 (A): 0.292 ----- -2.679 -1.791 -1.894 0.504 RESID 32 (F): -3.073 ----- 0.126 1.587 -1.442 -0.895 RESID 33 (S): -2.897 ----- -1.282 0.280 -1.481 -0.475 RESID 34 (P): ----- ----- 0.573 0.603 -0.840 ----- RESID 35 (E): -1.468 ----- -1.331 -0.343 0.001 0.668 RESID 36 (V): -2.704 ----- -0.913 -1.457 -0.981 0.227 RESID 37 (I): -0.870 ----- 0.415 0.176 -1.517 -0.083 RESID 38 (P): ----- ----- 1.146 -0.976 -1.942 ----- RESID 39 (M): -0.175 ----- -0.997 0.106 -0.640 -0.500 RESID 40 (F): 0.018 ----- 1.653 -0.233 -1.210 -0.213 RESID 41 (S): -0.698 ----- -0.558 0.661 ----- 0.229 RESID 42 (A): -1.854 ----- 0.250 -0.210 -1.340 0.188 RESID 44 (S): -0.566 ----- 0.990 -0.718 -0.121 -0.227 RESID 45 (E): 3.015 ----- 1.188 0.037 -1.510 -0.004 RESID 46 (G): 4.059 ----- 0.276 0.434 ----- 0.771 RESID 47 (A): -4.318 ----- 1.205 0.708 -0.042 -0.031 RESID 48 (T): -6.366 ----- 0.113 -0.141 0.256 0.659 RESID 49 (P): ----- ----- -1.526 0.510 -1.822 ----- RESID 50 (Q): -0.992 ----- 1.154 0.670 0.060 0.115 RESID 51 (D): 0.235 ----- -0.833 -0.042 0.210 0.288 RESID 52 (L): 0.627 ----- 0.159 -0.402 -2.240 -0.259 RESID 53 (N): 0.753 ----- 0.734 -0.579 -2.180 0.202 RESID 54 (T): 2.092 ----- 0.538 -0.100 -1.021 0.304 RESID 55 (M): 1.056 ----- 0.624 1.873 0.338 0.018 RESID 56 (L): 1.171 ----- -0.633 0.227 -1.204 0.489 RESID 57 (N): -1.301 ----- -0.771 -1.175 -0.853 -0.227 RESID 58 (T): -3.680 ----- -0.810 -2.123 -0.307 -0.293 RESID 59 (V): 4.838 ----- -0.537 2.088 -0.443 -0.294 RESID 60 (G): 2.290 ----- -0.733 -2.383 ----- 0.712 RESID 61 (G): 1.046 ----- -1.395 -0.906 ----- -0.048 RESID 62 (H): -3.784 ----- ----- -0.233 0.464 0.647 RESID 63 (Q): -4.162 ----- 1.669 0.759 -1.142 0.346 RESID 64 (A): -1.469 ----- 1.604 -0.177 -1.109 0.196 RESID 65 (A): 1.615 ----- 0.251 -0.449 -0.952 -0.048 RESID 66 (M): -3.035 ----- 1.379 -2.812 -2.908 -0.173 RESID 67 (Q): 1.000 ----- -0.071 -0.730 -1.778 0.033 RESID 68 (M): 1.403 ----- 0.609 0.791 -0.317 -0.169 RESID 69 (L): 3.251 ----- -0.471 0.499 -0.450 -0.189 RESID 70 (K): -0.886 ----- 0.192 -0.985 -1.517 -0.085 RESID 71 (E): 1.102 ----- 0.128 -0.288 -1.159 0.202 RESID 72 (T): 0.806 ----- -0.373 -0.124 -0.322 0.044 RESID 73 (I): 0.781 ----- -0.624 0.365 -0.897 -0.267 RESID 74 (N): -0.768 ----- 1.122 -0.945 -1.412 -0.344 RESID 75 (E): 1.984 ----- 0.644 -0.303 -0.880 0.047 RESID 76 (E): 1.599 ----- 0.844 -0.620 -2.247 -0.043 RESID 77 (A): 3.015 ----- -0.691 -0.418 -1.329 0.310 RESID 78 (A): -0.796 ----- 2.144 -0.782 -1.430 -0.248 RESID 79 (E): 1.749 ----- 0.150 -0.746 -1.707 0.099 RESID 80 (W): -0.367 ----- 1.542 0.764 -0.758 -0.270 RESID 81 (D): 0.972 ----- 0.160 0.275 -1.484 0.037 RESID 82 (R): 2.505 ----- -0.299 0.169 -0.669 0.368 RESID 83 (L): -0.266 ----- -0.513 -1.756 -0.949 -0.224 RESID 84 (H): 1.894 ----- ----- 0.029 -2.152 -0.254 RESID 85 (P): ----- ----- 0.471 0.197 -1.323 ----- RESID 86 (V): -2.210 ----- 0.767 -1.510 -0.332 -0.156 RESID 87 (H): -0.388 ----- ----- 0.313 -1.456 0.223 RESID 88 (A): -0.709 ----- -0.396 -0.713 -1.079 -0.087 RESID 89 (G): 0.013 ----- -1.764 -0.098 ----- -0.320 RESID 90 (P): ----- ----- 0.610 0.071 -1.191 ----- RESID 91 (I): 0.093 ----- -0.329 -0.035 -0.187 0.040 RESID 92 (A): 0.173 ----- -1.903 -0.866 -1.450 -0.102 RESID 93 (P): ----- ----- 0.992 -0.894 -1.247 ----- RESID 94 (G): 8.542 ----- 0.391 -0.045 ----- 0.458 RESID 95 (Q): 1.565 ----- 0.057 -0.053 -2.325 -0.116 RESID 96 (M): 1.093 ----- 0.651 0.350 -1.423 0.029 RESID 97 (R): -1.981 ----- -0.644 -1.520 -1.639 0.196 RESID 98 (E): -0.598 ----- -1.080 -1.443 -0.923 -0.207 RESID 99 (P): ----- ----- 1.207 0.265 ----- ----- RESID 100 (R): 0.749 ----- 0.287 -2.101 -3.032 0.944 RESID 101 (G): 8.452 ----- 0.043 0.517 ----- 2.273 RESID 102 (S): -0.484 ----- 1.033 -0.828 -0.930 0.775 RESID 103 (D): -0.412 ----- 1.695 -0.656 0.246 -0.025 RESID 104 (I): 7.069 ----- -3.784 1.315 -1.679 -0.055 RESID 105 (A): -5.679 ----- -0.317 -1.526 -1.540 -0.632 RESID 106 (G): -4.204 ----- -1.651 -0.907 ----- -0.438 RESID 107 (T): -1.865 ----- 1.191 -1.673 -0.719 0.332 RESID 108 (T): -5.288 ----- -0.832 -0.997 -1.005 -0.547 RESID 109 (S): -4.545 ----- 0.603 -3.032 0.845 -0.739 RESID 110 (T): -1.695 ----- 0.325 -1.434 0.562 0.466 RESID 111 (L): -0.051 ----- 0.016 -1.194 -1.192 0.227 RESID 112 (Q): -0.612 ----- 0.893 0.006 -0.873 -0.631 RESID 113 (E): 1.459 ----- -1.279 -0.937 -0.786 -0.076 RESID 114 (Q): -1.173 ----- -0.413 0.133 -2.006 -0.240 RESID 115 (I): -1.590 ----- 1.394 0.194 -0.456 -0.082 RESID 116 (G): 3.073 ----- 0.457 -0.053 ----- -0.032 RESID 117 (W): 0.824 ----- 0.737 2.886 -2.650 0.374 RESID 118 (M): -1.524 ----- -0.068 1.534 1.570 0.150 RESID 119 (T): -8.226 ----- -0.935 -0.569 0.308 -0.004 RESID 120 (H): 2.301 ----- ----- -0.084 -2.981 -0.593 RESID 121 (N): -0.607 ----- -1.242 -2.345 0.661 -0.320 RESID 123 (P): ----- ----- 1.222 0.451 -0.448 ----- RESID 124 (I): 0.701 ----- 1.551 0.541 -1.145 -0.395 RESID 125 (P): ----- ----- -0.511 0.364 -1.999 ----- RESID 126 (V): -2.573 ----- -0.646 -0.414 -0.909 0.936 RESID 127 (G): -1.904 ----- -1.088 -0.518 ----- -0.913 RESID 128 (E): -0.231 ----- 0.766 -1.384 -0.982 0.022 RESID 129 (I): 1.563 ----- -1.369 1.503 0.571 -0.058 RESID 130 (Y): -2.938 ----- 0.904 -5.101 -1.953 -0.542 RESID 131 (K): -2.500 ----- -1.190 0.251 -1.059 0.101 RESID 132 (R): -0.883 ----- 0.212 -0.148 -1.456 -0.384 RESID 133 (W): 2.773 ----- -0.538 -1.039 0.142 0.242 RESID 134 (I): -0.351 ----- -0.062 -0.824 -0.559 0.445 RESID 135 (I): 1.357 ----- 0.396 0.217 -1.063 0.623 RESID 136 (L): 2.642 ----- 1.406 -0.401 -0.845 -0.063 RESID 137 (G): 0.991 ----- -0.711 0.026 ----- 0.025 RESID 138 (L): -0.300 ----- 0.405 0.551 0.037 1.047 RESID 139 (N): -0.149 ----- 0.159 0.141 0.373 0.277 RESID 140 (K): -0.799 ----- -0.149 0.144 -0.773 -0.037 RESID 141 (I): 0.820 ----- 0.472 -0.535 -0.685 -0.038 RESID 142 (V): -0.102 ----- 1.088 -0.449 -0.641 0.178 RESID 143 (R): -1.362 ----- -0.280 -0.230 -0.886 -0.621 RESID 144 (M): 0.793 ----- -0.035 0.499 -1.415 -0.026 RESID 145 (Y): 1.729 ----- 1.749 -1.825 0.616 -0.321 RESID 146 (S): 1.097 ----- ----- -1.304 -1.657 -0.316 RESID 147 (P): ----- ----- 1.422 0.278 -1.563 ----- RESID 148 (T): 2.249 ----- 1.077 1.132 -0.926 0.075 RESID 149 (S): 2.065 ----- 1.875 -0.728 -2.029 0.011 RESID 150 (I): 6.497 ----- -0.966 -1.000 0.271 -0.028 RESID 151 (L): -1.885 ----- 0.127 -1.368 -1.222 -0.338 RESID 152 (D): 0.685 ----- 0.420 0.258 0.731 -0.524 RESID 153 (I): -1.117 ----- -1.004 -1.486 -1.718 0.040 RESID 154 (R): -2.079 ----- 0.684 -0.001 -0.906 0.286 RESID 155 (Q): 1.796 ----- 0.848 -0.786 -2.673 -0.007 RESID 156 (G): 3.350 ----- -1.385 1.246 ----- 0.760 RESID 157 (P): ----- ----- -0.456 0.539 -2.437 ----- RESID 158 (K): -1.561 ----- -0.179 -1.680 -1.901 0.446 RESID 159 (E): 4.542 ----- -0.250 -0.654 0.637 -0.619 RESID 160 (P): ----- ----- 0.591 -0.233 -0.575 ----- RESID 161 (F): 3.765 ----- -0.311 0.741 -1.360 0.282 RESID 162 (R): -1.280 ----- 0.017 0.248 -0.043 0.658 RESID 163 (D): -1.285 ----- 0.620 0.030 -1.454 -0.848 RESID 164 (Y): 2.931 ----- -1.798 -1.859 -0.886 -0.079 RESID 165 (V): 1.480 ----- -0.067 -0.927 -0.542 0.185 RESID 166 (D): -1.741 ----- 0.074 -0.159 0.313 -0.354 RESID 167 (R): -0.924 ----- 0.706 0.942 0.087 -0.141 RESID 168 (F): 4.171 ----- 0.080 -0.474 -0.388 0.418 RESID 169 (Y): -3.328 ----- 1.437 0.701 -2.049 -0.221 RESID 170 (K): 1.601 ----- 0.441 -0.526 -0.918 -0.209 RESID 171 (T): 0.379 ----- -0.626 0.034 -0.949 -0.288 RESID 172 (L): 0.792 ----- 0.210 -0.638 -0.509 -0.161 RESID 173 (R): -2.233 ----- -0.035 -0.466 -0.637 -0.057 RESID 174 (A): 1.821 ----- 1.461 0.931 -1.247 0.142 RESID 175 (E): -1.133 ----- ----- 1.571 -1.457 0.540 RESID 176 (Q): ----- ----- 1.368 0.821 0.624 ----- RESID 177 (A): -2.764 ----- 1.969 1.422 -2.662 0.013 RESID 178 (S): -0.309 ----- -1.332 0.223 -0.764 -0.119 RESID 179 (Q): -1.319 ----- ----- -2.158 0.090 -0.454 RESID 182 (K): ----- ----- -1.832 ----- ----- ----- RESID 183 (N): 0.407 ----- -1.869 -3.180 -0.179 -0.009 RESID 184 (A): 1.255 ----- -0.879 -1.563 -0.335 0.425 RESID 185 (A): 1.040 ----- -0.403 -2.409 -0.912 0.311 RESID 186 (T): 1.449 ----- -0.831 -2.257 -0.430 0.057 RESID 187 (E): 2.215 ----- 0.399 0.391 -1.510 0.256 RESID 188 (T): 0.083 ----- 0.802 1.100 -1.949 -0.415 RESID 189 (L): -0.987 ----- -1.592 -1.125 -0.131 -0.229 RESID 190 (L): -0.841 ----- 2.381 -0.737 -0.571 -0.154 RESID 191 (V): 1.698 ----- -1.285 -0.308 -0.767 -0.072 RESID 192 (Q): -2.243 ----- 0.576 -0.644 -0.932 -0.595 RESID 193 (N): 0.690 ----- 0.937 -0.542 -1.539 -0.603 RESID 194 (A): 2.265 ----- -0.409 -0.680 -1.738 -0.292 RESID 195 (N): 1.944 ----- -2.312 -0.730 -2.424 0.748 RESID 196 (P): ----- ----- 0.838 0.058 -0.582 ----- RESID 197 (D): -0.937 ----- 0.490 0.309 -0.033 -0.989 RESID 198 (C): -2.939 ----- 0.464 1.378 -1.230 -0.659 RESID 199 (K): 1.199 ----- -0.340 0.886 -0.930 0.859 RESID 200 (T): 0.638 ----- -0.121 0.446 -0.115 -0.189 RESID 201 (I): 0.994 ----- 0.116 -0.004 -0.588 -0.342 RESID 202 (L): -1.195 ----- 1.719 -0.625 -0.440 -0.081 RESID 203 (K): 0.782 ----- 1.248 0.347 -1.838 -0.062 RESID 204 (A): -0.799 ----- 1.244 1.204 -1.834 -0.320 RESID 205 (L): -2.365 ----- 0.870 1.103 -1.699 0.129 RESID 206 (G): -3.000 ----- -3.037 -0.565 ----- -0.984 RESID 207 (P): ----- ----- 0.498 -0.901 -1.157 ----- RESID 208 (G): 2.999 ----- 0.976 0.467 ----- 0.369 RESID 209 (A): -1.696 ----- 0.346 -0.047 -0.829 -0.805 RESID 210 (T): -0.797 ----- 0.042 -1.433 0.604 0.421 RESID 211 (L): -1.215 ----- 0.595 -0.818 -1.839 0.049 RESID 212 (E): -0.819 ----- 0.837 0.058 -1.153 -0.349 RESID 213 (E): 1.617 ----- 1.015 -0.284 -0.903 0.097 RESID 214 (M): 1.280 ----- -0.885 0.007 -0.481 0.003 RESID 215 (M): -1.980 ----- 1.580 0.241 -0.231 0.249 RESID 216 (T): 1.458 ----- -0.446 -0.411 -0.311 0.260 RESID 217 (A): -1.253 ----- 1.100 -0.090 -0.451 -0.216 RESID 218 (C): -5.021 ----- 1.656 1.479 -0.670 -0.363 RESID 219 (Q): 1.102 ----- 0.200 0.594 -1.245 0.047 RESID 220 (G): -3.836 ----- 0.495 -0.492 ----- -0.143 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 196 Average Difference: 0.007 +/- 2.439 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 206 Average Difference: -0.092 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 1.083 ppm Count: 214 Average Difference: 0.293 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 196 Average Difference: 0.908 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 196 Average Difference: 0.012 +/- 0.422 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.975 4.816 RESID 2 (I): C 175.063 175.063 174.658 0.405 RESID 2 (I): CA 60.065 60.065 59.727 0.338 RESID 2 (I): CB 36.867 36.867 41.210 -4.343 RESID 2 (I): H 8.831 8.831 7.977 0.854 RESID 3 (V): N 123.354 123.354 123.745 -0.391 RESID 3 (V): C 173.617 173.617 173.900 -0.283 RESID 3 (V): CA 58.823 58.823 60.648 -1.825 RESID 3 (V): CB 34.329 34.329 36.484 -2.155 RESID 3 (V): H 8.860 8.860 8.969 -0.109 RESID 4 (Q): N 122.481 122.481 121.689 0.792 RESID 4 (Q): C 176.888 176.888 175.899 0.989 RESID 4 (Q): CA 54.550 54.550 54.419 0.131 RESID 4 (Q): CB 29.830 29.830 30.664 -0.834 RESID 4 (Q): H 8.296 8.296 8.559 -0.263 RESID 5 (N): N 124.947 124.947 123.971 0.976 RESID 5 (N): C 177.119 177.119 177.089 0.030 RESID 5 (N): CA 50.735 50.735 54.155 -3.420 RESID 5 (N): CB 38.044 38.044 38.940 -0.895 RESID 5 (N): H 8.826 8.826 8.798 0.028 RESID 6 (L): N 119.183 119.183 122.018 -2.835 RESID 6 (L): C 178.117 178.117 176.718 1.399 RESID 6 (L): CA 56.988 56.988 57.253 -0.265 RESID 6 (L): CB 40.486 40.486 41.911 -1.425 RESID 6 (L): H 8.105 8.105 8.566 -0.461 RESID 7 (Q): N 116.388 116.388 117.983 -1.595 RESID 7 (Q): C 176.227 176.227 176.326 -0.099 RESID 7 (Q): CA 55.791 55.791 55.476 0.315 RESID 7 (Q): CB 27.704 27.704 28.073 -0.369 RESID 7 (Q): H 7.501 7.501 7.952 -0.451 RESID 8 (G): N 108.183 108.183 107.467 0.716 RESID 8 (G): C 174.173 174.173 173.941 0.232 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.555 0.471 RESID 9 (Q): N 120.487 120.487 119.446 1.041 RESID 9 (Q): C 175.131 175.131 175.453 -0.322 RESID 9 (Q): CA 53.886 53.886 55.082 -1.196 RESID 9 (Q): CB 28.735 28.735 29.409 -0.673 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.731 -1.521 RESID 10 (M): C 175.932 175.932 175.987 -0.055 RESID 10 (M): CA 53.785 53.785 54.428 -0.643 RESID 10 (M): CB 30.347 30.347 31.040 -0.693 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 124.038 -3.622 RESID 11 (V): C 174.205 174.205 174.258 -0.053 RESID 11 (V): CA 59.235 59.235 58.947 0.288 RESID 11 (V): CB 34.596 34.596 36.233 -1.637 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.179 -1.270 RESID 12 (H): CA 56.870 56.870 56.125 0.745 RESID 12 (H): CB 31.668 31.668 30.733 0.935 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.973 -0.891 RESID 13 (Q): C 173.720 173.720 173.736 -0.016 RESID 13 (Q): CA 53.626 53.626 54.073 -0.447 RESID 13 (Q): CB 31.475 31.475 30.878 0.597 RESID 13 (Q): H 7.896 7.896 7.733 0.163 RESID 14 (A): N 125.781 125.781 128.720 -2.939 RESID 14 (A): C 178.131 178.131 178.012 0.119 RESID 14 (A): CA 51.739 51.739 52.284 -0.545 RESID 14 (A): CB 18.009 18.009 19.596 -1.587 RESID 14 (A): H 8.247 8.247 8.351 -0.104 RESID 15 (I): N 121.877 121.877 122.217 -0.340 RESID 15 (I): C 174.650 174.650 176.508 -1.858 RESID 15 (I): CA 61.603 61.603 61.855 -0.252 RESID 15 (I): CB 37.613 37.613 38.292 -0.679 RESID 15 (I): H 8.202 8.202 8.461 -0.259 RESID 16 (S): N 123.697 123.697 122.461 1.236 RESID 16 (S): C 174.298 174.298 174.299 -0.001 RESID 16 (S): CA 55.836 55.836 56.699 -0.863 RESID 16 (S): CB 63.057 63.057 64.240 -1.183 RESID 16 (S): H 8.384 8.384 8.406 -0.022 RESID 17 (P): C 178.827 178.827 178.202 0.625 RESID 17 (P): CA 64.869 64.869 65.244 -0.375 RESID 17 (P): CB 31.142 31.142 31.857 -0.715 RESID 18 (R): N 116.504 116.504 116.540 -0.036 RESID 18 (R): C 179.351 179.351 178.674 0.677 RESID 18 (R): CA 58.833 58.833 59.021 -0.188 RESID 18 (R): CB 28.926 28.926 29.521 -0.595 RESID 18 (R): H 7.897 7.897 7.642 0.255 RESID 19 (T): N 119.908 119.908 118.782 1.126 RESID 19 (T): C 175.817 175.817 176.560 -0.743 RESID 19 (T): CA 65.762 65.762 66.875 -1.113 RESID 19 (T): CB 67.762 67.762 68.473 -0.711 RESID 19 (T): H 7.618 7.618 7.388 0.230 RESID 20 (L): N 121.346 121.346 121.307 0.039 RESID 20 (L): C 178.591 178.591 178.869 -0.278 RESID 20 (L): CA 57.830 57.830 58.602 -0.772 RESID 20 (L): CB 40.426 40.426 41.693 -1.267 RESID 20 (L): H 7.956 7.956 8.411 -0.455 RESID 21 (N): N 116.331 116.331 117.606 -1.275 RESID 21 (N): C 177.526 177.526 177.635 -0.109 RESID 21 (N): CA 55.679 55.679 56.584 -0.905 RESID 21 (N): CB 37.657 37.657 38.202 -0.545 RESID 21 (N): H 8.517 8.517 8.333 0.184 RESID 22 (A): N 122.526 122.526 123.745 -1.219 RESID 22 (A): CA 54.428 54.428 55.115 -0.687 RESID 22 (A): CB 17.409 17.409 18.125 -0.716 RESID 22 (A): H 7.702 7.702 8.041 -0.339 RESID 23 (W): C 175.906 175.906 178.111 -2.205 RESID 23 (W): CA 58.122 58.122 60.203 -2.082 RESID 23 (W): CB 29.341 29.341 29.886 -0.544 RESID 24 (V): N 118.480 118.480 118.408 0.072 RESID 24 (V): C 178.306 178.306 177.879 0.427 RESID 24 (V): CA 66.097 66.097 66.073 0.024 RESID 24 (V): CB 30.675 30.675 31.219 -0.544 RESID 24 (V): H 8.221 8.221 8.132 0.089 RESID 25 (K): N 118.035 118.035 121.489 -3.454 RESID 25 (K): C 178.704 178.704 178.650 0.054 RESID 25 (K): CA 58.386 58.386 59.416 -1.030 RESID 25 (K): CB 30.792 30.792 32.323 -1.531 RESID 25 (K): H 7.698 7.698 7.517 0.181 RESID 26 (V): C 177.469 177.469 177.816 -0.347 RESID 26 (V): CA 65.601 65.601 66.781 -1.180 RESID 27 (V): N 120.533 120.533 118.871 1.662 RESID 27 (V): C 179.017 179.017 177.761 1.256 RESID 27 (V): CA 65.302 65.302 66.132 -0.830 RESID 27 (V): CB 29.846 29.846 30.753 -0.907 RESID 27 (V): H 7.246 7.246 7.385 -0.139 RESID 28 (E): N 119.999 119.999 118.979 1.020 RESID 28 (E): C 178.548 178.548 179.177 -0.629 RESID 28 (E): CA 58.829 58.829 59.325 -0.496 RESID 28 (E): CB 28.996 28.996 29.535 -0.539 RESID 28 (E): H 8.163 8.163 7.556 0.607 RESID 29 (E): N 116.358 116.358 118.494 -2.136 RESID 29 (E): C 178.425 178.425 178.778 -0.353 RESID 29 (E): CA 58.042 58.042 58.105 -0.063 RESID 29 (E): CB 29.953 29.953 30.299 -0.346 RESID 29 (E): H 8.002 8.002 8.026 -0.024 RESID 30 (K): N 115.943 115.943 120.045 -4.102 RESID 30 (K): C 176.723 176.723 175.730 0.993 RESID 30 (K): CA 54.979 54.979 54.048 0.931 RESID 30 (K): CB 31.428 31.428 29.871 1.557 RESID 30 (K): H 8.310 8.310 8.304 0.006 RESID 31 (A): N 123.665 123.665 123.578 0.087 RESID 31 (A): C 174.015 174.015 177.026 -3.011 RESID 31 (A): CA 52.642 52.642 54.657 -2.015 RESID 31 (A): CB 16.588 16.588 18.308 -1.720 RESID 31 (A): H 7.781 7.781 7.355 0.426 RESID 32 (F): N 113.862 113.862 113.767 0.095 RESID 32 (F): C 174.661 174.661 174.189 0.472 RESID 32 (F): CA 57.609 57.609 54.648 2.961 RESID 32 (F): CB 36.578 36.578 37.884 -1.306 RESID 32 (F): H 7.179 7.179 7.305 -0.126 RESID 33 (S): N 114.864 114.864 120.017 -5.153 RESID 33 (S): C 173.330 173.330 174.485 -1.155 RESID 33 (S): CA 56.575 56.575 56.906 -0.331 RESID 33 (S): CB 62.710 62.710 62.462 0.248 RESID 33 (S): H 7.105 7.105 7.419 -0.314 RESID 34 (P): C 178.587 178.587 178.378 0.209 RESID 34 (P): CA 65.758 65.758 65.411 0.347 RESID 34 (P): CB 30.853 30.853 31.850 -0.997 RESID 35 (E): N 116.240 116.240 115.734 0.506 RESID 35 (E): C 177.344 177.344 178.512 -1.168 RESID 35 (E): CA 58.325 58.325 58.953 -0.628 RESID 35 (E): CB 28.896 28.896 28.576 0.320 RESID 35 (E): H 8.506 8.506 8.763 -0.257 RESID 36 (V): N 117.206 117.206 119.743 -2.537 RESID 36 (V): C 176.812 176.812 177.969 -1.157 RESID 36 (V): CA 64.643 64.643 66.147 -1.504 RESID 36 (V): CB 30.708 30.708 31.232 -0.524 RESID 36 (V): H 8.179 8.179 8.014 0.165 RESID 37 (I): N 119.576 119.576 120.513 -0.937 RESID 37 (I): C 175.364 175.364 174.959 0.405 RESID 37 (I): CA 67.294 67.294 67.265 0.029 RESID 37 (I): CB 34.031 34.031 35.465 -1.434 RESID 37 (I): H 7.438 7.438 7.523 -0.085 RESID 38 (P): C 180.208 180.208 178.863 1.345 RESID 38 (P): CA 64.991 64.991 66.037 -1.046 RESID 38 (P): CB 29.647 29.647 31.406 -1.759 RESID 39 (M): N 116.413 116.413 117.190 -0.777 RESID 39 (M): C 177.328 177.328 178.422 -1.094 RESID 39 (M): CA 57.774 57.774 57.776 -0.002 RESID 39 (M): CB 31.107 31.107 31.851 -0.744 RESID 39 (M): H 7.024 7.024 7.609 -0.585 RESID 40 (F): N 120.989 120.989 121.098 -0.109 RESID 40 (F): C 178.739 178.739 177.301 1.438 RESID 40 (F): CA 61.458 61.458 61.624 -0.166 RESID 40 (F): CB 37.571 37.571 38.804 -1.233 RESID 40 (F): H 8.736 8.736 8.876 -0.140 RESID 41 (S): N 114.834 114.834 114.598 0.236 RESID 41 (S): C 175.784 175.784 175.437 0.347 RESID 41 (S): CA 61.979 61.979 60.842 1.137 RESID 41 (S): H 8.329 8.329 8.003 0.326 RESID 42 (A): N 122.458 122.458 122.747 -0.289 RESID 42 (A): C 180.324 180.324 180.201 0.123 RESID 42 (A): CA 54.372 54.372 54.654 -0.282 RESID 42 (A): CB 17.418 17.418 18.875 -1.456 RESID 42 (A): H 7.710 7.710 7.434 0.276 RESID 44 (S): N 109.668 109.668 109.405 0.263 RESID 44 (S): C 174.789 174.789 174.241 0.548 RESID 44 (S): CA 57.032 57.032 57.085 -0.053 RESID 44 (S): CB 62.801 62.801 63.069 -0.268 RESID 44 (S): H 7.079 7.079 7.277 -0.198 RESID 45 (E): N 125.622 125.622 123.685 1.937 RESID 45 (E): C 178.227 178.227 177.665 0.562 RESID 45 (E): CA 57.752 57.752 57.552 0.200 RESID 45 (E): CB 28.288 28.288 29.530 -1.242 RESID 45 (E): H 7.015 7.015 7.190 -0.175 RESID 46 (G): N 115.828 115.828 112.307 3.521 RESID 46 (G): C 174.318 174.318 173.754 0.564 RESID 46 (G): CA 45.438 45.438 45.260 0.178 RESID 46 (G): H 9.212 9.212 8.576 0.636 RESID 47 (A): N 120.284 120.284 124.921 -4.637 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 52.043 0.656 RESID 47 (A): CB 19.291 19.291 19.458 -0.167 RESID 47 (A): H 7.416 7.416 7.505 -0.089 RESID 48 (T): N 109.449 109.449 116.083 -6.634 RESID 48 (T): C 174.625 174.625 174.738 -0.113 RESID 48 (T): CA 59.499 59.499 60.191 -0.692 RESID 48 (T): CB 68.913 68.913 68.355 0.558 RESID 48 (T): H 8.718 8.718 8.087 0.631 RESID 49 (P): C 176.943 176.943 178.472 -1.529 RESID 49 (P): CA 66.751 66.751 66.329 0.422 RESID 49 (P): CB 29.736 29.736 31.669 -1.933 RESID 50 (Q): N 116.424 116.424 117.342 -0.918 RESID 50 (Q): C 178.919 178.919 177.970 0.949 RESID 50 (Q): CA 59.693 59.693 59.019 0.674 RESID 50 (Q): CB 28.084 28.084 27.985 0.099 RESID 50 (Q): H 8.342 8.342 8.380 -0.038 RESID 51 (D): N 120.826 120.826 120.802 0.024 RESID 51 (D): C 178.224 178.224 179.036 -0.812 RESID 51 (D): CA 57.228 57.228 57.342 -0.114 RESID 51 (D): CB 40.617 40.617 40.473 0.144 RESID 51 (D): H 7.919 7.919 7.726 0.193 RESID 52 (L): N 120.317 120.317 119.918 0.399 RESID 52 (L): C 178.982 178.982 178.988 -0.006 RESID 52 (L): CA 57.690 57.690 58.100 -0.410 RESID 52 (L): CB 39.442 39.442 41.738 -2.296 RESID 52 (L): H 8.039 8.039 8.314 -0.275 RESID 53 (N): N 118.163 118.163 117.439 0.724 RESID 53 (N): C 178.149 178.149 177.631 0.518 RESID 53 (N): CA 56.040 56.040 56.166 -0.126 RESID 53 (N): CB 36.716 36.716 38.480 -1.764 RESID 53 (N): H 8.595 8.595 8.381 0.214 RESID 54 (T): N 120.183 120.183 118.018 2.165 RESID 54 (T): C 177.093 177.093 176.851 0.242 RESID 54 (T): CA 66.747 66.747 66.846 -0.099 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 8.004 0.358 RESID 55 (M): N 120.374 120.374 120.282 0.092 RESID 55 (M): C 179.477 179.477 179.386 0.091 RESID 55 (M): CA 59.922 59.922 59.545 0.377 RESID 55 (M): CB 32.091 32.091 32.535 -0.444 RESID 55 (M): H 7.905 7.905 7.984 -0.079 RESID 56 (L): N 121.034 121.034 120.984 0.050 RESID 56 (L): C 178.977 178.977 179.088 -0.111 RESID 56 (L): CA 57.690 57.690 58.165 -0.475 RESID 56 (L): CB 40.223 40.223 41.410 -1.187 RESID 56 (L): H 8.525 8.525 8.055 0.470 RESID 57 (N): N 116.447 116.447 117.475 -1.028 RESID 57 (N): C 177.102 177.102 177.335 -0.233 RESID 57 (N): CA 54.773 54.773 56.331 -1.558 RESID 57 (N): CB 37.490 37.490 38.659 -1.169 RESID 57 (N): H 8.375 8.375 8.560 -0.185 RESID 58 (T): N 111.724 111.724 115.000 -3.276 RESID 58 (T): C 174.958 174.958 175.926 -0.968 RESID 58 (T): CA 63.653 63.653 65.276 -1.623 RESID 58 (T): CB 68.986 68.986 69.139 -0.153 RESID 58 (T): H 7.483 7.483 7.828 -0.345 RESID 59 (V): N 120.153 120.153 115.095 5.058 RESID 59 (V): C 175.994 175.994 176.984 -0.990 RESID 59 (V): CA 62.564 62.564 60.504 2.060 RESID 59 (V): CB 30.523 30.523 31.790 -1.267 RESID 59 (V): H 7.307 7.307 7.508 -0.201 RESID 60 (G): N 113.309 113.309 110.667 2.642 RESID 60 (G): C 174.472 174.472 175.318 -0.846 RESID 60 (G): CA 44.892 44.892 47.257 -2.365 RESID 60 (G): H 8.197 8.197 7.558 0.639 RESID 61 (G): N 108.981 108.981 108.487 0.494 RESID 61 (G): C 173.931 173.931 175.414 -1.483 RESID 61 (G): CA 44.938 44.938 46.029 -1.091 RESID 61 (G): H 8.205 8.205 8.389 -0.184 RESID 62 (H): N 119.423 119.423 122.257 -2.834 RESID 62 (H): CA 55.375 55.375 56.061 -0.686 RESID 62 (H): CB 28.338 28.338 27.823 0.515 RESID 62 (H): H 8.249 8.249 7.807 0.442 RESID 63 (Q): N 120.112 120.112 125.004 -4.892 RESID 63 (Q): C 178.619 178.619 177.573 1.046 RESID 63 (Q): CA 60.016 60.016 59.692 0.324 RESID 63 (Q): CB 27.470 27.470 28.965 -1.494 RESID 63 (Q): H 8.312 8.312 7.956 0.356 RESID 64 (A): N 122.070 122.070 121.975 0.095 RESID 64 (A): C 180.645 180.645 179.323 1.322 RESID 64 (A): CA 54.363 54.363 54.956 -0.593 RESID 64 (A): CB 16.830 16.830 18.009 -1.179 RESID 64 (A): H 8.646 8.646 8.507 0.139 RESID 65 (A): N 122.101 122.101 121.884 0.217 RESID 65 (A): C 179.165 179.165 179.251 -0.086 RESID 65 (A): CA 54.323 54.323 54.938 -0.615 RESID 65 (A): CB 17.403 17.403 18.472 -1.069 RESID 65 (A): H 7.938 7.938 8.286 -0.348 RESID 66 (M): N 115.922 115.922 118.967 -3.045 RESID 66 (M): C 179.437 179.437 178.060 1.377 RESID 66 (M): CA 56.210 56.210 59.004 -2.794 RESID 66 (M): CB 29.680 29.680 32.578 -2.898 RESID 66 (M): H 8.328 8.328 8.495 -0.167 RESID 67 (Q): N 120.598 120.598 119.335 1.263 RESID 67 (Q): C 178.374 178.374 178.209 0.165 RESID 67 (Q): CA 58.420 58.420 59.203 -0.783 RESID 67 (Q): CB 26.882 26.882 28.826 -1.944 RESID 67 (Q): H 8.174 8.174 8.254 -0.080 RESID 68 (M): N 119.693 119.693 118.700 0.993 RESID 68 (M): C 179.669 179.669 178.936 0.733 RESID 68 (M): CA 58.406 58.406 57.763 0.643 RESID 68 (M): CB 31.717 31.717 31.923 -0.206 RESID 68 (M): H 7.557 7.557 7.749 -0.192 RESID 69 (L): N 123.248 123.248 120.055 3.193 RESID 69 (L): C 178.454 178.454 178.934 -0.480 RESID 69 (L): CA 58.521 58.521 58.025 0.496 RESID 69 (L): CB 40.712 40.712 41.158 -0.446 RESID 69 (L): H 8.287 8.287 8.488 -0.201 RESID 70 (K): N 119.528 119.528 120.211 -0.683 RESID 70 (K): C 178.891 178.891 178.750 0.141 RESID 70 (K): CA 59.369 59.369 60.231 -0.862 RESID 70 (K): CB 30.800 30.800 32.264 -1.464 RESID 70 (K): H 8.306 8.306 8.360 -0.054 RESID 71 (E): N 119.059 119.059 117.770 1.289 RESID 71 (E): C 179.464 179.464 179.353 0.111 RESID 71 (E): CA 59.103 59.103 59.183 -0.080 RESID 71 (E): CB 28.395 28.395 29.218 -0.823 RESID 71 (E): H 8.163 8.163 7.936 0.227 RESID 72 (T): N 117.976 117.976 117.633 0.343 RESID 72 (T): C 175.916 175.916 176.449 -0.533 RESID 72 (T): CA 66.907 66.907 67.312 -0.405 RESID 72 (T): CB 68.163 68.163 68.751 -0.588 RESID 72 (T): H 7.794 7.794 7.731 0.063 RESID 73 (I): N 122.293 122.293 121.358 0.935 RESID 73 (I): C 176.844 176.844 177.586 -0.742 RESID 73 (I): CA 65.347 65.347 66.051 -0.704 RESID 73 (I): CB 37.020 37.020 37.899 -0.879 RESID 73 (I): H 8.260 8.260 8.517 -0.257 RESID 74 (N): N 116.956 116.956 117.647 -0.691 RESID 74 (N): C 178.642 178.642 177.447 1.195 RESID 74 (N): CA 55.588 55.588 56.548 -0.960 RESID 74 (N): CB 37.023 37.023 38.350 -1.327 RESID 74 (N): H 8.165 8.165 8.529 -0.364 RESID 75 (E): N 122.128 122.128 120.021 2.107 RESID 75 (E): C 179.549 179.549 178.777 0.772 RESID 75 (E): CA 58.896 58.896 59.507 -0.611 RESID 75 (E): CB 28.408 28.408 29.459 -1.051 RESID 75 (E): H 7.915 7.915 7.855 0.060 RESID 76 (E): N 120.857 120.857 118.727 2.130 RESID 76 (E): C 179.419 179.419 178.462 0.957 RESID 76 (E): CA 57.647 57.647 58.317 -0.670 RESID 76 (E): CB 26.078 26.078 28.376 -2.298 RESID 76 (E): H 8.090 8.090 8.104 -0.014 RESID 77 (A): N 124.318 124.318 121.292 3.026 RESID 77 (A): C 178.886 178.886 179.584 -0.698 RESID 77 (A): CA 54.437 54.437 54.874 -0.437 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.944 0.302 RESID 78 (A): N 119.667 119.667 120.178 -0.511 RESID 78 (A): C 181.374 181.374 180.252 1.122 RESID 78 (A): CA 54.261 54.261 54.668 -0.407 RESID 78 (A): CB 16.777 16.777 18.251 -1.474 RESID 78 (A): H 7.439 7.439 7.680 -0.241 RESID 79 (E): N 121.472 121.472 119.493 1.979 RESID 79 (E): C 178.435 178.435 178.316 0.119 RESID 79 (E): CA 58.099 58.099 58.982 -0.883 RESID 79 (E): CB 28.086 28.086 29.350 -1.264 RESID 79 (E): H 7.696 7.696 7.735 -0.039 RESID 80 (W): N 121.572 121.572 122.969 -1.397 RESID 80 (W): C 179.617 179.617 177.905 1.712 RESID 80 (W): CA 61.361 61.361 60.777 0.584 RESID 80 (W): CB 28.839 28.839 29.628 -0.789 RESID 80 (W): H 8.413 8.413 8.855 -0.442 RESID 81 (D): N 120.002 120.002 118.955 1.047 RESID 81 (D): C 178.558 178.558 178.368 0.190 RESID 81 (D): CA 57.136 57.136 56.889 0.247 RESID 81 (D): CB 38.951 38.951 40.379 -1.428 RESID 81 (D): H 8.161 8.161 8.176 -0.015 RESID 82 (R): N 121.010 121.010 118.670 2.340 RESID 82 (R): C 178.218 178.218 178.667 -0.449 RESID 82 (R): CA 58.773 58.773 58.269 0.504 RESID 82 (R): CB 29.605 29.605 30.038 -0.433 RESID 82 (R): H 7.766 7.766 7.391 0.375 RESID 83 (L): N 117.107 117.107 117.644 -0.537 RESID 83 (L): C 176.303 176.303 176.747 -0.444 RESID 83 (L): CA 54.728 54.728 56.467 -1.738 RESID 83 (L): CB 41.570 41.570 42.367 -0.797 RESID 83 (L): H 7.525 7.525 7.690 -0.165 RESID 84 (H): N 117.358 117.358 115.659 1.699 RESID 84 (H): CA 52.667 52.667 52.707 -0.040 RESID 84 (H): CB 26.492 26.492 28.698 -2.206 RESID 84 (H): H 7.603 7.603 7.696 -0.093 RESID 85 (P): C 177.121 177.121 176.733 0.388 RESID 85 (P): CA 62.693 62.693 62.469 0.224 RESID 85 (P): CB 30.970 30.970 32.232 -1.262 RESID 86 (V): N 121.059 121.059 120.041 1.018 RESID 86 (V): C 176.303 176.303 175.376 0.927 RESID 86 (V): CA 61.702 61.702 62.635 -0.933 RESID 86 (V): CB 31.957 31.957 32.222 -0.265 RESID 86 (V): H 8.126 8.126 8.255 -0.129 RESID 87 (H): N 125.415 125.415 125.571 -0.156 RESID 87 (H): CA 55.425 55.425 55.578 -0.153 RESID 87 (H): CB 29.192 29.192 30.864 -1.672 RESID 87 (H): H 8.746 8.746 8.474 0.272 RESID 88 (A): N 127.648 127.648 128.138 -0.490 RESID 88 (A): C 177.480 177.480 177.884 -0.404 RESID 88 (A): CA 51.855 51.855 52.545 -0.690 RESID 88 (A): CB 18.400 18.400 19.449 -1.049 RESID 88 (A): H 8.377 8.377 8.482 -0.105 RESID 89 (G): N 109.302 109.302 108.934 0.368 RESID 89 (G): C 171.236 171.236 172.887 -1.651 RESID 89 (G): CA 43.948 43.948 44.085 -0.137 RESID 89 (G): H 7.929 7.929 8.197 -0.268 RESID 90 (P): C 176.953 176.953 176.158 0.795 RESID 90 (P): CA 62.511 62.511 62.611 -0.100 RESID 90 (P): CB 31.228 31.228 32.496 -1.268 RESID 91 (I): N 122.181 122.181 122.075 0.106 RESID 91 (I): C 175.776 175.776 176.125 -0.349 RESID 91 (I): CA 59.711 59.711 59.753 -0.042 RESID 91 (I): CB 37.679 37.679 37.874 -0.195 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.602 0.144 RESID 92 (A): C 175.049 175.049 176.946 -1.897 RESID 92 (A): CA 50.054 50.054 50.920 -0.866 RESID 92 (A): CB 17.059 17.059 18.501 -1.442 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.181 0.984 RESID 93 (P): CA 63.580 63.580 64.455 -0.875 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.682 8.593 RESID 94 (G): C 174.269 174.269 173.979 0.290 RESID 94 (G): CA 44.895 44.895 44.944 -0.049 RESID 94 (G): H 8.610 8.610 8.129 0.481 RESID 95 (Q): N 120.052 120.052 118.550 1.502 RESID 95 (Q): C 175.195 175.195 175.129 0.066 RESID 95 (Q): CA 54.175 54.175 54.352 -0.177 RESID 95 (Q): CB 28.925 28.925 31.475 -2.550 RESID 95 (Q): H 7.785 7.785 7.887 -0.102 RESID 96 (M): N 121.572 121.572 120.208 1.364 RESID 96 (M): C 176.072 176.072 175.429 0.643 RESID 96 (M): CA 54.297 54.297 54.269 0.028 RESID 96 (M): CB 33.491 33.491 35.085 -1.594 RESID 96 (M): H 8.414 8.414 8.398 0.016 RESID 97 (R): N 123.907 123.907 126.880 -2.973 RESID 97 (R): C 174.875 174.875 175.867 -0.992 RESID 97 (R): CA 54.851 54.851 56.578 -1.728 RESID 97 (R): CB 29.102 29.102 31.463 -2.361 RESID 97 (R): H 8.664 8.664 8.579 0.085 RESID 98 (E): N 123.482 123.482 125.015 -1.533 RESID 98 (E): C 174.698 174.698 175.198 -0.500 RESID 98 (E): CA 53.830 53.830 54.860 -1.030 RESID 98 (E): CB 28.870 28.870 29.776 -0.906 RESID 98 (E): H 8.642 8.642 8.736 -0.094 RESID 99 (P): C 177.311 177.311 176.536 0.775 RESID 99 (P): CA 62.255 62.255 62.056 0.199 RESID 100 (R): N 122.208 122.208 120.587 1.621 RESID 100 (R): C 178.541 178.541 178.533 0.008 RESID 100 (R): CA 52.801 52.801 55.181 -2.380 RESID 100 (R): CB 29.642 29.642 31.790 -2.148 RESID 100 (R): H 9.697 9.697 8.673 1.024 RESID 101 (G): N 117.170 117.170 109.269 7.901 RESID 101 (G): C 176.082 176.082 176.091 -0.009 RESID 101 (G): CA 48.020 48.020 47.371 0.649 RESID 101 (G): H 11.573 11.573 9.252 2.321 RESID 102 (S): N 115.094 115.094 115.553 -0.459 RESID 102 (S): C 176.937 176.937 175.816 1.121 RESID 102 (S): CA 60.434 60.434 61.143 -0.709 RESID 102 (S): CB 61.273 61.273 62.278 -1.005 RESID 102 (S): H 9.196 9.196 8.425 0.771 RESID 103 (D): N 123.328 123.328 123.787 -0.459 RESID 103 (D): C 179.792 179.792 178.067 1.725 RESID 103 (D): CA 56.436 56.436 57.041 -0.605 RESID 103 (D): CB 40.620 40.620 40.381 0.239 RESID 103 (D): H 7.310 7.310 7.353 -0.043 RESID 104 (I): N 126.102 126.102 119.023 7.079 RESID 104 (I): C 172.720 172.720 176.515 -3.795 RESID 104 (I): CA 65.307 65.307 64.001 1.306 RESID 104 (I): CB 35.733 35.733 37.436 -1.703 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.247 -5.693 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.632 -1.532 RESID 105 (A): CB 17.583 17.583 19.133 -1.550 RESID 105 (A): H 6.904 6.904 7.550 -0.646 RESID 106 (G): N 102.538 102.538 106.871 -4.333 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.742 -0.815 RESID 106 (G): H 6.898 6.898 7.266 -0.368 RESID 107 (T): N 113.544 113.544 114.901 -1.357 RESID 107 (T): C 177.016 177.016 175.791 1.225 RESID 107 (T): CA 63.516 63.516 64.993 -1.477 RESID 107 (T): CB 68.163 68.163 68.909 -0.746 RESID 107 (T): H 8.163 8.163 7.929 0.234 RESID 108 (T): N 106.573 106.573 111.988 -5.415 RESID 108 (T): C 173.268 173.268 173.975 -0.707 RESID 108 (T): CA 60.605 60.605 61.748 -1.143 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.594 -0.519 RESID 109 (S): N 112.536 112.536 116.142 -3.606 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.688 1.207 RESID 109 (S): H 7.060 7.060 7.917 -0.857 RESID 110 (T): N 113.004 113.004 116.832 -3.828 RESID 110 (T): C 175.876 175.876 175.447 0.429 RESID 110 (T): CA 59.162 59.162 61.642 -2.480 RESID 110 (T): CB 70.769 70.769 70.222 0.547 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.698 -2.731 RESID 111 (L): C 178.174 178.174 178.161 0.013 RESID 111 (L): CA 56.860 56.860 58.241 -1.381 RESID 111 (L): CB 39.984 39.984 41.518 -1.534 RESID 111 (L): H 8.741 8.741 8.601 0.140 RESID 112 (Q): N 116.024 116.024 117.829 -1.805 RESID 112 (Q): C 179.694 179.694 177.922 1.772 RESID 112 (Q): CA 59.104 59.104 59.685 -0.581 RESID 112 (Q): CB 26.831 26.831 27.741 -0.909 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.661 2.480 RESID 113 (E): C 177.759 177.759 179.049 -1.290 RESID 113 (E): CA 58.358 58.358 59.342 -0.984 RESID 113 (E): CB 28.283 28.283 28.675 -0.392 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.599 -1.401 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.374 0.208 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.199 -0.266 RESID 115 (I): N 118.448 118.448 120.034 -1.586 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.961 0.194 RESID 115 (I): CB 37.279 37.279 37.736 -0.457 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.990 3.312 RESID 116 (G): C 176.050 176.050 176.777 -0.727 RESID 116 (G): CA 46.771 46.771 46.913 -0.143 RESID 116 (G): H 8.091 8.091 8.213 -0.122 RESID 117 (W): N 121.876 121.876 123.458 -1.582 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.694 1.927 RESID 117 (W): CB 26.857 26.857 29.307 -2.450 RESID 117 (W): H 8.199 8.199 8.043 0.156 RESID 118 (M): N 116.528 116.528 117.685 -1.157 RESID 118 (M): C 177.384 177.384 177.267 0.117 RESID 118 (M): CA 59.275 59.275 58.846 0.429 RESID 118 (M): CB 33.959 33.959 33.050 0.909 RESID 118 (M): H 8.442 8.442 8.353 0.089 RESID 119 (T): N 105.036 105.036 109.362 -4.326 RESID 119 (T): C 173.698 173.698 174.461 -0.763 RESID 119 (T): CA 60.667 60.667 61.492 -0.825 RESID 119 (T): CB 69.513 69.513 69.634 -0.121 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.726 0.102 RESID 120 (H): CA 56.865 56.865 57.176 -0.311 RESID 120 (H): CB 28.064 28.064 31.163 -3.099 RESID 120 (H): H 7.160 7.160 7.756 -0.596 RESID 121 (N): N 119.862 119.862 120.596 -0.734 RESID 121 (N): C 172.676 172.676 173.973 -1.297 RESID 121 (N): CA 48.832 48.832 51.264 -2.432 RESID 121 (N): CB 39.097 39.097 38.420 0.677 RESID 121 (N): H 7.310 7.310 7.824 -0.514 RESID 123 (P): C 177.534 177.534 176.299 1.235 RESID 123 (P): CA 63.741 63.741 63.232 0.509 RESID 123 (P): CB 31.775 31.775 32.220 -0.445 RESID 124 (I): N 122.925 122.925 122.358 0.567 RESID 124 (I): C 176.283 176.283 174.702 1.581 RESID 124 (I): CA 58.730 58.730 58.025 0.705 RESID 124 (I): CB 37.233 37.233 38.380 -1.147 RESID 124 (I): H 8.174 8.174 8.555 -0.381 RESID 125 (P): C 176.868 176.868 176.960 -0.092 RESID 125 (P): CA 62.385 62.385 62.004 0.381 RESID 125 (P): CB 27.782 27.782 30.044 -2.261 RESID 126 (V): N 116.272 116.272 119.099 -2.827 RESID 126 (V): C 176.584 176.584 177.223 -0.639 RESID 126 (V): CA 65.369 65.369 65.547 -0.178 RESID 126 (V): CB 29.835 29.835 30.655 -0.820 RESID 126 (V): H 8.968 8.968 8.045 0.923 RESID 127 (G): N 106.453 106.453 108.300 -1.847 RESID 127 (G): C 174.703 174.703 175.639 -0.936 RESID 127 (G): CA 46.759 46.759 47.255 -0.496 RESID 127 (G): H 7.649 7.649 8.360 -0.711 RESID 128 (E): N 121.659 121.659 122.053 -0.394 RESID 128 (E): C 179.564 179.564 178.798 0.766 RESID 128 (E): CA 57.803 57.803 58.977 -1.174 RESID 128 (E): CB 28.427 28.427 29.483 -1.056 RESID 128 (E): H 7.491 7.491 7.575 -0.084 RESID 129 (I): N 121.519 121.519 120.091 1.428 RESID 129 (I): C 176.160 176.160 177.319 -1.159 RESID 129 (I): CA 64.796 64.796 64.966 -0.171 RESID 129 (I): CB 37.048 37.048 37.593 -0.545 RESID 129 (I): H 7.994 7.994 7.941 0.053 RESID 130 (Y): N 117.160 117.160 119.479 -2.319 RESID 130 (Y): C 178.253 178.253 177.093 1.160 RESID 130 (Y): CA 55.169 55.169 59.834 -4.665 RESID 130 (Y): CB 35.832 35.832 37.796 -1.964 RESID 130 (Y): H 7.161 7.161 7.642 -0.481 RESID 131 (K): N 116.788 116.788 119.517 -2.729 RESID 131 (K): C 177.725 177.725 178.556 -0.831 RESID 131 (K): CA 59.987 59.987 59.780 0.207 RESID 131 (K): CB 31.065 31.065 32.164 -1.099 RESID 131 (K): H 7.892 7.892 7.820 0.072 RESID 132 (R): N 118.026 118.026 119.633 -1.607 RESID 132 (R): C 179.174 179.174 178.728 0.446 RESID 132 (R): CA 59.443 59.443 59.550 -0.107 RESID 132 (R): CB 28.352 28.352 30.006 -1.655 RESID 132 (R): H 7.443 7.443 7.776 -0.333 RESID 133 (W): N 122.221 122.221 118.578 3.643 RESID 133 (W): C 178.412 178.412 178.957 -0.545 RESID 133 (W): CA 57.964 57.964 58.837 -0.873 RESID 133 (W): CB 28.473 28.473 28.608 -0.135 RESID 133 (W): H 7.838 7.838 7.547 0.291 RESID 134 (I): N 119.651 119.651 120.006 -0.355 RESID 134 (I): C 178.206 178.206 178.266 -0.060 RESID 134 (I): CA 64.967 64.967 65.783 -0.816 RESID 134 (I): CB 36.899 36.899 37.461 -0.562 RESID 134 (I): H 8.356 8.356 7.912 0.444 RESID 135 (I): N 121.563 121.563 120.023 1.540 RESID 135 (I): C 178.458 178.458 178.086 0.372 RESID 135 (I): CA 65.746 65.746 65.372 0.374 RESID 135 (I): CB 36.587 36.587 37.691 -1.104 RESID 135 (I): H 8.721 8.721 8.126 0.595 RESID 136 (L): N 122.910 122.910 120.915 1.995 RESID 136 (L): C 180.667 180.667 178.843 1.824 RESID 136 (L): CA 58.362 58.362 58.043 0.319 RESID 136 (L): CB 40.278 40.278 41.378 -1.100 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.300 108.300 106.769 1.531 RESID 137 (G): C 175.559 175.559 176.142 -0.583 RESID 137 (G): CA 47.114 47.114 47.162 -0.048 RESID 137 (G): H 8.104 8.104 7.997 0.107 RESID 138 (L): N 123.101 123.101 122.556 0.545 RESID 138 (L): C 178.850 178.850 178.652 0.198 RESID 138 (L): CA 57.568 57.568 57.759 -0.191 RESID 138 (L): CB 40.986 40.986 41.590 -0.604 RESID 138 (L): H 9.333 9.333 8.332 1.001 RESID 139 (N): N 117.852 117.852 117.651 0.201 RESID 139 (N): C 177.742 177.742 177.374 0.368 RESID 139 (N): CA 56.533 56.533 56.529 0.004 RESID 139 (N): CB 38.540 38.540 38.358 0.182 RESID 139 (N): H 8.600 8.600 8.322 0.278 RESID 140 (K): N 119.693 119.693 120.553 -0.860 RESID 140 (K): C 178.941 178.941 179.079 -0.138 RESID 140 (K): CA 59.532 59.532 58.488 1.044 RESID 140 (K): CB 31.590 31.590 32.005 -0.415 RESID 140 (K): H 7.498 7.498 7.570 -0.072 RESID 141 (I): N 120.496 120.496 120.518 -0.022 RESID 141 (I): C 178.242 178.242 177.575 0.667 RESID 141 (I): CA 64.715 64.715 65.602 -0.887 RESID 141 (I): CB 37.361 37.361 38.097 -0.736 RESID 141 (I): H 7.830 7.830 7.858 -0.028 RESID 142 (V): N 118.907 118.907 121.072 -2.165 RESID 142 (V): C 178.837 178.837 177.929 0.908 RESID 142 (V): CA 65.073 65.073 66.021 -0.948 RESID 142 (V): CB 30.815 30.815 32.031 -1.216 RESID 142 (V): H 8.405 8.405 8.240 0.165 RESID 143 (R): N 118.053 118.053 118.794 -0.741 RESID 143 (R): C 177.905 177.905 178.215 -0.310 RESID 143 (R): CA 57.985 57.985 58.945 -0.960 RESID 143 (R): CB 29.022 29.022 30.443 -1.421 RESID 143 (R): H 7.497 7.497 8.135 -0.638 RESID 144 (M): N 117.938 117.938 118.433 -0.495 RESID 144 (M): C 177.038 177.038 176.529 0.509 RESID 144 (M): CA 57.002 57.002 57.997 -0.995 RESID 144 (M): CB 31.937 31.937 33.546 -1.609 RESID 144 (M): H 7.794 7.794 7.559 0.235 RESID 145 (Y): N 117.996 117.996 119.846 -1.850 RESID 145 (Y): C 175.823 175.823 174.609 1.214 RESID 145 (Y): CA 58.392 58.392 60.103 -1.711 RESID 145 (Y): CB 38.055 38.055 38.358 -0.303 RESID 145 (Y): H 7.957 7.957 7.941 0.016 RESID 146 (S): N 117.703 117.703 113.383 4.320 RESID 146 (S): CA 55.843 55.843 58.178 -2.335 RESID 146 (S): CB 62.819 62.819 62.521 0.298 RESID 146 (S): H 7.816 7.816 8.357 -0.541 RESID 147 (P): C 177.307 177.307 175.888 1.419 RESID 147 (P): CA 62.982 62.982 62.945 0.037 RESID 147 (P): CB 31.105 31.105 31.895 -0.790 RESID 148 (T): N 114.189 114.189 115.122 -0.933 RESID 148 (T): C 174.384 174.384 173.444 0.940 RESID 148 (T): CA 61.754 61.754 60.870 0.885 RESID 148 (T): CB 69.126 69.126 70.991 -1.865 RESID 148 (T): H 8.243 8.243 8.067 0.176 RESID 149 (S): N 118.039 118.039 116.287 1.752 RESID 149 (S): C 176.049 176.049 172.947 3.102 RESID 149 (S): CA 57.084 57.084 58.660 -1.576 RESID 149 (S): CB 63.773 63.773 63.817 -0.044 RESID 149 (S): H 8.209 8.209 8.551 -0.342 RESID 150 (I): N 123.218 123.218 121.699 1.519 RESID 150 (I): C 175.838 175.838 175.364 0.474 RESID 150 (I): CA 61.409 61.409 61.966 -0.557 RESID 150 (I): CB 37.304 37.304 38.141 -0.837 RESID 150 (I): H 8.462 8.462 8.036 0.426 RESID 151 (L): N 120.025 120.025 123.745 -3.720 RESID 151 (L): C 177.716 177.716 176.503 1.213 RESID 151 (L): CA 56.064 56.064 57.574 -1.510 RESID 151 (L): CB 40.557 40.557 41.428 -0.872 RESID 151 (L): H 7.571 7.571 8.083 -0.512 RESID 152 (D): N 116.908 116.908 115.110 1.798 RESID 152 (D): C 175.895 175.895 175.709 0.186 RESID 152 (D): CA 53.746 53.746 53.266 0.480 RESID 152 (D): CB 41.286 41.286 40.157 1.129 RESID 152 (D): H 7.630 7.630 8.518 -0.888 RESID 153 (I): N 122.319 122.319 123.923 -1.604 RESID 153 (I): C 173.853 173.853 174.817 -0.964 RESID 153 (I): CA 59.638 59.638 60.854 -1.216 RESID 153 (I): CB 34.747 34.747 35.793 -1.046 RESID 153 (I): H 7.403 7.403 7.489 -0.086 RESID 154 (R): N 124.387 124.387 126.184 -1.797 RESID 154 (R): C 175.827 175.827 175.113 0.714 RESID 154 (R): CA 53.765 53.765 53.972 -0.207 RESID 154 (R): CB 31.680 31.680 32.744 -1.064 RESID 154 (R): H 8.139 8.139 7.891 0.248 RESID 155 (Q): N 127.249 127.249 125.580 1.669 RESID 155 (Q): C 177.138 177.138 176.302 0.836 RESID 155 (Q): CA 55.402 55.402 56.211 -0.809 RESID 155 (Q): CB 26.369 26.369 29.047 -2.678 RESID 155 (Q): H 7.672 7.672 7.687 -0.015 RESID 156 (G): N 116.938 116.938 113.564 3.374 RESID 156 (G): C 173.487 173.487 174.862 -1.375 RESID 156 (G): CA 44.636 44.636 43.396 1.240 RESID 156 (G): H 9.758 9.758 9.028 0.730 RESID 157 (P): C 177.032 177.032 177.520 -0.488 RESID 157 (P): CA 65.230 65.230 64.689 0.541 RESID 157 (P): CB 29.734 29.734 32.164 -2.430 RESID 158 (K): N 115.461 115.461 117.077 -1.616 RESID 158 (K): C 175.647 175.647 175.820 -0.173 RESID 158 (K): CA 53.583 53.583 55.265 -1.682 RESID 158 (K): CB 31.253 31.253 33.164 -1.911 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.553 4.542 RESID 159 (E): C 174.613 174.613 174.846 -0.233 RESID 159 (E): CA 53.043 53.043 53.689 -0.646 RESID 159 (E): CB 30.960 30.960 30.345 0.615 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.970 0.595 RESID 160 (P): CA 62.981 62.981 63.226 -0.245 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.878 3.409 RESID 161 (F): C 176.802 176.802 176.928 -0.126 RESID 161 (F): CA 62.535 62.535 62.394 0.141 RESID 161 (F): CB 38.448 38.448 39.758 -1.310 RESID 161 (F): H 9.394 9.394 9.169 0.225 RESID 162 (R): N 116.012 116.012 117.456 -1.444 RESID 162 (R): C 177.306 177.306 177.813 -0.507 RESID 162 (R): CA 59.309 59.309 59.091 0.218 RESID 162 (R): CB 28.973 28.973 29.006 -0.033 RESID 162 (R): H 8.971 8.971 8.284 0.687 RESID 163 (D): N 119.311 119.311 120.166 -0.855 RESID 163 (D): C 178.200 178.200 177.484 0.716 RESID 163 (D): CA 56.674 56.674 56.598 0.076 RESID 163 (D): CB 39.404 39.404 40.829 -1.425 RESID 163 (D): H 6.904 6.904 7.771 -0.867 RESID 164 (Y): N 124.751 124.751 121.787 2.964 RESID 164 (Y): C 175.827 175.827 177.613 -1.786 RESID 164 (Y): CA 59.022 59.022 60.880 -1.858 RESID 164 (Y): CB 37.334 37.334 38.222 -0.888 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.894 1.557 RESID 165 (V): C 177.809 177.809 177.696 0.113 RESID 165 (V): CA 65.890 65.890 66.799 -0.909 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.975 0.224 RESID 166 (D): N 117.911 117.911 119.438 -1.527 RESID 166 (D): C 178.810 178.810 178.582 0.228 RESID 166 (D): CA 57.211 57.211 57.385 -0.174 RESID 166 (D): CB 40.419 40.419 40.592 -0.173 RESID 166 (D): H 7.436 7.436 7.767 -0.331 RESID 167 (R): N 119.417 119.417 119.488 -0.071 RESID 167 (R): C 178.956 178.956 178.677 0.279 RESID 167 (R): CA 59.500 59.500 59.005 0.495 RESID 167 (R): CB 29.748 29.748 29.821 -0.073 RESID 167 (R): H 7.846 7.846 7.923 -0.077 RESID 168 (F): N 124.802 124.802 121.485 3.317 RESID 168 (F): C 177.173 177.173 177.081 0.092 RESID 168 (F): CA 61.738 61.738 61.955 -0.217 RESID 168 (F): CB 38.397 38.397 38.792 -0.395 RESID 168 (F): H 8.937 8.937 8.571 0.366 RESID 169 (Y): N 116.773 116.773 119.500 -2.727 RESID 169 (Y): C 178.933 178.933 177.363 1.570 RESID 169 (Y): CA 62.795 62.795 61.905 0.890 RESID 169 (Y): CB 36.463 36.463 38.626 -2.163 RESID 169 (Y): H 8.588 8.588 8.725 -0.137 RESID 170 (K): N 121.137 121.137 119.632 1.505 RESID 170 (K): C 179.460 179.460 178.989 0.471 RESID 170 (K): CA 59.469 59.469 59.891 -0.422 RESID 170 (K): CB 31.416 31.416 32.326 -0.910 RESID 170 (K): H 8.188 8.188 8.359 -0.171 RESID 171 (T): N 117.164 117.164 116.320 0.844 RESID 171 (T): C 175.757 175.757 176.552 -0.795 RESID 171 (T): CA 65.985 65.985 66.154 -0.169 RESID 171 (T): CB 67.866 67.866 68.643 -0.777 RESID 171 (T): H 7.593 7.593 7.869 -0.276 RESID 172 (L): N 122.652 122.652 122.533 0.119 RESID 172 (L): C 178.272 178.272 178.058 0.214 RESID 172 (L): CA 57.093 57.093 57.500 -0.407 RESID 172 (L): CB 41.061 41.061 41.404 -0.343 RESID 172 (L): H 7.822 7.822 8.072 -0.251 RESID 173 (R): N 116.836 116.836 117.840 -1.004 RESID 173 (R): C 177.861 177.861 177.685 0.176 RESID 173 (R): CA 57.454 57.454 58.063 -0.609 RESID 173 (R): CB 28.836 28.836 29.610 -0.774 RESID 173 (R): H 7.868 7.868 7.935 -0.067 RESID 174 (A): N 122.072 122.072 118.859 3.213 RESID 174 (A): C 178.754 178.754 177.290 1.464 RESID 174 (A): CA 53.140 53.140 52.296 0.844 RESID 174 (A): CB 17.696 17.696 19.127 -1.431 RESID 174 (A): H 7.502 7.502 7.250 0.252 RESID 175 (E): N 118.608 118.608 119.403 -0.795 RESID 175 (E): CA 56.862 56.862 55.596 1.266 RESID 175 (E): CB 29.061 29.061 30.468 -1.407 RESID 175 (E): H 7.891 7.891 7.382 0.509 RESID 176 (Q): C 176.010 176.010 174.497 1.513 RESID 176 (Q): CA 55.871 55.871 54.496 1.375 RESID 176 (Q): CB 27.612 27.612 26.862 0.750 RESID 177 (A): N 123.211 123.211 125.763 -2.552 RESID 177 (A): C 177.935 177.935 175.737 2.198 RESID 177 (A): CA 52.492 52.492 50.572 1.921 RESID 177 (A): CB 18.267 18.267 21.419 -3.152 RESID 177 (A): H 7.910 7.910 7.740 0.170 RESID 178 (S): N 114.405 114.405 114.490 -0.085 RESID 178 (S): C 174.829 174.829 176.184 -1.355 RESID 178 (S): CA 57.818 57.818 58.006 -0.188 RESID 178 (S): CB 63.324 63.324 64.164 -0.840 RESID 178 (S): H 8.050 8.050 8.414 -0.364 RESID 179 (Q): N 121.601 121.601 123.079 -1.478 RESID 179 (Q): CA 56.477 56.477 59.510 -3.033 RESID 179 (Q): CB 28.612 28.612 28.586 0.026 RESID 179 (Q): H 8.387 8.387 8.987 -0.600 RESID 182 (K): C 177.038 177.038 178.857 -1.819 RESID 183 (N): N 119.440 119.440 118.952 0.488 RESID 183 (N): C 175.535 175.535 177.125 -1.590 RESID 183 (N): CA 53.510 53.510 56.094 -2.584 RESID 183 (N): CB 38.063 38.063 38.316 -0.253 RESID 183 (N): H 8.361 8.361 8.350 0.011 RESID 184 (A): N 123.874 123.874 122.166 1.708 RESID 184 (A): C 178.395 178.395 179.487 -1.092 RESID 184 (A): CA 53.252 53.252 55.126 -1.874 RESID 184 (A): CB 18.013 18.013 18.346 -0.333 RESID 184 (A): H 8.113 8.113 7.678 0.435 RESID 185 (A): N 122.374 122.374 121.281 1.093 RESID 185 (A): C 179.011 179.011 179.406 -0.395 RESID 185 (A): CA 52.991 52.991 55.609 -2.618 RESID 185 (A): CB 17.509 17.509 18.472 -0.963 RESID 185 (A): H 8.228 8.228 7.888 0.340 RESID 186 (T): N 114.868 114.868 111.401 3.467 RESID 186 (T): C 175.524 175.524 176.600 -1.076 RESID 186 (T): CA 64.805 64.805 65.912 -1.107 RESID 186 (T): CB 68.599 68.599 68.827 -0.228 RESID 186 (T): H 8.065 8.065 8.032 0.033 RESID 187 (E): N 120.429 120.429 121.089 -0.660 RESID 187 (E): C 177.966 177.966 177.785 0.181 RESID 187 (E): CA 59.121 59.121 58.628 0.493 RESID 187 (E): CB 28.388 28.388 30.304 -1.916 RESID 187 (E): H 8.501 8.501 8.172 0.329 RESID 188 (T): N 113.138 113.138 110.009 3.129 RESID 188 (T): C 176.432 176.432 175.887 0.545 RESID 188 (T): CA 64.518 64.518 63.381 1.137 RESID 188 (T): CB 68.412 68.412 70.475 -2.063 RESID 188 (T): H 7.655 7.655 8.198 -0.543 RESID 189 (L): N 123.675 123.675 124.860 -1.185 RESID 189 (L): C 177.464 177.464 177.747 -0.283 RESID 189 (L): CA 57.020 57.020 57.958 -0.938 RESID 189 (L): CB 41.061 41.061 41.764 -0.703 RESID 189 (L): H 7.774 7.774 7.798 -0.024 RESID 190 (L): N 119.986 119.986 119.379 0.607 RESID 190 (L): C 180.380 180.380 177.899 2.481 RESID 190 (L): CA 57.020 57.020 57.365 -0.345 RESID 190 (L): CB 40.622 40.622 41.243 -0.621 RESID 190 (L): H 7.555 7.555 7.645 -0.090 RESID 191 (V): N 117.204 117.204 114.652 2.552 RESID 191 (V): C 177.419 177.419 178.825 -1.406 RESID 191 (V): CA 65.633 65.633 65.394 0.239 RESID 191 (V): CB 30.956 30.956 31.711 -0.755 RESID 191 (V): H 7.362 7.362 7.454 -0.092 RESID 192 (Q): N 117.410 117.410 121.358 -3.948 RESID 192 (Q): C 177.688 177.688 177.717 -0.029 RESID 192 (Q): CA 58.390 58.390 58.571 -0.180 RESID 192 (Q): CB 27.993 27.993 28.633 -0.640 RESID 192 (Q): H 7.833 7.833 8.583 -0.750 RESID 193 (N): N 115.828 115.828 115.264 0.564 RESID 193 (N): C 174.885 174.885 173.979 0.906 RESID 193 (N): CA 52.412 52.412 52.792 -0.380 RESID 193 (N): CB 37.762 37.762 39.202 -1.440 RESID 193 (N): H 7.754 7.754 8.458 -0.704 RESID 194 (A): N 124.973 124.973 122.639 2.334 RESID 194 (A): C 175.707 175.707 176.814 -1.107 RESID 194 (A): CA 51.299 51.299 51.941 -0.642 RESID 194 (A): CB 17.899 17.899 19.637 -1.738 RESID 194 (A): H 7.223 7.223 7.480 -0.257 RESID 195 (N): N 119.681 119.681 119.674 0.007 RESID 195 (N): C 172.979 172.979 175.355 -2.376 RESID 195 (N): CA 50.977 50.977 52.161 -1.184 RESID 195 (N): CB 34.826 34.826 37.558 -2.732 RESID 195 (N): H 8.998 8.998 8.234 0.764 RESID 196 (P): C 178.957 178.957 178.176 0.781 RESID 196 (P): CA 66.313 66.313 66.062 0.251 RESID 196 (P): CB 31.188 31.188 31.801 -0.613 RESID 197 (D): N 115.972 115.972 116.438 -0.466 RESID 197 (D): C 179.114 179.114 178.342 0.772 RESID 197 (D): CA 56.882 56.882 56.293 0.589 RESID 197 (D): CB 40.323 40.323 40.719 -0.396 RESID 197 (D): H 7.626 7.626 8.946 -1.320 RESID 198 (C): N 116.920 116.920 120.090 -3.170 RESID 198 (C): C 176.548 176.548 176.004 0.544 RESID 198 (C): CA 63.112 63.112 61.563 1.549 RESID 198 (C): CB 27.065 27.065 27.712 -0.647 RESID 198 (C): H 8.484 8.484 8.245 0.239 RESID 199 (K): N 122.047 122.047 121.155 0.892 RESID 199 (K): C 178.115 178.115 178.578 -0.463 RESID 199 (K): CA 60.964 60.964 60.112 0.852 RESID 199 (K): CB 31.374 31.374 32.388 -1.014 RESID 199 (K): H 9.403 9.403 8.600 0.803 RESID 200 (T): N 113.368 113.368 112.650 0.718 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.766 0.453 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.422 -1.250 RESID 202 (L): C 180.658 180.658 178.974 1.684 RESID 202 (L): CA 57.088 57.088 57.717 -0.629 RESID 202 (L): CB 40.987 40.987 41.437 -0.450 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.428 0.936 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.909 0.388 RESID 203 (K): CB 30.704 30.704 32.572 -1.868 RESID 203 (K): H 8.407 8.407 8.457 -0.050 RESID 204 (A): N 120.509 120.509 121.036 -0.527 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.421 -0.345 RESID 205 (L): N 118.566 118.566 120.264 -1.698 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.117 1.773 RESID 205 (L): CB 41.396 41.396 42.809 -1.413 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.536 -2.559 RESID 206 (G): C 171.732 171.732 175.019 -3.287 RESID 206 (G): CA 43.912 43.912 44.319 -0.408 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.597 0.506 RESID 207 (P): CA 63.017 63.017 63.920 -0.903 RESID 207 (P): CB 30.945 30.945 32.105 -1.159 RESID 208 (G): N 109.990 109.990 106.984 3.006 RESID 208 (G): C 174.548 174.548 173.581 0.967 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 124.951 -1.280 RESID 209 (A): C 177.737 177.737 177.470 0.267 RESID 209 (A): CA 52.003 52.003 52.449 -0.446 RESID 209 (A): CB 18.649 18.649 19.462 -0.813 RESID 209 (A): H 7.060 7.060 7.812 -0.752 RESID 210 (T): N 113.573 113.573 118.841 -5.268 RESID 210 (T): C 175.876 175.876 175.931 -0.055 RESID 210 (T): CA 59.969 59.969 61.238 -1.269 RESID 210 (T): CB 70.921 70.921 70.065 0.856 RESID 210 (T): H 8.509 8.509 7.839 0.670 RESID 211 (L): N 122.818 122.818 125.305 -2.487 RESID 211 (L): C 179.156 179.156 178.393 0.763 RESID 211 (L): CA 57.717 57.717 58.513 -0.796 RESID 211 (L): CB 40.094 40.094 41.639 -1.546 RESID 211 (L): H 8.808 8.808 8.774 0.034 RESID 212 (E): N 117.954 117.954 118.420 -0.466 RESID 212 (E): C 179.562 179.562 179.006 0.556 RESID 212 (E): CA 59.912 59.912 60.083 -0.171 RESID 212 (E): CB 28.175 28.175 28.834 -0.659 RESID 212 (E): H 8.486 8.486 8.948 -0.462 RESID 213 (E): N 120.923 120.923 119.142 1.781 RESID 213 (E): C 180.145 180.145 179.217 0.928 RESID 213 (E): CA 59.008 59.008 59.339 -0.331 RESID 213 (E): CB 28.702 28.702 29.328 -0.626 RESID 213 (E): H 7.686 7.686 7.447 0.239 RESID 214 (M): N 120.367 120.367 119.089 1.278 RESID 214 (M): C 177.479 177.479 178.414 -0.935 RESID 214 (M): CA 59.799 59.799 59.768 0.031 RESID 214 (M): CB 32.189 32.189 32.690 -0.500 RESID 214 (M): H 8.438 8.438 8.444 -0.006 RESID 215 (M): N 117.265 117.265 119.317 -2.052 RESID 215 (M): C 179.727 179.727 178.177 1.550 RESID 215 (M): CA 58.940 58.940 58.474 0.466 RESID 215 (M): CB 31.807 31.807 32.058 -0.251 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 115.218 1.847 RESID 216 (T): C 176.723 176.723 177.242 -0.519 RESID 216 (T): CA 66.075 66.075 66.665 -0.590 RESID 216 (T): CB 68.120 68.120 68.655 -0.535 RESID 216 (T): H 8.238 8.238 8.006 0.232 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.438 -0.010 RESID 217 (A): CB 18.026 18.026 18.530 -0.504 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.319 -5.001 RESID 218 (C): C 175.569 175.569 174.061 1.508 RESID 218 (C): CA 59.945 59.945 57.885 2.060 RESID 218 (C): CB 27.627 27.627 28.184 -0.557 RESID 218 (C): H 7.318 7.318 7.665 -0.347 RESID 219 (Q): N 122.549 122.549 121.505 1.044 RESID 219 (Q): C 176.515 176.515 176.306 0.209 RESID 219 (Q): CA 57.863 57.863 57.309 0.554 RESID 219 (Q): CB 27.685 27.685 28.914 -1.229 RESID 219 (Q): H 7.437 7.437 7.432 0.005 RESID 220 (G): N 110.115 110.115 113.943 -3.828 RESID 220 (G): C 174.546 174.546 174.046 0.500 RESID 220 (G): CA 44.931 44.931 45.425 -0.494 RESID 220 (G): H 8.555 8.555 8.699 -0.144 N HA C CA CB H RESID 3 (V): -0.391 ----- -0.283 -1.825 -2.155 -0.109 RESID 4 (Q): 0.792 ----- 0.989 0.131 -0.834 -0.263 RESID 5 (N): 0.976 ----- 0.030 -3.420 -0.895 0.028 RESID 6 (L): -2.835 ----- 1.399 -0.265 -1.425 -0.461 RESID 7 (Q): -1.595 ----- -0.099 0.315 -0.369 -0.451 RESID 8 (G): 0.716 ----- 0.232 -0.062 ----- 0.471 RESID 9 (Q): 1.041 ----- -0.322 -1.196 -0.673 -0.182 RESID 10 (M): -1.521 ----- -0.055 -0.643 -0.693 -0.214 RESID 11 (V): -3.622 ----- -0.053 0.288 -1.637 0.047 RESID 12 (H): -1.270 ----- ----- 0.745 0.935 0.139 RESID 13 (Q): -0.891 ----- -0.016 -0.447 0.597 0.163 RESID 14 (A): -2.939 ----- 0.119 -0.545 -1.587 -0.104 RESID 15 (I): -0.340 ----- -1.858 -0.252 -0.679 -0.259 RESID 16 (S): 1.236 ----- -0.001 -0.863 -1.183 -0.022 RESID 17 (P): ----- ----- 0.625 -0.375 -0.715 ----- RESID 18 (R): -0.036 ----- 0.677 -0.188 -0.595 0.255 RESID 19 (T): 1.126 ----- -0.743 -1.113 -0.711 0.230 RESID 20 (L): 0.039 ----- -0.278 -0.772 -1.267 -0.455 RESID 21 (N): -1.275 ----- -0.109 -0.905 -0.545 0.184 RESID 22 (A): -1.219 ----- ----- -0.687 -0.716 -0.339 RESID 23 (W): ----- ----- -2.205 -2.082 -0.544 ----- RESID 24 (V): 0.072 ----- 0.427 0.024 -0.544 0.089 RESID 25 (K): -3.454 ----- 0.054 -1.030 -1.531 0.181 RESID 26 (V): ----- ----- -0.347 -1.180 ----- ----- RESID 27 (V): 1.662 ----- 1.256 -0.830 -0.907 -0.139 RESID 28 (E): 1.020 ----- -0.629 -0.496 -0.539 0.607 RESID 29 (E): -2.136 ----- -0.353 -0.063 -0.346 -0.024 RESID 30 (K): -4.102 ----- 0.993 0.931 1.557 0.006 RESID 31 (A): 0.087 ----- -3.011 -2.015 -1.720 0.426 RESID 32 (F): 0.095 ----- 0.472 2.961 -1.306 -0.126 RESID 33 (S): -5.153 ----- -1.155 -0.331 0.248 -0.314 RESID 34 (P): ----- ----- 0.209 0.347 -0.997 ----- RESID 35 (E): 0.506 ----- -1.168 -0.628 0.320 -0.257 RESID 36 (V): -2.537 ----- -1.157 -1.504 -0.524 0.165 RESID 37 (I): -0.937 ----- 0.405 0.029 -1.434 -0.085 RESID 38 (P): ----- ----- 1.345 -1.046 -1.759 ----- RESID 39 (M): -0.777 ----- -1.094 -0.002 -0.744 -0.585 RESID 40 (F): -0.109 ----- 1.438 -0.166 -1.233 -0.140 RESID 41 (S): 0.236 ----- 0.347 1.137 ----- 0.326 RESID 42 (A): -0.289 ----- 0.123 -0.282 -1.456 0.276 RESID 44 (S): 0.263 ----- 0.548 -0.053 -0.268 -0.198 RESID 45 (E): 1.937 ----- 0.562 0.200 -1.242 -0.175 RESID 46 (G): 3.521 ----- 0.564 0.178 ----- 0.636 RESID 47 (A): -4.637 ----- 1.205 0.656 -0.167 -0.089 RESID 48 (T): -6.634 ----- -0.113 -0.692 0.558 0.631 RESID 49 (P): ----- ----- -1.529 0.422 -1.933 ----- RESID 50 (Q): -0.918 ----- 0.949 0.674 0.099 -0.038 RESID 51 (D): 0.024 ----- -0.812 -0.114 0.144 0.193 RESID 52 (L): 0.399 ----- -0.006 -0.410 -2.296 -0.275 RESID 53 (N): 0.724 ----- 0.518 -0.126 -1.764 0.214 RESID 54 (T): 2.165 ----- 0.242 -0.099 -1.198 0.358 RESID 55 (M): 0.092 ----- 0.091 0.377 -0.444 -0.079 RESID 56 (L): 0.050 ----- -0.111 -0.475 -1.187 0.470 RESID 57 (N): -1.028 ----- -0.233 -1.558 -1.169 -0.185 RESID 58 (T): -3.276 ----- -0.968 -1.623 -0.153 -0.345 RESID 59 (V): 5.058 ----- -0.990 2.060 -1.267 -0.201 RESID 60 (G): 2.642 ----- -0.846 -2.365 ----- 0.639 RESID 61 (G): 0.494 ----- -1.483 -1.091 ----- -0.184 RESID 62 (H): -2.834 ----- ----- -0.686 0.515 0.442 RESID 63 (Q): -4.892 ----- 1.046 0.324 -1.494 0.356 RESID 64 (A): 0.095 ----- 1.322 -0.593 -1.179 0.139 RESID 65 (A): 0.217 ----- -0.086 -0.615 -1.069 -0.348 RESID 66 (M): -3.045 ----- 1.377 -2.794 -2.898 -0.167 RESID 67 (Q): 1.263 ----- 0.165 -0.783 -1.944 -0.080 RESID 68 (M): 0.993 ----- 0.733 0.643 -0.206 -0.192 RESID 69 (L): 3.193 ----- -0.480 0.496 -0.446 -0.201 RESID 70 (K): -0.683 ----- 0.141 -0.862 -1.464 -0.054 RESID 71 (E): 1.289 ----- 0.111 -0.080 -0.823 0.227 RESID 72 (T): 0.343 ----- -0.533 -0.405 -0.588 0.063 RESID 73 (I): 0.935 ----- -0.742 -0.704 -0.879 -0.257 RESID 74 (N): -0.691 ----- 1.195 -0.960 -1.327 -0.364 RESID 75 (E): 2.107 ----- 0.772 -0.611 -1.051 0.060 RESID 76 (E): 2.130 ----- 0.957 -0.670 -2.298 -0.014 RESID 77 (A): 3.026 ----- -0.698 -0.437 -1.345 0.302 RESID 78 (A): -0.511 ----- 1.122 -0.407 -1.474 -0.241 RESID 79 (E): 1.979 ----- 0.119 -0.883 -1.264 -0.039 RESID 80 (W): -1.397 ----- 1.712 0.584 -0.789 -0.442 RESID 81 (D): 1.047 ----- 0.190 0.247 -1.428 -0.015 RESID 82 (R): 2.340 ----- -0.449 0.504 -0.433 0.375 RESID 83 (L): -0.537 ----- -0.444 -1.738 -0.797 -0.165 RESID 84 (H): 1.699 ----- ----- -0.040 -2.206 -0.093 RESID 85 (P): ----- ----- 0.388 0.224 -1.262 ----- RESID 86 (V): 1.018 ----- 0.927 -0.933 -0.265 -0.129 RESID 87 (H): -0.156 ----- ----- -0.153 -1.672 0.272 RESID 88 (A): -0.490 ----- -0.404 -0.690 -1.049 -0.105 RESID 89 (G): 0.368 ----- -1.651 -0.137 ----- -0.268 RESID 90 (P): ----- ----- 0.795 -0.100 -1.268 ----- RESID 91 (I): 0.106 ----- -0.349 -0.042 -0.195 0.041 RESID 92 (A): 0.144 ----- -1.897 -0.866 -1.442 -0.101 RESID 93 (P): ----- ----- 0.984 -0.875 -1.246 ----- RESID 94 (G): 8.593 ----- 0.290 -0.049 ----- 0.481 RESID 95 (Q): 1.502 ----- 0.066 -0.177 -2.550 -0.102 RESID 96 (M): 1.364 ----- 0.643 0.028 -1.594 0.016 RESID 97 (R): -2.973 ----- -0.992 -1.728 -2.361 0.085 RESID 98 (E): -1.533 ----- -0.500 -1.030 -0.906 -0.094 RESID 99 (P): ----- ----- 0.775 0.199 ----- ----- RESID 100 (R): 1.621 ----- 0.008 -2.380 -2.148 1.024 RESID 101 (G): 7.901 ----- -0.009 0.649 ----- 2.321 RESID 102 (S): -0.459 ----- 1.121 -0.709 -1.005 0.771 RESID 103 (D): -0.459 ----- 1.725 -0.605 0.239 -0.043 RESID 104 (I): 7.079 ----- -3.795 1.306 -1.703 -0.071 RESID 105 (A): -5.693 ----- -0.325 -1.532 -1.550 -0.646 RESID 106 (G): -4.333 ----- -1.769 -0.815 ----- -0.368 RESID 107 (T): -1.357 ----- 1.225 -1.477 -0.746 0.234 RESID 108 (T): -5.415 ----- -0.707 -1.143 -0.908 -0.519 RESID 109 (S): -3.606 ----- 0.912 -3.588 1.207 -0.857 RESID 110 (T): -3.828 ----- 0.429 -2.480 0.547 0.457 RESID 111 (L): -2.731 ----- 0.013 -1.381 -1.534 0.140 RESID 112 (Q): -1.805 ----- 1.772 -0.581 -0.909 -0.644 RESID 113 (E): 2.480 ----- -1.290 -0.984 -0.392 -0.880 RESID 114 (Q): -1.401 ----- -0.534 0.208 -1.974 -0.266 RESID 115 (I): -1.586 ----- 1.406 0.194 -0.457 -0.071 RESID 116 (G): 3.312 ----- -0.727 -0.143 ----- -0.122 RESID 117 (W): -1.582 ----- 0.698 1.927 -2.450 0.156 RESID 118 (M): -1.157 ----- 0.117 0.429 0.909 0.089 RESID 119 (T): -4.326 ----- -0.763 -0.825 -0.121 -0.006 RESID 120 (H): 0.102 ----- ----- -0.311 -3.099 -0.596 RESID 121 (N): -0.734 ----- -1.297 -2.432 0.677 -0.514 RESID 123 (P): ----- ----- 1.235 0.509 -0.445 ----- RESID 124 (I): 0.567 ----- 1.581 0.705 -1.147 -0.381 RESID 125 (P): ----- ----- -0.092 0.381 -2.261 ----- RESID 126 (V): -2.827 ----- -0.639 -0.178 -0.820 0.923 RESID 127 (G): -1.847 ----- -0.936 -0.496 ----- -0.711 RESID 128 (E): -0.394 ----- 0.766 -1.174 -1.056 -0.084 RESID 129 (I): 1.428 ----- -1.159 -0.171 -0.545 0.053 RESID 130 (Y): -2.319 ----- 1.160 -4.665 -1.964 -0.481 RESID 131 (K): -2.729 ----- -0.831 0.207 -1.099 0.072 RESID 132 (R): -1.607 ----- 0.446 -0.107 -1.655 -0.333 RESID 133 (W): 3.643 ----- -0.545 -0.873 -0.135 0.291 RESID 134 (I): -0.355 ----- -0.060 -0.816 -0.562 0.444 RESID 135 (I): 1.540 ----- 0.372 0.374 -1.104 0.595 RESID 136 (L): 1.995 ----- 1.824 0.319 -1.100 -0.022 RESID 137 (G): 1.531 ----- -0.583 -0.048 ----- 0.107 RESID 138 (L): 0.545 ----- 0.198 -0.191 -0.604 1.001 RESID 139 (N): 0.201 ----- 0.368 0.004 0.182 0.278 RESID 140 (K): -0.860 ----- -0.138 1.044 -0.415 -0.072 RESID 141 (I): -0.022 ----- 0.667 -0.887 -0.736 -0.028 RESID 142 (V): -2.165 ----- 0.908 -0.948 -1.216 0.165 RESID 143 (R): -0.741 ----- -0.310 -0.960 -1.421 -0.638 RESID 144 (M): -0.495 ----- 0.509 -0.995 -1.609 0.235 RESID 145 (Y): -1.850 ----- 1.214 -1.711 -0.303 0.016 RESID 146 (S): 4.320 ----- ----- -2.335 0.298 -0.541 RESID 147 (P): ----- ----- 1.419 0.037 -0.790 ----- RESID 148 (T): -0.933 ----- 0.940 0.885 -1.865 0.176 RESID 149 (S): 1.752 ----- 3.102 -1.576 -0.044 -0.342 RESID 150 (I): 1.519 ----- 0.474 -0.557 -0.837 0.426 RESID 151 (L): -3.720 ----- 1.213 -1.510 -0.872 -0.512 RESID 152 (D): 1.798 ----- 0.186 0.480 1.129 -0.888 RESID 153 (I): -1.604 ----- -0.964 -1.216 -1.046 -0.086 RESID 154 (R): -1.797 ----- 0.714 -0.207 -1.064 0.248 RESID 155 (Q): 1.669 ----- 0.836 -0.809 -2.678 -0.015 RESID 156 (G): 3.374 ----- -1.375 1.240 ----- 0.730 RESID 157 (P): ----- ----- -0.488 0.541 -2.430 ----- RESID 158 (K): -1.616 ----- -0.173 -1.682 -1.911 0.442 RESID 159 (E): 4.542 ----- -0.233 -0.646 0.615 -0.621 RESID 160 (P): ----- ----- 0.595 -0.245 -0.571 ----- RESID 161 (F): 3.409 ----- -0.126 0.141 -1.310 0.225 RESID 162 (R): -1.444 ----- -0.507 0.218 -0.033 0.687 RESID 163 (D): -0.855 ----- 0.716 0.076 -1.425 -0.867 RESID 164 (Y): 2.964 ----- -1.786 -1.858 -0.888 -0.080 RESID 165 (V): 1.557 ----- 0.113 -0.909 -0.577 0.224 RESID 166 (D): -1.527 ----- 0.228 -0.174 -0.173 -0.331 RESID 167 (R): -0.071 ----- 0.279 0.495 -0.073 -0.077 RESID 168 (F): 3.317 ----- 0.092 -0.217 -0.395 0.366 RESID 169 (Y): -2.727 ----- 1.570 0.890 -2.163 -0.137 RESID 170 (K): 1.505 ----- 0.471 -0.422 -0.910 -0.171 RESID 171 (T): 0.844 ----- -0.795 -0.169 -0.777 -0.276 RESID 172 (L): 0.119 ----- 0.214 -0.407 -0.343 -0.251 RESID 173 (R): -1.004 ----- 0.176 -0.609 -0.774 -0.067 RESID 174 (A): 3.213 ----- 1.464 0.844 -1.431 0.252 RESID 175 (E): -0.795 ----- ----- 1.266 -1.407 0.509 RESID 176 (Q): ----- ----- 1.513 1.375 0.750 ----- RESID 177 (A): -2.552 ----- 2.198 1.921 -3.152 0.170 RESID 178 (S): -0.085 ----- -1.355 -0.188 -0.840 -0.364 RESID 179 (Q): -1.478 ----- ----- -3.033 0.026 -0.600 RESID 182 (K): ----- ----- -1.819 ----- ----- ----- RESID 183 (N): 0.488 ----- -1.590 -2.584 -0.253 0.011 RESID 184 (A): 1.708 ----- -1.092 -1.874 -0.333 0.435 RESID 185 (A): 1.093 ----- -0.395 -2.618 -0.963 0.340 RESID 186 (T): 3.467 ----- -1.076 -1.107 -0.228 0.033 RESID 187 (E): -0.660 ----- 0.181 0.493 -1.916 0.329 RESID 188 (T): 3.129 ----- 0.545 1.137 -2.063 -0.543 RESID 189 (L): -1.185 ----- -0.283 -0.938 -0.703 -0.024 RESID 190 (L): 0.607 ----- 2.481 -0.345 -0.621 -0.090 RESID 191 (V): 2.552 ----- -1.406 0.239 -0.755 -0.092 RESID 192 (Q): -3.948 ----- -0.029 -0.180 -0.640 -0.750 RESID 193 (N): 0.564 ----- 0.906 -0.380 -1.440 -0.704 RESID 194 (A): 2.334 ----- -1.107 -0.642 -1.738 -0.257 RESID 195 (N): 0.007 ----- -2.376 -1.184 -2.732 0.764 RESID 196 (P): ----- ----- 0.781 0.251 -0.613 ----- RESID 197 (D): -0.466 ----- 0.772 0.589 -0.396 -1.320 RESID 198 (C): -3.170 ----- 0.544 1.549 -0.647 0.239 RESID 199 (K): 0.892 ----- -0.463 0.852 -1.014 0.803 RESID 200 (T): 0.718 ----- -0.140 0.453 -0.108 -0.189 RESID 201 (I): 0.996 ----- 0.117 -0.005 -0.587 -0.342 RESID 202 (L): -1.250 ----- 1.684 -0.629 -0.450 -0.084 RESID 203 (K): 0.936 ----- 1.246 0.388 -1.868 -0.050 RESID 204 (A): -0.527 ----- 1.203 1.148 -1.833 -0.345 RESID 205 (L): -1.698 ----- 0.982 1.773 -1.413 0.135 RESID 206 (G): -2.559 ----- -3.287 -0.408 ----- -0.994 RESID 207 (P): ----- ----- 0.506 -0.903 -1.159 ----- RESID 208 (G): 3.006 ----- 0.967 0.462 ----- 0.370 RESID 209 (A): -1.280 ----- 0.267 -0.446 -0.813 -0.752 RESID 210 (T): -5.268 ----- -0.055 -1.269 0.856 0.670 RESID 211 (L): -2.487 ----- 0.763 -0.796 -1.546 0.034 RESID 212 (E): -0.466 ----- 0.556 -0.171 -0.659 -0.462 RESID 213 (E): 1.781 ----- 0.928 -0.331 -0.626 0.239 RESID 214 (M): 1.278 ----- -0.935 0.031 -0.500 -0.006 RESID 215 (M): -2.052 ----- 1.550 0.466 -0.251 0.274 RESID 216 (T): 1.847 ----- -0.519 -0.590 -0.535 0.232 RESID 217 (A): -1.282 ----- 0.992 -0.010 -0.504 -0.278 RESID 218 (C): -5.001 ----- 1.508 2.060 -0.557 -0.347 RESID 219 (Q): 1.044 ----- 0.209 0.554 -1.229 0.005 RESID 220 (G): -3.828 ----- 0.500 -0.494 ----- -0.144 DATA CS_STAT_INFO N RMS: 2.406 ppm Count: 196 Average Difference: 0.132 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 206 Average Difference: -0.094 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 214 Average Difference: 0.374 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 196 Average Difference: 0.929 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.015 +/- 0.427 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.982 4.809 RESID 2 (I): C 175.063 175.063 174.662 0.401 RESID 2 (I): CA 60.065 60.065 59.729 0.336 RESID 2 (I): CB 36.867 36.867 41.211 -4.344 RESID 2 (I): H 8.831 8.831 7.979 0.852 RESID 3 (V): N 123.354 123.354 123.682 -0.328 RESID 3 (V): C 173.617 173.617 173.914 -0.297 RESID 3 (V): CA 58.823 58.823 60.646 -1.823 RESID 3 (V): CB 34.329 34.329 36.513 -2.184 RESID 3 (V): H 8.860 8.860 8.969 -0.109 RESID 4 (Q): N 122.481 122.481 121.641 0.840 RESID 4 (Q): C 176.888 176.888 175.942 0.946 RESID 4 (Q): CA 54.550 54.550 54.378 0.172 RESID 4 (Q): CB 29.830 29.830 30.769 -0.939 RESID 4 (Q): H 8.296 8.296 8.563 -0.267 RESID 5 (N): N 124.947 124.947 123.970 0.977 RESID 5 (N): C 177.119 177.119 177.012 0.107 RESID 5 (N): CA 50.735 50.735 53.887 -3.152 RESID 5 (N): CB 38.044 38.044 38.842 -0.798 RESID 5 (N): H 8.826 8.826 8.821 0.005 RESID 6 (L): N 119.183 119.183 122.217 -3.034 RESID 6 (L): C 178.117 178.117 177.013 1.104 RESID 6 (L): CA 56.988 56.988 57.214 -0.226 RESID 6 (L): CB 40.486 40.486 41.983 -1.498 RESID 6 (L): H 8.105 8.105 8.519 -0.414 RESID 7 (Q): N 116.388 116.388 117.256 -0.868 RESID 7 (Q): C 176.227 176.227 176.070 0.157 RESID 7 (Q): CA 55.791 55.791 55.678 0.113 RESID 7 (Q): CB 27.704 27.704 28.603 -0.899 RESID 7 (Q): H 7.501 7.501 8.337 -0.836 RESID 8 (G): N 108.183 108.183 107.222 0.961 RESID 8 (G): C 174.173 174.173 173.905 0.268 RESID 8 (G): CA 45.064 45.064 45.213 -0.149 RESID 8 (G): H 8.026 8.026 7.617 0.409 RESID 9 (Q): N 120.487 120.487 119.115 1.372 RESID 9 (Q): C 175.131 175.131 175.499 -0.368 RESID 9 (Q): CA 53.886 53.886 55.067 -1.181 RESID 9 (Q): CB 28.735 28.735 29.242 -0.507 RESID 9 (Q): H 7.851 7.851 8.008 -0.157 RESID 10 (M): N 121.210 121.210 122.616 -1.406 RESID 10 (M): C 175.932 175.932 176.067 -0.135 RESID 10 (M): CA 53.785 53.785 54.335 -0.550 RESID 10 (M): CB 30.347 30.347 31.096 -0.749 RESID 10 (M): H 8.400 8.400 8.631 -0.231 RESID 11 (V): N 120.416 120.416 124.046 -3.630 RESID 11 (V): C 174.205 174.205 174.255 -0.050 RESID 11 (V): CA 59.235 59.235 58.937 0.298 RESID 11 (V): CB 34.596 34.596 36.244 -1.648 RESID 11 (V): H 9.040 9.040 8.998 0.042 RESID 12 (H): N 121.909 121.909 123.187 -1.278 RESID 12 (H): CA 56.870 56.870 56.101 0.769 RESID 12 (H): CB 31.668 31.668 30.739 0.929 RESID 12 (H): H 8.642 8.642 8.502 0.140 RESID 13 (Q): N 126.082 126.082 126.983 -0.901 RESID 13 (Q): C 173.720 173.720 173.724 -0.004 RESID 13 (Q): CA 53.626 53.626 54.065 -0.439 RESID 13 (Q): CB 31.475 31.475 30.871 0.604 RESID 13 (Q): H 7.896 7.896 7.731 0.165 RESID 14 (A): N 125.781 125.781 128.709 -2.928 RESID 14 (A): C 178.131 178.131 178.002 0.129 RESID 14 (A): CA 51.739 51.739 52.274 -0.535 RESID 14 (A): CB 18.009 18.009 19.590 -1.581 RESID 14 (A): H 8.247 8.247 8.341 -0.094 RESID 15 (I): N 121.877 121.877 122.207 -0.330 RESID 15 (I): C 174.650 174.650 176.509 -1.859 RESID 15 (I): CA 61.603 61.603 61.838 -0.235 RESID 15 (I): CB 37.613 37.613 38.286 -0.673 RESID 15 (I): H 8.202 8.202 8.472 -0.270 RESID 16 (S): N 123.697 123.697 122.477 1.220 RESID 16 (S): C 174.298 174.298 174.308 -0.010 RESID 16 (S): CA 55.836 55.836 56.697 -0.861 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.405 -0.021 RESID 17 (P): C 178.827 178.827 178.200 0.627 RESID 17 (P): CA 64.869 64.869 65.317 -0.448 RESID 17 (P): CB 31.142 31.142 31.823 -0.681 RESID 18 (R): N 116.504 116.504 117.082 -0.578 RESID 18 (R): C 179.351 179.351 178.281 1.070 RESID 18 (R): CA 58.833 58.833 59.024 -0.191 RESID 18 (R): CB 28.926 28.926 29.736 -0.810 RESID 18 (R): H 7.897 7.897 7.644 0.253 RESID 19 (T): N 119.908 119.908 118.095 1.813 RESID 19 (T): C 175.817 175.817 176.633 -0.816 RESID 19 (T): CA 65.762 65.762 66.940 -1.178 RESID 19 (T): CB 67.762 67.762 68.514 -0.752 RESID 19 (T): H 7.618 7.618 7.386 0.232 RESID 20 (L): N 121.346 121.346 121.307 0.039 RESID 20 (L): C 178.591 178.591 178.854 -0.263 RESID 20 (L): CA 57.830 57.830 58.601 -0.771 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.410 -0.454 RESID 21 (N): N 116.331 116.331 117.612 -1.281 RESID 21 (N): C 177.526 177.526 177.634 -0.108 RESID 21 (N): CA 55.679 55.679 56.550 -0.870 RESID 21 (N): CB 37.657 37.657 38.200 -0.543 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.750 -1.224 RESID 22 (A): CA 54.428 54.428 55.112 -0.684 RESID 22 (A): CB 17.409 17.409 18.122 -0.713 RESID 22 (A): H 7.702 7.702 8.041 -0.339 RESID 23 (W): C 175.906 175.906 178.105 -2.199 RESID 23 (W): CA 58.122 58.122 60.197 -2.075 RESID 23 (W): CB 29.341 29.341 29.883 -0.542 RESID 24 (V): N 118.480 118.480 118.406 0.074 RESID 24 (V): C 178.306 178.306 177.875 0.431 RESID 24 (V): CA 66.097 66.097 66.081 0.017 RESID 24 (V): CB 30.675 30.675 31.212 -0.537 RESID 24 (V): H 8.221 8.221 8.128 0.093 RESID 25 (K): N 118.035 118.035 121.480 -3.445 RESID 25 (K): C 178.704 178.704 178.618 0.086 RESID 25 (K): CA 58.386 58.386 59.436 -1.050 RESID 25 (K): CB 30.792 30.792 32.320 -1.528 RESID 25 (K): H 7.698 7.698 7.518 0.180 RESID 26 (V): C 177.469 177.469 177.837 -0.368 RESID 26 (V): CA 65.601 65.601 66.774 -1.173 RESID 27 (V): N 120.533 120.533 118.901 1.632 RESID 27 (V): C 179.017 179.017 177.765 1.252 RESID 27 (V): CA 65.302 65.302 66.126 -0.824 RESID 27 (V): CB 29.846 29.846 30.767 -0.920 RESID 27 (V): H 7.246 7.246 7.384 -0.138 RESID 28 (E): N 119.999 119.999 118.957 1.042 RESID 28 (E): C 178.548 178.548 179.172 -0.624 RESID 28 (E): CA 58.829 58.829 59.302 -0.473 RESID 28 (E): CB 28.996 28.996 29.531 -0.535 RESID 28 (E): H 8.163 8.163 7.548 0.615 RESID 29 (E): N 116.358 116.358 118.443 -2.085 RESID 29 (E): C 178.425 178.425 178.772 -0.347 RESID 29 (E): CA 58.042 58.042 58.104 -0.062 RESID 29 (E): CB 29.953 29.953 30.297 -0.344 RESID 29 (E): H 8.002 8.002 8.024 -0.022 RESID 30 (K): N 115.943 115.943 120.075 -4.132 RESID 30 (K): C 176.723 176.723 175.741 0.982 RESID 30 (K): CA 54.979 54.979 54.098 0.881 RESID 30 (K): CB 31.428 31.428 29.912 1.516 RESID 30 (K): H 8.310 8.310 8.310 0.000 RESID 31 (A): N 123.665 123.665 123.557 0.108 RESID 31 (A): C 174.015 174.015 177.014 -2.999 RESID 31 (A): CA 52.642 52.642 54.607 -1.965 RESID 31 (A): CB 16.588 16.588 18.179 -1.591 RESID 31 (A): H 7.781 7.781 7.343 0.438 RESID 32 (F): N 113.862 113.862 113.781 0.081 RESID 32 (F): C 174.661 174.661 174.298 0.363 RESID 32 (F): CA 57.609 57.609 54.452 3.157 RESID 32 (F): CB 36.578 36.578 37.784 -1.206 RESID 32 (F): H 7.179 7.179 7.246 -0.067 RESID 33 (S): N 114.864 114.864 119.933 -5.069 RESID 33 (S): C 173.330 173.330 174.796 -1.466 RESID 33 (S): CA 56.575 56.575 56.464 0.111 RESID 33 (S): CB 62.710 62.710 63.021 -0.311 RESID 33 (S): H 7.105 7.105 7.496 -0.391 RESID 34 (P): C 178.587 178.587 178.464 0.123 RESID 34 (P): CA 65.758 65.758 65.439 0.319 RESID 34 (P): CB 30.853 30.853 31.883 -1.030 RESID 35 (E): N 116.240 116.240 115.763 0.477 RESID 35 (E): C 177.344 177.344 178.488 -1.144 RESID 35 (E): CA 58.325 58.325 59.026 -0.701 RESID 35 (E): CB 28.896 28.896 28.725 0.171 RESID 35 (E): H 8.506 8.506 8.749 -0.243 RESID 36 (V): N 117.206 117.206 119.759 -2.553 RESID 36 (V): C 176.812 176.812 178.007 -1.195 RESID 36 (V): CA 64.643 64.643 66.180 -1.536 RESID 36 (V): CB 30.708 30.708 31.268 -0.560 RESID 36 (V): H 8.179 8.179 8.032 0.147 RESID 37 (I): N 119.576 119.576 120.526 -0.950 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.267 0.027 RESID 37 (I): CB 34.031 34.031 35.468 -1.437 RESID 37 (I): H 7.438 7.438 7.532 -0.094 RESID 38 (P): C 180.208 180.208 178.869 1.339 RESID 38 (P): CA 64.991 64.991 66.027 -1.036 RESID 38 (P): CB 29.647 29.647 31.405 -1.758 RESID 39 (M): N 116.413 116.413 117.177 -0.764 RESID 39 (M): C 177.328 177.328 178.436 -1.108 RESID 39 (M): CA 57.774 57.774 57.514 0.260 RESID 39 (M): CB 31.107 31.107 31.765 -0.658 RESID 39 (M): H 7.024 7.024 7.613 -0.589 RESID 40 (F): N 120.989 120.989 121.136 -0.147 RESID 40 (F): C 178.739 178.739 177.326 1.413 RESID 40 (F): CA 61.458 61.458 61.653 -0.195 RESID 40 (F): CB 37.571 37.571 38.795 -1.224 RESID 40 (F): H 8.736 8.736 8.888 -0.152 RESID 41 (S): N 114.834 114.834 114.604 0.230 RESID 41 (S): C 175.784 175.784 175.440 0.344 RESID 41 (S): CA 61.979 61.979 60.849 1.130 RESID 41 (S): H 8.329 8.329 8.006 0.323 RESID 42 (A): N 122.458 122.458 122.755 -0.297 RESID 42 (A): C 180.324 180.324 180.212 0.112 RESID 42 (A): CA 54.372 54.372 54.655 -0.283 RESID 42 (A): CB 17.418 17.418 18.881 -1.462 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.431 0.237 RESID 44 (S): C 174.789 174.789 174.238 0.551 RESID 44 (S): CA 57.032 57.032 57.075 -0.043 RESID 44 (S): CB 62.801 62.801 63.059 -0.259 RESID 44 (S): H 7.079 7.079 7.282 -0.203 RESID 45 (E): N 125.622 125.622 123.660 1.962 RESID 45 (E): C 178.227 178.227 177.669 0.558 RESID 45 (E): CA 57.752 57.752 57.542 0.210 RESID 45 (E): CB 28.288 28.288 29.532 -1.244 RESID 45 (E): H 7.015 7.015 7.190 -0.175 RESID 46 (G): N 115.828 115.828 112.280 3.548 RESID 46 (G): C 174.318 174.318 173.761 0.557 RESID 46 (G): CA 45.438 45.438 45.261 0.177 RESID 46 (G): H 9.212 9.212 8.573 0.639 RESID 47 (A): N 120.284 120.284 124.941 -4.657 RESID 47 (A): C 178.457 178.457 177.265 1.192 RESID 47 (A): CA 52.699 52.699 52.031 0.668 RESID 47 (A): CB 19.291 19.291 19.455 -0.164 RESID 47 (A): H 7.416 7.416 7.507 -0.091 RESID 48 (T): N 109.449 109.449 116.078 -6.629 RESID 48 (T): C 174.625 174.625 174.744 -0.119 RESID 48 (T): CA 59.499 59.499 60.217 -0.718 RESID 48 (T): CB 68.913 68.913 68.342 0.571 RESID 48 (T): H 8.718 8.718 8.090 0.628 RESID 49 (P): C 176.943 176.943 178.452 -1.509 RESID 49 (P): CA 66.751 66.751 66.416 0.335 RESID 49 (P): CB 29.736 29.736 31.620 -1.884 RESID 50 (Q): N 116.424 116.424 117.331 -0.907 RESID 50 (Q): C 178.919 178.919 177.912 1.007 RESID 50 (Q): CA 59.693 59.693 59.024 0.669 RESID 50 (Q): CB 28.084 28.084 27.965 0.119 RESID 50 (Q): H 8.342 8.342 7.921 0.421 RESID 51 (D): N 120.826 120.826 120.789 0.037 RESID 51 (D): C 178.224 178.224 179.031 -0.807 RESID 51 (D): CA 57.228 57.228 57.330 -0.102 RESID 51 (D): CB 40.617 40.617 40.464 0.153 RESID 51 (D): H 7.919 7.919 7.716 0.203 RESID 52 (L): N 120.317 120.317 119.815 0.502 RESID 52 (L): C 178.982 178.982 178.956 0.026 RESID 52 (L): CA 57.690 57.690 58.120 -0.430 RESID 52 (L): CB 39.442 39.442 41.742 -2.300 RESID 52 (L): H 8.039 8.039 8.305 -0.266 RESID 53 (N): N 118.163 118.163 117.363 0.800 RESID 53 (N): C 178.149 178.149 177.557 0.592 RESID 53 (N): CA 56.040 56.040 56.048 -0.008 RESID 53 (N): CB 36.716 36.716 38.376 -1.660 RESID 53 (N): H 8.595 8.595 8.383 0.212 RESID 54 (T): N 120.183 120.183 118.093 2.090 RESID 54 (T): C 177.093 177.093 176.863 0.230 RESID 54 (T): CA 66.747 66.747 66.867 -0.119 RESID 54 (T): CB 67.605 67.605 68.788 -1.183 RESID 54 (T): H 8.362 8.362 7.993 0.369 RESID 55 (M): N 120.374 120.374 120.281 0.093 RESID 55 (M): C 179.477 179.477 179.385 0.092 RESID 55 (M): CA 59.922 59.922 59.545 0.377 RESID 55 (M): CB 32.091 32.091 32.530 -0.439 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.960 0.074 RESID 56 (L): C 178.977 178.977 179.082 -0.105 RESID 56 (L): CA 57.690 57.690 58.165 -0.475 RESID 56 (L): CB 40.223 40.223 41.406 -1.183 RESID 56 (L): H 8.525 8.525 8.057 0.468 RESID 57 (N): N 116.447 116.447 117.464 -1.017 RESID 57 (N): C 177.102 177.102 177.316 -0.214 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.643 -1.153 RESID 57 (N): H 8.375 8.375 8.556 -0.180 RESID 58 (T): N 111.724 111.724 115.024 -3.300 RESID 58 (T): C 174.958 174.958 175.918 -0.960 RESID 58 (T): CA 63.653 63.653 65.261 -1.608 RESID 58 (T): CB 68.986 68.986 69.132 -0.146 RESID 58 (T): H 7.483 7.483 7.823 -0.340 RESID 59 (V): N 120.153 120.153 115.096 5.057 RESID 59 (V): C 175.994 175.994 176.967 -0.973 RESID 59 (V): CA 62.564 62.564 60.490 2.074 RESID 59 (V): CB 30.523 30.523 31.773 -1.250 RESID 59 (V): H 7.307 7.307 7.498 -0.191 RESID 60 (G): N 113.309 113.309 110.658 2.651 RESID 60 (G): C 174.472 174.472 175.307 -0.835 RESID 60 (G): CA 44.892 44.892 47.242 -2.350 RESID 60 (G): H 8.197 8.197 7.546 0.651 RESID 61 (G): N 108.981 108.981 108.458 0.523 RESID 61 (G): C 173.931 173.931 175.400 -1.469 RESID 61 (G): CA 44.938 44.938 46.022 -1.084 RESID 61 (G): H 8.205 8.205 8.371 -0.166 RESID 62 (H): N 119.423 119.423 122.271 -2.848 RESID 62 (H): CA 55.375 55.375 56.043 -0.668 RESID 62 (H): CB 28.338 28.338 27.861 0.477 RESID 62 (H): H 8.249 8.249 7.790 0.459 RESID 63 (Q): N 120.112 120.112 125.005 -4.893 RESID 63 (Q): C 178.619 178.619 177.544 1.075 RESID 63 (Q): CA 60.016 60.016 59.650 0.366 RESID 63 (Q): CB 27.470 27.470 28.950 -1.480 RESID 63 (Q): H 8.312 8.312 7.912 0.400 RESID 64 (A): N 122.070 122.070 121.933 0.137 RESID 64 (A): C 180.645 180.645 179.274 1.371 RESID 64 (A): CA 54.363 54.363 54.906 -0.543 RESID 64 (A): CB 16.830 16.830 17.946 -1.116 RESID 64 (A): H 8.646 8.646 8.441 0.205 RESID 65 (A): N 122.101 122.101 121.828 0.273 RESID 65 (A): C 179.165 179.165 179.216 -0.051 RESID 65 (A): CA 54.323 54.323 54.883 -0.560 RESID 65 (A): CB 17.403 17.403 18.417 -1.014 RESID 65 (A): H 7.938 7.938 8.197 -0.259 RESID 66 (M): N 115.922 115.922 118.950 -3.028 RESID 66 (M): C 179.437 179.437 178.037 1.400 RESID 66 (M): CA 56.210 56.210 58.979 -2.769 RESID 66 (M): CB 29.680 29.680 32.557 -2.877 RESID 66 (M): H 8.328 8.328 8.464 -0.136 RESID 67 (Q): N 120.598 120.598 119.604 0.994 RESID 67 (Q): C 178.374 178.374 178.449 -0.075 RESID 67 (Q): CA 58.420 58.420 59.145 -0.725 RESID 67 (Q): CB 26.882 26.882 28.674 -1.792 RESID 67 (Q): H 8.174 8.174 8.137 0.037 RESID 68 (M): N 119.693 119.693 118.207 1.486 RESID 68 (M): C 179.669 179.669 179.074 0.595 RESID 68 (M): CA 58.406 58.406 57.473 0.933 RESID 68 (M): CB 31.717 31.717 31.978 -0.261 RESID 68 (M): H 7.557 7.557 7.739 -0.182 RESID 69 (L): N 123.248 123.248 120.044 3.204 RESID 69 (L): C 178.454 178.454 178.936 -0.482 RESID 69 (L): CA 58.521 58.521 58.019 0.502 RESID 69 (L): CB 40.712 40.712 41.146 -0.434 RESID 69 (L): H 8.287 8.287 8.480 -0.193 RESID 70 (K): N 119.528 119.528 120.422 -0.894 RESID 70 (K): C 178.891 178.891 178.709 0.182 RESID 70 (K): CA 59.369 59.369 60.342 -0.973 RESID 70 (K): CB 30.800 30.800 32.318 -1.518 RESID 70 (K): H 8.306 8.306 8.386 -0.080 RESID 71 (E): N 119.059 119.059 118.171 0.888 RESID 71 (E): C 179.464 179.464 179.263 0.201 RESID 71 (E): CA 59.103 59.103 59.385 -0.282 RESID 71 (E): CB 28.395 28.395 29.581 -1.186 RESID 71 (E): H 8.163 8.163 7.967 0.196 RESID 72 (T): N 117.976 117.976 117.398 0.578 RESID 72 (T): C 175.916 175.916 176.308 -0.392 RESID 72 (T): CA 66.907 66.907 67.326 -0.419 RESID 72 (T): CB 68.163 68.163 68.799 -0.636 RESID 72 (T): H 7.794 7.794 7.701 0.093 RESID 73 (I): N 122.293 122.293 121.867 0.426 RESID 73 (I): C 176.844 176.844 177.549 -0.705 RESID 73 (I): CA 65.347 65.347 65.585 -0.238 RESID 73 (I): CB 37.020 37.020 37.935 -0.915 RESID 73 (I): H 8.260 8.260 8.511 -0.251 RESID 74 (N): N 116.956 116.956 117.683 -0.727 RESID 74 (N): C 178.642 178.642 177.498 1.144 RESID 74 (N): CA 55.588 55.588 56.563 -0.975 RESID 74 (N): CB 37.023 37.023 38.360 -1.337 RESID 74 (N): H 8.165 8.165 8.529 -0.364 RESID 75 (E): N 122.128 122.128 120.288 1.840 RESID 75 (E): C 179.549 179.549 178.781 0.768 RESID 75 (E): CA 58.896 58.896 59.060 -0.164 RESID 75 (E): CB 28.408 28.408 29.263 -0.855 RESID 75 (E): H 7.915 7.915 7.860 0.055 RESID 76 (E): N 120.857 120.857 118.738 2.119 RESID 76 (E): C 179.419 179.419 178.481 0.938 RESID 76 (E): CA 57.647 57.647 58.259 -0.612 RESID 76 (E): CB 26.078 26.078 28.329 -2.251 RESID 76 (E): H 8.090 8.090 8.116 -0.026 RESID 77 (A): N 124.318 124.318 121.293 3.025 RESID 77 (A): C 178.886 178.886 179.595 -0.709 RESID 77 (A): CA 54.437 54.437 54.871 -0.434 RESID 77 (A): CB 16.640 16.640 17.980 -1.341 RESID 77 (A): H 8.246 8.246 7.937 0.309 RESID 78 (A): N 119.667 119.667 120.608 -0.941 RESID 78 (A): C 181.374 181.374 179.607 1.767 RESID 78 (A): CA 54.261 54.261 54.771 -0.510 RESID 78 (A): CB 16.777 16.777 18.315 -1.538 RESID 78 (A): H 7.439 7.439 7.618 -0.179 RESID 79 (E): N 121.472 121.472 118.587 2.885 RESID 79 (E): C 178.435 178.435 178.536 -0.101 RESID 79 (E): CA 58.099 58.099 58.608 -0.509 RESID 79 (E): CB 28.086 28.086 29.236 -1.150 RESID 79 (E): H 7.696 7.696 7.695 0.001 RESID 80 (W): N 121.572 121.572 123.019 -1.447 RESID 80 (W): C 179.617 179.617 177.832 1.785 RESID 80 (W): CA 61.361 61.361 60.717 0.644 RESID 80 (W): CB 28.839 28.839 29.578 -0.739 RESID 80 (W): H 8.413 8.413 8.848 -0.435 RESID 81 (D): N 120.002 120.002 119.592 0.410 RESID 81 (D): C 178.558 178.558 178.135 0.423 RESID 81 (D): CA 57.136 57.136 56.813 0.323 RESID 81 (D): CB 38.951 38.951 40.476 -1.525 RESID 81 (D): H 8.161 8.161 8.196 -0.035 RESID 82 (R): N 121.010 121.010 119.105 1.905 RESID 82 (R): C 178.218 178.218 178.402 -0.184 RESID 82 (R): CA 58.773 58.773 57.938 0.835 RESID 82 (R): CB 29.605 29.605 29.824 -0.219 RESID 82 (R): H 7.766 7.766 7.361 0.405 RESID 83 (L): N 117.107 117.107 117.059 0.048 RESID 83 (L): C 176.303 176.303 176.741 -0.438 RESID 83 (L): CA 54.728 54.728 56.438 -1.710 RESID 83 (L): CB 41.570 41.570 42.468 -0.898 RESID 83 (L): H 7.525 7.525 7.714 -0.189 RESID 84 (H): N 117.358 117.358 115.689 1.669 RESID 84 (H): CA 52.667 52.667 52.602 0.065 RESID 84 (H): CB 26.492 26.492 28.726 -2.233 RESID 84 (H): H 7.603 7.603 7.677 -0.074 RESID 85 (P): C 177.121 177.121 177.143 -0.022 RESID 85 (P): CA 62.693 62.693 62.376 0.317 RESID 85 (P): CB 30.970 30.970 32.214 -1.244 RESID 86 (V): N 121.059 121.059 120.532 0.527 RESID 86 (V): C 176.303 176.303 175.769 0.534 RESID 86 (V): CA 61.702 61.702 62.940 -1.238 RESID 86 (V): CB 31.957 31.957 32.373 -0.416 RESID 86 (V): H 8.126 8.126 8.165 -0.039 RESID 87 (H): N 125.415 125.415 125.318 0.097 RESID 87 (H): CA 55.425 55.425 55.422 0.002 RESID 87 (H): CB 29.192 29.192 30.368 -1.176 RESID 87 (H): H 8.746 8.746 8.553 0.193 RESID 88 (A): N 127.648 127.648 127.675 -0.027 RESID 88 (A): C 177.480 177.480 177.637 -0.157 RESID 88 (A): CA 51.855 51.855 52.654 -0.798 RESID 88 (A): CB 18.400 18.400 19.185 -0.785 RESID 88 (A): H 8.377 8.377 8.556 -0.179 RESID 89 (G): N 109.302 109.302 108.858 0.444 RESID 89 (G): C 171.236 171.236 173.029 -1.793 RESID 89 (G): CA 43.948 43.948 44.004 -0.056 RESID 89 (G): H 7.929 7.929 8.183 -0.254 RESID 90 (P): C 176.953 176.953 176.192 0.761 RESID 90 (P): CA 62.511 62.511 62.608 -0.097 RESID 90 (P): CB 31.228 31.228 32.465 -1.237 RESID 91 (I): N 122.181 122.181 122.085 0.096 RESID 91 (I): C 175.776 175.776 176.102 -0.326 RESID 91 (I): CA 59.711 59.711 59.733 -0.023 RESID 91 (I): CB 37.679 37.679 37.869 -0.190 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.543 0.203 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.918 -0.864 RESID 92 (A): CB 17.059 17.059 18.511 -1.452 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.170 0.995 RESID 93 (P): CA 63.580 63.580 64.474 -0.894 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.863 8.412 RESID 94 (G): C 174.269 174.269 173.783 0.486 RESID 94 (G): CA 44.895 44.895 44.926 -0.031 RESID 94 (G): H 8.610 8.610 8.149 0.461 RESID 95 (Q): N 120.052 120.052 118.392 1.660 RESID 95 (Q): C 175.195 175.195 175.185 0.010 RESID 95 (Q): CA 54.175 54.175 54.162 0.013 RESID 95 (Q): CB 28.925 28.925 31.317 -2.392 RESID 95 (Q): H 7.785 7.785 7.887 -0.102 RESID 96 (M): N 121.572 121.572 119.807 1.765 RESID 96 (M): C 176.072 176.072 175.386 0.686 RESID 96 (M): CA 54.297 54.297 54.279 0.018 RESID 96 (M): CB 33.491 33.491 34.880 -1.389 RESID 96 (M): H 8.414 8.414 8.332 0.082 RESID 97 (R): N 123.907 123.907 127.048 -3.141 RESID 97 (R): C 174.875 174.875 175.834 -0.959 RESID 97 (R): CA 54.851 54.851 56.658 -1.807 RESID 97 (R): CB 29.102 29.102 31.460 -2.358 RESID 97 (R): H 8.664 8.664 8.551 0.113 RESID 98 (E): N 123.482 123.482 124.685 -1.203 RESID 98 (E): C 174.698 174.698 175.238 -0.540 RESID 98 (E): CA 53.830 53.830 54.784 -0.954 RESID 98 (E): CB 28.870 28.870 29.754 -0.884 RESID 98 (E): H 8.642 8.642 8.754 -0.112 RESID 99 (P): C 177.311 177.311 176.496 0.815 RESID 99 (P): CA 62.255 62.255 62.042 0.213 RESID 100 (R): N 122.208 122.208 120.451 1.757 RESID 100 (R): C 178.541 178.541 178.481 0.060 RESID 100 (R): CA 52.801 52.801 55.167 -2.366 RESID 100 (R): CB 29.642 29.642 31.840 -2.198 RESID 100 (R): H 9.697 9.697 8.777 0.920 RESID 101 (G): N 117.170 117.170 109.241 7.929 RESID 101 (G): C 176.082 176.082 176.066 0.016 RESID 101 (G): CA 48.020 48.020 47.347 0.673 RESID 101 (G): H 11.573 11.573 9.273 2.300 RESID 102 (S): N 115.094 115.094 115.548 -0.454 RESID 102 (S): C 176.937 176.937 175.810 1.127 RESID 102 (S): CA 60.434 60.434 61.145 -0.711 RESID 102 (S): CB 61.273 61.273 62.273 -1.000 RESID 102 (S): H 9.196 9.196 8.423 0.773 RESID 103 (D): N 123.328 123.328 123.772 -0.444 RESID 103 (D): C 179.792 179.792 178.057 1.735 RESID 103 (D): CA 56.436 56.436 57.027 -0.591 RESID 103 (D): CB 40.620 40.620 40.371 0.249 RESID 103 (D): H 7.310 7.310 7.337 -0.027 RESID 104 (I): N 126.102 126.102 119.018 7.084 RESID 104 (I): C 172.720 172.720 176.502 -3.782 RESID 104 (I): CA 65.307 65.307 63.981 1.326 RESID 104 (I): CB 35.733 35.733 37.414 -1.681 RESID 104 (I): H 7.372 7.372 7.414 -0.042 RESID 105 (A): N 112.554 112.554 118.236 -5.682 RESID 105 (A): C 177.247 177.247 177.565 -0.318 RESID 105 (A): CA 50.100 50.100 51.626 -1.526 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.536 -0.632 RESID 106 (G): N 102.538 102.538 106.866 -4.328 RESID 106 (G): C 173.806 173.806 175.570 -1.764 RESID 106 (G): CA 44.927 44.927 45.737 -0.810 RESID 106 (G): H 6.898 6.898 7.260 -0.362 RESID 107 (T): N 113.544 113.544 114.894 -1.350 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.989 -1.473 RESID 107 (T): CB 68.163 68.163 68.905 -0.742 RESID 107 (T): H 8.163 8.163 7.923 0.240 RESID 108 (T): N 106.573 106.573 111.980 -5.407 RESID 108 (T): C 173.268 173.268 173.966 -0.698 RESID 108 (T): CA 60.605 60.605 61.749 -1.144 RESID 108 (T): CB 68.841 68.841 69.745 -0.904 RESID 108 (T): H 7.075 7.075 7.589 -0.514 RESID 109 (S): N 112.536 112.536 116.155 -3.619 RESID 109 (S): C 174.094 174.094 173.198 0.896 RESID 109 (S): CA 53.701 53.701 57.291 -3.590 RESID 109 (S): CB 65.895 65.895 64.684 1.211 RESID 109 (S): H 7.060 7.060 7.906 -0.846 RESID 110 (T): N 113.004 113.004 116.829 -3.825 RESID 110 (T): C 175.876 175.876 175.439 0.437 RESID 110 (T): CA 59.162 59.162 61.623 -2.461 RESID 110 (T): CB 70.769 70.769 70.217 0.552 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.967 122.967 125.647 -2.680 RESID 111 (L): C 178.174 178.174 178.364 -0.190 RESID 111 (L): CA 56.860 56.860 57.962 -1.102 RESID 111 (L): CB 39.984 39.984 41.551 -1.567 RESID 111 (L): H 8.741 8.741 8.593 0.148 RESID 112 (Q): N 116.024 116.024 117.905 -1.881 RESID 112 (Q): C 179.694 179.694 178.044 1.650 RESID 112 (Q): CA 59.104 59.104 59.651 -0.547 RESID 112 (Q): CB 26.831 26.831 27.733 -0.902 RESID 112 (Q): H 8.081 8.081 8.679 -0.598 RESID 113 (E): N 121.141 121.141 118.965 2.176 RESID 113 (E): C 177.759 177.759 178.965 -1.206 RESID 113 (E): CA 58.358 58.358 59.397 -1.039 RESID 113 (E): CB 28.283 28.283 28.997 -0.714 RESID 113 (E): H 7.593 7.593 8.438 -0.845 RESID 114 (Q): N 118.198 118.198 119.512 -1.314 RESID 114 (Q): C 178.242 178.242 178.792 -0.550 RESID 114 (Q): CA 59.583 59.583 59.354 0.229 RESID 114 (Q): CB 26.944 26.944 28.903 -1.959 RESID 114 (Q): H 7.933 7.933 8.176 -0.243 RESID 115 (I): N 118.448 118.448 120.046 -1.598 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.155 65.155 64.958 0.197 RESID 115 (I): CB 37.279 37.279 37.730 -0.451 RESID 115 (I): H 8.568 8.568 8.628 -0.060 RESID 116 (G): N 111.302 111.302 107.984 3.318 RESID 116 (G): C 176.050 176.050 176.763 -0.713 RESID 116 (G): CA 46.771 46.771 46.907 -0.136 RESID 116 (G): H 8.091 8.091 8.211 -0.120 RESID 117 (W): N 121.876 121.876 123.436 -1.560 RESID 117 (W): C 178.942 178.942 178.239 0.703 RESID 117 (W): CA 61.621 61.621 59.692 1.929 RESID 117 (W): CB 26.857 26.857 29.297 -2.440 RESID 117 (W): H 8.199 8.199 8.036 0.163 RESID 118 (M): N 116.528 116.528 117.667 -1.139 RESID 118 (M): C 177.384 177.384 177.271 0.113 RESID 118 (M): CA 59.275 59.275 58.858 0.417 RESID 118 (M): CB 33.959 33.959 33.047 0.912 RESID 118 (M): H 8.442 8.442 8.347 0.095 RESID 119 (T): N 105.036 105.036 109.273 -4.237 RESID 119 (T): C 173.698 173.698 174.463 -0.765 RESID 119 (T): CA 60.667 60.667 61.510 -0.843 RESID 119 (T): CB 69.513 69.513 69.627 -0.114 RESID 119 (T): H 7.840 7.840 7.840 -0.000 RESID 120 (H): N 123.828 123.828 123.755 0.073 RESID 120 (H): CA 56.865 56.865 57.017 -0.152 RESID 120 (H): CB 28.064 28.064 31.133 -3.069 RESID 120 (H): H 7.160 7.160 7.770 -0.610 RESID 121 (N): N 119.862 119.862 120.254 -0.392 RESID 121 (N): C 172.676 172.676 173.685 -1.009 RESID 121 (N): CA 48.832 48.832 50.940 -2.107 RESID 121 (N): CB 39.097 39.097 38.391 0.706 RESID 121 (N): H 7.310 7.310 7.305 0.005 RESID 123 (P): C 177.534 177.534 176.277 1.257 RESID 123 (P): CA 63.741 63.741 63.412 0.329 RESID 123 (P): CB 31.775 31.775 32.219 -0.444 RESID 124 (I): N 122.925 122.925 122.356 0.569 RESID 124 (I): C 176.283 176.283 174.707 1.576 RESID 124 (I): CA 58.730 58.730 58.089 0.641 RESID 124 (I): CB 37.233 37.233 38.419 -1.185 RESID 124 (I): H 8.174 8.174 8.564 -0.390 RESID 125 (P): C 176.868 176.868 176.956 -0.088 RESID 125 (P): CA 62.385 62.385 62.007 0.378 RESID 125 (P): CB 27.782 27.782 30.044 -2.262 RESID 126 (V): N 116.272 116.272 119.091 -2.819 RESID 126 (V): C 176.584 176.584 177.222 -0.638 RESID 126 (V): CA 65.369 65.369 65.532 -0.163 RESID 126 (V): CB 29.835 29.835 30.651 -0.816 RESID 126 (V): H 8.968 8.968 8.044 0.924 RESID 127 (G): N 106.453 106.453 108.302 -1.849 RESID 127 (G): C 174.703 174.703 175.636 -0.933 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.360 -0.711 RESID 128 (E): N 121.659 121.659 122.058 -0.399 RESID 128 (E): C 179.564 179.564 178.799 0.765 RESID 128 (E): CA 57.803 57.803 58.978 -1.175 RESID 128 (E): CB 28.427 28.427 29.487 -1.060 RESID 128 (E): H 7.491 7.491 7.578 -0.087 RESID 129 (I): N 121.519 121.519 120.104 1.415 RESID 129 (I): C 176.160 176.160 177.336 -1.176 RESID 129 (I): CA 64.796 64.796 64.979 -0.183 RESID 129 (I): CB 37.048 37.048 37.621 -0.573 RESID 129 (I): H 7.994 7.994 7.951 0.043 RESID 130 (Y): N 117.160 117.160 119.490 -2.330 RESID 130 (Y): C 178.253 178.253 177.106 1.147 RESID 130 (Y): CA 55.169 55.169 59.848 -4.679 RESID 130 (Y): CB 35.832 35.832 37.798 -1.966 RESID 130 (Y): H 7.161 7.161 7.653 -0.492 RESID 131 (K): N 116.788 116.788 119.492 -2.704 RESID 131 (K): C 177.725 177.725 178.586 -0.861 RESID 131 (K): CA 59.987 59.987 59.775 0.212 RESID 131 (K): CB 31.065 31.065 32.172 -1.107 RESID 131 (K): H 7.892 7.892 7.824 0.068 RESID 132 (R): N 118.026 118.026 119.649 -1.623 RESID 132 (R): C 179.174 179.174 178.766 0.408 RESID 132 (R): CA 59.443 59.443 59.593 -0.150 RESID 132 (R): CB 28.352 28.352 30.032 -1.680 RESID 132 (R): H 7.443 7.443 7.780 -0.337 RESID 133 (W): N 122.221 122.221 118.565 3.656 RESID 133 (W): C 178.412 178.412 178.943 -0.531 RESID 133 (W): CA 57.964 57.964 58.872 -0.908 RESID 133 (W): CB 28.473 28.473 28.601 -0.128 RESID 133 (W): H 7.838 7.838 7.553 0.285 RESID 134 (I): N 119.651 119.651 120.008 -0.357 RESID 134 (I): C 178.206 178.206 178.263 -0.057 RESID 134 (I): CA 64.967 64.967 65.785 -0.818 RESID 134 (I): CB 36.899 36.899 37.457 -0.558 RESID 134 (I): H 8.356 8.356 7.913 0.443 RESID 135 (I): N 121.563 121.563 120.009 1.554 RESID 135 (I): C 178.458 178.458 178.086 0.372 RESID 135 (I): CA 65.746 65.746 65.368 0.378 RESID 135 (I): CB 36.587 36.587 37.686 -1.099 RESID 135 (I): H 8.721 8.721 8.124 0.597 RESID 136 (L): N 122.910 122.910 120.908 2.002 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.040 0.322 RESID 136 (L): CB 40.278 40.278 41.375 -1.097 RESID 136 (L): H 8.195 8.195 8.219 -0.024 RESID 137 (G): N 108.300 108.300 106.762 1.538 RESID 137 (G): C 175.559 175.559 176.139 -0.580 RESID 137 (G): CA 47.114 47.114 47.160 -0.046 RESID 137 (G): H 8.104 8.104 7.994 0.110 RESID 138 (L): N 123.101 123.101 122.547 0.554 RESID 138 (L): C 178.850 178.850 178.633 0.217 RESID 138 (L): CA 57.568 57.568 57.742 -0.174 RESID 138 (L): CB 40.986 40.986 41.585 -0.599 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.852 117.852 117.662 0.190 RESID 139 (N): C 177.742 177.742 177.360 0.382 RESID 139 (N): CA 56.533 56.533 56.537 -0.004 RESID 139 (N): CB 38.540 38.540 38.357 0.183 RESID 139 (N): H 8.600 8.600 8.324 0.276 RESID 140 (K): N 119.693 119.693 120.515 -0.822 RESID 140 (K): C 178.941 178.941 179.075 -0.134 RESID 140 (K): CA 59.532 59.532 58.483 1.049 RESID 140 (K): CB 31.590 31.590 32.007 -0.417 RESID 140 (K): H 7.498 7.498 7.564 -0.066 RESID 141 (I): N 120.496 120.496 120.506 -0.010 RESID 141 (I): C 178.242 178.242 177.544 0.698 RESID 141 (I): CA 64.715 64.715 65.593 -0.878 RESID 141 (I): CB 37.361 37.361 38.075 -0.714 RESID 141 (I): H 7.830 7.830 7.851 -0.021 RESID 142 (V): N 118.907 118.907 120.374 -1.467 RESID 142 (V): C 178.837 178.837 177.051 1.786 RESID 142 (V): CA 65.073 65.073 65.882 -0.809 RESID 142 (V): CB 30.815 30.815 31.944 -1.129 RESID 142 (V): H 8.405 8.405 8.172 0.233 RESID 143 (R): N 118.053 118.053 117.686 0.367 RESID 143 (R): C 177.905 177.905 178.324 -0.419 RESID 143 (R): CA 57.985 57.985 58.676 -0.691 RESID 143 (R): CB 29.022 29.022 30.347 -1.325 RESID 143 (R): H 7.497 7.497 7.886 -0.389 RESID 144 (M): N 117.938 117.938 118.594 -0.656 RESID 144 (M): C 177.038 177.038 176.391 0.647 RESID 144 (M): CA 57.002 57.002 58.406 -1.404 RESID 144 (M): CB 31.937 31.937 33.950 -2.013 RESID 144 (M): H 7.794 7.794 7.597 0.197 RESID 145 (Y): N 117.996 117.996 120.444 -2.448 RESID 145 (Y): C 175.823 175.823 173.928 1.895 RESID 145 (Y): CA 58.392 58.392 58.602 -0.210 RESID 145 (Y): CB 38.055 38.055 37.936 0.119 RESID 145 (Y): H 7.957 7.957 8.074 -0.117 RESID 146 (S): N 117.703 117.703 117.398 0.305 RESID 146 (S): CA 55.843 55.843 58.362 -2.519 RESID 146 (S): CB 62.819 62.819 62.118 0.701 RESID 146 (S): H 7.816 7.816 8.610 -0.794 RESID 147 (P): C 177.307 177.307 176.424 0.883 RESID 147 (P): CA 62.982 62.982 64.196 -1.214 RESID 147 (P): CB 31.105 31.105 31.953 -0.848 RESID 148 (T): N 114.189 114.189 115.741 -1.552 RESID 148 (T): C 174.384 174.384 174.071 0.313 RESID 148 (T): CA 61.754 61.754 61.743 0.011 RESID 148 (T): CB 69.126 69.126 70.603 -1.477 RESID 148 (T): H 8.243 8.243 7.566 0.677 RESID 149 (S): N 118.039 118.039 121.434 -3.395 RESID 149 (S): C 176.049 176.049 173.087 2.962 RESID 149 (S): CA 57.084 57.084 57.319 -0.235 RESID 149 (S): CB 63.773 63.773 66.078 -2.305 RESID 149 (S): H 8.209 8.209 8.787 -0.578 RESID 150 (I): N 123.218 123.218 118.928 4.290 RESID 150 (I): C 175.838 175.838 176.082 -0.244 RESID 150 (I): CA 61.409 61.409 62.424 -1.015 RESID 150 (I): CB 37.304 37.304 38.394 -1.090 RESID 150 (I): H 8.462 8.462 8.454 0.008 RESID 151 (L): N 120.025 120.025 124.092 -4.067 RESID 151 (L): C 177.716 177.716 176.430 1.286 RESID 151 (L): CA 56.064 56.064 57.620 -1.556 RESID 151 (L): CB 40.557 40.557 41.231 -0.674 RESID 151 (L): H 7.571 7.571 8.133 -0.562 RESID 152 (D): N 116.908 116.908 112.766 4.142 RESID 152 (D): C 175.895 175.895 175.741 0.154 RESID 152 (D): CA 53.746 53.746 53.183 0.563 RESID 152 (D): CB 41.286 41.286 40.141 1.145 RESID 152 (D): H 7.630 7.630 8.320 -0.691 RESID 153 (I): N 122.319 122.319 123.534 -1.215 RESID 153 (I): C 173.853 173.853 174.745 -0.892 RESID 153 (I): CA 59.638 59.638 60.715 -1.077 RESID 153 (I): CB 34.747 34.747 35.759 -1.012 RESID 153 (I): H 7.403 7.403 7.765 -0.362 RESID 154 (R): N 124.387 124.387 127.768 -3.381 RESID 154 (R): C 175.827 175.827 175.099 0.728 RESID 154 (R): CA 53.765 53.765 54.324 -0.559 RESID 154 (R): CB 31.680 31.680 33.352 -1.672 RESID 154 (R): H 8.139 8.139 8.062 0.077 RESID 155 (Q): N 127.249 127.249 127.152 0.097 RESID 155 (Q): C 177.138 177.138 176.156 0.982 RESID 155 (Q): CA 55.402 55.402 56.347 -0.945 RESID 155 (Q): CB 26.369 26.369 29.210 -2.841 RESID 155 (Q): H 7.672 7.672 7.696 -0.024 RESID 156 (G): N 116.938 116.938 113.550 3.388 RESID 156 (G): C 173.487 173.487 174.843 -1.356 RESID 156 (G): CA 44.636 44.636 43.399 1.237 RESID 156 (G): H 9.758 9.758 9.098 0.660 RESID 157 (P): C 177.032 177.032 177.515 -0.483 RESID 157 (P): CA 65.230 65.230 64.695 0.535 RESID 157 (P): CB 29.734 29.734 32.159 -2.425 RESID 158 (K): N 115.461 115.461 117.054 -1.593 RESID 158 (K): C 175.647 175.647 175.820 -0.173 RESID 158 (K): CA 53.583 53.583 55.258 -1.675 RESID 158 (K): CB 31.253 31.253 33.167 -1.914 RESID 158 (K): H 8.450 8.450 8.004 0.446 RESID 159 (E): N 126.095 126.095 121.557 4.538 RESID 159 (E): C 174.613 174.613 174.839 -0.226 RESID 159 (E): CA 53.043 53.043 53.692 -0.649 RESID 159 (E): CB 30.960 30.960 30.350 0.610 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.228 -0.247 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.166 3.121 RESID 161 (F): C 176.802 176.802 176.864 -0.062 RESID 161 (F): CA 62.535 62.535 62.018 0.517 RESID 161 (F): CB 38.448 38.448 39.888 -1.440 RESID 161 (F): H 9.394 9.394 9.215 0.179 RESID 162 (R): N 116.012 116.012 117.870 -1.858 RESID 162 (R): C 177.306 177.306 177.961 -0.655 RESID 162 (R): CA 59.309 59.309 59.012 0.297 RESID 162 (R): CB 28.973 28.973 28.882 0.091 RESID 162 (R): H 8.971 8.971 8.643 0.328 RESID 163 (D): N 119.311 119.311 120.435 -1.124 RESID 163 (D): C 178.200 178.200 177.688 0.512 RESID 163 (D): CA 56.674 56.674 56.595 0.079 RESID 163 (D): CB 39.404 39.404 40.680 -1.276 RESID 163 (D): H 6.904 6.904 7.744 -0.840 RESID 164 (Y): N 124.751 124.751 121.791 2.960 RESID 164 (Y): C 175.827 175.827 177.618 -1.791 RESID 164 (Y): CA 59.022 59.022 60.904 -1.882 RESID 164 (Y): CB 37.334 37.334 38.234 -0.900 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.882 1.569 RESID 165 (V): C 177.809 177.809 177.708 0.101 RESID 165 (V): CA 65.890 65.890 66.819 -0.929 RESID 165 (V): CB 30.516 30.516 31.096 -0.580 RESID 165 (V): H 8.199 8.199 7.982 0.217 RESID 166 (D): N 117.911 117.911 119.447 -1.536 RESID 166 (D): C 178.810 178.810 178.599 0.211 RESID 166 (D): CA 57.211 57.211 57.400 -0.189 RESID 166 (D): CB 40.419 40.419 40.599 -0.180 RESID 166 (D): H 7.436 7.436 7.769 -0.333 RESID 167 (R): N 119.417 119.417 119.486 -0.069 RESID 167 (R): C 178.956 178.956 178.687 0.269 RESID 167 (R): CA 59.500 59.500 59.040 0.460 RESID 167 (R): CB 29.748 29.748 29.831 -0.083 RESID 167 (R): H 7.846 7.846 7.924 -0.078 RESID 168 (F): N 124.802 124.802 121.499 3.303 RESID 168 (F): C 177.173 177.173 177.094 0.079 RESID 168 (F): CA 61.738 61.738 61.899 -0.161 RESID 168 (F): CB 38.397 38.397 38.770 -0.373 RESID 168 (F): H 8.937 8.937 8.574 0.363 RESID 169 (Y): N 116.773 116.773 119.563 -2.790 RESID 169 (Y): C 178.933 178.933 177.317 1.616 RESID 169 (Y): CA 62.795 62.795 61.728 1.067 RESID 169 (Y): CB 36.463 36.463 38.589 -2.126 RESID 169 (Y): H 8.588 8.588 8.718 -0.130 RESID 170 (K): N 121.137 121.137 119.669 1.468 RESID 170 (K): C 179.460 179.460 178.976 0.484 RESID 170 (K): CA 59.469 59.469 59.843 -0.373 RESID 170 (K): CB 31.416 31.416 32.302 -0.886 RESID 170 (K): H 8.188 8.188 8.352 -0.164 RESID 171 (T): N 117.164 117.164 116.297 0.867 RESID 171 (T): C 175.757 175.757 176.137 -0.380 RESID 171 (T): CA 65.985 65.985 66.700 -0.715 RESID 171 (T): CB 67.866 67.866 68.766 -0.900 RESID 171 (T): H 7.593 7.593 7.904 -0.311 RESID 172 (L): N 122.652 122.652 122.360 0.292 RESID 172 (L): C 178.272 178.272 178.014 0.258 RESID 172 (L): CA 57.093 57.093 57.634 -0.541 RESID 172 (L): CB 41.061 41.061 41.464 -0.403 RESID 172 (L): H 7.822 7.822 8.082 -0.260 RESID 173 (R): N 116.836 116.836 117.781 -0.945 RESID 173 (R): C 177.861 177.861 177.721 0.140 RESID 173 (R): CA 57.454 57.454 57.859 -0.405 RESID 173 (R): CB 28.836 28.836 29.410 -0.574 RESID 173 (R): H 7.868 7.868 7.922 -0.054 RESID 174 (A): N 122.072 122.072 118.677 3.395 RESID 174 (A): C 178.754 178.754 177.282 1.472 RESID 174 (A): CA 53.140 53.140 52.290 0.850 RESID 174 (A): CB 17.696 17.696 19.149 -1.453 RESID 174 (A): H 7.502 7.502 7.243 0.259 RESID 175 (E): N 118.608 118.608 119.684 -1.076 RESID 175 (E): CA 56.862 56.862 55.249 1.613 RESID 175 (E): CB 29.061 29.061 30.467 -1.406 RESID 175 (E): H 7.891 7.891 7.391 0.500 RESID 176 (Q): C 176.010 176.010 174.412 1.598 RESID 176 (Q): CA 55.871 55.871 54.631 1.240 RESID 176 (Q): CB 27.612 27.612 27.035 0.577 RESID 177 (A): N 123.211 123.211 125.014 -1.803 RESID 177 (A): C 177.935 177.935 176.331 1.604 RESID 177 (A): CA 52.492 52.492 51.043 1.449 RESID 177 (A): CB 18.267 18.267 21.076 -2.809 RESID 177 (A): H 7.910 7.910 7.776 0.134 RESID 178 (S): N 114.405 114.405 114.771 -0.366 RESID 178 (S): C 174.829 174.829 176.113 -1.284 RESID 178 (S): CA 57.818 57.818 58.372 -0.554 RESID 178 (S): CB 63.324 63.324 64.299 -0.975 RESID 178 (S): H 8.050 8.050 8.247 -0.197 RESID 179 (Q): N 121.601 121.601 123.177 -1.576 RESID 179 (Q): CA 56.477 56.477 58.939 -2.462 RESID 179 (Q): CB 28.612 28.612 28.784 -0.172 RESID 179 (Q): H 8.387 8.387 8.885 -0.498 RESID 182 (K): C 177.038 177.038 178.840 -1.802 RESID 183 (N): N 119.440 119.440 118.934 0.506 RESID 183 (N): C 175.535 175.535 177.097 -1.562 RESID 183 (N): CA 53.510 53.510 56.060 -2.550 RESID 183 (N): CB 38.063 38.063 38.284 -0.221 RESID 183 (N): H 8.361 8.361 8.320 0.041 RESID 184 (A): N 123.874 123.874 122.144 1.730 RESID 184 (A): C 178.395 178.395 179.470 -1.075 RESID 184 (A): CA 53.252 53.252 55.099 -1.847 RESID 184 (A): CB 18.013 18.013 18.308 -0.295 RESID 184 (A): H 8.113 8.113 7.638 0.475 RESID 185 (A): N 122.374 122.374 121.263 1.111 RESID 185 (A): C 179.011 179.011 179.402 -0.391 RESID 185 (A): CA 52.991 52.991 55.599 -2.608 RESID 185 (A): CB 17.509 17.509 18.460 -0.951 RESID 185 (A): H 8.228 8.228 7.868 0.360 RESID 186 (T): N 114.868 114.868 111.402 3.466 RESID 186 (T): C 175.524 175.524 176.601 -1.077 RESID 186 (T): CA 64.805 64.805 65.920 -1.115 RESID 186 (T): CB 68.599 68.599 68.827 -0.228 RESID 186 (T): H 8.065 8.065 8.024 0.041 RESID 187 (E): N 120.429 120.429 121.090 -0.661 RESID 187 (E): C 177.966 177.966 177.781 0.185 RESID 187 (E): CA 59.121 59.121 58.626 0.495 RESID 187 (E): CB 28.388 28.388 30.299 -1.911 RESID 187 (E): H 8.501 8.501 8.166 0.335 RESID 188 (T): N 113.138 113.138 110.019 3.119 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 63.373 1.145 RESID 188 (T): CB 68.412 68.412 70.472 -2.060 RESID 188 (T): H 7.655 7.655 8.191 -0.536 RESID 189 (L): N 123.675 123.675 124.838 -1.163 RESID 189 (L): C 177.464 177.464 177.708 -0.244 RESID 189 (L): CA 57.020 57.020 57.940 -0.919 RESID 189 (L): CB 41.061 41.061 41.757 -0.696 RESID 189 (L): H 7.774 7.774 7.784 -0.010 RESID 190 (L): N 119.986 119.986 119.326 0.660 RESID 190 (L): C 180.380 180.380 177.865 2.515 RESID 190 (L): CA 57.020 57.020 57.343 -0.323 RESID 190 (L): CB 40.622 40.622 41.247 -0.625 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.586 2.618 RESID 191 (V): C 177.419 177.419 178.822 -1.403 RESID 191 (V): CA 65.633 65.633 65.376 0.257 RESID 191 (V): CB 30.956 30.956 31.709 -0.753 RESID 191 (V): H 7.362 7.362 7.445 -0.083 RESID 192 (Q): N 117.410 117.410 121.436 -4.026 RESID 192 (Q): C 177.688 177.688 177.695 -0.007 RESID 192 (Q): CA 58.390 58.390 58.562 -0.172 RESID 192 (Q): CB 27.993 27.993 28.622 -0.629 RESID 192 (Q): H 7.833 7.833 8.572 -0.739 RESID 193 (N): N 115.828 115.828 115.322 0.506 RESID 193 (N): C 174.885 174.885 173.973 0.912 RESID 193 (N): CA 52.412 52.412 52.792 -0.380 RESID 193 (N): CB 37.762 37.762 39.208 -1.446 RESID 193 (N): H 7.754 7.754 8.443 -0.689 RESID 194 (A): N 124.973 124.973 122.781 2.192 RESID 194 (A): C 175.707 175.707 176.791 -1.084 RESID 194 (A): CA 51.299 51.299 51.931 -0.632 RESID 194 (A): CB 17.899 17.899 19.593 -1.694 RESID 194 (A): H 7.223 7.223 7.484 -0.261 RESID 195 (N): N 119.681 119.681 119.628 0.053 RESID 195 (N): C 172.979 172.979 175.319 -2.340 RESID 195 (N): CA 50.977 50.977 52.093 -1.116 RESID 195 (N): CB 34.826 34.826 37.450 -2.624 RESID 195 (N): H 8.998 8.998 8.409 0.589 RESID 196 (P): C 178.957 178.957 178.157 0.800 RESID 196 (P): CA 66.313 66.313 66.099 0.214 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.625 -0.653 RESID 197 (D): C 179.114 179.114 178.410 0.704 RESID 197 (D): CA 56.882 56.882 56.288 0.594 RESID 197 (D): CB 40.323 40.323 40.703 -0.380 RESID 197 (D): H 7.626 7.626 8.646 -1.020 RESID 198 (C): N 116.920 116.920 120.152 -3.232 RESID 198 (C): C 176.548 176.548 176.004 0.544 RESID 198 (C): CA 63.112 63.112 61.547 1.565 RESID 198 (C): CB 27.065 27.065 27.696 -0.631 RESID 198 (C): H 8.484 8.484 8.571 -0.087 RESID 199 (K): N 122.047 122.047 121.176 0.871 RESID 199 (K): C 178.115 178.115 178.581 -0.466 RESID 199 (K): CA 60.964 60.964 60.111 0.853 RESID 199 (K): CB 31.374 31.374 32.382 -1.008 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.645 0.723 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.763 0.456 RESID 200 (T): CB 68.305 68.305 68.411 -0.106 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.467 -1.295 RESID 202 (L): C 180.658 180.658 178.979 1.679 RESID 202 (L): CA 57.088 57.088 57.726 -0.638 RESID 202 (L): CB 40.987 40.987 41.423 -0.436 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.279 1.085 RESID 203 (K): C 178.347 178.347 177.125 1.222 RESID 203 (K): CA 58.297 58.297 57.888 0.409 RESID 203 (K): CB 30.704 30.704 32.598 -1.894 RESID 203 (K): H 8.407 8.407 8.446 -0.039 RESID 204 (A): N 120.509 120.509 120.985 -0.476 RESID 204 (A): C 178.811 178.811 177.616 1.195 RESID 204 (A): CA 52.929 52.929 51.779 1.150 RESID 204 (A): CB 17.493 17.493 19.329 -1.836 RESID 204 (A): H 7.076 7.076 7.417 -0.341 RESID 205 (L): N 118.566 118.566 120.274 -1.708 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.802 -1.406 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.540 -2.563 RESID 206 (G): C 171.732 171.732 175.024 -3.292 RESID 206 (G): CA 43.912 43.912 44.328 -0.416 RESID 206 (G): H 7.392 7.392 8.389 -0.997 RESID 207 (P): C 178.103 178.103 177.594 0.509 RESID 207 (P): CA 63.017 63.017 63.925 -0.908 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.983 3.007 RESID 208 (G): C 174.548 174.548 173.575 0.973 RESID 208 (G): CA 44.911 44.911 44.445 0.466 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.140 -0.469 RESID 209 (A): C 177.737 177.737 177.328 0.409 RESID 209 (A): CA 52.003 52.003 52.511 -0.508 RESID 209 (A): CB 18.649 18.649 19.712 -1.062 RESID 209 (A): H 7.060 7.060 7.613 -0.553 RESID 210 (T): N 113.573 113.573 117.232 -3.659 RESID 210 (T): C 175.876 175.876 175.733 0.143 RESID 210 (T): CA 59.969 59.969 61.084 -1.115 RESID 210 (T): CB 70.921 70.921 70.167 0.754 RESID 210 (T): H 8.509 8.509 8.244 0.265 RESID 211 (L): N 122.818 122.818 125.316 -2.498 RESID 211 (L): C 179.156 179.156 178.379 0.777 RESID 211 (L): CA 57.717 57.717 58.516 -0.799 RESID 211 (L): CB 40.094 40.094 41.640 -1.546 RESID 211 (L): H 8.808 8.808 8.773 0.035 RESID 212 (E): N 117.954 117.954 118.406 -0.452 RESID 212 (E): C 179.562 179.562 178.944 0.618 RESID 212 (E): CA 59.912 59.912 60.124 -0.212 RESID 212 (E): CB 28.175 28.175 28.839 -0.664 RESID 212 (E): H 8.486 8.486 8.961 -0.475 RESID 213 (E): N 120.923 120.923 119.738 1.185 RESID 213 (E): C 180.145 180.145 179.249 0.896 RESID 213 (E): CA 59.008 59.008 59.129 -0.121 RESID 213 (E): CB 28.702 28.702 29.340 -0.638 RESID 213 (E): H 7.686 7.686 7.457 0.229 RESID 214 (M): N 120.367 120.367 119.100 1.267 RESID 214 (M): C 177.479 177.479 178.410 -0.931 RESID 214 (M): CA 59.799 59.799 59.699 0.100 RESID 214 (M): CB 32.189 32.189 32.633 -0.444 RESID 214 (M): H 8.438 8.438 8.438 0.000 RESID 215 (M): N 117.265 117.265 118.963 -1.698 RESID 215 (M): C 179.727 179.727 178.393 1.334 RESID 215 (M): CA 58.940 58.940 57.262 1.678 RESID 215 (M): CB 31.807 31.807 31.520 0.287 RESID 215 (M): H 8.680 8.680 8.436 0.244 RESID 216 (T): N 117.065 117.065 114.474 2.591 RESID 216 (T): C 176.723 176.723 177.055 -0.332 RESID 216 (T): CA 66.075 66.075 66.625 -0.550 RESID 216 (T): CB 68.120 68.120 68.747 -0.627 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.560 -1.276 RESID 217 (A): C 179.598 179.598 178.604 0.994 RESID 217 (A): CA 54.428 54.428 54.448 -0.020 RESID 217 (A): CB 18.026 18.026 18.516 -0.490 RESID 217 (A): H 7.900 7.900 8.173 -0.273 RESID 218 (C): N 111.318 111.318 116.380 -5.062 RESID 218 (C): C 175.569 175.569 174.049 1.520 RESID 218 (C): CA 59.945 59.945 57.931 2.014 RESID 218 (C): CB 27.627 27.627 28.221 -0.594 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.557 0.992 RESID 219 (Q): C 176.515 176.515 176.588 -0.073 RESID 219 (Q): CA 57.863 57.863 57.444 0.418 RESID 219 (Q): CB 27.685 27.685 28.901 -1.216 RESID 219 (Q): H 7.437 7.437 7.317 0.120 RESID 220 (G): N 110.115 110.115 113.935 -3.820 RESID 220 (G): C 174.546 174.546 173.971 0.575 RESID 220 (G): CA 44.931 44.931 45.444 -0.513 RESID 220 (G): H 8.555 8.555 8.696 -0.141 N HA C CA CB H RESID 3 (V): -0.328 ----- -0.297 -1.823 -2.184 -0.109 RESID 4 (Q): 0.840 ----- 0.946 0.172 -0.939 -0.267 RESID 5 (N): 0.977 ----- 0.107 -3.152 -0.798 0.005 RESID 6 (L): -3.034 ----- 1.104 -0.226 -1.498 -0.414 RESID 7 (Q): -0.868 ----- 0.157 0.113 -0.899 -0.836 RESID 8 (G): 0.961 ----- 0.268 -0.149 ----- 0.409 RESID 9 (Q): 1.372 ----- -0.368 -1.181 -0.507 -0.157 RESID 10 (M): -1.406 ----- -0.135 -0.550 -0.749 -0.231 RESID 11 (V): -3.630 ----- -0.050 0.298 -1.648 0.042 RESID 12 (H): -1.278 ----- ----- 0.769 0.929 0.140 RESID 13 (Q): -0.901 ----- -0.004 -0.439 0.604 0.165 RESID 14 (A): -2.928 ----- 0.129 -0.535 -1.581 -0.094 RESID 15 (I): -0.330 ----- -1.859 -0.235 -0.673 -0.270 RESID 16 (S): 1.220 ----- -0.010 -0.861 -1.179 -0.021 RESID 17 (P): ----- ----- 0.627 -0.448 -0.681 ----- RESID 18 (R): -0.578 ----- 1.070 -0.191 -0.810 0.253 RESID 19 (T): 1.813 ----- -0.816 -1.178 -0.752 0.232 RESID 20 (L): 0.039 ----- -0.263 -0.771 -1.269 -0.454 RESID 21 (N): -1.281 ----- -0.108 -0.870 -0.543 0.181 RESID 22 (A): -1.224 ----- ----- -0.684 -0.713 -0.339 RESID 23 (W): ----- ----- -2.199 -2.075 -0.542 ----- RESID 24 (V): 0.074 ----- 0.431 0.017 -0.537 0.093 RESID 25 (K): -3.445 ----- 0.086 -1.050 -1.528 0.180 RESID 26 (V): ----- ----- -0.368 -1.173 ----- ----- RESID 27 (V): 1.632 ----- 1.252 -0.824 -0.920 -0.138 RESID 28 (E): 1.042 ----- -0.624 -0.473 -0.535 0.615 RESID 29 (E): -2.085 ----- -0.347 -0.062 -0.344 -0.022 RESID 30 (K): -4.132 ----- 0.982 0.881 1.516 0.000 RESID 31 (A): 0.108 ----- -2.999 -1.965 -1.591 0.438 RESID 32 (F): 0.081 ----- 0.363 3.157 -1.206 -0.067 RESID 33 (S): -5.069 ----- -1.466 0.111 -0.311 -0.391 RESID 34 (P): ----- ----- 0.123 0.319 -1.030 ----- RESID 35 (E): 0.477 ----- -1.144 -0.701 0.171 -0.243 RESID 36 (V): -2.553 ----- -1.195 -1.536 -0.560 0.147 RESID 37 (I): -0.950 ----- 0.401 0.027 -1.437 -0.094 RESID 38 (P): ----- ----- 1.339 -1.036 -1.758 ----- RESID 39 (M): -0.764 ----- -1.108 0.260 -0.658 -0.589 RESID 40 (F): -0.147 ----- 1.413 -0.195 -1.224 -0.152 RESID 41 (S): 0.230 ----- 0.344 1.130 ----- 0.323 RESID 42 (A): -0.297 ----- 0.112 -0.283 -1.462 0.273 RESID 44 (S): 0.237 ----- 0.551 -0.043 -0.259 -0.203 RESID 45 (E): 1.962 ----- 0.558 0.210 -1.244 -0.175 RESID 46 (G): 3.548 ----- 0.557 0.177 ----- 0.639 RESID 47 (A): -4.657 ----- 1.192 0.668 -0.164 -0.091 RESID 48 (T): -6.629 ----- -0.119 -0.718 0.571 0.628 RESID 49 (P): ----- ----- -1.509 0.335 -1.884 ----- RESID 50 (Q): -0.907 ----- 1.007 0.669 0.119 0.421 RESID 51 (D): 0.037 ----- -0.807 -0.102 0.153 0.203 RESID 52 (L): 0.502 ----- 0.026 -0.430 -2.300 -0.266 RESID 53 (N): 0.800 ----- 0.592 -0.008 -1.660 0.212 RESID 54 (T): 2.090 ----- 0.230 -0.119 -1.183 0.369 RESID 55 (M): 0.093 ----- 0.092 0.377 -0.439 -0.076 RESID 56 (L): 0.074 ----- -0.105 -0.475 -1.183 0.468 RESID 57 (N): -1.017 ----- -0.214 -1.554 -1.153 -0.180 RESID 58 (T): -3.300 ----- -0.960 -1.608 -0.146 -0.340 RESID 59 (V): 5.057 ----- -0.973 2.074 -1.250 -0.191 RESID 60 (G): 2.651 ----- -0.835 -2.350 ----- 0.651 RESID 61 (G): 0.523 ----- -1.469 -1.084 ----- -0.166 RESID 62 (H): -2.848 ----- ----- -0.668 0.477 0.459 RESID 63 (Q): -4.893 ----- 1.075 0.366 -1.480 0.400 RESID 64 (A): 0.137 ----- 1.371 -0.543 -1.116 0.205 RESID 65 (A): 0.273 ----- -0.051 -0.560 -1.014 -0.259 RESID 66 (M): -3.028 ----- 1.400 -2.769 -2.877 -0.136 RESID 67 (Q): 0.994 ----- -0.075 -0.725 -1.792 0.037 RESID 68 (M): 1.486 ----- 0.595 0.933 -0.261 -0.182 RESID 69 (L): 3.204 ----- -0.482 0.502 -0.434 -0.193 RESID 70 (K): -0.894 ----- 0.182 -0.973 -1.518 -0.080 RESID 71 (E): 0.888 ----- 0.201 -0.282 -1.186 0.196 RESID 72 (T): 0.578 ----- -0.392 -0.419 -0.636 0.093 RESID 73 (I): 0.426 ----- -0.705 -0.238 -0.915 -0.251 RESID 74 (N): -0.727 ----- 1.144 -0.975 -1.337 -0.364 RESID 75 (E): 1.840 ----- 0.768 -0.164 -0.855 0.055 RESID 76 (E): 2.119 ----- 0.938 -0.612 -2.251 -0.026 RESID 77 (A): 3.025 ----- -0.709 -0.434 -1.341 0.309 RESID 78 (A): -0.941 ----- 1.767 -0.510 -1.538 -0.179 RESID 79 (E): 2.885 ----- -0.101 -0.509 -1.150 0.001 RESID 80 (W): -1.447 ----- 1.785 0.644 -0.739 -0.435 RESID 81 (D): 0.410 ----- 0.423 0.323 -1.525 -0.035 RESID 82 (R): 1.905 ----- -0.184 0.835 -0.219 0.405 RESID 83 (L): 0.048 ----- -0.438 -1.710 -0.898 -0.189 RESID 84 (H): 1.669 ----- ----- 0.065 -2.233 -0.074 RESID 85 (P): ----- ----- -0.022 0.317 -1.244 ----- RESID 86 (V): 0.527 ----- 0.534 -1.238 -0.416 -0.039 RESID 87 (H): 0.097 ----- ----- 0.002 -1.176 0.193 RESID 88 (A): -0.027 ----- -0.157 -0.798 -0.785 -0.179 RESID 89 (G): 0.444 ----- -1.793 -0.056 ----- -0.254 RESID 90 (P): ----- ----- 0.761 -0.097 -1.237 ----- RESID 91 (I): 0.096 ----- -0.326 -0.023 -0.190 0.042 RESID 92 (A): 0.203 ----- -1.899 -0.864 -1.452 -0.102 RESID 93 (P): ----- ----- 0.995 -0.894 -1.247 ----- RESID 94 (G): 8.412 ----- 0.486 -0.031 ----- 0.461 RESID 95 (Q): 1.660 ----- 0.010 0.013 -2.392 -0.102 RESID 96 (M): 1.765 ----- 0.686 0.018 -1.389 0.082 RESID 97 (R): -3.141 ----- -0.959 -1.807 -2.358 0.113 RESID 98 (E): -1.203 ----- -0.540 -0.954 -0.884 -0.112 RESID 99 (P): ----- ----- 0.815 0.213 ----- ----- RESID 100 (R): 1.757 ----- 0.060 -2.366 -2.198 0.920 RESID 101 (G): 7.929 ----- 0.016 0.673 ----- 2.300 RESID 102 (S): -0.454 ----- 1.127 -0.711 -1.000 0.773 RESID 103 (D): -0.444 ----- 1.735 -0.591 0.249 -0.027 RESID 104 (I): 7.084 ----- -3.782 1.326 -1.681 -0.042 RESID 105 (A): -5.682 ----- -0.318 -1.526 -1.543 -0.632 RESID 106 (G): -4.328 ----- -1.764 -0.810 ----- -0.362 RESID 107 (T): -1.350 ----- 1.226 -1.473 -0.742 0.240 RESID 108 (T): -5.407 ----- -0.698 -1.144 -0.904 -0.514 RESID 109 (S): -3.619 ----- 0.896 -3.590 1.211 -0.846 RESID 110 (T): -3.825 ----- 0.437 -2.461 0.552 0.461 RESID 111 (L): -2.680 ----- -0.190 -1.102 -1.567 0.148 RESID 112 (Q): -1.881 ----- 1.650 -0.547 -0.902 -0.598 RESID 113 (E): 2.176 ----- -1.206 -1.039 -0.714 -0.845 RESID 114 (Q): -1.314 ----- -0.550 0.229 -1.959 -0.243 RESID 115 (I): -1.598 ----- 1.407 0.197 -0.451 -0.060 RESID 116 (G): 3.318 ----- -0.713 -0.136 ----- -0.120 RESID 117 (W): -1.560 ----- 0.703 1.929 -2.440 0.163 RESID 118 (M): -1.139 ----- 0.113 0.417 0.912 0.095 RESID 119 (T): -4.237 ----- -0.765 -0.843 -0.114 -0.000 RESID 120 (H): 0.073 ----- ----- -0.152 -3.069 -0.610 RESID 121 (N): -0.392 ----- -1.009 -2.107 0.706 0.005 RESID 123 (P): ----- ----- 1.257 0.329 -0.444 ----- RESID 124 (I): 0.569 ----- 1.576 0.641 -1.185 -0.390 RESID 125 (P): ----- ----- -0.088 0.378 -2.262 ----- RESID 126 (V): -2.819 ----- -0.638 -0.163 -0.816 0.924 RESID 127 (G): -1.849 ----- -0.933 -0.490 ----- -0.711 RESID 128 (E): -0.399 ----- 0.765 -1.175 -1.060 -0.087 RESID 129 (I): 1.415 ----- -1.176 -0.183 -0.573 0.043 RESID 130 (Y): -2.330 ----- 1.147 -4.679 -1.966 -0.492 RESID 131 (K): -2.704 ----- -0.861 0.212 -1.107 0.068 RESID 132 (R): -1.623 ----- 0.408 -0.150 -1.680 -0.337 RESID 133 (W): 3.656 ----- -0.531 -0.908 -0.128 0.285 RESID 134 (I): -0.357 ----- -0.057 -0.818 -0.558 0.443 RESID 135 (I): 1.554 ----- 0.372 0.378 -1.099 0.597 RESID 136 (L): 2.002 ----- 1.825 0.322 -1.097 -0.024 RESID 137 (G): 1.538 ----- -0.580 -0.046 ----- 0.110 RESID 138 (L): 0.554 ----- 0.217 -0.174 -0.599 1.007 RESID 139 (N): 0.190 ----- 0.382 -0.004 0.183 0.276 RESID 140 (K): -0.822 ----- -0.134 1.049 -0.417 -0.066 RESID 141 (I): -0.010 ----- 0.698 -0.878 -0.714 -0.021 RESID 142 (V): -1.467 ----- 1.786 -0.809 -1.129 0.233 RESID 143 (R): 0.367 ----- -0.419 -0.691 -1.325 -0.389 RESID 144 (M): -0.656 ----- 0.647 -1.404 -2.013 0.197 RESID 145 (Y): -2.448 ----- 1.895 -0.210 0.119 -0.117 RESID 146 (S): 0.305 ----- ----- -2.519 0.701 -0.794 RESID 147 (P): ----- ----- 0.883 -1.214 -0.848 ----- RESID 148 (T): -1.552 ----- 0.313 0.011 -1.477 0.677 RESID 149 (S): -3.395 ----- 2.962 -0.235 -2.305 -0.578 RESID 150 (I): 4.290 ----- -0.244 -1.015 -1.090 0.008 RESID 151 (L): -4.067 ----- 1.286 -1.556 -0.674 -0.562 RESID 152 (D): 4.142 ----- 0.154 0.563 1.145 -0.691 RESID 153 (I): -1.215 ----- -0.892 -1.077 -1.012 -0.362 RESID 154 (R): -3.381 ----- 0.728 -0.559 -1.672 0.077 RESID 155 (Q): 0.097 ----- 0.982 -0.945 -2.841 -0.024 RESID 156 (G): 3.388 ----- -1.356 1.237 ----- 0.660 RESID 157 (P): ----- ----- -0.483 0.535 -2.425 ----- RESID 158 (K): -1.593 ----- -0.173 -1.675 -1.914 0.446 RESID 159 (E): 4.538 ----- -0.226 -0.649 0.610 -0.618 RESID 160 (P): ----- ----- 0.597 -0.247 -0.572 ----- RESID 161 (F): 3.121 ----- -0.062 0.517 -1.440 0.179 RESID 162 (R): -1.858 ----- -0.655 0.297 0.091 0.328 RESID 163 (D): -1.124 ----- 0.512 0.079 -1.276 -0.840 RESID 164 (Y): 2.960 ----- -1.791 -1.882 -0.900 -0.079 RESID 165 (V): 1.569 ----- 0.101 -0.929 -0.580 0.217 RESID 166 (D): -1.536 ----- 0.211 -0.189 -0.180 -0.333 RESID 167 (R): -0.069 ----- 0.269 0.460 -0.083 -0.078 RESID 168 (F): 3.303 ----- 0.079 -0.161 -0.373 0.363 RESID 169 (Y): -2.790 ----- 1.616 1.067 -2.126 -0.130 RESID 170 (K): 1.468 ----- 0.484 -0.373 -0.886 -0.164 RESID 171 (T): 0.867 ----- -0.380 -0.715 -0.900 -0.311 RESID 172 (L): 0.292 ----- 0.258 -0.541 -0.403 -0.260 RESID 173 (R): -0.945 ----- 0.140 -0.405 -0.574 -0.054 RESID 174 (A): 3.395 ----- 1.472 0.850 -1.453 0.259 RESID 175 (E): -1.076 ----- ----- 1.613 -1.406 0.500 RESID 176 (Q): ----- ----- 1.598 1.240 0.577 ----- RESID 177 (A): -1.803 ----- 1.604 1.449 -2.809 0.134 RESID 178 (S): -0.366 ----- -1.284 -0.554 -0.975 -0.197 RESID 179 (Q): -1.576 ----- ----- -2.462 -0.172 -0.498 RESID 182 (K): ----- ----- -1.802 ----- ----- ----- RESID 183 (N): 0.506 ----- -1.562 -2.550 -0.221 0.041 RESID 184 (A): 1.730 ----- -1.075 -1.847 -0.295 0.475 RESID 185 (A): 1.111 ----- -0.391 -2.608 -0.951 0.360 RESID 186 (T): 3.466 ----- -1.077 -1.115 -0.228 0.041 RESID 187 (E): -0.661 ----- 0.185 0.495 -1.911 0.335 RESID 188 (T): 3.119 ----- 0.552 1.145 -2.060 -0.536 RESID 189 (L): -1.163 ----- -0.244 -0.919 -0.696 -0.010 RESID 190 (L): 0.660 ----- 2.515 -0.323 -0.625 -0.085 RESID 191 (V): 2.618 ----- -1.403 0.257 -0.753 -0.083 RESID 192 (Q): -4.026 ----- -0.007 -0.172 -0.629 -0.739 RESID 193 (N): 0.506 ----- 0.912 -0.380 -1.446 -0.689 RESID 194 (A): 2.192 ----- -1.084 -0.632 -1.694 -0.261 RESID 195 (N): 0.053 ----- -2.340 -1.116 -2.624 0.589 RESID 196 (P): ----- ----- 0.800 0.214 -0.610 ----- RESID 197 (D): -0.653 ----- 0.704 0.594 -0.380 -1.020 RESID 198 (C): -3.232 ----- 0.544 1.565 -0.631 -0.087 RESID 199 (K): 0.871 ----- -0.466 0.853 -1.008 0.807 RESID 200 (T): 0.723 ----- -0.141 0.456 -0.106 -0.187 RESID 201 (I): 0.994 ----- 0.117 -0.004 -0.587 -0.341 RESID 202 (L): -1.295 ----- 1.679 -0.638 -0.436 -0.082 RESID 203 (K): 1.085 ----- 1.222 0.409 -1.894 -0.039 RESID 204 (A): -0.476 ----- 1.195 1.150 -1.836 -0.341 RESID 205 (L): -1.708 ----- 0.982 1.775 -1.406 0.134 RESID 206 (G): -2.563 ----- -3.292 -0.416 ----- -0.997 RESID 207 (P): ----- ----- 0.509 -0.908 -1.163 ----- RESID 208 (G): 3.007 ----- 0.973 0.466 ----- 0.369 RESID 209 (A): -0.469 ----- 0.409 -0.508 -1.062 -0.553 RESID 210 (T): -3.659 ----- 0.143 -1.115 0.754 0.265 RESID 211 (L): -2.498 ----- 0.777 -0.799 -1.546 0.035 RESID 212 (E): -0.452 ----- 0.618 -0.212 -0.664 -0.475 RESID 213 (E): 1.185 ----- 0.896 -0.121 -0.638 0.229 RESID 214 (M): 1.267 ----- -0.931 0.100 -0.444 0.000 RESID 215 (M): -1.698 ----- 1.334 1.678 0.287 0.244 RESID 216 (T): 2.591 ----- -0.332 -0.550 -0.627 0.255 RESID 217 (A): -1.276 ----- 0.994 -0.020 -0.490 -0.273 RESID 218 (C): -5.062 ----- 1.520 2.014 -0.594 -0.343 RESID 219 (Q): 0.992 ----- -0.073 0.418 -1.216 0.120 RESID 220 (G): -3.820 ----- 0.575 -0.513 ----- -0.141 DATA CS_STAT_INFO N RMS: 2.419 ppm Count: 196 Average Difference: 0.145 +/- 2.421 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 206 Average Difference: -0.096 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 214 Average Difference: 0.350 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 196 Average Difference: 0.939 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 196 Average Difference: 0.014 +/- 0.415 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.980 4.811 RESID 2 (I): C 175.063 175.063 174.607 0.456 RESID 2 (I): CA 60.065 60.065 59.665 0.400 RESID 2 (I): CB 36.867 36.867 41.273 -4.406 RESID 2 (I): H 8.831 8.831 7.982 0.849 RESID 3 (V): N 123.354 123.354 123.431 -0.077 RESID 3 (V): C 173.617 173.617 173.917 -0.300 RESID 3 (V): CA 58.823 58.823 60.606 -1.783 RESID 3 (V): CB 34.329 34.329 36.390 -2.061 RESID 3 (V): H 8.860 8.860 9.025 -0.165 RESID 4 (Q): N 122.481 122.481 122.063 0.418 RESID 4 (Q): C 176.888 176.888 175.655 1.233 RESID 4 (Q): CA 54.550 54.550 54.570 -0.020 RESID 4 (Q): CB 29.830 29.830 30.743 -0.913 RESID 4 (Q): H 8.296 8.296 8.509 -0.213 RESID 5 (N): N 124.947 124.947 123.123 1.824 RESID 5 (N): C 177.119 177.119 177.376 -0.257 RESID 5 (N): CA 50.735 50.735 53.626 -2.891 RESID 5 (N): CB 38.044 38.044 39.544 -1.500 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 124.073 -4.890 RESID 6 (L): C 178.117 178.117 176.629 1.488 RESID 6 (L): CA 56.988 56.988 57.134 -0.146 RESID 6 (L): CB 40.486 40.486 42.092 -1.606 RESID 6 (L): H 8.105 8.105 8.689 -0.584 RESID 7 (Q): N 116.388 116.388 117.711 -1.323 RESID 7 (Q): C 176.227 176.227 176.282 -0.055 RESID 7 (Q): CA 55.791 55.791 55.451 0.340 RESID 7 (Q): CB 27.704 27.704 27.948 -0.244 RESID 7 (Q): H 7.501 7.501 8.149 -0.648 RESID 8 (G): N 108.183 108.183 106.940 1.243 RESID 8 (G): C 174.173 174.173 173.908 0.265 RESID 8 (G): CA 45.064 45.064 45.234 -0.171 RESID 8 (G): H 8.026 8.026 7.625 0.401 RESID 9 (Q): N 120.487 120.487 119.129 1.358 RESID 9 (Q): C 175.131 175.131 175.548 -0.417 RESID 9 (Q): CA 53.886 53.886 55.092 -1.206 RESID 9 (Q): CB 28.735 28.735 29.231 -0.496 RESID 9 (Q): H 7.851 7.851 8.015 -0.164 RESID 10 (M): N 121.210 121.210 123.143 -1.933 RESID 10 (M): C 175.932 175.932 176.347 -0.415 RESID 10 (M): CA 53.785 53.785 54.231 -0.446 RESID 10 (M): CB 30.347 30.347 31.011 -0.664 RESID 10 (M): H 8.400 8.400 8.620 -0.220 RESID 11 (V): N 120.416 120.416 116.681 3.735 RESID 11 (V): C 174.205 174.205 173.836 0.369 RESID 11 (V): CA 59.235 59.235 58.480 0.755 RESID 11 (V): CB 34.596 34.596 34.964 -0.368 RESID 11 (V): H 9.040 9.040 8.978 0.062 RESID 12 (H): N 121.909 121.909 122.036 -0.127 RESID 12 (H): CA 56.870 56.870 55.925 0.945 RESID 12 (H): CB 31.668 31.668 30.993 0.675 RESID 12 (H): H 8.642 8.642 8.661 -0.019 RESID 13 (Q): N 126.082 126.082 126.967 -0.885 RESID 13 (Q): C 173.720 173.720 174.059 -0.339 RESID 13 (Q): CA 53.626 53.626 54.194 -0.568 RESID 13 (Q): CB 31.475 31.475 30.776 0.699 RESID 13 (Q): H 7.896 7.896 7.753 0.143 RESID 14 (A): N 125.781 125.781 126.846 -1.065 RESID 14 (A): C 178.131 178.131 177.843 0.288 RESID 14 (A): CA 51.739 51.739 52.196 -0.457 RESID 14 (A): CB 18.009 18.009 19.667 -1.658 RESID 14 (A): H 8.247 8.247 8.293 -0.046 RESID 15 (I): N 121.877 121.877 122.969 -1.092 RESID 15 (I): C 174.650 174.650 176.451 -1.801 RESID 15 (I): CA 61.603 61.603 61.783 -0.180 RESID 15 (I): CB 37.613 37.613 38.173 -0.561 RESID 15 (I): H 8.202 8.202 8.518 -0.316 RESID 16 (S): N 123.697 123.697 123.013 0.684 RESID 16 (S): C 174.298 174.298 174.289 0.009 RESID 16 (S): CA 55.836 55.836 57.656 -1.820 RESID 16 (S): CB 63.057 63.057 63.400 -0.343 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.462 0.365 RESID 17 (P): CA 64.869 64.869 65.593 -0.724 RESID 17 (P): CB 31.142 31.142 31.996 -0.854 RESID 18 (R): N 116.504 116.504 117.230 -0.726 RESID 18 (R): C 179.351 179.351 178.260 1.091 RESID 18 (R): CA 58.833 58.833 59.585 -0.752 RESID 18 (R): CB 28.926 28.926 30.014 -1.088 RESID 18 (R): H 7.897 7.897 8.553 -0.656 RESID 19 (T): N 119.908 119.908 117.663 2.245 RESID 19 (T): C 175.817 175.817 176.700 -0.883 RESID 19 (T): CA 65.762 65.762 66.727 -0.965 RESID 19 (T): CB 67.762 67.762 68.428 -0.666 RESID 19 (T): H 7.618 7.618 7.359 0.259 RESID 20 (L): N 121.346 121.346 122.376 -1.030 RESID 20 (L): C 178.591 178.591 179.274 -0.683 RESID 20 (L): CA 57.830 57.830 58.397 -0.567 RESID 20 (L): CB 40.426 40.426 41.645 -1.219 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.482 -1.151 RESID 21 (N): C 177.526 177.526 177.452 0.074 RESID 21 (N): CA 55.679 55.679 56.474 -0.795 RESID 21 (N): CB 37.657 37.657 38.816 -1.159 RESID 21 (N): H 8.517 8.517 8.297 0.220 RESID 22 (A): N 122.526 122.526 123.509 -0.983 RESID 22 (A): CA 54.428 54.428 55.186 -0.758 RESID 22 (A): CB 17.409 17.409 18.030 -0.621 RESID 22 (A): H 7.702 7.702 7.981 -0.279 RESID 23 (W): C 175.906 175.906 178.097 -2.191 RESID 23 (W): CA 58.122 58.122 60.131 -2.009 RESID 23 (W): CB 29.341 29.341 29.898 -0.557 RESID 24 (V): N 118.480 118.480 118.342 0.138 RESID 24 (V): C 178.306 178.306 177.851 0.455 RESID 24 (V): CA 66.097 66.097 66.066 0.031 RESID 24 (V): CB 30.675 30.675 31.199 -0.524 RESID 24 (V): H 8.221 8.221 8.111 0.110 RESID 25 (K): N 118.035 118.035 121.509 -3.474 RESID 25 (K): C 178.704 178.704 178.641 0.063 RESID 25 (K): CA 58.386 58.386 59.428 -1.042 RESID 25 (K): CB 30.792 30.792 32.342 -1.550 RESID 25 (K): H 7.698 7.698 7.511 0.187 RESID 26 (V): C 177.469 177.469 178.002 -0.533 RESID 26 (V): CA 65.601 65.601 66.628 -1.027 RESID 27 (V): N 120.533 120.533 118.838 1.695 RESID 27 (V): C 179.017 179.017 177.688 1.329 RESID 27 (V): CA 65.302 65.302 66.078 -0.776 RESID 27 (V): CB 29.846 29.846 30.691 -0.845 RESID 27 (V): H 7.246 7.246 7.363 -0.117 RESID 28 (E): N 119.999 119.999 119.287 0.712 RESID 28 (E): C 178.548 178.548 179.310 -0.762 RESID 28 (E): CA 58.829 58.829 59.346 -0.517 RESID 28 (E): CB 28.996 28.996 29.539 -0.543 RESID 28 (E): H 8.163 8.163 7.583 0.580 RESID 29 (E): N 116.358 116.358 118.287 -1.929 RESID 29 (E): C 178.425 178.425 178.643 -0.218 RESID 29 (E): CA 58.042 58.042 58.109 -0.067 RESID 29 (E): CB 29.953 29.953 30.434 -0.481 RESID 29 (E): H 8.002 8.002 8.024 -0.022 RESID 30 (K): N 115.943 115.943 119.562 -3.619 RESID 30 (K): C 176.723 176.723 175.856 0.867 RESID 30 (K): CA 54.979 54.979 53.956 1.023 RESID 30 (K): CB 31.428 31.428 30.160 1.268 RESID 30 (K): H 8.310 8.310 8.249 0.061 RESID 31 (A): N 123.665 123.665 123.412 0.253 RESID 31 (A): C 174.015 174.015 176.782 -2.767 RESID 31 (A): CA 52.642 52.642 54.470 -1.828 RESID 31 (A): CB 16.588 16.588 18.520 -1.932 RESID 31 (A): H 7.781 7.781 7.297 0.484 RESID 32 (F): N 113.862 113.862 117.322 -3.460 RESID 32 (F): C 174.661 174.661 174.574 0.087 RESID 32 (F): CA 57.609 57.609 56.080 1.529 RESID 32 (F): CB 36.578 36.578 38.094 -1.516 RESID 32 (F): H 7.179 7.179 8.137 -0.958 RESID 33 (S): N 114.864 114.864 117.883 -3.019 RESID 33 (S): C 173.330 173.330 174.662 -1.332 RESID 33 (S): CA 56.575 56.575 56.063 0.512 RESID 33 (S): CB 62.710 62.710 64.141 -1.431 RESID 33 (S): H 7.105 7.105 7.600 -0.495 RESID 34 (P): C 178.587 178.587 178.076 0.511 RESID 34 (P): CA 65.758 65.758 65.251 0.507 RESID 34 (P): CB 30.853 30.853 31.769 -0.916 RESID 35 (E): N 116.240 116.240 118.031 -1.791 RESID 35 (E): C 177.344 177.344 178.192 -0.848 RESID 35 (E): CA 58.325 58.325 58.550 -0.225 RESID 35 (E): CB 28.896 28.896 28.962 -0.066 RESID 35 (E): H 8.506 8.506 7.704 0.802 RESID 36 (V): N 117.206 117.206 119.695 -2.489 RESID 36 (V): C 176.812 176.812 177.169 -0.357 RESID 36 (V): CA 64.643 64.643 66.055 -1.412 RESID 36 (V): CB 30.708 30.708 32.078 -1.370 RESID 36 (V): H 8.179 8.179 7.800 0.379 RESID 37 (I): N 119.576 119.576 120.423 -0.847 RESID 37 (I): C 175.364 175.364 174.858 0.506 RESID 37 (I): CA 67.294 67.294 67.287 0.007 RESID 37 (I): CB 34.031 34.031 35.553 -1.522 RESID 37 (I): H 7.438 7.438 7.578 -0.140 RESID 38 (P): C 180.208 180.208 179.050 1.158 RESID 38 (P): CA 64.991 64.991 65.958 -0.967 RESID 38 (P): CB 29.647 29.647 31.597 -1.950 RESID 39 (M): N 116.413 116.413 116.604 -0.191 RESID 39 (M): C 177.328 177.328 178.319 -0.991 RESID 39 (M): CA 57.774 57.774 57.420 0.354 RESID 39 (M): CB 31.107 31.107 31.621 -0.514 RESID 39 (M): H 7.024 7.024 7.533 -0.509 RESID 40 (F): N 120.989 120.989 121.019 -0.030 RESID 40 (F): C 178.739 178.739 177.306 1.433 RESID 40 (F): CA 61.458 61.458 61.660 -0.202 RESID 40 (F): CB 37.571 37.571 38.936 -1.365 RESID 40 (F): H 8.736 8.736 8.984 -0.248 RESID 41 (S): N 114.834 114.834 115.658 -0.824 RESID 41 (S): C 175.784 175.784 175.780 0.004 RESID 41 (S): CA 61.979 61.979 61.459 0.520 RESID 41 (S): H 8.329 8.329 8.192 0.137 RESID 42 (A): N 122.458 122.458 123.707 -1.249 RESID 42 (A): C 180.324 180.324 180.401 -0.077 RESID 42 (A): CA 54.372 54.372 54.487 -0.115 RESID 42 (A): CB 17.418 17.418 18.930 -1.512 RESID 42 (A): H 7.710 7.710 7.464 0.246 RESID 44 (S): N 109.668 109.668 112.610 -2.942 RESID 44 (S): C 174.789 174.789 173.831 0.958 RESID 44 (S): CA 57.032 57.032 58.100 -1.069 RESID 44 (S): CB 62.801 62.801 62.670 0.131 RESID 44 (S): H 7.079 7.079 7.542 -0.463 RESID 45 (E): N 125.622 125.622 121.467 4.155 RESID 45 (E): C 178.227 178.227 177.014 1.213 RESID 45 (E): CA 57.752 57.752 57.591 0.161 RESID 45 (E): CB 28.288 28.288 29.568 -1.280 RESID 45 (E): H 7.015 7.015 7.045 -0.030 RESID 46 (G): N 115.828 115.828 111.263 4.565 RESID 46 (G): C 174.318 174.318 174.281 0.037 RESID 46 (G): CA 45.438 45.438 44.915 0.523 RESID 46 (G): H 9.212 9.212 8.434 0.778 RESID 47 (A): N 120.284 120.284 124.671 -4.387 RESID 47 (A): C 178.457 178.457 177.077 1.380 RESID 47 (A): CA 52.699 52.699 52.088 0.611 RESID 47 (A): CB 19.291 19.291 19.532 -0.241 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.225 -6.776 RESID 48 (T): C 174.625 174.625 174.556 0.069 RESID 48 (T): CA 59.499 59.499 60.444 -0.945 RESID 48 (T): CB 68.913 68.913 68.597 0.315 RESID 48 (T): H 8.718 8.718 8.187 0.531 RESID 49 (P): C 176.943 176.943 178.460 -1.517 RESID 49 (P): CA 66.751 66.751 66.281 0.470 RESID 49 (P): CB 29.736 29.736 31.645 -1.909 RESID 50 (Q): N 116.424 116.424 117.261 -0.837 RESID 50 (Q): C 178.919 178.919 177.817 1.102 RESID 50 (Q): CA 59.693 59.693 59.148 0.545 RESID 50 (Q): CB 28.084 28.084 28.263 -0.179 RESID 50 (Q): H 8.342 8.342 7.919 0.423 RESID 51 (D): N 120.826 120.826 120.411 0.415 RESID 51 (D): C 178.224 178.224 179.042 -0.818 RESID 51 (D): CA 57.228 57.228 57.284 -0.056 RESID 51 (D): CB 40.617 40.617 40.576 0.041 RESID 51 (D): H 7.919 7.919 7.672 0.247 RESID 52 (L): N 120.317 120.317 119.642 0.675 RESID 52 (L): C 178.982 178.982 179.094 -0.112 RESID 52 (L): CA 57.690 57.690 58.187 -0.497 RESID 52 (L): CB 39.442 39.442 41.779 -2.337 RESID 52 (L): H 8.039 8.039 8.340 -0.301 RESID 53 (N): N 118.163 118.163 117.228 0.935 RESID 53 (N): C 178.149 178.149 177.544 0.605 RESID 53 (N): CA 56.040 56.040 56.057 -0.017 RESID 53 (N): CB 36.716 36.716 38.536 -1.820 RESID 53 (N): H 8.595 8.595 8.401 0.194 RESID 54 (T): N 120.183 120.183 118.022 2.161 RESID 54 (T): C 177.093 177.093 176.387 0.706 RESID 54 (T): CA 66.747 66.747 67.127 -0.380 RESID 54 (T): CB 67.605 67.605 68.924 -1.319 RESID 54 (T): H 8.362 8.362 8.021 0.341 RESID 55 (M): N 120.374 120.374 119.414 0.960 RESID 55 (M): C 179.477 179.477 179.295 0.182 RESID 55 (M): CA 59.922 59.922 58.075 1.847 RESID 55 (M): CB 32.091 32.091 31.627 0.464 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.106 0.928 RESID 56 (L): C 178.977 178.977 179.437 -0.460 RESID 56 (L): CA 57.690 57.690 57.562 0.128 RESID 56 (L): CB 40.223 40.223 41.329 -1.106 RESID 56 (L): H 8.525 8.525 8.046 0.479 RESID 57 (N): N 116.447 116.447 118.568 -2.121 RESID 57 (N): C 177.102 177.102 177.752 -0.650 RESID 57 (N): CA 54.773 54.773 56.032 -1.258 RESID 57 (N): CB 37.490 37.490 38.738 -1.248 RESID 57 (N): H 8.375 8.375 8.648 -0.273 RESID 58 (T): N 111.724 111.724 114.722 -2.998 RESID 58 (T): C 174.958 174.958 175.676 -0.718 RESID 58 (T): CA 63.653 63.653 65.262 -1.609 RESID 58 (T): CB 68.986 68.986 69.133 -0.147 RESID 58 (T): H 7.483 7.483 7.872 -0.389 RESID 59 (V): N 120.153 120.153 115.752 4.401 RESID 59 (V): C 175.994 175.994 176.642 -0.648 RESID 59 (V): CA 62.564 62.564 60.528 2.036 RESID 59 (V): CB 30.523 30.523 31.253 -0.730 RESID 59 (V): H 7.307 7.307 7.549 -0.242 RESID 60 (G): N 113.309 113.309 111.056 2.253 RESID 60 (G): C 174.472 174.472 175.258 -0.786 RESID 60 (G): CA 44.892 44.892 47.303 -2.411 RESID 60 (G): H 8.197 8.197 7.505 0.692 RESID 61 (G): N 108.981 108.981 108.560 0.421 RESID 61 (G): C 173.931 173.931 175.411 -1.480 RESID 61 (G): CA 44.938 44.938 45.977 -1.039 RESID 61 (G): H 8.205 8.205 8.387 -0.182 RESID 62 (H): N 119.423 119.423 123.003 -3.580 RESID 62 (H): CA 55.375 55.375 55.756 -0.381 RESID 62 (H): CB 28.338 28.338 28.014 0.324 RESID 62 (H): H 8.249 8.249 7.783 0.466 RESID 63 (Q): N 120.112 120.112 125.161 -5.049 RESID 63 (Q): C 178.619 178.619 177.132 1.487 RESID 63 (Q): CA 60.016 60.016 59.033 0.983 RESID 63 (Q): CB 27.470 27.470 28.195 -0.725 RESID 63 (Q): H 8.312 8.312 8.025 0.287 RESID 64 (A): N 122.070 122.070 121.999 0.071 RESID 64 (A): C 180.645 180.645 179.235 1.410 RESID 64 (A): CA 54.363 54.363 54.504 -0.141 RESID 64 (A): CB 16.830 16.830 17.669 -0.839 RESID 64 (A): H 8.646 8.646 8.470 0.176 RESID 65 (A): N 122.101 122.101 121.762 0.339 RESID 65 (A): C 179.165 179.165 179.224 -0.059 RESID 65 (A): CA 54.323 54.323 55.017 -0.694 RESID 65 (A): CB 17.403 17.403 18.566 -1.163 RESID 65 (A): H 7.938 7.938 8.271 -0.333 RESID 66 (M): N 115.922 115.922 118.476 -2.554 RESID 66 (M): C 179.437 179.437 178.345 1.092 RESID 66 (M): CA 56.210 56.210 58.283 -2.073 RESID 66 (M): CB 29.680 29.680 32.014 -2.334 RESID 66 (M): H 8.328 8.328 8.482 -0.154 RESID 67 (Q): N 120.598 120.598 118.451 2.147 RESID 67 (Q): C 178.374 178.374 178.460 -0.086 RESID 67 (Q): CA 58.420 58.420 58.779 -0.359 RESID 67 (Q): CB 26.882 26.882 28.168 -1.286 RESID 67 (Q): H 8.174 8.174 8.200 -0.026 RESID 68 (M): N 119.693 119.693 120.511 -0.818 RESID 68 (M): C 179.669 179.669 178.418 1.251 RESID 68 (M): CA 58.406 58.406 57.824 0.582 RESID 68 (M): CB 31.717 31.717 32.215 -0.499 RESID 68 (M): H 7.557 7.557 7.693 -0.136 RESID 69 (L): N 123.248 123.248 119.889 3.359 RESID 69 (L): C 178.454 178.454 178.848 -0.394 RESID 69 (L): CA 58.521 58.521 58.000 0.521 RESID 69 (L): CB 40.712 40.712 41.251 -0.539 RESID 69 (L): H 8.287 8.287 8.395 -0.108 RESID 70 (K): N 119.528 119.528 120.143 -0.615 RESID 70 (K): C 178.891 178.891 178.638 0.253 RESID 70 (K): CA 59.369 59.369 60.399 -1.030 RESID 70 (K): CB 30.800 30.800 32.275 -1.475 RESID 70 (K): H 8.306 8.306 8.362 -0.056 RESID 71 (E): N 119.059 119.059 118.160 0.899 RESID 71 (E): C 179.464 179.464 179.243 0.221 RESID 71 (E): CA 59.103 59.103 59.068 0.035 RESID 71 (E): CB 28.395 28.395 29.166 -0.771 RESID 71 (E): H 8.163 8.163 7.936 0.227 RESID 72 (T): N 117.976 117.976 116.882 1.094 RESID 72 (T): C 175.916 175.916 176.488 -0.572 RESID 72 (T): CA 66.907 66.907 67.327 -0.420 RESID 72 (T): CB 68.163 68.163 68.676 -0.513 RESID 72 (T): H 7.794 7.794 7.678 0.116 RESID 73 (I): N 122.293 122.293 122.024 0.269 RESID 73 (I): C 176.844 176.844 177.576 -0.732 RESID 73 (I): CA 65.347 65.347 65.771 -0.424 RESID 73 (I): CB 37.020 37.020 37.843 -0.823 RESID 73 (I): H 8.260 8.260 8.587 -0.327 RESID 74 (N): N 116.956 116.956 118.130 -1.174 RESID 74 (N): C 178.642 178.642 177.600 1.042 RESID 74 (N): CA 55.588 55.588 56.731 -1.143 RESID 74 (N): CB 37.023 37.023 38.181 -1.159 RESID 74 (N): H 8.165 8.165 8.580 -0.415 RESID 75 (E): N 122.128 122.128 120.739 1.389 RESID 75 (E): C 179.549 179.549 178.576 0.973 RESID 75 (E): CA 58.896 58.896 59.043 -0.147 RESID 75 (E): CB 28.408 28.408 29.170 -0.762 RESID 75 (E): H 7.915 7.915 7.865 0.050 RESID 76 (E): N 120.857 120.857 119.243 1.614 RESID 76 (E): C 179.419 179.419 178.507 0.912 RESID 76 (E): CA 57.647 57.647 58.331 -0.684 RESID 76 (E): CB 26.078 26.078 28.406 -2.328 RESID 76 (E): H 8.090 8.090 8.111 -0.021 RESID 77 (A): N 124.318 124.318 121.282 3.036 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.437 54.437 54.864 -0.426 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.931 0.315 RESID 78 (A): N 119.667 119.667 120.578 -0.911 RESID 78 (A): C 181.374 181.374 179.981 1.393 RESID 78 (A): CA 54.261 54.261 54.975 -0.714 RESID 78 (A): CB 16.777 16.777 18.246 -1.469 RESID 78 (A): H 7.439 7.439 7.729 -0.290 RESID 79 (E): N 121.472 121.472 119.026 2.446 RESID 79 (E): C 178.435 178.435 178.529 -0.094 RESID 79 (E): CA 58.099 58.099 58.977 -0.878 RESID 79 (E): CB 28.086 28.086 29.612 -1.526 RESID 79 (E): H 7.696 7.696 7.621 0.075 RESID 80 (W): N 121.572 121.572 122.091 -0.519 RESID 80 (W): C 179.617 179.617 178.418 1.199 RESID 80 (W): CA 61.361 61.361 60.485 0.876 RESID 80 (W): CB 28.839 28.839 29.725 -0.886 RESID 80 (W): H 8.413 8.413 8.751 -0.338 RESID 81 (D): N 120.002 120.002 119.660 0.342 RESID 81 (D): C 178.558 178.558 177.812 0.746 RESID 81 (D): CA 57.136 57.136 57.234 -0.098 RESID 81 (D): CB 38.951 38.951 40.819 -1.868 RESID 81 (D): H 8.161 8.161 8.213 -0.052 RESID 82 (R): N 121.010 121.010 118.882 2.128 RESID 82 (R): C 178.218 178.218 178.230 -0.012 RESID 82 (R): CA 58.773 58.773 58.739 0.034 RESID 82 (R): CB 29.605 29.605 30.297 -0.692 RESID 82 (R): H 7.766 7.766 7.372 0.394 RESID 83 (L): N 117.107 117.107 118.460 -1.353 RESID 83 (L): C 176.303 176.303 177.133 -0.830 RESID 83 (L): CA 54.728 54.728 56.548 -1.820 RESID 83 (L): CB 41.570 41.570 42.417 -0.847 RESID 83 (L): H 7.525 7.525 7.838 -0.313 RESID 84 (H): N 117.358 117.358 114.095 3.263 RESID 84 (H): CA 52.667 52.667 52.396 0.271 RESID 84 (H): CB 26.492 26.492 28.366 -1.873 RESID 84 (H): H 7.603 7.603 7.963 -0.360 RESID 85 (P): C 177.121 177.121 176.962 0.159 RESID 85 (P): CA 62.693 62.693 62.634 0.059 RESID 85 (P): CB 30.970 30.970 32.483 -1.513 RESID 86 (V): N 121.059 121.059 119.306 1.753 RESID 86 (V): C 176.303 176.303 175.991 0.312 RESID 86 (V): CA 61.702 61.702 62.748 -1.046 RESID 86 (V): CB 31.957 31.957 32.560 -0.603 RESID 86 (V): H 8.126 8.126 8.042 0.084 RESID 87 (H): N 125.415 125.415 122.762 2.653 RESID 87 (H): CA 55.425 55.425 54.834 0.591 RESID 87 (H): CB 29.192 29.192 30.752 -1.560 RESID 87 (H): H 8.746 8.746 8.196 0.550 RESID 88 (A): N 127.648 127.648 128.852 -1.204 RESID 88 (A): C 177.480 177.480 178.316 -0.836 RESID 88 (A): CA 51.855 51.855 52.236 -0.381 RESID 88 (A): CB 18.400 18.400 18.785 -0.385 RESID 88 (A): H 8.377 8.377 8.766 -0.389 RESID 89 (G): N 109.302 109.302 108.901 0.401 RESID 89 (G): C 171.236 171.236 172.702 -1.466 RESID 89 (G): CA 43.948 43.948 43.631 0.317 RESID 89 (G): H 7.929 7.929 8.476 -0.547 RESID 90 (P): C 176.953 176.953 176.412 0.541 RESID 90 (P): CA 62.511 62.511 62.949 -0.438 RESID 90 (P): CB 31.228 31.228 32.800 -1.572 RESID 91 (I): N 122.181 122.181 116.712 5.469 RESID 91 (I): C 175.776 175.776 175.470 0.306 RESID 91 (I): CA 59.711 59.711 60.333 -0.622 RESID 91 (I): CB 37.679 37.679 38.536 -0.857 RESID 91 (I): H 8.239 8.239 8.063 0.176 RESID 92 (A): N 130.746 130.746 129.917 0.829 RESID 92 (A): C 175.049 175.049 177.333 -2.284 RESID 92 (A): CA 50.054 50.054 50.611 -0.557 RESID 92 (A): CB 17.059 17.059 18.236 -1.177 RESID 92 (A): H 8.260 8.260 8.490 -0.230 RESID 93 (P): C 178.165 178.165 177.176 0.989 RESID 93 (P): CA 63.580 63.580 64.473 -0.893 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.275 112.275 103.829 8.446 RESID 94 (G): C 174.269 174.269 173.793 0.476 RESID 94 (G): CA 44.895 44.895 44.929 -0.035 RESID 94 (G): H 8.610 8.610 8.147 0.463 RESID 95 (Q): N 120.052 120.052 118.845 1.207 RESID 95 (Q): C 175.195 175.195 175.394 -0.199 RESID 95 (Q): CA 54.175 54.175 54.131 0.044 RESID 95 (Q): CB 28.925 28.925 31.009 -2.084 RESID 95 (Q): H 7.785 7.785 7.882 -0.097 RESID 96 (M): N 121.572 121.572 119.806 1.766 RESID 96 (M): C 176.072 176.072 175.916 0.156 RESID 96 (M): CA 54.297 54.297 53.463 0.834 RESID 96 (M): CB 33.491 33.491 34.375 -0.884 RESID 96 (M): H 8.414 8.414 8.304 0.110 RESID 97 (R): N 123.907 123.907 124.980 -1.073 RESID 97 (R): C 174.875 174.875 176.567 -1.692 RESID 97 (R): CA 54.851 54.851 56.508 -1.657 RESID 97 (R): CB 29.102 29.102 31.172 -2.070 RESID 97 (R): H 8.664 8.664 8.573 0.091 RESID 98 (E): N 123.482 123.482 125.789 -2.307 RESID 98 (E): C 174.698 174.698 174.820 -0.122 RESID 98 (E): CA 53.830 53.830 54.686 -0.856 RESID 98 (E): CB 28.870 28.870 29.637 -0.767 RESID 98 (E): H 8.642 8.642 8.926 -0.284 RESID 99 (P): C 177.311 177.311 176.862 0.449 RESID 99 (P): CA 62.255 62.255 62.027 0.228 RESID 100 (R): N 122.208 122.208 120.894 1.314 RESID 100 (R): C 178.541 178.541 178.546 -0.005 RESID 100 (R): CA 52.801 52.801 54.066 -1.265 RESID 100 (R): CB 29.642 29.642 31.359 -1.717 RESID 100 (R): H 9.697 9.697 8.474 1.223 RESID 101 (G): N 117.170 117.170 108.712 8.458 RESID 101 (G): C 176.082 176.082 176.026 0.056 RESID 101 (G): CA 48.020 48.020 47.405 0.615 RESID 101 (G): H 11.573 11.573 9.163 2.410 RESID 102 (S): N 115.094 115.094 115.355 -0.261 RESID 102 (S): C 176.937 176.937 175.863 1.074 RESID 102 (S): CA 60.434 60.434 60.597 -0.163 RESID 102 (S): CB 61.273 61.273 62.326 -1.053 RESID 102 (S): H 9.196 9.196 8.377 0.819 RESID 103 (D): N 123.328 123.328 123.756 -0.428 RESID 103 (D): C 179.792 179.792 177.920 1.872 RESID 103 (D): CA 56.436 56.436 56.930 -0.494 RESID 103 (D): CB 40.620 40.620 40.379 0.241 RESID 103 (D): H 7.310 7.310 7.368 -0.058 RESID 104 (I): N 126.102 126.102 118.999 7.103 RESID 104 (I): C 172.720 172.720 176.512 -3.792 RESID 104 (I): CA 65.307 65.307 64.008 1.299 RESID 104 (I): CB 35.733 35.733 37.431 -1.698 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.567 -0.320 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.544 -0.640 RESID 106 (G): N 102.538 102.538 106.850 -4.312 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.739 -0.812 RESID 106 (G): H 6.898 6.898 7.253 -0.355 RESID 107 (T): N 113.544 113.544 115.077 -1.533 RESID 107 (T): C 177.016 177.016 175.664 1.352 RESID 107 (T): CA 63.516 63.516 65.018 -1.502 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.163 8.163 7.961 0.202 RESID 108 (T): N 106.573 106.573 113.005 -6.432 RESID 108 (T): C 173.268 173.268 174.158 -0.890 RESID 108 (T): CA 60.605 60.605 61.590 -0.985 RESID 108 (T): CB 68.841 68.841 69.645 -0.804 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 117.293 -4.757 RESID 109 (S): C 174.094 174.094 173.677 0.417 RESID 109 (S): CA 53.701 53.701 57.034 -3.333 RESID 109 (S): CB 65.895 65.895 66.793 -0.898 RESID 109 (S): H 7.060 7.060 7.750 -0.690 RESID 110 (T): N 113.004 113.004 113.847 -0.843 RESID 110 (T): C 175.876 175.876 175.769 0.107 RESID 110 (T): CA 59.162 59.162 60.173 -1.012 RESID 110 (T): CB 70.769 70.769 70.360 0.409 RESID 110 (T): H 8.787 8.787 8.772 0.015 RESID 111 (L): N 122.967 122.967 123.601 -0.634 RESID 111 (L): C 178.174 178.174 178.290 -0.116 RESID 111 (L): CA 56.860 56.860 57.895 -1.036 RESID 111 (L): CB 39.984 39.984 41.211 -1.227 RESID 111 (L): H 8.741 8.741 8.674 0.067 RESID 112 (Q): N 116.024 116.024 117.052 -1.028 RESID 112 (Q): C 179.694 179.694 178.527 1.167 RESID 112 (Q): CA 59.104 59.104 59.542 -0.438 RESID 112 (Q): CB 26.831 26.831 27.784 -0.953 RESID 112 (Q): H 8.081 8.081 8.793 -0.712 RESID 113 (E): N 121.141 121.141 120.003 1.138 RESID 113 (E): C 177.759 177.759 179.069 -1.310 RESID 113 (E): CA 58.358 58.358 59.117 -0.758 RESID 113 (E): CB 28.283 28.283 29.138 -0.855 RESID 113 (E): H 7.593 7.593 7.657 -0.064 RESID 114 (Q): N 118.198 118.198 119.409 -1.211 RESID 114 (Q): C 178.242 178.242 178.643 -0.401 RESID 114 (Q): CA 59.583 59.583 59.482 0.101 RESID 114 (Q): CB 26.944 26.944 28.935 -1.991 RESID 114 (Q): H 7.933 7.933 8.158 -0.225 RESID 115 (I): N 118.448 118.448 120.118 -1.670 RESID 115 (I): C 179.560 179.560 178.370 1.190 RESID 115 (I): CA 65.155 65.155 64.784 0.371 RESID 115 (I): CB 37.279 37.279 37.771 -0.492 RESID 115 (I): H 8.568 8.568 8.619 -0.051 RESID 116 (G): N 111.302 111.302 108.083 3.219 RESID 116 (G): C 176.050 176.050 175.612 0.438 RESID 116 (G): CA 46.771 46.771 46.831 -0.060 RESID 116 (G): H 8.091 8.091 8.101 -0.010 RESID 117 (W): N 121.876 121.876 121.050 0.826 RESID 117 (W): C 178.942 178.942 178.204 0.738 RESID 117 (W): CA 61.621 61.621 58.752 2.869 RESID 117 (W): CB 26.857 26.857 29.501 -2.644 RESID 117 (W): H 8.199 8.199 7.823 0.376 RESID 118 (M): N 116.528 116.528 118.133 -1.605 RESID 118 (M): C 177.384 177.384 177.304 0.080 RESID 118 (M): CA 59.275 59.275 57.833 1.442 RESID 118 (M): CB 33.959 33.959 32.471 1.488 RESID 118 (M): H 8.442 8.442 8.366 0.076 RESID 119 (T): N 105.036 105.036 108.632 -3.596 RESID 119 (T): C 173.698 173.698 174.586 -0.888 RESID 119 (T): CA 60.667 60.667 61.543 -0.876 RESID 119 (T): CB 69.513 69.513 69.156 0.357 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 123.541 0.287 RESID 120 (H): CA 56.865 56.865 56.429 0.436 RESID 120 (H): CB 28.064 28.064 31.280 -3.216 RESID 120 (H): H 7.160 7.160 7.877 -0.717 RESID 121 (N): N 119.862 119.862 120.140 -0.278 RESID 121 (N): C 172.676 172.676 173.356 -0.680 RESID 121 (N): CA 48.832 48.832 50.542 -1.710 RESID 121 (N): CB 39.097 39.097 38.148 0.949 RESID 121 (N): H 7.310 7.310 7.265 0.045 RESID 123 (P): C 177.534 177.534 176.058 1.476 RESID 123 (P): CA 63.741 63.741 63.326 0.415 RESID 123 (P): CB 31.775 31.775 32.274 -0.499 RESID 124 (I): N 122.925 122.925 121.966 0.959 RESID 124 (I): C 176.283 176.283 174.816 1.467 RESID 124 (I): CA 58.730 58.730 57.189 1.541 RESID 124 (I): CB 37.233 37.233 37.913 -0.680 RESID 124 (I): H 8.174 8.174 8.642 -0.468 RESID 125 (P): C 176.868 176.868 177.708 -0.840 RESID 125 (P): CA 62.385 62.385 62.050 0.335 RESID 125 (P): CB 27.782 27.782 29.769 -1.987 RESID 126 (V): N 116.272 116.272 118.642 -2.370 RESID 126 (V): C 176.584 176.584 177.194 -0.610 RESID 126 (V): CA 65.369 65.369 65.712 -0.343 RESID 126 (V): CB 29.835 29.835 30.445 -0.610 RESID 126 (V): H 8.968 8.968 8.117 0.851 RESID 127 (G): N 106.453 106.453 108.808 -2.355 RESID 127 (G): C 174.703 174.703 175.556 -0.853 RESID 127 (G): CA 46.759 46.759 47.263 -0.504 RESID 127 (G): H 7.649 7.649 8.430 -0.781 RESID 128 (E): N 121.659 121.659 121.850 -0.191 RESID 128 (E): C 179.564 179.564 178.636 0.928 RESID 128 (E): CA 57.803 57.803 59.115 -1.312 RESID 128 (E): CB 28.427 28.427 29.515 -1.088 RESID 128 (E): H 7.491 7.491 7.532 -0.041 RESID 129 (I): N 121.519 121.519 119.689 1.830 RESID 129 (I): C 176.160 176.160 177.568 -1.408 RESID 129 (I): CA 64.796 64.796 63.625 1.171 RESID 129 (I): CB 37.048 37.048 36.392 0.656 RESID 129 (I): H 7.994 7.994 7.986 0.008 RESID 130 (Y): N 117.160 117.160 120.139 -2.979 RESID 130 (Y): C 178.253 178.253 177.338 0.915 RESID 130 (Y): CA 55.169 55.169 60.297 -5.128 RESID 130 (Y): CB 35.832 35.832 37.771 -1.939 RESID 130 (Y): H 7.161 7.161 7.713 -0.552 RESID 131 (K): N 116.788 116.788 119.316 -2.528 RESID 131 (K): C 177.725 177.725 178.872 -1.147 RESID 131 (K): CA 59.987 59.987 59.824 0.163 RESID 131 (K): CB 31.065 31.065 32.179 -1.114 RESID 131 (K): H 7.892 7.892 7.808 0.084 RESID 132 (R): N 118.026 118.026 118.738 -0.712 RESID 132 (R): C 179.174 179.174 178.985 0.189 RESID 132 (R): CA 59.443 59.443 59.136 0.307 RESID 132 (R): CB 28.352 28.352 29.529 -1.177 RESID 132 (R): H 7.443 7.443 7.843 -0.400 RESID 133 (W): N 122.221 122.221 119.624 2.597 RESID 133 (W): C 178.412 178.412 178.927 -0.515 RESID 133 (W): CA 57.964 57.964 58.942 -0.978 RESID 133 (W): CB 28.473 28.473 28.281 0.192 RESID 133 (W): H 7.838 7.838 7.584 0.254 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.263 -0.057 RESID 134 (I): CA 64.967 64.967 65.787 -0.820 RESID 134 (I): CB 36.899 36.899 37.458 -0.559 RESID 134 (I): H 8.356 8.356 7.910 0.446 RESID 135 (I): N 121.563 121.563 120.007 1.556 RESID 135 (I): C 178.458 178.458 178.086 0.372 RESID 135 (I): CA 65.746 65.746 65.365 0.381 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.121 0.600 RESID 136 (L): N 122.910 122.910 120.912 1.998 RESID 136 (L): C 180.667 180.667 178.846 1.821 RESID 136 (L): CA 58.362 58.362 58.045 0.317 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.974 1.326 RESID 137 (G): C 175.559 175.559 176.090 -0.531 RESID 137 (G): CA 47.114 47.114 47.259 -0.145 RESID 137 (G): H 8.104 8.104 8.060 0.044 RESID 138 (L): N 123.101 123.101 122.766 0.335 RESID 138 (L): C 178.850 178.850 178.752 0.098 RESID 138 (L): CA 57.568 57.568 57.614 -0.046 RESID 138 (L): CB 40.986 40.986 41.424 -0.438 RESID 138 (L): H 9.333 9.333 8.261 1.072 RESID 139 (N): N 117.852 117.852 117.542 0.310 RESID 139 (N): C 177.742 177.742 177.439 0.303 RESID 139 (N): CA 56.533 56.533 56.577 -0.044 RESID 139 (N): CB 38.540 38.540 38.463 0.077 RESID 139 (N): H 8.600 8.600 8.355 0.245 RESID 140 (K): N 119.693 119.693 120.360 -0.667 RESID 140 (K): C 178.941 178.941 179.062 -0.121 RESID 140 (K): CA 59.532 59.532 59.388 0.144 RESID 140 (K): CB 31.590 31.590 32.381 -0.791 RESID 140 (K): H 7.498 7.498 7.556 -0.058 RESID 141 (I): N 120.496 120.496 120.149 0.347 RESID 141 (I): C 178.242 178.242 177.872 0.370 RESID 141 (I): CA 64.715 64.715 65.367 -0.652 RESID 141 (I): CB 37.361 37.361 38.045 -0.684 RESID 141 (I): H 7.830 7.830 7.965 -0.135 RESID 142 (V): N 118.907 118.907 118.866 0.041 RESID 142 (V): C 178.837 178.837 177.889 0.948 RESID 142 (V): CA 65.073 65.073 65.907 -0.834 RESID 142 (V): CB 30.815 30.815 31.288 -0.473 RESID 142 (V): H 8.405 8.405 8.193 0.212 RESID 143 (R): N 118.053 118.053 119.787 -1.734 RESID 143 (R): C 177.905 177.905 178.907 -1.002 RESID 143 (R): CA 57.985 57.985 58.818 -0.833 RESID 143 (R): CB 29.022 29.022 30.350 -1.328 RESID 143 (R): H 7.497 7.497 8.123 -0.626 RESID 144 (M): N 117.938 117.938 119.543 -1.605 RESID 144 (M): C 177.038 177.038 177.409 -0.371 RESID 144 (M): CA 57.002 57.002 56.881 0.121 RESID 144 (M): CB 31.937 31.937 33.051 -1.114 RESID 144 (M): H 7.794 7.794 7.772 0.022 RESID 145 (Y): N 117.996 117.996 121.057 -3.061 RESID 145 (Y): C 175.823 175.823 173.855 1.968 RESID 145 (Y): CA 58.392 58.392 57.675 0.717 RESID 145 (Y): CB 38.055 38.055 37.771 0.284 RESID 145 (Y): H 7.957 7.957 7.944 0.013 RESID 146 (S): N 117.703 117.703 115.560 2.143 RESID 146 (S): CA 55.843 55.843 55.725 0.118 RESID 146 (S): CB 62.819 62.819 64.377 -1.558 RESID 146 (S): H 7.816 7.816 7.365 0.451 RESID 147 (P): C 177.307 177.307 176.223 1.084 RESID 147 (P): CA 62.982 62.982 62.720 0.262 RESID 147 (P): CB 31.105 31.105 32.539 -1.434 RESID 148 (T): N 114.189 114.189 112.454 1.735 RESID 148 (T): C 174.384 174.384 173.120 1.264 RESID 148 (T): CA 61.754 61.754 61.714 0.040 RESID 148 (T): CB 69.126 69.126 69.434 -0.308 RESID 148 (T): H 8.243 8.243 8.145 0.098 RESID 149 (S): N 118.039 118.039 119.388 -1.349 RESID 149 (S): C 176.049 176.049 173.516 2.533 RESID 149 (S): CA 57.084 57.084 57.847 -0.763 RESID 149 (S): CB 63.773 63.773 65.385 -1.612 RESID 149 (S): H 8.209 8.209 8.374 -0.165 RESID 150 (I): N 123.218 123.218 115.634 7.584 RESID 150 (I): C 175.838 175.838 176.921 -1.083 RESID 150 (I): CA 61.409 61.409 62.155 -0.746 RESID 150 (I): CB 37.304 37.304 35.717 1.587 RESID 150 (I): H 8.462 8.462 8.625 -0.163 RESID 151 (L): N 120.025 120.025 121.436 -1.411 RESID 151 (L): C 177.716 177.716 177.195 0.521 RESID 151 (L): CA 56.064 56.064 57.514 -1.450 RESID 151 (L): CB 40.557 40.557 41.715 -1.159 RESID 151 (L): H 7.571 7.571 7.616 -0.045 RESID 152 (D): N 116.908 116.908 112.581 4.327 RESID 152 (D): C 175.895 175.895 175.727 0.168 RESID 152 (D): CA 53.746 53.746 53.160 0.586 RESID 152 (D): CB 41.286 41.286 40.141 1.145 RESID 152 (D): H 7.630 7.630 8.307 -0.677 RESID 153 (I): N 122.319 122.319 123.253 -0.934 RESID 153 (I): C 173.853 173.853 174.797 -0.944 RESID 153 (I): CA 59.638 59.638 60.752 -1.114 RESID 153 (I): CB 34.747 34.747 35.576 -0.829 RESID 153 (I): H 7.403 7.403 7.637 -0.234 RESID 154 (R): N 124.387 124.387 126.164 -1.777 RESID 154 (R): C 175.827 175.827 175.328 0.499 RESID 154 (R): CA 53.765 53.765 54.307 -0.542 RESID 154 (R): CB 31.680 31.680 32.976 -1.296 RESID 154 (R): H 8.139 8.139 8.033 0.106 RESID 155 (Q): N 127.249 127.249 125.483 1.766 RESID 155 (Q): C 177.138 177.138 176.368 0.770 RESID 155 (Q): CA 55.402 55.402 56.012 -0.610 RESID 155 (Q): CB 26.369 26.369 29.138 -2.769 RESID 155 (Q): H 7.672 7.672 7.557 0.115 RESID 156 (G): N 116.938 116.938 113.559 3.379 RESID 156 (G): C 173.487 173.487 174.876 -1.389 RESID 156 (G): CA 44.636 44.636 43.346 1.290 RESID 156 (G): H 9.758 9.758 8.834 0.924 RESID 157 (P): C 177.032 177.032 176.917 0.115 RESID 157 (P): CA 65.230 65.230 64.641 0.589 RESID 157 (P): CB 29.734 29.734 31.949 -2.215 RESID 158 (K): N 115.461 115.461 115.361 0.100 RESID 158 (K): C 175.647 175.647 175.734 -0.087 RESID 158 (K): CA 53.583 53.583 55.182 -1.599 RESID 158 (K): CB 31.253 31.253 32.341 -1.088 RESID 158 (K): H 8.450 8.450 8.117 0.333 RESID 159 (E): N 126.095 126.095 122.354 3.741 RESID 159 (E): C 174.613 174.613 174.935 -0.322 RESID 159 (E): CA 53.043 53.043 53.489 -0.446 RESID 159 (E): CB 30.960 30.960 30.333 0.627 RESID 159 (E): H 6.953 6.953 7.600 -0.647 RESID 160 (P): C 177.565 177.565 176.957 0.608 RESID 160 (P): CA 62.981 62.981 63.217 -0.236 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.219 3.068 RESID 161 (F): C 176.802 176.802 176.868 -0.066 RESID 161 (F): CA 62.535 62.535 62.262 0.273 RESID 161 (F): CB 38.448 38.448 39.717 -1.269 RESID 161 (F): H 9.394 9.394 9.175 0.219 RESID 162 (R): N 116.012 116.012 117.487 -1.475 RESID 162 (R): C 177.306 177.306 177.419 -0.113 RESID 162 (R): CA 59.309 59.309 58.663 0.646 RESID 162 (R): CB 28.973 28.973 28.758 0.215 RESID 162 (R): H 8.971 8.971 8.395 0.576 RESID 163 (D): N 119.311 119.311 120.743 -1.432 RESID 163 (D): C 178.200 178.200 177.580 0.620 RESID 163 (D): CA 56.674 56.674 56.829 -0.155 RESID 163 (D): CB 39.404 39.404 40.726 -1.322 RESID 163 (D): H 6.904 6.904 7.747 -0.843 RESID 164 (Y): N 124.751 124.751 121.860 2.891 RESID 164 (Y): C 175.827 175.827 177.684 -1.857 RESID 164 (Y): CA 59.022 59.022 61.055 -2.033 RESID 164 (Y): CB 37.334 37.334 38.285 -0.951 RESID 164 (Y): H 7.530 7.530 7.605 -0.075 RESID 165 (V): N 120.451 120.451 118.897 1.554 RESID 165 (V): C 177.809 177.809 177.895 -0.086 RESID 165 (V): CA 65.890 65.890 66.913 -1.023 RESID 165 (V): CB 30.516 30.516 31.105 -0.589 RESID 165 (V): H 8.199 8.199 8.064 0.135 RESID 166 (D): N 117.911 117.911 119.637 -1.726 RESID 166 (D): C 178.810 178.810 178.996 -0.186 RESID 166 (D): CA 57.211 57.211 57.504 -0.293 RESID 166 (D): CB 40.419 40.419 40.153 0.266 RESID 166 (D): H 7.436 7.436 7.817 -0.381 RESID 167 (R): N 119.417 119.417 119.689 -0.272 RESID 167 (R): C 178.956 178.956 178.670 0.286 RESID 167 (R): CA 59.500 59.500 59.588 -0.088 RESID 167 (R): CB 29.748 29.748 30.244 -0.496 RESID 167 (R): H 7.846 7.846 7.955 -0.109 RESID 168 (F): N 124.802 124.802 121.558 3.244 RESID 168 (F): C 177.173 177.173 177.167 0.006 RESID 168 (F): CA 61.738 61.738 61.807 -0.069 RESID 168 (F): CB 38.397 38.397 38.796 -0.399 RESID 168 (F): H 8.937 8.937 8.568 0.369 RESID 169 (Y): N 116.773 116.773 119.418 -2.645 RESID 169 (Y): C 178.933 178.933 177.401 1.532 RESID 169 (Y): CA 62.795 62.795 62.209 0.586 RESID 169 (Y): CB 36.463 36.463 38.458 -1.995 RESID 169 (Y): H 8.588 8.588 8.761 -0.173 RESID 170 (K): N 121.137 121.137 119.321 1.816 RESID 170 (K): C 179.460 179.460 179.179 0.281 RESID 170 (K): CA 59.469 59.469 59.430 0.039 RESID 170 (K): CB 31.416 31.416 31.944 -0.527 RESID 170 (K): H 8.188 8.188 8.362 -0.174 RESID 171 (T): N 117.164 117.164 116.633 0.531 RESID 171 (T): C 175.757 175.757 176.164 -0.407 RESID 171 (T): CA 65.985 65.985 65.678 0.307 RESID 171 (T): CB 67.866 67.866 68.516 -0.650 RESID 171 (T): H 7.593 7.593 7.879 -0.286 RESID 172 (L): N 122.652 122.652 121.808 0.844 RESID 172 (L): C 178.272 178.272 179.057 -0.785 RESID 172 (L): CA 57.093 57.093 57.599 -0.506 RESID 172 (L): CB 41.061 41.061 41.561 -0.500 RESID 172 (L): H 7.822 7.822 8.084 -0.262 RESID 173 (R): N 116.836 116.836 117.875 -1.039 RESID 173 (R): C 177.861 177.861 178.309 -0.448 RESID 173 (R): CA 57.454 57.454 57.929 -0.475 RESID 173 (R): CB 28.836 28.836 29.192 -0.356 RESID 173 (R): H 7.868 7.868 7.999 -0.131 RESID 174 (A): N 122.072 122.072 119.430 2.642 RESID 174 (A): C 178.754 178.754 177.391 1.363 RESID 174 (A): CA 53.140 53.140 52.187 0.953 RESID 174 (A): CB 17.696 17.696 19.041 -1.345 RESID 174 (A): H 7.502 7.502 7.260 0.242 RESID 175 (E): N 118.608 118.608 119.108 -0.500 RESID 175 (E): CA 56.862 56.862 55.056 1.806 RESID 175 (E): CB 29.061 29.061 30.111 -1.050 RESID 175 (E): H 7.891 7.891 7.449 0.442 RESID 176 (Q): C 176.010 176.010 174.715 1.295 RESID 176 (Q): CA 55.871 55.871 55.406 0.465 RESID 176 (Q): CB 27.612 27.612 27.991 -0.379 RESID 177 (A): N 123.211 123.211 126.795 -3.584 RESID 177 (A): C 177.935 177.935 176.084 1.851 RESID 177 (A): CA 52.492 52.492 50.687 1.805 RESID 177 (A): CB 18.267 18.267 21.132 -2.865 RESID 177 (A): H 7.910 7.910 8.248 -0.338 RESID 178 (S): N 114.405 114.405 115.418 -1.013 RESID 178 (S): C 174.829 174.829 175.723 -0.894 RESID 178 (S): CA 57.818 57.818 58.633 -0.815 RESID 178 (S): CB 63.324 63.324 64.787 -1.463 RESID 178 (S): H 8.050 8.050 8.362 -0.312 RESID 179 (Q): N 121.601 121.601 121.515 0.086 RESID 179 (Q): CA 56.477 56.477 59.300 -2.823 RESID 179 (Q): CB 28.612 28.612 28.717 -0.105 RESID 179 (Q): H 8.387 8.387 9.092 -0.705 RESID 182 (K): C 177.038 177.038 178.860 -1.822 RESID 183 (N): N 119.440 119.440 119.054 0.386 RESID 183 (N): C 175.535 175.535 177.388 -1.853 RESID 183 (N): CA 53.510 53.510 56.708 -3.198 RESID 183 (N): CB 38.063 38.063 38.422 -0.359 RESID 183 (N): H 8.361 8.361 8.381 -0.020 RESID 184 (A): N 123.874 123.874 122.579 1.295 RESID 184 (A): C 178.395 178.395 179.113 -0.718 RESID 184 (A): CA 53.252 53.252 54.954 -1.702 RESID 184 (A): CB 18.013 18.013 18.316 -0.303 RESID 184 (A): H 8.113 8.113 7.666 0.447 RESID 185 (A): N 122.374 122.374 121.021 1.353 RESID 185 (A): C 179.011 179.011 179.599 -0.588 RESID 185 (A): CA 52.991 52.991 55.502 -2.511 RESID 185 (A): CB 17.509 17.509 18.429 -0.920 RESID 185 (A): H 8.228 8.228 7.927 0.301 RESID 186 (T): N 114.868 114.868 110.185 4.683 RESID 186 (T): C 175.524 175.524 176.897 -1.373 RESID 186 (T): CA 64.805 64.805 65.708 -0.903 RESID 186 (T): CB 68.599 68.599 69.179 -0.580 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 120.186 0.243 RESID 187 (E): C 177.966 177.966 177.587 0.379 RESID 187 (E): CA 59.121 59.121 58.475 0.646 RESID 187 (E): CB 28.388 28.388 30.322 -1.934 RESID 187 (E): H 8.501 8.501 8.147 0.354 RESID 188 (T): N 113.138 113.138 113.640 -0.502 RESID 188 (T): C 176.432 176.432 175.890 0.542 RESID 188 (T): CA 64.518 64.518 64.538 -0.020 RESID 188 (T): CB 68.412 68.412 70.348 -1.936 RESID 188 (T): H 7.655 7.655 8.260 -0.605 RESID 189 (L): N 123.675 123.675 123.634 0.041 RESID 189 (L): C 177.464 177.464 178.244 -0.780 RESID 189 (L): CA 57.020 57.020 58.113 -1.093 RESID 189 (L): CB 41.061 41.061 41.024 0.037 RESID 189 (L): H 7.774 7.774 7.924 -0.150 RESID 190 (L): N 119.986 119.986 120.468 -0.482 RESID 190 (L): C 180.380 180.380 177.777 2.603 RESID 190 (L): CA 57.020 57.020 57.832 -0.812 RESID 190 (L): CB 40.622 40.622 41.198 -0.576 RESID 190 (L): H 7.555 7.555 7.744 -0.189 RESID 191 (V): N 117.204 117.204 112.337 4.867 RESID 191 (V): C 177.419 177.419 178.601 -1.182 RESID 191 (V): CA 65.633 65.633 64.184 1.449 RESID 191 (V): CB 30.956 30.956 31.200 -0.244 RESID 191 (V): H 7.362 7.362 7.305 0.057 RESID 192 (Q): N 117.410 117.410 121.254 -3.844 RESID 192 (Q): C 177.688 177.688 177.772 -0.084 RESID 192 (Q): CA 58.390 58.390 58.557 -0.167 RESID 192 (Q): CB 27.993 27.993 28.611 -0.618 RESID 192 (Q): H 7.833 7.833 8.615 -0.782 RESID 193 (N): N 115.828 115.828 115.193 0.635 RESID 193 (N): C 174.885 174.885 173.986 0.899 RESID 193 (N): CA 52.412 52.412 52.971 -0.559 RESID 193 (N): CB 37.762 37.762 39.504 -1.742 RESID 193 (N): H 7.754 7.754 8.377 -0.623 RESID 194 (A): N 124.973 124.973 122.611 2.362 RESID 194 (A): C 175.707 175.707 176.775 -1.068 RESID 194 (A): CA 51.299 51.299 51.964 -0.665 RESID 194 (A): CB 17.899 17.899 19.611 -1.712 RESID 194 (A): H 7.223 7.223 7.488 -0.265 RESID 195 (N): N 119.681 119.681 119.753 -0.072 RESID 195 (N): C 172.979 172.979 175.364 -2.385 RESID 195 (N): CA 50.977 50.977 52.243 -1.266 RESID 195 (N): CB 34.826 34.826 37.680 -2.854 RESID 195 (N): H 8.998 8.998 8.336 0.662 RESID 196 (P): C 178.957 178.957 178.220 0.737 RESID 196 (P): CA 66.313 66.313 66.026 0.287 RESID 196 (P): CB 31.188 31.188 31.794 -0.606 RESID 197 (D): N 115.972 115.972 117.366 -1.394 RESID 197 (D): C 179.114 179.114 178.071 1.043 RESID 197 (D): CA 56.882 56.882 56.354 0.528 RESID 197 (D): CB 40.323 40.323 40.612 -0.289 RESID 197 (D): H 7.626 7.626 9.223 -1.597 RESID 198 (C): N 116.920 116.920 119.258 -2.338 RESID 198 (C): C 176.548 176.548 176.137 0.411 RESID 198 (C): CA 63.112 63.112 61.786 1.326 RESID 198 (C): CB 27.065 27.065 28.269 -1.204 RESID 198 (C): H 8.484 8.484 7.891 0.593 RESID 199 (K): N 122.047 122.047 121.035 1.012 RESID 199 (K): C 178.115 178.115 178.462 -0.347 RESID 199 (K): CA 60.964 60.964 60.008 0.956 RESID 199 (K): CB 31.374 31.374 32.354 -0.980 RESID 199 (K): H 9.403 9.403 8.558 0.845 RESID 200 (T): N 113.368 113.368 112.662 0.706 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 65.758 0.461 RESID 200 (T): CB 68.305 68.305 68.409 -0.104 RESID 200 (T): H 7.513 7.513 7.705 -0.192 RESID 201 (I): N 122.754 122.754 121.764 0.990 RESID 201 (I): C 178.422 178.422 178.310 0.112 RESID 201 (I): CA 63.967 63.967 63.974 -0.007 RESID 201 (I): CB 37.242 37.242 37.831 -0.589 RESID 201 (I): H 6.717 6.717 7.062 -0.345 RESID 202 (L): N 119.172 119.172 120.370 -1.198 RESID 202 (L): C 180.658 180.658 178.944 1.714 RESID 202 (L): CA 57.088 57.088 57.709 -0.621 RESID 202 (L): CB 40.987 40.987 41.436 -0.449 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.599 0.765 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.964 0.333 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.475 -0.068 RESID 204 (A): N 120.509 120.509 121.099 -0.590 RESID 204 (A): C 178.811 178.811 177.593 1.218 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.320 -1.827 RESID 204 (A): H 7.076 7.076 7.429 -0.353 RESID 205 (L): N 118.566 118.566 120.443 -1.877 RESID 205 (L): C 178.468 178.468 177.438 1.030 RESID 205 (L): CA 55.890 55.890 54.348 1.542 RESID 205 (L): CB 41.396 41.396 42.412 -1.016 RESID 205 (L): H 7.325 7.325 7.246 0.079 RESID 206 (G): N 104.977 104.977 107.460 -2.483 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.332 -0.420 RESID 206 (G): H 7.392 7.392 8.435 -1.043 RESID 207 (P): C 178.103 178.103 177.613 0.490 RESID 207 (P): CA 63.017 63.017 63.913 -0.896 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.872 3.118 RESID 208 (G): C 174.548 174.548 173.992 0.556 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.091 0.569 RESID 209 (A): N 123.671 123.671 123.852 -0.181 RESID 209 (A): C 177.737 177.737 177.344 0.393 RESID 209 (A): CA 52.003 52.003 52.519 -0.516 RESID 209 (A): CB 18.649 18.649 19.224 -0.575 RESID 209 (A): H 7.060 7.060 7.717 -0.657 RESID 210 (T): N 113.573 113.573 114.626 -1.053 RESID 210 (T): C 175.876 175.876 176.045 -0.169 RESID 210 (T): CA 59.969 59.969 61.615 -1.646 RESID 210 (T): CB 70.921 70.921 70.176 0.745 RESID 210 (T): H 8.509 8.509 8.011 0.498 RESID 211 (L): N 122.818 122.818 123.694 -0.876 RESID 211 (L): C 179.156 179.156 179.032 0.124 RESID 211 (L): CA 57.717 57.717 58.728 -1.011 RESID 211 (L): CB 40.094 40.094 41.374 -1.280 RESID 211 (L): H 8.808 8.808 8.745 0.063 RESID 212 (E): N 117.954 117.954 119.365 -1.411 RESID 212 (E): C 179.562 179.562 178.877 0.685 RESID 212 (E): CA 59.912 59.912 59.864 0.048 RESID 212 (E): CB 28.175 28.175 29.309 -1.134 RESID 212 (E): H 8.486 8.486 8.766 -0.280 RESID 213 (E): N 120.923 120.923 119.455 1.468 RESID 213 (E): C 180.145 180.145 179.077 1.068 RESID 213 (E): CA 59.008 59.008 59.172 -0.164 RESID 213 (E): CB 28.702 28.702 29.228 -0.526 RESID 213 (E): H 7.686 7.686 7.568 0.118 RESID 214 (M): N 120.367 120.367 119.588 0.779 RESID 214 (M): C 177.479 177.479 178.373 -0.894 RESID 214 (M): CA 59.799 59.799 59.923 -0.124 RESID 214 (M): CB 32.189 32.189 32.600 -0.411 RESID 214 (M): H 8.438 8.438 8.417 0.021 RESID 215 (M): N 117.265 117.265 119.582 -2.317 RESID 215 (M): C 179.727 179.727 178.223 1.504 RESID 215 (M): CA 58.940 58.940 58.497 0.443 RESID 215 (M): CB 31.807 31.807 32.120 -0.313 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 115.112 1.953 RESID 216 (T): C 176.723 176.723 176.935 -0.212 RESID 216 (T): CA 66.075 66.075 66.309 -0.234 RESID 216 (T): CB 68.120 68.120 68.746 -0.626 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.379 -1.095 RESID 217 (A): C 179.598 179.598 178.357 1.241 RESID 217 (A): CA 54.428 54.428 54.383 0.045 RESID 217 (A): CB 18.026 18.026 18.599 -0.573 RESID 217 (A): H 7.900 7.900 8.073 -0.173 RESID 218 (C): N 111.318 111.318 116.179 -4.861 RESID 218 (C): C 175.569 175.569 174.058 1.511 RESID 218 (C): CA 59.945 59.945 58.104 1.841 RESID 218 (C): CB 27.627 27.627 28.464 -0.837 RESID 218 (C): H 7.318 7.318 7.633 -0.315 RESID 219 (Q): N 122.549 122.549 121.493 1.056 RESID 219 (Q): C 176.515 176.515 176.261 0.254 RESID 219 (Q): CA 57.863 57.863 56.930 0.933 RESID 219 (Q): CB 27.685 27.685 28.192 -0.506 RESID 219 (Q): H 7.437 7.437 7.362 0.075 RESID 220 (G): N 110.115 110.115 113.127 -3.012 RESID 220 (G): C 174.546 174.546 173.918 0.628 RESID 220 (G): CA 44.931 44.931 45.479 -0.548 RESID 220 (G): H 8.555 8.555 8.723 -0.168 N HA C CA CB H RESID 3 (V): -0.077 ----- -0.300 -1.783 -2.061 -0.165 RESID 4 (Q): 0.418 ----- 1.233 -0.020 -0.913 -0.213 RESID 5 (N): 1.824 ----- -0.257 -2.891 -1.500 0.034 RESID 6 (L): -4.890 ----- 1.488 -0.146 -1.606 -0.584 RESID 7 (Q): -1.323 ----- -0.055 0.340 -0.244 -0.648 RESID 8 (G): 1.243 ----- 0.265 -0.171 ----- 0.401 RESID 9 (Q): 1.358 ----- -0.417 -1.206 -0.496 -0.164 RESID 10 (M): -1.933 ----- -0.415 -0.446 -0.664 -0.220 RESID 11 (V): 3.735 ----- 0.369 0.755 -0.368 0.062 RESID 12 (H): -0.127 ----- ----- 0.945 0.675 -0.019 RESID 13 (Q): -0.885 ----- -0.339 -0.568 0.699 0.143 RESID 14 (A): -1.065 ----- 0.288 -0.457 -1.658 -0.046 RESID 15 (I): -1.092 ----- -1.801 -0.180 -0.561 -0.316 RESID 16 (S): 0.684 ----- 0.009 -1.820 -0.343 -0.079 RESID 17 (P): ----- ----- 0.365 -0.724 -0.854 ----- RESID 18 (R): -0.726 ----- 1.091 -0.752 -1.088 -0.656 RESID 19 (T): 2.245 ----- -0.883 -0.965 -0.666 0.259 RESID 20 (L): -1.030 ----- -0.683 -0.567 -1.219 -0.637 RESID 21 (N): -1.151 ----- 0.074 -0.795 -1.159 0.220 RESID 22 (A): -0.983 ----- ----- -0.758 -0.621 -0.279 RESID 23 (W): ----- ----- -2.191 -2.009 -0.557 ----- RESID 24 (V): 0.138 ----- 0.455 0.031 -0.524 0.110 RESID 25 (K): -3.474 ----- 0.063 -1.042 -1.550 0.187 RESID 26 (V): ----- ----- -0.533 -1.027 ----- ----- RESID 27 (V): 1.695 ----- 1.329 -0.776 -0.845 -0.117 RESID 28 (E): 0.712 ----- -0.762 -0.517 -0.543 0.580 RESID 29 (E): -1.929 ----- -0.218 -0.067 -0.481 -0.022 RESID 30 (K): -3.619 ----- 0.867 1.023 1.268 0.061 RESID 31 (A): 0.253 ----- -2.767 -1.828 -1.932 0.484 RESID 32 (F): -3.460 ----- 0.087 1.529 -1.516 -0.958 RESID 33 (S): -3.019 ----- -1.332 0.512 -1.431 -0.495 RESID 34 (P): ----- ----- 0.511 0.507 -0.916 ----- RESID 35 (E): -1.791 ----- -0.848 -0.225 -0.066 0.802 RESID 36 (V): -2.489 ----- -0.357 -1.412 -1.370 0.379 RESID 37 (I): -0.847 ----- 0.506 0.007 -1.522 -0.140 RESID 38 (P): ----- ----- 1.158 -0.967 -1.950 ----- RESID 39 (M): -0.191 ----- -0.991 0.354 -0.514 -0.509 RESID 40 (F): -0.030 ----- 1.433 -0.202 -1.365 -0.248 RESID 41 (S): -0.824 ----- 0.004 0.520 ----- 0.137 RESID 42 (A): -1.249 ----- -0.077 -0.115 -1.512 0.246 RESID 44 (S): -2.942 ----- 0.958 -1.069 0.131 -0.463 RESID 45 (E): 4.155 ----- 1.213 0.161 -1.280 -0.030 RESID 46 (G): 4.565 ----- 0.037 0.523 ----- 0.778 RESID 47 (A): -4.387 ----- 1.380 0.611 -0.241 -0.043 RESID 48 (T): -6.776 ----- 0.069 -0.945 0.315 0.531 RESID 49 (P): ----- ----- -1.517 0.470 -1.909 ----- RESID 50 (Q): -0.837 ----- 1.102 0.545 -0.179 0.423 RESID 51 (D): 0.415 ----- -0.818 -0.056 0.041 0.247 RESID 52 (L): 0.675 ----- -0.112 -0.497 -2.337 -0.301 RESID 53 (N): 0.935 ----- 0.605 -0.017 -1.820 0.194 RESID 54 (T): 2.161 ----- 0.706 -0.380 -1.319 0.341 RESID 55 (M): 0.960 ----- 0.182 1.847 0.464 -0.076 RESID 56 (L): 0.928 ----- -0.460 0.128 -1.106 0.479 RESID 57 (N): -2.121 ----- -0.650 -1.258 -1.248 -0.273 RESID 58 (T): -2.998 ----- -0.718 -1.609 -0.147 -0.389 RESID 59 (V): 4.401 ----- -0.648 2.036 -0.730 -0.242 RESID 60 (G): 2.253 ----- -0.786 -2.411 ----- 0.692 RESID 61 (G): 0.421 ----- -1.480 -1.039 ----- -0.182 RESID 62 (H): -3.580 ----- ----- -0.381 0.324 0.466 RESID 63 (Q): -5.049 ----- 1.487 0.983 -0.725 0.287 RESID 64 (A): 0.071 ----- 1.410 -0.141 -0.839 0.176 RESID 65 (A): 0.339 ----- -0.059 -0.694 -1.163 -0.333 RESID 66 (M): -2.554 ----- 1.092 -2.073 -2.334 -0.154 RESID 67 (Q): 2.147 ----- -0.086 -0.359 -1.286 -0.026 RESID 68 (M): -0.818 ----- 1.251 0.582 -0.499 -0.136 RESID 69 (L): 3.359 ----- -0.394 0.521 -0.539 -0.108 RESID 70 (K): -0.615 ----- 0.253 -1.030 -1.475 -0.056 RESID 71 (E): 0.899 ----- 0.221 0.035 -0.771 0.227 RESID 72 (T): 1.094 ----- -0.572 -0.420 -0.513 0.116 RESID 73 (I): 0.269 ----- -0.732 -0.424 -0.823 -0.327 RESID 74 (N): -1.174 ----- 1.042 -1.143 -1.159 -0.415 RESID 75 (E): 1.389 ----- 0.973 -0.147 -0.762 0.050 RESID 76 (E): 1.614 ----- 0.912 -0.684 -2.328 -0.021 RESID 77 (A): 3.036 ----- -0.689 -0.426 -1.337 0.315 RESID 78 (A): -0.911 ----- 1.393 -0.714 -1.469 -0.290 RESID 79 (E): 2.446 ----- -0.094 -0.878 -1.526 0.075 RESID 80 (W): -0.519 ----- 1.199 0.876 -0.886 -0.338 RESID 81 (D): 0.342 ----- 0.746 -0.098 -1.868 -0.052 RESID 82 (R): 2.128 ----- -0.012 0.034 -0.692 0.394 RESID 83 (L): -1.353 ----- -0.830 -1.820 -0.847 -0.313 RESID 84 (H): 3.263 ----- ----- 0.271 -1.873 -0.360 RESID 85 (P): ----- ----- 0.159 0.059 -1.513 ----- RESID 86 (V): 1.753 ----- 0.312 -1.046 -0.603 0.084 RESID 87 (H): 2.653 ----- ----- 0.591 -1.560 0.550 RESID 88 (A): -1.204 ----- -0.836 -0.381 -0.385 -0.389 RESID 89 (G): 0.401 ----- -1.466 0.317 ----- -0.547 RESID 90 (P): ----- ----- 0.541 -0.438 -1.572 ----- RESID 91 (I): 5.469 ----- 0.306 -0.622 -0.857 0.176 RESID 92 (A): 0.829 ----- -2.284 -0.557 -1.177 -0.230 RESID 93 (P): ----- ----- 0.989 -0.893 -1.251 ----- RESID 94 (G): 8.446 ----- 0.476 -0.035 ----- 0.463 RESID 95 (Q): 1.207 ----- -0.199 0.044 -2.084 -0.097 RESID 96 (M): 1.766 ----- 0.156 0.834 -0.884 0.110 RESID 97 (R): -1.073 ----- -1.692 -1.657 -2.070 0.091 RESID 98 (E): -2.307 ----- -0.122 -0.856 -0.767 -0.284 RESID 99 (P): ----- ----- 0.449 0.228 ----- ----- RESID 100 (R): 1.314 ----- -0.005 -1.265 -1.717 1.223 RESID 101 (G): 8.458 ----- 0.056 0.615 ----- 2.410 RESID 102 (S): -0.261 ----- 1.074 -0.163 -1.053 0.819 RESID 103 (D): -0.428 ----- 1.872 -0.494 0.241 -0.058 RESID 104 (I): 7.103 ----- -3.792 1.299 -1.698 -0.071 RESID 105 (A): -5.694 ----- -0.320 -1.536 -1.546 -0.640 RESID 106 (G): -4.312 ----- -1.769 -0.812 ----- -0.355 RESID 107 (T): -1.533 ----- 1.352 -1.502 -0.802 0.202 RESID 108 (T): -6.432 ----- -0.890 -0.985 -0.804 -0.520 RESID 109 (S): -4.757 ----- 0.417 -3.333 -0.898 -0.690 RESID 110 (T): -0.843 ----- 0.107 -1.012 0.409 0.015 RESID 111 (L): -0.634 ----- -0.116 -1.036 -1.227 0.067 RESID 112 (Q): -1.028 ----- 1.167 -0.438 -0.953 -0.712 RESID 113 (E): 1.138 ----- -1.310 -0.758 -0.855 -0.064 RESID 114 (Q): -1.211 ----- -0.401 0.101 -1.991 -0.225 RESID 115 (I): -1.670 ----- 1.190 0.371 -0.492 -0.051 RESID 116 (G): 3.219 ----- 0.438 -0.060 ----- -0.010 RESID 117 (W): 0.826 ----- 0.738 2.869 -2.644 0.376 RESID 118 (M): -1.605 ----- 0.080 1.442 1.488 0.076 RESID 119 (T): -3.596 ----- -0.888 -0.876 0.357 0.021 RESID 120 (H): 0.287 ----- ----- 0.436 -3.216 -0.717 RESID 121 (N): -0.278 ----- -0.680 -1.710 0.949 0.045 RESID 123 (P): ----- ----- 1.476 0.415 -0.499 ----- RESID 124 (I): 0.959 ----- 1.467 1.541 -0.680 -0.468 RESID 125 (P): ----- ----- -0.840 0.335 -1.987 ----- RESID 126 (V): -2.370 ----- -0.610 -0.343 -0.610 0.851 RESID 127 (G): -2.355 ----- -0.853 -0.504 ----- -0.781 RESID 128 (E): -0.191 ----- 0.928 -1.312 -1.088 -0.041 RESID 129 (I): 1.830 ----- -1.408 1.171 0.656 0.008 RESID 130 (Y): -2.979 ----- 0.915 -5.128 -1.939 -0.552 RESID 131 (K): -2.528 ----- -1.147 0.163 -1.114 0.084 RESID 132 (R): -0.712 ----- 0.189 0.307 -1.177 -0.400 RESID 133 (W): 2.597 ----- -0.515 -0.978 0.192 0.254 RESID 134 (I): -0.360 ----- -0.057 -0.820 -0.559 0.446 RESID 135 (I): 1.556 ----- 0.372 0.381 -1.098 0.600 RESID 136 (L): 1.998 ----- 1.821 0.317 -1.099 -0.026 RESID 137 (G): 1.326 ----- -0.531 -0.145 ----- 0.044 RESID 138 (L): 0.335 ----- 0.098 -0.046 -0.438 1.072 RESID 139 (N): 0.310 ----- 0.303 -0.044 0.077 0.245 RESID 140 (K): -0.667 ----- -0.121 0.144 -0.791 -0.058 RESID 141 (I): 0.347 ----- 0.370 -0.652 -0.684 -0.135 RESID 142 (V): 0.041 ----- 0.948 -0.834 -0.473 0.212 RESID 143 (R): -1.734 ----- -1.002 -0.833 -1.328 -0.626 RESID 144 (M): -1.605 ----- -0.371 0.121 -1.114 0.022 RESID 145 (Y): -3.061 ----- 1.968 0.717 0.284 0.013 RESID 146 (S): 2.143 ----- ----- 0.118 -1.558 0.451 RESID 147 (P): ----- ----- 1.084 0.262 -1.434 ----- RESID 148 (T): 1.735 ----- 1.264 0.040 -0.308 0.098 RESID 149 (S): -1.349 ----- 2.533 -0.763 -1.612 -0.165 RESID 150 (I): 7.584 ----- -1.083 -0.746 1.587 -0.163 RESID 151 (L): -1.411 ----- 0.521 -1.450 -1.159 -0.045 RESID 152 (D): 4.327 ----- 0.168 0.586 1.145 -0.677 RESID 153 (I): -0.934 ----- -0.944 -1.114 -0.829 -0.234 RESID 154 (R): -1.777 ----- 0.499 -0.542 -1.296 0.106 RESID 155 (Q): 1.766 ----- 0.770 -0.610 -2.769 0.115 RESID 156 (G): 3.379 ----- -1.389 1.290 ----- 0.924 RESID 157 (P): ----- ----- 0.115 0.589 -2.215 ----- RESID 158 (K): 0.100 ----- -0.087 -1.599 -1.088 0.333 RESID 159 (E): 3.741 ----- -0.322 -0.446 0.627 -0.647 RESID 160 (P): ----- ----- 0.608 -0.236 -0.572 ----- RESID 161 (F): 3.068 ----- -0.066 0.273 -1.269 0.219 RESID 162 (R): -1.475 ----- -0.113 0.646 0.215 0.576 RESID 163 (D): -1.432 ----- 0.620 -0.155 -1.322 -0.843 RESID 164 (Y): 2.891 ----- -1.857 -2.033 -0.951 -0.075 RESID 165 (V): 1.554 ----- -0.086 -1.023 -0.589 0.135 RESID 166 (D): -1.726 ----- -0.186 -0.293 0.266 -0.381 RESID 167 (R): -0.272 ----- 0.286 -0.088 -0.496 -0.109 RESID 168 (F): 3.244 ----- 0.006 -0.069 -0.399 0.369 RESID 169 (Y): -2.645 ----- 1.532 0.586 -1.995 -0.173 RESID 170 (K): 1.816 ----- 0.281 0.039 -0.527 -0.174 RESID 171 (T): 0.531 ----- -0.407 0.307 -0.650 -0.286 RESID 172 (L): 0.844 ----- -0.785 -0.506 -0.500 -0.262 RESID 173 (R): -1.039 ----- -0.448 -0.475 -0.356 -0.131 RESID 174 (A): 2.642 ----- 1.363 0.953 -1.345 0.242 RESID 175 (E): -0.500 ----- ----- 1.806 -1.050 0.442 RESID 176 (Q): ----- ----- 1.295 0.465 -0.379 ----- RESID 177 (A): -3.584 ----- 1.851 1.805 -2.865 -0.338 RESID 178 (S): -1.013 ----- -0.894 -0.815 -1.463 -0.312 RESID 179 (Q): 0.086 ----- ----- -2.823 -0.105 -0.705 RESID 182 (K): ----- ----- -1.822 ----- ----- ----- RESID 183 (N): 0.386 ----- -1.853 -3.198 -0.359 -0.020 RESID 184 (A): 1.295 ----- -0.718 -1.702 -0.303 0.447 RESID 185 (A): 1.353 ----- -0.588 -2.511 -0.920 0.301 RESID 186 (T): 4.683 ----- -1.373 -0.903 -0.580 0.056 RESID 187 (E): 0.243 ----- 0.379 0.646 -1.934 0.354 RESID 188 (T): -0.502 ----- 0.542 -0.020 -1.936 -0.605 RESID 189 (L): 0.041 ----- -0.780 -1.093 0.037 -0.150 RESID 190 (L): -0.482 ----- 2.603 -0.812 -0.576 -0.189 RESID 191 (V): 4.867 ----- -1.182 1.449 -0.244 0.057 RESID 192 (Q): -3.844 ----- -0.084 -0.167 -0.618 -0.782 RESID 193 (N): 0.635 ----- 0.899 -0.559 -1.742 -0.623 RESID 194 (A): 2.362 ----- -1.068 -0.665 -1.712 -0.265 RESID 195 (N): -0.072 ----- -2.385 -1.266 -2.854 0.662 RESID 196 (P): ----- ----- 0.737 0.287 -0.606 ----- RESID 197 (D): -1.394 ----- 1.043 0.528 -0.289 -1.597 RESID 198 (C): -2.338 ----- 0.411 1.326 -1.204 0.593 RESID 199 (K): 1.012 ----- -0.347 0.956 -0.980 0.845 RESID 200 (T): 0.706 ----- -0.147 0.461 -0.104 -0.192 RESID 201 (I): 0.990 ----- 0.112 -0.007 -0.589 -0.345 RESID 202 (L): -1.198 ----- 1.714 -0.621 -0.449 -0.084 RESID 203 (K): 0.765 ----- 1.245 0.333 -1.842 -0.068 RESID 204 (A): -0.590 ----- 1.218 1.149 -1.827 -0.353 RESID 205 (L): -1.877 ----- 1.030 1.542 -1.016 0.079 RESID 206 (G): -2.483 ----- -3.199 -0.420 ----- -1.043 RESID 207 (P): ----- ----- 0.490 -0.896 -1.157 ----- RESID 208 (G): 3.118 ----- 0.556 0.712 ----- 0.569 RESID 209 (A): -0.181 ----- 0.393 -0.516 -0.575 -0.657 RESID 210 (T): -1.053 ----- -0.169 -1.646 0.745 0.498 RESID 211 (L): -0.876 ----- 0.124 -1.011 -1.280 0.063 RESID 212 (E): -1.411 ----- 0.685 0.048 -1.134 -0.280 RESID 213 (E): 1.468 ----- 1.068 -0.164 -0.526 0.118 RESID 214 (M): 0.779 ----- -0.894 -0.124 -0.411 0.021 RESID 215 (M): -2.317 ----- 1.504 0.443 -0.313 0.274 RESID 216 (T): 1.953 ----- -0.212 -0.234 -0.626 0.252 RESID 217 (A): -1.095 ----- 1.241 0.045 -0.573 -0.173 RESID 218 (C): -4.861 ----- 1.511 1.841 -0.837 -0.315 RESID 219 (Q): 1.056 ----- 0.254 0.933 -0.506 0.075 RESID 220 (G): -3.012 ----- 0.628 -0.548 ----- -0.168 DATA CS_STAT_INFO N RMS: 2.496 ppm Count: 196 Average Difference: -0.039 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 206 Average Difference: -0.061 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 214 Average Difference: 0.282 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.237 ppm Count: 196 Average Difference: 0.902 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 196 Average Difference: 0.016 +/- 0.451 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.804 4.987 RESID 2 (I): C 175.063 175.063 174.512 0.551 RESID 2 (I): CA 60.065 60.065 59.880 0.185 RESID 2 (I): CB 36.867 36.867 41.153 -4.286 RESID 2 (I): H 8.831 8.831 8.074 0.757 RESID 3 (V): N 123.354 123.354 124.396 -1.042 RESID 3 (V): C 173.617 173.617 173.524 0.093 RESID 3 (V): CA 58.823 58.823 60.096 -1.273 RESID 3 (V): CB 34.329 34.329 37.011 -2.682 RESID 3 (V): H 8.860 8.860 9.012 -0.152 RESID 4 (Q): N 122.481 122.481 123.853 -1.372 RESID 4 (Q): C 176.888 176.888 175.614 1.274 RESID 4 (Q): CA 54.550 54.550 54.681 -0.131 RESID 4 (Q): CB 29.830 29.830 30.571 -0.741 RESID 4 (Q): H 8.296 8.296 8.539 -0.243 RESID 5 (N): N 124.947 124.947 124.731 0.216 RESID 5 (N): C 177.119 177.119 177.076 0.043 RESID 5 (N): CA 50.735 50.735 53.442 -2.707 RESID 5 (N): CB 38.044 38.044 39.594 -1.550 RESID 5 (N): H 8.826 8.826 8.886 -0.060 RESID 6 (L): N 119.183 119.183 124.208 -5.025 RESID 6 (L): C 178.117 178.117 177.635 0.482 RESID 6 (L): CA 56.988 56.988 57.432 -0.444 RESID 6 (L): CB 40.486 40.486 42.167 -1.681 RESID 6 (L): H 8.105 8.105 8.771 -0.666 RESID 7 (Q): N 116.388 116.388 118.012 -1.624 RESID 7 (Q): C 176.227 176.227 176.086 0.141 RESID 7 (Q): CA 55.791 55.791 55.234 0.556 RESID 7 (Q): CB 27.704 27.704 28.858 -1.153 RESID 7 (Q): H 7.501 7.501 8.392 -0.891 RESID 8 (G): N 108.183 108.183 106.064 2.119 RESID 8 (G): C 174.173 174.173 173.843 0.330 RESID 8 (G): CA 45.064 45.064 45.142 -0.078 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.093 1.394 RESID 9 (Q): C 175.131 175.131 175.522 -0.391 RESID 9 (Q): CA 53.886 53.886 55.071 -1.185 RESID 9 (Q): CB 28.735 28.735 29.202 -0.467 RESID 9 (Q): H 7.851 7.851 7.997 -0.146 RESID 10 (M): N 121.210 121.210 122.601 -1.391 RESID 10 (M): C 175.932 175.932 176.636 -0.704 RESID 10 (M): CA 53.785 53.785 53.832 -0.047 RESID 10 (M): CB 30.347 30.347 30.933 -0.586 RESID 10 (M): H 8.400 8.400 8.597 -0.197 RESID 11 (V): N 120.416 120.416 118.510 1.906 RESID 11 (V): C 174.205 174.205 174.382 -0.177 RESID 11 (V): CA 59.235 59.235 58.863 0.372 RESID 11 (V): CB 34.596 34.596 34.985 -0.389 RESID 11 (V): H 9.040 9.040 8.927 0.113 RESID 12 (H): N 121.909 121.909 119.490 2.419 RESID 12 (H): CA 56.870 56.870 54.104 2.766 RESID 12 (H): CB 31.668 31.668 30.350 1.318 RESID 12 (H): H 8.642 8.642 7.606 1.036 RESID 13 (Q): N 126.082 126.082 123.999 2.083 RESID 13 (Q): C 173.720 173.720 174.640 -0.920 RESID 13 (Q): CA 53.626 53.626 54.308 -0.682 RESID 13 (Q): CB 31.475 31.475 30.489 0.986 RESID 13 (Q): H 7.896 7.896 8.196 -0.300 RESID 14 (A): N 125.781 125.781 127.544 -1.763 RESID 14 (A): C 178.131 178.131 177.967 0.164 RESID 14 (A): CA 51.739 51.739 52.308 -0.569 RESID 14 (A): CB 18.009 18.009 19.553 -1.544 RESID 14 (A): H 8.247 8.247 8.353 -0.106 RESID 15 (I): N 121.877 121.877 121.557 0.320 RESID 15 (I): C 174.650 174.650 176.740 -2.090 RESID 15 (I): CA 61.603 61.603 61.594 0.009 RESID 15 (I): CB 37.613 37.613 37.947 -0.334 RESID 15 (I): H 8.202 8.202 8.414 -0.212 RESID 16 (S): N 123.697 123.697 121.828 1.869 RESID 16 (S): C 174.298 174.298 174.537 -0.239 RESID 16 (S): CA 55.836 55.836 56.653 -0.817 RESID 16 (S): CB 63.057 63.057 64.246 -1.190 RESID 16 (S): H 8.384 8.384 8.427 -0.043 RESID 17 (P): C 178.827 178.827 178.104 0.723 RESID 17 (P): CA 64.869 64.869 65.200 -0.331 RESID 17 (P): CB 31.142 31.142 31.771 -0.629 RESID 18 (R): N 116.504 116.504 117.299 -0.795 RESID 18 (R): C 179.351 179.351 177.956 1.395 RESID 18 (R): CA 58.833 58.833 59.847 -1.014 RESID 18 (R): CB 28.926 28.926 30.105 -1.179 RESID 18 (R): H 7.897 7.897 7.682 0.215 RESID 19 (T): N 119.908 119.908 117.773 2.135 RESID 19 (T): C 175.817 175.817 176.747 -0.930 RESID 19 (T): CA 65.762 65.762 66.696 -0.934 RESID 19 (T): CB 67.762 67.762 68.405 -0.643 RESID 19 (T): H 7.618 7.618 7.350 0.268 RESID 20 (L): N 121.346 121.346 121.682 -0.336 RESID 20 (L): C 178.591 178.591 178.859 -0.268 RESID 20 (L): CA 57.830 57.830 58.243 -0.413 RESID 20 (L): CB 40.426 40.426 41.490 -1.064 RESID 20 (L): H 7.956 7.956 8.563 -0.607 RESID 21 (N): N 116.331 116.331 117.350 -1.019 RESID 21 (N): C 177.526 177.526 177.390 0.136 RESID 21 (N): CA 55.679 55.679 56.144 -0.465 RESID 21 (N): CB 37.657 37.657 38.340 -0.683 RESID 21 (N): H 8.517 8.517 8.307 0.210 RESID 22 (A): N 122.526 122.526 123.339 -0.813 RESID 22 (A): CA 54.428 54.428 55.169 -0.741 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 7.967 -0.265 RESID 23 (W): C 175.906 175.906 178.110 -2.204 RESID 23 (W): CA 58.122 58.122 60.172 -2.050 RESID 23 (W): CB 29.341 29.341 29.866 -0.526 RESID 24 (V): N 118.480 118.480 119.590 -1.110 RESID 24 (V): C 178.306 178.306 177.524 0.782 RESID 24 (V): CA 66.097 66.097 65.729 0.368 RESID 24 (V): CB 30.675 30.675 31.515 -0.841 RESID 24 (V): H 8.221 8.221 8.191 0.030 RESID 25 (K): N 118.035 118.035 121.056 -3.021 RESID 25 (K): C 178.704 178.704 178.448 0.256 RESID 25 (K): CA 58.386 58.386 59.583 -1.197 RESID 25 (K): CB 30.792 30.792 32.322 -1.530 RESID 25 (K): H 7.698 7.698 7.520 0.178 RESID 26 (V): C 177.469 177.469 178.009 -0.540 RESID 26 (V): CA 65.601 65.601 66.669 -1.068 RESID 27 (V): N 120.533 120.533 118.770 1.763 RESID 27 (V): C 179.017 179.017 177.803 1.214 RESID 27 (V): CA 65.302 65.302 66.001 -0.699 RESID 27 (V): CB 29.846 29.846 30.647 -0.801 RESID 27 (V): H 7.246 7.246 7.378 -0.132 RESID 28 (E): N 119.999 119.999 118.957 1.042 RESID 28 (E): C 178.548 178.548 179.293 -0.745 RESID 28 (E): CA 58.829 58.829 59.459 -0.630 RESID 28 (E): CB 28.996 28.996 29.491 -0.495 RESID 28 (E): H 8.163 8.163 7.516 0.647 RESID 29 (E): N 116.358 116.358 118.951 -2.593 RESID 29 (E): C 178.425 178.425 178.913 -0.488 RESID 29 (E): CA 58.042 58.042 57.884 0.158 RESID 29 (E): CB 29.953 29.953 30.281 -0.328 RESID 29 (E): H 8.002 8.002 8.041 -0.039 RESID 30 (K): N 115.943 115.943 120.273 -4.330 RESID 30 (K): C 176.723 176.723 175.720 1.003 RESID 30 (K): CA 54.979 54.979 53.986 0.993 RESID 30 (K): CB 31.428 31.428 29.985 1.443 RESID 30 (K): H 8.310 8.310 8.358 -0.048 RESID 31 (A): N 123.665 123.665 123.438 0.227 RESID 31 (A): C 174.015 174.015 176.817 -2.802 RESID 31 (A): CA 52.642 52.642 54.543 -1.901 RESID 31 (A): CB 16.588 16.588 18.563 -1.975 RESID 31 (A): H 7.781 7.781 7.335 0.446 RESID 32 (F): N 113.862 113.862 117.388 -3.526 RESID 32 (F): C 174.661 174.661 174.571 0.090 RESID 32 (F): CA 57.609 57.609 56.080 1.530 RESID 32 (F): CB 36.578 36.578 38.210 -1.632 RESID 32 (F): H 7.179 7.179 8.242 -1.063 RESID 33 (S): N 114.864 114.864 119.002 -4.138 RESID 33 (S): C 173.330 173.330 174.226 -0.896 RESID 33 (S): CA 56.575 56.575 58.078 -1.503 RESID 33 (S): CB 62.710 62.710 63.246 -0.536 RESID 33 (S): H 7.105 7.105 7.649 -0.544 RESID 34 (P): C 178.587 178.587 178.509 0.078 RESID 34 (P): CA 65.758 65.758 65.332 0.426 RESID 34 (P): CB 30.853 30.853 31.834 -0.981 RESID 35 (E): N 116.240 116.240 117.536 -1.296 RESID 35 (E): C 177.344 177.344 178.726 -1.382 RESID 35 (E): CA 58.325 58.325 58.984 -0.659 RESID 35 (E): CB 28.896 28.896 29.107 -0.211 RESID 35 (E): H 8.506 8.506 8.860 -0.354 RESID 36 (V): N 117.206 117.206 119.809 -2.603 RESID 36 (V): C 176.812 176.812 177.628 -0.816 RESID 36 (V): CA 64.643 64.643 66.206 -1.563 RESID 36 (V): CB 30.708 30.708 31.772 -1.064 RESID 36 (V): H 8.179 8.179 7.973 0.206 RESID 37 (I): N 119.576 119.576 120.461 -0.885 RESID 37 (I): C 175.364 175.364 174.966 0.398 RESID 37 (I): CA 67.294 67.294 67.126 0.168 RESID 37 (I): CB 34.031 34.031 35.558 -1.527 RESID 37 (I): H 7.438 7.438 7.545 -0.107 RESID 38 (P): C 180.208 180.208 179.066 1.142 RESID 38 (P): CA 64.991 64.991 65.963 -0.972 RESID 38 (P): CB 29.647 29.647 31.597 -1.950 RESID 39 (M): N 116.413 116.413 116.605 -0.192 RESID 39 (M): C 177.328 177.328 178.345 -1.017 RESID 39 (M): CA 57.774 57.774 57.446 0.328 RESID 39 (M): CB 31.107 31.107 31.645 -0.538 RESID 39 (M): H 7.024 7.024 7.543 -0.519 RESID 40 (F): N 120.989 120.989 121.177 -0.188 RESID 40 (F): C 178.739 178.739 177.229 1.510 RESID 40 (F): CA 61.458 61.458 61.952 -0.494 RESID 40 (F): CB 37.571 37.571 38.910 -1.339 RESID 40 (F): H 8.736 8.736 8.989 -0.253 RESID 41 (S): N 114.834 114.834 116.198 -1.364 RESID 41 (S): C 175.784 175.784 176.574 -0.790 RESID 41 (S): CA 61.979 61.979 61.424 0.555 RESID 41 (S): H 8.329 8.329 8.134 0.195 RESID 42 (A): N 122.458 122.458 125.264 -2.806 RESID 42 (A): C 180.324 180.324 180.262 0.062 RESID 42 (A): CA 54.372 54.372 54.669 -0.297 RESID 42 (A): CB 17.418 17.418 18.567 -1.149 RESID 42 (A): H 7.710 7.710 7.578 0.132 RESID 44 (S): N 109.668 109.668 110.678 -1.010 RESID 44 (S): C 174.789 174.789 174.156 0.633 RESID 44 (S): CA 57.032 57.032 57.240 -0.208 RESID 44 (S): CB 62.801 62.801 62.545 0.256 RESID 44 (S): H 7.079 7.079 7.582 -0.503 RESID 45 (E): N 125.622 125.622 122.944 2.678 RESID 45 (E): C 178.227 178.227 177.382 0.845 RESID 45 (E): CA 57.752 57.752 57.336 0.416 RESID 45 (E): CB 28.288 28.288 29.072 -0.784 RESID 45 (E): H 7.015 7.015 7.252 -0.237 RESID 46 (G): N 115.828 115.828 110.823 5.005 RESID 46 (G): C 174.318 174.318 173.928 0.390 RESID 46 (G): CA 45.438 45.438 45.207 0.231 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.576 -4.292 RESID 47 (A): C 178.457 178.457 177.254 1.203 RESID 47 (A): CA 52.699 52.699 51.974 0.725 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.447 -0.031 RESID 48 (T): N 109.449 109.449 115.544 -6.095 RESID 48 (T): C 174.625 174.625 174.592 0.033 RESID 48 (T): CA 59.499 59.499 59.443 0.056 RESID 48 (T): CB 68.913 68.913 68.732 0.181 RESID 48 (T): H 8.718 8.718 7.969 0.749 RESID 49 (P): C 176.943 176.943 178.591 -1.648 RESID 49 (P): CA 66.751 66.751 66.230 0.521 RESID 49 (P): CB 29.736 29.736 31.629 -1.893 RESID 50 (Q): N 116.424 116.424 117.258 -0.834 RESID 50 (Q): C 178.919 178.919 177.790 1.129 RESID 50 (Q): CA 59.693 59.693 59.153 0.540 RESID 50 (Q): CB 28.084 28.084 28.309 -0.225 RESID 50 (Q): H 8.342 8.342 7.944 0.398 RESID 51 (D): N 120.826 120.826 120.332 0.494 RESID 51 (D): C 178.224 178.224 179.004 -0.780 RESID 51 (D): CA 57.228 57.228 57.198 0.030 RESID 51 (D): CB 40.617 40.617 40.494 0.123 RESID 51 (D): H 7.919 7.919 7.601 0.318 RESID 52 (L): N 120.317 120.317 119.861 0.456 RESID 52 (L): C 178.982 178.982 178.962 0.020 RESID 52 (L): CA 57.690 57.690 58.151 -0.461 RESID 52 (L): CB 39.442 39.442 41.741 -2.299 RESID 52 (L): H 8.039 8.039 8.316 -0.277 RESID 53 (N): N 118.163 118.163 117.228 0.935 RESID 53 (N): C 178.149 178.149 177.534 0.615 RESID 53 (N): CA 56.040 56.040 56.102 -0.062 RESID 53 (N): CB 36.716 36.716 38.310 -1.594 RESID 53 (N): H 8.595 8.595 8.376 0.219 RESID 54 (T): N 120.183 120.183 118.144 2.039 RESID 54 (T): C 177.093 177.093 176.779 0.314 RESID 54 (T): CA 66.747 66.747 66.785 -0.038 RESID 54 (T): CB 67.605 67.605 68.563 -0.958 RESID 54 (T): H 8.362 8.362 8.003 0.359 RESID 55 (M): N 120.374 120.374 120.427 -0.053 RESID 55 (M): C 179.477 179.477 178.719 0.758 RESID 55 (M): CA 59.922 59.922 58.396 1.526 RESID 55 (M): CB 32.091 32.091 32.059 0.032 RESID 55 (M): H 7.905 7.905 7.952 -0.047 RESID 56 (L): N 121.034 121.034 120.524 0.510 RESID 56 (L): C 178.977 178.977 179.467 -0.490 RESID 56 (L): CA 57.690 57.690 58.312 -0.622 RESID 56 (L): CB 40.223 40.223 41.510 -1.287 RESID 56 (L): H 8.525 8.525 8.008 0.517 RESID 57 (N): N 116.447 116.447 118.565 -2.118 RESID 57 (N): C 177.102 177.102 178.170 -1.068 RESID 57 (N): CA 54.773 54.773 56.010 -1.237 RESID 57 (N): CB 37.490 37.490 37.973 -0.483 RESID 57 (N): H 8.375 8.375 8.675 -0.300 RESID 58 (T): N 111.724 111.724 115.526 -3.802 RESID 58 (T): C 174.958 174.958 175.716 -0.758 RESID 58 (T): CA 63.653 63.653 65.559 -1.906 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.748 -0.265 RESID 59 (V): N 120.153 120.153 114.515 5.638 RESID 59 (V): C 175.994 175.994 176.769 -0.775 RESID 59 (V): CA 62.564 62.564 60.294 2.269 RESID 59 (V): CB 30.523 30.523 31.635 -1.112 RESID 59 (V): H 7.307 7.307 7.438 -0.131 RESID 60 (G): N 113.309 113.309 110.599 2.710 RESID 60 (G): C 174.472 174.472 175.285 -0.813 RESID 60 (G): CA 44.892 44.892 47.196 -2.304 RESID 60 (G): H 8.197 8.197 7.478 0.719 RESID 61 (G): N 108.981 108.981 108.352 0.629 RESID 61 (G): C 173.931 173.931 175.355 -1.424 RESID 61 (G): CA 44.938 44.938 45.777 -0.839 RESID 61 (G): H 8.205 8.205 8.268 -0.063 RESID 62 (H): N 119.423 119.423 123.325 -3.902 RESID 62 (H): CA 55.375 55.375 54.722 0.653 RESID 62 (H): CB 28.338 28.338 28.599 -0.261 RESID 62 (H): H 8.249 8.249 7.595 0.654 RESID 63 (Q): N 120.112 120.112 124.863 -4.751 RESID 63 (Q): C 178.619 178.619 176.836 1.783 RESID 63 (Q): CA 60.016 60.016 59.400 0.616 RESID 63 (Q): CB 27.470 27.470 28.412 -0.942 RESID 63 (Q): H 8.312 8.312 8.083 0.229 RESID 64 (A): N 122.070 122.070 122.615 -0.545 RESID 64 (A): C 180.645 180.645 178.610 2.035 RESID 64 (A): CA 54.363 54.363 54.719 -0.356 RESID 64 (A): CB 16.830 16.830 17.894 -1.064 RESID 64 (A): H 8.646 8.646 8.588 0.058 RESID 65 (A): N 122.101 122.101 120.923 1.178 RESID 65 (A): C 179.165 179.165 179.104 0.061 RESID 65 (A): CA 54.323 54.323 54.695 -0.372 RESID 65 (A): CB 17.403 17.403 18.328 -0.925 RESID 65 (A): H 7.938 7.938 7.793 0.145 RESID 66 (M): N 115.922 115.922 118.461 -2.539 RESID 66 (M): C 179.437 179.437 178.354 1.083 RESID 66 (M): CA 56.210 56.210 58.300 -2.090 RESID 66 (M): CB 29.680 29.680 32.019 -2.339 RESID 66 (M): H 8.328 8.328 8.480 -0.152 RESID 67 (Q): N 120.598 120.598 118.427 2.171 RESID 67 (Q): C 178.374 178.374 178.651 -0.277 RESID 67 (Q): CA 58.420 58.420 58.835 -0.415 RESID 67 (Q): CB 26.882 26.882 28.323 -1.441 RESID 67 (Q): H 8.174 8.174 8.209 -0.035 RESID 68 (M): N 119.693 119.693 118.990 0.703 RESID 68 (M): C 179.669 179.669 179.078 0.591 RESID 68 (M): CA 58.406 58.406 59.405 -0.999 RESID 68 (M): CB 31.717 31.717 32.652 -0.935 RESID 68 (M): H 7.557 7.557 7.720 -0.163 RESID 69 (L): N 123.248 123.248 119.859 3.389 RESID 69 (L): C 178.454 178.454 178.801 -0.347 RESID 69 (L): CA 58.521 58.521 57.973 0.548 RESID 69 (L): CB 40.712 40.712 41.245 -0.533 RESID 69 (L): H 8.287 8.287 8.396 -0.109 RESID 70 (K): N 119.528 119.528 120.315 -0.787 RESID 70 (K): C 178.891 178.891 178.612 0.279 RESID 70 (K): CA 59.369 59.369 60.100 -0.731 RESID 70 (K): CB 30.800 30.800 32.302 -1.502 RESID 70 (K): H 8.306 8.306 8.355 -0.049 RESID 71 (E): N 119.059 119.059 118.152 0.907 RESID 71 (E): C 179.464 179.464 179.261 0.203 RESID 71 (E): CA 59.103 59.103 59.397 -0.294 RESID 71 (E): CB 28.395 28.395 29.576 -1.181 RESID 71 (E): H 8.163 8.163 7.965 0.198 RESID 72 (T): N 117.976 117.976 117.363 0.613 RESID 72 (T): C 175.916 175.916 176.321 -0.405 RESID 72 (T): CA 66.907 66.907 67.311 -0.404 RESID 72 (T): CB 68.163 68.163 68.789 -0.626 RESID 72 (T): H 7.794 7.794 7.694 0.100 RESID 73 (I): N 122.293 122.293 122.193 0.100 RESID 73 (I): C 176.844 176.844 177.703 -0.859 RESID 73 (I): CA 65.347 65.347 65.716 -0.369 RESID 73 (I): CB 37.020 37.020 37.865 -0.846 RESID 73 (I): H 8.260 8.260 8.586 -0.326 RESID 74 (N): N 116.956 116.956 117.733 -0.777 RESID 74 (N): C 178.642 178.642 177.718 0.924 RESID 74 (N): CA 55.588 55.588 56.106 -0.518 RESID 74 (N): CB 37.023 37.023 37.786 -0.763 RESID 74 (N): H 8.165 8.165 8.607 -0.442 RESID 75 (E): N 122.128 122.128 120.820 1.308 RESID 75 (E): C 179.549 179.549 178.782 0.767 RESID 75 (E): CA 58.896 58.896 59.162 -0.266 RESID 75 (E): CB 28.408 28.408 29.399 -0.991 RESID 75 (E): H 7.915 7.915 7.912 0.003 RESID 76 (E): N 120.857 120.857 119.283 1.574 RESID 76 (E): C 179.419 179.419 178.572 0.847 RESID 76 (E): CA 57.647 57.647 58.372 -0.725 RESID 76 (E): CB 26.078 26.078 28.396 -2.318 RESID 76 (E): H 8.090 8.090 8.128 -0.038 RESID 77 (A): N 124.318 124.318 121.459 2.859 RESID 77 (A): C 178.886 178.886 179.180 -0.294 RESID 77 (A): CA 54.437 54.437 54.979 -0.542 RESID 77 (A): CB 16.640 16.640 18.101 -1.461 RESID 77 (A): H 8.246 8.246 7.972 0.274 RESID 78 (A): N 119.667 119.667 120.733 -1.066 RESID 78 (A): C 181.374 181.374 179.287 2.087 RESID 78 (A): CA 54.261 54.261 54.764 -0.503 RESID 78 (A): CB 16.777 16.777 18.265 -1.488 RESID 78 (A): H 7.439 7.439 7.673 -0.234 RESID 79 (E): N 121.472 121.472 119.730 1.742 RESID 79 (E): C 178.435 178.435 178.292 0.143 RESID 79 (E): CA 58.099 58.099 58.819 -0.720 RESID 79 (E): CB 28.086 28.086 29.786 -1.700 RESID 79 (E): H 7.696 7.696 7.600 0.096 RESID 80 (W): N 121.572 121.572 122.378 -0.806 RESID 80 (W): C 179.617 179.617 178.026 1.591 RESID 80 (W): CA 61.361 61.361 60.959 0.402 RESID 80 (W): CB 28.839 28.839 29.671 -0.832 RESID 80 (W): H 8.413 8.413 8.761 -0.348 RESID 81 (D): N 120.002 120.002 118.433 1.569 RESID 81 (D): C 178.558 178.558 178.576 -0.018 RESID 81 (D): CA 57.136 57.136 57.282 -0.146 RESID 81 (D): CB 38.951 38.951 39.901 -0.950 RESID 81 (D): H 8.161 8.161 8.147 0.014 RESID 82 (R): N 121.010 121.010 119.290 1.720 RESID 82 (R): C 178.218 178.218 178.371 -0.153 RESID 82 (R): CA 58.773 58.773 58.672 0.101 RESID 82 (R): CB 29.605 29.605 30.294 -0.689 RESID 82 (R): H 7.766 7.766 7.333 0.433 RESID 83 (L): N 117.107 117.107 118.238 -1.131 RESID 83 (L): C 176.303 176.303 177.102 -0.799 RESID 83 (L): CA 54.728 54.728 56.613 -1.885 RESID 83 (L): CB 41.570 41.570 42.429 -0.859 RESID 83 (L): H 7.525 7.525 7.743 -0.218 RESID 84 (H): N 117.358 117.358 115.328 2.030 RESID 84 (H): CA 52.667 52.667 52.496 0.171 RESID 84 (H): CB 26.492 26.492 29.755 -3.263 RESID 84 (H): H 7.603 7.603 7.852 -0.249 RESID 85 (P): C 177.121 177.121 176.896 0.225 RESID 85 (P): CA 62.693 62.693 62.708 -0.015 RESID 85 (P): CB 30.970 30.970 32.342 -1.372 RESID 86 (V): N 121.059 121.059 121.972 -0.913 RESID 86 (V): C 176.303 176.303 176.343 -0.040 RESID 86 (V): CA 61.702 61.702 63.536 -1.834 RESID 86 (V): CB 31.957 31.957 32.325 -0.368 RESID 86 (V): H 8.126 8.126 8.296 -0.170 RESID 87 (H): N 125.415 125.415 124.282 1.133 RESID 87 (H): CA 55.425 55.425 55.408 0.017 RESID 87 (H): CB 29.192 29.192 31.484 -2.292 RESID 87 (H): H 8.746 8.746 8.685 0.061 RESID 88 (A): N 127.648 127.648 128.902 -1.254 RESID 88 (A): C 177.480 177.480 178.262 -0.782 RESID 88 (A): CA 51.855 51.855 52.373 -0.518 RESID 88 (A): CB 18.400 18.400 18.584 -0.183 RESID 88 (A): H 8.377 8.377 8.576 -0.199 RESID 89 (G): N 109.302 109.302 108.362 0.940 RESID 89 (G): C 171.236 171.236 172.780 -1.544 RESID 89 (G): CA 43.948 43.948 44.095 -0.147 RESID 89 (G): H 7.929 7.929 7.106 0.823 RESID 90 (P): C 176.953 176.953 176.128 0.825 RESID 90 (P): CA 62.511 62.511 62.632 -0.121 RESID 90 (P): CB 31.228 31.228 32.504 -1.276 RESID 91 (I): N 122.181 122.181 121.429 0.752 RESID 91 (I): C 175.776 175.776 176.305 -0.529 RESID 91 (I): CA 59.711 59.711 58.895 0.816 RESID 91 (I): CB 37.679 37.679 37.634 0.045 RESID 91 (I): H 8.239 8.239 8.139 0.100 RESID 92 (A): N 130.746 130.746 130.578 0.168 RESID 92 (A): C 175.049 175.049 176.844 -1.795 RESID 92 (A): CA 50.054 50.054 51.116 -1.062 RESID 92 (A): CB 17.059 17.059 18.565 -1.506 RESID 92 (A): H 8.260 8.260 8.881 -0.621 RESID 93 (P): C 178.165 178.165 177.240 0.925 RESID 93 (P): CA 63.580 63.580 64.599 -1.019 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.309 7.966 RESID 94 (G): C 174.269 174.269 173.695 0.574 RESID 94 (G): CA 44.895 44.895 44.885 0.010 RESID 94 (G): H 8.610 8.610 8.224 0.386 RESID 95 (Q): N 120.052 120.052 118.674 1.378 RESID 95 (Q): C 175.195 175.195 174.770 0.425 RESID 95 (Q): CA 54.175 54.175 54.529 -0.354 RESID 95 (Q): CB 28.925 28.925 31.577 -2.652 RESID 95 (Q): H 7.785 7.785 7.877 -0.092 RESID 96 (M): N 121.572 121.572 120.496 1.076 RESID 96 (M): C 176.072 176.072 175.229 0.843 RESID 96 (M): CA 54.297 54.297 54.618 -0.321 RESID 96 (M): CB 33.491 33.491 34.689 -1.198 RESID 96 (M): H 8.414 8.414 8.372 0.042 RESID 97 (R): N 123.907 123.907 126.826 -2.919 RESID 97 (R): C 174.875 174.875 175.741 -0.866 RESID 97 (R): CA 54.851 54.851 56.450 -1.599 RESID 97 (R): CB 29.102 29.102 31.001 -1.899 RESID 97 (R): H 8.664 8.664 8.610 0.054 RESID 98 (E): N 123.482 123.482 125.482 -2.000 RESID 98 (E): C 174.698 174.698 175.247 -0.549 RESID 98 (E): CA 53.830 53.830 55.183 -1.353 RESID 98 (E): CB 28.870 28.870 29.809 -0.939 RESID 98 (E): H 8.642 8.642 8.707 -0.065 RESID 99 (P): C 177.311 177.311 176.541 0.770 RESID 99 (P): CA 62.255 62.255 62.184 0.071 RESID 100 (R): N 122.208 122.208 120.858 1.350 RESID 100 (R): C 178.541 178.541 178.492 0.049 RESID 100 (R): CA 52.801 52.801 55.572 -2.771 RESID 100 (R): CB 29.642 29.642 32.169 -2.527 RESID 100 (R): H 9.697 9.697 8.515 1.182 RESID 101 (G): N 117.170 117.170 108.486 8.684 RESID 101 (G): C 176.082 176.082 176.052 0.030 RESID 101 (G): CA 48.020 48.020 47.571 0.449 RESID 101 (G): H 11.573 11.573 9.229 2.344 RESID 102 (S): N 115.094 115.094 115.912 -0.818 RESID 102 (S): C 176.937 176.937 176.218 0.719 RESID 102 (S): CA 60.434 60.434 61.908 -1.474 RESID 102 (S): CB 61.273 61.273 62.681 -1.408 RESID 102 (S): H 9.196 9.196 8.627 0.569 RESID 103 (D): N 123.328 123.328 123.182 0.146 RESID 103 (D): C 179.792 179.792 177.845 1.947 RESID 103 (D): CA 56.436 56.436 57.117 -0.681 RESID 103 (D): CB 40.620 40.620 40.432 0.188 RESID 103 (D): H 7.310 7.310 7.448 -0.138 RESID 104 (I): N 126.102 126.102 119.029 7.073 RESID 104 (I): C 172.720 172.720 176.522 -3.802 RESID 104 (I): CA 65.307 65.307 64.016 1.291 RESID 104 (I): CB 35.733 35.733 37.447 -1.714 RESID 104 (I): H 7.372 7.372 7.457 -0.085 RESID 105 (A): N 112.554 112.554 118.258 -5.704 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.641 -1.541 RESID 105 (A): CB 17.583 17.583 19.136 -1.553 RESID 105 (A): H 6.904 6.904 7.556 -0.652 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.747 -0.820 RESID 106 (G): H 6.898 6.898 7.260 -0.362 RESID 107 (T): N 113.544 113.544 115.396 -1.852 RESID 107 (T): C 177.016 177.016 175.581 1.435 RESID 107 (T): CA 63.516 63.516 64.878 -1.362 RESID 107 (T): CB 68.163 68.163 69.041 -0.878 RESID 107 (T): H 8.163 8.163 7.999 0.164 RESID 108 (T): N 106.573 106.573 115.558 -8.985 RESID 108 (T): C 173.268 173.268 173.074 0.194 RESID 108 (T): CA 60.605 60.605 62.414 -1.809 RESID 108 (T): CB 68.841 68.841 69.591 -0.750 RESID 108 (T): H 7.075 7.075 7.547 -0.472 RESID 109 (S): N 112.536 112.536 115.731 -3.195 RESID 109 (S): C 174.094 174.094 173.105 0.989 RESID 109 (S): CA 53.701 53.701 56.627 -2.926 RESID 109 (S): CB 65.895 65.895 65.104 0.791 RESID 109 (S): H 7.060 7.060 7.781 -0.721 RESID 110 (T): N 113.004 113.004 113.869 -0.865 RESID 110 (T): C 175.876 175.876 175.598 0.278 RESID 110 (T): CA 59.162 59.162 60.046 -0.884 RESID 110 (T): CB 70.769 70.769 70.981 -0.212 RESID 110 (T): H 8.787 8.787 8.151 0.636 RESID 111 (L): N 122.967 122.967 123.904 -0.937 RESID 111 (L): C 178.174 178.174 178.770 -0.596 RESID 111 (L): CA 56.860 56.860 58.291 -1.431 RESID 111 (L): CB 39.984 39.984 41.386 -1.403 RESID 111 (L): H 8.741 8.741 8.787 -0.046 RESID 112 (Q): N 116.024 116.024 116.554 -0.530 RESID 112 (Q): C 179.694 179.694 178.694 1.000 RESID 112 (Q): CA 59.104 59.104 59.151 -0.047 RESID 112 (Q): CB 26.831 26.831 27.674 -0.843 RESID 112 (Q): H 8.081 8.081 8.624 -0.543 RESID 113 (E): N 121.141 121.141 119.631 1.510 RESID 113 (E): C 177.759 177.759 179.087 -1.328 RESID 113 (E): CA 58.358 58.358 58.882 -0.524 RESID 113 (E): CB 28.283 28.283 28.948 -0.664 RESID 113 (E): H 7.593 7.593 7.618 -0.025 RESID 114 (Q): N 118.198 118.198 119.599 -1.401 RESID 114 (Q): C 178.242 178.242 178.781 -0.539 RESID 114 (Q): CA 59.583 59.583 59.401 0.182 RESID 114 (Q): CB 26.944 26.944 28.906 -1.962 RESID 114 (Q): H 7.933 7.933 8.211 -0.278 RESID 115 (I): N 118.448 118.448 120.130 -1.682 RESID 115 (I): C 179.560 179.560 178.184 1.376 RESID 115 (I): CA 65.155 65.155 64.883 0.272 RESID 115 (I): CB 37.279 37.279 37.761 -0.482 RESID 115 (I): H 8.568 8.568 8.631 -0.063 RESID 116 (G): N 111.302 111.302 107.971 3.331 RESID 116 (G): C 176.050 176.050 175.634 0.416 RESID 116 (G): CA 46.771 46.771 46.846 -0.075 RESID 116 (G): H 8.091 8.091 8.102 -0.011 RESID 117 (W): N 121.876 121.876 121.217 0.659 RESID 117 (W): C 178.942 178.942 178.615 0.327 RESID 117 (W): CA 61.621 61.621 58.290 3.331 RESID 117 (W): CB 26.857 26.857 29.692 -2.835 RESID 117 (W): H 8.199 8.199 7.739 0.460 RESID 118 (M): N 116.528 116.528 117.559 -1.031 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.781 0.494 RESID 118 (M): CB 33.959 33.959 33.110 0.849 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 107.464 -2.428 RESID 119 (T): C 173.698 173.698 174.881 -1.183 RESID 119 (T): CA 60.667 60.667 61.450 -0.783 RESID 119 (T): CB 69.513 69.513 69.527 -0.014 RESID 119 (T): H 7.840 7.840 7.827 0.013 RESID 120 (H): N 123.828 123.828 123.108 0.720 RESID 120 (H): CA 56.865 56.865 57.112 -0.247 RESID 120 (H): CB 28.064 28.064 31.224 -3.160 RESID 120 (H): H 7.160 7.160 7.724 -0.564 RESID 121 (N): N 119.862 119.862 120.735 -0.873 RESID 121 (N): C 172.676 172.676 173.566 -0.890 RESID 121 (N): CA 48.832 48.832 51.376 -2.544 RESID 121 (N): CB 39.097 39.097 39.057 0.040 RESID 121 (N): H 7.310 7.310 7.455 -0.145 RESID 123 (P): C 177.534 177.534 175.990 1.544 RESID 123 (P): CA 63.741 63.741 63.385 0.356 RESID 123 (P): CB 31.775 31.775 32.238 -0.463 RESID 124 (I): N 122.925 122.925 122.059 0.866 RESID 124 (I): C 176.283 176.283 174.764 1.519 RESID 124 (I): CA 58.730 58.730 57.211 1.519 RESID 124 (I): CB 37.233 37.233 38.040 -0.807 RESID 124 (I): H 8.174 8.174 8.619 -0.445 RESID 125 (P): C 176.868 176.868 177.150 -0.282 RESID 125 (P): CA 62.385 62.385 62.134 0.251 RESID 125 (P): CB 27.782 27.782 29.915 -2.133 RESID 126 (V): N 116.272 116.272 118.330 -2.058 RESID 126 (V): C 176.584 176.584 177.103 -0.519 RESID 126 (V): CA 65.369 65.369 65.886 -0.517 RESID 126 (V): CB 29.835 29.835 30.552 -0.717 RESID 126 (V): H 8.968 8.968 8.093 0.875 RESID 127 (G): N 106.453 106.453 108.806 -2.353 RESID 127 (G): C 174.703 174.703 175.509 -0.806 RESID 127 (G): CA 46.759 46.759 47.236 -0.477 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.042 -0.383 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 58.965 -1.162 RESID 128 (E): CB 28.427 28.427 29.480 -1.052 RESID 128 (E): H 7.491 7.491 7.572 -0.081 RESID 129 (I): N 121.519 121.519 120.084 1.435 RESID 129 (I): C 176.160 176.160 177.316 -1.156 RESID 129 (I): CA 64.796 64.796 64.952 -0.156 RESID 129 (I): CB 37.048 37.048 37.573 -0.525 RESID 129 (I): H 7.994 7.994 7.933 0.061 RESID 130 (Y): N 117.160 117.160 119.436 -2.276 RESID 130 (Y): C 178.253 178.253 177.103 1.150 RESID 130 (Y): CA 55.169 55.169 59.834 -4.665 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.634 -0.473 RESID 131 (K): N 116.788 116.788 119.449 -2.661 RESID 131 (K): C 177.725 177.725 178.600 -0.875 RESID 131 (K): CA 59.987 59.987 59.729 0.258 RESID 131 (K): CB 31.065 31.065 32.171 -1.106 RESID 131 (K): H 7.892 7.892 7.810 0.082 RESID 132 (R): N 118.026 118.026 119.620 -1.594 RESID 132 (R): C 179.174 179.174 178.760 0.414 RESID 132 (R): CA 59.443 59.443 59.590 -0.147 RESID 132 (R): CB 28.352 28.352 30.013 -1.661 RESID 132 (R): H 7.443 7.443 7.779 -0.336 RESID 133 (W): N 122.221 122.221 118.577 3.644 RESID 133 (W): C 178.412 178.412 178.954 -0.542 RESID 133 (W): CA 57.964 57.964 58.855 -0.891 RESID 133 (W): CB 28.473 28.473 28.598 -0.125 RESID 133 (W): H 7.838 7.838 7.549 0.289 RESID 134 (I): N 119.651 119.651 120.021 -0.370 RESID 134 (I): C 178.206 178.206 178.274 -0.068 RESID 134 (I): CA 64.967 64.967 65.793 -0.827 RESID 134 (I): CB 36.899 36.899 37.468 -0.569 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.030 1.533 RESID 135 (I): C 178.458 178.458 178.094 0.364 RESID 135 (I): CA 65.746 65.746 65.380 0.366 RESID 135 (I): CB 36.587 36.587 37.697 -1.110 RESID 135 (I): H 8.721 8.721 8.134 0.587 RESID 136 (L): N 122.910 122.910 120.923 1.987 RESID 136 (L): C 180.667 180.667 178.846 1.821 RESID 136 (L): CA 58.362 58.362 58.051 0.311 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.227 -0.032 RESID 137 (G): N 108.300 108.300 106.769 1.531 RESID 137 (G): C 175.559 175.559 176.151 -0.592 RESID 137 (G): CA 47.114 47.114 47.167 -0.053 RESID 137 (G): H 8.104 8.104 8.002 0.102 RESID 138 (L): N 123.101 123.101 122.335 0.766 RESID 138 (L): C 178.850 178.850 178.607 0.243 RESID 138 (L): CA 57.568 57.568 57.837 -0.269 RESID 138 (L): CB 40.986 40.986 41.516 -0.529 RESID 138 (L): H 9.333 9.333 8.279 1.054 RESID 139 (N): N 117.852 117.852 117.574 0.278 RESID 139 (N): C 177.742 177.742 177.382 0.360 RESID 139 (N): CA 56.533 56.533 56.798 -0.265 RESID 139 (N): CB 38.540 38.540 38.538 0.002 RESID 139 (N): H 8.600 8.600 8.361 0.239 RESID 140 (K): N 119.693 119.693 120.598 -0.905 RESID 140 (K): C 178.941 178.941 179.091 -0.150 RESID 140 (K): CA 59.532 59.532 59.334 0.198 RESID 140 (K): CB 31.590 31.590 32.373 -0.783 RESID 140 (K): H 7.498 7.498 7.555 -0.057 RESID 141 (I): N 120.496 120.496 119.554 0.942 RESID 141 (I): C 178.242 178.242 178.283 -0.041 RESID 141 (I): CA 64.715 64.715 65.191 -0.476 RESID 141 (I): CB 37.361 37.361 38.202 -0.841 RESID 141 (I): H 7.830 7.830 7.933 -0.103 RESID 142 (V): N 118.907 118.907 118.345 0.562 RESID 142 (V): C 178.837 178.837 177.165 1.672 RESID 142 (V): CA 65.073 65.073 65.489 -0.416 RESID 142 (V): CB 30.815 30.815 31.621 -0.806 RESID 142 (V): H 8.405 8.405 8.201 0.204 RESID 143 (R): N 118.053 118.053 118.153 -0.100 RESID 143 (R): C 177.905 177.905 178.225 -0.320 RESID 143 (R): CA 57.985 57.985 57.882 0.103 RESID 143 (R): CB 29.022 29.022 29.838 -0.817 RESID 143 (R): H 7.497 7.497 8.063 -0.566 RESID 144 (M): N 117.938 117.938 117.980 -0.042 RESID 144 (M): C 177.038 177.038 177.477 -0.439 RESID 144 (M): CA 57.002 57.002 57.944 -0.942 RESID 144 (M): CB 31.937 31.937 33.938 -2.001 RESID 144 (M): H 7.794 7.794 7.820 -0.026 RESID 145 (Y): N 117.996 117.996 117.094 0.902 RESID 145 (Y): C 175.823 175.823 174.535 1.288 RESID 145 (Y): CA 58.392 58.392 60.915 -2.523 RESID 145 (Y): CB 38.055 38.055 37.114 0.941 RESID 145 (Y): H 7.957 7.957 8.677 -0.720 RESID 146 (S): N 117.703 117.703 112.235 5.468 RESID 146 (S): CA 55.843 55.843 58.160 -2.317 RESID 146 (S): CB 62.819 62.819 62.733 0.086 RESID 146 (S): H 7.816 7.816 7.837 -0.021 RESID 147 (P): C 177.307 177.307 175.541 1.766 RESID 147 (P): CA 62.982 62.982 63.203 -0.221 RESID 147 (P): CB 31.105 31.105 32.259 -1.154 RESID 148 (T): N 114.189 114.189 111.912 2.277 RESID 148 (T): C 174.384 174.384 174.150 0.234 RESID 148 (T): CA 61.754 61.754 60.726 1.028 RESID 148 (T): CB 69.126 69.126 71.594 -2.468 RESID 148 (T): H 8.243 8.243 8.274 -0.031 RESID 149 (S): N 118.039 118.039 116.373 1.666 RESID 149 (S): C 176.049 176.049 175.314 0.735 RESID 149 (S): CA 57.084 57.084 59.595 -2.511 RESID 149 (S): CB 63.773 63.773 63.587 0.186 RESID 149 (S): H 8.209 8.209 8.378 -0.169 RESID 150 (I): N 123.218 123.218 116.376 6.842 RESID 150 (I): C 175.838 175.838 177.028 -1.190 RESID 150 (I): CA 61.409 61.409 62.753 -1.344 RESID 150 (I): CB 37.304 37.304 36.535 0.769 RESID 150 (I): H 8.462 8.462 8.719 -0.257 RESID 151 (L): N 120.025 120.025 120.881 -0.856 RESID 151 (L): C 177.716 177.716 177.549 0.167 RESID 151 (L): CA 56.064 56.064 57.124 -1.060 RESID 151 (L): CB 40.557 40.557 41.309 -0.752 RESID 151 (L): H 7.571 7.571 7.943 -0.372 RESID 152 (D): N 116.908 116.908 116.181 0.727 RESID 152 (D): C 175.895 175.895 175.532 0.363 RESID 152 (D): CA 53.746 53.746 53.443 0.303 RESID 152 (D): CB 41.286 41.286 39.946 1.340 RESID 152 (D): H 7.630 7.630 8.452 -0.822 RESID 153 (I): N 122.319 122.319 123.203 -0.884 RESID 153 (I): C 173.853 173.853 175.334 -1.481 RESID 153 (I): CA 59.638 59.638 60.925 -1.287 RESID 153 (I): CB 34.747 34.747 36.015 -1.268 RESID 153 (I): H 7.403 7.403 7.352 0.051 RESID 154 (R): N 124.387 124.387 126.502 -2.115 RESID 154 (R): C 175.827 175.827 175.191 0.636 RESID 154 (R): CA 53.765 53.765 54.054 -0.289 RESID 154 (R): CB 31.680 31.680 32.723 -1.043 RESID 154 (R): H 8.139 8.139 7.905 0.234 RESID 155 (Q): N 127.249 127.249 124.518 2.731 RESID 155 (Q): C 177.138 177.138 175.456 1.682 RESID 155 (Q): CA 55.402 55.402 55.750 -0.348 RESID 155 (Q): CB 26.369 26.369 29.165 -2.796 RESID 155 (Q): H 7.672 7.672 7.603 0.069 RESID 156 (G): N 116.938 116.938 112.771 4.167 RESID 156 (G): C 173.487 173.487 175.034 -1.547 RESID 156 (G): CA 44.636 44.636 43.043 1.593 RESID 156 (G): H 9.758 9.758 8.480 1.278 RESID 157 (P): C 177.032 177.032 177.174 -0.142 RESID 157 (P): CA 65.230 65.230 64.646 0.584 RESID 157 (P): CB 29.734 29.734 32.027 -2.293 RESID 158 (K): N 115.461 115.461 115.440 0.021 RESID 158 (K): C 175.647 175.647 175.723 -0.076 RESID 158 (K): CA 53.583 53.583 55.067 -1.484 RESID 158 (K): CB 31.253 31.253 32.778 -1.525 RESID 158 (K): H 8.450 8.450 7.957 0.493 RESID 159 (E): N 126.095 126.095 122.100 3.995 RESID 159 (E): C 174.613 174.613 174.894 -0.281 RESID 159 (E): CA 53.043 53.043 53.537 -0.494 RESID 159 (E): CB 30.960 30.960 30.224 0.736 RESID 159 (E): H 6.953 6.953 7.569 -0.616 RESID 160 (P): C 177.565 177.565 177.072 0.493 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.781 3.506 RESID 161 (F): C 176.802 176.802 176.897 -0.095 RESID 161 (F): CA 62.535 62.535 62.377 0.158 RESID 161 (F): CB 38.448 38.448 39.727 -1.279 RESID 161 (F): H 9.394 9.394 9.158 0.236 RESID 162 (R): N 116.012 116.012 117.034 -1.022 RESID 162 (R): C 177.306 177.306 177.296 0.010 RESID 162 (R): CA 59.309 59.309 59.105 0.204 RESID 162 (R): CB 28.973 28.973 29.038 -0.065 RESID 162 (R): H 8.971 8.971 8.462 0.509 RESID 163 (D): N 119.311 119.311 120.866 -1.555 RESID 163 (D): C 178.200 178.200 178.050 0.150 RESID 163 (D): CA 56.674 56.674 56.842 -0.168 RESID 163 (D): CB 39.404 39.404 40.642 -1.238 RESID 163 (D): H 6.904 6.904 7.757 -0.853 RESID 164 (Y): N 124.751 124.751 122.170 2.581 RESID 164 (Y): C 175.827 175.827 176.925 -1.098 RESID 164 (Y): CA 59.022 59.022 61.473 -2.451 RESID 164 (Y): CB 37.334 37.334 38.113 -0.779 RESID 164 (Y): H 7.530 7.530 7.598 -0.068 RESID 165 (V): N 120.451 120.451 119.009 1.442 RESID 165 (V): C 177.809 177.809 178.038 -0.229 RESID 165 (V): CA 65.890 65.890 66.947 -1.057 RESID 165 (V): CB 30.516 30.516 30.841 -0.325 RESID 165 (V): H 8.199 8.199 8.016 0.183 RESID 166 (D): N 117.911 117.911 119.369 -1.458 RESID 166 (D): C 178.810 178.810 178.793 0.017 RESID 166 (D): CA 57.211 57.211 57.480 -0.269 RESID 166 (D): CB 40.419 40.419 40.252 0.167 RESID 166 (D): H 7.436 7.436 7.808 -0.372 RESID 167 (R): N 119.417 119.417 120.114 -0.697 RESID 167 (R): C 178.956 178.956 178.392 0.564 RESID 167 (R): CA 59.500 59.500 59.524 -0.024 RESID 167 (R): CB 29.748 29.748 30.212 -0.464 RESID 167 (R): H 7.846 7.846 7.933 -0.087 RESID 168 (F): N 124.802 124.802 120.409 4.393 RESID 168 (F): C 177.173 177.173 177.049 0.124 RESID 168 (F): CA 61.738 61.738 61.712 0.026 RESID 168 (F): CB 38.397 38.397 38.708 -0.311 RESID 168 (F): H 8.937 8.937 8.538 0.399 RESID 169 (Y): N 116.773 116.773 120.061 -3.288 RESID 169 (Y): C 178.933 178.933 177.313 1.620 RESID 169 (Y): CA 62.795 62.795 61.932 0.863 RESID 169 (Y): CB 36.463 36.463 38.334 -1.871 RESID 169 (Y): H 8.588 8.588 8.825 -0.237 RESID 170 (K): N 121.137 121.137 119.572 1.565 RESID 170 (K): C 179.460 179.460 179.032 0.428 RESID 170 (K): CA 59.469 59.469 59.408 0.061 RESID 170 (K): CB 31.416 31.416 31.949 -0.533 RESID 170 (K): H 8.188 8.188 8.346 -0.158 RESID 171 (T): N 117.164 117.164 117.424 -0.260 RESID 171 (T): C 175.757 175.757 176.348 -0.591 RESID 171 (T): CA 65.985 65.985 66.290 -0.305 RESID 171 (T): CB 67.866 67.866 68.863 -0.997 RESID 171 (T): H 7.593 7.593 7.804 -0.211 RESID 172 (L): N 122.652 122.652 121.627 1.025 RESID 172 (L): C 178.272 178.272 178.510 -0.238 RESID 172 (L): CA 57.093 57.093 57.749 -0.656 RESID 172 (L): CB 41.061 41.061 41.452 -0.391 RESID 172 (L): H 7.822 7.822 7.920 -0.098 RESID 173 (R): N 116.836 116.836 119.652 -2.816 RESID 173 (R): C 177.861 177.861 177.749 0.112 RESID 173 (R): CA 57.454 57.454 57.896 -0.442 RESID 173 (R): CB 28.836 28.836 29.420 -0.584 RESID 173 (R): H 7.868 7.868 7.943 -0.075 RESID 174 (A): N 122.072 122.072 119.514 2.558 RESID 174 (A): C 178.754 178.754 177.622 1.132 RESID 174 (A): CA 53.140 53.140 52.192 0.948 RESID 174 (A): CB 17.696 17.696 18.892 -1.196 RESID 174 (A): H 7.502 7.502 7.305 0.197 RESID 175 (E): N 118.608 118.608 118.941 -0.333 RESID 175 (E): CA 56.862 56.862 55.859 1.003 RESID 175 (E): CB 29.061 29.061 30.454 -1.393 RESID 175 (E): H 7.891 7.891 7.411 0.480 RESID 176 (Q): C 176.010 176.010 174.563 1.447 RESID 176 (Q): CA 55.871 55.871 55.268 0.603 RESID 176 (Q): CB 27.612 27.612 27.661 -0.049 RESID 177 (A): N 123.211 123.211 125.901 -2.690 RESID 177 (A): C 177.935 177.935 175.732 2.203 RESID 177 (A): CA 52.492 52.492 50.889 1.603 RESID 177 (A): CB 18.267 18.267 21.036 -2.769 RESID 177 (A): H 7.910 7.910 7.855 0.055 RESID 178 (S): N 114.405 114.405 114.551 -0.146 RESID 178 (S): C 174.829 174.829 176.669 -1.840 RESID 178 (S): CA 57.818 57.818 57.858 -0.040 RESID 178 (S): CB 63.324 63.324 64.545 -1.221 RESID 178 (S): H 8.050 8.050 8.323 -0.273 RESID 179 (Q): N 121.601 121.601 123.718 -2.117 RESID 179 (Q): CA 56.477 56.477 58.625 -2.148 RESID 179 (Q): CB 28.612 28.612 28.674 -0.062 RESID 179 (Q): H 8.387 8.387 8.908 -0.521 RESID 182 (K): C 177.038 177.038 178.626 -1.588 RESID 183 (N): N 119.440 119.440 118.504 0.936 RESID 183 (N): C 175.535 175.535 177.122 -1.587 RESID 183 (N): CA 53.510 53.510 56.059 -2.549 RESID 183 (N): CB 38.063 38.063 38.210 -0.147 RESID 183 (N): H 8.361 8.361 8.284 0.077 RESID 184 (A): N 123.874 123.874 121.871 2.003 RESID 184 (A): C 178.395 178.395 179.585 -1.190 RESID 184 (A): CA 53.252 53.252 54.975 -1.723 RESID 184 (A): CB 18.013 18.013 18.092 -0.079 RESID 184 (A): H 8.113 8.113 7.696 0.417 RESID 185 (A): N 122.374 122.374 121.358 1.016 RESID 185 (A): C 179.011 179.011 179.532 -0.521 RESID 185 (A): CA 52.991 52.991 55.447 -2.455 RESID 185 (A): CB 17.509 17.509 18.460 -0.952 RESID 185 (A): H 8.228 8.228 7.877 0.351 RESID 186 (T): N 114.868 114.868 113.529 1.339 RESID 186 (T): C 175.524 175.524 176.404 -0.880 RESID 186 (T): CA 64.805 64.805 66.898 -2.093 RESID 186 (T): CB 68.599 68.599 69.123 -0.524 RESID 186 (T): H 8.065 8.065 7.943 0.122 RESID 187 (E): N 120.429 120.429 118.640 1.789 RESID 187 (E): C 177.966 177.966 177.437 0.529 RESID 187 (E): CA 59.121 59.121 58.716 0.405 RESID 187 (E): CB 28.388 28.388 30.244 -1.856 RESID 187 (E): H 8.501 8.501 8.026 0.475 RESID 188 (T): N 113.138 113.138 113.571 -0.433 RESID 188 (T): C 176.432 176.432 175.652 0.780 RESID 188 (T): CA 64.518 64.518 63.512 1.006 RESID 188 (T): CB 68.412 68.412 70.029 -1.617 RESID 188 (T): H 7.655 7.655 8.166 -0.511 RESID 189 (L): N 123.675 123.675 125.126 -1.451 RESID 189 (L): C 177.464 177.464 178.057 -0.593 RESID 189 (L): CA 57.020 57.020 57.666 -0.646 RESID 189 (L): CB 41.061 41.061 41.276 -0.215 RESID 189 (L): H 7.774 7.774 7.916 -0.142 RESID 190 (L): N 119.986 119.986 119.899 0.087 RESID 190 (L): C 180.380 180.380 177.722 2.658 RESID 190 (L): CA 57.020 57.020 57.468 -0.448 RESID 190 (L): CB 40.622 40.622 41.146 -0.524 RESID 190 (L): H 7.555 7.555 7.675 -0.120 RESID 191 (V): N 117.204 117.204 115.007 2.197 RESID 191 (V): C 177.419 177.419 178.987 -1.568 RESID 191 (V): CA 65.633 65.633 65.534 0.099 RESID 191 (V): CB 30.956 30.956 31.462 -0.506 RESID 191 (V): H 7.362 7.362 7.463 -0.101 RESID 192 (Q): N 117.410 117.410 120.232 -2.822 RESID 192 (Q): C 177.688 177.688 177.223 0.465 RESID 192 (Q): CA 58.390 58.390 58.592 -0.202 RESID 192 (Q): CB 27.993 27.993 28.698 -0.705 RESID 192 (Q): H 7.833 7.833 8.483 -0.650 RESID 193 (N): N 115.828 115.828 115.479 0.349 RESID 193 (N): C 174.885 174.885 173.991 0.894 RESID 193 (N): CA 52.412 52.412 53.141 -0.729 RESID 193 (N): CB 37.762 37.762 39.828 -2.066 RESID 193 (N): H 7.754 7.754 8.278 -0.524 RESID 194 (A): N 124.973 124.973 122.612 2.361 RESID 194 (A): C 175.707 175.707 177.006 -1.299 RESID 194 (A): CA 51.299 51.299 51.978 -0.679 RESID 194 (A): CB 17.899 17.899 19.623 -1.724 RESID 194 (A): H 7.223 7.223 7.489 -0.266 RESID 195 (N): N 119.681 119.681 119.602 0.079 RESID 195 (N): C 172.979 172.979 175.293 -2.314 RESID 195 (N): CA 50.977 50.977 51.870 -0.893 RESID 195 (N): CB 34.826 34.826 37.162 -2.336 RESID 195 (N): H 8.998 8.998 8.267 0.731 RESID 196 (P): C 178.957 178.957 178.267 0.690 RESID 196 (P): CA 66.313 66.313 66.375 -0.062 RESID 196 (P): CB 31.188 31.188 31.760 -0.572 RESID 197 (D): N 115.972 115.972 116.591 -0.619 RESID 197 (D): C 179.114 179.114 178.186 0.928 RESID 197 (D): CA 56.882 56.882 56.416 0.466 RESID 197 (D): CB 40.323 40.323 40.735 -0.412 RESID 197 (D): H 7.626 7.626 8.494 -0.868 RESID 198 (C): N 116.920 116.920 119.653 -2.733 RESID 198 (C): C 176.548 176.548 176.299 0.249 RESID 198 (C): CA 63.112 63.112 60.947 2.166 RESID 198 (C): CB 27.065 27.065 27.552 -0.487 RESID 198 (C): H 8.484 8.484 9.023 -0.539 RESID 199 (K): N 122.047 122.047 120.936 1.111 RESID 199 (K): C 178.115 178.115 178.639 -0.524 RESID 199 (K): CA 60.964 60.964 60.187 0.777 RESID 199 (K): CB 31.374 31.374 32.222 -0.848 RESID 199 (K): H 9.403 9.403 8.505 0.898 RESID 200 (T): N 113.368 113.368 114.966 -1.598 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 66.447 -0.228 RESID 200 (T): CB 68.305 68.305 68.598 -0.293 RESID 200 (T): H 7.513 7.513 7.566 -0.053 RESID 201 (I): N 122.754 122.754 120.822 1.932 RESID 201 (I): C 178.422 178.422 178.259 0.163 RESID 201 (I): CA 63.967 63.967 64.157 -0.190 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.717 6.717 7.101 -0.384 RESID 202 (L): N 119.172 119.172 120.376 -1.204 RESID 202 (L): C 180.658 180.658 179.055 1.603 RESID 202 (L): CA 57.088 57.088 57.706 -0.618 RESID 202 (L): CB 40.987 40.987 41.442 -0.455 RESID 202 (L): H 8.393 8.393 8.482 -0.089 RESID 203 (K): N 119.364 119.364 119.340 0.024 RESID 203 (K): C 178.347 178.347 176.963 1.384 RESID 203 (K): CA 58.297 58.297 57.326 0.971 RESID 203 (K): CB 30.704 30.704 32.162 -1.458 RESID 203 (K): H 8.407 8.407 8.457 -0.050 RESID 204 (A): N 120.509 120.509 120.986 -0.477 RESID 204 (A): C 178.811 178.811 177.590 1.221 RESID 204 (A): CA 52.929 52.929 51.733 1.196 RESID 204 (A): CB 17.493 17.493 19.228 -1.735 RESID 204 (A): H 7.076 7.076 7.413 -0.337 RESID 205 (L): N 118.566 118.566 120.034 -1.468 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.056 1.834 RESID 205 (L): CB 41.396 41.396 42.757 -1.361 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.477 -2.500 RESID 206 (G): C 171.732 171.732 175.007 -3.275 RESID 206 (G): CA 43.912 43.912 44.132 -0.220 RESID 206 (G): H 7.392 7.392 8.450 -1.058 RESID 207 (P): C 178.103 178.103 177.607 0.496 RESID 207 (P): CA 63.017 63.017 63.943 -0.926 RESID 207 (P): CB 30.945 30.945 32.109 -1.164 RESID 208 (G): N 109.990 109.990 106.789 3.201 RESID 208 (G): C 174.548 174.548 173.963 0.585 RESID 208 (G): CA 44.911 44.911 44.156 0.755 RESID 208 (G): H 8.660 8.660 8.085 0.575 RESID 209 (A): N 123.671 123.671 124.741 -1.070 RESID 209 (A): C 177.737 177.737 178.087 -0.350 RESID 209 (A): CA 52.003 52.003 52.450 -0.448 RESID 209 (A): CB 18.649 18.649 19.326 -0.677 RESID 209 (A): H 7.060 7.060 7.685 -0.625 RESID 210 (T): N 113.573 113.573 115.432 -1.859 RESID 210 (T): C 175.876 175.876 176.305 -0.429 RESID 210 (T): CA 59.969 59.969 60.550 -0.581 RESID 210 (T): CB 70.921 70.921 70.633 0.288 RESID 210 (T): H 8.509 8.509 8.104 0.405 RESID 211 (L): N 122.818 122.818 123.901 -1.083 RESID 211 (L): C 179.156 179.156 179.199 -0.043 RESID 211 (L): CA 57.717 57.717 58.567 -0.850 RESID 211 (L): CB 40.094 40.094 41.570 -1.476 RESID 211 (L): H 8.808 8.808 8.728 0.080 RESID 212 (E): N 117.954 117.954 119.214 -1.260 RESID 212 (E): C 179.562 179.562 178.717 0.845 RESID 212 (E): CA 59.912 59.912 59.744 0.168 RESID 212 (E): CB 28.175 28.175 29.209 -1.034 RESID 212 (E): H 8.486 8.486 8.710 -0.224 RESID 213 (E): N 120.923 120.923 120.054 0.869 RESID 213 (E): C 180.145 180.145 178.839 1.306 RESID 213 (E): CA 59.008 59.008 59.249 -0.241 RESID 213 (E): CB 28.702 28.702 29.503 -0.801 RESID 213 (E): H 7.686 7.686 7.562 0.124 RESID 214 (M): N 120.367 120.367 119.016 1.351 RESID 214 (M): C 177.479 177.479 178.495 -1.016 RESID 214 (M): CA 59.799 59.799 59.682 0.117 RESID 214 (M): CB 32.189 32.189 32.659 -0.470 RESID 214 (M): H 8.438 8.438 8.428 0.010 RESID 215 (M): N 117.265 117.265 119.341 -2.076 RESID 215 (M): C 179.727 179.727 178.163 1.564 RESID 215 (M): CA 58.940 58.940 58.549 0.391 RESID 215 (M): CB 31.807 31.807 32.105 -0.298 RESID 215 (M): H 8.680 8.680 8.407 0.273 RESID 216 (T): N 117.065 117.065 114.802 2.263 RESID 216 (T): C 176.723 176.723 177.257 -0.534 RESID 216 (T): CA 66.075 66.075 66.630 -0.555 RESID 216 (T): CB 68.120 68.120 68.634 -0.514 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.719 -1.435 RESID 217 (A): C 179.598 179.598 178.626 0.972 RESID 217 (A): CA 54.428 54.428 54.440 -0.012 RESID 217 (A): CB 18.026 18.026 18.581 -0.555 RESID 217 (A): H 7.900 7.900 8.230 -0.330 RESID 218 (C): N 111.318 111.318 116.313 -4.995 RESID 218 (C): C 175.569 175.569 173.912 1.657 RESID 218 (C): CA 59.945 59.945 58.464 1.481 RESID 218 (C): CB 27.627 27.627 28.084 -0.457 RESID 218 (C): H 7.318 7.318 7.696 -0.378 RESID 219 (Q): N 122.549 122.549 121.373 1.176 RESID 219 (Q): C 176.515 176.515 176.320 0.195 RESID 219 (Q): CA 57.863 57.863 57.280 0.583 RESID 219 (Q): CB 27.685 27.685 28.931 -1.246 RESID 219 (Q): H 7.437 7.437 7.389 0.048 RESID 220 (G): N 110.115 110.115 113.163 -3.048 RESID 220 (G): C 174.546 174.546 173.812 0.734 RESID 220 (G): CA 44.931 44.931 45.411 -0.480 RESID 220 (G): H 8.555 8.555 8.641 -0.086 N HA C CA CB H RESID 3 (V): -1.042 ----- 0.093 -1.273 -2.682 -0.152 RESID 4 (Q): -1.372 ----- 1.274 -0.131 -0.741 -0.243 RESID 5 (N): 0.216 ----- 0.043 -2.707 -1.550 -0.060 RESID 6 (L): -5.025 ----- 0.482 -0.444 -1.681 -0.666 RESID 7 (Q): -1.624 ----- 0.141 0.556 -1.153 -0.891 RESID 8 (G): 2.119 ----- 0.330 -0.078 ----- 0.465 RESID 9 (Q): 1.394 ----- -0.391 -1.185 -0.467 -0.146 RESID 10 (M): -1.391 ----- -0.704 -0.047 -0.586 -0.197 RESID 11 (V): 1.906 ----- -0.177 0.372 -0.389 0.113 RESID 12 (H): 2.419 ----- ----- 2.766 1.318 1.036 RESID 13 (Q): 2.083 ----- -0.920 -0.682 0.986 -0.300 RESID 14 (A): -1.763 ----- 0.164 -0.569 -1.544 -0.106 RESID 15 (I): 0.320 ----- -2.090 0.009 -0.334 -0.212 RESID 16 (S): 1.869 ----- -0.239 -0.817 -1.190 -0.043 RESID 17 (P): ----- ----- 0.723 -0.331 -0.629 ----- RESID 18 (R): -0.795 ----- 1.395 -1.014 -1.179 0.215 RESID 19 (T): 2.135 ----- -0.930 -0.934 -0.643 0.268 RESID 20 (L): -0.336 ----- -0.268 -0.413 -1.064 -0.607 RESID 21 (N): -1.019 ----- 0.136 -0.465 -0.683 0.210 RESID 22 (A): -0.813 ----- ----- -0.741 -0.720 -0.265 RESID 23 (W): ----- ----- -2.204 -2.050 -0.526 ----- RESID 24 (V): -1.110 ----- 0.782 0.368 -0.841 0.030 RESID 25 (K): -3.021 ----- 0.256 -1.197 -1.530 0.178 RESID 26 (V): ----- ----- -0.540 -1.068 ----- ----- RESID 27 (V): 1.763 ----- 1.214 -0.699 -0.801 -0.132 RESID 28 (E): 1.042 ----- -0.745 -0.630 -0.495 0.647 RESID 29 (E): -2.593 ----- -0.488 0.158 -0.328 -0.039 RESID 30 (K): -4.330 ----- 1.003 0.993 1.443 -0.048 RESID 31 (A): 0.227 ----- -2.802 -1.901 -1.975 0.446 RESID 32 (F): -3.526 ----- 0.090 1.530 -1.632 -1.063 RESID 33 (S): -4.138 ----- -0.896 -1.503 -0.536 -0.544 RESID 34 (P): ----- ----- 0.078 0.426 -0.981 ----- RESID 35 (E): -1.296 ----- -1.382 -0.659 -0.211 -0.354 RESID 36 (V): -2.603 ----- -0.816 -1.563 -1.064 0.206 RESID 37 (I): -0.885 ----- 0.398 0.168 -1.527 -0.107 RESID 38 (P): ----- ----- 1.142 -0.972 -1.950 ----- RESID 39 (M): -0.192 ----- -1.017 0.328 -0.538 -0.519 RESID 40 (F): -0.188 ----- 1.510 -0.494 -1.339 -0.253 RESID 41 (S): -1.364 ----- -0.790 0.555 ----- 0.195 RESID 42 (A): -2.806 ----- 0.062 -0.297 -1.149 0.132 RESID 44 (S): -1.010 ----- 0.633 -0.208 0.256 -0.503 RESID 45 (E): 2.678 ----- 0.845 0.416 -0.784 -0.237 RESID 46 (G): 5.005 ----- 0.390 0.231 ----- 0.605 RESID 47 (A): -4.292 ----- 1.203 0.725 -0.044 -0.031 RESID 48 (T): -6.095 ----- 0.033 0.056 0.181 0.749 RESID 49 (P): ----- ----- -1.648 0.521 -1.893 ----- RESID 50 (Q): -0.834 ----- 1.129 0.540 -0.225 0.398 RESID 51 (D): 0.494 ----- -0.780 0.030 0.123 0.318 RESID 52 (L): 0.456 ----- 0.020 -0.461 -2.299 -0.277 RESID 53 (N): 0.935 ----- 0.615 -0.062 -1.594 0.219 RESID 54 (T): 2.039 ----- 0.314 -0.038 -0.958 0.359 RESID 55 (M): -0.053 ----- 0.758 1.526 0.032 -0.047 RESID 56 (L): 0.510 ----- -0.490 -0.622 -1.287 0.517 RESID 57 (N): -2.118 ----- -1.068 -1.237 -0.483 -0.300 RESID 58 (T): -3.802 ----- -0.758 -1.906 -0.155 -0.265 RESID 59 (V): 5.638 ----- -0.775 2.269 -1.112 -0.131 RESID 60 (G): 2.710 ----- -0.813 -2.304 ----- 0.719 RESID 61 (G): 0.629 ----- -1.424 -0.839 ----- -0.063 RESID 62 (H): -3.902 ----- ----- 0.653 -0.261 0.654 RESID 63 (Q): -4.751 ----- 1.783 0.616 -0.942 0.229 RESID 64 (A): -0.545 ----- 2.035 -0.356 -1.064 0.058 RESID 65 (A): 1.178 ----- 0.061 -0.372 -0.925 0.145 RESID 66 (M): -2.539 ----- 1.083 -2.090 -2.339 -0.152 RESID 67 (Q): 2.171 ----- -0.277 -0.415 -1.441 -0.035 RESID 68 (M): 0.703 ----- 0.591 -0.999 -0.935 -0.163 RESID 69 (L): 3.389 ----- -0.347 0.548 -0.533 -0.109 RESID 70 (K): -0.787 ----- 0.279 -0.731 -1.502 -0.049 RESID 71 (E): 0.907 ----- 0.203 -0.294 -1.181 0.198 RESID 72 (T): 0.613 ----- -0.405 -0.404 -0.626 0.100 RESID 73 (I): 0.100 ----- -0.859 -0.369 -0.846 -0.326 RESID 74 (N): -0.777 ----- 0.924 -0.518 -0.763 -0.442 RESID 75 (E): 1.308 ----- 0.767 -0.266 -0.991 0.003 RESID 76 (E): 1.574 ----- 0.847 -0.725 -2.318 -0.038 RESID 77 (A): 2.859 ----- -0.294 -0.542 -1.461 0.274 RESID 78 (A): -1.066 ----- 2.087 -0.503 -1.488 -0.234 RESID 79 (E): 1.742 ----- 0.143 -0.720 -1.700 0.096 RESID 80 (W): -0.806 ----- 1.591 0.402 -0.832 -0.348 RESID 81 (D): 1.569 ----- -0.018 -0.146 -0.950 0.014 RESID 82 (R): 1.720 ----- -0.153 0.101 -0.689 0.433 RESID 83 (L): -1.131 ----- -0.799 -1.885 -0.859 -0.218 RESID 84 (H): 2.030 ----- ----- 0.171 -3.263 -0.249 RESID 85 (P): ----- ----- 0.225 -0.015 -1.372 ----- RESID 86 (V): -0.913 ----- -0.040 -1.834 -0.368 -0.170 RESID 87 (H): 1.133 ----- ----- 0.017 -2.292 0.061 RESID 88 (A): -1.254 ----- -0.782 -0.518 -0.183 -0.199 RESID 89 (G): 0.940 ----- -1.544 -0.147 ----- 0.823 RESID 90 (P): ----- ----- 0.825 -0.121 -1.276 ----- RESID 91 (I): 0.752 ----- -0.529 0.816 0.045 0.100 RESID 92 (A): 0.168 ----- -1.795 -1.062 -1.506 -0.621 RESID 93 (P): ----- ----- 0.925 -1.019 -1.238 ----- RESID 94 (G): 7.966 ----- 0.574 0.010 ----- 0.386 RESID 95 (Q): 1.378 ----- 0.425 -0.354 -2.652 -0.092 RESID 96 (M): 1.076 ----- 0.843 -0.321 -1.198 0.042 RESID 97 (R): -2.919 ----- -0.866 -1.599 -1.899 0.054 RESID 98 (E): -2.000 ----- -0.549 -1.353 -0.939 -0.065 RESID 99 (P): ----- ----- 0.770 0.071 ----- ----- RESID 100 (R): 1.350 ----- 0.049 -2.771 -2.527 1.182 RESID 101 (G): 8.684 ----- 0.030 0.449 ----- 2.344 RESID 102 (S): -0.818 ----- 0.719 -1.474 -1.408 0.569 RESID 103 (D): 0.146 ----- 1.947 -0.681 0.188 -0.138 RESID 104 (I): 7.073 ----- -3.802 1.291 -1.714 -0.085 RESID 105 (A): -5.704 ----- -0.325 -1.541 -1.553 -0.652 RESID 106 (G): -4.320 ----- -1.765 -0.820 ----- -0.362 RESID 107 (T): -1.852 ----- 1.435 -1.362 -0.878 0.164 RESID 108 (T): -8.985 ----- 0.194 -1.809 -0.750 -0.472 RESID 109 (S): -3.195 ----- 0.989 -2.926 0.791 -0.721 RESID 110 (T): -0.865 ----- 0.278 -0.884 -0.212 0.636 RESID 111 (L): -0.937 ----- -0.596 -1.431 -1.403 -0.046 RESID 112 (Q): -0.530 ----- 1.000 -0.047 -0.843 -0.543 RESID 113 (E): 1.510 ----- -1.328 -0.524 -0.664 -0.025 RESID 114 (Q): -1.401 ----- -0.539 0.182 -1.962 -0.278 RESID 115 (I): -1.682 ----- 1.376 0.272 -0.482 -0.063 RESID 116 (G): 3.331 ----- 0.416 -0.075 ----- -0.011 RESID 117 (W): 0.659 ----- 0.327 3.331 -2.835 0.460 RESID 118 (M): -1.031 ----- 0.188 0.494 0.849 0.150 RESID 119 (T): -2.428 ----- -1.183 -0.783 -0.014 0.013 RESID 120 (H): 0.720 ----- ----- -0.247 -3.160 -0.564 RESID 121 (N): -0.873 ----- -0.890 -2.544 0.040 -0.145 RESID 123 (P): ----- ----- 1.544 0.356 -0.463 ----- RESID 124 (I): 0.866 ----- 1.519 1.519 -0.807 -0.445 RESID 125 (P): ----- ----- -0.282 0.251 -2.133 ----- RESID 126 (V): -2.058 ----- -0.519 -0.517 -0.717 0.875 RESID 127 (G): -2.353 ----- -0.806 -0.477 ----- -0.779 RESID 128 (E): -0.383 ----- 0.776 -1.162 -1.052 -0.081 RESID 129 (I): 1.435 ----- -1.156 -0.156 -0.525 0.061 RESID 130 (Y): -2.276 ----- 1.150 -4.665 -1.961 -0.473 RESID 131 (K): -2.661 ----- -0.875 0.258 -1.106 0.082 RESID 132 (R): -1.594 ----- 0.414 -0.147 -1.661 -0.336 RESID 133 (W): 3.644 ----- -0.542 -0.891 -0.125 0.289 RESID 134 (I): -0.370 ----- -0.068 -0.827 -0.569 0.441 RESID 135 (I): 1.533 ----- 0.364 0.366 -1.110 0.587 RESID 136 (L): 1.987 ----- 1.821 0.311 -1.101 -0.032 RESID 137 (G): 1.531 ----- -0.592 -0.053 ----- 0.102 RESID 138 (L): 0.766 ----- 0.243 -0.269 -0.529 1.054 RESID 139 (N): 0.278 ----- 0.360 -0.265 0.002 0.239 RESID 140 (K): -0.905 ----- -0.150 0.198 -0.783 -0.057 RESID 141 (I): 0.942 ----- -0.041 -0.476 -0.841 -0.103 RESID 142 (V): 0.562 ----- 1.672 -0.416 -0.806 0.204 RESID 143 (R): -0.100 ----- -0.320 0.103 -0.817 -0.566 RESID 144 (M): -0.042 ----- -0.439 -0.942 -2.001 -0.026 RESID 145 (Y): 0.902 ----- 1.288 -2.523 0.941 -0.720 RESID 146 (S): 5.468 ----- ----- -2.317 0.086 -0.021 RESID 147 (P): ----- ----- 1.766 -0.221 -1.154 ----- RESID 148 (T): 2.277 ----- 0.234 1.028 -2.468 -0.031 RESID 149 (S): 1.666 ----- 0.735 -2.511 0.186 -0.169 RESID 150 (I): 6.842 ----- -1.190 -1.344 0.769 -0.257 RESID 151 (L): -0.856 ----- 0.167 -1.060 -0.752 -0.372 RESID 152 (D): 0.727 ----- 0.363 0.303 1.340 -0.822 RESID 153 (I): -0.884 ----- -1.481 -1.287 -1.268 0.051 RESID 154 (R): -2.115 ----- 0.636 -0.289 -1.043 0.234 RESID 155 (Q): 2.731 ----- 1.682 -0.348 -2.796 0.069 RESID 156 (G): 4.167 ----- -1.547 1.593 ----- 1.278 RESID 157 (P): ----- ----- -0.142 0.584 -2.293 ----- RESID 158 (K): 0.021 ----- -0.076 -1.484 -1.525 0.493 RESID 159 (E): 3.995 ----- -0.281 -0.494 0.736 -0.616 RESID 160 (P): ----- ----- 0.493 -0.181 -0.572 ----- RESID 161 (F): 3.506 ----- -0.095 0.158 -1.279 0.236 RESID 162 (R): -1.022 ----- 0.010 0.204 -0.065 0.509 RESID 163 (D): -1.555 ----- 0.150 -0.168 -1.238 -0.853 RESID 164 (Y): 2.581 ----- -1.098 -2.451 -0.779 -0.068 RESID 165 (V): 1.442 ----- -0.229 -1.057 -0.325 0.183 RESID 166 (D): -1.458 ----- 0.017 -0.269 0.167 -0.372 RESID 167 (R): -0.697 ----- 0.564 -0.024 -0.464 -0.087 RESID 168 (F): 4.393 ----- 0.124 0.026 -0.311 0.399 RESID 169 (Y): -3.288 ----- 1.620 0.863 -1.871 -0.237 RESID 170 (K): 1.565 ----- 0.428 0.061 -0.533 -0.158 RESID 171 (T): -0.260 ----- -0.591 -0.305 -0.997 -0.211 RESID 172 (L): 1.025 ----- -0.238 -0.656 -0.391 -0.098 RESID 173 (R): -2.816 ----- 0.112 -0.442 -0.584 -0.075 RESID 174 (A): 2.558 ----- 1.132 0.948 -1.196 0.197 RESID 175 (E): -0.333 ----- ----- 1.003 -1.393 0.480 RESID 176 (Q): ----- ----- 1.447 0.603 -0.049 ----- RESID 177 (A): -2.690 ----- 2.203 1.603 -2.769 0.055 RESID 178 (S): -0.146 ----- -1.840 -0.040 -1.221 -0.273 RESID 179 (Q): -2.117 ----- ----- -2.148 -0.062 -0.521 RESID 182 (K): ----- ----- -1.588 ----- ----- ----- RESID 183 (N): 0.936 ----- -1.587 -2.549 -0.147 0.077 RESID 184 (A): 2.003 ----- -1.190 -1.723 -0.079 0.417 RESID 185 (A): 1.016 ----- -0.521 -2.455 -0.952 0.351 RESID 186 (T): 1.339 ----- -0.880 -2.093 -0.524 0.122 RESID 187 (E): 1.789 ----- 0.529 0.405 -1.856 0.475 RESID 188 (T): -0.433 ----- 0.780 1.006 -1.617 -0.511 RESID 189 (L): -1.451 ----- -0.593 -0.646 -0.215 -0.142 RESID 190 (L): 0.087 ----- 2.658 -0.448 -0.524 -0.120 RESID 191 (V): 2.197 ----- -1.568 0.099 -0.506 -0.101 RESID 192 (Q): -2.822 ----- 0.465 -0.202 -0.705 -0.650 RESID 193 (N): 0.349 ----- 0.894 -0.729 -2.066 -0.524 RESID 194 (A): 2.361 ----- -1.299 -0.679 -1.724 -0.266 RESID 195 (N): 0.079 ----- -2.314 -0.893 -2.336 0.731 RESID 196 (P): ----- ----- 0.690 -0.062 -0.572 ----- RESID 197 (D): -0.619 ----- 0.928 0.466 -0.412 -0.868 RESID 198 (C): -2.733 ----- 0.249 2.166 -0.487 -0.539 RESID 199 (K): 1.111 ----- -0.524 0.777 -0.848 0.898 RESID 200 (T): -1.598 ----- -0.147 -0.228 -0.293 -0.053 RESID 201 (I): 1.932 ----- 0.163 -0.190 -0.606 -0.384 RESID 202 (L): -1.204 ----- 1.603 -0.618 -0.455 -0.089 RESID 203 (K): 0.024 ----- 1.384 0.971 -1.458 -0.050 RESID 204 (A): -0.477 ----- 1.221 1.196 -1.735 -0.337 RESID 205 (L): -1.468 ----- 0.657 1.834 -1.361 0.134 RESID 206 (G): -2.500 ----- -3.275 -0.220 ----- -1.058 RESID 207 (P): ----- ----- 0.496 -0.926 -1.164 ----- RESID 208 (G): 3.201 ----- 0.585 0.755 ----- 0.575 RESID 209 (A): -1.070 ----- -0.350 -0.448 -0.677 -0.625 RESID 210 (T): -1.859 ----- -0.429 -0.581 0.288 0.405 RESID 211 (L): -1.083 ----- -0.043 -0.850 -1.476 0.080 RESID 212 (E): -1.260 ----- 0.845 0.168 -1.034 -0.224 RESID 213 (E): 0.869 ----- 1.306 -0.241 -0.801 0.124 RESID 214 (M): 1.351 ----- -1.016 0.117 -0.470 0.010 RESID 215 (M): -2.076 ----- 1.564 0.391 -0.298 0.273 RESID 216 (T): 2.263 ----- -0.534 -0.555 -0.514 0.255 RESID 217 (A): -1.435 ----- 0.972 -0.012 -0.555 -0.330 RESID 218 (C): -4.995 ----- 1.657 1.481 -0.457 -0.378 RESID 219 (Q): 1.176 ----- 0.195 0.583 -1.246 0.048 RESID 220 (G): -3.048 ----- 0.734 -0.480 ----- -0.086 DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 196 Average Difference: -0.006 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 206 Average Difference: -0.058 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 214 Average Difference: 0.346 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 196 Average Difference: 0.923 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 196 Average Difference: 0.008 +/- 0.446 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.204 4.587 RESID 2 (I): C 175.063 175.063 174.694 0.369 RESID 2 (I): CA 60.065 60.065 59.830 0.235 RESID 2 (I): CB 36.867 36.867 41.162 -4.295 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.636 -0.282 RESID 3 (V): C 173.617 173.617 174.010 -0.393 RESID 3 (V): CA 58.823 58.823 60.672 -1.849 RESID 3 (V): CB 34.329 34.329 36.544 -2.215 RESID 3 (V): H 8.860 8.860 9.038 -0.178 RESID 4 (Q): N 122.481 122.481 121.472 1.009 RESID 4 (Q): C 176.888 176.888 175.475 1.413 RESID 4 (Q): CA 54.550 54.550 54.167 0.383 RESID 4 (Q): CB 29.830 29.830 30.128 -0.298 RESID 4 (Q): H 8.296 8.296 8.454 -0.158 RESID 5 (N): N 124.947 124.947 121.279 3.668 RESID 5 (N): C 177.119 177.119 177.087 0.032 RESID 5 (N): CA 50.735 50.735 53.415 -2.680 RESID 5 (N): CB 38.044 38.044 39.010 -0.966 RESID 5 (N): H 8.826 8.826 8.863 -0.037 RESID 6 (L): N 119.183 119.183 122.687 -3.504 RESID 6 (L): C 178.117 178.117 176.779 1.338 RESID 6 (L): CA 56.988 56.988 57.218 -0.230 RESID 6 (L): CB 40.486 40.486 42.021 -1.535 RESID 6 (L): H 8.105 8.105 8.549 -0.444 RESID 7 (Q): N 116.388 116.388 117.995 -1.607 RESID 7 (Q): C 176.227 176.227 176.314 -0.087 RESID 7 (Q): CA 55.791 55.791 55.454 0.337 RESID 7 (Q): CB 27.704 27.704 28.051 -0.347 RESID 7 (Q): H 7.501 7.501 7.942 -0.441 RESID 8 (G): N 108.183 108.183 107.413 0.770 RESID 8 (G): C 174.173 174.173 174.148 0.025 RESID 8 (G): CA 45.064 45.064 45.092 -0.028 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.474 1.013 RESID 9 (Q): C 175.131 175.131 175.608 -0.477 RESID 9 (Q): CA 53.886 53.886 55.012 -1.126 RESID 9 (Q): CB 28.735 28.735 29.248 -0.513 RESID 9 (Q): H 7.851 7.851 8.112 -0.261 RESID 10 (M): N 121.210 121.210 122.601 -1.391 RESID 10 (M): C 175.932 175.932 176.569 -0.637 RESID 10 (M): CA 53.785 53.785 53.991 -0.206 RESID 10 (M): CB 30.347 30.347 31.107 -0.760 RESID 10 (M): H 8.400 8.400 8.587 -0.187 RESID 11 (V): N 120.416 120.416 116.924 3.492 RESID 11 (V): C 174.205 174.205 174.226 -0.021 RESID 11 (V): CA 59.235 59.235 58.257 0.978 RESID 11 (V): CB 34.596 34.596 34.790 -0.194 RESID 11 (V): H 9.040 9.040 9.007 0.033 RESID 12 (H): N 121.909 121.909 119.156 2.753 RESID 12 (H): CA 56.870 56.870 54.148 2.722 RESID 12 (H): CB 31.668 31.668 30.285 1.383 RESID 12 (H): H 8.642 8.642 8.043 0.599 RESID 13 (Q): N 126.082 126.082 123.935 2.147 RESID 13 (Q): C 173.720 173.720 174.655 -0.935 RESID 13 (Q): CA 53.626 53.626 54.165 -0.539 RESID 13 (Q): CB 31.475 31.475 30.270 1.205 RESID 13 (Q): H 7.896 7.896 8.202 -0.306 RESID 14 (A): N 125.781 125.781 127.551 -1.770 RESID 14 (A): C 178.131 178.131 177.624 0.507 RESID 14 (A): CA 51.739 51.739 52.269 -0.530 RESID 14 (A): CB 18.009 18.009 19.650 -1.641 RESID 14 (A): H 8.247 8.247 8.505 -0.258 RESID 15 (I): N 121.877 121.877 121.283 0.594 RESID 15 (I): C 174.650 174.650 175.532 -0.882 RESID 15 (I): CA 61.603 61.603 61.679 -0.076 RESID 15 (I): CB 37.613 37.613 38.894 -1.281 RESID 15 (I): H 8.202 8.202 8.513 -0.311 RESID 16 (S): N 123.697 123.697 124.755 -1.058 RESID 16 (S): C 174.298 174.298 174.045 0.253 RESID 16 (S): CA 55.836 55.836 56.934 -1.097 RESID 16 (S): CB 63.057 63.057 62.880 0.177 RESID 16 (S): H 8.384 8.384 8.550 -0.166 RESID 17 (P): C 178.827 178.827 178.285 0.542 RESID 17 (P): CA 64.869 64.869 65.321 -0.452 RESID 17 (P): CB 31.142 31.142 31.947 -0.805 RESID 18 (R): N 116.504 116.504 116.985 -0.481 RESID 18 (R): C 179.351 179.351 178.730 0.621 RESID 18 (R): CA 58.833 58.833 59.028 -0.195 RESID 18 (R): CB 28.926 28.926 29.130 -0.204 RESID 18 (R): H 7.897 7.897 8.659 -0.762 RESID 19 (T): N 119.908 119.908 118.251 1.657 RESID 19 (T): C 175.817 175.817 176.475 -0.658 RESID 19 (T): CA 65.762 65.762 66.894 -1.132 RESID 19 (T): CB 67.762 67.762 68.415 -0.653 RESID 19 (T): H 7.618 7.618 7.327 0.291 RESID 20 (L): N 121.346 121.346 123.095 -1.749 RESID 20 (L): C 178.591 178.591 178.340 0.251 RESID 20 (L): CA 57.830 57.830 58.329 -0.499 RESID 20 (L): CB 40.426 40.426 41.812 -1.386 RESID 20 (L): H 7.956 7.956 8.507 -0.551 RESID 21 (N): N 116.331 116.331 117.641 -1.310 RESID 21 (N): C 177.526 177.526 177.653 -0.127 RESID 21 (N): CA 55.679 55.679 55.962 -0.283 RESID 21 (N): CB 37.657 37.657 38.159 -0.502 RESID 21 (N): H 8.517 8.517 8.346 0.171 RESID 22 (A): N 122.526 122.526 123.416 -0.890 RESID 22 (A): CA 54.428 54.428 55.195 -0.767 RESID 22 (A): CB 17.409 17.409 18.137 -0.727 RESID 22 (A): H 7.702 7.702 7.952 -0.250 RESID 23 (W): C 175.906 175.906 177.984 -2.078 RESID 23 (W): CA 58.122 58.122 59.952 -1.829 RESID 23 (W): CB 29.341 29.341 29.998 -0.657 RESID 24 (V): N 118.480 118.480 119.963 -1.483 RESID 24 (V): C 178.306 178.306 177.530 0.776 RESID 24 (V): CA 66.097 66.097 64.709 1.388 RESID 24 (V): CB 30.675 30.675 31.287 -0.612 RESID 24 (V): H 8.221 8.221 8.172 0.049 RESID 25 (K): N 118.035 118.035 120.670 -2.635 RESID 25 (K): C 178.704 178.704 178.687 0.017 RESID 25 (K): CA 58.386 58.386 59.311 -0.925 RESID 25 (K): CB 30.792 30.792 32.355 -1.563 RESID 25 (K): H 7.698 7.698 7.568 0.130 RESID 26 (V): C 177.469 177.469 178.033 -0.564 RESID 26 (V): CA 65.601 65.601 66.712 -1.111 RESID 27 (V): N 120.533 120.533 119.148 1.385 RESID 27 (V): C 179.017 179.017 178.084 0.933 RESID 27 (V): CA 65.302 65.302 66.128 -0.826 RESID 27 (V): CB 29.846 29.846 30.717 -0.871 RESID 27 (V): H 7.246 7.246 7.412 -0.166 RESID 28 (E): N 119.999 119.999 118.751 1.248 RESID 28 (E): C 178.548 178.548 179.315 -0.767 RESID 28 (E): CA 58.829 58.829 59.212 -0.383 RESID 28 (E): CB 28.996 28.996 29.437 -0.441 RESID 28 (E): H 8.163 8.163 7.552 0.611 RESID 29 (E): N 116.358 116.358 118.707 -2.349 RESID 29 (E): C 178.425 178.425 178.526 -0.101 RESID 29 (E): CA 58.042 58.042 57.981 0.061 RESID 29 (E): CB 29.953 29.953 30.151 -0.198 RESID 29 (E): H 8.002 8.002 8.029 -0.027 RESID 30 (K): N 115.943 115.943 120.047 -4.104 RESID 30 (K): C 176.723 176.723 175.982 0.741 RESID 30 (K): CA 54.979 54.979 53.856 1.123 RESID 30 (K): CB 31.428 31.428 30.204 1.224 RESID 30 (K): H 8.310 8.310 8.270 0.040 RESID 31 (A): N 123.665 123.665 123.329 0.336 RESID 31 (A): C 174.015 174.015 176.632 -2.617 RESID 31 (A): CA 52.642 52.642 54.385 -1.743 RESID 31 (A): CB 16.588 16.588 18.406 -1.818 RESID 31 (A): H 7.781 7.781 7.244 0.537 RESID 32 (F): N 113.862 113.862 116.787 -2.925 RESID 32 (F): C 174.661 174.661 174.466 0.195 RESID 32 (F): CA 57.609 57.609 55.941 1.668 RESID 32 (F): CB 36.578 36.578 37.967 -1.389 RESID 32 (F): H 7.179 7.179 7.940 -0.761 RESID 33 (S): N 114.864 114.864 117.714 -2.850 RESID 33 (S): C 173.330 173.330 174.593 -1.263 RESID 33 (S): CA 56.575 56.575 56.263 0.312 RESID 33 (S): CB 62.710 62.710 64.154 -1.444 RESID 33 (S): H 7.105 7.105 7.527 -0.422 RESID 34 (P): C 178.587 178.587 178.006 0.581 RESID 34 (P): CA 65.758 65.758 65.141 0.617 RESID 34 (P): CB 30.853 30.853 31.687 -0.834 RESID 35 (E): N 116.240 116.240 117.687 -1.447 RESID 35 (E): C 177.344 177.344 178.653 -1.309 RESID 35 (E): CA 58.325 58.325 58.764 -0.439 RESID 35 (E): CB 28.896 28.896 28.977 -0.081 RESID 35 (E): H 8.506 8.506 7.817 0.689 RESID 36 (V): N 117.206 117.206 119.879 -2.673 RESID 36 (V): C 176.812 176.812 177.733 -0.921 RESID 36 (V): CA 64.643 64.643 66.092 -1.449 RESID 36 (V): CB 30.708 30.708 31.682 -0.974 RESID 36 (V): H 8.179 8.179 7.943 0.236 RESID 37 (I): N 119.576 119.576 120.437 -0.861 RESID 37 (I): C 175.364 175.364 174.945 0.419 RESID 37 (I): CA 67.294 67.294 67.114 0.180 RESID 37 (I): CB 34.031 34.031 35.545 -1.514 RESID 37 (I): H 7.438 7.438 7.516 -0.078 RESID 38 (P): C 180.208 180.208 179.057 1.151 RESID 38 (P): CA 64.991 64.991 65.955 -0.964 RESID 38 (P): CB 29.647 29.647 31.583 -1.936 RESID 39 (M): N 116.413 116.413 116.585 -0.172 RESID 39 (M): C 177.328 177.328 178.335 -1.007 RESID 39 (M): CA 57.774 57.774 57.516 0.258 RESID 39 (M): CB 31.107 31.107 31.664 -0.557 RESID 39 (M): H 7.024 7.024 7.521 -0.497 RESID 40 (F): N 120.989 120.989 120.979 0.010 RESID 40 (F): C 178.739 178.739 177.077 1.662 RESID 40 (F): CA 61.458 61.458 61.635 -0.177 RESID 40 (F): CB 37.571 37.571 38.748 -1.177 RESID 40 (F): H 8.736 8.736 8.944 -0.208 RESID 41 (S): N 114.834 114.834 115.551 -0.717 RESID 41 (S): C 175.784 175.784 176.239 -0.455 RESID 41 (S): CA 61.979 61.979 61.282 0.697 RESID 41 (S): H 8.329 8.329 8.088 0.241 RESID 42 (A): N 122.458 122.458 124.076 -1.618 RESID 42 (A): C 180.324 180.324 180.085 0.239 RESID 42 (A): CA 54.372 54.372 54.544 -0.172 RESID 42 (A): CB 17.418 17.418 18.810 -1.392 RESID 42 (A): H 7.710 7.710 7.503 0.207 RESID 44 (S): N 109.668 109.668 110.508 -0.840 RESID 44 (S): C 174.789 174.789 173.451 1.338 RESID 44 (S): CA 57.032 57.032 57.833 -0.801 RESID 44 (S): CB 62.801 62.801 62.950 -0.150 RESID 44 (S): H 7.079 7.079 7.329 -0.250 RESID 45 (E): N 125.622 125.622 122.018 3.604 RESID 45 (E): C 178.227 178.227 177.051 1.176 RESID 45 (E): CA 57.752 57.752 57.865 -0.113 RESID 45 (E): CB 28.288 28.288 29.889 -1.601 RESID 45 (E): H 7.015 7.015 6.980 0.035 RESID 46 (G): N 115.828 115.828 111.758 4.070 RESID 46 (G): C 174.318 174.318 174.049 0.269 RESID 46 (G): CA 45.438 45.438 45.004 0.434 RESID 46 (G): H 9.212 9.212 8.454 0.758 RESID 47 (A): N 120.284 120.284 124.593 -4.309 RESID 47 (A): C 178.457 178.457 177.251 1.206 RESID 47 (A): CA 52.699 52.699 51.987 0.712 RESID 47 (A): CB 19.291 19.291 19.333 -0.042 RESID 47 (A): H 7.416 7.416 7.444 -0.028 RESID 48 (T): N 109.449 109.449 115.818 -6.369 RESID 48 (T): C 174.625 174.625 174.514 0.111 RESID 48 (T): CA 59.499 59.499 59.644 -0.145 RESID 48 (T): CB 68.913 68.913 68.656 0.257 RESID 48 (T): H 8.718 8.718 8.057 0.661 RESID 49 (P): C 176.943 176.943 178.503 -1.560 RESID 49 (P): CA 66.751 66.751 66.271 0.480 RESID 49 (P): CB 29.736 29.736 31.563 -1.827 RESID 50 (Q): N 116.424 116.424 117.285 -0.861 RESID 50 (Q): C 178.919 178.919 177.807 1.112 RESID 50 (Q): CA 59.693 59.693 58.978 0.715 RESID 50 (Q): CB 28.084 28.084 28.032 0.052 RESID 50 (Q): H 8.342 8.342 7.962 0.380 RESID 51 (D): N 120.826 120.826 120.516 0.310 RESID 51 (D): C 178.224 178.224 179.056 -0.832 RESID 51 (D): CA 57.228 57.228 57.271 -0.043 RESID 51 (D): CB 40.617 40.617 40.411 0.206 RESID 51 (D): H 7.919 7.919 7.630 0.289 RESID 52 (L): N 120.317 120.317 119.698 0.619 RESID 52 (L): C 178.982 178.982 178.833 0.149 RESID 52 (L): CA 57.690 57.690 58.087 -0.397 RESID 52 (L): CB 39.442 39.442 41.691 -2.249 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.415 0.748 RESID 53 (N): C 178.149 178.149 177.418 0.731 RESID 53 (N): CA 56.040 56.040 56.621 -0.581 RESID 53 (N): CB 36.716 36.716 38.901 -2.185 RESID 53 (N): H 8.595 8.595 8.394 0.201 RESID 54 (T): N 120.183 120.183 118.093 2.090 RESID 54 (T): C 177.093 177.093 176.555 0.538 RESID 54 (T): CA 66.747 66.747 66.852 -0.105 RESID 54 (T): CB 67.605 67.605 68.629 -1.024 RESID 54 (T): H 8.362 8.362 8.060 0.302 RESID 55 (M): N 120.374 120.374 119.308 1.066 RESID 55 (M): C 179.477 179.477 178.867 0.610 RESID 55 (M): CA 59.922 59.922 58.041 1.881 RESID 55 (M): CB 32.091 32.091 31.768 0.323 RESID 55 (M): H 7.905 7.905 7.890 0.015 RESID 56 (L): N 121.034 121.034 119.873 1.161 RESID 56 (L): C 178.977 178.977 179.605 -0.628 RESID 56 (L): CA 57.690 57.690 57.450 0.240 RESID 56 (L): CB 40.223 40.223 41.435 -1.212 RESID 56 (L): H 8.525 8.525 8.040 0.485 RESID 57 (N): N 116.447 116.447 117.753 -1.306 RESID 57 (N): C 177.102 177.102 177.883 -0.781 RESID 57 (N): CA 54.773 54.773 55.958 -1.185 RESID 57 (N): CB 37.490 37.490 38.356 -0.866 RESID 57 (N): H 8.375 8.375 8.605 -0.230 RESID 58 (T): N 111.724 111.724 115.365 -3.641 RESID 58 (T): C 174.958 174.958 175.768 -0.810 RESID 58 (T): CA 63.653 63.653 65.790 -2.137 RESID 58 (T): CB 68.986 68.986 69.293 -0.307 RESID 58 (T): H 7.483 7.483 7.775 -0.292 RESID 59 (V): N 120.153 120.153 115.288 4.865 RESID 59 (V): C 175.994 175.994 176.542 -0.548 RESID 59 (V): CA 62.564 62.564 60.483 2.082 RESID 59 (V): CB 30.523 30.523 30.979 -0.456 RESID 59 (V): H 7.307 7.307 7.599 -0.292 RESID 60 (G): N 113.309 113.309 111.019 2.290 RESID 60 (G): C 174.472 174.472 175.211 -0.739 RESID 60 (G): CA 44.892 44.892 47.283 -2.391 RESID 60 (G): H 8.197 8.197 7.486 0.711 RESID 61 (G): N 108.981 108.981 107.934 1.047 RESID 61 (G): C 173.931 173.931 175.340 -1.409 RESID 61 (G): CA 44.938 44.938 45.848 -0.910 RESID 61 (G): H 8.205 8.205 8.255 -0.050 RESID 62 (H): N 119.423 119.423 123.204 -3.781 RESID 62 (H): CA 55.375 55.375 55.601 -0.226 RESID 62 (H): CB 28.338 28.338 27.876 0.462 RESID 62 (H): H 8.249 8.249 7.607 0.642 RESID 63 (Q): N 120.112 120.112 124.368 -4.256 RESID 63 (Q): C 178.619 178.619 176.969 1.650 RESID 63 (Q): CA 60.016 60.016 59.264 0.752 RESID 63 (Q): CB 27.470 27.470 28.632 -1.162 RESID 63 (Q): H 8.312 8.312 7.984 0.328 RESID 64 (A): N 122.070 122.070 123.552 -1.482 RESID 64 (A): C 180.645 180.645 179.067 1.578 RESID 64 (A): CA 54.363 54.363 54.554 -0.191 RESID 64 (A): CB 16.830 16.830 17.970 -1.140 RESID 64 (A): H 8.646 8.646 8.476 0.170 RESID 65 (A): N 122.101 122.101 120.525 1.576 RESID 65 (A): C 179.165 179.165 178.928 0.237 RESID 65 (A): CA 54.323 54.323 54.785 -0.462 RESID 65 (A): CB 17.403 17.403 18.384 -0.981 RESID 65 (A): H 7.938 7.938 8.016 -0.078 RESID 66 (M): N 115.922 115.922 118.977 -3.055 RESID 66 (M): C 179.437 179.437 178.071 1.366 RESID 66 (M): CA 56.210 56.210 59.029 -2.819 RESID 66 (M): CB 29.680 29.680 32.595 -2.915 RESID 66 (M): H 8.328 8.328 8.517 -0.189 RESID 67 (Q): N 120.598 120.598 119.602 0.996 RESID 67 (Q): C 178.374 178.374 178.456 -0.082 RESID 67 (Q): CA 58.420 58.420 59.163 -0.743 RESID 67 (Q): CB 26.882 26.882 28.669 -1.788 RESID 67 (Q): H 8.174 8.174 8.152 0.022 RESID 68 (M): N 119.693 119.693 118.236 1.457 RESID 68 (M): C 179.669 179.669 179.031 0.638 RESID 68 (M): CA 58.406 58.406 57.537 0.869 RESID 68 (M): CB 31.717 31.717 32.006 -0.289 RESID 68 (M): H 7.557 7.557 7.735 -0.178 RESID 69 (L): N 123.248 123.248 120.017 3.231 RESID 69 (L): C 178.454 178.454 178.938 -0.484 RESID 69 (L): CA 58.521 58.521 58.026 0.494 RESID 69 (L): CB 40.712 40.712 41.158 -0.446 RESID 69 (L): H 8.287 8.287 8.485 -0.198 RESID 70 (K): N 119.528 119.528 120.419 -0.891 RESID 70 (K): C 178.891 178.891 178.698 0.193 RESID 70 (K): CA 59.369 59.369 60.352 -0.983 RESID 70 (K): CB 30.800 30.800 32.314 -1.514 RESID 70 (K): H 8.306 8.306 8.394 -0.088 RESID 71 (E): N 119.059 119.059 117.951 1.108 RESID 71 (E): C 179.464 179.464 179.332 0.132 RESID 71 (E): CA 59.103 59.103 59.386 -0.284 RESID 71 (E): CB 28.395 28.395 29.558 -1.163 RESID 71 (E): H 8.163 8.163 7.961 0.202 RESID 72 (T): N 117.976 117.976 117.084 0.892 RESID 72 (T): C 175.916 175.916 176.294 -0.378 RESID 72 (T): CA 66.907 66.907 66.986 -0.079 RESID 72 (T): CB 68.163 68.163 68.472 -0.309 RESID 72 (T): H 7.794 7.794 7.752 0.042 RESID 73 (I): N 122.293 122.293 121.515 0.778 RESID 73 (I): C 176.844 176.844 177.468 -0.624 RESID 73 (I): CA 65.347 65.347 64.970 0.377 RESID 73 (I): CB 37.020 37.020 37.920 -0.900 RESID 73 (I): H 8.260 8.260 8.530 -0.270 RESID 74 (N): N 116.956 116.956 117.736 -0.780 RESID 74 (N): C 178.642 178.642 177.525 1.117 RESID 74 (N): CA 55.588 55.588 56.531 -0.943 RESID 74 (N): CB 37.023 37.023 38.434 -1.411 RESID 74 (N): H 8.165 8.165 8.512 -0.347 RESID 75 (E): N 122.128 122.128 120.140 1.988 RESID 75 (E): C 179.549 179.549 178.914 0.635 RESID 75 (E): CA 58.896 58.896 59.200 -0.304 RESID 75 (E): CB 28.408 28.408 29.302 -0.894 RESID 75 (E): H 7.915 7.915 7.867 0.048 RESID 76 (E): N 120.857 120.857 119.306 1.551 RESID 76 (E): C 179.419 179.419 178.541 0.878 RESID 76 (E): CA 57.647 57.647 58.401 -0.754 RESID 76 (E): CB 26.078 26.078 28.420 -2.342 RESID 76 (E): H 8.090 8.090 8.127 -0.037 RESID 77 (A): N 124.318 124.318 121.281 3.037 RESID 77 (A): C 178.886 178.886 179.566 -0.680 RESID 77 (A): CA 54.437 54.437 54.858 -0.421 RESID 77 (A): CB 16.640 16.640 17.976 -1.336 RESID 77 (A): H 8.246 8.246 7.931 0.315 RESID 78 (A): N 119.667 119.667 120.468 -0.801 RESID 78 (A): C 181.374 181.374 179.221 2.153 RESID 78 (A): CA 54.261 54.261 55.043 -0.782 RESID 78 (A): CB 16.777 16.777 18.199 -1.422 RESID 78 (A): H 7.439 7.439 7.683 -0.244 RESID 79 (E): N 121.472 121.472 119.712 1.760 RESID 79 (E): C 178.435 178.435 178.310 0.125 RESID 79 (E): CA 58.099 58.099 58.838 -0.739 RESID 79 (E): CB 28.086 28.086 29.788 -1.702 RESID 79 (E): H 7.696 7.696 7.591 0.105 RESID 80 (W): N 121.572 121.572 121.904 -0.332 RESID 80 (W): C 179.617 179.617 178.131 1.486 RESID 80 (W): CA 61.361 61.361 60.554 0.807 RESID 80 (W): CB 28.839 28.839 29.652 -0.813 RESID 80 (W): H 8.413 8.413 8.686 -0.273 RESID 81 (D): N 120.002 120.002 118.798 1.204 RESID 81 (D): C 178.558 178.558 178.412 0.146 RESID 81 (D): CA 57.136 57.136 56.874 0.262 RESID 81 (D): CB 38.951 38.951 40.435 -1.484 RESID 81 (D): H 8.161 8.161 8.121 0.040 RESID 82 (R): N 121.010 121.010 118.511 2.499 RESID 82 (R): C 178.218 178.218 178.520 -0.302 RESID 82 (R): CA 58.773 58.773 58.608 0.164 RESID 82 (R): CB 29.605 29.605 30.274 -0.669 RESID 82 (R): H 7.766 7.766 7.402 0.364 RESID 83 (L): N 117.107 117.107 117.360 -0.253 RESID 83 (L): C 176.303 176.303 176.817 -0.514 RESID 83 (L): CA 54.728 54.728 56.469 -1.741 RESID 83 (L): CB 41.570 41.570 42.480 -0.910 RESID 83 (L): H 7.525 7.525 7.748 -0.223 RESID 84 (H): N 117.358 117.358 115.531 1.827 RESID 84 (H): CA 52.667 52.667 52.713 -0.046 RESID 84 (H): CB 26.492 26.492 28.751 -2.259 RESID 84 (H): H 7.603 7.603 7.873 -0.270 RESID 85 (P): C 177.121 177.121 176.609 0.512 RESID 85 (P): CA 62.693 62.693 62.492 0.201 RESID 85 (P): CB 30.970 30.970 32.313 -1.343 RESID 86 (V): N 121.059 121.059 123.248 -2.189 RESID 86 (V): C 176.303 176.303 175.512 0.791 RESID 86 (V): CA 61.702 61.702 63.185 -1.483 RESID 86 (V): CB 31.957 31.957 32.284 -0.327 RESID 86 (V): H 8.126 8.126 8.277 -0.151 RESID 87 (H): N 125.415 125.415 125.766 -0.351 RESID 87 (H): CA 55.425 55.425 55.053 0.372 RESID 87 (H): CB 29.192 29.192 30.597 -1.405 RESID 87 (H): H 8.746 8.746 8.499 0.247 RESID 88 (A): N 127.648 127.648 128.410 -0.762 RESID 88 (A): C 177.480 177.480 177.879 -0.399 RESID 88 (A): CA 51.855 51.855 52.569 -0.714 RESID 88 (A): CB 18.400 18.400 19.505 -1.105 RESID 88 (A): H 8.377 8.377 8.445 -0.068 RESID 89 (G): N 109.302 109.302 109.311 -0.009 RESID 89 (G): C 171.236 171.236 172.944 -1.708 RESID 89 (G): CA 43.948 43.948 44.028 -0.080 RESID 89 (G): H 7.929 7.929 8.248 -0.319 RESID 90 (P): C 176.953 176.953 176.360 0.593 RESID 90 (P): CA 62.511 62.511 62.451 0.060 RESID 90 (P): CB 31.228 31.228 32.425 -1.197 RESID 91 (I): N 122.181 122.181 122.090 0.091 RESID 91 (I): C 175.776 175.776 176.111 -0.335 RESID 91 (I): CA 59.711 59.711 59.751 -0.040 RESID 91 (I): CB 37.679 37.679 37.879 -0.200 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.569 0.177 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.175 0.990 RESID 93 (P): CA 63.580 63.580 64.473 -0.893 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.726 8.549 RESID 94 (G): C 174.269 174.269 173.883 0.386 RESID 94 (G): CA 44.895 44.895 44.940 -0.045 RESID 94 (G): H 8.610 8.610 8.149 0.461 RESID 95 (Q): N 120.052 120.052 118.501 1.551 RESID 95 (Q): C 175.195 175.195 175.150 0.045 RESID 95 (Q): CA 54.175 54.175 54.238 -0.063 RESID 95 (Q): CB 28.925 28.925 31.254 -2.329 RESID 95 (Q): H 7.785 7.785 7.895 -0.110 RESID 96 (M): N 121.572 121.572 120.480 1.092 RESID 96 (M): C 176.072 176.072 175.418 0.654 RESID 96 (M): CA 54.297 54.297 53.981 0.316 RESID 96 (M): CB 33.491 33.491 34.956 -1.465 RESID 96 (M): H 8.414 8.414 8.388 0.026 RESID 97 (R): N 123.907 123.907 126.039 -2.132 RESID 97 (R): C 174.875 174.875 175.535 -0.660 RESID 97 (R): CA 54.851 54.851 56.411 -1.560 RESID 97 (R): CB 29.102 29.102 30.789 -1.687 RESID 97 (R): H 8.664 8.664 8.477 0.187 RESID 98 (E): N 123.482 123.482 124.082 -0.600 RESID 98 (E): C 174.698 174.698 175.779 -1.081 RESID 98 (E): CA 53.830 53.830 55.245 -1.415 RESID 98 (E): CB 28.870 28.870 29.831 -0.961 RESID 98 (E): H 8.642 8.642 8.845 -0.203 RESID 99 (P): C 177.311 177.311 176.069 1.242 RESID 99 (P): CA 62.255 62.255 61.996 0.259 RESID 100 (R): N 122.208 122.208 121.371 0.837 RESID 100 (R): C 178.541 178.541 178.293 0.248 RESID 100 (R): CA 52.801 52.801 54.900 -2.099 RESID 100 (R): CB 29.642 29.642 32.639 -2.998 RESID 100 (R): H 9.697 9.697 8.558 1.139 RESID 101 (G): N 117.170 117.170 108.719 8.451 RESID 101 (G): C 176.082 176.082 176.053 0.029 RESID 101 (G): CA 48.020 48.020 47.522 0.498 RESID 101 (G): H 11.573 11.573 9.260 2.313 RESID 102 (S): N 115.094 115.094 115.588 -0.494 RESID 102 (S): C 176.937 176.937 175.910 1.027 RESID 102 (S): CA 60.434 60.434 61.263 -0.829 RESID 102 (S): CB 61.273 61.273 62.203 -0.930 RESID 102 (S): H 9.196 9.196 8.419 0.777 RESID 103 (D): N 123.328 123.328 123.746 -0.418 RESID 103 (D): C 179.792 179.792 178.109 1.683 RESID 103 (D): CA 56.436 56.436 57.105 -0.669 RESID 103 (D): CB 40.620 40.620 40.387 0.233 RESID 103 (D): H 7.310 7.310 7.346 -0.036 RESID 104 (I): N 126.102 126.102 119.025 7.077 RESID 104 (I): C 172.720 172.720 176.516 -3.796 RESID 104 (I): CA 65.307 65.307 64.010 1.297 RESID 104 (I): CB 35.733 35.733 37.440 -1.707 RESID 104 (I): H 7.372 7.372 7.456 -0.084 RESID 105 (A): N 112.554 112.554 118.247 -5.693 RESID 105 (A): C 177.247 177.247 177.571 -0.324 RESID 105 (A): CA 50.100 50.100 51.629 -1.529 RESID 105 (A): CB 17.583 17.583 19.128 -1.545 RESID 105 (A): H 6.904 6.904 7.549 -0.645 RESID 106 (G): N 102.538 102.538 106.753 -4.215 RESID 106 (G): C 173.806 173.806 175.458 -1.652 RESID 106 (G): CA 44.927 44.927 45.834 -0.908 RESID 106 (G): H 6.898 6.898 7.346 -0.448 RESID 107 (T): N 113.544 113.544 115.410 -1.866 RESID 107 (T): C 177.016 177.016 175.824 1.192 RESID 107 (T): CA 63.516 63.516 65.193 -1.677 RESID 107 (T): CB 68.163 68.163 68.885 -0.721 RESID 107 (T): H 8.163 8.163 7.837 0.326 RESID 108 (T): N 106.573 106.573 111.859 -5.286 RESID 108 (T): C 173.268 173.268 174.095 -0.827 RESID 108 (T): CA 60.605 60.605 61.589 -0.984 RESID 108 (T): CB 68.841 68.841 69.846 -1.005 RESID 108 (T): H 7.075 7.075 7.625 -0.550 RESID 109 (S): N 112.536 112.536 117.223 -4.687 RESID 109 (S): C 174.094 174.094 173.490 0.604 RESID 109 (S): CA 53.701 53.701 56.781 -3.080 RESID 109 (S): CB 65.895 65.895 65.140 0.755 RESID 109 (S): H 7.060 7.060 7.788 -0.728 RESID 110 (T): N 113.004 113.004 114.749 -1.745 RESID 110 (T): C 175.876 175.876 175.514 0.362 RESID 110 (T): CA 59.162 59.162 60.632 -1.470 RESID 110 (T): CB 70.769 70.769 70.237 0.532 RESID 110 (T): H 8.787 8.787 8.690 0.097 RESID 111 (L): N 122.967 122.967 123.132 -0.165 RESID 111 (L): C 178.174 178.174 178.240 -0.066 RESID 111 (L): CA 56.860 56.860 57.953 -1.093 RESID 111 (L): CB 39.984 39.984 41.203 -1.219 RESID 111 (L): H 8.741 8.741 8.526 0.215 RESID 112 (Q): N 116.024 116.024 116.617 -0.593 RESID 112 (Q): C 179.694 179.694 178.790 0.904 RESID 112 (Q): CA 59.104 59.104 59.179 -0.075 RESID 112 (Q): CB 26.831 26.831 27.745 -0.914 RESID 112 (Q): H 8.081 8.081 8.710 -0.629 RESID 113 (E): N 121.141 121.141 119.701 1.440 RESID 113 (E): C 177.759 177.759 179.034 -1.275 RESID 113 (E): CA 58.358 58.358 59.321 -0.962 RESID 113 (E): CB 28.283 28.283 29.049 -0.766 RESID 113 (E): H 7.593 7.593 7.669 -0.076 RESID 114 (Q): N 118.198 118.198 119.404 -1.206 RESID 114 (Q): C 178.242 178.242 178.643 -0.401 RESID 114 (Q): CA 59.583 59.583 59.478 0.104 RESID 114 (Q): CB 26.944 26.944 28.947 -2.003 RESID 114 (Q): H 7.933 7.933 8.167 -0.234 RESID 115 (I): N 118.448 118.448 120.050 -1.602 RESID 115 (I): C 179.560 179.560 178.168 1.392 RESID 115 (I): CA 65.155 65.155 64.961 0.194 RESID 115 (I): CB 37.279 37.279 37.736 -0.457 RESID 115 (I): H 8.568 8.568 8.645 -0.077 RESID 116 (G): N 111.302 111.302 108.230 3.072 RESID 116 (G): C 176.050 176.050 175.595 0.455 RESID 116 (G): CA 46.771 46.771 46.822 -0.051 RESID 116 (G): H 8.091 8.091 8.122 -0.031 RESID 117 (W): N 121.876 121.876 121.104 0.772 RESID 117 (W): C 178.942 178.942 178.198 0.744 RESID 117 (W): CA 61.621 61.621 58.813 2.808 RESID 117 (W): CB 26.857 26.857 29.491 -2.634 RESID 117 (W): H 8.199 8.199 7.832 0.367 RESID 118 (M): N 116.528 116.528 117.787 -1.259 RESID 118 (M): C 177.384 177.384 177.525 -0.141 RESID 118 (M): CA 59.275 59.275 57.814 1.461 RESID 118 (M): CB 33.959 33.959 32.530 1.429 RESID 118 (M): H 8.442 8.442 8.287 0.155 RESID 119 (T): N 105.036 105.036 111.818 -6.782 RESID 119 (T): C 173.698 173.698 174.366 -0.668 RESID 119 (T): CA 60.667 60.667 61.716 -1.049 RESID 119 (T): CB 69.513 69.513 69.471 0.042 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 121.394 2.434 RESID 120 (H): CA 56.865 56.865 56.925 -0.060 RESID 120 (H): CB 28.064 28.064 31.094 -3.030 RESID 120 (H): H 7.160 7.160 7.713 -0.553 RESID 121 (N): N 119.862 119.862 120.454 -0.592 RESID 121 (N): C 172.676 172.676 173.872 -1.196 RESID 121 (N): CA 48.832 48.832 51.264 -2.432 RESID 121 (N): CB 39.097 39.097 38.569 0.528 RESID 121 (N): H 7.310 7.310 7.595 -0.285 RESID 123 (P): C 177.534 177.534 176.312 1.222 RESID 123 (P): CA 63.741 63.741 63.289 0.452 RESID 123 (P): CB 31.775 31.775 32.226 -0.451 RESID 124 (I): N 122.925 122.925 122.232 0.693 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.189 0.541 RESID 124 (I): CB 37.233 37.233 38.383 -1.150 RESID 124 (I): H 8.174 8.174 8.567 -0.393 RESID 125 (P): C 176.868 176.868 177.482 -0.614 RESID 125 (P): CA 62.385 62.385 61.954 0.431 RESID 125 (P): CB 27.782 27.782 29.823 -2.041 RESID 126 (V): N 116.272 116.272 118.896 -2.624 RESID 126 (V): C 176.584 176.584 177.089 -0.505 RESID 126 (V): CA 65.369 65.369 65.949 -0.580 RESID 126 (V): CB 29.835 29.835 30.812 -0.977 RESID 126 (V): H 8.968 8.968 8.132 0.836 RESID 127 (G): N 106.453 106.453 108.253 -1.800 RESID 127 (G): C 174.703 174.703 175.603 -0.900 RESID 127 (G): CA 46.759 46.759 47.303 -0.544 RESID 127 (G): H 7.649 7.649 8.322 -0.673 RESID 128 (E): N 121.659 121.659 121.877 -0.218 RESID 128 (E): C 179.564 179.564 178.786 0.778 RESID 128 (E): CA 57.803 57.803 59.178 -1.375 RESID 128 (E): CB 28.427 28.427 29.405 -0.978 RESID 128 (E): H 7.491 7.491 7.463 0.028 RESID 129 (I): N 121.519 121.519 119.940 1.579 RESID 129 (I): C 176.160 176.160 177.513 -1.353 RESID 129 (I): CA 64.796 64.796 63.287 1.509 RESID 129 (I): CB 37.048 37.048 36.434 0.614 RESID 129 (I): H 7.994 7.994 8.038 -0.044 RESID 130 (Y): N 117.160 117.160 120.076 -2.916 RESID 130 (Y): C 178.253 178.253 177.341 0.912 RESID 130 (Y): CA 55.169 55.169 60.256 -5.087 RESID 130 (Y): CB 35.832 35.832 37.781 -1.949 RESID 130 (Y): H 7.161 7.161 7.692 -0.531 RESID 131 (K): N 116.788 116.788 119.268 -2.480 RESID 131 (K): C 177.725 177.725 178.894 -1.169 RESID 131 (K): CA 59.987 59.987 59.739 0.249 RESID 131 (K): CB 31.065 31.065 32.136 -1.071 RESID 131 (K): H 7.892 7.892 7.782 0.110 RESID 132 (R): N 118.026 118.026 118.780 -0.754 RESID 132 (R): C 179.174 179.174 178.975 0.199 RESID 132 (R): CA 59.443 59.443 59.313 0.130 RESID 132 (R): CB 28.352 28.352 29.639 -1.287 RESID 132 (R): H 7.443 7.443 7.836 -0.393 RESID 133 (W): N 122.221 122.221 119.551 2.670 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.964 57.964 58.976 -1.012 RESID 133 (W): CB 28.473 28.473 28.289 0.184 RESID 133 (W): H 7.838 7.838 7.583 0.255 RESID 134 (I): N 119.651 119.651 120.012 -0.361 RESID 134 (I): C 178.206 178.206 178.275 -0.069 RESID 134 (I): CA 64.967 64.967 65.795 -0.828 RESID 134 (I): CB 36.899 36.899 37.471 -0.572 RESID 134 (I): H 8.356 8.356 7.916 0.440 RESID 135 (I): N 121.563 121.563 120.218 1.345 RESID 135 (I): C 178.458 178.458 178.068 0.390 RESID 135 (I): CA 65.746 65.746 65.540 0.207 RESID 135 (I): CB 36.587 36.587 37.651 -1.064 RESID 135 (I): H 8.721 8.721 8.103 0.618 RESID 136 (L): N 122.910 122.910 120.260 2.650 RESID 136 (L): C 180.667 180.667 179.262 1.405 RESID 136 (L): CA 58.362 58.362 58.775 -0.413 RESID 136 (L): CB 40.278 40.278 41.136 -0.858 RESID 136 (L): H 8.195 8.195 8.258 -0.063 RESID 137 (G): N 108.300 108.300 107.309 0.991 RESID 137 (G): C 175.559 175.559 176.273 -0.714 RESID 137 (G): CA 47.114 47.114 47.092 0.022 RESID 137 (G): H 8.104 8.104 8.079 0.025 RESID 138 (L): N 123.101 123.101 123.370 -0.269 RESID 138 (L): C 178.850 178.850 178.451 0.399 RESID 138 (L): CA 57.568 57.568 57.026 0.542 RESID 138 (L): CB 40.986 40.986 40.941 0.045 RESID 138 (L): H 9.333 9.333 8.275 1.058 RESID 139 (N): N 117.852 117.852 117.971 -0.119 RESID 139 (N): C 177.742 177.742 177.641 0.101 RESID 139 (N): CA 56.533 56.533 56.450 0.083 RESID 139 (N): CB 38.540 38.540 38.189 0.351 RESID 139 (N): H 8.600 8.600 8.324 0.276 RESID 140 (K): N 119.693 119.693 120.557 -0.864 RESID 140 (K): C 178.941 178.941 179.109 -0.168 RESID 140 (K): CA 59.532 59.532 59.395 0.138 RESID 140 (K): CB 31.590 31.590 32.374 -0.784 RESID 140 (K): H 7.498 7.498 7.540 -0.042 RESID 141 (I): N 120.496 120.496 119.688 0.808 RESID 141 (I): C 178.242 178.242 177.812 0.430 RESID 141 (I): CA 64.715 64.715 65.278 -0.563 RESID 141 (I): CB 37.361 37.361 38.075 -0.714 RESID 141 (I): H 7.830 7.830 7.885 -0.055 RESID 142 (V): N 118.907 118.907 118.993 -0.086 RESID 142 (V): C 178.837 178.837 177.672 1.165 RESID 142 (V): CA 65.073 65.073 65.538 -0.465 RESID 142 (V): CB 30.815 30.815 31.326 -0.511 RESID 142 (V): H 8.405 8.405 8.266 0.139 RESID 143 (R): N 118.053 118.053 119.099 -1.046 RESID 143 (R): C 177.905 177.905 178.484 -0.579 RESID 143 (R): CA 57.985 57.985 58.299 -0.314 RESID 143 (R): CB 29.022 29.022 29.764 -0.742 RESID 143 (R): H 7.497 7.497 8.018 -0.521 RESID 144 (M): N 117.938 117.938 118.360 -0.422 RESID 144 (M): C 177.038 177.038 177.111 -0.073 RESID 144 (M): CA 57.002 57.002 56.576 0.426 RESID 144 (M): CB 31.937 31.937 32.249 -0.312 RESID 144 (M): H 7.794 7.794 7.740 0.054 RESID 145 (Y): N 117.996 117.996 117.492 0.504 RESID 145 (Y): C 175.823 175.823 175.540 0.283 RESID 145 (Y): CA 58.392 58.392 60.458 -2.066 RESID 145 (Y): CB 38.055 38.055 38.112 -0.057 RESID 145 (Y): H 7.957 7.957 7.885 0.072 RESID 146 (S): N 117.703 117.703 112.892 4.811 RESID 146 (S): CA 55.843 55.843 54.562 1.281 RESID 146 (S): CB 62.819 62.819 63.748 -0.929 RESID 146 (S): H 7.816 7.816 7.885 -0.069 RESID 147 (P): C 177.307 177.307 176.015 1.292 RESID 147 (P): CA 62.982 62.982 63.658 -0.677 RESID 147 (P): CB 31.105 31.105 32.899 -1.794 RESID 148 (T): N 114.189 114.189 107.008 7.181 RESID 148 (T): C 174.384 174.384 174.126 0.258 RESID 148 (T): CA 61.754 61.754 59.721 2.033 RESID 148 (T): CB 69.126 69.126 71.605 -2.479 RESID 148 (T): H 8.243 8.243 7.390 0.853 RESID 149 (S): N 118.039 118.039 116.350 1.689 RESID 149 (S): C 176.049 176.049 175.719 0.330 RESID 149 (S): CA 57.084 57.084 59.268 -2.184 RESID 149 (S): CB 63.773 63.773 64.058 -0.285 RESID 149 (S): H 8.209 8.209 8.670 -0.461 RESID 150 (I): N 123.218 123.218 123.787 -0.569 RESID 150 (I): C 175.838 175.838 176.961 -1.123 RESID 150 (I): CA 61.409 61.409 62.029 -0.620 RESID 150 (I): CB 37.304 37.304 37.714 -0.409 RESID 150 (I): H 8.462 8.462 8.020 0.442 RESID 151 (L): N 120.025 120.025 117.901 2.124 RESID 151 (L): C 177.716 177.716 177.910 -0.194 RESID 151 (L): CA 56.064 56.064 56.683 -0.619 RESID 151 (L): CB 40.557 40.557 41.451 -0.894 RESID 151 (L): H 7.571 7.571 7.931 -0.360 RESID 152 (D): N 116.908 116.908 116.848 0.060 RESID 152 (D): C 175.895 175.895 175.840 0.055 RESID 152 (D): CA 53.746 53.746 53.536 0.210 RESID 152 (D): CB 41.286 41.286 41.960 -0.674 RESID 152 (D): H 7.630 7.630 7.740 -0.110 RESID 153 (I): N 122.319 122.319 123.190 -0.871 RESID 153 (I): C 173.853 173.853 174.809 -0.956 RESID 153 (I): CA 59.638 59.638 61.003 -1.365 RESID 153 (I): CB 34.747 34.747 36.367 -1.620 RESID 153 (I): H 7.403 7.403 7.391 0.012 RESID 154 (R): N 124.387 124.387 126.295 -1.908 RESID 154 (R): C 175.827 175.827 175.160 0.667 RESID 154 (R): CA 53.765 53.765 53.727 0.038 RESID 154 (R): CB 31.680 31.680 32.542 -0.862 RESID 154 (R): H 8.139 8.139 7.841 0.298 RESID 155 (Q): N 127.249 127.249 125.351 1.898 RESID 155 (Q): C 177.138 177.138 176.289 0.849 RESID 155 (Q): CA 55.402 55.402 56.168 -0.766 RESID 155 (Q): CB 26.369 26.369 29.023 -2.654 RESID 155 (Q): H 7.672 7.672 7.673 -0.001 RESID 156 (G): N 116.938 116.938 113.582 3.356 RESID 156 (G): C 173.487 173.487 174.874 -1.387 RESID 156 (G): CA 44.636 44.636 43.377 1.259 RESID 156 (G): H 9.758 9.758 8.953 0.805 RESID 157 (P): C 177.032 177.032 176.945 0.087 RESID 157 (P): CA 65.230 65.230 64.661 0.569 RESID 157 (P): CB 29.734 29.734 31.958 -2.224 RESID 158 (K): N 115.461 115.461 115.480 -0.019 RESID 158 (K): C 175.647 175.647 175.786 -0.139 RESID 158 (K): CA 53.583 53.583 54.894 -1.311 RESID 158 (K): CB 31.253 31.253 32.476 -1.223 RESID 158 (K): H 8.450 8.450 8.130 0.320 RESID 159 (E): N 126.095 126.095 122.740 3.355 RESID 159 (E): C 174.613 174.613 174.763 -0.150 RESID 159 (E): CA 53.043 53.043 53.569 -0.526 RESID 159 (E): CB 30.960 30.960 30.268 0.692 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 176.971 0.594 RESID 160 (P): CA 62.981 62.981 63.210 -0.229 RESID 160 (P): CB 31.564 31.564 32.138 -0.574 RESID 161 (F): N 128.287 128.287 124.471 3.816 RESID 161 (F): C 176.802 176.802 177.097 -0.295 RESID 161 (F): CA 62.535 62.535 61.778 0.757 RESID 161 (F): CB 38.448 38.448 39.792 -1.344 RESID 161 (F): H 9.394 9.394 9.106 0.288 RESID 162 (R): N 116.012 116.012 117.074 -1.062 RESID 162 (R): C 177.306 177.306 177.342 -0.036 RESID 162 (R): CA 59.309 59.309 59.026 0.283 RESID 162 (R): CB 28.973 28.973 29.028 -0.055 RESID 162 (R): H 8.971 8.971 8.307 0.664 RESID 163 (D): N 119.311 119.311 120.578 -1.267 RESID 163 (D): C 178.200 178.200 177.589 0.611 RESID 163 (D): CA 56.674 56.674 56.653 0.021 RESID 163 (D): CB 39.404 39.404 40.892 -1.488 RESID 163 (D): H 6.904 6.904 7.745 -0.841 RESID 164 (Y): N 124.751 124.751 121.838 2.913 RESID 164 (Y): C 175.827 175.827 177.636 -1.809 RESID 164 (Y): CA 59.022 59.022 60.916 -1.894 RESID 164 (Y): CB 37.334 37.334 38.231 -0.897 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.950 1.501 RESID 165 (V): C 177.809 177.809 177.871 -0.062 RESID 165 (V): CA 65.890 65.890 66.821 -0.931 RESID 165 (V): CB 30.516 30.516 31.055 -0.539 RESID 165 (V): H 8.199 8.199 8.021 0.178 RESID 166 (D): N 117.911 117.911 119.652 -1.741 RESID 166 (D): C 178.810 178.810 178.734 0.076 RESID 166 (D): CA 57.211 57.211 57.377 -0.166 RESID 166 (D): CB 40.419 40.419 40.112 0.307 RESID 166 (D): H 7.436 7.436 7.787 -0.351 RESID 167 (R): N 119.417 119.417 120.355 -0.938 RESID 167 (R): C 178.956 178.956 178.249 0.707 RESID 167 (R): CA 59.500 59.500 58.579 0.921 RESID 167 (R): CB 29.748 29.748 29.661 0.087 RESID 167 (R): H 7.846 7.846 7.970 -0.124 RESID 168 (F): N 124.802 124.802 120.502 4.300 RESID 168 (F): C 177.173 177.173 177.002 0.171 RESID 168 (F): CA 61.738 61.738 62.195 -0.457 RESID 168 (F): CB 38.397 38.397 38.789 -0.392 RESID 168 (F): H 8.937 8.937 8.499 0.438 RESID 169 (Y): N 116.773 116.773 120.150 -3.377 RESID 169 (Y): C 178.933 178.933 177.484 1.449 RESID 169 (Y): CA 62.795 62.795 62.068 0.727 RESID 169 (Y): CB 36.463 36.463 38.498 -2.035 RESID 169 (Y): H 8.588 8.588 8.820 -0.232 RESID 170 (K): N 121.137 121.137 119.531 1.606 RESID 170 (K): C 179.460 179.460 178.998 0.462 RESID 170 (K): CA 59.469 59.469 59.987 -0.518 RESID 170 (K): CB 31.416 31.416 32.293 -0.877 RESID 170 (K): H 8.188 8.188 8.394 -0.206 RESID 171 (T): N 117.164 117.164 116.765 0.399 RESID 171 (T): C 175.757 175.757 176.067 -0.310 RESID 171 (T): CA 65.985 65.985 66.630 -0.645 RESID 171 (T): CB 67.866 67.866 68.859 -0.993 RESID 171 (T): H 7.593 7.593 7.876 -0.283 RESID 172 (L): N 122.652 122.652 121.605 1.047 RESID 172 (L): C 178.272 178.272 178.306 -0.034 RESID 172 (L): CA 57.093 57.093 57.492 -0.399 RESID 172 (L): CB 41.061 41.061 41.688 -0.627 RESID 172 (L): H 7.822 7.822 7.941 -0.119 RESID 173 (R): N 116.836 116.836 119.096 -2.260 RESID 173 (R): C 177.861 177.861 177.877 -0.016 RESID 173 (R): CA 57.454 57.454 57.975 -0.521 RESID 173 (R): CB 28.836 28.836 29.503 -0.667 RESID 173 (R): H 7.868 7.868 7.915 -0.047 RESID 174 (A): N 122.072 122.072 120.282 1.790 RESID 174 (A): C 178.754 178.754 177.289 1.465 RESID 174 (A): CA 53.140 53.140 52.210 0.930 RESID 174 (A): CB 17.696 17.696 18.920 -1.224 RESID 174 (A): H 7.502 7.502 7.359 0.143 RESID 175 (E): N 118.608 118.608 119.475 -0.867 RESID 175 (E): CA 56.862 56.862 55.517 1.345 RESID 175 (E): CB 29.061 29.061 30.556 -1.495 RESID 175 (E): H 7.891 7.891 7.349 0.542 RESID 176 (Q): C 176.010 176.010 174.346 1.664 RESID 176 (Q): CA 55.871 55.871 54.861 1.010 RESID 176 (Q): CB 27.612 27.612 27.175 0.437 RESID 177 (A): N 123.211 123.211 124.253 -1.042 RESID 177 (A): C 177.935 177.935 175.956 1.979 RESID 177 (A): CA 52.492 52.492 51.186 1.306 RESID 177 (A): CB 18.267 18.267 20.986 -2.719 RESID 177 (A): H 7.910 7.910 7.608 0.302 RESID 178 (S): N 114.405 114.405 114.549 -0.144 RESID 178 (S): C 174.829 174.829 176.564 -1.735 RESID 178 (S): CA 57.818 57.818 57.236 0.583 RESID 178 (S): CB 63.324 63.324 64.260 -0.936 RESID 178 (S): H 8.050 8.050 8.429 -0.379 RESID 179 (Q): N 121.601 121.601 122.837 -1.236 RESID 179 (Q): CA 56.477 56.477 58.724 -2.247 RESID 179 (Q): CB 28.612 28.612 28.561 0.051 RESID 179 (Q): H 8.387 8.387 8.831 -0.444 RESID 182 (K): C 177.038 177.038 178.876 -1.838 RESID 183 (N): N 119.440 119.440 119.013 0.427 RESID 183 (N): C 175.535 175.535 177.392 -1.857 RESID 183 (N): CA 53.510 53.510 56.715 -3.205 RESID 183 (N): CB 38.063 38.063 38.250 -0.187 RESID 183 (N): H 8.361 8.361 8.362 -0.001 RESID 184 (A): N 123.874 123.874 122.560 1.314 RESID 184 (A): C 178.395 178.395 179.251 -0.856 RESID 184 (A): CA 53.252 53.252 54.840 -1.588 RESID 184 (A): CB 18.013 18.013 18.320 -0.307 RESID 184 (A): H 8.113 8.113 7.670 0.443 RESID 185 (A): N 122.374 122.374 121.330 1.044 RESID 185 (A): C 179.011 179.011 179.397 -0.386 RESID 185 (A): CA 52.991 52.991 55.392 -2.401 RESID 185 (A): CB 17.509 17.509 18.425 -0.916 RESID 185 (A): H 8.228 8.228 7.911 0.317 RESID 186 (T): N 114.868 114.868 113.419 1.449 RESID 186 (T): C 175.524 175.524 176.327 -0.803 RESID 186 (T): CA 64.805 64.805 67.025 -2.220 RESID 186 (T): CB 68.599 68.599 69.016 -0.417 RESID 186 (T): H 8.065 8.065 8.001 0.064 RESID 187 (E): N 120.429 120.429 118.216 2.213 RESID 187 (E): C 177.966 177.966 177.564 0.402 RESID 187 (E): CA 59.121 59.121 58.694 0.427 RESID 187 (E): CB 28.388 28.388 29.892 -1.504 RESID 187 (E): H 8.501 8.501 8.227 0.274 RESID 188 (T): N 113.138 113.138 113.044 0.094 RESID 188 (T): C 176.432 176.432 175.625 0.807 RESID 188 (T): CA 64.518 64.518 63.418 1.100 RESID 188 (T): CB 68.412 68.412 70.345 -1.933 RESID 188 (T): H 7.655 7.655 8.062 -0.407 RESID 189 (L): N 123.675 123.675 124.662 -0.987 RESID 189 (L): C 177.464 177.464 179.084 -1.620 RESID 189 (L): CA 57.020 57.020 58.150 -1.130 RESID 189 (L): CB 41.061 41.061 41.190 -0.129 RESID 189 (L): H 7.774 7.774 7.998 -0.224 RESID 190 (L): N 119.986 119.986 120.847 -0.861 RESID 190 (L): C 180.380 180.380 178.004 2.376 RESID 190 (L): CA 57.020 57.020 57.788 -0.768 RESID 190 (L): CB 40.622 40.622 41.178 -0.556 RESID 190 (L): H 7.555 7.555 7.712 -0.157 RESID 191 (V): N 117.204 117.204 115.519 1.685 RESID 191 (V): C 177.419 177.419 178.707 -1.288 RESID 191 (V): CA 65.633 65.633 65.945 -0.312 RESID 191 (V): CB 30.956 30.956 31.722 -0.766 RESID 191 (V): H 7.362 7.362 7.437 -0.075 RESID 192 (Q): N 117.410 117.410 119.661 -2.251 RESID 192 (Q): C 177.688 177.688 177.122 0.566 RESID 192 (Q): CA 58.390 58.390 59.042 -0.652 RESID 192 (Q): CB 27.993 27.993 28.927 -0.934 RESID 192 (Q): H 7.833 7.833 8.432 -0.599 RESID 193 (N): N 115.828 115.828 115.184 0.644 RESID 193 (N): C 174.885 174.885 173.963 0.922 RESID 193 (N): CA 52.412 52.412 52.977 -0.566 RESID 193 (N): CB 37.762 37.762 39.346 -1.584 RESID 193 (N): H 7.754 7.754 8.375 -0.621 RESID 194 (A): N 124.973 124.973 122.709 2.264 RESID 194 (A): C 175.707 175.707 176.120 -0.413 RESID 194 (A): CA 51.299 51.299 51.989 -0.690 RESID 194 (A): CB 17.899 17.899 19.645 -1.746 RESID 194 (A): H 7.223 7.223 7.527 -0.304 RESID 195 (N): N 119.681 119.681 117.759 1.922 RESID 195 (N): C 172.979 172.979 175.292 -2.313 RESID 195 (N): CA 50.977 50.977 51.728 -0.751 RESID 195 (N): CB 34.826 34.826 37.260 -2.434 RESID 195 (N): H 8.998 8.998 8.253 0.745 RESID 196 (P): C 178.957 178.957 178.127 0.830 RESID 196 (P): CA 66.313 66.313 66.258 0.055 RESID 196 (P): CB 31.188 31.188 31.772 -0.584 RESID 197 (D): N 115.972 115.972 116.899 -0.927 RESID 197 (D): C 179.114 179.114 178.622 0.492 RESID 197 (D): CA 56.882 56.882 56.579 0.303 RESID 197 (D): CB 40.323 40.323 40.366 -0.043 RESID 197 (D): H 7.626 7.626 8.616 -0.990 RESID 198 (C): N 116.920 116.920 119.853 -2.933 RESID 198 (C): C 176.548 176.548 176.082 0.466 RESID 198 (C): CA 63.112 63.112 61.736 1.376 RESID 198 (C): CB 27.065 27.065 28.291 -1.226 RESID 198 (C): H 8.484 8.484 9.135 -0.651 RESID 199 (K): N 122.047 122.047 120.842 1.205 RESID 199 (K): C 178.115 178.115 178.454 -0.339 RESID 199 (K): CA 60.964 60.964 60.078 0.886 RESID 199 (K): CB 31.374 31.374 32.306 -0.932 RESID 199 (K): H 9.403 9.403 8.545 0.858 RESID 200 (T): N 113.368 113.368 112.724 0.644 RESID 200 (T): C 176.421 176.421 176.542 -0.121 RESID 200 (T): CA 66.219 66.219 65.774 0.445 RESID 200 (T): CB 68.305 68.305 68.421 -0.116 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.370 -1.198 RESID 202 (L): C 180.658 180.658 178.943 1.715 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.428 -0.441 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.585 0.779 RESID 203 (K): C 178.347 178.347 177.098 1.249 RESID 203 (K): CA 58.297 58.297 57.950 0.347 RESID 203 (K): CB 30.704 30.704 32.541 -1.837 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.311 -0.802 RESID 204 (A): C 178.811 178.811 177.566 1.245 RESID 204 (A): CA 52.929 52.929 51.724 1.204 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.395 -0.319 RESID 205 (L): N 118.566 118.566 120.933 -2.367 RESID 205 (L): C 178.468 178.468 177.599 0.869 RESID 205 (L): CA 55.890 55.890 54.780 1.110 RESID 205 (L): CB 41.396 41.396 43.089 -1.693 RESID 205 (L): H 7.325 7.325 7.194 0.131 RESID 206 (G): N 104.977 104.977 107.975 -2.998 RESID 206 (G): C 171.732 171.732 174.769 -3.037 RESID 206 (G): CA 43.912 43.912 44.475 -0.563 RESID 206 (G): H 7.392 7.392 8.374 -0.982 RESID 207 (P): C 178.103 178.103 177.602 0.501 RESID 207 (P): CA 63.017 63.017 63.916 -0.899 RESID 207 (P): CB 30.945 30.945 32.100 -1.155 RESID 208 (G): N 109.990 109.990 106.988 3.002 RESID 208 (G): C 174.548 174.548 173.568 0.980 RESID 208 (G): CA 44.911 44.911 44.440 0.471 RESID 208 (G): H 8.660 8.660 8.288 0.372 RESID 209 (A): N 123.671 123.671 125.362 -1.691 RESID 209 (A): C 177.737 177.737 177.379 0.358 RESID 209 (A): CA 52.003 52.003 52.046 -0.043 RESID 209 (A): CB 18.649 18.649 19.475 -0.826 RESID 209 (A): H 7.060 7.060 7.861 -0.801 RESID 210 (T): N 113.573 113.573 114.351 -0.778 RESID 210 (T): C 175.876 175.876 175.827 0.049 RESID 210 (T): CA 59.969 59.969 61.398 -1.429 RESID 210 (T): CB 70.921 70.921 70.313 0.608 RESID 210 (T): H 8.509 8.509 8.084 0.425 RESID 211 (L): N 122.818 122.818 124.573 -1.755 RESID 211 (L): C 179.156 179.156 178.550 0.606 RESID 211 (L): CA 57.717 57.717 58.486 -0.769 RESID 211 (L): CB 40.094 40.094 41.735 -1.641 RESID 211 (L): H 8.808 8.808 8.715 0.093 RESID 212 (E): N 117.954 117.954 118.767 -0.813 RESID 212 (E): C 179.562 179.562 178.720 0.842 RESID 212 (E): CA 59.912 59.912 59.852 0.059 RESID 212 (E): CB 28.175 28.175 29.325 -1.150 RESID 212 (E): H 8.486 8.486 8.829 -0.343 RESID 213 (E): N 120.923 120.923 119.287 1.636 RESID 213 (E): C 180.145 180.145 179.129 1.016 RESID 213 (E): CA 59.008 59.008 59.291 -0.283 RESID 213 (E): CB 28.702 28.702 29.606 -0.904 RESID 213 (E): H 7.686 7.686 7.584 0.102 RESID 214 (M): N 120.367 120.367 119.090 1.277 RESID 214 (M): C 177.479 177.479 178.373 -0.894 RESID 214 (M): CA 59.799 59.799 59.775 0.024 RESID 214 (M): CB 32.189 32.189 32.666 -0.477 RESID 214 (M): H 8.438 8.438 8.428 0.010 RESID 215 (M): N 117.265 117.265 119.266 -2.001 RESID 215 (M): C 179.727 179.727 178.137 1.590 RESID 215 (M): CA 58.940 58.940 58.761 0.179 RESID 215 (M): CB 31.807 31.807 32.078 -0.271 RESID 215 (M): H 8.680 8.680 8.421 0.259 RESID 216 (T): N 117.065 117.065 115.501 1.564 RESID 216 (T): C 176.723 176.723 177.173 -0.450 RESID 216 (T): CA 66.075 66.075 66.643 -0.568 RESID 216 (T): CB 68.120 68.120 68.439 -0.319 RESID 216 (T): H 8.238 8.238 7.969 0.269 RESID 217 (A): N 123.284 123.284 124.528 -1.244 RESID 217 (A): C 179.598 179.598 178.484 1.114 RESID 217 (A): CA 54.428 54.428 54.508 -0.080 RESID 217 (A): CB 18.026 18.026 18.475 -0.449 RESID 217 (A): H 7.900 7.900 8.105 -0.205 RESID 218 (C): N 111.318 111.318 116.331 -5.013 RESID 218 (C): C 175.569 175.569 173.918 1.651 RESID 218 (C): CA 59.945 59.945 58.452 1.494 RESID 218 (C): CB 27.627 27.627 28.271 -0.644 RESID 218 (C): H 7.318 7.318 7.680 -0.362 RESID 219 (Q): N 122.549 122.549 121.389 1.160 RESID 219 (Q): C 176.515 176.515 176.303 0.212 RESID 219 (Q): CA 57.863 57.863 57.272 0.591 RESID 219 (Q): CB 27.685 27.685 28.933 -1.248 RESID 219 (Q): H 7.437 7.437 7.389 0.048 RESID 220 (G): N 110.115 110.115 113.866 -3.751 RESID 220 (G): C 174.546 174.546 174.033 0.513 RESID 220 (G): CA 44.931 44.931 45.430 -0.499 RESID 220 (G): H 8.555 8.555 8.692 -0.137 N HA C CA CB H RESID 3 (V): -0.282 ----- -0.393 -1.849 -2.215 -0.178 RESID 4 (Q): 1.009 ----- 1.413 0.383 -0.298 -0.158 RESID 5 (N): 3.668 ----- 0.032 -2.680 -0.966 -0.037 RESID 6 (L): -3.504 ----- 1.338 -0.230 -1.535 -0.444 RESID 7 (Q): -1.607 ----- -0.087 0.337 -0.347 -0.441 RESID 8 (G): 0.770 ----- 0.025 -0.028 ----- 0.475 RESID 9 (Q): 1.013 ----- -0.477 -1.126 -0.513 -0.261 RESID 10 (M): -1.391 ----- -0.637 -0.206 -0.760 -0.187 RESID 11 (V): 3.492 ----- -0.021 0.978 -0.194 0.033 RESID 12 (H): 2.753 ----- ----- 2.722 1.383 0.599 RESID 13 (Q): 2.147 ----- -0.935 -0.539 1.205 -0.306 RESID 14 (A): -1.770 ----- 0.507 -0.530 -1.641 -0.258 RESID 15 (I): 0.594 ----- -0.882 -0.076 -1.281 -0.311 RESID 16 (S): -1.058 ----- 0.253 -1.097 0.177 -0.166 RESID 17 (P): ----- ----- 0.542 -0.452 -0.805 ----- RESID 18 (R): -0.481 ----- 0.621 -0.195 -0.204 -0.762 RESID 19 (T): 1.657 ----- -0.658 -1.132 -0.653 0.291 RESID 20 (L): -1.749 ----- 0.251 -0.499 -1.386 -0.551 RESID 21 (N): -1.310 ----- -0.127 -0.283 -0.502 0.171 RESID 22 (A): -0.890 ----- ----- -0.767 -0.727 -0.250 RESID 23 (W): ----- ----- -2.078 -1.829 -0.657 ----- RESID 24 (V): -1.483 ----- 0.776 1.388 -0.612 0.049 RESID 25 (K): -2.635 ----- 0.017 -0.925 -1.563 0.130 RESID 26 (V): ----- ----- -0.564 -1.111 ----- ----- RESID 27 (V): 1.385 ----- 0.933 -0.826 -0.871 -0.166 RESID 28 (E): 1.248 ----- -0.767 -0.383 -0.441 0.611 RESID 29 (E): -2.349 ----- -0.101 0.061 -0.198 -0.027 RESID 30 (K): -4.104 ----- 0.741 1.123 1.224 0.040 RESID 31 (A): 0.336 ----- -2.617 -1.743 -1.818 0.537 RESID 32 (F): -2.925 ----- 0.195 1.668 -1.389 -0.761 RESID 33 (S): -2.850 ----- -1.263 0.312 -1.444 -0.422 RESID 34 (P): ----- ----- 0.581 0.617 -0.834 ----- RESID 35 (E): -1.447 ----- -1.309 -0.439 -0.081 0.689 RESID 36 (V): -2.673 ----- -0.921 -1.449 -0.974 0.236 RESID 37 (I): -0.861 ----- 0.419 0.180 -1.514 -0.078 RESID 38 (P): ----- ----- 1.151 -0.964 -1.936 ----- RESID 39 (M): -0.172 ----- -1.007 0.258 -0.557 -0.497 RESID 40 (F): 0.010 ----- 1.662 -0.177 -1.177 -0.208 RESID 41 (S): -0.717 ----- -0.455 0.697 ----- 0.241 RESID 42 (A): -1.618 ----- 0.239 -0.172 -1.392 0.207 RESID 44 (S): -0.840 ----- 1.338 -0.801 -0.150 -0.250 RESID 45 (E): 3.604 ----- 1.176 -0.113 -1.601 0.035 RESID 46 (G): 4.070 ----- 0.269 0.434 ----- 0.758 RESID 47 (A): -4.309 ----- 1.206 0.712 -0.042 -0.028 RESID 48 (T): -6.369 ----- 0.111 -0.145 0.257 0.661 RESID 49 (P): ----- ----- -1.560 0.480 -1.827 ----- RESID 50 (Q): -0.861 ----- 1.112 0.715 0.052 0.380 RESID 51 (D): 0.310 ----- -0.832 -0.043 0.206 0.289 RESID 52 (L): 0.619 ----- 0.149 -0.397 -2.249 -0.262 RESID 53 (N): 0.748 ----- 0.731 -0.581 -2.185 0.201 RESID 54 (T): 2.090 ----- 0.538 -0.105 -1.024 0.302 RESID 55 (M): 1.066 ----- 0.610 1.881 0.323 0.015 RESID 56 (L): 1.161 ----- -0.628 0.240 -1.212 0.485 RESID 57 (N): -1.306 ----- -0.781 -1.185 -0.866 -0.230 RESID 58 (T): -3.641 ----- -0.810 -2.137 -0.307 -0.292 RESID 59 (V): 4.865 ----- -0.548 2.082 -0.456 -0.292 RESID 60 (G): 2.290 ----- -0.739 -2.391 ----- 0.711 RESID 61 (G): 1.047 ----- -1.409 -0.910 ----- -0.050 RESID 62 (H): -3.781 ----- ----- -0.226 0.462 0.642 RESID 63 (Q): -4.256 ----- 1.650 0.752 -1.162 0.328 RESID 64 (A): -1.482 ----- 1.578 -0.191 -1.140 0.170 RESID 65 (A): 1.576 ----- 0.237 -0.462 -0.981 -0.078 RESID 66 (M): -3.055 ----- 1.366 -2.819 -2.915 -0.189 RESID 67 (Q): 0.996 ----- -0.082 -0.743 -1.788 0.022 RESID 68 (M): 1.457 ----- 0.638 0.869 -0.289 -0.178 RESID 69 (L): 3.231 ----- -0.484 0.494 -0.446 -0.198 RESID 70 (K): -0.891 ----- 0.193 -0.983 -1.514 -0.088 RESID 71 (E): 1.108 ----- 0.132 -0.284 -1.163 0.202 RESID 72 (T): 0.892 ----- -0.378 -0.079 -0.309 0.042 RESID 73 (I): 0.778 ----- -0.624 0.377 -0.900 -0.270 RESID 74 (N): -0.780 ----- 1.117 -0.943 -1.411 -0.347 RESID 75 (E): 1.988 ----- 0.635 -0.304 -0.894 0.048 RESID 76 (E): 1.551 ----- 0.878 -0.754 -2.342 -0.037 RESID 77 (A): 3.037 ----- -0.680 -0.421 -1.336 0.315 RESID 78 (A): -0.801 ----- 2.153 -0.782 -1.422 -0.244 RESID 79 (E): 1.760 ----- 0.125 -0.739 -1.702 0.105 RESID 80 (W): -0.332 ----- 1.486 0.807 -0.813 -0.273 RESID 81 (D): 1.204 ----- 0.146 0.262 -1.484 0.040 RESID 82 (R): 2.499 ----- -0.302 0.164 -0.669 0.364 RESID 83 (L): -0.253 ----- -0.514 -1.741 -0.910 -0.223 RESID 84 (H): 1.827 ----- ----- -0.046 -2.259 -0.270 RESID 85 (P): ----- ----- 0.512 0.201 -1.343 ----- RESID 86 (V): -2.189 ----- 0.791 -1.483 -0.327 -0.151 RESID 87 (H): -0.351 ----- ----- 0.372 -1.405 0.247 RESID 88 (A): -0.762 ----- -0.399 -0.714 -1.105 -0.068 RESID 89 (G): -0.009 ----- -1.708 -0.080 ----- -0.319 RESID 90 (P): ----- ----- 0.593 0.060 -1.197 ----- RESID 91 (I): 0.091 ----- -0.335 -0.040 -0.200 0.040 RESID 92 (A): 0.177 ----- -1.899 -0.863 -1.450 -0.103 RESID 93 (P): ----- ----- 0.990 -0.893 -1.247 ----- RESID 94 (G): 8.549 ----- 0.386 -0.045 ----- 0.461 RESID 95 (Q): 1.551 ----- 0.045 -0.063 -2.329 -0.110 RESID 96 (M): 1.092 ----- 0.654 0.316 -1.465 0.026 RESID 97 (R): -2.132 ----- -0.660 -1.560 -1.687 0.187 RESID 98 (E): -0.600 ----- -1.081 -1.415 -0.961 -0.203 RESID 99 (P): ----- ----- 1.242 0.259 ----- ----- RESID 100 (R): 0.837 ----- 0.248 -2.099 -2.998 1.139 RESID 101 (G): 8.451 ----- 0.029 0.498 ----- 2.313 RESID 102 (S): -0.494 ----- 1.027 -0.829 -0.930 0.777 RESID 103 (D): -0.418 ----- 1.683 -0.669 0.233 -0.036 RESID 104 (I): 7.077 ----- -3.796 1.297 -1.707 -0.084 RESID 105 (A): -5.693 ----- -0.324 -1.529 -1.545 -0.645 RESID 106 (G): -4.215 ----- -1.652 -0.908 ----- -0.448 RESID 107 (T): -1.866 ----- 1.192 -1.677 -0.721 0.326 RESID 108 (T): -5.286 ----- -0.827 -0.984 -1.005 -0.550 RESID 109 (S): -4.687 ----- 0.604 -3.080 0.755 -0.728 RESID 110 (T): -1.745 ----- 0.362 -1.470 0.532 0.097 RESID 111 (L): -0.165 ----- -0.066 -1.093 -1.219 0.215 RESID 112 (Q): -0.593 ----- 0.904 -0.075 -0.914 -0.629 RESID 113 (E): 1.440 ----- -1.275 -0.962 -0.766 -0.076 RESID 114 (Q): -1.206 ----- -0.401 0.104 -2.003 -0.234 RESID 115 (I): -1.602 ----- 1.392 0.194 -0.457 -0.077 RESID 116 (G): 3.072 ----- 0.455 -0.051 ----- -0.031 RESID 117 (W): 0.772 ----- 0.744 2.808 -2.634 0.367 RESID 118 (M): -1.259 ----- -0.141 1.461 1.429 0.155 RESID 119 (T): -6.782 ----- -0.668 -1.049 0.042 0.021 RESID 120 (H): 2.434 ----- ----- -0.060 -3.030 -0.553 RESID 121 (N): -0.592 ----- -1.196 -2.432 0.528 -0.285 RESID 123 (P): ----- ----- 1.222 0.452 -0.451 ----- RESID 124 (I): 0.693 ----- 1.553 0.541 -1.150 -0.393 RESID 125 (P): ----- ----- -0.614 0.431 -2.041 ----- RESID 126 (V): -2.624 ----- -0.505 -0.580 -0.977 0.836 RESID 127 (G): -1.800 ----- -0.900 -0.544 ----- -0.673 RESID 128 (E): -0.218 ----- 0.778 -1.375 -0.978 0.028 RESID 129 (I): 1.579 ----- -1.353 1.509 0.614 -0.044 RESID 130 (Y): -2.916 ----- 0.912 -5.087 -1.949 -0.531 RESID 131 (K): -2.480 ----- -1.169 0.249 -1.071 0.110 RESID 132 (R): -0.754 ----- 0.199 0.130 -1.287 -0.393 RESID 133 (W): 2.670 ----- -0.528 -1.012 0.184 0.255 RESID 134 (I): -0.361 ----- -0.069 -0.828 -0.572 0.440 RESID 135 (I): 1.345 ----- 0.390 0.207 -1.064 0.618 RESID 136 (L): 2.650 ----- 1.405 -0.413 -0.858 -0.063 RESID 137 (G): 0.991 ----- -0.714 0.022 ----- 0.025 RESID 138 (L): -0.269 ----- 0.399 0.542 0.045 1.058 RESID 139 (N): -0.119 ----- 0.101 0.083 0.351 0.276 RESID 140 (K): -0.864 ----- -0.168 0.138 -0.784 -0.042 RESID 141 (I): 0.808 ----- 0.430 -0.563 -0.714 -0.055 RESID 142 (V): -0.086 ----- 1.165 -0.465 -0.511 0.139 RESID 143 (R): -1.046 ----- -0.579 -0.314 -0.742 -0.521 RESID 144 (M): -0.422 ----- -0.073 0.426 -0.312 0.054 RESID 145 (Y): 0.504 ----- 0.283 -2.066 -0.057 0.072 RESID 146 (S): 4.811 ----- ----- 1.281 -0.929 -0.069 RESID 147 (P): ----- ----- 1.292 -0.677 -1.794 ----- RESID 148 (T): 7.181 ----- 0.258 2.033 -2.479 0.853 RESID 149 (S): 1.689 ----- 0.330 -2.184 -0.285 -0.461 RESID 150 (I): -0.569 ----- -1.123 -0.620 -0.409 0.442 RESID 151 (L): 2.124 ----- -0.194 -0.619 -0.894 -0.360 RESID 152 (D): 0.060 ----- 0.055 0.210 -0.674 -0.110 RESID 153 (I): -0.871 ----- -0.956 -1.365 -1.620 0.012 RESID 154 (R): -1.908 ----- 0.667 0.038 -0.862 0.298 RESID 155 (Q): 1.898 ----- 0.849 -0.766 -2.654 -0.001 RESID 156 (G): 3.356 ----- -1.387 1.259 ----- 0.805 RESID 157 (P): ----- ----- 0.087 0.569 -2.224 ----- RESID 158 (K): -0.019 ----- -0.139 -1.311 -1.223 0.320 RESID 159 (E): 3.355 ----- -0.150 -0.526 0.692 -0.617 RESID 160 (P): ----- ----- 0.594 -0.229 -0.574 ----- RESID 161 (F): 3.816 ----- -0.295 0.757 -1.344 0.288 RESID 162 (R): -1.062 ----- -0.036 0.283 -0.055 0.664 RESID 163 (D): -1.267 ----- 0.611 0.021 -1.488 -0.841 RESID 164 (Y): 2.913 ----- -1.809 -1.894 -0.897 -0.078 RESID 165 (V): 1.501 ----- -0.062 -0.931 -0.539 0.178 RESID 166 (D): -1.741 ----- 0.076 -0.166 0.307 -0.351 RESID 167 (R): -0.938 ----- 0.707 0.921 0.087 -0.124 RESID 168 (F): 4.300 ----- 0.171 -0.457 -0.392 0.438 RESID 169 (Y): -3.377 ----- 1.449 0.727 -2.035 -0.232 RESID 170 (K): 1.606 ----- 0.462 -0.518 -0.877 -0.206 RESID 171 (T): 0.399 ----- -0.310 -0.645 -0.993 -0.283 RESID 172 (L): 1.047 ----- -0.034 -0.399 -0.627 -0.119 RESID 173 (R): -2.260 ----- -0.016 -0.521 -0.667 -0.047 RESID 174 (A): 1.790 ----- 1.465 0.930 -1.224 0.143 RESID 175 (E): -0.867 ----- ----- 1.345 -1.495 0.542 RESID 176 (Q): ----- ----- 1.664 1.010 0.437 ----- RESID 177 (A): -1.042 ----- 1.979 1.306 -2.719 0.302 RESID 178 (S): -0.144 ----- -1.735 0.583 -0.936 -0.379 RESID 179 (Q): -1.236 ----- ----- -2.247 0.051 -0.444 RESID 182 (K): ----- ----- -1.838 ----- ----- ----- RESID 183 (N): 0.427 ----- -1.857 -3.205 -0.187 -0.001 RESID 184 (A): 1.314 ----- -0.856 -1.588 -0.307 0.443 RESID 185 (A): 1.044 ----- -0.386 -2.401 -0.916 0.317 RESID 186 (T): 1.449 ----- -0.803 -2.220 -0.417 0.064 RESID 187 (E): 2.213 ----- 0.402 0.427 -1.504 0.274 RESID 188 (T): 0.094 ----- 0.807 1.100 -1.933 -0.407 RESID 189 (L): -0.987 ----- -1.620 -1.130 -0.129 -0.224 RESID 190 (L): -0.861 ----- 2.376 -0.768 -0.556 -0.157 RESID 191 (V): 1.685 ----- -1.288 -0.312 -0.766 -0.075 RESID 192 (Q): -2.251 ----- 0.566 -0.652 -0.934 -0.599 RESID 193 (N): 0.644 ----- 0.922 -0.566 -1.584 -0.621 RESID 194 (A): 2.264 ----- -0.413 -0.690 -1.746 -0.304 RESID 195 (N): 1.922 ----- -2.313 -0.751 -2.434 0.745 RESID 196 (P): ----- ----- 0.830 0.055 -0.584 ----- RESID 197 (D): -0.927 ----- 0.492 0.303 -0.043 -0.990 RESID 198 (C): -2.933 ----- 0.466 1.376 -1.226 -0.651 RESID 199 (K): 1.205 ----- -0.339 0.886 -0.932 0.858 RESID 200 (T): 0.644 ----- -0.121 0.445 -0.116 -0.189 RESID 201 (I): 0.995 ----- 0.118 -0.003 -0.586 -0.342 RESID 202 (L): -1.198 ----- 1.715 -0.622 -0.441 -0.081 RESID 203 (K): 0.779 ----- 1.249 0.347 -1.837 -0.062 RESID 204 (A): -0.802 ----- 1.245 1.204 -1.833 -0.319 RESID 205 (L): -2.367 ----- 0.869 1.110 -1.693 0.131 RESID 206 (G): -2.998 ----- -3.037 -0.563 ----- -0.982 RESID 207 (P): ----- ----- 0.501 -0.899 -1.155 ----- RESID 208 (G): 3.002 ----- 0.980 0.471 ----- 0.372 RESID 209 (A): -1.691 ----- 0.358 -0.043 -0.826 -0.801 RESID 210 (T): -0.778 ----- 0.049 -1.429 0.608 0.425 RESID 211 (L): -1.755 ----- 0.606 -0.769 -1.641 0.093 RESID 212 (E): -0.813 ----- 0.842 0.059 -1.150 -0.343 RESID 213 (E): 1.636 ----- 1.016 -0.283 -0.904 0.102 RESID 214 (M): 1.277 ----- -0.894 0.024 -0.477 0.010 RESID 215 (M): -2.001 ----- 1.590 0.179 -0.271 0.259 RESID 216 (T): 1.564 ----- -0.450 -0.568 -0.319 0.269 RESID 217 (A): -1.244 ----- 1.114 -0.080 -0.449 -0.205 RESID 218 (C): -5.013 ----- 1.651 1.494 -0.644 -0.362 RESID 219 (Q): 1.160 ----- 0.212 0.591 -1.248 0.048 RESID 220 (G): -3.751 ----- 0.513 -0.499 ----- -0.137 DATA CS_STAT_INFO N RMS: 2.419 ppm Count: 196 Average Difference: -0.037 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 206 Average Difference: -0.074 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 214 Average Difference: 0.283 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 196 Average Difference: 0.909 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: -0.002 +/- 0.427 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.984 4.807 RESID 2 (I): C 175.063 175.063 174.659 0.404 RESID 2 (I): CA 60.065 60.065 59.731 0.334 RESID 2 (I): CB 36.867 36.867 41.210 -4.343 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.743 -0.389 RESID 3 (V): C 173.617 173.617 173.908 -0.291 RESID 3 (V): CA 58.823 58.823 60.655 -1.832 RESID 3 (V): CB 34.329 34.329 36.493 -2.164 RESID 3 (V): H 8.860 8.860 8.967 -0.107 RESID 4 (Q): N 122.481 122.481 121.778 0.703 RESID 4 (Q): C 176.888 176.888 175.863 1.025 RESID 4 (Q): CA 54.550 54.550 54.414 0.136 RESID 4 (Q): CB 29.830 29.830 30.639 -0.809 RESID 4 (Q): H 8.296 8.296 8.553 -0.257 RESID 5 (N): N 124.947 124.947 123.949 0.998 RESID 5 (N): C 177.119 177.119 177.103 0.016 RESID 5 (N): CA 50.735 50.735 54.170 -3.435 RESID 5 (N): CB 38.044 38.044 38.978 -0.934 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 122.055 -2.872 RESID 6 (L): C 178.117 178.117 176.765 1.352 RESID 6 (L): CA 56.988 56.988 57.231 -0.243 RESID 6 (L): CB 40.486 40.486 41.917 -1.431 RESID 6 (L): H 8.105 8.105 8.571 -0.466 RESID 7 (Q): N 116.388 116.388 117.969 -1.581 RESID 7 (Q): C 176.227 176.227 176.304 -0.077 RESID 7 (Q): CA 55.791 55.791 55.550 0.241 RESID 7 (Q): CB 27.704 27.704 28.224 -0.520 RESID 7 (Q): H 7.501 7.501 7.956 -0.455 RESID 8 (G): N 108.183 108.183 107.542 0.641 RESID 8 (G): C 174.173 174.173 173.931 0.242 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.560 0.466 RESID 9 (Q): N 120.487 120.487 119.456 1.031 RESID 9 (Q): C 175.131 175.131 175.462 -0.331 RESID 9 (Q): CA 53.886 53.886 55.090 -1.204 RESID 9 (Q): CB 28.735 28.735 29.407 -0.672 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.740 -1.530 RESID 10 (M): C 175.932 175.932 175.989 -0.057 RESID 10 (M): CA 53.785 53.785 54.447 -0.662 RESID 10 (M): CB 30.347 30.347 31.042 -0.695 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.041 -3.625 RESID 11 (V): C 174.205 174.205 174.255 -0.050 RESID 11 (V): CA 59.235 59.235 58.948 0.287 RESID 11 (V): CB 34.596 34.596 36.227 -1.631 RESID 11 (V): H 9.040 9.040 8.992 0.048 RESID 12 (H): N 121.909 121.909 123.185 -1.276 RESID 12 (H): CA 56.870 56.870 56.105 0.765 RESID 12 (H): CB 31.668 31.668 30.741 0.927 RESID 12 (H): H 8.642 8.642 8.502 0.140 RESID 13 (Q): N 126.082 126.082 126.976 -0.894 RESID 13 (Q): C 173.720 173.720 173.724 -0.004 RESID 13 (Q): CA 53.626 53.626 54.066 -0.440 RESID 13 (Q): CB 31.475 31.475 30.871 0.604 RESID 13 (Q): H 7.896 7.896 7.732 0.164 RESID 14 (A): N 125.781 125.781 128.711 -2.930 RESID 14 (A): C 178.131 178.131 178.008 0.123 RESID 14 (A): CA 51.739 51.739 52.278 -0.539 RESID 14 (A): CB 18.009 18.009 19.589 -1.580 RESID 14 (A): H 8.247 8.247 8.342 -0.095 RESID 15 (I): N 121.877 121.877 122.225 -0.348 RESID 15 (I): C 174.650 174.650 176.506 -1.856 RESID 15 (I): CA 61.603 61.603 61.843 -0.240 RESID 15 (I): CB 37.613 37.613 38.286 -0.673 RESID 15 (I): H 8.202 8.202 8.466 -0.264 RESID 16 (S): N 123.697 123.697 122.481 1.216 RESID 16 (S): C 174.298 174.298 174.301 -0.003 RESID 16 (S): CA 55.836 55.836 56.705 -0.869 RESID 16 (S): CB 63.057 63.057 64.240 -1.183 RESID 16 (S): H 8.384 8.384 8.405 -0.021 RESID 17 (P): C 178.827 178.827 178.206 0.621 RESID 17 (P): CA 64.869 64.869 65.249 -0.380 RESID 17 (P): CB 31.142 31.142 31.851 -0.709 RESID 18 (R): N 116.504 116.504 116.521 -0.017 RESID 18 (R): C 179.351 179.351 178.677 0.674 RESID 18 (R): CA 58.833 58.833 58.963 -0.130 RESID 18 (R): CB 28.926 28.926 29.502 -0.576 RESID 18 (R): H 7.897 7.897 7.640 0.257 RESID 19 (T): N 119.908 119.908 118.788 1.120 RESID 19 (T): C 175.817 175.817 176.566 -0.749 RESID 19 (T): CA 65.762 65.762 66.880 -1.119 RESID 19 (T): CB 67.762 67.762 68.475 -0.713 RESID 19 (T): H 7.618 7.618 7.386 0.232 RESID 20 (L): N 121.346 121.346 121.302 0.044 RESID 20 (L): C 178.591 178.591 178.868 -0.277 RESID 20 (L): CA 57.830 57.830 58.600 -0.770 RESID 20 (L): CB 40.426 40.426 41.693 -1.267 RESID 20 (L): H 7.956 7.956 8.410 -0.454 RESID 21 (N): N 116.331 116.331 117.603 -1.272 RESID 21 (N): C 177.526 177.526 177.632 -0.106 RESID 21 (N): CA 55.679 55.679 56.579 -0.900 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.337 0.180 RESID 22 (A): N 122.526 122.526 123.747 -1.221 RESID 22 (A): CA 54.428 54.428 55.114 -0.686 RESID 22 (A): CB 17.409 17.409 18.125 -0.716 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.107 -2.201 RESID 23 (W): CA 58.122 58.122 60.211 -2.089 RESID 23 (W): CB 29.341 29.341 29.879 -0.538 RESID 24 (V): N 118.480 118.480 118.429 0.051 RESID 24 (V): C 178.306 178.306 177.882 0.424 RESID 24 (V): CA 66.097 66.097 66.080 0.017 RESID 24 (V): CB 30.675 30.675 31.223 -0.548 RESID 24 (V): H 8.221 8.221 8.133 0.088 RESID 25 (K): N 118.035 118.035 121.494 -3.459 RESID 25 (K): C 178.704 178.704 178.648 0.056 RESID 25 (K): CA 58.386 58.386 59.422 -1.036 RESID 25 (K): CB 30.792 30.792 32.324 -1.532 RESID 25 (K): H 7.698 7.698 7.518 0.180 RESID 26 (V): C 177.469 177.469 177.822 -0.353 RESID 26 (V): CA 65.601 65.601 66.780 -1.179 RESID 27 (V): N 120.533 120.533 118.885 1.648 RESID 27 (V): C 179.017 179.017 177.765 1.252 RESID 27 (V): CA 65.302 65.302 66.136 -0.834 RESID 27 (V): CB 29.846 29.846 30.759 -0.912 RESID 27 (V): H 7.246 7.246 7.387 -0.141 RESID 28 (E): N 119.999 119.999 118.979 1.020 RESID 28 (E): C 178.548 178.548 179.173 -0.625 RESID 28 (E): CA 58.829 58.829 59.324 -0.495 RESID 28 (E): CB 28.996 28.996 29.535 -0.539 RESID 28 (E): H 8.163 8.163 7.558 0.605 RESID 29 (E): N 116.358 116.358 118.498 -2.140 RESID 29 (E): C 178.425 178.425 178.782 -0.357 RESID 29 (E): CA 58.042 58.042 58.105 -0.063 RESID 29 (E): CB 29.953 29.953 30.296 -0.343 RESID 29 (E): H 8.002 8.002 8.026 -0.024 RESID 30 (K): N 115.943 115.943 120.051 -4.108 RESID 30 (K): C 176.723 176.723 175.729 0.994 RESID 30 (K): CA 54.979 54.979 54.067 0.912 RESID 30 (K): CB 31.428 31.428 29.888 1.540 RESID 30 (K): H 8.310 8.310 8.306 0.004 RESID 31 (A): N 123.665 123.665 123.557 0.108 RESID 31 (A): C 174.015 174.015 177.024 -3.009 RESID 31 (A): CA 52.642 52.642 54.621 -1.979 RESID 31 (A): CB 16.588 16.588 18.209 -1.621 RESID 31 (A): H 7.781 7.781 7.340 0.441 RESID 32 (F): N 113.862 113.862 113.772 0.090 RESID 32 (F): C 174.661 174.661 174.225 0.436 RESID 32 (F): CA 57.609 57.609 54.523 3.086 RESID 32 (F): CB 36.578 36.578 37.781 -1.203 RESID 32 (F): H 7.179 7.179 7.207 -0.028 RESID 33 (S): N 114.864 114.864 120.049 -5.185 RESID 33 (S): C 173.330 173.330 174.519 -1.189 RESID 33 (S): CA 56.575 56.575 56.963 -0.388 RESID 33 (S): CB 62.710 62.710 62.512 0.198 RESID 33 (S): H 7.105 7.105 7.446 -0.341 RESID 34 (P): C 178.587 178.587 178.395 0.192 RESID 34 (P): CA 65.758 65.758 65.420 0.338 RESID 34 (P): CB 30.853 30.853 31.864 -1.012 RESID 35 (E): N 116.240 116.240 115.744 0.496 RESID 35 (E): C 177.344 177.344 178.514 -1.170 RESID 35 (E): CA 58.325 58.325 58.978 -0.653 RESID 35 (E): CB 28.896 28.896 28.607 0.289 RESID 35 (E): H 8.506 8.506 8.773 -0.267 RESID 36 (V): N 117.206 117.206 119.746 -2.540 RESID 36 (V): C 176.812 176.812 177.975 -1.163 RESID 36 (V): CA 64.643 64.643 66.163 -1.520 RESID 36 (V): CB 30.708 30.708 31.244 -0.536 RESID 36 (V): H 8.179 8.179 8.018 0.161 RESID 37 (I): N 119.576 119.576 120.510 -0.934 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.268 0.026 RESID 37 (I): CB 34.031 34.031 35.459 -1.428 RESID 37 (I): H 7.438 7.438 7.522 -0.084 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.036 -1.045 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.179 -0.766 RESID 39 (M): C 177.328 177.328 178.423 -1.095 RESID 39 (M): CA 57.774 57.774 57.719 0.055 RESID 39 (M): CB 31.107 31.107 31.825 -0.718 RESID 39 (M): H 7.024 7.024 7.613 -0.589 RESID 40 (F): N 120.989 120.989 121.112 -0.123 RESID 40 (F): C 178.739 178.739 177.282 1.457 RESID 40 (F): CA 61.458 61.458 61.676 -0.218 RESID 40 (F): CB 37.571 37.571 38.819 -1.248 RESID 40 (F): H 8.736 8.736 8.876 -0.140 RESID 41 (S): N 114.834 114.834 114.611 0.223 RESID 41 (S): C 175.784 175.784 175.434 0.350 RESID 41 (S): CA 61.979 61.979 60.845 1.134 RESID 41 (S): H 8.329 8.329 8.007 0.322 RESID 42 (A): N 122.458 122.458 122.751 -0.293 RESID 42 (A): C 180.324 180.324 180.207 0.117 RESID 42 (A): CA 54.372 54.372 54.655 -0.283 RESID 42 (A): CB 17.418 17.418 18.876 -1.458 RESID 42 (A): H 7.710 7.710 7.435 0.275 RESID 44 (S): N 109.668 109.668 109.449 0.219 RESID 44 (S): C 174.789 174.789 174.237 0.552 RESID 44 (S): CA 57.032 57.032 57.080 -0.048 RESID 44 (S): CB 62.801 62.801 63.079 -0.278 RESID 44 (S): H 7.079 7.079 7.276 -0.197 RESID 45 (E): N 125.622 125.622 123.664 1.958 RESID 45 (E): C 178.227 178.227 177.666 0.561 RESID 45 (E): CA 57.752 57.752 57.544 0.208 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.189 -0.174 RESID 46 (G): N 115.828 115.828 112.291 3.537 RESID 46 (G): C 174.318 174.318 173.759 0.559 RESID 46 (G): CA 45.438 45.438 45.262 0.176 RESID 46 (G): H 9.212 9.212 8.574 0.638 RESID 47 (A): N 120.284 120.284 124.907 -4.623 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 52.039 0.660 RESID 47 (A): CB 19.291 19.291 19.458 -0.167 RESID 47 (A): H 7.416 7.416 7.506 -0.090 RESID 48 (T): N 109.449 109.449 116.090 -6.641 RESID 48 (T): C 174.625 174.625 174.727 -0.102 RESID 48 (T): CA 59.499 59.499 60.188 -0.689 RESID 48 (T): CB 68.913 68.913 68.371 0.542 RESID 48 (T): H 8.718 8.718 8.087 0.631 RESID 49 (P): C 176.943 176.943 178.495 -1.552 RESID 49 (P): CA 66.751 66.751 66.334 0.417 RESID 49 (P): CB 29.736 29.736 31.665 -1.929 RESID 50 (Q): N 116.424 116.424 117.258 -0.834 RESID 50 (Q): C 178.919 178.919 178.003 0.916 RESID 50 (Q): CA 59.693 59.693 59.009 0.684 RESID 50 (Q): CB 28.084 28.084 28.009 0.075 RESID 50 (Q): H 8.342 8.342 8.240 0.102 RESID 51 (D): N 120.826 120.826 120.754 0.072 RESID 51 (D): C 178.224 178.224 179.032 -0.808 RESID 51 (D): CA 57.228 57.228 57.337 -0.109 RESID 51 (D): CB 40.617 40.617 40.472 0.145 RESID 51 (D): H 7.919 7.919 7.723 0.196 RESID 52 (L): N 120.317 120.317 119.877 0.440 RESID 52 (L): C 178.982 178.982 179.027 -0.045 RESID 52 (L): CA 57.690 57.690 58.044 -0.354 RESID 52 (L): CB 39.442 39.442 41.725 -2.284 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.443 0.720 RESID 53 (N): C 178.149 178.149 177.623 0.526 RESID 53 (N): CA 56.040 56.040 56.152 -0.112 RESID 53 (N): CB 36.716 36.716 38.468 -1.752 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.026 2.157 RESID 54 (T): C 177.093 177.093 176.845 0.248 RESID 54 (T): CA 66.747 66.747 66.845 -0.098 RESID 54 (T): CB 67.605 67.605 68.802 -1.196 RESID 54 (T): H 8.362 8.362 8.000 0.362 RESID 55 (M): N 120.374 120.374 120.279 0.095 RESID 55 (M): C 179.477 179.477 179.380 0.097 RESID 55 (M): CA 59.922 59.922 59.540 0.382 RESID 55 (M): CB 32.091 32.091 32.522 -0.431 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.985 0.049 RESID 56 (L): C 178.977 178.977 179.088 -0.111 RESID 56 (L): CA 57.690 57.690 58.166 -0.476 RESID 56 (L): CB 40.223 40.223 41.407 -1.184 RESID 56 (L): H 8.525 8.525 8.051 0.474 RESID 57 (N): N 116.447 116.447 117.454 -1.007 RESID 57 (N): C 177.102 177.102 177.354 -0.252 RESID 57 (N): CA 54.773 54.773 56.321 -1.548 RESID 57 (N): CB 37.490 37.490 38.657 -1.167 RESID 57 (N): H 8.375 8.375 8.554 -0.179 RESID 58 (T): N 111.724 111.724 114.990 -3.266 RESID 58 (T): C 174.958 174.958 175.931 -0.973 RESID 58 (T): CA 63.653 63.653 65.279 -1.626 RESID 58 (T): CB 68.986 68.986 69.140 -0.154 RESID 58 (T): H 7.483 7.483 7.827 -0.344 RESID 59 (V): N 120.153 120.153 115.098 5.055 RESID 59 (V): C 175.994 175.994 176.995 -1.001 RESID 59 (V): CA 62.564 62.564 60.517 2.047 RESID 59 (V): CB 30.523 30.523 31.801 -1.278 RESID 59 (V): H 7.307 7.307 7.513 -0.206 RESID 60 (G): N 113.309 113.309 110.664 2.645 RESID 60 (G): C 174.472 174.472 175.309 -0.837 RESID 60 (G): CA 44.892 44.892 47.257 -2.365 RESID 60 (G): H 8.197 8.197 7.558 0.639 RESID 61 (G): N 108.981 108.981 108.474 0.507 RESID 61 (G): C 173.931 173.931 175.384 -1.453 RESID 61 (G): CA 44.938 44.938 46.013 -1.075 RESID 61 (G): H 8.205 8.205 8.388 -0.183 RESID 62 (H): N 119.423 119.423 122.200 -2.777 RESID 62 (H): CA 55.375 55.375 55.994 -0.619 RESID 62 (H): CB 28.338 28.338 27.741 0.597 RESID 62 (H): H 8.249 8.249 7.790 0.459 RESID 63 (Q): N 120.112 120.112 124.936 -4.824 RESID 63 (Q): C 178.619 178.619 177.503 1.116 RESID 63 (Q): CA 60.016 60.016 59.720 0.296 RESID 63 (Q): CB 27.470 27.470 28.958 -1.488 RESID 63 (Q): H 8.312 8.312 7.943 0.369 RESID 64 (A): N 122.070 122.070 121.807 0.263 RESID 64 (A): C 180.645 180.645 179.261 1.384 RESID 64 (A): CA 54.363 54.363 54.945 -0.582 RESID 64 (A): CB 16.830 16.830 18.088 -1.258 RESID 64 (A): H 8.646 8.646 8.406 0.240 RESID 65 (A): N 122.101 122.101 121.786 0.315 RESID 65 (A): C 179.165 179.165 179.235 -0.070 RESID 65 (A): CA 54.323 54.323 54.918 -0.595 RESID 65 (A): CB 17.403 17.403 18.413 -1.010 RESID 65 (A): H 7.938 7.938 8.236 -0.298 RESID 66 (M): N 115.922 115.922 118.938 -3.016 RESID 66 (M): C 179.437 179.437 178.048 1.389 RESID 66 (M): CA 56.210 56.210 59.007 -2.797 RESID 66 (M): CB 29.680 29.680 32.580 -2.900 RESID 66 (M): H 8.328 8.328 8.475 -0.147 RESID 67 (Q): N 120.598 120.598 119.331 1.267 RESID 67 (Q): C 178.374 178.374 178.199 0.175 RESID 67 (Q): CA 58.420 58.420 59.191 -0.772 RESID 67 (Q): CB 26.882 26.882 28.810 -1.928 RESID 67 (Q): H 8.174 8.174 8.229 -0.055 RESID 68 (M): N 119.693 119.693 118.702 0.991 RESID 68 (M): C 179.669 179.669 178.923 0.746 RESID 68 (M): CA 58.406 58.406 57.709 0.697 RESID 68 (M): CB 31.717 31.717 31.882 -0.165 RESID 68 (M): H 7.557 7.557 7.731 -0.174 RESID 69 (L): N 123.248 123.248 120.033 3.215 RESID 69 (L): C 178.454 178.454 178.928 -0.474 RESID 69 (L): CA 58.521 58.521 58.014 0.507 RESID 69 (L): CB 40.712 40.712 41.140 -0.428 RESID 69 (L): H 8.287 8.287 8.473 -0.186 RESID 70 (K): N 119.528 119.528 120.199 -0.671 RESID 70 (K): C 178.891 178.891 178.740 0.151 RESID 70 (K): CA 59.369 59.369 60.219 -0.851 RESID 70 (K): CB 30.800 30.800 32.260 -1.460 RESID 70 (K): H 8.306 8.306 8.353 -0.047 RESID 71 (E): N 119.059 119.059 117.748 1.311 RESID 71 (E): C 179.464 179.464 179.352 0.112 RESID 71 (E): CA 59.103 59.103 59.153 -0.050 RESID 71 (E): CB 28.395 28.395 29.187 -0.792 RESID 71 (E): H 8.163 8.163 7.932 0.231 RESID 72 (T): N 117.976 117.976 117.617 0.359 RESID 72 (T): C 175.916 175.916 176.446 -0.530 RESID 72 (T): CA 66.907 66.907 67.303 -0.396 RESID 72 (T): CB 68.163 68.163 68.740 -0.577 RESID 72 (T): H 7.794 7.794 7.721 0.073 RESID 73 (I): N 122.293 122.293 121.410 0.883 RESID 73 (I): C 176.844 176.844 177.603 -0.759 RESID 73 (I): CA 65.347 65.347 66.066 -0.719 RESID 73 (I): CB 37.020 37.020 37.901 -0.881 RESID 73 (I): H 8.260 8.260 8.513 -0.253 RESID 74 (N): N 116.956 116.956 117.626 -0.670 RESID 74 (N): C 178.642 178.642 177.417 1.225 RESID 74 (N): CA 55.588 55.588 56.540 -0.952 RESID 74 (N): CB 37.023 37.023 38.343 -1.319 RESID 74 (N): H 8.165 8.165 8.524 -0.359 RESID 75 (E): N 122.128 122.128 120.033 2.095 RESID 75 (E): C 179.549 179.549 178.736 0.813 RESID 75 (E): CA 58.896 58.896 59.540 -0.644 RESID 75 (E): CB 28.408 28.408 29.461 -1.053 RESID 75 (E): H 7.915 7.915 7.854 0.061 RESID 76 (E): N 120.857 120.857 118.760 2.097 RESID 76 (E): C 179.419 179.419 178.448 0.971 RESID 76 (E): CA 57.647 57.647 58.336 -0.689 RESID 76 (E): CB 26.078 26.078 28.386 -2.308 RESID 76 (E): H 8.090 8.090 8.096 -0.006 RESID 77 (A): N 124.318 124.318 121.294 3.024 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.437 54.437 54.872 -0.435 RESID 77 (A): CB 16.640 16.640 17.979 -1.339 RESID 77 (A): H 8.246 8.246 7.939 0.307 RESID 78 (A): N 119.667 119.667 120.162 -0.495 RESID 78 (A): C 181.374 181.374 180.240 1.134 RESID 78 (A): CA 54.261 54.261 54.660 -0.399 RESID 78 (A): CB 16.777 16.777 18.253 -1.476 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.472 2.000 RESID 79 (E): C 178.435 178.435 178.334 0.101 RESID 79 (E): CA 58.099 58.099 58.963 -0.864 RESID 79 (E): CB 28.086 28.086 29.335 -1.249 RESID 79 (E): H 7.696 7.696 7.728 -0.032 RESID 80 (W): N 121.572 121.572 122.937 -1.365 RESID 80 (W): C 179.617 179.617 177.991 1.626 RESID 80 (W): CA 61.361 61.361 60.760 0.601 RESID 80 (W): CB 28.839 28.839 29.713 -0.874 RESID 80 (W): H 8.413 8.413 8.860 -0.447 RESID 81 (D): N 120.002 120.002 118.692 1.310 RESID 81 (D): C 178.558 178.558 178.387 0.171 RESID 81 (D): CA 57.136 57.136 56.899 0.237 RESID 81 (D): CB 38.951 38.951 40.385 -1.434 RESID 81 (D): H 8.161 8.161 8.176 -0.015 RESID 82 (R): N 121.010 121.010 118.680 2.330 RESID 82 (R): C 178.218 178.218 178.672 -0.454 RESID 82 (R): CA 58.773 58.773 58.262 0.511 RESID 82 (R): CB 29.605 29.605 30.035 -0.430 RESID 82 (R): H 7.766 7.766 7.399 0.367 RESID 83 (L): N 117.107 117.107 117.661 -0.554 RESID 83 (L): C 176.303 176.303 176.761 -0.458 RESID 83 (L): CA 54.728 54.728 56.465 -1.737 RESID 83 (L): CB 41.570 41.570 42.338 -0.768 RESID 83 (L): H 7.525 7.525 7.699 -0.174 RESID 84 (H): N 117.358 117.358 115.686 1.672 RESID 84 (H): CA 52.667 52.667 52.735 -0.068 RESID 84 (H): CB 26.492 26.492 28.806 -2.314 RESID 84 (H): H 7.603 7.603 7.734 -0.131 RESID 85 (P): C 177.121 177.121 176.687 0.434 RESID 85 (P): CA 62.693 62.693 62.463 0.230 RESID 85 (P): CB 30.970 30.970 32.252 -1.282 RESID 86 (V): N 121.059 121.059 120.012 1.047 RESID 86 (V): C 176.303 176.303 175.371 0.932 RESID 86 (V): CA 61.702 61.702 62.611 -0.909 RESID 86 (V): CB 31.957 31.957 32.208 -0.251 RESID 86 (V): H 8.126 8.126 8.252 -0.126 RESID 87 (H): N 125.415 125.415 125.492 -0.077 RESID 87 (H): CA 55.425 55.425 55.488 -0.063 RESID 87 (H): CB 29.192 29.192 30.817 -1.625 RESID 87 (H): H 8.746 8.746 8.433 0.313 RESID 88 (A): N 127.648 127.648 128.302 -0.654 RESID 88 (A): C 177.480 177.480 177.890 -0.410 RESID 88 (A): CA 51.855 51.855 52.545 -0.690 RESID 88 (A): CB 18.400 18.400 19.481 -1.081 RESID 88 (A): H 8.377 8.377 8.451 -0.074 RESID 89 (G): N 109.302 109.302 109.103 0.199 RESID 89 (G): C 171.236 171.236 172.939 -1.703 RESID 89 (G): CA 43.948 43.948 44.067 -0.119 RESID 89 (G): H 7.929 7.929 8.219 -0.290 RESID 90 (P): C 176.953 176.953 176.268 0.685 RESID 90 (P): CA 62.511 62.511 62.497 0.014 RESID 90 (P): CB 31.228 31.228 32.458 -1.230 RESID 91 (I): N 122.181 122.181 122.086 0.095 RESID 91 (I): C 175.776 175.776 176.126 -0.350 RESID 91 (I): CA 59.711 59.711 59.757 -0.046 RESID 91 (I): CB 37.679 37.679 37.869 -0.190 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.604 0.142 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.924 -0.870 RESID 92 (A): CB 17.059 17.059 18.502 -1.443 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.455 -0.875 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.709 8.566 RESID 94 (G): C 174.269 174.269 173.917 0.352 RESID 94 (G): CA 44.895 44.895 44.935 -0.040 RESID 94 (G): H 8.610 8.610 8.134 0.476 RESID 95 (Q): N 120.052 120.052 118.543 1.509 RESID 95 (Q): C 175.195 175.195 175.142 0.053 RESID 95 (Q): CA 54.175 54.175 54.360 -0.185 RESID 95 (Q): CB 28.925 28.925 31.466 -2.541 RESID 95 (Q): H 7.785 7.785 7.886 -0.101 RESID 96 (M): N 121.572 121.572 120.255 1.317 RESID 96 (M): C 176.072 176.072 175.445 0.627 RESID 96 (M): CA 54.297 54.297 54.264 0.033 RESID 96 (M): CB 33.491 33.491 35.142 -1.651 RESID 96 (M): H 8.414 8.414 8.400 0.014 RESID 97 (R): N 123.907 123.907 126.825 -2.918 RESID 97 (R): C 174.875 174.875 175.837 -0.962 RESID 97 (R): CA 54.851 54.851 56.550 -1.699 RESID 97 (R): CB 29.102 29.102 31.460 -2.358 RESID 97 (R): H 8.664 8.664 8.580 0.084 RESID 98 (E): N 123.482 123.482 125.057 -1.575 RESID 98 (E): C 174.698 174.698 175.164 -0.466 RESID 98 (E): CA 53.830 53.830 54.865 -1.035 RESID 98 (E): CB 28.870 28.870 29.749 -0.879 RESID 98 (E): H 8.642 8.642 8.731 -0.089 RESID 99 (P): C 177.311 177.311 176.467 0.844 RESID 99 (P): CA 62.255 62.255 62.046 0.209 RESID 100 (R): N 122.208 122.208 120.488 1.720 RESID 100 (R): C 178.541 178.541 178.543 -0.002 RESID 100 (R): CA 52.801 52.801 55.158 -2.357 RESID 100 (R): CB 29.642 29.642 31.764 -2.122 RESID 100 (R): H 9.697 9.697 8.549 1.148 RESID 101 (G): N 117.170 117.170 109.251 7.919 RESID 101 (G): C 176.082 176.082 176.098 -0.016 RESID 101 (G): CA 48.020 48.020 47.384 0.636 RESID 101 (G): H 11.573 11.573 9.208 2.365 RESID 102 (S): N 115.094 115.094 115.564 -0.470 RESID 102 (S): C 176.937 176.937 175.821 1.116 RESID 102 (S): CA 60.434 60.434 61.144 -0.710 RESID 102 (S): CB 61.273 61.273 62.277 -1.004 RESID 102 (S): H 9.196 9.196 8.420 0.776 RESID 103 (D): N 123.328 123.328 123.792 -0.464 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.048 -0.612 RESID 103 (D): CB 40.620 40.620 40.391 0.229 RESID 103 (D): H 7.310 7.310 7.356 -0.046 RESID 104 (I): N 126.102 126.102 119.024 7.078 RESID 104 (I): C 172.720 172.720 176.525 -3.805 RESID 104 (I): CA 65.307 65.307 64.017 1.290 RESID 104 (I): CB 35.733 35.733 37.455 -1.722 RESID 104 (I): H 7.372 7.372 7.465 -0.093 RESID 105 (A): N 112.554 112.554 118.256 -5.702 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.639 -1.539 RESID 105 (A): CB 17.583 17.583 19.132 -1.549 RESID 105 (A): H 6.904 6.904 7.557 -0.653 RESID 106 (G): N 102.538 102.538 106.871 -4.333 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.271 -0.373 RESID 107 (T): N 113.544 113.544 114.895 -1.351 RESID 107 (T): C 177.016 177.016 175.788 1.228 RESID 107 (T): CA 63.516 63.516 64.992 -1.476 RESID 107 (T): CB 68.163 68.163 68.909 -0.745 RESID 107 (T): H 8.163 8.163 7.930 0.233 RESID 108 (T): N 106.573 106.573 111.983 -5.410 RESID 108 (T): C 173.268 173.268 173.972 -0.704 RESID 108 (T): CA 60.605 60.605 61.743 -1.138 RESID 108 (T): CB 68.841 68.841 69.750 -0.909 RESID 108 (T): H 7.075 7.075 7.594 -0.519 RESID 109 (S): N 112.536 112.536 116.141 -3.605 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.288 -3.587 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.918 -0.858 RESID 110 (T): N 113.004 113.004 116.825 -3.821 RESID 110 (T): C 175.876 175.876 175.446 0.430 RESID 110 (T): CA 59.162 59.162 61.643 -2.481 RESID 110 (T): CB 70.769 70.769 70.220 0.549 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.725 -2.758 RESID 111 (L): C 178.174 178.174 178.229 -0.055 RESID 111 (L): CA 56.860 56.860 58.107 -1.247 RESID 111 (L): CB 39.984 39.984 41.516 -1.532 RESID 111 (L): H 8.741 8.741 8.600 0.141 RESID 112 (Q): N 116.024 116.024 117.823 -1.799 RESID 112 (Q): C 179.694 179.694 177.914 1.780 RESID 112 (Q): CA 59.104 59.104 59.691 -0.587 RESID 112 (Q): CB 26.831 26.831 27.737 -0.906 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.624 2.517 RESID 113 (E): C 177.759 177.759 179.050 -1.291 RESID 113 (E): CA 58.358 58.358 59.334 -0.976 RESID 113 (E): CB 28.283 28.283 28.655 -0.372 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.590 -1.392 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.373 0.210 RESID 114 (Q): CB 26.944 26.944 28.916 -1.972 RESID 114 (Q): H 7.933 7.933 8.200 -0.267 RESID 115 (I): N 118.448 118.448 120.041 -1.593 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.155 65.155 64.960 0.195 RESID 115 (I): CB 37.279 37.279 37.738 -0.459 RESID 115 (I): H 8.568 8.568 8.636 -0.068 RESID 116 (G): N 111.302 111.302 107.987 3.315 RESID 116 (G): C 176.050 176.050 176.772 -0.722 RESID 116 (G): CA 46.771 46.771 46.915 -0.144 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.462 -1.586 RESID 117 (W): C 178.942 178.942 178.243 0.699 RESID 117 (W): CA 61.621 61.621 59.690 1.931 RESID 117 (W): CB 26.857 26.857 29.305 -2.449 RESID 117 (W): H 8.199 8.199 8.043 0.156 RESID 118 (M): N 116.528 116.528 117.679 -1.151 RESID 118 (M): C 177.384 177.384 177.271 0.113 RESID 118 (M): CA 59.275 59.275 58.838 0.437 RESID 118 (M): CB 33.959 33.959 33.060 0.899 RESID 118 (M): H 8.442 8.442 8.351 0.091 RESID 119 (T): N 105.036 105.036 109.357 -4.321 RESID 119 (T): C 173.698 173.698 174.459 -0.761 RESID 119 (T): CA 60.667 60.667 61.498 -0.831 RESID 119 (T): CB 69.513 69.513 69.626 -0.113 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.743 0.085 RESID 120 (H): CA 56.865 56.865 57.148 -0.282 RESID 120 (H): CB 28.064 28.064 31.155 -3.091 RESID 120 (H): H 7.160 7.160 7.759 -0.599 RESID 121 (N): N 119.862 119.862 120.529 -0.667 RESID 121 (N): C 172.676 172.676 173.927 -1.251 RESID 121 (N): CA 48.832 48.832 51.201 -2.369 RESID 121 (N): CB 39.097 39.097 38.420 0.677 RESID 121 (N): H 7.310 7.310 7.667 -0.357 RESID 123 (P): C 177.534 177.534 176.296 1.238 RESID 123 (P): CA 63.741 63.741 63.274 0.467 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.352 0.573 RESID 124 (I): C 176.283 176.283 174.707 1.576 RESID 124 (I): CA 58.730 58.730 58.069 0.661 RESID 124 (I): CB 37.233 37.233 38.410 -1.177 RESID 124 (I): H 8.174 8.174 8.558 -0.384 RESID 125 (P): C 176.868 176.868 176.958 -0.090 RESID 125 (P): CA 62.385 62.385 62.007 0.378 RESID 125 (P): CB 27.782 27.782 30.042 -2.260 RESID 126 (V): N 116.272 116.272 119.087 -2.815 RESID 126 (V): C 176.584 176.584 177.221 -0.637 RESID 126 (V): CA 65.369 65.369 65.552 -0.183 RESID 126 (V): CB 29.835 29.835 30.665 -0.830 RESID 126 (V): H 8.968 8.968 8.049 0.919 RESID 127 (G): N 106.453 106.453 108.282 -1.829 RESID 127 (G): C 174.703 174.703 175.625 -0.922 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.047 -0.388 RESID 128 (E): C 179.564 179.564 178.783 0.781 RESID 128 (E): CA 57.803 57.803 58.965 -1.162 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.070 1.449 RESID 129 (I): C 176.160 176.160 177.308 -1.148 RESID 129 (I): CA 64.796 64.796 64.939 -0.143 RESID 129 (I): CB 37.048 37.048 37.548 -0.500 RESID 129 (I): H 7.994 7.994 7.932 0.062 RESID 130 (Y): N 117.160 117.160 119.459 -2.299 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.169 55.169 59.822 -4.653 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.628 -0.467 RESID 131 (K): N 116.788 116.788 119.503 -2.715 RESID 131 (K): C 177.725 177.725 178.571 -0.846 RESID 131 (K): CA 59.987 59.987 59.772 0.215 RESID 131 (K): CB 31.065 31.065 32.161 -1.096 RESID 131 (K): H 7.892 7.892 7.816 0.076 RESID 132 (R): N 118.026 118.026 119.648 -1.622 RESID 132 (R): C 179.174 179.174 178.750 0.424 RESID 132 (R): CA 59.443 59.443 59.575 -0.132 RESID 132 (R): CB 28.352 28.352 30.022 -1.670 RESID 132 (R): H 7.443 7.443 7.768 -0.325 RESID 133 (W): N 122.221 122.221 118.540 3.681 RESID 133 (W): C 178.412 178.412 178.938 -0.526 RESID 133 (W): CA 57.964 57.964 58.847 -0.883 RESID 133 (W): CB 28.473 28.473 28.587 -0.114 RESID 133 (W): H 7.838 7.838 7.536 0.302 RESID 134 (I): N 119.651 119.651 120.000 -0.349 RESID 134 (I): C 178.206 178.206 178.250 -0.044 RESID 134 (I): CA 64.967 64.967 65.770 -0.803 RESID 134 (I): CB 36.899 36.899 37.443 -0.544 RESID 134 (I): H 8.356 8.356 7.903 0.453 RESID 135 (I): N 121.563 121.563 120.009 1.554 RESID 135 (I): C 178.458 178.458 178.076 0.382 RESID 135 (I): CA 65.746 65.746 65.360 0.386 RESID 135 (I): CB 36.587 36.587 37.684 -1.097 RESID 135 (I): H 8.721 8.721 8.117 0.604 RESID 136 (L): N 122.910 122.910 120.909 2.001 RESID 136 (L): C 180.667 180.667 178.832 1.835 RESID 136 (L): CA 58.362 58.362 58.033 0.329 RESID 136 (L): CB 40.278 40.278 41.370 -1.092 RESID 136 (L): H 8.195 8.195 8.214 -0.019 RESID 137 (G): N 108.300 108.300 106.767 1.533 RESID 137 (G): C 175.559 175.559 176.126 -0.567 RESID 137 (G): CA 47.114 47.114 47.149 -0.035 RESID 137 (G): H 8.104 8.104 7.987 0.117 RESID 138 (L): N 123.101 123.101 122.547 0.554 RESID 138 (L): C 178.850 178.850 178.635 0.215 RESID 138 (L): CA 57.568 57.568 57.742 -0.174 RESID 138 (L): CB 40.986 40.986 41.580 -0.594 RESID 138 (L): H 9.333 9.333 8.321 1.012 RESID 139 (N): N 117.852 117.852 117.642 0.210 RESID 139 (N): C 177.742 177.742 177.361 0.381 RESID 139 (N): CA 56.533 56.533 56.517 0.016 RESID 139 (N): CB 38.540 38.540 38.348 0.192 RESID 139 (N): H 8.600 8.600 8.313 0.287 RESID 140 (K): N 119.693 119.693 120.541 -0.848 RESID 140 (K): C 178.941 178.941 179.057 -0.116 RESID 140 (K): CA 59.532 59.532 58.476 1.056 RESID 140 (K): CB 31.590 31.590 31.992 -0.403 RESID 140 (K): H 7.498 7.498 7.557 -0.059 RESID 141 (I): N 120.496 120.496 120.476 0.020 RESID 141 (I): C 178.242 178.242 177.494 0.748 RESID 141 (I): CA 64.715 64.715 65.536 -0.821 RESID 141 (I): CB 37.361 37.361 38.041 -0.680 RESID 141 (I): H 7.830 7.830 7.831 -0.001 RESID 142 (V): N 118.907 118.907 120.492 -1.585 RESID 142 (V): C 178.837 178.837 177.101 1.736 RESID 142 (V): CA 65.073 65.073 65.761 -0.688 RESID 142 (V): CB 30.815 30.815 31.973 -1.158 RESID 142 (V): H 8.405 8.405 8.130 0.275 RESID 143 (R): N 118.053 118.053 117.532 0.521 RESID 143 (R): C 177.905 177.905 178.270 -0.365 RESID 143 (R): CA 57.985 57.985 58.544 -0.559 RESID 143 (R): CB 29.022 29.022 30.449 -1.427 RESID 143 (R): H 7.497 7.497 7.955 -0.458 RESID 144 (M): N 117.938 117.938 117.181 0.757 RESID 144 (M): C 177.038 177.038 176.893 0.145 RESID 144 (M): CA 57.002 57.002 57.479 -0.477 RESID 144 (M): CB 31.937 31.937 33.680 -1.743 RESID 144 (M): H 7.794 7.794 7.719 0.075 RESID 145 (Y): N 117.996 117.996 117.884 0.112 RESID 145 (Y): C 175.823 175.823 174.478 1.345 RESID 145 (Y): CA 58.392 58.392 60.242 -1.850 RESID 145 (Y): CB 38.055 38.055 37.436 0.619 RESID 145 (Y): H 7.957 7.957 8.197 -0.240 RESID 146 (S): N 117.703 117.703 116.347 1.356 RESID 146 (S): CA 55.843 55.843 56.635 -0.792 RESID 146 (S): CB 62.819 62.819 64.498 -1.679 RESID 146 (S): H 7.816 7.816 8.234 -0.418 RESID 147 (P): C 177.307 177.307 175.809 1.498 RESID 147 (P): CA 62.982 62.982 62.986 -0.004 RESID 147 (P): CB 31.105 31.105 32.491 -1.386 RESID 148 (T): N 114.189 114.189 112.640 1.549 RESID 148 (T): C 174.384 174.384 173.115 1.269 RESID 148 (T): CA 61.754 61.754 60.985 0.769 RESID 148 (T): CB 69.126 69.126 70.391 -1.265 RESID 148 (T): H 8.243 8.243 7.563 0.680 RESID 149 (S): N 118.039 118.039 117.594 0.445 RESID 149 (S): C 176.049 176.049 172.802 3.247 RESID 149 (S): CA 57.084 57.084 58.632 -1.548 RESID 149 (S): CB 63.773 63.773 64.200 -0.427 RESID 149 (S): H 8.209 8.209 8.759 -0.550 RESID 150 (I): N 123.218 123.218 119.420 3.798 RESID 150 (I): C 175.838 175.838 175.018 0.820 RESID 150 (I): CA 61.409 61.409 61.995 -0.586 RESID 150 (I): CB 37.304 37.304 38.177 -0.873 RESID 150 (I): H 8.462 8.462 7.778 0.684 RESID 151 (L): N 120.025 120.025 123.696 -3.671 RESID 151 (L): C 177.716 177.716 176.491 1.225 RESID 151 (L): CA 56.064 56.064 57.588 -1.524 RESID 151 (L): CB 40.557 40.557 41.400 -0.843 RESID 151 (L): H 7.571 7.571 8.085 -0.514 RESID 152 (D): N 116.908 116.908 113.001 3.907 RESID 152 (D): C 175.895 175.895 175.649 0.246 RESID 152 (D): CA 53.746 53.746 53.087 0.659 RESID 152 (D): CB 41.286 41.286 40.093 1.193 RESID 152 (D): H 7.630 7.630 8.339 -0.709 RESID 153 (I): N 122.319 122.319 123.914 -1.595 RESID 153 (I): C 173.853 173.853 174.789 -0.936 RESID 153 (I): CA 59.638 59.638 60.871 -1.233 RESID 153 (I): CB 34.747 34.747 35.809 -1.062 RESID 153 (I): H 7.403 7.403 7.509 -0.106 RESID 154 (R): N 124.387 124.387 126.030 -1.643 RESID 154 (R): C 175.827 175.827 175.118 0.709 RESID 154 (R): CA 53.765 53.765 53.954 -0.189 RESID 154 (R): CB 31.680 31.680 32.696 -1.016 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 125.441 1.808 RESID 155 (Q): C 177.138 177.138 176.270 0.868 RESID 155 (Q): CA 55.402 55.402 56.184 -0.782 RESID 155 (Q): CB 26.369 26.369 29.018 -2.650 RESID 155 (Q): H 7.672 7.672 7.668 0.004 RESID 156 (G): N 116.938 116.938 113.548 3.390 RESID 156 (G): C 173.487 173.487 174.884 -1.397 RESID 156 (G): CA 44.636 44.636 43.363 1.273 RESID 156 (G): H 9.758 9.758 8.862 0.896 RESID 157 (P): C 177.032 177.032 177.520 -0.488 RESID 157 (P): CA 65.230 65.230 64.685 0.545 RESID 157 (P): CB 29.734 29.734 32.161 -2.427 RESID 158 (K): N 115.461 115.461 117.070 -1.609 RESID 158 (K): C 175.647 175.647 175.812 -0.165 RESID 158 (K): CA 53.583 53.583 55.267 -1.684 RESID 158 (K): CB 31.253 31.253 33.156 -1.903 RESID 158 (K): H 8.450 8.450 8.009 0.441 RESID 159 (E): N 126.095 126.095 121.488 4.607 RESID 159 (E): C 174.613 174.613 174.856 -0.243 RESID 159 (E): CA 53.043 53.043 53.667 -0.624 RESID 159 (E): CB 30.960 30.960 30.351 0.609 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.219 -0.238 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.885 3.402 RESID 161 (F): C 176.802 176.802 176.918 -0.116 RESID 161 (F): CA 62.535 62.535 62.397 0.138 RESID 161 (F): CB 38.448 38.448 39.762 -1.314 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.498 -1.486 RESID 162 (R): C 177.306 177.306 177.821 -0.515 RESID 162 (R): CA 59.309 59.309 59.117 0.192 RESID 162 (R): CB 28.973 28.973 29.020 -0.047 RESID 162 (R): H 8.971 8.971 8.278 0.693 RESID 163 (D): N 119.311 119.311 120.252 -0.941 RESID 163 (D): C 178.200 178.200 177.703 0.497 RESID 163 (D): CA 56.674 56.674 56.545 0.129 RESID 163 (D): CB 39.404 39.404 40.789 -1.385 RESID 163 (D): H 6.904 6.904 7.726 -0.822 RESID 164 (Y): N 124.751 124.751 121.830 2.921 RESID 164 (Y): C 175.827 175.827 177.618 -1.791 RESID 164 (Y): CA 59.022 59.022 60.898 -1.876 RESID 164 (Y): CB 37.334 37.334 38.217 -0.883 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.887 1.564 RESID 165 (V): C 177.809 177.809 177.714 0.095 RESID 165 (V): CA 65.890 65.890 66.815 -0.925 RESID 165 (V): CB 30.516 30.516 31.092 -0.576 RESID 165 (V): H 8.199 8.199 7.983 0.216 RESID 166 (D): N 117.911 117.911 119.453 -1.542 RESID 166 (D): C 178.810 178.810 178.609 0.201 RESID 166 (D): CA 57.211 57.211 57.400 -0.189 RESID 166 (D): CB 40.419 40.419 40.595 -0.176 RESID 166 (D): H 7.436 7.436 7.766 -0.330 RESID 167 (R): N 119.417 119.417 119.468 -0.051 RESID 167 (R): C 178.956 178.956 178.681 0.275 RESID 167 (R): CA 59.500 59.500 58.889 0.611 RESID 167 (R): CB 29.748 29.748 29.770 -0.022 RESID 167 (R): H 7.846 7.846 7.931 -0.085 RESID 168 (F): N 124.802 124.802 121.522 3.280 RESID 168 (F): C 177.173 177.173 177.073 0.100 RESID 168 (F): CA 61.738 61.738 61.913 -0.175 RESID 168 (F): CB 38.397 38.397 38.765 -0.368 RESID 168 (F): H 8.937 8.937 8.571 0.366 RESID 169 (Y): N 116.773 116.773 119.533 -2.760 RESID 169 (Y): C 178.933 178.933 177.328 1.605 RESID 169 (Y): CA 62.795 62.795 61.759 1.036 RESID 169 (Y): CB 36.463 36.463 38.585 -2.122 RESID 169 (Y): H 8.588 8.588 8.719 -0.131 RESID 170 (K): N 121.137 121.137 119.594 1.543 RESID 170 (K): C 179.460 179.460 178.968 0.492 RESID 170 (K): CA 59.469 59.469 59.861 -0.392 RESID 170 (K): CB 31.416 31.416 32.317 -0.901 RESID 170 (K): H 8.188 8.188 8.343 -0.155 RESID 171 (T): N 117.164 117.164 116.300 0.864 RESID 171 (T): C 175.757 175.757 176.548 -0.791 RESID 171 (T): CA 65.985 65.985 66.142 -0.157 RESID 171 (T): CB 67.866 67.866 68.639 -0.774 RESID 171 (T): H 7.593 7.593 7.859 -0.266 RESID 172 (L): N 122.652 122.652 122.465 0.187 RESID 172 (L): C 178.272 178.272 177.904 0.368 RESID 172 (L): CA 57.093 57.093 57.540 -0.447 RESID 172 (L): CB 41.061 41.061 41.429 -0.368 RESID 172 (L): H 7.822 7.822 8.050 -0.228 RESID 173 (R): N 116.836 116.836 117.961 -1.125 RESID 173 (R): C 177.861 177.861 177.623 0.238 RESID 173 (R): CA 57.454 57.454 58.303 -0.849 RESID 173 (R): CB 28.836 28.836 29.727 -0.891 RESID 173 (R): H 7.868 7.868 7.893 -0.025 RESID 174 (A): N 122.072 122.072 119.036 3.036 RESID 174 (A): C 178.754 178.754 177.237 1.517 RESID 174 (A): CA 53.140 53.140 52.320 0.820 RESID 174 (A): CB 17.696 17.696 19.120 -1.424 RESID 174 (A): H 7.502 7.502 7.256 0.246 RESID 175 (E): N 118.608 118.608 119.506 -0.898 RESID 175 (E): CA 56.862 56.862 55.510 1.352 RESID 175 (E): CB 29.061 29.061 30.547 -1.486 RESID 175 (E): H 7.891 7.891 7.353 0.538 RESID 176 (Q): C 176.010 176.010 174.638 1.372 RESID 176 (Q): CA 55.871 55.871 54.876 0.995 RESID 176 (Q): CB 27.612 27.612 27.078 0.534 RESID 177 (A): N 123.211 123.211 125.055 -1.844 RESID 177 (A): C 177.935 177.935 175.726 2.209 RESID 177 (A): CA 52.492 52.492 50.736 1.756 RESID 177 (A): CB 18.267 18.267 21.342 -3.075 RESID 177 (A): H 7.910 7.910 7.743 0.167 RESID 178 (S): N 114.405 114.405 114.606 -0.201 RESID 178 (S): C 174.829 174.829 176.522 -1.693 RESID 178 (S): CA 57.818 57.818 58.214 -0.396 RESID 178 (S): CB 63.324 63.324 64.349 -1.025 RESID 178 (S): H 8.050 8.050 8.442 -0.392 RESID 179 (Q): N 121.601 121.601 123.006 -1.405 RESID 179 (Q): CA 56.477 56.477 59.494 -3.017 RESID 179 (Q): CB 28.612 28.612 28.700 -0.088 RESID 179 (Q): H 8.387 8.387 9.087 -0.700 RESID 182 (K): C 177.038 177.038 178.846 -1.808 RESID 183 (N): N 119.440 119.440 118.918 0.522 RESID 183 (N): C 175.535 175.535 177.104 -1.569 RESID 183 (N): CA 53.510 53.510 56.073 -2.563 RESID 183 (N): CB 38.063 38.063 38.294 -0.231 RESID 183 (N): H 8.361 8.361 8.319 0.042 RESID 184 (A): N 123.874 123.874 122.133 1.741 RESID 184 (A): C 178.395 178.395 179.466 -1.071 RESID 184 (A): CA 53.252 53.252 55.099 -1.847 RESID 184 (A): CB 18.013 18.013 18.308 -0.295 RESID 184 (A): H 8.113 8.113 7.636 0.477 RESID 185 (A): N 122.374 122.374 121.263 1.111 RESID 185 (A): C 179.011 179.011 179.399 -0.388 RESID 185 (A): CA 52.991 52.991 55.597 -2.606 RESID 185 (A): CB 17.509 17.509 18.459 -0.950 RESID 185 (A): H 8.228 8.228 7.866 0.362 RESID 186 (T): N 114.868 114.868 111.397 3.471 RESID 186 (T): C 175.524 175.524 176.597 -1.073 RESID 186 (T): CA 64.805 64.805 65.913 -1.109 RESID 186 (T): CB 68.599 68.599 68.823 -0.224 RESID 186 (T): H 8.065 8.065 8.022 0.043 RESID 187 (E): N 120.429 120.429 121.087 -0.658 RESID 187 (E): C 177.966 177.966 177.773 0.193 RESID 187 (E): CA 59.121 59.121 58.608 0.513 RESID 187 (E): CB 28.388 28.388 30.296 -1.907 RESID 187 (E): H 8.501 8.501 8.164 0.337 RESID 188 (T): N 113.138 113.138 110.009 3.129 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 63.372 1.146 RESID 188 (T): CB 68.412 68.412 70.470 -2.058 RESID 188 (T): H 7.655 7.655 8.189 -0.534 RESID 189 (L): N 123.675 123.675 124.835 -1.160 RESID 189 (L): C 177.464 177.464 177.712 -0.248 RESID 189 (L): CA 57.020 57.020 57.934 -0.914 RESID 189 (L): CB 41.061 41.061 41.752 -0.691 RESID 189 (L): H 7.774 7.774 7.784 -0.010 RESID 190 (L): N 119.986 119.986 119.347 0.639 RESID 190 (L): C 180.380 180.380 177.878 2.502 RESID 190 (L): CA 57.020 57.020 57.345 -0.325 RESID 190 (L): CB 40.622 40.622 41.240 -0.618 RESID 190 (L): H 7.555 7.555 7.637 -0.082 RESID 191 (V): N 117.204 117.204 114.640 2.564 RESID 191 (V): C 177.419 177.419 178.822 -1.403 RESID 191 (V): CA 65.633 65.633 65.386 0.247 RESID 191 (V): CB 30.956 30.956 31.707 -0.751 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 121.349 -3.939 RESID 192 (Q): C 177.688 177.688 177.704 -0.016 RESID 192 (Q): CA 58.390 58.390 58.568 -0.178 RESID 192 (Q): CB 27.993 27.993 28.629 -0.636 RESID 192 (Q): H 7.833 7.833 8.573 -0.740 RESID 193 (N): N 115.828 115.828 115.266 0.562 RESID 193 (N): C 174.885 174.885 173.966 0.919 RESID 193 (N): CA 52.412 52.412 52.787 -0.375 RESID 193 (N): CB 37.762 37.762 39.215 -1.453 RESID 193 (N): H 7.754 7.754 8.440 -0.686 RESID 194 (A): N 124.973 124.973 122.642 2.331 RESID 194 (A): C 175.707 175.707 176.778 -1.071 RESID 194 (A): CA 51.299 51.299 51.933 -0.634 RESID 194 (A): CB 17.899 17.899 19.613 -1.714 RESID 194 (A): H 7.223 7.223 7.477 -0.254 RESID 195 (N): N 119.681 119.681 119.748 -0.067 RESID 195 (N): C 172.979 172.979 175.366 -2.387 RESID 195 (N): CA 50.977 50.977 52.240 -1.263 RESID 195 (N): CB 34.826 34.826 37.688 -2.862 RESID 195 (N): H 8.998 8.998 8.285 0.713 RESID 196 (P): C 178.957 178.957 178.181 0.776 RESID 196 (P): CA 66.313 66.313 66.031 0.282 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.202 -0.230 RESID 197 (D): C 179.114 179.114 178.254 0.860 RESID 197 (D): CA 56.882 56.882 56.286 0.596 RESID 197 (D): CB 40.323 40.323 40.743 -0.420 RESID 197 (D): H 7.626 7.626 9.224 -1.598 RESID 198 (C): N 116.920 116.920 119.990 -3.070 RESID 198 (C): C 176.548 176.548 176.003 0.545 RESID 198 (C): CA 63.112 63.112 61.536 1.575 RESID 198 (C): CB 27.065 27.065 27.723 -0.658 RESID 198 (C): H 8.484 8.484 7.958 0.526 RESID 199 (K): N 122.047 122.047 121.162 0.885 RESID 199 (K): C 178.115 178.115 178.575 -0.460 RESID 199 (K): CA 60.964 60.964 60.108 0.857 RESID 199 (K): CB 31.374 31.374 32.385 -1.010 RESID 199 (K): H 9.403 9.403 8.597 0.806 RESID 200 (T): N 113.368 113.368 112.652 0.716 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.761 0.458 RESID 200 (T): CB 68.305 68.305 68.408 -0.103 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.423 -1.251 RESID 202 (L): C 180.658 180.658 178.974 1.684 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.409 0.955 RESID 203 (K): C 178.347 178.347 177.103 1.244 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.575 -1.871 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.030 -0.521 RESID 204 (A): C 178.811 178.811 177.609 1.202 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.236 -1.670 RESID 205 (L): C 178.468 178.468 177.510 0.958 RESID 205 (L): CA 55.890 55.890 54.105 1.784 RESID 205 (L): CB 41.396 41.396 42.802 -1.406 RESID 205 (L): H 7.325 7.325 7.186 0.139 RESID 206 (G): N 104.977 104.977 107.517 -2.540 RESID 206 (G): C 171.732 171.732 175.021 -3.289 RESID 206 (G): CA 43.912 43.912 44.298 -0.386 RESID 206 (G): H 7.392 7.392 8.403 -1.011 RESID 207 (P): C 178.103 178.103 177.597 0.506 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.982 3.008 RESID 208 (G): C 174.548 174.548 173.578 0.970 RESID 208 (G): CA 44.911 44.911 44.447 0.465 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 123.894 -0.223 RESID 209 (A): C 177.737 177.737 177.194 0.543 RESID 209 (A): CA 52.003 52.003 52.596 -0.593 RESID 209 (A): CB 18.649 18.649 19.622 -0.973 RESID 209 (A): H 7.060 7.060 7.623 -0.563 RESID 210 (T): N 113.573 113.573 117.122 -3.549 RESID 210 (T): C 175.876 175.876 175.711 0.165 RESID 210 (T): CA 59.969 59.969 61.070 -1.101 RESID 210 (T): CB 70.921 70.921 70.163 0.758 RESID 210 (T): H 8.509 8.509 8.218 0.291 RESID 211 (L): N 122.818 122.818 125.829 -3.011 RESID 211 (L): C 179.156 179.156 178.404 0.752 RESID 211 (L): CA 57.717 57.717 58.340 -0.623 RESID 211 (L): CB 40.094 40.094 41.511 -1.417 RESID 211 (L): H 8.808 8.808 8.733 0.075 RESID 212 (E): N 117.954 117.954 118.407 -0.453 RESID 212 (E): C 179.562 179.562 179.002 0.560 RESID 212 (E): CA 59.912 59.912 60.109 -0.198 RESID 212 (E): CB 28.175 28.175 28.851 -0.676 RESID 212 (E): H 8.486 8.486 8.947 -0.461 RESID 213 (E): N 120.923 120.923 119.155 1.768 RESID 213 (E): C 180.145 180.145 179.221 0.924 RESID 213 (E): CA 59.008 59.008 59.351 -0.343 RESID 213 (E): CB 28.702 28.702 29.330 -0.628 RESID 213 (E): H 7.686 7.686 7.446 0.240 RESID 214 (M): N 120.367 120.367 119.093 1.274 RESID 214 (M): C 177.479 177.479 178.403 -0.924 RESID 214 (M): CA 59.799 59.799 59.761 0.038 RESID 214 (M): CB 32.189 32.189 32.680 -0.491 RESID 214 (M): H 8.438 8.438 8.436 0.002 RESID 215 (M): N 117.265 117.265 119.325 -2.060 RESID 215 (M): C 179.727 179.727 178.150 1.577 RESID 215 (M): CA 58.940 58.940 58.584 0.356 RESID 215 (M): CB 31.807 31.807 32.108 -0.301 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 114.949 2.116 RESID 216 (T): C 176.723 176.723 177.259 -0.536 RESID 216 (T): CA 66.075 66.075 66.574 -0.499 RESID 216 (T): CB 68.120 68.120 68.617 -0.497 RESID 216 (T): H 8.238 8.238 7.988 0.250 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.526 -0.500 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.313 -4.995 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.885 2.060 RESID 218 (C): CB 27.627 27.627 28.197 -0.570 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.580 0.969 RESID 219 (Q): C 176.515 176.515 176.310 0.205 RESID 219 (Q): CA 57.863 57.863 57.309 0.553 RESID 219 (Q): CB 27.685 27.685 28.907 -1.222 RESID 219 (Q): H 7.437 7.437 7.430 0.007 RESID 220 (G): N 110.115 110.115 114.012 -3.897 RESID 220 (G): C 174.546 174.546 174.050 0.496 RESID 220 (G): CA 44.931 44.931 45.419 -0.488 RESID 220 (G): H 8.555 8.555 8.702 -0.147 N HA C CA CB H RESID 3 (V): -0.389 ----- -0.291 -1.832 -2.164 -0.107 RESID 4 (Q): 0.703 ----- 1.025 0.136 -0.809 -0.257 RESID 5 (N): 0.998 ----- 0.016 -3.435 -0.934 0.035 RESID 6 (L): -2.872 ----- 1.352 -0.243 -1.431 -0.466 RESID 7 (Q): -1.581 ----- -0.077 0.241 -0.520 -0.455 RESID 8 (G): 0.641 ----- 0.242 -0.062 ----- 0.466 RESID 9 (Q): 1.031 ----- -0.331 -1.204 -0.672 -0.184 RESID 10 (M): -1.530 ----- -0.057 -0.662 -0.695 -0.216 RESID 11 (V): -3.625 ----- -0.050 0.287 -1.631 0.048 RESID 12 (H): -1.276 ----- ----- 0.765 0.927 0.140 RESID 13 (Q): -0.894 ----- -0.004 -0.440 0.604 0.164 RESID 14 (A): -2.930 ----- 0.123 -0.539 -1.580 -0.095 RESID 15 (I): -0.348 ----- -1.856 -0.240 -0.673 -0.264 RESID 16 (S): 1.216 ----- -0.003 -0.869 -1.183 -0.021 RESID 17 (P): ----- ----- 0.621 -0.380 -0.709 ----- RESID 18 (R): -0.017 ----- 0.674 -0.130 -0.576 0.257 RESID 19 (T): 1.120 ----- -0.749 -1.119 -0.713 0.232 RESID 20 (L): 0.044 ----- -0.277 -0.770 -1.267 -0.454 RESID 21 (N): -1.272 ----- -0.106 -0.900 -0.546 0.180 RESID 22 (A): -1.221 ----- ----- -0.686 -0.716 -0.341 RESID 23 (W): ----- ----- -2.201 -2.089 -0.538 ----- RESID 24 (V): 0.051 ----- 0.424 0.017 -0.548 0.088 RESID 25 (K): -3.459 ----- 0.056 -1.036 -1.532 0.180 RESID 26 (V): ----- ----- -0.353 -1.179 ----- ----- RESID 27 (V): 1.648 ----- 1.252 -0.834 -0.912 -0.141 RESID 28 (E): 1.020 ----- -0.625 -0.495 -0.539 0.605 RESID 29 (E): -2.140 ----- -0.357 -0.063 -0.343 -0.024 RESID 30 (K): -4.108 ----- 0.994 0.912 1.540 0.004 RESID 31 (A): 0.108 ----- -3.009 -1.979 -1.621 0.441 RESID 32 (F): 0.090 ----- 0.436 3.086 -1.203 -0.028 RESID 33 (S): -5.185 ----- -1.189 -0.388 0.198 -0.341 RESID 34 (P): ----- ----- 0.192 0.338 -1.012 ----- RESID 35 (E): 0.496 ----- -1.170 -0.653 0.289 -0.267 RESID 36 (V): -2.540 ----- -1.163 -1.520 -0.536 0.161 RESID 37 (I): -0.934 ----- 0.404 0.026 -1.428 -0.084 RESID 38 (P): ----- ----- 1.347 -1.045 -1.760 ----- RESID 39 (M): -0.766 ----- -1.095 0.055 -0.718 -0.589 RESID 40 (F): -0.123 ----- 1.457 -0.218 -1.248 -0.140 RESID 41 (S): 0.223 ----- 0.350 1.134 ----- 0.322 RESID 42 (A): -0.293 ----- 0.117 -0.283 -1.458 0.275 RESID 44 (S): 0.219 ----- 0.552 -0.048 -0.278 -0.197 RESID 45 (E): 1.958 ----- 0.561 0.208 -1.245 -0.174 RESID 46 (G): 3.537 ----- 0.559 0.176 ----- 0.638 RESID 47 (A): -4.623 ----- 1.204 0.660 -0.167 -0.090 RESID 48 (T): -6.641 ----- -0.102 -0.689 0.542 0.631 RESID 49 (P): ----- ----- -1.552 0.417 -1.929 ----- RESID 50 (Q): -0.834 ----- 0.916 0.684 0.075 0.102 RESID 51 (D): 0.072 ----- -0.808 -0.109 0.145 0.196 RESID 52 (L): 0.440 ----- -0.045 -0.354 -2.284 -0.273 RESID 53 (N): 0.720 ----- 0.526 -0.112 -1.752 0.217 RESID 54 (T): 2.157 ----- 0.248 -0.098 -1.196 0.362 RESID 55 (M): 0.095 ----- 0.097 0.382 -0.431 -0.075 RESID 56 (L): 0.049 ----- -0.111 -0.476 -1.184 0.474 RESID 57 (N): -1.007 ----- -0.252 -1.548 -1.167 -0.179 RESID 58 (T): -3.266 ----- -0.973 -1.626 -0.154 -0.344 RESID 59 (V): 5.055 ----- -1.001 2.047 -1.278 -0.206 RESID 60 (G): 2.645 ----- -0.837 -2.365 ----- 0.639 RESID 61 (G): 0.507 ----- -1.453 -1.075 ----- -0.183 RESID 62 (H): -2.777 ----- ----- -0.619 0.597 0.459 RESID 63 (Q): -4.824 ----- 1.116 0.296 -1.488 0.369 RESID 64 (A): 0.263 ----- 1.384 -0.582 -1.258 0.240 RESID 65 (A): 0.315 ----- -0.070 -0.595 -1.010 -0.298 RESID 66 (M): -3.016 ----- 1.389 -2.797 -2.900 -0.147 RESID 67 (Q): 1.267 ----- 0.175 -0.772 -1.928 -0.055 RESID 68 (M): 0.991 ----- 0.746 0.697 -0.165 -0.174 RESID 69 (L): 3.215 ----- -0.474 0.507 -0.428 -0.186 RESID 70 (K): -0.671 ----- 0.151 -0.851 -1.460 -0.047 RESID 71 (E): 1.311 ----- 0.112 -0.050 -0.792 0.231 RESID 72 (T): 0.359 ----- -0.530 -0.396 -0.577 0.073 RESID 73 (I): 0.883 ----- -0.759 -0.719 -0.881 -0.253 RESID 74 (N): -0.670 ----- 1.225 -0.952 -1.319 -0.359 RESID 75 (E): 2.095 ----- 0.813 -0.644 -1.053 0.061 RESID 76 (E): 2.097 ----- 0.971 -0.689 -2.308 -0.006 RESID 77 (A): 3.024 ----- -0.689 -0.435 -1.339 0.307 RESID 78 (A): -0.495 ----- 1.134 -0.399 -1.476 -0.236 RESID 79 (E): 2.000 ----- 0.101 -0.864 -1.249 -0.032 RESID 80 (W): -1.365 ----- 1.626 0.601 -0.874 -0.447 RESID 81 (D): 1.310 ----- 0.171 0.237 -1.434 -0.015 RESID 82 (R): 2.330 ----- -0.454 0.511 -0.430 0.367 RESID 83 (L): -0.554 ----- -0.458 -1.737 -0.768 -0.174 RESID 84 (H): 1.672 ----- ----- -0.068 -2.314 -0.131 RESID 85 (P): ----- ----- 0.434 0.230 -1.282 ----- RESID 86 (V): 1.047 ----- 0.932 -0.909 -0.251 -0.126 RESID 87 (H): -0.077 ----- ----- -0.063 -1.625 0.313 RESID 88 (A): -0.654 ----- -0.410 -0.690 -1.081 -0.074 RESID 89 (G): 0.199 ----- -1.703 -0.119 ----- -0.290 RESID 90 (P): ----- ----- 0.685 0.014 -1.230 ----- RESID 91 (I): 0.095 ----- -0.350 -0.046 -0.190 0.042 RESID 92 (A): 0.142 ----- -1.899 -0.870 -1.443 -0.102 RESID 93 (P): ----- ----- 0.981 -0.875 -1.247 ----- RESID 94 (G): 8.566 ----- 0.352 -0.040 ----- 0.476 RESID 95 (Q): 1.509 ----- 0.053 -0.185 -2.541 -0.101 RESID 96 (M): 1.317 ----- 0.627 0.033 -1.651 0.014 RESID 97 (R): -2.918 ----- -0.962 -1.699 -2.358 0.084 RESID 98 (E): -1.575 ----- -0.466 -1.035 -0.879 -0.089 RESID 99 (P): ----- ----- 0.844 0.209 ----- ----- RESID 100 (R): 1.720 ----- -0.002 -2.357 -2.122 1.148 RESID 101 (G): 7.919 ----- -0.016 0.636 ----- 2.365 RESID 102 (S): -0.470 ----- 1.116 -0.710 -1.004 0.776 RESID 103 (D): -0.464 ----- 1.714 -0.612 0.229 -0.046 RESID 104 (I): 7.078 ----- -3.805 1.290 -1.722 -0.093 RESID 105 (A): -5.702 ----- -0.328 -1.539 -1.549 -0.653 RESID 106 (G): -4.333 ----- -1.768 -0.816 ----- -0.373 RESID 107 (T): -1.351 ----- 1.228 -1.476 -0.745 0.233 RESID 108 (T): -5.410 ----- -0.704 -1.138 -0.909 -0.519 RESID 109 (S): -3.605 ----- 0.912 -3.587 1.206 -0.858 RESID 110 (T): -3.821 ----- 0.430 -2.481 0.549 0.458 RESID 111 (L): -2.758 ----- -0.055 -1.247 -1.532 0.141 RESID 112 (Q): -1.799 ----- 1.780 -0.587 -0.906 -0.644 RESID 113 (E): 2.517 ----- -1.291 -0.976 -0.372 -0.880 RESID 114 (Q): -1.392 ----- -0.534 0.210 -1.972 -0.267 RESID 115 (I): -1.593 ----- 1.407 0.195 -0.459 -0.068 RESID 116 (G): 3.315 ----- -0.722 -0.144 ----- -0.123 RESID 117 (W): -1.586 ----- 0.699 1.931 -2.449 0.156 RESID 118 (M): -1.151 ----- 0.113 0.437 0.899 0.091 RESID 119 (T): -4.321 ----- -0.761 -0.831 -0.113 -0.006 RESID 120 (H): 0.085 ----- ----- -0.282 -3.091 -0.599 RESID 121 (N): -0.667 ----- -1.251 -2.369 0.677 -0.357 RESID 123 (P): ----- ----- 1.238 0.467 -0.449 ----- RESID 124 (I): 0.573 ----- 1.576 0.661 -1.177 -0.384 RESID 125 (P): ----- ----- -0.090 0.378 -2.260 ----- RESID 126 (V): -2.815 ----- -0.637 -0.183 -0.830 0.919 RESID 127 (G): -1.829 ----- -0.922 -0.490 ----- -0.709 RESID 128 (E): -0.388 ----- 0.781 -1.162 -1.051 -0.082 RESID 129 (I): 1.449 ----- -1.148 -0.143 -0.500 0.062 RESID 130 (Y): -2.299 ----- 1.171 -4.653 -1.961 -0.467 RESID 131 (K): -2.715 ----- -0.846 0.215 -1.096 0.076 RESID 132 (R): -1.622 ----- 0.424 -0.132 -1.670 -0.325 RESID 133 (W): 3.681 ----- -0.526 -0.883 -0.114 0.302 RESID 134 (I): -0.349 ----- -0.044 -0.803 -0.544 0.453 RESID 135 (I): 1.554 ----- 0.382 0.386 -1.097 0.604 RESID 136 (L): 2.001 ----- 1.835 0.329 -1.092 -0.019 RESID 137 (G): 1.533 ----- -0.567 -0.035 ----- 0.117 RESID 138 (L): 0.554 ----- 0.215 -0.174 -0.594 1.012 RESID 139 (N): 0.210 ----- 0.381 0.016 0.192 0.287 RESID 140 (K): -0.848 ----- -0.116 1.056 -0.403 -0.059 RESID 141 (I): 0.020 ----- 0.748 -0.821 -0.680 -0.001 RESID 142 (V): -1.585 ----- 1.736 -0.688 -1.158 0.275 RESID 143 (R): 0.521 ----- -0.365 -0.559 -1.427 -0.458 RESID 144 (M): 0.757 ----- 0.145 -0.477 -1.743 0.075 RESID 145 (Y): 0.112 ----- 1.345 -1.850 0.619 -0.240 RESID 146 (S): 1.356 ----- ----- -0.792 -1.679 -0.418 RESID 147 (P): ----- ----- 1.498 -0.004 -1.386 ----- RESID 148 (T): 1.549 ----- 1.269 0.769 -1.265 0.680 RESID 149 (S): 0.445 ----- 3.247 -1.548 -0.427 -0.550 RESID 150 (I): 3.798 ----- 0.820 -0.586 -0.873 0.684 RESID 151 (L): -3.671 ----- 1.225 -1.524 -0.843 -0.514 RESID 152 (D): 3.907 ----- 0.246 0.659 1.193 -0.709 RESID 153 (I): -1.595 ----- -0.936 -1.233 -1.062 -0.106 RESID 154 (R): -1.643 ----- 0.709 -0.189 -1.016 0.238 RESID 155 (Q): 1.808 ----- 0.868 -0.782 -2.650 0.004 RESID 156 (G): 3.390 ----- -1.397 1.273 ----- 0.896 RESID 157 (P): ----- ----- -0.488 0.545 -2.427 ----- RESID 158 (K): -1.609 ----- -0.165 -1.684 -1.903 0.441 RESID 159 (E): 4.607 ----- -0.243 -0.624 0.609 -0.621 RESID 160 (P): ----- ----- 0.597 -0.238 -0.572 ----- RESID 161 (F): 3.402 ----- -0.116 0.138 -1.314 0.227 RESID 162 (R): -1.486 ----- -0.515 0.192 -0.047 0.693 RESID 163 (D): -0.941 ----- 0.497 0.129 -1.385 -0.822 RESID 164 (Y): 2.921 ----- -1.791 -1.876 -0.883 -0.079 RESID 165 (V): 1.564 ----- 0.095 -0.925 -0.576 0.216 RESID 166 (D): -1.542 ----- 0.201 -0.189 -0.176 -0.330 RESID 167 (R): -0.051 ----- 0.275 0.611 -0.022 -0.085 RESID 168 (F): 3.280 ----- 0.100 -0.175 -0.368 0.366 RESID 169 (Y): -2.760 ----- 1.605 1.036 -2.122 -0.131 RESID 170 (K): 1.543 ----- 0.492 -0.392 -0.901 -0.155 RESID 171 (T): 0.864 ----- -0.791 -0.157 -0.774 -0.266 RESID 172 (L): 0.187 ----- 0.368 -0.447 -0.368 -0.228 RESID 173 (R): -1.125 ----- 0.238 -0.849 -0.891 -0.025 RESID 174 (A): 3.036 ----- 1.517 0.820 -1.424 0.246 RESID 175 (E): -0.898 ----- ----- 1.352 -1.486 0.538 RESID 176 (Q): ----- ----- 1.372 0.995 0.534 ----- RESID 177 (A): -1.844 ----- 2.209 1.756 -3.075 0.167 RESID 178 (S): -0.201 ----- -1.693 -0.396 -1.025 -0.392 RESID 179 (Q): -1.405 ----- ----- -3.017 -0.088 -0.700 RESID 182 (K): ----- ----- -1.808 ----- ----- ----- RESID 183 (N): 0.522 ----- -1.569 -2.563 -0.231 0.042 RESID 184 (A): 1.741 ----- -1.071 -1.847 -0.295 0.477 RESID 185 (A): 1.111 ----- -0.388 -2.606 -0.950 0.362 RESID 186 (T): 3.471 ----- -1.073 -1.109 -0.224 0.043 RESID 187 (E): -0.658 ----- 0.193 0.513 -1.907 0.337 RESID 188 (T): 3.129 ----- 0.552 1.146 -2.058 -0.534 RESID 189 (L): -1.160 ----- -0.248 -0.914 -0.691 -0.010 RESID 190 (L): 0.639 ----- 2.502 -0.325 -0.618 -0.082 RESID 191 (V): 2.564 ----- -1.403 0.247 -0.751 -0.084 RESID 192 (Q): -3.939 ----- -0.016 -0.178 -0.636 -0.740 RESID 193 (N): 0.562 ----- 0.919 -0.375 -1.453 -0.686 RESID 194 (A): 2.331 ----- -1.071 -0.634 -1.714 -0.254 RESID 195 (N): -0.067 ----- -2.387 -1.263 -2.862 0.713 RESID 196 (P): ----- ----- 0.776 0.282 -0.610 ----- RESID 197 (D): -0.230 ----- 0.860 0.596 -0.420 -1.598 RESID 198 (C): -3.070 ----- 0.545 1.575 -0.658 0.526 RESID 199 (K): 0.885 ----- -0.460 0.857 -1.010 0.806 RESID 200 (T): 0.716 ----- -0.140 0.458 -0.103 -0.188 RESID 201 (I): 0.998 ----- 0.118 -0.004 -0.586 -0.341 RESID 202 (L): -1.251 ----- 1.684 -0.627 -0.445 -0.082 RESID 203 (K): 0.955 ----- 1.244 0.393 -1.871 -0.048 RESID 204 (A): -0.521 ----- 1.202 1.148 -1.833 -0.344 RESID 205 (L): -1.670 ----- 0.958 1.784 -1.406 0.139 RESID 206 (G): -2.540 ----- -3.289 -0.386 ----- -1.011 RESID 207 (P): ----- ----- 0.506 -0.902 -1.159 ----- RESID 208 (G): 3.008 ----- 0.970 0.465 ----- 0.370 RESID 209 (A): -0.223 ----- 0.543 -0.593 -0.973 -0.563 RESID 210 (T): -3.549 ----- 0.165 -1.101 0.758 0.291 RESID 211 (L): -3.011 ----- 0.752 -0.623 -1.417 0.075 RESID 212 (E): -0.453 ----- 0.560 -0.198 -0.676 -0.461 RESID 213 (E): 1.768 ----- 0.924 -0.343 -0.628 0.240 RESID 214 (M): 1.274 ----- -0.924 0.038 -0.491 0.002 RESID 215 (M): -2.060 ----- 1.577 0.356 -0.301 0.276 RESID 216 (T): 2.116 ----- -0.536 -0.499 -0.497 0.250 RESID 217 (A): -1.282 ----- 0.991 -0.015 -0.500 -0.276 RESID 218 (C): -4.995 ----- 1.514 2.060 -0.570 -0.343 RESID 219 (Q): 0.969 ----- 0.205 0.553 -1.222 0.007 RESID 220 (G): -3.897 ----- 0.496 -0.488 ----- -0.147 DATA CS_STAT_INFO N RMS: 2.388 ppm Count: 196 Average Difference: 0.072 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 206 Average Difference: -0.104 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 214 Average Difference: 0.359 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 196 Average Difference: 0.939 +/- 0.859 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 196 Average Difference: 0.005 +/- 0.437 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.105 4.686 RESID 2 (I): C 175.063 175.063 174.699 0.364 RESID 2 (I): CA 60.065 60.065 59.785 0.280 RESID 2 (I): CB 36.867 36.867 41.199 -4.332 RESID 2 (I): H 8.831 8.831 8.025 0.806 RESID 3 (V): N 123.354 123.354 123.747 -0.393 RESID 3 (V): C 173.617 173.617 173.904 -0.287 RESID 3 (V): CA 58.823 58.823 60.684 -1.861 RESID 3 (V): CB 34.329 34.329 36.487 -2.158 RESID 3 (V): H 8.860 8.860 8.976 -0.116 RESID 4 (Q): N 122.481 122.481 121.795 0.686 RESID 4 (Q): C 176.888 176.888 175.851 1.037 RESID 4 (Q): CA 54.550 54.550 54.408 0.142 RESID 4 (Q): CB 29.830 29.830 30.634 -0.804 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.954 0.993 RESID 5 (N): C 177.119 177.119 177.104 0.015 RESID 5 (N): CA 50.735 50.735 54.169 -3.434 RESID 5 (N): CB 38.044 38.044 38.986 -0.942 RESID 5 (N): H 8.826 8.826 8.786 0.040 RESID 6 (L): N 119.183 119.183 122.085 -2.902 RESID 6 (L): C 178.117 178.117 176.821 1.296 RESID 6 (L): CA 56.988 56.988 57.211 -0.223 RESID 6 (L): CB 40.486 40.486 41.920 -1.435 RESID 6 (L): H 8.105 8.105 8.568 -0.463 RESID 7 (Q): N 116.388 116.388 117.948 -1.560 RESID 7 (Q): C 176.227 176.227 176.280 -0.053 RESID 7 (Q): CA 55.791 55.791 55.598 0.193 RESID 7 (Q): CB 27.704 27.704 28.377 -0.673 RESID 7 (Q): H 7.501 7.501 7.959 -0.458 RESID 8 (G): N 108.183 108.183 107.599 0.584 RESID 8 (G): C 174.173 174.173 173.916 0.257 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.564 0.462 RESID 9 (Q): N 120.487 120.487 119.455 1.032 RESID 9 (Q): C 175.131 175.131 175.456 -0.325 RESID 9 (Q): CA 53.886 53.886 55.083 -1.197 RESID 9 (Q): CB 28.735 28.735 29.402 -0.667 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.734 -1.524 RESID 10 (M): C 175.932 175.932 175.995 -0.063 RESID 10 (M): CA 53.785 53.785 54.377 -0.591 RESID 10 (M): CB 30.347 30.347 31.013 -0.666 RESID 10 (M): H 8.400 8.400 8.613 -0.213 RESID 11 (V): N 120.416 120.416 123.990 -3.574 RESID 11 (V): C 174.205 174.205 174.189 0.016 RESID 11 (V): CA 59.235 59.235 58.977 0.258 RESID 11 (V): CB 34.596 34.596 36.265 -1.669 RESID 11 (V): H 9.040 9.040 8.987 0.053 RESID 12 (H): N 121.909 121.909 123.446 -1.537 RESID 12 (H): CA 56.870 56.870 55.537 1.333 RESID 12 (H): CB 31.668 31.668 30.766 0.902 RESID 12 (H): H 8.642 8.642 8.465 0.177 RESID 13 (Q): N 126.082 126.082 127.012 -0.930 RESID 13 (Q): C 173.720 173.720 173.523 0.197 RESID 13 (Q): CA 53.626 53.626 53.857 -0.231 RESID 13 (Q): CB 31.475 31.475 30.819 0.656 RESID 13 (Q): H 7.896 7.896 7.826 0.070 RESID 14 (A): N 125.781 125.781 128.198 -2.417 RESID 14 (A): C 178.131 178.131 177.929 0.202 RESID 14 (A): CA 51.739 51.739 52.349 -0.611 RESID 14 (A): CB 18.009 18.009 19.507 -1.498 RESID 14 (A): H 8.247 8.247 8.142 0.105 RESID 15 (I): N 121.877 121.877 122.220 -0.343 RESID 15 (I): C 174.650 174.650 176.525 -1.875 RESID 15 (I): CA 61.603 61.603 61.886 -0.283 RESID 15 (I): CB 37.613 37.613 38.293 -0.680 RESID 15 (I): H 8.202 8.202 8.482 -0.280 RESID 16 (S): N 123.697 123.697 122.475 1.222 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.702 -0.866 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.410 -0.026 RESID 17 (P): C 178.827 178.827 178.110 0.717 RESID 17 (P): CA 64.869 64.869 65.217 -0.348 RESID 17 (P): CB 31.142 31.142 31.869 -0.727 RESID 18 (R): N 116.504 116.504 116.582 -0.078 RESID 18 (R): C 179.351 179.351 178.675 0.676 RESID 18 (R): CA 58.833 58.833 59.289 -0.456 RESID 18 (R): CB 28.926 28.926 29.544 -0.619 RESID 18 (R): H 7.897 7.897 7.636 0.261 RESID 19 (T): N 119.908 119.908 118.735 1.173 RESID 19 (T): C 175.817 175.817 176.515 -0.698 RESID 19 (T): CA 65.762 65.762 66.842 -1.080 RESID 19 (T): CB 67.762 67.762 68.456 -0.694 RESID 19 (T): H 7.618 7.618 7.386 0.232 RESID 20 (L): N 121.346 121.346 121.308 0.038 RESID 20 (L): C 178.591 178.591 178.870 -0.279 RESID 20 (L): CA 57.830 57.830 58.601 -0.771 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.603 -1.272 RESID 21 (N): C 177.526 177.526 177.631 -0.105 RESID 21 (N): CA 55.679 55.679 56.595 -0.916 RESID 21 (N): CB 37.657 37.657 38.202 -0.545 RESID 21 (N): H 8.517 8.517 8.334 0.183 RESID 22 (A): N 122.526 122.526 123.743 -1.217 RESID 22 (A): CA 54.428 54.428 55.115 -0.687 RESID 22 (A): CB 17.409 17.409 18.127 -0.718 RESID 22 (A): H 7.702 7.702 8.041 -0.339 RESID 23 (W): C 175.906 175.906 178.109 -2.203 RESID 23 (W): CA 58.122 58.122 60.199 -2.077 RESID 23 (W): CB 29.341 29.341 29.892 -0.551 RESID 24 (V): N 118.480 118.480 118.378 0.102 RESID 24 (V): C 178.306 178.306 177.869 0.437 RESID 24 (V): CA 66.097 66.097 66.072 0.025 RESID 24 (V): CB 30.675 30.675 31.220 -0.544 RESID 24 (V): H 8.221 8.221 8.131 0.090 RESID 25 (K): N 118.035 118.035 121.501 -3.466 RESID 25 (K): C 178.704 178.704 178.637 0.067 RESID 25 (K): CA 58.386 58.386 59.418 -1.032 RESID 25 (K): CB 30.792 30.792 32.327 -1.535 RESID 25 (K): H 7.698 7.698 7.520 0.178 RESID 26 (V): C 177.469 177.469 177.811 -0.342 RESID 26 (V): CA 65.601 65.601 66.786 -1.185 RESID 27 (V): N 120.533 120.533 118.875 1.658 RESID 27 (V): C 179.017 179.017 177.761 1.256 RESID 27 (V): CA 65.302 65.302 66.135 -0.833 RESID 27 (V): CB 29.846 29.846 30.756 -0.910 RESID 27 (V): H 7.246 7.246 7.386 -0.140 RESID 28 (E): N 119.999 119.999 118.980 1.019 RESID 28 (E): C 178.548 178.548 179.170 -0.622 RESID 28 (E): CA 58.829 58.829 59.322 -0.493 RESID 28 (E): CB 28.996 28.996 29.533 -0.537 RESID 28 (E): H 8.163 8.163 7.555 0.608 RESID 29 (E): N 116.358 116.358 118.492 -2.134 RESID 29 (E): C 178.425 178.425 178.777 -0.352 RESID 29 (E): CA 58.042 58.042 58.101 -0.059 RESID 29 (E): CB 29.953 29.953 30.294 -0.341 RESID 29 (E): H 8.002 8.002 8.024 -0.022 RESID 30 (K): N 115.943 115.943 120.057 -4.114 RESID 30 (K): C 176.723 176.723 175.728 0.995 RESID 30 (K): CA 54.979 54.979 54.063 0.916 RESID 30 (K): CB 31.428 31.428 29.887 1.542 RESID 30 (K): H 8.310 8.310 8.303 0.007 RESID 31 (A): N 123.665 123.665 123.559 0.106 RESID 31 (A): C 174.015 174.015 177.034 -3.019 RESID 31 (A): CA 52.642 52.642 54.637 -1.995 RESID 31 (A): CB 16.588 16.588 18.244 -1.656 RESID 31 (A): H 7.781 7.781 7.341 0.440 RESID 32 (F): N 113.862 113.862 113.749 0.113 RESID 32 (F): C 174.661 174.661 174.239 0.422 RESID 32 (F): CA 57.609 57.609 54.655 2.954 RESID 32 (F): CB 36.578 36.578 37.919 -1.341 RESID 32 (F): H 7.179 7.179 7.248 -0.069 RESID 33 (S): N 114.864 114.864 120.039 -5.175 RESID 33 (S): C 173.330 173.330 174.507 -1.177 RESID 33 (S): CA 56.575 56.575 56.931 -0.356 RESID 33 (S): CB 62.710 62.710 62.493 0.217 RESID 33 (S): H 7.105 7.105 7.440 -0.335 RESID 34 (P): C 178.587 178.587 178.399 0.188 RESID 34 (P): CA 65.758 65.758 65.419 0.339 RESID 34 (P): CB 30.853 30.853 31.858 -1.005 RESID 35 (E): N 116.240 116.240 115.737 0.503 RESID 35 (E): C 177.344 177.344 178.508 -1.164 RESID 35 (E): CA 58.325 58.325 59.007 -0.682 RESID 35 (E): CB 28.896 28.896 28.625 0.271 RESID 35 (E): H 8.506 8.506 8.764 -0.258 RESID 36 (V): N 117.206 117.206 119.736 -2.530 RESID 36 (V): C 176.812 176.812 177.978 -1.166 RESID 36 (V): CA 64.643 64.643 66.146 -1.503 RESID 36 (V): CB 30.708 30.708 31.241 -0.533 RESID 36 (V): H 8.179 8.179 8.017 0.162 RESID 37 (I): N 119.576 119.576 120.527 -0.951 RESID 37 (I): C 175.364 175.364 174.957 0.407 RESID 37 (I): CA 67.294 67.294 67.268 0.026 RESID 37 (I): CB 34.031 34.031 35.465 -1.433 RESID 37 (I): H 7.438 7.438 7.523 -0.085 RESID 38 (P): C 180.208 180.208 178.859 1.349 RESID 38 (P): CA 64.991 64.991 66.036 -1.045 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.201 -0.788 RESID 39 (M): C 177.328 177.328 178.424 -1.096 RESID 39 (M): CA 57.774 57.774 57.761 0.013 RESID 39 (M): CB 31.107 31.107 31.840 -0.733 RESID 39 (M): H 7.024 7.024 7.610 -0.586 RESID 40 (F): N 120.989 120.989 121.116 -0.127 RESID 40 (F): C 178.739 178.739 177.316 1.423 RESID 40 (F): CA 61.458 61.458 61.602 -0.144 RESID 40 (F): CB 37.571 37.571 38.789 -1.218 RESID 40 (F): H 8.736 8.736 8.877 -0.141 RESID 41 (S): N 114.834 114.834 114.589 0.245 RESID 41 (S): C 175.784 175.784 175.438 0.346 RESID 41 (S): CA 61.979 61.979 60.838 1.141 RESID 41 (S): H 8.329 8.329 7.998 0.331 RESID 42 (A): N 122.458 122.458 122.751 -0.293 RESID 42 (A): C 180.324 180.324 180.205 0.119 RESID 42 (A): CA 54.372 54.372 54.656 -0.284 RESID 42 (A): CB 17.418 17.418 18.874 -1.456 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.389 0.279 RESID 44 (S): C 174.789 174.789 174.241 0.548 RESID 44 (S): CA 57.032 57.032 57.080 -0.048 RESID 44 (S): CB 62.801 62.801 63.057 -0.256 RESID 44 (S): H 7.079 7.079 7.280 -0.201 RESID 45 (E): N 125.622 125.622 123.685 1.937 RESID 45 (E): C 178.227 178.227 177.671 0.556 RESID 45 (E): CA 57.752 57.752 57.550 0.202 RESID 45 (E): CB 28.288 28.288 29.532 -1.244 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.304 3.524 RESID 46 (G): C 174.318 174.318 173.762 0.556 RESID 46 (G): CA 45.438 45.438 45.265 0.173 RESID 46 (G): H 9.212 9.212 8.577 0.635 RESID 47 (A): N 120.284 120.284 124.904 -4.620 RESID 47 (A): C 178.457 178.457 177.281 1.176 RESID 47 (A): CA 52.699 52.699 52.028 0.671 RESID 47 (A): CB 19.291 19.291 19.434 -0.143 RESID 47 (A): H 7.416 7.416 7.508 -0.092 RESID 48 (T): N 109.449 109.449 116.008 -6.559 RESID 48 (T): C 174.625 174.625 174.713 -0.088 RESID 48 (T): CA 59.499 59.499 60.268 -0.769 RESID 48 (T): CB 68.913 68.913 68.429 0.484 RESID 48 (T): H 8.718 8.718 8.032 0.686 RESID 49 (P): C 176.943 176.943 178.497 -1.554 RESID 49 (P): CA 66.751 66.751 66.307 0.444 RESID 49 (P): CB 29.736 29.736 31.656 -1.920 RESID 50 (Q): N 116.424 116.424 117.326 -0.902 RESID 50 (Q): C 178.919 178.919 177.956 0.963 RESID 50 (Q): CA 59.693 59.693 59.030 0.663 RESID 50 (Q): CB 28.084 28.084 28.012 0.072 RESID 50 (Q): H 8.342 8.342 8.328 0.014 RESID 51 (D): N 120.826 120.826 120.760 0.066 RESID 51 (D): C 178.224 178.224 179.026 -0.802 RESID 51 (D): CA 57.228 57.228 57.311 -0.083 RESID 51 (D): CB 40.617 40.617 40.448 0.169 RESID 51 (D): H 7.919 7.919 7.675 0.244 RESID 52 (L): N 120.317 120.317 119.918 0.399 RESID 52 (L): C 178.982 178.982 178.943 0.039 RESID 52 (L): CA 57.690 57.690 58.128 -0.438 RESID 52 (L): CB 39.442 39.442 41.737 -2.295 RESID 52 (L): H 8.039 8.039 8.295 -0.256 RESID 53 (N): N 118.163 118.163 117.430 0.733 RESID 53 (N): C 178.149 178.149 177.619 0.530 RESID 53 (N): CA 56.040 56.040 56.157 -0.117 RESID 53 (N): CB 36.716 36.716 38.465 -1.749 RESID 53 (N): H 8.595 8.595 8.371 0.224 RESID 54 (T): N 120.183 120.183 118.014 2.169 RESID 54 (T): C 177.093 177.093 176.853 0.240 RESID 54 (T): CA 66.747 66.747 66.840 -0.093 RESID 54 (T): CB 67.605 67.605 68.796 -1.191 RESID 54 (T): H 8.362 8.362 7.994 0.368 RESID 55 (M): N 120.374 120.374 120.281 0.093 RESID 55 (M): C 179.477 179.477 179.387 0.090 RESID 55 (M): CA 59.922 59.922 59.550 0.372 RESID 55 (M): CB 32.091 32.091 32.542 -0.452 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.980 0.054 RESID 56 (L): C 178.977 178.977 179.083 -0.106 RESID 56 (L): CA 57.690 57.690 58.170 -0.480 RESID 56 (L): CB 40.223 40.223 41.411 -1.188 RESID 56 (L): H 8.525 8.525 8.054 0.471 RESID 57 (N): N 116.447 116.447 117.460 -1.013 RESID 57 (N): C 177.102 177.102 177.335 -0.233 RESID 57 (N): CA 54.773 54.773 56.328 -1.555 RESID 57 (N): CB 37.490 37.490 38.649 -1.159 RESID 57 (N): H 8.375 8.375 8.553 -0.178 RESID 58 (T): N 111.724 111.724 115.005 -3.281 RESID 58 (T): C 174.958 174.958 175.927 -0.969 RESID 58 (T): CA 63.653 63.653 65.272 -1.619 RESID 58 (T): CB 68.986 68.986 69.135 -0.149 RESID 58 (T): H 7.483 7.483 7.825 -0.342 RESID 59 (V): N 120.153 120.153 115.092 5.061 RESID 59 (V): C 175.994 175.994 176.989 -0.995 RESID 59 (V): CA 62.564 62.564 60.510 2.054 RESID 59 (V): CB 30.523 30.523 31.794 -1.271 RESID 59 (V): H 7.307 7.307 7.505 -0.198 RESID 60 (G): N 113.309 113.309 110.662 2.647 RESID 60 (G): C 174.472 174.472 175.309 -0.837 RESID 60 (G): CA 44.892 44.892 47.256 -2.364 RESID 60 (G): H 8.197 8.197 7.553 0.644 RESID 61 (G): N 108.981 108.981 108.482 0.499 RESID 61 (G): C 173.931 173.931 175.390 -1.459 RESID 61 (G): CA 44.938 44.938 46.014 -1.076 RESID 61 (G): H 8.205 8.205 8.385 -0.180 RESID 62 (H): N 119.423 119.423 122.204 -2.781 RESID 62 (H): CA 55.375 55.375 55.996 -0.621 RESID 62 (H): CB 28.338 28.338 27.752 0.586 RESID 62 (H): H 8.249 8.249 7.790 0.459 RESID 63 (Q): N 120.112 120.112 125.001 -4.889 RESID 63 (Q): C 178.619 178.619 177.560 1.059 RESID 63 (Q): CA 60.016 60.016 59.672 0.344 RESID 63 (Q): CB 27.470 27.470 28.950 -1.480 RESID 63 (Q): H 8.312 8.312 7.947 0.365 RESID 64 (A): N 122.070 122.070 121.965 0.105 RESID 64 (A): C 180.645 180.645 179.300 1.345 RESID 64 (A): CA 54.363 54.363 54.926 -0.563 RESID 64 (A): CB 16.830 16.830 17.990 -1.160 RESID 64 (A): H 8.646 8.646 8.483 0.163 RESID 65 (A): N 122.101 122.101 121.854 0.247 RESID 65 (A): C 179.165 179.165 179.231 -0.066 RESID 65 (A): CA 54.323 54.323 54.898 -0.575 RESID 65 (A): CB 17.403 17.403 18.442 -1.039 RESID 65 (A): H 7.938 7.938 8.245 -0.307 RESID 66 (M): N 115.922 115.922 118.950 -3.028 RESID 66 (M): C 179.437 179.437 178.050 1.387 RESID 66 (M): CA 56.210 56.210 58.992 -2.781 RESID 66 (M): CB 29.680 29.680 32.572 -2.892 RESID 66 (M): H 8.328 8.328 8.480 -0.152 RESID 67 (Q): N 120.598 120.598 119.324 1.274 RESID 67 (Q): C 178.374 178.374 178.198 0.176 RESID 67 (Q): CA 58.420 58.420 59.193 -0.773 RESID 67 (Q): CB 26.882 26.882 28.820 -1.938 RESID 67 (Q): H 8.174 8.174 8.239 -0.065 RESID 68 (M): N 119.693 119.693 118.705 0.988 RESID 68 (M): C 179.669 179.669 178.927 0.742 RESID 68 (M): CA 58.406 58.406 57.727 0.679 RESID 68 (M): CB 31.717 31.717 31.896 -0.179 RESID 68 (M): H 7.557 7.557 7.737 -0.180 RESID 69 (L): N 123.248 123.248 120.037 3.211 RESID 69 (L): C 178.454 178.454 178.928 -0.474 RESID 69 (L): CA 58.521 58.521 58.015 0.506 RESID 69 (L): CB 40.712 40.712 41.147 -0.435 RESID 69 (L): H 8.287 8.287 8.473 -0.186 RESID 70 (K): N 119.528 119.528 120.201 -0.673 RESID 70 (K): C 178.891 178.891 178.741 0.150 RESID 70 (K): CA 59.369 59.369 60.222 -0.853 RESID 70 (K): CB 30.800 30.800 32.257 -1.457 RESID 70 (K): H 8.306 8.306 8.351 -0.045 RESID 71 (E): N 119.059 119.059 117.764 1.295 RESID 71 (E): C 179.464 179.464 179.347 0.117 RESID 71 (E): CA 59.103 59.103 59.184 -0.082 RESID 71 (E): CB 28.395 28.395 29.215 -0.820 RESID 71 (E): H 8.163 8.163 7.932 0.231 RESID 72 (T): N 117.976 117.976 117.596 0.380 RESID 72 (T): C 175.916 175.916 176.451 -0.535 RESID 72 (T): CA 66.907 66.907 67.304 -0.397 RESID 72 (T): CB 68.163 68.163 68.739 -0.576 RESID 72 (T): H 7.794 7.794 7.724 0.070 RESID 73 (I): N 122.293 122.293 121.342 0.951 RESID 73 (I): C 176.844 176.844 177.580 -0.736 RESID 73 (I): CA 65.347 65.347 66.041 -0.694 RESID 73 (I): CB 37.020 37.020 37.892 -0.872 RESID 73 (I): H 8.260 8.260 8.505 -0.245 RESID 74 (N): N 116.956 116.956 117.637 -0.681 RESID 74 (N): C 178.642 178.642 177.456 1.186 RESID 74 (N): CA 55.588 55.588 56.543 -0.955 RESID 74 (N): CB 37.023 37.023 38.345 -1.322 RESID 74 (N): H 8.165 8.165 8.526 -0.361 RESID 75 (E): N 122.128 122.128 120.009 2.119 RESID 75 (E): C 179.549 179.549 178.784 0.765 RESID 75 (E): CA 58.896 58.896 59.496 -0.600 RESID 75 (E): CB 28.408 28.408 29.456 -1.048 RESID 75 (E): H 7.915 7.915 7.852 0.063 RESID 76 (E): N 120.857 120.857 118.716 2.141 RESID 76 (E): C 179.419 179.419 178.456 0.963 RESID 76 (E): CA 57.647 57.647 58.337 -0.690 RESID 76 (E): CB 26.078 26.078 28.394 -2.316 RESID 76 (E): H 8.090 8.090 8.099 -0.009 RESID 77 (A): N 124.318 124.318 121.285 3.033 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.437 54.437 54.874 -0.437 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.939 0.307 RESID 78 (A): N 119.667 119.667 120.159 -0.492 RESID 78 (A): C 181.374 181.374 180.222 1.152 RESID 78 (A): CA 54.261 54.261 54.671 -0.410 RESID 78 (A): CB 16.777 16.777 18.258 -1.481 RESID 78 (A): H 7.439 7.439 7.679 -0.240 RESID 79 (E): N 121.472 121.472 119.402 2.070 RESID 79 (E): C 178.435 178.435 178.215 0.220 RESID 79 (E): CA 58.099 58.099 59.072 -0.973 RESID 79 (E): CB 28.086 28.086 29.399 -1.313 RESID 79 (E): H 7.696 7.696 7.780 -0.084 RESID 80 (W): N 121.572 121.572 122.960 -1.388 RESID 80 (W): C 179.617 179.617 177.899 1.718 RESID 80 (W): CA 61.361 61.361 60.761 0.600 RESID 80 (W): CB 28.839 28.839 29.633 -0.794 RESID 80 (W): H 8.413 8.413 8.852 -0.439 RESID 81 (D): N 120.002 120.002 118.921 1.081 RESID 81 (D): C 178.558 178.558 178.359 0.199 RESID 81 (D): CA 57.136 57.136 56.868 0.268 RESID 81 (D): CB 38.951 38.951 40.375 -1.424 RESID 81 (D): H 8.161 8.161 8.174 -0.013 RESID 82 (R): N 121.010 121.010 118.666 2.344 RESID 82 (R): C 178.218 178.218 178.670 -0.452 RESID 82 (R): CA 58.773 58.773 58.214 0.559 RESID 82 (R): CB 29.605 29.605 30.008 -0.403 RESID 82 (R): H 7.766 7.766 7.391 0.375 RESID 83 (L): N 117.107 117.107 117.664 -0.557 RESID 83 (L): C 176.303 176.303 176.769 -0.466 RESID 83 (L): CA 54.728 54.728 56.472 -1.744 RESID 83 (L): CB 41.570 41.570 42.358 -0.788 RESID 83 (L): H 7.525 7.525 7.697 -0.172 RESID 84 (H): N 117.358 117.358 115.666 1.692 RESID 84 (H): CA 52.667 52.667 52.706 -0.039 RESID 84 (H): CB 26.492 26.492 28.710 -2.218 RESID 84 (H): H 7.603 7.603 7.697 -0.094 RESID 85 (P): C 177.121 177.121 176.664 0.457 RESID 85 (P): CA 62.693 62.693 62.454 0.239 RESID 85 (P): CB 30.970 30.970 32.247 -1.277 RESID 86 (V): N 121.059 121.059 119.998 1.061 RESID 86 (V): C 176.303 176.303 175.355 0.948 RESID 86 (V): CA 61.702 61.702 62.597 -0.895 RESID 86 (V): CB 31.957 31.957 32.207 -0.250 RESID 86 (V): H 8.126 8.126 8.245 -0.119 RESID 87 (H): N 125.415 125.415 125.492 -0.077 RESID 87 (H): CA 55.425 55.425 55.486 -0.061 RESID 87 (H): CB 29.192 29.192 30.797 -1.605 RESID 87 (H): H 8.746 8.746 8.429 0.317 RESID 88 (A): N 127.648 127.648 128.228 -0.580 RESID 88 (A): C 177.480 177.480 177.889 -0.409 RESID 88 (A): CA 51.855 51.855 52.549 -0.694 RESID 88 (A): CB 18.400 18.400 19.467 -1.067 RESID 88 (A): H 8.377 8.377 8.456 -0.079 RESID 89 (G): N 109.302 109.302 108.975 0.327 RESID 89 (G): C 171.236 171.236 172.929 -1.693 RESID 89 (G): CA 43.948 43.948 44.063 -0.115 RESID 89 (G): H 7.929 7.929 8.197 -0.268 RESID 90 (P): C 176.953 176.953 176.205 0.748 RESID 90 (P): CA 62.511 62.511 62.565 -0.054 RESID 90 (P): CB 31.228 31.228 32.477 -1.249 RESID 91 (I): N 122.181 122.181 122.080 0.101 RESID 91 (I): C 175.776 175.776 176.108 -0.332 RESID 91 (I): CA 59.711 59.711 59.740 -0.029 RESID 91 (I): CB 37.679 37.679 37.867 -0.188 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.573 0.173 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.921 -0.867 RESID 92 (A): CB 17.059 17.059 18.507 -1.448 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.170 0.995 RESID 93 (P): CA 63.580 63.580 64.468 -0.888 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.709 8.566 RESID 94 (G): C 174.269 174.269 173.944 0.325 RESID 94 (G): CA 44.895 44.895 44.949 -0.054 RESID 94 (G): H 8.610 8.610 8.145 0.465 RESID 95 (Q): N 120.052 120.052 118.495 1.557 RESID 95 (Q): C 175.195 175.195 175.137 0.058 RESID 95 (Q): CA 54.175 54.175 54.223 -0.048 RESID 95 (Q): CB 28.925 28.925 31.256 -2.331 RESID 95 (Q): H 7.785 7.785 7.893 -0.108 RESID 96 (M): N 121.572 121.572 120.267 1.305 RESID 96 (M): C 176.072 176.072 175.476 0.596 RESID 96 (M): CA 54.297 54.297 54.219 0.078 RESID 96 (M): CB 33.491 33.491 35.139 -1.647 RESID 96 (M): H 8.414 8.414 8.384 0.030 RESID 97 (R): N 123.907 123.907 126.847 -2.940 RESID 97 (R): C 174.875 174.875 175.856 -0.981 RESID 97 (R): CA 54.851 54.851 56.557 -1.706 RESID 97 (R): CB 29.102 29.102 31.460 -2.358 RESID 97 (R): H 8.664 8.664 8.577 0.087 RESID 98 (E): N 123.482 123.482 125.029 -1.547 RESID 98 (E): C 174.698 174.698 175.189 -0.491 RESID 98 (E): CA 53.830 53.830 54.879 -1.049 RESID 98 (E): CB 28.870 28.870 29.779 -0.909 RESID 98 (E): H 8.642 8.642 8.737 -0.095 RESID 99 (P): C 177.311 177.311 176.527 0.784 RESID 99 (P): CA 62.255 62.255 62.058 0.197 RESID 100 (R): N 122.208 122.208 120.579 1.629 RESID 100 (R): C 178.541 178.541 178.534 0.007 RESID 100 (R): CA 52.801 52.801 55.176 -2.375 RESID 100 (R): CB 29.642 29.642 31.820 -2.178 RESID 100 (R): H 9.697 9.697 8.770 0.927 RESID 101 (G): N 117.170 117.170 109.267 7.903 RESID 101 (G): C 176.082 176.082 176.093 -0.011 RESID 101 (G): CA 48.020 48.020 47.376 0.644 RESID 101 (G): H 11.573 11.573 9.249 2.324 RESID 102 (S): N 115.094 115.094 115.570 -0.476 RESID 102 (S): C 176.937 176.937 175.820 1.117 RESID 102 (S): CA 60.434 60.434 61.149 -0.715 RESID 102 (S): CB 61.273 61.273 62.277 -1.004 RESID 102 (S): H 9.196 9.196 8.426 0.770 RESID 103 (D): N 123.328 123.328 123.783 -0.455 RESID 103 (D): C 179.792 179.792 178.066 1.726 RESID 103 (D): CA 56.436 56.436 57.031 -0.594 RESID 103 (D): CB 40.620 40.620 40.376 0.244 RESID 103 (D): H 7.310 7.310 7.349 -0.039 RESID 104 (I): N 126.102 126.102 119.037 7.065 RESID 104 (I): C 172.720 172.720 176.510 -3.790 RESID 104 (I): CA 65.307 65.307 63.998 1.309 RESID 104 (I): CB 35.733 35.733 37.433 -1.700 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.253 -5.699 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.632 -1.532 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.548 -0.644 RESID 106 (G): N 102.538 102.538 106.861 -4.323 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.258 -0.360 RESID 107 (T): N 113.544 113.544 114.897 -1.353 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.988 -1.472 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.926 0.237 RESID 108 (T): N 106.573 106.573 111.991 -5.418 RESID 108 (T): C 173.268 173.268 173.976 -0.708 RESID 108 (T): CA 60.605 60.605 61.749 -1.145 RESID 108 (T): CB 68.841 68.841 69.748 -0.907 RESID 108 (T): H 7.075 7.075 7.591 -0.516 RESID 109 (S): N 112.536 112.536 116.140 -3.604 RESID 109 (S): C 174.094 174.094 173.183 0.911 RESID 109 (S): CA 53.701 53.701 57.291 -3.590 RESID 109 (S): CB 65.895 65.895 64.686 1.208 RESID 109 (S): H 7.060 7.060 7.917 -0.857 RESID 110 (T): N 113.004 113.004 116.834 -3.830 RESID 110 (T): C 175.876 175.876 175.454 0.422 RESID 110 (T): CA 59.162 59.162 61.651 -2.489 RESID 110 (T): CB 70.769 70.769 70.230 0.539 RESID 110 (T): H 8.787 8.787 8.331 0.456 RESID 111 (L): N 122.967 122.967 125.705 -2.738 RESID 111 (L): C 178.174 178.174 178.201 -0.027 RESID 111 (L): CA 56.860 56.860 58.258 -1.398 RESID 111 (L): CB 39.984 39.984 41.562 -1.578 RESID 111 (L): H 8.741 8.741 8.608 0.133 RESID 112 (Q): N 116.024 116.024 117.839 -1.815 RESID 112 (Q): C 179.694 179.694 177.926 1.768 RESID 112 (Q): CA 59.104 59.104 59.693 -0.589 RESID 112 (Q): CB 26.831 26.831 27.743 -0.912 RESID 112 (Q): H 8.081 8.081 8.733 -0.652 RESID 113 (E): N 121.141 121.141 118.641 2.500 RESID 113 (E): C 177.759 177.759 179.053 -1.294 RESID 113 (E): CA 58.358 58.358 59.359 -1.001 RESID 113 (E): CB 28.283 28.283 28.683 -0.400 RESID 113 (E): H 7.593 7.593 8.477 -0.884 RESID 114 (Q): N 118.198 118.198 119.583 -1.385 RESID 114 (Q): C 178.242 178.242 178.772 -0.530 RESID 114 (Q): CA 59.583 59.583 59.373 0.210 RESID 114 (Q): CB 26.944 26.944 28.915 -1.971 RESID 114 (Q): H 7.933 7.933 8.203 -0.270 RESID 115 (I): N 118.448 118.448 120.022 -1.574 RESID 115 (I): C 179.560 179.560 178.157 1.403 RESID 115 (I): CA 65.155 65.155 64.948 0.207 RESID 115 (I): CB 37.279 37.279 37.708 -0.429 RESID 115 (I): H 8.568 8.568 8.636 -0.068 RESID 116 (G): N 111.302 111.302 107.987 3.315 RESID 116 (G): C 176.050 176.050 176.771 -0.721 RESID 116 (G): CA 46.771 46.771 46.912 -0.141 RESID 116 (G): H 8.091 8.091 8.212 -0.121 RESID 117 (W): N 121.876 121.876 123.446 -1.570 RESID 117 (W): C 178.942 178.942 178.239 0.703 RESID 117 (W): CA 61.621 61.621 59.703 1.918 RESID 117 (W): CB 26.857 26.857 29.311 -2.454 RESID 117 (W): H 8.199 8.199 8.038 0.161 RESID 118 (M): N 116.528 116.528 117.700 -1.172 RESID 118 (M): C 177.384 177.384 177.261 0.123 RESID 118 (M): CA 59.275 59.275 58.842 0.433 RESID 118 (M): CB 33.959 33.959 33.036 0.923 RESID 118 (M): H 8.442 8.442 8.345 0.098 RESID 119 (T): N 105.036 105.036 109.373 -4.337 RESID 119 (T): C 173.698 173.698 174.463 -0.765 RESID 119 (T): CA 60.667 60.667 61.492 -0.825 RESID 119 (T): CB 69.513 69.513 69.634 -0.121 RESID 119 (T): H 7.840 7.840 7.844 -0.004 RESID 120 (H): N 123.828 123.828 123.729 0.099 RESID 120 (H): CA 56.865 56.865 57.175 -0.310 RESID 120 (H): CB 28.064 28.064 31.162 -3.098 RESID 120 (H): H 7.160 7.160 7.756 -0.596 RESID 121 (N): N 119.862 119.862 120.590 -0.728 RESID 121 (N): C 172.676 172.676 173.969 -1.293 RESID 121 (N): CA 48.832 48.832 51.254 -2.421 RESID 121 (N): CB 39.097 39.097 38.414 0.683 RESID 121 (N): H 7.310 7.310 7.802 -0.492 RESID 123 (P): C 177.534 177.534 176.300 1.234 RESID 123 (P): CA 63.741 63.741 63.239 0.502 RESID 123 (P): CB 31.775 31.775 32.219 -0.444 RESID 124 (I): N 122.925 122.925 122.349 0.576 RESID 124 (I): C 176.283 176.283 174.702 1.581 RESID 124 (I): CA 58.730 58.730 58.044 0.686 RESID 124 (I): CB 37.233 37.233 38.382 -1.149 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.955 -0.087 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 30.040 -2.258 RESID 126 (V): N 116.272 116.272 119.084 -2.812 RESID 126 (V): C 176.584 176.584 177.215 -0.631 RESID 126 (V): CA 65.369 65.369 65.543 -0.174 RESID 126 (V): CB 29.835 29.835 30.652 -0.817 RESID 126 (V): H 8.968 8.968 8.038 0.930 RESID 127 (G): N 106.453 106.453 108.272 -1.819 RESID 127 (G): C 174.703 174.703 175.622 -0.919 RESID 127 (G): CA 46.759 46.759 47.239 -0.480 RESID 127 (G): H 7.649 7.649 8.353 -0.704 RESID 128 (E): N 121.659 121.659 122.043 -0.384 RESID 128 (E): C 179.564 179.564 178.785 0.779 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.570 -0.079 RESID 129 (I): N 121.519 121.519 120.088 1.431 RESID 129 (I): C 176.160 176.160 177.318 -1.158 RESID 129 (I): CA 64.796 64.796 64.960 -0.164 RESID 129 (I): CB 37.048 37.048 37.584 -0.536 RESID 129 (I): H 7.994 7.994 7.937 0.057 RESID 130 (Y): N 117.160 117.160 119.467 -2.307 RESID 130 (Y): C 178.253 178.253 177.087 1.166 RESID 130 (Y): CA 55.169 55.169 59.827 -4.658 RESID 130 (Y): CB 35.832 35.832 37.790 -1.958 RESID 130 (Y): H 7.161 7.161 7.635 -0.474 RESID 131 (K): N 116.788 116.788 119.503 -2.715 RESID 131 (K): C 177.725 177.725 178.559 -0.834 RESID 131 (K): CA 59.987 59.987 59.762 0.225 RESID 131 (K): CB 31.065 31.065 32.154 -1.089 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.627 -1.601 RESID 132 (R): C 179.174 179.174 178.728 0.446 RESID 132 (R): CA 59.443 59.443 59.547 -0.104 RESID 132 (R): CB 28.352 28.352 30.007 -1.655 RESID 132 (R): H 7.443 7.443 7.771 -0.328 RESID 133 (W): N 122.221 122.221 118.576 3.645 RESID 133 (W): C 178.412 178.412 178.955 -0.543 RESID 133 (W): CA 57.964 57.964 58.836 -0.872 RESID 133 (W): CB 28.473 28.473 28.602 -0.129 RESID 133 (W): H 7.838 7.838 7.545 0.293 RESID 134 (I): N 119.651 119.651 120.015 -0.364 RESID 134 (I): C 178.206 178.206 178.265 -0.059 RESID 134 (I): CA 64.967 64.967 65.785 -0.818 RESID 134 (I): CB 36.899 36.899 37.462 -0.563 RESID 134 (I): H 8.356 8.356 7.912 0.444 RESID 135 (I): N 121.563 121.563 120.015 1.548 RESID 135 (I): C 178.458 178.458 178.083 0.375 RESID 135 (I): CA 65.746 65.746 65.367 0.379 RESID 135 (I): CB 36.587 36.587 37.684 -1.097 RESID 135 (I): H 8.721 8.721 8.128 0.593 RESID 136 (L): N 122.910 122.910 120.909 2.001 RESID 136 (L): C 180.667 180.667 178.835 1.832 RESID 136 (L): CA 58.362 58.362 58.037 0.325 RESID 136 (L): CB 40.278 40.278 41.371 -1.093 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.300 108.300 106.766 1.534 RESID 137 (G): C 175.559 175.559 176.133 -0.574 RESID 137 (G): CA 47.114 47.114 47.155 -0.041 RESID 137 (G): H 8.104 8.104 7.992 0.112 RESID 138 (L): N 123.101 123.101 122.545 0.556 RESID 138 (L): C 178.850 178.850 178.642 0.208 RESID 138 (L): CA 57.568 57.568 57.748 -0.180 RESID 138 (L): CB 40.986 40.986 41.585 -0.599 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.852 117.852 117.650 0.202 RESID 139 (N): C 177.742 177.742 177.360 0.382 RESID 139 (N): CA 56.533 56.533 56.521 0.012 RESID 139 (N): CB 38.540 38.540 38.351 0.189 RESID 139 (N): H 8.600 8.600 8.319 0.281 RESID 140 (K): N 119.693 119.693 120.550 -0.857 RESID 140 (K): C 178.941 178.941 179.057 -0.116 RESID 140 (K): CA 59.532 59.532 58.458 1.075 RESID 140 (K): CB 31.590 31.590 31.978 -0.388 RESID 140 (K): H 7.498 7.498 7.559 -0.061 RESID 141 (I): N 120.496 120.496 120.496 0.000 RESID 141 (I): C 178.242 178.242 177.532 0.710 RESID 141 (I): CA 64.715 64.715 65.564 -0.849 RESID 141 (I): CB 37.361 37.361 38.062 -0.701 RESID 141 (I): H 7.830 7.830 7.838 -0.008 RESID 142 (V): N 118.907 118.907 121.033 -2.126 RESID 142 (V): C 178.837 178.837 177.896 0.941 RESID 142 (V): CA 65.073 65.073 65.996 -0.923 RESID 142 (V): CB 30.815 30.815 32.018 -1.203 RESID 142 (V): H 8.405 8.405 8.225 0.180 RESID 143 (R): N 118.053 118.053 117.716 0.337 RESID 143 (R): C 177.905 177.905 178.135 -0.230 RESID 143 (R): CA 57.985 57.985 59.033 -1.048 RESID 143 (R): CB 29.022 29.022 30.412 -1.390 RESID 143 (R): H 7.497 7.497 7.989 -0.492 RESID 144 (M): N 117.938 117.938 118.496 -0.558 RESID 144 (M): C 177.038 177.038 176.471 0.567 RESID 144 (M): CA 57.002 57.002 57.795 -0.793 RESID 144 (M): CB 31.937 31.937 33.767 -1.830 RESID 144 (M): H 7.794 7.794 7.600 0.194 RESID 145 (Y): N 117.996 117.996 122.153 -4.157 RESID 145 (Y): C 175.823 175.823 174.281 1.542 RESID 145 (Y): CA 58.392 58.392 59.405 -1.013 RESID 145 (Y): CB 38.055 38.055 36.137 1.918 RESID 145 (Y): H 7.957 7.957 7.931 0.026 RESID 146 (S): N 117.703 117.703 115.102 2.601 RESID 146 (S): CA 55.843 55.843 59.067 -3.224 RESID 146 (S): CB 62.819 62.819 61.741 1.078 RESID 146 (S): H 7.816 7.816 8.391 -0.575 RESID 147 (P): C 177.307 177.307 175.469 1.838 RESID 147 (P): CA 62.982 62.982 62.432 0.550 RESID 147 (P): CB 31.105 31.105 33.023 -1.918 RESID 148 (T): N 114.189 114.189 111.219 2.970 RESID 148 (T): C 174.384 174.384 173.406 0.978 RESID 148 (T): CA 61.754 61.754 60.790 0.964 RESID 148 (T): CB 69.126 69.126 69.793 -0.667 RESID 148 (T): H 8.243 8.243 8.065 0.178 RESID 149 (S): N 118.039 118.039 121.860 -3.821 RESID 149 (S): C 176.049 176.049 175.064 0.985 RESID 149 (S): CA 57.084 57.084 57.839 -0.755 RESID 149 (S): CB 63.773 63.773 64.409 -0.636 RESID 149 (S): H 8.209 8.209 8.518 -0.309 RESID 150 (I): N 123.218 123.218 125.368 -2.150 RESID 150 (I): C 175.838 175.838 176.825 -0.987 RESID 150 (I): CA 61.409 61.409 62.257 -0.848 RESID 150 (I): CB 37.304 37.304 37.616 -0.312 RESID 150 (I): H 8.462 8.462 7.802 0.660 RESID 151 (L): N 120.025 120.025 121.156 -1.131 RESID 151 (L): C 177.716 177.716 177.124 0.592 RESID 151 (L): CA 56.064 56.064 57.134 -1.070 RESID 151 (L): CB 40.557 40.557 42.057 -1.500 RESID 151 (L): H 7.571 7.571 8.096 -0.525 RESID 152 (D): N 116.908 116.908 114.680 2.228 RESID 152 (D): C 175.895 175.895 176.156 -0.261 RESID 152 (D): CA 53.746 53.746 53.082 0.664 RESID 152 (D): CB 41.286 41.286 40.965 0.321 RESID 152 (D): H 7.630 7.630 7.867 -0.237 RESID 153 (I): N 122.319 122.319 123.887 -1.568 RESID 153 (I): C 173.853 173.853 174.785 -0.932 RESID 153 (I): CA 59.638 59.638 60.901 -1.262 RESID 153 (I): CB 34.747 34.747 35.803 -1.056 RESID 153 (I): H 7.403 7.403 7.562 -0.159 RESID 154 (R): N 124.387 124.387 126.166 -1.779 RESID 154 (R): C 175.827 175.827 175.104 0.723 RESID 154 (R): CA 53.765 53.765 53.980 -0.214 RESID 154 (R): CB 31.680 31.680 32.743 -1.063 RESID 154 (R): H 8.139 8.139 7.900 0.239 RESID 155 (Q): N 127.249 127.249 125.547 1.702 RESID 155 (Q): C 177.138 177.138 176.286 0.852 RESID 155 (Q): CA 55.402 55.402 56.203 -0.801 RESID 155 (Q): CB 26.369 26.369 29.033 -2.664 RESID 155 (Q): H 7.672 7.672 7.678 -0.006 RESID 156 (G): N 116.938 116.938 113.559 3.379 RESID 156 (G): C 173.487 173.487 174.872 -1.385 RESID 156 (G): CA 44.636 44.636 43.384 1.252 RESID 156 (G): H 9.758 9.758 8.964 0.794 RESID 157 (P): C 177.032 177.032 177.381 -0.349 RESID 157 (P): CA 65.230 65.230 64.675 0.555 RESID 157 (P): CB 29.734 29.734 32.165 -2.431 RESID 158 (K): N 115.461 115.461 117.303 -1.842 RESID 158 (K): C 175.647 175.647 175.726 -0.079 RESID 158 (K): CA 53.583 53.583 55.135 -1.552 RESID 158 (K): CB 31.253 31.253 33.083 -1.830 RESID 158 (K): H 8.450 8.450 8.013 0.437 RESID 159 (E): N 126.095 126.095 122.157 3.938 RESID 159 (E): C 174.613 174.613 174.750 -0.137 RESID 159 (E): CA 53.043 53.043 53.696 -0.653 RESID 159 (E): CB 30.960 30.960 30.265 0.695 RESID 159 (E): H 6.953 6.953 7.578 -0.625 RESID 160 (P): C 177.565 177.565 176.966 0.599 RESID 160 (P): CA 62.981 62.981 63.226 -0.245 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 125.051 3.236 RESID 161 (F): C 176.802 176.802 176.952 -0.150 RESID 161 (F): CA 62.535 62.535 62.346 0.189 RESID 161 (F): CB 38.448 38.448 39.761 -1.313 RESID 161 (F): H 9.394 9.394 9.172 0.222 RESID 162 (R): N 116.012 116.012 117.708 -1.696 RESID 162 (R): C 177.306 177.306 177.774 -0.468 RESID 162 (R): CA 59.309 59.309 59.084 0.225 RESID 162 (R): CB 28.973 28.973 28.947 0.026 RESID 162 (R): H 8.971 8.971 8.303 0.668 RESID 163 (D): N 119.311 119.311 120.362 -1.051 RESID 163 (D): C 178.200 178.200 177.708 0.492 RESID 163 (D): CA 56.674 56.674 56.578 0.096 RESID 163 (D): CB 39.404 39.404 40.733 -1.329 RESID 163 (D): H 6.904 6.904 7.732 -0.828 RESID 164 (Y): N 124.751 124.751 121.814 2.937 RESID 164 (Y): C 175.827 175.827 177.620 -1.793 RESID 164 (Y): CA 59.022 59.022 60.895 -1.873 RESID 164 (Y): CB 37.334 37.334 38.220 -0.886 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.891 1.560 RESID 165 (V): C 177.809 177.809 177.707 0.102 RESID 165 (V): CA 65.890 65.890 66.813 -0.923 RESID 165 (V): CB 30.516 30.516 31.096 -0.580 RESID 165 (V): H 8.199 8.199 7.982 0.217 RESID 166 (D): N 117.911 117.911 119.445 -1.534 RESID 166 (D): C 178.810 178.810 178.598 0.212 RESID 166 (D): CA 57.211 57.211 57.395 -0.184 RESID 166 (D): CB 40.419 40.419 40.593 -0.174 RESID 166 (D): H 7.436 7.436 7.765 -0.329 RESID 167 (R): N 119.417 119.417 119.474 -0.057 RESID 167 (R): C 178.956 178.956 178.869 0.087 RESID 167 (R): CA 59.500 59.500 58.985 0.515 RESID 167 (R): CB 29.748 29.748 29.868 -0.120 RESID 167 (R): H 7.846 7.846 7.913 -0.067 RESID 168 (F): N 124.802 124.802 121.668 3.134 RESID 168 (F): C 177.173 177.173 177.013 0.160 RESID 168 (F): CA 61.738 61.738 61.898 -0.160 RESID 168 (F): CB 38.397 38.397 38.764 -0.367 RESID 168 (F): H 8.937 8.937 8.580 0.357 RESID 169 (Y): N 116.773 116.773 119.506 -2.733 RESID 169 (Y): C 178.933 178.933 177.354 1.579 RESID 169 (Y): CA 62.795 62.795 61.870 0.925 RESID 169 (Y): CB 36.463 36.463 38.614 -2.151 RESID 169 (Y): H 8.588 8.588 8.719 -0.131 RESID 170 (K): N 121.137 121.137 119.641 1.496 RESID 170 (K): C 179.460 179.460 178.988 0.472 RESID 170 (K): CA 59.469 59.469 59.882 -0.413 RESID 170 (K): CB 31.416 31.416 32.325 -0.909 RESID 170 (K): H 8.188 8.188 8.356 -0.168 RESID 171 (T): N 117.164 117.164 116.321 0.843 RESID 171 (T): C 175.757 175.757 176.548 -0.791 RESID 171 (T): CA 65.985 65.985 66.214 -0.229 RESID 171 (T): CB 67.866 67.866 68.669 -0.803 RESID 171 (T): H 7.593 7.593 7.865 -0.272 RESID 172 (L): N 122.652 122.652 122.420 0.232 RESID 172 (L): C 178.272 178.272 177.771 0.501 RESID 172 (L): CA 57.093 57.093 57.634 -0.541 RESID 172 (L): CB 41.061 41.061 41.405 -0.344 RESID 172 (L): H 7.822 7.822 8.054 -0.232 RESID 173 (R): N 116.836 116.836 117.832 -0.996 RESID 173 (R): C 177.861 177.861 177.648 0.213 RESID 173 (R): CA 57.454 57.454 58.257 -0.803 RESID 173 (R): CB 28.836 28.836 29.767 -0.930 RESID 173 (R): H 7.868 7.868 7.904 -0.036 RESID 174 (A): N 122.072 122.072 118.840 3.232 RESID 174 (A): C 178.754 178.754 177.249 1.505 RESID 174 (A): CA 53.140 53.140 52.341 0.799 RESID 174 (A): CB 17.696 17.696 19.128 -1.431 RESID 174 (A): H 7.502 7.502 7.261 0.241 RESID 175 (E): N 118.608 118.608 119.705 -1.097 RESID 175 (E): CA 56.862 56.862 55.197 1.665 RESID 175 (E): CB 29.061 29.061 30.546 -1.485 RESID 175 (E): H 7.891 7.891 7.355 0.536 RESID 176 (Q): C 176.010 176.010 174.292 1.718 RESID 176 (Q): CA 55.871 55.871 54.824 1.047 RESID 176 (Q): CB 27.612 27.612 27.485 0.127 RESID 177 (A): N 123.211 123.211 124.768 -1.557 RESID 177 (A): C 177.935 177.935 176.021 1.914 RESID 177 (A): CA 52.492 52.492 50.889 1.603 RESID 177 (A): CB 18.267 18.267 21.212 -2.945 RESID 177 (A): H 7.910 7.910 7.654 0.256 RESID 178 (S): N 114.405 114.405 115.096 -0.691 RESID 178 (S): C 174.829 174.829 176.194 -1.365 RESID 178 (S): CA 57.818 57.818 58.073 -0.255 RESID 178 (S): CB 63.324 63.324 64.482 -1.158 RESID 178 (S): H 8.050 8.050 8.411 -0.361 RESID 179 (Q): N 121.601 121.601 122.727 -1.126 RESID 179 (Q): CA 56.477 56.477 59.262 -2.785 RESID 179 (Q): CB 28.612 28.612 28.683 -0.071 RESID 179 (Q): H 8.387 8.387 8.943 -0.556 RESID 182 (K): C 177.038 177.038 178.717 -1.679 RESID 183 (N): N 119.440 119.440 118.918 0.522 RESID 183 (N): C 175.535 175.535 177.106 -1.571 RESID 183 (N): CA 53.510 53.510 56.067 -2.557 RESID 183 (N): CB 38.063 38.063 38.291 -0.228 RESID 183 (N): H 8.361 8.361 8.314 0.047 RESID 184 (A): N 123.874 123.874 122.133 1.741 RESID 184 (A): C 178.395 178.395 179.464 -1.069 RESID 184 (A): CA 53.252 53.252 55.099 -1.847 RESID 184 (A): CB 18.013 18.013 18.307 -0.294 RESID 184 (A): H 8.113 8.113 7.635 0.478 RESID 185 (A): N 122.374 122.374 121.260 1.114 RESID 185 (A): C 179.011 179.011 179.398 -0.387 RESID 185 (A): CA 52.991 52.991 55.594 -2.603 RESID 185 (A): CB 17.509 17.509 18.457 -0.948 RESID 185 (A): H 8.228 8.228 7.864 0.364 RESID 186 (T): N 114.868 114.868 111.393 3.475 RESID 186 (T): C 175.524 175.524 176.602 -1.078 RESID 186 (T): CA 64.805 64.805 65.913 -1.108 RESID 186 (T): CB 68.599 68.599 68.824 -0.225 RESID 186 (T): H 8.065 8.065 8.021 0.044 RESID 187 (E): N 120.429 120.429 121.066 -0.637 RESID 187 (E): C 177.966 177.966 177.790 0.176 RESID 187 (E): CA 59.121 59.121 58.639 0.482 RESID 187 (E): CB 28.388 28.388 30.300 -1.912 RESID 187 (E): H 8.501 8.501 8.161 0.340 RESID 188 (T): N 113.138 113.138 109.992 3.146 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 63.380 1.138 RESID 188 (T): CB 68.412 68.412 70.460 -2.049 RESID 188 (T): H 7.655 7.655 8.189 -0.534 RESID 189 (L): N 123.675 123.675 124.831 -1.156 RESID 189 (L): C 177.464 177.464 177.731 -0.267 RESID 189 (L): CA 57.020 57.020 57.954 -0.934 RESID 189 (L): CB 41.061 41.061 41.759 -0.698 RESID 189 (L): H 7.774 7.774 7.788 -0.014 RESID 190 (L): N 119.986 119.986 119.373 0.613 RESID 190 (L): C 180.380 180.380 177.883 2.497 RESID 190 (L): CA 57.020 57.020 57.354 -0.334 RESID 190 (L): CB 40.622 40.622 41.244 -0.622 RESID 190 (L): H 7.555 7.555 7.636 -0.081 RESID 191 (V): N 117.204 117.204 114.613 2.591 RESID 191 (V): C 177.419 177.419 178.814 -1.395 RESID 191 (V): CA 65.633 65.633 65.390 0.243 RESID 191 (V): CB 30.956 30.956 31.713 -0.757 RESID 191 (V): H 7.362 7.362 7.448 -0.086 RESID 192 (Q): N 117.410 117.410 121.444 -4.034 RESID 192 (Q): C 177.688 177.688 177.703 -0.015 RESID 192 (Q): CA 58.390 58.390 58.573 -0.183 RESID 192 (Q): CB 27.993 27.993 28.629 -0.636 RESID 192 (Q): H 7.833 7.833 8.574 -0.741 RESID 193 (N): N 115.828 115.828 115.332 0.496 RESID 193 (N): C 174.885 174.885 173.978 0.907 RESID 193 (N): CA 52.412 52.412 52.790 -0.378 RESID 193 (N): CB 37.762 37.762 39.202 -1.440 RESID 193 (N): H 7.754 7.754 8.449 -0.695 RESID 194 (A): N 124.973 124.973 122.617 2.356 RESID 194 (A): C 175.707 175.707 176.795 -1.088 RESID 194 (A): CA 51.299 51.299 51.936 -0.637 RESID 194 (A): CB 17.899 17.899 19.626 -1.727 RESID 194 (A): H 7.223 7.223 7.476 -0.253 RESID 195 (N): N 119.681 119.681 119.719 -0.038 RESID 195 (N): C 172.979 172.979 175.364 -2.385 RESID 195 (N): CA 50.977 50.977 52.214 -1.237 RESID 195 (N): CB 34.826 34.826 37.641 -2.815 RESID 195 (N): H 8.998 8.998 8.252 0.746 RESID 196 (P): C 178.957 178.957 178.191 0.766 RESID 196 (P): CA 66.313 66.313 66.044 0.269 RESID 196 (P): CB 31.188 31.188 31.800 -0.612 RESID 197 (D): N 115.972 115.972 116.289 -0.317 RESID 197 (D): C 179.114 179.114 178.289 0.825 RESID 197 (D): CA 56.882 56.882 56.282 0.599 RESID 197 (D): CB 40.323 40.323 40.738 -0.415 RESID 197 (D): H 7.626 7.626 9.130 -1.504 RESID 198 (C): N 116.920 116.920 120.018 -3.098 RESID 198 (C): C 176.548 176.548 176.005 0.543 RESID 198 (C): CA 63.112 63.112 61.548 1.564 RESID 198 (C): CB 27.065 27.065 27.722 -0.657 RESID 198 (C): H 8.484 8.484 8.047 0.437 RESID 199 (K): N 122.047 122.047 121.163 0.884 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.109 0.855 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.599 0.804 RESID 200 (T): N 113.368 113.368 112.647 0.721 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.425 -1.253 RESID 202 (L): C 180.658 180.658 178.975 1.683 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.437 -0.450 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.415 0.949 RESID 203 (K): C 178.347 178.347 177.103 1.244 RESID 203 (K): CA 58.297 58.297 57.907 0.390 RESID 203 (K): CB 30.704 30.704 32.574 -1.870 RESID 203 (K): H 8.407 8.407 8.456 -0.049 RESID 204 (A): N 120.509 120.509 121.033 -0.524 RESID 204 (A): C 178.811 178.811 177.609 1.202 RESID 204 (A): CA 52.929 52.929 51.782 1.147 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.261 -1.695 RESID 205 (L): C 178.468 178.468 177.488 0.980 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.805 -1.409 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.533 -2.556 RESID 206 (G): C 171.732 171.732 175.022 -3.290 RESID 206 (G): CA 43.912 43.912 44.319 -0.407 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.598 0.505 RESID 207 (P): CA 63.017 63.017 63.921 -0.904 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.985 3.005 RESID 208 (G): C 174.548 174.548 173.582 0.966 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.955 -1.284 RESID 209 (A): C 177.737 177.737 177.474 0.263 RESID 209 (A): CA 52.003 52.003 52.449 -0.446 RESID 209 (A): CB 18.649 18.649 19.460 -0.811 RESID 209 (A): H 7.060 7.060 7.813 -0.753 RESID 210 (T): N 113.573 113.573 118.854 -5.281 RESID 210 (T): C 175.876 175.876 175.934 -0.058 RESID 210 (T): CA 59.969 59.969 61.237 -1.268 RESID 210 (T): CB 70.921 70.921 70.064 0.857 RESID 210 (T): H 8.509 8.509 7.847 0.662 RESID 211 (L): N 122.818 122.818 125.315 -2.497 RESID 211 (L): C 179.156 179.156 178.387 0.769 RESID 211 (L): CA 57.717 57.717 58.505 -0.788 RESID 211 (L): CB 40.094 40.094 41.644 -1.550 RESID 211 (L): H 8.808 8.808 8.773 0.035 RESID 212 (E): N 117.954 117.954 118.425 -0.471 RESID 212 (E): C 179.562 179.562 178.992 0.570 RESID 212 (E): CA 59.912 59.912 60.083 -0.171 RESID 212 (E): CB 28.175 28.175 28.827 -0.652 RESID 212 (E): H 8.486 8.486 8.950 -0.464 RESID 213 (E): N 120.923 120.923 119.172 1.751 RESID 213 (E): C 180.145 180.145 179.217 0.928 RESID 213 (E): CA 59.008 59.008 59.333 -0.325 RESID 213 (E): CB 28.702 28.702 29.324 -0.622 RESID 213 (E): H 7.686 7.686 7.445 0.241 RESID 214 (M): N 120.367 120.367 119.086 1.281 RESID 214 (M): C 177.479 177.479 178.407 -0.928 RESID 214 (M): CA 59.799 59.799 59.781 0.018 RESID 214 (M): CB 32.189 32.189 32.688 -0.499 RESID 214 (M): H 8.438 8.438 8.444 -0.006 RESID 215 (M): N 117.265 117.265 119.305 -2.040 RESID 215 (M): C 179.727 179.727 178.191 1.536 RESID 215 (M): CA 58.940 58.940 58.510 0.430 RESID 215 (M): CB 31.807 31.807 32.075 -0.269 RESID 215 (M): H 8.680 8.680 8.412 0.268 RESID 216 (T): N 117.065 117.065 114.943 2.122 RESID 216 (T): C 176.723 176.723 177.229 -0.506 RESID 216 (T): CA 66.075 66.075 66.595 -0.520 RESID 216 (T): CB 68.120 68.120 68.624 -0.504 RESID 216 (T): H 8.238 8.238 7.996 0.242 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.439 -0.011 RESID 217 (A): CB 18.026 18.026 18.529 -0.503 RESID 217 (A): H 7.900 7.900 8.177 -0.277 RESID 218 (C): N 111.318 111.318 116.246 -4.928 RESID 218 (C): C 175.569 175.569 174.022 1.547 RESID 218 (C): CA 59.945 59.945 57.932 2.013 RESID 218 (C): CB 27.627 27.627 28.144 -0.517 RESID 218 (C): H 7.318 7.318 7.691 -0.373 RESID 219 (Q): N 122.549 122.549 121.309 1.240 RESID 219 (Q): C 176.515 176.515 176.300 0.215 RESID 219 (Q): CA 57.863 57.863 57.429 0.434 RESID 219 (Q): CB 27.685 27.685 28.877 -1.192 RESID 219 (Q): H 7.437 7.437 7.421 0.016 RESID 220 (G): N 110.115 110.115 113.826 -3.711 RESID 220 (G): C 174.546 174.546 174.096 0.450 RESID 220 (G): CA 44.931 44.931 45.430 -0.499 RESID 220 (G): H 8.555 8.555 8.670 -0.115 N HA C CA CB H RESID 3 (V): -0.393 ----- -0.287 -1.861 -2.158 -0.116 RESID 4 (Q): 0.686 ----- 1.037 0.142 -0.804 -0.256 RESID 5 (N): 0.993 ----- 0.015 -3.434 -0.942 0.040 RESID 6 (L): -2.902 ----- 1.296 -0.223 -1.435 -0.463 RESID 7 (Q): -1.560 ----- -0.053 0.193 -0.673 -0.458 RESID 8 (G): 0.584 ----- 0.257 -0.064 ----- 0.462 RESID 9 (Q): 1.032 ----- -0.325 -1.197 -0.667 -0.182 RESID 10 (M): -1.524 ----- -0.063 -0.591 -0.666 -0.213 RESID 11 (V): -3.574 ----- 0.016 0.258 -1.669 0.053 RESID 12 (H): -1.537 ----- ----- 1.333 0.902 0.177 RESID 13 (Q): -0.930 ----- 0.197 -0.231 0.656 0.070 RESID 14 (A): -2.417 ----- 0.202 -0.611 -1.498 0.105 RESID 15 (I): -0.343 ----- -1.875 -0.283 -0.680 -0.280 RESID 16 (S): 1.222 ----- -0.006 -0.866 -1.179 -0.026 RESID 17 (P): ----- ----- 0.717 -0.348 -0.727 ----- RESID 18 (R): -0.078 ----- 0.676 -0.456 -0.619 0.261 RESID 19 (T): 1.173 ----- -0.698 -1.080 -0.694 0.232 RESID 20 (L): 0.038 ----- -0.279 -0.771 -1.270 -0.458 RESID 21 (N): -1.272 ----- -0.105 -0.916 -0.545 0.183 RESID 22 (A): -1.217 ----- ----- -0.687 -0.718 -0.339 RESID 23 (W): ----- ----- -2.203 -2.077 -0.551 ----- RESID 24 (V): 0.102 ----- 0.437 0.025 -0.544 0.090 RESID 25 (K): -3.466 ----- 0.067 -1.032 -1.535 0.178 RESID 26 (V): ----- ----- -0.342 -1.185 ----- ----- RESID 27 (V): 1.658 ----- 1.256 -0.833 -0.910 -0.140 RESID 28 (E): 1.019 ----- -0.622 -0.493 -0.537 0.608 RESID 29 (E): -2.134 ----- -0.352 -0.059 -0.341 -0.022 RESID 30 (K): -4.114 ----- 0.995 0.916 1.542 0.007 RESID 31 (A): 0.106 ----- -3.019 -1.995 -1.656 0.440 RESID 32 (F): 0.113 ----- 0.422 2.954 -1.341 -0.069 RESID 33 (S): -5.175 ----- -1.177 -0.356 0.217 -0.335 RESID 34 (P): ----- ----- 0.188 0.339 -1.005 ----- RESID 35 (E): 0.503 ----- -1.164 -0.682 0.271 -0.258 RESID 36 (V): -2.530 ----- -1.166 -1.503 -0.533 0.162 RESID 37 (I): -0.951 ----- 0.407 0.026 -1.433 -0.085 RESID 38 (P): ----- ----- 1.349 -1.045 -1.760 ----- RESID 39 (M): -0.788 ----- -1.096 0.013 -0.733 -0.586 RESID 40 (F): -0.127 ----- 1.423 -0.144 -1.218 -0.141 RESID 41 (S): 0.245 ----- 0.346 1.141 ----- 0.331 RESID 42 (A): -0.293 ----- 0.119 -0.284 -1.456 0.274 RESID 44 (S): 0.279 ----- 0.548 -0.048 -0.256 -0.201 RESID 45 (E): 1.937 ----- 0.556 0.202 -1.244 -0.177 RESID 46 (G): 3.524 ----- 0.556 0.173 ----- 0.635 RESID 47 (A): -4.620 ----- 1.176 0.671 -0.143 -0.092 RESID 48 (T): -6.559 ----- -0.088 -0.769 0.484 0.686 RESID 49 (P): ----- ----- -1.554 0.444 -1.920 ----- RESID 50 (Q): -0.902 ----- 0.963 0.663 0.072 0.014 RESID 51 (D): 0.066 ----- -0.802 -0.083 0.169 0.244 RESID 52 (L): 0.399 ----- 0.039 -0.438 -2.295 -0.256 RESID 53 (N): 0.733 ----- 0.530 -0.117 -1.749 0.224 RESID 54 (T): 2.169 ----- 0.240 -0.093 -1.191 0.368 RESID 55 (M): 0.093 ----- 0.090 0.372 -0.452 -0.076 RESID 56 (L): 0.054 ----- -0.106 -0.480 -1.188 0.471 RESID 57 (N): -1.013 ----- -0.233 -1.555 -1.159 -0.178 RESID 58 (T): -3.281 ----- -0.969 -1.619 -0.149 -0.342 RESID 59 (V): 5.061 ----- -0.995 2.054 -1.271 -0.198 RESID 60 (G): 2.647 ----- -0.837 -2.364 ----- 0.644 RESID 61 (G): 0.499 ----- -1.459 -1.076 ----- -0.180 RESID 62 (H): -2.781 ----- ----- -0.621 0.586 0.459 RESID 63 (Q): -4.889 ----- 1.059 0.344 -1.480 0.365 RESID 64 (A): 0.105 ----- 1.345 -0.563 -1.160 0.163 RESID 65 (A): 0.247 ----- -0.066 -0.575 -1.039 -0.307 RESID 66 (M): -3.028 ----- 1.387 -2.781 -2.892 -0.152 RESID 67 (Q): 1.274 ----- 0.176 -0.773 -1.938 -0.065 RESID 68 (M): 0.988 ----- 0.742 0.679 -0.179 -0.180 RESID 69 (L): 3.211 ----- -0.474 0.506 -0.435 -0.186 RESID 70 (K): -0.673 ----- 0.150 -0.853 -1.457 -0.045 RESID 71 (E): 1.295 ----- 0.117 -0.082 -0.820 0.231 RESID 72 (T): 0.380 ----- -0.535 -0.397 -0.576 0.070 RESID 73 (I): 0.951 ----- -0.736 -0.694 -0.872 -0.245 RESID 74 (N): -0.681 ----- 1.186 -0.955 -1.322 -0.361 RESID 75 (E): 2.119 ----- 0.765 -0.600 -1.048 0.063 RESID 76 (E): 2.141 ----- 0.963 -0.690 -2.316 -0.009 RESID 77 (A): 3.033 ----- -0.693 -0.437 -1.345 0.307 RESID 78 (A): -0.492 ----- 1.152 -0.410 -1.481 -0.240 RESID 79 (E): 2.070 ----- 0.220 -0.973 -1.313 -0.084 RESID 80 (W): -1.388 ----- 1.718 0.600 -0.794 -0.439 RESID 81 (D): 1.081 ----- 0.199 0.268 -1.424 -0.013 RESID 82 (R): 2.344 ----- -0.452 0.559 -0.403 0.375 RESID 83 (L): -0.557 ----- -0.466 -1.744 -0.788 -0.172 RESID 84 (H): 1.692 ----- ----- -0.039 -2.218 -0.094 RESID 85 (P): ----- ----- 0.457 0.239 -1.277 ----- RESID 86 (V): 1.061 ----- 0.948 -0.895 -0.250 -0.119 RESID 87 (H): -0.077 ----- ----- -0.061 -1.605 0.317 RESID 88 (A): -0.580 ----- -0.409 -0.694 -1.067 -0.079 RESID 89 (G): 0.327 ----- -1.693 -0.115 ----- -0.268 RESID 90 (P): ----- ----- 0.748 -0.054 -1.249 ----- RESID 91 (I): 0.101 ----- -0.332 -0.029 -0.188 0.041 RESID 92 (A): 0.173 ----- -1.899 -0.867 -1.448 -0.101 RESID 93 (P): ----- ----- 0.995 -0.888 -1.247 ----- RESID 94 (G): 8.566 ----- 0.325 -0.054 ----- 0.465 RESID 95 (Q): 1.557 ----- 0.058 -0.048 -2.331 -0.108 RESID 96 (M): 1.305 ----- 0.596 0.078 -1.647 0.030 RESID 97 (R): -2.940 ----- -0.981 -1.706 -2.358 0.087 RESID 98 (E): -1.547 ----- -0.491 -1.049 -0.909 -0.095 RESID 99 (P): ----- ----- 0.784 0.197 ----- ----- RESID 100 (R): 1.629 ----- 0.007 -2.375 -2.178 0.927 RESID 101 (G): 7.903 ----- -0.011 0.644 ----- 2.324 RESID 102 (S): -0.476 ----- 1.117 -0.715 -1.004 0.770 RESID 103 (D): -0.455 ----- 1.726 -0.594 0.244 -0.039 RESID 104 (I): 7.065 ----- -3.790 1.309 -1.700 -0.071 RESID 105 (A): -5.699 ----- -0.319 -1.532 -1.546 -0.644 RESID 106 (G): -4.323 ----- -1.768 -0.813 ----- -0.360 RESID 107 (T): -1.353 ----- 1.226 -1.472 -0.744 0.237 RESID 108 (T): -5.418 ----- -0.708 -1.145 -0.907 -0.516 RESID 109 (S): -3.604 ----- 0.911 -3.590 1.208 -0.857 RESID 110 (T): -3.830 ----- 0.422 -2.489 0.539 0.456 RESID 111 (L): -2.738 ----- -0.027 -1.398 -1.578 0.133 RESID 112 (Q): -1.815 ----- 1.768 -0.589 -0.912 -0.652 RESID 113 (E): 2.500 ----- -1.294 -1.001 -0.400 -0.884 RESID 114 (Q): -1.385 ----- -0.530 0.210 -1.971 -0.270 RESID 115 (I): -1.574 ----- 1.403 0.207 -0.429 -0.068 RESID 116 (G): 3.315 ----- -0.721 -0.141 ----- -0.121 RESID 117 (W): -1.570 ----- 0.703 1.918 -2.454 0.161 RESID 118 (M): -1.172 ----- 0.123 0.433 0.923 0.098 RESID 119 (T): -4.337 ----- -0.765 -0.825 -0.121 -0.004 RESID 120 (H): 0.099 ----- ----- -0.310 -3.098 -0.596 RESID 121 (N): -0.728 ----- -1.293 -2.421 0.683 -0.492 RESID 123 (P): ----- ----- 1.234 0.502 -0.444 ----- RESID 124 (I): 0.576 ----- 1.581 0.686 -1.149 -0.376 RESID 125 (P): ----- ----- -0.087 0.385 -2.258 ----- RESID 126 (V): -2.812 ----- -0.631 -0.174 -0.817 0.930 RESID 127 (G): -1.819 ----- -0.919 -0.480 ----- -0.704 RESID 128 (E): -0.384 ----- 0.779 -1.160 -1.052 -0.079 RESID 129 (I): 1.431 ----- -1.158 -0.164 -0.536 0.057 RESID 130 (Y): -2.307 ----- 1.166 -4.658 -1.958 -0.474 RESID 131 (K): -2.715 ----- -0.834 0.225 -1.089 0.077 RESID 132 (R): -1.601 ----- 0.446 -0.104 -1.655 -0.328 RESID 133 (W): 3.645 ----- -0.543 -0.872 -0.129 0.293 RESID 134 (I): -0.364 ----- -0.059 -0.818 -0.563 0.444 RESID 135 (I): 1.548 ----- 0.375 0.379 -1.097 0.593 RESID 136 (L): 2.001 ----- 1.832 0.325 -1.093 -0.020 RESID 137 (G): 1.534 ----- -0.574 -0.041 ----- 0.112 RESID 138 (L): 0.556 ----- 0.208 -0.180 -0.599 1.007 RESID 139 (N): 0.202 ----- 0.382 0.012 0.189 0.281 RESID 140 (K): -0.857 ----- -0.116 1.075 -0.388 -0.061 RESID 141 (I): 0.000 ----- 0.710 -0.849 -0.701 -0.008 RESID 142 (V): -2.126 ----- 0.941 -0.923 -1.203 0.180 RESID 143 (R): 0.337 ----- -0.230 -1.048 -1.390 -0.492 RESID 144 (M): -0.558 ----- 0.567 -0.793 -1.830 0.194 RESID 145 (Y): -4.157 ----- 1.542 -1.013 1.918 0.026 RESID 146 (S): 2.601 ----- ----- -3.224 1.078 -0.575 RESID 147 (P): ----- ----- 1.838 0.550 -1.918 ----- RESID 148 (T): 2.970 ----- 0.978 0.964 -0.667 0.178 RESID 149 (S): -3.821 ----- 0.985 -0.755 -0.636 -0.309 RESID 150 (I): -2.150 ----- -0.987 -0.848 -0.312 0.660 RESID 151 (L): -1.131 ----- 0.592 -1.070 -1.500 -0.525 RESID 152 (D): 2.228 ----- -0.261 0.664 0.321 -0.237 RESID 153 (I): -1.568 ----- -0.932 -1.262 -1.056 -0.159 RESID 154 (R): -1.779 ----- 0.723 -0.214 -1.063 0.239 RESID 155 (Q): 1.702 ----- 0.852 -0.801 -2.664 -0.006 RESID 156 (G): 3.379 ----- -1.385 1.252 ----- 0.794 RESID 157 (P): ----- ----- -0.349 0.555 -2.431 ----- RESID 158 (K): -1.842 ----- -0.079 -1.552 -1.830 0.437 RESID 159 (E): 3.938 ----- -0.137 -0.653 0.695 -0.625 RESID 160 (P): ----- ----- 0.599 -0.245 -0.571 ----- RESID 161 (F): 3.236 ----- -0.150 0.189 -1.313 0.222 RESID 162 (R): -1.696 ----- -0.468 0.225 0.026 0.668 RESID 163 (D): -1.051 ----- 0.492 0.096 -1.329 -0.828 RESID 164 (Y): 2.937 ----- -1.793 -1.873 -0.886 -0.080 RESID 165 (V): 1.560 ----- 0.102 -0.923 -0.580 0.217 RESID 166 (D): -1.534 ----- 0.212 -0.184 -0.174 -0.329 RESID 167 (R): -0.057 ----- 0.087 0.515 -0.120 -0.067 RESID 168 (F): 3.134 ----- 0.160 -0.160 -0.367 0.357 RESID 169 (Y): -2.733 ----- 1.579 0.925 -2.151 -0.131 RESID 170 (K): 1.496 ----- 0.472 -0.413 -0.909 -0.168 RESID 171 (T): 0.843 ----- -0.791 -0.229 -0.803 -0.272 RESID 172 (L): 0.232 ----- 0.501 -0.541 -0.344 -0.232 RESID 173 (R): -0.996 ----- 0.213 -0.803 -0.930 -0.036 RESID 174 (A): 3.232 ----- 1.505 0.799 -1.431 0.241 RESID 175 (E): -1.097 ----- ----- 1.665 -1.485 0.536 RESID 176 (Q): ----- ----- 1.718 1.047 0.127 ----- RESID 177 (A): -1.557 ----- 1.914 1.603 -2.945 0.256 RESID 178 (S): -0.691 ----- -1.365 -0.255 -1.158 -0.361 RESID 179 (Q): -1.126 ----- ----- -2.785 -0.071 -0.556 RESID 182 (K): ----- ----- -1.679 ----- ----- ----- RESID 183 (N): 0.522 ----- -1.571 -2.557 -0.228 0.047 RESID 184 (A): 1.741 ----- -1.069 -1.847 -0.294 0.478 RESID 185 (A): 1.114 ----- -0.387 -2.603 -0.948 0.364 RESID 186 (T): 3.475 ----- -1.078 -1.108 -0.225 0.044 RESID 187 (E): -0.637 ----- 0.176 0.482 -1.912 0.340 RESID 188 (T): 3.146 ----- 0.552 1.138 -2.049 -0.534 RESID 189 (L): -1.156 ----- -0.267 -0.934 -0.698 -0.014 RESID 190 (L): 0.613 ----- 2.497 -0.334 -0.622 -0.081 RESID 191 (V): 2.591 ----- -1.395 0.243 -0.757 -0.086 RESID 192 (Q): -4.034 ----- -0.015 -0.183 -0.636 -0.741 RESID 193 (N): 0.496 ----- 0.907 -0.378 -1.440 -0.695 RESID 194 (A): 2.356 ----- -1.088 -0.637 -1.727 -0.253 RESID 195 (N): -0.038 ----- -2.385 -1.237 -2.815 0.746 RESID 196 (P): ----- ----- 0.766 0.269 -0.612 ----- RESID 197 (D): -0.317 ----- 0.825 0.599 -0.415 -1.504 RESID 198 (C): -3.098 ----- 0.543 1.564 -0.657 0.437 RESID 199 (K): 0.884 ----- -0.462 0.855 -1.012 0.804 RESID 200 (T): 0.721 ----- -0.141 0.455 -0.108 -0.189 RESID 201 (I): 0.994 ----- 0.117 -0.004 -0.587 -0.342 RESID 202 (L): -1.253 ----- 1.683 -0.627 -0.450 -0.084 RESID 203 (K): 0.949 ----- 1.244 0.390 -1.870 -0.049 RESID 204 (A): -0.524 ----- 1.202 1.147 -1.834 -0.344 RESID 205 (L): -1.695 ----- 0.980 1.775 -1.409 0.136 RESID 206 (G): -2.556 ----- -3.290 -0.407 ----- -0.995 RESID 207 (P): ----- ----- 0.505 -0.904 -1.161 ----- RESID 208 (G): 3.005 ----- 0.966 0.461 ----- 0.369 RESID 209 (A): -1.284 ----- 0.263 -0.446 -0.811 -0.753 RESID 210 (T): -5.281 ----- -0.058 -1.268 0.857 0.662 RESID 211 (L): -2.497 ----- 0.769 -0.788 -1.550 0.035 RESID 212 (E): -0.471 ----- 0.570 -0.171 -0.652 -0.464 RESID 213 (E): 1.751 ----- 0.928 -0.325 -0.622 0.241 RESID 214 (M): 1.281 ----- -0.928 0.018 -0.499 -0.006 RESID 215 (M): -2.040 ----- 1.536 0.430 -0.269 0.268 RESID 216 (T): 2.122 ----- -0.506 -0.520 -0.504 0.242 RESID 217 (A): -1.281 ----- 0.991 -0.011 -0.503 -0.277 RESID 218 (C): -4.928 ----- 1.547 2.013 -0.517 -0.373 RESID 219 (Q): 1.240 ----- 0.215 0.434 -1.192 0.016 RESID 220 (G): -3.711 ----- 0.450 -0.499 ----- -0.115 DATA CS_STAT_INFO N RMS: 2.405 ppm Count: 196 Average Difference: 0.156 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 206 Average Difference: -0.083 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 214 Average Difference: 0.362 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 196 Average Difference: 0.925 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.005 +/- 0.427 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.962 4.829 RESID 2 (I): C 175.063 175.063 174.589 0.474 RESID 2 (I): CA 60.065 60.065 59.673 0.392 RESID 2 (I): CB 36.867 36.867 41.270 -4.403 RESID 2 (I): H 8.831 8.831 7.983 0.848 RESID 3 (V): N 123.354 123.354 123.559 -0.205 RESID 3 (V): C 173.617 173.617 173.905 -0.288 RESID 3 (V): CA 58.823 58.823 60.612 -1.789 RESID 3 (V): CB 34.329 34.329 36.439 -2.110 RESID 3 (V): H 8.860 8.860 9.032 -0.172 RESID 4 (Q): N 122.481 122.481 122.064 0.417 RESID 4 (Q): C 176.888 176.888 175.651 1.237 RESID 4 (Q): CA 54.550 54.550 54.598 -0.048 RESID 4 (Q): CB 29.830 29.830 30.739 -0.909 RESID 4 (Q): H 8.296 8.296 8.515 -0.219 RESID 5 (N): N 124.947 124.947 123.060 1.887 RESID 5 (N): C 177.119 177.119 177.385 -0.266 RESID 5 (N): CA 50.735 50.735 53.649 -2.914 RESID 5 (N): CB 38.044 38.044 39.538 -1.494 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.124 -4.941 RESID 6 (L): C 178.117 178.117 176.675 1.442 RESID 6 (L): CA 56.988 56.988 57.120 -0.132 RESID 6 (L): CB 40.486 40.486 42.092 -1.605 RESID 6 (L): H 8.105 8.105 8.684 -0.579 RESID 7 (Q): N 116.388 116.388 117.694 -1.306 RESID 7 (Q): C 176.227 176.227 176.275 -0.048 RESID 7 (Q): CA 55.791 55.791 55.520 0.271 RESID 7 (Q): CB 27.704 27.704 28.046 -0.342 RESID 7 (Q): H 7.501 7.501 8.148 -0.647 RESID 8 (G): N 108.183 108.183 107.023 1.160 RESID 8 (G): C 174.173 174.173 173.896 0.277 RESID 8 (G): CA 45.064 45.064 45.236 -0.172 RESID 8 (G): H 8.026 8.026 7.632 0.394 RESID 9 (Q): N 120.487 120.487 119.101 1.386 RESID 9 (Q): C 175.131 175.131 175.556 -0.425 RESID 9 (Q): CA 53.886 53.886 55.065 -1.179 RESID 9 (Q): CB 28.735 28.735 29.217 -0.482 RESID 9 (Q): H 7.851 7.851 8.014 -0.163 RESID 10 (M): N 121.210 121.210 123.156 -1.946 RESID 10 (M): C 175.932 175.932 176.330 -0.398 RESID 10 (M): CA 53.785 53.785 54.338 -0.553 RESID 10 (M): CB 30.347 30.347 31.064 -0.717 RESID 10 (M): H 8.400 8.400 8.620 -0.220 RESID 11 (V): N 120.416 120.416 116.109 4.307 RESID 11 (V): C 174.205 174.205 173.810 0.395 RESID 11 (V): CA 59.235 59.235 58.481 0.754 RESID 11 (V): CB 34.596 34.596 35.381 -0.785 RESID 11 (V): H 9.040 9.040 8.930 0.110 RESID 12 (H): N 121.909 121.909 121.830 0.079 RESID 12 (H): CA 56.870 56.870 55.848 1.022 RESID 12 (H): CB 31.668 31.668 31.031 0.637 RESID 12 (H): H 8.642 8.642 8.716 -0.074 RESID 13 (Q): N 126.082 126.082 126.943 -0.861 RESID 13 (Q): C 173.720 173.720 174.056 -0.336 RESID 13 (Q): CA 53.626 53.626 54.131 -0.505 RESID 13 (Q): CB 31.475 31.475 30.729 0.746 RESID 13 (Q): H 7.896 7.896 7.756 0.140 RESID 14 (A): N 125.781 125.781 126.822 -1.041 RESID 14 (A): C 178.131 178.131 177.835 0.296 RESID 14 (A): CA 51.739 51.739 52.194 -0.455 RESID 14 (A): CB 18.009 18.009 19.658 -1.649 RESID 14 (A): H 8.247 8.247 8.284 -0.037 RESID 15 (I): N 121.877 121.877 122.987 -1.110 RESID 15 (I): C 174.650 174.650 176.450 -1.800 RESID 15 (I): CA 61.603 61.603 61.782 -0.179 RESID 15 (I): CB 37.613 37.613 38.169 -0.556 RESID 15 (I): H 8.202 8.202 8.518 -0.316 RESID 16 (S): N 123.697 123.697 123.002 0.695 RESID 16 (S): C 174.298 174.298 174.286 0.012 RESID 16 (S): CA 55.836 55.836 57.649 -1.813 RESID 16 (S): CB 63.057 63.057 63.392 -0.335 RESID 16 (S): H 8.384 8.384 8.461 -0.077 RESID 17 (P): C 178.827 178.827 178.454 0.373 RESID 17 (P): CA 64.869 64.869 65.571 -0.702 RESID 17 (P): CB 31.142 31.142 32.003 -0.861 RESID 18 (R): N 116.504 116.504 117.195 -0.691 RESID 18 (R): C 179.351 179.351 178.211 1.140 RESID 18 (R): CA 58.833 58.833 59.506 -0.673 RESID 18 (R): CB 28.926 28.926 30.020 -1.094 RESID 18 (R): H 7.897 7.897 8.560 -0.663 RESID 19 (T): N 119.908 119.908 117.736 2.172 RESID 19 (T): C 175.817 175.817 176.706 -0.889 RESID 19 (T): CA 65.762 65.762 66.694 -0.932 RESID 19 (T): CB 67.762 67.762 68.421 -0.659 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 122.361 -1.015 RESID 20 (L): C 178.591 178.591 179.259 -0.668 RESID 20 (L): CA 57.830 57.830 58.404 -0.574 RESID 20 (L): CB 40.426 40.426 41.650 -1.224 RESID 20 (L): H 7.956 7.956 8.594 -0.638 RESID 21 (N): N 116.331 116.331 117.488 -1.157 RESID 21 (N): C 177.526 177.526 177.448 0.078 RESID 21 (N): CA 55.679 55.679 56.475 -0.796 RESID 21 (N): CB 37.657 37.657 38.814 -1.157 RESID 21 (N): H 8.517 8.517 8.299 0.218 RESID 22 (A): N 122.526 122.526 123.513 -0.987 RESID 22 (A): CA 54.428 54.428 55.183 -0.755 RESID 22 (A): CB 17.409 17.409 18.026 -0.617 RESID 22 (A): H 7.702 7.702 7.979 -0.277 RESID 23 (W): C 175.906 175.906 178.095 -2.189 RESID 23 (W): CA 58.122 58.122 60.128 -2.006 RESID 23 (W): CB 29.341 29.341 29.891 -0.550 RESID 24 (V): N 118.480 118.480 118.323 0.157 RESID 24 (V): C 178.306 178.306 177.845 0.461 RESID 24 (V): CA 66.097 66.097 66.064 0.033 RESID 24 (V): CB 30.675 30.675 31.194 -0.519 RESID 24 (V): H 8.221 8.221 8.107 0.114 RESID 25 (K): N 118.035 118.035 121.513 -3.478 RESID 25 (K): C 178.704 178.704 178.632 0.072 RESID 25 (K): CA 58.386 58.386 59.435 -1.049 RESID 25 (K): CB 30.792 30.792 32.340 -1.548 RESID 25 (K): H 7.698 7.698 7.509 0.189 RESID 26 (V): C 177.469 177.469 178.008 -0.539 RESID 26 (V): CA 65.601 65.601 66.622 -1.021 RESID 27 (V): N 120.533 120.533 118.828 1.705 RESID 27 (V): C 179.017 179.017 177.688 1.329 RESID 27 (V): CA 65.302 65.302 66.076 -0.774 RESID 27 (V): CB 29.846 29.846 30.681 -0.835 RESID 27 (V): H 7.246 7.246 7.360 -0.114 RESID 28 (E): N 119.999 119.999 119.287 0.712 RESID 28 (E): C 178.548 178.548 179.317 -0.769 RESID 28 (E): CA 58.829 58.829 59.351 -0.522 RESID 28 (E): CB 28.996 28.996 29.546 -0.550 RESID 28 (E): H 8.163 8.163 7.583 0.580 RESID 29 (E): N 116.358 116.358 118.290 -1.932 RESID 29 (E): C 178.425 178.425 178.652 -0.227 RESID 29 (E): CA 58.042 58.042 58.114 -0.072 RESID 29 (E): CB 29.953 29.953 30.440 -0.487 RESID 29 (E): H 8.002 8.002 8.030 -0.028 RESID 30 (K): N 115.943 115.943 119.582 -3.639 RESID 30 (K): C 176.723 176.723 175.859 0.864 RESID 30 (K): CA 54.979 54.979 53.971 1.008 RESID 30 (K): CB 31.428 31.428 30.177 1.251 RESID 30 (K): H 8.310 8.310 8.251 0.059 RESID 31 (A): N 123.665 123.665 123.413 0.252 RESID 31 (A): C 174.015 174.015 176.783 -2.768 RESID 31 (A): CA 52.642 52.642 54.487 -1.845 RESID 31 (A): CB 16.588 16.588 18.555 -1.967 RESID 31 (A): H 7.781 7.781 7.310 0.471 RESID 32 (F): N 113.862 113.862 117.319 -3.457 RESID 32 (F): C 174.661 174.661 174.565 0.096 RESID 32 (F): CA 57.609 57.609 56.066 1.543 RESID 32 (F): CB 36.578 36.578 38.062 -1.484 RESID 32 (F): H 7.179 7.179 8.156 -0.977 RESID 33 (S): N 114.864 114.864 117.890 -3.026 RESID 33 (S): C 173.330 173.330 174.658 -1.328 RESID 33 (S): CA 56.575 56.575 56.040 0.535 RESID 33 (S): CB 62.710 62.710 64.137 -1.427 RESID 33 (S): H 7.105 7.105 7.597 -0.492 RESID 34 (P): C 178.587 178.587 178.107 0.480 RESID 34 (P): CA 65.758 65.758 65.229 0.529 RESID 34 (P): CB 30.853 30.853 31.768 -0.915 RESID 35 (E): N 116.240 116.240 118.053 -1.813 RESID 35 (E): C 177.344 177.344 178.372 -1.028 RESID 35 (E): CA 58.325 58.325 58.717 -0.392 RESID 35 (E): CB 28.896 28.896 29.092 -0.196 RESID 35 (E): H 8.506 8.506 7.716 0.790 RESID 36 (V): N 117.206 117.206 119.716 -2.510 RESID 36 (V): C 176.812 176.812 177.132 -0.320 RESID 36 (V): CA 64.643 64.643 66.033 -1.390 RESID 36 (V): CB 30.708 30.708 32.065 -1.357 RESID 36 (V): H 8.179 8.179 7.790 0.389 RESID 37 (I): N 119.576 119.576 120.419 -0.843 RESID 37 (I): C 175.364 175.364 174.847 0.517 RESID 37 (I): CA 67.294 67.294 67.275 0.019 RESID 37 (I): CB 34.031 34.031 35.535 -1.504 RESID 37 (I): H 7.438 7.438 7.564 -0.126 RESID 38 (P): C 180.208 180.208 179.047 1.161 RESID 38 (P): CA 64.991 64.991 65.949 -0.958 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.413 116.413 116.590 -0.177 RESID 39 (M): C 177.328 177.328 178.309 -0.981 RESID 39 (M): CA 57.774 57.774 57.430 0.344 RESID 39 (M): CB 31.107 31.107 31.624 -0.517 RESID 39 (M): H 7.024 7.024 7.521 -0.497 RESID 40 (F): N 120.989 120.989 121.003 -0.014 RESID 40 (F): C 178.739 178.739 177.285 1.454 RESID 40 (F): CA 61.458 61.458 61.645 -0.187 RESID 40 (F): CB 37.571 37.571 38.922 -1.351 RESID 40 (F): H 8.736 8.736 8.973 -0.237 RESID 41 (S): N 114.834 114.834 115.643 -0.809 RESID 41 (S): C 175.784 175.784 175.771 0.013 RESID 41 (S): CA 61.979 61.979 61.451 0.528 RESID 41 (S): H 8.329 8.329 8.181 0.148 RESID 42 (A): N 122.458 122.458 123.708 -1.250 RESID 42 (A): C 180.324 180.324 180.399 -0.075 RESID 42 (A): CA 54.372 54.372 54.479 -0.107 RESID 42 (A): CB 17.418 17.418 18.925 -1.507 RESID 42 (A): H 7.710 7.710 7.458 0.252 RESID 44 (S): N 109.668 109.668 112.597 -2.929 RESID 44 (S): C 174.789 174.789 173.820 0.969 RESID 44 (S): CA 57.032 57.032 58.100 -1.068 RESID 44 (S): CB 62.801 62.801 62.669 0.132 RESID 44 (S): H 7.079 7.079 7.535 -0.456 RESID 45 (E): N 125.622 125.622 121.460 4.162 RESID 45 (E): C 178.227 178.227 177.000 1.227 RESID 45 (E): CA 57.752 57.752 57.603 0.149 RESID 45 (E): CB 28.288 28.288 29.574 -1.286 RESID 45 (E): H 7.015 7.015 7.040 -0.025 RESID 46 (G): N 115.828 115.828 111.275 4.553 RESID 46 (G): C 174.318 174.318 174.271 0.047 RESID 46 (G): CA 45.438 45.438 44.917 0.521 RESID 46 (G): H 9.212 9.212 8.424 0.788 RESID 47 (A): N 120.284 120.284 124.715 -4.431 RESID 47 (A): C 178.457 178.457 177.071 1.386 RESID 47 (A): CA 52.699 52.699 52.084 0.615 RESID 47 (A): CB 19.291 19.291 19.539 -0.248 RESID 47 (A): H 7.416 7.416 7.457 -0.041 RESID 48 (T): N 109.449 109.449 116.226 -6.777 RESID 48 (T): C 174.625 174.625 174.540 0.085 RESID 48 (T): CA 59.499 59.499 60.408 -0.909 RESID 48 (T): CB 68.913 68.913 68.501 0.412 RESID 48 (T): H 8.718 8.718 8.186 0.532 RESID 49 (P): C 176.943 176.943 178.445 -1.502 RESID 49 (P): CA 66.751 66.751 66.268 0.483 RESID 49 (P): CB 29.736 29.736 31.643 -1.907 RESID 50 (Q): N 116.424 116.424 117.224 -0.800 RESID 50 (Q): C 178.919 178.919 177.806 1.113 RESID 50 (Q): CA 59.693 59.693 59.150 0.543 RESID 50 (Q): CB 28.084 28.084 28.277 -0.193 RESID 50 (Q): H 8.342 8.342 7.999 0.343 RESID 51 (D): N 120.826 120.826 120.409 0.417 RESID 51 (D): C 178.224 178.224 179.035 -0.811 RESID 51 (D): CA 57.228 57.228 57.270 -0.042 RESID 51 (D): CB 40.617 40.617 40.567 0.050 RESID 51 (D): H 7.919 7.919 7.655 0.264 RESID 52 (L): N 120.317 120.317 119.678 0.639 RESID 52 (L): C 178.982 178.982 179.120 -0.138 RESID 52 (L): CA 57.690 57.690 58.180 -0.490 RESID 52 (L): CB 39.442 39.442 41.776 -2.334 RESID 52 (L): H 8.039 8.039 8.337 -0.298 RESID 53 (N): N 118.163 118.163 117.230 0.933 RESID 53 (N): C 178.149 178.149 177.563 0.586 RESID 53 (N): CA 56.040 56.040 56.061 -0.021 RESID 53 (N): CB 36.716 36.716 38.559 -1.843 RESID 53 (N): H 8.595 8.595 8.397 0.198 RESID 54 (T): N 120.183 120.183 118.030 2.153 RESID 54 (T): C 177.093 177.093 176.350 0.743 RESID 54 (T): CA 66.747 66.747 67.077 -0.330 RESID 54 (T): CB 67.605 67.605 68.924 -1.319 RESID 54 (T): H 8.362 8.362 8.030 0.332 RESID 55 (M): N 120.374 120.374 119.382 0.992 RESID 55 (M): C 179.477 179.477 179.290 0.187 RESID 55 (M): CA 59.922 59.922 57.945 1.977 RESID 55 (M): CB 32.091 32.091 31.559 0.532 RESID 55 (M): H 7.905 7.905 7.978 -0.073 RESID 56 (L): N 121.034 121.034 120.127 0.907 RESID 56 (L): C 178.977 178.977 179.406 -0.429 RESID 56 (L): CA 57.690 57.690 57.553 0.137 RESID 56 (L): CB 40.223 40.223 41.329 -1.106 RESID 56 (L): H 8.525 8.525 8.043 0.482 RESID 57 (N): N 116.447 116.447 118.581 -2.134 RESID 57 (N): C 177.102 177.102 177.737 -0.635 RESID 57 (N): CA 54.773 54.773 56.020 -1.247 RESID 57 (N): CB 37.490 37.490 38.699 -1.209 RESID 57 (N): H 8.375 8.375 8.645 -0.270 RESID 58 (T): N 111.724 111.724 114.752 -3.028 RESID 58 (T): C 174.958 174.958 175.662 -0.704 RESID 58 (T): CA 63.653 63.653 65.253 -1.600 RESID 58 (T): CB 68.986 68.986 69.129 -0.144 RESID 58 (T): H 7.483 7.483 7.865 -0.382 RESID 59 (V): N 120.153 120.153 115.744 4.409 RESID 59 (V): C 175.994 175.994 176.630 -0.636 RESID 59 (V): CA 62.564 62.564 60.517 2.047 RESID 59 (V): CB 30.523 30.523 31.236 -0.713 RESID 59 (V): H 7.307 7.307 7.541 -0.234 RESID 60 (G): N 113.309 113.309 111.048 2.261 RESID 60 (G): C 174.472 174.472 175.255 -0.783 RESID 60 (G): CA 44.892 44.892 47.298 -2.406 RESID 60 (G): H 8.197 8.197 7.499 0.698 RESID 61 (G): N 108.981 108.981 108.561 0.420 RESID 61 (G): C 173.931 173.931 175.418 -1.487 RESID 61 (G): CA 44.938 44.938 45.989 -1.051 RESID 61 (G): H 8.205 8.205 8.392 -0.187 RESID 62 (H): N 119.423 119.423 122.930 -3.507 RESID 62 (H): CA 55.375 55.375 55.719 -0.344 RESID 62 (H): CB 28.338 28.338 27.928 0.410 RESID 62 (H): H 8.249 8.249 7.792 0.457 RESID 63 (Q): N 120.112 120.112 125.274 -5.162 RESID 63 (Q): C 178.619 178.619 177.087 1.532 RESID 63 (Q): CA 60.016 60.016 59.116 0.900 RESID 63 (Q): CB 27.470 27.470 28.287 -0.817 RESID 63 (Q): H 8.312 8.312 8.022 0.290 RESID 64 (A): N 122.070 122.070 121.957 0.113 RESID 64 (A): C 180.645 180.645 179.188 1.457 RESID 64 (A): CA 54.363 54.363 54.482 -0.119 RESID 64 (A): CB 16.830 16.830 17.703 -0.873 RESID 64 (A): H 8.646 8.646 8.471 0.175 RESID 65 (A): N 122.101 122.101 121.666 0.435 RESID 65 (A): C 179.165 179.165 179.193 -0.028 RESID 65 (A): CA 54.323 54.323 54.943 -0.620 RESID 65 (A): CB 17.403 17.403 18.473 -1.070 RESID 65 (A): H 7.938 7.938 8.223 -0.285 RESID 66 (M): N 115.922 115.922 118.451 -2.529 RESID 66 (M): C 179.437 179.437 178.352 1.085 RESID 66 (M): CA 56.210 56.210 58.248 -2.038 RESID 66 (M): CB 29.680 29.680 32.003 -2.323 RESID 66 (M): H 8.328 8.328 8.457 -0.129 RESID 67 (Q): N 120.598 120.598 118.429 2.169 RESID 67 (Q): C 178.374 178.374 178.448 -0.074 RESID 67 (Q): CA 58.420 58.420 58.818 -0.398 RESID 67 (Q): CB 26.882 26.882 28.197 -1.315 RESID 67 (Q): H 8.174 8.174 8.181 -0.007 RESID 68 (M): N 119.693 119.693 120.492 -0.799 RESID 68 (M): C 179.669 179.669 178.404 1.265 RESID 68 (M): CA 58.406 58.406 57.721 0.685 RESID 68 (M): CB 31.717 31.717 32.166 -0.449 RESID 68 (M): H 7.557 7.557 7.680 -0.123 RESID 69 (L): N 123.248 123.248 119.891 3.357 RESID 69 (L): C 178.454 178.454 178.846 -0.392 RESID 69 (L): CA 58.521 58.521 57.992 0.529 RESID 69 (L): CB 40.712 40.712 41.228 -0.516 RESID 69 (L): H 8.287 8.287 8.377 -0.090 RESID 70 (K): N 119.528 119.528 120.122 -0.594 RESID 70 (K): C 178.891 178.891 178.629 0.262 RESID 70 (K): CA 59.369 59.369 60.393 -1.024 RESID 70 (K): CB 30.800 30.800 32.270 -1.470 RESID 70 (K): H 8.306 8.306 8.350 -0.044 RESID 71 (E): N 119.059 119.059 118.135 0.924 RESID 71 (E): C 179.464 179.464 179.221 0.243 RESID 71 (E): CA 59.103 59.103 59.091 0.012 RESID 71 (E): CB 28.395 28.395 29.174 -0.779 RESID 71 (E): H 8.163 8.163 7.929 0.234 RESID 72 (T): N 117.976 117.976 116.890 1.086 RESID 72 (T): C 175.916 175.916 176.479 -0.563 RESID 72 (T): CA 66.907 66.907 67.331 -0.424 RESID 72 (T): CB 68.163 68.163 68.669 -0.506 RESID 72 (T): H 7.794 7.794 7.671 0.123 RESID 73 (I): N 122.293 122.293 122.028 0.265 RESID 73 (I): C 176.844 176.844 177.582 -0.738 RESID 73 (I): CA 65.347 65.347 65.767 -0.420 RESID 73 (I): CB 37.020 37.020 37.838 -0.818 RESID 73 (I): H 8.260 8.260 8.581 -0.321 RESID 74 (N): N 116.956 116.956 118.141 -1.185 RESID 74 (N): C 178.642 178.642 177.607 1.035 RESID 74 (N): CA 55.588 55.588 56.767 -1.179 RESID 74 (N): CB 37.023 37.023 38.185 -1.162 RESID 74 (N): H 8.165 8.165 8.574 -0.409 RESID 75 (E): N 122.128 122.128 120.689 1.439 RESID 75 (E): C 179.549 179.549 178.593 0.956 RESID 75 (E): CA 58.896 58.896 59.086 -0.190 RESID 75 (E): CB 28.408 28.408 29.215 -0.807 RESID 75 (E): H 7.915 7.915 7.860 0.055 RESID 76 (E): N 120.857 120.857 118.915 1.942 RESID 76 (E): C 179.419 179.419 178.612 0.807 RESID 76 (E): CA 57.647 57.647 58.361 -0.714 RESID 76 (E): CB 26.078 26.078 28.377 -2.299 RESID 76 (E): H 8.090 8.090 8.099 -0.009 RESID 77 (A): N 124.318 124.318 121.292 3.026 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.437 54.437 54.860 -0.423 RESID 77 (A): CB 16.640 16.640 17.973 -1.333 RESID 77 (A): H 8.246 8.246 7.932 0.314 RESID 78 (A): N 119.667 119.667 120.567 -0.900 RESID 78 (A): C 181.374 181.374 179.966 1.408 RESID 78 (A): CA 54.261 54.261 54.971 -0.710 RESID 78 (A): CB 16.777 16.777 18.225 -1.448 RESID 78 (A): H 7.439 7.439 7.720 -0.281 RESID 79 (E): N 121.472 121.472 118.945 2.527 RESID 79 (E): C 178.435 178.435 178.520 -0.085 RESID 79 (E): CA 58.099 58.099 58.926 -0.827 RESID 79 (E): CB 28.086 28.086 29.622 -1.536 RESID 79 (E): H 7.696 7.696 7.615 0.081 RESID 80 (W): N 121.572 121.572 122.335 -0.763 RESID 80 (W): C 179.617 179.617 177.965 1.652 RESID 80 (W): CA 61.361 61.361 60.490 0.871 RESID 80 (W): CB 28.839 28.839 29.775 -0.936 RESID 80 (W): H 8.413 8.413 8.713 -0.300 RESID 81 (D): N 120.002 120.002 118.409 1.593 RESID 81 (D): C 178.558 178.558 178.304 0.254 RESID 81 (D): CA 57.136 57.136 57.075 0.061 RESID 81 (D): CB 38.951 38.951 40.893 -1.942 RESID 81 (D): H 8.161 8.161 8.162 -0.001 RESID 82 (R): N 121.010 121.010 118.283 2.727 RESID 82 (R): C 178.218 178.218 178.459 -0.241 RESID 82 (R): CA 58.773 58.773 58.253 0.520 RESID 82 (R): CB 29.605 29.605 30.038 -0.433 RESID 82 (R): H 7.766 7.766 7.450 0.316 RESID 83 (L): N 117.107 117.107 118.404 -1.297 RESID 83 (L): C 176.303 176.303 177.187 -0.884 RESID 83 (L): CA 54.728 54.728 56.638 -1.910 RESID 83 (L): CB 41.570 41.570 42.322 -0.752 RESID 83 (L): H 7.525 7.525 7.925 -0.400 RESID 84 (H): N 117.358 117.358 114.419 2.939 RESID 84 (H): CA 52.667 52.667 52.648 0.019 RESID 84 (H): CB 26.492 26.492 28.661 -2.169 RESID 84 (H): H 7.603 7.603 7.924 -0.321 RESID 85 (P): C 177.121 177.121 176.867 0.254 RESID 85 (P): CA 62.693 62.693 62.603 0.090 RESID 85 (P): CB 30.970 30.970 32.467 -1.497 RESID 86 (V): N 121.059 121.059 119.130 1.929 RESID 86 (V): C 176.303 176.303 176.031 0.272 RESID 86 (V): CA 61.702 61.702 62.687 -0.985 RESID 86 (V): CB 31.957 31.957 32.455 -0.498 RESID 86 (V): H 8.126 8.126 8.052 0.074 RESID 87 (H): N 125.415 125.415 121.222 4.193 RESID 87 (H): CA 55.425 55.425 54.569 0.856 RESID 87 (H): CB 29.192 29.192 30.100 -0.908 RESID 87 (H): H 8.746 8.746 7.782 0.964 RESID 88 (A): N 127.648 127.648 128.290 -0.642 RESID 88 (A): C 177.480 177.480 178.304 -0.824 RESID 88 (A): CA 51.855 51.855 52.703 -0.848 RESID 88 (A): CB 18.400 18.400 18.751 -0.351 RESID 88 (A): H 8.377 8.377 8.765 -0.388 RESID 89 (G): N 109.302 109.302 109.422 -0.120 RESID 89 (G): C 171.236 171.236 172.974 -1.738 RESID 89 (G): CA 43.948 43.948 43.914 0.034 RESID 89 (G): H 7.929 7.929 8.308 -0.379 RESID 90 (P): C 176.953 176.953 176.447 0.506 RESID 90 (P): CA 62.511 62.511 62.927 -0.416 RESID 90 (P): CB 31.228 31.228 32.780 -1.552 RESID 91 (I): N 122.181 122.181 117.051 5.130 RESID 91 (I): C 175.776 175.776 175.454 0.322 RESID 91 (I): CA 59.711 59.711 60.349 -0.638 RESID 91 (I): CB 37.679 37.679 38.513 -0.834 RESID 91 (I): H 8.239 8.239 8.068 0.171 RESID 92 (A): N 130.746 130.746 129.876 0.870 RESID 92 (A): C 175.049 175.049 177.322 -2.273 RESID 92 (A): CA 50.054 50.054 50.617 -0.563 RESID 92 (A): CB 17.059 17.059 18.254 -1.195 RESID 92 (A): H 8.260 8.260 8.461 -0.201 RESID 93 (P): C 178.165 178.165 177.172 0.993 RESID 93 (P): CA 63.580 63.580 64.472 -0.892 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.275 112.275 103.757 8.518 RESID 94 (G): C 174.269 174.269 173.838 0.431 RESID 94 (G): CA 44.895 44.895 44.934 -0.039 RESID 94 (G): H 8.610 8.610 8.150 0.460 RESID 95 (Q): N 120.052 120.052 118.834 1.218 RESID 95 (Q): C 175.195 175.195 175.325 -0.130 RESID 95 (Q): CA 54.175 54.175 54.150 0.025 RESID 95 (Q): CB 28.925 28.925 31.054 -2.129 RESID 95 (Q): H 7.785 7.785 7.916 -0.131 RESID 96 (M): N 121.572 121.572 119.804 1.768 RESID 96 (M): C 176.072 176.072 175.904 0.168 RESID 96 (M): CA 54.297 54.297 53.451 0.846 RESID 96 (M): CB 33.491 33.491 34.424 -0.933 RESID 96 (M): H 8.414 8.414 8.297 0.117 RESID 97 (R): N 123.907 123.907 124.753 -0.846 RESID 97 (R): C 174.875 174.875 176.104 -1.229 RESID 97 (R): CA 54.851 54.851 56.425 -1.574 RESID 97 (R): CB 29.102 29.102 31.053 -1.951 RESID 97 (R): H 8.664 8.664 8.600 0.064 RESID 98 (E): N 123.482 123.482 125.992 -2.510 RESID 98 (E): C 174.698 174.698 175.050 -0.352 RESID 98 (E): CA 53.830 53.830 54.666 -0.836 RESID 98 (E): CB 28.870 28.870 29.494 -0.624 RESID 98 (E): H 8.642 8.642 8.797 -0.155 RESID 99 (P): C 177.311 177.311 176.840 0.471 RESID 99 (P): CA 62.255 62.255 62.017 0.238 RESID 100 (R): N 122.208 122.208 120.928 1.280 RESID 100 (R): C 178.541 178.541 178.549 -0.008 RESID 100 (R): CA 52.801 52.801 54.096 -1.295 RESID 100 (R): CB 29.642 29.642 31.373 -1.732 RESID 100 (R): H 9.697 9.697 8.454 1.243 RESID 101 (G): N 117.170 117.170 108.726 8.444 RESID 101 (G): C 176.082 176.082 176.024 0.058 RESID 101 (G): CA 48.020 48.020 47.418 0.602 RESID 101 (G): H 11.573 11.573 9.179 2.394 RESID 102 (S): N 115.094 115.094 115.339 -0.245 RESID 102 (S): C 176.937 176.937 175.853 1.084 RESID 102 (S): CA 60.434 60.434 60.583 -0.149 RESID 102 (S): CB 61.273 61.273 62.321 -1.048 RESID 102 (S): H 9.196 9.196 8.375 0.821 RESID 103 (D): N 123.328 123.328 123.741 -0.413 RESID 103 (D): C 179.792 179.792 177.906 1.886 RESID 103 (D): CA 56.436 56.436 56.930 -0.494 RESID 103 (D): CB 40.620 40.620 40.377 0.243 RESID 103 (D): H 7.310 7.310 7.365 -0.055 RESID 104 (I): N 126.102 126.102 119.002 7.100 RESID 104 (I): C 172.720 172.720 176.514 -3.794 RESID 104 (I): CA 65.307 65.307 64.010 1.296 RESID 104 (I): CB 35.733 35.733 37.435 -1.702 RESID 104 (I): H 7.372 7.372 7.442 -0.070 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.569 -0.322 RESID 105 (A): CA 50.100 50.100 51.642 -1.542 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.904 6.904 7.544 -0.640 RESID 106 (G): N 102.538 102.538 106.849 -4.311 RESID 106 (G): C 173.806 173.806 175.564 -1.758 RESID 106 (G): CA 44.927 44.927 45.739 -0.812 RESID 106 (G): H 6.898 6.898 7.258 -0.360 RESID 107 (T): N 113.544 113.544 115.056 -1.512 RESID 107 (T): C 177.016 177.016 175.656 1.360 RESID 107 (T): CA 63.516 63.516 65.010 -1.494 RESID 107 (T): CB 68.163 68.163 68.970 -0.807 RESID 107 (T): H 8.163 8.163 7.957 0.206 RESID 108 (T): N 106.573 106.573 112.988 -6.415 RESID 108 (T): C 173.268 173.268 174.143 -0.875 RESID 108 (T): CA 60.605 60.605 61.590 -0.986 RESID 108 (T): CB 68.841 68.841 69.638 -0.796 RESID 108 (T): H 7.075 7.075 7.589 -0.514 RESID 109 (S): N 112.536 112.536 117.087 -4.551 RESID 109 (S): C 174.094 174.094 173.682 0.412 RESID 109 (S): CA 53.701 53.701 56.939 -3.238 RESID 109 (S): CB 65.895 65.895 66.757 -0.862 RESID 109 (S): H 7.060 7.060 7.761 -0.701 RESID 110 (T): N 113.004 113.004 114.034 -1.030 RESID 110 (T): C 175.876 175.876 175.696 0.180 RESID 110 (T): CA 59.162 59.162 60.111 -0.949 RESID 110 (T): CB 70.769 70.769 70.373 0.397 RESID 110 (T): H 8.787 8.787 8.359 0.428 RESID 111 (L): N 122.967 122.967 123.736 -0.769 RESID 111 (L): C 178.174 178.174 178.271 -0.097 RESID 111 (L): CA 56.860 56.860 57.954 -1.094 RESID 111 (L): CB 39.984 39.984 41.144 -1.160 RESID 111 (L): H 8.741 8.741 8.705 0.036 RESID 112 (Q): N 116.024 116.024 117.031 -1.007 RESID 112 (Q): C 179.694 179.694 178.553 1.141 RESID 112 (Q): CA 59.104 59.104 59.341 -0.237 RESID 112 (Q): CB 26.831 26.831 27.709 -0.878 RESID 112 (Q): H 8.081 8.081 8.806 -0.725 RESID 113 (E): N 121.141 121.141 120.008 1.133 RESID 113 (E): C 177.759 177.759 179.045 -1.286 RESID 113 (E): CA 58.358 58.358 59.089 -0.730 RESID 113 (E): CB 28.283 28.283 29.149 -0.866 RESID 113 (E): H 7.593 7.593 7.641 -0.048 RESID 114 (Q): N 118.198 118.198 119.392 -1.194 RESID 114 (Q): C 178.242 178.242 178.650 -0.408 RESID 114 (Q): CA 59.583 59.583 59.461 0.122 RESID 114 (Q): CB 26.944 26.944 28.933 -1.989 RESID 114 (Q): H 7.933 7.933 8.161 -0.228 RESID 115 (I): N 118.448 118.448 120.109 -1.661 RESID 115 (I): C 179.560 179.560 178.370 1.190 RESID 115 (I): CA 65.155 65.155 64.778 0.377 RESID 115 (I): CB 37.279 37.279 37.771 -0.492 RESID 115 (I): H 8.568 8.568 8.613 -0.045 RESID 116 (G): N 111.302 111.302 108.079 3.223 RESID 116 (G): C 176.050 176.050 175.614 0.436 RESID 116 (G): CA 46.771 46.771 46.834 -0.063 RESID 116 (G): H 8.091 8.091 8.101 -0.010 RESID 117 (W): N 121.876 121.876 121.047 0.829 RESID 117 (W): C 178.942 178.942 178.208 0.734 RESID 117 (W): CA 61.621 61.621 58.730 2.891 RESID 117 (W): CB 26.857 26.857 29.499 -2.642 RESID 117 (W): H 8.199 8.199 7.819 0.380 RESID 118 (M): N 116.528 116.528 118.196 -1.668 RESID 118 (M): C 177.384 177.384 177.293 0.091 RESID 118 (M): CA 59.275 59.275 57.831 1.444 RESID 118 (M): CB 33.959 33.959 32.445 1.514 RESID 118 (M): H 8.442 8.442 8.362 0.080 RESID 119 (T): N 105.036 105.036 108.667 -3.631 RESID 119 (T): C 173.698 173.698 174.617 -0.919 RESID 119 (T): CA 60.667 60.667 61.554 -0.887 RESID 119 (T): CB 69.513 69.513 69.156 0.357 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 123.481 0.347 RESID 120 (H): CA 56.865 56.865 56.492 0.374 RESID 120 (H): CB 28.064 28.064 31.292 -3.228 RESID 120 (H): H 7.160 7.160 7.869 -0.709 RESID 121 (N): N 119.862 119.862 120.278 -0.416 RESID 121 (N): C 172.676 172.676 173.467 -0.791 RESID 121 (N): CA 48.832 48.832 50.645 -1.813 RESID 121 (N): CB 39.097 39.097 38.122 0.975 RESID 121 (N): H 7.310 7.310 7.393 -0.083 RESID 123 (P): C 177.534 177.534 176.081 1.453 RESID 123 (P): CA 63.741 63.741 63.250 0.491 RESID 123 (P): CB 31.775 31.775 32.263 -0.488 RESID 124 (I): N 122.925 122.925 121.976 0.949 RESID 124 (I): C 176.283 176.283 174.812 1.471 RESID 124 (I): CA 58.730 58.730 57.185 1.545 RESID 124 (I): CB 37.233 37.233 37.897 -0.664 RESID 124 (I): H 8.174 8.174 8.635 -0.461 RESID 125 (P): C 176.868 176.868 177.661 -0.793 RESID 125 (P): CA 62.385 62.385 62.064 0.321 RESID 125 (P): CB 27.782 27.782 29.749 -1.967 RESID 126 (V): N 116.272 116.272 118.633 -2.361 RESID 126 (V): C 176.584 176.584 177.192 -0.608 RESID 126 (V): CA 65.369 65.369 65.702 -0.333 RESID 126 (V): CB 29.835 29.835 30.442 -0.607 RESID 126 (V): H 8.968 8.968 8.113 0.855 RESID 127 (G): N 106.453 106.453 108.808 -2.355 RESID 127 (G): C 174.703 174.703 175.543 -0.840 RESID 127 (G): CA 46.759 46.759 47.259 -0.500 RESID 127 (G): H 7.649 7.649 8.425 -0.776 RESID 128 (E): N 121.659 121.659 121.844 -0.185 RESID 128 (E): C 179.564 179.564 178.630 0.934 RESID 128 (E): CA 57.803 57.803 59.103 -1.300 RESID 128 (E): CB 28.427 28.427 29.510 -1.083 RESID 128 (E): H 7.491 7.491 7.526 -0.035 RESID 129 (I): N 121.519 121.519 119.682 1.837 RESID 129 (I): C 176.160 176.160 177.567 -1.407 RESID 129 (I): CA 64.796 64.796 63.610 1.186 RESID 129 (I): CB 37.048 37.048 36.389 0.659 RESID 129 (I): H 7.994 7.994 7.982 0.012 RESID 130 (Y): N 117.160 117.160 120.167 -3.007 RESID 130 (Y): C 178.253 178.253 177.325 0.928 RESID 130 (Y): CA 55.169 55.169 60.308 -5.139 RESID 130 (Y): CB 35.832 35.832 37.761 -1.929 RESID 130 (Y): H 7.161 7.161 7.708 -0.547 RESID 131 (K): N 116.788 116.788 119.363 -2.575 RESID 131 (K): C 177.725 177.725 178.910 -1.185 RESID 131 (K): CA 59.987 59.987 59.812 0.175 RESID 131 (K): CB 31.065 31.065 32.136 -1.071 RESID 131 (K): H 7.892 7.892 7.786 0.106 RESID 132 (R): N 118.026 118.026 119.049 -1.023 RESID 132 (R): C 179.174 179.174 178.976 0.198 RESID 132 (R): CA 59.443 59.443 59.336 0.107 RESID 132 (R): CB 28.352 28.352 29.691 -1.339 RESID 132 (R): H 7.443 7.443 7.804 -0.361 RESID 133 (W): N 122.221 122.221 119.534 2.687 RESID 133 (W): C 178.412 178.412 178.947 -0.535 RESID 133 (W): CA 57.964 57.964 58.988 -1.024 RESID 133 (W): CB 28.473 28.473 28.288 0.185 RESID 133 (W): H 7.838 7.838 7.585 0.253 RESID 134 (I): N 119.651 119.651 119.990 -0.339 RESID 134 (I): C 178.206 178.206 178.253 -0.047 RESID 134 (I): CA 64.967 64.967 65.772 -0.805 RESID 134 (I): CB 36.899 36.899 37.446 -0.547 RESID 134 (I): H 8.356 8.356 7.900 0.456 RESID 135 (I): N 121.563 121.563 119.998 1.565 RESID 135 (I): C 178.458 178.458 178.072 0.386 RESID 135 (I): CA 65.746 65.746 65.352 0.394 RESID 135 (I): CB 36.587 36.587 37.672 -1.085 RESID 135 (I): H 8.721 8.721 8.106 0.615 RESID 136 (L): N 122.910 122.910 120.910 2.000 RESID 136 (L): C 180.667 180.667 178.835 1.832 RESID 136 (L): CA 58.362 58.362 58.040 0.322 RESID 136 (L): CB 40.278 40.278 41.370 -1.092 RESID 136 (L): H 8.195 8.195 8.210 -0.015 RESID 137 (G): N 108.300 108.300 106.952 1.348 RESID 137 (G): C 175.559 175.559 176.071 -0.512 RESID 137 (G): CA 47.114 47.114 47.244 -0.130 RESID 137 (G): H 8.104 8.104 8.048 0.056 RESID 138 (L): N 123.101 123.101 122.732 0.369 RESID 138 (L): C 178.850 178.850 178.746 0.104 RESID 138 (L): CA 57.568 57.568 57.588 -0.020 RESID 138 (L): CB 40.986 40.986 41.401 -0.415 RESID 138 (L): H 9.333 9.333 8.247 1.086 RESID 139 (N): N 117.852 117.852 117.522 0.330 RESID 139 (N): C 177.742 177.742 177.437 0.305 RESID 139 (N): CA 56.533 56.533 56.547 -0.014 RESID 139 (N): CB 38.540 38.540 38.450 0.090 RESID 139 (N): H 8.600 8.600 8.335 0.265 RESID 140 (K): N 119.693 119.693 120.384 -0.691 RESID 140 (K): C 178.941 178.941 179.058 -0.117 RESID 140 (K): CA 59.532 59.532 59.392 0.140 RESID 140 (K): CB 31.590 31.590 32.373 -0.783 RESID 140 (K): H 7.498 7.498 7.543 -0.045 RESID 141 (I): N 120.496 120.496 120.125 0.371 RESID 141 (I): C 178.242 178.242 177.841 0.401 RESID 141 (I): CA 64.715 64.715 65.331 -0.616 RESID 141 (I): CB 37.361 37.361 37.976 -0.615 RESID 141 (I): H 7.830 7.830 7.940 -0.110 RESID 142 (V): N 118.907 118.907 118.292 0.615 RESID 142 (V): C 178.837 178.837 176.957 1.880 RESID 142 (V): CA 65.073 65.073 65.770 -0.697 RESID 142 (V): CB 30.815 30.815 31.283 -0.468 RESID 142 (V): H 8.405 8.405 8.191 0.214 RESID 143 (R): N 118.053 118.053 119.330 -1.277 RESID 143 (R): C 177.905 177.905 178.584 -0.679 RESID 143 (R): CA 57.985 57.985 58.551 -0.566 RESID 143 (R): CB 29.022 29.022 30.456 -1.434 RESID 143 (R): H 7.497 7.497 7.913 -0.416 RESID 144 (M): N 117.938 117.938 118.326 -0.388 RESID 144 (M): C 177.038 177.038 176.167 0.871 RESID 144 (M): CA 57.002 57.002 56.259 0.743 RESID 144 (M): CB 31.937 31.937 33.398 -1.461 RESID 144 (M): H 7.794 7.794 7.636 0.158 RESID 145 (Y): N 117.996 117.996 119.207 -1.211 RESID 145 (Y): C 175.823 175.823 174.895 0.928 RESID 145 (Y): CA 58.392 58.392 59.612 -1.220 RESID 145 (Y): CB 38.055 38.055 38.510 -0.455 RESID 145 (Y): H 7.957 7.957 7.998 -0.041 RESID 146 (S): N 117.703 117.703 118.265 -0.562 RESID 146 (S): CA 55.843 55.843 55.846 -0.003 RESID 146 (S): CB 62.819 62.819 65.124 -2.305 RESID 146 (S): H 7.816 7.816 7.828 -0.012 RESID 147 (P): C 177.307 177.307 176.846 0.461 RESID 147 (P): CA 62.982 62.982 63.318 -0.336 RESID 147 (P): CB 31.105 31.105 32.431 -1.326 RESID 148 (T): N 114.189 114.189 114.444 -0.255 RESID 148 (T): C 174.384 174.384 174.644 -0.260 RESID 148 (T): CA 61.754 61.754 63.190 -1.436 RESID 148 (T): CB 69.126 69.126 69.697 -0.571 RESID 148 (T): H 8.243 8.243 8.352 -0.109 RESID 149 (S): N 118.039 118.039 113.958 4.081 RESID 149 (S): C 176.049 176.049 174.318 1.731 RESID 149 (S): CA 57.084 57.084 57.596 -0.512 RESID 149 (S): CB 63.773 63.773 63.220 0.553 RESID 149 (S): H 8.209 8.209 7.510 0.699 RESID 150 (I): N 123.218 123.218 115.971 7.247 RESID 150 (I): C 175.838 175.838 176.095 -0.257 RESID 150 (I): CA 61.409 61.409 63.540 -2.131 RESID 150 (I): CB 37.304 37.304 36.471 0.833 RESID 150 (I): H 8.462 8.462 8.500 -0.038 RESID 151 (L): N 120.025 120.025 123.039 -3.014 RESID 151 (L): C 177.716 177.716 176.956 0.760 RESID 151 (L): CA 56.064 56.064 57.825 -1.761 RESID 151 (L): CB 40.557 40.557 41.646 -1.089 RESID 151 (L): H 7.571 7.571 8.556 -0.985 RESID 152 (D): N 116.908 116.908 112.768 4.140 RESID 152 (D): C 175.895 175.895 175.646 0.249 RESID 152 (D): CA 53.746 53.746 53.089 0.657 RESID 152 (D): CB 41.286 41.286 40.093 1.193 RESID 152 (D): H 7.630 7.630 8.338 -0.708 RESID 153 (I): N 122.319 122.319 123.507 -1.188 RESID 153 (I): C 173.853 173.853 175.221 -1.368 RESID 153 (I): CA 59.638 59.638 60.825 -1.187 RESID 153 (I): CB 34.747 34.747 35.508 -0.761 RESID 153 (I): H 7.403 7.403 7.529 -0.126 RESID 154 (R): N 124.387 124.387 126.344 -1.957 RESID 154 (R): C 175.827 175.827 175.111 0.716 RESID 154 (R): CA 53.765 53.765 54.088 -0.323 RESID 154 (R): CB 31.680 31.680 32.613 -0.933 RESID 154 (R): H 8.139 8.139 7.902 0.237 RESID 155 (Q): N 127.249 127.249 125.532 1.717 RESID 155 (Q): C 177.138 177.138 176.464 0.674 RESID 155 (Q): CA 55.402 55.402 56.082 -0.680 RESID 155 (Q): CB 26.369 26.369 29.255 -2.886 RESID 155 (Q): H 7.672 7.672 7.619 0.053 RESID 156 (G): N 116.938 116.938 113.568 3.370 RESID 156 (G): C 173.487 173.487 174.867 -1.380 RESID 156 (G): CA 44.636 44.636 43.386 1.250 RESID 156 (G): H 9.758 9.758 8.982 0.776 RESID 157 (P): C 177.032 177.032 177.248 -0.216 RESID 157 (P): CA 65.230 65.230 64.677 0.553 RESID 157 (P): CB 29.734 29.734 32.036 -2.302 RESID 158 (K): N 115.461 115.461 116.367 -0.906 RESID 158 (K): C 175.647 175.647 175.730 -0.083 RESID 158 (K): CA 53.583 53.583 55.087 -1.504 RESID 158 (K): CB 31.253 31.253 32.950 -1.697 RESID 158 (K): H 8.450 8.450 7.796 0.654 RESID 159 (E): N 126.095 126.095 122.556 3.539 RESID 159 (E): C 174.613 174.613 174.588 0.025 RESID 159 (E): CA 53.043 53.043 54.064 -1.021 RESID 159 (E): CB 30.960 30.960 30.780 0.180 RESID 159 (E): H 6.953 6.953 7.488 -0.535 RESID 160 (P): C 177.565 177.565 176.961 0.604 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 125.186 3.101 RESID 161 (F): C 176.802 176.802 176.885 -0.083 RESID 161 (F): CA 62.535 62.535 62.280 0.255 RESID 161 (F): CB 38.448 38.448 39.730 -1.282 RESID 161 (F): H 9.394 9.394 9.176 0.218 RESID 162 (R): N 116.012 116.012 117.461 -1.449 RESID 162 (R): C 177.306 177.306 177.387 -0.081 RESID 162 (R): CA 59.309 59.309 58.742 0.567 RESID 162 (R): CB 28.973 28.973 28.802 0.171 RESID 162 (R): H 8.971 8.971 8.385 0.586 RESID 163 (D): N 119.311 119.311 120.799 -1.488 RESID 163 (D): C 178.200 178.200 177.593 0.607 RESID 163 (D): CA 56.674 56.674 56.782 -0.108 RESID 163 (D): CB 39.404 39.404 40.737 -1.333 RESID 163 (D): H 6.904 6.904 7.753 -0.849 RESID 164 (Y): N 124.751 124.751 121.809 2.942 RESID 164 (Y): C 175.827 175.827 177.621 -1.794 RESID 164 (Y): CA 59.022 59.022 60.892 -1.870 RESID 164 (Y): CB 37.334 37.334 38.219 -0.886 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.976 1.475 RESID 165 (V): C 177.809 177.809 177.875 -0.066 RESID 165 (V): CA 65.890 65.890 66.841 -0.951 RESID 165 (V): CB 30.516 30.516 31.069 -0.553 RESID 165 (V): H 8.199 8.199 8.017 0.182 RESID 166 (D): N 117.911 117.911 119.578 -1.667 RESID 166 (D): C 178.810 178.810 179.009 -0.199 RESID 166 (D): CA 57.211 57.211 57.480 -0.269 RESID 166 (D): CB 40.419 40.419 40.115 0.304 RESID 166 (D): H 7.436 7.436 7.804 -0.368 RESID 167 (R): N 119.417 119.417 119.655 -0.238 RESID 167 (R): C 178.956 178.956 178.671 0.285 RESID 167 (R): CA 59.500 59.500 59.597 -0.097 RESID 167 (R): CB 29.748 29.748 30.271 -0.523 RESID 167 (R): H 7.846 7.846 7.949 -0.103 RESID 168 (F): N 124.802 124.802 121.433 3.369 RESID 168 (F): C 177.173 177.173 177.087 0.086 RESID 168 (F): CA 61.738 61.738 61.846 -0.108 RESID 168 (F): CB 38.397 38.397 38.770 -0.373 RESID 168 (F): H 8.937 8.937 8.577 0.360 RESID 169 (Y): N 116.773 116.773 119.345 -2.572 RESID 169 (Y): C 178.933 178.933 177.446 1.487 RESID 169 (Y): CA 62.795 62.795 62.355 0.440 RESID 169 (Y): CB 36.463 36.463 38.498 -2.034 RESID 169 (Y): H 8.588 8.588 8.749 -0.161 RESID 170 (K): N 121.137 121.137 119.384 1.753 RESID 170 (K): C 179.460 179.460 179.224 0.236 RESID 170 (K): CA 59.469 59.469 59.530 -0.061 RESID 170 (K): CB 31.416 31.416 32.021 -0.605 RESID 170 (K): H 8.188 8.188 8.378 -0.190 RESID 171 (T): N 117.164 117.164 116.611 0.553 RESID 171 (T): C 175.757 175.757 176.133 -0.376 RESID 171 (T): CA 65.985 65.985 66.012 -0.027 RESID 171 (T): CB 67.866 67.866 68.637 -0.771 RESID 171 (T): H 7.593 7.593 7.874 -0.281 RESID 172 (L): N 122.652 122.652 121.890 0.762 RESID 172 (L): C 178.272 178.272 179.011 -0.739 RESID 172 (L): CA 57.093 57.093 57.567 -0.474 RESID 172 (L): CB 41.061 41.061 41.490 -0.429 RESID 172 (L): H 7.822 7.822 8.066 -0.244 RESID 173 (R): N 116.836 116.836 118.722 -1.886 RESID 173 (R): C 177.861 177.861 178.113 -0.252 RESID 173 (R): CA 57.454 57.454 57.994 -0.540 RESID 173 (R): CB 28.836 28.836 29.363 -0.527 RESID 173 (R): H 7.868 7.868 8.020 -0.152 RESID 174 (A): N 122.072 122.072 119.558 2.514 RESID 174 (A): C 178.754 178.754 177.426 1.328 RESID 174 (A): CA 53.140 53.140 52.248 0.892 RESID 174 (A): CB 17.696 17.696 19.041 -1.345 RESID 174 (A): H 7.502 7.502 7.288 0.214 RESID 175 (E): N 118.608 118.608 119.270 -0.662 RESID 175 (E): CA 56.862 56.862 54.831 2.031 RESID 175 (E): CB 29.061 29.061 30.164 -1.103 RESID 175 (E): H 7.891 7.891 7.459 0.432 RESID 176 (Q): C 176.010 176.010 174.714 1.296 RESID 176 (Q): CA 55.871 55.871 55.461 0.410 RESID 176 (Q): CB 27.612 27.612 28.161 -0.549 RESID 177 (A): N 123.211 123.211 126.659 -3.448 RESID 177 (A): C 177.935 177.935 176.075 1.860 RESID 177 (A): CA 52.492 52.492 50.694 1.798 RESID 177 (A): CB 18.267 18.267 21.219 -2.952 RESID 177 (A): H 7.910 7.910 8.233 -0.323 RESID 178 (S): N 114.405 114.405 115.400 -0.995 RESID 178 (S): C 174.829 174.829 175.703 -0.874 RESID 178 (S): CA 57.818 57.818 58.630 -0.812 RESID 178 (S): CB 63.324 63.324 64.760 -1.436 RESID 178 (S): H 8.050 8.050 8.351 -0.301 RESID 179 (Q): N 121.601 121.601 121.485 0.116 RESID 179 (Q): CA 56.477 56.477 59.306 -2.829 RESID 179 (Q): CB 28.612 28.612 28.707 -0.095 RESID 179 (Q): H 8.387 8.387 9.079 -0.692 RESID 182 (K): C 177.038 177.038 178.867 -1.829 RESID 183 (N): N 119.440 119.440 119.036 0.404 RESID 183 (N): C 175.535 175.535 177.371 -1.836 RESID 183 (N): CA 53.510 53.510 56.771 -3.261 RESID 183 (N): CB 38.063 38.063 38.463 -0.400 RESID 183 (N): H 8.361 8.361 8.363 -0.002 RESID 184 (A): N 123.874 123.874 122.478 1.396 RESID 184 (A): C 178.395 178.395 179.096 -0.701 RESID 184 (A): CA 53.252 53.252 54.953 -1.701 RESID 184 (A): CB 18.013 18.013 18.302 -0.289 RESID 184 (A): H 8.113 8.113 7.646 0.467 RESID 185 (A): N 122.374 122.374 121.011 1.363 RESID 185 (A): C 179.011 179.011 179.594 -0.583 RESID 185 (A): CA 52.991 52.991 55.494 -2.503 RESID 185 (A): CB 17.509 17.509 18.421 -0.912 RESID 185 (A): H 8.228 8.228 7.916 0.312 RESID 186 (T): N 114.868 114.868 110.180 4.688 RESID 186 (T): C 175.524 175.524 176.894 -1.370 RESID 186 (T): CA 64.805 64.805 65.706 -0.901 RESID 186 (T): CB 68.599 68.599 69.178 -0.579 RESID 186 (T): H 8.065 8.065 8.001 0.064 RESID 187 (E): N 120.429 120.429 120.177 0.252 RESID 187 (E): C 177.966 177.966 177.579 0.387 RESID 187 (E): CA 59.121 59.121 58.466 0.655 RESID 187 (E): CB 28.388 28.388 30.316 -1.928 RESID 187 (E): H 8.501 8.501 8.141 0.360 RESID 188 (T): N 113.138 113.138 113.635 -0.497 RESID 188 (T): C 176.432 176.432 175.883 0.549 RESID 188 (T): CA 64.518 64.518 64.531 -0.013 RESID 188 (T): CB 68.412 68.412 70.340 -1.928 RESID 188 (T): H 7.655 7.655 8.252 -0.597 RESID 189 (L): N 123.675 123.675 123.688 -0.013 RESID 189 (L): C 177.464 177.464 178.302 -0.838 RESID 189 (L): CA 57.020 57.020 58.129 -1.109 RESID 189 (L): CB 41.061 41.061 41.005 0.056 RESID 189 (L): H 7.774 7.774 7.928 -0.154 RESID 190 (L): N 119.986 119.986 120.519 -0.533 RESID 190 (L): C 180.380 180.380 177.899 2.481 RESID 190 (L): CA 57.020 57.020 57.817 -0.797 RESID 190 (L): CB 40.622 40.622 41.196 -0.574 RESID 190 (L): H 7.555 7.555 7.746 -0.191 RESID 191 (V): N 117.204 117.204 112.354 4.850 RESID 191 (V): C 177.419 177.419 178.597 -1.178 RESID 191 (V): CA 65.633 65.633 64.179 1.454 RESID 191 (V): CB 30.956 30.956 31.202 -0.246 RESID 191 (V): H 7.362 7.362 7.305 0.057 RESID 192 (Q): N 117.410 117.410 121.162 -3.752 RESID 192 (Q): C 177.688 177.688 177.753 -0.065 RESID 192 (Q): CA 58.390 58.390 58.570 -0.180 RESID 192 (Q): CB 27.993 27.993 28.623 -0.630 RESID 192 (Q): H 7.833 7.833 8.618 -0.785 RESID 193 (N): N 115.828 115.828 115.025 0.803 RESID 193 (N): C 174.885 174.885 173.965 0.920 RESID 193 (N): CA 52.412 52.412 52.919 -0.507 RESID 193 (N): CB 37.762 37.762 39.363 -1.601 RESID 193 (N): H 7.754 7.754 8.373 -0.619 RESID 194 (A): N 124.973 124.973 122.584 2.389 RESID 194 (A): C 175.707 175.707 176.808 -1.101 RESID 194 (A): CA 51.299 51.299 51.935 -0.636 RESID 194 (A): CB 17.899 17.899 19.632 -1.733 RESID 194 (A): H 7.223 7.223 7.467 -0.244 RESID 195 (N): N 119.681 119.681 119.678 0.003 RESID 195 (N): C 172.979 172.979 175.357 -2.378 RESID 195 (N): CA 50.977 50.977 52.171 -1.194 RESID 195 (N): CB 34.826 34.826 37.574 -2.748 RESID 195 (N): H 8.998 8.998 8.214 0.784 RESID 196 (P): C 178.957 178.957 178.215 0.742 RESID 196 (P): CA 66.313 66.313 66.045 0.268 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.972 115.972 117.508 -1.536 RESID 197 (D): C 179.114 179.114 178.134 0.980 RESID 197 (D): CA 56.882 56.882 56.359 0.522 RESID 197 (D): CB 40.323 40.323 40.608 -0.285 RESID 197 (D): H 7.626 7.626 9.006 -1.380 RESID 198 (C): N 116.920 116.920 119.374 -2.454 RESID 198 (C): C 176.548 176.548 176.143 0.405 RESID 198 (C): CA 63.112 63.112 61.811 1.301 RESID 198 (C): CB 27.065 27.065 28.271 -1.206 RESID 198 (C): H 8.484 8.484 8.096 0.388 RESID 199 (K): N 122.047 122.047 121.026 1.021 RESID 199 (K): C 178.115 178.115 178.465 -0.350 RESID 199 (K): CA 60.964 60.964 60.011 0.952 RESID 199 (K): CB 31.374 31.374 32.352 -0.978 RESID 199 (K): H 9.403 9.403 8.555 0.848 RESID 200 (T): N 113.368 113.368 112.652 0.716 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.763 0.456 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.763 0.991 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.373 -1.201 RESID 202 (L): C 180.658 180.658 178.941 1.717 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.430 -0.443 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.570 0.794 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.545 -1.841 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.083 -0.574 RESID 204 (A): C 178.811 178.811 177.593 1.218 RESID 204 (A): CA 52.929 52.929 51.775 1.154 RESID 204 (A): CB 17.493 17.493 19.317 -1.824 RESID 204 (A): H 7.076 7.076 7.425 -0.349 RESID 205 (L): N 118.566 118.566 120.441 -1.875 RESID 205 (L): C 178.468 178.468 177.435 1.033 RESID 205 (L): CA 55.890 55.890 54.346 1.544 RESID 205 (L): CB 41.396 41.396 42.410 -1.014 RESID 205 (L): H 7.325 7.325 7.243 0.082 RESID 206 (G): N 104.977 104.977 107.458 -2.481 RESID 206 (G): C 171.732 171.732 174.928 -3.196 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.392 7.392 8.434 -1.042 RESID 207 (P): C 178.103 178.103 177.612 0.491 RESID 207 (P): CA 63.017 63.017 63.912 -0.895 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 109.990 109.990 106.873 3.117 RESID 208 (G): C 174.548 174.548 173.993 0.555 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.856 -0.185 RESID 209 (A): C 177.737 177.737 177.371 0.366 RESID 209 (A): CA 52.003 52.003 52.516 -0.513 RESID 209 (A): CB 18.649 18.649 19.217 -0.568 RESID 209 (A): H 7.060 7.060 7.720 -0.660 RESID 210 (T): N 113.573 113.573 114.703 -1.130 RESID 210 (T): C 175.876 175.876 176.051 -0.175 RESID 210 (T): CA 59.969 59.969 61.608 -1.639 RESID 210 (T): CB 70.921 70.921 70.161 0.760 RESID 210 (T): H 8.509 8.509 8.011 0.498 RESID 211 (L): N 122.818 122.818 123.687 -0.869 RESID 211 (L): C 179.156 179.156 179.036 0.120 RESID 211 (L): CA 57.717 57.717 58.645 -0.928 RESID 211 (L): CB 40.094 40.094 41.346 -1.252 RESID 211 (L): H 8.808 8.808 8.740 0.068 RESID 212 (E): N 117.954 117.954 119.408 -1.454 RESID 212 (E): C 179.562 179.562 178.914 0.648 RESID 212 (E): CA 59.912 59.912 59.870 0.042 RESID 212 (E): CB 28.175 28.175 29.285 -1.111 RESID 212 (E): H 8.486 8.486 8.726 -0.240 RESID 213 (E): N 120.923 120.923 119.518 1.405 RESID 213 (E): C 180.145 180.145 179.027 1.118 RESID 213 (E): CA 59.008 59.008 59.005 0.003 RESID 213 (E): CB 28.702 28.702 29.214 -0.512 RESID 213 (E): H 7.686 7.686 7.564 0.122 RESID 214 (M): N 120.367 120.367 119.541 0.826 RESID 214 (M): C 177.479 177.479 178.396 -0.917 RESID 214 (M): CA 59.799 59.799 59.953 -0.154 RESID 214 (M): CB 32.189 32.189 32.591 -0.402 RESID 214 (M): H 8.438 8.438 8.427 0.011 RESID 215 (M): N 117.265 117.265 119.556 -2.291 RESID 215 (M): C 179.727 179.727 178.232 1.495 RESID 215 (M): CA 58.940 58.940 58.423 0.517 RESID 215 (M): CB 31.807 31.807 32.093 -0.286 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 115.072 1.993 RESID 216 (T): C 176.723 176.723 176.928 -0.205 RESID 216 (T): CA 66.075 66.075 66.320 -0.245 RESID 216 (T): CB 68.120 68.120 68.748 -0.628 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.357 -1.073 RESID 217 (A): C 179.598 179.598 178.334 1.264 RESID 217 (A): CA 54.428 54.428 54.390 0.038 RESID 217 (A): CB 18.026 18.026 18.598 -0.572 RESID 217 (A): H 7.900 7.900 8.072 -0.172 RESID 218 (C): N 111.318 111.318 116.197 -4.879 RESID 218 (C): C 175.569 175.569 174.062 1.507 RESID 218 (C): CA 59.945 59.945 58.118 1.827 RESID 218 (C): CB 27.627 27.627 28.477 -0.850 RESID 218 (C): H 7.318 7.318 7.635 -0.317 RESID 219 (Q): N 122.549 122.549 121.474 1.075 RESID 219 (Q): C 176.515 176.515 176.264 0.251 RESID 219 (Q): CA 57.863 57.863 56.938 0.925 RESID 219 (Q): CB 27.685 27.685 28.187 -0.502 RESID 219 (Q): H 7.437 7.437 7.361 0.076 RESID 220 (G): N 110.115 110.115 113.123 -3.008 RESID 220 (G): C 174.546 174.546 173.914 0.632 RESID 220 (G): CA 44.931 44.931 45.481 -0.550 RESID 220 (G): H 8.555 8.555 8.724 -0.169 N HA C CA CB H RESID 3 (V): -0.205 ----- -0.288 -1.789 -2.110 -0.172 RESID 4 (Q): 0.417 ----- 1.237 -0.048 -0.909 -0.219 RESID 5 (N): 1.887 ----- -0.266 -2.914 -1.494 0.035 RESID 6 (L): -4.941 ----- 1.442 -0.132 -1.605 -0.579 RESID 7 (Q): -1.306 ----- -0.048 0.271 -0.342 -0.647 RESID 8 (G): 1.160 ----- 0.277 -0.172 ----- 0.394 RESID 9 (Q): 1.386 ----- -0.425 -1.179 -0.482 -0.163 RESID 10 (M): -1.946 ----- -0.398 -0.553 -0.717 -0.220 RESID 11 (V): 4.307 ----- 0.395 0.754 -0.785 0.110 RESID 12 (H): 0.079 ----- ----- 1.022 0.637 -0.074 RESID 13 (Q): -0.861 ----- -0.336 -0.505 0.746 0.140 RESID 14 (A): -1.041 ----- 0.296 -0.455 -1.649 -0.037 RESID 15 (I): -1.110 ----- -1.800 -0.179 -0.556 -0.316 RESID 16 (S): 0.695 ----- 0.012 -1.813 -0.335 -0.077 RESID 17 (P): ----- ----- 0.373 -0.702 -0.861 ----- RESID 18 (R): -0.691 ----- 1.140 -0.673 -1.094 -0.663 RESID 19 (T): 2.172 ----- -0.889 -0.932 -0.659 0.270 RESID 20 (L): -1.015 ----- -0.668 -0.574 -1.224 -0.638 RESID 21 (N): -1.157 ----- 0.078 -0.796 -1.157 0.218 RESID 22 (A): -0.987 ----- ----- -0.755 -0.617 -0.277 RESID 23 (W): ----- ----- -2.189 -2.006 -0.550 ----- RESID 24 (V): 0.157 ----- 0.461 0.033 -0.519 0.114 RESID 25 (K): -3.478 ----- 0.072 -1.049 -1.548 0.189 RESID 26 (V): ----- ----- -0.539 -1.021 ----- ----- RESID 27 (V): 1.705 ----- 1.329 -0.774 -0.835 -0.114 RESID 28 (E): 0.712 ----- -0.769 -0.522 -0.550 0.580 RESID 29 (E): -1.932 ----- -0.227 -0.072 -0.487 -0.028 RESID 30 (K): -3.639 ----- 0.864 1.008 1.251 0.059 RESID 31 (A): 0.252 ----- -2.768 -1.845 -1.967 0.471 RESID 32 (F): -3.457 ----- 0.096 1.543 -1.484 -0.977 RESID 33 (S): -3.026 ----- -1.328 0.535 -1.427 -0.492 RESID 34 (P): ----- ----- 0.480 0.529 -0.915 ----- RESID 35 (E): -1.813 ----- -1.028 -0.392 -0.196 0.790 RESID 36 (V): -2.510 ----- -0.320 -1.390 -1.357 0.389 RESID 37 (I): -0.843 ----- 0.517 0.019 -1.504 -0.126 RESID 38 (P): ----- ----- 1.161 -0.958 -1.940 ----- RESID 39 (M): -0.177 ----- -0.981 0.344 -0.517 -0.497 RESID 40 (F): -0.014 ----- 1.454 -0.187 -1.351 -0.237 RESID 41 (S): -0.809 ----- 0.013 0.528 ----- 0.148 RESID 42 (A): -1.250 ----- -0.075 -0.107 -1.507 0.252 RESID 44 (S): -2.929 ----- 0.969 -1.068 0.132 -0.456 RESID 45 (E): 4.162 ----- 1.227 0.149 -1.286 -0.025 RESID 46 (G): 4.553 ----- 0.047 0.521 ----- 0.788 RESID 47 (A): -4.431 ----- 1.386 0.615 -0.248 -0.041 RESID 48 (T): -6.777 ----- 0.085 -0.909 0.412 0.532 RESID 49 (P): ----- ----- -1.502 0.483 -1.907 ----- RESID 50 (Q): -0.800 ----- 1.113 0.543 -0.193 0.343 RESID 51 (D): 0.417 ----- -0.811 -0.042 0.050 0.264 RESID 52 (L): 0.639 ----- -0.138 -0.490 -2.334 -0.298 RESID 53 (N): 0.933 ----- 0.586 -0.021 -1.843 0.198 RESID 54 (T): 2.153 ----- 0.743 -0.330 -1.319 0.332 RESID 55 (M): 0.992 ----- 0.187 1.977 0.532 -0.073 RESID 56 (L): 0.907 ----- -0.429 0.137 -1.106 0.482 RESID 57 (N): -2.134 ----- -0.635 -1.247 -1.209 -0.270 RESID 58 (T): -3.028 ----- -0.704 -1.600 -0.144 -0.382 RESID 59 (V): 4.409 ----- -0.636 2.047 -0.713 -0.234 RESID 60 (G): 2.261 ----- -0.783 -2.406 ----- 0.698 RESID 61 (G): 0.420 ----- -1.487 -1.051 ----- -0.187 RESID 62 (H): -3.507 ----- ----- -0.344 0.410 0.457 RESID 63 (Q): -5.162 ----- 1.532 0.900 -0.817 0.290 RESID 64 (A): 0.113 ----- 1.457 -0.119 -0.873 0.175 RESID 65 (A): 0.435 ----- -0.028 -0.620 -1.070 -0.285 RESID 66 (M): -2.529 ----- 1.085 -2.038 -2.323 -0.129 RESID 67 (Q): 2.169 ----- -0.074 -0.398 -1.315 -0.007 RESID 68 (M): -0.799 ----- 1.265 0.685 -0.449 -0.123 RESID 69 (L): 3.357 ----- -0.392 0.529 -0.516 -0.090 RESID 70 (K): -0.594 ----- 0.262 -1.024 -1.470 -0.044 RESID 71 (E): 0.924 ----- 0.243 0.012 -0.779 0.234 RESID 72 (T): 1.086 ----- -0.563 -0.424 -0.506 0.123 RESID 73 (I): 0.265 ----- -0.738 -0.420 -0.818 -0.321 RESID 74 (N): -1.185 ----- 1.035 -1.179 -1.162 -0.409 RESID 75 (E): 1.439 ----- 0.956 -0.190 -0.807 0.055 RESID 76 (E): 1.942 ----- 0.807 -0.714 -2.299 -0.009 RESID 77 (A): 3.026 ----- -0.689 -0.423 -1.333 0.314 RESID 78 (A): -0.900 ----- 1.408 -0.710 -1.448 -0.281 RESID 79 (E): 2.527 ----- -0.085 -0.827 -1.536 0.081 RESID 80 (W): -0.763 ----- 1.652 0.871 -0.936 -0.300 RESID 81 (D): 1.593 ----- 0.254 0.061 -1.942 -0.001 RESID 82 (R): 2.727 ----- -0.241 0.520 -0.433 0.316 RESID 83 (L): -1.297 ----- -0.884 -1.910 -0.752 -0.400 RESID 84 (H): 2.939 ----- ----- 0.019 -2.169 -0.321 RESID 85 (P): ----- ----- 0.254 0.090 -1.497 ----- RESID 86 (V): 1.929 ----- 0.272 -0.985 -0.498 0.074 RESID 87 (H): 4.193 ----- ----- 0.856 -0.908 0.964 RESID 88 (A): -0.642 ----- -0.824 -0.848 -0.351 -0.388 RESID 89 (G): -0.120 ----- -1.738 0.034 ----- -0.379 RESID 90 (P): ----- ----- 0.506 -0.416 -1.552 ----- RESID 91 (I): 5.130 ----- 0.322 -0.638 -0.834 0.171 RESID 92 (A): 0.870 ----- -2.273 -0.563 -1.195 -0.201 RESID 93 (P): ----- ----- 0.993 -0.892 -1.249 ----- RESID 94 (G): 8.518 ----- 0.431 -0.039 ----- 0.460 RESID 95 (Q): 1.218 ----- -0.130 0.025 -2.129 -0.131 RESID 96 (M): 1.768 ----- 0.168 0.846 -0.933 0.117 RESID 97 (R): -0.846 ----- -1.229 -1.574 -1.951 0.064 RESID 98 (E): -2.510 ----- -0.352 -0.836 -0.624 -0.155 RESID 99 (P): ----- ----- 0.471 0.238 ----- ----- RESID 100 (R): 1.280 ----- -0.008 -1.295 -1.732 1.243 RESID 101 (G): 8.444 ----- 0.058 0.602 ----- 2.394 RESID 102 (S): -0.245 ----- 1.084 -0.149 -1.048 0.821 RESID 103 (D): -0.413 ----- 1.886 -0.494 0.243 -0.055 RESID 104 (I): 7.100 ----- -3.794 1.296 -1.702 -0.070 RESID 105 (A): -5.694 ----- -0.322 -1.542 -1.542 -0.640 RESID 106 (G): -4.311 ----- -1.758 -0.812 ----- -0.360 RESID 107 (T): -1.512 ----- 1.360 -1.494 -0.807 0.206 RESID 108 (T): -6.415 ----- -0.875 -0.986 -0.796 -0.514 RESID 109 (S): -4.551 ----- 0.412 -3.238 -0.862 -0.701 RESID 110 (T): -1.030 ----- 0.180 -0.949 0.397 0.428 RESID 111 (L): -0.769 ----- -0.097 -1.094 -1.160 0.036 RESID 112 (Q): -1.007 ----- 1.141 -0.237 -0.878 -0.725 RESID 113 (E): 1.133 ----- -1.286 -0.730 -0.866 -0.048 RESID 114 (Q): -1.194 ----- -0.408 0.122 -1.989 -0.228 RESID 115 (I): -1.661 ----- 1.190 0.377 -0.492 -0.045 RESID 116 (G): 3.223 ----- 0.436 -0.063 ----- -0.010 RESID 117 (W): 0.829 ----- 0.734 2.891 -2.642 0.380 RESID 118 (M): -1.668 ----- 0.091 1.444 1.514 0.080 RESID 119 (T): -3.631 ----- -0.919 -0.887 0.357 0.021 RESID 120 (H): 0.347 ----- ----- 0.374 -3.228 -0.709 RESID 121 (N): -0.416 ----- -0.791 -1.813 0.975 -0.083 RESID 123 (P): ----- ----- 1.453 0.491 -0.488 ----- RESID 124 (I): 0.949 ----- 1.471 1.545 -0.664 -0.461 RESID 125 (P): ----- ----- -0.793 0.321 -1.967 ----- RESID 126 (V): -2.361 ----- -0.608 -0.333 -0.607 0.855 RESID 127 (G): -2.355 ----- -0.840 -0.500 ----- -0.776 RESID 128 (E): -0.185 ----- 0.934 -1.300 -1.083 -0.035 RESID 129 (I): 1.837 ----- -1.407 1.186 0.659 0.012 RESID 130 (Y): -3.007 ----- 0.928 -5.139 -1.929 -0.547 RESID 131 (K): -2.575 ----- -1.185 0.175 -1.071 0.106 RESID 132 (R): -1.023 ----- 0.198 0.107 -1.339 -0.361 RESID 133 (W): 2.687 ----- -0.535 -1.024 0.185 0.253 RESID 134 (I): -0.339 ----- -0.047 -0.805 -0.547 0.456 RESID 135 (I): 1.565 ----- 0.386 0.394 -1.085 0.615 RESID 136 (L): 2.000 ----- 1.832 0.322 -1.092 -0.015 RESID 137 (G): 1.348 ----- -0.512 -0.130 ----- 0.056 RESID 138 (L): 0.369 ----- 0.104 -0.020 -0.415 1.086 RESID 139 (N): 0.330 ----- 0.305 -0.014 0.090 0.265 RESID 140 (K): -0.691 ----- -0.117 0.140 -0.783 -0.045 RESID 141 (I): 0.371 ----- 0.401 -0.616 -0.615 -0.110 RESID 142 (V): 0.615 ----- 1.880 -0.697 -0.468 0.214 RESID 143 (R): -1.277 ----- -0.679 -0.566 -1.434 -0.416 RESID 144 (M): -0.388 ----- 0.871 0.743 -1.461 0.158 RESID 145 (Y): -1.211 ----- 0.928 -1.220 -0.455 -0.041 RESID 146 (S): -0.562 ----- ----- -0.003 -2.305 -0.012 RESID 147 (P): ----- ----- 0.461 -0.336 -1.326 ----- RESID 148 (T): -0.255 ----- -0.260 -1.436 -0.571 -0.109 RESID 149 (S): 4.081 ----- 1.731 -0.512 0.553 0.699 RESID 150 (I): 7.247 ----- -0.257 -2.131 0.833 -0.038 RESID 151 (L): -3.014 ----- 0.760 -1.761 -1.089 -0.985 RESID 152 (D): 4.140 ----- 0.249 0.657 1.193 -0.708 RESID 153 (I): -1.188 ----- -1.368 -1.187 -0.761 -0.126 RESID 154 (R): -1.957 ----- 0.716 -0.323 -0.933 0.237 RESID 155 (Q): 1.717 ----- 0.674 -0.680 -2.886 0.053 RESID 156 (G): 3.370 ----- -1.380 1.250 ----- 0.776 RESID 157 (P): ----- ----- -0.216 0.553 -2.302 ----- RESID 158 (K): -0.906 ----- -0.083 -1.504 -1.697 0.654 RESID 159 (E): 3.539 ----- 0.025 -1.021 0.180 -0.535 RESID 160 (P): ----- ----- 0.604 -0.243 -0.571 ----- RESID 161 (F): 3.101 ----- -0.083 0.255 -1.282 0.218 RESID 162 (R): -1.449 ----- -0.081 0.567 0.171 0.586 RESID 163 (D): -1.488 ----- 0.607 -0.108 -1.333 -0.849 RESID 164 (Y): 2.942 ----- -1.794 -1.870 -0.886 -0.078 RESID 165 (V): 1.475 ----- -0.066 -0.951 -0.553 0.182 RESID 166 (D): -1.667 ----- -0.199 -0.269 0.304 -0.368 RESID 167 (R): -0.238 ----- 0.285 -0.097 -0.523 -0.103 RESID 168 (F): 3.369 ----- 0.086 -0.108 -0.373 0.360 RESID 169 (Y): -2.572 ----- 1.487 0.440 -2.034 -0.161 RESID 170 (K): 1.753 ----- 0.236 -0.061 -0.605 -0.190 RESID 171 (T): 0.553 ----- -0.376 -0.027 -0.771 -0.281 RESID 172 (L): 0.762 ----- -0.739 -0.474 -0.429 -0.244 RESID 173 (R): -1.886 ----- -0.252 -0.540 -0.527 -0.152 RESID 174 (A): 2.514 ----- 1.328 0.892 -1.345 0.214 RESID 175 (E): -0.662 ----- ----- 2.031 -1.103 0.432 RESID 176 (Q): ----- ----- 1.296 0.410 -0.549 ----- RESID 177 (A): -3.448 ----- 1.860 1.798 -2.952 -0.323 RESID 178 (S): -0.995 ----- -0.874 -0.812 -1.436 -0.301 RESID 179 (Q): 0.116 ----- ----- -2.829 -0.095 -0.692 RESID 182 (K): ----- ----- -1.829 ----- ----- ----- RESID 183 (N): 0.404 ----- -1.836 -3.261 -0.400 -0.002 RESID 184 (A): 1.396 ----- -0.701 -1.701 -0.289 0.467 RESID 185 (A): 1.363 ----- -0.583 -2.503 -0.912 0.312 RESID 186 (T): 4.688 ----- -1.370 -0.901 -0.579 0.064 RESID 187 (E): 0.252 ----- 0.387 0.655 -1.928 0.360 RESID 188 (T): -0.497 ----- 0.549 -0.013 -1.928 -0.597 RESID 189 (L): -0.013 ----- -0.838 -1.109 0.056 -0.154 RESID 190 (L): -0.533 ----- 2.481 -0.797 -0.574 -0.191 RESID 191 (V): 4.850 ----- -1.178 1.454 -0.246 0.057 RESID 192 (Q): -3.752 ----- -0.065 -0.180 -0.630 -0.785 RESID 193 (N): 0.803 ----- 0.920 -0.507 -1.601 -0.619 RESID 194 (A): 2.389 ----- -1.101 -0.636 -1.733 -0.244 RESID 195 (N): 0.003 ----- -2.378 -1.194 -2.748 0.784 RESID 196 (P): ----- ----- 0.742 0.268 -0.605 ----- RESID 197 (D): -1.536 ----- 0.980 0.522 -0.285 -1.380 RESID 198 (C): -2.454 ----- 0.405 1.301 -1.206 0.388 RESID 199 (K): 1.021 ----- -0.350 0.952 -0.978 0.848 RESID 200 (T): 0.716 ----- -0.141 0.456 -0.108 -0.188 RESID 201 (I): 0.991 ----- 0.115 -0.003 -0.587 -0.343 RESID 202 (L): -1.201 ----- 1.717 -0.622 -0.443 -0.082 RESID 203 (K): 0.794 ----- 1.246 0.346 -1.841 -0.062 RESID 204 (A): -0.574 ----- 1.218 1.154 -1.824 -0.349 RESID 205 (L): -1.875 ----- 1.033 1.544 -1.014 0.082 RESID 206 (G): -2.481 ----- -3.196 -0.418 ----- -1.042 RESID 207 (P): ----- ----- 0.491 -0.895 -1.156 ----- RESID 208 (G): 3.117 ----- 0.555 0.712 ----- 0.570 RESID 209 (A): -0.185 ----- 0.366 -0.513 -0.568 -0.660 RESID 210 (T): -1.130 ----- -0.175 -1.639 0.760 0.498 RESID 211 (L): -0.869 ----- 0.120 -0.928 -1.252 0.068 RESID 212 (E): -1.454 ----- 0.648 0.042 -1.111 -0.240 RESID 213 (E): 1.405 ----- 1.118 0.003 -0.512 0.122 RESID 214 (M): 0.826 ----- -0.917 -0.154 -0.402 0.011 RESID 215 (M): -2.291 ----- 1.495 0.517 -0.286 0.276 RESID 216 (T): 1.993 ----- -0.205 -0.245 -0.628 0.254 RESID 217 (A): -1.073 ----- 1.264 0.038 -0.572 -0.172 RESID 218 (C): -4.879 ----- 1.507 1.827 -0.850 -0.317 RESID 219 (Q): 1.075 ----- 0.251 0.925 -0.502 0.076 RESID 220 (G): -3.008 ----- 0.632 -0.550 ----- -0.169 DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 196 Average Difference: -0.060 +/- 2.522 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 206 Average Difference: -0.059 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 214 Average Difference: 0.303 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 196 Average Difference: 0.906 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 196 Average Difference: 0.007 +/- 0.455 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.789 5.002 RESID 2 (I): C 175.063 175.063 174.505 0.558 RESID 2 (I): CA 60.065 60.065 59.876 0.189 RESID 2 (I): CB 36.867 36.867 41.156 -4.289 RESID 2 (I): H 8.831 8.831 8.073 0.758 RESID 3 (V): N 123.354 123.354 124.390 -1.036 RESID 3 (V): C 173.617 173.617 173.519 0.098 RESID 3 (V): CA 58.823 58.823 60.094 -1.271 RESID 3 (V): CB 34.329 34.329 37.019 -2.689 RESID 3 (V): H 8.860 8.860 9.009 -0.149 RESID 4 (Q): N 122.481 122.481 123.801 -1.320 RESID 4 (Q): C 176.888 176.888 175.617 1.271 RESID 4 (Q): CA 54.550 54.550 54.679 -0.129 RESID 4 (Q): CB 29.830 29.830 30.570 -0.740 RESID 4 (Q): H 8.296 8.296 8.537 -0.241 RESID 5 (N): N 124.947 124.947 124.728 0.219 RESID 5 (N): C 177.119 177.119 177.061 0.058 RESID 5 (N): CA 50.735 50.735 53.437 -2.702 RESID 5 (N): CB 38.044 38.044 39.599 -1.555 RESID 5 (N): H 8.826 8.826 8.882 -0.056 RESID 6 (L): N 119.183 119.183 124.234 -5.051 RESID 6 (L): C 178.117 178.117 177.615 0.502 RESID 6 (L): CA 56.988 56.988 57.437 -0.449 RESID 6 (L): CB 40.486 40.486 42.145 -1.659 RESID 6 (L): H 8.105 8.105 8.765 -0.660 RESID 7 (Q): N 116.388 116.388 118.004 -1.616 RESID 7 (Q): C 176.227 176.227 176.076 0.151 RESID 7 (Q): CA 55.791 55.791 55.282 0.509 RESID 7 (Q): CB 27.704 27.704 28.861 -1.157 RESID 7 (Q): H 7.501 7.501 8.364 -0.863 RESID 8 (G): N 108.183 108.183 106.071 2.112 RESID 8 (G): C 174.173 174.173 173.851 0.322 RESID 8 (G): CA 45.064 45.064 45.135 -0.071 RESID 8 (G): H 8.026 8.026 7.555 0.471 RESID 9 (Q): N 120.487 120.487 119.111 1.376 RESID 9 (Q): C 175.131 175.131 175.514 -0.383 RESID 9 (Q): CA 53.886 53.886 55.091 -1.205 RESID 9 (Q): CB 28.735 28.735 29.211 -0.476 RESID 9 (Q): H 7.851 7.851 7.994 -0.143 RESID 10 (M): N 121.210 121.210 122.526 -1.316 RESID 10 (M): C 175.932 175.932 176.517 -0.585 RESID 10 (M): CA 53.785 53.785 53.910 -0.125 RESID 10 (M): CB 30.347 30.347 31.009 -0.662 RESID 10 (M): H 8.400 8.400 8.605 -0.205 RESID 11 (V): N 120.416 120.416 119.968 0.448 RESID 11 (V): C 174.205 174.205 174.100 0.105 RESID 11 (V): CA 59.235 59.235 58.829 0.406 RESID 11 (V): CB 34.596 34.596 35.042 -0.446 RESID 11 (V): H 9.040 9.040 8.847 0.193 RESID 12 (H): N 121.909 121.909 119.481 2.428 RESID 12 (H): CA 56.870 56.870 54.125 2.745 RESID 12 (H): CB 31.668 31.668 30.330 1.338 RESID 12 (H): H 8.642 8.642 7.504 1.138 RESID 13 (Q): N 126.082 126.082 123.939 2.143 RESID 13 (Q): C 173.720 173.720 174.625 -0.905 RESID 13 (Q): CA 53.626 53.626 54.320 -0.694 RESID 13 (Q): CB 31.475 31.475 30.502 0.973 RESID 13 (Q): H 7.896 7.896 8.200 -0.304 RESID 14 (A): N 125.781 125.781 127.536 -1.755 RESID 14 (A): C 178.131 178.131 177.966 0.165 RESID 14 (A): CA 51.739 51.739 52.301 -0.562 RESID 14 (A): CB 18.009 18.009 19.551 -1.542 RESID 14 (A): H 8.247 8.247 8.351 -0.104 RESID 15 (I): N 121.877 121.877 121.549 0.328 RESID 15 (I): C 174.650 174.650 176.738 -2.088 RESID 15 (I): CA 61.603 61.603 61.593 0.011 RESID 15 (I): CB 37.613 37.613 37.949 -0.336 RESID 15 (I): H 8.202 8.202 8.410 -0.208 RESID 16 (S): N 123.697 123.697 121.817 1.880 RESID 16 (S): C 174.298 174.298 174.531 -0.233 RESID 16 (S): CA 55.836 55.836 56.649 -0.813 RESID 16 (S): CB 63.057 63.057 64.244 -1.187 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.114 0.713 RESID 17 (P): CA 64.869 64.869 65.204 -0.335 RESID 17 (P): CB 31.142 31.142 31.776 -0.634 RESID 18 (R): N 116.504 116.504 117.285 -0.781 RESID 18 (R): C 179.351 179.351 177.991 1.360 RESID 18 (R): CA 58.833 58.833 59.876 -1.043 RESID 18 (R): CB 28.926 28.926 30.097 -1.171 RESID 18 (R): H 7.897 7.897 7.681 0.216 RESID 19 (T): N 119.908 119.908 117.752 2.156 RESID 19 (T): C 175.817 175.817 176.732 -0.915 RESID 19 (T): CA 65.762 65.762 66.707 -0.945 RESID 19 (T): CB 67.762 67.762 68.407 -0.645 RESID 19 (T): H 7.618 7.618 7.352 0.266 RESID 20 (L): N 121.346 121.346 121.640 -0.294 RESID 20 (L): C 178.591 178.591 178.826 -0.235 RESID 20 (L): CA 57.830 57.830 58.232 -0.402 RESID 20 (L): CB 40.426 40.426 41.487 -1.061 RESID 20 (L): H 7.956 7.956 8.555 -0.599 RESID 21 (N): N 116.331 116.331 117.347 -1.016 RESID 21 (N): C 177.526 177.526 177.373 0.153 RESID 21 (N): CA 55.679 55.679 56.164 -0.485 RESID 21 (N): CB 37.657 37.657 38.352 -0.695 RESID 21 (N): H 8.517 8.517 8.303 0.214 RESID 22 (A): N 122.526 122.526 123.333 -0.807 RESID 22 (A): CA 54.428 54.428 55.153 -0.725 RESID 22 (A): CB 17.409 17.409 18.116 -0.707 RESID 22 (A): H 7.702 7.702 7.961 -0.259 RESID 23 (W): C 175.906 175.906 178.101 -2.195 RESID 23 (W): CA 58.122 58.122 60.173 -2.051 RESID 23 (W): CB 29.341 29.341 29.855 -0.514 RESID 24 (V): N 118.480 118.480 119.572 -1.092 RESID 24 (V): C 178.306 178.306 177.512 0.794 RESID 24 (V): CA 66.097 66.097 65.714 0.383 RESID 24 (V): CB 30.675 30.675 31.508 -0.833 RESID 24 (V): H 8.221 8.221 8.183 0.038 RESID 25 (K): N 118.035 118.035 121.001 -2.966 RESID 25 (K): C 178.704 178.704 178.532 0.172 RESID 25 (K): CA 58.386 58.386 59.727 -1.341 RESID 25 (K): CB 30.792 30.792 32.333 -1.541 RESID 25 (K): H 7.698 7.698 7.526 0.172 RESID 26 (V): C 177.469 177.469 177.993 -0.524 RESID 26 (V): CA 65.601 65.601 66.659 -1.058 RESID 27 (V): N 120.533 120.533 118.763 1.770 RESID 27 (V): C 179.017 179.017 177.768 1.249 RESID 27 (V): CA 65.302 65.302 66.022 -0.720 RESID 27 (V): CB 29.846 29.846 30.639 -0.793 RESID 27 (V): H 7.246 7.246 7.365 -0.119 RESID 28 (E): N 119.999 119.999 119.022 0.977 RESID 28 (E): C 178.548 178.548 179.329 -0.781 RESID 28 (E): CA 58.829 58.829 59.520 -0.691 RESID 28 (E): CB 28.996 28.996 29.476 -0.480 RESID 28 (E): H 8.163 8.163 7.517 0.646 RESID 29 (E): N 116.358 116.358 118.614 -2.256 RESID 29 (E): C 178.425 178.425 178.885 -0.460 RESID 29 (E): CA 58.042 58.042 58.074 -0.032 RESID 29 (E): CB 29.953 29.953 30.367 -0.414 RESID 29 (E): H 8.002 8.002 8.020 -0.018 RESID 30 (K): N 115.943 115.943 119.955 -4.012 RESID 30 (K): C 176.723 176.723 175.674 1.049 RESID 30 (K): CA 54.979 54.979 53.969 1.010 RESID 30 (K): CB 31.428 31.428 29.989 1.439 RESID 30 (K): H 8.310 8.310 8.326 -0.016 RESID 31 (A): N 123.665 123.665 123.384 0.281 RESID 31 (A): C 174.015 174.015 176.680 -2.665 RESID 31 (A): CA 52.642 52.642 54.452 -1.810 RESID 31 (A): CB 16.588 16.588 18.462 -1.874 RESID 31 (A): H 7.781 7.781 7.296 0.485 RESID 32 (F): N 113.862 113.862 117.169 -3.307 RESID 32 (F): C 174.661 174.661 174.495 0.166 RESID 32 (F): CA 57.609 57.609 55.917 1.692 RESID 32 (F): CB 36.578 36.578 37.951 -1.373 RESID 32 (F): H 7.179 7.179 8.082 -0.903 RESID 33 (S): N 114.864 114.864 118.166 -3.302 RESID 33 (S): C 173.330 173.330 174.504 -1.174 RESID 33 (S): CA 56.575 56.575 57.720 -1.145 RESID 33 (S): CB 62.710 62.710 63.493 -0.783 RESID 33 (S): H 7.105 7.105 7.559 -0.454 RESID 34 (P): C 178.587 178.587 178.512 0.075 RESID 34 (P): CA 65.758 65.758 65.356 0.402 RESID 34 (P): CB 30.853 30.853 31.846 -0.993 RESID 35 (E): N 116.240 116.240 117.527 -1.287 RESID 35 (E): C 177.344 177.344 178.727 -1.383 RESID 35 (E): CA 58.325 58.325 58.989 -0.664 RESID 35 (E): CB 28.896 28.896 29.109 -0.213 RESID 35 (E): H 8.506 8.506 8.867 -0.361 RESID 36 (V): N 117.206 117.206 119.801 -2.595 RESID 36 (V): C 176.812 176.812 177.626 -0.814 RESID 36 (V): CA 64.643 64.643 66.195 -1.553 RESID 36 (V): CB 30.708 30.708 31.756 -1.048 RESID 36 (V): H 8.179 8.179 7.967 0.212 RESID 37 (I): N 119.576 119.576 120.453 -0.877 RESID 37 (I): C 175.364 175.364 174.965 0.399 RESID 37 (I): CA 67.294 67.294 67.124 0.170 RESID 37 (I): CB 34.031 34.031 35.556 -1.525 RESID 37 (I): H 7.438 7.438 7.542 -0.104 RESID 38 (P): C 180.208 180.208 179.076 1.132 RESID 38 (P): CA 64.991 64.991 65.978 -0.987 RESID 38 (P): CB 29.647 29.647 31.596 -1.949 RESID 39 (M): N 116.413 116.413 116.617 -0.204 RESID 39 (M): C 177.328 177.328 178.315 -0.987 RESID 39 (M): CA 57.774 57.774 57.834 -0.060 RESID 39 (M): CB 31.107 31.107 31.852 -0.745 RESID 39 (M): H 7.024 7.024 7.533 -0.509 RESID 40 (F): N 120.989 120.989 121.121 -0.132 RESID 40 (F): C 178.739 178.739 177.224 1.515 RESID 40 (F): CA 61.458 61.458 61.962 -0.505 RESID 40 (F): CB 37.571 37.571 38.908 -1.337 RESID 40 (F): H 8.736 8.736 8.992 -0.256 RESID 41 (S): N 114.834 114.834 116.206 -1.372 RESID 41 (S): C 175.784 175.784 176.559 -0.775 RESID 41 (S): CA 61.979 61.979 61.415 0.564 RESID 41 (S): H 8.329 8.329 8.131 0.198 RESID 42 (A): N 122.458 122.458 125.280 -2.822 RESID 42 (A): C 180.324 180.324 180.269 0.055 RESID 42 (A): CA 54.372 54.372 54.666 -0.293 RESID 42 (A): CB 17.418 17.418 18.567 -1.149 RESID 42 (A): H 7.710 7.710 7.577 0.133 RESID 44 (S): N 109.668 109.668 110.670 -1.002 RESID 44 (S): C 174.789 174.789 174.179 0.610 RESID 44 (S): CA 57.032 57.032 57.236 -0.204 RESID 44 (S): CB 62.801 62.801 62.595 0.206 RESID 44 (S): H 7.079 7.079 7.579 -0.500 RESID 45 (E): N 125.622 125.622 122.944 2.678 RESID 45 (E): C 178.227 178.227 177.382 0.845 RESID 45 (E): CA 57.752 57.752 57.341 0.411 RESID 45 (E): CB 28.288 28.288 29.075 -0.787 RESID 45 (E): H 7.015 7.015 7.249 -0.234 RESID 46 (G): N 115.828 115.828 110.830 4.998 RESID 46 (G): C 174.318 174.318 173.924 0.394 RESID 46 (G): CA 45.438 45.438 45.209 0.229 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.569 -4.285 RESID 47 (A): C 178.457 178.457 177.251 1.206 RESID 47 (A): CA 52.699 52.699 51.976 0.723 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.520 -6.071 RESID 48 (T): C 174.625 174.625 174.597 0.028 RESID 48 (T): CA 59.499 59.499 59.436 0.063 RESID 48 (T): CB 68.913 68.913 68.718 0.195 RESID 48 (T): H 8.718 8.718 7.965 0.753 RESID 49 (P): C 176.943 176.943 178.581 -1.638 RESID 49 (P): CA 66.751 66.751 66.207 0.544 RESID 49 (P): CB 29.736 29.736 31.632 -1.896 RESID 50 (Q): N 116.424 116.424 117.273 -0.849 RESID 50 (Q): C 178.919 178.919 177.790 1.129 RESID 50 (Q): CA 59.693 59.693 59.155 0.538 RESID 50 (Q): CB 28.084 28.084 28.319 -0.235 RESID 50 (Q): H 8.342 8.342 8.018 0.324 RESID 51 (D): N 120.826 120.826 120.333 0.493 RESID 51 (D): C 178.224 178.224 179.004 -0.780 RESID 51 (D): CA 57.228 57.228 57.196 0.032 RESID 51 (D): CB 40.617 40.617 40.488 0.129 RESID 51 (D): H 7.919 7.919 7.597 0.322 RESID 52 (L): N 120.317 120.317 119.854 0.463 RESID 52 (L): C 178.982 178.982 179.013 -0.031 RESID 52 (L): CA 57.690 57.690 58.092 -0.402 RESID 52 (L): CB 39.442 39.442 41.732 -2.290 RESID 52 (L): H 8.039 8.039 8.314 -0.275 RESID 53 (N): N 118.163 118.163 117.254 0.909 RESID 53 (N): C 178.149 178.149 177.555 0.594 RESID 53 (N): CA 56.040 56.040 56.136 -0.096 RESID 53 (N): CB 36.716 36.716 38.349 -1.633 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.106 2.077 RESID 54 (T): C 177.093 177.093 176.760 0.333 RESID 54 (T): CA 66.747 66.747 66.781 -0.034 RESID 54 (T): CB 67.605 67.605 68.568 -0.963 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.459 -0.085 RESID 55 (M): C 179.477 179.477 178.705 0.772 RESID 55 (M): CA 59.922 59.922 58.524 1.398 RESID 55 (M): CB 32.091 32.091 32.097 -0.006 RESID 55 (M): H 7.905 7.905 7.946 -0.041 RESID 56 (L): N 121.034 121.034 120.507 0.527 RESID 56 (L): C 178.977 178.977 179.464 -0.487 RESID 56 (L): CA 57.690 57.690 58.310 -0.620 RESID 56 (L): CB 40.223 40.223 41.506 -1.283 RESID 56 (L): H 8.525 8.525 7.994 0.531 RESID 57 (N): N 116.447 116.447 118.550 -2.103 RESID 57 (N): C 177.102 177.102 178.163 -1.061 RESID 57 (N): CA 54.773 54.773 56.006 -1.233 RESID 57 (N): CB 37.490 37.490 37.980 -0.490 RESID 57 (N): H 8.375 8.375 8.668 -0.293 RESID 58 (T): N 111.724 111.724 115.496 -3.772 RESID 58 (T): C 174.958 174.958 175.705 -0.747 RESID 58 (T): CA 63.653 63.653 65.549 -1.896 RESID 58 (T): CB 68.986 68.986 69.139 -0.153 RESID 58 (T): H 7.483 7.483 7.743 -0.260 RESID 59 (V): N 120.153 120.153 114.513 5.640 RESID 59 (V): C 175.994 175.994 176.749 -0.755 RESID 59 (V): CA 62.564 62.564 60.271 2.293 RESID 59 (V): CB 30.523 30.523 31.619 -1.096 RESID 59 (V): H 7.307 7.307 7.429 -0.122 RESID 60 (G): N 113.309 113.309 110.589 2.720 RESID 60 (G): C 174.472 174.472 175.276 -0.804 RESID 60 (G): CA 44.892 44.892 47.185 -2.293 RESID 60 (G): H 8.197 8.197 7.471 0.726 RESID 61 (G): N 108.981 108.981 108.348 0.633 RESID 61 (G): C 173.931 173.931 175.351 -1.420 RESID 61 (G): CA 44.938 44.938 45.775 -0.837 RESID 61 (G): H 8.205 8.205 8.262 -0.057 RESID 62 (H): N 119.423 119.423 123.301 -3.878 RESID 62 (H): CA 55.375 55.375 54.696 0.679 RESID 62 (H): CB 28.338 28.338 28.575 -0.237 RESID 62 (H): H 8.249 8.249 7.581 0.668 RESID 63 (Q): N 120.112 120.112 124.909 -4.797 RESID 63 (Q): C 178.619 178.619 176.836 1.783 RESID 63 (Q): CA 60.016 60.016 59.396 0.620 RESID 63 (Q): CB 27.470 27.470 28.403 -0.933 RESID 63 (Q): H 8.312 8.312 8.085 0.227 RESID 64 (A): N 122.070 122.070 122.629 -0.559 RESID 64 (A): C 180.645 180.645 178.631 2.014 RESID 64 (A): CA 54.363 54.363 54.745 -0.382 RESID 64 (A): CB 16.830 16.830 17.936 -1.106 RESID 64 (A): H 8.646 8.646 8.603 0.043 RESID 65 (A): N 122.101 122.101 120.943 1.158 RESID 65 (A): C 179.165 179.165 179.124 0.041 RESID 65 (A): CA 54.323 54.323 54.691 -0.368 RESID 65 (A): CB 17.403 17.403 18.329 -0.926 RESID 65 (A): H 7.938 7.938 7.813 0.125 RESID 66 (M): N 115.922 115.922 118.469 -2.547 RESID 66 (M): C 179.437 179.437 178.363 1.074 RESID 66 (M): CA 56.210 56.210 58.319 -2.109 RESID 66 (M): CB 29.680 29.680 32.032 -2.352 RESID 66 (M): H 8.328 8.328 8.483 -0.155 RESID 67 (Q): N 120.598 120.598 118.415 2.183 RESID 67 (Q): C 178.374 178.374 178.656 -0.282 RESID 67 (Q): CA 58.420 58.420 58.869 -0.449 RESID 67 (Q): CB 26.882 26.882 28.349 -1.467 RESID 67 (Q): H 8.174 8.174 8.218 -0.044 RESID 68 (M): N 119.693 119.693 118.961 0.732 RESID 68 (M): C 179.669 179.669 179.027 0.642 RESID 68 (M): CA 58.406 58.406 59.466 -1.060 RESID 68 (M): CB 31.717 31.717 32.606 -0.889 RESID 68 (M): H 7.557 7.557 7.727 -0.170 RESID 69 (L): N 123.248 123.248 119.862 3.386 RESID 69 (L): C 178.454 178.454 178.800 -0.346 RESID 69 (L): CA 58.521 58.521 57.976 0.545 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.287 8.287 8.400 -0.113 RESID 70 (K): N 119.528 119.528 120.323 -0.795 RESID 70 (K): C 178.891 178.891 178.608 0.283 RESID 70 (K): CA 59.369 59.369 60.092 -0.723 RESID 70 (K): CB 30.800 30.800 32.297 -1.496 RESID 70 (K): H 8.306 8.306 8.356 -0.050 RESID 71 (E): N 119.059 119.059 118.134 0.925 RESID 71 (E): C 179.464 179.464 179.259 0.205 RESID 71 (E): CA 59.103 59.103 59.390 -0.287 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.163 8.163 7.966 0.197 RESID 72 (T): N 117.976 117.976 117.363 0.613 RESID 72 (T): C 175.916 175.916 176.330 -0.414 RESID 72 (T): CA 66.907 66.907 67.315 -0.408 RESID 72 (T): CB 68.163 68.163 68.794 -0.631 RESID 72 (T): H 7.794 7.794 7.705 0.089 RESID 73 (I): N 122.293 122.293 122.198 0.095 RESID 73 (I): C 176.844 176.844 177.704 -0.860 RESID 73 (I): CA 65.347 65.347 65.720 -0.373 RESID 73 (I): CB 37.020 37.020 37.868 -0.848 RESID 73 (I): H 8.260 8.260 8.587 -0.327 RESID 74 (N): N 116.956 116.956 117.734 -0.778 RESID 74 (N): C 178.642 178.642 177.730 0.912 RESID 74 (N): CA 55.588 55.588 56.106 -0.518 RESID 74 (N): CB 37.023 37.023 37.787 -0.764 RESID 74 (N): H 8.165 8.165 8.612 -0.447 RESID 75 (E): N 122.128 122.128 120.821 1.307 RESID 75 (E): C 179.549 179.549 178.796 0.753 RESID 75 (E): CA 58.896 58.896 59.196 -0.300 RESID 75 (E): CB 28.408 28.408 29.434 -1.026 RESID 75 (E): H 7.915 7.915 7.917 -0.002 RESID 76 (E): N 120.857 120.857 119.205 1.652 RESID 76 (E): C 179.419 179.419 178.591 0.828 RESID 76 (E): CA 57.647 57.647 58.359 -0.712 RESID 76 (E): CB 26.078 26.078 28.388 -2.310 RESID 76 (E): H 8.090 8.090 8.134 -0.044 RESID 77 (A): N 124.318 124.318 121.481 2.837 RESID 77 (A): C 178.886 178.886 179.179 -0.293 RESID 77 (A): CA 54.437 54.437 54.981 -0.544 RESID 77 (A): CB 16.640 16.640 18.096 -1.456 RESID 77 (A): H 8.246 8.246 7.977 0.269 RESID 78 (A): N 119.667 119.667 120.712 -1.045 RESID 78 (A): C 181.374 181.374 179.299 2.075 RESID 78 (A): CA 54.261 54.261 54.771 -0.510 RESID 78 (A): CB 16.777 16.777 18.265 -1.488 RESID 78 (A): H 7.439 7.439 7.676 -0.237 RESID 79 (E): N 121.472 121.472 119.737 1.735 RESID 79 (E): C 178.435 178.435 178.292 0.143 RESID 79 (E): CA 58.099 58.099 58.836 -0.737 RESID 79 (E): CB 28.086 28.086 29.779 -1.693 RESID 79 (E): H 7.696 7.696 7.599 0.097 RESID 80 (W): N 121.572 121.572 122.318 -0.746 RESID 80 (W): C 179.617 179.617 178.022 1.595 RESID 80 (W): CA 61.361 61.361 60.917 0.444 RESID 80 (W): CB 28.839 28.839 29.694 -0.855 RESID 80 (W): H 8.413 8.413 8.762 -0.349 RESID 81 (D): N 120.002 120.002 118.410 1.592 RESID 81 (D): C 178.558 178.558 178.527 0.031 RESID 81 (D): CA 57.136 57.136 57.276 -0.140 RESID 81 (D): CB 38.951 38.951 39.935 -0.984 RESID 81 (D): H 8.161 8.161 8.141 0.020 RESID 82 (R): N 121.010 121.010 119.411 1.599 RESID 82 (R): C 178.218 178.218 178.332 -0.114 RESID 82 (R): CA 58.773 58.773 58.675 0.098 RESID 82 (R): CB 29.605 29.605 30.269 -0.664 RESID 82 (R): H 7.766 7.766 7.331 0.435 RESID 83 (L): N 117.107 117.107 118.308 -1.201 RESID 83 (L): C 176.303 176.303 177.117 -0.814 RESID 83 (L): CA 54.728 54.728 56.587 -1.859 RESID 83 (L): CB 41.570 41.570 42.453 -0.883 RESID 83 (L): H 7.525 7.525 7.740 -0.215 RESID 84 (H): N 117.358 117.358 115.337 2.021 RESID 84 (H): CA 52.667 52.667 52.485 0.182 RESID 84 (H): CB 26.492 26.492 29.823 -3.332 RESID 84 (H): H 7.603 7.603 7.856 -0.254 RESID 85 (P): C 177.121 177.121 176.879 0.242 RESID 85 (P): CA 62.693 62.693 62.706 -0.013 RESID 85 (P): CB 30.970 30.970 32.345 -1.375 RESID 86 (V): N 121.059 121.059 121.974 -0.915 RESID 86 (V): C 176.303 176.303 176.341 -0.038 RESID 86 (V): CA 61.702 61.702 63.551 -1.849 RESID 86 (V): CB 31.957 31.957 32.324 -0.367 RESID 86 (V): H 8.126 8.126 8.298 -0.172 RESID 87 (H): N 125.415 125.415 124.306 1.109 RESID 87 (H): CA 55.425 55.425 55.420 0.005 RESID 87 (H): CB 29.192 29.192 31.511 -2.319 RESID 87 (H): H 8.746 8.746 8.692 0.054 RESID 88 (A): N 127.648 127.648 128.929 -1.281 RESID 88 (A): C 177.480 177.480 178.290 -0.810 RESID 88 (A): CA 51.855 51.855 52.388 -0.533 RESID 88 (A): CB 18.400 18.400 18.591 -0.191 RESID 88 (A): H 8.377 8.377 8.567 -0.190 RESID 89 (G): N 109.302 109.302 108.400 0.902 RESID 89 (G): C 171.236 171.236 172.825 -1.589 RESID 89 (G): CA 43.948 43.948 44.215 -0.267 RESID 89 (G): H 7.929 7.929 7.157 0.772 RESID 90 (P): C 176.953 176.953 176.197 0.756 RESID 90 (P): CA 62.511 62.511 62.494 0.017 RESID 90 (P): CB 31.228 31.228 32.453 -1.225 RESID 91 (I): N 122.181 122.181 121.427 0.754 RESID 91 (I): C 175.776 175.776 176.304 -0.528 RESID 91 (I): CA 59.711 59.711 58.886 0.825 RESID 91 (I): CB 37.679 37.679 37.631 0.048 RESID 91 (I): H 8.239 8.239 8.141 0.098 RESID 92 (A): N 130.746 130.746 130.561 0.185 RESID 92 (A): C 175.049 175.049 176.849 -1.800 RESID 92 (A): CA 50.054 50.054 51.120 -1.066 RESID 92 (A): CB 17.059 17.059 18.566 -1.507 RESID 92 (A): H 8.260 8.260 8.876 -0.616 RESID 93 (P): C 178.165 178.165 177.243 0.922 RESID 93 (P): CA 63.580 63.580 64.600 -1.020 RESID 93 (P): CB 30.598 30.598 31.835 -1.238 RESID 94 (G): N 112.275 112.275 104.238 8.037 RESID 94 (G): C 174.269 174.269 173.762 0.507 RESID 94 (G): CA 44.895 44.895 44.892 0.003 RESID 94 (G): H 8.610 8.610 8.228 0.382 RESID 95 (Q): N 120.052 120.052 118.726 1.326 RESID 95 (Q): C 175.195 175.195 174.772 0.423 RESID 95 (Q): CA 54.175 54.175 54.545 -0.370 RESID 95 (Q): CB 28.925 28.925 31.567 -2.642 RESID 95 (Q): H 7.785 7.785 7.873 -0.088 RESID 96 (M): N 121.572 121.572 120.485 1.087 RESID 96 (M): C 176.072 176.072 175.232 0.840 RESID 96 (M): CA 54.297 54.297 54.621 -0.324 RESID 96 (M): CB 33.491 33.491 34.707 -1.216 RESID 96 (M): H 8.414 8.414 8.375 0.039 RESID 97 (R): N 123.907 123.907 126.824 -2.917 RESID 97 (R): C 174.875 174.875 175.742 -0.867 RESID 97 (R): CA 54.851 54.851 56.462 -1.611 RESID 97 (R): CB 29.102 29.102 31.012 -1.910 RESID 97 (R): H 8.664 8.664 8.607 0.057 RESID 98 (E): N 123.482 123.482 125.560 -2.078 RESID 98 (E): C 174.698 174.698 175.250 -0.552 RESID 98 (E): CA 53.830 53.830 55.197 -1.367 RESID 98 (E): CB 28.870 28.870 29.781 -0.911 RESID 98 (E): H 8.642 8.642 8.711 -0.069 RESID 99 (P): C 177.311 177.311 176.554 0.757 RESID 99 (P): CA 62.255 62.255 62.175 0.080 RESID 100 (R): N 122.208 122.208 120.825 1.383 RESID 100 (R): C 178.541 178.541 178.501 0.040 RESID 100 (R): CA 52.801 52.801 55.544 -2.743 RESID 100 (R): CB 29.642 29.642 32.142 -2.501 RESID 100 (R): H 9.697 9.697 8.535 1.162 RESID 101 (G): N 117.170 117.170 108.505 8.665 RESID 101 (G): C 176.082 176.082 176.063 0.019 RESID 101 (G): CA 48.020 48.020 47.574 0.446 RESID 101 (G): H 11.573 11.573 9.201 2.372 RESID 102 (S): N 115.094 115.094 115.920 -0.826 RESID 102 (S): C 176.937 176.937 176.225 0.712 RESID 102 (S): CA 60.434 60.434 61.916 -1.482 RESID 102 (S): CB 61.273 61.273 62.684 -1.411 RESID 102 (S): H 9.196 9.196 8.632 0.564 RESID 103 (D): N 123.328 123.328 123.186 0.142 RESID 103 (D): C 179.792 179.792 177.856 1.936 RESID 103 (D): CA 56.436 56.436 57.123 -0.687 RESID 103 (D): CB 40.620 40.620 40.434 0.186 RESID 103 (D): H 7.310 7.310 7.455 -0.145 RESID 104 (I): N 126.102 126.102 119.039 7.063 RESID 104 (I): C 172.720 172.720 176.532 -3.812 RESID 104 (I): CA 65.307 65.307 64.025 1.282 RESID 104 (I): CB 35.733 35.733 37.456 -1.723 RESID 104 (I): H 7.372 7.372 7.467 -0.095 RESID 105 (A): N 112.554 112.554 118.262 -5.708 RESID 105 (A): C 177.247 177.247 177.576 -0.329 RESID 105 (A): CA 50.100 50.100 51.652 -1.552 RESID 105 (A): CB 17.583 17.583 19.141 -1.558 RESID 105 (A): H 6.904 6.904 7.563 -0.659 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.266 -0.368 RESID 107 (T): N 113.544 113.544 115.389 -1.845 RESID 107 (T): C 177.016 177.016 175.581 1.435 RESID 107 (T): CA 63.516 63.516 64.877 -1.361 RESID 107 (T): CB 68.163 68.163 69.043 -0.880 RESID 107 (T): H 8.163 8.163 8.002 0.161 RESID 108 (T): N 106.573 106.573 115.557 -8.984 RESID 108 (T): C 173.268 173.268 173.079 0.189 RESID 108 (T): CA 60.605 60.605 62.421 -1.816 RESID 108 (T): CB 68.841 68.841 69.594 -0.753 RESID 108 (T): H 7.075 7.075 7.550 -0.475 RESID 109 (S): N 112.536 112.536 115.594 -3.058 RESID 109 (S): C 174.094 174.094 173.124 0.970 RESID 109 (S): CA 53.701 53.701 56.568 -2.866 RESID 109 (S): CB 65.895 65.895 65.105 0.790 RESID 109 (S): H 7.060 7.060 7.780 -0.720 RESID 110 (T): N 113.004 113.004 113.830 -0.826 RESID 110 (T): C 175.876 175.876 175.596 0.280 RESID 110 (T): CA 59.162 59.162 60.157 -0.995 RESID 110 (T): CB 70.769 70.769 71.108 -0.339 RESID 110 (T): H 8.787 8.787 8.159 0.628 RESID 111 (L): N 122.967 122.967 123.962 -0.995 RESID 111 (L): C 178.174 178.174 178.768 -0.594 RESID 111 (L): CA 56.860 56.860 58.235 -1.375 RESID 111 (L): CB 39.984 39.984 41.334 -1.350 RESID 111 (L): H 8.741 8.741 8.802 -0.061 RESID 112 (Q): N 116.024 116.024 116.621 -0.597 RESID 112 (Q): C 179.694 179.694 178.690 1.004 RESID 112 (Q): CA 59.104 59.104 59.197 -0.093 RESID 112 (Q): CB 26.831 26.831 27.705 -0.874 RESID 112 (Q): H 8.081 8.081 8.619 -0.538 RESID 113 (E): N 121.141 121.141 119.637 1.504 RESID 113 (E): C 177.759 177.759 179.099 -1.340 RESID 113 (E): CA 58.358 58.358 58.885 -0.526 RESID 113 (E): CB 28.283 28.283 28.949 -0.666 RESID 113 (E): H 7.593 7.593 7.642 -0.049 RESID 114 (Q): N 118.198 118.198 119.596 -1.398 RESID 114 (Q): C 178.242 178.242 178.782 -0.540 RESID 114 (Q): CA 59.583 59.583 59.396 0.187 RESID 114 (Q): CB 26.944 26.944 28.913 -1.969 RESID 114 (Q): H 7.933 7.933 8.215 -0.282 RESID 115 (I): N 118.448 118.448 120.124 -1.676 RESID 115 (I): C 179.560 179.560 178.187 1.373 RESID 115 (I): CA 65.155 65.155 64.886 0.269 RESID 115 (I): CB 37.279 37.279 37.762 -0.483 RESID 115 (I): H 8.568 8.568 8.640 -0.072 RESID 116 (G): N 111.302 111.302 107.989 3.313 RESID 116 (G): C 176.050 176.050 175.639 0.411 RESID 116 (G): CA 46.771 46.771 46.854 -0.083 RESID 116 (G): H 8.091 8.091 8.108 -0.017 RESID 117 (W): N 121.876 121.876 121.236 0.640 RESID 117 (W): C 178.942 178.942 178.604 0.338 RESID 117 (W): CA 61.621 61.621 58.298 3.323 RESID 117 (W): CB 26.857 26.857 29.699 -2.842 RESID 117 (W): H 8.199 8.199 7.743 0.456 RESID 118 (M): N 116.528 116.528 117.566 -1.038 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.784 0.491 RESID 118 (M): CB 33.959 33.959 33.105 0.854 RESID 118 (M): H 8.442 8.442 8.295 0.147 RESID 119 (T): N 105.036 105.036 107.471 -2.435 RESID 119 (T): C 173.698 173.698 174.899 -1.201 RESID 119 (T): CA 60.667 60.667 61.461 -0.794 RESID 119 (T): CB 69.513 69.513 69.529 -0.016 RESID 119 (T): H 7.840 7.840 7.830 0.010 RESID 120 (H): N 123.828 123.828 123.083 0.745 RESID 120 (H): CA 56.865 56.865 57.156 -0.291 RESID 120 (H): CB 28.064 28.064 31.234 -3.170 RESID 120 (H): H 7.160 7.160 7.717 -0.557 RESID 121 (N): N 119.862 119.862 120.818 -0.956 RESID 121 (N): C 172.676 172.676 173.667 -0.991 RESID 121 (N): CA 48.832 48.832 51.499 -2.667 RESID 121 (N): CB 39.097 39.097 39.073 0.024 RESID 121 (N): H 7.310 7.310 7.656 -0.346 RESID 123 (P): C 177.534 177.534 176.011 1.523 RESID 123 (P): CA 63.741 63.741 63.313 0.428 RESID 123 (P): CB 31.775 31.775 32.240 -0.465 RESID 124 (I): N 122.925 122.925 122.073 0.852 RESID 124 (I): C 176.283 176.283 174.765 1.518 RESID 124 (I): CA 58.730 58.730 57.211 1.519 RESID 124 (I): CB 37.233 37.233 38.035 -0.802 RESID 124 (I): H 8.174 8.174 8.616 -0.442 RESID 125 (P): C 176.868 176.868 177.148 -0.280 RESID 125 (P): CA 62.385 62.385 62.127 0.258 RESID 125 (P): CB 27.782 27.782 29.914 -2.132 RESID 126 (V): N 116.272 116.272 118.347 -2.075 RESID 126 (V): C 176.584 176.584 177.109 -0.525 RESID 126 (V): CA 65.369 65.369 65.886 -0.517 RESID 126 (V): CB 29.835 29.835 30.546 -0.711 RESID 126 (V): H 8.968 8.968 8.094 0.874 RESID 127 (G): N 106.453 106.453 108.793 -2.340 RESID 127 (G): C 174.703 174.703 175.508 -0.805 RESID 127 (G): CA 46.759 46.759 47.233 -0.474 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.047 -0.388 RESID 128 (E): C 179.564 179.564 178.786 0.778 RESID 128 (E): CA 57.803 57.803 58.967 -1.164 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.074 1.445 RESID 129 (I): C 176.160 176.160 177.307 -1.147 RESID 129 (I): CA 64.796 64.796 64.947 -0.151 RESID 129 (I): CB 37.048 37.048 37.565 -0.517 RESID 129 (I): H 7.994 7.994 7.929 0.065 RESID 130 (Y): N 117.160 117.160 119.438 -2.278 RESID 130 (Y): C 178.253 178.253 177.100 1.153 RESID 130 (Y): CA 55.169 55.169 59.846 -4.677 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.632 -0.471 RESID 131 (K): N 116.788 116.788 119.451 -2.663 RESID 131 (K): C 177.725 177.725 178.594 -0.869 RESID 131 (K): CA 59.987 59.987 59.731 0.256 RESID 131 (K): CB 31.065 31.065 32.172 -1.107 RESID 131 (K): H 7.892 7.892 7.809 0.083 RESID 132 (R): N 118.026 118.026 119.613 -1.587 RESID 132 (R): C 179.174 179.174 178.754 0.420 RESID 132 (R): CA 59.443 59.443 59.584 -0.141 RESID 132 (R): CB 28.352 28.352 30.005 -1.653 RESID 132 (R): H 7.443 7.443 7.775 -0.332 RESID 133 (W): N 122.221 122.221 118.571 3.650 RESID 133 (W): C 178.412 178.412 178.954 -0.542 RESID 133 (W): CA 57.964 57.964 58.849 -0.885 RESID 133 (W): CB 28.473 28.473 28.601 -0.128 RESID 133 (W): H 7.838 7.838 7.543 0.295 RESID 134 (I): N 119.651 119.651 120.017 -0.366 RESID 134 (I): C 178.206 178.206 178.270 -0.064 RESID 134 (I): CA 64.967 64.967 65.793 -0.826 RESID 134 (I): CB 36.899 36.899 37.461 -0.562 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.024 1.539 RESID 135 (I): C 178.458 178.458 178.095 0.363 RESID 135 (I): CA 65.746 65.746 65.380 0.366 RESID 135 (I): CB 36.587 36.587 37.696 -1.109 RESID 135 (I): H 8.721 8.721 8.126 0.595 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.849 1.818 RESID 136 (L): CA 58.362 58.362 58.048 0.314 RESID 136 (L): CB 40.278 40.278 41.381 -1.103 RESID 136 (L): H 8.195 8.195 8.223 -0.028 RESID 137 (G): N 108.300 108.300 106.780 1.520 RESID 137 (G): C 175.559 175.559 176.152 -0.593 RESID 137 (G): CA 47.114 47.114 47.170 -0.056 RESID 137 (G): H 8.104 8.104 8.002 0.102 RESID 138 (L): N 123.101 123.101 122.338 0.763 RESID 138 (L): C 178.850 178.850 178.601 0.249 RESID 138 (L): CA 57.568 57.568 57.828 -0.260 RESID 138 (L): CB 40.986 40.986 41.512 -0.526 RESID 138 (L): H 9.333 9.333 8.276 1.057 RESID 139 (N): N 117.852 117.852 117.587 0.265 RESID 139 (N): C 177.742 177.742 177.383 0.359 RESID 139 (N): CA 56.533 56.533 56.800 -0.267 RESID 139 (N): CB 38.540 38.540 38.536 0.004 RESID 139 (N): H 8.600 8.600 8.364 0.236 RESID 140 (K): N 119.693 119.693 120.603 -0.910 RESID 140 (K): C 178.941 178.941 179.106 -0.165 RESID 140 (K): CA 59.532 59.532 59.335 0.197 RESID 140 (K): CB 31.590 31.590 32.383 -0.793 RESID 140 (K): H 7.498 7.498 7.556 -0.058 RESID 141 (I): N 120.496 120.496 119.559 0.937 RESID 141 (I): C 178.242 178.242 178.299 -0.057 RESID 141 (I): CA 64.715 64.715 65.218 -0.503 RESID 141 (I): CB 37.361 37.361 38.215 -0.854 RESID 141 (I): H 7.830 7.830 7.940 -0.110 RESID 142 (V): N 118.907 118.907 118.973 -0.066 RESID 142 (V): C 178.837 178.837 177.803 1.034 RESID 142 (V): CA 65.073 65.073 65.876 -0.803 RESID 142 (V): CB 30.815 30.815 31.282 -0.467 RESID 142 (V): H 8.405 8.405 8.327 0.078 RESID 143 (R): N 118.053 118.053 117.716 0.337 RESID 143 (R): C 177.905 177.905 178.047 -0.142 RESID 143 (R): CA 57.985 57.985 58.518 -0.533 RESID 143 (R): CB 29.022 29.022 29.673 -0.651 RESID 143 (R): H 7.497 7.497 8.042 -0.545 RESID 144 (M): N 117.938 117.938 117.478 0.460 RESID 144 (M): C 177.038 177.038 177.512 -0.474 RESID 144 (M): CA 57.002 57.002 58.011 -1.009 RESID 144 (M): CB 31.937 31.937 33.099 -1.162 RESID 144 (M): H 7.794 7.794 7.689 0.105 RESID 145 (Y): N 117.996 117.996 119.336 -1.340 RESID 145 (Y): C 175.823 175.823 176.028 -0.205 RESID 145 (Y): CA 58.392 58.392 59.994 -1.602 RESID 145 (Y): CB 38.055 38.055 39.317 -1.262 RESID 145 (Y): H 7.957 7.957 7.908 0.049 RESID 146 (S): N 117.703 117.703 115.929 1.774 RESID 146 (S): CA 55.843 55.843 57.715 -1.872 RESID 146 (S): CB 62.819 62.819 63.665 -0.846 RESID 146 (S): H 7.816 7.816 7.990 -0.174 RESID 147 (P): C 177.307 177.307 176.124 1.183 RESID 147 (P): CA 62.982 62.982 63.008 -0.026 RESID 147 (P): CB 31.105 31.105 32.211 -1.106 RESID 148 (T): N 114.189 114.189 112.388 1.801 RESID 148 (T): C 174.384 174.384 173.094 1.290 RESID 148 (T): CA 61.754 61.754 60.436 1.318 RESID 148 (T): CB 69.126 69.126 70.431 -1.305 RESID 148 (T): H 8.243 8.243 7.510 0.733 RESID 149 (S): N 118.039 118.039 118.733 -0.694 RESID 149 (S): C 176.049 176.049 175.720 0.329 RESID 149 (S): CA 57.084 57.084 58.711 -1.627 RESID 149 (S): CB 63.773 63.773 63.941 -0.168 RESID 149 (S): H 8.209 8.209 8.767 -0.558 RESID 150 (I): N 123.218 123.218 124.304 -1.086 RESID 150 (I): C 175.838 175.838 177.209 -1.371 RESID 150 (I): CA 61.409 61.409 64.012 -2.603 RESID 150 (I): CB 37.304 37.304 38.040 -0.736 RESID 150 (I): H 8.462 8.462 7.348 1.114 RESID 151 (L): N 120.025 120.025 120.318 -0.293 RESID 151 (L): C 177.716 177.716 177.485 0.231 RESID 151 (L): CA 56.064 56.064 57.008 -0.944 RESID 151 (L): CB 40.557 40.557 41.537 -0.980 RESID 151 (L): H 7.571 7.571 8.083 -0.512 RESID 152 (D): N 116.908 116.908 116.284 0.624 RESID 152 (D): C 175.895 175.895 176.388 -0.493 RESID 152 (D): CA 53.746 53.746 53.439 0.307 RESID 152 (D): CB 41.286 41.286 40.775 0.511 RESID 152 (D): H 7.630 7.630 7.930 -0.300 RESID 153 (I): N 122.319 122.319 123.111 -0.792 RESID 153 (I): C 173.853 173.853 175.320 -1.467 RESID 153 (I): CA 59.638 59.638 60.952 -1.314 RESID 153 (I): CB 34.747 34.747 35.934 -1.187 RESID 153 (I): H 7.403 7.403 7.591 -0.188 RESID 154 (R): N 124.387 124.387 126.708 -2.321 RESID 154 (R): C 175.827 175.827 175.183 0.644 RESID 154 (R): CA 53.765 53.765 54.094 -0.329 RESID 154 (R): CB 31.680 31.680 32.818 -1.138 RESID 154 (R): H 8.139 8.139 7.913 0.226 RESID 155 (Q): N 127.249 127.249 124.637 2.612 RESID 155 (Q): C 177.138 177.138 175.447 1.691 RESID 155 (Q): CA 55.402 55.402 55.774 -0.372 RESID 155 (Q): CB 26.369 26.369 29.207 -2.838 RESID 155 (Q): H 7.672 7.672 7.629 0.043 RESID 156 (G): N 116.938 116.938 112.776 4.162 RESID 156 (G): C 173.487 173.487 175.047 -1.560 RESID 156 (G): CA 44.636 44.636 43.054 1.581 RESID 156 (G): H 9.758 9.758 8.490 1.268 RESID 157 (P): C 177.032 177.032 177.483 -0.451 RESID 157 (P): CA 65.230 65.230 64.666 0.564 RESID 157 (P): CB 29.734 29.734 32.174 -2.440 RESID 158 (K): N 115.461 115.461 116.678 -1.217 RESID 158 (K): C 175.647 175.647 175.887 -0.240 RESID 158 (K): CA 53.583 53.583 55.116 -1.533 RESID 158 (K): CB 31.253 31.253 33.050 -1.796 RESID 158 (K): H 8.450 8.450 7.912 0.538 RESID 159 (E): N 126.095 126.095 121.616 4.479 RESID 159 (E): C 174.613 174.613 174.849 -0.236 RESID 159 (E): CA 53.043 53.043 53.587 -0.545 RESID 159 (E): CB 30.960 30.960 30.191 0.769 RESID 159 (E): H 6.953 6.953 7.592 -0.639 RESID 160 (P): C 177.565 177.565 177.079 0.486 RESID 160 (P): CA 62.981 62.981 63.169 -0.188 RESID 160 (P): CB 31.564 31.564 32.141 -0.577 RESID 161 (F): N 128.287 128.287 124.870 3.417 RESID 161 (F): C 176.802 176.802 176.921 -0.119 RESID 161 (F): CA 62.535 62.535 62.397 0.138 RESID 161 (F): CB 38.448 38.448 39.754 -1.306 RESID 161 (F): H 9.394 9.394 9.168 0.226 RESID 162 (R): N 116.012 116.012 117.288 -1.276 RESID 162 (R): C 177.306 177.306 177.198 0.108 RESID 162 (R): CA 59.309 59.309 59.136 0.173 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.971 8.971 8.483 0.488 RESID 163 (D): N 119.311 119.311 120.894 -1.583 RESID 163 (D): C 178.200 178.200 178.069 0.131 RESID 163 (D): CA 56.674 56.674 56.884 -0.210 RESID 163 (D): CB 39.404 39.404 40.648 -1.244 RESID 163 (D): H 6.904 6.904 7.768 -0.864 RESID 164 (Y): N 124.751 124.751 122.179 2.572 RESID 164 (Y): C 175.827 175.827 176.918 -1.091 RESID 164 (Y): CA 59.022 59.022 61.435 -2.413 RESID 164 (Y): CB 37.334 37.334 38.102 -0.768 RESID 164 (Y): H 7.530 7.530 7.603 -0.073 RESID 165 (V): N 120.451 120.451 119.034 1.417 RESID 165 (V): C 177.809 177.809 178.034 -0.225 RESID 165 (V): CA 65.890 65.890 66.942 -1.052 RESID 165 (V): CB 30.516 30.516 30.834 -0.318 RESID 165 (V): H 8.199 8.199 8.010 0.189 RESID 166 (D): N 117.911 117.911 119.379 -1.468 RESID 166 (D): C 178.810 178.810 178.831 -0.021 RESID 166 (D): CA 57.211 57.211 57.483 -0.272 RESID 166 (D): CB 40.419 40.419 40.245 0.174 RESID 166 (D): H 7.436 7.436 7.808 -0.372 RESID 167 (R): N 119.417 119.417 120.086 -0.669 RESID 167 (R): C 178.956 178.956 178.429 0.527 RESID 167 (R): CA 59.500 59.500 59.543 -0.043 RESID 167 (R): CB 29.748 29.748 30.247 -0.499 RESID 167 (R): H 7.846 7.846 7.936 -0.090 RESID 168 (F): N 124.802 124.802 120.478 4.324 RESID 168 (F): C 177.173 177.173 177.098 0.075 RESID 168 (F): CA 61.738 61.738 61.798 -0.060 RESID 168 (F): CB 38.397 38.397 38.724 -0.327 RESID 168 (F): H 8.937 8.937 8.562 0.374 RESID 169 (Y): N 116.773 116.773 120.013 -3.240 RESID 169 (Y): C 178.933 178.933 177.383 1.550 RESID 169 (Y): CA 62.795 62.795 62.009 0.786 RESID 169 (Y): CB 36.463 36.463 38.372 -1.909 RESID 169 (Y): H 8.588 8.588 8.840 -0.252 RESID 170 (K): N 121.137 121.137 119.623 1.514 RESID 170 (K): C 179.460 179.460 179.045 0.415 RESID 170 (K): CA 59.469 59.469 59.379 0.090 RESID 170 (K): CB 31.416 31.416 31.978 -0.562 RESID 170 (K): H 8.188 8.188 8.354 -0.166 RESID 171 (T): N 117.164 117.164 117.175 -0.011 RESID 171 (T): C 175.757 175.757 176.076 -0.319 RESID 171 (T): CA 65.985 65.985 66.837 -0.852 RESID 171 (T): CB 67.866 67.866 68.875 -1.009 RESID 171 (T): H 7.593 7.593 7.814 -0.221 RESID 172 (L): N 122.652 122.652 121.642 1.010 RESID 172 (L): C 178.272 178.272 178.485 -0.213 RESID 172 (L): CA 57.093 57.093 57.793 -0.700 RESID 172 (L): CB 41.061 41.061 41.393 -0.332 RESID 172 (L): H 7.822 7.822 7.984 -0.162 RESID 173 (R): N 116.836 116.836 119.669 -2.833 RESID 173 (R): C 177.861 177.861 177.760 0.101 RESID 173 (R): CA 57.454 57.454 57.908 -0.454 RESID 173 (R): CB 28.836 28.836 29.458 -0.622 RESID 173 (R): H 7.868 7.868 7.965 -0.097 RESID 174 (A): N 122.072 122.072 119.567 2.505 RESID 174 (A): C 178.754 178.754 177.640 1.114 RESID 174 (A): CA 53.140 53.140 52.213 0.927 RESID 174 (A): CB 17.696 17.696 18.888 -1.192 RESID 174 (A): H 7.502 7.502 7.315 0.187 RESID 175 (E): N 118.608 118.608 118.925 -0.317 RESID 175 (E): CA 56.862 56.862 55.818 1.044 RESID 175 (E): CB 29.061 29.061 30.473 -1.412 RESID 175 (E): H 7.891 7.891 7.417 0.474 RESID 176 (Q): C 176.010 176.010 174.525 1.485 RESID 176 (Q): CA 55.871 55.871 55.289 0.582 RESID 176 (Q): CB 27.612 27.612 27.638 -0.026 RESID 177 (A): N 123.211 123.211 127.353 -4.142 RESID 177 (A): C 177.935 177.935 175.671 2.264 RESID 177 (A): CA 52.492 52.492 51.279 1.213 RESID 177 (A): CB 18.267 18.267 20.554 -2.287 RESID 177 (A): H 7.910 7.910 8.122 -0.212 RESID 178 (S): N 114.405 114.405 114.722 -0.317 RESID 178 (S): C 174.829 174.829 176.475 -1.646 RESID 178 (S): CA 57.818 57.818 58.365 -0.547 RESID 178 (S): CB 63.324 63.324 64.534 -1.210 RESID 178 (S): H 8.050 8.050 8.246 -0.196 RESID 179 (Q): N 121.601 121.601 123.717 -2.116 RESID 179 (Q): CA 56.477 56.477 58.643 -2.166 RESID 179 (Q): CB 28.612 28.612 28.675 -0.064 RESID 179 (Q): H 8.387 8.387 8.911 -0.524 RESID 182 (K): C 177.038 177.038 178.862 -1.824 RESID 183 (N): N 119.440 119.440 118.525 0.915 RESID 183 (N): C 175.535 175.535 177.127 -1.592 RESID 183 (N): CA 53.510 53.510 56.058 -2.548 RESID 183 (N): CB 38.063 38.063 38.207 -0.144 RESID 183 (N): H 8.361 8.361 8.294 0.067 RESID 184 (A): N 123.874 123.874 121.967 1.907 RESID 184 (A): C 178.395 178.395 179.310 -0.915 RESID 184 (A): CA 53.252 53.252 55.069 -1.817 RESID 184 (A): CB 18.013 18.013 18.305 -0.292 RESID 184 (A): H 8.113 8.113 7.644 0.469 RESID 185 (A): N 122.374 122.374 121.196 1.178 RESID 185 (A): C 179.011 179.011 179.743 -0.732 RESID 185 (A): CA 52.991 52.991 55.479 -2.488 RESID 185 (A): CB 17.509 17.509 18.352 -0.842 RESID 185 (A): H 8.228 8.228 7.916 0.312 RESID 186 (T): N 114.868 114.868 113.529 1.339 RESID 186 (T): C 175.524 175.524 176.396 -0.872 RESID 186 (T): CA 64.805 64.805 66.903 -2.098 RESID 186 (T): CB 68.599 68.599 69.130 -0.531 RESID 186 (T): H 8.065 8.065 7.952 0.113 RESID 187 (E): N 120.429 120.429 118.650 1.779 RESID 187 (E): C 177.966 177.966 177.446 0.520 RESID 187 (E): CA 59.121 59.121 58.733 0.388 RESID 187 (E): CB 28.388 28.388 30.243 -1.855 RESID 187 (E): H 8.501 8.501 8.033 0.468 RESID 188 (T): N 113.138 113.138 113.616 -0.478 RESID 188 (T): C 176.432 176.432 175.660 0.772 RESID 188 (T): CA 64.518 64.518 63.507 1.011 RESID 188 (T): CB 68.412 68.412 70.034 -1.622 RESID 188 (T): H 7.655 7.655 8.172 -0.517 RESID 189 (L): N 123.675 123.675 125.113 -1.438 RESID 189 (L): C 177.464 177.464 178.103 -0.639 RESID 189 (L): CA 57.020 57.020 57.631 -0.611 RESID 189 (L): CB 41.061 41.061 41.273 -0.212 RESID 189 (L): H 7.774 7.774 7.922 -0.148 RESID 190 (L): N 119.986 119.986 119.942 0.044 RESID 190 (L): C 180.380 180.380 177.760 2.620 RESID 190 (L): CA 57.020 57.020 57.476 -0.456 RESID 190 (L): CB 40.622 40.622 41.126 -0.503 RESID 190 (L): H 7.555 7.555 7.672 -0.117 RESID 191 (V): N 117.204 117.204 115.016 2.188 RESID 191 (V): C 177.419 177.419 179.000 -1.581 RESID 191 (V): CA 65.633 65.633 65.553 0.080 RESID 191 (V): CB 30.956 30.956 31.476 -0.520 RESID 191 (V): H 7.362 7.362 7.468 -0.106 RESID 192 (Q): N 117.410 117.410 120.131 -2.721 RESID 192 (Q): C 177.688 177.688 177.254 0.434 RESID 192 (Q): CA 58.390 58.390 58.621 -0.231 RESID 192 (Q): CB 27.993 27.993 28.715 -0.723 RESID 192 (Q): H 7.833 7.833 8.476 -0.643 RESID 193 (N): N 115.828 115.828 115.772 0.056 RESID 193 (N): C 174.885 174.885 174.415 0.470 RESID 193 (N): CA 52.412 52.412 53.104 -0.692 RESID 193 (N): CB 37.762 37.762 39.628 -1.866 RESID 193 (N): H 7.754 7.754 8.341 -0.587 RESID 194 (A): N 124.973 124.973 122.657 2.316 RESID 194 (A): C 175.707 175.707 177.015 -1.308 RESID 194 (A): CA 51.299 51.299 51.988 -0.689 RESID 194 (A): CB 17.899 17.899 19.631 -1.732 RESID 194 (A): H 7.223 7.223 7.503 -0.280 RESID 195 (N): N 119.681 119.681 119.615 0.066 RESID 195 (N): C 172.979 172.979 175.303 -2.324 RESID 195 (N): CA 50.977 50.977 51.880 -0.903 RESID 195 (N): CB 34.826 34.826 37.171 -2.345 RESID 195 (N): H 8.998 8.998 8.296 0.702 RESID 196 (P): C 178.957 178.957 178.276 0.681 RESID 196 (P): CA 66.313 66.313 66.386 -0.073 RESID 196 (P): CB 31.188 31.188 31.770 -0.583 RESID 197 (D): N 115.972 115.972 116.597 -0.625 RESID 197 (D): C 179.114 179.114 178.193 0.921 RESID 197 (D): CA 56.882 56.882 56.422 0.459 RESID 197 (D): CB 40.323 40.323 40.742 -0.419 RESID 197 (D): H 7.626 7.626 8.502 -0.876 RESID 198 (C): N 116.920 116.920 119.662 -2.742 RESID 198 (C): C 176.548 176.548 176.302 0.246 RESID 198 (C): CA 63.112 63.112 60.957 2.155 RESID 198 (C): CB 27.065 27.065 27.558 -0.492 RESID 198 (C): H 8.484 8.484 9.034 -0.550 RESID 199 (K): N 122.047 122.047 120.952 1.095 RESID 199 (K): C 178.115 178.115 178.646 -0.531 RESID 199 (K): CA 60.964 60.964 60.193 0.771 RESID 199 (K): CB 31.374 31.374 32.231 -0.857 RESID 199 (K): H 9.403 9.403 8.512 0.891 RESID 200 (T): N 113.368 113.368 114.976 -1.608 RESID 200 (T): C 176.421 176.421 176.566 -0.145 RESID 200 (T): CA 66.219 66.219 66.486 -0.267 RESID 200 (T): CB 68.305 68.305 68.617 -0.312 RESID 200 (T): H 7.513 7.513 7.570 -0.057 RESID 201 (I): N 122.754 122.754 120.832 1.922 RESID 201 (I): C 178.422 178.422 178.258 0.164 RESID 201 (I): CA 63.967 63.967 64.157 -0.190 RESID 201 (I): CB 37.242 37.242 37.851 -0.609 RESID 201 (I): H 6.717 6.717 7.105 -0.388 RESID 202 (L): N 119.172 119.172 120.382 -1.210 RESID 202 (L): C 180.658 180.658 179.059 1.599 RESID 202 (L): CA 57.088 57.088 57.708 -0.620 RESID 202 (L): CB 40.987 40.987 41.447 -0.460 RESID 202 (L): H 8.393 8.393 8.485 -0.092 RESID 203 (K): N 119.364 119.364 119.342 0.022 RESID 203 (K): C 178.347 178.347 176.963 1.384 RESID 203 (K): CA 58.297 58.297 57.324 0.973 RESID 203 (K): CB 30.704 30.704 32.161 -1.457 RESID 203 (K): H 8.407 8.407 8.458 -0.051 RESID 204 (A): N 120.509 120.509 120.986 -0.477 RESID 204 (A): C 178.811 178.811 177.590 1.221 RESID 204 (A): CA 52.929 52.929 51.733 1.196 RESID 204 (A): CB 17.493 17.493 19.229 -1.736 RESID 204 (A): H 7.076 7.076 7.413 -0.337 RESID 205 (L): N 118.566 118.566 120.037 -1.471 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.056 1.834 RESID 205 (L): CB 41.396 41.396 42.759 -1.363 RESID 205 (L): H 7.325 7.325 7.192 0.133 RESID 206 (G): N 104.977 104.977 107.476 -2.499 RESID 206 (G): C 171.732 171.732 175.004 -3.272 RESID 206 (G): CA 43.912 43.912 44.132 -0.220 RESID 206 (G): H 7.392 7.392 8.450 -1.058 RESID 207 (P): C 178.103 178.103 177.610 0.493 RESID 207 (P): CA 63.017 63.017 63.940 -0.923 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.785 3.205 RESID 208 (G): C 174.548 174.548 173.960 0.588 RESID 208 (G): CA 44.911 44.911 44.157 0.754 RESID 208 (G): H 8.660 8.660 8.086 0.574 RESID 209 (A): N 123.671 123.671 124.756 -1.085 RESID 209 (A): C 177.737 177.737 178.099 -0.362 RESID 209 (A): CA 52.003 52.003 52.450 -0.448 RESID 209 (A): CB 18.649 18.649 19.324 -0.675 RESID 209 (A): H 7.060 7.060 7.686 -0.626 RESID 210 (T): N 113.573 113.573 115.440 -1.867 RESID 210 (T): C 175.876 175.876 176.301 -0.425 RESID 210 (T): CA 59.969 59.969 60.557 -0.588 RESID 210 (T): CB 70.921 70.921 70.622 0.299 RESID 210 (T): H 8.509 8.509 8.107 0.402 RESID 211 (L): N 122.818 122.818 123.404 -0.586 RESID 211 (L): C 179.156 179.156 179.160 -0.004 RESID 211 (L): CA 57.717 57.717 58.597 -0.880 RESID 211 (L): CB 40.094 40.094 41.683 -1.589 RESID 211 (L): H 8.808 8.808 8.752 0.056 RESID 212 (E): N 117.954 117.954 119.207 -1.253 RESID 212 (E): C 179.562 179.562 178.714 0.848 RESID 212 (E): CA 59.912 59.912 59.738 0.174 RESID 212 (E): CB 28.175 28.175 29.208 -1.033 RESID 212 (E): H 8.486 8.486 8.714 -0.228 RESID 213 (E): N 120.923 120.923 120.060 0.863 RESID 213 (E): C 180.145 180.145 178.837 1.308 RESID 213 (E): CA 59.008 59.008 59.244 -0.236 RESID 213 (E): CB 28.702 28.702 29.498 -0.797 RESID 213 (E): H 7.686 7.686 7.559 0.127 RESID 214 (M): N 120.367 120.367 119.032 1.335 RESID 214 (M): C 177.479 177.479 178.496 -1.017 RESID 214 (M): CA 59.799 59.799 59.702 0.097 RESID 214 (M): CB 32.189 32.189 32.664 -0.475 RESID 214 (M): H 8.438 8.438 8.430 0.008 RESID 215 (M): N 117.265 117.265 119.332 -2.067 RESID 215 (M): C 179.727 179.727 178.198 1.529 RESID 215 (M): CA 58.940 58.940 58.529 0.411 RESID 215 (M): CB 31.807 31.807 32.105 -0.298 RESID 215 (M): H 8.680 8.680 8.410 0.270 RESID 216 (T): N 117.065 117.065 115.204 1.861 RESID 216 (T): C 176.723 176.723 177.240 -0.517 RESID 216 (T): CA 66.075 66.075 66.760 -0.685 RESID 216 (T): CB 68.120 68.120 68.688 -0.568 RESID 216 (T): H 8.238 8.238 8.010 0.228 RESID 217 (A): N 123.284 123.284 124.718 -1.434 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.435 -0.007 RESID 217 (A): CB 18.026 18.026 18.588 -0.562 RESID 217 (A): H 7.900 7.900 8.232 -0.332 RESID 218 (C): N 111.318 111.318 116.266 -4.948 RESID 218 (C): C 175.569 175.569 173.915 1.654 RESID 218 (C): CA 59.945 59.945 58.449 1.496 RESID 218 (C): CB 27.627 27.627 28.101 -0.473 RESID 218 (C): H 7.318 7.318 7.690 -0.372 RESID 219 (Q): N 122.549 122.549 121.525 1.024 RESID 219 (Q): C 176.515 176.515 176.346 0.169 RESID 219 (Q): CA 57.863 57.863 57.278 0.585 RESID 219 (Q): CB 27.685 27.685 28.929 -1.244 RESID 219 (Q): H 7.437 7.437 7.395 0.042 RESID 220 (G): N 110.115 110.115 113.356 -3.241 RESID 220 (G): C 174.546 174.546 173.828 0.718 RESID 220 (G): CA 44.931 44.931 45.403 -0.472 RESID 220 (G): H 8.555 8.555 8.657 -0.102 N HA C CA CB H RESID 3 (V): -1.036 ----- 0.098 -1.271 -2.689 -0.149 RESID 4 (Q): -1.320 ----- 1.271 -0.129 -0.740 -0.241 RESID 5 (N): 0.219 ----- 0.058 -2.702 -1.555 -0.056 RESID 6 (L): -5.051 ----- 0.502 -0.449 -1.659 -0.660 RESID 7 (Q): -1.616 ----- 0.151 0.509 -1.157 -0.863 RESID 8 (G): 2.112 ----- 0.322 -0.071 ----- 0.471 RESID 9 (Q): 1.376 ----- -0.383 -1.205 -0.476 -0.143 RESID 10 (M): -1.316 ----- -0.585 -0.125 -0.662 -0.205 RESID 11 (V): 0.448 ----- 0.105 0.406 -0.446 0.193 RESID 12 (H): 2.428 ----- ----- 2.745 1.338 1.138 RESID 13 (Q): 2.143 ----- -0.905 -0.694 0.973 -0.304 RESID 14 (A): -1.755 ----- 0.165 -0.562 -1.542 -0.104 RESID 15 (I): 0.328 ----- -2.088 0.011 -0.336 -0.208 RESID 16 (S): 1.880 ----- -0.233 -0.813 -1.187 -0.041 RESID 17 (P): ----- ----- 0.713 -0.335 -0.634 ----- RESID 18 (R): -0.781 ----- 1.360 -1.043 -1.171 0.216 RESID 19 (T): 2.156 ----- -0.915 -0.945 -0.645 0.266 RESID 20 (L): -0.294 ----- -0.235 -0.402 -1.061 -0.599 RESID 21 (N): -1.016 ----- 0.153 -0.485 -0.695 0.214 RESID 22 (A): -0.807 ----- ----- -0.725 -0.707 -0.259 RESID 23 (W): ----- ----- -2.195 -2.051 -0.514 ----- RESID 24 (V): -1.092 ----- 0.794 0.383 -0.833 0.038 RESID 25 (K): -2.966 ----- 0.172 -1.341 -1.541 0.172 RESID 26 (V): ----- ----- -0.524 -1.058 ----- ----- RESID 27 (V): 1.770 ----- 1.249 -0.720 -0.793 -0.119 RESID 28 (E): 0.977 ----- -0.781 -0.691 -0.480 0.646 RESID 29 (E): -2.256 ----- -0.460 -0.032 -0.414 -0.018 RESID 30 (K): -4.012 ----- 1.049 1.010 1.439 -0.016 RESID 31 (A): 0.281 ----- -2.665 -1.810 -1.874 0.485 RESID 32 (F): -3.307 ----- 0.166 1.692 -1.373 -0.903 RESID 33 (S): -3.302 ----- -1.174 -1.145 -0.783 -0.454 RESID 34 (P): ----- ----- 0.075 0.402 -0.993 ----- RESID 35 (E): -1.287 ----- -1.383 -0.664 -0.213 -0.361 RESID 36 (V): -2.595 ----- -0.814 -1.553 -1.048 0.212 RESID 37 (I): -0.877 ----- 0.399 0.170 -1.525 -0.104 RESID 38 (P): ----- ----- 1.132 -0.987 -1.949 ----- RESID 39 (M): -0.204 ----- -0.987 -0.060 -0.745 -0.509 RESID 40 (F): -0.132 ----- 1.515 -0.505 -1.337 -0.256 RESID 41 (S): -1.372 ----- -0.775 0.564 ----- 0.198 RESID 42 (A): -2.822 ----- 0.055 -0.293 -1.149 0.133 RESID 44 (S): -1.002 ----- 0.610 -0.204 0.206 -0.500 RESID 45 (E): 2.678 ----- 0.845 0.411 -0.787 -0.234 RESID 46 (G): 4.998 ----- 0.394 0.229 ----- 0.605 RESID 47 (A): -4.285 ----- 1.206 0.723 -0.045 -0.030 RESID 48 (T): -6.071 ----- 0.028 0.063 0.195 0.753 RESID 49 (P): ----- ----- -1.638 0.544 -1.896 ----- RESID 50 (Q): -0.849 ----- 1.129 0.538 -0.235 0.324 RESID 51 (D): 0.493 ----- -0.780 0.032 0.129 0.322 RESID 52 (L): 0.463 ----- -0.031 -0.402 -2.290 -0.275 RESID 53 (N): 0.909 ----- 0.594 -0.096 -1.633 0.222 RESID 54 (T): 2.077 ----- 0.333 -0.034 -0.963 0.361 RESID 55 (M): -0.085 ----- 0.772 1.398 -0.006 -0.041 RESID 56 (L): 0.527 ----- -0.487 -0.620 -1.283 0.531 RESID 57 (N): -2.103 ----- -1.061 -1.233 -0.490 -0.293 RESID 58 (T): -3.772 ----- -0.747 -1.896 -0.153 -0.260 RESID 59 (V): 5.640 ----- -0.755 2.293 -1.096 -0.122 RESID 60 (G): 2.720 ----- -0.804 -2.293 ----- 0.726 RESID 61 (G): 0.633 ----- -1.420 -0.837 ----- -0.057 RESID 62 (H): -3.878 ----- ----- 0.679 -0.237 0.668 RESID 63 (Q): -4.797 ----- 1.783 0.620 -0.933 0.227 RESID 64 (A): -0.559 ----- 2.014 -0.382 -1.106 0.043 RESID 65 (A): 1.158 ----- 0.041 -0.368 -0.926 0.125 RESID 66 (M): -2.547 ----- 1.074 -2.109 -2.352 -0.155 RESID 67 (Q): 2.183 ----- -0.282 -0.449 -1.467 -0.044 RESID 68 (M): 0.732 ----- 0.642 -1.060 -0.889 -0.170 RESID 69 (L): 3.386 ----- -0.346 0.545 -0.536 -0.113 RESID 70 (K): -0.795 ----- 0.283 -0.723 -1.496 -0.050 RESID 71 (E): 0.925 ----- 0.205 -0.287 -1.190 0.197 RESID 72 (T): 0.613 ----- -0.414 -0.408 -0.631 0.089 RESID 73 (I): 0.095 ----- -0.860 -0.373 -0.848 -0.327 RESID 74 (N): -0.778 ----- 0.912 -0.518 -0.764 -0.447 RESID 75 (E): 1.307 ----- 0.753 -0.300 -1.026 -0.002 RESID 76 (E): 1.652 ----- 0.828 -0.712 -2.310 -0.044 RESID 77 (A): 2.837 ----- -0.293 -0.544 -1.456 0.269 RESID 78 (A): -1.045 ----- 2.075 -0.510 -1.488 -0.237 RESID 79 (E): 1.735 ----- 0.143 -0.737 -1.693 0.097 RESID 80 (W): -0.746 ----- 1.595 0.444 -0.855 -0.349 RESID 81 (D): 1.592 ----- 0.031 -0.140 -0.984 0.020 RESID 82 (R): 1.599 ----- -0.114 0.098 -0.664 0.435 RESID 83 (L): -1.201 ----- -0.814 -1.859 -0.883 -0.215 RESID 84 (H): 2.021 ----- ----- 0.182 -3.332 -0.254 RESID 85 (P): ----- ----- 0.242 -0.013 -1.375 ----- RESID 86 (V): -0.915 ----- -0.038 -1.849 -0.367 -0.172 RESID 87 (H): 1.109 ----- ----- 0.005 -2.319 0.054 RESID 88 (A): -1.281 ----- -0.810 -0.533 -0.191 -0.190 RESID 89 (G): 0.902 ----- -1.589 -0.267 ----- 0.772 RESID 90 (P): ----- ----- 0.756 0.017 -1.225 ----- RESID 91 (I): 0.754 ----- -0.528 0.825 0.048 0.098 RESID 92 (A): 0.185 ----- -1.800 -1.066 -1.507 -0.616 RESID 93 (P): ----- ----- 0.922 -1.020 -1.238 ----- RESID 94 (G): 8.037 ----- 0.507 0.003 ----- 0.382 RESID 95 (Q): 1.326 ----- 0.423 -0.370 -2.642 -0.088 RESID 96 (M): 1.087 ----- 0.840 -0.324 -1.216 0.039 RESID 97 (R): -2.917 ----- -0.867 -1.611 -1.910 0.057 RESID 98 (E): -2.078 ----- -0.552 -1.367 -0.911 -0.069 RESID 99 (P): ----- ----- 0.757 0.080 ----- ----- RESID 100 (R): 1.383 ----- 0.040 -2.743 -2.501 1.162 RESID 101 (G): 8.665 ----- 0.019 0.446 ----- 2.372 RESID 102 (S): -0.826 ----- 0.712 -1.482 -1.411 0.564 RESID 103 (D): 0.142 ----- 1.936 -0.687 0.186 -0.145 RESID 104 (I): 7.063 ----- -3.812 1.282 -1.723 -0.095 RESID 105 (A): -5.708 ----- -0.329 -1.552 -1.558 -0.659 RESID 106 (G): -4.320 ----- -1.765 -0.818 ----- -0.368 RESID 107 (T): -1.845 ----- 1.435 -1.361 -0.880 0.161 RESID 108 (T): -8.984 ----- 0.189 -1.816 -0.753 -0.475 RESID 109 (S): -3.058 ----- 0.970 -2.866 0.790 -0.720 RESID 110 (T): -0.826 ----- 0.280 -0.995 -0.339 0.628 RESID 111 (L): -0.995 ----- -0.594 -1.375 -1.350 -0.061 RESID 112 (Q): -0.597 ----- 1.004 -0.093 -0.874 -0.538 RESID 113 (E): 1.504 ----- -1.340 -0.526 -0.666 -0.049 RESID 114 (Q): -1.398 ----- -0.540 0.187 -1.969 -0.282 RESID 115 (I): -1.676 ----- 1.373 0.269 -0.483 -0.072 RESID 116 (G): 3.313 ----- 0.411 -0.083 ----- -0.017 RESID 117 (W): 0.640 ----- 0.338 3.323 -2.842 0.456 RESID 118 (M): -1.038 ----- 0.188 0.491 0.854 0.147 RESID 119 (T): -2.435 ----- -1.201 -0.794 -0.016 0.010 RESID 120 (H): 0.745 ----- ----- -0.291 -3.170 -0.557 RESID 121 (N): -0.956 ----- -0.991 -2.667 0.024 -0.346 RESID 123 (P): ----- ----- 1.523 0.428 -0.465 ----- RESID 124 (I): 0.852 ----- 1.518 1.519 -0.802 -0.442 RESID 125 (P): ----- ----- -0.280 0.258 -2.132 ----- RESID 126 (V): -2.075 ----- -0.525 -0.517 -0.711 0.874 RESID 127 (G): -2.340 ----- -0.805 -0.474 ----- -0.779 RESID 128 (E): -0.388 ----- 0.778 -1.164 -1.051 -0.077 RESID 129 (I): 1.445 ----- -1.147 -0.151 -0.517 0.065 RESID 130 (Y): -2.278 ----- 1.153 -4.677 -1.962 -0.471 RESID 131 (K): -2.663 ----- -0.869 0.256 -1.107 0.083 RESID 132 (R): -1.587 ----- 0.420 -0.141 -1.653 -0.332 RESID 133 (W): 3.650 ----- -0.542 -0.885 -0.128 0.295 RESID 134 (I): -0.366 ----- -0.064 -0.826 -0.562 0.441 RESID 135 (I): 1.539 ----- 0.363 0.366 -1.109 0.595 RESID 136 (L): 1.994 ----- 1.818 0.314 -1.103 -0.028 RESID 137 (G): 1.520 ----- -0.593 -0.056 ----- 0.102 RESID 138 (L): 0.763 ----- 0.249 -0.260 -0.526 1.057 RESID 139 (N): 0.265 ----- 0.359 -0.267 0.004 0.236 RESID 140 (K): -0.910 ----- -0.165 0.197 -0.793 -0.058 RESID 141 (I): 0.937 ----- -0.057 -0.503 -0.854 -0.110 RESID 142 (V): -0.066 ----- 1.034 -0.803 -0.467 0.078 RESID 143 (R): 0.337 ----- -0.142 -0.533 -0.651 -0.545 RESID 144 (M): 0.460 ----- -0.474 -1.009 -1.162 0.105 RESID 145 (Y): -1.340 ----- -0.205 -1.602 -1.262 0.049 RESID 146 (S): 1.774 ----- ----- -1.872 -0.846 -0.174 RESID 147 (P): ----- ----- 1.183 -0.026 -1.106 ----- RESID 148 (T): 1.801 ----- 1.290 1.318 -1.305 0.733 RESID 149 (S): -0.694 ----- 0.329 -1.627 -0.168 -0.558 RESID 150 (I): -1.086 ----- -1.371 -2.603 -0.736 1.114 RESID 151 (L): -0.293 ----- 0.231 -0.944 -0.980 -0.512 RESID 152 (D): 0.624 ----- -0.493 0.307 0.511 -0.300 RESID 153 (I): -0.792 ----- -1.467 -1.314 -1.187 -0.188 RESID 154 (R): -2.321 ----- 0.644 -0.329 -1.138 0.226 RESID 155 (Q): 2.612 ----- 1.691 -0.372 -2.838 0.043 RESID 156 (G): 4.162 ----- -1.560 1.581 ----- 1.268 RESID 157 (P): ----- ----- -0.451 0.564 -2.440 ----- RESID 158 (K): -1.217 ----- -0.240 -1.533 -1.796 0.538 RESID 159 (E): 4.479 ----- -0.236 -0.545 0.769 -0.639 RESID 160 (P): ----- ----- 0.486 -0.188 -0.577 ----- RESID 161 (F): 3.417 ----- -0.119 0.138 -1.306 0.226 RESID 162 (R): -1.276 ----- 0.108 0.173 -0.035 0.488 RESID 163 (D): -1.583 ----- 0.131 -0.210 -1.244 -0.864 RESID 164 (Y): 2.572 ----- -1.091 -2.413 -0.768 -0.073 RESID 165 (V): 1.417 ----- -0.225 -1.052 -0.318 0.189 RESID 166 (D): -1.468 ----- -0.021 -0.272 0.174 -0.372 RESID 167 (R): -0.669 ----- 0.527 -0.043 -0.499 -0.090 RESID 168 (F): 4.324 ----- 0.075 -0.060 -0.327 0.374 RESID 169 (Y): -3.240 ----- 1.550 0.786 -1.909 -0.252 RESID 170 (K): 1.514 ----- 0.415 0.090 -0.562 -0.166 RESID 171 (T): -0.011 ----- -0.319 -0.852 -1.009 -0.221 RESID 172 (L): 1.010 ----- -0.213 -0.700 -0.332 -0.162 RESID 173 (R): -2.833 ----- 0.101 -0.454 -0.622 -0.097 RESID 174 (A): 2.505 ----- 1.114 0.927 -1.192 0.187 RESID 175 (E): -0.317 ----- ----- 1.044 -1.412 0.474 RESID 176 (Q): ----- ----- 1.485 0.582 -0.026 ----- RESID 177 (A): -4.142 ----- 2.264 1.213 -2.287 -0.212 RESID 178 (S): -0.317 ----- -1.646 -0.547 -1.210 -0.196 RESID 179 (Q): -2.116 ----- ----- -2.166 -0.064 -0.524 RESID 182 (K): ----- ----- -1.824 ----- ----- ----- RESID 183 (N): 0.915 ----- -1.592 -2.548 -0.144 0.067 RESID 184 (A): 1.907 ----- -0.915 -1.817 -0.292 0.469 RESID 185 (A): 1.178 ----- -0.732 -2.488 -0.842 0.312 RESID 186 (T): 1.339 ----- -0.872 -2.098 -0.531 0.113 RESID 187 (E): 1.779 ----- 0.520 0.388 -1.855 0.468 RESID 188 (T): -0.478 ----- 0.772 1.011 -1.622 -0.517 RESID 189 (L): -1.438 ----- -0.639 -0.611 -0.212 -0.148 RESID 190 (L): 0.044 ----- 2.620 -0.456 -0.503 -0.117 RESID 191 (V): 2.188 ----- -1.581 0.080 -0.520 -0.106 RESID 192 (Q): -2.721 ----- 0.434 -0.231 -0.723 -0.643 RESID 193 (N): 0.056 ----- 0.470 -0.692 -1.866 -0.587 RESID 194 (A): 2.316 ----- -1.308 -0.689 -1.732 -0.280 RESID 195 (N): 0.066 ----- -2.324 -0.903 -2.345 0.702 RESID 196 (P): ----- ----- 0.681 -0.073 -0.583 ----- RESID 197 (D): -0.625 ----- 0.921 0.459 -0.419 -0.876 RESID 198 (C): -2.742 ----- 0.246 2.155 -0.492 -0.550 RESID 199 (K): 1.095 ----- -0.531 0.771 -0.857 0.891 RESID 200 (T): -1.608 ----- -0.145 -0.267 -0.312 -0.057 RESID 201 (I): 1.922 ----- 0.164 -0.190 -0.609 -0.388 RESID 202 (L): -1.210 ----- 1.599 -0.620 -0.460 -0.092 RESID 203 (K): 0.022 ----- 1.384 0.973 -1.457 -0.051 RESID 204 (A): -0.477 ----- 1.221 1.196 -1.736 -0.337 RESID 205 (L): -1.471 ----- 0.657 1.834 -1.363 0.133 RESID 206 (G): -2.499 ----- -3.272 -0.220 ----- -1.058 RESID 207 (P): ----- ----- 0.493 -0.923 -1.162 ----- RESID 208 (G): 3.205 ----- 0.588 0.754 ----- 0.574 RESID 209 (A): -1.085 ----- -0.362 -0.448 -0.675 -0.626 RESID 210 (T): -1.867 ----- -0.425 -0.588 0.299 0.402 RESID 211 (L): -0.586 ----- -0.004 -0.880 -1.589 0.056 RESID 212 (E): -1.253 ----- 0.848 0.174 -1.033 -0.228 RESID 213 (E): 0.863 ----- 1.308 -0.236 -0.797 0.127 RESID 214 (M): 1.335 ----- -1.017 0.097 -0.475 0.008 RESID 215 (M): -2.067 ----- 1.529 0.411 -0.298 0.270 RESID 216 (T): 1.861 ----- -0.517 -0.685 -0.568 0.228 RESID 217 (A): -1.434 ----- 0.971 -0.007 -0.562 -0.332 RESID 218 (C): -4.948 ----- 1.654 1.496 -0.473 -0.372 RESID 219 (Q): 1.024 ----- 0.169 0.585 -1.244 0.042 RESID 220 (G): -3.241 ----- 0.718 -0.472 ----- -0.102 DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 196 Average Difference: 0.090 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 206 Average Difference: -0.041 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 214 Average Difference: 0.357 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 196 Average Difference: 0.945 +/- 0.816 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 196 Average Difference: -0.003 +/- 0.452 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.210 4.581 RESID 2 (I): C 175.063 175.063 174.696 0.367 RESID 2 (I): CA 60.065 60.065 59.830 0.235 RESID 2 (I): CB 36.867 36.867 41.162 -4.295 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.636 -0.282 RESID 3 (V): C 173.617 173.617 174.016 -0.399 RESID 3 (V): CA 58.823 58.823 60.683 -1.860 RESID 3 (V): CB 34.329 34.329 36.531 -2.202 RESID 3 (V): H 8.860 8.860 9.035 -0.175 RESID 4 (Q): N 122.481 122.481 121.466 1.015 RESID 4 (Q): C 176.888 176.888 175.475 1.413 RESID 4 (Q): CA 54.550 54.550 54.167 0.383 RESID 4 (Q): CB 29.830 29.830 30.128 -0.298 RESID 4 (Q): H 8.296 8.296 8.454 -0.158 RESID 5 (N): N 124.947 124.947 121.296 3.651 RESID 5 (N): C 177.119 177.119 177.089 0.030 RESID 5 (N): CA 50.735 50.735 53.424 -2.689 RESID 5 (N): CB 38.044 38.044 39.014 -0.971 RESID 5 (N): H 8.826 8.826 8.861 -0.035 RESID 6 (L): N 119.183 119.183 122.783 -3.600 RESID 6 (L): C 178.117 178.117 176.789 1.328 RESID 6 (L): CA 56.988 56.988 57.209 -0.221 RESID 6 (L): CB 40.486 40.486 42.023 -1.537 RESID 6 (L): H 8.105 8.105 8.555 -0.450 RESID 7 (Q): N 116.388 116.388 117.963 -1.575 RESID 7 (Q): C 176.227 176.227 176.308 -0.081 RESID 7 (Q): CA 55.791 55.791 55.476 0.315 RESID 7 (Q): CB 27.704 27.704 28.078 -0.374 RESID 7 (Q): H 7.501 7.501 7.943 -0.442 RESID 8 (G): N 108.183 108.183 107.403 0.780 RESID 8 (G): C 174.173 174.173 174.125 0.048 RESID 8 (G): CA 45.064 45.064 45.103 -0.039 RESID 8 (G): H 8.026 8.026 7.563 0.463 RESID 9 (Q): N 120.487 120.487 119.409 1.078 RESID 9 (Q): C 175.131 175.131 175.630 -0.499 RESID 9 (Q): CA 53.886 53.886 54.907 -1.020 RESID 9 (Q): CB 28.735 28.735 29.202 -0.467 RESID 9 (Q): H 7.851 7.851 8.113 -0.262 RESID 10 (M): N 121.210 121.210 122.651 -1.441 RESID 10 (M): C 175.932 175.932 176.561 -0.629 RESID 10 (M): CA 53.785 53.785 54.019 -0.234 RESID 10 (M): CB 30.347 30.347 31.095 -0.748 RESID 10 (M): H 8.400 8.400 8.589 -0.189 RESID 11 (V): N 120.416 120.416 116.916 3.500 RESID 11 (V): C 174.205 174.205 174.238 -0.033 RESID 11 (V): CA 59.235 59.235 58.256 0.979 RESID 11 (V): CB 34.596 34.596 34.789 -0.193 RESID 11 (V): H 9.040 9.040 9.005 0.035 RESID 12 (H): N 121.909 121.909 119.139 2.770 RESID 12 (H): CA 56.870 56.870 54.153 2.717 RESID 12 (H): CB 31.668 31.668 30.281 1.387 RESID 12 (H): H 8.642 8.642 8.032 0.610 RESID 13 (Q): N 126.082 126.082 123.927 2.155 RESID 13 (Q): C 173.720 173.720 174.654 -0.934 RESID 13 (Q): CA 53.626 53.626 54.179 -0.553 RESID 13 (Q): CB 31.475 31.475 30.298 1.177 RESID 13 (Q): H 7.896 7.896 8.204 -0.308 RESID 14 (A): N 125.781 125.781 127.558 -1.777 RESID 14 (A): C 178.131 178.131 177.623 0.508 RESID 14 (A): CA 51.739 51.739 52.273 -0.534 RESID 14 (A): CB 18.009 18.009 19.652 -1.643 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.279 0.598 RESID 15 (I): C 174.650 174.650 175.541 -0.891 RESID 15 (I): CA 61.603 61.603 61.688 -0.085 RESID 15 (I): CB 37.613 37.613 38.899 -1.286 RESID 15 (I): H 8.202 8.202 8.506 -0.304 RESID 16 (S): N 123.697 123.697 124.754 -1.057 RESID 16 (S): C 174.298 174.298 174.047 0.251 RESID 16 (S): CA 55.836 55.836 56.936 -1.100 RESID 16 (S): CB 63.057 63.057 62.882 0.175 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.289 0.538 RESID 17 (P): CA 64.869 64.869 65.316 -0.447 RESID 17 (P): CB 31.142 31.142 31.945 -0.803 RESID 18 (R): N 116.504 116.504 116.907 -0.403 RESID 18 (R): C 179.351 179.351 178.684 0.667 RESID 18 (R): CA 58.833 58.833 59.175 -0.342 RESID 18 (R): CB 28.926 28.926 29.228 -0.302 RESID 18 (R): H 7.897 7.897 8.655 -0.758 RESID 19 (T): N 119.908 119.908 118.273 1.635 RESID 19 (T): C 175.817 175.817 176.466 -0.649 RESID 19 (T): CA 65.762 65.762 66.877 -1.115 RESID 19 (T): CB 67.762 67.762 68.409 -0.647 RESID 19 (T): H 7.618 7.618 7.329 0.289 RESID 20 (L): N 121.346 121.346 123.139 -1.793 RESID 20 (L): C 178.591 178.591 178.348 0.243 RESID 20 (L): CA 57.830 57.830 58.324 -0.494 RESID 20 (L): CB 40.426 40.426 41.815 -1.389 RESID 20 (L): H 7.956 7.956 8.508 -0.552 RESID 21 (N): N 116.331 116.331 117.622 -1.291 RESID 21 (N): C 177.526 177.526 177.664 -0.138 RESID 21 (N): CA 55.679 55.679 55.997 -0.318 RESID 21 (N): CB 37.657 37.657 38.191 -0.534 RESID 21 (N): H 8.517 8.517 8.348 0.169 RESID 22 (A): N 122.526 122.526 123.432 -0.906 RESID 22 (A): CA 54.428 54.428 55.207 -0.779 RESID 22 (A): CB 17.409 17.409 18.137 -0.728 RESID 22 (A): H 7.702 7.702 7.957 -0.255 RESID 23 (W): C 175.906 175.906 177.996 -2.090 RESID 23 (W): CA 58.122 58.122 59.964 -1.841 RESID 23 (W): CB 29.341 29.341 29.997 -0.656 RESID 24 (V): N 118.480 118.480 119.970 -1.490 RESID 24 (V): C 178.306 178.306 177.540 0.766 RESID 24 (V): CA 66.097 66.097 64.710 1.387 RESID 24 (V): CB 30.675 30.675 31.291 -0.616 RESID 24 (V): H 8.221 8.221 8.178 0.043 RESID 25 (K): N 118.035 118.035 120.686 -2.651 RESID 25 (K): C 178.704 178.704 178.701 0.003 RESID 25 (K): CA 58.386 58.386 59.327 -0.940 RESID 25 (K): CB 30.792 30.792 32.362 -1.570 RESID 25 (K): H 7.698 7.698 7.574 0.124 RESID 26 (V): C 177.469 177.469 178.051 -0.582 RESID 26 (V): CA 65.601 65.601 66.729 -1.128 RESID 27 (V): N 120.533 120.533 119.159 1.374 RESID 27 (V): C 179.017 179.017 178.106 0.911 RESID 27 (V): CA 65.302 65.302 66.149 -0.847 RESID 27 (V): CB 29.846 29.846 30.730 -0.884 RESID 27 (V): H 7.246 7.246 7.424 -0.178 RESID 28 (E): N 119.999 119.999 118.790 1.209 RESID 28 (E): C 178.548 178.548 179.347 -0.799 RESID 28 (E): CA 58.829 58.829 59.226 -0.397 RESID 28 (E): CB 28.996 28.996 29.449 -0.453 RESID 28 (E): H 8.163 8.163 7.569 0.594 RESID 29 (E): N 116.358 116.358 118.688 -2.330 RESID 29 (E): C 178.425 178.425 178.575 -0.150 RESID 29 (E): CA 58.042 58.042 58.041 0.001 RESID 29 (E): CB 29.953 29.953 30.182 -0.229 RESID 29 (E): H 8.002 8.002 8.045 -0.043 RESID 30 (K): N 115.943 115.943 120.031 -4.088 RESID 30 (K): C 176.723 176.723 176.019 0.704 RESID 30 (K): CA 54.979 54.979 53.906 1.073 RESID 30 (K): CB 31.428 31.428 30.251 1.177 RESID 30 (K): H 8.310 8.310 8.295 0.015 RESID 31 (A): N 123.665 123.665 123.387 0.278 RESID 31 (A): C 174.015 174.015 176.747 -2.732 RESID 31 (A): CA 52.642 52.642 54.470 -1.828 RESID 31 (A): CB 16.588 16.588 18.522 -1.934 RESID 31 (A): H 7.781 7.781 7.293 0.488 RESID 32 (F): N 113.862 113.862 117.007 -3.145 RESID 32 (F): C 174.661 174.661 174.580 0.081 RESID 32 (F): CA 57.609 57.609 56.093 1.516 RESID 32 (F): CB 36.578 36.578 38.152 -1.574 RESID 32 (F): H 7.179 7.179 8.137 -0.958 RESID 33 (S): N 114.864 114.864 117.791 -2.927 RESID 33 (S): C 173.330 173.330 174.620 -1.290 RESID 33 (S): CA 56.575 56.575 56.301 0.274 RESID 33 (S): CB 62.710 62.710 64.190 -1.480 RESID 33 (S): H 7.105 7.105 7.600 -0.495 RESID 34 (P): C 178.587 178.587 178.004 0.583 RESID 34 (P): CA 65.758 65.758 65.142 0.616 RESID 34 (P): CB 30.853 30.853 31.696 -0.843 RESID 35 (E): N 116.240 116.240 117.702 -1.462 RESID 35 (E): C 177.344 177.344 178.664 -1.320 RESID 35 (E): CA 58.325 58.325 58.807 -0.482 RESID 35 (E): CB 28.896 28.896 29.001 -0.105 RESID 35 (E): H 8.506 8.506 7.837 0.669 RESID 36 (V): N 117.206 117.206 119.875 -2.669 RESID 36 (V): C 176.812 176.812 177.753 -0.941 RESID 36 (V): CA 64.643 64.643 66.101 -1.458 RESID 36 (V): CB 30.708 30.708 31.698 -0.990 RESID 36 (V): H 8.179 8.179 7.965 0.214 RESID 37 (I): N 119.576 119.576 120.451 -0.875 RESID 37 (I): C 175.364 175.364 174.954 0.410 RESID 37 (I): CA 67.294 67.294 67.123 0.171 RESID 37 (I): CB 34.031 34.031 35.555 -1.524 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.063 1.145 RESID 38 (P): CA 64.991 64.991 65.963 -0.972 RESID 38 (P): CB 29.647 29.647 31.591 -1.944 RESID 39 (M): N 116.413 116.413 116.599 -0.186 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.586 0.188 RESID 39 (M): CB 31.107 31.107 31.711 -0.604 RESID 39 (M): H 7.024 7.024 7.529 -0.505 RESID 40 (F): N 120.989 120.989 120.986 0.003 RESID 40 (F): C 178.739 178.739 177.087 1.652 RESID 40 (F): CA 61.458 61.458 61.661 -0.203 RESID 40 (F): CB 37.571 37.571 38.767 -1.196 RESID 40 (F): H 8.736 8.736 8.953 -0.217 RESID 41 (S): N 114.834 114.834 115.545 -0.711 RESID 41 (S): C 175.784 175.784 176.310 -0.526 RESID 41 (S): CA 61.979 61.979 61.312 0.667 RESID 41 (S): H 8.329 8.329 8.101 0.228 RESID 42 (A): N 122.458 122.458 124.219 -1.761 RESID 42 (A): C 180.324 180.324 180.079 0.245 RESID 42 (A): CA 54.372 54.372 54.573 -0.201 RESID 42 (A): CB 17.418 17.418 18.779 -1.361 RESID 42 (A): H 7.710 7.710 7.518 0.192 RESID 44 (S): N 109.668 109.668 110.189 -0.521 RESID 44 (S): C 174.789 174.789 173.798 0.991 RESID 44 (S): CA 57.032 57.032 57.763 -0.731 RESID 44 (S): CB 62.801 62.801 62.908 -0.107 RESID 44 (S): H 7.079 7.079 7.302 -0.223 RESID 45 (E): N 125.622 125.622 122.857 2.765 RESID 45 (E): C 178.227 178.227 177.602 0.625 RESID 45 (E): CA 57.752 57.752 57.562 0.190 RESID 45 (E): CB 28.288 28.288 29.468 -1.180 RESID 45 (E): H 7.015 7.015 7.171 -0.156 RESID 46 (G): N 115.828 115.828 112.272 3.556 RESID 46 (G): C 174.318 174.318 173.767 0.551 RESID 46 (G): CA 45.438 45.438 45.288 0.149 RESID 46 (G): H 9.212 9.212 8.574 0.638 RESID 47 (A): N 120.284 120.284 124.594 -4.310 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.988 0.711 RESID 47 (A): CB 19.291 19.291 19.337 -0.046 RESID 47 (A): H 7.416 7.416 7.447 -0.031 RESID 48 (T): N 109.449 109.449 115.819 -6.370 RESID 48 (T): C 174.625 174.625 174.515 0.110 RESID 48 (T): CA 59.499 59.499 59.638 -0.139 RESID 48 (T): CB 68.913 68.913 68.651 0.262 RESID 48 (T): H 8.718 8.718 8.055 0.663 RESID 49 (P): C 176.943 176.943 178.508 -1.565 RESID 49 (P): CA 66.751 66.751 66.253 0.498 RESID 49 (P): CB 29.736 29.736 31.569 -1.833 RESID 50 (Q): N 116.424 116.424 117.256 -0.832 RESID 50 (Q): C 178.919 178.919 177.821 1.098 RESID 50 (Q): CA 59.693 59.693 59.015 0.678 RESID 50 (Q): CB 28.084 28.084 28.069 0.015 RESID 50 (Q): H 8.342 8.342 8.056 0.286 RESID 51 (D): N 120.826 120.826 120.519 0.307 RESID 51 (D): C 178.224 178.224 179.059 -0.835 RESID 51 (D): CA 57.228 57.228 57.273 -0.045 RESID 51 (D): CB 40.617 40.617 40.416 0.201 RESID 51 (D): H 7.919 7.919 7.628 0.291 RESID 52 (L): N 120.317 120.317 119.700 0.617 RESID 52 (L): C 178.982 178.982 178.831 0.151 RESID 52 (L): CA 57.690 57.690 58.097 -0.407 RESID 52 (L): CB 39.442 39.442 41.693 -2.251 RESID 52 (L): H 8.039 8.039 8.299 -0.260 RESID 53 (N): N 118.163 118.163 117.408 0.755 RESID 53 (N): C 178.149 178.149 177.422 0.727 RESID 53 (N): CA 56.040 56.040 56.621 -0.581 RESID 53 (N): CB 36.716 36.716 38.900 -2.184 RESID 53 (N): H 8.595 8.595 8.394 0.201 RESID 54 (T): N 120.183 120.183 118.092 2.091 RESID 54 (T): C 177.093 177.093 176.559 0.534 RESID 54 (T): CA 66.747 66.747 66.852 -0.105 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.362 8.362 8.064 0.298 RESID 55 (M): N 120.374 120.374 119.316 1.058 RESID 55 (M): C 179.477 179.477 178.869 0.608 RESID 55 (M): CA 59.922 59.922 58.013 1.909 RESID 55 (M): CB 32.091 32.091 31.760 0.331 RESID 55 (M): H 7.905 7.905 7.892 0.013 RESID 56 (L): N 121.034 121.034 119.845 1.189 RESID 56 (L): C 178.977 178.977 179.603 -0.626 RESID 56 (L): CA 57.690 57.690 57.464 0.226 RESID 56 (L): CB 40.223 40.223 41.444 -1.221 RESID 56 (L): H 8.525 8.525 8.043 0.482 RESID 57 (N): N 116.447 116.447 117.762 -1.315 RESID 57 (N): C 177.102 177.102 177.872 -0.770 RESID 57 (N): CA 54.773 54.773 55.933 -1.160 RESID 57 (N): CB 37.490 37.490 38.323 -0.833 RESID 57 (N): H 8.375 8.375 8.606 -0.231 RESID 58 (T): N 111.724 111.724 115.465 -3.741 RESID 58 (T): C 174.958 174.958 175.778 -0.820 RESID 58 (T): CA 63.653 63.653 65.784 -2.131 RESID 58 (T): CB 68.986 68.986 69.295 -0.309 RESID 58 (T): H 7.483 7.483 7.782 -0.299 RESID 59 (V): N 120.153 120.153 115.312 4.841 RESID 59 (V): C 175.994 175.994 176.540 -0.546 RESID 59 (V): CA 62.564 62.564 60.479 2.085 RESID 59 (V): CB 30.523 30.523 30.978 -0.455 RESID 59 (V): H 7.307 7.307 7.606 -0.299 RESID 60 (G): N 113.309 113.309 111.025 2.284 RESID 60 (G): C 174.472 174.472 175.213 -0.741 RESID 60 (G): CA 44.892 44.892 47.284 -2.392 RESID 60 (G): H 8.197 8.197 7.491 0.706 RESID 61 (G): N 108.981 108.981 107.937 1.044 RESID 61 (G): C 173.931 173.931 175.337 -1.406 RESID 61 (G): CA 44.938 44.938 45.854 -0.916 RESID 61 (G): H 8.205 8.205 8.260 -0.055 RESID 62 (H): N 119.423 119.423 123.233 -3.810 RESID 62 (H): CA 55.375 55.375 55.615 -0.240 RESID 62 (H): CB 28.338 28.338 27.896 0.442 RESID 62 (H): H 8.249 8.249 7.612 0.637 RESID 63 (Q): N 120.112 120.112 124.243 -4.131 RESID 63 (Q): C 178.619 178.619 176.954 1.665 RESID 63 (Q): CA 60.016 60.016 59.274 0.742 RESID 63 (Q): CB 27.470 27.470 28.616 -1.146 RESID 63 (Q): H 8.312 8.312 7.977 0.335 RESID 64 (A): N 122.070 122.070 123.537 -1.467 RESID 64 (A): C 180.645 180.645 179.042 1.603 RESID 64 (A): CA 54.363 54.363 54.552 -0.189 RESID 64 (A): CB 16.830 16.830 17.940 -1.110 RESID 64 (A): H 8.646 8.646 8.458 0.188 RESID 65 (A): N 122.101 122.101 120.496 1.605 RESID 65 (A): C 179.165 179.165 178.927 0.238 RESID 65 (A): CA 54.323 54.323 54.786 -0.463 RESID 65 (A): CB 17.403 17.403 18.372 -0.969 RESID 65 (A): H 7.938 7.938 8.003 -0.065 RESID 66 (M): N 115.922 115.922 118.956 -3.034 RESID 66 (M): C 179.437 179.437 178.057 1.380 RESID 66 (M): CA 56.210 56.210 59.038 -2.828 RESID 66 (M): CB 29.680 29.680 32.604 -2.924 RESID 66 (M): H 8.328 8.328 8.511 -0.183 RESID 67 (Q): N 120.598 120.598 119.304 1.294 RESID 67 (Q): C 178.374 178.374 178.205 0.169 RESID 67 (Q): CA 58.420 58.420 59.149 -0.729 RESID 67 (Q): CB 26.882 26.882 28.776 -1.894 RESID 67 (Q): H 8.174 8.174 8.217 -0.043 RESID 68 (M): N 119.693 119.693 118.255 1.438 RESID 68 (M): C 179.669 179.669 179.024 0.645 RESID 68 (M): CA 58.406 58.406 57.768 0.638 RESID 68 (M): CB 31.717 31.717 32.076 -0.359 RESID 68 (M): H 7.557 7.557 7.722 -0.165 RESID 69 (L): N 123.248 123.248 119.987 3.261 RESID 69 (L): C 178.454 178.454 178.919 -0.465 RESID 69 (L): CA 58.521 58.521 58.027 0.494 RESID 69 (L): CB 40.712 40.712 41.173 -0.461 RESID 69 (L): H 8.287 8.287 8.476 -0.189 RESID 70 (K): N 119.528 119.528 120.416 -0.888 RESID 70 (K): C 178.891 178.891 178.699 0.192 RESID 70 (K): CA 59.369 59.369 60.352 -0.983 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.306 8.306 8.390 -0.084 RESID 71 (E): N 119.059 119.059 117.946 1.113 RESID 71 (E): C 179.464 179.464 179.329 0.135 RESID 71 (E): CA 59.103 59.103 59.383 -0.280 RESID 71 (E): CB 28.395 28.395 29.552 -1.157 RESID 71 (E): H 8.163 8.163 7.958 0.205 RESID 72 (T): N 117.976 117.976 117.124 0.852 RESID 72 (T): C 175.916 175.916 176.293 -0.377 RESID 72 (T): CA 66.907 66.907 67.007 -0.100 RESID 72 (T): CB 68.163 68.163 68.473 -0.310 RESID 72 (T): H 7.794 7.794 7.749 0.045 RESID 73 (I): N 122.293 122.293 121.512 0.781 RESID 73 (I): C 176.844 176.844 177.468 -0.624 RESID 73 (I): CA 65.347 65.347 64.986 0.361 RESID 73 (I): CB 37.020 37.020 37.919 -0.899 RESID 73 (I): H 8.260 8.260 8.527 -0.267 RESID 74 (N): N 116.956 116.956 117.727 -0.771 RESID 74 (N): C 178.642 178.642 177.519 1.123 RESID 74 (N): CA 55.588 55.588 56.538 -0.950 RESID 74 (N): CB 37.023 37.023 38.436 -1.413 RESID 74 (N): H 8.165 8.165 8.510 -0.345 RESID 75 (E): N 122.128 122.128 120.143 1.985 RESID 75 (E): C 179.549 179.549 178.907 0.642 RESID 75 (E): CA 58.896 58.896 59.199 -0.303 RESID 75 (E): CB 28.408 28.408 29.291 -0.883 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 119.270 1.587 RESID 76 (E): C 179.419 179.419 178.566 0.853 RESID 76 (E): CA 57.647 57.647 58.341 -0.694 RESID 76 (E): CB 26.078 26.078 28.378 -2.300 RESID 76 (E): H 8.090 8.090 8.128 -0.038 RESID 77 (A): N 124.318 124.318 121.293 3.025 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.437 54.437 54.858 -0.421 RESID 77 (A): CB 16.640 16.640 17.974 -1.334 RESID 77 (A): H 8.246 8.246 7.935 0.311 RESID 78 (A): N 119.667 119.667 120.463 -0.796 RESID 78 (A): C 181.374 181.374 179.228 2.146 RESID 78 (A): CA 54.261 54.261 55.042 -0.781 RESID 78 (A): CB 16.777 16.777 18.207 -1.430 RESID 78 (A): H 7.439 7.439 7.689 -0.250 RESID 79 (E): N 121.472 121.472 119.723 1.749 RESID 79 (E): C 178.435 178.435 178.285 0.150 RESID 79 (E): CA 58.099 58.099 58.840 -0.741 RESID 79 (E): CB 28.086 28.086 29.791 -1.705 RESID 79 (E): H 7.696 7.696 7.595 0.101 RESID 80 (W): N 121.572 121.572 121.942 -0.370 RESID 80 (W): C 179.617 179.617 178.077 1.540 RESID 80 (W): CA 61.361 61.361 60.589 0.772 RESID 80 (W): CB 28.839 28.839 29.601 -0.762 RESID 80 (W): H 8.413 8.413 8.682 -0.269 RESID 81 (D): N 120.002 120.002 119.007 0.995 RESID 81 (D): C 178.558 178.558 178.405 0.153 RESID 81 (D): CA 57.136 57.136 56.879 0.257 RESID 81 (D): CB 38.951 38.951 40.429 -1.478 RESID 81 (D): H 8.161 8.161 8.119 0.042 RESID 82 (R): N 121.010 121.010 118.495 2.515 RESID 82 (R): C 178.218 178.218 178.519 -0.301 RESID 82 (R): CA 58.773 58.773 58.601 0.172 RESID 82 (R): CB 29.605 29.605 30.274 -0.669 RESID 82 (R): H 7.766 7.766 7.397 0.369 RESID 83 (L): N 117.107 117.107 117.373 -0.266 RESID 83 (L): C 176.303 176.303 176.825 -0.522 RESID 83 (L): CA 54.728 54.728 56.486 -1.758 RESID 83 (L): CB 41.570 41.570 42.518 -0.948 RESID 83 (L): H 7.525 7.525 7.744 -0.219 RESID 84 (H): N 117.358 117.358 115.524 1.834 RESID 84 (H): CA 52.667 52.667 52.688 -0.021 RESID 84 (H): CB 26.492 26.492 28.702 -2.210 RESID 84 (H): H 7.603 7.603 7.850 -0.247 RESID 85 (P): C 177.121 177.121 176.627 0.494 RESID 85 (P): CA 62.693 62.693 62.493 0.200 RESID 85 (P): CB 30.970 30.970 32.297 -1.327 RESID 86 (V): N 121.059 121.059 123.251 -2.192 RESID 86 (V): C 176.303 176.303 175.526 0.777 RESID 86 (V): CA 61.702 61.702 63.197 -1.496 RESID 86 (V): CB 31.957 31.957 32.284 -0.327 RESID 86 (V): H 8.126 8.126 8.279 -0.153 RESID 87 (H): N 125.415 125.415 125.781 -0.366 RESID 87 (H): CA 55.425 55.425 55.093 0.332 RESID 87 (H): CB 29.192 29.192 30.623 -1.431 RESID 87 (H): H 8.746 8.746 8.515 0.231 RESID 88 (A): N 127.648 127.648 128.376 -0.728 RESID 88 (A): C 177.480 177.480 177.875 -0.395 RESID 88 (A): CA 51.855 51.855 52.568 -0.713 RESID 88 (A): CB 18.400 18.400 19.488 -1.088 RESID 88 (A): H 8.377 8.377 8.461 -0.084 RESID 89 (G): N 109.302 109.302 109.342 -0.040 RESID 89 (G): C 171.236 171.236 172.934 -1.698 RESID 89 (G): CA 43.948 43.948 44.031 -0.083 RESID 89 (G): H 7.929 7.929 8.252 -0.323 RESID 90 (P): C 176.953 176.953 176.368 0.585 RESID 90 (P): CA 62.511 62.511 62.450 0.062 RESID 90 (P): CB 31.228 31.228 32.421 -1.193 RESID 91 (I): N 122.181 122.181 122.100 0.081 RESID 91 (I): C 175.776 175.776 176.126 -0.350 RESID 91 (I): CA 59.711 59.711 59.765 -0.054 RESID 91 (I): CB 37.679 37.679 37.865 -0.186 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.612 0.134 RESID 92 (A): C 175.049 175.049 176.950 -1.901 RESID 92 (A): CA 50.054 50.054 50.927 -0.873 RESID 92 (A): CB 17.059 17.059 18.506 -1.447 RESID 92 (A): H 8.260 8.260 8.364 -0.104 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.458 -0.878 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.680 8.595 RESID 94 (G): C 174.269 174.269 173.957 0.312 RESID 94 (G): CA 44.895 44.895 44.942 -0.047 RESID 94 (G): H 8.610 8.610 8.132 0.478 RESID 95 (Q): N 120.052 120.052 118.548 1.504 RESID 95 (Q): C 175.195 175.195 175.121 0.074 RESID 95 (Q): CA 54.175 54.175 54.375 -0.200 RESID 95 (Q): CB 28.925 28.925 31.511 -2.586 RESID 95 (Q): H 7.785 7.785 7.892 -0.107 RESID 96 (M): N 121.572 121.572 120.382 1.190 RESID 96 (M): C 176.072 176.072 175.390 0.682 RESID 96 (M): CA 54.297 54.297 54.017 0.280 RESID 96 (M): CB 33.491 33.491 34.903 -1.412 RESID 96 (M): H 8.414 8.414 8.400 0.014 RESID 97 (R): N 123.907 123.907 126.131 -2.224 RESID 97 (R): C 174.875 174.875 175.541 -0.666 RESID 97 (R): CA 54.851 54.851 56.435 -1.584 RESID 97 (R): CB 29.102 29.102 30.796 -1.694 RESID 97 (R): H 8.664 8.664 8.474 0.190 RESID 98 (E): N 123.482 123.482 124.100 -0.618 RESID 98 (E): C 174.698 174.698 175.780 -1.082 RESID 98 (E): CA 53.830 53.830 55.254 -1.424 RESID 98 (E): CB 28.870 28.870 29.810 -0.940 RESID 98 (E): H 8.642 8.642 8.852 -0.210 RESID 99 (P): C 177.311 177.311 176.131 1.180 RESID 99 (P): CA 62.255 62.255 61.977 0.278 RESID 100 (R): N 122.208 122.208 121.399 0.809 RESID 100 (R): C 178.541 178.541 178.289 0.252 RESID 100 (R): CA 52.801 52.801 54.921 -2.120 RESID 100 (R): CB 29.642 29.642 32.667 -3.025 RESID 100 (R): H 9.697 9.697 8.657 1.040 RESID 101 (G): N 117.170 117.170 108.743 8.427 RESID 101 (G): C 176.082 176.082 176.036 0.046 RESID 101 (G): CA 48.020 48.020 47.513 0.507 RESID 101 (G): H 11.573 11.573 9.296 2.277 RESID 102 (S): N 115.094 115.094 115.581 -0.487 RESID 102 (S): C 176.937 176.937 175.907 1.030 RESID 102 (S): CA 60.434 60.434 61.261 -0.827 RESID 102 (S): CB 61.273 61.273 62.202 -0.929 RESID 102 (S): H 9.196 9.196 8.420 0.776 RESID 103 (D): N 123.328 123.328 123.744 -0.416 RESID 103 (D): C 179.792 179.792 178.101 1.691 RESID 103 (D): CA 56.436 56.436 57.097 -0.661 RESID 103 (D): CB 40.620 40.620 40.379 0.241 RESID 103 (D): H 7.310 7.310 7.338 -0.028 RESID 104 (I): N 126.102 126.102 119.024 7.078 RESID 104 (I): C 172.720 172.720 176.508 -3.788 RESID 104 (I): CA 65.307 65.307 63.998 1.309 RESID 104 (I): CB 35.733 35.733 37.421 -1.688 RESID 104 (I): H 7.372 7.372 7.432 -0.060 RESID 105 (A): N 112.554 112.554 118.243 -5.689 RESID 105 (A): C 177.247 177.247 177.567 -0.320 RESID 105 (A): CA 50.100 50.100 51.631 -1.531 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.541 -0.637 RESID 106 (G): N 102.538 102.538 106.741 -4.203 RESID 106 (G): C 173.806 173.806 175.459 -1.653 RESID 106 (G): CA 44.927 44.927 45.835 -0.908 RESID 106 (G): H 6.898 6.898 7.337 -0.439 RESID 107 (T): N 113.544 113.544 115.408 -1.864 RESID 107 (T): C 177.016 177.016 175.824 1.192 RESID 107 (T): CA 63.516 63.516 65.189 -1.673 RESID 107 (T): CB 68.163 68.163 68.884 -0.721 RESID 107 (T): H 8.163 8.163 7.834 0.329 RESID 108 (T): N 106.573 106.573 111.861 -5.288 RESID 108 (T): C 173.268 173.268 174.099 -0.831 RESID 108 (T): CA 60.605 60.605 61.599 -0.994 RESID 108 (T): CB 68.841 68.841 69.849 -1.008 RESID 108 (T): H 7.075 7.075 7.623 -0.548 RESID 109 (S): N 112.536 112.536 117.087 -4.551 RESID 109 (S): C 174.094 174.094 173.488 0.606 RESID 109 (S): CA 53.701 53.701 56.733 -3.032 RESID 109 (S): CB 65.895 65.895 65.055 0.840 RESID 109 (S): H 7.060 7.060 7.800 -0.740 RESID 110 (T): N 113.004 113.004 114.696 -1.692 RESID 110 (T): C 175.876 175.876 175.544 0.332 RESID 110 (T): CA 59.162 59.162 60.598 -1.436 RESID 110 (T): CB 70.769 70.769 70.208 0.561 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.967 122.967 123.096 -0.129 RESID 111 (L): C 178.174 178.174 178.208 -0.034 RESID 111 (L): CA 56.860 56.860 57.919 -1.059 RESID 111 (L): CB 39.984 39.984 41.200 -1.216 RESID 111 (L): H 8.741 8.741 8.522 0.219 RESID 112 (Q): N 116.024 116.024 116.636 -0.612 RESID 112 (Q): C 179.694 179.694 178.789 0.905 RESID 112 (Q): CA 59.104 59.104 59.176 -0.072 RESID 112 (Q): CB 26.831 26.831 27.741 -0.910 RESID 112 (Q): H 8.081 8.081 8.710 -0.629 RESID 113 (E): N 121.141 121.141 119.677 1.464 RESID 113 (E): C 177.759 177.759 179.043 -1.284 RESID 113 (E): CA 58.358 58.358 59.298 -0.940 RESID 113 (E): CB 28.283 28.283 29.076 -0.793 RESID 113 (E): H 7.593 7.593 7.668 -0.075 RESID 114 (Q): N 118.198 118.198 119.383 -1.185 RESID 114 (Q): C 178.242 178.242 178.658 -0.416 RESID 114 (Q): CA 59.583 59.583 59.465 0.118 RESID 114 (Q): CB 26.944 26.944 28.946 -2.002 RESID 114 (Q): H 7.933 7.933 8.176 -0.243 RESID 115 (I): N 118.448 118.448 120.047 -1.599 RESID 115 (I): C 179.560 179.560 178.169 1.391 RESID 115 (I): CA 65.155 65.155 64.963 0.192 RESID 115 (I): CB 37.279 37.279 37.737 -0.459 RESID 115 (I): H 8.568 8.568 8.650 -0.082 RESID 116 (G): N 111.302 111.302 108.230 3.072 RESID 116 (G): C 176.050 176.050 175.595 0.455 RESID 116 (G): CA 46.771 46.771 46.825 -0.054 RESID 116 (G): H 8.091 8.091 8.126 -0.035 RESID 117 (W): N 121.876 121.876 121.040 0.836 RESID 117 (W): C 178.942 178.942 178.210 0.732 RESID 117 (W): CA 61.621 61.621 58.720 2.901 RESID 117 (W): CB 26.857 26.857 29.508 -2.651 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.081 -1.553 RESID 118 (M): C 177.384 177.384 177.451 -0.067 RESID 118 (M): CA 59.275 59.275 57.722 1.553 RESID 118 (M): CB 33.959 33.959 32.363 1.596 RESID 118 (M): H 8.442 8.442 8.296 0.146 RESID 119 (T): N 105.036 105.036 113.330 -8.294 RESID 119 (T): C 173.698 173.698 174.647 -0.949 RESID 119 (T): CA 60.667 60.667 61.241 -0.574 RESID 119 (T): CB 69.513 69.513 69.211 0.302 RESID 119 (T): H 7.840 7.840 7.850 -0.010 RESID 120 (H): N 123.828 123.828 121.546 2.282 RESID 120 (H): CA 56.865 56.865 56.959 -0.094 RESID 120 (H): CB 28.064 28.064 31.048 -2.984 RESID 120 (H): H 7.160 7.160 7.751 -0.591 RESID 121 (N): N 119.862 119.862 120.553 -0.691 RESID 121 (N): C 172.676 172.676 173.962 -1.286 RESID 121 (N): CA 48.832 48.832 51.245 -2.413 RESID 121 (N): CB 39.097 39.097 38.422 0.675 RESID 121 (N): H 7.310 7.310 7.775 -0.465 RESID 123 (P): C 177.534 177.534 176.318 1.216 RESID 123 (P): CA 63.741 63.741 63.253 0.488 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.234 0.691 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.174 0.556 RESID 124 (I): CB 37.233 37.233 38.370 -1.137 RESID 124 (I): H 8.174 8.174 8.566 -0.392 RESID 125 (P): C 176.868 176.868 177.369 -0.501 RESID 125 (P): CA 62.385 62.385 62.028 0.357 RESID 125 (P): CB 27.782 27.782 29.772 -1.990 RESID 126 (V): N 116.272 116.272 118.847 -2.575 RESID 126 (V): C 176.584 176.584 177.227 -0.643 RESID 126 (V): CA 65.369 65.369 65.789 -0.420 RESID 126 (V): CB 29.835 29.835 30.750 -0.915 RESID 126 (V): H 8.968 8.968 8.031 0.937 RESID 127 (G): N 106.453 106.453 108.348 -1.895 RESID 127 (G): C 174.703 174.703 175.790 -1.087 RESID 127 (G): CA 46.759 46.759 47.275 -0.516 RESID 127 (G): H 7.649 7.649 8.563 -0.914 RESID 128 (E): N 121.659 121.659 121.891 -0.232 RESID 128 (E): C 179.564 179.564 178.797 0.767 RESID 128 (E): CA 57.803 57.803 59.184 -1.381 RESID 128 (E): CB 28.427 28.427 29.408 -0.981 RESID 128 (E): H 7.491 7.491 7.468 0.023 RESID 129 (I): N 121.519 121.519 119.948 1.571 RESID 129 (I): C 176.160 176.160 177.527 -1.367 RESID 129 (I): CA 64.796 64.796 63.288 1.508 RESID 129 (I): CB 37.048 37.048 36.471 0.577 RESID 129 (I): H 7.994 7.994 8.051 -0.057 RESID 130 (Y): N 117.160 117.160 120.096 -2.936 RESID 130 (Y): C 178.253 178.253 177.346 0.907 RESID 130 (Y): CA 55.169 55.169 60.269 -5.100 RESID 130 (Y): CB 35.832 35.832 37.784 -1.952 RESID 130 (Y): H 7.161 7.161 7.701 -0.540 RESID 131 (K): N 116.788 116.788 119.282 -2.494 RESID 131 (K): C 177.725 177.725 178.914 -1.189 RESID 131 (K): CA 59.987 59.987 59.735 0.252 RESID 131 (K): CB 31.065 31.065 32.126 -1.061 RESID 131 (K): H 7.892 7.892 7.788 0.104 RESID 132 (R): N 118.026 118.026 118.901 -0.875 RESID 132 (R): C 179.174 179.174 178.968 0.206 RESID 132 (R): CA 59.443 59.443 59.518 -0.075 RESID 132 (R): CB 28.352 28.352 29.766 -1.414 RESID 132 (R): H 7.443 7.443 7.830 -0.387 RESID 133 (W): N 122.221 122.221 119.473 2.748 RESID 133 (W): C 178.412 178.412 178.954 -0.542 RESID 133 (W): CA 57.964 57.964 58.996 -1.032 RESID 133 (W): CB 28.473 28.473 28.318 0.155 RESID 133 (W): H 7.838 7.838 7.595 0.243 RESID 134 (I): N 119.651 119.651 120.013 -0.362 RESID 134 (I): C 178.206 178.206 178.275 -0.069 RESID 134 (I): CA 64.967 64.967 65.796 -0.829 RESID 134 (I): CB 36.899 36.899 37.469 -0.570 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.215 1.348 RESID 135 (I): C 178.458 178.458 178.069 0.389 RESID 135 (I): CA 65.746 65.746 65.536 0.210 RESID 135 (I): CB 36.587 36.587 37.650 -1.062 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.271 2.639 RESID 136 (L): C 180.667 180.667 179.263 1.404 RESID 136 (L): CA 58.362 58.362 58.768 -0.406 RESID 136 (L): CB 40.278 40.278 41.127 -0.849 RESID 136 (L): H 8.195 8.195 8.264 -0.069 RESID 137 (G): N 108.300 108.300 107.314 0.986 RESID 137 (G): C 175.559 175.559 176.273 -0.714 RESID 137 (G): CA 47.114 47.114 47.091 0.023 RESID 137 (G): H 8.104 8.104 8.082 0.022 RESID 138 (L): N 123.101 123.101 123.381 -0.280 RESID 138 (L): C 178.850 178.850 178.449 0.401 RESID 138 (L): CA 57.568 57.568 57.021 0.547 RESID 138 (L): CB 40.986 40.986 40.947 0.039 RESID 138 (L): H 9.333 9.333 8.280 1.053 RESID 139 (N): N 117.852 117.852 117.996 -0.144 RESID 139 (N): C 177.742 177.742 177.632 0.110 RESID 139 (N): CA 56.533 56.533 56.448 0.085 RESID 139 (N): CB 38.540 38.540 38.182 0.358 RESID 139 (N): H 8.600 8.600 8.326 0.274 RESID 140 (K): N 119.693 119.693 120.533 -0.840 RESID 140 (K): C 178.941 178.941 179.091 -0.150 RESID 140 (K): CA 59.532 59.532 59.381 0.151 RESID 140 (K): CB 31.590 31.590 32.361 -0.771 RESID 140 (K): H 7.498 7.498 7.536 -0.038 RESID 141 (I): N 120.496 120.496 119.671 0.825 RESID 141 (I): C 178.242 178.242 177.784 0.458 RESID 141 (I): CA 64.715 64.715 65.255 -0.540 RESID 141 (I): CB 37.361 37.361 38.063 -0.702 RESID 141 (I): H 7.830 7.830 7.871 -0.041 RESID 142 (V): N 118.907 118.907 119.406 -0.499 RESID 142 (V): C 178.837 178.837 177.875 0.962 RESID 142 (V): CA 65.073 65.073 65.747 -0.674 RESID 142 (V): CB 30.815 30.815 31.502 -0.686 RESID 142 (V): H 8.405 8.405 8.211 0.194 RESID 143 (R): N 118.053 118.053 120.174 -2.121 RESID 143 (R): C 177.905 177.905 177.926 -0.021 RESID 143 (R): CA 57.985 57.985 58.003 -0.018 RESID 143 (R): CB 29.022 29.022 30.206 -1.184 RESID 143 (R): H 7.497 7.497 8.073 -0.576 RESID 144 (M): N 117.938 117.938 119.495 -1.557 RESID 144 (M): C 177.038 177.038 176.501 0.537 RESID 144 (M): CA 57.002 57.002 55.692 1.310 RESID 144 (M): CB 31.937 31.937 33.099 -1.162 RESID 144 (M): H 7.794 7.794 7.745 0.049 RESID 145 (Y): N 117.996 117.996 113.281 4.715 RESID 145 (Y): C 175.823 175.823 174.744 1.079 RESID 145 (Y): CA 58.392 58.392 58.627 -0.235 RESID 145 (Y): CB 38.055 38.055 35.342 2.713 RESID 145 (Y): H 7.957 7.957 8.092 -0.135 RESID 146 (S): N 117.703 117.703 114.548 3.155 RESID 146 (S): CA 55.843 55.843 56.668 -0.825 RESID 146 (S): CB 62.819 62.819 64.262 -1.443 RESID 146 (S): H 7.816 7.816 7.723 0.093 RESID 147 (P): C 177.307 177.307 176.038 1.269 RESID 147 (P): CA 62.982 62.982 62.666 0.316 RESID 147 (P): CB 31.105 31.105 32.620 -1.515 RESID 148 (T): N 114.189 114.189 113.650 0.539 RESID 148 (T): C 174.384 174.384 173.090 1.294 RESID 148 (T): CA 61.754 61.754 61.548 0.206 RESID 148 (T): CB 69.126 69.126 70.316 -1.190 RESID 148 (T): H 8.243 8.243 7.971 0.272 RESID 149 (S): N 118.039 118.039 115.146 2.893 RESID 149 (S): C 176.049 176.049 173.932 2.117 RESID 149 (S): CA 57.084 57.084 57.433 -0.349 RESID 149 (S): CB 63.773 63.773 64.960 -1.187 RESID 149 (S): H 8.209 8.209 8.290 -0.081 RESID 150 (I): N 123.218 123.218 119.915 3.303 RESID 150 (I): C 175.838 175.838 175.921 -0.083 RESID 150 (I): CA 61.409 61.409 62.301 -0.892 RESID 150 (I): CB 37.304 37.304 37.218 0.086 RESID 150 (I): H 8.462 8.462 8.525 -0.063 RESID 151 (L): N 120.025 120.025 120.644 -0.619 RESID 151 (L): C 177.716 177.716 177.323 0.393 RESID 151 (L): CA 56.064 56.064 57.261 -1.197 RESID 151 (L): CB 40.557 40.557 41.644 -1.087 RESID 151 (L): H 7.571 7.571 8.112 -0.541 RESID 152 (D): N 116.908 116.908 116.608 0.300 RESID 152 (D): C 175.895 175.895 175.833 0.062 RESID 152 (D): CA 53.746 53.746 53.325 0.421 RESID 152 (D): CB 41.286 41.286 41.281 0.006 RESID 152 (D): H 7.630 7.630 8.286 -0.656 RESID 153 (I): N 122.319 122.319 123.335 -1.016 RESID 153 (I): C 173.853 173.853 174.875 -1.022 RESID 153 (I): CA 59.638 59.638 61.106 -1.468 RESID 153 (I): CB 34.747 34.747 36.433 -1.686 RESID 153 (I): H 7.403 7.403 7.385 0.018 RESID 154 (R): N 124.387 124.387 126.851 -2.464 RESID 154 (R): C 175.827 175.827 175.113 0.714 RESID 154 (R): CA 53.765 53.765 53.837 -0.072 RESID 154 (R): CB 31.680 31.680 32.730 -1.050 RESID 154 (R): H 8.139 8.139 7.860 0.279 RESID 155 (Q): N 127.249 127.249 125.688 1.561 RESID 155 (Q): C 177.138 177.138 176.246 0.892 RESID 155 (Q): CA 55.402 55.402 56.225 -0.823 RESID 155 (Q): CB 26.369 26.369 29.049 -2.679 RESID 155 (Q): H 7.672 7.672 7.688 -0.016 RESID 156 (G): N 116.938 116.938 113.575 3.363 RESID 156 (G): C 173.487 173.487 174.885 -1.398 RESID 156 (G): CA 44.636 44.636 43.380 1.256 RESID 156 (G): H 9.758 9.758 8.930 0.828 RESID 157 (P): C 177.032 177.032 177.492 -0.460 RESID 157 (P): CA 65.230 65.230 64.695 0.535 RESID 157 (P): CB 29.734 29.734 32.173 -2.439 RESID 158 (K): N 115.461 115.461 117.025 -1.564 RESID 158 (K): C 175.647 175.647 175.825 -0.178 RESID 158 (K): CA 53.583 53.583 55.268 -1.685 RESID 158 (K): CB 31.253 31.253 33.154 -1.901 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.531 4.564 RESID 159 (E): C 174.613 174.613 174.872 -0.259 RESID 159 (E): CA 53.043 53.043 53.692 -0.649 RESID 159 (E): CB 30.960 30.960 30.326 0.634 RESID 159 (E): H 6.953 6.953 7.576 -0.623 RESID 160 (P): C 177.565 177.565 176.975 0.590 RESID 160 (P): CA 62.981 62.981 63.213 -0.232 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.531 3.756 RESID 161 (F): C 176.802 176.802 177.120 -0.318 RESID 161 (F): CA 62.535 62.535 61.801 0.734 RESID 161 (F): CB 38.448 38.448 39.814 -1.366 RESID 161 (F): H 9.394 9.394 9.114 0.280 RESID 162 (R): N 116.012 116.012 117.359 -1.347 RESID 162 (R): C 177.306 177.306 177.281 0.025 RESID 162 (R): CA 59.309 59.309 59.079 0.230 RESID 162 (R): CB 28.973 28.973 29.015 -0.042 RESID 162 (R): H 8.971 8.971 8.315 0.656 RESID 163 (D): N 119.311 119.311 120.587 -1.276 RESID 163 (D): C 178.200 178.200 177.592 0.608 RESID 163 (D): CA 56.674 56.674 56.648 0.026 RESID 163 (D): CB 39.404 39.404 40.871 -1.467 RESID 163 (D): H 6.904 6.904 7.752 -0.848 RESID 164 (Y): N 124.751 124.751 121.818 2.933 RESID 164 (Y): C 175.827 175.827 177.619 -1.792 RESID 164 (Y): CA 59.022 59.022 60.880 -1.858 RESID 164 (Y): CB 37.334 37.334 38.216 -0.882 RESID 164 (Y): H 7.530 7.530 7.611 -0.081 RESID 165 (V): N 120.451 120.451 118.975 1.476 RESID 165 (V): C 177.809 177.809 177.874 -0.065 RESID 165 (V): CA 65.890 65.890 66.813 -0.923 RESID 165 (V): CB 30.516 30.516 31.057 -0.541 RESID 165 (V): H 8.199 8.199 8.013 0.186 RESID 166 (D): N 117.911 117.911 119.648 -1.737 RESID 166 (D): C 178.810 178.810 178.756 0.054 RESID 166 (D): CA 57.211 57.211 57.408 -0.197 RESID 166 (D): CB 40.419 40.419 40.109 0.310 RESID 166 (D): H 7.436 7.436 7.791 -0.355 RESID 167 (R): N 119.417 119.417 120.317 -0.900 RESID 167 (R): C 178.956 178.956 178.314 0.642 RESID 167 (R): CA 59.500 59.500 58.785 0.715 RESID 167 (R): CB 29.748 29.748 29.835 -0.087 RESID 167 (R): H 7.846 7.846 7.967 -0.121 RESID 168 (F): N 124.802 124.802 120.640 4.162 RESID 168 (F): C 177.173 177.173 177.123 0.050 RESID 168 (F): CA 61.738 61.738 62.143 -0.405 RESID 168 (F): CB 38.397 38.397 38.806 -0.409 RESID 168 (F): H 8.937 8.937 8.533 0.404 RESID 169 (Y): N 116.773 116.773 120.119 -3.346 RESID 169 (Y): C 178.933 178.933 177.482 1.451 RESID 169 (Y): CA 62.795 62.795 62.059 0.736 RESID 169 (Y): CB 36.463 36.463 38.500 -2.037 RESID 169 (Y): H 8.588 8.588 8.812 -0.224 RESID 170 (K): N 121.137 121.137 119.527 1.610 RESID 170 (K): C 179.460 179.460 178.996 0.464 RESID 170 (K): CA 59.469 59.469 59.995 -0.526 RESID 170 (K): CB 31.416 31.416 32.300 -0.884 RESID 170 (K): H 8.188 8.188 8.391 -0.203 RESID 171 (T): N 117.164 117.164 116.828 0.336 RESID 171 (T): C 175.757 175.757 176.345 -0.588 RESID 171 (T): CA 65.985 65.985 66.163 -0.178 RESID 171 (T): CB 67.866 67.866 68.814 -0.948 RESID 171 (T): H 7.593 7.593 7.868 -0.275 RESID 172 (L): N 122.652 122.652 121.790 0.862 RESID 172 (L): C 178.272 178.272 178.048 0.224 RESID 172 (L): CA 57.093 57.093 57.734 -0.641 RESID 172 (L): CB 41.061 41.061 41.593 -0.532 RESID 172 (L): H 7.822 7.822 7.974 -0.152 RESID 173 (R): N 116.836 116.836 119.097 -2.261 RESID 173 (R): C 177.861 177.861 177.883 -0.022 RESID 173 (R): CA 57.454 57.454 57.952 -0.498 RESID 173 (R): CB 28.836 28.836 29.486 -0.650 RESID 173 (R): H 7.868 7.868 7.915 -0.047 RESID 174 (A): N 122.072 122.072 120.299 1.773 RESID 174 (A): C 178.754 178.754 177.293 1.461 RESID 174 (A): CA 53.140 53.140 52.212 0.928 RESID 174 (A): CB 17.696 17.696 18.926 -1.230 RESID 174 (A): H 7.502 7.502 7.361 0.141 RESID 175 (E): N 118.608 118.608 119.503 -0.895 RESID 175 (E): CA 56.862 56.862 55.556 1.306 RESID 175 (E): CB 29.061 29.061 30.541 -1.480 RESID 175 (E): H 7.891 7.891 7.354 0.537 RESID 176 (Q): C 176.010 176.010 174.636 1.374 RESID 176 (Q): CA 55.871 55.871 55.081 0.790 RESID 176 (Q): CB 27.612 27.612 27.018 0.594 RESID 177 (A): N 123.211 123.211 125.962 -2.751 RESID 177 (A): C 177.935 177.935 175.967 1.968 RESID 177 (A): CA 52.492 52.492 51.080 1.412 RESID 177 (A): CB 18.267 18.267 20.919 -2.652 RESID 177 (A): H 7.910 7.910 7.901 0.009 RESID 178 (S): N 114.405 114.405 114.707 -0.302 RESID 178 (S): C 174.829 174.829 176.163 -1.334 RESID 178 (S): CA 57.818 57.818 57.573 0.245 RESID 178 (S): CB 63.324 63.324 64.083 -0.759 RESID 178 (S): H 8.050 8.050 8.166 -0.116 RESID 179 (Q): N 121.601 121.601 122.874 -1.273 RESID 179 (Q): CA 56.477 56.477 58.660 -2.183 RESID 179 (Q): CB 28.612 28.612 28.538 0.074 RESID 179 (Q): H 8.387 8.387 8.839 -0.452 RESID 182 (K): C 177.038 177.038 178.879 -1.841 RESID 183 (N): N 119.440 119.440 119.016 0.424 RESID 183 (N): C 175.535 175.535 177.398 -1.863 RESID 183 (N): CA 53.510 53.510 56.721 -3.211 RESID 183 (N): CB 38.063 38.063 38.255 -0.192 RESID 183 (N): H 8.361 8.361 8.366 -0.005 RESID 184 (A): N 123.874 123.874 122.564 1.310 RESID 184 (A): C 178.395 178.395 179.260 -0.865 RESID 184 (A): CA 53.252 53.252 54.860 -1.608 RESID 184 (A): CB 18.013 18.013 18.317 -0.304 RESID 184 (A): H 8.113 8.113 7.672 0.441 RESID 185 (A): N 122.374 122.374 121.320 1.054 RESID 185 (A): C 179.011 179.011 179.414 -0.403 RESID 185 (A): CA 52.991 52.991 55.403 -2.412 RESID 185 (A): CB 17.509 17.509 18.424 -0.915 RESID 185 (A): H 8.228 8.228 7.915 0.313 RESID 186 (T): N 114.868 114.868 113.440 1.428 RESID 186 (T): C 175.524 175.524 176.346 -0.822 RESID 186 (T): CA 64.805 64.805 67.047 -2.242 RESID 186 (T): CB 68.599 68.599 69.038 -0.439 RESID 186 (T): H 8.065 8.065 8.010 0.055 RESID 187 (E): N 120.429 120.429 118.277 2.152 RESID 187 (E): C 177.966 177.966 177.586 0.380 RESID 187 (E): CA 59.121 59.121 58.718 0.403 RESID 187 (E): CB 28.388 28.388 29.895 -1.507 RESID 187 (E): H 8.501 8.501 8.237 0.264 RESID 188 (T): N 113.138 113.138 113.051 0.087 RESID 188 (T): C 176.432 176.432 175.623 0.809 RESID 188 (T): CA 64.518 64.518 63.425 1.093 RESID 188 (T): CB 68.412 68.412 70.346 -1.933 RESID 188 (T): H 7.655 7.655 8.069 -0.414 RESID 189 (L): N 123.675 123.675 124.640 -0.965 RESID 189 (L): C 177.464 177.464 179.045 -1.581 RESID 189 (L): CA 57.020 57.020 58.154 -1.134 RESID 189 (L): CB 41.061 41.061 41.185 -0.124 RESID 189 (L): H 7.774 7.774 8.003 -0.229 RESID 190 (L): N 119.986 119.986 120.831 -0.845 RESID 190 (L): C 180.380 180.380 178.012 2.368 RESID 190 (L): CA 57.020 57.020 57.764 -0.744 RESID 190 (L): CB 40.622 40.622 41.190 -0.568 RESID 190 (L): H 7.555 7.555 7.710 -0.155 RESID 191 (V): N 117.204 117.204 115.521 1.683 RESID 191 (V): C 177.419 177.419 178.713 -1.294 RESID 191 (V): CA 65.633 65.633 65.954 -0.321 RESID 191 (V): CB 30.956 30.956 31.735 -0.779 RESID 191 (V): H 7.362 7.362 7.440 -0.078 RESID 192 (Q): N 117.410 117.410 119.634 -2.224 RESID 192 (Q): C 177.688 177.688 177.142 0.546 RESID 192 (Q): CA 58.390 58.390 59.030 -0.640 RESID 192 (Q): CB 27.993 27.993 28.929 -0.936 RESID 192 (Q): H 7.833 7.833 8.426 -0.593 RESID 193 (N): N 115.828 115.828 115.074 0.754 RESID 193 (N): C 174.885 174.885 173.952 0.933 RESID 193 (N): CA 52.412 52.412 52.950 -0.538 RESID 193 (N): CB 37.762 37.762 39.290 -1.528 RESID 193 (N): H 7.754 7.754 8.362 -0.608 RESID 194 (A): N 124.973 124.973 122.726 2.247 RESID 194 (A): C 175.707 175.707 176.122 -0.415 RESID 194 (A): CA 51.299 51.299 51.980 -0.681 RESID 194 (A): CB 17.899 17.899 19.639 -1.740 RESID 194 (A): H 7.223 7.223 7.519 -0.296 RESID 195 (N): N 119.681 119.681 117.749 1.932 RESID 195 (N): C 172.979 172.979 175.295 -2.316 RESID 195 (N): CA 50.977 50.977 51.717 -0.740 RESID 195 (N): CB 34.826 34.826 37.255 -2.429 RESID 195 (N): H 8.998 8.998 8.253 0.745 RESID 196 (P): C 178.957 178.957 178.134 0.823 RESID 196 (P): CA 66.313 66.313 66.260 0.054 RESID 196 (P): CB 31.188 31.188 31.775 -0.587 RESID 197 (D): N 115.972 115.972 116.905 -0.933 RESID 197 (D): C 179.114 179.114 178.624 0.490 RESID 197 (D): CA 56.882 56.882 56.574 0.308 RESID 197 (D): CB 40.323 40.323 40.372 -0.049 RESID 197 (D): H 7.626 7.626 8.617 -0.991 RESID 198 (C): N 116.920 116.920 119.854 -2.934 RESID 198 (C): C 176.548 176.548 176.085 0.463 RESID 198 (C): CA 63.112 63.112 61.726 1.386 RESID 198 (C): CB 27.065 27.065 28.298 -1.233 RESID 198 (C): H 8.484 8.484 9.140 -0.656 RESID 199 (K): N 122.047 122.047 120.844 1.203 RESID 199 (K): C 178.115 178.115 178.451 -0.336 RESID 199 (K): CA 60.964 60.964 60.063 0.901 RESID 199 (K): CB 31.374 31.374 32.311 -0.937 RESID 199 (K): H 9.403 9.403 8.545 0.858 RESID 200 (T): N 113.368 113.368 112.704 0.664 RESID 200 (T): C 176.421 176.421 176.549 -0.128 RESID 200 (T): CA 66.219 66.219 65.770 0.449 RESID 200 (T): CB 68.305 68.305 68.418 -0.113 RESID 200 (T): H 7.513 7.513 7.703 -0.190 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.306 0.116 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.377 -1.205 RESID 202 (L): C 180.658 180.658 178.945 1.713 RESID 202 (L): CA 57.088 57.088 57.713 -0.625 RESID 202 (L): CB 40.987 40.987 41.431 -0.444 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.576 0.788 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.948 0.349 RESID 203 (K): CB 30.704 30.704 32.544 -1.840 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.305 -0.796 RESID 204 (A): C 178.811 178.811 177.568 1.243 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.328 -1.835 RESID 204 (A): H 7.076 7.076 7.397 -0.321 RESID 205 (L): N 118.566 118.566 120.927 -2.361 RESID 205 (L): C 178.468 178.468 177.597 0.871 RESID 205 (L): CA 55.890 55.890 54.789 1.101 RESID 205 (L): CB 41.396 41.396 43.096 -1.700 RESID 205 (L): H 7.325 7.325 7.195 0.130 RESID 206 (G): N 104.977 104.977 107.972 -2.995 RESID 206 (G): C 171.732 171.732 174.769 -3.037 RESID 206 (G): CA 43.912 43.912 44.474 -0.562 RESID 206 (G): H 7.392 7.392 8.373 -0.981 RESID 207 (P): C 178.103 178.103 177.605 0.498 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.994 2.996 RESID 208 (G): C 174.548 174.548 173.573 0.975 RESID 208 (G): CA 44.911 44.911 44.445 0.466 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 125.558 -1.887 RESID 209 (A): C 177.737 177.737 177.491 0.246 RESID 209 (A): CA 52.003 52.003 52.338 -0.335 RESID 209 (A): CB 18.649 18.649 19.507 -0.858 RESID 209 (A): H 7.060 7.060 7.804 -0.744 RESID 210 (T): N 113.573 113.573 113.994 -0.421 RESID 210 (T): C 175.876 175.876 175.931 -0.055 RESID 210 (T): CA 59.969 59.969 60.946 -0.977 RESID 210 (T): CB 70.921 70.921 70.645 0.276 RESID 210 (T): H 8.509 8.509 7.783 0.726 RESID 211 (L): N 122.818 122.818 124.048 -1.230 RESID 211 (L): C 179.156 179.156 178.555 0.601 RESID 211 (L): CA 57.717 57.717 58.523 -0.806 RESID 211 (L): CB 40.094 40.094 41.931 -1.837 RESID 211 (L): H 8.808 8.808 8.758 0.050 RESID 212 (E): N 117.954 117.954 118.786 -0.832 RESID 212 (E): C 179.562 179.562 178.729 0.833 RESID 212 (E): CA 59.912 59.912 59.847 0.065 RESID 212 (E): CB 28.175 28.175 29.324 -1.149 RESID 212 (E): H 8.486 8.486 8.830 -0.344 RESID 213 (E): N 120.923 120.923 119.290 1.633 RESID 213 (E): C 180.145 180.145 179.132 1.013 RESID 213 (E): CA 59.008 59.008 59.286 -0.278 RESID 213 (E): CB 28.702 28.702 29.610 -0.908 RESID 213 (E): H 7.686 7.686 7.598 0.088 RESID 214 (M): N 120.367 120.367 119.084 1.283 RESID 214 (M): C 177.479 177.479 178.377 -0.898 RESID 214 (M): CA 59.799 59.799 59.789 0.010 RESID 214 (M): CB 32.189 32.189 32.674 -0.485 RESID 214 (M): H 8.438 8.438 8.437 0.001 RESID 215 (M): N 117.265 117.265 119.244 -1.979 RESID 215 (M): C 179.727 179.727 178.145 1.582 RESID 215 (M): CA 58.940 58.940 58.726 0.214 RESID 215 (M): CB 31.807 31.807 32.052 -0.245 RESID 215 (M): H 8.680 8.680 8.430 0.250 RESID 216 (T): N 117.065 117.065 115.653 1.412 RESID 216 (T): C 176.723 176.723 177.159 -0.436 RESID 216 (T): CA 66.075 66.075 66.433 -0.358 RESID 216 (T): CB 68.120 68.120 68.434 -0.314 RESID 216 (T): H 8.238 8.238 7.982 0.256 RESID 217 (A): N 123.284 123.284 124.540 -1.256 RESID 217 (A): C 179.598 179.598 178.501 1.097 RESID 217 (A): CA 54.428 54.428 54.517 -0.089 RESID 217 (A): CB 18.026 18.026 18.481 -0.455 RESID 217 (A): H 7.900 7.900 8.119 -0.219 RESID 218 (C): N 111.318 111.318 116.306 -4.988 RESID 218 (C): C 175.569 175.569 173.919 1.650 RESID 218 (C): CA 59.945 59.945 58.446 1.499 RESID 218 (C): CB 27.627 27.627 28.297 -0.670 RESID 218 (C): H 7.318 7.318 7.677 -0.359 RESID 219 (Q): N 122.549 122.549 121.514 1.035 RESID 219 (Q): C 176.515 176.515 176.324 0.191 RESID 219 (Q): CA 57.863 57.863 57.276 0.587 RESID 219 (Q): CB 27.685 27.685 28.931 -1.246 RESID 219 (Q): H 7.437 7.437 7.394 0.043 RESID 220 (G): N 110.115 110.115 114.011 -3.896 RESID 220 (G): C 174.546 174.546 174.046 0.500 RESID 220 (G): CA 44.931 44.931 45.422 -0.491 RESID 220 (G): H 8.555 8.555 8.705 -0.150 N HA C CA CB H RESID 3 (V): -0.282 ----- -0.399 -1.860 -2.202 -0.175 RESID 4 (Q): 1.015 ----- 1.413 0.383 -0.298 -0.158 RESID 5 (N): 3.651 ----- 0.030 -2.689 -0.971 -0.035 RESID 6 (L): -3.600 ----- 1.328 -0.221 -1.537 -0.450 RESID 7 (Q): -1.575 ----- -0.081 0.315 -0.374 -0.442 RESID 8 (G): 0.780 ----- 0.048 -0.039 ----- 0.463 RESID 9 (Q): 1.078 ----- -0.499 -1.020 -0.467 -0.262 RESID 10 (M): -1.441 ----- -0.629 -0.234 -0.748 -0.189 RESID 11 (V): 3.500 ----- -0.033 0.979 -0.193 0.035 RESID 12 (H): 2.770 ----- ----- 2.717 1.387 0.610 RESID 13 (Q): 2.155 ----- -0.934 -0.553 1.177 -0.308 RESID 14 (A): -1.777 ----- 0.508 -0.534 -1.643 -0.260 RESID 15 (I): 0.598 ----- -0.891 -0.085 -1.286 -0.304 RESID 16 (S): -1.057 ----- 0.251 -1.100 0.175 -0.168 RESID 17 (P): ----- ----- 0.538 -0.447 -0.803 ----- RESID 18 (R): -0.403 ----- 0.667 -0.342 -0.302 -0.758 RESID 19 (T): 1.635 ----- -0.649 -1.115 -0.647 0.289 RESID 20 (L): -1.793 ----- 0.243 -0.494 -1.389 -0.552 RESID 21 (N): -1.291 ----- -0.138 -0.318 -0.534 0.169 RESID 22 (A): -0.906 ----- ----- -0.779 -0.728 -0.255 RESID 23 (W): ----- ----- -2.090 -1.841 -0.656 ----- RESID 24 (V): -1.490 ----- 0.766 1.387 -0.616 0.043 RESID 25 (K): -2.651 ----- 0.003 -0.940 -1.570 0.124 RESID 26 (V): ----- ----- -0.582 -1.128 ----- ----- RESID 27 (V): 1.374 ----- 0.911 -0.847 -0.884 -0.178 RESID 28 (E): 1.209 ----- -0.799 -0.397 -0.453 0.594 RESID 29 (E): -2.330 ----- -0.150 0.001 -0.229 -0.043 RESID 30 (K): -4.088 ----- 0.704 1.073 1.177 0.015 RESID 31 (A): 0.278 ----- -2.732 -1.828 -1.934 0.488 RESID 32 (F): -3.145 ----- 0.081 1.516 -1.574 -0.958 RESID 33 (S): -2.927 ----- -1.290 0.274 -1.480 -0.495 RESID 34 (P): ----- ----- 0.583 0.616 -0.843 ----- RESID 35 (E): -1.462 ----- -1.320 -0.482 -0.105 0.669 RESID 36 (V): -2.669 ----- -0.941 -1.458 -0.990 0.214 RESID 37 (I): -0.875 ----- 0.410 0.171 -1.524 -0.090 RESID 38 (P): ----- ----- 1.145 -0.972 -1.944 ----- RESID 39 (M): -0.186 ----- -1.006 0.188 -0.604 -0.505 RESID 40 (F): 0.003 ----- 1.652 -0.203 -1.196 -0.217 RESID 41 (S): -0.711 ----- -0.526 0.667 ----- 0.228 RESID 42 (A): -1.761 ----- 0.245 -0.201 -1.361 0.192 RESID 44 (S): -0.521 ----- 0.991 -0.731 -0.107 -0.223 RESID 45 (E): 2.765 ----- 0.625 0.190 -1.180 -0.156 RESID 46 (G): 3.556 ----- 0.551 0.149 ----- 0.638 RESID 47 (A): -4.310 ----- 1.205 0.711 -0.046 -0.031 RESID 48 (T): -6.370 ----- 0.110 -0.139 0.262 0.663 RESID 49 (P): ----- ----- -1.565 0.498 -1.833 ----- RESID 50 (Q): -0.832 ----- 1.098 0.678 0.015 0.286 RESID 51 (D): 0.307 ----- -0.835 -0.045 0.201 0.291 RESID 52 (L): 0.617 ----- 0.151 -0.407 -2.251 -0.260 RESID 53 (N): 0.755 ----- 0.727 -0.581 -2.184 0.201 RESID 54 (T): 2.091 ----- 0.534 -0.105 -1.026 0.298 RESID 55 (M): 1.058 ----- 0.608 1.909 0.331 0.013 RESID 56 (L): 1.189 ----- -0.626 0.226 -1.221 0.482 RESID 57 (N): -1.315 ----- -0.770 -1.160 -0.833 -0.231 RESID 58 (T): -3.741 ----- -0.820 -2.131 -0.309 -0.299 RESID 59 (V): 4.841 ----- -0.546 2.085 -0.455 -0.299 RESID 60 (G): 2.284 ----- -0.741 -2.392 ----- 0.706 RESID 61 (G): 1.044 ----- -1.406 -0.916 ----- -0.055 RESID 62 (H): -3.810 ----- ----- -0.240 0.442 0.637 RESID 63 (Q): -4.131 ----- 1.665 0.742 -1.146 0.335 RESID 64 (A): -1.467 ----- 1.603 -0.189 -1.110 0.188 RESID 65 (A): 1.605 ----- 0.238 -0.463 -0.969 -0.065 RESID 66 (M): -3.034 ----- 1.380 -2.828 -2.924 -0.183 RESID 67 (Q): 1.294 ----- 0.169 -0.729 -1.894 -0.043 RESID 68 (M): 1.438 ----- 0.645 0.638 -0.359 -0.165 RESID 69 (L): 3.261 ----- -0.465 0.494 -0.461 -0.189 RESID 70 (K): -0.888 ----- 0.192 -0.983 -1.515 -0.084 RESID 71 (E): 1.113 ----- 0.135 -0.280 -1.157 0.205 RESID 72 (T): 0.852 ----- -0.377 -0.100 -0.310 0.045 RESID 73 (I): 0.781 ----- -0.624 0.361 -0.899 -0.267 RESID 74 (N): -0.771 ----- 1.123 -0.950 -1.413 -0.345 RESID 75 (E): 1.985 ----- 0.642 -0.303 -0.883 0.049 RESID 76 (E): 1.587 ----- 0.853 -0.694 -2.300 -0.038 RESID 77 (A): 3.025 ----- -0.687 -0.421 -1.334 0.311 RESID 78 (A): -0.796 ----- 2.146 -0.781 -1.430 -0.250 RESID 79 (E): 1.749 ----- 0.150 -0.741 -1.705 0.101 RESID 80 (W): -0.370 ----- 1.540 0.772 -0.762 -0.269 RESID 81 (D): 0.995 ----- 0.153 0.257 -1.478 0.042 RESID 82 (R): 2.515 ----- -0.301 0.172 -0.669 0.369 RESID 83 (L): -0.266 ----- -0.522 -1.758 -0.948 -0.219 RESID 84 (H): 1.834 ----- ----- -0.021 -2.210 -0.247 RESID 85 (P): ----- ----- 0.494 0.200 -1.327 ----- RESID 86 (V): -2.192 ----- 0.777 -1.496 -0.327 -0.153 RESID 87 (H): -0.366 ----- ----- 0.332 -1.431 0.231 RESID 88 (A): -0.728 ----- -0.395 -0.713 -1.088 -0.084 RESID 89 (G): -0.040 ----- -1.698 -0.083 ----- -0.323 RESID 90 (P): ----- ----- 0.585 0.062 -1.193 ----- RESID 91 (I): 0.081 ----- -0.350 -0.054 -0.186 0.039 RESID 92 (A): 0.134 ----- -1.901 -0.873 -1.447 -0.104 RESID 93 (P): ----- ----- 0.981 -0.878 -1.247 ----- RESID 94 (G): 8.595 ----- 0.312 -0.047 ----- 0.478 RESID 95 (Q): 1.504 ----- 0.074 -0.200 -2.586 -0.107 RESID 96 (M): 1.190 ----- 0.682 0.280 -1.412 0.014 RESID 97 (R): -2.224 ----- -0.666 -1.584 -1.694 0.190 RESID 98 (E): -0.618 ----- -1.082 -1.424 -0.940 -0.210 RESID 99 (P): ----- ----- 1.180 0.278 ----- ----- RESID 100 (R): 0.809 ----- 0.252 -2.120 -3.025 1.040 RESID 101 (G): 8.427 ----- 0.046 0.507 ----- 2.277 RESID 102 (S): -0.487 ----- 1.030 -0.827 -0.929 0.776 RESID 103 (D): -0.416 ----- 1.691 -0.661 0.241 -0.028 RESID 104 (I): 7.078 ----- -3.788 1.309 -1.688 -0.060 RESID 105 (A): -5.689 ----- -0.320 -1.531 -1.543 -0.637 RESID 106 (G): -4.203 ----- -1.653 -0.908 ----- -0.439 RESID 107 (T): -1.864 ----- 1.192 -1.673 -0.721 0.329 RESID 108 (T): -5.288 ----- -0.831 -0.994 -1.008 -0.548 RESID 109 (S): -4.551 ----- 0.606 -3.032 0.840 -0.740 RESID 110 (T): -1.692 ----- 0.332 -1.436 0.561 0.461 RESID 111 (L): -0.129 ----- -0.034 -1.059 -1.216 0.219 RESID 112 (Q): -0.612 ----- 0.905 -0.072 -0.910 -0.629 RESID 113 (E): 1.464 ----- -1.284 -0.940 -0.793 -0.075 RESID 114 (Q): -1.185 ----- -0.416 0.118 -2.002 -0.243 RESID 115 (I): -1.599 ----- 1.391 0.192 -0.459 -0.082 RESID 116 (G): 3.072 ----- 0.455 -0.054 ----- -0.035 RESID 117 (W): 0.836 ----- 0.732 2.901 -2.651 0.374 RESID 118 (M): -1.553 ----- -0.067 1.553 1.596 0.146 RESID 119 (T): -8.294 ----- -0.949 -0.574 0.302 -0.010 RESID 120 (H): 2.282 ----- ----- -0.094 -2.984 -0.591 RESID 121 (N): -0.691 ----- -1.286 -2.413 0.675 -0.465 RESID 123 (P): ----- ----- 1.216 0.488 -0.449 ----- RESID 124 (I): 0.691 ----- 1.553 0.556 -1.137 -0.392 RESID 125 (P): ----- ----- -0.501 0.357 -1.990 ----- RESID 126 (V): -2.575 ----- -0.643 -0.420 -0.915 0.937 RESID 127 (G): -1.895 ----- -1.087 -0.516 ----- -0.914 RESID 128 (E): -0.232 ----- 0.767 -1.381 -0.981 0.023 RESID 129 (I): 1.571 ----- -1.367 1.508 0.577 -0.057 RESID 130 (Y): -2.936 ----- 0.907 -5.100 -1.952 -0.540 RESID 131 (K): -2.494 ----- -1.189 0.252 -1.061 0.104 RESID 132 (R): -0.875 ----- 0.206 -0.075 -1.414 -0.387 RESID 133 (W): 2.748 ----- -0.542 -1.032 0.155 0.243 RESID 134 (I): -0.362 ----- -0.069 -0.829 -0.570 0.441 RESID 135 (I): 1.348 ----- 0.389 0.210 -1.062 0.616 RESID 136 (L): 2.639 ----- 1.404 -0.406 -0.849 -0.069 RESID 137 (G): 0.986 ----- -0.714 0.023 ----- 0.022 RESID 138 (L): -0.280 ----- 0.401 0.547 0.039 1.053 RESID 139 (N): -0.144 ----- 0.110 0.085 0.358 0.274 RESID 140 (K): -0.840 ----- -0.150 0.151 -0.771 -0.038 RESID 141 (I): 0.825 ----- 0.458 -0.540 -0.702 -0.041 RESID 142 (V): -0.499 ----- 0.962 -0.674 -0.686 0.194 RESID 143 (R): -2.121 ----- -0.021 -0.018 -1.184 -0.576 RESID 144 (M): -1.557 ----- 0.537 1.310 -1.162 0.049 RESID 145 (Y): 4.715 ----- 1.079 -0.235 2.713 -0.135 RESID 146 (S): 3.155 ----- ----- -0.825 -1.443 0.093 RESID 147 (P): ----- ----- 1.269 0.316 -1.515 ----- RESID 148 (T): 0.539 ----- 1.294 0.206 -1.190 0.272 RESID 149 (S): 2.893 ----- 2.117 -0.349 -1.187 -0.081 RESID 150 (I): 3.303 ----- -0.083 -0.892 0.086 -0.063 RESID 151 (L): -0.619 ----- 0.393 -1.197 -1.087 -0.541 RESID 152 (D): 0.300 ----- 0.062 0.421 0.006 -0.656 RESID 153 (I): -1.016 ----- -1.022 -1.468 -1.686 0.018 RESID 154 (R): -2.464 ----- 0.714 -0.072 -1.050 0.279 RESID 155 (Q): 1.561 ----- 0.892 -0.823 -2.679 -0.016 RESID 156 (G): 3.363 ----- -1.398 1.256 ----- 0.828 RESID 157 (P): ----- ----- -0.460 0.535 -2.439 ----- RESID 158 (K): -1.564 ----- -0.178 -1.685 -1.901 0.442 RESID 159 (E): 4.564 ----- -0.259 -0.649 0.634 -0.623 RESID 160 (P): ----- ----- 0.590 -0.232 -0.576 ----- RESID 161 (F): 3.756 ----- -0.318 0.734 -1.366 0.280 RESID 162 (R): -1.347 ----- 0.025 0.230 -0.042 0.656 RESID 163 (D): -1.276 ----- 0.608 0.026 -1.467 -0.848 RESID 164 (Y): 2.933 ----- -1.792 -1.858 -0.882 -0.081 RESID 165 (V): 1.476 ----- -0.065 -0.923 -0.541 0.186 RESID 166 (D): -1.737 ----- 0.054 -0.197 0.310 -0.355 RESID 167 (R): -0.900 ----- 0.642 0.715 -0.087 -0.121 RESID 168 (F): 4.162 ----- 0.050 -0.405 -0.409 0.404 RESID 169 (Y): -3.346 ----- 1.451 0.736 -2.037 -0.224 RESID 170 (K): 1.610 ----- 0.464 -0.526 -0.884 -0.203 RESID 171 (T): 0.336 ----- -0.588 -0.178 -0.948 -0.275 RESID 172 (L): 0.862 ----- 0.224 -0.641 -0.532 -0.152 RESID 173 (R): -2.261 ----- -0.022 -0.498 -0.650 -0.047 RESID 174 (A): 1.773 ----- 1.461 0.928 -1.230 0.141 RESID 175 (E): -0.895 ----- ----- 1.306 -1.480 0.537 RESID 176 (Q): ----- ----- 1.374 0.790 0.594 ----- RESID 177 (A): -2.751 ----- 1.968 1.412 -2.652 0.009 RESID 178 (S): -0.302 ----- -1.334 0.245 -0.759 -0.116 RESID 179 (Q): -1.273 ----- ----- -2.183 0.074 -0.452 RESID 182 (K): ----- ----- -1.841 ----- ----- ----- RESID 183 (N): 0.424 ----- -1.863 -3.211 -0.192 -0.005 RESID 184 (A): 1.310 ----- -0.865 -1.608 -0.304 0.441 RESID 185 (A): 1.054 ----- -0.403 -2.412 -0.915 0.313 RESID 186 (T): 1.428 ----- -0.822 -2.242 -0.439 0.055 RESID 187 (E): 2.152 ----- 0.380 0.403 -1.507 0.264 RESID 188 (T): 0.087 ----- 0.809 1.093 -1.933 -0.414 RESID 189 (L): -0.965 ----- -1.581 -1.134 -0.124 -0.229 RESID 190 (L): -0.845 ----- 2.368 -0.744 -0.568 -0.155 RESID 191 (V): 1.683 ----- -1.294 -0.321 -0.779 -0.078 RESID 192 (Q): -2.224 ----- 0.546 -0.640 -0.936 -0.593 RESID 193 (N): 0.754 ----- 0.933 -0.538 -1.528 -0.608 RESID 194 (A): 2.247 ----- -0.415 -0.681 -1.740 -0.296 RESID 195 (N): 1.932 ----- -2.316 -0.740 -2.429 0.745 RESID 196 (P): ----- ----- 0.823 0.054 -0.587 ----- RESID 197 (D): -0.933 ----- 0.490 0.308 -0.049 -0.991 RESID 198 (C): -2.934 ----- 0.463 1.386 -1.233 -0.656 RESID 199 (K): 1.203 ----- -0.336 0.901 -0.937 0.858 RESID 200 (T): 0.664 ----- -0.128 0.449 -0.113 -0.190 RESID 201 (I): 0.994 ----- 0.116 -0.005 -0.588 -0.343 RESID 202 (L): -1.205 ----- 1.713 -0.625 -0.444 -0.082 RESID 203 (K): 0.788 ----- 1.247 0.349 -1.840 -0.062 RESID 204 (A): -0.796 ----- 1.243 1.204 -1.835 -0.321 RESID 205 (L): -2.361 ----- 0.871 1.101 -1.700 0.130 RESID 206 (G): -2.995 ----- -3.037 -0.562 ----- -0.981 RESID 207 (P): ----- ----- 0.498 -0.901 -1.157 ----- RESID 208 (G): 2.996 ----- 0.975 0.466 ----- 0.369 RESID 209 (A): -1.887 ----- 0.246 -0.335 -0.858 -0.744 RESID 210 (T): -0.421 ----- -0.055 -0.977 0.276 0.726 RESID 211 (L): -1.230 ----- 0.601 -0.806 -1.837 0.050 RESID 212 (E): -0.832 ----- 0.833 0.065 -1.149 -0.344 RESID 213 (E): 1.633 ----- 1.013 -0.278 -0.908 0.088 RESID 214 (M): 1.283 ----- -0.898 0.010 -0.485 0.001 RESID 215 (M): -1.979 ----- 1.582 0.214 -0.245 0.250 RESID 216 (T): 1.412 ----- -0.436 -0.358 -0.314 0.256 RESID 217 (A): -1.256 ----- 1.097 -0.089 -0.455 -0.219 RESID 218 (C): -4.988 ----- 1.650 1.499 -0.670 -0.359 RESID 219 (Q): 1.035 ----- 0.191 0.587 -1.246 0.043 RESID 220 (G): -3.896 ----- 0.500 -0.491 ----- -0.150 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 196 Average Difference: 0.020 +/- 2.435 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 206 Average Difference: -0.092 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 214 Average Difference: 0.285 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 196 Average Difference: 0.903 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 196 Average Difference: 0.011 +/- 0.429 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.019 4.772 RESID 2 (I): C 175.063 175.063 174.676 0.387 RESID 2 (I): CA 60.065 60.065 59.755 0.310 RESID 2 (I): CB 36.867 36.867 41.221 -4.354 RESID 2 (I): H 8.831 8.831 8.002 0.829 RESID 3 (V): N 123.354 123.354 123.741 -0.387 RESID 3 (V): C 173.617 173.617 173.911 -0.294 RESID 3 (V): CA 58.823 58.823 60.665 -1.842 RESID 3 (V): CB 34.329 34.329 36.494 -2.165 RESID 3 (V): H 8.860 8.860 8.976 -0.116 RESID 4 (Q): N 122.481 122.481 121.763 0.718 RESID 4 (Q): C 176.888 176.888 175.864 1.024 RESID 4 (Q): CA 54.550 54.550 54.406 0.144 RESID 4 (Q): CB 29.830 29.830 30.645 -0.815 RESID 4 (Q): H 8.296 8.296 8.554 -0.258 RESID 5 (N): N 124.947 124.947 123.964 0.983 RESID 5 (N): C 177.119 177.119 177.097 0.022 RESID 5 (N): CA 50.735 50.735 54.176 -3.441 RESID 5 (N): CB 38.044 38.044 38.975 -0.931 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 122.056 -2.873 RESID 6 (L): C 178.117 178.117 176.756 1.361 RESID 6 (L): CA 56.988 56.988 57.225 -0.237 RESID 6 (L): CB 40.486 40.486 41.916 -1.430 RESID 6 (L): H 8.105 8.105 8.572 -0.467 RESID 7 (Q): N 116.388 116.388 117.955 -1.567 RESID 7 (Q): C 176.227 176.227 176.312 -0.085 RESID 7 (Q): CA 55.791 55.791 55.551 0.240 RESID 7 (Q): CB 27.704 27.704 28.220 -0.516 RESID 7 (Q): H 7.501 7.501 7.958 -0.457 RESID 8 (G): N 108.183 108.183 107.549 0.634 RESID 8 (G): C 174.173 174.173 173.926 0.247 RESID 8 (G): CA 45.064 45.064 45.129 -0.065 RESID 8 (G): H 8.026 8.026 7.564 0.462 RESID 9 (Q): N 120.487 120.487 119.450 1.037 RESID 9 (Q): C 175.131 175.131 175.456 -0.325 RESID 9 (Q): CA 53.886 53.886 55.082 -1.196 RESID 9 (Q): CB 28.735 28.735 29.405 -0.670 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.737 -1.527 RESID 10 (M): C 175.932 175.932 175.992 -0.060 RESID 10 (M): CA 53.785 53.785 54.405 -0.620 RESID 10 (M): CB 30.347 30.347 31.021 -0.674 RESID 10 (M): H 8.400 8.400 8.613 -0.213 RESID 11 (V): N 120.416 120.416 124.049 -3.633 RESID 11 (V): C 174.205 174.205 174.235 -0.030 RESID 11 (V): CA 59.235 59.235 58.928 0.307 RESID 11 (V): CB 34.596 34.596 36.233 -1.637 RESID 11 (V): H 9.040 9.040 8.991 0.049 RESID 12 (H): N 121.909 121.909 123.211 -1.302 RESID 12 (H): CA 56.870 56.870 55.993 0.877 RESID 12 (H): CB 31.668 31.668 30.766 0.902 RESID 12 (H): H 8.642 8.642 8.502 0.141 RESID 13 (Q): N 126.082 126.082 127.051 -0.969 RESID 13 (Q): C 173.720 173.720 173.644 0.076 RESID 13 (Q): CA 53.626 53.626 54.023 -0.397 RESID 13 (Q): CB 31.475 31.475 30.858 0.617 RESID 13 (Q): H 7.896 7.896 7.738 0.158 RESID 14 (A): N 125.781 125.781 128.635 -2.854 RESID 14 (A): C 178.131 178.131 177.984 0.147 RESID 14 (A): CA 51.739 51.739 52.235 -0.496 RESID 14 (A): CB 18.009 18.009 19.573 -1.563 RESID 14 (A): H 8.247 8.247 8.289 -0.042 RESID 15 (I): N 121.877 121.877 122.205 -0.328 RESID 15 (I): C 174.650 174.650 176.511 -1.861 RESID 15 (I): CA 61.603 61.603 61.845 -0.242 RESID 15 (I): CB 37.613 37.613 38.286 -0.673 RESID 15 (I): H 8.202 8.202 8.458 -0.256 RESID 16 (S): N 123.697 123.697 122.472 1.225 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.702 -0.866 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.405 -0.021 RESID 17 (P): C 178.827 178.827 178.276 0.551 RESID 17 (P): CA 64.869 64.869 65.265 -0.396 RESID 17 (P): CB 31.142 31.142 31.852 -0.710 RESID 18 (R): N 116.504 116.504 116.603 -0.099 RESID 18 (R): C 179.351 179.351 178.623 0.728 RESID 18 (R): CA 58.833 58.833 59.017 -0.184 RESID 18 (R): CB 28.926 28.926 29.639 -0.713 RESID 18 (R): H 7.897 7.897 7.645 0.252 RESID 19 (T): N 119.908 119.908 118.702 1.206 RESID 19 (T): C 175.817 175.817 176.577 -0.760 RESID 19 (T): CA 65.762 65.762 66.922 -1.160 RESID 19 (T): CB 67.762 67.762 68.486 -0.724 RESID 19 (T): H 7.618 7.618 7.395 0.223 RESID 20 (L): N 121.346 121.346 121.309 0.037 RESID 20 (L): C 178.591 178.591 178.873 -0.282 RESID 20 (L): CA 57.830 57.830 58.606 -0.776 RESID 20 (L): CB 40.426 40.426 41.698 -1.272 RESID 20 (L): H 7.956 7.956 8.413 -0.457 RESID 21 (N): N 116.331 116.331 117.606 -1.275 RESID 21 (N): C 177.526 177.526 177.640 -0.114 RESID 21 (N): CA 55.679 55.679 56.593 -0.914 RESID 21 (N): CB 37.657 37.657 38.207 -0.550 RESID 21 (N): H 8.517 8.517 8.337 0.180 RESID 22 (A): N 122.526 122.526 123.753 -1.227 RESID 22 (A): CA 54.428 54.428 55.123 -0.695 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.047 -0.345 RESID 23 (W): C 175.906 175.906 178.120 -2.214 RESID 23 (W): CA 58.122 58.122 60.209 -2.087 RESID 23 (W): CB 29.341 29.341 29.893 -0.552 RESID 24 (V): N 118.480 118.480 118.416 0.064 RESID 24 (V): C 178.306 178.306 177.892 0.414 RESID 24 (V): CA 66.097 66.097 66.092 0.005 RESID 24 (V): CB 30.675 30.675 31.230 -0.555 RESID 24 (V): H 8.221 8.221 8.140 0.081 RESID 25 (K): N 118.035 118.035 121.503 -3.468 RESID 25 (K): C 178.704 178.704 178.665 0.039 RESID 25 (K): CA 58.386 58.386 59.430 -1.044 RESID 25 (K): CB 30.792 30.792 32.334 -1.542 RESID 25 (K): H 7.698 7.698 7.527 0.171 RESID 26 (V): C 177.469 177.469 177.843 -0.374 RESID 26 (V): CA 65.601 65.601 66.793 -1.192 RESID 27 (V): N 120.533 120.533 118.901 1.632 RESID 27 (V): C 179.017 179.017 177.799 1.218 RESID 27 (V): CA 65.302 65.302 66.165 -0.863 RESID 27 (V): CB 29.846 29.846 30.780 -0.934 RESID 27 (V): H 7.246 7.246 7.404 -0.158 RESID 28 (E): N 119.999 119.999 119.006 0.993 RESID 28 (E): C 178.548 178.548 179.206 -0.658 RESID 28 (E): CA 58.829 58.829 59.354 -0.525 RESID 28 (E): CB 28.996 28.996 29.554 -0.558 RESID 28 (E): H 8.163 8.163 7.580 0.583 RESID 29 (E): N 116.358 116.358 118.521 -2.163 RESID 29 (E): C 178.425 178.425 178.814 -0.389 RESID 29 (E): CA 58.042 58.042 58.129 -0.087 RESID 29 (E): CB 29.953 29.953 30.317 -0.364 RESID 29 (E): H 8.002 8.002 8.050 -0.048 RESID 30 (K): N 115.943 115.943 120.085 -4.142 RESID 30 (K): C 176.723 176.723 175.790 0.933 RESID 30 (K): CA 54.979 54.979 54.091 0.888 RESID 30 (K): CB 31.428 31.428 29.902 1.526 RESID 30 (K): H 8.310 8.310 8.334 -0.024 RESID 31 (A): N 123.665 123.665 123.652 0.013 RESID 31 (A): C 174.015 174.015 177.180 -3.165 RESID 31 (A): CA 52.642 52.642 54.786 -2.144 RESID 31 (A): CB 16.588 16.588 18.474 -1.886 RESID 31 (A): H 7.781 7.781 7.419 0.362 RESID 32 (F): N 113.862 113.862 113.969 -0.107 RESID 32 (F): C 174.661 174.661 174.236 0.425 RESID 32 (F): CA 57.609 57.609 54.838 2.771 RESID 32 (F): CB 36.578 36.578 38.238 -1.660 RESID 32 (F): H 7.179 7.179 7.529 -0.350 RESID 33 (S): N 114.864 114.864 119.848 -4.984 RESID 33 (S): C 173.330 173.330 174.765 -1.435 RESID 33 (S): CA 56.575 56.575 56.325 0.250 RESID 33 (S): CB 62.710 62.710 62.965 -0.255 RESID 33 (S): H 7.105 7.105 7.467 -0.362 RESID 34 (P): C 178.587 178.587 178.384 0.203 RESID 34 (P): CA 65.758 65.758 65.403 0.355 RESID 34 (P): CB 30.853 30.853 31.843 -0.990 RESID 35 (E): N 116.240 116.240 115.746 0.494 RESID 35 (E): C 177.344 177.344 178.514 -1.170 RESID 35 (E): CA 58.325 58.325 58.991 -0.666 RESID 35 (E): CB 28.896 28.896 28.608 0.288 RESID 35 (E): H 8.506 8.506 8.760 -0.254 RESID 36 (V): N 117.206 117.206 119.740 -2.534 RESID 36 (V): C 176.812 176.812 177.975 -1.163 RESID 36 (V): CA 64.643 64.643 66.154 -1.511 RESID 36 (V): CB 30.708 30.708 31.245 -0.537 RESID 36 (V): H 8.179 8.179 8.018 0.161 RESID 37 (I): N 119.576 119.576 120.509 -0.933 RESID 37 (I): C 175.364 175.364 174.954 0.410 RESID 37 (I): CA 67.294 67.294 67.260 0.034 RESID 37 (I): CB 34.031 34.031 35.453 -1.422 RESID 37 (I): H 7.438 7.438 7.517 -0.079 RESID 38 (P): C 180.208 180.208 178.862 1.346 RESID 38 (P): CA 64.991 64.991 66.034 -1.044 RESID 38 (P): CB 29.647 29.647 31.404 -1.758 RESID 39 (M): N 116.413 116.413 117.195 -0.782 RESID 39 (M): C 177.328 177.328 178.422 -1.094 RESID 39 (M): CA 57.774 57.774 57.787 -0.013 RESID 39 (M): CB 31.107 31.107 31.857 -0.750 RESID 39 (M): H 7.024 7.024 7.610 -0.586 RESID 40 (F): N 120.989 120.989 121.100 -0.111 RESID 40 (F): C 178.739 178.739 177.302 1.437 RESID 40 (F): CA 61.458 61.458 61.615 -0.158 RESID 40 (F): CB 37.571 37.571 38.801 -1.230 RESID 40 (F): H 8.736 8.736 8.874 -0.138 RESID 41 (S): N 114.834 114.834 114.599 0.235 RESID 41 (S): C 175.784 175.784 175.436 0.348 RESID 41 (S): CA 61.979 61.979 60.839 1.140 RESID 41 (S): H 8.329 8.329 7.999 0.330 RESID 42 (A): N 122.458 122.458 122.746 -0.288 RESID 42 (A): C 180.324 180.324 180.200 0.124 RESID 42 (A): CA 54.372 54.372 54.656 -0.284 RESID 42 (A): CB 17.418 17.418 18.874 -1.456 RESID 42 (A): H 7.710 7.710 7.435 0.275 RESID 44 (S): N 109.668 109.668 109.391 0.277 RESID 44 (S): C 174.789 174.789 174.242 0.547 RESID 44 (S): CA 57.032 57.032 57.087 -0.055 RESID 44 (S): CB 62.801 62.801 63.064 -0.263 RESID 44 (S): H 7.079 7.079 7.278 -0.199 RESID 45 (E): N 125.622 125.622 123.693 1.929 RESID 45 (E): C 178.227 178.227 177.668 0.559 RESID 45 (E): CA 57.752 57.752 57.555 0.197 RESID 45 (E): CB 28.288 28.288 29.530 -1.242 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.317 3.511 RESID 46 (G): C 174.318 174.318 173.758 0.560 RESID 46 (G): CA 45.438 45.438 45.263 0.175 RESID 46 (G): H 9.212 9.212 8.578 0.634 RESID 47 (A): N 120.284 120.284 124.931 -4.647 RESID 47 (A): C 178.457 178.457 177.290 1.167 RESID 47 (A): CA 52.699 52.699 52.035 0.664 RESID 47 (A): CB 19.291 19.291 19.443 -0.152 RESID 47 (A): H 7.416 7.416 7.510 -0.094 RESID 48 (T): N 109.449 109.449 116.029 -6.580 RESID 48 (T): C 174.625 174.625 174.724 -0.099 RESID 48 (T): CA 59.499 59.499 60.272 -0.773 RESID 48 (T): CB 68.913 68.913 68.421 0.492 RESID 48 (T): H 8.718 8.718 8.079 0.639 RESID 49 (P): C 176.943 176.943 178.499 -1.556 RESID 49 (P): CA 66.751 66.751 66.323 0.428 RESID 49 (P): CB 29.736 29.736 31.657 -1.921 RESID 50 (Q): N 116.424 116.424 117.309 -0.885 RESID 50 (Q): C 178.919 178.919 177.967 0.952 RESID 50 (Q): CA 59.693 59.693 59.021 0.672 RESID 50 (Q): CB 28.084 28.084 27.993 0.091 RESID 50 (Q): H 8.342 8.342 8.350 -0.008 RESID 51 (D): N 120.826 120.826 120.788 0.038 RESID 51 (D): C 178.224 178.224 179.035 -0.811 RESID 51 (D): CA 57.228 57.228 57.336 -0.108 RESID 51 (D): CB 40.617 40.617 40.471 0.146 RESID 51 (D): H 7.919 7.919 7.707 0.212 RESID 52 (L): N 120.317 120.317 119.893 0.424 RESID 52 (L): C 178.982 178.982 178.998 -0.016 RESID 52 (L): CA 57.690 57.690 58.106 -0.416 RESID 52 (L): CB 39.442 39.442 41.737 -2.295 RESID 52 (L): H 8.039 8.039 8.308 -0.269 RESID 53 (N): N 118.163 118.163 117.410 0.753 RESID 53 (N): C 178.149 178.149 177.623 0.526 RESID 53 (N): CA 56.040 56.040 56.099 -0.059 RESID 53 (N): CB 36.716 36.716 38.435 -1.719 RESID 53 (N): H 8.595 8.595 8.381 0.214 RESID 54 (T): N 120.183 120.183 118.044 2.139 RESID 54 (T): C 177.093 177.093 176.857 0.236 RESID 54 (T): CA 66.747 66.747 66.869 -0.122 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 8.004 0.358 RESID 55 (M): N 120.374 120.374 120.283 0.091 RESID 55 (M): C 179.477 179.477 179.390 0.087 RESID 55 (M): CA 59.922 59.922 59.550 0.372 RESID 55 (M): CB 32.091 32.091 32.540 -0.449 RESID 55 (M): H 7.905 7.905 7.984 -0.079 RESID 56 (L): N 121.034 121.034 120.984 0.050 RESID 56 (L): C 178.977 178.977 179.091 -0.114 RESID 56 (L): CA 57.690 57.690 58.167 -0.477 RESID 56 (L): CB 40.223 40.223 41.413 -1.190 RESID 56 (L): H 8.525 8.525 8.058 0.467 RESID 57 (N): N 116.447 116.447 117.484 -1.037 RESID 57 (N): C 177.102 177.102 177.342 -0.240 RESID 57 (N): CA 54.773 54.773 56.335 -1.562 RESID 57 (N): CB 37.490 37.490 38.662 -1.172 RESID 57 (N): H 8.375 8.375 8.564 -0.189 RESID 58 (T): N 111.724 111.724 115.006 -3.282 RESID 58 (T): C 174.958 174.958 175.934 -0.976 RESID 58 (T): CA 63.653 63.653 65.282 -1.629 RESID 58 (T): CB 68.986 68.986 69.145 -0.159 RESID 58 (T): H 7.483 7.483 7.833 -0.350 RESID 59 (V): N 120.153 120.153 115.101 5.052 RESID 59 (V): C 175.994 175.994 177.000 -1.006 RESID 59 (V): CA 62.564 62.564 60.520 2.044 RESID 59 (V): CB 30.523 30.523 31.810 -1.287 RESID 59 (V): H 7.307 7.307 7.517 -0.210 RESID 60 (G): N 113.309 113.309 110.674 2.635 RESID 60 (G): C 174.472 174.472 175.323 -0.851 RESID 60 (G): CA 44.892 44.892 47.266 -2.374 RESID 60 (G): H 8.197 8.197 7.565 0.632 RESID 61 (G): N 108.981 108.981 108.495 0.486 RESID 61 (G): C 173.931 173.931 175.413 -1.482 RESID 61 (G): CA 44.938 44.938 46.029 -1.091 RESID 61 (G): H 8.205 8.205 8.397 -0.192 RESID 62 (H): N 119.423 119.423 121.925 -2.502 RESID 62 (H): CA 55.375 55.375 56.587 -1.212 RESID 62 (H): CB 28.338 28.338 27.686 0.652 RESID 62 (H): H 8.249 8.249 7.855 0.394 RESID 63 (Q): N 120.112 120.112 124.994 -4.882 RESID 63 (Q): C 178.619 178.619 177.573 1.046 RESID 63 (Q): CA 60.016 60.016 59.690 0.326 RESID 63 (Q): CB 27.470 27.470 28.959 -1.489 RESID 63 (Q): H 8.312 8.312 7.954 0.358 RESID 64 (A): N 122.070 122.070 121.973 0.097 RESID 64 (A): C 180.645 180.645 179.360 1.285 RESID 64 (A): CA 54.363 54.363 54.967 -0.604 RESID 64 (A): CB 16.830 16.830 17.989 -1.159 RESID 64 (A): H 8.646 8.646 8.491 0.155 RESID 65 (A): N 122.101 122.101 122.044 0.057 RESID 65 (A): C 179.165 179.165 179.699 -0.534 RESID 65 (A): CA 54.323 54.323 54.829 -0.506 RESID 65 (A): CB 17.403 17.403 18.572 -1.169 RESID 65 (A): H 7.938 7.938 8.307 -0.369 RESID 66 (M): N 115.922 115.922 118.978 -3.056 RESID 66 (M): C 179.437 179.437 178.064 1.373 RESID 66 (M): CA 56.210 56.210 59.015 -2.805 RESID 66 (M): CB 29.680 29.680 32.584 -2.905 RESID 66 (M): H 8.328 8.328 8.514 -0.186 RESID 67 (Q): N 120.598 120.598 119.345 1.253 RESID 67 (Q): C 178.374 178.374 178.219 0.155 RESID 67 (Q): CA 58.420 58.420 59.209 -0.789 RESID 67 (Q): CB 26.882 26.882 28.836 -1.954 RESID 67 (Q): H 8.174 8.174 8.264 -0.090 RESID 68 (M): N 119.693 119.693 118.716 0.977 RESID 68 (M): C 179.669 179.669 178.923 0.746 RESID 68 (M): CA 58.406 58.406 57.759 0.647 RESID 68 (M): CB 31.717 31.717 31.908 -0.191 RESID 68 (M): H 7.557 7.557 7.763 -0.206 RESID 69 (L): N 123.248 123.248 120.041 3.207 RESID 69 (L): C 178.454 178.454 178.926 -0.472 RESID 69 (L): CA 58.521 58.521 58.011 0.510 RESID 69 (L): CB 40.712 40.712 41.148 -0.436 RESID 69 (L): H 8.287 8.287 8.478 -0.191 RESID 70 (K): N 119.528 119.528 120.210 -0.682 RESID 70 (K): C 178.891 178.891 178.745 0.146 RESID 70 (K): CA 59.369 59.369 60.228 -0.859 RESID 70 (K): CB 30.800 30.800 32.265 -1.465 RESID 70 (K): H 8.306 8.306 8.358 -0.052 RESID 71 (E): N 119.059 119.059 117.762 1.297 RESID 71 (E): C 179.464 179.464 179.349 0.115 RESID 71 (E): CA 59.103 59.103 59.178 -0.075 RESID 71 (E): CB 28.395 28.395 29.210 -0.815 RESID 71 (E): H 8.163 8.163 7.936 0.227 RESID 72 (T): N 117.976 117.976 117.612 0.364 RESID 72 (T): C 175.916 175.916 176.445 -0.529 RESID 72 (T): CA 66.907 66.907 67.301 -0.394 RESID 72 (T): CB 68.163 68.163 68.735 -0.572 RESID 72 (T): H 7.794 7.794 7.722 0.072 RESID 73 (I): N 122.293 122.293 121.342 0.951 RESID 73 (I): C 176.844 176.844 177.580 -0.736 RESID 73 (I): CA 65.347 65.347 66.039 -0.692 RESID 73 (I): CB 37.020 37.020 37.893 -0.873 RESID 73 (I): H 8.260 8.260 8.509 -0.249 RESID 74 (N): N 116.956 116.956 117.644 -0.688 RESID 74 (N): C 178.642 178.642 177.455 1.187 RESID 74 (N): CA 55.588 55.588 56.542 -0.954 RESID 74 (N): CB 37.023 37.023 38.347 -1.324 RESID 74 (N): H 8.165 8.165 8.527 -0.362 RESID 75 (E): N 122.128 122.128 120.226 1.902 RESID 75 (E): C 179.549 179.549 178.632 0.917 RESID 75 (E): CA 58.896 58.896 59.291 -0.395 RESID 75 (E): CB 28.408 28.408 29.427 -1.019 RESID 75 (E): H 7.915 7.915 7.861 0.054 RESID 76 (E): N 120.857 120.857 118.710 2.147 RESID 76 (E): C 179.419 179.419 178.457 0.962 RESID 76 (E): CA 57.647 57.647 58.327 -0.680 RESID 76 (E): CB 26.078 26.078 28.384 -2.307 RESID 76 (E): H 8.090 8.090 8.098 -0.008 RESID 77 (A): N 124.318 124.318 121.291 3.027 RESID 77 (A): C 178.886 178.886 179.580 -0.694 RESID 77 (A): CA 54.437 54.437 54.873 -0.436 RESID 77 (A): CB 16.640 16.640 17.984 -1.344 RESID 77 (A): H 8.246 8.246 7.940 0.306 RESID 78 (A): N 119.667 119.667 120.180 -0.513 RESID 78 (A): C 181.374 181.374 180.243 1.131 RESID 78 (A): CA 54.261 54.261 54.669 -0.408 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.677 -0.238 RESID 79 (E): N 121.472 121.472 119.466 2.006 RESID 79 (E): C 178.435 178.435 178.201 0.234 RESID 79 (E): CA 58.099 58.099 59.070 -0.971 RESID 79 (E): CB 28.086 28.086 29.391 -1.305 RESID 79 (E): H 7.696 7.696 7.786 -0.090 RESID 80 (W): N 121.572 121.572 122.948 -1.376 RESID 80 (W): C 179.617 179.617 177.910 1.707 RESID 80 (W): CA 61.361 61.361 60.744 0.617 RESID 80 (W): CB 28.839 28.839 29.649 -0.810 RESID 80 (W): H 8.413 8.413 8.853 -0.440 RESID 81 (D): N 120.002 120.002 118.883 1.119 RESID 81 (D): C 178.558 178.558 178.364 0.194 RESID 81 (D): CA 57.136 57.136 56.872 0.264 RESID 81 (D): CB 38.951 38.951 40.378 -1.427 RESID 81 (D): H 8.161 8.161 8.173 -0.012 RESID 82 (R): N 121.010 121.010 118.666 2.344 RESID 82 (R): C 178.218 178.218 178.667 -0.449 RESID 82 (R): CA 58.773 58.773 58.246 0.527 RESID 82 (R): CB 29.605 29.605 30.025 -0.420 RESID 82 (R): H 7.766 7.766 7.391 0.375 RESID 83 (L): N 117.107 117.107 117.654 -0.547 RESID 83 (L): C 176.303 176.303 176.758 -0.455 RESID 83 (L): CA 54.728 54.728 56.472 -1.744 RESID 83 (L): CB 41.570 41.570 42.370 -0.800 RESID 83 (L): H 7.525 7.525 7.694 -0.169 RESID 84 (H): N 117.358 117.358 115.687 1.671 RESID 84 (H): CA 52.667 52.667 52.732 -0.065 RESID 84 (H): CB 26.492 26.492 28.736 -2.244 RESID 84 (H): H 7.603 7.603 7.700 -0.097 RESID 85 (P): C 177.121 177.121 176.764 0.357 RESID 85 (P): CA 62.693 62.693 62.480 0.213 RESID 85 (P): CB 30.970 30.970 32.230 -1.260 RESID 86 (V): N 121.059 121.059 120.047 1.012 RESID 86 (V): C 176.303 176.303 175.399 0.904 RESID 86 (V): CA 61.702 61.702 62.657 -0.955 RESID 86 (V): CB 31.957 31.957 32.223 -0.266 RESID 86 (V): H 8.126 8.126 8.259 -0.133 RESID 87 (H): N 125.415 125.415 125.608 -0.193 RESID 87 (H): CA 55.425 55.425 55.581 -0.156 RESID 87 (H): CB 29.192 29.192 30.963 -1.771 RESID 87 (H): H 8.746 8.746 8.484 0.262 RESID 88 (A): N 127.648 127.648 128.275 -0.627 RESID 88 (A): C 177.480 177.480 177.899 -0.419 RESID 88 (A): CA 51.855 51.855 52.533 -0.678 RESID 88 (A): CB 18.400 18.400 19.477 -1.077 RESID 88 (A): H 8.377 8.377 8.467 -0.090 RESID 89 (G): N 109.302 109.302 109.052 0.250 RESID 89 (G): C 171.236 171.236 172.923 -1.687 RESID 89 (G): CA 43.948 43.948 44.079 -0.131 RESID 89 (G): H 7.929 7.929 8.214 -0.285 RESID 90 (P): C 176.953 176.953 176.236 0.717 RESID 90 (P): CA 62.511 62.511 62.529 -0.018 RESID 90 (P): CB 31.228 31.228 32.468 -1.240 RESID 91 (I): N 122.181 122.181 122.084 0.097 RESID 91 (I): C 175.776 175.776 176.119 -0.343 RESID 91 (I): CA 59.711 59.711 59.755 -0.044 RESID 91 (I): CB 37.679 37.679 37.873 -0.194 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.590 0.156 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.054 50.054 50.914 -0.860 RESID 92 (A): CB 17.059 17.059 18.504 -1.445 RESID 92 (A): H 8.260 8.260 8.360 -0.100 RESID 93 (P): C 178.165 178.165 177.179 0.986 RESID 93 (P): CA 63.580 63.580 64.458 -0.878 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.674 8.601 RESID 94 (G): C 174.269 174.269 174.078 0.191 RESID 94 (G): CA 44.895 44.895 44.954 -0.059 RESID 94 (G): H 8.610 8.610 8.119 0.491 RESID 95 (Q): N 120.052 120.052 118.537 1.515 RESID 95 (Q): C 175.195 175.195 175.101 0.094 RESID 95 (Q): CA 54.175 54.175 54.338 -0.163 RESID 95 (Q): CB 28.925 28.925 31.448 -2.523 RESID 95 (Q): H 7.785 7.785 7.883 -0.098 RESID 96 (M): N 121.572 121.572 120.239 1.333 RESID 96 (M): C 176.072 176.072 175.443 0.629 RESID 96 (M): CA 54.297 54.297 54.260 0.037 RESID 96 (M): CB 33.491 33.491 35.133 -1.643 RESID 96 (M): H 8.414 8.414 8.399 0.015 RESID 97 (R): N 123.907 123.907 126.852 -2.945 RESID 97 (R): C 174.875 174.875 175.850 -0.975 RESID 97 (R): CA 54.851 54.851 56.552 -1.701 RESID 97 (R): CB 29.102 29.102 31.463 -2.361 RESID 97 (R): H 8.664 8.664 8.583 0.081 RESID 98 (E): N 123.482 123.482 125.031 -1.549 RESID 98 (E): C 174.698 174.698 175.186 -0.488 RESID 98 (E): CA 53.830 53.830 54.878 -1.048 RESID 98 (E): CB 28.870 28.870 29.764 -0.894 RESID 98 (E): H 8.642 8.642 8.735 -0.093 RESID 99 (P): C 177.311 177.311 176.538 0.773 RESID 99 (P): CA 62.255 62.255 62.059 0.196 RESID 100 (R): N 122.208 122.208 120.606 1.602 RESID 100 (R): C 178.541 178.541 178.548 -0.007 RESID 100 (R): CA 52.801 52.801 55.187 -2.386 RESID 100 (R): CB 29.642 29.642 31.795 -2.153 RESID 100 (R): H 9.697 9.697 8.654 1.043 RESID 101 (G): N 117.170 117.170 109.275 7.895 RESID 101 (G): C 176.082 176.082 176.097 -0.015 RESID 101 (G): CA 48.020 48.020 47.385 0.635 RESID 101 (G): H 11.573 11.573 9.248 2.325 RESID 102 (S): N 115.094 115.094 115.563 -0.469 RESID 102 (S): C 176.937 176.937 175.818 1.119 RESID 102 (S): CA 60.434 60.434 61.146 -0.712 RESID 102 (S): CB 61.273 61.273 62.277 -1.004 RESID 102 (S): H 9.196 9.196 8.427 0.769 RESID 103 (D): N 123.328 123.328 123.785 -0.457 RESID 103 (D): C 179.792 179.792 178.070 1.722 RESID 103 (D): CA 56.436 56.436 57.043 -0.607 RESID 103 (D): CB 40.620 40.620 40.385 0.235 RESID 103 (D): H 7.310 7.310 7.357 -0.047 RESID 104 (I): N 126.102 126.102 119.027 7.075 RESID 104 (I): C 172.720 172.720 176.514 -3.794 RESID 104 (I): CA 65.307 65.307 64.002 1.305 RESID 104 (I): CB 35.733 35.733 37.444 -1.711 RESID 104 (I): H 7.372 7.372 7.453 -0.081 RESID 105 (A): N 112.554 112.554 118.255 -5.701 RESID 105 (A): C 177.247 177.247 177.569 -0.322 RESID 105 (A): CA 50.100 50.100 51.631 -1.531 RESID 105 (A): CB 17.583 17.583 19.130 -1.547 RESID 105 (A): H 6.904 6.904 7.552 -0.648 RESID 106 (G): N 102.538 102.538 106.868 -4.330 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.741 -0.814 RESID 106 (G): H 6.898 6.898 7.263 -0.365 RESID 107 (T): N 113.544 113.544 114.902 -1.358 RESID 107 (T): C 177.016 177.016 175.791 1.225 RESID 107 (T): CA 63.516 63.516 64.993 -1.476 RESID 107 (T): CB 68.163 68.163 68.909 -0.746 RESID 107 (T): H 8.163 8.163 7.930 0.233 RESID 108 (T): N 106.573 106.573 111.988 -5.415 RESID 108 (T): C 173.268 173.268 173.976 -0.708 RESID 108 (T): CA 60.605 60.605 61.748 -1.143 RESID 108 (T): CB 68.841 68.841 69.751 -0.909 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 116.143 -3.607 RESID 109 (S): C 174.094 174.094 173.183 0.911 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.687 1.208 RESID 109 (S): H 7.060 7.060 7.918 -0.858 RESID 110 (T): N 113.004 113.004 116.833 -3.829 RESID 110 (T): C 175.876 175.876 175.447 0.429 RESID 110 (T): CA 59.162 59.162 61.644 -2.482 RESID 110 (T): CB 70.769 70.769 70.222 0.547 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.706 -2.739 RESID 111 (L): C 178.174 178.174 178.167 0.007 RESID 111 (L): CA 56.860 56.860 58.222 -1.363 RESID 111 (L): CB 39.984 39.984 41.521 -1.537 RESID 111 (L): H 8.741 8.741 8.601 0.140 RESID 112 (Q): N 116.024 116.024 117.827 -1.803 RESID 112 (Q): C 179.694 179.694 177.920 1.774 RESID 112 (Q): CA 59.104 59.104 59.678 -0.574 RESID 112 (Q): CB 26.831 26.831 27.739 -0.908 RESID 112 (Q): H 8.081 8.081 8.725 -0.643 RESID 113 (E): N 121.141 121.141 118.655 2.486 RESID 113 (E): C 177.759 177.759 179.051 -1.292 RESID 113 (E): CA 58.358 58.358 59.349 -0.991 RESID 113 (E): CB 28.283 28.283 28.681 -0.398 RESID 113 (E): H 7.593 7.593 8.472 -0.879 RESID 114 (Q): N 118.198 118.198 119.593 -1.395 RESID 114 (Q): C 178.242 178.242 178.769 -0.527 RESID 114 (Q): CA 59.583 59.583 59.368 0.215 RESID 114 (Q): CB 26.944 26.944 28.907 -1.963 RESID 114 (Q): H 7.933 7.933 8.197 -0.264 RESID 115 (I): N 118.448 118.448 120.030 -1.582 RESID 115 (I): C 179.560 179.560 178.149 1.411 RESID 115 (I): CA 65.155 65.155 64.950 0.205 RESID 115 (I): CB 37.279 37.279 37.730 -0.451 RESID 115 (I): H 8.568 8.568 8.630 -0.062 RESID 116 (G): N 111.302 111.302 107.982 3.320 RESID 116 (G): C 176.050 176.050 176.783 -0.733 RESID 116 (G): CA 46.771 46.771 46.913 -0.142 RESID 116 (G): H 8.091 8.091 8.211 -0.120 RESID 117 (W): N 121.876 121.876 123.467 -1.591 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.706 1.915 RESID 117 (W): CB 26.857 26.857 29.312 -2.455 RESID 117 (W): H 8.199 8.199 8.047 0.152 RESID 118 (M): N 116.528 116.528 117.687 -1.159 RESID 118 (M): C 177.384 177.384 177.263 0.121 RESID 118 (M): CA 59.275 59.275 58.842 0.433 RESID 118 (M): CB 33.959 33.959 33.047 0.912 RESID 118 (M): H 8.442 8.442 8.349 0.093 RESID 119 (T): N 105.036 105.036 109.347 -4.311 RESID 119 (T): C 173.698 173.698 174.465 -0.767 RESID 119 (T): CA 60.667 60.667 61.478 -0.811 RESID 119 (T): CB 69.513 69.513 69.640 -0.127 RESID 119 (T): H 7.840 7.840 7.844 -0.004 RESID 120 (H): N 123.828 123.828 123.712 0.116 RESID 120 (H): CA 56.865 56.865 57.214 -0.349 RESID 120 (H): CB 28.064 28.064 31.157 -3.093 RESID 120 (H): H 7.160 7.160 7.747 -0.587 RESID 121 (N): N 119.862 119.862 120.681 -0.819 RESID 121 (N): C 172.676 172.676 174.036 -1.360 RESID 121 (N): CA 48.832 48.832 51.361 -2.529 RESID 121 (N): CB 39.097 39.097 38.445 0.652 RESID 121 (N): H 7.310 7.310 8.152 -0.842 RESID 123 (P): C 177.534 177.534 176.228 1.306 RESID 123 (P): CA 63.741 63.741 63.181 0.561 RESID 123 (P): CB 31.775 31.775 32.214 -0.439 RESID 124 (I): N 122.925 122.925 122.350 0.575 RESID 124 (I): C 176.283 176.283 174.697 1.586 RESID 124 (I): CA 58.730 58.730 58.029 0.701 RESID 124 (I): CB 37.233 37.233 38.385 -1.151 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.956 -0.088 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 30.039 -2.257 RESID 126 (V): N 116.272 116.272 119.086 -2.814 RESID 126 (V): C 176.584 176.584 177.218 -0.634 RESID 126 (V): CA 65.369 65.369 65.549 -0.180 RESID 126 (V): CB 29.835 29.835 30.657 -0.822 RESID 126 (V): H 8.968 8.968 8.041 0.927 RESID 127 (G): N 106.453 106.453 108.293 -1.840 RESID 127 (G): C 174.703 174.703 175.631 -0.928 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.354 -0.705 RESID 128 (E): N 121.659 121.659 122.050 -0.391 RESID 128 (E): C 179.564 179.564 178.790 0.774 RESID 128 (E): CA 57.803 57.803 58.969 -1.167 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.077 1.442 RESID 129 (I): C 176.160 176.160 177.314 -1.154 RESID 129 (I): CA 64.796 64.796 64.954 -0.158 RESID 129 (I): CB 37.048 37.048 37.578 -0.530 RESID 129 (I): H 7.994 7.994 7.933 0.061 RESID 130 (Y): N 117.160 117.160 119.467 -2.307 RESID 130 (Y): C 178.253 178.253 177.085 1.168 RESID 130 (Y): CA 55.169 55.169 59.827 -4.658 RESID 130 (Y): CB 35.832 35.832 37.791 -1.959 RESID 130 (Y): H 7.161 7.161 7.635 -0.474 RESID 131 (K): N 116.788 116.788 119.503 -2.715 RESID 131 (K): C 177.725 177.725 178.557 -0.832 RESID 131 (K): CA 59.987 59.987 59.766 0.221 RESID 131 (K): CB 31.065 31.065 32.155 -1.090 RESID 131 (K): H 7.892 7.892 7.814 0.078 RESID 132 (R): N 118.026 118.026 119.622 -1.596 RESID 132 (R): C 179.174 179.174 178.727 0.447 RESID 132 (R): CA 59.443 59.443 59.550 -0.106 RESID 132 (R): CB 28.352 28.352 30.009 -1.657 RESID 132 (R): H 7.443 7.443 7.767 -0.324 RESID 133 (W): N 122.221 122.221 118.568 3.653 RESID 133 (W): C 178.412 178.412 178.946 -0.534 RESID 133 (W): CA 57.964 57.964 58.834 -0.870 RESID 133 (W): CB 28.473 28.473 28.595 -0.122 RESID 133 (W): H 7.838 7.838 7.540 0.298 RESID 134 (I): N 119.651 119.651 120.000 -0.349 RESID 134 (I): C 178.206 178.206 178.254 -0.048 RESID 134 (I): CA 64.967 64.967 65.773 -0.806 RESID 134 (I): CB 36.899 36.899 37.452 -0.553 RESID 134 (I): H 8.356 8.356 7.904 0.452 RESID 135 (I): N 121.563 121.563 120.004 1.559 RESID 135 (I): C 178.458 178.458 178.066 0.392 RESID 135 (I): CA 65.746 65.746 65.355 0.391 RESID 135 (I): CB 36.587 36.587 37.678 -1.091 RESID 135 (I): H 8.721 8.721 8.116 0.605 RESID 136 (L): N 122.910 122.910 120.901 2.009 RESID 136 (L): C 180.667 180.667 178.816 1.851 RESID 136 (L): CA 58.362 58.362 58.026 0.336 RESID 136 (L): CB 40.278 40.278 41.362 -1.085 RESID 136 (L): H 8.195 8.195 8.203 -0.008 RESID 137 (G): N 108.300 108.300 106.741 1.559 RESID 137 (G): C 175.559 175.559 176.093 -0.534 RESID 137 (G): CA 47.114 47.114 47.129 -0.015 RESID 137 (G): H 8.104 8.104 7.975 0.129 RESID 138 (L): N 123.101 123.101 122.512 0.589 RESID 138 (L): C 178.850 178.850 178.592 0.258 RESID 138 (L): CA 57.568 57.568 57.709 -0.141 RESID 138 (L): CB 40.986 40.986 41.558 -0.572 RESID 138 (L): H 9.333 9.333 8.300 1.033 RESID 139 (N): N 117.852 117.852 117.606 0.246 RESID 139 (N): C 177.742 177.742 177.307 0.435 RESID 139 (N): CA 56.533 56.533 56.474 0.059 RESID 139 (N): CB 38.540 38.540 38.322 0.218 RESID 139 (N): H 8.600 8.600 8.283 0.317 RESID 140 (K): N 119.693 119.693 120.510 -0.817 RESID 140 (K): C 178.941 178.941 178.942 -0.001 RESID 140 (K): CA 59.532 59.532 58.386 1.146 RESID 140 (K): CB 31.590 31.590 31.925 -0.335 RESID 140 (K): H 7.498 7.498 7.515 -0.017 RESID 141 (I): N 120.496 120.496 120.328 0.168 RESID 141 (I): C 178.242 178.242 177.129 1.113 RESID 141 (I): CA 64.715 64.715 65.243 -0.528 RESID 141 (I): CB 37.361 37.361 37.792 -0.431 RESID 141 (I): H 7.830 7.830 7.722 0.108 RESID 142 (V): N 118.907 118.907 120.806 -1.899 RESID 142 (V): C 178.837 178.837 177.815 1.022 RESID 142 (V): CA 65.073 65.073 65.872 -0.799 RESID 142 (V): CB 30.815 30.815 31.960 -1.145 RESID 142 (V): H 8.405 8.405 8.066 0.339 RESID 143 (R): N 118.053 118.053 118.707 -0.654 RESID 143 (R): C 177.905 177.905 178.177 -0.272 RESID 143 (R): CA 57.985 57.985 58.825 -0.840 RESID 143 (R): CB 29.022 29.022 30.420 -1.398 RESID 143 (R): H 7.497 7.497 8.049 -0.552 RESID 144 (M): N 117.938 117.938 118.938 -1.000 RESID 144 (M): C 177.038 177.038 176.740 0.298 RESID 144 (M): CA 57.002 57.002 58.368 -1.366 RESID 144 (M): CB 31.937 31.937 33.903 -1.966 RESID 144 (M): H 7.794 7.794 7.584 0.210 RESID 145 (Y): N 117.996 117.996 118.507 -0.511 RESID 145 (Y): C 175.823 175.823 175.103 0.720 RESID 145 (Y): CA 58.392 58.392 58.042 0.350 RESID 145 (Y): CB 38.055 38.055 34.771 3.284 RESID 145 (Y): H 7.957 7.957 7.862 0.095 RESID 146 (S): N 117.703 117.703 117.294 0.409 RESID 146 (S): CA 55.843 55.843 58.415 -2.572 RESID 146 (S): CB 62.819 62.819 63.579 -0.760 RESID 146 (S): H 7.816 7.816 8.460 -0.644 RESID 147 (P): C 177.307 177.307 175.664 1.643 RESID 147 (P): CA 62.982 62.982 64.090 -1.108 RESID 147 (P): CB 31.105 31.105 32.035 -0.930 RESID 148 (T): N 114.189 114.189 114.046 0.143 RESID 148 (T): C 174.384 174.384 173.062 1.322 RESID 148 (T): CA 61.754 61.754 60.951 0.803 RESID 148 (T): CB 69.126 69.126 69.959 -0.833 RESID 148 (T): H 8.243 8.243 7.947 0.296 RESID 149 (S): N 118.039 118.039 117.023 1.016 RESID 149 (S): C 176.049 176.049 173.315 2.734 RESID 149 (S): CA 57.084 57.084 57.481 -0.397 RESID 149 (S): CB 63.773 63.773 63.986 -0.213 RESID 149 (S): H 8.209 8.209 8.445 -0.236 RESID 150 (I): N 123.218 123.218 124.908 -1.690 RESID 150 (I): C 175.838 175.838 174.917 0.921 RESID 150 (I): CA 61.409 61.409 61.680 -0.271 RESID 150 (I): CB 37.304 37.304 37.805 -0.501 RESID 150 (I): H 8.462 8.462 8.644 -0.182 RESID 151 (L): N 120.025 120.025 123.459 -3.434 RESID 151 (L): C 177.716 177.716 177.151 0.565 RESID 151 (L): CA 56.064 56.064 57.551 -1.488 RESID 151 (L): CB 40.557 40.557 42.126 -1.569 RESID 151 (L): H 7.571 7.571 8.367 -0.796 RESID 152 (D): N 116.908 116.908 115.538 1.370 RESID 152 (D): C 175.895 175.895 176.276 -0.381 RESID 152 (D): CA 53.746 53.746 53.060 0.686 RESID 152 (D): CB 41.286 41.286 40.314 0.972 RESID 152 (D): H 7.630 7.630 8.392 -0.762 RESID 153 (I): N 122.319 122.319 123.923 -1.604 RESID 153 (I): C 173.853 173.853 174.817 -0.964 RESID 153 (I): CA 59.638 59.638 60.855 -1.217 RESID 153 (I): CB 34.747 34.747 35.786 -1.039 RESID 153 (I): H 7.403 7.403 7.523 -0.120 RESID 154 (R): N 124.387 124.387 126.174 -1.787 RESID 154 (R): C 175.827 175.827 175.113 0.714 RESID 154 (R): CA 53.765 53.765 53.963 -0.198 RESID 154 (R): CB 31.680 31.680 32.736 -1.056 RESID 154 (R): H 8.139 8.139 7.888 0.251 RESID 155 (Q): N 127.249 127.249 125.568 1.681 RESID 155 (Q): C 177.138 177.138 176.294 0.844 RESID 155 (Q): CA 55.402 55.402 56.214 -0.812 RESID 155 (Q): CB 26.369 26.369 29.041 -2.672 RESID 155 (Q): H 7.672 7.672 7.685 -0.013 RESID 156 (G): N 116.938 116.938 113.553 3.385 RESID 156 (G): C 173.487 173.487 174.868 -1.381 RESID 156 (G): CA 44.636 44.636 43.386 1.250 RESID 156 (G): H 9.758 9.758 8.975 0.783 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.688 0.542 RESID 157 (P): CB 29.734 29.734 32.164 -2.430 RESID 158 (K): N 115.461 115.461 117.083 -1.622 RESID 158 (K): C 175.647 175.647 175.818 -0.171 RESID 158 (K): CA 53.583 53.583 55.264 -1.681 RESID 158 (K): CB 31.253 31.253 33.160 -1.907 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.556 4.539 RESID 159 (E): C 174.613 174.613 174.843 -0.230 RESID 159 (E): CA 53.043 53.043 53.687 -0.644 RESID 159 (E): CB 30.960 30.960 30.339 0.621 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 124.887 3.400 RESID 161 (F): C 176.802 176.802 176.926 -0.124 RESID 161 (F): CA 62.535 62.535 62.384 0.151 RESID 161 (F): CB 38.448 38.448 39.754 -1.306 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.433 -1.421 RESID 162 (R): C 177.306 177.306 177.813 -0.507 RESID 162 (R): CA 59.309 59.309 59.080 0.229 RESID 162 (R): CB 28.973 28.973 28.999 -0.026 RESID 162 (R): H 8.971 8.971 8.286 0.685 RESID 163 (D): N 119.311 119.311 120.187 -0.876 RESID 163 (D): C 178.200 178.200 177.480 0.720 RESID 163 (D): CA 56.674 56.674 56.600 0.074 RESID 163 (D): CB 39.404 39.404 40.831 -1.427 RESID 163 (D): H 6.904 6.904 7.771 -0.867 RESID 164 (Y): N 124.751 124.751 121.789 2.962 RESID 164 (Y): C 175.827 175.827 177.610 -1.783 RESID 164 (Y): CA 59.022 59.022 60.876 -1.853 RESID 164 (Y): CB 37.334 37.334 38.218 -0.884 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.895 1.556 RESID 165 (V): C 177.809 177.809 177.698 0.111 RESID 165 (V): CA 65.890 65.890 66.798 -0.908 RESID 165 (V): CB 30.516 30.516 31.088 -0.572 RESID 165 (V): H 8.199 8.199 7.973 0.226 RESID 166 (D): N 117.911 117.911 119.439 -1.528 RESID 166 (D): C 178.810 178.810 178.588 0.222 RESID 166 (D): CA 57.211 57.211 57.388 -0.177 RESID 166 (D): CB 40.419 40.419 40.592 -0.173 RESID 166 (D): H 7.436 7.436 7.764 -0.328 RESID 167 (R): N 119.417 119.417 119.478 -0.061 RESID 167 (R): C 178.956 178.956 178.865 0.091 RESID 167 (R): CA 59.500 59.500 58.976 0.524 RESID 167 (R): CB 29.748 29.748 29.863 -0.115 RESID 167 (R): H 7.846 7.846 7.911 -0.065 RESID 168 (F): N 124.802 124.802 121.675 3.127 RESID 168 (F): C 177.173 177.173 177.028 0.145 RESID 168 (F): CA 61.738 61.738 61.916 -0.179 RESID 168 (F): CB 38.397 38.397 38.777 -0.380 RESID 168 (F): H 8.937 8.937 8.582 0.355 RESID 169 (Y): N 116.773 116.773 119.517 -2.744 RESID 169 (Y): C 178.933 178.933 177.344 1.589 RESID 169 (Y): CA 62.795 62.795 61.839 0.956 RESID 169 (Y): CB 36.463 36.463 38.607 -2.144 RESID 169 (Y): H 8.588 8.588 8.722 -0.134 RESID 170 (K): N 121.137 121.137 119.621 1.516 RESID 170 (K): C 179.460 179.460 178.979 0.481 RESID 170 (K): CA 59.469 59.469 59.876 -0.406 RESID 170 (K): CB 31.416 31.416 32.321 -0.905 RESID 170 (K): H 8.188 8.188 8.353 -0.165 RESID 171 (T): N 117.164 117.164 116.321 0.843 RESID 171 (T): C 175.757 175.757 176.550 -0.793 RESID 171 (T): CA 65.985 65.985 66.169 -0.184 RESID 171 (T): CB 67.866 67.866 68.648 -0.782 RESID 171 (T): H 7.593 7.593 7.865 -0.272 RESID 172 (L): N 122.652 122.652 122.585 0.067 RESID 172 (L): C 178.272 178.272 178.092 0.180 RESID 172 (L): CA 57.093 57.093 57.466 -0.373 RESID 172 (L): CB 41.061 41.061 41.396 -0.335 RESID 172 (L): H 7.822 7.822 8.073 -0.251 RESID 173 (R): N 116.836 116.836 117.828 -0.992 RESID 173 (R): C 177.861 177.861 177.682 0.179 RESID 173 (R): CA 57.454 57.454 58.056 -0.602 RESID 173 (R): CB 28.836 28.836 29.588 -0.752 RESID 173 (R): H 7.868 7.868 7.921 -0.053 RESID 174 (A): N 122.072 122.072 118.832 3.240 RESID 174 (A): C 178.754 178.754 177.278 1.476 RESID 174 (A): CA 53.140 53.140 52.287 0.853 RESID 174 (A): CB 17.696 17.696 19.132 -1.436 RESID 174 (A): H 7.502 7.502 7.242 0.260 RESID 175 (E): N 118.608 118.608 119.438 -0.830 RESID 175 (E): CA 56.862 56.862 55.525 1.337 RESID 175 (E): CB 29.061 29.061 30.558 -1.497 RESID 175 (E): H 7.891 7.891 7.355 0.536 RESID 176 (Q): C 176.010 176.010 174.615 1.395 RESID 176 (Q): CA 55.871 55.871 54.672 1.200 RESID 176 (Q): CB 27.612 27.612 27.096 0.516 RESID 177 (A): N 123.211 123.211 124.824 -1.613 RESID 177 (A): C 177.935 177.935 176.160 1.775 RESID 177 (A): CA 52.492 52.492 50.880 1.611 RESID 177 (A): CB 18.267 18.267 21.558 -3.291 RESID 177 (A): H 7.910 7.910 7.770 0.140 RESID 178 (S): N 114.405 114.405 115.171 -0.766 RESID 178 (S): C 174.829 174.829 176.064 -1.235 RESID 178 (S): CA 57.818 57.818 58.247 -0.429 RESID 178 (S): CB 63.324 63.324 64.686 -1.363 RESID 178 (S): H 8.050 8.050 8.707 -0.657 RESID 179 (Q): N 121.601 121.601 123.771 -2.170 RESID 179 (Q): CA 56.477 56.477 59.546 -3.069 RESID 179 (Q): CB 28.612 28.612 28.515 0.097 RESID 179 (Q): H 8.387 8.387 8.729 -0.342 RESID 182 (K): C 177.038 177.038 178.778 -1.740 RESID 183 (N): N 119.440 119.440 118.892 0.548 RESID 183 (N): C 175.535 175.535 177.092 -1.557 RESID 183 (N): CA 53.510 53.510 56.049 -2.539 RESID 183 (N): CB 38.063 38.063 38.262 -0.199 RESID 183 (N): H 8.361 8.361 8.270 0.091 RESID 184 (A): N 123.874 123.874 122.126 1.748 RESID 184 (A): C 178.395 178.395 179.467 -1.072 RESID 184 (A): CA 53.252 53.252 55.103 -1.851 RESID 184 (A): CB 18.013 18.013 18.323 -0.310 RESID 184 (A): H 8.113 8.113 7.620 0.493 RESID 185 (A): N 122.374 122.374 121.259 1.115 RESID 185 (A): C 179.011 179.011 179.394 -0.383 RESID 185 (A): CA 52.991 52.991 55.594 -2.603 RESID 185 (A): CB 17.509 17.509 18.456 -0.947 RESID 185 (A): H 8.228 8.228 7.857 0.371 RESID 186 (T): N 114.868 114.868 111.388 3.480 RESID 186 (T): C 175.524 175.524 176.587 -1.063 RESID 186 (T): CA 64.805 64.805 65.901 -1.096 RESID 186 (T): CB 68.599 68.599 68.812 -0.213 RESID 186 (T): H 8.065 8.065 8.013 0.052 RESID 187 (E): N 120.429 120.429 121.087 -0.658 RESID 187 (E): C 177.966 177.966 177.776 0.190 RESID 187 (E): CA 59.121 59.121 58.619 0.502 RESID 187 (E): CB 28.388 28.388 30.295 -1.907 RESID 187 (E): H 8.501 8.501 8.158 0.343 RESID 188 (T): N 113.138 113.138 110.007 3.131 RESID 188 (T): C 176.432 176.432 175.885 0.547 RESID 188 (T): CA 64.518 64.518 63.374 1.143 RESID 188 (T): CB 68.412 68.412 70.476 -2.064 RESID 188 (T): H 7.655 7.655 8.190 -0.535 RESID 189 (L): N 123.675 123.675 124.857 -1.182 RESID 189 (L): C 177.464 177.464 177.739 -0.275 RESID 189 (L): CA 57.020 57.020 57.940 -0.919 RESID 189 (L): CB 41.061 41.061 41.751 -0.690 RESID 189 (L): H 7.774 7.774 7.791 -0.017 RESID 190 (L): N 119.986 119.986 119.374 0.612 RESID 190 (L): C 180.380 180.380 177.897 2.483 RESID 190 (L): CA 57.020 57.020 57.358 -0.338 RESID 190 (L): CB 40.622 40.622 41.237 -0.615 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.651 2.553 RESID 191 (V): C 177.419 177.419 178.825 -1.406 RESID 191 (V): CA 65.633 65.633 65.391 0.242 RESID 191 (V): CB 30.956 30.956 31.709 -0.753 RESID 191 (V): H 7.362 7.362 7.450 -0.088 RESID 192 (Q): N 117.410 117.410 121.345 -3.935 RESID 192 (Q): C 177.688 177.688 177.709 -0.021 RESID 192 (Q): CA 58.390 58.390 58.569 -0.179 RESID 192 (Q): CB 27.993 27.993 28.632 -0.639 RESID 192 (Q): H 7.833 7.833 8.580 -0.747 RESID 193 (N): N 115.828 115.828 115.248 0.580 RESID 193 (N): C 174.885 174.885 173.974 0.911 RESID 193 (N): CA 52.412 52.412 52.791 -0.379 RESID 193 (N): CB 37.762 37.762 39.203 -1.441 RESID 193 (N): H 7.754 7.754 8.452 -0.698 RESID 194 (A): N 124.973 124.973 122.554 2.419 RESID 194 (A): C 175.707 175.707 176.823 -1.116 RESID 194 (A): CA 51.299 51.299 51.941 -0.642 RESID 194 (A): CB 17.899 17.899 19.652 -1.753 RESID 194 (A): H 7.223 7.223 7.471 -0.248 RESID 195 (N): N 119.681 119.681 119.675 0.006 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.168 -1.191 RESID 195 (N): CB 34.826 34.826 37.580 -2.754 RESID 195 (N): H 8.998 8.998 8.180 0.818 RESID 196 (P): C 178.957 178.957 178.179 0.778 RESID 196 (P): CA 66.313 66.313 66.053 0.260 RESID 196 (P): CB 31.188 31.188 31.800 -0.612 RESID 197 (D): N 115.972 115.972 116.389 -0.417 RESID 197 (D): C 179.114 179.114 178.324 0.790 RESID 197 (D): CA 56.882 56.882 56.291 0.591 RESID 197 (D): CB 40.323 40.323 40.725 -0.402 RESID 197 (D): H 7.626 7.626 9.009 -1.383 RESID 198 (C): N 116.920 116.920 120.068 -3.148 RESID 198 (C): C 176.548 176.548 176.003 0.545 RESID 198 (C): CA 63.112 63.112 61.558 1.554 RESID 198 (C): CB 27.065 27.065 27.715 -0.650 RESID 198 (C): H 8.484 8.484 8.175 0.309 RESID 199 (K): N 122.047 122.047 121.158 0.889 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.599 0.804 RESID 200 (T): N 113.368 113.368 112.650 0.718 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.411 -0.106 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.436 -1.264 RESID 202 (L): C 180.658 180.658 178.974 1.684 RESID 202 (L): CA 57.088 57.088 57.717 -0.629 RESID 202 (L): CB 40.987 40.987 41.436 -0.449 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.412 0.952 RESID 203 (K): C 178.347 178.347 177.106 1.241 RESID 203 (K): CA 58.297 58.297 57.906 0.391 RESID 203 (K): CB 30.704 30.704 32.575 -1.871 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.028 -0.519 RESID 204 (A): C 178.811 178.811 177.607 1.204 RESID 204 (A): CA 52.929 52.929 51.779 1.150 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.252 -1.686 RESID 205 (L): C 178.468 178.468 177.516 0.952 RESID 205 (L): CA 55.890 55.890 54.113 1.777 RESID 205 (L): CB 41.396 41.396 42.794 -1.398 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.525 -2.548 RESID 206 (G): C 171.732 171.732 175.016 -3.284 RESID 206 (G): CA 43.912 43.912 44.310 -0.398 RESID 206 (G): H 7.392 7.392 8.412 -1.020 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.987 3.003 RESID 208 (G): C 174.548 174.548 173.580 0.968 RESID 208 (G): CA 44.911 44.911 44.448 0.463 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 123.971 -0.300 RESID 209 (A): C 177.737 177.737 177.244 0.493 RESID 209 (A): CA 52.003 52.003 52.580 -0.577 RESID 209 (A): CB 18.649 18.649 19.640 -0.991 RESID 209 (A): H 7.060 7.060 7.625 -0.565 RESID 210 (T): N 113.573 113.573 117.176 -3.603 RESID 210 (T): C 175.876 175.876 175.718 0.158 RESID 210 (T): CA 59.969 59.969 61.065 -1.096 RESID 210 (T): CB 70.921 70.921 70.156 0.765 RESID 210 (T): H 8.509 8.509 8.050 0.459 RESID 211 (L): N 122.818 122.818 125.307 -2.489 RESID 211 (L): C 179.156 179.156 178.387 0.769 RESID 211 (L): CA 57.717 57.717 58.502 -0.785 RESID 211 (L): CB 40.094 40.094 41.639 -1.545 RESID 211 (L): H 8.808 8.808 8.769 0.039 RESID 212 (E): N 117.954 117.954 118.417 -0.463 RESID 212 (E): C 179.562 179.562 178.996 0.566 RESID 212 (E): CA 59.912 59.912 60.095 -0.183 RESID 212 (E): CB 28.175 28.175 28.836 -0.661 RESID 212 (E): H 8.486 8.486 8.944 -0.458 RESID 213 (E): N 120.923 120.923 119.166 1.757 RESID 213 (E): C 180.145 180.145 179.217 0.928 RESID 213 (E): CA 59.008 59.008 59.343 -0.335 RESID 213 (E): CB 28.702 28.702 29.327 -0.625 RESID 213 (E): H 7.686 7.686 7.443 0.243 RESID 214 (M): N 120.367 120.367 119.093 1.274 RESID 214 (M): C 177.479 177.479 178.403 -0.924 RESID 214 (M): CA 59.799 59.799 59.771 0.028 RESID 214 (M): CB 32.189 32.189 32.685 -0.496 RESID 214 (M): H 8.438 8.438 8.437 0.001 RESID 215 (M): N 117.265 117.265 119.320 -2.055 RESID 215 (M): C 179.727 179.727 178.174 1.553 RESID 215 (M): CA 58.940 58.940 58.517 0.423 RESID 215 (M): CB 31.807 31.807 32.082 -0.275 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 115.192 1.873 RESID 216 (T): C 176.723 176.723 177.236 -0.513 RESID 216 (T): CA 66.075 66.075 66.679 -0.604 RESID 216 (T): CB 68.120 68.120 68.657 -0.537 RESID 216 (T): H 8.238 8.238 8.004 0.234 RESID 217 (A): N 123.284 123.284 124.563 -1.279 RESID 217 (A): C 179.598 179.598 178.604 0.994 RESID 217 (A): CA 54.428 54.428 54.435 -0.007 RESID 217 (A): CB 18.026 18.026 18.529 -0.503 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.314 -4.996 RESID 218 (C): C 175.569 175.569 174.059 1.510 RESID 218 (C): CA 59.945 59.945 57.883 2.062 RESID 218 (C): CB 27.627 27.627 28.188 -0.561 RESID 218 (C): H 7.318 7.318 7.662 -0.344 RESID 219 (Q): N 122.549 122.549 121.531 1.018 RESID 219 (Q): C 176.515 176.515 176.305 0.210 RESID 219 (Q): CA 57.863 57.863 57.310 0.553 RESID 219 (Q): CB 27.685 27.685 28.912 -1.226 RESID 219 (Q): H 7.437 7.437 7.430 0.007 RESID 220 (G): N 110.115 110.115 113.962 -3.847 RESID 220 (G): C 174.546 174.546 174.042 0.504 RESID 220 (G): CA 44.931 44.931 45.424 -0.493 RESID 220 (G): H 8.555 8.555 8.699 -0.144 N HA C CA CB H RESID 3 (V): -0.387 ----- -0.294 -1.842 -2.165 -0.116 RESID 4 (Q): 0.718 ----- 1.024 0.144 -0.815 -0.258 RESID 5 (N): 0.983 ----- 0.022 -3.441 -0.931 0.034 RESID 6 (L): -2.873 ----- 1.361 -0.237 -1.430 -0.467 RESID 7 (Q): -1.567 ----- -0.085 0.240 -0.516 -0.457 RESID 8 (G): 0.634 ----- 0.247 -0.065 ----- 0.462 RESID 9 (Q): 1.037 ----- -0.325 -1.196 -0.670 -0.182 RESID 10 (M): -1.527 ----- -0.060 -0.620 -0.674 -0.213 RESID 11 (V): -3.633 ----- -0.030 0.307 -1.637 0.049 RESID 12 (H): -1.302 ----- ----- 0.877 0.902 0.141 RESID 13 (Q): -0.969 ----- 0.076 -0.397 0.617 0.158 RESID 14 (A): -2.854 ----- 0.147 -0.496 -1.563 -0.042 RESID 15 (I): -0.328 ----- -1.861 -0.242 -0.673 -0.256 RESID 16 (S): 1.225 ----- -0.006 -0.866 -1.179 -0.021 RESID 17 (P): ----- ----- 0.551 -0.396 -0.710 ----- RESID 18 (R): -0.099 ----- 0.728 -0.184 -0.713 0.252 RESID 19 (T): 1.206 ----- -0.760 -1.160 -0.724 0.223 RESID 20 (L): 0.037 ----- -0.282 -0.776 -1.272 -0.457 RESID 21 (N): -1.275 ----- -0.114 -0.914 -0.550 0.180 RESID 22 (A): -1.227 ----- ----- -0.695 -0.720 -0.345 RESID 23 (W): ----- ----- -2.214 -2.087 -0.552 ----- RESID 24 (V): 0.064 ----- 0.414 0.005 -0.555 0.081 RESID 25 (K): -3.468 ----- 0.039 -1.044 -1.542 0.171 RESID 26 (V): ----- ----- -0.374 -1.192 ----- ----- RESID 27 (V): 1.632 ----- 1.218 -0.863 -0.934 -0.158 RESID 28 (E): 0.993 ----- -0.658 -0.525 -0.558 0.583 RESID 29 (E): -2.163 ----- -0.389 -0.087 -0.364 -0.048 RESID 30 (K): -4.142 ----- 0.933 0.888 1.526 -0.024 RESID 31 (A): 0.013 ----- -3.165 -2.144 -1.886 0.362 RESID 32 (F): -0.107 ----- 0.425 2.771 -1.660 -0.350 RESID 33 (S): -4.984 ----- -1.435 0.250 -0.255 -0.362 RESID 34 (P): ----- ----- 0.203 0.355 -0.990 ----- RESID 35 (E): 0.494 ----- -1.170 -0.666 0.288 -0.254 RESID 36 (V): -2.534 ----- -1.163 -1.511 -0.537 0.161 RESID 37 (I): -0.933 ----- 0.410 0.034 -1.422 -0.079 RESID 38 (P): ----- ----- 1.346 -1.044 -1.758 ----- RESID 39 (M): -0.782 ----- -1.094 -0.013 -0.750 -0.586 RESID 40 (F): -0.111 ----- 1.437 -0.158 -1.230 -0.138 RESID 41 (S): 0.235 ----- 0.348 1.140 ----- 0.330 RESID 42 (A): -0.288 ----- 0.124 -0.284 -1.456 0.275 RESID 44 (S): 0.277 ----- 0.547 -0.055 -0.263 -0.199 RESID 45 (E): 1.929 ----- 0.559 0.197 -1.242 -0.177 RESID 46 (G): 3.511 ----- 0.560 0.175 ----- 0.634 RESID 47 (A): -4.647 ----- 1.167 0.664 -0.152 -0.094 RESID 48 (T): -6.580 ----- -0.099 -0.773 0.492 0.639 RESID 49 (P): ----- ----- -1.556 0.428 -1.921 ----- RESID 50 (Q): -0.885 ----- 0.952 0.672 0.091 -0.008 RESID 51 (D): 0.038 ----- -0.811 -0.108 0.146 0.212 RESID 52 (L): 0.424 ----- -0.016 -0.416 -2.295 -0.269 RESID 53 (N): 0.753 ----- 0.526 -0.059 -1.719 0.214 RESID 54 (T): 2.139 ----- 0.236 -0.122 -1.198 0.358 RESID 55 (M): 0.091 ----- 0.087 0.372 -0.449 -0.079 RESID 56 (L): 0.050 ----- -0.114 -0.477 -1.190 0.467 RESID 57 (N): -1.037 ----- -0.240 -1.562 -1.172 -0.189 RESID 58 (T): -3.282 ----- -0.976 -1.629 -0.159 -0.350 RESID 59 (V): 5.052 ----- -1.006 2.044 -1.287 -0.210 RESID 60 (G): 2.635 ----- -0.851 -2.374 ----- 0.632 RESID 61 (G): 0.486 ----- -1.482 -1.091 ----- -0.192 RESID 62 (H): -2.502 ----- ----- -1.212 0.652 0.394 RESID 63 (Q): -4.882 ----- 1.046 0.326 -1.489 0.358 RESID 64 (A): 0.097 ----- 1.285 -0.604 -1.159 0.155 RESID 65 (A): 0.057 ----- -0.534 -0.506 -1.169 -0.369 RESID 66 (M): -3.056 ----- 1.373 -2.805 -2.905 -0.186 RESID 67 (Q): 1.253 ----- 0.155 -0.789 -1.954 -0.090 RESID 68 (M): 0.977 ----- 0.746 0.647 -0.191 -0.206 RESID 69 (L): 3.207 ----- -0.472 0.510 -0.436 -0.191 RESID 70 (K): -0.682 ----- 0.146 -0.859 -1.465 -0.052 RESID 71 (E): 1.297 ----- 0.115 -0.075 -0.815 0.227 RESID 72 (T): 0.364 ----- -0.529 -0.394 -0.572 0.072 RESID 73 (I): 0.951 ----- -0.736 -0.692 -0.873 -0.249 RESID 74 (N): -0.688 ----- 1.187 -0.954 -1.324 -0.362 RESID 75 (E): 1.902 ----- 0.917 -0.395 -1.019 0.054 RESID 76 (E): 2.147 ----- 0.962 -0.680 -2.307 -0.008 RESID 77 (A): 3.027 ----- -0.694 -0.436 -1.344 0.306 RESID 78 (A): -0.513 ----- 1.131 -0.408 -1.472 -0.238 RESID 79 (E): 2.006 ----- 0.234 -0.971 -1.305 -0.090 RESID 80 (W): -1.376 ----- 1.707 0.617 -0.810 -0.440 RESID 81 (D): 1.119 ----- 0.194 0.264 -1.427 -0.012 RESID 82 (R): 2.344 ----- -0.449 0.527 -0.420 0.375 RESID 83 (L): -0.547 ----- -0.455 -1.744 -0.800 -0.169 RESID 84 (H): 1.671 ----- ----- -0.065 -2.244 -0.097 RESID 85 (P): ----- ----- 0.357 0.213 -1.260 ----- RESID 86 (V): 1.012 ----- 0.904 -0.955 -0.266 -0.133 RESID 87 (H): -0.193 ----- ----- -0.156 -1.771 0.262 RESID 88 (A): -0.627 ----- -0.419 -0.678 -1.077 -0.090 RESID 89 (G): 0.250 ----- -1.687 -0.131 ----- -0.285 RESID 90 (P): ----- ----- 0.717 -0.018 -1.240 ----- RESID 91 (I): 0.097 ----- -0.343 -0.044 -0.194 0.041 RESID 92 (A): 0.156 ----- -1.896 -0.860 -1.445 -0.100 RESID 93 (P): ----- ----- 0.986 -0.878 -1.246 ----- RESID 94 (G): 8.601 ----- 0.191 -0.059 ----- 0.491 RESID 95 (Q): 1.515 ----- 0.094 -0.163 -2.523 -0.098 RESID 96 (M): 1.333 ----- 0.629 0.037 -1.643 0.015 RESID 97 (R): -2.945 ----- -0.975 -1.701 -2.361 0.081 RESID 98 (E): -1.549 ----- -0.488 -1.048 -0.894 -0.093 RESID 99 (P): ----- ----- 0.773 0.196 ----- ----- RESID 100 (R): 1.602 ----- -0.007 -2.386 -2.153 1.043 RESID 101 (G): 7.895 ----- -0.015 0.635 ----- 2.325 RESID 102 (S): -0.469 ----- 1.119 -0.712 -1.004 0.769 RESID 103 (D): -0.457 ----- 1.722 -0.607 0.235 -0.047 RESID 104 (I): 7.075 ----- -3.794 1.305 -1.711 -0.081 RESID 105 (A): -5.701 ----- -0.322 -1.531 -1.547 -0.648 RESID 106 (G): -4.330 ----- -1.769 -0.814 ----- -0.365 RESID 107 (T): -1.358 ----- 1.225 -1.476 -0.746 0.233 RESID 108 (T): -5.415 ----- -0.708 -1.143 -0.909 -0.520 RESID 109 (S): -3.607 ----- 0.911 -3.588 1.208 -0.858 RESID 110 (T): -3.829 ----- 0.429 -2.482 0.547 0.457 RESID 111 (L): -2.739 ----- 0.007 -1.363 -1.537 0.140 RESID 112 (Q): -1.803 ----- 1.774 -0.574 -0.908 -0.643 RESID 113 (E): 2.486 ----- -1.292 -0.991 -0.398 -0.879 RESID 114 (Q): -1.395 ----- -0.527 0.215 -1.963 -0.264 RESID 115 (I): -1.582 ----- 1.411 0.205 -0.451 -0.062 RESID 116 (G): 3.320 ----- -0.733 -0.142 ----- -0.120 RESID 117 (W): -1.591 ----- 0.698 1.915 -2.455 0.152 RESID 118 (M): -1.159 ----- 0.121 0.433 0.912 0.093 RESID 119 (T): -4.311 ----- -0.767 -0.811 -0.127 -0.004 RESID 120 (H): 0.116 ----- ----- -0.349 -3.093 -0.587 RESID 121 (N): -0.819 ----- -1.360 -2.529 0.652 -0.842 RESID 123 (P): ----- ----- 1.306 0.561 -0.439 ----- RESID 124 (I): 0.575 ----- 1.586 0.701 -1.151 -0.376 RESID 125 (P): ----- ----- -0.088 0.385 -2.257 ----- RESID 126 (V): -2.814 ----- -0.634 -0.180 -0.822 0.927 RESID 127 (G): -1.840 ----- -0.928 -0.490 ----- -0.705 RESID 128 (E): -0.391 ----- 0.774 -1.167 -1.051 -0.080 RESID 129 (I): 1.442 ----- -1.154 -0.158 -0.530 0.061 RESID 130 (Y): -2.307 ----- 1.168 -4.658 -1.959 -0.474 RESID 131 (K): -2.715 ----- -0.832 0.221 -1.090 0.078 RESID 132 (R): -1.596 ----- 0.447 -0.106 -1.657 -0.324 RESID 133 (W): 3.653 ----- -0.534 -0.870 -0.122 0.298 RESID 134 (I): -0.349 ----- -0.048 -0.806 -0.553 0.452 RESID 135 (I): 1.559 ----- 0.392 0.391 -1.091 0.605 RESID 136 (L): 2.009 ----- 1.851 0.336 -1.085 -0.008 RESID 137 (G): 1.559 ----- -0.534 -0.015 ----- 0.129 RESID 138 (L): 0.589 ----- 0.258 -0.141 -0.572 1.033 RESID 139 (N): 0.246 ----- 0.435 0.059 0.218 0.317 RESID 140 (K): -0.817 ----- -0.001 1.146 -0.335 -0.017 RESID 141 (I): 0.168 ----- 1.113 -0.528 -0.431 0.108 RESID 142 (V): -1.899 ----- 1.022 -0.799 -1.145 0.339 RESID 143 (R): -0.654 ----- -0.272 -0.840 -1.398 -0.552 RESID 144 (M): -1.000 ----- 0.298 -1.366 -1.966 0.210 RESID 145 (Y): -0.511 ----- 0.720 0.350 3.284 0.095 RESID 146 (S): 0.409 ----- ----- -2.572 -0.760 -0.644 RESID 147 (P): ----- ----- 1.643 -1.108 -0.930 ----- RESID 148 (T): 0.143 ----- 1.322 0.803 -0.833 0.296 RESID 149 (S): 1.016 ----- 2.734 -0.397 -0.213 -0.236 RESID 150 (I): -1.690 ----- 0.921 -0.271 -0.501 -0.182 RESID 151 (L): -3.434 ----- 0.565 -1.488 -1.569 -0.796 RESID 152 (D): 1.370 ----- -0.381 0.686 0.972 -0.762 RESID 153 (I): -1.604 ----- -0.964 -1.217 -1.039 -0.120 RESID 154 (R): -1.787 ----- 0.714 -0.198 -1.056 0.251 RESID 155 (Q): 1.681 ----- 0.844 -0.812 -2.672 -0.013 RESID 156 (G): 3.385 ----- -1.381 1.250 ----- 0.783 RESID 157 (P): ----- ----- -0.487 0.542 -2.430 ----- RESID 158 (K): -1.622 ----- -0.171 -1.681 -1.907 0.442 RESID 159 (E): 4.539 ----- -0.230 -0.644 0.621 -0.620 RESID 160 (P): ----- ----- 0.597 -0.243 -0.570 ----- RESID 161 (F): 3.400 ----- -0.124 0.151 -1.306 0.227 RESID 162 (R): -1.421 ----- -0.507 0.229 -0.026 0.685 RESID 163 (D): -0.876 ----- 0.720 0.074 -1.427 -0.867 RESID 164 (Y): 2.962 ----- -1.783 -1.853 -0.884 -0.079 RESID 165 (V): 1.556 ----- 0.111 -0.908 -0.572 0.226 RESID 166 (D): -1.528 ----- 0.222 -0.177 -0.173 -0.328 RESID 167 (R): -0.061 ----- 0.091 0.524 -0.115 -0.065 RESID 168 (F): 3.127 ----- 0.145 -0.179 -0.380 0.355 RESID 169 (Y): -2.744 ----- 1.589 0.956 -2.144 -0.134 RESID 170 (K): 1.516 ----- 0.481 -0.406 -0.905 -0.165 RESID 171 (T): 0.843 ----- -0.793 -0.184 -0.782 -0.272 RESID 172 (L): 0.067 ----- 0.180 -0.373 -0.335 -0.251 RESID 173 (R): -0.992 ----- 0.179 -0.602 -0.752 -0.053 RESID 174 (A): 3.240 ----- 1.476 0.853 -1.436 0.260 RESID 175 (E): -0.830 ----- ----- 1.337 -1.497 0.536 RESID 176 (Q): ----- ----- 1.395 1.200 0.516 ----- RESID 177 (A): -1.613 ----- 1.775 1.611 -3.291 0.140 RESID 178 (S): -0.766 ----- -1.235 -0.429 -1.363 -0.657 RESID 179 (Q): -2.170 ----- ----- -3.069 0.097 -0.342 RESID 182 (K): ----- ----- -1.740 ----- ----- ----- RESID 183 (N): 0.548 ----- -1.557 -2.539 -0.199 0.091 RESID 184 (A): 1.748 ----- -1.072 -1.851 -0.310 0.493 RESID 185 (A): 1.115 ----- -0.383 -2.603 -0.947 0.371 RESID 186 (T): 3.480 ----- -1.063 -1.096 -0.213 0.052 RESID 187 (E): -0.658 ----- 0.190 0.502 -1.907 0.343 RESID 188 (T): 3.131 ----- 0.547 1.143 -2.064 -0.535 RESID 189 (L): -1.182 ----- -0.275 -0.919 -0.690 -0.017 RESID 190 (L): 0.612 ----- 2.483 -0.338 -0.615 -0.085 RESID 191 (V): 2.553 ----- -1.406 0.242 -0.753 -0.088 RESID 192 (Q): -3.935 ----- -0.021 -0.179 -0.639 -0.747 RESID 193 (N): 0.580 ----- 0.911 -0.379 -1.441 -0.698 RESID 194 (A): 2.419 ----- -1.116 -0.642 -1.753 -0.248 RESID 195 (N): 0.006 ----- -2.384 -1.191 -2.754 0.818 RESID 196 (P): ----- ----- 0.778 0.260 -0.612 ----- RESID 197 (D): -0.417 ----- 0.790 0.591 -0.402 -1.383 RESID 198 (C): -3.148 ----- 0.545 1.554 -0.650 0.309 RESID 199 (K): 0.889 ----- -0.462 0.854 -1.012 0.804 RESID 200 (T): 0.718 ----- -0.140 0.455 -0.106 -0.188 RESID 201 (I): 0.997 ----- 0.118 -0.004 -0.586 -0.341 RESID 202 (L): -1.264 ----- 1.684 -0.629 -0.449 -0.083 RESID 203 (K): 0.952 ----- 1.241 0.391 -1.871 -0.048 RESID 204 (A): -0.519 ----- 1.204 1.150 -1.832 -0.344 RESID 205 (L): -1.686 ----- 0.952 1.777 -1.398 0.136 RESID 206 (G): -2.548 ----- -3.284 -0.398 ----- -1.020 RESID 207 (P): ----- ----- 0.507 -0.902 -1.159 ----- RESID 208 (G): 3.003 ----- 0.968 0.463 ----- 0.371 RESID 209 (A): -0.300 ----- 0.493 -0.577 -0.991 -0.565 RESID 210 (T): -3.603 ----- 0.158 -1.096 0.765 0.459 RESID 211 (L): -2.489 ----- 0.769 -0.785 -1.545 0.039 RESID 212 (E): -0.463 ----- 0.566 -0.183 -0.661 -0.458 RESID 213 (E): 1.757 ----- 0.928 -0.335 -0.625 0.243 RESID 214 (M): 1.274 ----- -0.924 0.028 -0.496 0.001 RESID 215 (M): -2.055 ----- 1.553 0.423 -0.275 0.277 RESID 216 (T): 1.873 ----- -0.513 -0.604 -0.537 0.234 RESID 217 (A): -1.279 ----- 0.994 -0.007 -0.503 -0.276 RESID 218 (C): -4.996 ----- 1.510 2.062 -0.561 -0.344 RESID 219 (Q): 1.018 ----- 0.210 0.553 -1.226 0.007 RESID 220 (G): -3.847 ----- 0.504 -0.493 ----- -0.144 DATA CS_STAT_INFO N RMS: 2.352 ppm Count: 196 Average Difference: 0.150 +/- 2.353 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 206 Average Difference: -0.087 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 214 Average Difference: 0.362 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 196 Average Difference: 0.927 +/- 0.907 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 196 Average Difference: 0.017 +/- 0.432 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.998 4.793 RESID 2 (I): C 175.063 175.063 174.661 0.402 RESID 2 (I): CA 60.065 60.065 59.739 0.326 RESID 2 (I): CB 36.867 36.867 41.215 -4.348 RESID 2 (I): H 8.831 8.831 7.985 0.846 RESID 3 (V): N 123.354 123.354 123.737 -0.383 RESID 3 (V): C 173.617 173.617 173.908 -0.291 RESID 3 (V): CA 58.823 58.823 60.655 -1.832 RESID 3 (V): CB 34.329 34.329 36.489 -2.160 RESID 3 (V): H 8.860 8.860 8.970 -0.110 RESID 4 (Q): N 122.481 122.481 121.660 0.821 RESID 4 (Q): C 176.888 176.888 175.922 0.966 RESID 4 (Q): CA 54.550 54.550 54.408 0.142 RESID 4 (Q): CB 29.830 29.830 30.697 -0.867 RESID 4 (Q): H 8.296 8.296 8.562 -0.266 RESID 5 (N): N 124.947 124.947 123.973 0.974 RESID 5 (N): C 177.119 177.119 177.072 0.047 RESID 5 (N): CA 50.735 50.735 54.105 -3.370 RESID 5 (N): CB 38.044 38.044 38.908 -0.865 RESID 5 (N): H 8.826 8.826 8.806 0.020 RESID 6 (L): N 119.183 119.183 121.899 -2.716 RESID 6 (L): C 178.117 178.117 176.743 1.374 RESID 6 (L): CA 56.988 56.988 57.262 -0.274 RESID 6 (L): CB 40.486 40.486 41.911 -1.425 RESID 6 (L): H 8.105 8.105 8.544 -0.439 RESID 7 (Q): N 116.388 116.388 118.128 -1.740 RESID 7 (Q): C 176.227 176.227 176.322 -0.095 RESID 7 (Q): CA 55.791 55.791 55.509 0.282 RESID 7 (Q): CB 27.704 27.704 28.276 -0.572 RESID 7 (Q): H 7.501 7.501 7.956 -0.455 RESID 8 (G): N 108.183 108.183 107.521 0.662 RESID 8 (G): C 174.173 174.173 173.881 0.292 RESID 8 (G): CA 45.064 45.064 45.149 -0.085 RESID 8 (G): H 8.026 8.026 7.576 0.450 RESID 9 (Q): N 120.487 120.487 119.330 1.157 RESID 9 (Q): C 175.131 175.131 175.471 -0.340 RESID 9 (Q): CA 53.886 53.886 55.029 -1.143 RESID 9 (Q): CB 28.735 28.735 29.384 -0.649 RESID 9 (Q): H 7.851 7.851 8.023 -0.172 RESID 10 (M): N 121.210 121.210 122.671 -1.461 RESID 10 (M): C 175.932 175.932 176.012 -0.080 RESID 10 (M): CA 53.785 53.785 54.339 -0.554 RESID 10 (M): CB 30.347 30.347 31.032 -0.685 RESID 10 (M): H 8.400 8.400 8.622 -0.222 RESID 11 (V): N 120.416 120.416 124.036 -3.620 RESID 11 (V): C 174.205 174.205 174.251 -0.046 RESID 11 (V): CA 59.235 59.235 58.940 0.296 RESID 11 (V): CB 34.596 34.596 36.241 -1.645 RESID 11 (V): H 9.040 9.040 8.996 0.044 RESID 12 (H): N 121.909 121.909 123.210 -1.301 RESID 12 (H): CA 56.870 56.870 56.064 0.806 RESID 12 (H): CB 31.668 31.668 30.748 0.920 RESID 12 (H): H 8.642 8.642 8.500 0.142 RESID 13 (Q): N 126.082 126.082 126.997 -0.915 RESID 13 (Q): C 173.720 173.720 173.694 0.026 RESID 13 (Q): CA 53.626 53.626 54.045 -0.419 RESID 13 (Q): CB 31.475 31.475 30.863 0.612 RESID 13 (Q): H 7.896 7.896 7.726 0.170 RESID 14 (A): N 125.781 125.781 128.693 -2.912 RESID 14 (A): C 178.131 178.131 177.996 0.135 RESID 14 (A): CA 51.739 51.739 52.268 -0.529 RESID 14 (A): CB 18.009 18.009 19.585 -1.577 RESID 14 (A): H 8.247 8.247 8.327 -0.080 RESID 15 (I): N 121.877 121.877 122.209 -0.332 RESID 15 (I): C 174.650 174.650 176.511 -1.861 RESID 15 (I): CA 61.603 61.603 61.845 -0.242 RESID 15 (I): CB 37.613 37.613 38.286 -0.673 RESID 15 (I): H 8.202 8.202 8.468 -0.266 RESID 16 (S): N 123.697 123.697 122.475 1.222 RESID 16 (S): C 174.298 174.298 174.306 -0.008 RESID 16 (S): CA 55.836 55.836 56.696 -0.860 RESID 16 (S): CB 63.057 63.057 64.234 -1.177 RESID 16 (S): H 8.384 8.384 8.405 -0.021 RESID 17 (P): C 178.827 178.827 178.219 0.608 RESID 17 (P): CA 64.869 64.869 65.319 -0.450 RESID 17 (P): CB 31.142 31.142 31.827 -0.685 RESID 18 (R): N 116.504 116.504 117.047 -0.543 RESID 18 (R): C 179.351 179.351 178.300 1.051 RESID 18 (R): CA 58.833 58.833 59.036 -0.203 RESID 18 (R): CB 28.926 28.926 29.752 -0.826 RESID 18 (R): H 7.897 7.897 7.646 0.251 RESID 19 (T): N 119.908 119.908 118.121 1.787 RESID 19 (T): C 175.817 175.817 176.628 -0.811 RESID 19 (T): CA 65.762 65.762 66.943 -1.181 RESID 19 (T): CB 67.762 67.762 68.514 -0.752 RESID 19 (T): H 7.618 7.618 7.388 0.230 RESID 20 (L): N 121.346 121.346 121.311 0.035 RESID 20 (L): C 178.591 178.591 178.858 -0.267 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.412 -0.456 RESID 21 (N): N 116.331 116.331 117.610 -1.279 RESID 21 (N): C 177.526 177.526 177.634 -0.108 RESID 21 (N): CA 55.679 55.679 56.561 -0.882 RESID 21 (N): CB 37.657 37.657 38.202 -0.545 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.747 -1.221 RESID 22 (A): CA 54.428 54.428 55.113 -0.685 RESID 22 (A): CB 17.409 17.409 18.123 -0.714 RESID 22 (A): H 7.702 7.702 8.042 -0.340 RESID 23 (W): C 175.906 175.906 178.107 -2.201 RESID 23 (W): CA 58.122 58.122 60.198 -2.076 RESID 23 (W): CB 29.341 29.341 29.887 -0.545 RESID 24 (V): N 118.480 118.480 118.403 0.077 RESID 24 (V): C 178.306 178.306 177.878 0.428 RESID 24 (V): CA 66.097 66.097 66.076 0.021 RESID 24 (V): CB 30.675 30.675 31.215 -0.540 RESID 24 (V): H 8.221 8.221 8.129 0.092 RESID 25 (K): N 118.035 118.035 121.477 -3.442 RESID 25 (K): C 178.704 178.704 178.622 0.082 RESID 25 (K): CA 58.386 58.386 59.430 -1.044 RESID 25 (K): CB 30.792 30.792 32.317 -1.525 RESID 25 (K): H 7.698 7.698 7.518 0.180 RESID 26 (V): C 177.469 177.469 177.833 -0.364 RESID 26 (V): CA 65.601 65.601 66.772 -1.171 RESID 27 (V): N 120.533 120.533 118.895 1.638 RESID 27 (V): C 179.017 179.017 177.766 1.251 RESID 27 (V): CA 65.302 65.302 66.126 -0.825 RESID 27 (V): CB 29.846 29.846 30.766 -0.920 RESID 27 (V): H 7.246 7.246 7.383 -0.137 RESID 28 (E): N 119.999 119.999 118.959 1.040 RESID 28 (E): C 178.548 178.548 179.171 -0.623 RESID 28 (E): CA 58.829 58.829 59.307 -0.478 RESID 28 (E): CB 28.996 28.996 29.533 -0.537 RESID 28 (E): H 8.163 8.163 7.550 0.613 RESID 29 (E): N 116.358 116.358 118.446 -2.088 RESID 29 (E): C 178.425 178.425 178.766 -0.341 RESID 29 (E): CA 58.042 58.042 58.101 -0.059 RESID 29 (E): CB 29.953 29.953 30.295 -0.342 RESID 29 (E): H 8.002 8.002 8.025 -0.023 RESID 30 (K): N 115.943 115.943 120.064 -4.121 RESID 30 (K): C 176.723 176.723 175.729 0.994 RESID 30 (K): CA 54.979 54.979 54.075 0.903 RESID 30 (K): CB 31.428 31.428 29.890 1.538 RESID 30 (K): H 8.310 8.310 8.305 0.005 RESID 31 (A): N 123.665 123.665 123.555 0.110 RESID 31 (A): C 174.015 174.015 177.012 -2.997 RESID 31 (A): CA 52.642 52.642 54.624 -1.982 RESID 31 (A): CB 16.588 16.588 18.228 -1.640 RESID 31 (A): H 7.781 7.781 7.339 0.442 RESID 32 (F): N 113.862 113.862 113.684 0.178 RESID 32 (F): C 174.661 174.661 174.250 0.411 RESID 32 (F): CA 57.609 57.609 54.660 2.950 RESID 32 (F): CB 36.578 36.578 37.879 -1.301 RESID 32 (F): H 7.179 7.179 7.212 -0.033 RESID 33 (S): N 114.864 114.864 119.778 -4.914 RESID 33 (S): C 173.330 173.330 174.788 -1.458 RESID 33 (S): CA 56.575 56.575 56.391 0.184 RESID 33 (S): CB 62.710 62.710 62.907 -0.197 RESID 33 (S): H 7.105 7.105 7.421 -0.316 RESID 34 (P): C 178.587 178.587 178.401 0.186 RESID 34 (P): CA 65.758 65.758 65.420 0.338 RESID 34 (P): CB 30.853 30.853 31.856 -1.003 RESID 35 (E): N 116.240 116.240 115.670 0.570 RESID 35 (E): C 177.344 177.344 178.482 -1.138 RESID 35 (E): CA 58.325 58.325 58.950 -0.625 RESID 35 (E): CB 28.896 28.896 28.621 0.275 RESID 35 (E): H 8.506 8.506 8.749 -0.243 RESID 36 (V): N 117.206 117.206 119.748 -2.542 RESID 36 (V): C 176.812 176.812 177.980 -1.168 RESID 36 (V): CA 64.643 64.643 66.144 -1.501 RESID 36 (V): CB 30.708 30.708 31.238 -0.530 RESID 36 (V): H 8.179 8.179 8.018 0.161 RESID 37 (I): N 119.576 119.576 120.518 -0.942 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.262 0.032 RESID 37 (I): CB 34.031 34.031 35.465 -1.434 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 178.866 1.342 RESID 38 (P): CA 64.991 64.991 66.021 -1.030 RESID 38 (P): CB 29.647 29.647 31.401 -1.754 RESID 39 (M): N 116.413 116.413 117.177 -0.764 RESID 39 (M): C 177.328 177.328 178.434 -1.106 RESID 39 (M): CA 57.774 57.774 57.490 0.284 RESID 39 (M): CB 31.107 31.107 31.758 -0.651 RESID 39 (M): H 7.024 7.024 7.608 -0.584 RESID 40 (F): N 120.989 120.989 121.136 -0.147 RESID 40 (F): C 178.739 178.739 177.323 1.416 RESID 40 (F): CA 61.458 61.458 61.637 -0.179 RESID 40 (F): CB 37.571 37.571 38.787 -1.216 RESID 40 (F): H 8.736 8.736 8.884 -0.148 RESID 41 (S): N 114.834 114.834 114.608 0.226 RESID 41 (S): C 175.784 175.784 175.441 0.343 RESID 41 (S): CA 61.979 61.979 60.848 1.131 RESID 41 (S): H 8.329 8.329 8.003 0.326 RESID 42 (A): N 122.458 122.458 122.748 -0.290 RESID 42 (A): C 180.324 180.324 180.207 0.117 RESID 42 (A): CA 54.372 54.372 54.654 -0.282 RESID 42 (A): CB 17.418 17.418 18.876 -1.458 RESID 42 (A): H 7.710 7.710 7.434 0.276 RESID 44 (S): N 109.668 109.668 109.398 0.270 RESID 44 (S): C 174.789 174.789 174.238 0.551 RESID 44 (S): CA 57.032 57.032 57.081 -0.049 RESID 44 (S): CB 62.801 62.801 63.058 -0.257 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.675 1.947 RESID 45 (E): C 178.227 178.227 177.669 0.558 RESID 45 (E): CA 57.752 57.752 57.544 0.208 RESID 45 (E): CB 28.288 28.288 29.532 -1.244 RESID 45 (E): H 7.015 7.015 7.190 -0.175 RESID 46 (G): N 115.828 115.828 112.297 3.531 RESID 46 (G): C 174.318 174.318 173.759 0.559 RESID 46 (G): CA 45.438 45.438 45.263 0.175 RESID 46 (G): H 9.212 9.212 8.575 0.637 RESID 47 (A): N 120.284 120.284 124.921 -4.637 RESID 47 (A): C 178.457 178.457 177.261 1.196 RESID 47 (A): CA 52.699 52.699 52.032 0.667 RESID 47 (A): CB 19.291 19.291 19.459 -0.168 RESID 47 (A): H 7.416 7.416 7.506 -0.090 RESID 48 (T): N 109.449 109.449 116.074 -6.625 RESID 48 (T): C 174.625 174.625 174.735 -0.110 RESID 48 (T): CA 59.499 59.499 60.202 -0.703 RESID 48 (T): CB 68.913 68.913 68.344 0.570 RESID 48 (T): H 8.718 8.718 8.085 0.633 RESID 49 (P): C 176.943 176.943 178.445 -1.502 RESID 49 (P): CA 66.751 66.751 66.409 0.342 RESID 49 (P): CB 29.736 29.736 31.619 -1.883 RESID 50 (Q): N 116.424 116.424 117.358 -0.934 RESID 50 (Q): C 178.919 178.919 177.909 1.010 RESID 50 (Q): CA 59.693 59.693 59.034 0.659 RESID 50 (Q): CB 28.084 28.084 27.966 0.118 RESID 50 (Q): H 8.342 8.342 7.922 0.420 RESID 51 (D): N 120.826 120.826 120.797 0.029 RESID 51 (D): C 178.224 178.224 179.035 -0.811 RESID 51 (D): CA 57.228 57.228 57.331 -0.103 RESID 51 (D): CB 40.617 40.617 40.468 0.150 RESID 51 (D): H 7.919 7.919 7.716 0.203 RESID 52 (L): N 120.317 120.317 119.839 0.478 RESID 52 (L): C 178.982 178.982 178.963 0.019 RESID 52 (L): CA 57.690 57.690 58.117 -0.427 RESID 52 (L): CB 39.442 39.442 41.743 -2.301 RESID 52 (L): H 8.039 8.039 8.309 -0.270 RESID 53 (N): N 118.163 118.163 117.380 0.783 RESID 53 (N): C 178.149 178.149 177.576 0.573 RESID 53 (N): CA 56.040 56.040 56.062 -0.022 RESID 53 (N): CB 36.716 36.716 38.389 -1.673 RESID 53 (N): H 8.595 8.595 8.382 0.213 RESID 54 (T): N 120.183 120.183 118.080 2.103 RESID 54 (T): C 177.093 177.093 176.864 0.229 RESID 54 (T): CA 66.747 66.747 66.863 -0.116 RESID 54 (T): CB 67.605 67.605 68.792 -1.187 RESID 54 (T): H 8.362 8.362 7.996 0.366 RESID 55 (M): N 120.374 120.374 120.284 0.090 RESID 55 (M): C 179.477 179.477 179.388 0.089 RESID 55 (M): CA 59.922 59.922 59.548 0.374 RESID 55 (M): CB 32.091 32.091 32.535 -0.444 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.944 0.090 RESID 56 (L): C 178.977 178.977 179.081 -0.104 RESID 56 (L): CA 57.690 57.690 58.168 -0.478 RESID 56 (L): CB 40.223 40.223 41.407 -1.184 RESID 56 (L): H 8.525 8.525 8.058 0.467 RESID 57 (N): N 116.447 116.447 117.476 -1.029 RESID 57 (N): C 177.102 177.102 177.312 -0.210 RESID 57 (N): CA 54.773 54.773 56.333 -1.560 RESID 57 (N): CB 37.490 37.490 38.639 -1.149 RESID 57 (N): H 8.375 8.375 8.560 -0.185 RESID 58 (T): N 111.724 111.724 115.058 -3.334 RESID 58 (T): C 174.958 174.958 175.925 -0.967 RESID 58 (T): CA 63.653 63.653 65.264 -1.611 RESID 58 (T): CB 68.986 68.986 69.133 -0.147 RESID 58 (T): H 7.483 7.483 7.826 -0.343 RESID 59 (V): N 120.153 120.153 115.094 5.059 RESID 59 (V): C 175.994 175.994 176.977 -0.983 RESID 59 (V): CA 62.564 62.564 60.497 2.067 RESID 59 (V): CB 30.523 30.523 31.780 -1.258 RESID 59 (V): H 7.307 7.307 7.502 -0.195 RESID 60 (G): N 113.309 113.309 110.662 2.647 RESID 60 (G): C 174.472 174.472 175.313 -0.841 RESID 60 (G): CA 44.892 44.892 47.250 -2.358 RESID 60 (G): H 8.197 8.197 7.551 0.646 RESID 61 (G): N 108.981 108.981 108.472 0.509 RESID 61 (G): C 173.931 173.931 175.410 -1.479 RESID 61 (G): CA 44.938 44.938 46.025 -1.087 RESID 61 (G): H 8.205 8.205 8.381 -0.176 RESID 62 (H): N 119.423 119.423 122.268 -2.845 RESID 62 (H): CA 55.375 55.375 56.057 -0.682 RESID 62 (H): CB 28.338 28.338 27.848 0.490 RESID 62 (H): H 8.249 8.249 7.801 0.448 RESID 63 (Q): N 120.112 120.112 125.015 -4.903 RESID 63 (Q): C 178.619 178.619 177.566 1.053 RESID 63 (Q): CA 60.016 60.016 59.671 0.345 RESID 63 (Q): CB 27.470 27.470 28.963 -1.493 RESID 63 (Q): H 8.312 8.312 7.940 0.372 RESID 64 (A): N 122.070 122.070 121.972 0.098 RESID 64 (A): C 180.645 180.645 179.310 1.335 RESID 64 (A): CA 54.363 54.363 54.938 -0.575 RESID 64 (A): CB 16.830 16.830 18.001 -1.171 RESID 64 (A): H 8.646 8.646 8.488 0.158 RESID 65 (A): N 122.101 122.101 121.871 0.230 RESID 65 (A): C 179.165 179.165 179.233 -0.068 RESID 65 (A): CA 54.323 54.323 54.909 -0.586 RESID 65 (A): CB 17.403 17.403 18.449 -1.046 RESID 65 (A): H 7.938 7.938 8.252 -0.314 RESID 66 (M): N 115.922 115.922 118.962 -3.040 RESID 66 (M): C 179.437 179.437 178.043 1.394 RESID 66 (M): CA 56.210 56.210 58.987 -2.777 RESID 66 (M): CB 29.680 29.680 32.568 -2.888 RESID 66 (M): H 8.328 8.328 8.483 -0.155 RESID 67 (Q): N 120.598 120.598 119.609 0.989 RESID 67 (Q): C 178.374 178.374 178.448 -0.074 RESID 67 (Q): CA 58.420 58.420 59.147 -0.727 RESID 67 (Q): CB 26.882 26.882 28.673 -1.791 RESID 67 (Q): H 8.174 8.174 8.149 0.025 RESID 68 (M): N 119.693 119.693 118.256 1.437 RESID 68 (M): C 179.669 179.669 179.087 0.582 RESID 68 (M): CA 58.406 58.406 57.498 0.908 RESID 68 (M): CB 31.717 31.717 31.992 -0.275 RESID 68 (M): H 7.557 7.557 7.740 -0.183 RESID 69 (L): N 123.248 123.248 120.041 3.207 RESID 69 (L): C 178.454 178.454 178.935 -0.481 RESID 69 (L): CA 58.521 58.521 58.022 0.499 RESID 69 (L): CB 40.712 40.712 41.149 -0.437 RESID 69 (L): H 8.287 8.287 8.482 -0.195 RESID 70 (K): N 119.528 119.528 120.421 -0.893 RESID 70 (K): C 178.891 178.891 178.712 0.179 RESID 70 (K): CA 59.369 59.369 60.347 -0.978 RESID 70 (K): CB 30.800 30.800 32.323 -1.523 RESID 70 (K): H 8.306 8.306 8.390 -0.084 RESID 71 (E): N 119.059 119.059 118.172 0.887 RESID 71 (E): C 179.464 179.464 179.264 0.200 RESID 71 (E): CA 59.103 59.103 59.388 -0.285 RESID 71 (E): CB 28.395 28.395 29.576 -1.181 RESID 71 (E): H 8.163 8.163 7.967 0.196 RESID 72 (T): N 117.976 117.976 117.409 0.567 RESID 72 (T): C 175.916 175.916 176.301 -0.385 RESID 72 (T): CA 66.907 66.907 67.328 -0.421 RESID 72 (T): CB 68.163 68.163 68.802 -0.639 RESID 72 (T): H 7.794 7.794 7.698 0.096 RESID 73 (I): N 122.293 122.293 121.364 0.929 RESID 73 (I): C 176.844 176.844 177.577 -0.733 RESID 73 (I): CA 65.347 65.347 66.053 -0.706 RESID 73 (I): CB 37.020 37.020 37.899 -0.879 RESID 73 (I): H 8.260 8.260 8.511 -0.251 RESID 74 (N): N 116.956 116.956 117.650 -0.694 RESID 74 (N): C 178.642 178.642 177.445 1.197 RESID 74 (N): CA 55.588 55.588 56.555 -0.967 RESID 74 (N): CB 37.023 37.023 38.351 -1.328 RESID 74 (N): H 8.165 8.165 8.530 -0.365 RESID 75 (E): N 122.128 122.128 120.303 1.825 RESID 75 (E): C 179.549 179.549 178.668 0.881 RESID 75 (E): CA 58.896 58.896 59.318 -0.422 RESID 75 (E): CB 28.408 28.408 29.408 -1.000 RESID 75 (E): H 7.915 7.915 7.868 0.047 RESID 76 (E): N 120.857 120.857 118.705 2.152 RESID 76 (E): C 179.419 179.419 178.467 0.952 RESID 76 (E): CA 57.647 57.647 58.245 -0.598 RESID 76 (E): CB 26.078 26.078 28.310 -2.232 RESID 76 (E): H 8.090 8.090 8.107 -0.017 RESID 77 (A): N 124.318 124.318 121.304 3.014 RESID 77 (A): C 178.886 178.886 179.594 -0.708 RESID 77 (A): CA 54.437 54.437 54.869 -0.432 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.940 0.306 RESID 78 (A): N 119.667 119.667 120.270 -0.603 RESID 78 (A): C 181.374 181.374 179.692 1.682 RESID 78 (A): CA 54.261 54.261 54.920 -0.659 RESID 78 (A): CB 16.777 16.777 18.251 -1.474 RESID 78 (A): H 7.439 7.439 7.640 -0.201 RESID 79 (E): N 121.472 121.472 118.489 2.983 RESID 79 (E): C 178.435 178.435 178.479 -0.044 RESID 79 (E): CA 58.099 58.099 58.586 -0.487 RESID 79 (E): CB 28.086 28.086 29.325 -1.239 RESID 79 (E): H 7.696 7.696 7.648 0.048 RESID 80 (W): N 121.572 121.572 122.981 -1.409 RESID 80 (W): C 179.617 179.617 177.849 1.768 RESID 80 (W): CA 61.361 61.361 60.744 0.617 RESID 80 (W): CB 28.839 28.839 29.567 -0.728 RESID 80 (W): H 8.413 8.413 8.848 -0.435 RESID 81 (D): N 120.002 120.002 119.589 0.413 RESID 81 (D): C 178.558 178.558 178.138 0.420 RESID 81 (D): CA 57.136 57.136 56.826 0.310 RESID 81 (D): CB 38.951 38.951 40.477 -1.526 RESID 81 (D): H 8.161 8.161 8.195 -0.034 RESID 82 (R): N 121.010 121.010 119.167 1.843 RESID 82 (R): C 178.218 178.218 178.384 -0.166 RESID 82 (R): CA 58.773 58.773 57.911 0.862 RESID 82 (R): CB 29.605 29.605 29.782 -0.177 RESID 82 (R): H 7.766 7.766 7.365 0.401 RESID 83 (L): N 117.107 117.107 117.052 0.055 RESID 83 (L): C 176.303 176.303 176.742 -0.439 RESID 83 (L): CA 54.728 54.728 56.439 -1.711 RESID 83 (L): CB 41.570 41.570 42.465 -0.895 RESID 83 (L): H 7.525 7.525 7.719 -0.194 RESID 84 (H): N 117.358 117.358 115.653 1.705 RESID 84 (H): CA 52.667 52.667 52.628 0.039 RESID 84 (H): CB 26.492 26.492 28.627 -2.135 RESID 84 (H): H 7.603 7.603 7.675 -0.072 RESID 85 (P): C 177.121 177.121 177.121 0.000 RESID 85 (P): CA 62.693 62.693 62.368 0.325 RESID 85 (P): CB 30.970 30.970 32.207 -1.237 RESID 86 (V): N 121.059 121.059 119.693 1.366 RESID 86 (V): C 176.303 176.303 175.343 0.960 RESID 86 (V): CA 61.702 61.702 62.769 -1.067 RESID 86 (V): CB 31.957 31.957 32.201 -0.244 RESID 86 (V): H 8.126 8.126 8.168 -0.042 RESID 87 (H): N 125.415 125.415 125.253 0.162 RESID 87 (H): CA 55.425 55.425 55.537 -0.112 RESID 87 (H): CB 29.192 29.192 30.380 -1.188 RESID 87 (H): H 8.746 8.746 8.412 0.334 RESID 88 (A): N 127.648 127.648 127.816 -0.168 RESID 88 (A): C 177.480 177.480 177.779 -0.299 RESID 88 (A): CA 51.855 51.855 52.646 -0.791 RESID 88 (A): CB 18.400 18.400 19.343 -0.943 RESID 88 (A): H 8.377 8.377 8.559 -0.182 RESID 89 (G): N 109.302 109.302 108.853 0.449 RESID 89 (G): C 171.236 171.236 173.036 -1.800 RESID 89 (G): CA 43.948 43.948 44.003 -0.055 RESID 89 (G): H 7.929 7.929 8.183 -0.254 RESID 90 (P): C 176.953 176.953 176.192 0.761 RESID 90 (P): CA 62.511 62.511 62.611 -0.100 RESID 90 (P): CB 31.228 31.228 32.463 -1.235 RESID 91 (I): N 122.181 122.181 122.094 0.087 RESID 91 (I): C 175.776 175.776 176.112 -0.336 RESID 91 (I): CA 59.711 59.711 59.751 -0.040 RESID 91 (I): CB 37.679 37.679 37.871 -0.192 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.577 0.169 RESID 92 (A): C 175.049 175.049 176.944 -1.895 RESID 92 (A): CA 50.054 50.054 50.923 -0.869 RESID 92 (A): CB 17.059 17.059 18.508 -1.449 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.177 0.988 RESID 93 (P): CA 63.580 63.580 64.463 -0.883 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.861 8.414 RESID 94 (G): C 174.269 174.269 173.794 0.475 RESID 94 (G): CA 44.895 44.895 44.923 -0.028 RESID 94 (G): H 8.610 8.610 8.144 0.466 RESID 95 (Q): N 120.052 120.052 118.426 1.626 RESID 95 (Q): C 175.195 175.195 175.168 0.027 RESID 95 (Q): CA 54.175 54.175 54.290 -0.115 RESID 95 (Q): CB 28.925 28.925 31.395 -2.470 RESID 95 (Q): H 7.785 7.785 7.882 -0.097 RESID 96 (M): N 121.572 121.572 120.136 1.436 RESID 96 (M): C 176.072 176.072 175.393 0.679 RESID 96 (M): CA 54.297 54.297 54.196 0.101 RESID 96 (M): CB 33.491 33.491 34.923 -1.432 RESID 96 (M): H 8.414 8.414 8.362 0.052 RESID 97 (R): N 123.907 123.907 127.155 -3.248 RESID 97 (R): C 174.875 174.875 175.819 -0.944 RESID 97 (R): CA 54.851 54.851 56.673 -1.822 RESID 97 (R): CB 29.102 29.102 31.411 -2.309 RESID 97 (R): H 8.664 8.664 8.547 0.117 RESID 98 (E): N 123.482 123.482 124.772 -1.290 RESID 98 (E): C 174.698 174.698 175.253 -0.555 RESID 98 (E): CA 53.830 53.830 54.790 -0.960 RESID 98 (E): CB 28.870 28.870 29.779 -0.909 RESID 98 (E): H 8.642 8.642 8.758 -0.116 RESID 99 (P): C 177.311 177.311 176.494 0.817 RESID 99 (P): CA 62.255 62.255 62.057 0.198 RESID 100 (R): N 122.208 122.208 120.456 1.752 RESID 100 (R): C 178.541 178.541 178.484 0.057 RESID 100 (R): CA 52.801 52.801 55.178 -2.377 RESID 100 (R): CB 29.642 29.642 31.846 -2.204 RESID 100 (R): H 9.697 9.697 8.776 0.921 RESID 101 (G): N 117.170 117.170 109.237 7.933 RESID 101 (G): C 176.082 176.082 176.069 0.013 RESID 101 (G): CA 48.020 48.020 47.346 0.674 RESID 101 (G): H 11.573 11.573 9.273 2.300 RESID 102 (S): N 115.094 115.094 115.549 -0.455 RESID 102 (S): C 176.937 176.937 175.810 1.127 RESID 102 (S): CA 60.434 60.434 61.144 -0.710 RESID 102 (S): CB 61.273 61.273 62.273 -1.000 RESID 102 (S): H 9.196 9.196 8.422 0.774 RESID 103 (D): N 123.328 123.328 123.772 -0.444 RESID 103 (D): C 179.792 179.792 178.057 1.735 RESID 103 (D): CA 56.436 56.436 57.026 -0.590 RESID 103 (D): CB 40.620 40.620 40.369 0.251 RESID 103 (D): H 7.310 7.310 7.337 -0.027 RESID 104 (I): N 126.102 126.102 119.018 7.084 RESID 104 (I): C 172.720 172.720 176.505 -3.785 RESID 104 (I): CA 65.307 65.307 63.984 1.323 RESID 104 (I): CB 35.733 35.733 37.414 -1.681 RESID 104 (I): H 7.372 7.372 7.415 -0.043 RESID 105 (A): N 112.554 112.554 118.244 -5.690 RESID 105 (A): C 177.247 177.247 177.565 -0.318 RESID 105 (A): CA 50.100 50.100 51.634 -1.534 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.538 -0.634 RESID 106 (G): N 102.538 102.538 106.855 -4.317 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.736 -0.809 RESID 106 (G): H 6.898 6.898 7.254 -0.356 RESID 107 (T): N 113.544 113.544 114.898 -1.354 RESID 107 (T): C 177.016 177.016 175.791 1.225 RESID 107 (T): CA 63.516 63.516 64.989 -1.473 RESID 107 (T): CB 68.163 68.163 68.905 -0.742 RESID 107 (T): H 8.163 8.163 7.922 0.241 RESID 108 (T): N 106.573 106.573 111.980 -5.407 RESID 108 (T): C 173.268 173.268 173.979 -0.711 RESID 108 (T): CA 60.605 60.605 61.757 -1.152 RESID 108 (T): CB 68.841 68.841 69.751 -0.910 RESID 108 (T): H 7.075 7.075 7.588 -0.513 RESID 109 (S): N 112.536 112.536 116.133 -3.597 RESID 109 (S): C 174.094 174.094 173.185 0.909 RESID 109 (S): CA 53.701 53.701 57.291 -3.590 RESID 109 (S): CB 65.895 65.895 64.684 1.211 RESID 109 (S): H 7.060 7.060 7.910 -0.850 RESID 110 (T): N 113.004 113.004 116.826 -3.822 RESID 110 (T): C 175.876 175.876 175.439 0.437 RESID 110 (T): CA 59.162 59.162 61.636 -2.474 RESID 110 (T): CB 70.769 70.769 70.221 0.548 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.967 122.967 125.653 -2.686 RESID 111 (L): C 178.174 178.174 178.364 -0.190 RESID 111 (L): CA 56.860 56.860 57.965 -1.105 RESID 111 (L): CB 39.984 39.984 41.552 -1.568 RESID 111 (L): H 8.741 8.741 8.595 0.146 RESID 112 (Q): N 116.024 116.024 117.873 -1.849 RESID 112 (Q): C 179.694 179.694 177.963 1.731 RESID 112 (Q): CA 59.104 59.104 59.691 -0.587 RESID 112 (Q): CB 26.831 26.831 27.742 -0.911 RESID 112 (Q): H 8.081 8.081 8.721 -0.640 RESID 113 (E): N 121.141 121.141 118.695 2.446 RESID 113 (E): C 177.759 177.759 179.039 -1.280 RESID 113 (E): CA 58.358 58.358 59.471 -1.113 RESID 113 (E): CB 28.283 28.283 28.795 -0.512 RESID 113 (E): H 7.593 7.593 8.465 -0.872 RESID 114 (Q): N 118.198 118.198 119.569 -1.371 RESID 114 (Q): C 178.242 178.242 178.780 -0.538 RESID 114 (Q): CA 59.583 59.583 59.389 0.194 RESID 114 (Q): CB 26.944 26.944 28.902 -1.958 RESID 114 (Q): H 7.933 7.933 8.204 -0.271 RESID 115 (I): N 118.448 118.448 120.043 -1.595 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.155 65.155 64.955 0.200 RESID 115 (I): CB 37.279 37.279 37.721 -0.442 RESID 115 (I): H 8.568 8.568 8.627 -0.059 RESID 116 (G): N 111.302 111.302 107.986 3.316 RESID 116 (G): C 176.050 176.050 176.768 -0.718 RESID 116 (G): CA 46.771 46.771 46.906 -0.135 RESID 116 (G): H 8.091 8.091 8.210 -0.119 RESID 117 (W): N 121.876 121.876 123.451 -1.575 RESID 117 (W): C 178.942 178.942 178.239 0.703 RESID 117 (W): CA 61.621 61.621 59.699 1.922 RESID 117 (W): CB 26.857 26.857 29.297 -2.440 RESID 117 (W): H 8.199 8.199 8.036 0.163 RESID 118 (M): N 116.528 116.528 117.672 -1.144 RESID 118 (M): C 177.384 177.384 177.270 0.114 RESID 118 (M): CA 59.275 59.275 58.846 0.429 RESID 118 (M): CB 33.959 33.959 33.052 0.907 RESID 118 (M): H 8.442 8.442 8.344 0.098 RESID 119 (T): N 105.036 105.036 109.297 -4.261 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.667 60.667 61.507 -0.840 RESID 119 (T): CB 69.513 69.513 69.621 -0.108 RESID 119 (T): H 7.840 7.840 7.839 0.001 RESID 120 (H): N 123.828 123.828 123.744 0.084 RESID 120 (H): CA 56.865 56.865 57.024 -0.159 RESID 120 (H): CB 28.064 28.064 31.139 -3.075 RESID 120 (H): H 7.160 7.160 7.771 -0.611 RESID 121 (N): N 119.862 119.862 120.280 -0.418 RESID 121 (N): C 172.676 172.676 173.704 -1.028 RESID 121 (N): CA 48.832 48.832 50.974 -2.142 RESID 121 (N): CB 39.097 39.097 38.400 0.697 RESID 121 (N): H 7.310 7.310 7.322 -0.012 RESID 123 (P): C 177.534 177.534 176.280 1.254 RESID 123 (P): CA 63.741 63.741 63.400 0.341 RESID 123 (P): CB 31.775 31.775 32.219 -0.444 RESID 124 (I): N 122.925 122.925 122.361 0.564 RESID 124 (I): C 176.283 176.283 174.708 1.575 RESID 124 (I): CA 58.730 58.730 58.089 0.641 RESID 124 (I): CB 37.233 37.233 38.413 -1.180 RESID 124 (I): H 8.174 8.174 8.562 -0.388 RESID 125 (P): C 176.868 176.868 176.953 -0.085 RESID 125 (P): CA 62.385 62.385 62.005 0.380 RESID 125 (P): CB 27.782 27.782 30.045 -2.263 RESID 126 (V): N 116.272 116.272 119.098 -2.826 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.524 -0.155 RESID 126 (V): CB 29.835 29.835 30.648 -0.814 RESID 126 (V): H 8.968 8.968 8.042 0.926 RESID 127 (G): N 106.453 106.453 108.300 -1.847 RESID 127 (G): C 174.703 174.703 175.629 -0.926 RESID 127 (G): CA 46.759 46.759 47.248 -0.489 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.062 -0.403 RESID 128 (E): C 179.564 179.564 178.796 0.768 RESID 128 (E): CA 57.803 57.803 58.974 -1.171 RESID 128 (E): CB 28.427 28.427 29.485 -1.058 RESID 128 (E): H 7.491 7.491 7.576 -0.085 RESID 129 (I): N 121.519 121.519 120.096 1.423 RESID 129 (I): C 176.160 176.160 177.335 -1.175 RESID 129 (I): CA 64.796 64.796 64.976 -0.180 RESID 129 (I): CB 37.048 37.048 37.617 -0.569 RESID 129 (I): H 7.994 7.994 7.950 0.044 RESID 130 (Y): N 117.160 117.160 119.490 -2.330 RESID 130 (Y): C 178.253 178.253 177.104 1.149 RESID 130 (Y): CA 55.169 55.169 59.854 -4.685 RESID 130 (Y): CB 35.832 35.832 37.797 -1.965 RESID 130 (Y): H 7.161 7.161 7.649 -0.488 RESID 131 (K): N 116.788 116.788 119.498 -2.710 RESID 131 (K): C 177.725 177.725 178.579 -0.854 RESID 131 (K): CA 59.987 59.987 59.780 0.207 RESID 131 (K): CB 31.065 31.065 32.168 -1.103 RESID 131 (K): H 7.892 7.892 7.821 0.071 RESID 132 (R): N 118.026 118.026 119.645 -1.619 RESID 132 (R): C 179.174 179.174 178.759 0.415 RESID 132 (R): CA 59.443 59.443 59.585 -0.142 RESID 132 (R): CB 28.352 28.352 30.030 -1.678 RESID 132 (R): H 7.443 7.443 7.778 -0.335 RESID 133 (W): N 122.221 122.221 118.566 3.655 RESID 133 (W): C 178.412 178.412 178.945 -0.533 RESID 133 (W): CA 57.964 57.964 58.864 -0.900 RESID 133 (W): CB 28.473 28.473 28.604 -0.131 RESID 133 (W): H 7.838 7.838 7.552 0.286 RESID 134 (I): N 119.651 119.651 120.014 -0.363 RESID 134 (I): C 178.206 178.206 178.265 -0.059 RESID 134 (I): CA 64.967 64.967 65.788 -0.821 RESID 134 (I): CB 36.899 36.899 37.461 -0.562 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.014 1.549 RESID 135 (I): C 178.458 178.458 178.086 0.372 RESID 135 (I): CA 65.746 65.746 65.370 0.377 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.127 0.594 RESID 136 (L): N 122.910 122.910 120.911 1.999 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.376 -1.098 RESID 136 (L): H 8.195 8.195 8.220 -0.025 RESID 137 (G): N 108.300 108.300 106.761 1.539 RESID 137 (G): C 175.559 175.559 176.138 -0.579 RESID 137 (G): CA 47.114 47.114 47.159 -0.045 RESID 137 (G): H 8.104 8.104 7.996 0.108 RESID 138 (L): N 123.101 123.101 122.553 0.548 RESID 138 (L): C 178.850 178.850 178.628 0.222 RESID 138 (L): CA 57.568 57.568 57.743 -0.175 RESID 138 (L): CB 40.986 40.986 41.586 -0.600 RESID 138 (L): H 9.333 9.333 8.327 1.006 RESID 139 (N): N 117.852 117.852 117.659 0.193 RESID 139 (N): C 177.742 177.742 177.361 0.381 RESID 139 (N): CA 56.533 56.533 56.540 -0.007 RESID 139 (N): CB 38.540 38.540 38.359 0.181 RESID 139 (N): H 8.600 8.600 8.326 0.274 RESID 140 (K): N 119.693 119.693 120.511 -0.818 RESID 140 (K): C 178.941 178.941 179.070 -0.129 RESID 140 (K): CA 59.532 59.532 58.492 1.040 RESID 140 (K): CB 31.590 31.590 32.011 -0.421 RESID 140 (K): H 7.498 7.498 7.564 -0.066 RESID 141 (I): N 120.496 120.496 120.507 -0.011 RESID 141 (I): C 178.242 178.242 177.536 0.706 RESID 141 (I): CA 64.715 64.715 65.577 -0.862 RESID 141 (I): CB 37.361 37.361 38.072 -0.711 RESID 141 (I): H 7.830 7.830 7.849 -0.019 RESID 142 (V): N 118.907 118.907 120.818 -1.911 RESID 142 (V): C 178.837 178.837 177.179 1.658 RESID 142 (V): CA 65.073 65.073 66.041 -0.968 RESID 142 (V): CB 30.815 30.815 31.999 -1.184 RESID 142 (V): H 8.405 8.405 8.184 0.221 RESID 143 (R): N 118.053 118.053 117.524 0.529 RESID 143 (R): C 177.905 177.905 178.441 -0.536 RESID 143 (R): CA 57.985 57.985 58.777 -0.792 RESID 143 (R): CB 29.022 29.022 30.327 -1.305 RESID 143 (R): H 7.497 7.497 7.918 -0.421 RESID 144 (M): N 117.938 117.938 117.760 0.178 RESID 144 (M): C 177.038 177.038 177.554 -0.516 RESID 144 (M): CA 57.002 57.002 57.948 -0.946 RESID 144 (M): CB 31.937 31.937 32.918 -0.981 RESID 144 (M): H 7.794 7.794 7.651 0.143 RESID 145 (Y): N 117.996 117.996 119.879 -1.883 RESID 145 (Y): C 175.823 175.823 175.743 0.080 RESID 145 (Y): CA 58.392 58.392 60.538 -2.146 RESID 145 (Y): CB 38.055 38.055 38.662 -0.607 RESID 145 (Y): H 7.957 7.957 8.001 -0.044 RESID 146 (S): N 117.703 117.703 110.048 7.655 RESID 146 (S): CA 55.843 55.843 56.312 -0.469 RESID 146 (S): CB 62.819 62.819 65.822 -3.003 RESID 146 (S): H 7.816 7.816 8.297 -0.481 RESID 147 (P): C 177.307 177.307 177.460 -0.153 RESID 147 (P): CA 62.982 62.982 63.390 -0.408 RESID 147 (P): CB 31.105 31.105 32.516 -1.411 RESID 148 (T): N 114.189 114.189 114.785 -0.596 RESID 148 (T): C 174.384 174.384 174.350 0.034 RESID 148 (T): CA 61.754 61.754 62.714 -0.959 RESID 148 (T): CB 69.126 69.126 69.317 -0.191 RESID 148 (T): H 8.243 8.243 8.069 0.174 RESID 149 (S): N 118.039 118.039 121.449 -3.410 RESID 149 (S): C 176.049 176.049 172.781 3.268 RESID 149 (S): CA 57.084 57.084 57.743 -0.659 RESID 149 (S): CB 63.773 63.773 66.007 -2.234 RESID 149 (S): H 8.209 8.209 8.513 -0.304 RESID 150 (I): N 123.218 123.218 120.241 2.977 RESID 150 (I): C 175.838 175.838 175.835 0.003 RESID 150 (I): CA 61.409 61.409 62.512 -1.103 RESID 150 (I): CB 37.304 37.304 38.276 -0.972 RESID 150 (I): H 8.462 8.462 8.364 0.098 RESID 151 (L): N 120.025 120.025 124.060 -4.035 RESID 151 (L): C 177.716 177.716 176.408 1.308 RESID 151 (L): CA 56.064 56.064 57.611 -1.547 RESID 151 (L): CB 40.557 40.557 41.183 -0.626 RESID 151 (L): H 7.571 7.571 8.131 -0.560 RESID 152 (D): N 116.908 116.908 114.744 2.164 RESID 152 (D): C 175.895 175.895 175.820 0.075 RESID 152 (D): CA 53.746 53.746 53.326 0.420 RESID 152 (D): CB 41.286 41.286 40.202 1.084 RESID 152 (D): H 7.630 7.630 8.448 -0.818 RESID 153 (I): N 122.319 122.319 123.873 -1.554 RESID 153 (I): C 173.853 173.853 174.782 -0.929 RESID 153 (I): CA 59.638 59.638 60.860 -1.222 RESID 153 (I): CB 34.747 34.747 35.757 -1.010 RESID 153 (I): H 7.403 7.403 7.760 -0.357 RESID 154 (R): N 124.387 124.387 126.185 -1.798 RESID 154 (R): C 175.827 175.827 175.105 0.722 RESID 154 (R): CA 53.765 53.765 53.977 -0.212 RESID 154 (R): CB 31.680 31.680 32.739 -1.059 RESID 154 (R): H 8.139 8.139 7.894 0.245 RESID 155 (Q): N 127.249 127.249 125.562 1.687 RESID 155 (Q): C 177.138 177.138 176.289 0.849 RESID 155 (Q): CA 55.402 55.402 56.191 -0.789 RESID 155 (Q): CB 26.369 26.369 29.038 -2.670 RESID 155 (Q): H 7.672 7.672 7.670 0.002 RESID 156 (G): N 116.938 116.938 113.575 3.363 RESID 156 (G): C 173.487 173.487 174.856 -1.369 RESID 156 (G): CA 44.636 44.636 43.395 1.241 RESID 156 (G): H 9.758 9.758 9.047 0.711 RESID 157 (P): C 177.032 177.032 177.515 -0.483 RESID 157 (P): CA 65.230 65.230 64.685 0.545 RESID 157 (P): CB 29.734 29.734 32.159 -2.425 RESID 158 (K): N 115.461 115.461 117.071 -1.610 RESID 158 (K): C 175.647 175.647 175.818 -0.171 RESID 158 (K): CA 53.583 53.583 55.264 -1.681 RESID 158 (K): CB 31.253 31.253 33.163 -1.910 RESID 158 (K): H 8.450 8.450 8.004 0.446 RESID 159 (E): N 126.095 126.095 121.546 4.549 RESID 159 (E): C 174.613 174.613 174.847 -0.234 RESID 159 (E): CA 53.043 53.043 53.688 -0.645 RESID 159 (E): CB 30.960 30.960 30.345 0.615 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.969 0.596 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.935 3.352 RESID 161 (F): C 176.802 176.802 176.844 -0.042 RESID 161 (F): CA 62.535 62.535 62.076 0.459 RESID 161 (F): CB 38.448 38.448 39.864 -1.416 RESID 161 (F): H 9.394 9.394 9.207 0.187 RESID 162 (R): N 116.012 116.012 117.928 -1.916 RESID 162 (R): C 177.306 177.306 177.948 -0.642 RESID 162 (R): CA 59.309 59.309 59.069 0.239 RESID 162 (R): CB 28.973 28.973 29.045 -0.072 RESID 162 (R): H 8.971 8.971 8.640 0.331 RESID 163 (D): N 119.311 119.311 120.332 -1.021 RESID 163 (D): C 178.200 178.200 177.691 0.509 RESID 163 (D): CA 56.674 56.674 56.541 0.133 RESID 163 (D): CB 39.404 39.404 40.720 -1.316 RESID 163 (D): H 6.904 6.904 7.738 -0.834 RESID 164 (Y): N 124.751 124.751 121.788 2.963 RESID 164 (Y): C 175.827 175.827 177.614 -1.787 RESID 164 (Y): CA 59.022 59.022 60.885 -1.863 RESID 164 (Y): CB 37.334 37.334 38.223 -0.889 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.890 1.561 RESID 165 (V): C 177.809 177.809 177.705 0.104 RESID 165 (V): CA 65.890 65.890 66.810 -0.920 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.976 0.223 RESID 166 (D): N 117.911 117.911 119.444 -1.533 RESID 166 (D): C 178.810 178.810 178.595 0.215 RESID 166 (D): CA 57.211 57.211 57.395 -0.184 RESID 166 (D): CB 40.419 40.419 40.596 -0.177 RESID 166 (D): H 7.436 7.436 7.767 -0.331 RESID 167 (R): N 119.417 119.417 119.483 -0.066 RESID 167 (R): C 178.956 178.956 178.687 0.269 RESID 167 (R): CA 59.500 59.500 59.011 0.489 RESID 167 (R): CB 29.748 29.748 29.816 -0.068 RESID 167 (R): H 7.846 7.846 7.924 -0.078 RESID 168 (F): N 124.802 124.802 121.519 3.283 RESID 168 (F): C 177.173 177.173 177.102 0.071 RESID 168 (F): CA 61.738 61.738 61.903 -0.165 RESID 168 (F): CB 38.397 38.397 38.767 -0.370 RESID 168 (F): H 8.937 8.937 8.576 0.361 RESID 169 (Y): N 116.773 116.773 119.541 -2.768 RESID 169 (Y): C 178.933 178.933 177.333 1.600 RESID 169 (Y): CA 62.795 62.795 61.782 1.013 RESID 169 (Y): CB 36.463 36.463 38.599 -2.136 RESID 169 (Y): H 8.588 8.588 8.717 -0.129 RESID 170 (K): N 121.137 121.137 119.679 1.458 RESID 170 (K): C 179.460 179.460 178.988 0.472 RESID 170 (K): CA 59.469 59.469 59.857 -0.388 RESID 170 (K): CB 31.416 31.416 32.311 -0.895 RESID 170 (K): H 8.188 8.188 8.356 -0.168 RESID 171 (T): N 117.164 117.164 116.383 0.781 RESID 171 (T): C 175.757 175.757 176.552 -0.795 RESID 171 (T): CA 65.985 65.985 66.390 -0.405 RESID 171 (T): CB 67.866 67.866 68.736 -0.870 RESID 171 (T): H 7.593 7.593 7.858 -0.265 RESID 172 (L): N 122.652 122.652 122.361 0.291 RESID 172 (L): C 178.272 178.272 178.013 0.259 RESID 172 (L): CA 57.093 57.093 57.629 -0.536 RESID 172 (L): CB 41.061 41.061 41.452 -0.391 RESID 172 (L): H 7.822 7.822 8.080 -0.258 RESID 173 (R): N 116.836 116.836 117.776 -0.940 RESID 173 (R): C 177.861 177.861 177.723 0.138 RESID 173 (R): CA 57.454 57.454 57.879 -0.425 RESID 173 (R): CB 28.836 28.836 29.443 -0.607 RESID 173 (R): H 7.868 7.868 7.926 -0.058 RESID 174 (A): N 122.072 122.072 118.717 3.355 RESID 174 (A): C 178.754 178.754 177.297 1.457 RESID 174 (A): CA 53.140 53.140 52.287 0.853 RESID 174 (A): CB 17.696 17.696 19.142 -1.446 RESID 174 (A): H 7.502 7.502 7.245 0.257 RESID 175 (E): N 118.608 118.608 119.434 -0.826 RESID 175 (E): CA 56.862 56.862 55.545 1.317 RESID 175 (E): CB 29.061 29.061 30.574 -1.513 RESID 175 (E): H 7.891 7.891 7.366 0.525 RESID 176 (Q): C 176.010 176.010 174.703 1.307 RESID 176 (Q): CA 55.871 55.871 54.806 1.065 RESID 176 (Q): CB 27.612 27.612 26.952 0.660 RESID 177 (A): N 123.211 123.211 126.003 -2.792 RESID 177 (A): C 177.935 177.935 176.147 1.788 RESID 177 (A): CA 52.492 52.492 50.999 1.493 RESID 177 (A): CB 18.267 18.267 20.979 -2.712 RESID 177 (A): H 7.910 7.910 7.973 -0.063 RESID 178 (S): N 114.405 114.405 114.755 -0.350 RESID 178 (S): C 174.829 174.829 176.099 -1.270 RESID 178 (S): CA 57.818 57.818 58.374 -0.556 RESID 178 (S): CB 63.324 63.324 64.346 -1.022 RESID 178 (S): H 8.050 8.050 8.249 -0.199 RESID 179 (Q): N 121.601 121.601 123.126 -1.525 RESID 179 (Q): CA 56.477 56.477 58.953 -2.476 RESID 179 (Q): CB 28.612 28.612 28.790 -0.178 RESID 179 (Q): H 8.387 8.387 8.891 -0.504 RESID 182 (K): C 177.038 177.038 178.848 -1.810 RESID 183 (N): N 119.440 119.440 118.922 0.518 RESID 183 (N): C 175.535 175.535 177.107 -1.572 RESID 183 (N): CA 53.510 53.510 56.068 -2.558 RESID 183 (N): CB 38.063 38.063 38.294 -0.231 RESID 183 (N): H 8.361 8.361 8.321 0.040 RESID 184 (A): N 123.874 123.874 122.139 1.735 RESID 184 (A): C 178.395 178.395 179.468 -1.073 RESID 184 (A): CA 53.252 53.252 55.102 -1.850 RESID 184 (A): CB 18.013 18.013 18.309 -0.296 RESID 184 (A): H 8.113 8.113 7.639 0.474 RESID 185 (A): N 122.374 122.374 121.264 1.110 RESID 185 (A): C 179.011 179.011 179.402 -0.391 RESID 185 (A): CA 52.991 52.991 55.599 -2.607 RESID 185 (A): CB 17.509 17.509 18.460 -0.951 RESID 185 (A): H 8.228 8.228 7.868 0.360 RESID 186 (T): N 114.868 114.868 111.401 3.467 RESID 186 (T): C 175.524 175.524 176.603 -1.079 RESID 186 (T): CA 64.805 64.805 65.921 -1.116 RESID 186 (T): CB 68.599 68.599 68.829 -0.230 RESID 186 (T): H 8.065 8.065 8.025 0.040 RESID 187 (E): N 120.429 120.429 121.087 -0.658 RESID 187 (E): C 177.966 177.966 177.789 0.177 RESID 187 (E): CA 59.121 59.121 58.644 0.477 RESID 187 (E): CB 28.388 28.388 30.301 -1.913 RESID 187 (E): H 8.501 8.501 8.165 0.336 RESID 188 (T): N 113.138 113.138 110.016 3.122 RESID 188 (T): C 176.432 176.432 175.878 0.554 RESID 188 (T): CA 64.518 64.518 63.374 1.144 RESID 188 (T): CB 68.412 68.412 70.471 -2.059 RESID 188 (T): H 7.655 7.655 8.191 -0.536 RESID 189 (L): N 123.675 123.675 124.844 -1.169 RESID 189 (L): C 177.464 177.464 177.710 -0.246 RESID 189 (L): CA 57.020 57.020 57.938 -0.918 RESID 189 (L): CB 41.061 41.061 41.753 -0.692 RESID 189 (L): H 7.774 7.774 7.785 -0.011 RESID 190 (L): N 119.986 119.986 119.335 0.651 RESID 190 (L): C 180.380 180.380 177.873 2.507 RESID 190 (L): CA 57.020 57.020 57.341 -0.321 RESID 190 (L): CB 40.622 40.622 41.247 -0.625 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.616 2.588 RESID 191 (V): C 177.419 177.419 178.824 -1.405 RESID 191 (V): CA 65.633 65.633 65.378 0.255 RESID 191 (V): CB 30.956 30.956 31.705 -0.749 RESID 191 (V): H 7.362 7.362 7.445 -0.083 RESID 192 (Q): N 117.410 117.410 121.353 -3.943 RESID 192 (Q): C 177.688 177.688 177.715 -0.027 RESID 192 (Q): CA 58.390 58.390 58.559 -0.170 RESID 192 (Q): CB 27.993 27.993 28.620 -0.627 RESID 192 (Q): H 7.833 7.833 8.573 -0.740 RESID 193 (N): N 115.828 115.828 115.273 0.555 RESID 193 (N): C 174.885 174.885 173.964 0.921 RESID 193 (N): CA 52.412 52.412 52.774 -0.362 RESID 193 (N): CB 37.762 37.762 39.193 -1.431 RESID 193 (N): H 7.754 7.754 8.441 -0.687 RESID 194 (A): N 124.973 124.973 122.762 2.211 RESID 194 (A): C 175.707 175.707 176.774 -1.067 RESID 194 (A): CA 51.299 51.299 51.921 -0.622 RESID 194 (A): CB 17.899 17.899 19.592 -1.693 RESID 194 (A): H 7.223 7.223 7.481 -0.258 RESID 195 (N): N 119.681 119.681 119.700 -0.019 RESID 195 (N): C 172.979 172.979 175.337 -2.358 RESID 195 (N): CA 50.977 50.977 52.185 -1.208 RESID 195 (N): CB 34.826 34.826 37.574 -2.748 RESID 195 (N): H 8.998 8.998 8.399 0.599 RESID 196 (P): C 178.957 178.957 178.168 0.789 RESID 196 (P): CA 66.313 66.313 66.057 0.256 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 116.396 -0.424 RESID 197 (D): C 179.114 179.114 178.329 0.785 RESID 197 (D): CA 56.882 56.882 56.287 0.595 RESID 197 (D): CB 40.323 40.323 40.712 -0.389 RESID 197 (D): H 7.626 7.626 8.978 -1.352 RESID 198 (C): N 116.920 116.920 120.082 -3.162 RESID 198 (C): C 176.548 176.548 176.004 0.544 RESID 198 (C): CA 63.112 63.112 61.542 1.570 RESID 198 (C): CB 27.065 27.065 27.707 -0.642 RESID 198 (C): H 8.484 8.484 8.203 0.281 RESID 199 (K): N 122.047 122.047 121.165 0.882 RESID 199 (K): C 178.115 178.115 178.579 -0.464 RESID 199 (K): CA 60.964 60.964 60.111 0.854 RESID 199 (K): CB 31.374 31.374 32.383 -1.008 RESID 199 (K): H 9.403 9.403 8.595 0.808 RESID 200 (T): N 113.368 113.368 112.647 0.721 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.481 -1.309 RESID 202 (L): C 180.658 180.658 178.985 1.673 RESID 202 (L): CA 57.088 57.088 57.724 -0.636 RESID 202 (L): CB 40.987 40.987 41.429 -0.442 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.275 1.089 RESID 203 (K): C 178.347 178.347 177.125 1.222 RESID 203 (K): CA 58.297 58.297 57.888 0.409 RESID 203 (K): CB 30.704 30.704 32.598 -1.894 RESID 203 (K): H 8.407 8.407 8.445 -0.038 RESID 204 (A): N 120.509 120.509 120.984 -0.475 RESID 204 (A): C 178.811 178.811 177.616 1.195 RESID 204 (A): CA 52.929 52.929 51.779 1.150 RESID 204 (A): CB 17.493 17.493 19.329 -1.836 RESID 204 (A): H 7.076 7.076 7.417 -0.341 RESID 205 (L): N 118.566 118.566 120.266 -1.700 RESID 205 (L): C 178.468 178.468 177.485 0.983 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.805 -1.409 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.537 -2.560 RESID 206 (G): C 171.732 171.732 175.025 -3.293 RESID 206 (G): CA 43.912 43.912 44.322 -0.410 RESID 206 (G): H 7.392 7.392 8.385 -0.993 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.925 -0.908 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.989 3.001 RESID 208 (G): C 174.548 174.548 173.580 0.968 RESID 208 (G): CA 44.911 44.911 44.448 0.463 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.868 -1.197 RESID 209 (A): C 177.737 177.737 177.450 0.287 RESID 209 (A): CA 52.003 52.003 52.470 -0.467 RESID 209 (A): CB 18.649 18.649 19.472 -0.823 RESID 209 (A): H 7.060 7.060 7.811 -0.751 RESID 210 (T): N 113.573 113.573 118.657 -5.084 RESID 210 (T): C 175.876 175.876 175.897 -0.021 RESID 210 (T): CA 59.969 59.969 61.248 -1.278 RESID 210 (T): CB 70.921 70.921 70.079 0.841 RESID 210 (T): H 8.509 8.509 7.773 0.736 RESID 211 (L): N 122.818 122.818 125.321 -2.503 RESID 211 (L): C 179.156 179.156 178.381 0.775 RESID 211 (L): CA 57.717 57.717 58.505 -0.788 RESID 211 (L): CB 40.094 40.094 41.645 -1.551 RESID 211 (L): H 8.808 8.808 8.774 0.034 RESID 212 (E): N 117.954 117.954 118.414 -0.460 RESID 212 (E): C 179.562 179.562 178.954 0.608 RESID 212 (E): CA 59.912 59.912 60.114 -0.202 RESID 212 (E): CB 28.175 28.175 28.836 -0.661 RESID 212 (E): H 8.486 8.486 8.958 -0.472 RESID 213 (E): N 120.923 120.923 119.748 1.175 RESID 213 (E): C 180.145 180.145 179.253 0.892 RESID 213 (E): CA 59.008 59.008 59.126 -0.118 RESID 213 (E): CB 28.702 28.702 29.342 -0.640 RESID 213 (E): H 7.686 7.686 7.455 0.231 RESID 214 (M): N 120.367 120.367 119.085 1.282 RESID 214 (M): C 177.479 177.479 178.419 -0.940 RESID 214 (M): CA 59.799 59.799 59.717 0.082 RESID 214 (M): CB 32.189 32.189 32.645 -0.456 RESID 214 (M): H 8.438 8.438 8.444 -0.006 RESID 215 (M): N 117.265 117.265 119.003 -1.738 RESID 215 (M): C 179.727 179.727 178.384 1.343 RESID 215 (M): CA 58.940 58.940 57.335 1.605 RESID 215 (M): CB 31.807 31.807 31.546 0.261 RESID 215 (M): H 8.680 8.680 8.438 0.242 RESID 216 (T): N 117.065 117.065 114.466 2.599 RESID 216 (T): C 176.723 176.723 177.053 -0.330 RESID 216 (T): CA 66.075 66.075 66.626 -0.551 RESID 216 (T): CB 68.120 68.120 68.747 -0.627 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.561 -1.277 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.446 -0.017 RESID 217 (A): CB 18.026 18.026 18.521 -0.495 RESID 217 (A): H 7.900 7.900 8.174 -0.274 RESID 218 (C): N 111.318 111.318 116.349 -5.031 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.908 2.037 RESID 218 (C): CB 27.627 27.627 28.213 -0.586 RESID 218 (C): H 7.318 7.318 7.660 -0.342 RESID 219 (Q): N 122.549 122.549 121.592 0.957 RESID 219 (Q): C 176.515 176.515 176.613 -0.098 RESID 219 (Q): CA 57.863 57.863 57.439 0.424 RESID 219 (Q): CB 27.685 27.685 28.901 -1.216 RESID 219 (Q): H 7.437 7.437 7.325 0.112 RESID 220 (G): N 110.115 110.115 113.974 -3.859 RESID 220 (G): C 174.546 174.546 174.013 0.533 RESID 220 (G): CA 44.931 44.931 45.431 -0.500 RESID 220 (G): H 8.555 8.555 8.701 -0.146 N HA C CA CB H RESID 3 (V): -0.383 ----- -0.291 -1.832 -2.160 -0.110 RESID 4 (Q): 0.821 ----- 0.966 0.142 -0.867 -0.266 RESID 5 (N): 0.974 ----- 0.047 -3.370 -0.865 0.020 RESID 6 (L): -2.716 ----- 1.374 -0.274 -1.425 -0.439 RESID 7 (Q): -1.740 ----- -0.095 0.282 -0.572 -0.455 RESID 8 (G): 0.662 ----- 0.292 -0.085 ----- 0.450 RESID 9 (Q): 1.157 ----- -0.340 -1.143 -0.649 -0.172 RESID 10 (M): -1.461 ----- -0.080 -0.554 -0.685 -0.222 RESID 11 (V): -3.620 ----- -0.046 0.296 -1.645 0.044 RESID 12 (H): -1.301 ----- ----- 0.806 0.920 0.142 RESID 13 (Q): -0.915 ----- 0.026 -0.419 0.612 0.170 RESID 14 (A): -2.912 ----- 0.135 -0.529 -1.577 -0.080 RESID 15 (I): -0.332 ----- -1.861 -0.242 -0.673 -0.266 RESID 16 (S): 1.222 ----- -0.008 -0.860 -1.177 -0.021 RESID 17 (P): ----- ----- 0.608 -0.450 -0.685 ----- RESID 18 (R): -0.543 ----- 1.051 -0.203 -0.826 0.251 RESID 19 (T): 1.787 ----- -0.811 -1.181 -0.752 0.230 RESID 20 (L): 0.035 ----- -0.267 -0.773 -1.269 -0.456 RESID 21 (N): -1.279 ----- -0.108 -0.882 -0.545 0.181 RESID 22 (A): -1.221 ----- ----- -0.685 -0.714 -0.340 RESID 23 (W): ----- ----- -2.201 -2.076 -0.545 ----- RESID 24 (V): 0.077 ----- 0.428 0.021 -0.540 0.092 RESID 25 (K): -3.442 ----- 0.082 -1.044 -1.525 0.180 RESID 26 (V): ----- ----- -0.364 -1.171 ----- ----- RESID 27 (V): 1.638 ----- 1.251 -0.825 -0.920 -0.137 RESID 28 (E): 1.040 ----- -0.623 -0.478 -0.537 0.613 RESID 29 (E): -2.088 ----- -0.341 -0.059 -0.342 -0.023 RESID 30 (K): -4.121 ----- 0.994 0.903 1.538 0.005 RESID 31 (A): 0.110 ----- -2.997 -1.982 -1.640 0.442 RESID 32 (F): 0.178 ----- 0.411 2.950 -1.301 -0.033 RESID 33 (S): -4.914 ----- -1.458 0.184 -0.197 -0.316 RESID 34 (P): ----- ----- 0.186 0.338 -1.003 ----- RESID 35 (E): 0.570 ----- -1.138 -0.625 0.275 -0.243 RESID 36 (V): -2.542 ----- -1.168 -1.501 -0.530 0.161 RESID 37 (I): -0.942 ----- 0.406 0.032 -1.434 -0.086 RESID 38 (P): ----- ----- 1.342 -1.030 -1.754 ----- RESID 39 (M): -0.764 ----- -1.106 0.284 -0.651 -0.584 RESID 40 (F): -0.147 ----- 1.416 -0.179 -1.216 -0.148 RESID 41 (S): 0.226 ----- 0.343 1.131 ----- 0.326 RESID 42 (A): -0.290 ----- 0.117 -0.282 -1.458 0.276 RESID 44 (S): 0.270 ----- 0.551 -0.049 -0.257 -0.200 RESID 45 (E): 1.947 ----- 0.558 0.208 -1.244 -0.175 RESID 46 (G): 3.531 ----- 0.559 0.175 ----- 0.637 RESID 47 (A): -4.637 ----- 1.196 0.667 -0.168 -0.090 RESID 48 (T): -6.625 ----- -0.110 -0.703 0.570 0.633 RESID 49 (P): ----- ----- -1.502 0.342 -1.883 ----- RESID 50 (Q): -0.934 ----- 1.010 0.659 0.118 0.420 RESID 51 (D): 0.029 ----- -0.811 -0.103 0.150 0.203 RESID 52 (L): 0.478 ----- 0.019 -0.427 -2.301 -0.270 RESID 53 (N): 0.783 ----- 0.573 -0.022 -1.673 0.213 RESID 54 (T): 2.103 ----- 0.229 -0.116 -1.187 0.366 RESID 55 (M): 0.090 ----- 0.089 0.374 -0.444 -0.077 RESID 56 (L): 0.090 ----- -0.104 -0.478 -1.184 0.467 RESID 57 (N): -1.029 ----- -0.210 -1.560 -1.149 -0.185 RESID 58 (T): -3.334 ----- -0.967 -1.611 -0.147 -0.343 RESID 59 (V): 5.059 ----- -0.983 2.067 -1.258 -0.195 RESID 60 (G): 2.647 ----- -0.841 -2.358 ----- 0.646 RESID 61 (G): 0.509 ----- -1.479 -1.087 ----- -0.176 RESID 62 (H): -2.845 ----- ----- -0.682 0.490 0.448 RESID 63 (Q): -4.903 ----- 1.053 0.345 -1.493 0.372 RESID 64 (A): 0.098 ----- 1.335 -0.575 -1.171 0.158 RESID 65 (A): 0.230 ----- -0.068 -0.586 -1.046 -0.314 RESID 66 (M): -3.040 ----- 1.394 -2.777 -2.888 -0.155 RESID 67 (Q): 0.989 ----- -0.074 -0.727 -1.791 0.025 RESID 68 (M): 1.437 ----- 0.582 0.908 -0.275 -0.183 RESID 69 (L): 3.207 ----- -0.481 0.499 -0.437 -0.195 RESID 70 (K): -0.893 ----- 0.179 -0.978 -1.523 -0.084 RESID 71 (E): 0.887 ----- 0.200 -0.285 -1.181 0.196 RESID 72 (T): 0.567 ----- -0.385 -0.421 -0.639 0.096 RESID 73 (I): 0.929 ----- -0.733 -0.706 -0.879 -0.251 RESID 74 (N): -0.694 ----- 1.197 -0.967 -1.328 -0.365 RESID 75 (E): 1.825 ----- 0.881 -0.422 -1.000 0.047 RESID 76 (E): 2.152 ----- 0.952 -0.598 -2.232 -0.017 RESID 77 (A): 3.014 ----- -0.708 -0.432 -1.337 0.306 RESID 78 (A): -0.603 ----- 1.682 -0.659 -1.474 -0.201 RESID 79 (E): 2.983 ----- -0.044 -0.487 -1.239 0.048 RESID 80 (W): -1.409 ----- 1.768 0.617 -0.728 -0.435 RESID 81 (D): 0.413 ----- 0.420 0.310 -1.526 -0.034 RESID 82 (R): 1.843 ----- -0.166 0.862 -0.177 0.401 RESID 83 (L): 0.055 ----- -0.439 -1.711 -0.895 -0.194 RESID 84 (H): 1.705 ----- ----- 0.039 -2.135 -0.072 RESID 85 (P): ----- ----- 0.000 0.325 -1.237 ----- RESID 86 (V): 1.366 ----- 0.960 -1.067 -0.244 -0.042 RESID 87 (H): 0.162 ----- ----- -0.112 -1.188 0.334 RESID 88 (A): -0.168 ----- -0.299 -0.791 -0.943 -0.182 RESID 89 (G): 0.449 ----- -1.800 -0.055 ----- -0.254 RESID 90 (P): ----- ----- 0.761 -0.100 -1.235 ----- RESID 91 (I): 0.087 ----- -0.336 -0.040 -0.192 0.042 RESID 92 (A): 0.169 ----- -1.895 -0.869 -1.449 -0.102 RESID 93 (P): ----- ----- 0.988 -0.883 -1.247 ----- RESID 94 (G): 8.414 ----- 0.475 -0.028 ----- 0.466 RESID 95 (Q): 1.626 ----- 0.027 -0.115 -2.470 -0.097 RESID 96 (M): 1.436 ----- 0.679 0.101 -1.432 0.052 RESID 97 (R): -3.248 ----- -0.944 -1.822 -2.309 0.117 RESID 98 (E): -1.290 ----- -0.555 -0.960 -0.909 -0.116 RESID 99 (P): ----- ----- 0.817 0.198 ----- ----- RESID 100 (R): 1.752 ----- 0.057 -2.377 -2.204 0.921 RESID 101 (G): 7.933 ----- 0.013 0.674 ----- 2.300 RESID 102 (S): -0.455 ----- 1.127 -0.710 -1.000 0.774 RESID 103 (D): -0.444 ----- 1.735 -0.590 0.251 -0.027 RESID 104 (I): 7.084 ----- -3.785 1.323 -1.681 -0.043 RESID 105 (A): -5.690 ----- -0.318 -1.534 -1.543 -0.634 RESID 106 (G): -4.317 ----- -1.765 -0.809 ----- -0.356 RESID 107 (T): -1.354 ----- 1.225 -1.473 -0.742 0.241 RESID 108 (T): -5.407 ----- -0.711 -1.152 -0.910 -0.513 RESID 109 (S): -3.597 ----- 0.909 -3.590 1.211 -0.850 RESID 110 (T): -3.822 ----- 0.437 -2.474 0.548 0.461 RESID 111 (L): -2.686 ----- -0.190 -1.105 -1.568 0.146 RESID 112 (Q): -1.849 ----- 1.731 -0.587 -0.911 -0.640 RESID 113 (E): 2.446 ----- -1.280 -1.113 -0.512 -0.872 RESID 114 (Q): -1.371 ----- -0.538 0.194 -1.958 -0.271 RESID 115 (I): -1.595 ----- 1.404 0.200 -0.442 -0.059 RESID 116 (G): 3.316 ----- -0.718 -0.135 ----- -0.119 RESID 117 (W): -1.575 ----- 0.703 1.922 -2.440 0.163 RESID 118 (M): -1.144 ----- 0.114 0.429 0.907 0.098 RESID 119 (T): -4.261 ----- -0.762 -0.840 -0.108 0.001 RESID 120 (H): 0.084 ----- ----- -0.159 -3.075 -0.611 RESID 121 (N): -0.418 ----- -1.028 -2.142 0.697 -0.012 RESID 123 (P): ----- ----- 1.254 0.341 -0.444 ----- RESID 124 (I): 0.564 ----- 1.575 0.641 -1.180 -0.388 RESID 125 (P): ----- ----- -0.085 0.380 -2.263 ----- RESID 126 (V): -2.826 ----- -0.636 -0.155 -0.814 0.926 RESID 127 (G): -1.847 ----- -0.926 -0.489 ----- -0.709 RESID 128 (E): -0.403 ----- 0.768 -1.171 -1.058 -0.085 RESID 129 (I): 1.423 ----- -1.175 -0.180 -0.569 0.044 RESID 130 (Y): -2.330 ----- 1.149 -4.685 -1.965 -0.488 RESID 131 (K): -2.710 ----- -0.854 0.207 -1.103 0.071 RESID 132 (R): -1.619 ----- 0.415 -0.142 -1.678 -0.335 RESID 133 (W): 3.655 ----- -0.533 -0.900 -0.131 0.286 RESID 134 (I): -0.363 ----- -0.059 -0.821 -0.562 0.442 RESID 135 (I): 1.549 ----- 0.372 0.377 -1.100 0.594 RESID 136 (L): 1.999 ----- 1.825 0.321 -1.098 -0.025 RESID 137 (G): 1.539 ----- -0.579 -0.045 ----- 0.108 RESID 138 (L): 0.548 ----- 0.222 -0.175 -0.600 1.006 RESID 139 (N): 0.193 ----- 0.381 -0.007 0.181 0.274 RESID 140 (K): -0.818 ----- -0.129 1.040 -0.421 -0.066 RESID 141 (I): -0.011 ----- 0.706 -0.862 -0.711 -0.019 RESID 142 (V): -1.911 ----- 1.658 -0.968 -1.184 0.221 RESID 143 (R): 0.529 ----- -0.536 -0.792 -1.305 -0.421 RESID 144 (M): 0.178 ----- -0.516 -0.946 -0.981 0.143 RESID 145 (Y): -1.883 ----- 0.080 -2.146 -0.607 -0.044 RESID 146 (S): 7.655 ----- ----- -0.469 -3.003 -0.481 RESID 147 (P): ----- ----- -0.153 -0.408 -1.411 ----- RESID 148 (T): -0.596 ----- 0.034 -0.959 -0.191 0.174 RESID 149 (S): -3.410 ----- 3.268 -0.659 -2.234 -0.304 RESID 150 (I): 2.977 ----- 0.003 -1.103 -0.972 0.098 RESID 151 (L): -4.035 ----- 1.308 -1.547 -0.626 -0.560 RESID 152 (D): 2.164 ----- 0.075 0.420 1.084 -0.818 RESID 153 (I): -1.554 ----- -0.929 -1.222 -1.010 -0.357 RESID 154 (R): -1.798 ----- 0.722 -0.212 -1.059 0.245 RESID 155 (Q): 1.687 ----- 0.849 -0.789 -2.670 0.002 RESID 156 (G): 3.363 ----- -1.369 1.241 ----- 0.711 RESID 157 (P): ----- ----- -0.483 0.545 -2.425 ----- RESID 158 (K): -1.610 ----- -0.171 -1.681 -1.910 0.446 RESID 159 (E): 4.549 ----- -0.234 -0.645 0.615 -0.618 RESID 160 (P): ----- ----- 0.596 -0.243 -0.571 ----- RESID 161 (F): 3.352 ----- -0.042 0.459 -1.416 0.187 RESID 162 (R): -1.916 ----- -0.642 0.239 -0.072 0.331 RESID 163 (D): -1.021 ----- 0.509 0.133 -1.316 -0.834 RESID 164 (Y): 2.963 ----- -1.787 -1.863 -0.889 -0.078 RESID 165 (V): 1.561 ----- 0.104 -0.920 -0.577 0.223 RESID 166 (D): -1.533 ----- 0.215 -0.184 -0.177 -0.331 RESID 167 (R): -0.066 ----- 0.269 0.489 -0.068 -0.078 RESID 168 (F): 3.283 ----- 0.071 -0.165 -0.370 0.361 RESID 169 (Y): -2.768 ----- 1.600 1.013 -2.136 -0.129 RESID 170 (K): 1.458 ----- 0.472 -0.388 -0.895 -0.168 RESID 171 (T): 0.781 ----- -0.795 -0.405 -0.870 -0.265 RESID 172 (L): 0.291 ----- 0.259 -0.536 -0.391 -0.258 RESID 173 (R): -0.940 ----- 0.138 -0.425 -0.607 -0.058 RESID 174 (A): 3.355 ----- 1.457 0.853 -1.446 0.257 RESID 175 (E): -0.826 ----- ----- 1.317 -1.513 0.525 RESID 176 (Q): ----- ----- 1.307 1.065 0.660 ----- RESID 177 (A): -2.792 ----- 1.788 1.493 -2.712 -0.063 RESID 178 (S): -0.350 ----- -1.270 -0.556 -1.022 -0.199 RESID 179 (Q): -1.525 ----- ----- -2.476 -0.178 -0.504 RESID 182 (K): ----- ----- -1.810 ----- ----- ----- RESID 183 (N): 0.518 ----- -1.572 -2.558 -0.231 0.040 RESID 184 (A): 1.735 ----- -1.073 -1.850 -0.296 0.474 RESID 185 (A): 1.110 ----- -0.391 -2.607 -0.951 0.360 RESID 186 (T): 3.467 ----- -1.079 -1.116 -0.230 0.040 RESID 187 (E): -0.658 ----- 0.177 0.477 -1.913 0.336 RESID 188 (T): 3.122 ----- 0.554 1.144 -2.059 -0.536 RESID 189 (L): -1.169 ----- -0.246 -0.918 -0.692 -0.011 RESID 190 (L): 0.651 ----- 2.507 -0.321 -0.625 -0.085 RESID 191 (V): 2.588 ----- -1.405 0.255 -0.749 -0.083 RESID 192 (Q): -3.943 ----- -0.027 -0.170 -0.627 -0.740 RESID 193 (N): 0.555 ----- 0.921 -0.362 -1.431 -0.687 RESID 194 (A): 2.211 ----- -1.067 -0.622 -1.693 -0.258 RESID 195 (N): -0.019 ----- -2.358 -1.208 -2.748 0.599 RESID 196 (P): ----- ----- 0.789 0.256 -0.608 ----- RESID 197 (D): -0.424 ----- 0.785 0.595 -0.389 -1.352 RESID 198 (C): -3.162 ----- 0.544 1.570 -0.642 0.281 RESID 199 (K): 0.882 ----- -0.464 0.854 -1.008 0.808 RESID 200 (T): 0.721 ----- -0.139 0.455 -0.105 -0.186 RESID 201 (I): 0.995 ----- 0.117 -0.004 -0.587 -0.341 RESID 202 (L): -1.309 ----- 1.673 -0.636 -0.442 -0.083 RESID 203 (K): 1.089 ----- 1.222 0.409 -1.894 -0.038 RESID 204 (A): -0.475 ----- 1.195 1.150 -1.836 -0.341 RESID 205 (L): -1.700 ----- 0.983 1.775 -1.409 0.135 RESID 206 (G): -2.560 ----- -3.293 -0.410 ----- -0.993 RESID 207 (P): ----- ----- 0.508 -0.908 -1.163 ----- RESID 208 (G): 3.001 ----- 0.968 0.463 ----- 0.369 RESID 209 (A): -1.197 ----- 0.287 -0.467 -0.823 -0.751 RESID 210 (T): -5.084 ----- -0.021 -1.278 0.841 0.736 RESID 211 (L): -2.503 ----- 0.775 -0.788 -1.551 0.034 RESID 212 (E): -0.460 ----- 0.608 -0.202 -0.661 -0.472 RESID 213 (E): 1.175 ----- 0.892 -0.118 -0.640 0.231 RESID 214 (M): 1.282 ----- -0.940 0.082 -0.456 -0.006 RESID 215 (M): -1.738 ----- 1.343 1.605 0.261 0.242 RESID 216 (T): 2.599 ----- -0.330 -0.551 -0.627 0.254 RESID 217 (A): -1.277 ----- 0.993 -0.017 -0.495 -0.274 RESID 218 (C): -5.031 ----- 1.514 2.037 -0.586 -0.342 RESID 219 (Q): 0.957 ----- -0.098 0.424 -1.216 0.112 RESID 220 (G): -3.859 ----- 0.533 -0.500 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 196 Average Difference: 0.110 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 206 Average Difference: -0.074 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 214 Average Difference: 0.358 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.274 ppm Count: 196 Average Difference: 0.945 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 196 Average Difference: 0.010 +/- 0.418 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.970 4.821 RESID 2 (I): C 175.063 175.063 174.603 0.460 RESID 2 (I): CA 60.065 60.065 59.666 0.399 RESID 2 (I): CB 36.867 36.867 41.275 -4.407 RESID 2 (I): H 8.831 8.831 7.983 0.848 RESID 3 (V): N 123.354 123.354 123.472 -0.118 RESID 3 (V): C 173.617 173.617 173.927 -0.310 RESID 3 (V): CA 58.823 58.823 60.675 -1.851 RESID 3 (V): CB 34.329 34.329 36.404 -2.075 RESID 3 (V): H 8.860 8.860 9.019 -0.159 RESID 4 (Q): N 122.481 122.481 122.058 0.423 RESID 4 (Q): C 176.888 176.888 175.656 1.232 RESID 4 (Q): CA 54.550 54.550 54.567 -0.017 RESID 4 (Q): CB 29.830 29.830 30.738 -0.908 RESID 4 (Q): H 8.296 8.296 8.510 -0.214 RESID 5 (N): N 124.947 124.947 123.134 1.813 RESID 5 (N): C 177.119 177.119 177.377 -0.258 RESID 5 (N): CA 50.735 50.735 53.617 -2.882 RESID 5 (N): CB 38.044 38.044 39.538 -1.494 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 124.056 -4.873 RESID 6 (L): C 178.117 178.117 176.610 1.507 RESID 6 (L): CA 56.988 56.988 57.134 -0.146 RESID 6 (L): CB 40.486 40.486 42.091 -1.605 RESID 6 (L): H 8.105 8.105 8.691 -0.586 RESID 7 (Q): N 116.388 116.388 117.697 -1.309 RESID 7 (Q): C 176.227 176.227 176.290 -0.063 RESID 7 (Q): CA 55.791 55.791 55.432 0.359 RESID 7 (Q): CB 27.704 27.704 27.916 -0.212 RESID 7 (Q): H 7.501 7.501 8.145 -0.644 RESID 8 (G): N 108.183 108.183 106.908 1.275 RESID 8 (G): C 174.173 174.173 173.902 0.271 RESID 8 (G): CA 45.064 45.064 45.231 -0.167 RESID 8 (G): H 8.026 8.026 7.627 0.399 RESID 9 (Q): N 120.487 120.487 119.120 1.367 RESID 9 (Q): C 175.131 175.131 175.533 -0.402 RESID 9 (Q): CA 53.886 53.886 55.115 -1.229 RESID 9 (Q): CB 28.735 28.735 29.231 -0.496 RESID 9 (Q): H 7.851 7.851 8.014 -0.163 RESID 10 (M): N 121.210 121.210 123.089 -1.879 RESID 10 (M): C 175.932 175.932 176.378 -0.446 RESID 10 (M): CA 53.785 53.785 53.992 -0.207 RESID 10 (M): CB 30.347 30.347 30.919 -0.572 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 116.712 3.704 RESID 11 (V): C 174.205 174.205 173.893 0.312 RESID 11 (V): CA 59.235 59.235 58.479 0.756 RESID 11 (V): CB 34.596 34.596 34.876 -0.280 RESID 11 (V): H 9.040 9.040 8.983 0.057 RESID 12 (H): N 121.909 121.909 121.931 -0.022 RESID 12 (H): CA 56.870 56.870 55.901 0.969 RESID 12 (H): CB 31.668 31.668 31.006 0.662 RESID 12 (H): H 8.642 8.642 8.687 -0.045 RESID 13 (Q): N 126.082 126.082 126.957 -0.875 RESID 13 (Q): C 173.720 173.720 174.061 -0.341 RESID 13 (Q): CA 53.626 53.626 54.157 -0.531 RESID 13 (Q): CB 31.475 31.475 30.742 0.733 RESID 13 (Q): H 7.896 7.896 7.753 0.143 RESID 14 (A): N 125.781 125.781 126.834 -1.053 RESID 14 (A): C 178.131 178.131 177.841 0.290 RESID 14 (A): CA 51.739 51.739 52.197 -0.458 RESID 14 (A): CB 18.009 18.009 19.664 -1.655 RESID 14 (A): H 8.247 8.247 8.291 -0.044 RESID 15 (I): N 121.877 121.877 122.980 -1.103 RESID 15 (I): C 174.650 174.650 176.451 -1.801 RESID 15 (I): CA 61.603 61.603 61.785 -0.182 RESID 15 (I): CB 37.613 37.613 38.173 -0.560 RESID 15 (I): H 8.202 8.202 8.520 -0.318 RESID 16 (S): N 123.697 123.697 123.008 0.689 RESID 16 (S): C 174.298 174.298 174.288 0.010 RESID 16 (S): CA 55.836 55.836 57.654 -1.817 RESID 16 (S): CB 63.057 63.057 63.400 -0.343 RESID 16 (S): H 8.384 8.384 8.462 -0.078 RESID 17 (P): C 178.827 178.827 178.465 0.362 RESID 17 (P): CA 64.869 64.869 65.593 -0.724 RESID 17 (P): CB 31.142 31.142 31.997 -0.855 RESID 18 (R): N 116.504 116.504 117.218 -0.714 RESID 18 (R): C 179.351 179.351 178.261 1.090 RESID 18 (R): CA 58.833 58.833 59.585 -0.752 RESID 18 (R): CB 28.926 28.926 30.019 -1.093 RESID 18 (R): H 7.897 7.897 8.554 -0.657 RESID 19 (T): N 119.908 119.908 117.678 2.230 RESID 19 (T): C 175.817 175.817 176.696 -0.879 RESID 19 (T): CA 65.762 65.762 66.726 -0.964 RESID 19 (T): CB 67.762 67.762 68.426 -0.664 RESID 19 (T): H 7.618 7.618 7.358 0.260 RESID 20 (L): N 121.346 121.346 122.381 -1.035 RESID 20 (L): C 178.591 178.591 179.266 -0.675 RESID 20 (L): CA 57.830 57.830 58.407 -0.577 RESID 20 (L): CB 40.426 40.426 41.653 -1.227 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.481 -1.150 RESID 21 (N): C 177.526 177.526 177.452 0.074 RESID 21 (N): CA 55.679 55.679 56.475 -0.796 RESID 21 (N): CB 37.657 37.657 38.815 -1.158 RESID 21 (N): H 8.517 8.517 8.296 0.221 RESID 22 (A): N 122.526 122.526 123.503 -0.977 RESID 22 (A): CA 54.428 54.428 55.184 -0.756 RESID 22 (A): CB 17.409 17.409 18.029 -0.620 RESID 22 (A): H 7.702 7.702 7.980 -0.278 RESID 23 (W): C 175.906 175.906 178.093 -2.187 RESID 23 (W): CA 58.122 58.122 60.135 -2.013 RESID 23 (W): CB 29.341 29.341 29.892 -0.551 RESID 24 (V): N 118.480 118.480 118.343 0.137 RESID 24 (V): C 178.306 178.306 177.850 0.456 RESID 24 (V): CA 66.097 66.097 66.062 0.035 RESID 24 (V): CB 30.675 30.675 31.195 -0.520 RESID 24 (V): H 8.221 8.221 8.108 0.113 RESID 25 (K): N 118.035 118.035 121.506 -3.471 RESID 25 (K): C 178.704 178.704 178.634 0.070 RESID 25 (K): CA 58.386 58.386 59.430 -1.044 RESID 25 (K): CB 30.792 30.792 32.337 -1.545 RESID 25 (K): H 7.698 7.698 7.508 0.190 RESID 26 (V): C 177.469 177.469 178.005 -0.536 RESID 26 (V): CA 65.601 65.601 66.617 -1.016 RESID 27 (V): N 120.533 120.533 118.834 1.699 RESID 27 (V): C 179.017 179.017 177.679 1.338 RESID 27 (V): CA 65.302 65.302 66.070 -0.768 RESID 27 (V): CB 29.846 29.846 30.681 -0.835 RESID 27 (V): H 7.246 7.246 7.357 -0.111 RESID 28 (E): N 119.999 119.999 119.281 0.718 RESID 28 (E): C 178.548 178.548 179.305 -0.757 RESID 28 (E): CA 58.829 58.829 59.340 -0.512 RESID 28 (E): CB 28.996 28.996 29.537 -0.541 RESID 28 (E): H 8.163 8.163 7.578 0.585 RESID 29 (E): N 116.358 116.358 118.291 -1.933 RESID 29 (E): C 178.425 178.425 178.644 -0.219 RESID 29 (E): CA 58.042 58.042 58.107 -0.065 RESID 29 (E): CB 29.953 29.953 30.432 -0.479 RESID 29 (E): H 8.002 8.002 8.022 -0.020 RESID 30 (K): N 115.943 115.943 119.569 -3.626 RESID 30 (K): C 176.723 176.723 175.843 0.880 RESID 30 (K): CA 54.979 54.979 53.957 1.022 RESID 30 (K): CB 31.428 31.428 30.171 1.257 RESID 30 (K): H 8.310 8.310 8.242 0.068 RESID 31 (A): N 123.665 123.665 123.373 0.292 RESID 31 (A): C 174.015 174.015 176.709 -2.694 RESID 31 (A): CA 52.642 52.642 54.434 -1.792 RESID 31 (A): CB 16.588 16.588 18.472 -1.884 RESID 31 (A): H 7.781 7.781 7.284 0.497 RESID 32 (F): N 113.862 113.862 117.187 -3.325 RESID 32 (F): C 174.661 174.661 174.563 0.098 RESID 32 (F): CA 57.609 57.609 56.011 1.599 RESID 32 (F): CB 36.578 36.578 37.977 -1.399 RESID 32 (F): H 7.179 7.179 8.061 -0.882 RESID 33 (S): N 114.864 114.864 117.585 -2.721 RESID 33 (S): C 173.330 173.330 174.748 -1.418 RESID 33 (S): CA 56.575 56.575 55.891 0.684 RESID 33 (S): CB 62.710 62.710 64.225 -1.516 RESID 33 (S): H 7.105 7.105 7.567 -0.462 RESID 34 (P): C 178.587 178.587 178.076 0.511 RESID 34 (P): CA 65.758 65.758 65.268 0.490 RESID 34 (P): CB 30.853 30.853 31.777 -0.924 RESID 35 (E): N 116.240 116.240 117.992 -1.752 RESID 35 (E): C 177.344 177.344 178.205 -0.861 RESID 35 (E): CA 58.325 58.325 58.540 -0.215 RESID 35 (E): CB 28.896 28.896 28.925 -0.029 RESID 35 (E): H 8.506 8.506 7.704 0.802 RESID 36 (V): N 117.206 117.206 119.689 -2.483 RESID 36 (V): C 176.812 176.812 177.163 -0.351 RESID 36 (V): CA 64.643 64.643 66.054 -1.411 RESID 36 (V): CB 30.708 30.708 32.072 -1.364 RESID 36 (V): H 8.179 8.179 7.801 0.378 RESID 37 (I): N 119.576 119.576 120.428 -0.852 RESID 37 (I): C 175.364 175.364 174.860 0.504 RESID 37 (I): CA 67.294 67.294 67.290 0.004 RESID 37 (I): CB 34.031 34.031 35.550 -1.519 RESID 37 (I): H 7.438 7.438 7.578 -0.140 RESID 38 (P): C 180.208 180.208 179.050 1.158 RESID 38 (P): CA 64.991 64.991 65.959 -0.968 RESID 38 (P): CB 29.647 29.647 31.595 -1.948 RESID 39 (M): N 116.413 116.413 116.597 -0.184 RESID 39 (M): C 177.328 177.328 178.320 -0.992 RESID 39 (M): CA 57.774 57.774 57.413 0.360 RESID 39 (M): CB 31.107 31.107 31.615 -0.508 RESID 39 (M): H 7.024 7.024 7.531 -0.507 RESID 40 (F): N 120.989 120.989 121.017 -0.028 RESID 40 (F): C 178.739 178.739 177.310 1.429 RESID 40 (F): CA 61.458 61.458 61.662 -0.204 RESID 40 (F): CB 37.571 37.571 38.935 -1.364 RESID 40 (F): H 8.736 8.736 8.984 -0.248 RESID 41 (S): N 114.834 114.834 115.653 -0.819 RESID 41 (S): C 175.784 175.784 175.779 0.005 RESID 41 (S): CA 61.979 61.979 61.461 0.519 RESID 41 (S): H 8.329 8.329 8.193 0.136 RESID 42 (A): N 122.458 122.458 123.700 -1.242 RESID 42 (A): C 180.324 180.324 180.402 -0.078 RESID 42 (A): CA 54.372 54.372 54.483 -0.111 RESID 42 (A): CB 17.418 17.418 18.927 -1.509 RESID 42 (A): H 7.710 7.710 7.467 0.243 RESID 44 (S): N 109.668 109.668 112.610 -2.942 RESID 44 (S): C 174.789 174.789 173.836 0.953 RESID 44 (S): CA 57.032 57.032 58.102 -1.070 RESID 44 (S): CB 62.801 62.801 62.672 0.129 RESID 44 (S): H 7.079 7.079 7.542 -0.463 RESID 45 (E): N 125.622 125.622 121.459 4.163 RESID 45 (E): C 178.227 178.227 177.017 1.210 RESID 45 (E): CA 57.752 57.752 57.592 0.160 RESID 45 (E): CB 28.288 28.288 29.560 -1.272 RESID 45 (E): H 7.015 7.015 7.045 -0.030 RESID 46 (G): N 115.828 115.828 111.248 4.580 RESID 46 (G): C 174.318 174.318 174.279 0.039 RESID 46 (G): CA 45.438 45.438 44.921 0.517 RESID 46 (G): H 9.212 9.212 8.438 0.774 RESID 47 (A): N 120.284 120.284 124.678 -4.394 RESID 47 (A): C 178.457 178.457 177.079 1.378 RESID 47 (A): CA 52.699 52.699 52.089 0.610 RESID 47 (A): CB 19.291 19.291 19.530 -0.239 RESID 47 (A): H 7.416 7.416 7.458 -0.042 RESID 48 (T): N 109.449 109.449 116.227 -6.778 RESID 48 (T): C 174.625 174.625 174.554 0.071 RESID 48 (T): CA 59.499 59.499 60.447 -0.948 RESID 48 (T): CB 68.913 68.913 68.584 0.329 RESID 48 (T): H 8.718 8.718 8.187 0.531 RESID 49 (P): C 176.943 176.943 178.456 -1.513 RESID 49 (P): CA 66.751 66.751 66.271 0.480 RESID 49 (P): CB 29.736 29.736 31.645 -1.909 RESID 50 (Q): N 116.424 116.424 117.247 -0.823 RESID 50 (Q): C 178.919 178.919 177.817 1.102 RESID 50 (Q): CA 59.693 59.693 59.150 0.543 RESID 50 (Q): CB 28.084 28.084 28.272 -0.188 RESID 50 (Q): H 8.342 8.342 7.956 0.386 RESID 51 (D): N 120.826 120.826 120.409 0.417 RESID 51 (D): C 178.224 178.224 179.040 -0.816 RESID 51 (D): CA 57.228 57.228 57.280 -0.052 RESID 51 (D): CB 40.617 40.617 40.574 0.043 RESID 51 (D): H 7.919 7.919 7.667 0.252 RESID 52 (L): N 120.317 120.317 119.652 0.665 RESID 52 (L): C 178.982 178.982 179.095 -0.113 RESID 52 (L): CA 57.690 57.690 58.186 -0.496 RESID 52 (L): CB 39.442 39.442 41.780 -2.338 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.225 0.938 RESID 53 (N): C 178.149 178.149 177.545 0.604 RESID 53 (N): CA 56.040 56.040 56.054 -0.014 RESID 53 (N): CB 36.716 36.716 38.541 -1.825 RESID 53 (N): H 8.595 8.595 8.401 0.194 RESID 54 (T): N 120.183 120.183 118.045 2.138 RESID 54 (T): C 177.093 177.093 176.363 0.730 RESID 54 (T): CA 66.747 66.747 67.082 -0.335 RESID 54 (T): CB 67.605 67.605 68.924 -1.319 RESID 54 (T): H 8.362 8.362 8.026 0.336 RESID 55 (M): N 120.374 120.374 119.401 0.973 RESID 55 (M): C 179.477 179.477 179.293 0.184 RESID 55 (M): CA 59.922 59.922 57.947 1.976 RESID 55 (M): CB 32.091 32.091 31.556 0.535 RESID 55 (M): H 7.905 7.905 7.979 -0.074 RESID 56 (L): N 121.034 121.034 120.112 0.922 RESID 56 (L): C 178.977 178.977 179.425 -0.448 RESID 56 (L): CA 57.690 57.690 57.565 0.125 RESID 56 (L): CB 40.223 40.223 41.320 -1.097 RESID 56 (L): H 8.525 8.525 8.048 0.477 RESID 57 (N): N 116.447 116.447 118.586 -2.139 RESID 57 (N): C 177.102 177.102 177.751 -0.649 RESID 57 (N): CA 54.773 54.773 56.028 -1.255 RESID 57 (N): CB 37.490 37.490 38.711 -1.221 RESID 57 (N): H 8.375 8.375 8.649 -0.274 RESID 58 (T): N 111.724 111.724 114.756 -3.032 RESID 58 (T): C 174.958 174.958 175.670 -0.712 RESID 58 (T): CA 63.653 63.653 65.260 -1.607 RESID 58 (T): CB 68.986 68.986 69.133 -0.147 RESID 58 (T): H 7.483 7.483 7.869 -0.386 RESID 59 (V): N 120.153 120.153 115.751 4.402 RESID 59 (V): C 175.994 175.994 176.639 -0.645 RESID 59 (V): CA 62.564 62.564 60.525 2.039 RESID 59 (V): CB 30.523 30.523 31.245 -0.723 RESID 59 (V): H 7.307 7.307 7.548 -0.241 RESID 60 (G): N 113.309 113.309 111.053 2.256 RESID 60 (G): C 174.472 174.472 175.257 -0.785 RESID 60 (G): CA 44.892 44.892 47.301 -2.409 RESID 60 (G): H 8.197 8.197 7.504 0.693 RESID 61 (G): N 108.981 108.981 108.559 0.422 RESID 61 (G): C 173.931 173.931 175.419 -1.488 RESID 61 (G): CA 44.938 44.938 45.983 -1.045 RESID 61 (G): H 8.205 8.205 8.391 -0.186 RESID 62 (H): N 119.423 119.423 122.980 -3.557 RESID 62 (H): CA 55.375 55.375 55.742 -0.367 RESID 62 (H): CB 28.338 28.338 27.981 0.357 RESID 62 (H): H 8.249 8.249 7.793 0.456 RESID 63 (Q): N 120.112 120.112 125.200 -5.088 RESID 63 (Q): C 178.619 178.619 177.114 1.505 RESID 63 (Q): CA 60.016 60.016 59.058 0.958 RESID 63 (Q): CB 27.470 27.470 28.218 -0.748 RESID 63 (Q): H 8.312 8.312 8.025 0.287 RESID 64 (A): N 122.070 122.070 122.004 0.066 RESID 64 (A): C 180.645 180.645 179.240 1.405 RESID 64 (A): CA 54.363 54.363 54.510 -0.147 RESID 64 (A): CB 16.830 16.830 17.672 -0.842 RESID 64 (A): H 8.646 8.646 8.476 0.170 RESID 65 (A): N 122.101 122.101 121.788 0.313 RESID 65 (A): C 179.165 179.165 179.217 -0.052 RESID 65 (A): CA 54.323 54.323 55.020 -0.697 RESID 65 (A): CB 17.403 17.403 18.565 -1.162 RESID 65 (A): H 7.938 7.938 8.272 -0.334 RESID 66 (M): N 115.922 115.922 118.480 -2.558 RESID 66 (M): C 179.437 179.437 178.328 1.109 RESID 66 (M): CA 56.210 56.210 58.297 -2.087 RESID 66 (M): CB 29.680 29.680 32.016 -2.336 RESID 66 (M): H 8.328 8.328 8.479 -0.151 RESID 67 (Q): N 120.598 120.598 118.448 2.150 RESID 67 (Q): C 178.374 178.374 178.461 -0.087 RESID 67 (Q): CA 58.420 58.420 58.791 -0.371 RESID 67 (Q): CB 26.882 26.882 28.169 -1.287 RESID 67 (Q): H 8.174 8.174 8.200 -0.026 RESID 68 (M): N 119.693 119.693 120.500 -0.807 RESID 68 (M): C 179.669 179.669 178.420 1.249 RESID 68 (M): CA 58.406 58.406 57.767 0.639 RESID 68 (M): CB 31.717 31.717 32.193 -0.476 RESID 68 (M): H 7.557 7.557 7.690 -0.133 RESID 69 (L): N 123.248 123.248 119.891 3.357 RESID 69 (L): C 178.454 178.454 178.850 -0.396 RESID 69 (L): CA 58.521 58.521 58.001 0.520 RESID 69 (L): CB 40.712 40.712 41.246 -0.534 RESID 69 (L): H 8.287 8.287 8.394 -0.107 RESID 70 (K): N 119.528 119.528 120.141 -0.613 RESID 70 (K): C 178.891 178.891 178.635 0.256 RESID 70 (K): CA 59.369 59.369 60.397 -1.028 RESID 70 (K): CB 30.800 30.800 32.275 -1.475 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 118.164 0.895 RESID 71 (E): C 179.464 179.464 179.240 0.224 RESID 71 (E): CA 59.103 59.103 59.045 0.058 RESID 71 (E): CB 28.395 28.395 29.146 -0.751 RESID 71 (E): H 8.163 8.163 7.934 0.229 RESID 72 (T): N 117.976 117.976 116.914 1.062 RESID 72 (T): C 175.916 175.916 176.489 -0.573 RESID 72 (T): CA 66.907 66.907 67.339 -0.432 RESID 72 (T): CB 68.163 68.163 68.674 -0.511 RESID 72 (T): H 7.794 7.794 7.677 0.117 RESID 73 (I): N 122.293 122.293 122.025 0.268 RESID 73 (I): C 176.844 176.844 177.576 -0.732 RESID 73 (I): CA 65.347 65.347 65.770 -0.423 RESID 73 (I): CB 37.020 37.020 37.841 -0.821 RESID 73 (I): H 8.260 8.260 8.585 -0.325 RESID 74 (N): N 116.956 116.956 118.129 -1.173 RESID 74 (N): C 178.642 178.642 177.596 1.046 RESID 74 (N): CA 55.588 55.588 56.724 -1.136 RESID 74 (N): CB 37.023 37.023 38.180 -1.157 RESID 74 (N): H 8.165 8.165 8.581 -0.416 RESID 75 (E): N 122.128 122.128 120.740 1.388 RESID 75 (E): C 179.549 179.549 178.579 0.970 RESID 75 (E): CA 58.896 58.896 59.036 -0.140 RESID 75 (E): CB 28.408 28.408 29.159 -0.751 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 119.279 1.578 RESID 76 (E): C 179.419 179.419 178.518 0.901 RESID 76 (E): CA 57.647 57.647 58.297 -0.650 RESID 76 (E): CB 26.078 26.078 28.394 -2.316 RESID 76 (E): H 8.090 8.090 8.116 -0.026 RESID 77 (A): N 124.318 124.318 121.287 3.031 RESID 77 (A): C 178.886 178.886 179.576 -0.690 RESID 77 (A): CA 54.437 54.437 54.863 -0.426 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.929 0.317 RESID 78 (A): N 119.667 119.667 120.577 -0.910 RESID 78 (A): C 181.374 181.374 179.980 1.394 RESID 78 (A): CA 54.261 54.261 54.975 -0.714 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.731 -0.292 RESID 79 (E): N 121.472 121.472 119.034 2.438 RESID 79 (E): C 178.435 178.435 178.526 -0.091 RESID 79 (E): CA 58.099 58.099 58.984 -0.885 RESID 79 (E): CB 28.086 28.086 29.611 -1.525 RESID 79 (E): H 7.696 7.696 7.622 0.074 RESID 80 (W): N 121.572 121.572 122.087 -0.515 RESID 80 (W): C 179.617 179.617 178.420 1.197 RESID 80 (W): CA 61.361 61.361 60.477 0.883 RESID 80 (W): CB 28.839 28.839 29.726 -0.887 RESID 80 (W): H 8.413 8.413 8.749 -0.336 RESID 81 (D): N 120.002 120.002 119.660 0.342 RESID 81 (D): C 178.558 178.558 177.788 0.770 RESID 81 (D): CA 57.136 57.136 57.222 -0.086 RESID 81 (D): CB 38.951 38.951 40.825 -1.874 RESID 81 (D): H 8.161 8.161 8.217 -0.056 RESID 82 (R): N 121.010 121.010 118.882 2.128 RESID 82 (R): C 178.218 178.218 178.232 -0.014 RESID 82 (R): CA 58.773 58.773 58.734 0.039 RESID 82 (R): CB 29.605 29.605 30.280 -0.675 RESID 82 (R): H 7.766 7.766 7.372 0.394 RESID 83 (L): N 117.107 117.107 118.494 -1.387 RESID 83 (L): C 176.303 176.303 177.139 -0.836 RESID 83 (L): CA 54.728 54.728 56.538 -1.810 RESID 83 (L): CB 41.570 41.570 42.425 -0.855 RESID 83 (L): H 7.525 7.525 7.838 -0.313 RESID 84 (H): N 117.358 117.358 114.115 3.243 RESID 84 (H): CA 52.667 52.667 52.416 0.251 RESID 84 (H): CB 26.492 26.492 28.384 -1.892 RESID 84 (H): H 7.603 7.603 7.961 -0.358 RESID 85 (P): C 177.121 177.121 176.970 0.151 RESID 85 (P): CA 62.693 62.693 62.633 0.060 RESID 85 (P): CB 30.970 30.970 32.476 -1.506 RESID 86 (V): N 121.059 121.059 119.308 1.751 RESID 86 (V): C 176.303 176.303 176.012 0.291 RESID 86 (V): CA 61.702 61.702 62.739 -1.037 RESID 86 (V): CB 31.957 31.957 32.540 -0.583 RESID 86 (V): H 8.126 8.126 8.061 0.065 RESID 87 (H): N 125.415 125.415 122.158 3.257 RESID 87 (H): CA 55.425 55.425 54.746 0.679 RESID 87 (H): CB 29.192 29.192 30.566 -1.374 RESID 87 (H): H 8.746 8.746 8.101 0.645 RESID 88 (A): N 127.648 127.648 128.526 -0.878 RESID 88 (A): C 177.480 177.480 178.354 -0.874 RESID 88 (A): CA 51.855 51.855 52.346 -0.491 RESID 88 (A): CB 18.400 18.400 18.787 -0.387 RESID 88 (A): H 8.377 8.377 8.758 -0.382 RESID 89 (G): N 109.302 109.302 108.916 0.386 RESID 89 (G): C 171.236 171.236 172.793 -1.557 RESID 89 (G): CA 43.948 43.948 43.660 0.288 RESID 89 (G): H 7.929 7.929 8.556 -0.627 RESID 90 (P): C 176.953 176.953 176.431 0.522 RESID 90 (P): CA 62.511 62.511 62.955 -0.444 RESID 90 (P): CB 31.228 31.228 32.798 -1.570 RESID 91 (I): N 122.181 122.181 116.845 5.336 RESID 91 (I): C 175.776 175.776 175.480 0.296 RESID 91 (I): CA 59.711 59.711 60.355 -0.644 RESID 91 (I): CB 37.679 37.679 38.521 -0.842 RESID 91 (I): H 8.239 8.239 8.068 0.171 RESID 92 (A): N 130.746 130.746 129.938 0.808 RESID 92 (A): C 175.049 175.049 177.335 -2.286 RESID 92 (A): CA 50.054 50.054 50.618 -0.564 RESID 92 (A): CB 17.059 17.059 18.241 -1.181 RESID 92 (A): H 8.260 8.260 8.484 -0.224 RESID 93 (P): C 178.165 178.165 177.186 0.979 RESID 93 (P): CA 63.580 63.580 64.464 -0.884 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.275 112.275 103.823 8.452 RESID 94 (G): C 174.269 174.269 173.802 0.467 RESID 94 (G): CA 44.895 44.895 44.924 -0.029 RESID 94 (G): H 8.610 8.610 8.138 0.472 RESID 95 (Q): N 120.052 120.052 118.860 1.192 RESID 95 (Q): C 175.195 175.195 175.361 -0.166 RESID 95 (Q): CA 54.175 54.175 54.245 -0.070 RESID 95 (Q): CB 28.925 28.925 31.163 -2.239 RESID 95 (Q): H 7.785 7.785 7.883 -0.098 RESID 96 (M): N 121.572 121.572 119.800 1.772 RESID 96 (M): C 176.072 176.072 175.893 0.179 RESID 96 (M): CA 54.297 54.297 53.484 0.813 RESID 96 (M): CB 33.491 33.491 34.352 -0.861 RESID 96 (M): H 8.414 8.414 8.315 0.099 RESID 97 (R): N 123.907 123.907 124.994 -1.087 RESID 97 (R): C 174.875 174.875 176.581 -1.706 RESID 97 (R): CA 54.851 54.851 56.491 -1.640 RESID 97 (R): CB 29.102 29.102 31.154 -2.052 RESID 97 (R): H 8.664 8.664 8.590 0.074 RESID 98 (E): N 123.482 123.482 126.091 -2.609 RESID 98 (E): C 174.698 174.698 174.968 -0.270 RESID 98 (E): CA 53.830 53.830 54.724 -0.894 RESID 98 (E): CB 28.870 28.870 29.542 -0.672 RESID 98 (E): H 8.642 8.642 8.929 -0.287 RESID 99 (P): C 177.311 177.311 176.858 0.453 RESID 99 (P): CA 62.255 62.255 62.023 0.232 RESID 100 (R): N 122.208 122.208 120.892 1.316 RESID 100 (R): C 178.541 178.541 178.545 -0.004 RESID 100 (R): CA 52.801 52.801 54.071 -1.270 RESID 100 (R): CB 29.642 29.642 31.371 -1.729 RESID 100 (R): H 9.697 9.697 8.472 1.225 RESID 101 (G): N 117.170 117.170 108.709 8.461 RESID 101 (G): C 176.082 176.082 176.024 0.058 RESID 101 (G): CA 48.020 48.020 47.407 0.613 RESID 101 (G): H 11.573 11.573 9.165 2.408 RESID 102 (S): N 115.094 115.094 115.351 -0.257 RESID 102 (S): C 176.937 176.937 175.861 1.076 RESID 102 (S): CA 60.434 60.434 60.594 -0.160 RESID 102 (S): CB 61.273 61.273 62.325 -1.052 RESID 102 (S): H 9.196 9.196 8.376 0.820 RESID 103 (D): N 123.328 123.328 123.758 -0.430 RESID 103 (D): C 179.792 179.792 177.914 1.878 RESID 103 (D): CA 56.436 56.436 56.922 -0.485 RESID 103 (D): CB 40.620 40.620 40.375 0.245 RESID 103 (D): H 7.310 7.310 7.366 -0.056 RESID 104 (I): N 126.102 126.102 118.996 7.106 RESID 104 (I): C 172.720 172.720 176.511 -3.791 RESID 104 (I): CA 65.307 65.307 64.006 1.301 RESID 104 (I): CB 35.733 35.733 37.432 -1.699 RESID 104 (I): H 7.372 7.372 7.442 -0.070 RESID 105 (A): N 112.554 112.554 118.250 -5.696 RESID 105 (A): C 177.247 177.247 177.567 -0.320 RESID 105 (A): CA 50.100 50.100 51.634 -1.534 RESID 105 (A): CB 17.583 17.583 19.128 -1.546 RESID 105 (A): H 6.904 6.904 7.545 -0.641 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.255 -0.357 RESID 107 (T): N 113.544 113.544 115.077 -1.533 RESID 107 (T): C 177.016 177.016 175.664 1.352 RESID 107 (T): CA 63.516 63.516 65.019 -1.502 RESID 107 (T): CB 68.163 68.163 68.963 -0.800 RESID 107 (T): H 8.163 8.163 7.958 0.205 RESID 108 (T): N 106.573 106.573 113.004 -6.431 RESID 108 (T): C 173.268 173.268 174.155 -0.887 RESID 108 (T): CA 60.605 60.605 61.587 -0.982 RESID 108 (T): CB 68.841 68.841 69.642 -0.801 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 117.295 -4.759 RESID 109 (S): C 174.094 174.094 173.679 0.415 RESID 109 (S): CA 53.701 53.701 57.034 -3.333 RESID 109 (S): CB 65.895 65.895 66.790 -0.895 RESID 109 (S): H 7.060 7.060 7.750 -0.690 RESID 110 (T): N 113.004 113.004 113.854 -0.850 RESID 110 (T): C 175.876 175.876 175.773 0.103 RESID 110 (T): CA 59.162 59.162 60.175 -1.013 RESID 110 (T): CB 70.769 70.769 70.357 0.412 RESID 110 (T): H 8.787 8.787 8.735 0.052 RESID 111 (L): N 122.967 122.967 123.562 -0.595 RESID 111 (L): C 178.174 178.174 178.269 -0.095 RESID 111 (L): CA 56.860 56.860 57.919 -1.059 RESID 111 (L): CB 39.984 39.984 41.188 -1.204 RESID 111 (L): H 8.741 8.741 8.675 0.066 RESID 112 (Q): N 116.024 116.024 117.045 -1.021 RESID 112 (Q): C 179.694 179.694 178.546 1.148 RESID 112 (Q): CA 59.104 59.104 59.431 -0.327 RESID 112 (Q): CB 26.831 26.831 27.741 -0.910 RESID 112 (Q): H 8.081 8.081 8.798 -0.717 RESID 113 (E): N 121.141 121.141 120.032 1.109 RESID 113 (E): C 177.759 177.759 179.068 -1.309 RESID 113 (E): CA 58.358 58.358 59.117 -0.759 RESID 113 (E): CB 28.283 28.283 29.142 -0.859 RESID 113 (E): H 7.593 7.593 7.659 -0.066 RESID 114 (Q): N 118.198 118.198 119.406 -1.208 RESID 114 (Q): C 178.242 178.242 178.643 -0.401 RESID 114 (Q): CA 59.583 59.583 59.475 0.108 RESID 114 (Q): CB 26.944 26.944 28.938 -1.994 RESID 114 (Q): H 7.933 7.933 8.159 -0.226 RESID 115 (I): N 118.448 118.448 120.117 -1.669 RESID 115 (I): C 179.560 179.560 178.369 1.191 RESID 115 (I): CA 65.155 65.155 64.783 0.372 RESID 115 (I): CB 37.279 37.279 37.772 -0.492 RESID 115 (I): H 8.568 8.568 8.619 -0.051 RESID 116 (G): N 111.302 111.302 108.090 3.212 RESID 116 (G): C 176.050 176.050 175.612 0.438 RESID 116 (G): CA 46.771 46.771 46.833 -0.062 RESID 116 (G): H 8.091 8.091 8.102 -0.011 RESID 117 (W): N 121.876 121.876 121.063 0.813 RESID 117 (W): C 178.942 178.942 178.205 0.737 RESID 117 (W): CA 61.621 61.621 58.762 2.859 RESID 117 (W): CB 26.857 26.857 29.503 -2.646 RESID 117 (W): H 8.199 8.199 7.824 0.375 RESID 118 (M): N 116.528 116.528 118.114 -1.586 RESID 118 (M): C 177.384 177.384 177.303 0.081 RESID 118 (M): CA 59.275 59.275 57.839 1.436 RESID 118 (M): CB 33.959 33.959 32.483 1.476 RESID 118 (M): H 8.442 8.442 8.364 0.078 RESID 119 (T): N 105.036 105.036 108.619 -3.583 RESID 119 (T): C 173.698 173.698 174.587 -0.889 RESID 119 (T): CA 60.667 60.667 61.548 -0.881 RESID 119 (T): CB 69.513 69.513 69.158 0.355 RESID 119 (T): H 7.840 7.840 7.818 0.022 RESID 120 (H): N 123.828 123.828 123.535 0.293 RESID 120 (H): CA 56.865 56.865 56.431 0.434 RESID 120 (H): CB 28.064 28.064 31.274 -3.210 RESID 120 (H): H 7.160 7.160 7.877 -0.717 RESID 121 (N): N 119.862 119.862 120.128 -0.266 RESID 121 (N): C 172.676 172.676 173.348 -0.672 RESID 121 (N): CA 48.832 48.832 50.533 -1.701 RESID 121 (N): CB 39.097 39.097 38.146 0.951 RESID 121 (N): H 7.310 7.310 7.261 0.049 RESID 123 (P): C 177.534 177.534 176.059 1.475 RESID 123 (P): CA 63.741 63.741 63.331 0.410 RESID 123 (P): CB 31.775 31.775 32.272 -0.497 RESID 124 (I): N 122.925 122.925 121.973 0.952 RESID 124 (I): C 176.283 176.283 174.819 1.464 RESID 124 (I): CA 58.730 58.730 57.189 1.541 RESID 124 (I): CB 37.233 37.233 37.909 -0.676 RESID 124 (I): H 8.174 8.174 8.644 -0.470 RESID 125 (P): C 176.868 176.868 177.714 -0.846 RESID 125 (P): CA 62.385 62.385 62.048 0.337 RESID 125 (P): CB 27.782 27.782 29.773 -1.991 RESID 126 (V): N 116.272 116.272 118.512 -2.240 RESID 126 (V): C 176.584 176.584 177.219 -0.635 RESID 126 (V): CA 65.369 65.369 65.781 -0.411 RESID 126 (V): CB 29.835 29.835 30.485 -0.650 RESID 126 (V): H 8.968 8.968 8.112 0.856 RESID 127 (G): N 106.453 106.453 108.525 -2.072 RESID 127 (G): C 174.703 174.703 175.479 -0.776 RESID 127 (G): CA 46.759 46.759 47.286 -0.527 RESID 127 (G): H 7.649 7.649 8.426 -0.777 RESID 128 (E): N 121.659 121.659 121.846 -0.187 RESID 128 (E): C 179.564 179.564 178.636 0.928 RESID 128 (E): CA 57.803 57.803 59.115 -1.312 RESID 128 (E): CB 28.427 28.427 29.516 -1.089 RESID 128 (E): H 7.491 7.491 7.531 -0.040 RESID 129 (I): N 121.519 121.519 119.685 1.834 RESID 129 (I): C 176.160 176.160 177.568 -1.408 RESID 129 (I): CA 64.796 64.796 63.624 1.172 RESID 129 (I): CB 37.048 37.048 36.393 0.655 RESID 129 (I): H 7.994 7.994 7.986 0.008 RESID 130 (Y): N 117.160 117.160 120.152 -2.992 RESID 130 (Y): C 178.253 178.253 177.334 0.919 RESID 130 (Y): CA 55.169 55.169 60.308 -5.139 RESID 130 (Y): CB 35.832 35.832 37.767 -1.935 RESID 130 (Y): H 7.161 7.161 7.713 -0.552 RESID 131 (K): N 116.788 116.788 119.322 -2.534 RESID 131 (K): C 177.725 177.725 178.871 -1.146 RESID 131 (K): CA 59.987 59.987 59.839 0.148 RESID 131 (K): CB 31.065 31.065 32.177 -1.112 RESID 131 (K): H 7.892 7.892 7.808 0.084 RESID 132 (R): N 118.026 118.026 118.745 -0.719 RESID 132 (R): C 179.174 179.174 178.983 0.191 RESID 132 (R): CA 59.443 59.443 59.144 0.299 RESID 132 (R): CB 28.352 28.352 29.537 -1.185 RESID 132 (R): H 7.443 7.443 7.841 -0.398 RESID 133 (W): N 122.221 122.221 119.620 2.601 RESID 133 (W): C 178.412 178.412 178.927 -0.515 RESID 133 (W): CA 57.964 57.964 58.939 -0.975 RESID 133 (W): CB 28.473 28.473 28.281 0.192 RESID 133 (W): H 7.838 7.838 7.583 0.255 RESID 134 (I): N 119.651 119.651 120.008 -0.357 RESID 134 (I): C 178.206 178.206 178.262 -0.056 RESID 134 (I): CA 64.967 64.967 65.785 -0.818 RESID 134 (I): CB 36.899 36.899 37.458 -0.559 RESID 134 (I): H 8.356 8.356 7.908 0.448 RESID 135 (I): N 121.563 121.563 120.013 1.550 RESID 135 (I): C 178.458 178.458 178.086 0.372 RESID 135 (I): CA 65.746 65.746 65.366 0.380 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.120 0.601 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.848 1.819 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.378 -1.100 RESID 136 (L): H 8.195 8.195 8.222 -0.027 RESID 137 (G): N 108.300 108.300 106.973 1.327 RESID 137 (G): C 175.559 175.559 176.089 -0.530 RESID 137 (G): CA 47.114 47.114 47.258 -0.144 RESID 137 (G): H 8.104 8.104 8.059 0.045 RESID 138 (L): N 123.101 123.101 122.764 0.337 RESID 138 (L): C 178.850 178.850 178.754 0.096 RESID 138 (L): CA 57.568 57.568 57.612 -0.044 RESID 138 (L): CB 40.986 40.986 41.422 -0.436 RESID 138 (L): H 9.333 9.333 8.260 1.073 RESID 139 (N): N 117.852 117.852 117.541 0.311 RESID 139 (N): C 177.742 177.742 177.444 0.298 RESID 139 (N): CA 56.533 56.533 56.578 -0.045 RESID 139 (N): CB 38.540 38.540 38.466 0.074 RESID 139 (N): H 8.600 8.600 8.354 0.246 RESID 140 (K): N 119.693 119.693 120.368 -0.675 RESID 140 (K): C 178.941 178.941 179.064 -0.123 RESID 140 (K): CA 59.532 59.532 59.392 0.140 RESID 140 (K): CB 31.590 31.590 32.381 -0.791 RESID 140 (K): H 7.498 7.498 7.557 -0.059 RESID 141 (I): N 120.496 120.496 120.148 0.348 RESID 141 (I): C 178.242 178.242 177.880 0.362 RESID 141 (I): CA 64.715 64.715 65.365 -0.650 RESID 141 (I): CB 37.361 37.361 38.041 -0.680 RESID 141 (I): H 7.830 7.830 7.967 -0.137 RESID 142 (V): N 118.907 118.907 118.975 -0.068 RESID 142 (V): C 178.837 178.837 177.942 0.895 RESID 142 (V): CA 65.073 65.073 66.086 -1.013 RESID 142 (V): CB 30.815 30.815 31.206 -0.391 RESID 142 (V): H 8.405 8.405 8.307 0.098 RESID 143 (R): N 118.053 118.053 118.727 -0.674 RESID 143 (R): C 177.905 177.905 177.739 0.166 RESID 143 (R): CA 57.985 57.985 59.203 -1.218 RESID 143 (R): CB 29.022 29.022 30.227 -1.205 RESID 143 (R): H 7.497 7.497 7.996 -0.499 RESID 144 (M): N 117.938 117.938 116.834 1.104 RESID 144 (M): C 177.038 177.038 177.686 -0.648 RESID 144 (M): CA 57.002 57.002 56.909 0.093 RESID 144 (M): CB 31.937 31.937 32.730 -0.793 RESID 144 (M): H 7.794 7.794 7.677 0.117 RESID 145 (Y): N 117.996 117.996 118.585 -0.589 RESID 145 (Y): C 175.823 175.823 175.119 0.704 RESID 145 (Y): CA 58.392 58.392 59.082 -0.690 RESID 145 (Y): CB 38.055 38.055 39.030 -0.975 RESID 145 (Y): H 7.957 7.957 7.932 0.025 RESID 146 (S): N 117.703 117.703 114.061 3.642 RESID 146 (S): CA 55.843 55.843 54.573 1.270 RESID 146 (S): CB 62.819 62.819 64.740 -1.921 RESID 146 (S): H 7.816 7.816 7.382 0.434 RESID 147 (P): C 177.307 177.307 176.816 0.491 RESID 147 (P): CA 62.982 62.982 62.433 0.549 RESID 147 (P): CB 31.105 31.105 32.230 -1.125 RESID 148 (T): N 114.189 114.189 112.155 2.034 RESID 148 (T): C 174.384 174.384 173.788 0.596 RESID 148 (T): CA 61.754 61.754 61.964 -0.210 RESID 148 (T): CB 69.126 69.126 69.629 -0.503 RESID 148 (T): H 8.243 8.243 8.202 0.041 RESID 149 (S): N 118.039 118.039 115.451 2.588 RESID 149 (S): C 176.049 176.049 174.870 1.179 RESID 149 (S): CA 57.084 57.084 58.212 -1.128 RESID 149 (S): CB 63.773 63.773 63.607 0.166 RESID 149 (S): H 8.209 8.209 8.088 0.121 RESID 150 (I): N 123.218 123.218 120.580 2.638 RESID 150 (I): C 175.838 175.838 176.773 -0.935 RESID 150 (I): CA 61.409 61.409 61.752 -0.343 RESID 150 (I): CB 37.304 37.304 37.034 0.270 RESID 150 (I): H 8.462 8.462 8.153 0.309 RESID 151 (L): N 120.025 120.025 123.115 -3.090 RESID 151 (L): C 177.716 177.716 176.888 0.828 RESID 151 (L): CA 56.064 56.064 57.245 -1.181 RESID 151 (L): CB 40.557 40.557 42.103 -1.546 RESID 151 (L): H 7.571 7.571 7.865 -0.294 RESID 152 (D): N 116.908 116.908 114.649 2.259 RESID 152 (D): C 175.895 175.895 176.072 -0.177 RESID 152 (D): CA 53.746 53.746 53.091 0.655 RESID 152 (D): CB 41.286 41.286 40.917 0.369 RESID 152 (D): H 7.630 7.630 8.329 -0.699 RESID 153 (I): N 122.319 122.319 123.473 -1.154 RESID 153 (I): C 173.853 173.853 175.213 -1.360 RESID 153 (I): CA 59.638 59.638 60.798 -1.160 RESID 153 (I): CB 34.747 34.747 35.459 -0.712 RESID 153 (I): H 7.403 7.403 7.499 -0.096 RESID 154 (R): N 124.387 124.387 126.251 -1.864 RESID 154 (R): C 175.827 175.827 175.177 0.650 RESID 154 (R): CA 53.765 53.765 54.086 -0.321 RESID 154 (R): CB 31.680 31.680 32.611 -0.931 RESID 154 (R): H 8.139 8.139 7.911 0.228 RESID 155 (Q): N 127.249 127.249 125.468 1.781 RESID 155 (Q): C 177.138 177.138 176.445 0.693 RESID 155 (Q): CA 55.402 55.402 56.053 -0.652 RESID 155 (Q): CB 26.369 26.369 29.207 -2.838 RESID 155 (Q): H 7.672 7.672 7.607 0.065 RESID 156 (G): N 116.938 116.938 113.583 3.355 RESID 156 (G): C 173.487 173.487 174.852 -1.365 RESID 156 (G): CA 44.636 44.636 43.389 1.247 RESID 156 (G): H 9.758 9.758 9.023 0.735 RESID 157 (P): C 177.032 177.032 176.924 0.108 RESID 157 (P): CA 65.230 65.230 64.642 0.588 RESID 157 (P): CB 29.734 29.734 31.950 -2.216 RESID 158 (K): N 115.461 115.461 115.368 0.093 RESID 158 (K): C 175.647 175.647 175.741 -0.094 RESID 158 (K): CA 53.583 53.583 55.193 -1.610 RESID 158 (K): CB 31.253 31.253 32.348 -1.095 RESID 158 (K): H 8.450 8.450 8.115 0.335 RESID 159 (E): N 126.095 126.095 122.384 3.711 RESID 159 (E): C 174.613 174.613 174.928 -0.315 RESID 159 (E): CA 53.043 53.043 53.501 -0.458 RESID 159 (E): CB 30.960 30.960 30.344 0.616 RESID 159 (E): H 6.953 6.953 7.601 -0.648 RESID 160 (P): C 177.565 177.565 176.963 0.602 RESID 160 (P): CA 62.981 62.981 63.225 -0.244 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 125.233 3.054 RESID 161 (F): C 176.802 176.802 176.865 -0.063 RESID 161 (F): CA 62.535 62.535 62.268 0.267 RESID 161 (F): CB 38.448 38.448 39.726 -1.278 RESID 161 (F): H 9.394 9.394 9.179 0.215 RESID 162 (R): N 116.012 116.012 117.487 -1.475 RESID 162 (R): C 177.306 177.306 177.417 -0.111 RESID 162 (R): CA 59.309 59.309 58.656 0.653 RESID 162 (R): CB 28.973 28.973 28.755 0.218 RESID 162 (R): H 8.971 8.971 8.397 0.574 RESID 163 (D): N 119.311 119.311 120.764 -1.453 RESID 163 (D): C 178.200 178.200 177.574 0.626 RESID 163 (D): CA 56.674 56.674 56.807 -0.133 RESID 163 (D): CB 39.404 39.404 40.724 -1.320 RESID 163 (D): H 6.904 6.904 7.752 -0.848 RESID 164 (Y): N 124.751 124.751 121.832 2.919 RESID 164 (Y): C 175.827 175.827 177.648 -1.821 RESID 164 (Y): CA 59.022 59.022 60.941 -1.919 RESID 164 (Y): CB 37.334 37.334 38.247 -0.913 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.947 1.504 RESID 165 (V): C 177.809 177.809 177.881 -0.072 RESID 165 (V): CA 65.890 65.890 66.860 -0.970 RESID 165 (V): CB 30.516 30.516 31.072 -0.555 RESID 165 (V): H 8.199 8.199 8.031 0.168 RESID 166 (D): N 117.911 117.911 119.627 -1.716 RESID 166 (D): C 178.810 178.810 178.992 -0.182 RESID 166 (D): CA 57.211 57.211 57.495 -0.284 RESID 166 (D): CB 40.419 40.419 40.148 0.271 RESID 166 (D): H 7.436 7.436 7.807 -0.371 RESID 167 (R): N 119.417 119.417 119.908 -0.491 RESID 167 (R): C 178.956 178.956 178.712 0.244 RESID 167 (R): CA 59.500 59.500 59.280 0.220 RESID 167 (R): CB 29.748 29.748 30.216 -0.469 RESID 167 (R): H 7.846 7.846 7.920 -0.074 RESID 168 (F): N 124.802 124.802 121.323 3.479 RESID 168 (F): C 177.173 177.173 177.088 0.085 RESID 168 (F): CA 61.738 61.738 61.898 -0.160 RESID 168 (F): CB 38.397 38.397 38.835 -0.438 RESID 168 (F): H 8.937 8.937 8.535 0.402 RESID 169 (Y): N 116.773 116.773 119.395 -2.622 RESID 169 (Y): C 178.933 178.933 177.448 1.485 RESID 169 (Y): CA 62.795 62.795 62.288 0.506 RESID 169 (Y): CB 36.463 36.463 38.471 -2.008 RESID 169 (Y): H 8.588 8.588 8.765 -0.177 RESID 170 (K): N 121.137 121.137 119.342 1.795 RESID 170 (K): C 179.460 179.460 179.189 0.271 RESID 170 (K): CA 59.469 59.469 59.452 0.018 RESID 170 (K): CB 31.416 31.416 31.945 -0.529 RESID 170 (K): H 8.188 8.188 8.371 -0.183 RESID 171 (T): N 117.164 117.164 116.548 0.616 RESID 171 (T): C 175.757 175.757 176.163 -0.406 RESID 171 (T): CA 65.985 65.985 65.611 0.374 RESID 171 (T): CB 67.866 67.866 68.490 -0.624 RESID 171 (T): H 7.593 7.593 7.880 -0.287 RESID 172 (L): N 122.652 122.652 121.824 0.828 RESID 172 (L): C 178.272 178.272 179.047 -0.775 RESID 172 (L): CA 57.093 57.093 57.602 -0.509 RESID 172 (L): CB 41.061 41.061 41.565 -0.504 RESID 172 (L): H 7.822 7.822 8.091 -0.269 RESID 173 (R): N 116.836 116.836 117.839 -1.003 RESID 173 (R): C 177.861 177.861 178.298 -0.437 RESID 173 (R): CA 57.454 57.454 58.147 -0.693 RESID 173 (R): CB 28.836 28.836 29.385 -0.549 RESID 173 (R): H 7.868 7.868 8.011 -0.143 RESID 174 (A): N 122.072 122.072 119.427 2.645 RESID 174 (A): C 178.754 178.754 177.420 1.334 RESID 174 (A): CA 53.140 53.140 52.198 0.942 RESID 174 (A): CB 17.696 17.696 19.045 -1.349 RESID 174 (A): H 7.502 7.502 7.270 0.232 RESID 175 (E): N 118.608 118.608 119.118 -0.510 RESID 175 (E): CA 56.862 56.862 55.003 1.859 RESID 175 (E): CB 29.061 29.061 30.100 -1.039 RESID 175 (E): H 7.891 7.891 7.454 0.437 RESID 176 (Q): C 176.010 176.010 174.727 1.283 RESID 176 (Q): CA 55.871 55.871 55.437 0.434 RESID 176 (Q): CB 27.612 27.612 27.996 -0.384 RESID 177 (A): N 123.211 123.211 124.860 -1.649 RESID 177 (A): C 177.935 177.935 175.948 1.987 RESID 177 (A): CA 52.492 52.492 50.593 1.899 RESID 177 (A): CB 18.267 18.267 21.325 -3.058 RESID 177 (A): H 7.910 7.910 7.983 -0.073 RESID 178 (S): N 114.405 114.405 115.270 -0.865 RESID 178 (S): C 174.829 174.829 175.630 -0.801 RESID 178 (S): CA 57.818 57.818 58.448 -0.630 RESID 178 (S): CB 63.324 63.324 64.437 -1.113 RESID 178 (S): H 8.050 8.050 8.368 -0.318 RESID 179 (Q): N 121.601 121.601 121.539 0.062 RESID 179 (Q): CA 56.477 56.477 59.312 -2.834 RESID 179 (Q): CB 28.612 28.612 28.719 -0.107 RESID 179 (Q): H 8.387 8.387 9.096 -0.709 RESID 182 (K): C 177.038 177.038 178.866 -1.828 RESID 183 (N): N 119.440 119.440 119.060 0.380 RESID 183 (N): C 175.535 175.535 177.391 -1.856 RESID 183 (N): CA 53.510 53.510 56.711 -3.201 RESID 183 (N): CB 38.063 38.063 38.427 -0.364 RESID 183 (N): H 8.361 8.361 8.387 -0.026 RESID 184 (A): N 123.874 123.874 122.585 1.289 RESID 184 (A): C 178.395 178.395 179.115 -0.720 RESID 184 (A): CA 53.252 53.252 54.958 -1.706 RESID 184 (A): CB 18.013 18.013 18.320 -0.307 RESID 184 (A): H 8.113 8.113 7.672 0.441 RESID 185 (A): N 122.374 122.374 121.023 1.351 RESID 185 (A): C 179.011 179.011 179.594 -0.583 RESID 185 (A): CA 52.991 52.991 55.507 -2.515 RESID 185 (A): CB 17.509 17.509 18.440 -0.931 RESID 185 (A): H 8.228 8.228 7.931 0.297 RESID 186 (T): N 114.868 114.868 110.175 4.693 RESID 186 (T): C 175.524 175.524 176.884 -1.360 RESID 186 (T): CA 64.805 64.805 65.693 -0.888 RESID 186 (T): CB 68.599 68.599 69.170 -0.571 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 120.170 0.259 RESID 187 (E): C 177.966 177.966 177.575 0.391 RESID 187 (E): CA 59.121 59.121 58.451 0.670 RESID 187 (E): CB 28.388 28.388 30.331 -1.943 RESID 187 (E): H 8.501 8.501 8.146 0.355 RESID 188 (T): N 113.138 113.138 113.635 -0.497 RESID 188 (T): C 176.432 176.432 175.899 0.533 RESID 188 (T): CA 64.518 64.518 64.542 -0.024 RESID 188 (T): CB 68.412 68.412 70.352 -1.940 RESID 188 (T): H 7.655 7.655 8.260 -0.605 RESID 189 (L): N 123.675 123.675 123.669 0.006 RESID 189 (L): C 177.464 177.464 178.301 -0.837 RESID 189 (L): CA 57.020 57.020 58.136 -1.116 RESID 189 (L): CB 41.061 41.061 41.024 0.037 RESID 189 (L): H 7.774 7.774 7.932 -0.158 RESID 190 (L): N 119.986 119.986 120.529 -0.543 RESID 190 (L): C 180.380 180.380 177.880 2.500 RESID 190 (L): CA 57.020 57.020 57.836 -0.816 RESID 190 (L): CB 40.622 40.622 41.180 -0.558 RESID 190 (L): H 7.555 7.555 7.751 -0.196 RESID 191 (V): N 117.204 117.204 112.350 4.854 RESID 191 (V): C 177.419 177.419 178.613 -1.194 RESID 191 (V): CA 65.633 65.633 64.188 1.445 RESID 191 (V): CB 30.956 30.956 31.207 -0.251 RESID 191 (V): H 7.362 7.362 7.311 0.051 RESID 192 (Q): N 117.410 117.410 121.274 -3.864 RESID 192 (Q): C 177.688 177.688 177.766 -0.078 RESID 192 (Q): CA 58.390 58.390 58.564 -0.174 RESID 192 (Q): CB 27.993 27.993 28.619 -0.626 RESID 192 (Q): H 7.833 7.833 8.628 -0.795 RESID 193 (N): N 115.828 115.828 115.155 0.673 RESID 193 (N): C 174.885 174.885 173.987 0.898 RESID 193 (N): CA 52.412 52.412 52.964 -0.552 RESID 193 (N): CB 37.762 37.762 39.445 -1.683 RESID 193 (N): H 7.754 7.754 8.397 -0.643 RESID 194 (A): N 124.973 124.973 122.671 2.302 RESID 194 (A): C 175.707 175.707 176.783 -1.076 RESID 194 (A): CA 51.299 51.299 51.950 -0.651 RESID 194 (A): CB 17.899 17.899 19.613 -1.714 RESID 194 (A): H 7.223 7.223 7.495 -0.272 RESID 195 (N): N 119.681 119.681 119.735 -0.054 RESID 195 (N): C 172.979 172.979 175.361 -2.382 RESID 195 (N): CA 50.977 50.977 52.226 -1.249 RESID 195 (N): CB 34.826 34.826 37.644 -2.818 RESID 195 (N): H 8.998 8.998 8.337 0.661 RESID 196 (P): C 178.957 178.957 178.220 0.737 RESID 196 (P): CA 66.313 66.313 66.037 0.276 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 117.420 -1.448 RESID 197 (D): C 179.114 179.114 178.100 1.014 RESID 197 (D): CA 56.882 56.882 56.357 0.525 RESID 197 (D): CB 40.323 40.323 40.613 -0.290 RESID 197 (D): H 7.626 7.626 9.143 -1.517 RESID 198 (C): N 116.920 116.920 119.299 -2.379 RESID 198 (C): C 176.548 176.548 176.149 0.399 RESID 198 (C): CA 63.112 63.112 61.791 1.321 RESID 198 (C): CB 27.065 27.065 28.279 -1.214 RESID 198 (C): H 8.484 8.484 7.969 0.515 RESID 199 (K): N 122.047 122.047 121.047 1.000 RESID 199 (K): C 178.115 178.115 178.470 -0.355 RESID 199 (K): CA 60.964 60.964 60.015 0.949 RESID 199 (K): CB 31.374 31.374 32.359 -0.986 RESID 199 (K): H 9.403 9.403 8.561 0.842 RESID 200 (T): N 113.368 113.368 112.658 0.710 RESID 200 (T): C 176.421 176.421 176.569 -0.148 RESID 200 (T): CA 66.219 66.219 65.766 0.453 RESID 200 (T): CB 68.305 68.305 68.416 -0.111 RESID 200 (T): H 7.513 7.513 7.707 -0.194 RESID 201 (I): N 122.754 122.754 121.767 0.987 RESID 201 (I): C 178.422 178.422 178.312 0.110 RESID 201 (I): CA 63.967 63.967 63.975 -0.008 RESID 201 (I): CB 37.242 37.242 37.833 -0.591 RESID 201 (I): H 6.717 6.717 7.064 -0.347 RESID 202 (L): N 119.172 119.172 120.359 -1.187 RESID 202 (L): C 180.658 180.658 178.939 1.719 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.429 -0.442 RESID 202 (L): H 8.393 8.393 8.479 -0.086 RESID 203 (K): N 119.364 119.364 118.594 0.770 RESID 203 (K): C 178.347 178.347 177.105 1.242 RESID 203 (K): CA 58.297 58.297 57.963 0.334 RESID 203 (K): CB 30.704 30.704 32.550 -1.846 RESID 203 (K): H 8.407 8.407 8.477 -0.070 RESID 204 (A): N 120.509 120.509 121.097 -0.588 RESID 204 (A): C 178.811 178.811 177.595 1.216 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.321 -1.828 RESID 204 (A): H 7.076 7.076 7.431 -0.355 RESID 205 (L): N 118.566 118.566 120.445 -1.879 RESID 205 (L): C 178.468 178.468 177.439 1.029 RESID 205 (L): CA 55.890 55.890 54.349 1.541 RESID 205 (L): CB 41.396 41.396 42.413 -1.018 RESID 205 (L): H 7.325 7.325 7.247 0.078 RESID 206 (G): N 104.977 104.977 107.461 -2.484 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.333 -0.421 RESID 206 (G): H 7.392 7.392 8.436 -1.044 RESID 207 (P): C 178.103 178.103 177.613 0.490 RESID 207 (P): CA 63.017 63.017 63.914 -0.898 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 106.855 3.135 RESID 208 (G): C 174.548 174.548 173.973 0.575 RESID 208 (G): CA 44.911 44.911 44.194 0.717 RESID 208 (G): H 8.660 8.660 8.093 0.567 RESID 209 (A): N 123.671 123.671 123.840 -0.169 RESID 209 (A): C 177.737 177.737 177.293 0.444 RESID 209 (A): CA 52.003 52.003 52.518 -0.515 RESID 209 (A): CB 18.649 18.649 19.232 -0.583 RESID 209 (A): H 7.060 7.060 7.708 -0.648 RESID 210 (T): N 113.573 113.573 114.524 -0.951 RESID 210 (T): C 175.876 175.876 176.040 -0.164 RESID 210 (T): CA 59.969 59.969 61.608 -1.639 RESID 210 (T): CB 70.921 70.921 70.158 0.763 RESID 210 (T): H 8.509 8.509 8.008 0.501 RESID 211 (L): N 122.818 122.818 123.993 -1.175 RESID 211 (L): C 179.156 179.156 179.077 0.079 RESID 211 (L): CA 57.717 57.717 58.971 -1.254 RESID 211 (L): CB 40.094 40.094 41.255 -1.161 RESID 211 (L): H 8.808 8.808 8.724 0.084 RESID 212 (E): N 117.954 117.954 119.311 -1.357 RESID 212 (E): C 179.562 179.562 178.867 0.695 RESID 212 (E): CA 59.912 59.912 59.872 0.040 RESID 212 (E): CB 28.175 28.175 29.294 -1.119 RESID 212 (E): H 8.486 8.486 8.788 -0.302 RESID 213 (E): N 120.923 120.923 119.473 1.450 RESID 213 (E): C 180.145 180.145 179.080 1.065 RESID 213 (E): CA 59.008 59.008 59.494 -0.486 RESID 213 (E): CB 28.702 28.702 29.371 -0.669 RESID 213 (E): H 7.686 7.686 7.550 0.136 RESID 214 (M): N 120.367 120.367 119.500 0.867 RESID 214 (M): C 177.479 177.479 178.329 -0.850 RESID 214 (M): CA 59.799 59.799 59.903 -0.104 RESID 214 (M): CB 32.189 32.189 32.597 -0.408 RESID 214 (M): H 8.438 8.438 8.401 0.037 RESID 215 (M): N 117.265 117.265 119.583 -2.318 RESID 215 (M): C 179.727 179.727 178.218 1.509 RESID 215 (M): CA 58.940 58.940 58.395 0.545 RESID 215 (M): CB 31.807 31.807 32.083 -0.276 RESID 215 (M): H 8.680 8.680 8.398 0.282 RESID 216 (T): N 117.065 117.065 115.066 1.999 RESID 216 (T): C 176.723 176.723 176.926 -0.203 RESID 216 (T): CA 66.075 66.075 66.297 -0.222 RESID 216 (T): CB 68.120 68.120 68.751 -0.631 RESID 216 (T): H 8.238 8.238 7.985 0.253 RESID 217 (A): N 123.284 123.284 124.313 -1.029 RESID 217 (A): C 179.598 179.598 178.263 1.335 RESID 217 (A): CA 54.428 54.428 54.409 0.019 RESID 217 (A): CB 18.026 18.026 18.606 -0.580 RESID 217 (A): H 7.900 7.900 8.078 -0.178 RESID 218 (C): N 111.318 111.318 116.202 -4.884 RESID 218 (C): C 175.569 175.569 174.074 1.495 RESID 218 (C): CA 59.945 59.945 58.126 1.819 RESID 218 (C): CB 27.627 27.627 28.489 -0.862 RESID 218 (C): H 7.318 7.318 7.637 -0.319 RESID 219 (Q): N 122.549 122.549 121.415 1.134 RESID 219 (Q): C 176.515 176.515 176.278 0.237 RESID 219 (Q): CA 57.863 57.863 56.943 0.920 RESID 219 (Q): CB 27.685 27.685 28.158 -0.473 RESID 219 (Q): H 7.437 7.437 7.363 0.074 RESID 220 (G): N 110.115 110.115 113.066 -2.951 RESID 220 (G): C 174.546 174.546 173.897 0.649 RESID 220 (G): CA 44.931 44.931 45.492 -0.561 RESID 220 (G): H 8.555 8.555 8.726 -0.171 N HA C CA CB H RESID 3 (V): -0.118 ----- -0.310 -1.851 -2.075 -0.159 RESID 4 (Q): 0.423 ----- 1.232 -0.017 -0.908 -0.214 RESID 5 (N): 1.813 ----- -0.258 -2.882 -1.494 0.034 RESID 6 (L): -4.873 ----- 1.507 -0.146 -1.605 -0.586 RESID 7 (Q): -1.309 ----- -0.063 0.359 -0.212 -0.644 RESID 8 (G): 1.275 ----- 0.271 -0.167 ----- 0.399 RESID 9 (Q): 1.367 ----- -0.402 -1.229 -0.496 -0.163 RESID 10 (M): -1.879 ----- -0.446 -0.207 -0.572 -0.216 RESID 11 (V): 3.704 ----- 0.312 0.756 -0.280 0.057 RESID 12 (H): -0.022 ----- ----- 0.969 0.662 -0.045 RESID 13 (Q): -0.875 ----- -0.341 -0.531 0.733 0.143 RESID 14 (A): -1.053 ----- 0.290 -0.458 -1.655 -0.044 RESID 15 (I): -1.103 ----- -1.801 -0.182 -0.560 -0.318 RESID 16 (S): 0.689 ----- 0.010 -1.817 -0.343 -0.078 RESID 17 (P): ----- ----- 0.362 -0.724 -0.855 ----- RESID 18 (R): -0.714 ----- 1.090 -0.752 -1.093 -0.657 RESID 19 (T): 2.230 ----- -0.879 -0.964 -0.664 0.260 RESID 20 (L): -1.035 ----- -0.675 -0.577 -1.227 -0.637 RESID 21 (N): -1.150 ----- 0.074 -0.796 -1.158 0.221 RESID 22 (A): -0.977 ----- ----- -0.756 -0.620 -0.278 RESID 23 (W): ----- ----- -2.187 -2.013 -0.551 ----- RESID 24 (V): 0.137 ----- 0.456 0.035 -0.520 0.113 RESID 25 (K): -3.471 ----- 0.070 -1.044 -1.545 0.190 RESID 26 (V): ----- ----- -0.536 -1.016 ----- ----- RESID 27 (V): 1.699 ----- 1.338 -0.768 -0.835 -0.111 RESID 28 (E): 0.718 ----- -0.757 -0.512 -0.541 0.585 RESID 29 (E): -1.933 ----- -0.219 -0.065 -0.479 -0.020 RESID 30 (K): -3.626 ----- 0.880 1.022 1.257 0.068 RESID 31 (A): 0.292 ----- -2.694 -1.792 -1.884 0.497 RESID 32 (F): -3.325 ----- 0.098 1.599 -1.399 -0.882 RESID 33 (S): -2.721 ----- -1.418 0.684 -1.516 -0.462 RESID 34 (P): ----- ----- 0.511 0.490 -0.924 ----- RESID 35 (E): -1.752 ----- -0.861 -0.215 -0.029 0.802 RESID 36 (V): -2.483 ----- -0.351 -1.411 -1.364 0.378 RESID 37 (I): -0.852 ----- 0.504 0.004 -1.519 -0.140 RESID 38 (P): ----- ----- 1.158 -0.968 -1.948 ----- RESID 39 (M): -0.184 ----- -0.992 0.360 -0.508 -0.507 RESID 40 (F): -0.028 ----- 1.429 -0.204 -1.364 -0.248 RESID 41 (S): -0.819 ----- 0.005 0.519 ----- 0.136 RESID 42 (A): -1.242 ----- -0.078 -0.111 -1.509 0.243 RESID 44 (S): -2.942 ----- 0.953 -1.070 0.129 -0.463 RESID 45 (E): 4.163 ----- 1.210 0.160 -1.272 -0.030 RESID 46 (G): 4.580 ----- 0.039 0.517 ----- 0.774 RESID 47 (A): -4.394 ----- 1.378 0.610 -0.239 -0.042 RESID 48 (T): -6.778 ----- 0.071 -0.948 0.329 0.531 RESID 49 (P): ----- ----- -1.513 0.480 -1.909 ----- RESID 50 (Q): -0.823 ----- 1.102 0.543 -0.188 0.386 RESID 51 (D): 0.417 ----- -0.816 -0.052 0.043 0.252 RESID 52 (L): 0.665 ----- -0.113 -0.496 -2.338 -0.300 RESID 53 (N): 0.938 ----- 0.604 -0.014 -1.825 0.194 RESID 54 (T): 2.138 ----- 0.730 -0.335 -1.319 0.336 RESID 55 (M): 0.973 ----- 0.184 1.976 0.535 -0.074 RESID 56 (L): 0.922 ----- -0.448 0.125 -1.097 0.477 RESID 57 (N): -2.139 ----- -0.649 -1.255 -1.221 -0.274 RESID 58 (T): -3.032 ----- -0.712 -1.607 -0.147 -0.386 RESID 59 (V): 4.402 ----- -0.645 2.039 -0.723 -0.241 RESID 60 (G): 2.256 ----- -0.785 -2.409 ----- 0.693 RESID 61 (G): 0.422 ----- -1.488 -1.045 ----- -0.186 RESID 62 (H): -3.557 ----- ----- -0.367 0.357 0.456 RESID 63 (Q): -5.088 ----- 1.505 0.958 -0.748 0.287 RESID 64 (A): 0.066 ----- 1.405 -0.147 -0.842 0.170 RESID 65 (A): 0.313 ----- -0.052 -0.697 -1.162 -0.334 RESID 66 (M): -2.558 ----- 1.109 -2.087 -2.336 -0.151 RESID 67 (Q): 2.150 ----- -0.087 -0.371 -1.287 -0.026 RESID 68 (M): -0.807 ----- 1.249 0.639 -0.476 -0.133 RESID 69 (L): 3.357 ----- -0.396 0.520 -0.534 -0.107 RESID 70 (K): -0.613 ----- 0.256 -1.028 -1.475 -0.053 RESID 71 (E): 0.895 ----- 0.224 0.058 -0.751 0.229 RESID 72 (T): 1.062 ----- -0.573 -0.432 -0.511 0.117 RESID 73 (I): 0.268 ----- -0.732 -0.423 -0.821 -0.325 RESID 74 (N): -1.173 ----- 1.046 -1.136 -1.157 -0.416 RESID 75 (E): 1.388 ----- 0.970 -0.140 -0.751 0.049 RESID 76 (E): 1.578 ----- 0.901 -0.650 -2.316 -0.026 RESID 77 (A): 3.031 ----- -0.690 -0.426 -1.337 0.317 RESID 78 (A): -0.910 ----- 1.394 -0.714 -1.472 -0.292 RESID 79 (E): 2.438 ----- -0.091 -0.885 -1.525 0.074 RESID 80 (W): -0.515 ----- 1.197 0.883 -0.887 -0.336 RESID 81 (D): 0.342 ----- 0.770 -0.086 -1.874 -0.056 RESID 82 (R): 2.128 ----- -0.014 0.039 -0.675 0.394 RESID 83 (L): -1.387 ----- -0.836 -1.810 -0.855 -0.313 RESID 84 (H): 3.243 ----- ----- 0.251 -1.892 -0.358 RESID 85 (P): ----- ----- 0.151 0.060 -1.506 ----- RESID 86 (V): 1.751 ----- 0.291 -1.037 -0.583 0.065 RESID 87 (H): 3.257 ----- ----- 0.679 -1.374 0.645 RESID 88 (A): -0.878 ----- -0.874 -0.491 -0.387 -0.382 RESID 89 (G): 0.386 ----- -1.557 0.288 ----- -0.627 RESID 90 (P): ----- ----- 0.522 -0.444 -1.570 ----- RESID 91 (I): 5.336 ----- 0.296 -0.644 -0.842 0.171 RESID 92 (A): 0.808 ----- -2.286 -0.564 -1.181 -0.224 RESID 93 (P): ----- ----- 0.979 -0.884 -1.250 ----- RESID 94 (G): 8.452 ----- 0.467 -0.029 ----- 0.472 RESID 95 (Q): 1.192 ----- -0.166 -0.070 -2.239 -0.098 RESID 96 (M): 1.772 ----- 0.179 0.813 -0.861 0.099 RESID 97 (R): -1.087 ----- -1.706 -1.640 -2.052 0.074 RESID 98 (E): -2.609 ----- -0.270 -0.894 -0.672 -0.287 RESID 99 (P): ----- ----- 0.453 0.232 ----- ----- RESID 100 (R): 1.316 ----- -0.004 -1.270 -1.729 1.225 RESID 101 (G): 8.461 ----- 0.058 0.613 ----- 2.408 RESID 102 (S): -0.257 ----- 1.076 -0.160 -1.052 0.820 RESID 103 (D): -0.430 ----- 1.878 -0.485 0.245 -0.056 RESID 104 (I): 7.106 ----- -3.791 1.301 -1.699 -0.070 RESID 105 (A): -5.696 ----- -0.320 -1.534 -1.546 -0.641 RESID 106 (G): -4.320 ----- -1.768 -0.813 ----- -0.357 RESID 107 (T): -1.533 ----- 1.352 -1.502 -0.800 0.205 RESID 108 (T): -6.431 ----- -0.887 -0.982 -0.801 -0.518 RESID 109 (S): -4.759 ----- 0.415 -3.333 -0.895 -0.690 RESID 110 (T): -0.850 ----- 0.103 -1.013 0.412 0.052 RESID 111 (L): -0.595 ----- -0.095 -1.059 -1.204 0.066 RESID 112 (Q): -1.021 ----- 1.148 -0.327 -0.910 -0.717 RESID 113 (E): 1.109 ----- -1.309 -0.759 -0.859 -0.066 RESID 114 (Q): -1.208 ----- -0.401 0.108 -1.994 -0.226 RESID 115 (I): -1.669 ----- 1.191 0.372 -0.492 -0.051 RESID 116 (G): 3.212 ----- 0.438 -0.062 ----- -0.011 RESID 117 (W): 0.813 ----- 0.737 2.859 -2.646 0.375 RESID 118 (M): -1.586 ----- 0.081 1.436 1.476 0.078 RESID 119 (T): -3.583 ----- -0.889 -0.881 0.355 0.022 RESID 120 (H): 0.293 ----- ----- 0.434 -3.210 -0.717 RESID 121 (N): -0.266 ----- -0.672 -1.701 0.951 0.049 RESID 123 (P): ----- ----- 1.475 0.410 -0.497 ----- RESID 124 (I): 0.952 ----- 1.464 1.541 -0.676 -0.470 RESID 125 (P): ----- ----- -0.846 0.337 -1.991 ----- RESID 126 (V): -2.240 ----- -0.635 -0.411 -0.650 0.856 RESID 127 (G): -2.072 ----- -0.776 -0.527 ----- -0.777 RESID 128 (E): -0.187 ----- 0.928 -1.312 -1.089 -0.040 RESID 129 (I): 1.834 ----- -1.408 1.172 0.655 0.008 RESID 130 (Y): -2.992 ----- 0.919 -5.139 -1.935 -0.552 RESID 131 (K): -2.534 ----- -1.146 0.148 -1.112 0.084 RESID 132 (R): -0.719 ----- 0.191 0.299 -1.185 -0.398 RESID 133 (W): 2.601 ----- -0.515 -0.975 0.192 0.255 RESID 134 (I): -0.357 ----- -0.056 -0.818 -0.559 0.448 RESID 135 (I): 1.550 ----- 0.372 0.380 -1.098 0.601 RESID 136 (L): 1.996 ----- 1.819 0.318 -1.100 -0.027 RESID 137 (G): 1.327 ----- -0.530 -0.144 ----- 0.045 RESID 138 (L): 0.337 ----- 0.096 -0.044 -0.436 1.073 RESID 139 (N): 0.311 ----- 0.298 -0.045 0.074 0.246 RESID 140 (K): -0.675 ----- -0.123 0.140 -0.791 -0.059 RESID 141 (I): 0.348 ----- 0.362 -0.650 -0.680 -0.137 RESID 142 (V): -0.068 ----- 0.895 -1.013 -0.391 0.098 RESID 143 (R): -0.674 ----- 0.166 -1.218 -1.205 -0.499 RESID 144 (M): 1.104 ----- -0.648 0.093 -0.793 0.117 RESID 145 (Y): -0.589 ----- 0.704 -0.690 -0.975 0.025 RESID 146 (S): 3.642 ----- ----- 1.270 -1.921 0.434 RESID 147 (P): ----- ----- 0.491 0.549 -1.125 ----- RESID 148 (T): 2.034 ----- 0.596 -0.210 -0.503 0.041 RESID 149 (S): 2.588 ----- 1.179 -1.128 0.166 0.121 RESID 150 (I): 2.638 ----- -0.935 -0.343 0.270 0.309 RESID 151 (L): -3.090 ----- 0.828 -1.181 -1.546 -0.294 RESID 152 (D): 2.259 ----- -0.177 0.655 0.369 -0.699 RESID 153 (I): -1.154 ----- -1.360 -1.160 -0.712 -0.096 RESID 154 (R): -1.864 ----- 0.650 -0.321 -0.931 0.228 RESID 155 (Q): 1.781 ----- 0.693 -0.652 -2.838 0.065 RESID 156 (G): 3.355 ----- -1.365 1.247 ----- 0.735 RESID 157 (P): ----- ----- 0.108 0.588 -2.216 ----- RESID 158 (K): 0.093 ----- -0.094 -1.610 -1.095 0.335 RESID 159 (E): 3.711 ----- -0.315 -0.458 0.616 -0.648 RESID 160 (P): ----- ----- 0.602 -0.244 -0.573 ----- RESID 161 (F): 3.054 ----- -0.063 0.267 -1.278 0.215 RESID 162 (R): -1.475 ----- -0.111 0.653 0.218 0.574 RESID 163 (D): -1.453 ----- 0.626 -0.133 -1.320 -0.848 RESID 164 (Y): 2.919 ----- -1.821 -1.919 -0.913 -0.080 RESID 165 (V): 1.504 ----- -0.072 -0.970 -0.555 0.168 RESID 166 (D): -1.716 ----- -0.182 -0.284 0.271 -0.371 RESID 167 (R): -0.491 ----- 0.244 0.220 -0.469 -0.074 RESID 168 (F): 3.479 ----- 0.085 -0.160 -0.438 0.402 RESID 169 (Y): -2.622 ----- 1.485 0.506 -2.008 -0.177 RESID 170 (K): 1.795 ----- 0.271 0.018 -0.529 -0.183 RESID 171 (T): 0.616 ----- -0.406 0.374 -0.624 -0.287 RESID 172 (L): 0.828 ----- -0.775 -0.509 -0.504 -0.269 RESID 173 (R): -1.003 ----- -0.437 -0.693 -0.549 -0.143 RESID 174 (A): 2.645 ----- 1.334 0.942 -1.349 0.232 RESID 175 (E): -0.510 ----- ----- 1.859 -1.039 0.437 RESID 176 (Q): ----- ----- 1.283 0.434 -0.384 ----- RESID 177 (A): -1.649 ----- 1.987 1.899 -3.058 -0.073 RESID 178 (S): -0.865 ----- -0.801 -0.630 -1.113 -0.318 RESID 179 (Q): 0.062 ----- ----- -2.834 -0.107 -0.709 RESID 182 (K): ----- ----- -1.828 ----- ----- ----- RESID 183 (N): 0.380 ----- -1.856 -3.201 -0.364 -0.026 RESID 184 (A): 1.289 ----- -0.720 -1.706 -0.307 0.441 RESID 185 (A): 1.351 ----- -0.583 -2.515 -0.931 0.297 RESID 186 (T): 4.693 ----- -1.360 -0.888 -0.571 0.056 RESID 187 (E): 0.259 ----- 0.391 0.670 -1.943 0.355 RESID 188 (T): -0.497 ----- 0.533 -0.024 -1.940 -0.605 RESID 189 (L): 0.006 ----- -0.837 -1.116 0.037 -0.158 RESID 190 (L): -0.543 ----- 2.500 -0.816 -0.558 -0.196 RESID 191 (V): 4.854 ----- -1.194 1.445 -0.251 0.051 RESID 192 (Q): -3.864 ----- -0.078 -0.174 -0.626 -0.795 RESID 193 (N): 0.673 ----- 0.898 -0.552 -1.683 -0.643 RESID 194 (A): 2.302 ----- -1.076 -0.651 -1.714 -0.272 RESID 195 (N): -0.054 ----- -2.382 -1.249 -2.818 0.661 RESID 196 (P): ----- ----- 0.737 0.276 -0.608 ----- RESID 197 (D): -1.448 ----- 1.014 0.525 -0.290 -1.517 RESID 198 (C): -2.379 ----- 0.399 1.321 -1.214 0.515 RESID 199 (K): 1.000 ----- -0.355 0.949 -0.986 0.842 RESID 200 (T): 0.710 ----- -0.148 0.453 -0.111 -0.194 RESID 201 (I): 0.987 ----- 0.110 -0.008 -0.591 -0.347 RESID 202 (L): -1.187 ----- 1.719 -0.626 -0.442 -0.086 RESID 203 (K): 0.770 ----- 1.242 0.334 -1.846 -0.070 RESID 204 (A): -0.588 ----- 1.216 1.148 -1.828 -0.355 RESID 205 (L): -1.879 ----- 1.029 1.541 -1.018 0.078 RESID 206 (G): -2.484 ----- -3.199 -0.421 ----- -1.044 RESID 207 (P): ----- ----- 0.490 -0.898 -1.158 ----- RESID 208 (G): 3.135 ----- 0.575 0.717 ----- 0.567 RESID 209 (A): -0.169 ----- 0.444 -0.515 -0.583 -0.648 RESID 210 (T): -0.951 ----- -0.164 -1.639 0.763 0.501 RESID 211 (L): -1.175 ----- 0.079 -1.254 -1.161 0.084 RESID 212 (E): -1.357 ----- 0.695 0.040 -1.119 -0.302 RESID 213 (E): 1.450 ----- 1.065 -0.486 -0.669 0.136 RESID 214 (M): 0.867 ----- -0.850 -0.104 -0.408 0.037 RESID 215 (M): -2.318 ----- 1.509 0.545 -0.276 0.282 RESID 216 (T): 1.999 ----- -0.203 -0.222 -0.631 0.253 RESID 217 (A): -1.029 ----- 1.335 0.019 -0.580 -0.178 RESID 218 (C): -4.884 ----- 1.495 1.819 -0.862 -0.319 RESID 219 (Q): 1.134 ----- 0.237 0.920 -0.473 0.074 RESID 220 (G): -2.951 ----- 0.649 -0.561 ----- -0.171 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 196 Average Difference: -0.071 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 206 Average Difference: -0.045 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 214 Average Difference: 0.281 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 1.224 ppm Count: 196 Average Difference: 0.904 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 196 Average Difference: 0.012 +/- 0.447 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.815 4.976 RESID 2 (I): C 175.063 175.063 174.511 0.552 RESID 2 (I): CA 60.065 60.065 59.882 0.183 RESID 2 (I): CB 36.867 36.867 41.150 -4.283 RESID 2 (I): H 8.831 8.831 8.074 0.757 RESID 3 (V): N 123.354 123.354 124.417 -1.063 RESID 3 (V): C 173.617 173.617 173.523 0.094 RESID 3 (V): CA 58.823 58.823 60.099 -1.276 RESID 3 (V): CB 34.329 34.329 37.002 -2.673 RESID 3 (V): H 8.860 8.860 9.009 -0.149 RESID 4 (Q): N 122.481 122.481 123.865 -1.384 RESID 4 (Q): C 176.888 176.888 175.616 1.272 RESID 4 (Q): CA 54.550 54.550 54.694 -0.144 RESID 4 (Q): CB 29.830 29.830 30.570 -0.740 RESID 4 (Q): H 8.296 8.296 8.540 -0.244 RESID 5 (N): N 124.947 124.947 124.708 0.239 RESID 5 (N): C 177.119 177.119 177.071 0.048 RESID 5 (N): CA 50.735 50.735 53.444 -2.709 RESID 5 (N): CB 38.044 38.044 39.595 -1.551 RESID 5 (N): H 8.826 8.826 8.885 -0.059 RESID 6 (L): N 119.183 119.183 124.205 -5.022 RESID 6 (L): C 178.117 178.117 177.631 0.486 RESID 6 (L): CA 56.988 56.988 57.433 -0.445 RESID 6 (L): CB 40.486 40.486 42.167 -1.681 RESID 6 (L): H 8.105 8.105 8.771 -0.666 RESID 7 (Q): N 116.388 116.388 118.029 -1.641 RESID 7 (Q): C 176.227 176.227 176.092 0.135 RESID 7 (Q): CA 55.791 55.791 55.221 0.570 RESID 7 (Q): CB 27.704 27.704 28.848 -1.144 RESID 7 (Q): H 7.501 7.501 8.392 -0.891 RESID 8 (G): N 108.183 108.183 106.059 2.124 RESID 8 (G): C 174.173 174.173 173.837 0.336 RESID 8 (G): CA 45.064 45.064 45.140 -0.076 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.084 1.403 RESID 9 (Q): C 175.131 175.131 175.518 -0.387 RESID 9 (Q): CA 53.886 53.886 55.070 -1.184 RESID 9 (Q): CB 28.735 28.735 29.197 -0.462 RESID 9 (Q): H 7.851 7.851 7.996 -0.145 RESID 10 (M): N 121.210 121.210 122.599 -1.389 RESID 10 (M): C 175.932 175.932 176.627 -0.695 RESID 10 (M): CA 53.785 53.785 53.779 0.006 RESID 10 (M): CB 30.347 30.347 30.916 -0.569 RESID 10 (M): H 8.400 8.400 8.592 -0.192 RESID 11 (V): N 120.416 120.416 118.467 1.949 RESID 11 (V): C 174.205 174.205 174.392 -0.187 RESID 11 (V): CA 59.235 59.235 58.838 0.397 RESID 11 (V): CB 34.596 34.596 34.964 -0.368 RESID 11 (V): H 9.040 9.040 8.918 0.122 RESID 12 (H): N 121.909 121.909 119.476 2.433 RESID 12 (H): CA 56.870 56.870 54.114 2.756 RESID 12 (H): CB 31.668 31.668 30.343 1.325 RESID 12 (H): H 8.642 8.642 7.556 1.086 RESID 13 (Q): N 126.082 126.082 123.986 2.096 RESID 13 (Q): C 173.720 173.720 174.634 -0.914 RESID 13 (Q): CA 53.626 53.626 54.322 -0.696 RESID 13 (Q): CB 31.475 31.475 30.511 0.964 RESID 13 (Q): H 7.896 7.896 8.196 -0.300 RESID 14 (A): N 125.781 125.781 127.556 -1.775 RESID 14 (A): C 178.131 178.131 177.967 0.164 RESID 14 (A): CA 51.739 51.739 52.305 -0.566 RESID 14 (A): CB 18.009 18.009 19.551 -1.542 RESID 14 (A): H 8.247 8.247 8.353 -0.106 RESID 15 (I): N 121.877 121.877 121.551 0.326 RESID 15 (I): C 174.650 174.650 176.739 -2.089 RESID 15 (I): CA 61.603 61.603 61.593 0.010 RESID 15 (I): CB 37.613 37.613 37.944 -0.331 RESID 15 (I): H 8.202 8.202 8.412 -0.210 RESID 16 (S): N 123.697 123.697 121.824 1.873 RESID 16 (S): C 174.298 174.298 174.535 -0.237 RESID 16 (S): CA 55.836 55.836 56.651 -0.815 RESID 16 (S): CB 63.057 63.057 64.245 -1.188 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.154 0.673 RESID 17 (P): CA 64.869 64.869 65.197 -0.328 RESID 17 (P): CB 31.142 31.142 31.778 -0.636 RESID 18 (R): N 116.504 116.504 117.259 -0.755 RESID 18 (R): C 179.351 179.351 178.004 1.347 RESID 18 (R): CA 58.833 58.833 59.864 -1.032 RESID 18 (R): CB 28.926 28.926 30.123 -1.197 RESID 18 (R): H 7.897 7.897 7.675 0.222 RESID 19 (T): N 119.908 119.908 117.739 2.169 RESID 19 (T): C 175.817 175.817 176.733 -0.916 RESID 19 (T): CA 65.762 65.762 66.697 -0.935 RESID 19 (T): CB 67.762 67.762 68.403 -0.642 RESID 19 (T): H 7.618 7.618 7.351 0.267 RESID 20 (L): N 121.346 121.346 121.779 -0.433 RESID 20 (L): C 178.591 178.591 178.915 -0.324 RESID 20 (L): CA 57.830 57.830 58.249 -0.419 RESID 20 (L): CB 40.426 40.426 41.478 -1.052 RESID 20 (L): H 7.956 7.956 8.572 -0.616 RESID 21 (N): N 116.331 116.331 117.425 -1.094 RESID 21 (N): C 177.526 177.526 177.424 0.102 RESID 21 (N): CA 55.679 55.679 56.035 -0.356 RESID 21 (N): CB 37.657 37.657 38.246 -0.589 RESID 21 (N): H 8.517 8.517 8.298 0.219 RESID 22 (A): N 122.526 122.526 123.343 -0.817 RESID 22 (A): CA 54.428 54.428 55.179 -0.751 RESID 22 (A): CB 17.409 17.409 18.142 -0.733 RESID 22 (A): H 7.702 7.702 7.956 -0.254 RESID 23 (W): C 175.906 175.906 178.103 -2.197 RESID 23 (W): CA 58.122 58.122 60.161 -2.039 RESID 23 (W): CB 29.341 29.341 29.861 -0.520 RESID 24 (V): N 118.480 118.480 119.568 -1.088 RESID 24 (V): C 178.306 178.306 177.516 0.790 RESID 24 (V): CA 66.097 66.097 65.722 0.375 RESID 24 (V): CB 30.675 30.675 31.509 -0.835 RESID 24 (V): H 8.221 8.221 8.183 0.038 RESID 25 (K): N 118.035 118.035 121.068 -3.033 RESID 25 (K): C 178.704 178.704 178.471 0.233 RESID 25 (K): CA 58.386 58.386 59.628 -1.242 RESID 25 (K): CB 30.792 30.792 32.323 -1.531 RESID 25 (K): H 7.698 7.698 7.514 0.184 RESID 26 (V): C 177.469 177.469 177.576 -0.107 RESID 26 (V): CA 65.601 65.601 66.813 -1.212 RESID 27 (V): N 120.533 120.533 118.747 1.786 RESID 27 (V): C 179.017 179.017 177.776 1.241 RESID 27 (V): CA 65.302 65.302 65.978 -0.676 RESID 27 (V): CB 29.846 29.846 30.630 -0.784 RESID 27 (V): H 7.246 7.246 7.362 -0.116 RESID 28 (E): N 119.999 119.999 118.946 1.053 RESID 28 (E): C 178.548 178.548 179.273 -0.725 RESID 28 (E): CA 58.829 58.829 59.447 -0.618 RESID 28 (E): CB 28.996 28.996 29.477 -0.481 RESID 28 (E): H 8.163 8.163 7.500 0.663 RESID 29 (E): N 116.358 116.358 118.940 -2.582 RESID 29 (E): C 178.425 178.425 178.887 -0.462 RESID 29 (E): CA 58.042 58.042 57.863 0.179 RESID 29 (E): CB 29.953 29.953 30.267 -0.314 RESID 29 (E): H 8.002 8.002 8.024 -0.022 RESID 30 (K): N 115.943 115.943 120.230 -4.287 RESID 30 (K): C 176.723 176.723 175.661 1.062 RESID 30 (K): CA 54.979 54.979 53.945 1.034 RESID 30 (K): CB 31.428 31.428 29.948 1.480 RESID 30 (K): H 8.310 8.310 8.330 -0.020 RESID 31 (A): N 123.665 123.665 123.359 0.306 RESID 31 (A): C 174.015 174.015 176.655 -2.640 RESID 31 (A): CA 52.642 52.642 54.440 -1.798 RESID 31 (A): CB 16.588 16.588 18.451 -1.863 RESID 31 (A): H 7.781 7.781 7.284 0.497 RESID 32 (F): N 113.862 113.862 117.067 -3.205 RESID 32 (F): C 174.661 174.661 174.432 0.229 RESID 32 (F): CA 57.609 57.609 55.841 1.768 RESID 32 (F): CB 36.578 36.578 37.865 -1.287 RESID 32 (F): H 7.179 7.179 8.030 -0.851 RESID 33 (S): N 114.864 114.864 119.007 -4.143 RESID 33 (S): C 173.330 173.330 174.203 -0.873 RESID 33 (S): CA 56.575 56.575 58.009 -1.434 RESID 33 (S): CB 62.710 62.710 63.194 -0.484 RESID 33 (S): H 7.105 7.105 7.556 -0.451 RESID 34 (P): C 178.587 178.587 178.489 0.098 RESID 34 (P): CA 65.758 65.758 65.316 0.442 RESID 34 (P): CB 30.853 30.853 31.821 -0.968 RESID 35 (E): N 116.240 116.240 117.525 -1.285 RESID 35 (E): C 177.344 177.344 178.706 -1.362 RESID 35 (E): CA 58.325 58.325 58.968 -0.643 RESID 35 (E): CB 28.896 28.896 29.089 -0.193 RESID 35 (E): H 8.506 8.506 8.839 -0.333 RESID 36 (V): N 117.206 117.206 119.785 -2.579 RESID 36 (V): C 176.812 176.812 177.608 -0.796 RESID 36 (V): CA 64.643 64.643 66.183 -1.540 RESID 36 (V): CB 30.708 30.708 31.737 -1.029 RESID 36 (V): H 8.179 8.179 7.944 0.235 RESID 37 (I): N 119.576 119.576 120.447 -0.871 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.116 0.178 RESID 37 (I): CB 34.031 34.031 35.545 -1.514 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.057 1.151 RESID 38 (P): CA 64.991 64.991 65.954 -0.963 RESID 38 (P): CB 29.647 29.647 31.591 -1.944 RESID 39 (M): N 116.413 116.413 116.588 -0.175 RESID 39 (M): C 177.328 177.328 178.342 -1.014 RESID 39 (M): CA 57.774 57.774 57.380 0.394 RESID 39 (M): CB 31.107 31.107 31.599 -0.492 RESID 39 (M): H 7.024 7.024 7.533 -0.509 RESID 40 (F): N 120.989 120.989 121.181 -0.192 RESID 40 (F): C 178.739 178.739 177.223 1.516 RESID 40 (F): CA 61.458 61.458 61.928 -0.470 RESID 40 (F): CB 37.571 37.571 38.894 -1.323 RESID 40 (F): H 8.736 8.736 8.976 -0.240 RESID 41 (S): N 114.834 114.834 116.185 -1.351 RESID 41 (S): C 175.784 175.784 176.580 -0.796 RESID 41 (S): CA 61.979 61.979 61.420 0.558 RESID 41 (S): H 8.329 8.329 8.127 0.202 RESID 42 (A): N 122.458 122.458 125.279 -2.821 RESID 42 (A): C 180.324 180.324 180.254 0.070 RESID 42 (A): CA 54.372 54.372 54.667 -0.295 RESID 42 (A): CB 17.418 17.418 18.559 -1.141 RESID 42 (A): H 7.710 7.710 7.574 0.136 RESID 44 (S): N 109.668 109.668 110.667 -0.999 RESID 44 (S): C 174.789 174.789 174.154 0.635 RESID 44 (S): CA 57.032 57.032 57.238 -0.206 RESID 44 (S): CB 62.801 62.801 62.541 0.260 RESID 44 (S): H 7.079 7.079 7.578 -0.499 RESID 45 (E): N 125.622 125.622 122.939 2.683 RESID 45 (E): C 178.227 178.227 177.382 0.845 RESID 45 (E): CA 57.752 57.752 57.331 0.421 RESID 45 (E): CB 28.288 28.288 29.070 -0.781 RESID 45 (E): H 7.015 7.015 7.249 -0.234 RESID 46 (G): N 115.828 115.828 110.819 5.009 RESID 46 (G): C 174.318 174.318 173.927 0.391 RESID 46 (G): CA 45.438 45.438 45.206 0.232 RESID 46 (G): H 9.212 9.212 8.606 0.606 RESID 47 (A): N 120.284 120.284 124.569 -4.285 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.972 0.727 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.534 -6.085 RESID 48 (T): C 174.625 174.625 174.597 0.028 RESID 48 (T): CA 59.499 59.499 59.441 0.058 RESID 48 (T): CB 68.913 68.913 68.731 0.182 RESID 48 (T): H 8.718 8.718 7.968 0.750 RESID 49 (P): C 176.943 176.943 178.592 -1.649 RESID 49 (P): CA 66.751 66.751 66.226 0.525 RESID 49 (P): CB 29.736 29.736 31.631 -1.895 RESID 50 (Q): N 116.424 116.424 117.259 -0.835 RESID 50 (Q): C 178.919 178.919 177.793 1.126 RESID 50 (Q): CA 59.693 59.693 59.156 0.537 RESID 50 (Q): CB 28.084 28.084 28.312 -0.229 RESID 50 (Q): H 8.342 8.342 7.955 0.387 RESID 51 (D): N 120.826 120.826 120.330 0.496 RESID 51 (D): C 178.224 178.224 179.004 -0.780 RESID 51 (D): CA 57.228 57.228 57.199 0.029 RESID 51 (D): CB 40.617 40.617 40.493 0.124 RESID 51 (D): H 7.919 7.919 7.601 0.318 RESID 52 (L): N 120.317 120.317 119.847 0.470 RESID 52 (L): C 178.982 178.982 178.965 0.017 RESID 52 (L): CA 57.690 57.690 58.152 -0.462 RESID 52 (L): CB 39.442 39.442 41.748 -2.306 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.215 0.948 RESID 53 (N): C 178.149 178.149 177.527 0.622 RESID 53 (N): CA 56.040 56.040 56.084 -0.043 RESID 53 (N): CB 36.716 36.716 38.299 -1.583 RESID 53 (N): H 8.595 8.595 8.375 0.220 RESID 54 (T): N 120.183 120.183 118.153 2.030 RESID 54 (T): C 177.093 177.093 176.781 0.312 RESID 54 (T): CA 66.747 66.747 66.788 -0.041 RESID 54 (T): CB 67.605 67.605 68.561 -0.956 RESID 54 (T): H 8.362 8.362 8.003 0.359 RESID 55 (M): N 120.374 120.374 120.428 -0.054 RESID 55 (M): C 179.477 179.477 178.724 0.753 RESID 55 (M): CA 59.922 59.922 58.408 1.514 RESID 55 (M): CB 32.091 32.091 32.066 0.025 RESID 55 (M): H 7.905 7.905 7.951 -0.046 RESID 56 (L): N 121.034 121.034 120.521 0.513 RESID 56 (L): C 178.977 178.977 179.466 -0.489 RESID 56 (L): CA 57.690 57.690 58.307 -0.617 RESID 56 (L): CB 40.223 40.223 41.511 -1.288 RESID 56 (L): H 8.525 8.525 8.008 0.517 RESID 57 (N): N 116.447 116.447 118.561 -2.114 RESID 57 (N): C 177.102 177.102 178.169 -1.067 RESID 57 (N): CA 54.773 54.773 56.009 -1.236 RESID 57 (N): CB 37.490 37.490 37.975 -0.485 RESID 57 (N): H 8.375 8.375 8.675 -0.300 RESID 58 (T): N 111.724 111.724 115.523 -3.799 RESID 58 (T): C 174.958 174.958 175.712 -0.754 RESID 58 (T): CA 63.653 63.653 65.556 -1.903 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.746 -0.263 RESID 59 (V): N 120.153 120.153 114.511 5.642 RESID 59 (V): C 175.994 175.994 176.767 -0.773 RESID 59 (V): CA 62.564 62.564 60.289 2.275 RESID 59 (V): CB 30.523 30.523 31.628 -1.105 RESID 59 (V): H 7.307 7.307 7.434 -0.127 RESID 60 (G): N 113.309 113.309 110.600 2.709 RESID 60 (G): C 174.472 174.472 175.291 -0.819 RESID 60 (G): CA 44.892 44.892 47.202 -2.310 RESID 60 (G): H 8.197 8.197 7.478 0.719 RESID 61 (G): N 108.981 108.981 108.359 0.622 RESID 61 (G): C 173.931 173.931 175.366 -1.435 RESID 61 (G): CA 44.938 44.938 45.786 -0.848 RESID 61 (G): H 8.205 8.205 8.270 -0.065 RESID 62 (H): N 119.423 119.423 123.331 -3.908 RESID 62 (H): CA 55.375 55.375 54.737 0.638 RESID 62 (H): CB 28.338 28.338 28.594 -0.256 RESID 62 (H): H 8.249 8.249 7.599 0.650 RESID 63 (Q): N 120.112 120.112 124.846 -4.734 RESID 63 (Q): C 178.619 178.619 176.860 1.759 RESID 63 (Q): CA 60.016 60.016 59.444 0.572 RESID 63 (Q): CB 27.470 27.470 28.465 -0.995 RESID 63 (Q): H 8.312 8.312 8.106 0.206 RESID 64 (A): N 122.070 122.070 123.201 -1.131 RESID 64 (A): C 180.645 180.645 178.802 1.843 RESID 64 (A): CA 54.363 54.363 54.809 -0.446 RESID 64 (A): CB 16.830 16.830 17.840 -1.010 RESID 64 (A): H 8.646 8.646 8.560 0.086 RESID 65 (A): N 122.101 122.101 120.650 1.451 RESID 65 (A): C 179.165 179.165 179.103 0.062 RESID 65 (A): CA 54.323 54.323 54.745 -0.422 RESID 65 (A): CB 17.403 17.403 18.370 -0.967 RESID 65 (A): H 7.938 7.938 7.866 0.072 RESID 66 (M): N 115.922 115.922 118.492 -2.570 RESID 66 (M): C 179.437 179.437 178.347 1.090 RESID 66 (M): CA 56.210 56.210 58.336 -2.126 RESID 66 (M): CB 29.680 29.680 32.033 -2.353 RESID 66 (M): H 8.328 8.328 8.506 -0.178 RESID 67 (Q): N 120.598 120.598 118.459 2.139 RESID 67 (Q): C 178.374 178.374 178.672 -0.298 RESID 67 (Q): CA 58.420 58.420 58.843 -0.423 RESID 67 (Q): CB 26.882 26.882 28.329 -1.447 RESID 67 (Q): H 8.174 8.174 8.237 -0.063 RESID 68 (M): N 119.693 119.693 119.021 0.672 RESID 68 (M): C 179.669 179.669 179.099 0.570 RESID 68 (M): CA 58.406 58.406 59.429 -1.023 RESID 68 (M): CB 31.717 31.717 32.689 -0.972 RESID 68 (M): H 7.557 7.557 7.752 -0.195 RESID 69 (L): N 123.248 123.248 119.873 3.375 RESID 69 (L): C 178.454 178.454 178.811 -0.357 RESID 69 (L): CA 58.521 58.521 57.986 0.535 RESID 69 (L): CB 40.712 40.712 41.258 -0.546 RESID 69 (L): H 8.287 8.287 8.417 -0.130 RESID 70 (K): N 119.528 119.528 120.327 -0.799 RESID 70 (K): C 178.891 178.891 178.622 0.269 RESID 70 (K): CA 59.369 59.369 60.110 -0.741 RESID 70 (K): CB 30.800 30.800 32.313 -1.513 RESID 70 (K): H 8.306 8.306 8.369 -0.063 RESID 71 (E): N 119.059 119.059 118.159 0.900 RESID 71 (E): C 179.464 179.464 179.269 0.195 RESID 71 (E): CA 59.103 59.103 59.405 -0.302 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.163 8.163 7.977 0.186 RESID 72 (T): N 117.976 117.976 117.389 0.587 RESID 72 (T): C 175.916 175.916 176.321 -0.405 RESID 72 (T): CA 66.907 66.907 67.324 -0.417 RESID 72 (T): CB 68.163 68.163 68.802 -0.638 RESID 72 (T): H 7.794 7.794 7.704 0.090 RESID 73 (I): N 122.293 122.293 122.199 0.094 RESID 73 (I): C 176.844 176.844 177.707 -0.863 RESID 73 (I): CA 65.347 65.347 65.721 -0.374 RESID 73 (I): CB 37.020 37.020 37.870 -0.850 RESID 73 (I): H 8.260 8.260 8.592 -0.332 RESID 74 (N): N 116.956 116.956 117.737 -0.781 RESID 74 (N): C 178.642 178.642 177.724 0.918 RESID 74 (N): CA 55.588 55.588 56.108 -0.520 RESID 74 (N): CB 37.023 37.023 37.789 -0.766 RESID 74 (N): H 8.165 8.165 8.612 -0.447 RESID 75 (E): N 122.128 122.128 120.827 1.301 RESID 75 (E): C 179.549 179.549 178.784 0.765 RESID 75 (E): CA 58.896 58.896 59.170 -0.274 RESID 75 (E): CB 28.408 28.408 29.406 -0.998 RESID 75 (E): H 7.915 7.915 7.916 -0.001 RESID 76 (E): N 120.857 120.857 119.267 1.590 RESID 76 (E): C 179.419 179.419 178.582 0.837 RESID 76 (E): CA 57.647 57.647 58.348 -0.701 RESID 76 (E): CB 26.078 26.078 28.377 -2.299 RESID 76 (E): H 8.090 8.090 8.134 -0.044 RESID 77 (A): N 124.318 124.318 121.467 2.851 RESID 77 (A): C 178.886 178.886 179.183 -0.297 RESID 77 (A): CA 54.437 54.437 54.981 -0.544 RESID 77 (A): CB 16.640 16.640 18.101 -1.461 RESID 77 (A): H 8.246 8.246 7.973 0.273 RESID 78 (A): N 119.667 119.667 120.740 -1.073 RESID 78 (A): C 181.374 181.374 179.295 2.079 RESID 78 (A): CA 54.261 54.261 54.768 -0.507 RESID 78 (A): CB 16.777 16.777 18.268 -1.491 RESID 78 (A): H 7.439 7.439 7.676 -0.237 RESID 79 (E): N 121.472 121.472 119.731 1.741 RESID 79 (E): C 178.435 178.435 178.293 0.142 RESID 79 (E): CA 58.099 58.099 58.824 -0.725 RESID 79 (E): CB 28.086 28.086 29.788 -1.702 RESID 79 (E): H 7.696 7.696 7.603 0.093 RESID 80 (W): N 121.572 121.572 122.381 -0.809 RESID 80 (W): C 179.617 179.617 178.020 1.597 RESID 80 (W): CA 61.361 61.361 60.970 0.391 RESID 80 (W): CB 28.839 28.839 29.663 -0.824 RESID 80 (W): H 8.413 8.413 8.762 -0.349 RESID 81 (D): N 120.002 120.002 118.476 1.526 RESID 81 (D): C 178.558 178.558 178.548 0.010 RESID 81 (D): CA 57.136 57.136 57.285 -0.149 RESID 81 (D): CB 38.951 38.951 39.915 -0.964 RESID 81 (D): H 8.161 8.161 8.149 0.012 RESID 82 (R): N 121.010 121.010 119.391 1.619 RESID 82 (R): C 178.218 178.218 178.326 -0.108 RESID 82 (R): CA 58.773 58.773 58.667 0.106 RESID 82 (R): CB 29.605 29.605 30.286 -0.681 RESID 82 (R): H 7.766 7.766 7.332 0.434 RESID 83 (L): N 117.107 117.107 118.257 -1.150 RESID 83 (L): C 176.303 176.303 177.111 -0.808 RESID 83 (L): CA 54.728 54.728 56.589 -1.861 RESID 83 (L): CB 41.570 41.570 42.434 -0.864 RESID 83 (L): H 7.525 7.525 7.743 -0.218 RESID 84 (H): N 117.358 117.358 115.304 2.054 RESID 84 (H): CA 52.667 52.667 52.484 0.183 RESID 84 (H): CB 26.492 26.492 29.747 -3.255 RESID 84 (H): H 7.603 7.603 7.850 -0.247 RESID 85 (P): C 177.121 177.121 176.867 0.254 RESID 85 (P): CA 62.693 62.693 62.704 -0.011 RESID 85 (P): CB 30.970 30.970 32.347 -1.377 RESID 86 (V): N 121.059 121.059 121.946 -0.887 RESID 86 (V): C 176.303 176.303 176.342 -0.039 RESID 86 (V): CA 61.702 61.702 63.564 -1.862 RESID 86 (V): CB 31.957 31.957 32.327 -0.370 RESID 86 (V): H 8.126 8.126 8.300 -0.174 RESID 87 (H): N 125.415 125.415 124.305 1.110 RESID 87 (H): CA 55.425 55.425 55.411 0.014 RESID 87 (H): CB 29.192 29.192 31.498 -2.306 RESID 87 (H): H 8.746 8.746 8.690 0.056 RESID 88 (A): N 127.648 127.648 128.927 -1.279 RESID 88 (A): C 177.480 177.480 178.287 -0.807 RESID 88 (A): CA 51.855 51.855 52.384 -0.529 RESID 88 (A): CB 18.400 18.400 18.582 -0.182 RESID 88 (A): H 8.377 8.377 8.571 -0.194 RESID 89 (G): N 109.302 109.302 108.416 0.886 RESID 89 (G): C 171.236 171.236 172.794 -1.558 RESID 89 (G): CA 43.948 43.948 44.108 -0.160 RESID 89 (G): H 7.929 7.929 7.139 0.790 RESID 90 (P): C 176.953 176.953 176.130 0.823 RESID 90 (P): CA 62.511 62.511 62.631 -0.120 RESID 90 (P): CB 31.228 31.228 32.506 -1.278 RESID 91 (I): N 122.181 122.181 121.439 0.742 RESID 91 (I): C 175.776 175.776 176.302 -0.526 RESID 91 (I): CA 59.711 59.711 58.897 0.814 RESID 91 (I): CB 37.679 37.679 37.625 0.054 RESID 91 (I): H 8.239 8.239 8.141 0.098 RESID 92 (A): N 130.746 130.746 130.575 0.171 RESID 92 (A): C 175.049 175.049 176.841 -1.792 RESID 92 (A): CA 50.054 50.054 51.123 -1.069 RESID 92 (A): CB 17.059 17.059 18.566 -1.507 RESID 92 (A): H 8.260 8.260 8.893 -0.633 RESID 93 (P): C 178.165 178.165 177.240 0.925 RESID 93 (P): CA 63.580 63.580 64.599 -1.019 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.275 8.000 RESID 94 (G): C 174.269 174.269 173.722 0.547 RESID 94 (G): CA 44.895 44.895 44.889 0.006 RESID 94 (G): H 8.610 8.610 8.226 0.384 RESID 95 (Q): N 120.052 120.052 118.701 1.351 RESID 95 (Q): C 175.195 175.195 174.773 0.422 RESID 95 (Q): CA 54.175 54.175 54.540 -0.365 RESID 95 (Q): CB 28.925 28.925 31.577 -2.652 RESID 95 (Q): H 7.785 7.785 7.878 -0.093 RESID 96 (M): N 121.572 121.572 120.498 1.074 RESID 96 (M): C 176.072 176.072 175.235 0.837 RESID 96 (M): CA 54.297 54.297 54.622 -0.325 RESID 96 (M): CB 33.491 33.491 34.697 -1.206 RESID 96 (M): H 8.414 8.414 8.376 0.038 RESID 97 (R): N 123.907 123.907 126.837 -2.930 RESID 97 (R): C 174.875 174.875 175.742 -0.867 RESID 97 (R): CA 54.851 54.851 56.454 -1.603 RESID 97 (R): CB 29.102 29.102 31.001 -1.899 RESID 97 (R): H 8.664 8.664 8.609 0.055 RESID 98 (E): N 123.482 123.482 125.496 -2.014 RESID 98 (E): C 174.698 174.698 175.253 -0.555 RESID 98 (E): CA 53.830 53.830 55.186 -1.356 RESID 98 (E): CB 28.870 28.870 29.805 -0.935 RESID 98 (E): H 8.642 8.642 8.710 -0.068 RESID 99 (P): C 177.311 177.311 176.554 0.757 RESID 99 (P): CA 62.255 62.255 62.184 0.071 RESID 100 (R): N 122.208 122.208 120.890 1.318 RESID 100 (R): C 178.541 178.541 178.474 0.067 RESID 100 (R): CA 52.801 52.801 55.614 -2.812 RESID 100 (R): CB 29.642 29.642 32.167 -2.525 RESID 100 (R): H 9.697 9.697 8.516 1.181 RESID 101 (G): N 117.170 117.170 108.526 8.644 RESID 101 (G): C 176.082 176.082 176.072 0.010 RESID 101 (G): CA 48.020 48.020 47.577 0.443 RESID 101 (G): H 11.573 11.573 9.239 2.334 RESID 102 (S): N 115.094 115.094 115.913 -0.819 RESID 102 (S): C 176.937 176.937 176.220 0.717 RESID 102 (S): CA 60.434 60.434 61.910 -1.476 RESID 102 (S): CB 61.273 61.273 62.683 -1.410 RESID 102 (S): H 9.196 9.196 8.628 0.568 RESID 103 (D): N 123.328 123.328 123.185 0.143 RESID 103 (D): C 179.792 179.792 177.846 1.946 RESID 103 (D): CA 56.436 56.436 57.118 -0.682 RESID 103 (D): CB 40.620 40.620 40.432 0.188 RESID 103 (D): H 7.310 7.310 7.447 -0.137 RESID 104 (I): N 126.102 126.102 119.021 7.081 RESID 104 (I): C 172.720 172.720 176.519 -3.799 RESID 104 (I): CA 65.307 65.307 64.010 1.297 RESID 104 (I): CB 35.733 35.733 37.443 -1.710 RESID 104 (I): H 7.372 7.372 7.452 -0.080 RESID 105 (A): N 112.554 112.554 118.255 -5.701 RESID 105 (A): C 177.247 177.247 177.571 -0.324 RESID 105 (A): CA 50.100 50.100 51.632 -1.532 RESID 105 (A): CB 17.583 17.583 19.135 -1.552 RESID 105 (A): H 6.904 6.904 7.554 -0.650 RESID 106 (G): N 102.538 102.538 106.868 -4.330 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.749 -0.822 RESID 106 (G): H 6.898 6.898 7.262 -0.364 RESID 107 (T): N 113.544 113.544 115.398 -1.854 RESID 107 (T): C 177.016 177.016 175.584 1.432 RESID 107 (T): CA 63.516 63.516 64.880 -1.365 RESID 107 (T): CB 68.163 68.163 69.042 -0.879 RESID 107 (T): H 8.163 8.163 8.001 0.162 RESID 108 (T): N 106.573 106.573 115.558 -8.985 RESID 108 (T): C 173.268 173.268 173.077 0.191 RESID 108 (T): CA 60.605 60.605 62.416 -1.811 RESID 108 (T): CB 68.841 68.841 69.591 -0.750 RESID 108 (T): H 7.075 7.075 7.549 -0.474 RESID 109 (S): N 112.536 112.536 115.726 -3.190 RESID 109 (S): C 174.094 174.094 173.107 0.987 RESID 109 (S): CA 53.701 53.701 56.627 -2.926 RESID 109 (S): CB 65.895 65.895 65.103 0.792 RESID 109 (S): H 7.060 7.060 7.782 -0.722 RESID 110 (T): N 113.004 113.004 113.888 -0.884 RESID 110 (T): C 175.876 175.876 175.607 0.269 RESID 110 (T): CA 59.162 59.162 60.056 -0.894 RESID 110 (T): CB 70.769 70.769 70.987 -0.219 RESID 110 (T): H 8.787 8.787 8.154 0.633 RESID 111 (L): N 122.967 122.967 123.913 -0.946 RESID 111 (L): C 178.174 178.174 178.773 -0.599 RESID 111 (L): CA 56.860 56.860 58.292 -1.432 RESID 111 (L): CB 39.984 39.984 41.383 -1.399 RESID 111 (L): H 8.741 8.741 8.787 -0.046 RESID 112 (Q): N 116.024 116.024 116.568 -0.544 RESID 112 (Q): C 179.694 179.694 178.695 0.999 RESID 112 (Q): CA 59.104 59.104 59.166 -0.062 RESID 112 (Q): CB 26.831 26.831 27.683 -0.852 RESID 112 (Q): H 8.081 8.081 8.624 -0.543 RESID 113 (E): N 121.141 121.141 119.634 1.507 RESID 113 (E): C 177.759 177.759 179.092 -1.333 RESID 113 (E): CA 58.358 58.358 58.888 -0.530 RESID 113 (E): CB 28.283 28.283 28.952 -0.669 RESID 113 (E): H 7.593 7.593 7.625 -0.032 RESID 114 (Q): N 118.198 118.198 119.602 -1.404 RESID 114 (Q): C 178.242 178.242 178.782 -0.540 RESID 114 (Q): CA 59.583 59.583 59.401 0.182 RESID 114 (Q): CB 26.944 26.944 28.907 -1.964 RESID 114 (Q): H 7.933 7.933 8.215 -0.282 RESID 115 (I): N 118.448 118.448 120.129 -1.681 RESID 115 (I): C 179.560 179.560 178.186 1.374 RESID 115 (I): CA 65.155 65.155 64.883 0.272 RESID 115 (I): CB 37.279 37.279 37.762 -0.483 RESID 115 (I): H 8.568 8.568 8.635 -0.067 RESID 116 (G): N 111.302 111.302 107.973 3.329 RESID 116 (G): C 176.050 176.050 175.637 0.413 RESID 116 (G): CA 46.771 46.771 46.848 -0.077 RESID 116 (G): H 8.091 8.091 8.106 -0.015 RESID 117 (W): N 121.876 121.876 121.231 0.645 RESID 117 (W): C 178.942 178.942 178.607 0.335 RESID 117 (W): CA 61.621 61.621 58.289 3.332 RESID 117 (W): CB 26.857 26.857 29.695 -2.838 RESID 117 (W): H 8.199 8.199 7.741 0.458 RESID 118 (M): N 116.528 116.528 117.563 -1.035 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.783 0.492 RESID 118 (M): CB 33.959 33.959 33.108 0.851 RESID 118 (M): H 8.442 8.442 8.293 0.149 RESID 119 (T): N 105.036 105.036 107.465 -2.429 RESID 119 (T): C 173.698 173.698 174.891 -1.193 RESID 119 (T): CA 60.667 60.667 61.453 -0.786 RESID 119 (T): CB 69.513 69.513 69.533 -0.020 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.113 0.715 RESID 120 (H): CA 56.865 56.865 57.133 -0.268 RESID 120 (H): CB 28.064 28.064 31.230 -3.166 RESID 120 (H): H 7.160 7.160 7.721 -0.561 RESID 121 (N): N 119.862 119.862 120.776 -0.914 RESID 121 (N): C 172.676 172.676 173.622 -0.946 RESID 121 (N): CA 48.832 48.832 51.438 -2.607 RESID 121 (N): CB 39.097 39.097 39.065 0.032 RESID 121 (N): H 7.310 7.310 7.550 -0.240 RESID 123 (P): C 177.534 177.534 175.999 1.535 RESID 123 (P): CA 63.741 63.741 63.347 0.394 RESID 123 (P): CB 31.775 31.775 32.241 -0.466 RESID 124 (I): N 122.925 122.925 122.061 0.864 RESID 124 (I): C 176.283 176.283 174.763 1.520 RESID 124 (I): CA 58.730 58.730 57.209 1.520 RESID 124 (I): CB 37.233 37.233 38.030 -0.797 RESID 124 (I): H 8.174 8.174 8.617 -0.443 RESID 125 (P): C 176.868 176.868 177.151 -0.283 RESID 125 (P): CA 62.385 62.385 62.133 0.252 RESID 125 (P): CB 27.782 27.782 29.916 -2.134 RESID 126 (V): N 116.272 116.272 118.337 -2.065 RESID 126 (V): C 176.584 176.584 177.103 -0.519 RESID 126 (V): CA 65.369 65.369 65.888 -0.519 RESID 126 (V): CB 29.835 29.835 30.552 -0.717 RESID 126 (V): H 8.968 8.968 8.091 0.877 RESID 127 (G): N 106.453 106.453 108.804 -2.351 RESID 127 (G): C 174.703 174.703 175.509 -0.806 RESID 127 (G): CA 46.759 46.759 47.235 -0.476 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.041 -0.382 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.087 1.432 RESID 129 (I): C 176.160 176.160 177.322 -1.162 RESID 129 (I): CA 64.796 64.796 64.956 -0.160 RESID 129 (I): CB 37.048 37.048 37.580 -0.532 RESID 129 (I): H 7.994 7.994 7.936 0.058 RESID 130 (Y): N 117.160 117.160 119.439 -2.279 RESID 130 (Y): C 178.253 178.253 177.102 1.151 RESID 130 (Y): CA 55.169 55.169 59.830 -4.661 RESID 130 (Y): CB 35.832 35.832 37.796 -1.964 RESID 130 (Y): H 7.161 7.161 7.637 -0.476 RESID 131 (K): N 116.788 116.788 119.454 -2.666 RESID 131 (K): C 177.725 177.725 178.593 -0.868 RESID 131 (K): CA 59.987 59.987 59.728 0.259 RESID 131 (K): CB 31.065 31.065 32.168 -1.103 RESID 131 (K): H 7.892 7.892 7.812 0.080 RESID 132 (R): N 118.026 118.026 119.620 -1.594 RESID 132 (R): C 179.174 179.174 178.753 0.421 RESID 132 (R): CA 59.443 59.443 59.582 -0.139 RESID 132 (R): CB 28.352 28.352 30.005 -1.653 RESID 132 (R): H 7.443 7.443 7.782 -0.339 RESID 133 (W): N 122.221 122.221 118.583 3.638 RESID 133 (W): C 178.412 178.412 178.960 -0.548 RESID 133 (W): CA 57.964 57.964 58.857 -0.893 RESID 133 (W): CB 28.473 28.473 28.608 -0.135 RESID 133 (W): H 7.838 7.838 7.551 0.287 RESID 134 (I): N 119.651 119.651 120.021 -0.370 RESID 134 (I): C 178.206 178.206 178.277 -0.071 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.474 -0.576 RESID 134 (I): H 8.356 8.356 7.917 0.439 RESID 135 (I): N 121.563 121.563 120.038 1.525 RESID 135 (I): C 178.458 178.458 178.095 0.363 RESID 135 (I): CA 65.746 65.746 65.383 0.363 RESID 135 (I): CB 36.587 36.587 37.697 -1.110 RESID 135 (I): H 8.721 8.721 8.134 0.587 RESID 136 (L): N 122.910 122.910 120.928 1.982 RESID 136 (L): C 180.667 180.667 178.851 1.816 RESID 136 (L): CA 58.362 58.362 58.051 0.311 RESID 136 (L): CB 40.278 40.278 41.383 -1.105 RESID 136 (L): H 8.195 8.195 8.229 -0.034 RESID 137 (G): N 108.300 108.300 106.781 1.519 RESID 137 (G): C 175.559 175.559 176.162 -0.603 RESID 137 (G): CA 47.114 47.114 47.177 -0.063 RESID 137 (G): H 8.104 8.104 8.006 0.098 RESID 138 (L): N 123.101 123.101 122.341 0.760 RESID 138 (L): C 178.850 178.850 178.613 0.237 RESID 138 (L): CA 57.568 57.568 57.840 -0.272 RESID 138 (L): CB 40.986 40.986 41.513 -0.527 RESID 138 (L): H 9.333 9.333 8.284 1.049 RESID 139 (N): N 117.852 117.852 117.584 0.268 RESID 139 (N): C 177.742 177.742 177.391 0.351 RESID 139 (N): CA 56.533 56.533 56.804 -0.271 RESID 139 (N): CB 38.540 38.540 38.542 -0.002 RESID 139 (N): H 8.600 8.600 8.364 0.236 RESID 140 (K): N 119.693 119.693 120.611 -0.918 RESID 140 (K): C 178.941 178.941 179.120 -0.179 RESID 140 (K): CA 59.532 59.532 59.353 0.179 RESID 140 (K): CB 31.590 31.590 32.389 -0.799 RESID 140 (K): H 7.498 7.498 7.567 -0.069 RESID 141 (I): N 120.496 120.496 119.591 0.905 RESID 141 (I): C 178.242 178.242 178.358 -0.116 RESID 141 (I): CA 64.715 64.715 65.260 -0.545 RESID 141 (I): CB 37.361 37.361 38.269 -0.908 RESID 141 (I): H 7.830 7.830 7.960 -0.130 RESID 142 (V): N 118.907 118.907 118.814 0.093 RESID 142 (V): C 178.837 178.837 177.734 1.103 RESID 142 (V): CA 65.073 65.073 65.763 -0.690 RESID 142 (V): CB 30.815 30.815 31.668 -0.853 RESID 142 (V): H 8.405 8.405 8.182 0.223 RESID 143 (R): N 118.053 118.053 118.735 -0.682 RESID 143 (R): C 177.905 177.905 178.155 -0.250 RESID 143 (R): CA 57.985 57.985 57.997 -0.012 RESID 143 (R): CB 29.022 29.022 29.902 -0.880 RESID 143 (R): H 7.497 7.497 8.171 -0.674 RESID 144 (M): N 117.938 117.938 118.516 -0.578 RESID 144 (M): C 177.038 177.038 177.344 -0.306 RESID 144 (M): CA 57.002 57.002 57.539 -0.538 RESID 144 (M): CB 31.937 31.937 33.268 -1.331 RESID 144 (M): H 7.794 7.794 7.727 0.067 RESID 145 (Y): N 117.996 117.996 123.591 -5.595 RESID 145 (Y): C 175.823 175.823 174.177 1.646 RESID 145 (Y): CA 58.392 58.392 59.617 -1.225 RESID 145 (Y): CB 38.055 38.055 37.310 0.745 RESID 145 (Y): H 7.957 7.957 7.839 0.118 RESID 146 (S): N 117.703 117.703 119.165 -1.462 RESID 146 (S): CA 55.843 55.843 57.140 -1.297 RESID 146 (S): CB 62.819 62.819 63.483 -0.664 RESID 146 (S): H 7.816 7.816 7.715 0.101 RESID 147 (P): C 177.307 177.307 175.810 1.497 RESID 147 (P): CA 62.982 62.982 63.322 -0.340 RESID 147 (P): CB 31.105 31.105 32.222 -1.117 RESID 148 (T): N 114.189 114.189 111.469 2.720 RESID 148 (T): C 174.384 174.384 174.110 0.274 RESID 148 (T): CA 61.754 61.754 60.275 1.479 RESID 148 (T): CB 69.126 69.126 71.999 -2.873 RESID 148 (T): H 8.243 8.243 8.084 0.159 RESID 149 (S): N 118.039 118.039 115.087 2.952 RESID 149 (S): C 176.049 176.049 174.929 1.120 RESID 149 (S): CA 57.084 57.084 59.012 -1.928 RESID 149 (S): CB 63.773 63.773 63.179 0.594 RESID 149 (S): H 8.209 8.209 8.277 -0.068 RESID 150 (I): N 123.218 123.218 115.098 8.120 RESID 150 (I): C 175.838 175.838 177.015 -1.177 RESID 150 (I): CA 61.409 61.409 62.730 -1.321 RESID 150 (I): CB 37.304 37.304 36.452 0.852 RESID 150 (I): H 8.462 8.462 8.803 -0.341 RESID 151 (L): N 120.025 120.025 120.934 -0.909 RESID 151 (L): C 177.716 177.716 177.548 0.168 RESID 151 (L): CA 56.064 56.064 57.102 -1.038 RESID 151 (L): CB 40.557 40.557 41.336 -0.779 RESID 151 (L): H 7.571 7.571 7.946 -0.375 RESID 152 (D): N 116.908 116.908 116.207 0.701 RESID 152 (D): C 175.895 175.895 175.522 0.373 RESID 152 (D): CA 53.746 53.746 53.438 0.307 RESID 152 (D): CB 41.286 41.286 39.944 1.342 RESID 152 (D): H 7.630 7.630 8.446 -0.816 RESID 153 (I): N 122.319 122.319 123.202 -0.883 RESID 153 (I): C 173.853 173.853 175.333 -1.480 RESID 153 (I): CA 59.638 59.638 60.918 -1.280 RESID 153 (I): CB 34.747 34.747 36.015 -1.268 RESID 153 (I): H 7.403 7.403 7.337 0.066 RESID 154 (R): N 124.387 124.387 126.468 -2.081 RESID 154 (R): C 175.827 175.827 175.185 0.642 RESID 154 (R): CA 53.765 53.765 54.035 -0.270 RESID 154 (R): CB 31.680 31.680 32.694 -1.014 RESID 154 (R): H 8.139 8.139 7.898 0.241 RESID 155 (Q): N 127.249 127.249 124.506 2.743 RESID 155 (Q): C 177.138 177.138 175.465 1.673 RESID 155 (Q): CA 55.402 55.402 55.760 -0.358 RESID 155 (Q): CB 26.369 26.369 29.182 -2.813 RESID 155 (Q): H 7.672 7.672 7.606 0.066 RESID 156 (G): N 116.938 116.938 112.770 4.168 RESID 156 (G): C 173.487 173.487 175.036 -1.549 RESID 156 (G): CA 44.636 44.636 43.045 1.591 RESID 156 (G): H 9.758 9.758 8.479 1.279 RESID 157 (P): C 177.032 177.032 177.163 -0.131 RESID 157 (P): CA 65.230 65.230 64.648 0.582 RESID 157 (P): CB 29.734 29.734 32.027 -2.293 RESID 158 (K): N 115.461 115.461 115.401 0.060 RESID 158 (K): C 175.647 175.647 175.727 -0.080 RESID 158 (K): CA 53.583 53.583 55.060 -1.477 RESID 158 (K): CB 31.253 31.253 32.766 -1.513 RESID 158 (K): H 8.450 8.450 7.959 0.491 RESID 159 (E): N 126.095 126.095 122.149 3.946 RESID 159 (E): C 174.613 174.613 174.893 -0.280 RESID 159 (E): CA 53.043 53.043 53.534 -0.491 RESID 159 (E): CB 30.960 30.960 30.222 0.738 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 177.073 0.492 RESID 160 (P): CA 62.981 62.981 63.163 -0.182 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.787 3.500 RESID 161 (F): C 176.802 176.802 176.898 -0.096 RESID 161 (F): CA 62.535 62.535 62.381 0.154 RESID 161 (F): CB 38.448 38.448 39.730 -1.282 RESID 161 (F): H 9.394 9.394 9.159 0.235 RESID 162 (R): N 116.012 116.012 117.047 -1.035 RESID 162 (R): C 177.306 177.306 177.281 0.025 RESID 162 (R): CA 59.309 59.309 59.103 0.206 RESID 162 (R): CB 28.973 28.973 29.030 -0.057 RESID 162 (R): H 8.971 8.971 8.463 0.508 RESID 163 (D): N 119.311 119.311 120.866 -1.555 RESID 163 (D): C 178.200 178.200 178.049 0.151 RESID 163 (D): CA 56.674 56.674 56.842 -0.168 RESID 163 (D): CB 39.404 39.404 40.645 -1.241 RESID 163 (D): H 6.904 6.904 7.757 -0.853 RESID 164 (Y): N 124.751 124.751 122.168 2.583 RESID 164 (Y): C 175.827 175.827 176.909 -1.082 RESID 164 (Y): CA 59.022 59.022 61.417 -2.395 RESID 164 (Y): CB 37.334 37.334 38.090 -0.756 RESID 164 (Y): H 7.530 7.530 7.597 -0.067 RESID 165 (V): N 120.451 120.451 119.025 1.426 RESID 165 (V): C 177.809 177.809 178.029 -0.220 RESID 165 (V): CA 65.890 65.890 66.932 -1.042 RESID 165 (V): CB 30.516 30.516 30.827 -0.311 RESID 165 (V): H 8.199 8.199 8.001 0.198 RESID 166 (D): N 117.911 117.911 119.367 -1.456 RESID 166 (D): C 178.810 178.810 178.799 0.011 RESID 166 (D): CA 57.211 57.211 57.477 -0.266 RESID 166 (D): CB 40.419 40.419 40.246 0.173 RESID 166 (D): H 7.436 7.436 7.802 -0.366 RESID 167 (R): N 119.417 119.417 120.104 -0.687 RESID 167 (R): C 178.956 178.956 178.402 0.554 RESID 167 (R): CA 59.500 59.500 59.527 -0.027 RESID 167 (R): CB 29.748 29.748 30.222 -0.474 RESID 167 (R): H 7.846 7.846 7.931 -0.085 RESID 168 (F): N 124.802 124.802 120.407 4.395 RESID 168 (F): C 177.173 177.173 177.049 0.124 RESID 168 (F): CA 61.738 61.738 61.735 0.003 RESID 168 (F): CB 38.397 38.397 38.708 -0.311 RESID 168 (F): H 8.937 8.937 8.541 0.396 RESID 169 (Y): N 116.773 116.773 120.036 -3.263 RESID 169 (Y): C 178.933 178.933 177.341 1.592 RESID 169 (Y): CA 62.795 62.795 61.977 0.818 RESID 169 (Y): CB 36.463 36.463 38.340 -1.877 RESID 169 (Y): H 8.588 8.588 8.820 -0.232 RESID 170 (K): N 121.137 121.137 119.576 1.561 RESID 170 (K): C 179.460 179.460 179.038 0.422 RESID 170 (K): CA 59.469 59.469 59.419 0.050 RESID 170 (K): CB 31.416 31.416 31.951 -0.535 RESID 170 (K): H 8.188 8.188 8.345 -0.158 RESID 171 (T): N 117.164 117.164 117.426 -0.262 RESID 171 (T): C 175.757 175.757 176.344 -0.587 RESID 171 (T): CA 65.985 65.985 66.299 -0.314 RESID 171 (T): CB 67.866 67.866 68.859 -0.993 RESID 171 (T): H 7.593 7.593 7.805 -0.212 RESID 172 (L): N 122.652 122.652 121.596 1.056 RESID 172 (L): C 178.272 178.272 178.452 -0.180 RESID 172 (L): CA 57.093 57.093 57.752 -0.659 RESID 172 (L): CB 41.061 41.061 41.429 -0.368 RESID 172 (L): H 7.822 7.822 7.896 -0.074 RESID 173 (R): N 116.836 116.836 119.629 -2.793 RESID 173 (R): C 177.861 177.861 177.757 0.104 RESID 173 (R): CA 57.454 57.454 57.877 -0.423 RESID 173 (R): CB 28.836 28.836 29.427 -0.591 RESID 173 (R): H 7.868 7.868 7.950 -0.082 RESID 174 (A): N 122.072 122.072 119.505 2.567 RESID 174 (A): C 178.754 178.754 177.622 1.132 RESID 174 (A): CA 53.140 53.140 52.191 0.949 RESID 174 (A): CB 17.696 17.696 18.896 -1.200 RESID 174 (A): H 7.502 7.502 7.304 0.198 RESID 175 (E): N 118.608 118.608 118.939 -0.331 RESID 175 (E): CA 56.862 56.862 55.860 1.002 RESID 175 (E): CB 29.061 29.061 30.454 -1.393 RESID 175 (E): H 7.891 7.891 7.408 0.483 RESID 176 (Q): C 176.010 176.010 174.562 1.448 RESID 176 (Q): CA 55.871 55.871 55.268 0.603 RESID 176 (Q): CB 27.612 27.612 27.664 -0.052 RESID 177 (A): N 123.211 123.211 127.173 -3.962 RESID 177 (A): C 177.935 177.935 175.659 2.276 RESID 177 (A): CA 52.492 52.492 51.280 1.212 RESID 177 (A): CB 18.267 18.267 20.581 -2.314 RESID 177 (A): H 7.910 7.910 8.101 -0.191 RESID 178 (S): N 114.405 114.405 114.707 -0.302 RESID 178 (S): C 174.829 174.829 176.455 -1.626 RESID 178 (S): CA 57.818 57.818 58.368 -0.550 RESID 178 (S): CB 63.324 63.324 64.528 -1.204 RESID 178 (S): H 8.050 8.050 8.241 -0.191 RESID 179 (Q): N 121.601 121.601 123.690 -2.089 RESID 179 (Q): CA 56.477 56.477 58.626 -2.149 RESID 179 (Q): CB 28.612 28.612 28.667 -0.055 RESID 179 (Q): H 8.387 8.387 8.903 -0.516 RESID 182 (K): C 177.038 177.038 178.672 -1.634 RESID 183 (N): N 119.440 119.440 118.494 0.946 RESID 183 (N): C 175.535 175.535 177.116 -1.581 RESID 183 (N): CA 53.510 53.510 56.054 -2.544 RESID 183 (N): CB 38.063 38.063 38.207 -0.144 RESID 183 (N): H 8.361 8.361 8.278 0.083 RESID 184 (A): N 123.874 123.874 121.860 2.014 RESID 184 (A): C 178.395 178.395 179.568 -1.173 RESID 184 (A): CA 53.252 53.252 54.964 -1.712 RESID 184 (A): CB 18.013 18.013 18.081 -0.068 RESID 184 (A): H 8.113 8.113 7.687 0.426 RESID 185 (A): N 122.374 122.374 121.350 1.024 RESID 185 (A): C 179.011 179.011 179.518 -0.507 RESID 185 (A): CA 52.991 52.991 55.429 -2.438 RESID 185 (A): CB 17.509 17.509 18.446 -0.937 RESID 185 (A): H 8.228 8.228 7.864 0.364 RESID 186 (T): N 114.868 114.868 113.521 1.347 RESID 186 (T): C 175.524 175.524 176.395 -0.871 RESID 186 (T): CA 64.805 64.805 66.885 -2.080 RESID 186 (T): CB 68.599 68.599 69.117 -0.518 RESID 186 (T): H 8.065 8.065 7.933 0.132 RESID 187 (E): N 120.429 120.429 118.618 1.811 RESID 187 (E): C 177.966 177.966 177.424 0.542 RESID 187 (E): CA 59.121 59.121 58.703 0.418 RESID 187 (E): CB 28.388 28.388 30.233 -1.845 RESID 187 (E): H 8.501 8.501 8.014 0.487 RESID 188 (T): N 113.138 113.138 113.547 -0.409 RESID 188 (T): C 176.432 176.432 175.624 0.808 RESID 188 (T): CA 64.518 64.518 63.489 1.028 RESID 188 (T): CB 68.412 68.412 69.999 -1.587 RESID 188 (T): H 7.655 7.655 8.148 -0.493 RESID 189 (L): N 123.675 123.675 125.096 -1.421 RESID 189 (L): C 177.464 177.464 178.042 -0.578 RESID 189 (L): CA 57.020 57.020 57.623 -0.603 RESID 189 (L): CB 41.061 41.061 41.238 -0.177 RESID 189 (L): H 7.774 7.774 7.888 -0.114 RESID 190 (L): N 119.986 119.986 119.900 0.086 RESID 190 (L): C 180.380 180.380 177.733 2.647 RESID 190 (L): CA 57.020 57.020 57.452 -0.431 RESID 190 (L): CB 40.622 40.622 41.122 -0.500 RESID 190 (L): H 7.555 7.555 7.656 -0.101 RESID 191 (V): N 117.204 117.204 114.988 2.216 RESID 191 (V): C 177.419 177.419 178.971 -1.552 RESID 191 (V): CA 65.633 65.633 65.526 0.107 RESID 191 (V): CB 30.956 30.956 31.449 -0.493 RESID 191 (V): H 7.362 7.362 7.447 -0.085 RESID 192 (Q): N 117.410 117.410 120.226 -2.816 RESID 192 (Q): C 177.688 177.688 177.204 0.484 RESID 192 (Q): CA 58.390 58.390 58.563 -0.173 RESID 192 (Q): CB 27.993 27.993 28.650 -0.657 RESID 192 (Q): H 7.833 7.833 8.461 -0.628 RESID 193 (N): N 115.828 115.828 115.469 0.359 RESID 193 (N): C 174.885 174.885 173.984 0.901 RESID 193 (N): CA 52.412 52.412 53.132 -0.720 RESID 193 (N): CB 37.762 37.762 39.810 -2.048 RESID 193 (N): H 7.754 7.754 8.264 -0.510 RESID 194 (A): N 124.973 124.973 122.603 2.370 RESID 194 (A): C 175.707 175.707 177.012 -1.305 RESID 194 (A): CA 51.299 51.299 51.974 -0.675 RESID 194 (A): CB 17.899 17.899 19.626 -1.727 RESID 194 (A): H 7.223 7.223 7.482 -0.259 RESID 195 (N): N 119.681 119.681 119.595 0.086 RESID 195 (N): C 172.979 172.979 175.296 -2.317 RESID 195 (N): CA 50.977 50.977 51.861 -0.883 RESID 195 (N): CB 34.826 34.826 37.153 -2.327 RESID 195 (N): H 8.998 8.998 8.265 0.733 RESID 196 (P): C 178.957 178.957 178.270 0.687 RESID 196 (P): CA 66.313 66.313 66.380 -0.067 RESID 196 (P): CB 31.188 31.188 31.764 -0.576 RESID 197 (D): N 115.972 115.972 116.597 -0.625 RESID 197 (D): C 179.114 179.114 178.186 0.928 RESID 197 (D): CA 56.882 56.882 56.419 0.463 RESID 197 (D): CB 40.323 40.323 40.735 -0.412 RESID 197 (D): H 7.626 7.626 8.497 -0.871 RESID 198 (C): N 116.920 116.920 119.657 -2.737 RESID 198 (C): C 176.548 176.548 176.300 0.248 RESID 198 (C): CA 63.112 63.112 60.949 2.163 RESID 198 (C): CB 27.065 27.065 27.555 -0.490 RESID 198 (C): H 8.484 8.484 9.027 -0.543 RESID 199 (K): N 122.047 122.047 120.930 1.117 RESID 199 (K): C 178.115 178.115 178.638 -0.523 RESID 199 (K): CA 60.964 60.964 60.186 0.778 RESID 199 (K): CB 31.374 31.374 32.222 -0.848 RESID 199 (K): H 9.403 9.403 8.505 0.898 RESID 200 (T): N 113.368 113.368 114.964 -1.596 RESID 200 (T): C 176.421 176.421 176.567 -0.146 RESID 200 (T): CA 66.219 66.219 66.441 -0.222 RESID 200 (T): CB 68.305 68.305 68.596 -0.291 RESID 200 (T): H 7.513 7.513 7.567 -0.054 RESID 201 (I): N 122.754 122.754 120.819 1.935 RESID 201 (I): C 178.422 178.422 178.257 0.165 RESID 201 (I): CA 63.967 63.967 64.156 -0.189 RESID 201 (I): CB 37.242 37.242 37.847 -0.605 RESID 201 (I): H 6.717 6.717 7.101 -0.384 RESID 202 (L): N 119.172 119.172 120.373 -1.201 RESID 202 (L): C 180.658 180.658 179.052 1.606 RESID 202 (L): CA 57.088 57.088 57.703 -0.615 RESID 202 (L): CB 40.987 40.987 41.440 -0.453 RESID 202 (L): H 8.393 8.393 8.480 -0.087 RESID 203 (K): N 119.364 119.364 119.342 0.022 RESID 203 (K): C 178.347 178.347 176.960 1.387 RESID 203 (K): CA 58.297 58.297 57.327 0.970 RESID 203 (K): CB 30.704 30.704 32.156 -1.452 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 120.986 -0.477 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.929 52.929 51.731 1.198 RESID 204 (A): CB 17.493 17.493 19.227 -1.734 RESID 204 (A): H 7.076 7.076 7.411 -0.335 RESID 205 (L): N 118.566 118.566 119.996 -1.430 RESID 205 (L): C 178.468 178.468 177.808 0.660 RESID 205 (L): CA 55.890 55.890 54.060 1.830 RESID 205 (L): CB 41.396 41.396 42.733 -1.337 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.490 -2.513 RESID 206 (G): C 171.732 171.732 174.993 -3.261 RESID 206 (G): CA 43.912 43.912 44.135 -0.223 RESID 206 (G): H 7.392 7.392 8.453 -1.061 RESID 207 (P): C 178.103 178.103 177.604 0.499 RESID 207 (P): CA 63.017 63.017 63.941 -0.924 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.784 3.206 RESID 208 (G): C 174.548 174.548 173.960 0.588 RESID 208 (G): CA 44.911 44.911 44.152 0.759 RESID 208 (G): H 8.660 8.660 8.082 0.578 RESID 209 (A): N 123.671 123.671 124.736 -1.065 RESID 209 (A): C 177.737 177.737 178.083 -0.346 RESID 209 (A): CA 52.003 52.003 52.450 -0.447 RESID 209 (A): CB 18.649 18.649 19.319 -0.670 RESID 209 (A): H 7.060 7.060 7.682 -0.622 RESID 210 (T): N 113.573 113.573 115.427 -1.854 RESID 210 (T): C 175.876 175.876 176.301 -0.425 RESID 210 (T): CA 59.969 59.969 60.544 -0.575 RESID 210 (T): CB 70.921 70.921 70.629 0.292 RESID 210 (T): H 8.509 8.509 8.100 0.409 RESID 211 (L): N 122.818 122.818 123.878 -1.060 RESID 211 (L): C 179.156 179.156 179.186 -0.030 RESID 211 (L): CA 57.717 57.717 58.566 -0.849 RESID 211 (L): CB 40.094 40.094 41.562 -1.468 RESID 211 (L): H 8.808 8.808 8.723 0.085 RESID 212 (E): N 117.954 117.954 119.210 -1.256 RESID 212 (E): C 179.562 179.562 178.711 0.851 RESID 212 (E): CA 59.912 59.912 59.738 0.174 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.486 8.486 8.706 -0.220 RESID 213 (E): N 120.923 120.923 120.060 0.863 RESID 213 (E): C 180.145 180.145 178.834 1.311 RESID 213 (E): CA 59.008 59.008 59.242 -0.235 RESID 213 (E): CB 28.702 28.702 29.499 -0.797 RESID 213 (E): H 7.686 7.686 7.559 0.127 RESID 214 (M): N 120.367 120.367 119.021 1.346 RESID 214 (M): C 177.479 177.479 178.499 -1.020 RESID 214 (M): CA 59.799 59.799 59.674 0.125 RESID 214 (M): CB 32.189 32.189 32.655 -0.466 RESID 214 (M): H 8.438 8.438 8.425 0.013 RESID 215 (M): N 117.265 117.265 119.318 -2.053 RESID 215 (M): C 179.727 179.727 178.162 1.565 RESID 215 (M): CA 58.940 58.940 58.510 0.430 RESID 215 (M): CB 31.807 31.807 32.077 -0.270 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 114.866 2.199 RESID 216 (T): C 176.723 176.723 177.254 -0.531 RESID 216 (T): CA 66.075 66.075 66.555 -0.480 RESID 216 (T): CB 68.120 68.120 68.612 -0.492 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.712 -1.428 RESID 217 (A): C 179.598 179.598 178.626 0.972 RESID 217 (A): CA 54.428 54.428 54.446 -0.018 RESID 217 (A): CB 18.026 18.026 18.578 -0.552 RESID 217 (A): H 7.900 7.900 8.229 -0.329 RESID 218 (C): N 111.318 111.318 116.301 -4.983 RESID 218 (C): C 175.569 175.569 173.909 1.660 RESID 218 (C): CA 59.945 59.945 58.460 1.485 RESID 218 (C): CB 27.627 27.627 28.074 -0.447 RESID 218 (C): H 7.318 7.318 7.697 -0.379 RESID 219 (Q): N 122.549 122.549 121.352 1.197 RESID 219 (Q): C 176.515 176.515 176.320 0.195 RESID 219 (Q): CA 57.863 57.863 57.283 0.580 RESID 219 (Q): CB 27.685 27.685 28.926 -1.241 RESID 219 (Q): H 7.437 7.437 7.388 0.049 RESID 220 (G): N 110.115 110.115 113.135 -3.020 RESID 220 (G): C 174.546 174.546 173.820 0.726 RESID 220 (G): CA 44.931 44.931 45.411 -0.480 RESID 220 (G): H 8.555 8.555 8.638 -0.083 N HA C CA CB H RESID 3 (V): -1.063 ----- 0.094 -1.276 -2.673 -0.149 RESID 4 (Q): -1.384 ----- 1.272 -0.144 -0.740 -0.244 RESID 5 (N): 0.239 ----- 0.048 -2.709 -1.551 -0.059 RESID 6 (L): -5.022 ----- 0.486 -0.445 -1.681 -0.666 RESID 7 (Q): -1.641 ----- 0.135 0.570 -1.144 -0.891 RESID 8 (G): 2.124 ----- 0.336 -0.076 ----- 0.465 RESID 9 (Q): 1.403 ----- -0.387 -1.184 -0.462 -0.145 RESID 10 (M): -1.389 ----- -0.695 0.006 -0.569 -0.192 RESID 11 (V): 1.949 ----- -0.187 0.397 -0.368 0.122 RESID 12 (H): 2.433 ----- ----- 2.756 1.325 1.086 RESID 13 (Q): 2.096 ----- -0.914 -0.696 0.964 -0.300 RESID 14 (A): -1.775 ----- 0.164 -0.566 -1.542 -0.106 RESID 15 (I): 0.326 ----- -2.089 0.010 -0.331 -0.210 RESID 16 (S): 1.873 ----- -0.237 -0.815 -1.188 -0.041 RESID 17 (P): ----- ----- 0.673 -0.328 -0.636 ----- RESID 18 (R): -0.755 ----- 1.347 -1.032 -1.197 0.222 RESID 19 (T): 2.169 ----- -0.916 -0.935 -0.642 0.267 RESID 20 (L): -0.433 ----- -0.324 -0.419 -1.052 -0.616 RESID 21 (N): -1.094 ----- 0.102 -0.356 -0.589 0.219 RESID 22 (A): -0.817 ----- ----- -0.751 -0.733 -0.254 RESID 23 (W): ----- ----- -2.197 -2.039 -0.520 ----- RESID 24 (V): -1.088 ----- 0.790 0.375 -0.835 0.038 RESID 25 (K): -3.033 ----- 0.233 -1.242 -1.531 0.184 RESID 26 (V): ----- ----- -0.107 -1.212 ----- ----- RESID 27 (V): 1.786 ----- 1.241 -0.676 -0.784 -0.116 RESID 28 (E): 1.053 ----- -0.725 -0.618 -0.481 0.663 RESID 29 (E): -2.582 ----- -0.462 0.179 -0.314 -0.022 RESID 30 (K): -4.287 ----- 1.062 1.034 1.480 -0.020 RESID 31 (A): 0.306 ----- -2.640 -1.798 -1.863 0.497 RESID 32 (F): -3.205 ----- 0.229 1.768 -1.287 -0.851 RESID 33 (S): -4.143 ----- -0.873 -1.434 -0.484 -0.451 RESID 34 (P): ----- ----- 0.098 0.442 -0.968 ----- RESID 35 (E): -1.285 ----- -1.362 -0.643 -0.193 -0.333 RESID 36 (V): -2.579 ----- -0.796 -1.540 -1.029 0.235 RESID 37 (I): -0.871 ----- 0.406 0.178 -1.514 -0.090 RESID 38 (P): ----- ----- 1.151 -0.963 -1.944 ----- RESID 39 (M): -0.175 ----- -1.014 0.394 -0.492 -0.509 RESID 40 (F): -0.192 ----- 1.516 -0.470 -1.323 -0.240 RESID 41 (S): -1.351 ----- -0.796 0.558 ----- 0.202 RESID 42 (A): -2.821 ----- 0.070 -0.295 -1.141 0.136 RESID 44 (S): -0.999 ----- 0.635 -0.206 0.260 -0.499 RESID 45 (E): 2.683 ----- 0.845 0.421 -0.781 -0.234 RESID 46 (G): 5.009 ----- 0.391 0.232 ----- 0.606 RESID 47 (A): -4.285 ----- 1.205 0.727 -0.044 -0.029 RESID 48 (T): -6.085 ----- 0.028 0.058 0.182 0.750 RESID 49 (P): ----- ----- -1.649 0.525 -1.895 ----- RESID 50 (Q): -0.835 ----- 1.126 0.537 -0.229 0.387 RESID 51 (D): 0.496 ----- -0.780 0.029 0.124 0.318 RESID 52 (L): 0.470 ----- 0.017 -0.462 -2.306 -0.273 RESID 53 (N): 0.948 ----- 0.622 -0.043 -1.583 0.220 RESID 54 (T): 2.030 ----- 0.312 -0.041 -0.956 0.359 RESID 55 (M): -0.054 ----- 0.753 1.514 0.025 -0.046 RESID 56 (L): 0.513 ----- -0.489 -0.617 -1.288 0.517 RESID 57 (N): -2.114 ----- -1.067 -1.236 -0.485 -0.300 RESID 58 (T): -3.799 ----- -0.754 -1.903 -0.151 -0.263 RESID 59 (V): 5.642 ----- -0.773 2.275 -1.105 -0.127 RESID 60 (G): 2.709 ----- -0.819 -2.310 ----- 0.719 RESID 61 (G): 0.622 ----- -1.435 -0.848 ----- -0.065 RESID 62 (H): -3.908 ----- ----- 0.638 -0.256 0.650 RESID 63 (Q): -4.734 ----- 1.759 0.572 -0.995 0.206 RESID 64 (A): -1.131 ----- 1.843 -0.446 -1.010 0.086 RESID 65 (A): 1.451 ----- 0.062 -0.422 -0.967 0.072 RESID 66 (M): -2.570 ----- 1.090 -2.126 -2.353 -0.178 RESID 67 (Q): 2.139 ----- -0.298 -0.423 -1.447 -0.063 RESID 68 (M): 0.672 ----- 0.570 -1.023 -0.972 -0.195 RESID 69 (L): 3.375 ----- -0.357 0.535 -0.546 -0.130 RESID 70 (K): -0.799 ----- 0.269 -0.741 -1.513 -0.063 RESID 71 (E): 0.900 ----- 0.195 -0.302 -1.190 0.186 RESID 72 (T): 0.587 ----- -0.405 -0.417 -0.638 0.090 RESID 73 (I): 0.094 ----- -0.863 -0.374 -0.850 -0.332 RESID 74 (N): -0.781 ----- 0.918 -0.520 -0.766 -0.447 RESID 75 (E): 1.301 ----- 0.765 -0.274 -0.998 -0.001 RESID 76 (E): 1.590 ----- 0.837 -0.701 -2.299 -0.044 RESID 77 (A): 2.851 ----- -0.297 -0.544 -1.461 0.273 RESID 78 (A): -1.073 ----- 2.079 -0.507 -1.491 -0.237 RESID 79 (E): 1.741 ----- 0.142 -0.725 -1.702 0.093 RESID 80 (W): -0.809 ----- 1.597 0.391 -0.824 -0.349 RESID 81 (D): 1.526 ----- 0.010 -0.149 -0.964 0.012 RESID 82 (R): 1.619 ----- -0.108 0.106 -0.681 0.434 RESID 83 (L): -1.150 ----- -0.808 -1.861 -0.864 -0.218 RESID 84 (H): 2.054 ----- ----- 0.183 -3.255 -0.247 RESID 85 (P): ----- ----- 0.254 -0.011 -1.377 ----- RESID 86 (V): -0.887 ----- -0.039 -1.862 -0.370 -0.174 RESID 87 (H): 1.110 ----- ----- 0.014 -2.306 0.056 RESID 88 (A): -1.279 ----- -0.807 -0.529 -0.182 -0.194 RESID 89 (G): 0.886 ----- -1.558 -0.160 ----- 0.790 RESID 90 (P): ----- ----- 0.823 -0.120 -1.278 ----- RESID 91 (I): 0.742 ----- -0.526 0.814 0.054 0.098 RESID 92 (A): 0.171 ----- -1.792 -1.069 -1.507 -0.633 RESID 93 (P): ----- ----- 0.925 -1.019 -1.238 ----- RESID 94 (G): 8.000 ----- 0.547 0.006 ----- 0.384 RESID 95 (Q): 1.351 ----- 0.422 -0.365 -2.652 -0.093 RESID 96 (M): 1.074 ----- 0.837 -0.325 -1.206 0.038 RESID 97 (R): -2.930 ----- -0.867 -1.603 -1.899 0.055 RESID 98 (E): -2.014 ----- -0.555 -1.356 -0.935 -0.068 RESID 99 (P): ----- ----- 0.757 0.071 ----- ----- RESID 100 (R): 1.318 ----- 0.067 -2.812 -2.525 1.181 RESID 101 (G): 8.644 ----- 0.010 0.443 ----- 2.334 RESID 102 (S): -0.819 ----- 0.717 -1.476 -1.410 0.568 RESID 103 (D): 0.143 ----- 1.946 -0.682 0.188 -0.137 RESID 104 (I): 7.081 ----- -3.799 1.297 -1.710 -0.080 RESID 105 (A): -5.701 ----- -0.324 -1.532 -1.552 -0.650 RESID 106 (G): -4.330 ----- -1.766 -0.822 ----- -0.364 RESID 107 (T): -1.854 ----- 1.432 -1.365 -0.879 0.162 RESID 108 (T): -8.985 ----- 0.191 -1.811 -0.750 -0.474 RESID 109 (S): -3.190 ----- 0.987 -2.926 0.792 -0.722 RESID 110 (T): -0.884 ----- 0.269 -0.894 -0.219 0.633 RESID 111 (L): -0.946 ----- -0.599 -1.432 -1.399 -0.046 RESID 112 (Q): -0.544 ----- 0.999 -0.062 -0.852 -0.543 RESID 113 (E): 1.507 ----- -1.333 -0.530 -0.669 -0.032 RESID 114 (Q): -1.404 ----- -0.540 0.182 -1.964 -0.282 RESID 115 (I): -1.681 ----- 1.374 0.272 -0.483 -0.067 RESID 116 (G): 3.329 ----- 0.413 -0.077 ----- -0.015 RESID 117 (W): 0.645 ----- 0.335 3.332 -2.838 0.458 RESID 118 (M): -1.035 ----- 0.188 0.492 0.851 0.149 RESID 119 (T): -2.429 ----- -1.193 -0.786 -0.020 0.011 RESID 120 (H): 0.715 ----- ----- -0.268 -3.166 -0.561 RESID 121 (N): -0.914 ----- -0.946 -2.607 0.032 -0.240 RESID 123 (P): ----- ----- 1.535 0.394 -0.466 ----- RESID 124 (I): 0.864 ----- 1.520 1.520 -0.797 -0.443 RESID 125 (P): ----- ----- -0.283 0.252 -2.134 ----- RESID 126 (V): -2.065 ----- -0.519 -0.519 -0.717 0.877 RESID 127 (G): -2.351 ----- -0.806 -0.476 ----- -0.779 RESID 128 (E): -0.382 ----- 0.777 -1.161 -1.052 -0.082 RESID 129 (I): 1.432 ----- -1.162 -0.160 -0.532 0.058 RESID 130 (Y): -2.279 ----- 1.151 -4.661 -1.964 -0.476 RESID 131 (K): -2.666 ----- -0.868 0.259 -1.103 0.080 RESID 132 (R): -1.594 ----- 0.421 -0.139 -1.653 -0.339 RESID 133 (W): 3.638 ----- -0.548 -0.893 -0.135 0.287 RESID 134 (I): -0.370 ----- -0.071 -0.830 -0.576 0.439 RESID 135 (I): 1.525 ----- 0.363 0.363 -1.110 0.587 RESID 136 (L): 1.982 ----- 1.816 0.311 -1.105 -0.034 RESID 137 (G): 1.519 ----- -0.603 -0.063 ----- 0.098 RESID 138 (L): 0.760 ----- 0.237 -0.272 -0.527 1.049 RESID 139 (N): 0.268 ----- 0.351 -0.271 -0.002 0.236 RESID 140 (K): -0.918 ----- -0.179 0.179 -0.799 -0.069 RESID 141 (I): 0.905 ----- -0.116 -0.545 -0.908 -0.130 RESID 142 (V): 0.093 ----- 1.103 -0.690 -0.853 0.223 RESID 143 (R): -0.682 ----- -0.250 -0.012 -0.880 -0.674 RESID 144 (M): -0.578 ----- -0.306 -0.538 -1.331 0.067 RESID 145 (Y): -5.595 ----- 1.646 -1.225 0.745 0.118 RESID 146 (S): -1.462 ----- ----- -1.297 -0.664 0.101 RESID 147 (P): ----- ----- 1.497 -0.340 -1.117 ----- RESID 148 (T): 2.720 ----- 0.274 1.479 -2.873 0.159 RESID 149 (S): 2.952 ----- 1.120 -1.928 0.594 -0.068 RESID 150 (I): 8.120 ----- -1.177 -1.321 0.852 -0.341 RESID 151 (L): -0.909 ----- 0.168 -1.038 -0.779 -0.375 RESID 152 (D): 0.701 ----- 0.373 0.307 1.342 -0.816 RESID 153 (I): -0.883 ----- -1.480 -1.280 -1.268 0.066 RESID 154 (R): -2.081 ----- 0.642 -0.270 -1.014 0.241 RESID 155 (Q): 2.743 ----- 1.673 -0.358 -2.813 0.066 RESID 156 (G): 4.168 ----- -1.549 1.591 ----- 1.279 RESID 157 (P): ----- ----- -0.131 0.582 -2.293 ----- RESID 158 (K): 0.060 ----- -0.080 -1.477 -1.513 0.491 RESID 159 (E): 3.946 ----- -0.280 -0.491 0.738 -0.617 RESID 160 (P): ----- ----- 0.492 -0.182 -0.572 ----- RESID 161 (F): 3.500 ----- -0.096 0.154 -1.282 0.235 RESID 162 (R): -1.035 ----- 0.025 0.206 -0.057 0.508 RESID 163 (D): -1.555 ----- 0.151 -0.168 -1.241 -0.853 RESID 164 (Y): 2.583 ----- -1.082 -2.395 -0.756 -0.067 RESID 165 (V): 1.426 ----- -0.220 -1.042 -0.311 0.198 RESID 166 (D): -1.456 ----- 0.011 -0.266 0.173 -0.366 RESID 167 (R): -0.687 ----- 0.554 -0.027 -0.474 -0.085 RESID 168 (F): 4.395 ----- 0.124 0.003 -0.311 0.396 RESID 169 (Y): -3.263 ----- 1.592 0.818 -1.877 -0.232 RESID 170 (K): 1.561 ----- 0.422 0.050 -0.535 -0.158 RESID 171 (T): -0.262 ----- -0.587 -0.314 -0.993 -0.212 RESID 172 (L): 1.056 ----- -0.180 -0.659 -0.368 -0.074 RESID 173 (R): -2.793 ----- 0.104 -0.423 -0.591 -0.082 RESID 174 (A): 2.567 ----- 1.132 0.949 -1.200 0.198 RESID 175 (E): -0.331 ----- ----- 1.002 -1.393 0.483 RESID 176 (Q): ----- ----- 1.448 0.603 -0.052 ----- RESID 177 (A): -3.962 ----- 2.276 1.212 -2.314 -0.191 RESID 178 (S): -0.302 ----- -1.626 -0.550 -1.204 -0.191 RESID 179 (Q): -2.089 ----- ----- -2.149 -0.055 -0.516 RESID 182 (K): ----- ----- -1.634 ----- ----- ----- RESID 183 (N): 0.946 ----- -1.581 -2.544 -0.144 0.083 RESID 184 (A): 2.014 ----- -1.173 -1.712 -0.068 0.426 RESID 185 (A): 1.024 ----- -0.507 -2.438 -0.937 0.364 RESID 186 (T): 1.347 ----- -0.871 -2.080 -0.518 0.132 RESID 187 (E): 1.811 ----- 0.542 0.418 -1.845 0.487 RESID 188 (T): -0.409 ----- 0.808 1.028 -1.587 -0.493 RESID 189 (L): -1.421 ----- -0.578 -0.603 -0.177 -0.114 RESID 190 (L): 0.086 ----- 2.647 -0.431 -0.500 -0.101 RESID 191 (V): 2.216 ----- -1.552 0.107 -0.493 -0.085 RESID 192 (Q): -2.816 ----- 0.484 -0.173 -0.657 -0.628 RESID 193 (N): 0.359 ----- 0.901 -0.720 -2.048 -0.510 RESID 194 (A): 2.370 ----- -1.305 -0.675 -1.727 -0.259 RESID 195 (N): 0.086 ----- -2.317 -0.883 -2.327 0.733 RESID 196 (P): ----- ----- 0.687 -0.067 -0.576 ----- RESID 197 (D): -0.625 ----- 0.928 0.463 -0.412 -0.871 RESID 198 (C): -2.737 ----- 0.248 2.163 -0.490 -0.543 RESID 199 (K): 1.117 ----- -0.523 0.778 -0.848 0.898 RESID 200 (T): -1.596 ----- -0.146 -0.222 -0.291 -0.054 RESID 201 (I): 1.935 ----- 0.165 -0.189 -0.605 -0.384 RESID 202 (L): -1.201 ----- 1.606 -0.615 -0.453 -0.087 RESID 203 (K): 0.022 ----- 1.387 0.970 -1.452 -0.047 RESID 204 (A): -0.477 ----- 1.224 1.198 -1.734 -0.335 RESID 205 (L): -1.430 ----- 0.660 1.830 -1.337 0.136 RESID 206 (G): -2.513 ----- -3.261 -0.223 ----- -1.061 RESID 207 (P): ----- ----- 0.499 -0.924 -1.161 ----- RESID 208 (G): 3.206 ----- 0.588 0.759 ----- 0.578 RESID 209 (A): -1.065 ----- -0.346 -0.447 -0.670 -0.622 RESID 210 (T): -1.854 ----- -0.425 -0.575 0.292 0.409 RESID 211 (L): -1.060 ----- -0.030 -0.849 -1.468 0.085 RESID 212 (E): -1.256 ----- 0.851 0.174 -1.031 -0.220 RESID 213 (E): 0.863 ----- 1.311 -0.235 -0.797 0.127 RESID 214 (M): 1.346 ----- -1.020 0.125 -0.466 0.013 RESID 215 (M): -2.053 ----- 1.565 0.430 -0.270 0.274 RESID 216 (T): 2.199 ----- -0.531 -0.480 -0.492 0.254 RESID 217 (A): -1.428 ----- 0.972 -0.018 -0.552 -0.329 RESID 218 (C): -4.983 ----- 1.660 1.485 -0.447 -0.379 RESID 219 (Q): 1.197 ----- 0.195 0.580 -1.241 0.049 RESID 220 (G): -3.020 ----- 0.726 -0.480 ----- -0.083 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 196 Average Difference: 0.063 +/- 2.528 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 206 Average Difference: -0.063 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 214 Average Difference: 0.332 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 196 Average Difference: 0.917 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 196 Average Difference: 0.001 +/- 0.442 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.210 4.581 RESID 2 (I): C 175.063 175.063 174.696 0.367 RESID 2 (I): CA 60.065 60.065 59.822 0.243 RESID 2 (I): CB 36.867 36.867 41.169 -4.302 RESID 2 (I): H 8.831 8.831 8.042 0.789 RESID 3 (V): N 123.354 123.354 123.567 -0.213 RESID 3 (V): C 173.617 173.617 174.004 -0.387 RESID 3 (V): CA 58.823 58.823 60.662 -1.839 RESID 3 (V): CB 34.329 34.329 36.531 -2.201 RESID 3 (V): H 8.860 8.860 9.038 -0.178 RESID 4 (Q): N 122.481 122.481 121.569 0.912 RESID 4 (Q): C 176.888 176.888 175.469 1.419 RESID 4 (Q): CA 54.550 54.550 54.194 0.356 RESID 4 (Q): CB 29.830 29.830 30.184 -0.354 RESID 4 (Q): H 8.296 8.296 8.455 -0.159 RESID 5 (N): N 124.947 124.947 121.359 3.588 RESID 5 (N): C 177.119 177.119 177.087 0.032 RESID 5 (N): CA 50.735 50.735 53.420 -2.685 RESID 5 (N): CB 38.044 38.044 39.000 -0.956 RESID 5 (N): H 8.826 8.826 8.866 -0.040 RESID 6 (L): N 119.183 119.183 122.714 -3.531 RESID 6 (L): C 178.117 178.117 176.840 1.277 RESID 6 (L): CA 56.988 56.988 57.212 -0.224 RESID 6 (L): CB 40.486 40.486 42.017 -1.531 RESID 6 (L): H 8.105 8.105 8.542 -0.437 RESID 7 (Q): N 116.388 116.388 117.978 -1.590 RESID 7 (Q): C 176.227 176.227 176.283 -0.056 RESID 7 (Q): CA 55.791 55.791 55.510 0.281 RESID 7 (Q): CB 27.704 27.704 28.180 -0.476 RESID 7 (Q): H 7.501 7.501 7.939 -0.438 RESID 8 (G): N 108.183 108.183 107.461 0.722 RESID 8 (G): C 174.173 174.173 174.125 0.048 RESID 8 (G): CA 45.064 45.064 45.110 -0.046 RESID 8 (G): H 8.026 8.026 7.568 0.458 RESID 9 (Q): N 120.487 120.487 119.343 1.144 RESID 9 (Q): C 175.131 175.131 175.630 -0.499 RESID 9 (Q): CA 53.886 53.886 54.837 -0.950 RESID 9 (Q): CB 28.735 28.735 29.188 -0.453 RESID 9 (Q): H 7.851 7.851 8.110 -0.259 RESID 10 (M): N 121.210 121.210 122.660 -1.450 RESID 10 (M): C 175.932 175.932 176.566 -0.634 RESID 10 (M): CA 53.785 53.785 54.018 -0.233 RESID 10 (M): CB 30.347 30.347 31.125 -0.778 RESID 10 (M): H 8.400 8.400 8.591 -0.191 RESID 11 (V): N 120.416 120.416 116.936 3.480 RESID 11 (V): C 174.205 174.205 174.214 -0.009 RESID 11 (V): CA 59.235 59.235 58.253 0.982 RESID 11 (V): CB 34.596 34.596 34.795 -0.199 RESID 11 (V): H 9.040 9.040 9.010 0.030 RESID 12 (H): N 121.909 121.909 119.152 2.757 RESID 12 (H): CA 56.870 56.870 54.147 2.723 RESID 12 (H): CB 31.668 31.668 30.300 1.368 RESID 12 (H): H 8.642 8.642 8.050 0.592 RESID 13 (Q): N 126.082 126.082 123.897 2.185 RESID 13 (Q): C 173.720 173.720 174.653 -0.933 RESID 13 (Q): CA 53.626 53.626 54.111 -0.485 RESID 13 (Q): CB 31.475 31.475 30.180 1.295 RESID 13 (Q): H 7.896 7.896 8.205 -0.309 RESID 14 (A): N 125.781 125.781 127.525 -1.744 RESID 14 (A): C 178.131 178.131 177.617 0.514 RESID 14 (A): CA 51.739 51.739 52.263 -0.524 RESID 14 (A): CB 18.009 18.009 19.652 -1.643 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.279 0.598 RESID 15 (I): C 174.650 174.650 175.531 -0.881 RESID 15 (I): CA 61.603 61.603 61.680 -0.077 RESID 15 (I): CB 37.613 37.613 38.896 -1.283 RESID 15 (I): H 8.202 8.202 8.518 -0.316 RESID 16 (S): N 123.697 123.697 124.753 -1.056 RESID 16 (S): C 174.298 174.298 174.046 0.252 RESID 16 (S): CA 55.836 55.836 56.932 -1.096 RESID 16 (S): CB 63.057 63.057 62.882 0.175 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.268 0.559 RESID 17 (P): CA 64.869 64.869 65.316 -0.447 RESID 17 (P): CB 31.142 31.142 31.942 -0.800 RESID 18 (R): N 116.504 116.504 116.941 -0.437 RESID 18 (R): C 179.351 179.351 178.713 0.638 RESID 18 (R): CA 58.833 58.833 59.081 -0.248 RESID 18 (R): CB 28.926 28.926 29.143 -0.217 RESID 18 (R): H 7.897 7.897 8.662 -0.765 RESID 19 (T): N 119.908 119.908 118.281 1.627 RESID 19 (T): C 175.817 175.817 176.473 -0.656 RESID 19 (T): CA 65.762 65.762 66.882 -1.120 RESID 19 (T): CB 67.762 67.762 68.414 -0.652 RESID 19 (T): H 7.618 7.618 7.326 0.292 RESID 20 (L): N 121.346 121.346 123.093 -1.747 RESID 20 (L): C 178.591 178.591 178.348 0.243 RESID 20 (L): CA 57.830 57.830 58.330 -0.500 RESID 20 (L): CB 40.426 40.426 41.814 -1.388 RESID 20 (L): H 7.956 7.956 8.510 -0.554 RESID 21 (N): N 116.331 116.331 117.643 -1.312 RESID 21 (N): C 177.526 177.526 177.654 -0.128 RESID 21 (N): CA 55.679 55.679 55.957 -0.278 RESID 21 (N): CB 37.657 37.657 38.158 -0.501 RESID 21 (N): H 8.517 8.517 8.348 0.169 RESID 22 (A): N 122.526 122.526 123.416 -0.890 RESID 22 (A): CA 54.428 54.428 55.198 -0.770 RESID 22 (A): CB 17.409 17.409 18.142 -0.733 RESID 22 (A): H 7.702 7.702 7.954 -0.252 RESID 23 (W): C 175.906 175.906 177.991 -2.085 RESID 23 (W): CA 58.122 58.122 59.951 -1.829 RESID 23 (W): CB 29.341 29.341 30.007 -0.666 RESID 24 (V): N 118.480 118.480 119.950 -1.470 RESID 24 (V): C 178.306 178.306 177.532 0.774 RESID 24 (V): CA 66.097 66.097 64.713 1.384 RESID 24 (V): CB 30.675 30.675 31.289 -0.614 RESID 24 (V): H 8.221 8.221 8.173 0.048 RESID 25 (K): N 118.035 118.035 120.679 -2.644 RESID 25 (K): C 178.704 178.704 178.698 0.006 RESID 25 (K): CA 58.386 58.386 59.309 -0.923 RESID 25 (K): CB 30.792 30.792 32.360 -1.568 RESID 25 (K): H 7.698 7.698 7.572 0.126 RESID 26 (V): C 177.469 177.469 178.045 -0.576 RESID 26 (V): CA 65.601 65.601 66.722 -1.121 RESID 27 (V): N 120.533 120.533 119.152 1.381 RESID 27 (V): C 179.017 179.017 178.093 0.924 RESID 27 (V): CA 65.302 65.302 66.142 -0.840 RESID 27 (V): CB 29.846 29.846 30.733 -0.886 RESID 27 (V): H 7.246 7.246 7.421 -0.175 RESID 28 (E): N 119.999 119.999 118.774 1.225 RESID 28 (E): C 178.548 178.548 179.331 -0.783 RESID 28 (E): CA 58.829 58.829 59.228 -0.399 RESID 28 (E): CB 28.996 28.996 29.432 -0.436 RESID 28 (E): H 8.163 8.163 7.563 0.600 RESID 29 (E): N 116.358 116.358 118.690 -2.332 RESID 29 (E): C 178.425 178.425 178.543 -0.118 RESID 29 (E): CA 58.042 58.042 58.000 0.042 RESID 29 (E): CB 29.953 29.953 30.169 -0.217 RESID 29 (E): H 8.002 8.002 8.041 -0.039 RESID 30 (K): N 115.943 115.943 120.040 -4.097 RESID 30 (K): C 176.723 176.723 176.014 0.709 RESID 30 (K): CA 54.979 54.979 53.891 1.089 RESID 30 (K): CB 31.428 31.428 30.238 1.190 RESID 30 (K): H 8.310 8.310 8.285 0.025 RESID 31 (A): N 123.665 123.665 123.373 0.292 RESID 31 (A): C 174.015 174.015 176.711 -2.696 RESID 31 (A): CA 52.642 52.642 54.444 -1.802 RESID 31 (A): CB 16.588 16.588 18.500 -1.912 RESID 31 (A): H 7.781 7.781 7.280 0.501 RESID 32 (F): N 113.862 113.862 116.933 -3.071 RESID 32 (F): C 174.661 174.661 174.561 0.100 RESID 32 (F): CA 57.609 57.609 56.061 1.548 RESID 32 (F): CB 36.578 36.578 38.146 -1.568 RESID 32 (F): H 7.179 7.179 8.112 -0.933 RESID 33 (S): N 114.864 114.864 117.352 -2.488 RESID 33 (S): C 173.330 173.330 174.731 -1.401 RESID 33 (S): CA 56.575 56.575 56.132 0.443 RESID 33 (S): CB 62.710 62.710 64.360 -1.650 RESID 33 (S): H 7.105 7.105 7.540 -0.435 RESID 34 (P): C 178.587 178.587 178.030 0.557 RESID 34 (P): CA 65.758 65.758 65.145 0.613 RESID 34 (P): CB 30.853 30.853 31.696 -0.843 RESID 35 (E): N 116.240 116.240 117.725 -1.485 RESID 35 (E): C 177.344 177.344 178.666 -1.322 RESID 35 (E): CA 58.325 58.325 58.819 -0.494 RESID 35 (E): CB 28.896 28.896 29.030 -0.135 RESID 35 (E): H 8.506 8.506 7.830 0.676 RESID 36 (V): N 117.206 117.206 119.892 -2.686 RESID 36 (V): C 176.812 176.812 177.749 -0.937 RESID 36 (V): CA 64.643 64.643 66.109 -1.466 RESID 36 (V): CB 30.708 30.708 31.704 -0.996 RESID 36 (V): H 8.179 8.179 7.965 0.214 RESID 37 (I): N 119.576 119.576 120.449 -0.873 RESID 37 (I): C 175.364 175.364 174.952 0.412 RESID 37 (I): CA 67.294 67.294 67.123 0.171 RESID 37 (I): CB 34.031 34.031 35.553 -1.522 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.063 1.145 RESID 38 (P): CA 64.991 64.991 65.958 -0.967 RESID 38 (P): CB 29.647 29.647 31.588 -1.941 RESID 39 (M): N 116.413 116.413 116.596 -0.183 RESID 39 (M): C 177.328 177.328 178.338 -1.010 RESID 39 (M): CA 57.774 57.774 57.515 0.259 RESID 39 (M): CB 31.107 31.107 31.675 -0.568 RESID 39 (M): H 7.024 7.024 7.530 -0.506 RESID 40 (F): N 120.989 120.989 120.982 0.007 RESID 40 (F): C 178.739 178.739 177.082 1.657 RESID 40 (F): CA 61.458 61.458 61.628 -0.170 RESID 40 (F): CB 37.571 37.571 38.748 -1.177 RESID 40 (F): H 8.736 8.736 8.950 -0.214 RESID 41 (S): N 114.834 114.834 115.543 -0.709 RESID 41 (S): C 175.784 175.784 176.293 -0.509 RESID 41 (S): CA 61.979 61.979 61.301 0.678 RESID 41 (S): H 8.329 8.329 8.092 0.237 RESID 42 (A): N 122.458 122.458 124.195 -1.737 RESID 42 (A): C 180.324 180.324 180.082 0.242 RESID 42 (A): CA 54.372 54.372 54.567 -0.195 RESID 42 (A): CB 17.418 17.418 18.784 -1.366 RESID 42 (A): H 7.710 7.710 7.513 0.197 RESID 44 (S): N 109.668 109.668 110.192 -0.524 RESID 44 (S): C 174.789 174.789 173.792 0.997 RESID 44 (S): CA 57.032 57.032 57.763 -0.731 RESID 44 (S): CB 62.801 62.801 62.910 -0.109 RESID 44 (S): H 7.079 7.079 7.300 -0.221 RESID 45 (E): N 125.622 125.622 122.549 3.073 RESID 45 (E): C 178.227 178.227 177.107 1.120 RESID 45 (E): CA 57.752 57.752 57.706 0.046 RESID 45 (E): CB 28.288 28.288 29.806 -1.518 RESID 45 (E): H 7.015 7.015 7.023 -0.008 RESID 46 (G): N 115.828 115.828 111.757 4.071 RESID 46 (G): C 174.318 174.318 174.044 0.274 RESID 46 (G): CA 45.438 45.438 45.004 0.434 RESID 46 (G): H 9.212 9.212 8.443 0.769 RESID 47 (A): N 120.284 120.284 124.599 -4.315 RESID 47 (A): C 178.457 178.457 177.254 1.203 RESID 47 (A): CA 52.699 52.699 51.990 0.709 RESID 47 (A): CB 19.291 19.291 19.333 -0.042 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.830 -6.381 RESID 48 (T): C 174.625 174.625 174.516 0.109 RESID 48 (T): CA 59.499 59.499 59.647 -0.148 RESID 48 (T): CB 68.913 68.913 68.657 0.256 RESID 48 (T): H 8.718 8.718 8.060 0.658 RESID 49 (P): C 176.943 176.943 178.461 -1.518 RESID 49 (P): CA 66.751 66.751 66.283 0.468 RESID 49 (P): CB 29.736 29.736 31.552 -1.816 RESID 50 (Q): N 116.424 116.424 117.436 -1.012 RESID 50 (Q): C 178.919 178.919 177.736 1.183 RESID 50 (Q): CA 59.693 59.693 59.020 0.673 RESID 50 (Q): CB 28.084 28.084 28.001 0.083 RESID 50 (Q): H 8.342 8.342 7.951 0.391 RESID 51 (D): N 120.826 120.826 120.598 0.228 RESID 51 (D): C 178.224 178.224 179.062 -0.838 RESID 51 (D): CA 57.228 57.228 57.272 -0.043 RESID 51 (D): CB 40.617 40.617 40.411 0.206 RESID 51 (D): H 7.919 7.919 7.635 0.284 RESID 52 (L): N 120.317 120.317 119.707 0.610 RESID 52 (L): C 178.982 178.982 178.832 0.150 RESID 52 (L): CA 57.690 57.690 58.096 -0.406 RESID 52 (L): CB 39.442 39.442 41.693 -2.251 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.413 0.750 RESID 53 (N): C 178.149 178.149 177.421 0.728 RESID 53 (N): CA 56.040 56.040 56.623 -0.583 RESID 53 (N): CB 36.716 36.716 38.904 -2.188 RESID 53 (N): H 8.595 8.595 8.394 0.201 RESID 54 (T): N 120.183 120.183 118.092 2.091 RESID 54 (T): C 177.093 177.093 176.557 0.536 RESID 54 (T): CA 66.747 66.747 66.854 -0.107 RESID 54 (T): CB 67.605 67.605 68.631 -1.026 RESID 54 (T): H 8.362 8.362 8.063 0.299 RESID 55 (M): N 120.374 120.374 119.307 1.067 RESID 55 (M): C 179.477 179.477 178.878 0.599 RESID 55 (M): CA 59.922 59.922 58.030 1.892 RESID 55 (M): CB 32.091 32.091 31.777 0.314 RESID 55 (M): H 7.905 7.905 7.891 0.014 RESID 56 (L): N 121.034 121.034 119.849 1.185 RESID 56 (L): C 178.977 178.977 179.600 -0.623 RESID 56 (L): CA 57.690 57.690 57.445 0.245 RESID 56 (L): CB 40.223 40.223 41.439 -1.216 RESID 56 (L): H 8.525 8.525 8.042 0.483 RESID 57 (N): N 116.447 116.447 117.755 -1.308 RESID 57 (N): C 177.102 177.102 177.870 -0.768 RESID 57 (N): CA 54.773 54.773 55.960 -1.187 RESID 57 (N): CB 37.490 37.490 38.347 -0.857 RESID 57 (N): H 8.375 8.375 8.608 -0.233 RESID 58 (T): N 111.724 111.724 115.384 -3.660 RESID 58 (T): C 174.958 174.958 175.764 -0.806 RESID 58 (T): CA 63.653 63.653 65.784 -2.131 RESID 58 (T): CB 68.986 68.986 69.294 -0.308 RESID 58 (T): H 7.483 7.483 7.775 -0.292 RESID 59 (V): N 120.153 120.153 115.296 4.857 RESID 59 (V): C 175.994 175.994 176.536 -0.542 RESID 59 (V): CA 62.564 62.564 60.473 2.091 RESID 59 (V): CB 30.523 30.523 30.975 -0.452 RESID 59 (V): H 7.307 7.307 7.596 -0.289 RESID 60 (G): N 113.309 113.309 111.018 2.291 RESID 60 (G): C 174.472 174.472 175.207 -0.735 RESID 60 (G): CA 44.892 44.892 47.279 -2.386 RESID 60 (G): H 8.197 8.197 7.483 0.714 RESID 61 (G): N 108.981 108.981 107.931 1.050 RESID 61 (G): C 173.931 173.931 175.331 -1.400 RESID 61 (G): CA 44.938 44.938 45.844 -0.906 RESID 61 (G): H 8.205 8.205 8.250 -0.045 RESID 62 (H): N 119.423 119.423 123.156 -3.733 RESID 62 (H): CA 55.375 55.375 55.548 -0.173 RESID 62 (H): CB 28.338 28.338 27.842 0.496 RESID 62 (H): H 8.249 8.249 7.598 0.651 RESID 63 (Q): N 120.112 120.112 124.399 -4.287 RESID 63 (Q): C 178.619 178.619 176.986 1.633 RESID 63 (Q): CA 60.016 60.016 59.250 0.766 RESID 63 (Q): CB 27.470 27.470 28.612 -1.142 RESID 63 (Q): H 8.312 8.312 7.971 0.341 RESID 64 (A): N 122.070 122.070 123.507 -1.437 RESID 64 (A): C 180.645 180.645 179.120 1.525 RESID 64 (A): CA 54.363 54.363 54.580 -0.217 RESID 64 (A): CB 16.830 16.830 18.027 -1.197 RESID 64 (A): H 8.646 8.646 8.467 0.179 RESID 65 (A): N 122.101 122.101 120.550 1.551 RESID 65 (A): C 179.165 179.165 178.951 0.214 RESID 65 (A): CA 54.323 54.323 54.837 -0.514 RESID 65 (A): CB 17.403 17.403 18.397 -0.994 RESID 65 (A): H 7.938 7.938 8.017 -0.079 RESID 66 (M): N 115.922 115.922 118.993 -3.071 RESID 66 (M): C 179.437 179.437 178.076 1.361 RESID 66 (M): CA 56.210 56.210 59.034 -2.824 RESID 66 (M): CB 29.680 29.680 32.593 -2.913 RESID 66 (M): H 8.328 8.328 8.525 -0.197 RESID 67 (Q): N 120.598 120.598 119.623 0.975 RESID 67 (Q): C 178.374 178.374 178.465 -0.091 RESID 67 (Q): CA 58.420 58.420 59.170 -0.750 RESID 67 (Q): CB 26.882 26.882 28.685 -1.803 RESID 67 (Q): H 8.174 8.174 8.171 0.003 RESID 68 (M): N 119.693 119.693 118.236 1.457 RESID 68 (M): C 179.669 179.669 179.053 0.616 RESID 68 (M): CA 58.406 58.406 57.544 0.862 RESID 68 (M): CB 31.717 31.717 32.024 -0.307 RESID 68 (M): H 7.557 7.557 7.765 -0.208 RESID 69 (L): N 123.248 123.248 120.036 3.212 RESID 69 (L): C 178.454 178.454 178.944 -0.490 RESID 69 (L): CA 58.521 58.521 58.036 0.485 RESID 69 (L): CB 40.712 40.712 41.169 -0.457 RESID 69 (L): H 8.287 8.287 8.505 -0.218 RESID 70 (K): N 119.528 119.528 120.425 -0.897 RESID 70 (K): C 178.891 178.891 178.701 0.190 RESID 70 (K): CA 59.369 59.369 60.355 -0.986 RESID 70 (K): CB 30.800 30.800 32.318 -1.518 RESID 70 (K): H 8.306 8.306 8.400 -0.094 RESID 71 (E): N 119.059 119.059 117.959 1.100 RESID 71 (E): C 179.464 179.464 179.332 0.132 RESID 71 (E): CA 59.103 59.103 59.388 -0.285 RESID 71 (E): CB 28.395 28.395 29.557 -1.162 RESID 71 (E): H 8.163 8.163 7.964 0.199 RESID 72 (T): N 117.976 117.976 117.103 0.873 RESID 72 (T): C 175.916 175.916 176.295 -0.379 RESID 72 (T): CA 66.907 66.907 66.995 -0.088 RESID 72 (T): CB 68.163 68.163 68.475 -0.312 RESID 72 (T): H 7.794 7.794 7.756 0.038 RESID 73 (I): N 122.293 122.293 121.514 0.779 RESID 73 (I): C 176.844 176.844 177.469 -0.625 RESID 73 (I): CA 65.347 65.347 64.974 0.373 RESID 73 (I): CB 37.020 37.020 37.922 -0.902 RESID 73 (I): H 8.260 8.260 8.533 -0.273 RESID 74 (N): N 116.956 116.956 117.736 -0.780 RESID 74 (N): C 178.642 178.642 177.521 1.121 RESID 74 (N): CA 55.588 55.588 56.534 -0.946 RESID 74 (N): CB 37.023 37.023 38.434 -1.411 RESID 74 (N): H 8.165 8.165 8.511 -0.346 RESID 75 (E): N 122.128 122.128 120.136 1.992 RESID 75 (E): C 179.549 179.549 178.909 0.640 RESID 75 (E): CA 58.896 58.896 59.195 -0.299 RESID 75 (E): CB 28.408 28.408 29.294 -0.886 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 119.289 1.568 RESID 76 (E): C 179.419 179.419 178.552 0.867 RESID 76 (E): CA 57.647 57.647 58.368 -0.721 RESID 76 (E): CB 26.078 26.078 28.395 -2.317 RESID 76 (E): H 8.090 8.090 8.126 -0.036 RESID 77 (A): N 124.318 124.318 121.285 3.033 RESID 77 (A): C 178.886 178.886 179.572 -0.686 RESID 77 (A): CA 54.437 54.437 54.859 -0.423 RESID 77 (A): CB 16.640 16.640 17.976 -1.336 RESID 77 (A): H 8.246 8.246 7.930 0.316 RESID 78 (A): N 119.667 119.667 120.464 -0.797 RESID 78 (A): C 181.374 181.374 179.226 2.148 RESID 78 (A): CA 54.261 54.261 55.042 -0.781 RESID 78 (A): CB 16.777 16.777 18.203 -1.426 RESID 78 (A): H 7.439 7.439 7.684 -0.245 RESID 79 (E): N 121.472 121.472 119.722 1.750 RESID 79 (E): C 178.435 178.435 178.288 0.147 RESID 79 (E): CA 58.099 58.099 58.838 -0.739 RESID 79 (E): CB 28.086 28.086 29.793 -1.706 RESID 79 (E): H 7.696 7.696 7.595 0.101 RESID 80 (W): N 121.572 121.572 121.954 -0.382 RESID 80 (W): C 179.617 179.617 178.086 1.531 RESID 80 (W): CA 61.361 61.361 60.609 0.752 RESID 80 (W): CB 28.839 28.839 29.588 -0.749 RESID 80 (W): H 8.413 8.413 8.686 -0.273 RESID 81 (D): N 120.002 120.002 119.022 0.980 RESID 81 (D): C 178.558 178.558 178.409 0.149 RESID 81 (D): CA 57.136 57.136 56.896 0.240 RESID 81 (D): CB 38.951 38.951 40.431 -1.480 RESID 81 (D): H 8.161 8.161 8.120 0.041 RESID 82 (R): N 121.010 121.010 118.494 2.516 RESID 82 (R): C 178.218 178.218 178.522 -0.304 RESID 82 (R): CA 58.773 58.773 58.601 0.172 RESID 82 (R): CB 29.605 29.605 30.273 -0.668 RESID 82 (R): H 7.766 7.766 7.397 0.369 RESID 83 (L): N 117.107 117.107 117.366 -0.259 RESID 83 (L): C 176.303 176.303 176.793 -0.490 RESID 83 (L): CA 54.728 54.728 56.468 -1.740 RESID 83 (L): CB 41.570 41.570 42.502 -0.932 RESID 83 (L): H 7.525 7.525 7.748 -0.223 RESID 84 (H): N 117.358 117.358 115.428 1.930 RESID 84 (H): CA 52.667 52.667 52.618 0.049 RESID 84 (H): CB 26.492 26.492 28.626 -2.134 RESID 84 (H): H 7.603 7.603 7.858 -0.255 RESID 85 (P): C 177.121 177.121 176.673 0.448 RESID 85 (P): CA 62.693 62.693 62.501 0.192 RESID 85 (P): CB 30.970 30.970 32.288 -1.318 RESID 86 (V): N 121.059 121.059 123.287 -2.228 RESID 86 (V): C 176.303 176.303 175.548 0.755 RESID 86 (V): CA 61.702 61.702 63.215 -1.513 RESID 86 (V): CB 31.957 31.957 32.292 -0.335 RESID 86 (V): H 8.126 8.126 8.285 -0.159 RESID 87 (H): N 125.415 125.415 125.831 -0.416 RESID 87 (H): CA 55.425 55.425 55.134 0.291 RESID 87 (H): CB 29.192 29.192 30.672 -1.480 RESID 87 (H): H 8.746 8.746 8.531 0.215 RESID 88 (A): N 127.648 127.648 128.412 -0.764 RESID 88 (A): C 177.480 177.480 177.879 -0.399 RESID 88 (A): CA 51.855 51.855 52.558 -0.703 RESID 88 (A): CB 18.400 18.400 19.505 -1.105 RESID 88 (A): H 8.377 8.377 8.460 -0.083 RESID 89 (G): N 109.302 109.302 109.336 -0.034 RESID 89 (G): C 171.236 171.236 172.931 -1.695 RESID 89 (G): CA 43.948 43.948 44.038 -0.089 RESID 89 (G): H 7.929 7.929 8.251 -0.322 RESID 90 (P): C 176.953 176.953 176.357 0.596 RESID 90 (P): CA 62.511 62.511 62.451 0.060 RESID 90 (P): CB 31.228 31.228 32.425 -1.197 RESID 91 (I): N 122.181 122.181 122.087 0.094 RESID 91 (I): C 175.776 175.776 176.110 -0.334 RESID 91 (I): CA 59.711 59.711 59.754 -0.043 RESID 91 (I): CB 37.679 37.679 37.886 -0.207 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.572 0.174 RESID 92 (A): C 175.049 175.049 176.947 -1.898 RESID 92 (A): CA 50.054 50.054 50.915 -0.861 RESID 92 (A): CB 17.059 17.059 18.507 -1.448 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.175 0.990 RESID 93 (P): CA 63.580 63.580 64.473 -0.893 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.717 8.558 RESID 94 (G): C 174.269 174.269 173.881 0.388 RESID 94 (G): CA 44.895 44.895 44.939 -0.044 RESID 94 (G): H 8.610 8.610 8.147 0.463 RESID 95 (Q): N 120.052 120.052 118.503 1.549 RESID 95 (Q): C 175.195 175.195 175.152 0.043 RESID 95 (Q): CA 54.175 54.175 54.236 -0.062 RESID 95 (Q): CB 28.925 28.925 31.254 -2.329 RESID 95 (Q): H 7.785 7.785 7.895 -0.110 RESID 96 (M): N 121.572 121.572 120.482 1.090 RESID 96 (M): C 176.072 176.072 175.419 0.653 RESID 96 (M): CA 54.297 54.297 53.950 0.347 RESID 96 (M): CB 33.491 33.491 34.932 -1.441 RESID 96 (M): H 8.414 8.414 8.388 0.026 RESID 97 (R): N 123.907 123.907 125.911 -2.004 RESID 97 (R): C 174.875 174.875 175.525 -0.650 RESID 97 (R): CA 54.851 54.851 56.390 -1.539 RESID 97 (R): CB 29.102 29.102 30.752 -1.650 RESID 97 (R): H 8.664 8.664 8.472 0.192 RESID 98 (E): N 123.482 123.482 124.074 -0.592 RESID 98 (E): C 174.698 174.698 175.770 -1.072 RESID 98 (E): CA 53.830 53.830 55.257 -1.427 RESID 98 (E): CB 28.870 28.870 29.782 -0.912 RESID 98 (E): H 8.642 8.642 8.847 -0.205 RESID 99 (P): C 177.311 177.311 176.125 1.186 RESID 99 (P): CA 62.255 62.255 61.970 0.285 RESID 100 (R): N 122.208 122.208 121.409 0.799 RESID 100 (R): C 178.541 178.541 178.275 0.266 RESID 100 (R): CA 52.801 52.801 54.923 -2.122 RESID 100 (R): CB 29.642 29.642 32.660 -3.018 RESID 100 (R): H 9.697 9.697 8.625 1.072 RESID 101 (G): N 117.170 117.170 108.727 8.443 RESID 101 (G): C 176.082 176.082 176.035 0.047 RESID 101 (G): CA 48.020 48.020 47.505 0.515 RESID 101 (G): H 11.573 11.573 9.294 2.279 RESID 102 (S): N 115.094 115.094 115.583 -0.489 RESID 102 (S): C 176.937 176.937 175.906 1.031 RESID 102 (S): CA 60.434 60.434 61.263 -0.829 RESID 102 (S): CB 61.273 61.273 62.201 -0.928 RESID 102 (S): H 9.196 9.196 8.418 0.778 RESID 103 (D): N 123.328 123.328 123.740 -0.412 RESID 103 (D): C 179.792 179.792 178.099 1.693 RESID 103 (D): CA 56.436 56.436 57.095 -0.659 RESID 103 (D): CB 40.620 40.620 40.375 0.245 RESID 103 (D): H 7.310 7.310 7.335 -0.025 RESID 104 (I): N 126.102 126.102 119.010 7.092 RESID 104 (I): C 172.720 172.720 176.504 -3.784 RESID 104 (I): CA 65.307 65.307 63.990 1.317 RESID 104 (I): CB 35.733 35.733 37.415 -1.682 RESID 104 (I): H 7.372 7.372 7.427 -0.055 RESID 105 (A): N 112.554 112.554 118.242 -5.688 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.624 -1.524 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.904 6.904 7.537 -0.633 RESID 106 (G): N 102.538 102.538 106.745 -4.207 RESID 106 (G): C 173.806 173.806 175.458 -1.652 RESID 106 (G): CA 44.927 44.927 45.832 -0.905 RESID 106 (G): H 6.898 6.898 7.335 -0.437 RESID 107 (T): N 113.544 113.544 115.407 -1.863 RESID 107 (T): C 177.016 177.016 175.823 1.193 RESID 107 (T): CA 63.516 63.516 65.192 -1.676 RESID 107 (T): CB 68.163 68.163 68.883 -0.720 RESID 107 (T): H 8.163 8.163 7.834 0.329 RESID 108 (T): N 106.573 106.573 111.856 -5.283 RESID 108 (T): C 173.268 173.268 174.095 -0.827 RESID 108 (T): CA 60.605 60.605 61.589 -0.984 RESID 108 (T): CB 68.841 68.841 69.846 -1.005 RESID 108 (T): H 7.075 7.075 7.623 -0.548 RESID 109 (S): N 112.536 112.536 117.207 -4.671 RESID 109 (S): C 174.094 174.094 173.502 0.592 RESID 109 (S): CA 53.701 53.701 56.800 -3.099 RESID 109 (S): CB 65.895 65.895 65.106 0.789 RESID 109 (S): H 7.060 7.060 7.791 -0.731 RESID 110 (T): N 113.004 113.004 114.789 -1.785 RESID 110 (T): C 175.876 175.876 175.506 0.370 RESID 110 (T): CA 59.162 59.162 60.556 -1.394 RESID 110 (T): CB 70.769 70.769 70.198 0.571 RESID 110 (T): H 8.787 8.787 8.590 0.197 RESID 111 (L): N 122.967 122.967 123.203 -0.236 RESID 111 (L): C 178.174 178.174 178.251 -0.077 RESID 111 (L): CA 56.860 56.860 57.998 -1.139 RESID 111 (L): CB 39.984 39.984 41.215 -1.231 RESID 111 (L): H 8.741 8.741 8.521 0.220 RESID 112 (Q): N 116.024 116.024 116.661 -0.637 RESID 112 (Q): C 179.694 179.694 178.798 0.896 RESID 112 (Q): CA 59.104 59.104 59.158 -0.054 RESID 112 (Q): CB 26.831 26.831 27.739 -0.908 RESID 112 (Q): H 8.081 8.081 8.700 -0.619 RESID 113 (E): N 121.141 121.141 119.705 1.436 RESID 113 (E): C 177.759 177.759 179.034 -1.275 RESID 113 (E): CA 58.358 58.358 59.319 -0.961 RESID 113 (E): CB 28.283 28.283 29.053 -0.770 RESID 113 (E): H 7.593 7.593 7.690 -0.097 RESID 114 (Q): N 118.198 118.198 119.391 -1.193 RESID 114 (Q): C 178.242 178.242 178.645 -0.403 RESID 114 (Q): CA 59.583 59.583 59.476 0.107 RESID 114 (Q): CB 26.944 26.944 28.943 -1.999 RESID 114 (Q): H 7.933 7.933 8.165 -0.232 RESID 115 (I): N 118.448 118.448 120.048 -1.600 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.155 65.155 64.958 0.197 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.644 -0.076 RESID 116 (G): N 111.302 111.302 108.230 3.072 RESID 116 (G): C 176.050 176.050 175.593 0.457 RESID 116 (G): CA 46.771 46.771 46.821 -0.050 RESID 116 (G): H 8.091 8.091 8.121 -0.030 RESID 117 (W): N 121.876 121.876 121.048 0.828 RESID 117 (W): C 178.942 178.942 178.206 0.736 RESID 117 (W): CA 61.621 61.621 58.731 2.890 RESID 117 (W): CB 26.857 26.857 29.494 -2.637 RESID 117 (W): H 8.199 8.199 7.823 0.376 RESID 118 (M): N 116.528 116.528 118.026 -1.498 RESID 118 (M): C 177.384 177.384 177.462 -0.078 RESID 118 (M): CA 59.275 59.275 57.739 1.536 RESID 118 (M): CB 33.959 33.959 32.400 1.559 RESID 118 (M): H 8.442 8.442 8.290 0.152 RESID 119 (T): N 105.036 105.036 113.234 -8.198 RESID 119 (T): C 173.698 173.698 174.630 -0.932 RESID 119 (T): CA 60.667 60.667 61.235 -0.568 RESID 119 (T): CB 69.513 69.513 69.202 0.311 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 121.543 2.285 RESID 120 (H): CA 56.865 56.865 56.935 -0.070 RESID 120 (H): CB 28.064 28.064 31.045 -2.981 RESID 120 (H): H 7.160 7.160 7.754 -0.594 RESID 121 (N): N 119.862 119.862 120.495 -0.633 RESID 121 (N): C 172.676 172.676 173.907 -1.231 RESID 121 (N): CA 48.832 48.832 51.178 -2.346 RESID 121 (N): CB 39.097 39.097 38.429 0.667 RESID 121 (N): H 7.310 7.310 7.608 -0.298 RESID 123 (P): C 177.534 177.534 176.310 1.224 RESID 123 (P): CA 63.741 63.741 63.291 0.450 RESID 123 (P): CB 31.775 31.775 32.226 -0.451 RESID 124 (I): N 122.925 122.925 122.236 0.689 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.186 0.544 RESID 124 (I): CB 37.233 37.233 38.379 -1.146 RESID 124 (I): H 8.174 8.174 8.563 -0.389 RESID 125 (P): C 176.868 176.868 177.397 -0.529 RESID 125 (P): CA 62.385 62.385 62.012 0.373 RESID 125 (P): CB 27.782 27.782 29.787 -2.005 RESID 126 (V): N 116.272 116.272 118.851 -2.579 RESID 126 (V): C 176.584 176.584 177.228 -0.644 RESID 126 (V): CA 65.369 65.369 65.795 -0.426 RESID 126 (V): CB 29.835 29.835 30.754 -0.919 RESID 126 (V): H 8.968 8.968 8.030 0.938 RESID 127 (G): N 106.453 106.453 108.343 -1.890 RESID 127 (G): C 174.703 174.703 175.793 -1.090 RESID 127 (G): CA 46.759 46.759 47.272 -0.513 RESID 127 (G): H 7.649 7.649 8.561 -0.912 RESID 128 (E): N 121.659 121.659 121.883 -0.224 RESID 128 (E): C 179.564 179.564 178.796 0.768 RESID 128 (E): CA 57.803 57.803 59.181 -1.377 RESID 128 (E): CB 28.427 28.427 29.411 -0.984 RESID 128 (E): H 7.491 7.491 7.469 0.022 RESID 129 (I): N 121.519 121.519 119.957 1.562 RESID 129 (I): C 176.160 176.160 177.534 -1.374 RESID 129 (I): CA 64.796 64.796 63.306 1.490 RESID 129 (I): CB 37.048 37.048 36.474 0.574 RESID 129 (I): H 7.994 7.994 8.050 -0.056 RESID 130 (Y): N 117.160 117.160 120.089 -2.929 RESID 130 (Y): C 178.253 178.253 177.349 0.904 RESID 130 (Y): CA 55.169 55.169 60.257 -5.088 RESID 130 (Y): CB 35.832 35.832 37.784 -1.952 RESID 130 (Y): H 7.161 7.161 7.704 -0.543 RESID 131 (K): N 116.788 116.788 119.291 -2.503 RESID 131 (K): C 177.725 177.725 178.914 -1.189 RESID 131 (K): CA 59.987 59.987 59.736 0.251 RESID 131 (K): CB 31.065 31.065 32.120 -1.055 RESID 131 (K): H 7.892 7.892 7.790 0.102 RESID 132 (R): N 118.026 118.026 118.900 -0.874 RESID 132 (R): C 179.174 179.174 178.968 0.206 RESID 132 (R): CA 59.443 59.443 59.558 -0.115 RESID 132 (R): CB 28.352 28.352 29.788 -1.436 RESID 132 (R): H 7.443 7.443 7.829 -0.386 RESID 133 (W): N 122.221 122.221 119.471 2.750 RESID 133 (W): C 178.412 178.412 178.956 -0.544 RESID 133 (W): CA 57.964 57.964 59.003 -1.039 RESID 133 (W): CB 28.473 28.473 28.328 0.145 RESID 133 (W): H 7.838 7.838 7.596 0.242 RESID 134 (I): N 119.651 119.651 120.019 -0.368 RESID 134 (I): C 178.206 178.206 178.283 -0.077 RESID 134 (I): CA 64.967 64.967 65.804 -0.837 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.356 8.356 7.921 0.435 RESID 135 (I): N 121.563 121.563 120.224 1.339 RESID 135 (I): C 178.458 178.458 178.072 0.386 RESID 135 (I): CA 65.746 65.746 65.545 0.201 RESID 135 (I): CB 36.587 36.587 37.658 -1.071 RESID 135 (I): H 8.721 8.721 8.112 0.609 RESID 136 (L): N 122.910 122.910 120.266 2.644 RESID 136 (L): C 180.667 180.667 179.264 1.403 RESID 136 (L): CA 58.362 58.362 58.772 -0.410 RESID 136 (L): CB 40.278 40.278 41.132 -0.854 RESID 136 (L): H 8.195 8.195 8.262 -0.067 RESID 137 (G): N 108.300 108.300 107.313 0.987 RESID 137 (G): C 175.559 175.559 176.286 -0.727 RESID 137 (G): CA 47.114 47.114 47.099 0.015 RESID 137 (G): H 8.104 8.104 8.085 0.019 RESID 138 (L): N 123.101 123.101 123.400 -0.299 RESID 138 (L): C 178.850 178.850 178.464 0.386 RESID 138 (L): CA 57.568 57.568 57.040 0.528 RESID 138 (L): CB 40.986 40.986 40.959 0.027 RESID 138 (L): H 9.333 9.333 8.290 1.043 RESID 139 (N): N 117.852 117.852 117.997 -0.145 RESID 139 (N): C 177.742 177.742 177.620 0.122 RESID 139 (N): CA 56.533 56.533 56.428 0.105 RESID 139 (N): CB 38.540 38.540 38.171 0.369 RESID 139 (N): H 8.600 8.600 8.333 0.267 RESID 140 (K): N 119.693 119.693 120.532 -0.839 RESID 140 (K): C 178.941 178.941 179.091 -0.150 RESID 140 (K): CA 59.532 59.532 59.381 0.151 RESID 140 (K): CB 31.590 31.590 32.359 -0.770 RESID 140 (K): H 7.498 7.498 7.539 -0.041 RESID 141 (I): N 120.496 120.496 119.711 0.785 RESID 141 (I): C 178.242 178.242 177.863 0.379 RESID 141 (I): CA 64.715 64.715 65.350 -0.635 RESID 141 (I): CB 37.361 37.361 38.175 -0.814 RESID 141 (I): H 7.830 7.830 7.897 -0.067 RESID 142 (V): N 118.907 118.907 119.131 -0.224 RESID 142 (V): C 178.837 178.837 177.541 1.296 RESID 142 (V): CA 65.073 65.073 65.714 -0.641 RESID 142 (V): CB 30.815 30.815 31.457 -0.642 RESID 142 (V): H 8.405 8.405 8.289 0.116 RESID 143 (R): N 118.053 118.053 118.408 -0.355 RESID 143 (R): C 177.905 177.905 177.832 0.073 RESID 143 (R): CA 57.985 57.985 58.070 -0.085 RESID 143 (R): CB 29.022 29.022 29.832 -0.810 RESID 143 (R): H 7.497 7.497 7.981 -0.484 RESID 144 (M): N 117.938 117.938 117.521 0.417 RESID 144 (M): C 177.038 177.038 177.681 -0.643 RESID 144 (M): CA 57.002 57.002 56.968 0.034 RESID 144 (M): CB 31.937 31.937 32.424 -0.487 RESID 144 (M): H 7.794 7.794 7.620 0.174 RESID 145 (Y): N 117.996 117.996 117.672 0.324 RESID 145 (Y): C 175.823 175.823 175.790 0.033 RESID 145 (Y): CA 58.392 58.392 59.056 -0.664 RESID 145 (Y): CB 38.055 38.055 38.165 -0.110 RESID 145 (Y): H 7.957 7.957 7.841 0.116 RESID 146 (S): N 117.703 117.703 113.230 4.473 RESID 146 (S): CA 55.843 55.843 55.299 0.544 RESID 146 (S): CB 62.819 62.819 63.412 -0.593 RESID 146 (S): H 7.816 7.816 7.413 0.403 RESID 147 (P): C 177.307 177.307 176.920 0.387 RESID 147 (P): CA 62.982 62.982 64.463 -1.481 RESID 147 (P): CB 31.105 31.105 32.174 -1.069 RESID 148 (T): N 114.189 114.189 110.828 3.361 RESID 148 (T): C 174.384 174.384 173.050 1.334 RESID 148 (T): CA 61.754 61.754 59.700 2.054 RESID 148 (T): CB 69.126 69.126 70.339 -1.213 RESID 148 (T): H 8.243 8.243 7.446 0.797 RESID 149 (S): N 118.039 118.039 122.984 -4.945 RESID 149 (S): C 176.049 176.049 174.250 1.799 RESID 149 (S): CA 57.084 57.084 58.695 -1.611 RESID 149 (S): CB 63.773 63.773 63.595 0.178 RESID 149 (S): H 8.209 8.209 8.457 -0.248 RESID 150 (I): N 123.218 123.218 122.864 0.354 RESID 150 (I): C 175.838 175.838 175.645 0.193 RESID 150 (I): CA 61.409 61.409 62.253 -0.844 RESID 150 (I): CB 37.304 37.304 38.282 -0.979 RESID 150 (I): H 8.462 8.462 8.329 0.133 RESID 151 (L): N 120.025 120.025 122.911 -2.886 RESID 151 (L): C 177.716 177.716 177.811 -0.095 RESID 151 (L): CA 56.064 56.064 57.762 -1.698 RESID 151 (L): CB 40.557 40.557 42.013 -1.456 RESID 151 (L): H 7.571 7.571 7.873 -0.302 RESID 152 (D): N 116.908 116.908 116.023 0.885 RESID 152 (D): C 175.895 175.895 175.435 0.460 RESID 152 (D): CA 53.746 53.746 53.688 0.058 RESID 152 (D): CB 41.286 41.286 40.693 0.593 RESID 152 (D): H 7.630 7.630 8.142 -0.512 RESID 153 (I): N 122.319 122.319 123.384 -1.065 RESID 153 (I): C 173.853 173.853 174.839 -0.986 RESID 153 (I): CA 59.638 59.638 61.006 -1.368 RESID 153 (I): CB 34.747 34.747 36.383 -1.636 RESID 153 (I): H 7.403 7.403 7.443 -0.040 RESID 154 (R): N 124.387 124.387 126.666 -2.279 RESID 154 (R): C 175.827 175.827 175.140 0.687 RESID 154 (R): CA 53.765 53.765 53.830 -0.065 RESID 154 (R): CB 31.680 31.680 32.730 -1.050 RESID 154 (R): H 8.139 8.139 7.860 0.279 RESID 155 (Q): N 127.249 127.249 125.601 1.648 RESID 155 (Q): C 177.138 177.138 176.255 0.883 RESID 155 (Q): CA 55.402 55.402 56.201 -0.799 RESID 155 (Q): CB 26.369 26.369 29.036 -2.667 RESID 155 (Q): H 7.672 7.672 7.683 -0.011 RESID 156 (G): N 116.938 116.938 113.580 3.358 RESID 156 (G): C 173.487 173.487 174.879 -1.392 RESID 156 (G): CA 44.636 44.636 43.378 1.258 RESID 156 (G): H 9.758 9.758 8.944 0.814 RESID 157 (P): C 177.032 177.032 176.996 0.036 RESID 157 (P): CA 65.230 65.230 64.670 0.560 RESID 157 (P): CB 29.734 29.734 31.980 -2.246 RESID 158 (K): N 115.461 115.461 115.568 -0.107 RESID 158 (K): C 175.647 175.647 175.788 -0.141 RESID 158 (K): CA 53.583 53.583 55.014 -1.431 RESID 158 (K): CB 31.253 31.253 32.586 -1.333 RESID 158 (K): H 8.450 8.450 8.119 0.331 RESID 159 (E): N 126.095 126.095 122.669 3.426 RESID 159 (E): C 174.613 174.613 174.771 -0.158 RESID 159 (E): CA 53.043 53.043 53.590 -0.547 RESID 159 (E): CB 30.960 30.960 30.268 0.692 RESID 159 (E): H 6.953 6.953 7.567 -0.614 RESID 160 (P): C 177.565 177.565 176.975 0.590 RESID 160 (P): CA 62.981 62.981 63.213 -0.232 RESID 160 (P): CB 31.564 31.564 32.141 -0.577 RESID 161 (F): N 128.287 128.287 124.547 3.740 RESID 161 (F): C 176.802 176.802 177.120 -0.318 RESID 161 (F): CA 62.535 62.535 61.801 0.734 RESID 161 (F): CB 38.448 38.448 39.814 -1.366 RESID 161 (F): H 9.394 9.394 9.115 0.279 RESID 162 (R): N 116.012 116.012 117.421 -1.409 RESID 162 (R): C 177.306 177.306 177.268 0.038 RESID 162 (R): CA 59.309 59.309 59.087 0.222 RESID 162 (R): CB 28.973 28.973 29.019 -0.046 RESID 162 (R): H 8.971 8.971 8.316 0.655 RESID 163 (D): N 119.311 119.311 120.548 -1.237 RESID 163 (D): C 178.200 178.200 177.585 0.615 RESID 163 (D): CA 56.674 56.674 56.656 0.018 RESID 163 (D): CB 39.404 39.404 40.859 -1.455 RESID 163 (D): H 6.904 6.904 7.752 -0.848 RESID 164 (Y): N 124.751 124.751 121.831 2.920 RESID 164 (Y): C 175.827 175.827 177.635 -1.808 RESID 164 (Y): CA 59.022 59.022 60.912 -1.890 RESID 164 (Y): CB 37.334 37.334 38.236 -0.902 RESID 164 (Y): H 7.530 7.530 7.611 -0.081 RESID 165 (V): N 120.451 120.451 118.958 1.493 RESID 165 (V): C 177.809 177.809 177.877 -0.068 RESID 165 (V): CA 65.890 65.890 66.826 -0.936 RESID 165 (V): CB 30.516 30.516 31.060 -0.544 RESID 165 (V): H 8.199 8.199 8.024 0.175 RESID 166 (D): N 117.911 117.911 119.645 -1.734 RESID 166 (D): C 178.810 178.810 178.779 0.031 RESID 166 (D): CA 57.211 57.211 57.439 -0.228 RESID 166 (D): CB 40.419 40.419 40.120 0.298 RESID 166 (D): H 7.436 7.436 7.793 -0.357 RESID 167 (R): N 119.417 119.417 120.262 -0.845 RESID 167 (R): C 178.956 178.956 178.371 0.585 RESID 167 (R): CA 59.500 59.500 58.999 0.501 RESID 167 (R): CB 29.748 29.748 29.950 -0.202 RESID 167 (R): H 7.846 7.846 7.958 -0.112 RESID 168 (F): N 124.802 124.802 120.540 4.262 RESID 168 (F): C 177.173 177.173 177.043 0.130 RESID 168 (F): CA 61.738 61.738 62.099 -0.361 RESID 168 (F): CB 38.397 38.397 38.820 -0.423 RESID 168 (F): H 8.937 8.937 8.526 0.411 RESID 169 (Y): N 116.773 116.773 120.150 -3.377 RESID 169 (Y): C 178.933 178.933 177.481 1.452 RESID 169 (Y): CA 62.795 62.795 62.048 0.747 RESID 169 (Y): CB 36.463 36.463 38.500 -2.037 RESID 169 (Y): H 8.588 8.588 8.822 -0.234 RESID 170 (K): N 121.137 121.137 119.512 1.625 RESID 170 (K): C 179.460 179.460 178.993 0.467 RESID 170 (K): CA 59.469 59.469 59.994 -0.525 RESID 170 (K): CB 31.416 31.416 32.291 -0.875 RESID 170 (K): H 8.188 8.188 8.395 -0.207 RESID 171 (T): N 117.164 117.164 116.822 0.342 RESID 171 (T): C 175.757 175.757 176.334 -0.577 RESID 171 (T): CA 65.985 65.985 66.252 -0.267 RESID 171 (T): CB 67.866 67.866 68.813 -0.947 RESID 171 (T): H 7.593 7.593 7.869 -0.276 RESID 172 (L): N 122.652 122.652 122.027 0.625 RESID 172 (L): C 178.272 178.272 178.300 -0.028 RESID 172 (L): CA 57.093 57.093 57.656 -0.563 RESID 172 (L): CB 41.061 41.061 41.600 -0.539 RESID 172 (L): H 7.822 7.822 8.008 -0.186 RESID 173 (R): N 116.836 116.836 119.027 -2.191 RESID 173 (R): C 177.861 177.861 177.904 -0.043 RESID 173 (R): CA 57.454 57.454 57.907 -0.453 RESID 173 (R): CB 28.836 28.836 29.462 -0.626 RESID 173 (R): H 7.868 7.868 7.924 -0.056 RESID 174 (A): N 122.072 122.072 120.185 1.887 RESID 174 (A): C 178.754 178.754 177.286 1.468 RESID 174 (A): CA 53.140 53.140 52.205 0.935 RESID 174 (A): CB 17.696 17.696 18.954 -1.258 RESID 174 (A): H 7.502 7.502 7.354 0.148 RESID 175 (E): N 118.608 118.608 119.599 -0.991 RESID 175 (E): CA 56.862 56.862 55.337 1.525 RESID 175 (E): CB 29.061 29.061 30.565 -1.504 RESID 175 (E): H 7.891 7.891 7.334 0.557 RESID 176 (Q): C 176.010 176.010 174.557 1.453 RESID 176 (Q): CA 55.871 55.871 54.825 1.046 RESID 176 (Q): CB 27.612 27.612 27.095 0.517 RESID 177 (A): N 123.211 123.211 125.830 -2.619 RESID 177 (A): C 177.935 177.935 176.152 1.783 RESID 177 (A): CA 52.492 52.492 51.113 1.379 RESID 177 (A): CB 18.267 18.267 20.937 -2.670 RESID 177 (A): H 7.910 7.910 7.792 0.118 RESID 178 (S): N 114.405 114.405 114.720 -0.315 RESID 178 (S): C 174.829 174.829 176.162 -1.333 RESID 178 (S): CA 57.818 57.818 57.582 0.236 RESID 178 (S): CB 63.324 63.324 64.073 -0.749 RESID 178 (S): H 8.050 8.050 8.161 -0.111 RESID 179 (Q): N 121.601 121.601 122.882 -1.281 RESID 179 (Q): CA 56.477 56.477 58.682 -2.205 RESID 179 (Q): CB 28.612 28.612 28.550 0.062 RESID 179 (Q): H 8.387 8.387 8.834 -0.447 RESID 182 (K): C 177.038 177.038 178.917 -1.879 RESID 183 (N): N 119.440 119.440 119.033 0.407 RESID 183 (N): C 175.535 175.535 177.404 -1.869 RESID 183 (N): CA 53.510 53.510 56.700 -3.190 RESID 183 (N): CB 38.063 38.063 38.239 -0.176 RESID 183 (N): H 8.361 8.361 8.371 -0.010 RESID 184 (A): N 123.874 123.874 122.606 1.268 RESID 184 (A): C 178.395 178.395 179.255 -0.860 RESID 184 (A): CA 53.252 53.252 54.815 -1.563 RESID 184 (A): CB 18.013 18.013 18.349 -0.336 RESID 184 (A): H 8.113 8.113 7.686 0.427 RESID 185 (A): N 122.374 122.374 121.329 1.045 RESID 185 (A): C 179.011 179.011 179.412 -0.401 RESID 185 (A): CA 52.991 52.991 55.407 -2.416 RESID 185 (A): CB 17.509 17.509 18.434 -0.925 RESID 185 (A): H 8.228 8.228 7.920 0.308 RESID 186 (T): N 114.868 114.868 113.421 1.447 RESID 186 (T): C 175.524 175.524 176.340 -0.816 RESID 186 (T): CA 64.805 64.805 67.045 -2.240 RESID 186 (T): CB 68.599 68.599 69.021 -0.422 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 118.195 2.234 RESID 187 (E): C 177.966 177.966 177.562 0.404 RESID 187 (E): CA 59.121 59.121 58.705 0.416 RESID 187 (E): CB 28.388 28.388 29.899 -1.511 RESID 187 (E): H 8.501 8.501 8.238 0.263 RESID 188 (T): N 113.138 113.138 113.052 0.086 RESID 188 (T): C 176.432 176.432 175.634 0.798 RESID 188 (T): CA 64.518 64.518 63.422 1.096 RESID 188 (T): CB 68.412 68.412 70.359 -1.947 RESID 188 (T): H 7.655 7.655 8.069 -0.414 RESID 189 (L): N 123.675 123.675 124.656 -0.981 RESID 189 (L): C 177.464 177.464 179.074 -1.610 RESID 189 (L): CA 57.020 57.020 58.160 -1.140 RESID 189 (L): CB 41.061 41.061 41.194 -0.133 RESID 189 (L): H 7.774 7.774 8.008 -0.234 RESID 190 (L): N 119.986 119.986 120.847 -0.861 RESID 190 (L): C 180.380 180.380 178.008 2.372 RESID 190 (L): CA 57.020 57.020 57.786 -0.766 RESID 190 (L): CB 40.622 40.622 41.185 -0.563 RESID 190 (L): H 7.555 7.555 7.717 -0.162 RESID 191 (V): N 117.204 117.204 115.525 1.679 RESID 191 (V): C 177.419 177.419 178.719 -1.300 RESID 191 (V): CA 65.633 65.633 65.953 -0.320 RESID 191 (V): CB 30.956 30.956 31.734 -0.778 RESID 191 (V): H 7.362 7.362 7.444 -0.082 RESID 192 (Q): N 117.410 117.410 119.656 -2.246 RESID 192 (Q): C 177.688 177.688 177.147 0.541 RESID 192 (Q): CA 58.390 58.390 59.043 -0.653 RESID 192 (Q): CB 27.993 27.993 28.936 -0.942 RESID 192 (Q): H 7.833 7.833 8.435 -0.602 RESID 193 (N): N 115.828 115.828 115.149 0.679 RESID 193 (N): C 174.885 174.885 173.965 0.920 RESID 193 (N): CA 52.412 52.412 52.977 -0.565 RESID 193 (N): CB 37.762 37.762 39.341 -1.579 RESID 193 (N): H 7.754 7.754 8.378 -0.624 RESID 194 (A): N 124.973 124.973 122.714 2.259 RESID 194 (A): C 175.707 175.707 176.124 -0.417 RESID 194 (A): CA 51.299 51.299 51.992 -0.693 RESID 194 (A): CB 17.899 17.899 19.647 -1.748 RESID 194 (A): H 7.223 7.223 7.530 -0.307 RESID 195 (N): N 119.681 119.681 117.758 1.923 RESID 195 (N): C 172.979 172.979 175.295 -2.316 RESID 195 (N): CA 50.977 50.977 51.727 -0.750 RESID 195 (N): CB 34.826 34.826 37.262 -2.436 RESID 195 (N): H 8.998 8.998 8.256 0.742 RESID 196 (P): C 178.957 178.957 178.118 0.839 RESID 196 (P): CA 66.313 66.313 66.259 0.054 RESID 196 (P): CB 31.188 31.188 31.773 -0.585 RESID 197 (D): N 115.972 115.972 116.910 -0.938 RESID 197 (D): C 179.114 179.114 178.627 0.487 RESID 197 (D): CA 56.882 56.882 56.576 0.306 RESID 197 (D): CB 40.323 40.323 40.353 -0.030 RESID 197 (D): H 7.626 7.626 8.620 -0.994 RESID 198 (C): N 116.920 116.920 119.863 -2.943 RESID 198 (C): C 176.548 176.548 176.084 0.464 RESID 198 (C): CA 63.112 63.112 61.734 1.378 RESID 198 (C): CB 27.065 27.065 28.301 -1.236 RESID 198 (C): H 8.484 8.484 9.141 -0.657 RESID 199 (K): N 122.047 122.047 120.851 1.196 RESID 199 (K): C 178.115 178.115 178.453 -0.338 RESID 199 (K): CA 60.964 60.964 60.074 0.890 RESID 199 (K): CB 31.374 31.374 32.309 -0.935 RESID 199 (K): H 9.403 9.403 8.548 0.855 RESID 200 (T): N 113.368 113.368 112.731 0.637 RESID 200 (T): C 176.421 176.421 176.547 -0.126 RESID 200 (T): CA 66.219 66.219 65.769 0.450 RESID 200 (T): CB 68.305 68.305 68.416 -0.111 RESID 200 (T): H 7.513 7.513 7.706 -0.193 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.974 -0.007 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.061 -0.344 RESID 202 (L): N 119.172 119.172 120.454 -1.282 RESID 202 (L): C 180.658 180.658 178.963 1.695 RESID 202 (L): CA 57.088 57.088 57.720 -0.632 RESID 202 (L): CB 40.987 40.987 41.433 -0.446 RESID 202 (L): H 8.393 8.393 8.479 -0.086 RESID 203 (K): N 119.364 119.364 118.449 0.915 RESID 203 (K): C 178.347 178.347 177.123 1.224 RESID 203 (K): CA 58.297 58.297 57.924 0.373 RESID 203 (K): CB 30.704 30.704 32.572 -1.868 RESID 203 (K): H 8.407 8.407 8.459 -0.052 RESID 204 (A): N 120.509 120.509 121.252 -0.743 RESID 204 (A): C 178.811 178.811 177.585 1.226 RESID 204 (A): CA 52.929 52.929 51.721 1.208 RESID 204 (A): CB 17.493 17.493 19.341 -1.848 RESID 204 (A): H 7.076 7.076 7.393 -0.317 RESID 205 (L): N 118.566 118.566 120.931 -2.365 RESID 205 (L): C 178.468 178.468 177.601 0.867 RESID 205 (L): CA 55.890 55.890 54.784 1.106 RESID 205 (L): CB 41.396 41.396 43.090 -1.694 RESID 205 (L): H 7.325 7.325 7.196 0.129 RESID 206 (G): N 104.977 104.977 107.974 -2.997 RESID 206 (G): C 171.732 171.732 174.775 -3.043 RESID 206 (G): CA 43.912 43.912 44.474 -0.562 RESID 206 (G): H 7.392 7.392 8.373 -0.981 RESID 207 (P): C 178.103 178.103 177.603 0.500 RESID 207 (P): CA 63.017 63.017 63.922 -0.905 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.999 2.991 RESID 208 (G): C 174.548 174.548 173.573 0.975 RESID 208 (G): CA 44.911 44.911 44.445 0.466 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 125.512 -1.841 RESID 209 (A): C 177.737 177.737 177.472 0.265 RESID 209 (A): CA 52.003 52.003 52.343 -0.340 RESID 209 (A): CB 18.649 18.649 19.515 -0.866 RESID 209 (A): H 7.060 7.060 7.802 -0.742 RESID 210 (T): N 113.573 113.573 113.882 -0.309 RESID 210 (T): C 175.876 175.876 175.921 -0.045 RESID 210 (T): CA 59.969 59.969 60.962 -0.992 RESID 210 (T): CB 70.921 70.921 70.638 0.283 RESID 210 (T): H 8.509 8.509 7.761 0.748 RESID 211 (L): N 122.818 122.818 124.558 -1.740 RESID 211 (L): C 179.156 179.156 178.537 0.619 RESID 211 (L): CA 57.717 57.717 58.481 -0.764 RESID 211 (L): CB 40.094 40.094 41.742 -1.648 RESID 211 (L): H 8.808 8.808 8.720 0.088 RESID 212 (E): N 117.954 117.954 118.780 -0.826 RESID 212 (E): C 179.562 179.562 178.728 0.834 RESID 212 (E): CA 59.912 59.912 59.848 0.064 RESID 212 (E): CB 28.175 28.175 29.323 -1.148 RESID 212 (E): H 8.486 8.486 8.830 -0.344 RESID 213 (E): N 120.923 120.923 119.288 1.635 RESID 213 (E): C 180.145 180.145 179.136 1.009 RESID 213 (E): CA 59.008 59.008 59.284 -0.276 RESID 213 (E): CB 28.702 28.702 29.611 -0.909 RESID 213 (E): H 7.686 7.686 7.595 0.091 RESID 214 (M): N 120.367 120.367 119.079 1.288 RESID 214 (M): C 177.479 177.479 178.378 -0.899 RESID 214 (M): CA 59.799 59.799 59.779 0.020 RESID 214 (M): CB 32.189 32.189 32.670 -0.481 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.286 -2.021 RESID 215 (M): C 179.727 179.727 178.134 1.593 RESID 215 (M): CA 58.940 58.940 58.759 0.181 RESID 215 (M): CB 31.807 31.807 32.072 -0.265 RESID 215 (M): H 8.680 8.680 8.425 0.255 RESID 216 (T): N 117.065 117.065 115.114 1.951 RESID 216 (T): C 176.723 176.723 177.042 -0.319 RESID 216 (T): CA 66.075 66.075 66.706 -0.631 RESID 216 (T): CB 68.120 68.120 68.509 -0.389 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.528 -1.244 RESID 217 (A): C 179.598 179.598 178.487 1.111 RESID 217 (A): CA 54.428 54.428 54.511 -0.083 RESID 217 (A): CB 18.026 18.026 18.476 -0.450 RESID 217 (A): H 7.900 7.900 8.107 -0.207 RESID 218 (C): N 111.318 111.318 116.320 -5.002 RESID 218 (C): C 175.569 175.569 173.921 1.648 RESID 218 (C): CA 59.945 59.945 58.453 1.492 RESID 218 (C): CB 27.627 27.627 28.303 -0.676 RESID 218 (C): H 7.318 7.318 7.676 -0.358 RESID 219 (Q): N 122.549 122.549 121.502 1.047 RESID 219 (Q): C 176.515 176.515 176.324 0.191 RESID 219 (Q): CA 57.863 57.863 57.282 0.581 RESID 219 (Q): CB 27.685 27.685 28.936 -1.251 RESID 219 (Q): H 7.437 7.437 7.394 0.043 RESID 220 (G): N 110.115 110.115 114.005 -3.890 RESID 220 (G): C 174.546 174.546 174.043 0.503 RESID 220 (G): CA 44.931 44.931 45.423 -0.492 RESID 220 (G): H 8.555 8.555 8.705 -0.150 N HA C CA CB H RESID 3 (V): -0.213 ----- -0.387 -1.839 -2.201 -0.178 RESID 4 (Q): 0.912 ----- 1.419 0.356 -0.354 -0.159 RESID 5 (N): 3.588 ----- 0.032 -2.685 -0.956 -0.040 RESID 6 (L): -3.531 ----- 1.277 -0.224 -1.531 -0.437 RESID 7 (Q): -1.590 ----- -0.056 0.281 -0.476 -0.438 RESID 8 (G): 0.722 ----- 0.048 -0.046 ----- 0.458 RESID 9 (Q): 1.144 ----- -0.499 -0.950 -0.453 -0.259 RESID 10 (M): -1.450 ----- -0.634 -0.233 -0.778 -0.191 RESID 11 (V): 3.480 ----- -0.009 0.982 -0.199 0.030 RESID 12 (H): 2.757 ----- ----- 2.723 1.368 0.592 RESID 13 (Q): 2.185 ----- -0.933 -0.485 1.295 -0.309 RESID 14 (A): -1.744 ----- 0.514 -0.524 -1.643 -0.260 RESID 15 (I): 0.598 ----- -0.881 -0.077 -1.283 -0.316 RESID 16 (S): -1.056 ----- 0.252 -1.096 0.175 -0.168 RESID 17 (P): ----- ----- 0.559 -0.447 -0.800 ----- RESID 18 (R): -0.437 ----- 0.638 -0.248 -0.217 -0.765 RESID 19 (T): 1.627 ----- -0.656 -1.120 -0.652 0.292 RESID 20 (L): -1.747 ----- 0.243 -0.500 -1.388 -0.554 RESID 21 (N): -1.312 ----- -0.128 -0.278 -0.501 0.169 RESID 22 (A): -0.890 ----- ----- -0.770 -0.733 -0.252 RESID 23 (W): ----- ----- -2.085 -1.829 -0.666 ----- RESID 24 (V): -1.470 ----- 0.774 1.384 -0.614 0.048 RESID 25 (K): -2.644 ----- 0.006 -0.923 -1.568 0.126 RESID 26 (V): ----- ----- -0.576 -1.121 ----- ----- RESID 27 (V): 1.381 ----- 0.924 -0.840 -0.886 -0.175 RESID 28 (E): 1.225 ----- -0.783 -0.399 -0.436 0.600 RESID 29 (E): -2.332 ----- -0.118 0.042 -0.217 -0.039 RESID 30 (K): -4.097 ----- 0.709 1.089 1.190 0.025 RESID 31 (A): 0.292 ----- -2.696 -1.802 -1.912 0.501 RESID 32 (F): -3.071 ----- 0.100 1.548 -1.568 -0.933 RESID 33 (S): -2.488 ----- -1.401 0.443 -1.650 -0.435 RESID 34 (P): ----- ----- 0.557 0.613 -0.843 ----- RESID 35 (E): -1.485 ----- -1.322 -0.494 -0.135 0.676 RESID 36 (V): -2.686 ----- -0.937 -1.466 -0.996 0.214 RESID 37 (I): -0.873 ----- 0.412 0.171 -1.522 -0.090 RESID 38 (P): ----- ----- 1.145 -0.967 -1.941 ----- RESID 39 (M): -0.183 ----- -1.010 0.259 -0.568 -0.506 RESID 40 (F): 0.007 ----- 1.657 -0.170 -1.177 -0.214 RESID 41 (S): -0.709 ----- -0.509 0.678 ----- 0.237 RESID 42 (A): -1.737 ----- 0.242 -0.195 -1.366 0.197 RESID 44 (S): -0.524 ----- 0.997 -0.731 -0.109 -0.221 RESID 45 (E): 3.073 ----- 1.120 0.046 -1.518 -0.008 RESID 46 (G): 4.071 ----- 0.274 0.434 ----- 0.769 RESID 47 (A): -4.315 ----- 1.203 0.709 -0.042 -0.030 RESID 48 (T): -6.381 ----- 0.109 -0.148 0.256 0.658 RESID 49 (P): ----- ----- -1.518 0.468 -1.816 ----- RESID 50 (Q): -1.012 ----- 1.183 0.673 0.083 0.391 RESID 51 (D): 0.228 ----- -0.838 -0.043 0.206 0.284 RESID 52 (L): 0.610 ----- 0.150 -0.406 -2.251 -0.262 RESID 53 (N): 0.750 ----- 0.728 -0.583 -2.188 0.201 RESID 54 (T): 2.091 ----- 0.536 -0.107 -1.026 0.299 RESID 55 (M): 1.067 ----- 0.599 1.892 0.314 0.014 RESID 56 (L): 1.185 ----- -0.623 0.245 -1.216 0.483 RESID 57 (N): -1.308 ----- -0.768 -1.187 -0.857 -0.233 RESID 58 (T): -3.660 ----- -0.806 -2.131 -0.308 -0.292 RESID 59 (V): 4.857 ----- -0.542 2.091 -0.452 -0.289 RESID 60 (G): 2.291 ----- -0.735 -2.386 ----- 0.714 RESID 61 (G): 1.050 ----- -1.400 -0.906 ----- -0.045 RESID 62 (H): -3.733 ----- ----- -0.173 0.496 0.651 RESID 63 (Q): -4.287 ----- 1.633 0.766 -1.142 0.341 RESID 64 (A): -1.437 ----- 1.525 -0.217 -1.197 0.179 RESID 65 (A): 1.551 ----- 0.214 -0.514 -0.994 -0.079 RESID 66 (M): -3.071 ----- 1.361 -2.824 -2.913 -0.197 RESID 67 (Q): 0.975 ----- -0.091 -0.750 -1.803 0.003 RESID 68 (M): 1.457 ----- 0.616 0.862 -0.307 -0.208 RESID 69 (L): 3.212 ----- -0.490 0.485 -0.457 -0.218 RESID 70 (K): -0.897 ----- 0.190 -0.986 -1.518 -0.094 RESID 71 (E): 1.100 ----- 0.132 -0.285 -1.162 0.199 RESID 72 (T): 0.873 ----- -0.379 -0.088 -0.312 0.038 RESID 73 (I): 0.779 ----- -0.625 0.373 -0.902 -0.273 RESID 74 (N): -0.780 ----- 1.121 -0.946 -1.411 -0.346 RESID 75 (E): 1.992 ----- 0.640 -0.299 -0.886 0.049 RESID 76 (E): 1.568 ----- 0.867 -0.721 -2.317 -0.036 RESID 77 (A): 3.033 ----- -0.686 -0.423 -1.336 0.316 RESID 78 (A): -0.797 ----- 2.148 -0.781 -1.426 -0.245 RESID 79 (E): 1.750 ----- 0.147 -0.739 -1.706 0.101 RESID 80 (W): -0.382 ----- 1.531 0.752 -0.749 -0.273 RESID 81 (D): 0.980 ----- 0.149 0.240 -1.480 0.041 RESID 82 (R): 2.516 ----- -0.304 0.172 -0.668 0.369 RESID 83 (L): -0.259 ----- -0.490 -1.740 -0.932 -0.223 RESID 84 (H): 1.930 ----- ----- 0.049 -2.134 -0.255 RESID 85 (P): ----- ----- 0.448 0.192 -1.318 ----- RESID 86 (V): -2.228 ----- 0.755 -1.513 -0.335 -0.159 RESID 87 (H): -0.416 ----- ----- 0.291 -1.480 0.215 RESID 88 (A): -0.764 ----- -0.399 -0.703 -1.105 -0.083 RESID 89 (G): -0.034 ----- -1.695 -0.089 ----- -0.322 RESID 90 (P): ----- ----- 0.596 0.060 -1.197 ----- RESID 91 (I): 0.094 ----- -0.334 -0.043 -0.207 0.040 RESID 92 (A): 0.174 ----- -1.898 -0.861 -1.448 -0.102 RESID 93 (P): ----- ----- 0.990 -0.893 -1.247 ----- RESID 94 (G): 8.558 ----- 0.388 -0.044 ----- 0.463 RESID 95 (Q): 1.549 ----- 0.043 -0.062 -2.329 -0.110 RESID 96 (M): 1.090 ----- 0.653 0.347 -1.441 0.026 RESID 97 (R): -2.004 ----- -0.650 -1.539 -1.650 0.192 RESID 98 (E): -0.592 ----- -1.072 -1.427 -0.912 -0.205 RESID 99 (P): ----- ----- 1.186 0.285 ----- ----- RESID 100 (R): 0.799 ----- 0.266 -2.122 -3.018 1.072 RESID 101 (G): 8.443 ----- 0.047 0.515 ----- 2.279 RESID 102 (S): -0.489 ----- 1.031 -0.829 -0.928 0.778 RESID 103 (D): -0.412 ----- 1.693 -0.659 0.245 -0.025 RESID 104 (I): 7.092 ----- -3.784 1.317 -1.682 -0.055 RESID 105 (A): -5.688 ----- -0.319 -1.524 -1.542 -0.633 RESID 106 (G): -4.207 ----- -1.652 -0.905 ----- -0.437 RESID 107 (T): -1.863 ----- 1.193 -1.676 -0.720 0.329 RESID 108 (T): -5.283 ----- -0.827 -0.984 -1.005 -0.548 RESID 109 (S): -4.671 ----- 0.592 -3.099 0.789 -0.731 RESID 110 (T): -1.785 ----- 0.370 -1.394 0.571 0.197 RESID 111 (L): -0.236 ----- -0.077 -1.139 -1.231 0.220 RESID 112 (Q): -0.637 ----- 0.896 -0.054 -0.908 -0.619 RESID 113 (E): 1.436 ----- -1.275 -0.961 -0.770 -0.097 RESID 114 (Q): -1.193 ----- -0.403 0.107 -1.999 -0.232 RESID 115 (I): -1.600 ----- 1.393 0.197 -0.456 -0.076 RESID 116 (G): 3.072 ----- 0.457 -0.050 ----- -0.030 RESID 117 (W): 0.828 ----- 0.736 2.890 -2.637 0.376 RESID 118 (M): -1.498 ----- -0.078 1.536 1.559 0.152 RESID 119 (T): -8.198 ----- -0.932 -0.568 0.311 -0.006 RESID 120 (H): 2.285 ----- ----- -0.070 -2.981 -0.594 RESID 121 (N): -0.633 ----- -1.231 -2.346 0.667 -0.298 RESID 123 (P): ----- ----- 1.224 0.450 -0.451 ----- RESID 124 (I): 0.689 ----- 1.553 0.544 -1.146 -0.389 RESID 125 (P): ----- ----- -0.529 0.373 -2.005 ----- RESID 126 (V): -2.579 ----- -0.644 -0.426 -0.919 0.938 RESID 127 (G): -1.890 ----- -1.090 -0.513 ----- -0.912 RESID 128 (E): -0.224 ----- 0.768 -1.377 -0.984 0.022 RESID 129 (I): 1.562 ----- -1.374 1.490 0.574 -0.056 RESID 130 (Y): -2.929 ----- 0.904 -5.088 -1.952 -0.543 RESID 131 (K): -2.503 ----- -1.189 0.251 -1.055 0.102 RESID 132 (R): -0.874 ----- 0.206 -0.115 -1.436 -0.386 RESID 133 (W): 2.750 ----- -0.544 -1.039 0.145 0.242 RESID 134 (I): -0.368 ----- -0.077 -0.837 -0.581 0.435 RESID 135 (I): 1.339 ----- 0.386 0.201 -1.071 0.609 RESID 136 (L): 2.644 ----- 1.403 -0.410 -0.854 -0.067 RESID 137 (G): 0.987 ----- -0.727 0.015 ----- 0.019 RESID 138 (L): -0.299 ----- 0.386 0.528 0.027 1.043 RESID 139 (N): -0.145 ----- 0.122 0.105 0.369 0.267 RESID 140 (K): -0.839 ----- -0.150 0.151 -0.770 -0.041 RESID 141 (I): 0.785 ----- 0.379 -0.635 -0.814 -0.067 RESID 142 (V): -0.224 ----- 1.296 -0.641 -0.642 0.116 RESID 143 (R): -0.355 ----- 0.073 -0.085 -0.810 -0.484 RESID 144 (M): 0.417 ----- -0.643 0.034 -0.487 0.174 RESID 145 (Y): 0.324 ----- 0.033 -0.664 -0.110 0.116 RESID 146 (S): 4.473 ----- ----- 0.544 -0.593 0.403 RESID 147 (P): ----- ----- 0.387 -1.481 -1.069 ----- RESID 148 (T): 3.361 ----- 1.334 2.054 -1.213 0.797 RESID 149 (S): -4.945 ----- 1.799 -1.611 0.178 -0.248 RESID 150 (I): 0.354 ----- 0.193 -0.844 -0.979 0.133 RESID 151 (L): -2.886 ----- -0.095 -1.698 -1.456 -0.302 RESID 152 (D): 0.885 ----- 0.460 0.058 0.593 -0.512 RESID 153 (I): -1.065 ----- -0.986 -1.368 -1.636 -0.040 RESID 154 (R): -2.279 ----- 0.687 -0.065 -1.050 0.279 RESID 155 (Q): 1.648 ----- 0.883 -0.799 -2.667 -0.011 RESID 156 (G): 3.358 ----- -1.392 1.258 ----- 0.814 RESID 157 (P): ----- ----- 0.036 0.560 -2.246 ----- RESID 158 (K): -0.107 ----- -0.141 -1.431 -1.333 0.331 RESID 159 (E): 3.426 ----- -0.158 -0.547 0.692 -0.614 RESID 160 (P): ----- ----- 0.590 -0.232 -0.577 ----- RESID 161 (F): 3.740 ----- -0.318 0.734 -1.366 0.279 RESID 162 (R): -1.409 ----- 0.038 0.222 -0.046 0.655 RESID 163 (D): -1.237 ----- 0.615 0.018 -1.455 -0.848 RESID 164 (Y): 2.920 ----- -1.808 -1.890 -0.902 -0.081 RESID 165 (V): 1.493 ----- -0.068 -0.936 -0.544 0.175 RESID 166 (D): -1.734 ----- 0.031 -0.228 0.298 -0.357 RESID 167 (R): -0.845 ----- 0.585 0.501 -0.202 -0.112 RESID 168 (F): 4.262 ----- 0.130 -0.361 -0.423 0.411 RESID 169 (Y): -3.377 ----- 1.452 0.747 -2.037 -0.234 RESID 170 (K): 1.625 ----- 0.467 -0.525 -0.875 -0.207 RESID 171 (T): 0.342 ----- -0.577 -0.267 -0.947 -0.276 RESID 172 (L): 0.625 ----- -0.028 -0.563 -0.539 -0.186 RESID 173 (R): -2.191 ----- -0.043 -0.453 -0.626 -0.056 RESID 174 (A): 1.887 ----- 1.468 0.935 -1.258 0.148 RESID 175 (E): -0.991 ----- ----- 1.525 -1.504 0.557 RESID 176 (Q): ----- ----- 1.453 1.046 0.517 ----- RESID 177 (A): -2.619 ----- 1.783 1.379 -2.670 0.118 RESID 178 (S): -0.315 ----- -1.333 0.236 -0.749 -0.111 RESID 179 (Q): -1.281 ----- ----- -2.205 0.062 -0.447 RESID 182 (K): ----- ----- -1.879 ----- ----- ----- RESID 183 (N): 0.407 ----- -1.869 -3.190 -0.176 -0.010 RESID 184 (A): 1.268 ----- -0.860 -1.563 -0.336 0.427 RESID 185 (A): 1.045 ----- -0.401 -2.416 -0.925 0.308 RESID 186 (T): 1.447 ----- -0.816 -2.240 -0.422 0.056 RESID 187 (E): 2.234 ----- 0.404 0.416 -1.511 0.263 RESID 188 (T): 0.086 ----- 0.798 1.096 -1.947 -0.414 RESID 189 (L): -0.981 ----- -1.610 -1.140 -0.133 -0.234 RESID 190 (L): -0.861 ----- 2.372 -0.766 -0.563 -0.162 RESID 191 (V): 1.679 ----- -1.300 -0.320 -0.778 -0.082 RESID 192 (Q): -2.246 ----- 0.541 -0.653 -0.942 -0.602 RESID 193 (N): 0.679 ----- 0.920 -0.565 -1.579 -0.624 RESID 194 (A): 2.259 ----- -0.417 -0.693 -1.748 -0.307 RESID 195 (N): 1.923 ----- -2.316 -0.750 -2.436 0.742 RESID 196 (P): ----- ----- 0.839 0.054 -0.585 ----- RESID 197 (D): -0.938 ----- 0.487 0.306 -0.030 -0.994 RESID 198 (C): -2.943 ----- 0.464 1.378 -1.236 -0.657 RESID 199 (K): 1.196 ----- -0.338 0.890 -0.935 0.855 RESID 200 (T): 0.637 ----- -0.126 0.450 -0.111 -0.193 RESID 201 (I): 0.994 ----- 0.115 -0.007 -0.588 -0.344 RESID 202 (L): -1.282 ----- 1.695 -0.632 -0.446 -0.086 RESID 203 (K): 0.915 ----- 1.224 0.373 -1.868 -0.052 RESID 204 (A): -0.743 ----- 1.226 1.208 -1.848 -0.317 RESID 205 (L): -2.365 ----- 0.867 1.106 -1.694 0.129 RESID 206 (G): -2.997 ----- -3.043 -0.562 ----- -0.981 RESID 207 (P): ----- ----- 0.500 -0.905 -1.159 ----- RESID 208 (G): 2.991 ----- 0.975 0.466 ----- 0.369 RESID 209 (A): -1.841 ----- 0.265 -0.340 -0.866 -0.742 RESID 210 (T): -0.309 ----- -0.045 -0.992 0.283 0.748 RESID 211 (L): -1.740 ----- 0.619 -0.764 -1.648 0.088 RESID 212 (E): -0.826 ----- 0.834 0.064 -1.148 -0.344 RESID 213 (E): 1.635 ----- 1.009 -0.276 -0.909 0.091 RESID 214 (M): 1.288 ----- -0.899 0.020 -0.481 0.003 RESID 215 (M): -2.021 ----- 1.593 0.181 -0.265 0.255 RESID 216 (T): 1.951 ----- -0.319 -0.631 -0.389 0.255 RESID 217 (A): -1.244 ----- 1.111 -0.083 -0.450 -0.207 RESID 218 (C): -5.002 ----- 1.648 1.492 -0.676 -0.358 RESID 219 (Q): 1.047 ----- 0.191 0.581 -1.251 0.043 RESID 220 (G): -3.890 ----- 0.503 -0.492 ----- -0.150 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 196 Average Difference: 0.058 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 206 Average Difference: -0.080 +/- 0.997 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 214 Average Difference: 0.289 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 196 Average Difference: 0.900 +/- 0.867 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 196 Average Difference: 0.001 +/- 0.430 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.987 4.804 RESID 2 (I): C 175.063 175.063 174.658 0.405 RESID 2 (I): CA 60.065 60.065 59.733 0.333 RESID 2 (I): CB 36.867 36.867 41.206 -4.339 RESID 2 (I): H 8.831 8.831 7.980 0.851 RESID 3 (V): N 123.354 123.354 123.739 -0.385 RESID 3 (V): C 173.617 173.617 173.915 -0.298 RESID 3 (V): CA 58.823 58.823 60.662 -1.839 RESID 3 (V): CB 34.329 34.329 36.497 -2.168 RESID 3 (V): H 8.860 8.860 8.965 -0.105 RESID 4 (Q): N 122.481 122.481 121.781 0.700 RESID 4 (Q): C 176.888 176.888 175.863 1.025 RESID 4 (Q): CA 54.550 54.550 54.406 0.144 RESID 4 (Q): CB 29.830 29.830 30.644 -0.814 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.955 0.992 RESID 5 (N): C 177.119 177.119 177.096 0.023 RESID 5 (N): CA 50.735 50.735 54.177 -3.442 RESID 5 (N): CB 38.044 38.044 38.976 -0.932 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 122.052 -2.869 RESID 6 (L): C 178.117 178.117 176.781 1.336 RESID 6 (L): CA 56.988 56.988 57.230 -0.242 RESID 6 (L): CB 40.486 40.486 41.916 -1.430 RESID 6 (L): H 8.105 8.105 8.568 -0.463 RESID 7 (Q): N 116.388 116.388 117.966 -1.578 RESID 7 (Q): C 176.227 176.227 176.298 -0.071 RESID 7 (Q): CA 55.791 55.791 55.568 0.223 RESID 7 (Q): CB 27.704 27.704 28.272 -0.568 RESID 7 (Q): H 7.501 7.501 7.957 -0.456 RESID 8 (G): N 108.183 108.183 107.556 0.627 RESID 8 (G): C 174.173 174.173 173.926 0.247 RESID 8 (G): CA 45.064 45.064 45.130 -0.066 RESID 8 (G): H 8.026 8.026 7.562 0.464 RESID 9 (Q): N 120.487 120.487 119.444 1.043 RESID 9 (Q): C 175.131 175.131 175.459 -0.328 RESID 9 (Q): CA 53.886 53.886 55.079 -1.193 RESID 9 (Q): CB 28.735 28.735 29.407 -0.672 RESID 9 (Q): H 7.851 7.851 8.034 -0.183 RESID 10 (M): N 121.210 121.210 122.728 -1.518 RESID 10 (M): C 175.932 175.932 175.996 -0.064 RESID 10 (M): CA 53.785 53.785 54.399 -0.614 RESID 10 (M): CB 30.347 30.347 31.024 -0.677 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.031 -3.615 RESID 11 (V): C 174.205 174.205 174.261 -0.056 RESID 11 (V): CA 59.235 59.235 58.948 0.287 RESID 11 (V): CB 34.596 34.596 36.231 -1.635 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.184 -1.275 RESID 12 (H): CA 56.870 56.870 56.114 0.756 RESID 12 (H): CB 31.668 31.668 30.741 0.926 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.969 -0.887 RESID 13 (Q): C 173.720 173.720 173.729 -0.009 RESID 13 (Q): CA 53.626 53.626 54.070 -0.444 RESID 13 (Q): CB 31.475 31.475 30.875 0.600 RESID 13 (Q): H 7.896 7.896 7.734 0.162 RESID 14 (A): N 125.781 125.781 128.715 -2.934 RESID 14 (A): C 178.131 178.131 178.011 0.120 RESID 14 (A): CA 51.739 51.739 52.279 -0.540 RESID 14 (A): CB 18.009 18.009 19.593 -1.584 RESID 14 (A): H 8.247 8.247 8.346 -0.099 RESID 15 (I): N 121.877 121.877 122.227 -0.350 RESID 15 (I): C 174.650 174.650 176.508 -1.858 RESID 15 (I): CA 61.603 61.603 61.847 -0.244 RESID 15 (I): CB 37.613 37.613 38.289 -0.676 RESID 15 (I): H 8.202 8.202 8.466 -0.264 RESID 16 (S): N 123.697 123.697 122.492 1.205 RESID 16 (S): C 174.298 174.298 174.305 -0.007 RESID 16 (S): CA 55.836 55.836 56.709 -0.873 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.408 -0.024 RESID 17 (P): C 178.827 178.827 178.211 0.616 RESID 17 (P): CA 64.869 64.869 65.251 -0.382 RESID 17 (P): CB 31.142 31.142 31.852 -0.710 RESID 18 (R): N 116.504 116.504 116.517 -0.013 RESID 18 (R): C 179.351 179.351 178.689 0.662 RESID 18 (R): CA 58.833 58.833 58.933 -0.100 RESID 18 (R): CB 28.926 28.926 29.497 -0.571 RESID 18 (R): H 7.897 7.897 7.642 0.255 RESID 19 (T): N 119.908 119.908 118.792 1.116 RESID 19 (T): C 175.817 175.817 176.573 -0.756 RESID 19 (T): CA 65.762 65.762 66.883 -1.121 RESID 19 (T): CB 67.762 67.762 68.479 -0.717 RESID 19 (T): H 7.618 7.618 7.389 0.229 RESID 20 (L): N 121.346 121.346 121.307 0.039 RESID 20 (L): C 178.591 178.591 178.868 -0.277 RESID 20 (L): CA 57.830 57.830 58.605 -0.775 RESID 20 (L): CB 40.426 40.426 41.697 -1.271 RESID 20 (L): H 7.956 7.956 8.416 -0.460 RESID 21 (N): N 116.331 116.331 117.613 -1.282 RESID 21 (N): C 177.526 177.526 177.641 -0.115 RESID 21 (N): CA 55.679 55.679 56.573 -0.894 RESID 21 (N): CB 37.657 37.657 38.207 -0.550 RESID 21 (N): H 8.517 8.517 8.342 0.175 RESID 22 (A): N 122.526 122.526 123.755 -1.229 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.047 -0.345 RESID 23 (W): C 175.906 175.906 178.118 -2.212 RESID 23 (W): CA 58.122 58.122 60.214 -2.091 RESID 23 (W): CB 29.341 29.341 29.893 -0.552 RESID 24 (V): N 118.480 118.480 118.415 0.065 RESID 24 (V): C 178.306 178.306 177.891 0.415 RESID 24 (V): CA 66.097 66.097 66.094 0.004 RESID 24 (V): CB 30.675 30.675 31.231 -0.556 RESID 24 (V): H 8.221 8.221 8.139 0.082 RESID 25 (K): N 118.035 118.035 121.504 -3.469 RESID 25 (K): C 178.704 178.704 178.659 0.045 RESID 25 (K): CA 58.386 58.386 59.433 -1.047 RESID 25 (K): CB 30.792 30.792 32.334 -1.542 RESID 25 (K): H 7.698 7.698 7.528 0.170 RESID 26 (V): C 177.469 177.469 177.837 -0.368 RESID 26 (V): CA 65.601 65.601 66.794 -1.193 RESID 27 (V): N 120.533 120.533 118.899 1.634 RESID 27 (V): C 179.017 179.017 177.793 1.224 RESID 27 (V): CA 65.302 65.302 66.159 -0.856 RESID 27 (V): CB 29.846 29.846 30.778 -0.932 RESID 27 (V): H 7.246 7.246 7.401 -0.155 RESID 28 (E): N 119.999 119.999 119.005 0.994 RESID 28 (E): C 178.548 178.548 179.204 -0.656 RESID 28 (E): CA 58.829 58.829 59.348 -0.519 RESID 28 (E): CB 28.996 28.996 29.554 -0.558 RESID 28 (E): H 8.163 8.163 7.577 0.586 RESID 29 (E): N 116.358 116.358 118.521 -2.163 RESID 29 (E): C 178.425 178.425 178.811 -0.386 RESID 29 (E): CA 58.042 58.042 58.130 -0.088 RESID 29 (E): CB 29.953 29.953 30.312 -0.359 RESID 29 (E): H 8.002 8.002 8.047 -0.045 RESID 30 (K): N 115.943 115.943 120.078 -4.135 RESID 30 (K): C 176.723 176.723 175.781 0.942 RESID 30 (K): CA 54.979 54.979 54.095 0.884 RESID 30 (K): CB 31.428 31.428 29.903 1.525 RESID 30 (K): H 8.310 8.310 8.331 -0.021 RESID 31 (A): N 123.665 123.665 123.648 0.017 RESID 31 (A): C 174.015 174.015 177.163 -3.148 RESID 31 (A): CA 52.642 52.642 54.771 -2.129 RESID 31 (A): CB 16.588 16.588 18.462 -1.874 RESID 31 (A): H 7.781 7.781 7.413 0.368 RESID 32 (F): N 113.862 113.862 113.989 -0.127 RESID 32 (F): C 174.661 174.661 174.232 0.429 RESID 32 (F): CA 57.609 57.609 54.822 2.787 RESID 32 (F): CB 36.578 36.578 38.165 -1.587 RESID 32 (F): H 7.179 7.179 7.515 -0.336 RESID 33 (S): N 114.864 114.864 120.054 -5.190 RESID 33 (S): C 173.330 173.330 174.480 -1.150 RESID 33 (S): CA 56.575 56.575 56.890 -0.315 RESID 33 (S): CB 62.710 62.710 62.465 0.244 RESID 33 (S): H 7.105 7.105 7.463 -0.358 RESID 34 (P): C 178.587 178.587 178.379 0.208 RESID 34 (P): CA 65.758 65.758 65.412 0.346 RESID 34 (P): CB 30.853 30.853 31.847 -0.994 RESID 35 (E): N 116.240 116.240 115.717 0.523 RESID 35 (E): C 177.344 177.344 178.517 -1.173 RESID 35 (E): CA 58.325 58.325 58.947 -0.622 RESID 35 (E): CB 28.896 28.896 28.577 0.319 RESID 35 (E): H 8.506 8.506 8.764 -0.258 RESID 36 (V): N 117.206 117.206 119.751 -2.545 RESID 36 (V): C 176.812 176.812 177.976 -1.164 RESID 36 (V): CA 64.643 64.643 66.160 -1.517 RESID 36 (V): CB 30.708 30.708 31.252 -0.544 RESID 36 (V): H 8.179 8.179 8.021 0.158 RESID 37 (I): N 119.576 119.576 120.521 -0.945 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.274 0.020 RESID 37 (I): CB 34.031 34.031 35.464 -1.433 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.037 -1.046 RESID 38 (P): CB 29.647 29.647 31.406 -1.759 RESID 39 (M): N 116.413 116.413 117.183 -0.770 RESID 39 (M): C 177.328 177.328 178.432 -1.104 RESID 39 (M): CA 57.774 57.774 57.727 0.047 RESID 39 (M): CB 31.107 31.107 31.824 -0.717 RESID 39 (M): H 7.024 7.024 7.614 -0.590 RESID 40 (F): N 120.989 120.989 121.129 -0.140 RESID 40 (F): C 178.739 178.739 177.306 1.433 RESID 40 (F): CA 61.458 61.458 61.629 -0.171 RESID 40 (F): CB 37.571 37.571 38.804 -1.233 RESID 40 (F): H 8.736 8.736 8.880 -0.144 RESID 41 (S): N 114.834 114.834 114.595 0.239 RESID 41 (S): C 175.784 175.784 175.438 0.346 RESID 41 (S): CA 61.979 61.979 60.843 1.136 RESID 41 (S): H 8.329 8.329 8.004 0.325 RESID 42 (A): N 122.458 122.458 122.750 -0.292 RESID 42 (A): C 180.324 180.324 180.208 0.116 RESID 42 (A): CA 54.372 54.372 54.655 -0.283 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.438 0.230 RESID 44 (S): C 174.789 174.789 174.239 0.550 RESID 44 (S): CA 57.032 57.032 57.079 -0.047 RESID 44 (S): CB 62.801 62.801 63.071 -0.270 RESID 44 (S): H 7.079 7.079 7.281 -0.202 RESID 45 (E): N 125.622 125.622 123.668 1.954 RESID 45 (E): C 178.227 178.227 177.667 0.560 RESID 45 (E): CA 57.752 57.752 57.545 0.207 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.190 -0.175 RESID 46 (G): N 115.828 115.828 112.292 3.536 RESID 46 (G): C 174.318 174.318 173.758 0.560 RESID 46 (G): CA 45.438 45.438 45.262 0.176 RESID 46 (G): H 9.212 9.212 8.574 0.638 RESID 47 (A): N 120.284 120.284 124.914 -4.630 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 52.039 0.660 RESID 47 (A): CB 19.291 19.291 19.458 -0.167 RESID 47 (A): H 7.416 7.416 7.506 -0.090 RESID 48 (T): N 109.449 109.449 116.105 -6.656 RESID 48 (T): C 174.625 174.625 174.729 -0.104 RESID 48 (T): CA 59.499 59.499 60.190 -0.691 RESID 48 (T): CB 68.913 68.913 68.363 0.550 RESID 48 (T): H 8.718 8.718 8.089 0.629 RESID 49 (P): C 176.943 176.943 178.480 -1.537 RESID 49 (P): CA 66.751 66.751 66.343 0.409 RESID 49 (P): CB 29.736 29.736 31.664 -1.928 RESID 50 (Q): N 116.424 116.424 117.310 -0.886 RESID 50 (Q): C 178.919 178.919 177.981 0.938 RESID 50 (Q): CA 59.693 59.693 59.012 0.681 RESID 50 (Q): CB 28.084 28.084 27.994 0.090 RESID 50 (Q): H 8.342 8.342 8.244 0.098 RESID 51 (D): N 120.826 120.826 120.775 0.051 RESID 51 (D): C 178.224 178.224 179.037 -0.813 RESID 51 (D): CA 57.228 57.228 57.340 -0.112 RESID 51 (D): CB 40.617 40.617 40.474 0.143 RESID 51 (D): H 7.919 7.919 7.726 0.193 RESID 52 (L): N 120.317 120.317 119.913 0.404 RESID 52 (L): C 178.982 178.982 178.987 -0.005 RESID 52 (L): CA 57.690 57.690 58.099 -0.409 RESID 52 (L): CB 39.442 39.442 41.739 -2.297 RESID 52 (L): H 8.039 8.039 8.315 -0.276 RESID 53 (N): N 118.163 118.163 117.441 0.722 RESID 53 (N): C 178.149 178.149 177.625 0.524 RESID 53 (N): CA 56.040 56.040 56.158 -0.118 RESID 53 (N): CB 36.716 36.716 38.468 -1.752 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.023 2.160 RESID 54 (T): C 177.093 177.093 176.853 0.240 RESID 54 (T): CA 66.747 66.747 66.847 -0.100 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 8.003 0.359 RESID 55 (M): N 120.374 120.374 120.283 0.091 RESID 55 (M): C 179.477 179.477 179.389 0.088 RESID 55 (M): CA 59.922 59.922 59.549 0.373 RESID 55 (M): CB 32.091 32.091 32.538 -0.448 RESID 55 (M): H 7.905 7.905 7.986 -0.081 RESID 56 (L): N 121.034 121.034 120.987 0.047 RESID 56 (L): C 178.977 178.977 179.090 -0.113 RESID 56 (L): CA 57.690 57.690 58.170 -0.480 RESID 56 (L): CB 40.223 40.223 41.414 -1.191 RESID 56 (L): H 8.525 8.525 8.058 0.467 RESID 57 (N): N 116.447 116.447 117.470 -1.023 RESID 57 (N): C 177.102 177.102 177.342 -0.240 RESID 57 (N): CA 54.773 54.773 56.329 -1.556 RESID 57 (N): CB 37.490 37.490 38.656 -1.166 RESID 57 (N): H 8.375 8.375 8.561 -0.186 RESID 58 (T): N 111.724 111.724 115.008 -3.284 RESID 58 (T): C 174.958 174.958 175.936 -0.978 RESID 58 (T): CA 63.653 63.653 65.281 -1.628 RESID 58 (T): CB 68.986 68.986 69.141 -0.156 RESID 58 (T): H 7.483 7.483 7.831 -0.348 RESID 59 (V): N 120.153 120.153 115.097 5.056 RESID 59 (V): C 175.994 175.994 177.001 -1.007 RESID 59 (V): CA 62.564 62.564 60.523 2.041 RESID 59 (V): CB 30.523 30.523 31.807 -1.284 RESID 59 (V): H 7.307 7.307 7.514 -0.207 RESID 60 (G): N 113.309 113.309 110.665 2.644 RESID 60 (G): C 174.472 174.472 175.311 -0.839 RESID 60 (G): CA 44.892 44.892 47.258 -2.366 RESID 60 (G): H 8.197 8.197 7.562 0.635 RESID 61 (G): N 108.981 108.981 108.489 0.492 RESID 61 (G): C 173.931 173.931 175.392 -1.461 RESID 61 (G): CA 44.938 44.938 46.014 -1.076 RESID 61 (G): H 8.205 8.205 8.392 -0.187 RESID 62 (H): N 119.423 119.423 122.210 -2.787 RESID 62 (H): CA 55.375 55.375 55.994 -0.619 RESID 62 (H): CB 28.338 28.338 27.742 0.595 RESID 62 (H): H 8.249 8.249 7.795 0.454 RESID 63 (Q): N 120.112 120.112 124.953 -4.841 RESID 63 (Q): C 178.619 178.619 177.510 1.109 RESID 63 (Q): CA 60.016 60.016 59.699 0.317 RESID 63 (Q): CB 27.470 27.470 28.950 -1.480 RESID 63 (Q): H 8.312 8.312 7.942 0.370 RESID 64 (A): N 122.070 122.070 121.771 0.299 RESID 64 (A): C 180.645 180.645 179.206 1.439 RESID 64 (A): CA 54.363 54.363 54.971 -0.608 RESID 64 (A): CB 16.830 16.830 18.078 -1.248 RESID 64 (A): H 8.646 8.646 8.425 0.221 RESID 65 (A): N 122.101 122.101 121.797 0.304 RESID 65 (A): C 179.165 179.165 179.229 -0.064 RESID 65 (A): CA 54.323 54.323 54.910 -0.587 RESID 65 (A): CB 17.403 17.403 18.418 -1.015 RESID 65 (A): H 7.938 7.938 8.228 -0.290 RESID 66 (M): N 115.922 115.922 118.942 -3.020 RESID 66 (M): C 179.437 179.437 178.041 1.396 RESID 66 (M): CA 56.210 56.210 58.994 -2.784 RESID 66 (M): CB 29.680 29.680 32.571 -2.891 RESID 66 (M): H 8.328 8.328 8.474 -0.146 RESID 67 (Q): N 120.598 120.598 119.338 1.260 RESID 67 (Q): C 178.374 178.374 178.200 0.174 RESID 67 (Q): CA 58.420 58.420 59.186 -0.766 RESID 67 (Q): CB 26.882 26.882 28.806 -1.924 RESID 67 (Q): H 8.174 8.174 8.227 -0.053 RESID 68 (M): N 119.693 119.693 118.691 1.002 RESID 68 (M): C 179.669 179.669 178.924 0.745 RESID 68 (M): CA 58.406 58.406 57.715 0.691 RESID 68 (M): CB 31.717 31.717 31.877 -0.160 RESID 68 (M): H 7.557 7.557 7.726 -0.169 RESID 69 (L): N 123.248 123.248 120.028 3.220 RESID 69 (L): C 178.454 178.454 178.929 -0.475 RESID 69 (L): CA 58.521 58.521 58.013 0.508 RESID 69 (L): CB 40.712 40.712 41.144 -0.432 RESID 69 (L): H 8.287 8.287 8.471 -0.184 RESID 70 (K): N 119.528 119.528 120.199 -0.671 RESID 70 (K): C 178.891 178.891 178.739 0.152 RESID 70 (K): CA 59.369 59.369 60.219 -0.850 RESID 70 (K): CB 30.800 30.800 32.259 -1.459 RESID 70 (K): H 8.306 8.306 8.352 -0.046 RESID 71 (E): N 119.059 119.059 117.749 1.310 RESID 71 (E): C 179.464 179.464 179.350 0.114 RESID 71 (E): CA 59.103 59.103 59.157 -0.054 RESID 71 (E): CB 28.395 28.395 29.188 -0.793 RESID 71 (E): H 8.163 8.163 7.930 0.233 RESID 72 (T): N 117.976 117.976 117.623 0.353 RESID 72 (T): C 175.916 175.916 176.446 -0.530 RESID 72 (T): CA 66.907 66.907 67.305 -0.398 RESID 72 (T): CB 68.163 68.163 68.743 -0.580 RESID 72 (T): H 7.794 7.794 7.722 0.072 RESID 73 (I): N 122.293 122.293 121.395 0.898 RESID 73 (I): C 176.844 176.844 177.597 -0.753 RESID 73 (I): CA 65.347 65.347 66.065 -0.718 RESID 73 (I): CB 37.020 37.020 37.902 -0.882 RESID 73 (I): H 8.260 8.260 8.512 -0.252 RESID 74 (N): N 116.956 116.956 117.633 -0.677 RESID 74 (N): C 178.642 178.642 177.423 1.219 RESID 74 (N): CA 55.588 55.588 56.545 -0.957 RESID 74 (N): CB 37.023 37.023 38.346 -1.323 RESID 74 (N): H 8.165 8.165 8.525 -0.360 RESID 75 (E): N 122.128 122.128 120.032 2.096 RESID 75 (E): C 179.549 179.549 178.746 0.803 RESID 75 (E): CA 58.896 58.896 59.524 -0.628 RESID 75 (E): CB 28.408 28.408 29.456 -1.048 RESID 75 (E): H 7.915 7.915 7.852 0.063 RESID 76 (E): N 120.857 120.857 118.754 2.103 RESID 76 (E): C 179.419 179.419 178.451 0.968 RESID 76 (E): CA 57.647 57.647 58.323 -0.676 RESID 76 (E): CB 26.078 26.078 28.377 -2.299 RESID 76 (E): H 8.090 8.090 8.096 -0.006 RESID 77 (A): N 124.318 124.318 121.293 3.025 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.437 54.437 54.875 -0.438 RESID 77 (A): CB 16.640 16.640 17.984 -1.344 RESID 77 (A): H 8.246 8.246 7.939 0.307 RESID 78 (A): N 119.667 119.667 120.168 -0.501 RESID 78 (A): C 181.374 181.374 180.247 1.127 RESID 78 (A): CA 54.261 54.261 54.665 -0.404 RESID 78 (A): CB 16.777 16.777 18.244 -1.468 RESID 78 (A): H 7.439 7.439 7.677 -0.238 RESID 79 (E): N 121.472 121.472 119.495 1.977 RESID 79 (E): C 178.435 178.435 178.323 0.112 RESID 79 (E): CA 58.099 58.099 58.991 -0.892 RESID 79 (E): CB 28.086 28.086 29.350 -1.264 RESID 79 (E): H 7.696 7.696 7.728 -0.032 RESID 80 (W): N 121.572 121.572 122.933 -1.361 RESID 80 (W): C 179.617 179.617 177.962 1.655 RESID 80 (W): CA 61.361 61.361 60.703 0.658 RESID 80 (W): CB 28.839 28.839 29.695 -0.856 RESID 80 (W): H 8.413 8.413 8.856 -0.443 RESID 81 (D): N 120.002 120.002 118.768 1.234 RESID 81 (D): C 178.558 178.558 178.362 0.196 RESID 81 (D): CA 57.136 57.136 56.858 0.278 RESID 81 (D): CB 38.951 38.951 40.379 -1.428 RESID 81 (D): H 8.161 8.161 8.172 -0.011 RESID 82 (R): N 121.010 121.010 118.671 2.339 RESID 82 (R): C 178.218 178.218 178.665 -0.447 RESID 82 (R): CA 58.773 58.773 58.274 0.499 RESID 82 (R): CB 29.605 29.605 30.033 -0.428 RESID 82 (R): H 7.766 7.766 7.391 0.375 RESID 83 (L): N 117.107 117.107 117.650 -0.543 RESID 83 (L): C 176.303 176.303 176.758 -0.455 RESID 83 (L): CA 54.728 54.728 56.468 -1.740 RESID 83 (L): CB 41.570 41.570 42.361 -0.791 RESID 83 (L): H 7.525 7.525 7.698 -0.173 RESID 84 (H): N 117.358 117.358 115.680 1.678 RESID 84 (H): CA 52.667 52.667 52.726 -0.059 RESID 84 (H): CB 26.492 26.492 28.764 -2.272 RESID 84 (H): H 7.603 7.603 7.715 -0.112 RESID 85 (P): C 177.121 177.121 176.668 0.453 RESID 85 (P): CA 62.693 62.693 62.450 0.242 RESID 85 (P): CB 30.970 30.970 32.250 -1.280 RESID 86 (V): N 121.059 121.059 119.995 1.064 RESID 86 (V): C 176.303 176.303 175.362 0.941 RESID 86 (V): CA 61.702 61.702 62.600 -0.898 RESID 86 (V): CB 31.957 31.957 32.203 -0.245 RESID 86 (V): H 8.126 8.126 8.244 -0.118 RESID 87 (H): N 125.415 125.415 125.484 -0.069 RESID 87 (H): CA 55.425 55.425 55.474 -0.049 RESID 87 (H): CB 29.192 29.192 30.791 -1.599 RESID 87 (H): H 8.746 8.746 8.422 0.324 RESID 88 (A): N 127.648 127.648 128.277 -0.629 RESID 88 (A): C 177.480 177.480 177.887 -0.407 RESID 88 (A): CA 51.855 51.855 52.546 -0.691 RESID 88 (A): CB 18.400 18.400 19.476 -1.076 RESID 88 (A): H 8.377 8.377 8.451 -0.074 RESID 89 (G): N 109.302 109.302 109.064 0.238 RESID 89 (G): C 171.236 171.236 172.935 -1.699 RESID 89 (G): CA 43.948 43.948 44.066 -0.118 RESID 89 (G): H 7.929 7.929 8.211 -0.282 RESID 90 (P): C 176.953 176.953 176.252 0.701 RESID 90 (P): CA 62.511 62.511 62.516 -0.004 RESID 90 (P): CB 31.228 31.228 32.462 -1.234 RESID 91 (I): N 122.181 122.181 122.077 0.104 RESID 91 (I): C 175.776 175.776 176.105 -0.329 RESID 91 (I): CA 59.711 59.711 59.734 -0.023 RESID 91 (I): CB 37.679 37.679 37.871 -0.192 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.556 0.190 RESID 92 (A): C 175.049 175.049 176.947 -1.898 RESID 92 (A): CA 50.054 50.054 50.921 -0.867 RESID 92 (A): CB 17.059 17.059 18.508 -1.449 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.167 0.998 RESID 93 (P): CA 63.580 63.580 64.472 -0.893 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.729 8.546 RESID 94 (G): C 174.269 174.269 173.890 0.379 RESID 94 (G): CA 44.895 44.895 44.943 -0.048 RESID 94 (G): H 8.610 8.610 8.150 0.460 RESID 95 (Q): N 120.052 120.052 118.495 1.557 RESID 95 (Q): C 175.195 175.195 175.159 0.036 RESID 95 (Q): CA 54.175 54.175 54.167 0.007 RESID 95 (Q): CB 28.925 28.925 31.175 -2.250 RESID 95 (Q): H 7.785 7.785 7.898 -0.113 RESID 96 (M): N 121.572 121.572 120.280 1.292 RESID 96 (M): C 176.072 176.072 175.490 0.582 RESID 96 (M): CA 54.297 54.297 54.237 0.060 RESID 96 (M): CB 33.491 33.491 35.188 -1.697 RESID 96 (M): H 8.414 8.414 8.381 0.033 RESID 97 (R): N 123.907 123.907 126.852 -2.945 RESID 97 (R): C 174.875 174.875 175.839 -0.964 RESID 97 (R): CA 54.851 54.851 56.551 -1.700 RESID 97 (R): CB 29.102 29.102 31.462 -2.360 RESID 97 (R): H 8.664 8.664 8.580 0.084 RESID 98 (E): N 123.482 123.482 125.044 -1.562 RESID 98 (E): C 174.698 174.698 175.173 -0.475 RESID 98 (E): CA 53.830 53.830 54.869 -1.039 RESID 98 (E): CB 28.870 28.870 29.764 -0.894 RESID 98 (E): H 8.642 8.642 8.733 -0.091 RESID 99 (P): C 177.311 177.311 176.519 0.792 RESID 99 (P): CA 62.255 62.255 62.053 0.202 RESID 100 (R): N 122.208 122.208 120.570 1.638 RESID 100 (R): C 178.541 178.541 178.553 -0.012 RESID 100 (R): CA 52.801 52.801 55.169 -2.368 RESID 100 (R): CB 29.642 29.642 31.796 -2.154 RESID 100 (R): H 9.697 9.697 8.604 1.093 RESID 101 (G): N 117.170 117.170 109.273 7.897 RESID 101 (G): C 176.082 176.082 176.106 -0.024 RESID 101 (G): CA 48.020 48.020 47.395 0.625 RESID 101 (G): H 11.573 11.573 9.225 2.348 RESID 102 (S): N 115.094 115.094 115.562 -0.468 RESID 102 (S): C 176.937 176.937 175.821 1.116 RESID 102 (S): CA 60.434 60.434 61.147 -0.713 RESID 102 (S): CB 61.273 61.273 62.280 -1.007 RESID 102 (S): H 9.196 9.196 8.425 0.771 RESID 103 (D): N 123.328 123.328 123.794 -0.466 RESID 103 (D): C 179.792 179.792 178.080 1.712 RESID 103 (D): CA 56.436 56.436 57.049 -0.613 RESID 103 (D): CB 40.620 40.620 40.392 0.228 RESID 103 (D): H 7.310 7.310 7.359 -0.050 RESID 104 (I): N 126.102 126.102 119.032 7.070 RESID 104 (I): C 172.720 172.720 176.524 -3.804 RESID 104 (I): CA 65.307 65.307 64.018 1.289 RESID 104 (I): CB 35.733 35.733 37.456 -1.723 RESID 104 (I): H 7.372 7.372 7.466 -0.094 RESID 105 (A): N 112.554 112.554 118.251 -5.697 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.638 -1.538 RESID 105 (A): CB 17.583 17.583 19.135 -1.552 RESID 105 (A): H 6.904 6.904 7.559 -0.655 RESID 106 (G): N 102.538 102.538 106.870 -4.332 RESID 106 (G): C 173.806 173.806 175.576 -1.770 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.271 -0.373 RESID 107 (T): N 113.544 113.544 114.899 -1.355 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.995 -1.479 RESID 107 (T): CB 68.163 68.163 68.909 -0.746 RESID 107 (T): H 8.163 8.163 7.930 0.233 RESID 108 (T): N 106.573 106.573 111.984 -5.411 RESID 108 (T): C 173.268 173.268 173.972 -0.704 RESID 108 (T): CA 60.605 60.605 61.743 -1.138 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 116.144 -3.608 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.919 -0.859 RESID 110 (T): N 113.004 113.004 116.831 -3.827 RESID 110 (T): C 175.876 175.876 175.449 0.427 RESID 110 (T): CA 59.162 59.162 61.644 -2.482 RESID 110 (T): CB 70.769 70.769 70.220 0.549 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.729 -2.762 RESID 111 (L): C 178.174 178.174 178.231 -0.057 RESID 111 (L): CA 56.860 56.860 58.109 -1.250 RESID 111 (L): CB 39.984 39.984 41.518 -1.534 RESID 111 (L): H 8.741 8.741 8.601 0.140 RESID 112 (Q): N 116.024 116.024 117.822 -1.798 RESID 112 (Q): C 179.694 179.694 177.917 1.777 RESID 112 (Q): CA 59.104 59.104 59.691 -0.587 RESID 112 (Q): CB 26.831 26.831 27.738 -0.907 RESID 112 (Q): H 8.081 8.081 8.726 -0.645 RESID 113 (E): N 121.141 121.141 118.632 2.509 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.338 -0.980 RESID 113 (E): CB 28.283 28.283 28.661 -0.378 RESID 113 (E): H 7.593 7.593 8.475 -0.882 RESID 114 (Q): N 118.198 118.198 119.590 -1.392 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.373 0.210 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.200 -0.267 RESID 115 (I): N 118.448 118.448 120.045 -1.597 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.964 0.191 RESID 115 (I): CB 37.279 37.279 37.738 -0.459 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.986 3.316 RESID 116 (G): C 176.050 176.050 176.775 -0.725 RESID 116 (G): CA 46.771 46.771 46.913 -0.142 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.464 -1.588 RESID 117 (W): C 178.942 178.942 178.245 0.697 RESID 117 (W): CA 61.621 61.621 59.696 1.925 RESID 117 (W): CB 26.857 26.857 29.303 -2.446 RESID 117 (W): H 8.199 8.199 8.045 0.154 RESID 118 (M): N 116.528 116.528 117.663 -1.135 RESID 118 (M): C 177.384 177.384 177.275 0.109 RESID 118 (M): CA 59.275 59.275 58.843 0.432 RESID 118 (M): CB 33.959 33.959 33.060 0.898 RESID 118 (M): H 8.442 8.442 8.352 0.090 RESID 119 (T): N 105.036 105.036 109.360 -4.324 RESID 119 (T): C 173.698 173.698 174.458 -0.760 RESID 119 (T): CA 60.667 60.667 61.499 -0.832 RESID 119 (T): CB 69.513 69.513 69.626 -0.113 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.751 0.077 RESID 120 (H): CA 56.865 56.865 57.145 -0.280 RESID 120 (H): CB 28.064 28.064 31.158 -3.094 RESID 120 (H): H 7.160 7.160 7.761 -0.601 RESID 121 (N): N 119.862 119.862 120.532 -0.670 RESID 121 (N): C 172.676 172.676 173.924 -1.248 RESID 121 (N): CA 48.832 48.832 51.200 -2.369 RESID 121 (N): CB 39.097 39.097 38.415 0.682 RESID 121 (N): H 7.310 7.310 7.663 -0.353 RESID 123 (P): C 177.534 177.534 176.295 1.239 RESID 123 (P): CA 63.741 63.741 63.275 0.466 RESID 123 (P): CB 31.775 31.775 32.222 -0.448 RESID 124 (I): N 122.925 122.925 122.353 0.572 RESID 124 (I): C 176.283 176.283 174.704 1.579 RESID 124 (I): CA 58.730 58.730 58.066 0.665 RESID 124 (I): CB 37.233 37.233 38.404 -1.171 RESID 124 (I): H 8.174 8.174 8.556 -0.382 RESID 125 (P): C 176.868 176.868 176.954 -0.086 RESID 125 (P): CA 62.385 62.385 62.004 0.381 RESID 125 (P): CB 27.782 27.782 30.039 -2.257 RESID 126 (V): N 116.272 116.272 119.083 -2.811 RESID 126 (V): C 176.584 176.584 177.219 -0.635 RESID 126 (V): CA 65.369 65.369 65.546 -0.177 RESID 126 (V): CB 29.835 29.835 30.662 -0.827 RESID 126 (V): H 8.968 8.968 8.046 0.922 RESID 127 (G): N 106.453 106.453 108.276 -1.823 RESID 127 (G): C 174.703 174.703 175.620 -0.917 RESID 127 (G): CA 46.759 46.759 47.247 -0.488 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.051 -0.392 RESID 128 (E): C 179.564 179.564 178.781 0.783 RESID 128 (E): CA 57.803 57.803 58.962 -1.159 RESID 128 (E): CB 28.427 28.427 29.477 -1.050 RESID 128 (E): H 7.491 7.491 7.570 -0.079 RESID 129 (I): N 121.519 121.519 120.074 1.445 RESID 129 (I): C 176.160 176.160 177.315 -1.155 RESID 129 (I): CA 64.796 64.796 64.942 -0.146 RESID 129 (I): CB 37.048 37.048 37.556 -0.508 RESID 129 (I): H 7.994 7.994 7.935 0.059 RESID 130 (Y): N 117.160 117.160 119.464 -2.304 RESID 130 (Y): C 178.253 178.253 177.086 1.167 RESID 130 (Y): CA 55.169 55.169 59.824 -4.655 RESID 130 (Y): CB 35.832 35.832 37.795 -1.963 RESID 130 (Y): H 7.161 7.161 7.631 -0.470 RESID 131 (K): N 116.788 116.788 119.504 -2.716 RESID 131 (K): C 177.725 177.725 178.573 -0.848 RESID 131 (K): CA 59.987 59.987 59.775 0.212 RESID 131 (K): CB 31.065 31.065 32.159 -1.094 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.652 -1.626 RESID 132 (R): C 179.174 179.174 178.758 0.416 RESID 132 (R): CA 59.443 59.443 59.581 -0.138 RESID 132 (R): CB 28.352 28.352 30.024 -1.672 RESID 132 (R): H 7.443 7.443 7.769 -0.326 RESID 133 (W): N 122.221 122.221 118.545 3.676 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.964 57.964 58.852 -0.888 RESID 133 (W): CB 28.473 28.473 28.589 -0.116 RESID 133 (W): H 7.838 7.838 7.540 0.298 RESID 134 (I): N 119.651 119.651 120.006 -0.355 RESID 134 (I): C 178.206 178.206 178.263 -0.057 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.461 -0.562 RESID 134 (I): H 8.356 8.356 7.912 0.444 RESID 135 (I): N 121.563 121.563 120.018 1.545 RESID 135 (I): C 178.458 178.458 178.083 0.375 RESID 135 (I): CA 65.746 65.746 65.368 0.378 RESID 135 (I): CB 36.587 36.587 37.689 -1.102 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.920 1.990 RESID 136 (L): C 180.667 180.667 178.838 1.829 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.218 -0.023 RESID 137 (G): N 108.300 108.300 106.763 1.537 RESID 137 (G): C 175.559 175.559 176.133 -0.574 RESID 137 (G): CA 47.114 47.114 47.154 -0.040 RESID 137 (G): H 8.104 8.104 7.995 0.109 RESID 138 (L): N 123.101 123.101 122.551 0.550 RESID 138 (L): C 178.850 178.850 178.645 0.205 RESID 138 (L): CA 57.568 57.568 57.751 -0.183 RESID 138 (L): CB 40.986 40.986 41.592 -0.606 RESID 138 (L): H 9.333 9.333 8.331 1.002 RESID 139 (N): N 117.852 117.852 117.659 0.193 RESID 139 (N): C 177.742 177.742 177.369 0.373 RESID 139 (N): CA 56.533 56.533 56.527 0.006 RESID 139 (N): CB 38.540 38.540 38.356 0.184 RESID 139 (N): H 8.600 8.600 8.322 0.278 RESID 140 (K): N 119.693 119.693 120.553 -0.860 RESID 140 (K): C 178.941 178.941 179.065 -0.124 RESID 140 (K): CA 59.532 59.532 58.480 1.052 RESID 140 (K): CB 31.590 31.590 31.995 -0.405 RESID 140 (K): H 7.498 7.498 7.564 -0.066 RESID 141 (I): N 120.496 120.496 120.491 0.005 RESID 141 (I): C 178.242 178.242 177.532 0.710 RESID 141 (I): CA 64.715 64.715 65.552 -0.838 RESID 141 (I): CB 37.361 37.361 38.058 -0.697 RESID 141 (I): H 7.830 7.830 7.841 -0.011 RESID 142 (V): N 118.907 118.907 121.078 -2.171 RESID 142 (V): C 178.837 178.837 177.941 0.896 RESID 142 (V): CA 65.073 65.073 66.001 -0.928 RESID 142 (V): CB 30.815 30.815 32.036 -1.221 RESID 142 (V): H 8.405 8.405 8.234 0.171 RESID 143 (R): N 118.053 118.053 118.119 -0.066 RESID 143 (R): C 177.905 177.905 178.334 -0.429 RESID 143 (R): CA 57.985 57.985 58.838 -0.853 RESID 143 (R): CB 29.022 29.022 30.461 -1.439 RESID 143 (R): H 7.497 7.497 8.006 -0.509 RESID 144 (M): N 117.938 117.938 117.595 0.343 RESID 144 (M): C 177.038 177.038 177.015 0.023 RESID 144 (M): CA 57.002 57.002 57.546 -0.544 RESID 144 (M): CB 31.937 31.937 33.832 -1.895 RESID 144 (M): H 7.794 7.794 7.785 0.009 RESID 145 (Y): N 117.996 117.996 118.022 -0.026 RESID 145 (Y): C 175.823 175.823 174.004 1.819 RESID 145 (Y): CA 58.392 58.392 60.028 -1.636 RESID 145 (Y): CB 38.055 38.055 37.070 0.985 RESID 145 (Y): H 7.957 7.957 8.438 -0.481 RESID 146 (S): N 117.703 117.703 115.999 1.704 RESID 146 (S): CA 55.843 55.843 56.574 -0.731 RESID 146 (S): CB 62.819 62.819 64.441 -1.622 RESID 146 (S): H 7.816 7.816 7.627 0.189 RESID 147 (P): C 177.307 177.307 175.389 1.918 RESID 147 (P): CA 62.982 62.982 62.765 0.217 RESID 147 (P): CB 31.105 31.105 32.485 -1.380 RESID 148 (T): N 114.189 114.189 111.147 3.042 RESID 148 (T): C 174.384 174.384 173.025 1.359 RESID 148 (T): CA 61.754 61.754 60.984 0.770 RESID 148 (T): CB 69.126 69.126 71.279 -2.153 RESID 148 (T): H 8.243 8.243 8.289 -0.046 RESID 149 (S): N 118.039 118.039 116.935 1.104 RESID 149 (S): C 176.049 176.049 172.377 3.672 RESID 149 (S): CA 57.084 57.084 58.551 -1.467 RESID 149 (S): CB 63.773 63.773 64.076 -0.304 RESID 149 (S): H 8.209 8.209 8.560 -0.351 RESID 150 (I): N 123.218 123.218 119.887 3.331 RESID 150 (I): C 175.838 175.838 174.337 1.501 RESID 150 (I): CA 61.409 61.409 61.812 -0.404 RESID 150 (I): CB 37.304 37.304 37.948 -0.644 RESID 150 (I): H 8.462 8.462 8.158 0.304 RESID 151 (L): N 120.025 120.025 123.705 -3.680 RESID 151 (L): C 177.716 177.716 176.520 1.196 RESID 151 (L): CA 56.064 56.064 57.543 -1.479 RESID 151 (L): CB 40.557 40.557 41.463 -0.906 RESID 151 (L): H 7.571 7.571 8.069 -0.498 RESID 152 (D): N 116.908 116.908 113.139 3.769 RESID 152 (D): C 175.895 175.895 175.632 0.263 RESID 152 (D): CA 53.746 53.746 53.075 0.671 RESID 152 (D): CB 41.286 41.286 40.085 1.201 RESID 152 (D): H 7.630 7.630 8.356 -0.726 RESID 153 (I): N 122.319 122.319 123.913 -1.594 RESID 153 (I): C 173.853 173.853 174.795 -0.942 RESID 153 (I): CA 59.638 59.638 60.870 -1.232 RESID 153 (I): CB 34.747 34.747 35.827 -1.080 RESID 153 (I): H 7.403 7.403 7.436 -0.033 RESID 154 (R): N 124.387 124.387 126.064 -1.677 RESID 154 (R): C 175.827 175.827 175.112 0.715 RESID 154 (R): CA 53.765 53.765 53.965 -0.200 RESID 154 (R): CB 31.680 31.680 32.707 -1.027 RESID 154 (R): H 8.139 8.139 7.900 0.239 RESID 155 (Q): N 127.249 127.249 125.472 1.777 RESID 155 (Q): C 177.138 177.138 176.281 0.857 RESID 155 (Q): CA 55.402 55.402 56.189 -0.787 RESID 155 (Q): CB 26.369 26.369 29.022 -2.653 RESID 155 (Q): H 7.672 7.672 7.668 0.004 RESID 156 (G): N 116.938 116.938 113.553 3.385 RESID 156 (G): C 173.487 173.487 174.875 -1.388 RESID 156 (G): CA 44.636 44.636 43.374 1.262 RESID 156 (G): H 9.758 9.758 8.921 0.837 RESID 157 (P): C 177.032 177.032 177.523 -0.491 RESID 157 (P): CA 65.230 65.230 64.687 0.543 RESID 157 (P): CB 29.734 29.734 32.161 -2.427 RESID 158 (K): N 115.461 115.461 117.045 -1.584 RESID 158 (K): C 175.647 175.647 175.810 -0.163 RESID 158 (K): CA 53.583 53.583 55.263 -1.680 RESID 158 (K): CB 31.253 31.253 33.159 -1.906 RESID 158 (K): H 8.450 8.450 8.010 0.440 RESID 159 (E): N 126.095 126.095 121.470 4.625 RESID 159 (E): C 174.613 174.613 174.852 -0.239 RESID 159 (E): CA 53.043 53.043 53.669 -0.626 RESID 159 (E): CB 30.960 30.960 30.351 0.609 RESID 159 (E): H 6.953 6.953 7.572 -0.619 RESID 160 (P): C 177.565 177.565 176.967 0.598 RESID 160 (P): CA 62.981 62.981 63.220 -0.239 RESID 160 (P): CB 31.564 31.564 32.135 -0.570 RESID 161 (F): N 128.287 128.287 124.888 3.399 RESID 161 (F): C 176.802 176.802 176.920 -0.118 RESID 161 (F): CA 62.535 62.535 62.383 0.152 RESID 161 (F): CB 38.448 38.448 39.757 -1.309 RESID 161 (F): H 9.394 9.394 9.166 0.228 RESID 162 (R): N 116.012 116.012 117.458 -1.446 RESID 162 (R): C 177.306 177.306 177.819 -0.513 RESID 162 (R): CA 59.309 59.309 59.099 0.210 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.971 8.971 8.281 0.690 RESID 163 (D): N 119.311 119.311 120.289 -0.978 RESID 163 (D): C 178.200 178.200 177.700 0.500 RESID 163 (D): CA 56.674 56.674 56.544 0.130 RESID 163 (D): CB 39.404 39.404 40.776 -1.372 RESID 163 (D): H 6.904 6.904 7.728 -0.824 RESID 164 (Y): N 124.751 124.751 121.824 2.927 RESID 164 (Y): C 175.827 175.827 177.617 -1.790 RESID 164 (Y): CA 59.022 59.022 60.894 -1.872 RESID 164 (Y): CB 37.334 37.334 38.215 -0.881 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.885 1.566 RESID 165 (V): C 177.809 177.809 177.708 0.101 RESID 165 (V): CA 65.890 65.890 66.811 -0.921 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.979 0.220 RESID 166 (D): N 117.911 117.911 119.449 -1.538 RESID 166 (D): C 178.810 178.810 178.599 0.211 RESID 166 (D): CA 57.211 57.211 57.396 -0.185 RESID 166 (D): CB 40.419 40.419 40.593 -0.174 RESID 166 (D): H 7.436 7.436 7.766 -0.330 RESID 167 (R): N 119.417 119.417 119.467 -0.050 RESID 167 (R): C 178.956 178.956 178.682 0.274 RESID 167 (R): CA 59.500 59.500 58.885 0.615 RESID 167 (R): CB 29.748 29.748 29.759 -0.011 RESID 167 (R): H 7.846 7.846 7.928 -0.082 RESID 168 (F): N 124.802 124.802 121.529 3.273 RESID 168 (F): C 177.173 177.173 177.070 0.103 RESID 168 (F): CA 61.738 61.738 61.891 -0.153 RESID 168 (F): CB 38.397 38.397 38.752 -0.355 RESID 168 (F): H 8.937 8.937 8.569 0.368 RESID 169 (Y): N 116.773 116.773 119.535 -2.762 RESID 169 (Y): C 178.933 178.933 177.316 1.617 RESID 169 (Y): CA 62.795 62.795 61.726 1.069 RESID 169 (Y): CB 36.463 36.463 38.574 -2.111 RESID 169 (Y): H 8.588 8.588 8.712 -0.124 RESID 170 (K): N 121.137 121.137 119.591 1.546 RESID 170 (K): C 179.460 179.460 178.965 0.495 RESID 170 (K): CA 59.469 59.469 59.849 -0.380 RESID 170 (K): CB 31.416 31.416 32.309 -0.893 RESID 170 (K): H 8.188 8.188 8.337 -0.149 RESID 171 (T): N 117.164 117.164 116.301 0.863 RESID 171 (T): C 175.757 175.757 176.542 -0.785 RESID 171 (T): CA 65.985 65.985 66.179 -0.194 RESID 171 (T): CB 67.866 67.866 68.653 -0.787 RESID 171 (T): H 7.593 7.593 7.851 -0.258 RESID 172 (L): N 122.652 122.652 122.565 0.087 RESID 172 (L): C 178.272 178.272 178.001 0.271 RESID 172 (L): CA 57.093 57.093 57.434 -0.341 RESID 172 (L): CB 41.061 41.061 41.394 -0.333 RESID 172 (L): H 7.822 7.822 8.038 -0.216 RESID 173 (R): N 116.836 116.836 117.998 -1.162 RESID 173 (R): C 177.861 177.861 177.608 0.253 RESID 173 (R): CA 57.454 57.454 58.297 -0.843 RESID 173 (R): CB 28.836 28.836 29.699 -0.863 RESID 173 (R): H 7.868 7.868 7.885 -0.017 RESID 174 (A): N 122.072 122.072 119.179 2.893 RESID 174 (A): C 178.754 178.754 177.266 1.488 RESID 174 (A): CA 53.140 53.140 52.291 0.849 RESID 174 (A): CB 17.696 17.696 19.098 -1.402 RESID 174 (A): H 7.502 7.502 7.243 0.259 RESID 175 (E): N 118.608 118.608 119.432 -0.824 RESID 175 (E): CA 56.862 56.862 55.543 1.319 RESID 175 (E): CB 29.061 29.061 30.547 -1.486 RESID 175 (E): H 7.891 7.891 7.353 0.538 RESID 176 (Q): C 176.010 176.010 174.654 1.356 RESID 176 (Q): CA 55.871 55.871 54.719 1.152 RESID 176 (Q): CB 27.612 27.612 26.893 0.719 RESID 177 (A): N 123.211 123.211 125.111 -1.900 RESID 177 (A): C 177.935 177.935 175.757 2.178 RESID 177 (A): CA 52.492 52.492 50.730 1.762 RESID 177 (A): CB 18.267 18.267 21.298 -3.031 RESID 177 (A): H 7.910 7.910 7.772 0.138 RESID 178 (S): N 114.405 114.405 114.432 -0.027 RESID 178 (S): C 174.829 174.829 176.228 -1.399 RESID 178 (S): CA 57.818 57.818 58.273 -0.455 RESID 178 (S): CB 63.324 63.324 64.257 -0.933 RESID 178 (S): H 8.050 8.050 8.457 -0.407 RESID 179 (Q): N 121.601 121.601 123.106 -1.505 RESID 179 (Q): CA 56.477 56.477 59.333 -2.856 RESID 179 (Q): CB 28.612 28.612 28.722 -0.110 RESID 179 (Q): H 8.387 8.387 9.066 -0.679 RESID 182 (K): C 177.038 177.038 178.832 -1.794 RESID 183 (N): N 119.440 119.440 118.902 0.538 RESID 183 (N): C 175.535 175.535 177.092 -1.557 RESID 183 (N): CA 53.510 53.510 56.059 -2.549 RESID 183 (N): CB 38.063 38.063 38.282 -0.220 RESID 183 (N): H 8.361 8.361 8.302 0.059 RESID 184 (A): N 123.874 123.874 122.117 1.757 RESID 184 (A): C 178.395 178.395 179.451 -1.056 RESID 184 (A): CA 53.252 53.252 55.082 -1.830 RESID 184 (A): CB 18.013 18.013 18.284 -0.271 RESID 184 (A): H 8.113 8.113 7.616 0.497 RESID 185 (A): N 122.374 122.374 121.246 1.128 RESID 185 (A): C 179.011 179.011 179.391 -0.380 RESID 185 (A): CA 52.991 52.991 55.583 -2.592 RESID 185 (A): CB 17.509 17.509 18.442 -0.933 RESID 185 (A): H 8.228 8.228 7.847 0.381 RESID 186 (T): N 114.868 114.868 111.387 3.481 RESID 186 (T): C 175.524 175.524 176.598 -1.074 RESID 186 (T): CA 64.805 64.805 65.910 -1.105 RESID 186 (T): CB 68.599 68.599 68.817 -0.218 RESID 186 (T): H 8.065 8.065 8.012 0.053 RESID 187 (E): N 120.429 120.429 121.062 -0.633 RESID 187 (E): C 177.966 177.966 177.773 0.193 RESID 187 (E): CA 59.121 59.121 58.602 0.519 RESID 187 (E): CB 28.388 28.388 30.291 -1.903 RESID 187 (E): H 8.501 8.501 8.155 0.346 RESID 188 (T): N 113.138 113.138 109.997 3.141 RESID 188 (T): C 176.432 176.432 175.873 0.559 RESID 188 (T): CA 64.518 64.518 63.372 1.146 RESID 188 (T): CB 68.412 68.412 70.456 -2.044 RESID 188 (T): H 7.655 7.655 8.182 -0.527 RESID 189 (L): N 123.675 123.675 124.827 -1.152 RESID 189 (L): C 177.464 177.464 177.701 -0.237 RESID 189 (L): CA 57.020 57.020 57.924 -0.904 RESID 189 (L): CB 41.061 41.061 41.741 -0.680 RESID 189 (L): H 7.774 7.774 7.775 -0.001 RESID 190 (L): N 119.986 119.986 119.340 0.646 RESID 190 (L): C 180.380 180.380 177.873 2.507 RESID 190 (L): CA 57.020 57.020 57.337 -0.317 RESID 190 (L): CB 40.622 40.622 41.242 -0.620 RESID 190 (L): H 7.555 7.555 7.630 -0.075 RESID 191 (V): N 117.204 117.204 114.636 2.568 RESID 191 (V): C 177.419 177.419 178.817 -1.398 RESID 191 (V): CA 65.633 65.633 65.382 0.251 RESID 191 (V): CB 30.956 30.956 31.704 -0.748 RESID 191 (V): H 7.362 7.362 7.442 -0.080 RESID 192 (Q): N 117.410 117.410 121.345 -3.935 RESID 192 (Q): C 177.688 177.688 177.704 -0.016 RESID 192 (Q): CA 58.390 58.390 58.563 -0.173 RESID 192 (Q): CB 27.993 27.993 28.624 -0.631 RESID 192 (Q): H 7.833 7.833 8.568 -0.735 RESID 193 (N): N 115.828 115.828 115.263 0.565 RESID 193 (N): C 174.885 174.885 173.960 0.925 RESID 193 (N): CA 52.412 52.412 52.780 -0.368 RESID 193 (N): CB 37.762 37.762 39.207 -1.445 RESID 193 (N): H 7.754 7.754 8.434 -0.680 RESID 194 (A): N 124.973 124.973 122.613 2.360 RESID 194 (A): C 175.707 175.707 176.784 -1.077 RESID 194 (A): CA 51.299 51.299 51.931 -0.632 RESID 194 (A): CB 17.899 17.899 19.616 -1.717 RESID 194 (A): H 7.223 7.223 7.470 -0.247 RESID 195 (N): N 119.681 119.681 119.733 -0.052 RESID 195 (N): C 172.979 172.979 175.364 -2.385 RESID 195 (N): CA 50.977 50.977 52.227 -1.250 RESID 195 (N): CB 34.826 34.826 37.668 -2.842 RESID 195 (N): H 8.998 8.998 8.258 0.740 RESID 196 (P): C 178.957 178.957 178.175 0.782 RESID 196 (P): CA 66.313 66.313 66.032 0.281 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.230 -0.258 RESID 197 (D): C 179.114 179.114 178.264 0.850 RESID 197 (D): CA 56.882 56.882 56.288 0.594 RESID 197 (D): CB 40.323 40.323 40.731 -0.408 RESID 197 (D): H 7.626 7.626 9.193 -1.567 RESID 198 (C): N 116.920 116.920 120.013 -3.093 RESID 198 (C): C 176.548 176.548 176.000 0.548 RESID 198 (C): CA 63.112 63.112 61.540 1.572 RESID 198 (C): CB 27.065 27.065 27.721 -0.656 RESID 198 (C): H 8.484 8.484 7.987 0.497 RESID 199 (K): N 122.047 122.047 121.158 0.889 RESID 199 (K): C 178.115 178.115 178.574 -0.459 RESID 199 (K): CA 60.964 60.964 60.107 0.857 RESID 199 (K): CB 31.374 31.374 32.383 -1.010 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.654 0.714 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.761 0.458 RESID 200 (T): CB 68.305 68.305 68.407 -0.102 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.418 -1.246 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.714 -0.625 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.413 0.951 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.032 -0.523 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.225 -1.659 RESID 205 (L): C 178.468 178.468 177.509 0.959 RESID 205 (L): CA 55.890 55.890 54.101 1.789 RESID 205 (L): CB 41.396 41.396 42.804 -1.408 RESID 205 (L): H 7.325 7.325 7.183 0.142 RESID 206 (G): N 104.977 104.977 107.510 -2.533 RESID 206 (G): C 171.732 171.732 175.022 -3.290 RESID 206 (G): CA 43.912 43.912 44.289 -0.377 RESID 206 (G): H 7.392 7.392 8.399 -1.007 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.103 -1.159 RESID 208 (G): N 109.990 109.990 106.981 3.009 RESID 208 (G): C 174.548 174.548 173.577 0.971 RESID 208 (G): CA 44.911 44.911 44.446 0.465 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 124.011 -0.340 RESID 209 (A): C 177.737 177.737 177.154 0.583 RESID 209 (A): CA 52.003 52.003 52.605 -0.603 RESID 209 (A): CB 18.649 18.649 19.576 -0.927 RESID 209 (A): H 7.060 7.060 7.643 -0.583 RESID 210 (T): N 113.573 113.573 117.155 -3.582 RESID 210 (T): C 175.876 175.876 175.715 0.161 RESID 210 (T): CA 59.969 59.969 61.071 -1.102 RESID 210 (T): CB 70.921 70.921 70.161 0.760 RESID 210 (T): H 8.509 8.509 8.227 0.282 RESID 211 (L): N 122.818 122.818 125.808 -2.990 RESID 211 (L): C 179.156 179.156 178.386 0.770 RESID 211 (L): CA 57.717 57.717 58.342 -0.625 RESID 211 (L): CB 40.094 40.094 41.511 -1.417 RESID 211 (L): H 8.808 8.808 8.730 0.078 RESID 212 (E): N 117.954 117.954 118.412 -0.458 RESID 212 (E): C 179.562 179.562 178.992 0.570 RESID 212 (E): CA 59.912 59.912 60.104 -0.192 RESID 212 (E): CB 28.175 28.175 28.842 -0.667 RESID 212 (E): H 8.486 8.486 8.948 -0.462 RESID 213 (E): N 120.923 120.923 119.158 1.765 RESID 213 (E): C 180.145 180.145 179.221 0.924 RESID 213 (E): CA 59.008 59.008 59.345 -0.337 RESID 213 (E): CB 28.702 28.702 29.328 -0.626 RESID 213 (E): H 7.686 7.686 7.443 0.243 RESID 214 (M): N 120.367 120.367 119.091 1.276 RESID 214 (M): C 177.479 177.479 178.405 -0.926 RESID 214 (M): CA 59.799 59.799 59.760 0.039 RESID 214 (M): CB 32.189 32.189 32.681 -0.492 RESID 214 (M): H 8.438 8.438 8.437 0.001 RESID 215 (M): N 117.265 117.265 119.320 -2.055 RESID 215 (M): C 179.727 179.727 178.153 1.574 RESID 215 (M): CA 58.940 58.940 58.561 0.379 RESID 215 (M): CB 31.807 31.807 32.096 -0.289 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 114.939 2.126 RESID 216 (T): C 176.723 176.723 177.259 -0.536 RESID 216 (T): CA 66.075 66.075 66.568 -0.493 RESID 216 (T): CB 68.120 68.120 68.615 -0.495 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.525 -0.499 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.309 -4.991 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.883 2.062 RESID 218 (C): CB 27.627 27.627 28.192 -0.565 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.571 0.978 RESID 219 (Q): C 176.515 176.515 176.308 0.207 RESID 219 (Q): CA 57.863 57.863 57.308 0.555 RESID 219 (Q): CB 27.685 27.685 28.906 -1.221 RESID 219 (Q): H 7.437 7.437 7.429 0.008 RESID 220 (G): N 110.115 110.115 113.999 -3.884 RESID 220 (G): C 174.546 174.546 174.047 0.499 RESID 220 (G): CA 44.931 44.931 45.419 -0.488 RESID 220 (G): H 8.555 8.555 8.700 -0.145 N HA C CA CB H RESID 3 (V): -0.385 ----- -0.298 -1.839 -2.168 -0.105 RESID 4 (Q): 0.700 ----- 1.025 0.144 -0.814 -0.256 RESID 5 (N): 0.992 ----- 0.023 -3.442 -0.932 0.035 RESID 6 (L): -2.869 ----- 1.336 -0.242 -1.430 -0.463 RESID 7 (Q): -1.578 ----- -0.071 0.223 -0.568 -0.456 RESID 8 (G): 0.627 ----- 0.247 -0.066 ----- 0.464 RESID 9 (Q): 1.043 ----- -0.328 -1.193 -0.672 -0.183 RESID 10 (M): -1.518 ----- -0.064 -0.614 -0.677 -0.216 RESID 11 (V): -3.615 ----- -0.056 0.287 -1.635 0.047 RESID 12 (H): -1.275 ----- ----- 0.756 0.926 0.139 RESID 13 (Q): -0.887 ----- -0.009 -0.444 0.600 0.162 RESID 14 (A): -2.934 ----- 0.120 -0.540 -1.584 -0.099 RESID 15 (I): -0.350 ----- -1.858 -0.244 -0.676 -0.264 RESID 16 (S): 1.205 ----- -0.007 -0.873 -1.185 -0.024 RESID 17 (P): ----- ----- 0.616 -0.382 -0.710 ----- RESID 18 (R): -0.013 ----- 0.662 -0.100 -0.571 0.255 RESID 19 (T): 1.116 ----- -0.756 -1.121 -0.717 0.229 RESID 20 (L): 0.039 ----- -0.277 -0.775 -1.271 -0.460 RESID 21 (N): -1.282 ----- -0.115 -0.894 -0.550 0.175 RESID 22 (A): -1.229 ----- ----- -0.691 -0.720 -0.345 RESID 23 (W): ----- ----- -2.212 -2.091 -0.552 ----- RESID 24 (V): 0.065 ----- 0.415 0.004 -0.556 0.082 RESID 25 (K): -3.469 ----- 0.045 -1.047 -1.542 0.170 RESID 26 (V): ----- ----- -0.368 -1.193 ----- ----- RESID 27 (V): 1.634 ----- 1.224 -0.856 -0.932 -0.155 RESID 28 (E): 0.994 ----- -0.656 -0.519 -0.558 0.586 RESID 29 (E): -2.163 ----- -0.386 -0.088 -0.359 -0.045 RESID 30 (K): -4.135 ----- 0.942 0.884 1.525 -0.021 RESID 31 (A): 0.017 ----- -3.148 -2.129 -1.874 0.368 RESID 32 (F): -0.127 ----- 0.429 2.787 -1.587 -0.336 RESID 33 (S): -5.190 ----- -1.150 -0.315 0.244 -0.358 RESID 34 (P): ----- ----- 0.208 0.346 -0.994 ----- RESID 35 (E): 0.523 ----- -1.173 -0.622 0.319 -0.258 RESID 36 (V): -2.545 ----- -1.164 -1.517 -0.544 0.158 RESID 37 (I): -0.945 ----- 0.401 0.020 -1.433 -0.087 RESID 38 (P): ----- ----- 1.347 -1.046 -1.759 ----- RESID 39 (M): -0.770 ----- -1.104 0.047 -0.717 -0.590 RESID 40 (F): -0.140 ----- 1.433 -0.171 -1.233 -0.144 RESID 41 (S): 0.239 ----- 0.346 1.136 ----- 0.325 RESID 42 (A): -0.292 ----- 0.116 -0.283 -1.460 0.274 RESID 44 (S): 0.230 ----- 0.550 -0.047 -0.270 -0.202 RESID 45 (E): 1.954 ----- 0.560 0.207 -1.246 -0.175 RESID 46 (G): 3.536 ----- 0.560 0.176 ----- 0.638 RESID 47 (A): -4.630 ----- 1.204 0.660 -0.167 -0.090 RESID 48 (T): -6.656 ----- -0.104 -0.691 0.550 0.629 RESID 49 (P): ----- ----- -1.537 0.409 -1.928 ----- RESID 50 (Q): -0.886 ----- 0.938 0.681 0.090 0.098 RESID 51 (D): 0.051 ----- -0.813 -0.112 0.143 0.193 RESID 52 (L): 0.404 ----- -0.005 -0.409 -2.297 -0.276 RESID 53 (N): 0.722 ----- 0.524 -0.118 -1.752 0.217 RESID 54 (T): 2.160 ----- 0.240 -0.100 -1.198 0.359 RESID 55 (M): 0.091 ----- 0.088 0.373 -0.448 -0.081 RESID 56 (L): 0.047 ----- -0.113 -0.480 -1.191 0.467 RESID 57 (N): -1.023 ----- -0.240 -1.556 -1.166 -0.186 RESID 58 (T): -3.284 ----- -0.978 -1.628 -0.156 -0.348 RESID 59 (V): 5.056 ----- -1.007 2.041 -1.284 -0.207 RESID 60 (G): 2.644 ----- -0.839 -2.366 ----- 0.635 RESID 61 (G): 0.492 ----- -1.461 -1.076 ----- -0.187 RESID 62 (H): -2.787 ----- ----- -0.619 0.595 0.454 RESID 63 (Q): -4.841 ----- 1.109 0.317 -1.480 0.370 RESID 64 (A): 0.299 ----- 1.439 -0.608 -1.248 0.221 RESID 65 (A): 0.304 ----- -0.064 -0.587 -1.015 -0.290 RESID 66 (M): -3.020 ----- 1.396 -2.784 -2.891 -0.146 RESID 67 (Q): 1.260 ----- 0.174 -0.766 -1.924 -0.053 RESID 68 (M): 1.002 ----- 0.745 0.691 -0.160 -0.169 RESID 69 (L): 3.220 ----- -0.475 0.508 -0.432 -0.184 RESID 70 (K): -0.671 ----- 0.152 -0.850 -1.459 -0.046 RESID 71 (E): 1.310 ----- 0.114 -0.054 -0.793 0.233 RESID 72 (T): 0.353 ----- -0.530 -0.398 -0.580 0.072 RESID 73 (I): 0.898 ----- -0.753 -0.718 -0.882 -0.252 RESID 74 (N): -0.677 ----- 1.219 -0.957 -1.323 -0.360 RESID 75 (E): 2.096 ----- 0.803 -0.628 -1.048 0.063 RESID 76 (E): 2.103 ----- 0.968 -0.676 -2.299 -0.006 RESID 77 (A): 3.025 ----- -0.693 -0.438 -1.344 0.307 RESID 78 (A): -0.501 ----- 1.127 -0.404 -1.468 -0.238 RESID 79 (E): 1.977 ----- 0.112 -0.892 -1.264 -0.032 RESID 80 (W): -1.361 ----- 1.655 0.658 -0.856 -0.443 RESID 81 (D): 1.234 ----- 0.196 0.278 -1.428 -0.011 RESID 82 (R): 2.339 ----- -0.447 0.499 -0.428 0.375 RESID 83 (L): -0.543 ----- -0.455 -1.740 -0.791 -0.173 RESID 84 (H): 1.678 ----- ----- -0.059 -2.272 -0.112 RESID 85 (P): ----- ----- 0.453 0.242 -1.280 ----- RESID 86 (V): 1.064 ----- 0.941 -0.898 -0.245 -0.118 RESID 87 (H): -0.069 ----- ----- -0.049 -1.599 0.324 RESID 88 (A): -0.629 ----- -0.407 -0.691 -1.076 -0.074 RESID 89 (G): 0.238 ----- -1.699 -0.118 ----- -0.282 RESID 90 (P): ----- ----- 0.701 -0.004 -1.234 ----- RESID 91 (I): 0.104 ----- -0.329 -0.023 -0.192 0.042 RESID 92 (A): 0.190 ----- -1.898 -0.867 -1.449 -0.101 RESID 93 (P): ----- ----- 0.998 -0.893 -1.248 ----- RESID 94 (G): 8.546 ----- 0.379 -0.048 ----- 0.460 RESID 95 (Q): 1.557 ----- 0.036 0.007 -2.250 -0.113 RESID 96 (M): 1.292 ----- 0.582 0.060 -1.697 0.033 RESID 97 (R): -2.945 ----- -0.964 -1.700 -2.360 0.084 RESID 98 (E): -1.562 ----- -0.475 -1.039 -0.894 -0.091 RESID 99 (P): ----- ----- 0.792 0.202 ----- ----- RESID 100 (R): 1.638 ----- -0.012 -2.368 -2.154 1.093 RESID 101 (G): 7.897 ----- -0.024 0.625 ----- 2.348 RESID 102 (S): -0.468 ----- 1.116 -0.713 -1.007 0.771 RESID 103 (D): -0.466 ----- 1.712 -0.613 0.228 -0.050 RESID 104 (I): 7.070 ----- -3.804 1.289 -1.723 -0.094 RESID 105 (A): -5.697 ----- -0.328 -1.538 -1.552 -0.655 RESID 106 (G): -4.332 ----- -1.770 -0.816 ----- -0.373 RESID 107 (T): -1.355 ----- 1.226 -1.479 -0.746 0.233 RESID 108 (T): -5.411 ----- -0.704 -1.138 -0.908 -0.520 RESID 109 (S): -3.608 ----- 0.912 -3.588 1.206 -0.859 RESID 110 (T): -3.827 ----- 0.427 -2.482 0.549 0.457 RESID 111 (L): -2.762 ----- -0.057 -1.250 -1.534 0.140 RESID 112 (Q): -1.798 ----- 1.777 -0.587 -0.907 -0.645 RESID 113 (E): 2.509 ----- -1.293 -0.980 -0.378 -0.882 RESID 114 (Q): -1.392 ----- -0.535 0.210 -1.973 -0.267 RESID 115 (I): -1.597 ----- 1.406 0.191 -0.459 -0.071 RESID 116 (G): 3.316 ----- -0.725 -0.142 ----- -0.123 RESID 117 (W): -1.588 ----- 0.697 1.925 -2.446 0.154 RESID 118 (M): -1.135 ----- 0.109 0.432 0.898 0.090 RESID 119 (T): -4.324 ----- -0.760 -0.832 -0.113 -0.006 RESID 120 (H): 0.077 ----- ----- -0.280 -3.094 -0.601 RESID 121 (N): -0.670 ----- -1.248 -2.369 0.682 -0.353 RESID 123 (P): ----- ----- 1.239 0.466 -0.448 ----- RESID 124 (I): 0.572 ----- 1.579 0.665 -1.171 -0.382 RESID 125 (P): ----- ----- -0.086 0.381 -2.257 ----- RESID 126 (V): -2.811 ----- -0.635 -0.177 -0.827 0.922 RESID 127 (G): -1.823 ----- -0.917 -0.488 ----- -0.708 RESID 128 (E): -0.392 ----- 0.783 -1.159 -1.050 -0.079 RESID 129 (I): 1.445 ----- -1.155 -0.146 -0.508 0.059 RESID 130 (Y): -2.304 ----- 1.167 -4.655 -1.963 -0.470 RESID 131 (K): -2.716 ----- -0.848 0.212 -1.094 0.075 RESID 132 (R): -1.626 ----- 0.416 -0.138 -1.672 -0.326 RESID 133 (W): 3.676 ----- -0.528 -0.888 -0.116 0.298 RESID 134 (I): -0.355 ----- -0.057 -0.815 -0.562 0.444 RESID 135 (I): 1.545 ----- 0.375 0.378 -1.102 0.596 RESID 136 (L): 1.990 ----- 1.829 0.321 -1.096 -0.023 RESID 137 (G): 1.537 ----- -0.574 -0.040 ----- 0.109 RESID 138 (L): 0.550 ----- 0.205 -0.183 -0.606 1.002 RESID 139 (N): 0.193 ----- 0.373 0.006 0.184 0.278 RESID 140 (K): -0.860 ----- -0.124 1.052 -0.405 -0.066 RESID 141 (I): 0.005 ----- 0.710 -0.838 -0.697 -0.011 RESID 142 (V): -2.171 ----- 0.896 -0.928 -1.221 0.171 RESID 143 (R): -0.066 ----- -0.429 -0.853 -1.439 -0.509 RESID 144 (M): 0.343 ----- 0.023 -0.544 -1.895 0.009 RESID 145 (Y): -0.026 ----- 1.819 -1.636 0.985 -0.481 RESID 146 (S): 1.704 ----- ----- -0.731 -1.622 0.189 RESID 147 (P): ----- ----- 1.918 0.217 -1.380 ----- RESID 148 (T): 3.042 ----- 1.359 0.770 -2.153 -0.046 RESID 149 (S): 1.104 ----- 3.672 -1.467 -0.304 -0.351 RESID 150 (I): 3.331 ----- 1.501 -0.404 -0.644 0.304 RESID 151 (L): -3.680 ----- 1.196 -1.479 -0.906 -0.498 RESID 152 (D): 3.769 ----- 0.263 0.671 1.201 -0.726 RESID 153 (I): -1.594 ----- -0.942 -1.232 -1.080 -0.033 RESID 154 (R): -1.677 ----- 0.715 -0.200 -1.027 0.239 RESID 155 (Q): 1.777 ----- 0.857 -0.787 -2.653 0.004 RESID 156 (G): 3.385 ----- -1.388 1.262 ----- 0.837 RESID 157 (P): ----- ----- -0.491 0.543 -2.427 ----- RESID 158 (K): -1.584 ----- -0.163 -1.680 -1.906 0.440 RESID 159 (E): 4.625 ----- -0.239 -0.626 0.609 -0.619 RESID 160 (P): ----- ----- 0.598 -0.239 -0.570 ----- RESID 161 (F): 3.399 ----- -0.118 0.152 -1.309 0.228 RESID 162 (R): -1.446 ----- -0.513 0.210 -0.035 0.690 RESID 163 (D): -0.978 ----- 0.500 0.130 -1.372 -0.824 RESID 164 (Y): 2.927 ----- -1.790 -1.872 -0.881 -0.078 RESID 165 (V): 1.566 ----- 0.101 -0.921 -0.577 0.220 RESID 166 (D): -1.538 ----- 0.211 -0.185 -0.174 -0.330 RESID 167 (R): -0.050 ----- 0.274 0.615 -0.011 -0.082 RESID 168 (F): 3.273 ----- 0.103 -0.153 -0.355 0.368 RESID 169 (Y): -2.762 ----- 1.617 1.069 -2.111 -0.124 RESID 170 (K): 1.546 ----- 0.495 -0.380 -0.893 -0.149 RESID 171 (T): 0.863 ----- -0.785 -0.194 -0.787 -0.258 RESID 172 (L): 0.087 ----- 0.271 -0.341 -0.333 -0.216 RESID 173 (R): -1.162 ----- 0.253 -0.843 -0.863 -0.017 RESID 174 (A): 2.893 ----- 1.488 0.849 -1.402 0.259 RESID 175 (E): -0.824 ----- ----- 1.319 -1.486 0.538 RESID 176 (Q): ----- ----- 1.356 1.152 0.719 ----- RESID 177 (A): -1.900 ----- 2.178 1.762 -3.031 0.138 RESID 178 (S): -0.027 ----- -1.399 -0.455 -0.933 -0.407 RESID 179 (Q): -1.505 ----- ----- -2.856 -0.110 -0.679 RESID 182 (K): ----- ----- -1.794 ----- ----- ----- RESID 183 (N): 0.538 ----- -1.557 -2.549 -0.220 0.059 RESID 184 (A): 1.757 ----- -1.056 -1.830 -0.271 0.497 RESID 185 (A): 1.128 ----- -0.380 -2.592 -0.933 0.381 RESID 186 (T): 3.481 ----- -1.074 -1.105 -0.218 0.053 RESID 187 (E): -0.633 ----- 0.193 0.519 -1.903 0.346 RESID 188 (T): 3.141 ----- 0.559 1.146 -2.044 -0.527 RESID 189 (L): -1.152 ----- -0.237 -0.904 -0.680 -0.001 RESID 190 (L): 0.646 ----- 2.507 -0.317 -0.620 -0.075 RESID 191 (V): 2.568 ----- -1.398 0.251 -0.748 -0.080 RESID 192 (Q): -3.935 ----- -0.016 -0.173 -0.631 -0.735 RESID 193 (N): 0.565 ----- 0.925 -0.368 -1.445 -0.680 RESID 194 (A): 2.360 ----- -1.077 -0.632 -1.717 -0.247 RESID 195 (N): -0.052 ----- -2.385 -1.250 -2.842 0.740 RESID 196 (P): ----- ----- 0.782 0.281 -0.610 ----- RESID 197 (D): -0.258 ----- 0.850 0.594 -0.408 -1.567 RESID 198 (C): -3.093 ----- 0.548 1.572 -0.656 0.497 RESID 199 (K): 0.889 ----- -0.459 0.857 -1.010 0.807 RESID 200 (T): 0.714 ----- -0.139 0.458 -0.102 -0.187 RESID 201 (I): 0.998 ----- 0.118 -0.004 -0.585 -0.340 RESID 202 (L): -1.246 ----- 1.685 -0.625 -0.445 -0.081 RESID 203 (K): 0.951 ----- 1.247 0.393 -1.869 -0.047 RESID 204 (A): -0.523 ----- 1.203 1.148 -1.833 -0.343 RESID 205 (L): -1.659 ----- 0.959 1.789 -1.408 0.142 RESID 206 (G): -2.533 ----- -3.290 -0.377 ----- -1.007 RESID 207 (P): ----- ----- 0.508 -0.901 -1.159 ----- RESID 208 (G): 3.009 ----- 0.971 0.465 ----- 0.371 RESID 209 (A): -0.340 ----- 0.583 -0.603 -0.927 -0.583 RESID 210 (T): -3.582 ----- 0.161 -1.102 0.760 0.282 RESID 211 (L): -2.990 ----- 0.770 -0.625 -1.417 0.078 RESID 212 (E): -0.458 ----- 0.570 -0.192 -0.667 -0.462 RESID 213 (E): 1.765 ----- 0.924 -0.337 -0.626 0.243 RESID 214 (M): 1.276 ----- -0.926 0.039 -0.492 0.001 RESID 215 (M): -2.055 ----- 1.574 0.379 -0.289 0.277 RESID 216 (T): 2.126 ----- -0.536 -0.493 -0.495 0.252 RESID 217 (A): -1.281 ----- 0.992 -0.015 -0.499 -0.276 RESID 218 (C): -4.991 ----- 1.514 2.062 -0.565 -0.343 RESID 219 (Q): 0.978 ----- 0.207 0.555 -1.221 0.008 RESID 220 (G): -3.884 ----- 0.499 -0.488 ----- -0.145 DATA CS_STAT_INFO N RMS: 2.395 ppm Count: 196 Average Difference: 0.075 +/- 2.400 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 206 Average Difference: -0.109 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 214 Average Difference: 0.356 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 196 Average Difference: 0.940 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 196 Average Difference: 0.012 +/- 0.428 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.968 4.823 RESID 2 (I): C 175.063 175.063 174.656 0.407 RESID 2 (I): CA 60.065 60.065 59.718 0.347 RESID 2 (I): CB 36.867 36.867 41.191 -4.324 RESID 2 (I): H 8.831 8.831 7.966 0.865 RESID 3 (V): N 123.354 123.354 123.758 -0.404 RESID 3 (V): C 173.617 173.617 173.895 -0.278 RESID 3 (V): CA 58.823 58.823 60.652 -1.829 RESID 3 (V): CB 34.329 34.329 36.468 -2.139 RESID 3 (V): H 8.860 8.860 8.961 -0.101 RESID 4 (Q): N 122.481 122.481 121.620 0.861 RESID 4 (Q): C 176.888 176.888 175.924 0.964 RESID 4 (Q): CA 54.550 54.550 54.429 0.121 RESID 4 (Q): CB 29.830 29.830 30.690 -0.860 RESID 4 (Q): H 8.296 8.296 8.565 -0.269 RESID 5 (N): N 124.947 124.947 123.962 0.985 RESID 5 (N): C 177.119 177.119 177.076 0.043 RESID 5 (N): CA 50.735 50.735 54.114 -3.379 RESID 5 (N): CB 38.044 38.044 38.909 -0.865 RESID 5 (N): H 8.826 8.826 8.807 0.019 RESID 6 (L): N 119.183 119.183 122.667 -3.484 RESID 6 (L): C 178.117 178.117 177.224 0.893 RESID 6 (L): CA 56.988 56.988 57.183 -0.195 RESID 6 (L): CB 40.486 40.486 42.017 -1.531 RESID 6 (L): H 8.105 8.105 8.584 -0.479 RESID 7 (Q): N 116.388 116.388 117.259 -0.871 RESID 7 (Q): C 176.227 176.227 175.909 0.318 RESID 7 (Q): CA 55.791 55.791 55.618 0.173 RESID 7 (Q): CB 27.704 27.704 28.925 -1.221 RESID 7 (Q): H 7.501 7.501 8.362 -0.861 RESID 8 (G): N 108.183 108.183 106.985 1.198 RESID 8 (G): C 174.173 174.173 173.904 0.269 RESID 8 (G): CA 45.064 45.064 45.129 -0.065 RESID 8 (G): H 8.026 8.026 7.622 0.404 RESID 9 (Q): N 120.487 120.487 119.210 1.277 RESID 9 (Q): C 175.131 175.131 175.497 -0.366 RESID 9 (Q): CA 53.886 53.886 55.158 -1.272 RESID 9 (Q): CB 28.735 28.735 29.264 -0.529 RESID 9 (Q): H 7.851 7.851 8.011 -0.160 RESID 10 (M): N 121.210 121.210 122.660 -1.450 RESID 10 (M): C 175.932 175.932 176.063 -0.131 RESID 10 (M): CA 53.785 53.785 54.350 -0.565 RESID 10 (M): CB 30.347 30.347 31.064 -0.716 RESID 10 (M): H 8.400 8.400 8.626 -0.226 RESID 11 (V): N 120.416 120.416 123.994 -3.578 RESID 11 (V): C 174.205 174.205 174.272 -0.067 RESID 11 (V): CA 59.235 59.235 58.964 0.271 RESID 11 (V): CB 34.596 34.596 36.235 -1.639 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.178 -1.269 RESID 12 (H): CA 56.870 56.870 56.138 0.732 RESID 12 (H): CB 31.668 31.668 30.717 0.951 RESID 12 (H): H 8.642 8.642 8.501 0.141 RESID 13 (Q): N 126.082 126.082 126.941 -0.859 RESID 13 (Q): C 173.720 173.720 173.774 -0.054 RESID 13 (Q): CA 53.626 53.626 54.088 -0.462 RESID 13 (Q): CB 31.475 31.475 30.885 0.590 RESID 13 (Q): H 7.896 7.896 7.728 0.168 RESID 14 (A): N 125.781 125.781 128.749 -2.968 RESID 14 (A): C 178.131 178.131 178.027 0.104 RESID 14 (A): CA 51.739 51.739 52.314 -0.575 RESID 14 (A): CB 18.009 18.009 19.610 -1.601 RESID 14 (A): H 8.247 8.247 8.377 -0.130 RESID 15 (I): N 121.877 121.877 122.242 -0.365 RESID 15 (I): C 174.650 174.650 176.505 -1.855 RESID 15 (I): CA 61.603 61.603 61.854 -0.251 RESID 15 (I): CB 37.613 37.613 38.294 -0.681 RESID 15 (I): H 8.202 8.202 8.479 -0.277 RESID 16 (S): N 123.697 123.697 122.496 1.201 RESID 16 (S): C 174.298 174.298 174.313 -0.015 RESID 16 (S): CA 55.836 55.836 56.708 -0.872 RESID 16 (S): CB 63.057 63.057 64.238 -1.181 RESID 16 (S): H 8.384 8.384 8.411 -0.027 RESID 17 (P): C 178.827 178.827 178.123 0.704 RESID 17 (P): CA 64.869 64.869 65.323 -0.454 RESID 17 (P): CB 31.142 31.142 31.817 -0.675 RESID 18 (R): N 116.504 116.504 117.190 -0.686 RESID 18 (R): C 179.351 179.351 178.179 1.172 RESID 18 (R): CA 58.833 58.833 59.029 -0.196 RESID 18 (R): CB 28.926 28.926 29.665 -0.739 RESID 18 (R): H 7.897 7.897 7.657 0.240 RESID 19 (T): N 119.908 119.908 118.035 1.873 RESID 19 (T): C 175.817 175.817 176.656 -0.839 RESID 19 (T): CA 65.762 65.762 66.933 -1.171 RESID 19 (T): CB 67.762 67.762 68.519 -0.757 RESID 19 (T): H 7.618 7.618 7.382 0.236 RESID 20 (L): N 121.346 121.346 121.311 0.035 RESID 20 (L): C 178.591 178.591 178.870 -0.279 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.699 -1.273 RESID 20 (L): H 7.956 7.956 8.415 -0.459 RESID 21 (N): N 116.331 116.331 117.606 -1.275 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.584 -0.905 RESID 21 (N): CB 37.657 37.657 38.205 -0.548 RESID 21 (N): H 8.517 8.517 8.337 0.180 RESID 22 (A): N 122.526 122.526 123.746 -1.220 RESID 22 (A): CA 54.428 54.428 55.116 -0.688 RESID 22 (A): CB 17.409 17.409 18.128 -0.719 RESID 22 (A): H 7.702 7.702 8.044 -0.342 RESID 23 (W): C 175.906 175.906 178.111 -2.205 RESID 23 (W): CA 58.122 58.122 60.217 -2.095 RESID 23 (W): CB 29.341 29.341 29.880 -0.539 RESID 24 (V): N 118.480 118.480 118.428 0.052 RESID 24 (V): C 178.306 178.306 177.885 0.421 RESID 24 (V): CA 66.097 66.097 66.093 0.004 RESID 24 (V): CB 30.675 30.675 31.222 -0.547 RESID 24 (V): H 8.221 8.221 8.134 0.087 RESID 25 (K): N 118.035 118.035 121.504 -3.469 RESID 25 (K): C 178.704 178.704 178.662 0.042 RESID 25 (K): CA 58.386 58.386 59.423 -1.037 RESID 25 (K): CB 30.792 30.792 32.337 -1.545 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.836 -0.367 RESID 26 (V): CA 65.601 65.601 66.785 -1.184 RESID 27 (V): N 120.533 120.533 118.874 1.659 RESID 27 (V): C 179.017 179.017 177.768 1.249 RESID 27 (V): CA 65.302 65.302 66.144 -0.842 RESID 27 (V): CB 29.846 29.846 30.758 -0.912 RESID 27 (V): H 7.246 7.246 7.393 -0.147 RESID 28 (E): N 119.999 119.999 118.990 1.009 RESID 28 (E): C 178.548 178.548 179.183 -0.635 RESID 28 (E): CA 58.829 58.829 59.345 -0.516 RESID 28 (E): CB 28.996 28.996 29.542 -0.546 RESID 28 (E): H 8.163 8.163 7.563 0.600 RESID 29 (E): N 116.358 116.358 118.001 -1.643 RESID 29 (E): C 178.425 178.425 178.511 -0.086 RESID 29 (E): CA 58.042 58.042 58.330 -0.288 RESID 29 (E): CB 29.953 29.953 30.089 -0.136 RESID 29 (E): H 8.002 8.002 8.104 -0.102 RESID 30 (K): N 115.943 115.943 120.067 -4.124 RESID 30 (K): C 176.723 176.723 175.784 0.939 RESID 30 (K): CA 54.979 54.979 54.089 0.890 RESID 30 (K): CB 31.428 31.428 29.895 1.533 RESID 30 (K): H 8.310 8.310 8.326 -0.016 RESID 31 (A): N 123.665 123.665 123.653 0.012 RESID 31 (A): C 174.015 174.015 177.151 -3.136 RESID 31 (A): CA 52.642 52.642 54.800 -2.158 RESID 31 (A): CB 16.588 16.588 18.554 -1.966 RESID 31 (A): H 7.781 7.781 7.430 0.351 RESID 32 (F): N 113.862 113.862 114.470 -0.608 RESID 32 (F): C 174.661 174.661 174.088 0.573 RESID 32 (F): CA 57.609 57.609 54.686 2.923 RESID 32 (F): CB 36.578 36.578 38.196 -1.618 RESID 32 (F): H 7.179 7.179 7.855 -0.676 RESID 33 (S): N 114.864 114.864 119.989 -5.125 RESID 33 (S): C 173.330 173.330 174.389 -1.059 RESID 33 (S): CA 56.575 56.575 56.809 -0.234 RESID 33 (S): CB 62.710 62.710 62.389 0.321 RESID 33 (S): H 7.105 7.105 7.428 -0.323 RESID 34 (P): C 178.587 178.587 178.358 0.229 RESID 34 (P): CA 65.758 65.758 65.393 0.365 RESID 34 (P): CB 30.853 30.853 31.829 -0.976 RESID 35 (E): N 116.240 116.240 115.691 0.549 RESID 35 (E): C 177.344 177.344 178.505 -1.161 RESID 35 (E): CA 58.325 58.325 58.926 -0.601 RESID 35 (E): CB 28.896 28.896 28.560 0.336 RESID 35 (E): H 8.506 8.506 8.742 -0.236 RESID 36 (V): N 117.206 117.206 119.742 -2.536 RESID 36 (V): C 176.812 176.812 177.968 -1.156 RESID 36 (V): CA 64.643 64.643 66.154 -1.511 RESID 36 (V): CB 30.708 30.708 31.242 -0.534 RESID 36 (V): H 8.179 8.179 8.009 0.170 RESID 37 (I): N 119.576 119.576 120.520 -0.944 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.269 0.025 RESID 37 (I): CB 34.031 34.031 35.467 -1.436 RESID 37 (I): H 7.438 7.438 7.521 -0.083 RESID 38 (P): C 180.208 180.208 178.859 1.349 RESID 38 (P): CA 64.991 64.991 66.034 -1.043 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.413 116.413 117.178 -0.765 RESID 39 (M): C 177.328 177.328 178.433 -1.105 RESID 39 (M): CA 57.774 57.774 57.666 0.108 RESID 39 (M): CB 31.107 31.107 31.794 -0.687 RESID 39 (M): H 7.024 7.024 7.612 -0.588 RESID 40 (F): N 120.989 120.989 121.141 -0.152 RESID 40 (F): C 178.739 178.739 177.310 1.429 RESID 40 (F): CA 61.458 61.458 61.668 -0.210 RESID 40 (F): CB 37.571 37.571 38.820 -1.249 RESID 40 (F): H 8.736 8.736 8.879 -0.143 RESID 41 (S): N 114.834 114.834 114.619 0.215 RESID 41 (S): C 175.784 175.784 175.439 0.345 RESID 41 (S): CA 61.979 61.979 60.851 1.128 RESID 41 (S): H 8.329 8.329 8.011 0.318 RESID 42 (A): N 122.458 122.458 122.744 -0.286 RESID 42 (A): C 180.324 180.324 180.206 0.118 RESID 42 (A): CA 54.372 54.372 54.656 -0.284 RESID 42 (A): CB 17.418 17.418 18.876 -1.458 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.368 0.300 RESID 44 (S): C 174.789 174.789 174.236 0.553 RESID 44 (S): CA 57.032 57.032 57.084 -0.052 RESID 44 (S): CB 62.801 62.801 63.066 -0.265 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.688 1.934 RESID 45 (E): C 178.227 178.227 177.670 0.557 RESID 45 (E): CA 57.752 57.752 57.550 0.202 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.305 3.523 RESID 46 (G): C 174.318 174.318 173.752 0.566 RESID 46 (G): CA 45.438 45.438 45.263 0.175 RESID 46 (G): H 9.212 9.212 8.577 0.635 RESID 47 (A): N 120.284 120.284 124.914 -4.630 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 52.039 0.660 RESID 47 (A): CB 19.291 19.291 19.459 -0.168 RESID 47 (A): H 7.416 7.416 7.504 -0.088 RESID 48 (T): N 109.449 109.449 116.098 -6.649 RESID 48 (T): C 174.625 174.625 174.739 -0.114 RESID 48 (T): CA 59.499 59.499 60.193 -0.694 RESID 48 (T): CB 68.913 68.913 68.343 0.570 RESID 48 (T): H 8.718 8.718 8.094 0.624 RESID 49 (P): C 176.943 176.943 178.449 -1.506 RESID 49 (P): CA 66.751 66.751 66.326 0.425 RESID 49 (P): CB 29.736 29.736 31.673 -1.937 RESID 50 (Q): N 116.424 116.424 117.440 -1.016 RESID 50 (Q): C 178.919 178.919 177.931 0.988 RESID 50 (Q): CA 59.693 59.693 59.015 0.678 RESID 50 (Q): CB 28.084 28.084 27.949 0.135 RESID 50 (Q): H 8.342 8.342 8.474 -0.132 RESID 51 (D): N 120.826 120.826 120.860 -0.034 RESID 51 (D): C 178.224 178.224 179.033 -0.809 RESID 51 (D): CA 57.228 57.228 57.343 -0.114 RESID 51 (D): CB 40.617 40.617 40.468 0.150 RESID 51 (D): H 7.919 7.919 7.733 0.186 RESID 52 (L): N 120.317 120.317 119.933 0.384 RESID 52 (L): C 178.982 178.982 178.980 0.002 RESID 52 (L): CA 57.690 57.690 58.097 -0.407 RESID 52 (L): CB 39.442 39.442 41.731 -2.289 RESID 52 (L): H 8.039 8.039 8.314 -0.275 RESID 53 (N): N 118.163 118.163 117.457 0.706 RESID 53 (N): C 178.149 178.149 177.640 0.509 RESID 53 (N): CA 56.040 56.040 56.198 -0.158 RESID 53 (N): CB 36.716 36.716 38.518 -1.802 RESID 53 (N): H 8.595 8.595 8.379 0.216 RESID 54 (T): N 120.183 120.183 118.006 2.177 RESID 54 (T): C 177.093 177.093 176.846 0.247 RESID 54 (T): CA 66.747 66.747 66.843 -0.096 RESID 54 (T): CB 67.605 67.605 68.804 -1.199 RESID 54 (T): H 8.362 8.362 8.006 0.356 RESID 55 (M): N 120.374 120.374 120.276 0.098 RESID 55 (M): C 179.477 179.477 179.385 0.092 RESID 55 (M): CA 59.922 59.922 59.540 0.382 RESID 55 (M): CB 32.091 32.091 32.526 -0.435 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.982 0.052 RESID 56 (L): C 178.977 178.977 179.090 -0.113 RESID 56 (L): CA 57.690 57.690 58.174 -0.484 RESID 56 (L): CB 40.223 40.223 41.414 -1.191 RESID 56 (L): H 8.525 8.525 8.053 0.472 RESID 57 (N): N 116.447 116.447 117.484 -1.037 RESID 57 (N): C 177.102 177.102 177.332 -0.230 RESID 57 (N): CA 54.773 54.773 56.336 -1.563 RESID 57 (N): CB 37.490 37.490 38.654 -1.164 RESID 57 (N): H 8.375 8.375 8.560 -0.185 RESID 58 (T): N 111.724 111.724 115.007 -3.283 RESID 58 (T): C 174.958 174.958 175.932 -0.974 RESID 58 (T): CA 63.653 63.653 65.282 -1.629 RESID 58 (T): CB 68.986 68.986 69.140 -0.154 RESID 58 (T): H 7.483 7.483 7.831 -0.348 RESID 59 (V): N 120.153 120.153 115.095 5.058 RESID 59 (V): C 175.994 175.994 176.988 -0.994 RESID 59 (V): CA 62.564 62.564 60.507 2.057 RESID 59 (V): CB 30.523 30.523 31.792 -1.269 RESID 59 (V): H 7.307 7.307 7.513 -0.206 RESID 60 (G): N 113.309 113.309 110.668 2.641 RESID 60 (G): C 174.472 174.472 175.318 -0.846 RESID 60 (G): CA 44.892 44.892 47.257 -2.365 RESID 60 (G): H 8.197 8.197 7.560 0.637 RESID 61 (G): N 108.981 108.981 108.482 0.499 RESID 61 (G): C 173.931 173.931 175.411 -1.480 RESID 61 (G): CA 44.938 44.938 46.028 -1.090 RESID 61 (G): H 8.205 8.205 8.387 -0.182 RESID 62 (H): N 119.423 119.423 122.053 -2.630 RESID 62 (H): CA 55.375 55.375 56.620 -1.245 RESID 62 (H): CB 28.338 28.338 27.728 0.610 RESID 62 (H): H 8.249 8.249 7.840 0.409 RESID 63 (Q): N 120.112 120.112 125.025 -4.913 RESID 63 (Q): C 178.619 178.619 177.575 1.044 RESID 63 (Q): CA 60.016 60.016 59.689 0.327 RESID 63 (Q): CB 27.470 27.470 28.963 -1.493 RESID 63 (Q): H 8.312 8.312 7.948 0.364 RESID 64 (A): N 122.070 122.070 122.024 0.046 RESID 64 (A): C 180.645 180.645 179.224 1.421 RESID 64 (A): CA 54.363 54.363 54.900 -0.537 RESID 64 (A): CB 16.830 16.830 18.073 -1.243 RESID 64 (A): H 8.646 8.646 8.569 0.077 RESID 65 (A): N 122.101 122.101 121.332 0.769 RESID 65 (A): C 179.165 179.165 179.246 -0.081 RESID 65 (A): CA 54.323 54.323 54.740 -0.417 RESID 65 (A): CB 17.403 17.403 18.198 -0.795 RESID 65 (A): H 7.938 7.938 8.119 -0.181 RESID 66 (M): N 115.922 115.922 118.962 -3.040 RESID 66 (M): C 179.437 179.437 178.058 1.379 RESID 66 (M): CA 56.210 56.210 59.001 -2.791 RESID 66 (M): CB 29.680 29.680 32.576 -2.896 RESID 66 (M): H 8.328 8.328 8.499 -0.171 RESID 67 (Q): N 120.598 120.598 119.354 1.244 RESID 67 (Q): C 178.374 178.374 178.206 0.168 RESID 67 (Q): CA 58.420 58.420 59.203 -0.783 RESID 67 (Q): CB 26.882 26.882 28.828 -1.946 RESID 67 (Q): H 8.174 8.174 8.256 -0.082 RESID 68 (M): N 119.693 119.693 118.699 0.994 RESID 68 (M): C 179.669 179.669 178.939 0.730 RESID 68 (M): CA 58.406 58.406 57.686 0.720 RESID 68 (M): CB 31.717 31.717 31.869 -0.152 RESID 68 (M): H 7.557 7.557 7.748 -0.191 RESID 69 (L): N 123.248 123.248 120.058 3.190 RESID 69 (L): C 178.454 178.454 178.942 -0.488 RESID 69 (L): CA 58.521 58.521 58.027 0.494 RESID 69 (L): CB 40.712 40.712 41.155 -0.443 RESID 69 (L): H 8.287 8.287 8.487 -0.200 RESID 70 (K): N 119.528 119.528 120.201 -0.673 RESID 70 (K): C 178.891 178.891 178.750 0.141 RESID 70 (K): CA 59.369 59.369 60.229 -0.860 RESID 70 (K): CB 30.800 30.800 32.266 -1.466 RESID 70 (K): H 8.306 8.306 8.357 -0.051 RESID 71 (E): N 119.059 119.059 117.759 1.300 RESID 71 (E): C 179.464 179.464 179.350 0.114 RESID 71 (E): CA 59.103 59.103 59.186 -0.083 RESID 71 (E): CB 28.395 28.395 29.214 -0.819 RESID 71 (E): H 8.163 8.163 7.935 0.228 RESID 72 (T): N 117.976 117.976 117.669 0.307 RESID 72 (T): C 175.916 175.916 176.442 -0.526 RESID 72 (T): CA 66.907 66.907 67.309 -0.402 RESID 72 (T): CB 68.163 68.163 68.754 -0.591 RESID 72 (T): H 7.794 7.794 7.729 0.065 RESID 73 (I): N 122.293 122.293 121.369 0.924 RESID 73 (I): C 176.844 176.844 177.586 -0.742 RESID 73 (I): CA 65.347 65.347 66.059 -0.712 RESID 73 (I): CB 37.020 37.020 37.904 -0.884 RESID 73 (I): H 8.260 8.260 8.515 -0.255 RESID 74 (N): N 116.956 116.956 117.657 -0.701 RESID 74 (N): C 178.642 178.642 177.439 1.203 RESID 74 (N): CA 55.588 55.588 56.558 -0.970 RESID 74 (N): CB 37.023 37.023 38.352 -1.329 RESID 74 (N): H 8.165 8.165 8.530 -0.365 RESID 75 (E): N 122.128 122.128 120.032 2.096 RESID 75 (E): C 179.549 179.549 178.770 0.779 RESID 75 (E): CA 58.896 58.896 59.501 -0.605 RESID 75 (E): CB 28.408 28.408 29.448 -1.040 RESID 75 (E): H 7.915 7.915 7.857 0.058 RESID 76 (E): N 120.857 120.857 118.723 2.134 RESID 76 (E): C 179.419 179.419 178.467 0.952 RESID 76 (E): CA 57.647 57.647 58.275 -0.628 RESID 76 (E): CB 26.078 26.078 28.342 -2.264 RESID 76 (E): H 8.090 8.090 8.105 -0.015 RESID 77 (A): N 124.318 124.318 121.300 3.018 RESID 77 (A): C 178.886 178.886 179.589 -0.703 RESID 77 (A): CA 54.437 54.437 54.873 -0.436 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.944 0.302 RESID 78 (A): N 119.667 119.667 120.179 -0.512 RESID 78 (A): C 181.374 181.374 180.267 1.107 RESID 78 (A): CA 54.261 54.261 54.671 -0.410 RESID 78 (A): CB 16.777 16.777 18.243 -1.466 RESID 78 (A): H 7.439 7.439 7.682 -0.243 RESID 79 (E): N 121.472 121.472 119.543 1.929 RESID 79 (E): C 178.435 178.435 178.308 0.127 RESID 79 (E): CA 58.099 58.099 59.004 -0.905 RESID 79 (E): CB 28.086 28.086 29.366 -1.280 RESID 79 (E): H 7.696 7.696 7.738 -0.042 RESID 80 (W): N 121.572 121.572 122.962 -1.390 RESID 80 (W): C 179.617 179.617 177.909 1.708 RESID 80 (W): CA 61.361 61.361 60.791 0.570 RESID 80 (W): CB 28.839 28.839 29.621 -0.782 RESID 80 (W): H 8.413 8.413 8.855 -0.442 RESID 81 (D): N 120.002 120.002 118.974 1.028 RESID 81 (D): C 178.558 178.558 178.353 0.205 RESID 81 (D): CA 57.136 57.136 56.849 0.287 RESID 81 (D): CB 38.951 38.951 40.390 -1.439 RESID 81 (D): H 8.161 8.161 8.186 -0.025 RESID 82 (R): N 121.010 121.010 118.664 2.346 RESID 82 (R): C 178.218 178.218 178.657 -0.439 RESID 82 (R): CA 58.773 58.773 58.278 0.495 RESID 82 (R): CB 29.605 29.605 30.038 -0.433 RESID 82 (R): H 7.766 7.766 7.391 0.375 RESID 83 (L): N 117.107 117.107 117.667 -0.560 RESID 83 (L): C 176.303 176.303 176.736 -0.433 RESID 83 (L): CA 54.728 54.728 56.444 -1.716 RESID 83 (L): CB 41.570 41.570 42.378 -0.808 RESID 83 (L): H 7.525 7.525 7.688 -0.163 RESID 84 (H): N 117.358 117.358 115.698 1.660 RESID 84 (H): CA 52.667 52.667 52.713 -0.046 RESID 84 (H): CB 26.492 26.492 28.685 -2.193 RESID 84 (H): H 7.603 7.603 7.697 -0.094 RESID 85 (P): C 177.121 177.121 176.761 0.360 RESID 85 (P): CA 62.693 62.693 62.557 0.136 RESID 85 (P): CB 30.970 30.970 32.283 -1.313 RESID 86 (V): N 121.059 121.059 118.996 2.063 RESID 86 (V): C 176.303 176.303 175.601 0.702 RESID 86 (V): CA 61.702 61.702 62.816 -1.114 RESID 86 (V): CB 31.957 31.957 32.234 -0.277 RESID 86 (V): H 8.126 8.126 8.144 -0.018 RESID 87 (H): N 125.415 125.415 125.380 0.035 RESID 87 (H): CA 55.425 55.425 55.810 -0.385 RESID 87 (H): CB 29.192 29.192 30.853 -1.661 RESID 87 (H): H 8.746 8.746 8.556 0.190 RESID 88 (A): N 127.648 127.648 127.931 -0.283 RESID 88 (A): C 177.480 177.480 177.680 -0.200 RESID 88 (A): CA 51.855 51.855 52.620 -0.764 RESID 88 (A): CB 18.400 18.400 19.198 -0.798 RESID 88 (A): H 8.377 8.377 8.598 -0.221 RESID 89 (G): N 109.302 109.302 109.224 0.078 RESID 89 (G): C 171.236 171.236 172.806 -1.570 RESID 89 (G): CA 43.948 43.948 44.141 -0.193 RESID 89 (G): H 7.929 7.929 8.235 -0.306 RESID 90 (P): C 176.953 176.953 176.300 0.653 RESID 90 (P): CA 62.511 62.511 62.446 0.065 RESID 90 (P): CB 31.228 31.228 32.442 -1.214 RESID 91 (I): N 122.181 122.181 122.067 0.114 RESID 91 (I): C 175.776 175.776 176.102 -0.326 RESID 91 (I): CA 59.711 59.711 59.716 -0.005 RESID 91 (I): CB 37.679 37.679 37.850 -0.171 RESID 91 (I): H 8.239 8.239 8.196 0.043 RESID 92 (A): N 130.746 130.746 130.529 0.217 RESID 92 (A): C 175.049 175.049 176.946 -1.897 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.358 -0.098 RESID 93 (P): C 178.165 178.165 177.164 1.001 RESID 93 (P): CA 63.580 63.580 64.469 -0.889 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.745 8.530 RESID 94 (G): C 174.269 174.269 173.881 0.388 RESID 94 (G): CA 44.895 44.895 44.941 -0.046 RESID 94 (G): H 8.610 8.610 8.151 0.459 RESID 95 (Q): N 120.052 120.052 118.481 1.571 RESID 95 (Q): C 175.195 175.195 175.146 0.049 RESID 95 (Q): CA 54.175 54.175 54.159 0.016 RESID 95 (Q): CB 28.925 28.925 31.206 -2.281 RESID 95 (Q): H 7.785 7.785 7.901 -0.116 RESID 96 (M): N 121.572 121.572 120.206 1.366 RESID 96 (M): C 176.072 176.072 175.454 0.618 RESID 96 (M): CA 54.297 54.297 54.278 0.019 RESID 96 (M): CB 33.491 33.491 34.812 -1.321 RESID 96 (M): H 8.414 8.414 8.359 0.055 RESID 97 (R): N 123.907 123.907 126.767 -2.860 RESID 97 (R): C 174.875 174.875 175.943 -1.068 RESID 97 (R): CA 54.851 54.851 56.461 -1.609 RESID 97 (R): CB 29.102 29.102 31.283 -2.181 RESID 97 (R): H 8.664 8.664 8.554 0.110 RESID 98 (E): N 123.482 123.482 125.118 -1.636 RESID 98 (E): C 174.698 174.698 175.298 -0.600 RESID 98 (E): CA 53.830 53.830 54.822 -0.992 RESID 98 (E): CB 28.870 28.870 29.779 -0.909 RESID 98 (E): H 8.642 8.642 8.717 -0.075 RESID 99 (P): C 177.311 177.311 176.520 0.791 RESID 99 (P): CA 62.255 62.255 62.058 0.197 RESID 100 (R): N 122.208 122.208 120.556 1.652 RESID 100 (R): C 178.541 178.541 178.536 0.005 RESID 100 (R): CA 52.801 52.801 55.181 -2.380 RESID 100 (R): CB 29.642 29.642 31.849 -2.207 RESID 100 (R): H 9.697 9.697 8.766 0.931 RESID 101 (G): N 117.170 117.170 109.266 7.904 RESID 101 (G): C 176.082 176.082 176.092 -0.010 RESID 101 (G): CA 48.020 48.020 47.377 0.643 RESID 101 (G): H 11.573 11.573 9.262 2.311 RESID 102 (S): N 115.094 115.094 115.552 -0.458 RESID 102 (S): C 176.937 176.937 175.818 1.119 RESID 102 (S): CA 60.434 60.434 61.148 -0.714 RESID 102 (S): CB 61.273 61.273 62.280 -1.007 RESID 102 (S): H 9.196 9.196 8.430 0.766 RESID 103 (D): N 123.328 123.328 123.779 -0.451 RESID 103 (D): C 179.792 179.792 178.066 1.726 RESID 103 (D): CA 56.436 56.436 57.038 -0.602 RESID 103 (D): CB 40.620 40.620 40.383 0.237 RESID 103 (D): H 7.310 7.310 7.352 -0.042 RESID 104 (I): N 126.102 126.102 119.035 7.067 RESID 104 (I): C 172.720 172.720 176.512 -3.792 RESID 104 (I): CA 65.307 65.307 63.996 1.311 RESID 104 (I): CB 35.733 35.733 37.433 -1.700 RESID 104 (I): H 7.372 7.372 7.442 -0.070 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.632 -1.532 RESID 105 (A): CB 17.583 17.583 19.133 -1.550 RESID 105 (A): H 6.904 6.904 7.550 -0.646 RESID 106 (G): N 102.538 102.538 106.870 -4.332 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.268 -0.370 RESID 107 (T): N 113.544 113.544 114.897 -1.353 RESID 107 (T): C 177.016 177.016 175.794 1.222 RESID 107 (T): CA 63.516 63.516 64.992 -1.476 RESID 107 (T): CB 68.163 68.163 68.910 -0.747 RESID 107 (T): H 8.163 8.163 7.929 0.234 RESID 108 (T): N 106.573 106.573 111.995 -5.422 RESID 108 (T): C 173.268 173.268 173.983 -0.715 RESID 108 (T): CA 60.605 60.605 61.758 -1.153 RESID 108 (T): CB 68.841 68.841 69.751 -0.910 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 116.133 -3.597 RESID 109 (S): C 174.094 174.094 173.184 0.910 RESID 109 (S): CA 53.701 53.701 57.294 -3.593 RESID 109 (S): CB 65.895 65.895 64.691 1.204 RESID 109 (S): H 7.060 7.060 7.917 -0.857 RESID 110 (T): N 113.004 113.004 116.837 -3.833 RESID 110 (T): C 175.876 175.876 175.452 0.424 RESID 110 (T): CA 59.162 59.162 61.652 -2.490 RESID 110 (T): CB 70.769 70.769 70.222 0.547 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.668 -2.701 RESID 111 (L): C 178.174 178.174 178.103 0.071 RESID 111 (L): CA 56.860 56.860 58.299 -1.439 RESID 111 (L): CB 39.984 39.984 41.521 -1.537 RESID 111 (L): H 8.741 8.741 8.599 0.142 RESID 112 (Q): N 116.024 116.024 117.808 -1.784 RESID 112 (Q): C 179.694 179.694 177.923 1.771 RESID 112 (Q): CA 59.104 59.104 59.639 -0.535 RESID 112 (Q): CB 26.831 26.831 27.725 -0.894 RESID 112 (Q): H 8.081 8.081 8.729 -0.648 RESID 113 (E): N 121.141 121.141 118.720 2.421 RESID 113 (E): C 177.759 177.759 179.056 -1.297 RESID 113 (E): CA 58.358 58.358 59.349 -0.991 RESID 113 (E): CB 28.283 28.283 28.687 -0.404 RESID 113 (E): H 7.593 7.593 8.476 -0.883 RESID 114 (Q): N 118.198 118.198 119.592 -1.394 RESID 114 (Q): C 178.242 178.242 178.781 -0.539 RESID 114 (Q): CA 59.583 59.583 59.377 0.206 RESID 114 (Q): CB 26.944 26.944 28.927 -1.983 RESID 114 (Q): H 7.933 7.933 8.206 -0.273 RESID 115 (I): N 118.448 118.448 120.042 -1.594 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.155 65.155 64.966 0.189 RESID 115 (I): CB 37.279 37.279 37.739 -0.459 RESID 115 (I): H 8.568 8.568 8.647 -0.079 RESID 116 (G): N 111.302 111.302 107.981 3.321 RESID 116 (G): C 176.050 176.050 176.785 -0.735 RESID 116 (G): CA 46.771 46.771 46.913 -0.142 RESID 116 (G): H 8.091 8.091 8.216 -0.125 RESID 117 (W): N 121.876 121.876 123.457 -1.581 RESID 117 (W): C 178.942 178.942 178.246 0.696 RESID 117 (W): CA 61.621 61.621 59.698 1.923 RESID 117 (W): CB 26.857 26.857 29.300 -2.443 RESID 117 (W): H 8.199 8.199 8.043 0.156 RESID 118 (M): N 116.528 116.528 117.676 -1.148 RESID 118 (M): C 177.384 177.384 177.274 0.110 RESID 118 (M): CA 59.275 59.275 58.851 0.424 RESID 118 (M): CB 33.959 33.959 33.053 0.905 RESID 118 (M): H 8.442 8.442 8.350 0.092 RESID 119 (T): N 105.036 105.036 107.911 -2.875 RESID 119 (T): C 173.698 173.698 174.493 -0.795 RESID 119 (T): CA 60.667 60.667 61.797 -1.130 RESID 119 (T): CB 69.513 69.513 69.626 -0.113 RESID 119 (T): H 7.840 7.840 7.830 0.010 RESID 120 (H): N 123.828 123.828 123.792 0.036 RESID 120 (H): CA 56.865 56.865 57.143 -0.278 RESID 120 (H): CB 28.064 28.064 31.165 -3.101 RESID 120 (H): H 7.160 7.160 7.769 -0.609 RESID 121 (N): N 119.862 119.862 120.607 -0.745 RESID 121 (N): C 172.676 172.676 173.904 -1.228 RESID 121 (N): CA 48.832 48.832 51.196 -2.364 RESID 121 (N): CB 39.097 39.097 38.392 0.705 RESID 121 (N): H 7.310 7.310 7.636 -0.326 RESID 123 (P): C 177.534 177.534 176.291 1.243 RESID 123 (P): CA 63.741 63.741 63.285 0.456 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.362 0.563 RESID 124 (I): C 176.283 176.283 174.703 1.580 RESID 124 (I): CA 58.730 58.730 58.045 0.685 RESID 124 (I): CB 37.233 37.233 38.392 -1.159 RESID 124 (I): H 8.174 8.174 8.554 -0.380 RESID 125 (P): C 176.868 176.868 176.957 -0.089 RESID 125 (P): CA 62.385 62.385 62.005 0.380 RESID 125 (P): CB 27.782 27.782 30.046 -2.264 RESID 126 (V): N 116.272 116.272 119.104 -2.832 RESID 126 (V): C 176.584 176.584 177.222 -0.638 RESID 126 (V): CA 65.369 65.369 65.535 -0.166 RESID 126 (V): CB 29.835 29.835 30.655 -0.820 RESID 126 (V): H 8.968 8.968 8.048 0.920 RESID 127 (G): N 106.453 106.453 108.306 -1.853 RESID 127 (G): C 174.703 174.703 175.639 -0.936 RESID 127 (G): CA 46.759 46.759 47.252 -0.493 RESID 127 (G): H 7.649 7.649 8.362 -0.713 RESID 128 (E): N 121.659 121.659 122.061 -0.402 RESID 128 (E): C 179.564 179.564 178.800 0.764 RESID 128 (E): CA 57.803 57.803 58.984 -1.181 RESID 128 (E): CB 28.427 28.427 29.485 -1.058 RESID 128 (E): H 7.491 7.491 7.576 -0.085 RESID 129 (I): N 121.519 121.519 120.102 1.417 RESID 129 (I): C 176.160 176.160 177.323 -1.163 RESID 129 (I): CA 64.796 64.796 64.976 -0.180 RESID 129 (I): CB 37.048 37.048 37.599 -0.551 RESID 129 (I): H 7.994 7.994 7.948 0.046 RESID 130 (Y): N 117.160 117.160 119.483 -2.323 RESID 130 (Y): C 178.253 178.253 177.102 1.151 RESID 130 (Y): CA 55.169 55.169 59.837 -4.668 RESID 130 (Y): CB 35.832 35.832 37.797 -1.964 RESID 130 (Y): H 7.161 7.161 7.644 -0.483 RESID 131 (K): N 116.788 116.788 119.516 -2.728 RESID 131 (K): C 177.725 177.725 178.562 -0.837 RESID 131 (K): CA 59.987 59.987 59.804 0.183 RESID 131 (K): CB 31.065 31.065 32.186 -1.121 RESID 131 (K): H 7.892 7.892 7.825 0.067 RESID 132 (R): N 118.026 118.026 119.672 -1.646 RESID 132 (R): C 179.174 179.174 178.755 0.419 RESID 132 (R): CA 59.443 59.443 59.594 -0.151 RESID 132 (R): CB 28.352 28.352 30.007 -1.655 RESID 132 (R): H 7.443 7.443 7.782 -0.339 RESID 133 (W): N 122.221 122.221 118.539 3.682 RESID 133 (W): C 178.412 178.412 178.935 -0.523 RESID 133 (W): CA 57.964 57.964 58.835 -0.871 RESID 133 (W): CB 28.473 28.473 28.604 -0.131 RESID 133 (W): H 7.838 7.838 7.545 0.293 RESID 134 (I): N 119.651 119.651 120.016 -0.365 RESID 134 (I): C 178.206 178.206 178.264 -0.058 RESID 134 (I): CA 64.967 64.967 65.784 -0.817 RESID 134 (I): CB 36.899 36.899 37.456 -0.557 RESID 134 (I): H 8.356 8.356 7.916 0.440 RESID 135 (I): N 121.563 121.563 120.017 1.546 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.746 65.746 65.371 0.375 RESID 135 (I): CB 36.587 36.587 37.690 -1.103 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.915 1.995 RESID 136 (L): C 180.667 180.667 178.846 1.821 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.775 1.525 RESID 137 (G): C 175.559 175.559 176.148 -0.589 RESID 137 (G): CA 47.114 47.114 47.165 -0.051 RESID 137 (G): H 8.104 8.104 7.999 0.105 RESID 138 (L): N 123.101 123.101 122.563 0.538 RESID 138 (L): C 178.850 178.850 178.660 0.190 RESID 138 (L): CA 57.568 57.568 57.766 -0.198 RESID 138 (L): CB 40.986 40.986 41.597 -0.612 RESID 138 (L): H 9.333 9.333 8.335 0.998 RESID 139 (N): N 117.852 117.852 117.657 0.195 RESID 139 (N): C 177.742 177.742 177.380 0.362 RESID 139 (N): CA 56.533 56.533 56.538 -0.005 RESID 139 (N): CB 38.540 38.540 38.364 0.176 RESID 139 (N): H 8.600 8.600 8.332 0.268 RESID 140 (K): N 119.693 119.693 120.547 -0.854 RESID 140 (K): C 178.941 178.941 179.078 -0.137 RESID 140 (K): CA 59.532 59.532 58.504 1.028 RESID 140 (K): CB 31.590 31.590 32.016 -0.426 RESID 140 (K): H 7.498 7.498 7.572 -0.074 RESID 141 (I): N 120.496 120.496 120.528 -0.032 RESID 141 (I): C 178.242 178.242 177.617 0.625 RESID 141 (I): CA 64.715 64.715 65.626 -0.911 RESID 141 (I): CB 37.361 37.361 38.146 -0.785 RESID 141 (I): H 7.830 7.830 7.871 -0.041 RESID 142 (V): N 118.907 118.907 120.144 -1.237 RESID 142 (V): C 178.837 178.837 176.858 1.979 RESID 142 (V): CA 65.073 65.073 65.884 -0.811 RESID 142 (V): CB 30.815 30.815 32.035 -1.220 RESID 142 (V): H 8.405 8.405 8.204 0.201 RESID 143 (R): N 118.053 118.053 117.061 0.992 RESID 143 (R): C 177.905 177.905 178.177 -0.272 RESID 143 (R): CA 57.985 57.985 58.614 -0.629 RESID 143 (R): CB 29.022 29.022 30.496 -1.474 RESID 143 (R): H 7.497 7.497 7.999 -0.502 RESID 144 (M): N 117.938 117.938 117.899 0.039 RESID 144 (M): C 177.038 177.038 176.685 0.353 RESID 144 (M): CA 57.002 57.002 57.592 -0.590 RESID 144 (M): CB 31.937 31.937 33.525 -1.588 RESID 144 (M): H 7.794 7.794 7.543 0.251 RESID 145 (Y): N 117.996 117.996 120.437 -2.441 RESID 145 (Y): C 175.823 175.823 175.199 0.624 RESID 145 (Y): CA 58.392 58.392 59.124 -0.732 RESID 145 (Y): CB 38.055 38.055 35.998 2.057 RESID 145 (Y): H 7.957 7.957 7.784 0.173 RESID 146 (S): N 117.703 117.703 121.703 -4.000 RESID 146 (S): CA 55.843 55.843 56.611 -0.768 RESID 146 (S): CB 62.819 62.819 63.237 -0.418 RESID 146 (S): H 7.816 7.816 8.063 -0.247 RESID 147 (P): C 177.307 177.307 176.205 1.102 RESID 147 (P): CA 62.982 62.982 62.745 0.237 RESID 147 (P): CB 31.105 31.105 32.249 -1.144 RESID 148 (T): N 114.189 114.189 115.931 -1.742 RESID 148 (T): C 174.384 174.384 174.277 0.107 RESID 148 (T): CA 61.754 61.754 61.746 0.008 RESID 148 (T): CB 69.126 69.126 70.274 -1.148 RESID 148 (T): H 8.243 8.243 8.201 0.042 RESID 149 (S): N 118.039 118.039 121.679 -3.640 RESID 149 (S): C 176.049 176.049 173.322 2.727 RESID 149 (S): CA 57.084 57.084 57.771 -0.687 RESID 149 (S): CB 63.773 63.773 64.296 -0.523 RESID 149 (S): H 8.209 8.209 8.876 -0.667 RESID 150 (I): N 123.218 123.218 122.648 0.570 RESID 150 (I): C 175.838 175.838 175.521 0.317 RESID 150 (I): CA 61.409 61.409 61.909 -0.500 RESID 150 (I): CB 37.304 37.304 38.237 -0.933 RESID 150 (I): H 8.462 8.462 8.778 -0.316 RESID 151 (L): N 120.025 120.025 124.430 -4.405 RESID 151 (L): C 177.716 177.716 176.892 0.824 RESID 151 (L): CA 56.064 56.064 57.504 -1.440 RESID 151 (L): CB 40.557 40.557 41.652 -1.095 RESID 151 (L): H 7.571 7.571 8.519 -0.948 RESID 152 (D): N 116.908 116.908 115.019 1.889 RESID 152 (D): C 175.895 175.895 175.739 0.156 RESID 152 (D): CA 53.746 53.746 53.284 0.462 RESID 152 (D): CB 41.286 41.286 40.179 1.107 RESID 152 (D): H 7.630 7.630 8.501 -0.871 RESID 153 (I): N 122.319 122.319 123.909 -1.590 RESID 153 (I): C 173.853 173.853 174.823 -0.970 RESID 153 (I): CA 59.638 59.638 60.866 -1.228 RESID 153 (I): CB 34.747 34.747 35.767 -1.020 RESID 153 (I): H 7.403 7.403 7.578 -0.175 RESID 154 (R): N 124.387 124.387 126.096 -1.709 RESID 154 (R): C 175.827 175.827 175.118 0.709 RESID 154 (R): CA 53.765 53.765 53.947 -0.182 RESID 154 (R): CB 31.680 31.680 32.701 -1.021 RESID 154 (R): H 8.139 8.139 7.891 0.248 RESID 155 (Q): N 127.249 127.249 125.520 1.729 RESID 155 (Q): C 177.138 177.138 176.323 0.815 RESID 155 (Q): CA 55.402 55.402 56.205 -0.803 RESID 155 (Q): CB 26.369 26.369 29.048 -2.679 RESID 155 (Q): H 7.672 7.672 7.686 -0.014 RESID 156 (G): N 116.938 116.938 113.577 3.361 RESID 156 (G): C 173.487 173.487 174.857 -1.370 RESID 156 (G): CA 44.636 44.636 43.407 1.229 RESID 156 (G): H 9.758 9.758 9.085 0.673 RESID 157 (P): C 177.032 177.032 177.327 -0.295 RESID 157 (P): CA 65.230 65.230 64.672 0.558 RESID 157 (P): CB 29.734 29.734 32.146 -2.412 RESID 158 (K): N 115.461 115.461 118.194 -2.733 RESID 158 (K): C 175.647 175.647 175.844 -0.197 RESID 158 (K): CA 53.583 53.583 55.152 -1.569 RESID 158 (K): CB 31.253 31.253 33.162 -1.909 RESID 158 (K): H 8.450 8.450 7.862 0.588 RESID 159 (E): N 126.095 126.095 122.825 3.270 RESID 159 (E): C 174.613 174.613 174.643 -0.030 RESID 159 (E): CA 53.043 53.043 54.359 -1.316 RESID 159 (E): CB 30.960 30.960 30.542 0.418 RESID 159 (E): H 6.953 6.953 7.595 -0.642 RESID 160 (P): C 177.565 177.565 176.945 0.620 RESID 160 (P): CA 62.981 62.981 63.235 -0.254 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 125.154 3.133 RESID 161 (F): C 176.802 176.802 176.873 -0.071 RESID 161 (F): CA 62.535 62.535 62.331 0.204 RESID 161 (F): CB 38.448 38.448 39.700 -1.252 RESID 161 (F): H 9.394 9.394 9.186 0.208 RESID 162 (R): N 116.012 116.012 117.529 -1.517 RESID 162 (R): C 177.306 177.306 178.044 -0.738 RESID 162 (R): CA 59.309 59.309 58.674 0.635 RESID 162 (R): CB 28.973 28.973 28.728 0.245 RESID 162 (R): H 8.971 8.971 8.384 0.587 RESID 163 (D): N 119.311 119.311 120.419 -1.108 RESID 163 (D): C 178.200 178.200 177.368 0.832 RESID 163 (D): CA 56.674 56.674 56.712 -0.039 RESID 163 (D): CB 39.404 39.404 40.719 -1.315 RESID 163 (D): H 6.904 6.904 7.788 -0.884 RESID 164 (Y): N 124.751 124.751 121.843 2.908 RESID 164 (Y): C 175.827 175.827 177.625 -1.798 RESID 164 (Y): CA 59.022 59.022 60.880 -1.858 RESID 164 (Y): CB 37.334 37.334 38.211 -0.877 RESID 164 (Y): H 7.530 7.530 7.612 -0.082 RESID 165 (V): N 120.451 120.451 118.893 1.558 RESID 165 (V): C 177.809 177.809 177.691 0.118 RESID 165 (V): CA 65.890 65.890 66.799 -0.909 RESID 165 (V): CB 30.516 30.516 31.106 -0.590 RESID 165 (V): H 8.199 8.199 7.983 0.216 RESID 166 (D): N 117.911 117.911 119.439 -1.528 RESID 166 (D): C 178.810 178.810 178.567 0.243 RESID 166 (D): CA 57.211 57.211 57.379 -0.168 RESID 166 (D): CB 40.419 40.419 40.598 -0.179 RESID 166 (D): H 7.436 7.436 7.777 -0.341 RESID 167 (R): N 119.417 119.417 119.473 -0.056 RESID 167 (R): C 178.956 178.956 178.867 0.089 RESID 167 (R): CA 59.500 59.500 58.746 0.754 RESID 167 (R): CB 29.748 29.748 29.747 0.001 RESID 167 (R): H 7.846 7.846 7.923 -0.077 RESID 168 (F): N 124.802 124.802 121.766 3.036 RESID 168 (F): C 177.173 177.173 177.033 0.140 RESID 168 (F): CA 61.738 61.738 61.915 -0.177 RESID 168 (F): CB 38.397 38.397 38.772 -0.375 RESID 168 (F): H 8.937 8.937 8.590 0.347 RESID 169 (Y): N 116.773 116.773 119.589 -2.816 RESID 169 (Y): C 178.933 178.933 177.295 1.638 RESID 169 (Y): CA 62.795 62.795 61.705 1.091 RESID 169 (Y): CB 36.463 36.463 38.587 -2.123 RESID 169 (Y): H 8.588 8.588 8.728 -0.140 RESID 170 (K): N 121.137 121.137 119.603 1.534 RESID 170 (K): C 179.460 179.460 178.950 0.510 RESID 170 (K): CA 59.469 59.469 59.840 -0.371 RESID 170 (K): CB 31.416 31.416 32.293 -0.877 RESID 170 (K): H 8.188 8.188 8.349 -0.161 RESID 171 (T): N 117.164 117.164 116.422 0.742 RESID 171 (T): C 175.757 175.757 176.564 -0.807 RESID 171 (T): CA 65.985 65.985 66.190 -0.205 RESID 171 (T): CB 67.866 67.866 68.658 -0.792 RESID 171 (T): H 7.593 7.593 7.862 -0.269 RESID 172 (L): N 122.652 122.652 122.508 0.144 RESID 172 (L): C 178.272 178.272 178.011 0.261 RESID 172 (L): CA 57.093 57.093 57.538 -0.445 RESID 172 (L): CB 41.061 41.061 41.463 -0.402 RESID 172 (L): H 7.822 7.822 8.075 -0.253 RESID 173 (R): N 116.836 116.836 118.018 -1.182 RESID 173 (R): C 177.861 177.861 177.638 0.223 RESID 173 (R): CA 57.454 57.454 58.209 -0.755 RESID 173 (R): CB 28.836 28.836 29.620 -0.784 RESID 173 (R): H 7.868 7.868 7.914 -0.046 RESID 174 (A): N 122.072 122.072 119.150 2.922 RESID 174 (A): C 178.754 178.754 177.317 1.437 RESID 174 (A): CA 53.140 53.140 52.294 0.846 RESID 174 (A): CB 17.696 17.696 19.092 -1.396 RESID 174 (A): H 7.502 7.502 7.252 0.250 RESID 175 (E): N 118.608 118.608 119.433 -0.825 RESID 175 (E): CA 56.862 56.862 55.521 1.341 RESID 175 (E): CB 29.061 29.061 30.598 -1.537 RESID 175 (E): H 7.891 7.891 7.364 0.527 RESID 176 (Q): C 176.010 176.010 174.348 1.662 RESID 176 (Q): CA 55.871 55.871 54.524 1.347 RESID 176 (Q): CB 27.612 27.612 27.001 0.611 RESID 177 (A): N 123.211 123.211 124.908 -1.697 RESID 177 (A): C 177.935 177.935 176.266 1.669 RESID 177 (A): CA 52.492 52.492 50.585 1.907 RESID 177 (A): CB 18.267 18.267 21.668 -3.401 RESID 177 (A): H 7.910 7.910 7.725 0.185 RESID 178 (S): N 114.405 114.405 115.249 -0.844 RESID 178 (S): C 174.829 174.829 176.184 -1.355 RESID 178 (S): CA 57.818 57.818 57.979 -0.161 RESID 178 (S): CB 63.324 63.324 64.500 -1.176 RESID 178 (S): H 8.050 8.050 8.794 -0.744 RESID 179 (Q): N 121.601 121.601 123.573 -1.972 RESID 179 (Q): CA 56.477 56.477 59.617 -3.140 RESID 179 (Q): CB 28.612 28.612 28.603 0.009 RESID 179 (Q): H 8.387 8.387 8.895 -0.508 RESID 182 (K): C 177.038 177.038 178.851 -1.813 RESID 183 (N): N 119.440 119.440 118.954 0.486 RESID 183 (N): C 175.535 175.535 177.097 -1.562 RESID 183 (N): CA 53.510 53.510 56.064 -2.554 RESID 183 (N): CB 38.063 38.063 38.277 -0.214 RESID 183 (N): H 8.361 8.361 8.328 0.033 RESID 184 (A): N 123.874 123.874 122.150 1.724 RESID 184 (A): C 178.395 178.395 179.473 -1.078 RESID 184 (A): CA 53.252 53.252 55.100 -1.848 RESID 184 (A): CB 18.013 18.013 18.311 -0.298 RESID 184 (A): H 8.113 8.113 7.646 0.467 RESID 185 (A): N 122.374 122.374 121.270 1.104 RESID 185 (A): C 179.011 179.011 179.400 -0.389 RESID 185 (A): CA 52.991 52.991 55.605 -2.614 RESID 185 (A): CB 17.509 17.509 18.477 -0.968 RESID 185 (A): H 8.228 8.228 7.877 0.351 RESID 186 (T): N 114.868 114.868 111.396 3.472 RESID 186 (T): C 175.524 175.524 176.583 -1.059 RESID 186 (T): CA 64.805 64.805 65.901 -1.096 RESID 186 (T): CB 68.599 68.599 68.813 -0.214 RESID 186 (T): H 8.065 8.065 8.025 0.040 RESID 187 (E): N 120.429 120.429 121.094 -0.665 RESID 187 (E): C 177.966 177.966 177.770 0.196 RESID 187 (E): CA 59.121 59.121 58.620 0.501 RESID 187 (E): CB 28.388 28.388 30.291 -1.903 RESID 187 (E): H 8.501 8.501 8.160 0.341 RESID 188 (T): N 113.138 113.138 110.013 3.125 RESID 188 (T): C 176.432 176.432 175.883 0.549 RESID 188 (T): CA 64.518 64.518 63.366 1.152 RESID 188 (T): CB 68.412 68.412 70.468 -2.056 RESID 188 (T): H 7.655 7.655 8.186 -0.531 RESID 189 (L): N 123.675 123.675 124.855 -1.180 RESID 189 (L): C 177.464 177.464 177.748 -0.284 RESID 189 (L): CA 57.020 57.020 57.941 -0.921 RESID 189 (L): CB 41.061 41.061 41.752 -0.691 RESID 189 (L): H 7.774 7.774 7.790 -0.016 RESID 190 (L): N 119.986 119.986 119.385 0.601 RESID 190 (L): C 180.380 180.380 177.901 2.479 RESID 190 (L): CA 57.020 57.020 57.363 -0.343 RESID 190 (L): CB 40.622 40.622 41.235 -0.613 RESID 190 (L): H 7.555 7.555 7.641 -0.086 RESID 191 (V): N 117.204 117.204 114.655 2.549 RESID 191 (V): C 177.419 177.419 178.814 -1.395 RESID 191 (V): CA 65.633 65.633 65.399 0.234 RESID 191 (V): CB 30.956 30.956 31.711 -0.755 RESID 191 (V): H 7.362 7.362 7.452 -0.090 RESID 192 (Q): N 117.410 117.410 121.363 -3.953 RESID 192 (Q): C 177.688 177.688 177.716 -0.028 RESID 192 (Q): CA 58.390 58.390 58.563 -0.173 RESID 192 (Q): CB 27.993 27.993 28.626 -0.633 RESID 192 (Q): H 7.833 7.833 8.581 -0.748 RESID 193 (N): N 115.828 115.828 115.271 0.557 RESID 193 (N): C 174.885 174.885 173.982 0.903 RESID 193 (N): CA 52.412 52.412 52.795 -0.383 RESID 193 (N): CB 37.762 37.762 39.205 -1.443 RESID 193 (N): H 7.754 7.754 8.460 -0.706 RESID 194 (A): N 124.973 124.973 122.676 2.297 RESID 194 (A): C 175.707 175.707 176.808 -1.101 RESID 194 (A): CA 51.299 51.299 51.945 -0.646 RESID 194 (A): CB 17.899 17.899 19.641 -1.742 RESID 194 (A): H 7.223 7.223 7.486 -0.263 RESID 195 (N): N 119.681 119.681 119.688 -0.007 RESID 195 (N): C 172.979 172.979 175.354 -2.375 RESID 195 (N): CA 50.977 50.977 52.175 -1.198 RESID 195 (N): CB 34.826 34.826 37.573 -2.747 RESID 195 (N): H 8.998 8.998 8.266 0.732 RESID 196 (P): C 178.957 178.957 178.174 0.783 RESID 196 (P): CA 66.313 66.313 66.059 0.254 RESID 196 (P): CB 31.188 31.188 31.800 -0.612 RESID 197 (D): N 115.972 115.972 116.419 -0.447 RESID 197 (D): C 179.114 179.114 178.329 0.785 RESID 197 (D): CA 56.882 56.882 56.291 0.591 RESID 197 (D): CB 40.323 40.323 40.712 -0.389 RESID 197 (D): H 7.626 7.626 8.974 -1.348 RESID 198 (C): N 116.920 116.920 120.090 -3.170 RESID 198 (C): C 176.548 176.548 175.990 0.558 RESID 198 (C): CA 63.112 63.112 61.556 1.556 RESID 198 (C): CB 27.065 27.065 27.692 -0.627 RESID 198 (C): H 8.484 8.484 8.210 0.274 RESID 199 (K): N 122.047 122.047 121.132 0.915 RESID 199 (K): C 178.115 178.115 178.573 -0.458 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.648 0.720 RESID 200 (T): C 176.421 176.421 176.558 -0.137 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.411 -0.106 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.754 1.000 RESID 201 (I): C 178.422 178.422 178.301 0.121 RESID 201 (I): CA 63.967 63.967 63.968 -0.001 RESID 201 (I): CB 37.242 37.242 37.826 -0.584 RESID 201 (I): H 6.717 6.717 7.055 -0.338 RESID 202 (L): N 119.172 119.172 120.431 -1.259 RESID 202 (L): C 180.658 180.658 178.974 1.684 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.439 -0.452 RESID 202 (L): H 8.393 8.393 8.471 -0.078 RESID 203 (K): N 119.364 119.364 118.436 0.928 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.910 0.387 RESID 203 (K): CB 30.704 30.704 32.568 -1.864 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.036 -0.527 RESID 204 (A): C 178.811 178.811 177.605 1.206 RESID 204 (A): CA 52.929 52.929 51.778 1.151 RESID 204 (A): CB 17.493 17.493 19.323 -1.831 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.435 -1.869 RESID 205 (L): C 178.468 178.468 177.427 1.041 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.396 41.396 42.409 -1.013 RESID 205 (L): H 7.325 7.325 7.241 0.084 RESID 206 (G): N 104.977 104.977 107.437 -2.460 RESID 206 (G): C 171.732 171.732 174.925 -3.193 RESID 206 (G): CA 43.912 43.912 44.327 -0.415 RESID 206 (G): H 7.392 7.392 8.432 -1.040 RESID 207 (P): C 178.103 178.103 177.594 0.509 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 106.965 3.025 RESID 208 (G): C 174.548 174.548 173.565 0.983 RESID 208 (G): CA 44.911 44.911 44.436 0.475 RESID 208 (G): H 8.660 8.660 8.288 0.372 RESID 209 (A): N 123.671 123.671 125.159 -1.488 RESID 209 (A): C 177.737 177.737 177.435 0.302 RESID 209 (A): CA 52.003 52.003 52.453 -0.450 RESID 209 (A): CB 18.649 18.649 19.380 -0.731 RESID 209 (A): H 7.060 7.060 7.823 -0.763 RESID 210 (T): N 113.573 113.573 119.712 -6.139 RESID 210 (T): C 175.876 175.876 175.933 -0.057 RESID 210 (T): CA 59.969 59.969 61.450 -1.481 RESID 210 (T): CB 70.921 70.921 70.039 0.882 RESID 210 (T): H 8.509 8.509 9.024 -0.515 RESID 211 (L): N 122.818 122.818 125.305 -2.487 RESID 211 (L): C 179.156 179.156 178.391 0.765 RESID 211 (L): CA 57.717 57.717 58.535 -0.818 RESID 211 (L): CB 40.094 40.094 41.611 -1.517 RESID 211 (L): H 8.808 8.808 8.769 0.039 RESID 212 (E): N 117.954 117.954 118.410 -0.456 RESID 212 (E): C 179.562 179.562 178.994 0.568 RESID 212 (E): CA 59.912 59.912 60.106 -0.194 RESID 212 (E): CB 28.175 28.175 28.845 -0.670 RESID 212 (E): H 8.486 8.486 8.945 -0.459 RESID 213 (E): N 120.923 120.923 119.179 1.744 RESID 213 (E): C 180.145 180.145 179.223 0.922 RESID 213 (E): CA 59.008 59.008 59.349 -0.341 RESID 213 (E): CB 28.702 28.702 29.328 -0.625 RESID 213 (E): H 7.686 7.686 7.445 0.241 RESID 214 (M): N 120.367 120.367 119.093 1.274 RESID 214 (M): C 177.479 177.479 178.432 -0.953 RESID 214 (M): CA 59.799 59.799 59.772 0.028 RESID 214 (M): CB 32.189 32.189 32.700 -0.512 RESID 214 (M): H 8.438 8.438 8.441 -0.003 RESID 215 (M): N 117.265 117.265 119.347 -2.082 RESID 215 (M): C 179.727 179.727 178.197 1.530 RESID 215 (M): CA 58.940 58.940 58.263 0.677 RESID 215 (M): CB 31.807 31.807 31.949 -0.142 RESID 215 (M): H 8.680 8.680 8.407 0.273 RESID 216 (T): N 117.065 117.065 114.612 2.453 RESID 216 (T): C 176.723 176.723 177.250 -0.527 RESID 216 (T): CA 66.075 66.075 66.703 -0.628 RESID 216 (T): CB 68.120 68.120 68.656 -0.536 RESID 216 (T): H 8.238 8.238 7.969 0.269 RESID 217 (A): N 123.284 123.284 124.571 -1.287 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.428 -0.000 RESID 217 (A): CB 18.026 18.026 18.540 -0.513 RESID 217 (A): H 7.900 7.900 8.183 -0.283 RESID 218 (C): N 111.318 111.318 115.697 -4.379 RESID 218 (C): C 175.569 175.569 174.712 0.857 RESID 218 (C): CA 59.945 59.945 57.923 2.022 RESID 218 (C): CB 27.627 27.627 27.818 -0.191 RESID 218 (C): H 7.318 7.318 7.725 -0.407 RESID 219 (Q): N 122.549 122.549 122.643 -0.094 RESID 219 (Q): C 176.515 176.515 176.052 0.463 RESID 219 (Q): CA 57.863 57.863 57.303 0.560 RESID 219 (Q): CB 27.685 27.685 28.850 -1.165 RESID 219 (Q): H 7.437 7.437 7.506 -0.069 RESID 220 (G): N 110.115 110.115 113.611 -3.496 RESID 220 (G): C 174.546 174.546 173.824 0.722 RESID 220 (G): CA 44.931 44.931 45.490 -0.559 RESID 220 (G): H 8.555 8.555 8.669 -0.114 N HA C CA CB H RESID 3 (V): -0.404 ----- -0.278 -1.829 -2.139 -0.101 RESID 4 (Q): 0.861 ----- 0.964 0.121 -0.860 -0.269 RESID 5 (N): 0.985 ----- 0.043 -3.379 -0.865 0.019 RESID 6 (L): -3.484 ----- 0.893 -0.195 -1.531 -0.479 RESID 7 (Q): -0.871 ----- 0.318 0.173 -1.221 -0.861 RESID 8 (G): 1.198 ----- 0.269 -0.065 ----- 0.404 RESID 9 (Q): 1.277 ----- -0.366 -1.272 -0.529 -0.160 RESID 10 (M): -1.450 ----- -0.131 -0.565 -0.716 -0.226 RESID 11 (V): -3.578 ----- -0.067 0.271 -1.639 0.047 RESID 12 (H): -1.269 ----- ----- 0.732 0.951 0.141 RESID 13 (Q): -0.859 ----- -0.054 -0.462 0.590 0.168 RESID 14 (A): -2.968 ----- 0.104 -0.575 -1.601 -0.130 RESID 15 (I): -0.365 ----- -1.855 -0.251 -0.681 -0.277 RESID 16 (S): 1.201 ----- -0.015 -0.872 -1.181 -0.027 RESID 17 (P): ----- ----- 0.704 -0.454 -0.675 ----- RESID 18 (R): -0.686 ----- 1.172 -0.196 -0.739 0.240 RESID 19 (T): 1.873 ----- -0.839 -1.171 -0.757 0.236 RESID 20 (L): 0.035 ----- -0.279 -0.773 -1.273 -0.459 RESID 21 (N): -1.275 ----- -0.107 -0.905 -0.548 0.180 RESID 22 (A): -1.220 ----- ----- -0.688 -0.719 -0.342 RESID 23 (W): ----- ----- -2.205 -2.095 -0.539 ----- RESID 24 (V): 0.052 ----- 0.421 0.004 -0.547 0.087 RESID 25 (K): -3.469 ----- 0.042 -1.037 -1.545 0.176 RESID 26 (V): ----- ----- -0.367 -1.184 ----- ----- RESID 27 (V): 1.659 ----- 1.249 -0.842 -0.912 -0.147 RESID 28 (E): 1.009 ----- -0.635 -0.516 -0.546 0.600 RESID 29 (E): -1.643 ----- -0.086 -0.288 -0.136 -0.102 RESID 30 (K): -4.124 ----- 0.939 0.890 1.533 -0.016 RESID 31 (A): 0.012 ----- -3.136 -2.158 -1.966 0.351 RESID 32 (F): -0.608 ----- 0.573 2.923 -1.618 -0.676 RESID 33 (S): -5.125 ----- -1.059 -0.234 0.321 -0.323 RESID 34 (P): ----- ----- 0.229 0.365 -0.976 ----- RESID 35 (E): 0.549 ----- -1.161 -0.601 0.336 -0.236 RESID 36 (V): -2.536 ----- -1.156 -1.511 -0.534 0.170 RESID 37 (I): -0.944 ----- 0.403 0.025 -1.436 -0.083 RESID 38 (P): ----- ----- 1.349 -1.043 -1.757 ----- RESID 39 (M): -0.765 ----- -1.105 0.108 -0.687 -0.588 RESID 40 (F): -0.152 ----- 1.429 -0.210 -1.249 -0.143 RESID 41 (S): 0.215 ----- 0.345 1.128 ----- 0.318 RESID 42 (A): -0.286 ----- 0.118 -0.284 -1.458 0.274 RESID 44 (S): 0.300 ----- 0.553 -0.052 -0.265 -0.200 RESID 45 (E): 1.934 ----- 0.557 0.202 -1.245 -0.176 RESID 46 (G): 3.523 ----- 0.566 0.175 ----- 0.635 RESID 47 (A): -4.630 ----- 1.205 0.660 -0.168 -0.088 RESID 48 (T): -6.649 ----- -0.114 -0.694 0.570 0.624 RESID 49 (P): ----- ----- -1.506 0.425 -1.937 ----- RESID 50 (Q): -1.016 ----- 0.988 0.678 0.135 -0.132 RESID 51 (D): -0.034 ----- -0.809 -0.114 0.150 0.186 RESID 52 (L): 0.384 ----- 0.002 -0.407 -2.289 -0.275 RESID 53 (N): 0.706 ----- 0.509 -0.158 -1.802 0.216 RESID 54 (T): 2.177 ----- 0.247 -0.096 -1.199 0.356 RESID 55 (M): 0.098 ----- 0.092 0.382 -0.435 -0.075 RESID 56 (L): 0.052 ----- -0.113 -0.484 -1.191 0.472 RESID 57 (N): -1.037 ----- -0.230 -1.563 -1.164 -0.185 RESID 58 (T): -3.283 ----- -0.974 -1.629 -0.154 -0.348 RESID 59 (V): 5.058 ----- -0.994 2.057 -1.269 -0.206 RESID 60 (G): 2.641 ----- -0.846 -2.365 ----- 0.637 RESID 61 (G): 0.499 ----- -1.480 -1.090 ----- -0.182 RESID 62 (H): -2.630 ----- ----- -1.245 0.610 0.409 RESID 63 (Q): -4.913 ----- 1.044 0.327 -1.493 0.364 RESID 64 (A): 0.046 ----- 1.421 -0.537 -1.243 0.077 RESID 65 (A): 0.769 ----- -0.081 -0.417 -0.795 -0.181 RESID 66 (M): -3.040 ----- 1.379 -2.791 -2.896 -0.171 RESID 67 (Q): 1.244 ----- 0.168 -0.783 -1.946 -0.082 RESID 68 (M): 0.994 ----- 0.730 0.720 -0.152 -0.191 RESID 69 (L): 3.190 ----- -0.488 0.494 -0.443 -0.200 RESID 70 (K): -0.673 ----- 0.141 -0.860 -1.466 -0.051 RESID 71 (E): 1.300 ----- 0.114 -0.083 -0.819 0.228 RESID 72 (T): 0.307 ----- -0.526 -0.402 -0.591 0.065 RESID 73 (I): 0.924 ----- -0.742 -0.712 -0.884 -0.255 RESID 74 (N): -0.701 ----- 1.203 -0.970 -1.329 -0.365 RESID 75 (E): 2.096 ----- 0.779 -0.605 -1.040 0.058 RESID 76 (E): 2.134 ----- 0.952 -0.628 -2.264 -0.015 RESID 77 (A): 3.018 ----- -0.703 -0.436 -1.345 0.302 RESID 78 (A): -0.512 ----- 1.107 -0.410 -1.466 -0.243 RESID 79 (E): 1.929 ----- 0.127 -0.905 -1.280 -0.042 RESID 80 (W): -1.390 ----- 1.708 0.570 -0.782 -0.442 RESID 81 (D): 1.028 ----- 0.205 0.287 -1.439 -0.025 RESID 82 (R): 2.346 ----- -0.439 0.495 -0.433 0.375 RESID 83 (L): -0.560 ----- -0.433 -1.716 -0.808 -0.163 RESID 84 (H): 1.660 ----- ----- -0.046 -2.193 -0.094 RESID 85 (P): ----- ----- 0.360 0.136 -1.313 ----- RESID 86 (V): 2.063 ----- 0.702 -1.114 -0.277 -0.018 RESID 87 (H): 0.035 ----- ----- -0.385 -1.661 0.190 RESID 88 (A): -0.283 ----- -0.200 -0.764 -0.798 -0.221 RESID 89 (G): 0.078 ----- -1.570 -0.193 ----- -0.306 RESID 90 (P): ----- ----- 0.653 0.065 -1.214 ----- RESID 91 (I): 0.114 ----- -0.326 -0.005 -0.171 0.043 RESID 92 (A): 0.217 ----- -1.897 -0.863 -1.450 -0.098 RESID 93 (P): ----- ----- 1.001 -0.889 -1.248 ----- RESID 94 (G): 8.530 ----- 0.388 -0.046 ----- 0.459 RESID 95 (Q): 1.571 ----- 0.049 0.016 -2.281 -0.116 RESID 96 (M): 1.366 ----- 0.618 0.019 -1.321 0.055 RESID 97 (R): -2.860 ----- -1.068 -1.609 -2.181 0.110 RESID 98 (E): -1.636 ----- -0.600 -0.992 -0.909 -0.075 RESID 99 (P): ----- ----- 0.791 0.197 ----- ----- RESID 100 (R): 1.652 ----- 0.005 -2.380 -2.207 0.931 RESID 101 (G): 7.904 ----- -0.010 0.643 ----- 2.311 RESID 102 (S): -0.458 ----- 1.119 -0.714 -1.007 0.766 RESID 103 (D): -0.451 ----- 1.726 -0.602 0.237 -0.042 RESID 104 (I): 7.067 ----- -3.792 1.311 -1.700 -0.070 RESID 105 (A): -5.694 ----- -0.325 -1.532 -1.550 -0.646 RESID 106 (G): -4.332 ----- -1.768 -0.816 ----- -0.370 RESID 107 (T): -1.353 ----- 1.222 -1.476 -0.747 0.234 RESID 108 (T): -5.422 ----- -0.715 -1.153 -0.910 -0.520 RESID 109 (S): -3.597 ----- 0.910 -3.593 1.204 -0.857 RESID 110 (T): -3.833 ----- 0.424 -2.490 0.547 0.455 RESID 111 (L): -2.701 ----- 0.071 -1.439 -1.537 0.142 RESID 112 (Q): -1.784 ----- 1.771 -0.535 -0.894 -0.648 RESID 113 (E): 2.421 ----- -1.297 -0.991 -0.404 -0.883 RESID 114 (Q): -1.394 ----- -0.539 0.206 -1.983 -0.273 RESID 115 (I): -1.594 ----- 1.402 0.189 -0.459 -0.079 RESID 116 (G): 3.321 ----- -0.735 -0.142 ----- -0.125 RESID 117 (W): -1.581 ----- 0.696 1.923 -2.443 0.156 RESID 118 (M): -1.148 ----- 0.110 0.424 0.905 0.092 RESID 119 (T): -2.875 ----- -0.795 -1.130 -0.113 0.010 RESID 120 (H): 0.036 ----- ----- -0.278 -3.101 -0.609 RESID 121 (N): -0.745 ----- -1.228 -2.364 0.705 -0.326 RESID 123 (P): ----- ----- 1.243 0.456 -0.446 ----- RESID 124 (I): 0.563 ----- 1.580 0.685 -1.159 -0.380 RESID 125 (P): ----- ----- -0.089 0.380 -2.264 ----- RESID 126 (V): -2.832 ----- -0.638 -0.166 -0.820 0.920 RESID 127 (G): -1.853 ----- -0.936 -0.493 ----- -0.713 RESID 128 (E): -0.402 ----- 0.764 -1.181 -1.058 -0.085 RESID 129 (I): 1.417 ----- -1.163 -0.180 -0.551 0.046 RESID 130 (Y): -2.323 ----- 1.151 -4.668 -1.964 -0.483 RESID 131 (K): -2.728 ----- -0.837 0.183 -1.121 0.067 RESID 132 (R): -1.646 ----- 0.419 -0.151 -1.655 -0.339 RESID 133 (W): 3.682 ----- -0.523 -0.871 -0.131 0.293 RESID 134 (I): -0.365 ----- -0.058 -0.817 -0.557 0.440 RESID 135 (I): 1.546 ----- 0.371 0.375 -1.103 0.596 RESID 136 (L): 1.995 ----- 1.821 0.321 -1.099 -0.026 RESID 137 (G): 1.525 ----- -0.589 -0.051 ----- 0.105 RESID 138 (L): 0.538 ----- 0.190 -0.198 -0.612 0.998 RESID 139 (N): 0.195 ----- 0.362 -0.005 0.176 0.268 RESID 140 (K): -0.854 ----- -0.137 1.028 -0.426 -0.074 RESID 141 (I): -0.032 ----- 0.625 -0.911 -0.785 -0.041 RESID 142 (V): -1.237 ----- 1.979 -0.811 -1.220 0.201 RESID 143 (R): 0.992 ----- -0.272 -0.629 -1.474 -0.502 RESID 144 (M): 0.039 ----- 0.353 -0.590 -1.588 0.251 RESID 145 (Y): -2.441 ----- 0.624 -0.732 2.057 0.173 RESID 146 (S): -4.000 ----- ----- -0.768 -0.418 -0.247 RESID 147 (P): ----- ----- 1.102 0.237 -1.144 ----- RESID 148 (T): -1.742 ----- 0.107 0.008 -1.148 0.042 RESID 149 (S): -3.640 ----- 2.727 -0.687 -0.523 -0.667 RESID 150 (I): 0.570 ----- 0.317 -0.500 -0.933 -0.316 RESID 151 (L): -4.405 ----- 0.824 -1.440 -1.095 -0.948 RESID 152 (D): 1.889 ----- 0.156 0.462 1.107 -0.871 RESID 153 (I): -1.590 ----- -0.970 -1.228 -1.020 -0.175 RESID 154 (R): -1.709 ----- 0.709 -0.182 -1.021 0.248 RESID 155 (Q): 1.729 ----- 0.815 -0.803 -2.679 -0.014 RESID 156 (G): 3.361 ----- -1.370 1.229 ----- 0.673 RESID 157 (P): ----- ----- -0.295 0.558 -2.412 ----- RESID 158 (K): -2.733 ----- -0.197 -1.569 -1.909 0.588 RESID 159 (E): 3.270 ----- -0.030 -1.316 0.418 -0.642 RESID 160 (P): ----- ----- 0.620 -0.254 -0.570 ----- RESID 161 (F): 3.133 ----- -0.071 0.204 -1.252 0.208 RESID 162 (R): -1.517 ----- -0.738 0.635 0.245 0.587 RESID 163 (D): -1.108 ----- 0.832 -0.039 -1.315 -0.884 RESID 164 (Y): 2.908 ----- -1.798 -1.858 -0.877 -0.082 RESID 165 (V): 1.558 ----- 0.118 -0.909 -0.590 0.216 RESID 166 (D): -1.528 ----- 0.243 -0.168 -0.179 -0.341 RESID 167 (R): -0.056 ----- 0.089 0.754 0.001 -0.077 RESID 168 (F): 3.036 ----- 0.140 -0.177 -0.375 0.347 RESID 169 (Y): -2.816 ----- 1.638 1.091 -2.123 -0.140 RESID 170 (K): 1.534 ----- 0.510 -0.371 -0.877 -0.161 RESID 171 (T): 0.742 ----- -0.807 -0.205 -0.792 -0.269 RESID 172 (L): 0.144 ----- 0.261 -0.445 -0.402 -0.253 RESID 173 (R): -1.182 ----- 0.223 -0.755 -0.784 -0.046 RESID 174 (A): 2.922 ----- 1.437 0.846 -1.396 0.250 RESID 175 (E): -0.825 ----- ----- 1.341 -1.537 0.527 RESID 176 (Q): ----- ----- 1.662 1.347 0.611 ----- RESID 177 (A): -1.697 ----- 1.669 1.907 -3.401 0.185 RESID 178 (S): -0.844 ----- -1.355 -0.161 -1.176 -0.744 RESID 179 (Q): -1.972 ----- ----- -3.140 0.009 -0.508 RESID 182 (K): ----- ----- -1.813 ----- ----- ----- RESID 183 (N): 0.486 ----- -1.562 -2.554 -0.214 0.033 RESID 184 (A): 1.724 ----- -1.078 -1.848 -0.298 0.467 RESID 185 (A): 1.104 ----- -0.389 -2.614 -0.968 0.351 RESID 186 (T): 3.472 ----- -1.059 -1.096 -0.214 0.040 RESID 187 (E): -0.665 ----- 0.196 0.501 -1.903 0.341 RESID 188 (T): 3.125 ----- 0.549 1.152 -2.056 -0.531 RESID 189 (L): -1.180 ----- -0.284 -0.921 -0.691 -0.016 RESID 190 (L): 0.601 ----- 2.479 -0.343 -0.613 -0.086 RESID 191 (V): 2.549 ----- -1.395 0.234 -0.755 -0.090 RESID 192 (Q): -3.953 ----- -0.028 -0.173 -0.633 -0.748 RESID 193 (N): 0.557 ----- 0.903 -0.383 -1.443 -0.706 RESID 194 (A): 2.297 ----- -1.101 -0.646 -1.742 -0.263 RESID 195 (N): -0.007 ----- -2.375 -1.198 -2.747 0.732 RESID 196 (P): ----- ----- 0.783 0.254 -0.612 ----- RESID 197 (D): -0.447 ----- 0.785 0.591 -0.389 -1.348 RESID 198 (C): -3.170 ----- 0.558 1.556 -0.627 0.274 RESID 199 (K): 0.915 ----- -0.458 0.854 -1.012 0.807 RESID 200 (T): 0.720 ----- -0.137 0.455 -0.106 -0.186 RESID 201 (I): 1.000 ----- 0.121 -0.001 -0.584 -0.338 RESID 202 (L): -1.259 ----- 1.684 -0.626 -0.452 -0.078 RESID 203 (K): 0.928 ----- 1.247 0.387 -1.864 -0.048 RESID 204 (A): -0.527 ----- 1.206 1.151 -1.831 -0.343 RESID 205 (L): -1.869 ----- 1.041 1.547 -1.013 0.084 RESID 206 (G): -2.460 ----- -3.193 -0.415 ----- -1.040 RESID 207 (P): ----- ----- 0.509 -0.900 -1.158 ----- RESID 208 (G): 3.025 ----- 0.983 0.475 ----- 0.372 RESID 209 (A): -1.488 ----- 0.302 -0.450 -0.731 -0.763 RESID 210 (T): -6.139 ----- -0.057 -1.481 0.882 -0.515 RESID 211 (L): -2.487 ----- 0.765 -0.818 -1.517 0.039 RESID 212 (E): -0.456 ----- 0.568 -0.194 -0.670 -0.459 RESID 213 (E): 1.744 ----- 0.922 -0.341 -0.625 0.241 RESID 214 (M): 1.274 ----- -0.953 0.028 -0.512 -0.003 RESID 215 (M): -2.082 ----- 1.530 0.677 -0.142 0.273 RESID 216 (T): 2.453 ----- -0.527 -0.628 -0.536 0.269 RESID 217 (A): -1.287 ----- 0.993 -0.000 -0.513 -0.283 RESID 218 (C): -4.379 ----- 0.857 2.022 -0.191 -0.407 RESID 219 (Q): -0.094 ----- 0.463 0.560 -1.165 -0.069 RESID 220 (G): -3.496 ----- 0.722 -0.559 ----- -0.114 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 196 Average Difference: 0.207 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 206 Average Difference: -0.088 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 214 Average Difference: 0.364 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 196 Average Difference: 0.919 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 196 Average Difference: 0.036 +/- 0.434 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.968 4.823 RESID 2 (I): C 175.063 175.063 174.600 0.463 RESID 2 (I): CA 60.065 60.065 59.671 0.394 RESID 2 (I): CB 36.867 36.867 41.266 -4.399 RESID 2 (I): H 8.831 8.831 7.982 0.849 RESID 3 (V): N 123.354 123.354 123.548 -0.194 RESID 3 (V): C 173.617 173.617 173.911 -0.294 RESID 3 (V): CA 58.823 58.823 60.664 -1.841 RESID 3 (V): CB 34.329 34.329 36.402 -2.073 RESID 3 (V): H 8.860 8.860 9.019 -0.159 RESID 4 (Q): N 122.481 122.481 122.072 0.409 RESID 4 (Q): C 176.888 176.888 175.647 1.241 RESID 4 (Q): CA 54.550 54.550 54.613 -0.063 RESID 4 (Q): CB 29.830 29.830 30.747 -0.917 RESID 4 (Q): H 8.296 8.296 8.517 -0.221 RESID 5 (N): N 124.947 124.947 123.031 1.916 RESID 5 (N): C 177.119 177.119 177.383 -0.264 RESID 5 (N): CA 50.735 50.735 53.666 -2.931 RESID 5 (N): CB 38.044 38.044 39.549 -1.505 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.157 -4.974 RESID 6 (L): C 178.117 178.117 176.766 1.351 RESID 6 (L): CA 56.988 56.988 57.084 -0.096 RESID 6 (L): CB 40.486 40.486 42.085 -1.599 RESID 6 (L): H 8.105 8.105 8.676 -0.571 RESID 7 (Q): N 116.388 116.388 117.629 -1.241 RESID 7 (Q): C 176.227 176.227 176.250 -0.023 RESID 7 (Q): CA 55.791 55.791 55.630 0.161 RESID 7 (Q): CB 27.704 27.704 28.315 -0.611 RESID 7 (Q): H 7.501 7.501 8.177 -0.676 RESID 8 (G): N 108.183 108.183 107.146 1.037 RESID 8 (G): C 174.173 174.173 173.858 0.315 RESID 8 (G): CA 45.064 45.064 45.238 -0.174 RESID 8 (G): H 8.026 8.026 7.661 0.365 RESID 9 (Q): N 120.487 120.487 119.011 1.476 RESID 9 (Q): C 175.131 175.131 175.560 -0.429 RESID 9 (Q): CA 53.886 53.886 54.977 -1.091 RESID 9 (Q): CB 28.735 28.735 29.164 -0.429 RESID 9 (Q): H 7.851 7.851 8.017 -0.166 RESID 10 (M): N 121.210 121.210 123.091 -1.881 RESID 10 (M): C 175.932 175.932 176.364 -0.432 RESID 10 (M): CA 53.785 53.785 54.167 -0.382 RESID 10 (M): CB 30.347 30.347 30.966 -0.619 RESID 10 (M): H 8.400 8.400 8.621 -0.221 RESID 11 (V): N 120.416 120.416 116.706 3.710 RESID 11 (V): C 174.205 174.205 173.868 0.337 RESID 11 (V): CA 59.235 59.235 58.479 0.756 RESID 11 (V): CB 34.596 34.596 34.941 -0.345 RESID 11 (V): H 9.040 9.040 8.981 0.059 RESID 12 (H): N 121.909 121.909 121.967 -0.058 RESID 12 (H): CA 56.870 56.870 55.919 0.951 RESID 12 (H): CB 31.668 31.668 30.994 0.674 RESID 12 (H): H 8.642 8.642 8.682 -0.040 RESID 13 (Q): N 126.082 126.082 126.956 -0.874 RESID 13 (Q): C 173.720 173.720 174.055 -0.335 RESID 13 (Q): CA 53.626 53.626 54.164 -0.538 RESID 13 (Q): CB 31.475 31.475 30.770 0.705 RESID 13 (Q): H 7.896 7.896 7.753 0.143 RESID 14 (A): N 125.781 125.781 126.842 -1.061 RESID 14 (A): C 178.131 178.131 177.840 0.291 RESID 14 (A): CA 51.739 51.739 52.198 -0.459 RESID 14 (A): CB 18.009 18.009 19.661 -1.652 RESID 14 (A): H 8.247 8.247 8.289 -0.042 RESID 15 (I): N 121.877 121.877 122.997 -1.120 RESID 15 (I): C 174.650 174.650 176.445 -1.795 RESID 15 (I): CA 61.603 61.603 61.776 -0.173 RESID 15 (I): CB 37.613 37.613 38.171 -0.558 RESID 15 (I): H 8.202 8.202 8.524 -0.322 RESID 16 (S): N 123.697 123.697 123.013 0.684 RESID 16 (S): C 174.298 174.298 174.285 0.013 RESID 16 (S): CA 55.836 55.836 57.650 -1.813 RESID 16 (S): CB 63.057 63.057 63.393 -0.336 RESID 16 (S): H 8.384 8.384 8.461 -0.077 RESID 17 (P): C 178.827 178.827 178.407 0.420 RESID 17 (P): CA 64.869 64.869 65.550 -0.681 RESID 17 (P): CB 31.142 31.142 32.005 -0.863 RESID 18 (R): N 116.504 116.504 117.177 -0.673 RESID 18 (R): C 179.351 179.351 178.157 1.194 RESID 18 (R): CA 58.833 58.833 59.421 -0.588 RESID 18 (R): CB 28.926 28.926 29.973 -1.047 RESID 18 (R): H 7.897 7.897 8.569 -0.672 RESID 19 (T): N 119.908 119.908 117.785 2.123 RESID 19 (T): C 175.817 175.817 176.729 -0.912 RESID 19 (T): CA 65.762 65.762 66.678 -0.916 RESID 19 (T): CB 67.762 67.762 68.417 -0.655 RESID 19 (T): H 7.618 7.618 7.335 0.283 RESID 20 (L): N 121.346 121.346 122.381 -1.035 RESID 20 (L): C 178.591 178.591 179.265 -0.674 RESID 20 (L): CA 57.830 57.830 58.401 -0.571 RESID 20 (L): CB 40.426 40.426 41.654 -1.228 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.475 -1.144 RESID 21 (N): C 177.526 177.526 177.446 0.080 RESID 21 (N): CA 55.679 55.679 56.471 -0.792 RESID 21 (N): CB 37.657 37.657 38.816 -1.159 RESID 21 (N): H 8.517 8.517 8.294 0.223 RESID 22 (A): N 122.526 122.526 123.506 -0.980 RESID 22 (A): CA 54.428 54.428 55.180 -0.752 RESID 22 (A): CB 17.409 17.409 18.022 -0.613 RESID 22 (A): H 7.702 7.702 7.978 -0.276 RESID 23 (W): C 175.906 175.906 178.091 -2.185 RESID 23 (W): CA 58.122 58.122 60.124 -2.002 RESID 23 (W): CB 29.341 29.341 29.885 -0.544 RESID 24 (V): N 118.480 118.480 118.340 0.140 RESID 24 (V): C 178.306 178.306 177.838 0.468 RESID 24 (V): CA 66.097 66.097 66.079 0.018 RESID 24 (V): CB 30.675 30.675 31.192 -0.517 RESID 24 (V): H 8.221 8.221 8.098 0.123 RESID 25 (K): N 118.035 118.035 121.209 -3.174 RESID 25 (K): C 178.704 178.704 178.587 0.117 RESID 25 (K): CA 58.386 58.386 59.725 -1.339 RESID 25 (K): CB 30.792 30.792 32.306 -1.514 RESID 25 (K): H 7.698 7.698 7.491 0.207 RESID 26 (V): C 177.469 177.469 178.016 -0.547 RESID 26 (V): CA 65.601 65.601 66.598 -0.997 RESID 27 (V): N 120.533 120.533 118.825 1.708 RESID 27 (V): C 179.017 179.017 177.671 1.346 RESID 27 (V): CA 65.302 65.302 66.070 -0.768 RESID 27 (V): CB 29.846 29.846 30.673 -0.827 RESID 27 (V): H 7.246 7.246 7.354 -0.108 RESID 28 (E): N 119.999 119.999 119.275 0.724 RESID 28 (E): C 178.548 178.548 179.294 -0.746 RESID 28 (E): CA 58.829 58.829 59.356 -0.527 RESID 28 (E): CB 28.996 28.996 29.530 -0.534 RESID 28 (E): H 8.163 8.163 7.576 0.587 RESID 29 (E): N 116.358 116.358 118.314 -1.956 RESID 29 (E): C 178.425 178.425 178.651 -0.226 RESID 29 (E): CA 58.042 58.042 58.087 -0.045 RESID 29 (E): CB 29.953 29.953 30.430 -0.477 RESID 29 (E): H 8.002 8.002 8.016 -0.014 RESID 30 (K): N 115.943 115.943 119.601 -3.658 RESID 30 (K): C 176.723 176.723 175.817 0.906 RESID 30 (K): CA 54.979 54.979 53.980 0.999 RESID 30 (K): CB 31.428 31.428 30.225 1.203 RESID 30 (K): H 8.310 8.310 8.231 0.079 RESID 31 (A): N 123.665 123.665 123.326 0.339 RESID 31 (A): C 174.015 174.015 176.704 -2.689 RESID 31 (A): CA 52.642 52.642 54.420 -1.778 RESID 31 (A): CB 16.588 16.588 18.439 -1.851 RESID 31 (A): H 7.781 7.781 7.266 0.515 RESID 32 (F): N 113.862 113.862 117.163 -3.301 RESID 32 (F): C 174.661 174.661 174.507 0.154 RESID 32 (F): CA 57.609 57.609 55.972 1.637 RESID 32 (F): CB 36.578 36.578 37.967 -1.389 RESID 32 (F): H 7.179 7.179 8.010 -0.831 RESID 33 (S): N 114.864 114.864 117.850 -2.986 RESID 33 (S): C 173.330 173.330 174.640 -1.310 RESID 33 (S): CA 56.575 56.575 56.029 0.546 RESID 33 (S): CB 62.710 62.710 64.112 -1.403 RESID 33 (S): H 7.105 7.105 7.551 -0.446 RESID 34 (P): C 178.587 178.587 178.001 0.586 RESID 34 (P): CA 65.758 65.758 65.235 0.523 RESID 34 (P): CB 30.853 30.853 31.733 -0.880 RESID 35 (E): N 116.240 116.240 118.139 -1.899 RESID 35 (E): C 177.344 177.344 178.369 -1.025 RESID 35 (E): CA 58.325 58.325 58.631 -0.306 RESID 35 (E): CB 28.896 28.896 28.952 -0.056 RESID 35 (E): H 8.506 8.506 7.722 0.784 RESID 36 (V): N 117.206 117.206 119.647 -2.441 RESID 36 (V): C 176.812 176.812 177.178 -0.366 RESID 36 (V): CA 64.643 64.643 66.032 -1.389 RESID 36 (V): CB 30.708 30.708 32.060 -1.352 RESID 36 (V): H 8.179 8.179 7.774 0.405 RESID 37 (I): N 119.576 119.576 120.415 -0.839 RESID 37 (I): C 175.364 175.364 174.844 0.520 RESID 37 (I): CA 67.294 67.294 67.270 0.024 RESID 37 (I): CB 34.031 34.031 35.539 -1.508 RESID 37 (I): H 7.438 7.438 7.562 -0.124 RESID 38 (P): C 180.208 180.208 179.045 1.163 RESID 38 (P): CA 64.991 64.991 65.953 -0.962 RESID 38 (P): CB 29.647 29.647 31.585 -1.938 RESID 39 (M): N 116.413 116.413 116.585 -0.172 RESID 39 (M): C 177.328 177.328 178.301 -0.973 RESID 39 (M): CA 57.774 57.774 57.456 0.317 RESID 39 (M): CB 31.107 31.107 31.642 -0.534 RESID 39 (M): H 7.024 7.024 7.519 -0.495 RESID 40 (F): N 120.989 120.989 121.005 -0.016 RESID 40 (F): C 178.739 178.739 177.303 1.436 RESID 40 (F): CA 61.458 61.458 61.695 -0.237 RESID 40 (F): CB 37.571 37.571 38.938 -1.367 RESID 40 (F): H 8.736 8.736 8.973 -0.237 RESID 41 (S): N 114.834 114.834 115.645 -0.811 RESID 41 (S): C 175.784 175.784 175.772 0.012 RESID 41 (S): CA 61.979 61.979 61.456 0.523 RESID 41 (S): H 8.329 8.329 8.184 0.145 RESID 42 (A): N 122.458 122.458 123.658 -1.200 RESID 42 (A): C 180.324 180.324 180.386 -0.062 RESID 42 (A): CA 54.372 54.372 54.472 -0.100 RESID 42 (A): CB 17.418 17.418 18.923 -1.505 RESID 42 (A): H 7.710 7.710 7.461 0.249 RESID 44 (S): N 109.668 109.668 112.616 -2.948 RESID 44 (S): C 174.789 174.789 173.839 0.950 RESID 44 (S): CA 57.032 57.032 58.097 -1.065 RESID 44 (S): CB 62.801 62.801 62.670 0.131 RESID 44 (S): H 7.079 7.079 7.534 -0.455 RESID 45 (E): N 125.622 125.622 121.449 4.173 RESID 45 (E): C 178.227 178.227 177.029 1.198 RESID 45 (E): CA 57.752 57.752 57.566 0.185 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.043 -0.028 RESID 46 (G): N 115.828 115.828 111.197 4.631 RESID 46 (G): C 174.318 174.318 174.284 0.034 RESID 46 (G): CA 45.438 45.438 44.927 0.511 RESID 46 (G): H 9.212 9.212 8.453 0.759 RESID 47 (A): N 120.284 120.284 124.661 -4.377 RESID 47 (A): C 178.457 178.457 177.076 1.381 RESID 47 (A): CA 52.699 52.699 52.080 0.619 RESID 47 (A): CB 19.291 19.291 19.531 -0.240 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.228 -6.779 RESID 48 (T): C 174.625 174.625 174.552 0.073 RESID 48 (T): CA 59.499 59.499 60.443 -0.944 RESID 48 (T): CB 68.913 68.913 68.590 0.323 RESID 48 (T): H 8.718 8.718 8.190 0.529 RESID 49 (P): C 176.943 176.943 178.455 -1.512 RESID 49 (P): CA 66.751 66.751 66.285 0.466 RESID 49 (P): CB 29.736 29.736 31.638 -1.902 RESID 50 (Q): N 116.424 116.424 117.251 -0.827 RESID 50 (Q): C 178.919 178.919 177.806 1.113 RESID 50 (Q): CA 59.693 59.693 59.138 0.555 RESID 50 (Q): CB 28.084 28.084 28.257 -0.173 RESID 50 (Q): H 8.342 8.342 7.904 0.438 RESID 51 (D): N 120.826 120.826 120.399 0.427 RESID 51 (D): C 178.224 178.224 179.037 -0.813 RESID 51 (D): CA 57.228 57.228 57.279 -0.051 RESID 51 (D): CB 40.617 40.617 40.570 0.047 RESID 51 (D): H 7.919 7.919 7.669 0.250 RESID 52 (L): N 120.317 120.317 119.649 0.668 RESID 52 (L): C 178.982 178.982 179.098 -0.116 RESID 52 (L): CA 57.690 57.690 58.189 -0.499 RESID 52 (L): CB 39.442 39.442 41.767 -2.325 RESID 52 (L): H 8.039 8.039 8.332 -0.293 RESID 53 (N): N 118.163 118.163 117.223 0.940 RESID 53 (N): C 178.149 178.149 177.549 0.600 RESID 53 (N): CA 56.040 56.040 56.065 -0.025 RESID 53 (N): CB 36.716 36.716 38.551 -1.835 RESID 53 (N): H 8.595 8.595 8.398 0.198 RESID 54 (T): N 120.183 120.183 118.052 2.131 RESID 54 (T): C 177.093 177.093 176.351 0.742 RESID 54 (T): CA 66.747 66.747 67.059 -0.312 RESID 54 (T): CB 67.605 67.605 68.921 -1.316 RESID 54 (T): H 8.362 8.362 8.031 0.331 RESID 55 (M): N 120.374 120.374 119.400 0.974 RESID 55 (M): C 179.477 179.477 179.288 0.189 RESID 55 (M): CA 59.922 59.922 57.949 1.973 RESID 55 (M): CB 32.091 32.091 31.560 0.531 RESID 55 (M): H 7.905 7.905 7.979 -0.074 RESID 56 (L): N 121.034 121.034 120.112 0.922 RESID 56 (L): C 178.977 178.977 179.410 -0.433 RESID 56 (L): CA 57.690 57.690 57.561 0.129 RESID 56 (L): CB 40.223 40.223 41.323 -1.100 RESID 56 (L): H 8.525 8.525 8.048 0.477 RESID 57 (N): N 116.447 116.447 118.600 -2.153 RESID 57 (N): C 177.102 177.102 177.746 -0.644 RESID 57 (N): CA 54.773 54.773 56.028 -1.255 RESID 57 (N): CB 37.490 37.490 38.698 -1.208 RESID 57 (N): H 8.375 8.375 8.651 -0.276 RESID 58 (T): N 111.724 111.724 114.774 -3.050 RESID 58 (T): C 174.958 174.958 175.669 -0.711 RESID 58 (T): CA 63.653 63.653 65.259 -1.606 RESID 58 (T): CB 68.986 68.986 69.132 -0.146 RESID 58 (T): H 7.483 7.483 7.867 -0.384 RESID 59 (V): N 120.153 120.153 115.759 4.394 RESID 59 (V): C 175.994 175.994 176.642 -0.648 RESID 59 (V): CA 62.564 62.564 60.526 2.038 RESID 59 (V): CB 30.523 30.523 31.245 -0.722 RESID 59 (V): H 7.307 7.307 7.549 -0.242 RESID 60 (G): N 113.309 113.309 111.053 2.256 RESID 60 (G): C 174.472 174.472 175.263 -0.791 RESID 60 (G): CA 44.892 44.892 47.303 -2.411 RESID 60 (G): H 8.197 8.197 7.506 0.691 RESID 61 (G): N 108.981 108.981 108.573 0.408 RESID 61 (G): C 173.931 173.931 175.431 -1.500 RESID 61 (G): CA 44.938 44.938 45.993 -1.055 RESID 61 (G): H 8.205 8.205 8.396 -0.191 RESID 62 (H): N 119.423 119.423 122.935 -3.512 RESID 62 (H): CA 55.375 55.375 55.737 -0.362 RESID 62 (H): CB 28.338 28.338 27.946 0.392 RESID 62 (H): H 8.249 8.249 7.802 0.447 RESID 63 (Q): N 120.112 120.112 125.308 -5.196 RESID 63 (Q): C 178.619 178.619 177.086 1.533 RESID 63 (Q): CA 60.016 60.016 59.124 0.892 RESID 63 (Q): CB 27.470 27.470 28.291 -0.821 RESID 63 (Q): H 8.312 8.312 8.028 0.284 RESID 64 (A): N 122.070 122.070 122.012 0.058 RESID 64 (A): C 180.645 180.645 179.244 1.401 RESID 64 (A): CA 54.363 54.363 54.524 -0.161 RESID 64 (A): CB 16.830 16.830 17.688 -0.858 RESID 64 (A): H 8.646 8.646 8.488 0.158 RESID 65 (A): N 122.101 122.101 121.780 0.321 RESID 65 (A): C 179.165 179.165 179.225 -0.060 RESID 65 (A): CA 54.323 54.323 55.028 -0.705 RESID 65 (A): CB 17.403 17.403 18.576 -1.173 RESID 65 (A): H 7.938 7.938 8.285 -0.347 RESID 66 (M): N 115.922 115.922 118.497 -2.575 RESID 66 (M): C 179.437 179.437 178.333 1.104 RESID 66 (M): CA 56.210 56.210 58.287 -2.077 RESID 66 (M): CB 29.680 29.680 32.007 -2.327 RESID 66 (M): H 8.328 8.328 8.487 -0.159 RESID 67 (Q): N 120.598 120.598 118.432 2.166 RESID 67 (Q): C 178.374 178.374 178.457 -0.083 RESID 67 (Q): CA 58.420 58.420 58.826 -0.406 RESID 67 (Q): CB 26.882 26.882 28.191 -1.309 RESID 67 (Q): H 8.174 8.174 8.202 -0.028 RESID 68 (M): N 119.693 119.693 120.497 -0.804 RESID 68 (M): C 179.669 179.669 178.418 1.251 RESID 68 (M): CA 58.406 58.406 57.846 0.560 RESID 68 (M): CB 31.717 31.717 32.222 -0.505 RESID 68 (M): H 7.557 7.557 7.692 -0.135 RESID 69 (L): N 123.248 123.248 119.874 3.374 RESID 69 (L): C 178.454 178.454 178.843 -0.389 RESID 69 (L): CA 58.521 58.521 57.997 0.524 RESID 69 (L): CB 40.712 40.712 41.245 -0.532 RESID 69 (L): H 8.287 8.287 8.389 -0.102 RESID 70 (K): N 119.528 119.528 120.136 -0.608 RESID 70 (K): C 178.891 178.891 178.634 0.257 RESID 70 (K): CA 59.369 59.369 60.394 -1.025 RESID 70 (K): CB 30.800 30.800 32.273 -1.473 RESID 70 (K): H 8.306 8.306 8.357 -0.051 RESID 71 (E): N 119.059 119.059 118.154 0.905 RESID 71 (E): C 179.464 179.464 179.224 0.240 RESID 71 (E): CA 59.103 59.103 59.044 0.059 RESID 71 (E): CB 28.395 28.395 29.138 -0.743 RESID 71 (E): H 8.163 8.163 7.930 0.233 RESID 72 (T): N 117.976 117.976 116.950 1.026 RESID 72 (T): C 175.916 175.916 176.482 -0.566 RESID 72 (T): CA 66.907 66.907 67.358 -0.451 RESID 72 (T): CB 68.163 68.163 68.669 -0.506 RESID 72 (T): H 7.794 7.794 7.676 0.118 RESID 73 (I): N 122.293 122.293 122.027 0.266 RESID 73 (I): C 176.844 176.844 177.581 -0.737 RESID 73 (I): CA 65.347 65.347 65.769 -0.422 RESID 73 (I): CB 37.020 37.020 37.839 -0.819 RESID 73 (I): H 8.260 8.260 8.582 -0.322 RESID 74 (N): N 116.956 116.956 118.129 -1.173 RESID 74 (N): C 178.642 178.642 177.599 1.043 RESID 74 (N): CA 55.588 55.588 56.748 -1.161 RESID 74 (N): CB 37.023 37.023 38.184 -1.161 RESID 74 (N): H 8.165 8.165 8.577 -0.412 RESID 75 (E): N 122.128 122.128 120.701 1.427 RESID 75 (E): C 179.549 179.549 178.595 0.954 RESID 75 (E): CA 58.896 58.896 59.042 -0.146 RESID 75 (E): CB 28.408 28.408 29.174 -0.766 RESID 75 (E): H 7.915 7.915 7.859 0.056 RESID 76 (E): N 120.857 120.857 119.028 1.829 RESID 76 (E): C 179.419 179.419 178.584 0.835 RESID 76 (E): CA 57.647 57.647 58.296 -0.649 RESID 76 (E): CB 26.078 26.078 28.354 -2.276 RESID 76 (E): H 8.090 8.090 8.107 -0.017 RESID 77 (A): N 124.318 124.318 121.294 3.024 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.437 54.437 54.858 -0.421 RESID 77 (A): CB 16.640 16.640 17.968 -1.329 RESID 77 (A): H 8.246 8.246 7.933 0.313 RESID 78 (A): N 119.667 119.667 120.565 -0.898 RESID 78 (A): C 181.374 181.374 179.968 1.406 RESID 78 (A): CA 54.261 54.261 54.977 -0.716 RESID 78 (A): CB 16.777 16.777 18.236 -1.459 RESID 78 (A): H 7.439 7.439 7.723 -0.284 RESID 79 (E): N 121.472 121.472 118.963 2.509 RESID 79 (E): C 178.435 178.435 178.519 -0.084 RESID 79 (E): CA 58.099 58.099 58.950 -0.851 RESID 79 (E): CB 28.086 28.086 29.620 -1.534 RESID 79 (E): H 7.696 7.696 7.622 0.074 RESID 80 (W): N 121.572 121.572 122.115 -0.543 RESID 80 (W): C 179.617 179.617 178.426 1.191 RESID 80 (W): CA 61.361 61.361 60.547 0.814 RESID 80 (W): CB 28.839 28.839 29.669 -0.830 RESID 80 (W): H 8.413 8.413 8.756 -0.343 RESID 81 (D): N 120.002 120.002 119.097 0.905 RESID 81 (D): C 178.558 178.558 178.007 0.551 RESID 81 (D): CA 57.136 57.136 57.091 0.045 RESID 81 (D): CB 38.951 38.951 40.870 -1.919 RESID 81 (D): H 8.161 8.161 8.259 -0.098 RESID 82 (R): N 121.010 121.010 118.352 2.658 RESID 82 (R): C 178.218 178.218 178.538 -0.320 RESID 82 (R): CA 58.773 58.773 57.807 0.966 RESID 82 (R): CB 29.605 29.605 29.544 0.061 RESID 82 (R): H 7.766 7.766 7.503 0.263 RESID 83 (L): N 117.107 117.107 118.623 -1.516 RESID 83 (L): C 176.303 176.303 177.108 -0.805 RESID 83 (L): CA 54.728 54.728 56.509 -1.781 RESID 83 (L): CB 41.570 41.570 42.235 -0.665 RESID 83 (L): H 7.525 7.525 8.013 -0.488 RESID 84 (H): N 117.358 117.358 114.102 3.256 RESID 84 (H): CA 52.667 52.667 52.454 0.213 RESID 84 (H): CB 26.492 26.492 28.366 -1.874 RESID 84 (H): H 7.603 7.603 7.932 -0.329 RESID 85 (P): C 177.121 177.121 176.922 0.199 RESID 85 (P): CA 62.693 62.693 62.628 0.065 RESID 85 (P): CB 30.970 30.970 32.484 -1.514 RESID 86 (V): N 121.059 121.059 119.089 1.970 RESID 86 (V): C 176.303 176.303 176.118 0.185 RESID 86 (V): CA 61.702 61.702 62.680 -0.978 RESID 86 (V): CB 31.957 31.957 32.441 -0.484 RESID 86 (V): H 8.126 8.126 8.057 0.069 RESID 87 (H): N 125.415 125.415 121.208 4.207 RESID 87 (H): CA 55.425 55.425 54.692 0.733 RESID 87 (H): CB 29.192 29.192 30.275 -1.083 RESID 87 (H): H 8.746 8.746 7.815 0.931 RESID 88 (A): N 127.648 127.648 127.647 0.001 RESID 88 (A): C 177.480 177.480 178.086 -0.606 RESID 88 (A): CA 51.855 51.855 52.578 -0.723 RESID 88 (A): CB 18.400 18.400 18.986 -0.586 RESID 88 (A): H 8.377 8.377 8.623 -0.246 RESID 89 (G): N 109.302 109.302 108.782 0.520 RESID 89 (G): C 171.236 171.236 173.478 -2.242 RESID 89 (G): CA 43.948 43.948 43.989 -0.041 RESID 89 (G): H 7.929 7.929 8.263 -0.334 RESID 90 (P): C 176.953 176.953 176.359 0.594 RESID 90 (P): CA 62.511 62.511 62.866 -0.355 RESID 90 (P): CB 31.228 31.228 32.669 -1.442 RESID 91 (I): N 122.181 122.181 117.044 5.137 RESID 91 (I): C 175.776 175.776 175.475 0.301 RESID 91 (I): CA 59.711 59.711 60.363 -0.652 RESID 91 (I): CB 37.679 37.679 38.514 -0.835 RESID 91 (I): H 8.239 8.239 8.071 0.168 RESID 92 (A): N 130.746 130.746 129.915 0.831 RESID 92 (A): C 175.049 175.049 177.328 -2.279 RESID 92 (A): CA 50.054 50.054 50.623 -0.569 RESID 92 (A): CB 17.059 17.059 18.251 -1.192 RESID 92 (A): H 8.260 8.260 8.468 -0.208 RESID 93 (P): C 178.165 178.165 177.183 0.982 RESID 93 (P): CA 63.580 63.580 64.463 -0.883 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.275 112.275 103.739 8.536 RESID 94 (G): C 174.269 174.269 173.848 0.421 RESID 94 (G): CA 44.895 44.895 44.927 -0.032 RESID 94 (G): H 8.610 8.610 8.138 0.472 RESID 95 (Q): N 120.052 120.052 118.851 1.201 RESID 95 (Q): C 175.195 175.195 175.306 -0.111 RESID 95 (Q): CA 54.175 54.175 54.268 -0.093 RESID 95 (Q): CB 28.925 28.925 31.241 -2.316 RESID 95 (Q): H 7.785 7.785 7.913 -0.128 RESID 96 (M): N 121.572 121.572 119.866 1.706 RESID 96 (M): C 176.072 176.072 175.881 0.191 RESID 96 (M): CA 54.297 54.297 53.454 0.843 RESID 96 (M): CB 33.491 33.491 34.389 -0.898 RESID 96 (M): H 8.414 8.414 8.306 0.108 RESID 97 (R): N 123.907 123.907 124.576 -0.669 RESID 97 (R): C 174.875 174.875 176.126 -1.251 RESID 97 (R): CA 54.851 54.851 56.418 -1.567 RESID 97 (R): CB 29.102 29.102 31.120 -2.018 RESID 97 (R): H 8.664 8.664 8.610 0.054 RESID 98 (E): N 123.482 123.482 126.155 -2.673 RESID 98 (E): C 174.698 174.698 175.076 -0.378 RESID 98 (E): CA 53.830 53.830 54.684 -0.854 RESID 98 (E): CB 28.870 28.870 29.456 -0.585 RESID 98 (E): H 8.642 8.642 8.813 -0.171 RESID 99 (P): C 177.311 177.311 176.849 0.462 RESID 99 (P): CA 62.255 62.255 62.002 0.253 RESID 100 (R): N 122.208 122.208 120.923 1.285 RESID 100 (R): C 178.541 178.541 178.508 0.033 RESID 100 (R): CA 52.801 52.801 54.044 -1.243 RESID 100 (R): CB 29.642 29.642 31.317 -1.675 RESID 100 (R): H 9.697 9.697 8.471 1.226 RESID 101 (G): N 117.170 117.170 108.701 8.469 RESID 101 (G): C 176.082 176.082 175.998 0.084 RESID 101 (G): CA 48.020 48.020 47.374 0.646 RESID 101 (G): H 11.573 11.573 9.176 2.397 RESID 102 (S): N 115.094 115.094 115.321 -0.227 RESID 102 (S): C 176.937 176.937 175.843 1.094 RESID 102 (S): CA 60.434 60.434 60.578 -0.144 RESID 102 (S): CB 61.273 61.273 62.313 -1.040 RESID 102 (S): H 9.196 9.196 8.366 0.830 RESID 103 (D): N 123.328 123.328 123.736 -0.408 RESID 103 (D): C 179.792 179.792 177.894 1.898 RESID 103 (D): CA 56.436 56.436 56.910 -0.474 RESID 103 (D): CB 40.620 40.620 40.361 0.259 RESID 103 (D): H 7.310 7.310 7.350 -0.040 RESID 104 (I): N 126.102 126.102 118.984 7.118 RESID 104 (I): C 172.720 172.720 176.497 -3.777 RESID 104 (I): CA 65.307 65.307 63.990 1.317 RESID 104 (I): CB 35.733 35.733 37.407 -1.674 RESID 104 (I): H 7.372 7.372 7.411 -0.039 RESID 105 (A): N 112.554 112.554 118.228 -5.674 RESID 105 (A): C 177.247 177.247 177.560 -0.313 RESID 105 (A): CA 50.100 50.100 51.620 -1.520 RESID 105 (A): CB 17.583 17.583 19.120 -1.537 RESID 105 (A): H 6.904 6.904 7.528 -0.624 RESID 106 (G): N 102.538 102.538 106.852 -4.314 RESID 106 (G): C 173.806 173.806 175.566 -1.760 RESID 106 (G): CA 44.927 44.927 45.733 -0.806 RESID 106 (G): H 6.898 6.898 7.249 -0.351 RESID 107 (T): N 113.544 113.544 115.058 -1.514 RESID 107 (T): C 177.016 177.016 175.655 1.361 RESID 107 (T): CA 63.516 63.516 65.009 -1.493 RESID 107 (T): CB 68.163 68.163 68.960 -0.797 RESID 107 (T): H 8.163 8.163 7.954 0.209 RESID 108 (T): N 106.573 106.573 113.005 -6.432 RESID 108 (T): C 173.268 173.268 174.148 -0.880 RESID 108 (T): CA 60.605 60.605 61.578 -0.973 RESID 108 (T): CB 68.841 68.841 69.639 -0.798 RESID 108 (T): H 7.075 7.075 7.585 -0.510 RESID 109 (S): N 112.536 112.536 117.090 -4.554 RESID 109 (S): C 174.094 174.094 173.680 0.414 RESID 109 (S): CA 53.701 53.701 56.932 -3.231 RESID 109 (S): CB 65.895 65.895 66.756 -0.861 RESID 109 (S): H 7.060 7.060 7.758 -0.698 RESID 110 (T): N 113.004 113.004 114.027 -1.023 RESID 110 (T): C 175.876 175.876 175.688 0.188 RESID 110 (T): CA 59.162 59.162 60.111 -0.949 RESID 110 (T): CB 70.769 70.769 70.375 0.394 RESID 110 (T): H 8.787 8.787 8.352 0.435 RESID 111 (L): N 122.967 122.967 123.785 -0.818 RESID 111 (L): C 178.174 178.174 178.312 -0.138 RESID 111 (L): CA 56.860 56.860 57.928 -1.067 RESID 111 (L): CB 39.984 39.984 41.181 -1.197 RESID 111 (L): H 8.741 8.741 8.704 0.037 RESID 112 (Q): N 116.024 116.024 117.019 -0.995 RESID 112 (Q): C 179.694 179.694 178.535 1.159 RESID 112 (Q): CA 59.104 59.104 59.460 -0.356 RESID 112 (Q): CB 26.831 26.831 27.744 -0.913 RESID 112 (Q): H 8.081 8.081 8.800 -0.719 RESID 113 (E): N 121.141 121.141 119.972 1.169 RESID 113 (E): C 177.759 177.759 179.055 -1.296 RESID 113 (E): CA 58.358 58.358 59.092 -0.734 RESID 113 (E): CB 28.283 28.283 29.150 -0.867 RESID 113 (E): H 7.593 7.593 7.640 -0.047 RESID 114 (Q): N 118.198 118.198 119.391 -1.193 RESID 114 (Q): C 178.242 178.242 178.653 -0.411 RESID 114 (Q): CA 59.583 59.583 59.477 0.106 RESID 114 (Q): CB 26.944 26.944 28.927 -1.983 RESID 114 (Q): H 7.933 7.933 8.160 -0.227 RESID 115 (I): N 118.448 118.448 120.119 -1.671 RESID 115 (I): C 179.560 179.560 178.367 1.193 RESID 115 (I): CA 65.155 65.155 64.779 0.376 RESID 115 (I): CB 37.279 37.279 37.770 -0.491 RESID 115 (I): H 8.568 8.568 8.612 -0.044 RESID 116 (G): N 111.302 111.302 108.088 3.214 RESID 116 (G): C 176.050 176.050 175.613 0.437 RESID 116 (G): CA 46.771 46.771 46.834 -0.063 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.129 0.747 RESID 117 (W): C 178.942 178.942 178.199 0.743 RESID 117 (W): CA 61.621 61.621 58.830 2.791 RESID 117 (W): CB 26.857 26.857 29.499 -2.642 RESID 117 (W): H 8.199 8.199 7.828 0.371 RESID 118 (M): N 116.528 116.528 117.880 -1.352 RESID 118 (M): C 177.384 177.384 177.320 0.064 RESID 118 (M): CA 59.275 59.275 57.916 1.359 RESID 118 (M): CB 33.959 33.959 32.596 1.363 RESID 118 (M): H 8.442 8.442 8.358 0.084 RESID 119 (T): N 105.036 105.036 108.493 -3.457 RESID 119 (T): C 173.698 173.698 174.550 -0.852 RESID 119 (T): CA 60.667 60.667 61.565 -0.898 RESID 119 (T): CB 69.513 69.513 69.149 0.364 RESID 119 (T): H 7.840 7.840 7.817 0.023 RESID 120 (H): N 123.828 123.828 123.377 0.451 RESID 120 (H): CA 56.865 56.865 56.513 0.352 RESID 120 (H): CB 28.064 28.064 31.311 -3.247 RESID 120 (H): H 7.160 7.160 7.822 -0.662 RESID 121 (N): N 119.862 119.862 119.941 -0.079 RESID 121 (N): C 172.676 172.676 173.493 -0.817 RESID 121 (N): CA 48.832 48.832 50.580 -1.748 RESID 121 (N): CB 39.097 39.097 38.255 0.842 RESID 121 (N): H 7.310 7.310 7.348 -0.038 RESID 123 (P): C 177.534 177.534 176.080 1.454 RESID 123 (P): CA 63.741 63.741 63.258 0.483 RESID 123 (P): CB 31.775 31.775 32.269 -0.494 RESID 124 (I): N 122.925 122.925 121.956 0.969 RESID 124 (I): C 176.283 176.283 174.813 1.470 RESID 124 (I): CA 58.730 58.730 57.191 1.540 RESID 124 (I): CB 37.233 37.233 37.906 -0.673 RESID 124 (I): H 8.174 8.174 8.637 -0.463 RESID 125 (P): C 176.868 176.868 177.770 -0.902 RESID 125 (P): CA 62.385 62.385 62.021 0.364 RESID 125 (P): CB 27.782 27.782 29.782 -2.000 RESID 126 (V): N 116.272 116.272 118.765 -2.493 RESID 126 (V): C 176.584 176.584 177.067 -0.483 RESID 126 (V): CA 65.369 65.369 65.740 -0.371 RESID 126 (V): CB 29.835 29.835 30.485 -0.650 RESID 126 (V): H 8.968 8.968 8.211 0.757 RESID 127 (G): N 106.453 106.453 108.677 -2.224 RESID 127 (G): C 174.703 174.703 175.406 -0.703 RESID 127 (G): CA 46.759 46.759 47.269 -0.510 RESID 127 (G): H 7.649 7.649 8.272 -0.623 RESID 128 (E): N 121.659 121.659 121.854 -0.195 RESID 128 (E): C 179.564 179.564 178.646 0.918 RESID 128 (E): CA 57.803 57.803 59.125 -1.322 RESID 128 (E): CB 28.427 28.427 29.516 -1.089 RESID 128 (E): H 7.491 7.491 7.534 -0.043 RESID 129 (I): N 121.519 121.519 119.702 1.817 RESID 129 (I): C 176.160 176.160 177.578 -1.418 RESID 129 (I): CA 64.796 64.796 63.643 1.153 RESID 129 (I): CB 37.048 37.048 36.429 0.619 RESID 129 (I): H 7.994 7.994 7.992 0.002 RESID 130 (Y): N 117.160 117.160 120.158 -2.998 RESID 130 (Y): C 178.253 178.253 177.336 0.917 RESID 130 (Y): CA 55.169 55.169 60.291 -5.122 RESID 130 (Y): CB 35.832 35.832 37.763 -1.931 RESID 130 (Y): H 7.161 7.161 7.716 -0.555 RESID 131 (K): N 116.788 116.788 119.362 -2.574 RESID 131 (K): C 177.725 177.725 178.915 -1.190 RESID 131 (K): CA 59.987 59.987 59.812 0.175 RESID 131 (K): CB 31.065 31.065 32.146 -1.081 RESID 131 (K): H 7.892 7.892 7.796 0.096 RESID 132 (R): N 118.026 118.026 119.022 -0.996 RESID 132 (R): C 179.174 179.174 178.978 0.196 RESID 132 (R): CA 59.443 59.443 59.391 0.052 RESID 132 (R): CB 28.352 28.352 29.721 -1.369 RESID 132 (R): H 7.443 7.443 7.814 -0.371 RESID 133 (W): N 122.221 122.221 119.523 2.698 RESID 133 (W): C 178.412 178.412 178.949 -0.537 RESID 133 (W): CA 57.964 57.964 58.987 -1.024 RESID 133 (W): CB 28.473 28.473 28.303 0.170 RESID 133 (W): H 7.838 7.838 7.594 0.244 RESID 134 (I): N 119.651 119.651 120.007 -0.356 RESID 134 (I): C 178.206 178.206 178.248 -0.042 RESID 134 (I): CA 64.967 64.967 65.773 -0.806 RESID 134 (I): CB 36.899 36.899 37.444 -0.545 RESID 134 (I): H 8.356 8.356 7.905 0.451 RESID 135 (I): N 121.563 121.563 120.002 1.561 RESID 135 (I): C 178.458 178.458 178.074 0.384 RESID 135 (I): CA 65.746 65.746 65.353 0.393 RESID 135 (I): CB 36.587 36.587 37.673 -1.086 RESID 135 (I): H 8.721 8.721 8.108 0.613 RESID 136 (L): N 122.910 122.910 120.904 2.006 RESID 136 (L): C 180.667 180.667 178.837 1.830 RESID 136 (L): CA 58.362 58.362 58.037 0.325 RESID 136 (L): CB 40.278 40.278 41.371 -1.093 RESID 136 (L): H 8.195 8.195 8.209 -0.014 RESID 137 (G): N 108.300 108.300 106.960 1.340 RESID 137 (G): C 175.559 175.559 176.080 -0.521 RESID 137 (G): CA 47.114 47.114 47.249 -0.135 RESID 137 (G): H 8.104 8.104 8.051 0.053 RESID 138 (L): N 123.101 123.101 122.752 0.349 RESID 138 (L): C 178.850 178.850 178.742 0.108 RESID 138 (L): CA 57.568 57.568 57.591 -0.023 RESID 138 (L): CB 40.986 40.986 41.405 -0.419 RESID 138 (L): H 9.333 9.333 8.251 1.082 RESID 139 (N): N 117.852 117.852 117.531 0.321 RESID 139 (N): C 177.742 177.742 177.426 0.316 RESID 139 (N): CA 56.533 56.533 56.565 -0.032 RESID 139 (N): CB 38.540 38.540 38.450 0.090 RESID 139 (N): H 8.600 8.600 8.342 0.258 RESID 140 (K): N 119.693 119.693 120.350 -0.657 RESID 140 (K): C 178.941 178.941 179.048 -0.107 RESID 140 (K): CA 59.532 59.532 59.379 0.153 RESID 140 (K): CB 31.590 31.590 32.372 -0.782 RESID 140 (K): H 7.498 7.498 7.544 -0.046 RESID 141 (I): N 120.496 120.496 120.135 0.361 RESID 141 (I): C 178.242 178.242 177.877 0.365 RESID 141 (I): CA 64.715 64.715 65.356 -0.641 RESID 141 (I): CB 37.361 37.361 38.047 -0.686 RESID 141 (I): H 7.830 7.830 7.960 -0.130 RESID 142 (V): N 118.907 118.907 118.906 0.001 RESID 142 (V): C 178.837 178.837 177.938 0.899 RESID 142 (V): CA 65.073 65.073 66.154 -1.081 RESID 142 (V): CB 30.815 30.815 31.057 -0.242 RESID 142 (V): H 8.405 8.405 8.348 0.057 RESID 143 (R): N 118.053 118.053 119.168 -1.115 RESID 143 (R): C 177.905 177.905 178.540 -0.635 RESID 143 (R): CA 57.985 57.985 59.235 -1.250 RESID 143 (R): CB 29.022 29.022 30.227 -1.205 RESID 143 (R): H 7.497 7.497 8.081 -0.584 RESID 144 (M): N 117.938 117.938 118.395 -0.457 RESID 144 (M): C 177.038 177.038 177.810 -0.772 RESID 144 (M): CA 57.002 57.002 57.153 -0.151 RESID 144 (M): CB 31.937 31.937 32.284 -0.347 RESID 144 (M): H 7.794 7.794 7.675 0.119 RESID 145 (Y): N 117.996 117.996 120.366 -2.370 RESID 145 (Y): C 175.823 175.823 175.642 0.181 RESID 145 (Y): CA 58.392 58.392 60.594 -2.202 RESID 145 (Y): CB 38.055 38.055 38.732 -0.677 RESID 145 (Y): H 7.957 7.957 8.053 -0.096 RESID 146 (S): N 117.703 117.703 112.263 5.440 RESID 146 (S): CA 55.843 55.843 57.843 -2.000 RESID 146 (S): CB 62.819 62.819 61.772 1.047 RESID 146 (S): H 7.816 7.816 7.839 -0.023 RESID 147 (P): C 177.307 177.307 175.995 1.312 RESID 147 (P): CA 62.982 62.982 62.734 0.248 RESID 147 (P): CB 31.105 31.105 32.441 -1.337 RESID 148 (T): N 114.189 114.189 116.030 -1.841 RESID 148 (T): C 174.384 174.384 174.183 0.201 RESID 148 (T): CA 61.754 61.754 61.840 -0.085 RESID 148 (T): CB 69.126 69.126 70.269 -1.143 RESID 148 (T): H 8.243 8.243 8.165 0.078 RESID 149 (S): N 118.039 118.039 120.890 -2.851 RESID 149 (S): C 176.049 176.049 172.803 3.246 RESID 149 (S): CA 57.084 57.084 57.328 -0.244 RESID 149 (S): CB 63.773 63.773 65.321 -1.548 RESID 149 (S): H 8.209 8.209 9.011 -0.802 RESID 150 (I): N 123.218 123.218 122.890 0.328 RESID 150 (I): C 175.838 175.838 175.913 -0.075 RESID 150 (I): CA 61.409 61.409 61.871 -0.462 RESID 150 (I): CB 37.304 37.304 38.343 -1.040 RESID 150 (I): H 8.462 8.462 8.491 -0.029 RESID 151 (L): N 120.025 120.025 123.458 -3.433 RESID 151 (L): C 177.716 177.716 177.305 0.411 RESID 151 (L): CA 56.064 56.064 57.486 -1.422 RESID 151 (L): CB 40.557 40.557 42.301 -1.744 RESID 151 (L): H 7.571 7.571 8.386 -0.815 RESID 152 (D): N 116.908 116.908 114.306 2.602 RESID 152 (D): C 175.895 175.895 176.015 -0.120 RESID 152 (D): CA 53.746 53.746 53.117 0.629 RESID 152 (D): CB 41.286 41.286 40.886 0.400 RESID 152 (D): H 7.630 7.630 8.544 -0.914 RESID 153 (I): N 122.319 122.319 123.500 -1.181 RESID 153 (I): C 173.853 173.853 175.223 -1.370 RESID 153 (I): CA 59.638 59.638 60.794 -1.156 RESID 153 (I): CB 34.747 34.747 35.494 -0.747 RESID 153 (I): H 7.403 7.403 7.532 -0.129 RESID 154 (R): N 124.387 124.387 126.261 -1.874 RESID 154 (R): C 175.827 175.827 175.214 0.613 RESID 154 (R): CA 53.765 53.765 54.069 -0.304 RESID 154 (R): CB 31.680 31.680 32.582 -0.902 RESID 154 (R): H 8.139 8.139 7.907 0.232 RESID 155 (Q): N 127.249 127.249 125.546 1.703 RESID 155 (Q): C 177.138 177.138 176.431 0.707 RESID 155 (Q): CA 55.402 55.402 56.071 -0.669 RESID 155 (Q): CB 26.369 26.369 29.235 -2.866 RESID 155 (Q): H 7.672 7.672 7.622 0.050 RESID 156 (G): N 116.938 116.938 113.581 3.357 RESID 156 (G): C 173.487 173.487 174.872 -1.385 RESID 156 (G): CA 44.636 44.636 43.390 1.246 RESID 156 (G): H 9.758 9.758 8.992 0.766 RESID 157 (P): C 177.032 177.032 177.407 -0.375 RESID 157 (P): CA 65.230 65.230 64.679 0.551 RESID 157 (P): CB 29.734 29.734 32.173 -2.439 RESID 158 (K): N 115.461 115.461 117.201 -1.740 RESID 158 (K): C 175.647 175.647 175.752 -0.105 RESID 158 (K): CA 53.583 53.583 55.148 -1.565 RESID 158 (K): CB 31.253 31.253 33.098 -1.845 RESID 158 (K): H 8.450 8.450 8.014 0.436 RESID 159 (E): N 126.095 126.095 122.009 4.086 RESID 159 (E): C 174.613 174.613 174.754 -0.141 RESID 159 (E): CA 53.043 53.043 53.718 -0.675 RESID 159 (E): CB 30.960 30.960 30.260 0.700 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.971 0.594 RESID 160 (P): CA 62.981 62.981 63.227 -0.246 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.916 3.371 RESID 161 (F): C 176.802 176.802 176.935 -0.133 RESID 161 (F): CA 62.535 62.535 62.391 0.144 RESID 161 (F): CB 38.448 38.448 39.764 -1.316 RESID 161 (F): H 9.394 9.394 9.171 0.223 RESID 162 (R): N 116.012 116.012 117.478 -1.466 RESID 162 (R): C 177.306 177.306 177.261 0.045 RESID 162 (R): CA 59.309 59.309 59.098 0.211 RESID 162 (R): CB 28.973 28.973 29.024 -0.051 RESID 162 (R): H 8.971 8.971 8.320 0.651 RESID 163 (D): N 119.311 119.311 120.637 -1.326 RESID 163 (D): C 178.200 178.200 177.583 0.617 RESID 163 (D): CA 56.674 56.674 56.648 0.026 RESID 163 (D): CB 39.404 39.404 40.834 -1.430 RESID 163 (D): H 6.904 6.904 7.757 -0.853 RESID 164 (Y): N 124.751 124.751 121.818 2.933 RESID 164 (Y): C 175.827 175.827 177.629 -1.802 RESID 164 (Y): CA 59.022 59.022 60.897 -1.875 RESID 164 (Y): CB 37.334 37.334 38.222 -0.888 RESID 164 (Y): H 7.530 7.530 7.611 -0.081 RESID 165 (V): N 120.451 120.451 118.975 1.476 RESID 165 (V): C 177.809 177.809 177.884 -0.075 RESID 165 (V): CA 65.890 65.890 66.847 -0.957 RESID 165 (V): CB 30.516 30.516 31.078 -0.562 RESID 165 (V): H 8.199 8.199 8.026 0.173 RESID 166 (D): N 117.911 117.911 119.626 -1.715 RESID 166 (D): C 178.810 178.810 178.997 -0.187 RESID 166 (D): CA 57.211 57.211 57.492 -0.282 RESID 166 (D): CB 40.419 40.419 40.136 0.283 RESID 166 (D): H 7.436 7.436 7.807 -0.371 RESID 167 (R): N 119.417 119.417 119.720 -0.303 RESID 167 (R): C 178.956 178.956 178.694 0.262 RESID 167 (R): CA 59.500 59.500 59.576 -0.076 RESID 167 (R): CB 29.748 29.748 30.248 -0.500 RESID 167 (R): H 7.846 7.846 7.950 -0.104 RESID 168 (F): N 124.802 124.802 121.533 3.269 RESID 168 (F): C 177.173 177.173 177.132 0.041 RESID 168 (F): CA 61.738 61.738 61.843 -0.105 RESID 168 (F): CB 38.397 38.397 38.792 -0.395 RESID 168 (F): H 8.937 8.937 8.575 0.362 RESID 169 (Y): N 116.773 116.773 119.339 -2.566 RESID 169 (Y): C 178.933 178.933 177.462 1.471 RESID 169 (Y): CA 62.795 62.795 62.366 0.429 RESID 169 (Y): CB 36.463 36.463 38.502 -2.039 RESID 169 (Y): H 8.588 8.588 8.755 -0.167 RESID 170 (K): N 121.137 121.137 119.446 1.691 RESID 170 (K): C 179.460 179.460 179.259 0.201 RESID 170 (K): CA 59.469 59.469 59.428 0.041 RESID 170 (K): CB 31.416 31.416 32.017 -0.601 RESID 170 (K): H 8.188 8.188 8.383 -0.195 RESID 171 (T): N 117.164 117.164 116.876 0.288 RESID 171 (T): C 175.757 175.757 176.462 -0.705 RESID 171 (T): CA 65.985 65.985 66.309 -0.324 RESID 171 (T): CB 67.866 67.866 68.842 -0.976 RESID 171 (T): H 7.593 7.593 7.826 -0.233 RESID 172 (L): N 122.652 122.652 122.198 0.454 RESID 172 (L): C 178.272 178.272 178.911 -0.639 RESID 172 (L): CA 57.093 57.093 57.654 -0.561 RESID 172 (L): CB 41.061 41.061 41.408 -0.347 RESID 172 (L): H 7.822 7.822 8.100 -0.278 RESID 173 (R): N 116.836 116.836 118.870 -2.034 RESID 173 (R): C 177.861 177.861 178.088 -0.227 RESID 173 (R): CA 57.454 57.454 58.016 -0.562 RESID 173 (R): CB 28.836 28.836 29.362 -0.526 RESID 173 (R): H 7.868 7.868 8.027 -0.159 RESID 174 (A): N 122.072 122.072 119.428 2.644 RESID 174 (A): C 178.754 178.754 177.554 1.200 RESID 174 (A): CA 53.140 53.140 52.175 0.965 RESID 174 (A): CB 17.696 17.696 19.014 -1.318 RESID 174 (A): H 7.502 7.502 7.294 0.208 RESID 175 (E): N 118.608 118.608 119.062 -0.454 RESID 175 (E): CA 56.862 56.862 55.515 1.347 RESID 175 (E): CB 29.061 29.061 30.585 -1.524 RESID 175 (E): H 7.891 7.891 7.430 0.461 RESID 176 (Q): C 176.010 176.010 174.356 1.654 RESID 176 (Q): CA 55.871 55.871 54.978 0.893 RESID 176 (Q): CB 27.612 27.612 28.256 -0.644 RESID 177 (A): N 123.211 123.211 125.915 -2.704 RESID 177 (A): C 177.935 177.935 176.223 1.712 RESID 177 (A): CA 52.492 52.492 50.763 1.729 RESID 177 (A): CB 18.267 18.267 21.442 -3.175 RESID 177 (A): H 7.910 7.910 7.796 0.114 RESID 178 (S): N 114.405 114.405 115.358 -0.953 RESID 178 (S): C 174.829 174.829 175.696 -0.867 RESID 178 (S): CA 57.818 57.818 58.459 -0.641 RESID 178 (S): CB 63.324 63.324 64.375 -1.051 RESID 178 (S): H 8.050 8.050 8.492 -0.442 RESID 179 (Q): N 121.601 121.601 121.539 0.062 RESID 179 (Q): CA 56.477 56.477 59.305 -2.828 RESID 179 (Q): CB 28.612 28.612 28.698 -0.086 RESID 179 (Q): H 8.387 8.387 9.079 -0.692 RESID 182 (K): C 177.038 177.038 178.842 -1.804 RESID 183 (N): N 119.440 119.440 119.047 0.393 RESID 183 (N): C 175.535 175.535 177.380 -1.845 RESID 183 (N): CA 53.510 53.510 56.678 -3.168 RESID 183 (N): CB 38.063 38.063 38.411 -0.348 RESID 183 (N): H 8.361 8.361 8.370 -0.009 RESID 184 (A): N 123.874 123.874 122.582 1.292 RESID 184 (A): C 178.395 178.395 179.105 -0.710 RESID 184 (A): CA 53.252 53.252 54.940 -1.688 RESID 184 (A): CB 18.013 18.013 18.303 -0.290 RESID 184 (A): H 8.113 8.113 7.655 0.458 RESID 185 (A): N 122.374 122.374 121.011 1.363 RESID 185 (A): C 179.011 179.011 179.595 -0.584 RESID 185 (A): CA 52.991 52.991 55.495 -2.503 RESID 185 (A): CB 17.509 17.509 18.420 -0.911 RESID 185 (A): H 8.228 8.228 7.916 0.312 RESID 186 (T): N 114.868 114.868 110.179 4.689 RESID 186 (T): C 175.524 175.524 176.895 -1.371 RESID 186 (T): CA 64.805 64.805 65.708 -0.903 RESID 186 (T): CB 68.599 68.599 69.179 -0.580 RESID 186 (T): H 8.065 8.065 8.001 0.064 RESID 187 (E): N 120.429 120.429 120.169 0.260 RESID 187 (E): C 177.966 177.966 177.570 0.396 RESID 187 (E): CA 59.121 59.121 58.445 0.676 RESID 187 (E): CB 28.388 28.388 30.324 -1.936 RESID 187 (E): H 8.501 8.501 8.145 0.356 RESID 188 (T): N 113.138 113.138 113.631 -0.493 RESID 188 (T): C 176.432 176.432 175.887 0.545 RESID 188 (T): CA 64.518 64.518 64.531 -0.013 RESID 188 (T): CB 68.412 68.412 70.340 -1.928 RESID 188 (T): H 7.655 7.655 8.254 -0.599 RESID 189 (L): N 123.675 123.675 123.680 -0.005 RESID 189 (L): C 177.464 177.464 178.293 -0.829 RESID 189 (L): CA 57.020 57.020 58.127 -1.107 RESID 189 (L): CB 41.061 41.061 41.007 0.054 RESID 189 (L): H 7.774 7.774 7.927 -0.153 RESID 190 (L): N 119.986 119.986 120.515 -0.529 RESID 190 (L): C 180.380 180.380 177.917 2.463 RESID 190 (L): CA 57.020 57.020 57.812 -0.792 RESID 190 (L): CB 40.622 40.622 41.197 -0.575 RESID 190 (L): H 7.555 7.555 7.743 -0.188 RESID 191 (V): N 117.204 117.204 112.414 4.790 RESID 191 (V): C 177.419 177.419 178.577 -1.158 RESID 191 (V): CA 65.633 65.633 64.286 1.347 RESID 191 (V): CB 30.956 30.956 31.218 -0.262 RESID 191 (V): H 7.362 7.362 7.311 0.051 RESID 192 (Q): N 117.410 117.410 121.286 -3.876 RESID 192 (Q): C 177.688 177.688 177.752 -0.064 RESID 192 (Q): CA 58.390 58.390 58.593 -0.203 RESID 192 (Q): CB 27.993 27.993 28.644 -0.651 RESID 192 (Q): H 7.833 7.833 8.622 -0.789 RESID 193 (N): N 115.828 115.828 115.076 0.752 RESID 193 (N): C 174.885 174.885 173.967 0.918 RESID 193 (N): CA 52.412 52.412 52.935 -0.523 RESID 193 (N): CB 37.762 37.762 39.369 -1.607 RESID 193 (N): H 7.754 7.754 8.373 -0.619 RESID 194 (A): N 124.973 124.973 122.706 2.267 RESID 194 (A): C 175.707 175.707 176.770 -1.063 RESID 194 (A): CA 51.299 51.299 51.931 -0.632 RESID 194 (A): CB 17.899 17.899 19.603 -1.704 RESID 194 (A): H 7.223 7.223 7.483 -0.260 RESID 195 (N): N 119.681 119.681 119.751 -0.070 RESID 195 (N): C 172.979 172.979 175.358 -2.379 RESID 195 (N): CA 50.977 50.977 52.241 -1.264 RESID 195 (N): CB 34.826 34.826 37.672 -2.846 RESID 195 (N): H 8.998 8.998 8.366 0.632 RESID 196 (P): C 178.957 178.957 178.190 0.767 RESID 196 (P): CA 66.313 66.313 66.022 0.291 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.972 115.972 117.385 -1.413 RESID 197 (D): C 179.114 179.114 178.074 1.040 RESID 197 (D): CA 56.882 56.882 56.364 0.518 RESID 197 (D): CB 40.323 40.323 40.575 -0.252 RESID 197 (D): H 7.626 7.626 9.205 -1.579 RESID 198 (C): N 116.920 116.920 119.330 -2.410 RESID 198 (C): C 176.548 176.548 176.125 0.423 RESID 198 (C): CA 63.112 63.112 61.808 1.304 RESID 198 (C): CB 27.065 27.065 28.271 -1.206 RESID 198 (C): H 8.484 8.484 7.918 0.566 RESID 199 (K): N 122.047 122.047 121.010 1.037 RESID 199 (K): C 178.115 178.115 178.454 -0.339 RESID 199 (K): CA 60.964 60.964 60.005 0.959 RESID 199 (K): CB 31.374 31.374 32.349 -0.975 RESID 199 (K): H 9.403 9.403 8.556 0.847 RESID 200 (T): N 113.368 113.368 112.666 0.702 RESID 200 (T): C 176.421 176.421 176.566 -0.145 RESID 200 (T): CA 66.219 66.219 65.750 0.469 RESID 200 (T): CB 68.305 68.305 68.400 -0.095 RESID 200 (T): H 7.513 7.513 7.703 -0.190 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.973 -0.006 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.476 -1.304 RESID 202 (L): C 180.658 180.658 178.972 1.686 RESID 202 (L): CA 57.088 57.088 57.719 -0.631 RESID 202 (L): CB 40.987 40.987 41.443 -0.456 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.446 0.918 RESID 203 (K): C 178.347 178.347 177.121 1.226 RESID 203 (K): CA 58.297 58.297 57.926 0.371 RESID 203 (K): CB 30.704 30.704 32.571 -1.867 RESID 203 (K): H 8.407 8.407 8.458 -0.051 RESID 204 (A): N 120.509 120.509 121.024 -0.515 RESID 204 (A): C 178.811 178.811 177.602 1.209 RESID 204 (A): CA 52.929 52.929 51.770 1.159 RESID 204 (A): CB 17.493 17.493 19.318 -1.825 RESID 204 (A): H 7.076 7.076 7.423 -0.347 RESID 205 (L): N 118.566 118.566 120.439 -1.873 RESID 205 (L): C 178.468 178.468 177.431 1.037 RESID 205 (L): CA 55.890 55.890 54.346 1.544 RESID 205 (L): CB 41.396 41.396 42.412 -1.016 RESID 205 (L): H 7.325 7.325 7.244 0.081 RESID 206 (G): N 104.977 104.977 107.446 -2.469 RESID 206 (G): C 171.732 171.732 174.933 -3.201 RESID 206 (G): CA 43.912 43.912 44.331 -0.419 RESID 206 (G): H 7.392 7.392 8.435 -1.043 RESID 207 (P): C 178.103 178.103 177.612 0.491 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.876 3.114 RESID 208 (G): C 174.548 174.548 173.995 0.553 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.857 -0.186 RESID 209 (A): C 177.737 177.737 177.384 0.353 RESID 209 (A): CA 52.003 52.003 52.517 -0.515 RESID 209 (A): CB 18.649 18.649 19.216 -0.567 RESID 209 (A): H 7.060 7.060 7.723 -0.663 RESID 210 (T): N 113.573 113.573 114.730 -1.157 RESID 210 (T): C 175.876 175.876 176.050 -0.174 RESID 210 (T): CA 59.969 59.969 61.606 -1.637 RESID 210 (T): CB 70.921 70.921 70.167 0.754 RESID 210 (T): H 8.509 8.509 8.012 0.497 RESID 211 (L): N 122.818 122.818 124.159 -1.341 RESID 211 (L): C 179.156 179.156 179.142 0.014 RESID 211 (L): CA 57.717 57.717 58.830 -1.113 RESID 211 (L): CB 40.094 40.094 41.247 -1.153 RESID 211 (L): H 8.808 8.808 8.722 0.086 RESID 212 (E): N 117.954 117.954 119.394 -1.440 RESID 212 (E): C 179.562 179.562 178.833 0.729 RESID 212 (E): CA 59.912 59.912 59.970 -0.058 RESID 212 (E): CB 28.175 28.175 29.276 -1.101 RESID 212 (E): H 8.486 8.486 8.677 -0.191 RESID 213 (E): N 120.923 120.923 120.014 0.909 RESID 213 (E): C 180.145 180.145 178.842 1.303 RESID 213 (E): CA 59.008 59.008 59.018 -0.010 RESID 213 (E): CB 28.702 28.702 29.241 -0.539 RESID 213 (E): H 7.686 7.686 7.556 0.130 RESID 214 (M): N 120.367 120.367 119.229 1.138 RESID 214 (M): C 177.479 177.479 178.480 -1.001 RESID 214 (M): CA 59.799 59.799 59.882 -0.083 RESID 214 (M): CB 32.189 32.189 32.589 -0.400 RESID 214 (M): H 8.438 8.438 8.405 0.033 RESID 215 (M): N 117.265 117.265 119.597 -2.332 RESID 215 (M): C 179.727 179.727 178.219 1.508 RESID 215 (M): CA 58.940 58.940 58.397 0.543 RESID 215 (M): CB 31.807 31.807 32.078 -0.272 RESID 215 (M): H 8.680 8.680 8.401 0.279 RESID 216 (T): N 117.065 117.065 115.547 1.518 RESID 216 (T): C 176.723 176.723 177.146 -0.423 RESID 216 (T): CA 66.075 66.075 66.157 -0.082 RESID 216 (T): CB 68.120 68.120 68.741 -0.621 RESID 216 (T): H 8.238 8.238 7.994 0.244 RESID 217 (A): N 123.284 123.284 124.450 -1.166 RESID 217 (A): C 179.598 179.598 178.416 1.182 RESID 217 (A): CA 54.428 54.428 54.380 0.048 RESID 217 (A): CB 18.026 18.026 18.570 -0.544 RESID 217 (A): H 7.900 7.900 8.070 -0.170 RESID 218 (C): N 111.318 111.318 116.139 -4.821 RESID 218 (C): C 175.569 175.569 174.065 1.504 RESID 218 (C): CA 59.945 59.945 58.074 1.871 RESID 218 (C): CB 27.627 27.627 28.443 -0.816 RESID 218 (C): H 7.318 7.318 7.636 -0.318 RESID 219 (Q): N 122.549 122.549 121.567 0.982 RESID 219 (Q): C 176.515 176.515 176.364 0.151 RESID 219 (Q): CA 57.863 57.863 56.934 0.929 RESID 219 (Q): CB 27.685 27.685 28.176 -0.491 RESID 219 (Q): H 7.437 7.437 7.377 0.060 RESID 220 (G): N 110.115 110.115 113.382 -3.267 RESID 220 (G): C 174.546 174.546 174.073 0.473 RESID 220 (G): CA 44.931 44.931 45.424 -0.493 RESID 220 (G): H 8.555 8.555 8.729 -0.174 N HA C CA CB H RESID 3 (V): -0.194 ----- -0.294 -1.841 -2.073 -0.159 RESID 4 (Q): 0.409 ----- 1.241 -0.063 -0.917 -0.221 RESID 5 (N): 1.916 ----- -0.264 -2.931 -1.505 0.035 RESID 6 (L): -4.974 ----- 1.351 -0.096 -1.599 -0.571 RESID 7 (Q): -1.241 ----- -0.023 0.161 -0.611 -0.676 RESID 8 (G): 1.037 ----- 0.315 -0.174 ----- 0.365 RESID 9 (Q): 1.476 ----- -0.429 -1.091 -0.429 -0.166 RESID 10 (M): -1.881 ----- -0.432 -0.382 -0.619 -0.221 RESID 11 (V): 3.710 ----- 0.337 0.756 -0.345 0.059 RESID 12 (H): -0.058 ----- ----- 0.951 0.674 -0.040 RESID 13 (Q): -0.874 ----- -0.335 -0.538 0.705 0.143 RESID 14 (A): -1.061 ----- 0.291 -0.459 -1.652 -0.042 RESID 15 (I): -1.120 ----- -1.795 -0.173 -0.558 -0.322 RESID 16 (S): 0.684 ----- 0.013 -1.813 -0.336 -0.077 RESID 17 (P): ----- ----- 0.420 -0.681 -0.863 ----- RESID 18 (R): -0.673 ----- 1.194 -0.588 -1.047 -0.672 RESID 19 (T): 2.123 ----- -0.912 -0.916 -0.655 0.283 RESID 20 (L): -1.035 ----- -0.674 -0.571 -1.228 -0.637 RESID 21 (N): -1.144 ----- 0.080 -0.792 -1.159 0.223 RESID 22 (A): -0.980 ----- ----- -0.752 -0.613 -0.276 RESID 23 (W): ----- ----- -2.185 -2.002 -0.544 ----- RESID 24 (V): 0.140 ----- 0.468 0.018 -0.517 0.123 RESID 25 (K): -3.174 ----- 0.117 -1.339 -1.514 0.207 RESID 26 (V): ----- ----- -0.547 -0.997 ----- ----- RESID 27 (V): 1.708 ----- 1.346 -0.768 -0.827 -0.108 RESID 28 (E): 0.724 ----- -0.746 -0.527 -0.534 0.587 RESID 29 (E): -1.956 ----- -0.226 -0.045 -0.477 -0.014 RESID 30 (K): -3.658 ----- 0.906 0.999 1.203 0.079 RESID 31 (A): 0.339 ----- -2.689 -1.778 -1.851 0.515 RESID 32 (F): -3.301 ----- 0.154 1.637 -1.389 -0.831 RESID 33 (S): -2.986 ----- -1.310 0.546 -1.403 -0.446 RESID 34 (P): ----- ----- 0.586 0.523 -0.880 ----- RESID 35 (E): -1.899 ----- -1.025 -0.306 -0.056 0.784 RESID 36 (V): -2.441 ----- -0.366 -1.389 -1.352 0.405 RESID 37 (I): -0.839 ----- 0.520 0.024 -1.508 -0.124 RESID 38 (P): ----- ----- 1.163 -0.962 -1.938 ----- RESID 39 (M): -0.172 ----- -0.973 0.317 -0.534 -0.495 RESID 40 (F): -0.016 ----- 1.436 -0.237 -1.367 -0.237 RESID 41 (S): -0.811 ----- 0.012 0.523 ----- 0.145 RESID 42 (A): -1.200 ----- -0.062 -0.100 -1.505 0.249 RESID 44 (S): -2.948 ----- 0.950 -1.065 0.131 -0.455 RESID 45 (E): 4.173 ----- 1.198 0.185 -1.246 -0.028 RESID 46 (G): 4.631 ----- 0.034 0.511 ----- 0.759 RESID 47 (A): -4.377 ----- 1.381 0.619 -0.240 -0.043 RESID 48 (T): -6.779 ----- 0.073 -0.944 0.323 0.529 RESID 49 (P): ----- ----- -1.512 0.466 -1.902 ----- RESID 50 (Q): -0.827 ----- 1.113 0.555 -0.173 0.438 RESID 51 (D): 0.427 ----- -0.813 -0.051 0.047 0.250 RESID 52 (L): 0.668 ----- -0.116 -0.499 -2.325 -0.293 RESID 53 (N): 0.940 ----- 0.600 -0.025 -1.835 0.198 RESID 54 (T): 2.131 ----- 0.742 -0.312 -1.316 0.331 RESID 55 (M): 0.974 ----- 0.189 1.973 0.531 -0.074 RESID 56 (L): 0.922 ----- -0.433 0.129 -1.100 0.477 RESID 57 (N): -2.153 ----- -0.644 -1.255 -1.208 -0.276 RESID 58 (T): -3.050 ----- -0.711 -1.606 -0.146 -0.384 RESID 59 (V): 4.394 ----- -0.648 2.038 -0.722 -0.242 RESID 60 (G): 2.256 ----- -0.791 -2.411 ----- 0.691 RESID 61 (G): 0.408 ----- -1.500 -1.055 ----- -0.191 RESID 62 (H): -3.512 ----- ----- -0.362 0.392 0.447 RESID 63 (Q): -5.196 ----- 1.533 0.892 -0.821 0.284 RESID 64 (A): 0.058 ----- 1.401 -0.161 -0.858 0.158 RESID 65 (A): 0.321 ----- -0.060 -0.705 -1.173 -0.347 RESID 66 (M): -2.575 ----- 1.104 -2.077 -2.327 -0.159 RESID 67 (Q): 2.166 ----- -0.083 -0.406 -1.309 -0.028 RESID 68 (M): -0.804 ----- 1.251 0.560 -0.505 -0.135 RESID 69 (L): 3.374 ----- -0.389 0.524 -0.532 -0.102 RESID 70 (K): -0.608 ----- 0.257 -1.025 -1.473 -0.051 RESID 71 (E): 0.905 ----- 0.240 0.059 -0.743 0.233 RESID 72 (T): 1.026 ----- -0.566 -0.451 -0.506 0.118 RESID 73 (I): 0.266 ----- -0.737 -0.422 -0.819 -0.322 RESID 74 (N): -1.173 ----- 1.043 -1.161 -1.161 -0.412 RESID 75 (E): 1.427 ----- 0.954 -0.146 -0.766 0.056 RESID 76 (E): 1.829 ----- 0.835 -0.649 -2.276 -0.017 RESID 77 (A): 3.024 ----- -0.693 -0.421 -1.329 0.313 RESID 78 (A): -0.898 ----- 1.406 -0.716 -1.459 -0.284 RESID 79 (E): 2.509 ----- -0.084 -0.851 -1.534 0.074 RESID 80 (W): -0.543 ----- 1.191 0.814 -0.830 -0.343 RESID 81 (D): 0.905 ----- 0.551 0.045 -1.919 -0.098 RESID 82 (R): 2.658 ----- -0.320 0.966 0.061 0.263 RESID 83 (L): -1.516 ----- -0.805 -1.781 -0.665 -0.488 RESID 84 (H): 3.256 ----- ----- 0.213 -1.874 -0.329 RESID 85 (P): ----- ----- 0.199 0.065 -1.514 ----- RESID 86 (V): 1.970 ----- 0.185 -0.978 -0.484 0.069 RESID 87 (H): 4.207 ----- ----- 0.733 -1.083 0.931 RESID 88 (A): 0.001 ----- -0.606 -0.723 -0.586 -0.246 RESID 89 (G): 0.520 ----- -2.242 -0.041 ----- -0.334 RESID 90 (P): ----- ----- 0.594 -0.355 -1.442 ----- RESID 91 (I): 5.137 ----- 0.301 -0.652 -0.835 0.168 RESID 92 (A): 0.831 ----- -2.279 -0.569 -1.192 -0.208 RESID 93 (P): ----- ----- 0.982 -0.883 -1.251 ----- RESID 94 (G): 8.536 ----- 0.421 -0.032 ----- 0.472 RESID 95 (Q): 1.201 ----- -0.111 -0.093 -2.316 -0.128 RESID 96 (M): 1.706 ----- 0.191 0.843 -0.898 0.108 RESID 97 (R): -0.669 ----- -1.251 -1.567 -2.018 0.054 RESID 98 (E): -2.673 ----- -0.378 -0.854 -0.585 -0.171 RESID 99 (P): ----- ----- 0.462 0.253 ----- ----- RESID 100 (R): 1.285 ----- 0.033 -1.243 -1.675 1.226 RESID 101 (G): 8.469 ----- 0.084 0.646 ----- 2.397 RESID 102 (S): -0.227 ----- 1.094 -0.144 -1.040 0.830 RESID 103 (D): -0.408 ----- 1.898 -0.474 0.259 -0.040 RESID 104 (I): 7.118 ----- -3.777 1.317 -1.674 -0.039 RESID 105 (A): -5.674 ----- -0.313 -1.520 -1.537 -0.624 RESID 106 (G): -4.314 ----- -1.760 -0.806 ----- -0.351 RESID 107 (T): -1.514 ----- 1.361 -1.493 -0.797 0.209 RESID 108 (T): -6.432 ----- -0.880 -0.973 -0.798 -0.510 RESID 109 (S): -4.554 ----- 0.414 -3.231 -0.861 -0.698 RESID 110 (T): -1.023 ----- 0.188 -0.949 0.394 0.435 RESID 111 (L): -0.818 ----- -0.138 -1.067 -1.197 0.037 RESID 112 (Q): -0.995 ----- 1.159 -0.356 -0.913 -0.719 RESID 113 (E): 1.169 ----- -1.296 -0.734 -0.867 -0.047 RESID 114 (Q): -1.193 ----- -0.411 0.106 -1.983 -0.227 RESID 115 (I): -1.671 ----- 1.193 0.376 -0.491 -0.044 RESID 116 (G): 3.214 ----- 0.437 -0.063 ----- -0.012 RESID 117 (W): 0.747 ----- 0.743 2.791 -2.642 0.371 RESID 118 (M): -1.352 ----- 0.064 1.359 1.363 0.084 RESID 119 (T): -3.457 ----- -0.852 -0.898 0.364 0.023 RESID 120 (H): 0.451 ----- ----- 0.352 -3.247 -0.662 RESID 121 (N): -0.079 ----- -0.817 -1.748 0.842 -0.038 RESID 123 (P): ----- ----- 1.454 0.483 -0.494 ----- RESID 124 (I): 0.969 ----- 1.470 1.540 -0.673 -0.463 RESID 125 (P): ----- ----- -0.902 0.364 -2.000 ----- RESID 126 (V): -2.493 ----- -0.483 -0.371 -0.650 0.757 RESID 127 (G): -2.224 ----- -0.703 -0.510 ----- -0.623 RESID 128 (E): -0.195 ----- 0.918 -1.322 -1.089 -0.043 RESID 129 (I): 1.817 ----- -1.418 1.153 0.619 0.002 RESID 130 (Y): -2.998 ----- 0.917 -5.122 -1.931 -0.555 RESID 131 (K): -2.574 ----- -1.190 0.175 -1.081 0.096 RESID 132 (R): -0.996 ----- 0.196 0.052 -1.369 -0.371 RESID 133 (W): 2.698 ----- -0.537 -1.024 0.170 0.244 RESID 134 (I): -0.356 ----- -0.042 -0.806 -0.545 0.451 RESID 135 (I): 1.561 ----- 0.384 0.393 -1.086 0.613 RESID 136 (L): 2.006 ----- 1.830 0.325 -1.093 -0.014 RESID 137 (G): 1.340 ----- -0.521 -0.135 ----- 0.053 RESID 138 (L): 0.349 ----- 0.108 -0.023 -0.419 1.082 RESID 139 (N): 0.321 ----- 0.316 -0.032 0.090 0.258 RESID 140 (K): -0.657 ----- -0.107 0.153 -0.782 -0.046 RESID 141 (I): 0.361 ----- 0.365 -0.641 -0.686 -0.130 RESID 142 (V): 0.001 ----- 0.899 -1.081 -0.242 0.057 RESID 143 (R): -1.115 ----- -0.635 -1.250 -1.205 -0.584 RESID 144 (M): -0.457 ----- -0.772 -0.151 -0.347 0.119 RESID 145 (Y): -2.370 ----- 0.181 -2.202 -0.677 -0.096 RESID 146 (S): 5.440 ----- ----- -2.000 1.047 -0.023 RESID 147 (P): ----- ----- 1.312 0.248 -1.337 ----- RESID 148 (T): -1.841 ----- 0.201 -0.085 -1.143 0.078 RESID 149 (S): -2.851 ----- 3.246 -0.244 -1.548 -0.802 RESID 150 (I): 0.328 ----- -0.075 -0.462 -1.040 -0.029 RESID 151 (L): -3.433 ----- 0.411 -1.422 -1.744 -0.815 RESID 152 (D): 2.602 ----- -0.120 0.629 0.400 -0.914 RESID 153 (I): -1.181 ----- -1.370 -1.156 -0.747 -0.129 RESID 154 (R): -1.874 ----- 0.613 -0.304 -0.902 0.232 RESID 155 (Q): 1.703 ----- 0.707 -0.669 -2.866 0.050 RESID 156 (G): 3.357 ----- -1.385 1.246 ----- 0.766 RESID 157 (P): ----- ----- -0.375 0.551 -2.439 ----- RESID 158 (K): -1.740 ----- -0.105 -1.565 -1.845 0.436 RESID 159 (E): 4.086 ----- -0.141 -0.675 0.700 -0.621 RESID 160 (P): ----- ----- 0.594 -0.246 -0.573 ----- RESID 161 (F): 3.371 ----- -0.133 0.144 -1.316 0.223 RESID 162 (R): -1.466 ----- 0.045 0.211 -0.051 0.651 RESID 163 (D): -1.326 ----- 0.617 0.026 -1.430 -0.853 RESID 164 (Y): 2.933 ----- -1.802 -1.875 -0.888 -0.081 RESID 165 (V): 1.476 ----- -0.075 -0.957 -0.562 0.173 RESID 166 (D): -1.715 ----- -0.187 -0.282 0.283 -0.371 RESID 167 (R): -0.303 ----- 0.262 -0.076 -0.500 -0.104 RESID 168 (F): 3.269 ----- 0.041 -0.105 -0.395 0.362 RESID 169 (Y): -2.566 ----- 1.471 0.429 -2.039 -0.167 RESID 170 (K): 1.691 ----- 0.201 0.041 -0.601 -0.195 RESID 171 (T): 0.288 ----- -0.705 -0.324 -0.976 -0.233 RESID 172 (L): 0.454 ----- -0.639 -0.561 -0.347 -0.278 RESID 173 (R): -2.034 ----- -0.227 -0.562 -0.526 -0.159 RESID 174 (A): 2.644 ----- 1.200 0.965 -1.318 0.208 RESID 175 (E): -0.454 ----- ----- 1.347 -1.524 0.461 RESID 176 (Q): ----- ----- 1.654 0.893 -0.644 ----- RESID 177 (A): -2.704 ----- 1.712 1.729 -3.175 0.114 RESID 178 (S): -0.953 ----- -0.867 -0.641 -1.051 -0.442 RESID 179 (Q): 0.062 ----- ----- -2.828 -0.086 -0.692 RESID 182 (K): ----- ----- -1.804 ----- ----- ----- RESID 183 (N): 0.393 ----- -1.845 -3.168 -0.348 -0.009 RESID 184 (A): 1.292 ----- -0.710 -1.688 -0.290 0.458 RESID 185 (A): 1.363 ----- -0.584 -2.503 -0.911 0.312 RESID 186 (T): 4.689 ----- -1.371 -0.903 -0.580 0.064 RESID 187 (E): 0.260 ----- 0.396 0.676 -1.936 0.356 RESID 188 (T): -0.493 ----- 0.545 -0.013 -1.928 -0.599 RESID 189 (L): -0.005 ----- -0.829 -1.107 0.054 -0.153 RESID 190 (L): -0.529 ----- 2.463 -0.792 -0.575 -0.188 RESID 191 (V): 4.790 ----- -1.158 1.347 -0.262 0.051 RESID 192 (Q): -3.876 ----- -0.064 -0.203 -0.651 -0.789 RESID 193 (N): 0.752 ----- 0.918 -0.523 -1.607 -0.619 RESID 194 (A): 2.267 ----- -1.063 -0.632 -1.704 -0.260 RESID 195 (N): -0.070 ----- -2.379 -1.264 -2.846 0.632 RESID 196 (P): ----- ----- 0.767 0.291 -0.605 ----- RESID 197 (D): -1.413 ----- 1.040 0.518 -0.252 -1.579 RESID 198 (C): -2.410 ----- 0.423 1.304 -1.206 0.566 RESID 199 (K): 1.037 ----- -0.339 0.959 -0.975 0.847 RESID 200 (T): 0.702 ----- -0.145 0.469 -0.095 -0.190 RESID 201 (I): 0.998 ----- 0.115 -0.006 -0.588 -0.342 RESID 202 (L): -1.304 ----- 1.686 -0.631 -0.456 -0.084 RESID 203 (K): 0.918 ----- 1.226 0.371 -1.867 -0.051 RESID 204 (A): -0.515 ----- 1.209 1.159 -1.825 -0.347 RESID 205 (L): -1.873 ----- 1.037 1.544 -1.016 0.081 RESID 206 (G): -2.469 ----- -3.201 -0.419 ----- -1.043 RESID 207 (P): ----- ----- 0.491 -0.901 -1.159 ----- RESID 208 (G): 3.114 ----- 0.553 0.712 ----- 0.570 RESID 209 (A): -0.186 ----- 0.353 -0.515 -0.567 -0.663 RESID 210 (T): -1.157 ----- -0.174 -1.637 0.754 0.497 RESID 211 (L): -1.341 ----- 0.014 -1.113 -1.153 0.086 RESID 212 (E): -1.440 ----- 0.729 -0.058 -1.101 -0.191 RESID 213 (E): 0.909 ----- 1.303 -0.010 -0.539 0.130 RESID 214 (M): 1.138 ----- -1.001 -0.083 -0.400 0.033 RESID 215 (M): -2.332 ----- 1.508 0.543 -0.272 0.279 RESID 216 (T): 1.518 ----- -0.423 -0.082 -0.621 0.244 RESID 217 (A): -1.166 ----- 1.182 0.048 -0.544 -0.170 RESID 218 (C): -4.821 ----- 1.504 1.871 -0.816 -0.318 RESID 219 (Q): 0.982 ----- 0.151 0.929 -0.491 0.060 RESID 220 (G): -3.267 ----- 0.473 -0.493 ----- -0.174 DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 196 Average Difference: 0.009 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 206 Average Difference: -0.048 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.069 ppm Count: 214 Average Difference: 0.307 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 196 Average Difference: 0.911 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 196 Average Difference: 0.017 +/- 0.455 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.756 5.035 RESID 2 (I): C 175.063 175.063 174.489 0.574 RESID 2 (I): CA 60.065 60.065 59.866 0.199 RESID 2 (I): CB 36.867 36.867 41.154 -4.287 RESID 2 (I): H 8.831 8.831 8.073 0.758 RESID 3 (V): N 123.354 123.354 124.437 -1.083 RESID 3 (V): C 173.617 173.617 173.570 0.047 RESID 3 (V): CA 58.823 58.823 60.119 -1.296 RESID 3 (V): CB 34.329 34.329 37.083 -2.754 RESID 3 (V): H 8.860 8.860 9.010 -0.150 RESID 4 (Q): N 122.481 122.481 123.686 -1.205 RESID 4 (Q): C 176.888 176.888 175.616 1.272 RESID 4 (Q): CA 54.550 54.550 54.673 -0.123 RESID 4 (Q): CB 29.830 29.830 30.605 -0.775 RESID 4 (Q): H 8.296 8.296 8.534 -0.238 RESID 5 (N): N 124.947 124.947 123.015 1.932 RESID 5 (N): C 177.119 177.119 177.353 -0.234 RESID 5 (N): CA 50.735 50.735 53.620 -2.885 RESID 5 (N): CB 38.044 38.044 39.529 -1.485 RESID 5 (N): H 8.826 8.826 8.771 0.055 RESID 6 (L): N 119.183 119.183 123.827 -4.644 RESID 6 (L): C 178.117 178.117 177.198 0.919 RESID 6 (L): CA 56.988 56.988 57.173 -0.185 RESID 6 (L): CB 40.486 40.486 42.200 -1.714 RESID 6 (L): H 8.105 8.105 8.694 -0.589 RESID 7 (Q): N 116.388 116.388 117.646 -1.258 RESID 7 (Q): C 176.227 176.227 175.950 0.277 RESID 7 (Q): CA 55.791 55.791 55.727 0.064 RESID 7 (Q): CB 27.704 27.704 28.795 -1.091 RESID 7 (Q): H 7.501 7.501 8.559 -1.058 RESID 8 (G): N 108.183 108.183 105.942 2.241 RESID 8 (G): C 174.173 174.173 173.750 0.423 RESID 8 (G): CA 45.064 45.064 45.136 -0.072 RESID 8 (G): H 8.026 8.026 7.721 0.305 RESID 9 (Q): N 120.487 120.487 119.317 1.170 RESID 9 (Q): C 175.131 175.131 175.768 -0.637 RESID 9 (Q): CA 53.886 53.886 55.326 -1.440 RESID 9 (Q): CB 28.735 28.735 29.324 -0.589 RESID 9 (Q): H 7.851 7.851 7.997 -0.146 RESID 10 (M): N 121.210 121.210 122.541 -1.331 RESID 10 (M): C 175.932 175.932 176.692 -0.760 RESID 10 (M): CA 53.785 53.785 53.733 0.052 RESID 10 (M): CB 30.347 30.347 30.905 -0.558 RESID 10 (M): H 8.400 8.400 8.603 -0.203 RESID 11 (V): N 120.416 120.416 120.345 0.071 RESID 11 (V): C 174.205 174.205 174.252 -0.047 RESID 11 (V): CA 59.235 59.235 59.099 0.136 RESID 11 (V): CB 34.596 34.596 35.171 -0.575 RESID 11 (V): H 9.040 9.040 8.924 0.116 RESID 12 (H): N 121.909 121.909 119.422 2.487 RESID 12 (H): CA 56.870 56.870 54.071 2.799 RESID 12 (H): CB 31.668 31.668 30.382 1.286 RESID 12 (H): H 8.642 8.642 7.785 0.857 RESID 13 (Q): N 126.082 126.082 123.897 2.185 RESID 13 (Q): C 173.720 173.720 174.660 -0.940 RESID 13 (Q): CA 53.626 53.626 54.023 -0.397 RESID 13 (Q): CB 31.475 31.475 30.050 1.425 RESID 13 (Q): H 7.896 7.896 8.201 -0.305 RESID 14 (A): N 125.781 125.781 127.310 -1.529 RESID 14 (A): C 178.131 178.131 177.957 0.174 RESID 14 (A): CA 51.739 51.739 52.283 -0.544 RESID 14 (A): CB 18.009 18.009 19.570 -1.561 RESID 14 (A): H 8.247 8.247 8.348 -0.101 RESID 15 (I): N 121.877 121.877 121.560 0.317 RESID 15 (I): C 174.650 174.650 176.750 -2.100 RESID 15 (I): CA 61.603 61.603 61.601 0.002 RESID 15 (I): CB 37.613 37.613 37.943 -0.330 RESID 15 (I): H 8.202 8.202 8.408 -0.206 RESID 16 (S): N 123.697 123.697 121.832 1.865 RESID 16 (S): C 174.298 174.298 174.536 -0.238 RESID 16 (S): CA 55.836 55.836 56.649 -0.813 RESID 16 (S): CB 63.057 63.057 64.247 -1.190 RESID 16 (S): H 8.384 8.384 8.426 -0.042 RESID 17 (P): C 178.827 178.827 178.110 0.717 RESID 17 (P): CA 64.869 64.869 65.200 -0.331 RESID 17 (P): CB 31.142 31.142 31.771 -0.629 RESID 18 (R): N 116.504 116.504 117.300 -0.796 RESID 18 (R): C 179.351 179.351 177.962 1.389 RESID 18 (R): CA 58.833 58.833 59.850 -1.017 RESID 18 (R): CB 28.926 28.926 30.105 -1.179 RESID 18 (R): H 7.897 7.897 7.683 0.214 RESID 19 (T): N 119.908 119.908 117.763 2.145 RESID 19 (T): C 175.817 175.817 176.747 -0.930 RESID 19 (T): CA 65.762 65.762 66.694 -0.932 RESID 19 (T): CB 67.762 67.762 68.404 -0.642 RESID 19 (T): H 7.618 7.618 7.349 0.269 RESID 20 (L): N 121.346 121.346 121.667 -0.321 RESID 20 (L): C 178.591 178.591 178.849 -0.258 RESID 20 (L): CA 57.830 57.830 58.241 -0.411 RESID 20 (L): CB 40.426 40.426 41.488 -1.062 RESID 20 (L): H 7.956 7.956 8.558 -0.602 RESID 21 (N): N 116.331 116.331 117.344 -1.013 RESID 21 (N): C 177.526 177.526 177.384 0.142 RESID 21 (N): CA 55.679 55.679 56.156 -0.476 RESID 21 (N): CB 37.657 37.657 38.345 -0.688 RESID 21 (N): H 8.517 8.517 8.303 0.214 RESID 22 (A): N 122.526 122.526 123.335 -0.809 RESID 22 (A): CA 54.428 54.428 55.164 -0.736 RESID 22 (A): CB 17.409 17.409 18.124 -0.715 RESID 22 (A): H 7.702 7.702 7.963 -0.261 RESID 23 (W): C 175.906 175.906 178.109 -2.203 RESID 23 (W): CA 58.122 58.122 60.163 -2.041 RESID 23 (W): CB 29.341 29.341 29.869 -0.528 RESID 24 (V): N 118.480 118.480 119.569 -1.089 RESID 24 (V): C 178.306 178.306 177.516 0.790 RESID 24 (V): CA 66.097 66.097 65.727 0.370 RESID 24 (V): CB 30.675 30.675 31.517 -0.842 RESID 24 (V): H 8.221 8.221 8.188 0.033 RESID 25 (K): N 118.035 118.035 120.958 -2.923 RESID 25 (K): C 178.704 178.704 178.585 0.119 RESID 25 (K): CA 58.386 58.386 59.742 -1.355 RESID 25 (K): CB 30.792 30.792 32.318 -1.526 RESID 25 (K): H 7.698 7.698 7.516 0.182 RESID 26 (V): C 177.469 177.469 177.628 -0.159 RESID 26 (V): CA 65.601 65.601 66.818 -1.217 RESID 27 (V): N 120.533 120.533 118.740 1.793 RESID 27 (V): C 179.017 179.017 177.782 1.235 RESID 27 (V): CA 65.302 65.302 66.014 -0.712 RESID 27 (V): CB 29.846 29.846 30.657 -0.811 RESID 27 (V): H 7.246 7.246 7.378 -0.132 RESID 28 (E): N 119.999 119.999 119.011 0.988 RESID 28 (E): C 178.548 178.548 179.288 -0.740 RESID 28 (E): CA 58.829 58.829 59.508 -0.679 RESID 28 (E): CB 28.996 28.996 29.475 -0.479 RESID 28 (E): H 8.163 8.163 7.518 0.645 RESID 29 (E): N 116.358 116.358 118.985 -2.627 RESID 29 (E): C 178.425 178.425 178.960 -0.535 RESID 29 (E): CA 58.042 58.042 57.868 0.174 RESID 29 (E): CB 29.953 29.953 30.301 -0.348 RESID 29 (E): H 8.002 8.002 8.032 -0.030 RESID 30 (K): N 115.943 115.943 120.203 -4.260 RESID 30 (K): C 176.723 176.723 175.696 1.027 RESID 30 (K): CA 54.979 54.979 54.126 0.853 RESID 30 (K): CB 31.428 31.428 30.128 1.300 RESID 30 (K): H 8.310 8.310 8.345 -0.035 RESID 31 (A): N 123.665 123.665 123.333 0.332 RESID 31 (A): C 174.015 174.015 176.797 -2.782 RESID 31 (A): CA 52.642 52.642 54.533 -1.891 RESID 31 (A): CB 16.588 16.588 18.532 -1.944 RESID 31 (A): H 7.781 7.781 7.319 0.462 RESID 32 (F): N 113.862 113.862 117.366 -3.504 RESID 32 (F): C 174.661 174.661 174.553 0.108 RESID 32 (F): CA 57.609 57.609 56.058 1.551 RESID 32 (F): CB 36.578 36.578 38.190 -1.612 RESID 32 (F): H 7.179 7.179 8.214 -1.035 RESID 33 (S): N 114.864 114.864 118.992 -4.128 RESID 33 (S): C 173.330 173.330 174.213 -0.883 RESID 33 (S): CA 56.575 56.575 58.072 -1.497 RESID 33 (S): CB 62.710 62.710 63.232 -0.522 RESID 33 (S): H 7.105 7.105 7.631 -0.526 RESID 34 (P): C 178.587 178.587 178.498 0.089 RESID 34 (P): CA 65.758 65.758 65.320 0.438 RESID 34 (P): CB 30.853 30.853 31.821 -0.968 RESID 35 (E): N 116.240 116.240 117.517 -1.277 RESID 35 (E): C 177.344 177.344 178.722 -1.378 RESID 35 (E): CA 58.325 58.325 58.976 -0.651 RESID 35 (E): CB 28.896 28.896 29.098 -0.202 RESID 35 (E): H 8.506 8.506 8.849 -0.343 RESID 36 (V): N 117.206 117.206 119.799 -2.593 RESID 36 (V): C 176.812 176.812 177.630 -0.818 RESID 36 (V): CA 64.643 64.643 66.200 -1.556 RESID 36 (V): CB 30.708 30.708 31.765 -1.057 RESID 36 (V): H 8.179 8.179 7.964 0.215 RESID 37 (I): N 119.576 119.576 120.458 -0.882 RESID 37 (I): C 175.364 175.364 174.968 0.396 RESID 37 (I): CA 67.294 67.294 67.126 0.168 RESID 37 (I): CB 34.031 34.031 35.551 -1.520 RESID 37 (I): H 7.438 7.438 7.542 -0.104 RESID 38 (P): C 180.208 180.208 179.072 1.136 RESID 38 (P): CA 64.991 64.991 65.969 -0.978 RESID 38 (P): CB 29.647 29.647 31.594 -1.947 RESID 39 (M): N 116.413 116.413 116.598 -0.185 RESID 39 (M): C 177.328 177.328 178.338 -1.010 RESID 39 (M): CA 57.774 57.774 57.607 0.167 RESID 39 (M): CB 31.107 31.107 31.719 -0.612 RESID 39 (M): H 7.024 7.024 7.536 -0.512 RESID 40 (F): N 120.989 120.989 121.153 -0.164 RESID 40 (F): C 178.739 178.739 177.230 1.509 RESID 40 (F): CA 61.458 61.458 61.933 -0.475 RESID 40 (F): CB 37.571 37.571 38.896 -1.325 RESID 40 (F): H 8.736 8.736 8.988 -0.252 RESID 41 (S): N 114.834 114.834 116.179 -1.345 RESID 41 (S): C 175.784 175.784 176.562 -0.778 RESID 41 (S): CA 61.979 61.979 61.414 0.565 RESID 41 (S): H 8.329 8.329 8.128 0.201 RESID 42 (A): N 122.458 122.458 125.283 -2.825 RESID 42 (A): C 180.324 180.324 180.270 0.054 RESID 42 (A): CA 54.372 54.372 54.666 -0.294 RESID 42 (A): CB 17.418 17.418 18.566 -1.148 RESID 42 (A): H 7.710 7.710 7.576 0.134 RESID 44 (S): N 109.668 109.668 110.683 -1.015 RESID 44 (S): C 174.789 174.789 174.152 0.637 RESID 44 (S): CA 57.032 57.032 57.244 -0.212 RESID 44 (S): CB 62.801 62.801 62.537 0.264 RESID 44 (S): H 7.079 7.079 7.584 -0.505 RESID 45 (E): N 125.622 125.622 122.941 2.681 RESID 45 (E): C 178.227 178.227 177.384 0.843 RESID 45 (E): CA 57.752 57.752 57.340 0.412 RESID 45 (E): CB 28.288 28.288 29.077 -0.789 RESID 45 (E): H 7.015 7.015 7.251 -0.236 RESID 46 (G): N 115.828 115.828 110.825 5.003 RESID 46 (G): C 174.318 174.318 173.924 0.394 RESID 46 (G): CA 45.438 45.438 45.210 0.228 RESID 46 (G): H 9.212 9.212 8.609 0.603 RESID 47 (A): N 120.284 120.284 124.546 -4.262 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 51.974 0.725 RESID 47 (A): CB 19.291 19.291 19.340 -0.049 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.525 -6.076 RESID 48 (T): C 174.625 174.625 174.602 0.023 RESID 48 (T): CA 59.499 59.499 59.438 0.061 RESID 48 (T): CB 68.913 68.913 68.732 0.181 RESID 48 (T): H 8.718 8.718 7.965 0.753 RESID 49 (P): C 176.943 176.943 178.604 -1.661 RESID 49 (P): CA 66.751 66.751 66.231 0.520 RESID 49 (P): CB 29.736 29.736 31.632 -1.896 RESID 50 (Q): N 116.424 116.424 117.247 -0.823 RESID 50 (Q): C 178.919 178.919 177.806 1.113 RESID 50 (Q): CA 59.693 59.693 59.166 0.527 RESID 50 (Q): CB 28.084 28.084 28.311 -0.227 RESID 50 (Q): H 8.342 8.342 7.939 0.403 RESID 51 (D): N 120.826 120.826 120.334 0.492 RESID 51 (D): C 178.224 178.224 179.005 -0.781 RESID 51 (D): CA 57.228 57.228 57.206 0.022 RESID 51 (D): CB 40.617 40.617 40.501 0.116 RESID 51 (D): H 7.919 7.919 7.602 0.317 RESID 52 (L): N 120.317 120.317 120.030 0.287 RESID 52 (L): C 178.982 178.982 179.093 -0.111 RESID 52 (L): CA 57.690 57.690 57.956 -0.266 RESID 52 (L): CB 39.442 39.442 41.757 -2.315 RESID 52 (L): H 8.039 8.039 8.335 -0.296 RESID 53 (N): N 118.163 118.163 117.227 0.936 RESID 53 (N): C 178.149 178.149 177.546 0.603 RESID 53 (N): CA 56.040 56.040 56.095 -0.055 RESID 53 (N): CB 36.716 36.716 38.320 -1.604 RESID 53 (N): H 8.595 8.595 8.379 0.216 RESID 54 (T): N 120.183 120.183 118.133 2.050 RESID 54 (T): C 177.093 177.093 176.778 0.315 RESID 54 (T): CA 66.747 66.747 66.785 -0.038 RESID 54 (T): CB 67.605 67.605 68.568 -0.963 RESID 54 (T): H 8.362 8.362 8.007 0.355 RESID 55 (M): N 120.374 120.374 120.426 -0.052 RESID 55 (M): C 179.477 179.477 178.730 0.747 RESID 55 (M): CA 59.922 59.922 58.384 1.538 RESID 55 (M): CB 32.091 32.091 32.062 0.029 RESID 55 (M): H 7.905 7.905 7.956 -0.051 RESID 56 (L): N 121.034 121.034 120.518 0.516 RESID 56 (L): C 178.977 178.977 179.464 -0.487 RESID 56 (L): CA 57.690 57.690 58.310 -0.620 RESID 56 (L): CB 40.223 40.223 41.519 -1.296 RESID 56 (L): H 8.525 8.525 8.009 0.516 RESID 57 (N): N 116.447 116.447 118.569 -2.122 RESID 57 (N): C 177.102 177.102 178.168 -1.066 RESID 57 (N): CA 54.773 54.773 56.012 -1.239 RESID 57 (N): CB 37.490 37.490 37.973 -0.483 RESID 57 (N): H 8.375 8.375 8.678 -0.303 RESID 58 (T): N 111.724 111.724 115.513 -3.789 RESID 58 (T): C 174.958 174.958 175.711 -0.753 RESID 58 (T): CA 63.653 63.653 65.553 -1.900 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.747 -0.264 RESID 59 (V): N 120.153 120.153 114.522 5.631 RESID 59 (V): C 175.994 175.994 176.762 -0.768 RESID 59 (V): CA 62.564 62.564 60.288 2.276 RESID 59 (V): CB 30.523 30.523 31.633 -1.110 RESID 59 (V): H 7.307 7.307 7.436 -0.129 RESID 60 (G): N 113.309 113.309 110.593 2.716 RESID 60 (G): C 174.472 174.472 175.282 -0.810 RESID 60 (G): CA 44.892 44.892 47.191 -2.299 RESID 60 (G): H 8.197 8.197 7.476 0.721 RESID 61 (G): N 108.981 108.981 108.351 0.630 RESID 61 (G): C 173.931 173.931 175.347 -1.416 RESID 61 (G): CA 44.938 44.938 45.775 -0.837 RESID 61 (G): H 8.205 8.205 8.263 -0.058 RESID 62 (H): N 119.423 119.423 123.318 -3.895 RESID 62 (H): CA 55.375 55.375 54.712 0.663 RESID 62 (H): CB 28.338 28.338 28.596 -0.258 RESID 62 (H): H 8.249 8.249 7.588 0.661 RESID 63 (Q): N 120.112 120.112 125.393 -5.281 RESID 63 (Q): C 178.619 178.619 176.999 1.620 RESID 63 (Q): CA 60.016 60.016 59.165 0.851 RESID 63 (Q): CB 27.470 27.470 28.276 -0.806 RESID 63 (Q): H 8.312 8.312 8.250 0.062 RESID 64 (A): N 122.070 122.070 122.630 -0.560 RESID 64 (A): C 180.645 180.645 178.589 2.056 RESID 64 (A): CA 54.363 54.363 54.972 -0.609 RESID 64 (A): CB 16.830 16.830 17.889 -1.059 RESID 64 (A): H 8.646 8.646 8.593 0.053 RESID 65 (A): N 122.101 122.101 120.921 1.180 RESID 65 (A): C 179.165 179.165 179.109 0.056 RESID 65 (A): CA 54.323 54.323 54.752 -0.429 RESID 65 (A): CB 17.403 17.403 18.308 -0.905 RESID 65 (A): H 7.938 7.938 7.801 0.137 RESID 66 (M): N 115.922 115.922 118.454 -2.532 RESID 66 (M): C 179.437 179.437 178.398 1.039 RESID 66 (M): CA 56.210 56.210 58.238 -2.028 RESID 66 (M): CB 29.680 29.680 31.984 -2.304 RESID 66 (M): H 8.328 8.328 8.489 -0.161 RESID 67 (Q): N 120.598 120.598 118.459 2.139 RESID 67 (Q): C 178.374 178.374 178.666 -0.292 RESID 67 (Q): CA 58.420 58.420 58.836 -0.416 RESID 67 (Q): CB 26.882 26.882 28.331 -1.449 RESID 67 (Q): H 8.174 8.174 8.222 -0.048 RESID 68 (M): N 119.693 119.693 118.946 0.747 RESID 68 (M): C 179.669 179.669 179.051 0.618 RESID 68 (M): CA 58.406 58.406 59.444 -1.038 RESID 68 (M): CB 31.717 31.717 32.635 -0.918 RESID 68 (M): H 7.557 7.557 7.731 -0.173 RESID 69 (L): N 123.248 123.248 119.863 3.385 RESID 69 (L): C 178.454 178.454 178.806 -0.352 RESID 69 (L): CA 58.521 58.521 57.981 0.540 RESID 69 (L): CB 40.712 40.712 41.255 -0.543 RESID 69 (L): H 8.287 8.287 8.407 -0.120 RESID 70 (K): N 119.528 119.528 120.323 -0.795 RESID 70 (K): C 178.891 178.891 178.616 0.275 RESID 70 (K): CA 59.369 59.369 60.106 -0.737 RESID 70 (K): CB 30.800 30.800 32.308 -1.508 RESID 70 (K): H 8.306 8.306 8.361 -0.055 RESID 71 (E): N 119.059 119.059 118.145 0.914 RESID 71 (E): C 179.464 179.464 179.265 0.199 RESID 71 (E): CA 59.103 59.103 59.397 -0.294 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.163 8.163 7.971 0.192 RESID 72 (T): N 117.976 117.976 117.418 0.558 RESID 72 (T): C 175.916 175.916 176.308 -0.392 RESID 72 (T): CA 66.907 66.907 67.330 -0.423 RESID 72 (T): CB 68.163 68.163 68.815 -0.652 RESID 72 (T): H 7.794 7.794 7.707 0.087 RESID 73 (I): N 122.293 122.293 122.197 0.096 RESID 73 (I): C 176.844 176.844 177.708 -0.864 RESID 73 (I): CA 65.347 65.347 65.724 -0.377 RESID 73 (I): CB 37.020 37.020 37.871 -0.851 RESID 73 (I): H 8.260 8.260 8.593 -0.333 RESID 74 (N): N 116.956 116.956 117.736 -0.780 RESID 74 (N): C 178.642 178.642 177.727 0.915 RESID 74 (N): CA 55.588 55.588 56.113 -0.525 RESID 74 (N): CB 37.023 37.023 37.793 -0.770 RESID 74 (N): H 8.165 8.165 8.611 -0.446 RESID 75 (E): N 122.128 122.128 120.817 1.311 RESID 75 (E): C 179.549 179.549 178.786 0.763 RESID 75 (E): CA 58.896 58.896 59.188 -0.292 RESID 75 (E): CB 28.408 28.408 29.417 -1.009 RESID 75 (E): H 7.915 7.915 7.915 0.000 RESID 76 (E): N 120.857 120.857 119.240 1.617 RESID 76 (E): C 179.419 179.419 178.597 0.822 RESID 76 (E): CA 57.647 57.647 58.255 -0.608 RESID 76 (E): CB 26.078 26.078 28.313 -2.235 RESID 76 (E): H 8.090 8.090 8.139 -0.049 RESID 77 (A): N 124.318 124.318 121.498 2.820 RESID 77 (A): C 178.886 178.886 179.175 -0.289 RESID 77 (A): CA 54.437 54.437 54.974 -0.537 RESID 77 (A): CB 16.640 16.640 18.086 -1.446 RESID 77 (A): H 8.246 8.246 7.973 0.273 RESID 78 (A): N 119.667 119.667 120.740 -1.073 RESID 78 (A): C 181.374 181.374 179.293 2.081 RESID 78 (A): CA 54.261 54.261 54.771 -0.510 RESID 78 (A): CB 16.777 16.777 18.266 -1.489 RESID 78 (A): H 7.439 7.439 7.677 -0.238 RESID 79 (E): N 121.472 121.472 119.732 1.740 RESID 79 (E): C 178.435 178.435 178.288 0.147 RESID 79 (E): CA 58.099 58.099 58.823 -0.724 RESID 79 (E): CB 28.086 28.086 29.790 -1.704 RESID 79 (E): H 7.696 7.696 7.603 0.093 RESID 80 (W): N 121.572 121.572 122.356 -0.784 RESID 80 (W): C 179.617 179.617 177.996 1.621 RESID 80 (W): CA 61.361 61.361 60.984 0.377 RESID 80 (W): CB 28.839 28.839 29.651 -0.811 RESID 80 (W): H 8.413 8.413 8.758 -0.345 RESID 81 (D): N 120.002 120.002 118.553 1.449 RESID 81 (D): C 178.558 178.558 178.542 0.016 RESID 81 (D): CA 57.136 57.136 57.290 -0.154 RESID 81 (D): CB 38.951 38.951 39.921 -0.970 RESID 81 (D): H 8.161 8.161 8.146 0.015 RESID 82 (R): N 121.010 121.010 119.378 1.632 RESID 82 (R): C 178.218 178.218 178.339 -0.121 RESID 82 (R): CA 58.773 58.773 58.669 0.104 RESID 82 (R): CB 29.605 29.605 30.281 -0.676 RESID 82 (R): H 7.766 7.766 7.329 0.437 RESID 83 (L): N 117.107 117.107 118.264 -1.157 RESID 83 (L): C 176.303 176.303 177.118 -0.815 RESID 83 (L): CA 54.728 54.728 56.600 -1.872 RESID 83 (L): CB 41.570 41.570 42.458 -0.888 RESID 83 (L): H 7.525 7.525 7.735 -0.210 RESID 84 (H): N 117.358 117.358 115.354 2.004 RESID 84 (H): CA 52.667 52.667 52.473 0.194 RESID 84 (H): CB 26.492 26.492 29.787 -3.295 RESID 84 (H): H 7.603 7.603 7.843 -0.240 RESID 85 (P): C 177.121 177.121 176.848 0.273 RESID 85 (P): CA 62.693 62.693 62.706 -0.013 RESID 85 (P): CB 30.970 30.970 32.349 -1.379 RESID 86 (V): N 121.059 121.059 121.858 -0.799 RESID 86 (V): C 176.303 176.303 176.341 -0.038 RESID 86 (V): CA 61.702 61.702 63.524 -1.822 RESID 86 (V): CB 31.957 31.957 32.335 -0.378 RESID 86 (V): H 8.126 8.126 8.294 -0.168 RESID 87 (H): N 125.415 125.415 124.252 1.163 RESID 87 (H): CA 55.425 55.425 55.391 0.034 RESID 87 (H): CB 29.192 29.192 31.469 -2.277 RESID 87 (H): H 8.746 8.746 8.673 0.073 RESID 88 (A): N 127.648 127.648 129.603 -1.955 RESID 88 (A): C 177.480 177.480 177.939 -0.459 RESID 88 (A): CA 51.855 51.855 52.500 -0.645 RESID 88 (A): CB 18.400 18.400 18.930 -0.530 RESID 88 (A): H 8.377 8.377 8.417 -0.040 RESID 89 (G): N 109.302 109.302 108.825 0.477 RESID 89 (G): C 171.236 171.236 172.871 -1.635 RESID 89 (G): CA 43.948 43.948 44.138 -0.190 RESID 89 (G): H 7.929 7.929 7.092 0.837 RESID 90 (P): C 176.953 176.953 176.120 0.833 RESID 90 (P): CA 62.511 62.511 62.639 -0.128 RESID 90 (P): CB 31.228 31.228 32.508 -1.280 RESID 91 (I): N 122.181 122.181 121.419 0.762 RESID 91 (I): C 175.776 175.776 176.288 -0.512 RESID 91 (I): CA 59.711 59.711 58.970 0.741 RESID 91 (I): CB 37.679 37.679 37.694 -0.014 RESID 91 (I): H 8.239 8.239 8.140 0.099 RESID 92 (A): N 130.746 130.746 130.593 0.153 RESID 92 (A): C 175.049 175.049 176.830 -1.781 RESID 92 (A): CA 50.054 50.054 51.119 -1.065 RESID 92 (A): CB 17.059 17.059 18.566 -1.507 RESID 92 (A): H 8.260 8.260 8.953 -0.693 RESID 93 (P): C 178.165 178.165 177.240 0.925 RESID 93 (P): CA 63.580 63.580 64.603 -1.023 RESID 93 (P): CB 30.598 30.598 31.837 -1.239 RESID 94 (G): N 112.275 112.275 104.259 8.016 RESID 94 (G): C 174.269 174.269 173.744 0.525 RESID 94 (G): CA 44.895 44.895 44.892 0.003 RESID 94 (G): H 8.610 8.610 8.228 0.382 RESID 95 (Q): N 120.052 120.052 118.715 1.337 RESID 95 (Q): C 175.195 175.195 174.769 0.426 RESID 95 (Q): CA 54.175 54.175 54.541 -0.366 RESID 95 (Q): CB 28.925 28.925 31.573 -2.648 RESID 95 (Q): H 7.785 7.785 7.878 -0.093 RESID 96 (M): N 121.572 121.572 120.484 1.088 RESID 96 (M): C 176.072 176.072 175.230 0.842 RESID 96 (M): CA 54.297 54.297 54.622 -0.325 RESID 96 (M): CB 33.491 33.491 34.696 -1.205 RESID 96 (M): H 8.414 8.414 8.374 0.040 RESID 97 (R): N 123.907 123.907 126.813 -2.906 RESID 97 (R): C 174.875 174.875 175.748 -0.873 RESID 97 (R): CA 54.851 54.851 56.448 -1.597 RESID 97 (R): CB 29.102 29.102 31.007 -1.905 RESID 97 (R): H 8.664 8.664 8.607 0.057 RESID 98 (E): N 123.482 123.482 125.560 -2.078 RESID 98 (E): C 174.698 174.698 175.256 -0.558 RESID 98 (E): CA 53.830 53.830 55.204 -1.374 RESID 98 (E): CB 28.870 28.870 29.797 -0.926 RESID 98 (E): H 8.642 8.642 8.712 -0.070 RESID 99 (P): C 177.311 177.311 176.542 0.769 RESID 99 (P): CA 62.255 62.255 62.179 0.076 RESID 100 (R): N 122.208 122.208 120.883 1.325 RESID 100 (R): C 178.541 178.541 178.495 0.046 RESID 100 (R): CA 52.801 52.801 55.615 -2.814 RESID 100 (R): CB 29.642 29.642 32.223 -2.581 RESID 100 (R): H 9.697 9.697 8.557 1.140 RESID 101 (G): N 117.170 117.170 108.493 8.677 RESID 101 (G): C 176.082 176.082 176.061 0.021 RESID 101 (G): CA 48.020 48.020 47.568 0.452 RESID 101 (G): H 11.573 11.573 9.211 2.362 RESID 102 (S): N 115.094 115.094 115.922 -0.828 RESID 102 (S): C 176.937 176.937 176.223 0.714 RESID 102 (S): CA 60.434 60.434 61.918 -1.484 RESID 102 (S): CB 61.273 61.273 62.683 -1.410 RESID 102 (S): H 9.196 9.196 8.630 0.566 RESID 103 (D): N 123.328 123.328 123.185 0.143 RESID 103 (D): C 179.792 179.792 177.849 1.943 RESID 103 (D): CA 56.436 56.436 57.119 -0.683 RESID 103 (D): CB 40.620 40.620 40.427 0.193 RESID 103 (D): H 7.310 7.310 7.447 -0.137 RESID 104 (I): N 126.102 126.102 119.020 7.082 RESID 104 (I): C 172.720 172.720 176.522 -3.802 RESID 104 (I): CA 65.307 65.307 64.008 1.299 RESID 104 (I): CB 35.733 35.733 37.440 -1.707 RESID 104 (I): H 7.372 7.372 7.448 -0.076 RESID 105 (A): N 112.554 112.554 118.262 -5.708 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.646 -1.546 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.904 6.904 7.554 -0.650 RESID 106 (G): N 102.538 102.538 106.853 -4.315 RESID 106 (G): C 173.806 173.806 175.570 -1.764 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.259 -0.361 RESID 107 (T): N 113.544 113.544 115.395 -1.851 RESID 107 (T): C 177.016 177.016 175.584 1.432 RESID 107 (T): CA 63.516 63.516 64.880 -1.364 RESID 107 (T): CB 68.163 68.163 69.044 -0.881 RESID 107 (T): H 8.163 8.163 8.000 0.163 RESID 108 (T): N 106.573 106.573 115.555 -8.982 RESID 108 (T): C 173.268 173.268 173.079 0.189 RESID 108 (T): CA 60.605 60.605 62.417 -1.812 RESID 108 (T): CB 68.841 68.841 69.591 -0.749 RESID 108 (T): H 7.075 7.075 7.550 -0.475 RESID 109 (S): N 112.536 112.536 115.630 -3.094 RESID 109 (S): C 174.094 174.094 173.117 0.977 RESID 109 (S): CA 53.701 53.701 56.574 -2.873 RESID 109 (S): CB 65.895 65.895 65.104 0.791 RESID 109 (S): H 7.060 7.060 7.779 -0.719 RESID 110 (T): N 113.004 113.004 113.825 -0.821 RESID 110 (T): C 175.876 175.876 175.591 0.285 RESID 110 (T): CA 59.162 59.162 60.135 -0.973 RESID 110 (T): CB 70.769 70.769 71.061 -0.292 RESID 110 (T): H 8.787 8.787 8.156 0.631 RESID 111 (L): N 122.967 122.967 123.956 -0.989 RESID 111 (L): C 178.174 178.174 178.770 -0.596 RESID 111 (L): CA 56.860 56.860 58.274 -1.414 RESID 111 (L): CB 39.984 39.984 41.332 -1.348 RESID 111 (L): H 8.741 8.741 8.802 -0.061 RESID 112 (Q): N 116.024 116.024 116.566 -0.542 RESID 112 (Q): C 179.694 179.694 178.716 0.978 RESID 112 (Q): CA 59.104 59.104 59.024 0.080 RESID 112 (Q): CB 26.831 26.831 27.621 -0.790 RESID 112 (Q): H 8.081 8.081 8.626 -0.545 RESID 113 (E): N 121.141 121.141 119.637 1.504 RESID 113 (E): C 177.759 177.759 179.096 -1.337 RESID 113 (E): CA 58.358 58.358 58.878 -0.520 RESID 113 (E): CB 28.283 28.283 28.953 -0.670 RESID 113 (E): H 7.593 7.593 7.629 -0.036 RESID 114 (Q): N 118.198 118.198 119.609 -1.411 RESID 114 (Q): C 178.242 178.242 178.778 -0.536 RESID 114 (Q): CA 59.583 59.583 59.401 0.182 RESID 114 (Q): CB 26.944 26.944 28.903 -1.959 RESID 114 (Q): H 7.933 7.933 8.210 -0.277 RESID 115 (I): N 118.448 118.448 120.118 -1.670 RESID 115 (I): C 179.560 179.560 178.183 1.377 RESID 115 (I): CA 65.155 65.155 64.876 0.279 RESID 115 (I): CB 37.279 37.279 37.756 -0.477 RESID 115 (I): H 8.568 8.568 8.627 -0.059 RESID 116 (G): N 111.302 111.302 107.975 3.327 RESID 116 (G): C 176.050 176.050 175.635 0.415 RESID 116 (G): CA 46.771 46.771 46.848 -0.077 RESID 116 (G): H 8.091 8.091 8.099 -0.008 RESID 117 (W): N 121.876 121.876 121.231 0.645 RESID 117 (W): C 178.942 178.942 178.613 0.329 RESID 117 (W): CA 61.621 61.621 58.297 3.324 RESID 117 (W): CB 26.857 26.857 29.703 -2.846 RESID 117 (W): H 8.199 8.199 7.738 0.461 RESID 118 (M): N 116.528 116.528 117.570 -1.042 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.785 0.490 RESID 118 (M): CB 33.959 33.959 33.103 0.856 RESID 118 (M): H 8.442 8.442 8.293 0.149 RESID 119 (T): N 105.036 105.036 107.469 -2.433 RESID 119 (T): C 173.698 173.698 174.897 -1.199 RESID 119 (T): CA 60.667 60.667 61.458 -0.791 RESID 119 (T): CB 69.513 69.513 69.531 -0.018 RESID 119 (T): H 7.840 7.840 7.827 0.013 RESID 120 (H): N 123.828 123.828 123.081 0.747 RESID 120 (H): CA 56.865 56.865 57.149 -0.284 RESID 120 (H): CB 28.064 28.064 31.228 -3.164 RESID 120 (H): H 7.160 7.160 7.717 -0.557 RESID 121 (N): N 119.862 119.862 120.782 -0.920 RESID 121 (N): C 172.676 172.676 173.650 -0.974 RESID 121 (N): CA 48.832 48.832 51.474 -2.642 RESID 121 (N): CB 39.097 39.097 39.082 0.015 RESID 121 (N): H 7.310 7.310 7.611 -0.301 RESID 123 (P): C 177.534 177.534 176.006 1.528 RESID 123 (P): CA 63.741 63.741 63.327 0.414 RESID 123 (P): CB 31.775 31.775 32.240 -0.465 RESID 124 (I): N 122.925 122.925 122.062 0.863 RESID 124 (I): C 176.283 176.283 174.762 1.521 RESID 124 (I): CA 58.730 58.730 57.210 1.520 RESID 124 (I): CB 37.233 37.233 38.033 -0.800 RESID 124 (I): H 8.174 8.174 8.610 -0.436 RESID 125 (P): C 176.868 176.868 177.152 -0.284 RESID 125 (P): CA 62.385 62.385 62.131 0.254 RESID 125 (P): CB 27.782 27.782 29.913 -2.131 RESID 126 (V): N 116.272 116.272 118.336 -2.064 RESID 126 (V): C 176.584 176.584 177.108 -0.524 RESID 126 (V): CA 65.369 65.369 65.889 -0.520 RESID 126 (V): CB 29.835 29.835 30.545 -0.710 RESID 126 (V): H 8.968 8.968 8.090 0.878 RESID 127 (G): N 106.453 106.453 108.796 -2.343 RESID 127 (G): C 174.703 174.703 175.509 -0.806 RESID 127 (G): CA 46.759 46.759 47.236 -0.477 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.042 -0.383 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.087 1.432 RESID 129 (I): C 176.160 176.160 177.324 -1.164 RESID 129 (I): CA 64.796 64.796 64.959 -0.163 RESID 129 (I): CB 37.048 37.048 37.589 -0.541 RESID 129 (I): H 7.994 7.994 7.935 0.059 RESID 130 (Y): N 117.160 117.160 119.450 -2.290 RESID 130 (Y): C 178.253 178.253 177.110 1.143 RESID 130 (Y): CA 55.169 55.169 59.847 -4.678 RESID 130 (Y): CB 35.832 35.832 37.798 -1.966 RESID 130 (Y): H 7.161 7.161 7.640 -0.479 RESID 131 (K): N 116.788 116.788 119.446 -2.658 RESID 131 (K): C 177.725 177.725 178.616 -0.891 RESID 131 (K): CA 59.987 59.987 59.747 0.240 RESID 131 (K): CB 31.065 31.065 32.181 -1.116 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.658 -1.632 RESID 132 (R): C 179.174 179.174 178.796 0.378 RESID 132 (R): CA 59.443 59.443 59.634 -0.191 RESID 132 (R): CB 28.352 28.352 30.022 -1.670 RESID 132 (R): H 7.443 7.443 7.783 -0.340 RESID 133 (W): N 122.221 122.221 118.551 3.670 RESID 133 (W): C 178.412 178.412 178.937 -0.525 RESID 133 (W): CA 57.964 57.964 58.870 -0.906 RESID 133 (W): CB 28.473 28.473 28.597 -0.124 RESID 133 (W): H 7.838 7.838 7.551 0.287 RESID 134 (I): N 119.651 119.651 120.023 -0.372 RESID 134 (I): C 178.206 178.206 178.279 -0.073 RESID 134 (I): CA 64.967 64.967 65.801 -0.834 RESID 134 (I): CB 36.899 36.899 37.476 -0.577 RESID 134 (I): H 8.356 8.356 7.922 0.434 RESID 135 (I): N 121.563 121.563 120.032 1.531 RESID 135 (I): C 178.458 178.458 178.098 0.360 RESID 135 (I): CA 65.746 65.746 65.385 0.362 RESID 135 (I): CB 36.587 36.587 37.698 -1.111 RESID 135 (I): H 8.721 8.721 8.135 0.586 RESID 136 (L): N 122.910 122.910 120.923 1.987 RESID 136 (L): C 180.667 180.667 178.852 1.815 RESID 136 (L): CA 58.362 58.362 58.052 0.310 RESID 136 (L): CB 40.278 40.278 41.384 -1.106 RESID 136 (L): H 8.195 8.195 8.226 -0.031 RESID 137 (G): N 108.300 108.300 106.780 1.520 RESID 137 (G): C 175.559 175.559 176.158 -0.599 RESID 137 (G): CA 47.114 47.114 47.174 -0.060 RESID 137 (G): H 8.104 8.104 8.006 0.098 RESID 138 (L): N 123.101 123.101 122.340 0.761 RESID 138 (L): C 178.850 178.850 178.610 0.240 RESID 138 (L): CA 57.568 57.568 57.841 -0.273 RESID 138 (L): CB 40.986 40.986 41.520 -0.534 RESID 138 (L): H 9.333 9.333 8.282 1.051 RESID 139 (N): N 117.852 117.852 117.584 0.268 RESID 139 (N): C 177.742 177.742 177.395 0.347 RESID 139 (N): CA 56.533 56.533 56.804 -0.271 RESID 139 (N): CB 38.540 38.540 38.540 0.000 RESID 139 (N): H 8.600 8.600 8.360 0.240 RESID 140 (K): N 119.693 119.693 120.601 -0.908 RESID 140 (K): C 178.941 178.941 179.106 -0.165 RESID 140 (K): CA 59.532 59.532 59.340 0.192 RESID 140 (K): CB 31.590 31.590 32.384 -0.794 RESID 140 (K): H 7.498 7.498 7.561 -0.063 RESID 141 (I): N 120.496 120.496 119.576 0.920 RESID 141 (I): C 178.242 178.242 178.304 -0.062 RESID 141 (I): CA 64.715 64.715 65.203 -0.488 RESID 141 (I): CB 37.361 37.361 38.223 -0.862 RESID 141 (I): H 7.830 7.830 7.942 -0.112 RESID 142 (V): N 118.907 118.907 118.768 0.139 RESID 142 (V): C 178.837 178.837 177.738 1.099 RESID 142 (V): CA 65.073 65.073 65.751 -0.678 RESID 142 (V): CB 30.815 30.815 31.669 -0.854 RESID 142 (V): H 8.405 8.405 8.164 0.241 RESID 143 (R): N 118.053 118.053 119.188 -1.135 RESID 143 (R): C 177.905 177.905 177.991 -0.086 RESID 143 (R): CA 57.985 57.985 58.079 -0.094 RESID 143 (R): CB 29.022 29.022 30.120 -1.098 RESID 143 (R): H 7.497 7.497 8.104 -0.607 RESID 144 (M): N 117.938 117.938 119.057 -1.119 RESID 144 (M): C 177.038 177.038 176.071 0.967 RESID 144 (M): CA 57.002 57.002 56.975 0.027 RESID 144 (M): CB 31.937 31.937 33.627 -1.690 RESID 144 (M): H 7.794 7.794 7.778 0.016 RESID 145 (Y): N 117.996 117.996 116.332 1.664 RESID 145 (Y): C 175.823 175.823 174.111 1.712 RESID 145 (Y): CA 58.392 58.392 58.085 0.307 RESID 145 (Y): CB 38.055 38.055 35.358 2.697 RESID 145 (Y): H 7.957 7.957 8.010 -0.053 RESID 146 (S): N 117.703 117.703 116.805 0.898 RESID 146 (S): CA 55.843 55.843 56.120 -0.277 RESID 146 (S): CB 62.819 62.819 64.282 -1.463 RESID 146 (S): H 7.816 7.816 7.933 -0.117 RESID 147 (P): C 177.307 177.307 175.709 1.598 RESID 147 (P): CA 62.982 62.982 62.812 0.170 RESID 147 (P): CB 31.105 31.105 32.431 -1.326 RESID 148 (T): N 114.189 114.189 112.490 1.699 RESID 148 (T): C 174.384 174.384 171.545 2.839 RESID 148 (T): CA 61.754 61.754 61.550 0.204 RESID 148 (T): CB 69.126 69.126 69.909 -0.783 RESID 148 (T): H 8.243 8.243 8.005 0.237 RESID 149 (S): N 118.039 118.039 117.127 0.912 RESID 149 (S): C 176.049 176.049 173.965 2.084 RESID 149 (S): CA 57.084 57.084 57.682 -0.598 RESID 149 (S): CB 63.773 63.773 64.509 -0.736 RESID 149 (S): H 8.209 8.209 8.360 -0.151 RESID 150 (I): N 123.218 123.218 120.792 2.426 RESID 150 (I): C 175.838 175.838 175.808 0.030 RESID 150 (I): CA 61.409 61.409 62.135 -0.726 RESID 150 (I): CB 37.304 37.304 37.441 -0.137 RESID 150 (I): H 8.462 8.462 8.561 -0.099 RESID 151 (L): N 120.025 120.025 120.547 -0.522 RESID 151 (L): C 177.716 177.716 177.611 0.105 RESID 151 (L): CA 56.064 56.064 57.200 -1.137 RESID 151 (L): CB 40.557 40.557 41.908 -1.351 RESID 151 (L): H 7.571 7.571 8.274 -0.703 RESID 152 (D): N 116.908 116.908 114.161 2.747 RESID 152 (D): C 175.895 175.895 175.504 0.391 RESID 152 (D): CA 53.746 53.746 52.847 0.899 RESID 152 (D): CB 41.286 41.286 40.065 1.221 RESID 152 (D): H 7.630 7.630 8.179 -0.549 RESID 153 (I): N 122.319 122.319 123.062 -0.743 RESID 153 (I): C 173.853 173.853 175.325 -1.472 RESID 153 (I): CA 59.638 59.638 60.924 -1.286 RESID 153 (I): CB 34.747 34.747 35.948 -1.201 RESID 153 (I): H 7.403 7.403 7.406 -0.003 RESID 154 (R): N 124.387 124.387 127.302 -2.915 RESID 154 (R): C 175.827 175.827 175.175 0.652 RESID 154 (R): CA 53.765 53.765 54.264 -0.499 RESID 154 (R): CB 31.680 31.680 33.089 -1.409 RESID 154 (R): H 8.139 8.139 7.938 0.201 RESID 155 (Q): N 127.249 127.249 124.926 2.323 RESID 155 (Q): C 177.138 177.138 175.364 1.774 RESID 155 (Q): CA 55.402 55.402 55.757 -0.355 RESID 155 (Q): CB 26.369 26.369 29.227 -2.858 RESID 155 (Q): H 7.672 7.672 7.632 0.040 RESID 156 (G): N 116.938 116.938 112.736 4.202 RESID 156 (G): C 173.487 173.487 175.043 -1.556 RESID 156 (G): CA 44.636 44.636 43.045 1.591 RESID 156 (G): H 9.758 9.758 8.490 1.268 RESID 157 (P): C 177.032 177.032 177.482 -0.450 RESID 157 (P): CA 65.230 65.230 64.673 0.557 RESID 157 (P): CB 29.734 29.734 32.172 -2.438 RESID 158 (K): N 115.461 115.461 116.663 -1.202 RESID 158 (K): C 175.647 175.647 175.888 -0.241 RESID 158 (K): CA 53.583 53.583 55.109 -1.526 RESID 158 (K): CB 31.253 31.253 33.050 -1.797 RESID 158 (K): H 8.450 8.450 7.909 0.541 RESID 159 (E): N 126.095 126.095 121.628 4.467 RESID 159 (E): C 174.613 174.613 174.843 -0.230 RESID 159 (E): CA 53.043 53.043 53.584 -0.541 RESID 159 (E): CB 30.960 30.960 30.184 0.776 RESID 159 (E): H 6.953 6.953 7.589 -0.636 RESID 160 (P): C 177.565 177.565 177.080 0.485 RESID 160 (P): CA 62.981 62.981 63.166 -0.185 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.897 3.390 RESID 161 (F): C 176.802 176.802 176.909 -0.107 RESID 161 (F): CA 62.535 62.535 62.398 0.138 RESID 161 (F): CB 38.448 38.448 39.757 -1.309 RESID 161 (F): H 9.394 9.394 9.164 0.230 RESID 162 (R): N 116.012 116.012 117.412 -1.400 RESID 162 (R): C 177.306 177.306 177.184 0.122 RESID 162 (R): CA 59.309 59.309 59.159 0.150 RESID 162 (R): CB 28.973 28.973 29.009 -0.036 RESID 162 (R): H 8.971 8.971 8.482 0.489 RESID 163 (D): N 119.311 119.311 120.892 -1.581 RESID 163 (D): C 178.200 178.200 178.069 0.131 RESID 163 (D): CA 56.674 56.674 56.883 -0.209 RESID 163 (D): CB 39.404 39.404 40.639 -1.235 RESID 163 (D): H 6.904 6.904 7.765 -0.861 RESID 164 (Y): N 124.751 124.751 122.182 2.569 RESID 164 (Y): C 175.827 175.827 176.932 -1.105 RESID 164 (Y): CA 59.022 59.022 61.509 -2.487 RESID 164 (Y): CB 37.334 37.334 38.131 -0.797 RESID 164 (Y): H 7.530 7.530 7.600 -0.070 RESID 165 (V): N 120.451 120.451 119.005 1.446 RESID 165 (V): C 177.809 177.809 178.034 -0.225 RESID 165 (V): CA 65.890 65.890 66.959 -1.069 RESID 165 (V): CB 30.516 30.516 30.844 -0.328 RESID 165 (V): H 8.199 8.199 8.021 0.178 RESID 166 (D): N 117.911 117.911 119.383 -1.472 RESID 166 (D): C 178.810 178.810 178.831 -0.021 RESID 166 (D): CA 57.211 57.211 57.483 -0.272 RESID 166 (D): CB 40.419 40.419 40.242 0.177 RESID 166 (D): H 7.436 7.436 7.809 -0.373 RESID 167 (R): N 119.417 119.417 120.081 -0.664 RESID 167 (R): C 178.956 178.956 178.425 0.531 RESID 167 (R): CA 59.500 59.500 59.544 -0.044 RESID 167 (R): CB 29.748 29.748 30.240 -0.492 RESID 167 (R): H 7.846 7.846 7.933 -0.087 RESID 168 (F): N 124.802 124.802 120.482 4.320 RESID 168 (F): C 177.173 177.173 177.107 0.066 RESID 168 (F): CA 61.738 61.738 61.811 -0.073 RESID 168 (F): CB 38.397 38.397 38.726 -0.329 RESID 168 (F): H 8.937 8.937 8.553 0.384 RESID 169 (Y): N 116.773 116.773 119.988 -3.215 RESID 169 (Y): C 178.933 178.933 177.404 1.529 RESID 169 (Y): CA 62.795 62.795 62.083 0.712 RESID 169 (Y): CB 36.463 36.463 38.393 -1.930 RESID 169 (Y): H 8.588 8.588 8.841 -0.253 RESID 170 (K): N 121.137 121.137 119.651 1.486 RESID 170 (K): C 179.460 179.460 179.067 0.393 RESID 170 (K): CA 59.469 59.469 59.419 0.050 RESID 170 (K): CB 31.416 31.416 32.003 -0.587 RESID 170 (K): H 8.188 8.188 8.361 -0.173 RESID 171 (T): N 117.164 117.164 117.241 -0.077 RESID 171 (T): C 175.757 175.757 176.066 -0.309 RESID 171 (T): CA 65.985 65.985 66.731 -0.746 RESID 171 (T): CB 67.866 67.866 68.884 -1.018 RESID 171 (T): H 7.593 7.593 7.823 -0.230 RESID 172 (L): N 122.652 122.652 121.671 0.981 RESID 172 (L): C 178.272 178.272 178.555 -0.283 RESID 172 (L): CA 57.093 57.093 57.735 -0.642 RESID 172 (L): CB 41.061 41.061 41.414 -0.353 RESID 172 (L): H 7.822 7.822 7.956 -0.134 RESID 173 (R): N 116.836 116.836 119.582 -2.746 RESID 173 (R): C 177.861 177.861 177.796 0.065 RESID 173 (R): CA 57.454 57.454 57.877 -0.423 RESID 173 (R): CB 28.836 28.836 29.469 -0.633 RESID 173 (R): H 7.868 7.868 7.982 -0.114 RESID 174 (A): N 122.072 122.072 119.525 2.547 RESID 174 (A): C 178.754 178.754 177.632 1.122 RESID 174 (A): CA 53.140 53.140 52.224 0.916 RESID 174 (A): CB 17.696 17.696 18.916 -1.220 RESID 174 (A): H 7.502 7.502 7.319 0.183 RESID 175 (E): N 118.608 118.608 118.960 -0.352 RESID 175 (E): CA 56.862 56.862 55.752 1.110 RESID 175 (E): CB 29.061 29.061 30.419 -1.358 RESID 175 (E): H 7.891 7.891 7.421 0.470 RESID 176 (Q): C 176.010 176.010 174.611 1.399 RESID 176 (Q): CA 55.871 55.871 55.260 0.611 RESID 176 (Q): CB 27.612 27.612 27.695 -0.083 RESID 177 (A): N 123.211 123.211 127.131 -3.920 RESID 177 (A): C 177.935 177.935 175.668 2.267 RESID 177 (A): CA 52.492 52.492 51.286 1.206 RESID 177 (A): CB 18.267 18.267 20.596 -2.329 RESID 177 (A): H 7.910 7.910 8.105 -0.195 RESID 178 (S): N 114.405 114.405 114.720 -0.315 RESID 178 (S): C 174.829 174.829 176.464 -1.635 RESID 178 (S): CA 57.818 57.818 58.370 -0.552 RESID 178 (S): CB 63.324 63.324 64.533 -1.209 RESID 178 (S): H 8.050 8.050 8.245 -0.195 RESID 179 (Q): N 121.601 121.601 123.717 -2.116 RESID 179 (Q): CA 56.477 56.477 58.636 -2.159 RESID 179 (Q): CB 28.612 28.612 28.672 -0.061 RESID 179 (Q): H 8.387 8.387 8.907 -0.520 RESID 182 (K): C 177.038 177.038 178.553 -1.515 RESID 183 (N): N 119.440 119.440 118.503 0.937 RESID 183 (N): C 175.535 175.535 177.128 -1.593 RESID 183 (N): CA 53.510 53.510 56.063 -2.553 RESID 183 (N): CB 38.063 38.063 38.217 -0.154 RESID 183 (N): H 8.361 8.361 8.286 0.075 RESID 184 (A): N 123.874 123.874 121.932 1.942 RESID 184 (A): C 178.395 178.395 179.292 -0.897 RESID 184 (A): CA 53.252 53.252 55.062 -1.810 RESID 184 (A): CB 18.013 18.013 18.290 -0.276 RESID 184 (A): H 8.113 8.113 7.633 0.480 RESID 185 (A): N 122.374 122.374 121.184 1.190 RESID 185 (A): C 179.011 179.011 179.734 -0.723 RESID 185 (A): CA 52.991 52.991 55.468 -2.477 RESID 185 (A): CB 17.509 17.509 18.341 -0.832 RESID 185 (A): H 8.228 8.228 7.904 0.324 RESID 186 (T): N 114.868 114.868 113.526 1.342 RESID 186 (T): C 175.524 175.524 176.395 -0.871 RESID 186 (T): CA 64.805 64.805 66.893 -2.088 RESID 186 (T): CB 68.599 68.599 69.129 -0.530 RESID 186 (T): H 8.065 8.065 7.945 0.120 RESID 187 (E): N 120.429 120.429 118.640 1.789 RESID 187 (E): C 177.966 177.966 177.440 0.526 RESID 187 (E): CA 59.121 59.121 58.738 0.383 RESID 187 (E): CB 28.388 28.388 30.240 -1.852 RESID 187 (E): H 8.501 8.501 8.021 0.480 RESID 188 (T): N 113.138 113.138 113.545 -0.407 RESID 188 (T): C 176.432 176.432 175.650 0.782 RESID 188 (T): CA 64.518 64.518 63.488 1.030 RESID 188 (T): CB 68.412 68.412 70.022 -1.610 RESID 188 (T): H 7.655 7.655 8.161 -0.506 RESID 189 (L): N 123.675 123.675 125.126 -1.451 RESID 189 (L): C 177.464 177.464 178.093 -0.629 RESID 189 (L): CA 57.020 57.020 57.611 -0.591 RESID 189 (L): CB 41.061 41.061 41.238 -0.177 RESID 189 (L): H 7.774 7.774 7.909 -0.135 RESID 190 (L): N 119.986 119.986 119.913 0.073 RESID 190 (L): C 180.380 180.380 177.723 2.657 RESID 190 (L): CA 57.020 57.020 57.477 -0.457 RESID 190 (L): CB 40.622 40.622 41.132 -0.510 RESID 190 (L): H 7.555 7.555 7.663 -0.108 RESID 191 (V): N 117.204 117.204 114.984 2.220 RESID 191 (V): C 177.419 177.419 178.983 -1.564 RESID 191 (V): CA 65.633 65.633 65.525 0.108 RESID 191 (V): CB 30.956 30.956 31.456 -0.500 RESID 191 (V): H 7.362 7.362 7.457 -0.095 RESID 192 (Q): N 117.410 117.410 120.408 -2.998 RESID 192 (Q): C 177.688 177.688 177.479 0.209 RESID 192 (Q): CA 58.390 58.390 58.489 -0.099 RESID 192 (Q): CB 27.993 27.993 28.566 -0.573 RESID 192 (Q): H 7.833 7.833 8.519 -0.686 RESID 193 (N): N 115.828 115.828 115.466 0.362 RESID 193 (N): C 174.885 174.885 174.007 0.878 RESID 193 (N): CA 52.412 52.412 53.164 -0.752 RESID 193 (N): CB 37.762 37.762 39.852 -2.090 RESID 193 (N): H 7.754 7.754 8.284 -0.530 RESID 194 (A): N 124.973 124.973 122.709 2.264 RESID 194 (A): C 175.707 175.707 176.988 -1.281 RESID 194 (A): CA 51.299 51.299 51.979 -0.680 RESID 194 (A): CB 17.899 17.899 19.602 -1.703 RESID 194 (A): H 7.223 7.223 7.502 -0.279 RESID 195 (N): N 119.681 119.681 119.623 0.058 RESID 195 (N): C 172.979 172.979 175.293 -2.314 RESID 195 (N): CA 50.977 50.977 51.894 -0.917 RESID 195 (N): CB 34.826 34.826 37.184 -2.357 RESID 195 (N): H 8.998 8.998 8.341 0.657 RESID 196 (P): C 178.957 178.957 178.270 0.687 RESID 196 (P): CA 66.313 66.313 66.384 -0.071 RESID 196 (P): CB 31.188 31.188 31.765 -0.577 RESID 197 (D): N 115.972 115.972 116.601 -0.629 RESID 197 (D): C 179.114 179.114 178.187 0.927 RESID 197 (D): CA 56.882 56.882 56.421 0.461 RESID 197 (D): CB 40.323 40.323 40.736 -0.413 RESID 197 (D): H 7.626 7.626 8.498 -0.872 RESID 198 (C): N 116.920 116.920 119.656 -2.736 RESID 198 (C): C 176.548 176.548 176.302 0.246 RESID 198 (C): CA 63.112 63.112 60.946 2.166 RESID 198 (C): CB 27.065 27.065 27.558 -0.493 RESID 198 (C): H 8.484 8.484 9.032 -0.548 RESID 199 (K): N 122.047 122.047 120.956 1.091 RESID 199 (K): C 178.115 178.115 178.642 -0.527 RESID 199 (K): CA 60.964 60.964 60.189 0.775 RESID 199 (K): CB 31.374 31.374 32.225 -0.851 RESID 199 (K): H 9.403 9.403 8.506 0.897 RESID 200 (T): N 113.368 113.368 114.970 -1.602 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 66.483 -0.264 RESID 200 (T): CB 68.305 68.305 68.614 -0.309 RESID 200 (T): H 7.513 7.513 7.565 -0.052 RESID 201 (I): N 122.754 122.754 120.833 1.921 RESID 201 (I): C 178.422 178.422 178.255 0.167 RESID 201 (I): CA 63.967 63.967 64.153 -0.186 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.717 6.717 7.102 -0.385 RESID 202 (L): N 119.172 119.172 120.375 -1.203 RESID 202 (L): C 180.658 180.658 179.051 1.607 RESID 202 (L): CA 57.088 57.088 57.703 -0.615 RESID 202 (L): CB 40.987 40.987 41.440 -0.453 RESID 202 (L): H 8.393 8.393 8.480 -0.087 RESID 203 (K): N 119.364 119.364 119.335 0.029 RESID 203 (K): C 178.347 178.347 176.960 1.387 RESID 203 (K): CA 58.297 58.297 57.322 0.975 RESID 203 (K): CB 30.704 30.704 32.157 -1.453 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 120.982 -0.473 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.929 52.929 51.730 1.199 RESID 204 (A): CB 17.493 17.493 19.226 -1.733 RESID 204 (A): H 7.076 7.076 7.410 -0.334 RESID 205 (L): N 118.566 118.566 120.003 -1.437 RESID 205 (L): C 178.468 178.468 177.808 0.660 RESID 205 (L): CA 55.890 55.890 54.058 1.832 RESID 205 (L): CB 41.396 41.396 42.737 -1.341 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.487 -2.510 RESID 206 (G): C 171.732 171.732 174.996 -3.264 RESID 206 (G): CA 43.912 43.912 44.133 -0.222 RESID 206 (G): H 7.392 7.392 8.452 -1.060 RESID 207 (P): C 178.103 178.103 177.605 0.498 RESID 207 (P): CA 63.017 63.017 63.941 -0.924 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.786 3.204 RESID 208 (G): C 174.548 174.548 173.959 0.589 RESID 208 (G): CA 44.911 44.911 44.155 0.756 RESID 208 (G): H 8.660 8.660 8.083 0.577 RESID 209 (A): N 123.671 123.671 124.751 -1.080 RESID 209 (A): C 177.737 177.737 178.098 -0.361 RESID 209 (A): CA 52.003 52.003 52.451 -0.448 RESID 209 (A): CB 18.649 18.649 19.319 -0.670 RESID 209 (A): H 7.060 7.060 7.685 -0.625 RESID 210 (T): N 113.573 113.573 115.443 -1.870 RESID 210 (T): C 175.876 175.876 176.302 -0.426 RESID 210 (T): CA 59.969 59.969 60.553 -0.584 RESID 210 (T): CB 70.921 70.921 70.622 0.299 RESID 210 (T): H 8.509 8.509 8.104 0.405 RESID 211 (L): N 122.818 122.818 123.401 -0.583 RESID 211 (L): C 179.156 179.156 179.155 0.001 RESID 211 (L): CA 57.717 57.717 58.589 -0.872 RESID 211 (L): CB 40.094 40.094 41.685 -1.591 RESID 211 (L): H 8.808 8.808 8.752 0.056 RESID 212 (E): N 117.954 117.954 119.208 -1.254 RESID 212 (E): C 179.562 179.562 178.709 0.853 RESID 212 (E): CA 59.912 59.912 59.733 0.179 RESID 212 (E): CB 28.175 28.175 29.206 -1.030 RESID 212 (E): H 8.486 8.486 8.712 -0.226 RESID 213 (E): N 120.923 120.923 120.083 0.840 RESID 213 (E): C 180.145 180.145 178.841 1.304 RESID 213 (E): CA 59.008 59.008 59.239 -0.231 RESID 213 (E): CB 28.702 28.702 29.493 -0.791 RESID 213 (E): H 7.686 7.686 7.557 0.129 RESID 214 (M): N 120.367 120.367 119.010 1.357 RESID 214 (M): C 177.479 177.479 178.483 -1.004 RESID 214 (M): CA 59.799 59.799 59.706 0.093 RESID 214 (M): CB 32.189 32.189 32.656 -0.467 RESID 214 (M): H 8.438 8.438 8.430 0.008 RESID 215 (M): N 117.265 117.265 119.350 -2.085 RESID 215 (M): C 179.727 179.727 178.189 1.538 RESID 215 (M): CA 58.940 58.940 58.439 0.501 RESID 215 (M): CB 31.807 31.807 32.047 -0.240 RESID 215 (M): H 8.680 8.680 8.411 0.269 RESID 216 (T): N 117.065 117.065 115.251 1.814 RESID 216 (T): C 176.723 176.723 177.240 -0.517 RESID 216 (T): CA 66.075 66.075 66.777 -0.702 RESID 216 (T): CB 68.120 68.120 68.685 -0.565 RESID 216 (T): H 8.238 8.238 8.010 0.228 RESID 217 (A): N 123.284 123.284 124.717 -1.433 RESID 217 (A): C 179.598 179.598 178.623 0.975 RESID 217 (A): CA 54.428 54.428 54.433 -0.005 RESID 217 (A): CB 18.026 18.026 18.581 -0.555 RESID 217 (A): H 7.900 7.900 8.228 -0.328 RESID 218 (C): N 111.318 111.318 116.278 -4.960 RESID 218 (C): C 175.569 175.569 173.910 1.659 RESID 218 (C): CA 59.945 59.945 58.460 1.485 RESID 218 (C): CB 27.627 27.627 28.118 -0.491 RESID 218 (C): H 7.318 7.318 7.685 -0.367 RESID 219 (Q): N 122.549 122.549 121.540 1.009 RESID 219 (Q): C 176.515 176.515 176.345 0.170 RESID 219 (Q): CA 57.863 57.863 57.281 0.583 RESID 219 (Q): CB 27.685 27.685 28.928 -1.243 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.385 -3.270 RESID 220 (G): C 174.546 174.546 173.828 0.718 RESID 220 (G): CA 44.931 44.931 45.399 -0.468 RESID 220 (G): H 8.555 8.555 8.657 -0.102 N HA C CA CB H RESID 3 (V): -1.083 ----- 0.047 -1.296 -2.754 -0.150 RESID 4 (Q): -1.205 ----- 1.272 -0.123 -0.775 -0.238 RESID 5 (N): 1.932 ----- -0.234 -2.885 -1.485 0.055 RESID 6 (L): -4.644 ----- 0.919 -0.185 -1.714 -0.589 RESID 7 (Q): -1.258 ----- 0.277 0.064 -1.091 -1.058 RESID 8 (G): 2.241 ----- 0.423 -0.072 ----- 0.305 RESID 9 (Q): 1.170 ----- -0.637 -1.440 -0.589 -0.146 RESID 10 (M): -1.331 ----- -0.760 0.052 -0.558 -0.203 RESID 11 (V): 0.071 ----- -0.047 0.136 -0.575 0.116 RESID 12 (H): 2.487 ----- ----- 2.799 1.286 0.857 RESID 13 (Q): 2.185 ----- -0.940 -0.397 1.425 -0.305 RESID 14 (A): -1.529 ----- 0.174 -0.544 -1.561 -0.101 RESID 15 (I): 0.317 ----- -2.100 0.002 -0.330 -0.206 RESID 16 (S): 1.865 ----- -0.238 -0.813 -1.190 -0.042 RESID 17 (P): ----- ----- 0.717 -0.331 -0.629 ----- RESID 18 (R): -0.796 ----- 1.389 -1.017 -1.179 0.214 RESID 19 (T): 2.145 ----- -0.930 -0.932 -0.642 0.269 RESID 20 (L): -0.321 ----- -0.258 -0.411 -1.062 -0.602 RESID 21 (N): -1.013 ----- 0.142 -0.476 -0.688 0.214 RESID 22 (A): -0.809 ----- ----- -0.736 -0.715 -0.261 RESID 23 (W): ----- ----- -2.203 -2.041 -0.528 ----- RESID 24 (V): -1.089 ----- 0.790 0.370 -0.842 0.033 RESID 25 (K): -2.923 ----- 0.119 -1.355 -1.526 0.182 RESID 26 (V): ----- ----- -0.159 -1.217 ----- ----- RESID 27 (V): 1.793 ----- 1.235 -0.712 -0.811 -0.132 RESID 28 (E): 0.988 ----- -0.740 -0.679 -0.479 0.645 RESID 29 (E): -2.627 ----- -0.535 0.174 -0.348 -0.030 RESID 30 (K): -4.260 ----- 1.027 0.853 1.300 -0.035 RESID 31 (A): 0.332 ----- -2.782 -1.891 -1.944 0.462 RESID 32 (F): -3.504 ----- 0.108 1.551 -1.612 -1.035 RESID 33 (S): -4.128 ----- -0.883 -1.497 -0.522 -0.526 RESID 34 (P): ----- ----- 0.089 0.438 -0.968 ----- RESID 35 (E): -1.277 ----- -1.378 -0.651 -0.202 -0.343 RESID 36 (V): -2.593 ----- -0.818 -1.556 -1.057 0.215 RESID 37 (I): -0.882 ----- 0.396 0.168 -1.520 -0.104 RESID 38 (P): ----- ----- 1.136 -0.978 -1.947 ----- RESID 39 (M): -0.185 ----- -1.010 0.167 -0.612 -0.512 RESID 40 (F): -0.164 ----- 1.509 -0.475 -1.325 -0.252 RESID 41 (S): -1.345 ----- -0.778 0.565 ----- 0.201 RESID 42 (A): -2.825 ----- 0.054 -0.294 -1.148 0.134 RESID 44 (S): -1.015 ----- 0.637 -0.212 0.264 -0.505 RESID 45 (E): 2.681 ----- 0.843 0.412 -0.789 -0.236 RESID 46 (G): 5.003 ----- 0.394 0.228 ----- 0.603 RESID 47 (A): -4.262 ----- 1.207 0.725 -0.049 -0.030 RESID 48 (T): -6.076 ----- 0.023 0.061 0.181 0.753 RESID 49 (P): ----- ----- -1.661 0.520 -1.896 ----- RESID 50 (Q): -0.823 ----- 1.113 0.527 -0.227 0.403 RESID 51 (D): 0.492 ----- -0.781 0.022 0.116 0.317 RESID 52 (L): 0.287 ----- -0.111 -0.266 -2.315 -0.296 RESID 53 (N): 0.936 ----- 0.603 -0.055 -1.604 0.216 RESID 54 (T): 2.050 ----- 0.315 -0.038 -0.963 0.355 RESID 55 (M): -0.052 ----- 0.747 1.538 0.029 -0.051 RESID 56 (L): 0.516 ----- -0.487 -0.620 -1.296 0.516 RESID 57 (N): -2.122 ----- -1.066 -1.239 -0.483 -0.303 RESID 58 (T): -3.789 ----- -0.753 -1.900 -0.155 -0.264 RESID 59 (V): 5.631 ----- -0.768 2.276 -1.110 -0.129 RESID 60 (G): 2.716 ----- -0.810 -2.299 ----- 0.721 RESID 61 (G): 0.630 ----- -1.416 -0.837 ----- -0.058 RESID 62 (H): -3.895 ----- ----- 0.663 -0.258 0.661 RESID 63 (Q): -5.281 ----- 1.620 0.851 -0.806 0.062 RESID 64 (A): -0.560 ----- 2.056 -0.609 -1.059 0.053 RESID 65 (A): 1.180 ----- 0.056 -0.429 -0.905 0.137 RESID 66 (M): -2.532 ----- 1.039 -2.028 -2.304 -0.161 RESID 67 (Q): 2.139 ----- -0.292 -0.416 -1.449 -0.048 RESID 68 (M): 0.747 ----- 0.618 -1.038 -0.918 -0.173 RESID 69 (L): 3.385 ----- -0.352 0.540 -0.543 -0.120 RESID 70 (K): -0.795 ----- 0.275 -0.737 -1.508 -0.055 RESID 71 (E): 0.914 ----- 0.199 -0.294 -1.190 0.192 RESID 72 (T): 0.558 ----- -0.392 -0.423 -0.652 0.087 RESID 73 (I): 0.096 ----- -0.864 -0.377 -0.851 -0.333 RESID 74 (N): -0.780 ----- 0.915 -0.525 -0.770 -0.446 RESID 75 (E): 1.311 ----- 0.763 -0.292 -1.009 0.000 RESID 76 (E): 1.617 ----- 0.822 -0.608 -2.235 -0.049 RESID 77 (A): 2.820 ----- -0.289 -0.537 -1.446 0.273 RESID 78 (A): -1.073 ----- 2.081 -0.510 -1.489 -0.238 RESID 79 (E): 1.740 ----- 0.147 -0.724 -1.704 0.093 RESID 80 (W): -0.784 ----- 1.621 0.377 -0.811 -0.345 RESID 81 (D): 1.449 ----- 0.016 -0.154 -0.970 0.015 RESID 82 (R): 1.632 ----- -0.121 0.104 -0.676 0.437 RESID 83 (L): -1.157 ----- -0.815 -1.872 -0.888 -0.210 RESID 84 (H): 2.004 ----- ----- 0.194 -3.295 -0.240 RESID 85 (P): ----- ----- 0.273 -0.013 -1.379 ----- RESID 86 (V): -0.799 ----- -0.038 -1.822 -0.378 -0.168 RESID 87 (H): 1.163 ----- ----- 0.034 -2.277 0.073 RESID 88 (A): -1.955 ----- -0.459 -0.645 -0.530 -0.040 RESID 89 (G): 0.477 ----- -1.635 -0.190 ----- 0.837 RESID 90 (P): ----- ----- 0.833 -0.128 -1.280 ----- RESID 91 (I): 0.762 ----- -0.512 0.741 -0.014 0.099 RESID 92 (A): 0.153 ----- -1.781 -1.065 -1.507 -0.693 RESID 93 (P): ----- ----- 0.925 -1.023 -1.239 ----- RESID 94 (G): 8.016 ----- 0.525 0.003 ----- 0.382 RESID 95 (Q): 1.337 ----- 0.426 -0.366 -2.648 -0.093 RESID 96 (M): 1.088 ----- 0.842 -0.325 -1.205 0.040 RESID 97 (R): -2.906 ----- -0.873 -1.597 -1.905 0.057 RESID 98 (E): -2.078 ----- -0.558 -1.374 -0.926 -0.070 RESID 99 (P): ----- ----- 0.769 0.076 ----- ----- RESID 100 (R): 1.325 ----- 0.046 -2.814 -2.581 1.140 RESID 101 (G): 8.677 ----- 0.021 0.452 ----- 2.362 RESID 102 (S): -0.828 ----- 0.714 -1.484 -1.410 0.566 RESID 103 (D): 0.143 ----- 1.943 -0.683 0.193 -0.137 RESID 104 (I): 7.082 ----- -3.802 1.299 -1.707 -0.076 RESID 105 (A): -5.708 ----- -0.325 -1.546 -1.554 -0.650 RESID 106 (G): -4.315 ----- -1.764 -0.818 ----- -0.361 RESID 107 (T): -1.851 ----- 1.432 -1.364 -0.881 0.163 RESID 108 (T): -8.982 ----- 0.189 -1.812 -0.749 -0.475 RESID 109 (S): -3.094 ----- 0.977 -2.873 0.791 -0.719 RESID 110 (T): -0.821 ----- 0.285 -0.973 -0.292 0.631 RESID 111 (L): -0.989 ----- -0.596 -1.414 -1.348 -0.061 RESID 112 (Q): -0.542 ----- 0.978 0.080 -0.790 -0.545 RESID 113 (E): 1.504 ----- -1.337 -0.520 -0.670 -0.036 RESID 114 (Q): -1.411 ----- -0.536 0.182 -1.959 -0.277 RESID 115 (I): -1.670 ----- 1.377 0.279 -0.477 -0.059 RESID 116 (G): 3.327 ----- 0.415 -0.077 ----- -0.008 RESID 117 (W): 0.645 ----- 0.329 3.324 -2.846 0.461 RESID 118 (M): -1.042 ----- 0.188 0.490 0.856 0.149 RESID 119 (T): -2.433 ----- -1.199 -0.791 -0.018 0.013 RESID 120 (H): 0.747 ----- ----- -0.284 -3.164 -0.557 RESID 121 (N): -0.920 ----- -0.974 -2.642 0.015 -0.301 RESID 123 (P): ----- ----- 1.528 0.414 -0.465 ----- RESID 124 (I): 0.863 ----- 1.521 1.520 -0.800 -0.436 RESID 125 (P): ----- ----- -0.284 0.254 -2.131 ----- RESID 126 (V): -2.064 ----- -0.524 -0.520 -0.710 0.878 RESID 127 (G): -2.343 ----- -0.806 -0.477 ----- -0.779 RESID 128 (E): -0.383 ----- 0.777 -1.161 -1.053 -0.082 RESID 129 (I): 1.432 ----- -1.164 -0.163 -0.541 0.059 RESID 130 (Y): -2.290 ----- 1.143 -4.678 -1.966 -0.479 RESID 131 (K): -2.658 ----- -0.891 0.240 -1.116 0.077 RESID 132 (R): -1.632 ----- 0.378 -0.191 -1.670 -0.340 RESID 133 (W): 3.670 ----- -0.525 -0.906 -0.124 0.287 RESID 134 (I): -0.372 ----- -0.073 -0.834 -0.577 0.434 RESID 135 (I): 1.531 ----- 0.360 0.362 -1.111 0.586 RESID 136 (L): 1.987 ----- 1.815 0.310 -1.106 -0.031 RESID 137 (G): 1.520 ----- -0.599 -0.060 ----- 0.098 RESID 138 (L): 0.761 ----- 0.240 -0.273 -0.534 1.051 RESID 139 (N): 0.268 ----- 0.347 -0.271 0.000 0.240 RESID 140 (K): -0.908 ----- -0.165 0.192 -0.794 -0.063 RESID 141 (I): 0.920 ----- -0.062 -0.488 -0.862 -0.112 RESID 142 (V): 0.139 ----- 1.099 -0.678 -0.854 0.241 RESID 143 (R): -1.135 ----- -0.086 -0.094 -1.098 -0.607 RESID 144 (M): -1.119 ----- 0.967 0.027 -1.690 0.016 RESID 145 (Y): 1.664 ----- 1.712 0.307 2.697 -0.053 RESID 146 (S): 0.898 ----- ----- -0.277 -1.463 -0.117 RESID 147 (P): ----- ----- 1.598 0.170 -1.326 ----- RESID 148 (T): 1.699 ----- 2.839 0.204 -0.783 0.237 RESID 149 (S): 0.912 ----- 2.084 -0.598 -0.736 -0.151 RESID 150 (I): 2.426 ----- 0.030 -0.726 -0.137 -0.099 RESID 151 (L): -0.522 ----- 0.105 -1.137 -1.351 -0.703 RESID 152 (D): 2.747 ----- 0.391 0.899 1.221 -0.549 RESID 153 (I): -0.743 ----- -1.472 -1.286 -1.201 -0.003 RESID 154 (R): -2.915 ----- 0.652 -0.499 -1.409 0.201 RESID 155 (Q): 2.323 ----- 1.774 -0.355 -2.858 0.040 RESID 156 (G): 4.202 ----- -1.556 1.591 ----- 1.268 RESID 157 (P): ----- ----- -0.450 0.557 -2.438 ----- RESID 158 (K): -1.202 ----- -0.241 -1.526 -1.797 0.541 RESID 159 (E): 4.467 ----- -0.230 -0.541 0.776 -0.636 RESID 160 (P): ----- ----- 0.485 -0.185 -0.576 ----- RESID 161 (F): 3.390 ----- -0.107 0.138 -1.309 0.230 RESID 162 (R): -1.400 ----- 0.122 0.150 -0.036 0.489 RESID 163 (D): -1.581 ----- 0.131 -0.209 -1.235 -0.861 RESID 164 (Y): 2.569 ----- -1.105 -2.487 -0.797 -0.070 RESID 165 (V): 1.446 ----- -0.225 -1.069 -0.328 0.178 RESID 166 (D): -1.472 ----- -0.021 -0.272 0.177 -0.373 RESID 167 (R): -0.664 ----- 0.531 -0.044 -0.492 -0.087 RESID 168 (F): 4.320 ----- 0.066 -0.073 -0.329 0.384 RESID 169 (Y): -3.215 ----- 1.529 0.712 -1.930 -0.253 RESID 170 (K): 1.486 ----- 0.393 0.050 -0.587 -0.173 RESID 171 (T): -0.077 ----- -0.309 -0.746 -1.018 -0.230 RESID 172 (L): 0.981 ----- -0.283 -0.642 -0.353 -0.134 RESID 173 (R): -2.746 ----- 0.065 -0.423 -0.633 -0.114 RESID 174 (A): 2.547 ----- 1.122 0.916 -1.220 0.183 RESID 175 (E): -0.352 ----- ----- 1.110 -1.358 0.470 RESID 176 (Q): ----- ----- 1.399 0.611 -0.083 ----- RESID 177 (A): -3.920 ----- 2.267 1.206 -2.329 -0.195 RESID 178 (S): -0.315 ----- -1.635 -0.552 -1.209 -0.195 RESID 179 (Q): -2.116 ----- ----- -2.159 -0.061 -0.520 RESID 182 (K): ----- ----- -1.515 ----- ----- ----- RESID 183 (N): 0.937 ----- -1.593 -2.553 -0.154 0.075 RESID 184 (A): 1.942 ----- -0.897 -1.810 -0.276 0.480 RESID 185 (A): 1.190 ----- -0.723 -2.477 -0.832 0.324 RESID 186 (T): 1.342 ----- -0.871 -2.088 -0.530 0.120 RESID 187 (E): 1.789 ----- 0.526 0.383 -1.852 0.480 RESID 188 (T): -0.407 ----- 0.782 1.030 -1.610 -0.506 RESID 189 (L): -1.451 ----- -0.629 -0.591 -0.177 -0.135 RESID 190 (L): 0.073 ----- 2.657 -0.457 -0.510 -0.108 RESID 191 (V): 2.220 ----- -1.564 0.108 -0.500 -0.095 RESID 192 (Q): -2.998 ----- 0.209 -0.099 -0.573 -0.686 RESID 193 (N): 0.362 ----- 0.878 -0.752 -2.090 -0.530 RESID 194 (A): 2.264 ----- -1.281 -0.680 -1.703 -0.279 RESID 195 (N): 0.058 ----- -2.314 -0.917 -2.357 0.657 RESID 196 (P): ----- ----- 0.687 -0.071 -0.577 ----- RESID 197 (D): -0.629 ----- 0.927 0.461 -0.413 -0.872 RESID 198 (C): -2.736 ----- 0.246 2.166 -0.493 -0.548 RESID 199 (K): 1.091 ----- -0.527 0.775 -0.851 0.897 RESID 200 (T): -1.602 ----- -0.140 -0.264 -0.309 -0.052 RESID 201 (I): 1.921 ----- 0.167 -0.186 -0.606 -0.385 RESID 202 (L): -1.203 ----- 1.607 -0.615 -0.453 -0.087 RESID 203 (K): 0.029 ----- 1.387 0.975 -1.453 -0.047 RESID 204 (A): -0.473 ----- 1.224 1.199 -1.733 -0.334 RESID 205 (L): -1.437 ----- 0.660 1.832 -1.341 0.136 RESID 206 (G): -2.510 ----- -3.264 -0.222 ----- -1.060 RESID 207 (P): ----- ----- 0.498 -0.924 -1.161 ----- RESID 208 (G): 3.204 ----- 0.589 0.756 ----- 0.577 RESID 209 (A): -1.080 ----- -0.361 -0.448 -0.670 -0.625 RESID 210 (T): -1.870 ----- -0.426 -0.584 0.299 0.405 RESID 211 (L): -0.583 ----- 0.001 -0.872 -1.591 0.056 RESID 212 (E): -1.254 ----- 0.853 0.179 -1.030 -0.226 RESID 213 (E): 0.840 ----- 1.304 -0.231 -0.791 0.129 RESID 214 (M): 1.357 ----- -1.004 0.093 -0.467 0.008 RESID 215 (M): -2.085 ----- 1.538 0.501 -0.240 0.269 RESID 216 (T): 1.814 ----- -0.517 -0.702 -0.565 0.228 RESID 217 (A): -1.433 ----- 0.975 -0.005 -0.555 -0.328 RESID 218 (C): -4.960 ----- 1.659 1.485 -0.491 -0.367 RESID 219 (Q): 1.009 ----- 0.170 0.583 -1.243 0.045 RESID 220 (G): -3.270 ----- 0.718 -0.468 ----- -0.102 DATA CS_STAT_INFO N RMS: 2.432 ppm Count: 196 Average Difference: 0.067 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 206 Average Difference: -0.090 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 214 Average Difference: 0.324 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.275 ppm Count: 196 Average Difference: 0.932 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 196 Average Difference: 0.009 +/- 0.442 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.196 4.595 RESID 2 (I): C 175.063 175.063 174.695 0.368 RESID 2 (I): CA 60.065 60.065 59.828 0.237 RESID 2 (I): CB 36.867 36.867 41.166 -4.299 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.594 -0.240 RESID 3 (V): C 173.617 173.617 173.991 -0.374 RESID 3 (V): CA 58.823 58.823 60.628 -1.805 RESID 3 (V): CB 34.329 34.329 36.571 -2.241 RESID 3 (V): H 8.860 8.860 9.045 -0.185 RESID 4 (Q): N 122.481 122.481 121.509 0.972 RESID 4 (Q): C 176.888 176.888 175.467 1.421 RESID 4 (Q): CA 54.550 54.550 54.173 0.377 RESID 4 (Q): CB 29.830 29.830 30.153 -0.323 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.321 3.626 RESID 5 (N): C 177.119 177.119 177.075 0.044 RESID 5 (N): CA 50.735 50.735 53.419 -2.684 RESID 5 (N): CB 38.044 38.044 39.017 -0.973 RESID 5 (N): H 8.826 8.826 8.863 -0.037 RESID 6 (L): N 119.183 119.183 122.629 -3.446 RESID 6 (L): C 178.117 178.117 176.644 1.473 RESID 6 (L): CA 56.988 56.988 57.217 -0.229 RESID 6 (L): CB 40.486 40.486 42.004 -1.518 RESID 6 (L): H 8.105 8.105 8.579 -0.474 RESID 7 (Q): N 116.388 116.388 117.923 -1.535 RESID 7 (Q): C 176.227 176.227 176.378 -0.151 RESID 7 (Q): CA 55.791 55.791 55.305 0.486 RESID 7 (Q): CB 27.704 27.704 27.805 -0.101 RESID 7 (Q): H 7.501 7.501 7.934 -0.433 RESID 8 (G): N 108.183 108.183 107.299 0.884 RESID 8 (G): C 174.173 174.173 174.078 0.095 RESID 8 (G): CA 45.064 45.064 45.085 -0.021 RESID 8 (G): H 8.026 8.026 7.570 0.456 RESID 9 (Q): N 120.487 120.487 119.474 1.013 RESID 9 (Q): C 175.131 175.131 175.606 -0.475 RESID 9 (Q): CA 53.886 53.886 55.001 -1.115 RESID 9 (Q): CB 28.735 28.735 29.252 -0.517 RESID 9 (Q): H 7.851 7.851 8.111 -0.260 RESID 10 (M): N 121.210 121.210 122.646 -1.436 RESID 10 (M): C 175.932 175.932 176.551 -0.619 RESID 10 (M): CA 53.785 53.785 54.109 -0.324 RESID 10 (M): CB 30.347 30.347 31.183 -0.836 RESID 10 (M): H 8.400 8.400 8.589 -0.189 RESID 11 (V): N 120.416 120.416 116.952 3.464 RESID 11 (V): C 174.205 174.205 174.214 -0.009 RESID 11 (V): CA 59.235 59.235 58.254 0.981 RESID 11 (V): CB 34.596 34.596 34.768 -0.172 RESID 11 (V): H 9.040 9.040 9.011 0.029 RESID 12 (H): N 121.909 121.909 119.147 2.762 RESID 12 (H): CA 56.870 56.870 54.152 2.718 RESID 12 (H): CB 31.668 31.668 30.269 1.399 RESID 12 (H): H 8.642 8.642 8.027 0.615 RESID 13 (Q): N 126.082 126.082 123.937 2.145 RESID 13 (Q): C 173.720 173.720 174.651 -0.931 RESID 13 (Q): CA 53.626 53.626 54.194 -0.568 RESID 13 (Q): CB 31.475 31.475 30.322 1.153 RESID 13 (Q): H 7.896 7.896 8.202 -0.306 RESID 14 (A): N 125.781 125.781 127.585 -1.804 RESID 14 (A): C 178.131 178.131 177.616 0.515 RESID 14 (A): CA 51.739 51.739 52.280 -0.541 RESID 14 (A): CB 18.009 18.009 19.650 -1.641 RESID 14 (A): H 8.247 8.247 8.505 -0.258 RESID 15 (I): N 121.877 121.877 121.293 0.584 RESID 15 (I): C 174.650 174.650 175.554 -0.904 RESID 15 (I): CA 61.603 61.603 61.701 -0.098 RESID 15 (I): CB 37.613 37.613 38.912 -1.299 RESID 15 (I): H 8.202 8.202 8.509 -0.307 RESID 16 (S): N 123.697 123.697 124.757 -1.060 RESID 16 (S): C 174.298 174.298 174.050 0.248 RESID 16 (S): CA 55.836 55.836 56.936 -1.100 RESID 16 (S): CB 63.057 63.057 62.885 0.173 RESID 16 (S): H 8.384 8.384 8.548 -0.164 RESID 17 (P): C 178.827 178.827 178.213 0.614 RESID 17 (P): CA 64.869 64.869 65.311 -0.442 RESID 17 (P): CB 31.142 31.142 31.931 -0.789 RESID 18 (R): N 116.504 116.504 116.916 -0.412 RESID 18 (R): C 179.351 179.351 178.732 0.619 RESID 18 (R): CA 58.833 58.833 58.985 -0.152 RESID 18 (R): CB 28.926 28.926 29.029 -0.103 RESID 18 (R): H 7.897 7.897 8.673 -0.776 RESID 19 (T): N 119.908 119.908 118.342 1.566 RESID 19 (T): C 175.817 175.817 176.478 -0.661 RESID 19 (T): CA 65.762 65.762 66.857 -1.095 RESID 19 (T): CB 67.762 67.762 68.415 -0.652 RESID 19 (T): H 7.618 7.618 7.321 0.297 RESID 20 (L): N 121.346 121.346 123.214 -1.868 RESID 20 (L): C 178.591 178.591 178.412 0.179 RESID 20 (L): CA 57.830 57.830 58.304 -0.474 RESID 20 (L): CB 40.426 40.426 41.819 -1.393 RESID 20 (L): H 7.956 7.956 8.510 -0.554 RESID 21 (N): N 116.331 116.331 117.606 -1.275 RESID 21 (N): C 177.526 177.526 177.666 -0.140 RESID 21 (N): CA 55.679 55.679 56.026 -0.347 RESID 21 (N): CB 37.657 37.657 38.214 -0.557 RESID 21 (N): H 8.517 8.517 8.347 0.171 RESID 22 (A): N 122.526 122.526 123.427 -0.901 RESID 22 (A): CA 54.428 54.428 55.202 -0.774 RESID 22 (A): CB 17.409 17.409 18.134 -0.725 RESID 22 (A): H 7.702 7.702 7.954 -0.252 RESID 23 (W): C 175.906 175.906 177.986 -2.080 RESID 23 (W): CA 58.122 58.122 59.962 -1.840 RESID 23 (W): CB 29.341 29.341 29.995 -0.654 RESID 24 (V): N 118.480 118.480 119.951 -1.471 RESID 24 (V): C 178.306 178.306 177.532 0.774 RESID 24 (V): CA 66.097 66.097 64.701 1.396 RESID 24 (V): CB 30.675 30.675 31.289 -0.614 RESID 24 (V): H 8.221 8.221 8.174 0.047 RESID 25 (K): N 118.035 118.035 120.685 -2.650 RESID 25 (K): C 178.704 178.704 178.695 0.009 RESID 25 (K): CA 58.386 58.386 59.321 -0.935 RESID 25 (K): CB 30.792 30.792 32.361 -1.569 RESID 25 (K): H 7.698 7.698 7.572 0.126 RESID 26 (V): C 177.469 177.469 178.042 -0.573 RESID 26 (V): CA 65.601 65.601 66.721 -1.119 RESID 27 (V): N 120.533 120.533 119.153 1.380 RESID 27 (V): C 179.017 179.017 178.100 0.917 RESID 27 (V): CA 65.302 65.302 66.136 -0.834 RESID 27 (V): CB 29.846 29.846 30.720 -0.874 RESID 27 (V): H 7.246 7.246 7.417 -0.171 RESID 28 (E): N 119.999 119.999 118.760 1.239 RESID 28 (E): C 178.548 178.548 179.335 -0.787 RESID 28 (E): CA 58.829 58.829 59.223 -0.394 RESID 28 (E): CB 28.996 28.996 29.453 -0.457 RESID 28 (E): H 8.163 8.163 7.561 0.602 RESID 29 (E): N 116.358 116.358 118.730 -2.372 RESID 29 (E): C 178.425 178.425 178.549 -0.124 RESID 29 (E): CA 58.042 58.042 57.999 0.043 RESID 29 (E): CB 29.953 29.953 30.163 -0.210 RESID 29 (E): H 8.002 8.002 8.042 -0.040 RESID 30 (K): N 115.943 115.943 120.066 -4.123 RESID 30 (K): C 176.723 176.723 176.014 0.709 RESID 30 (K): CA 54.979 54.979 53.868 1.111 RESID 30 (K): CB 31.428 31.428 30.200 1.228 RESID 30 (K): H 8.310 8.310 8.288 0.022 RESID 31 (A): N 123.665 123.665 123.378 0.287 RESID 31 (A): C 174.015 174.015 176.679 -2.664 RESID 31 (A): CA 52.642 52.642 54.460 -1.818 RESID 31 (A): CB 16.588 16.588 18.544 -1.956 RESID 31 (A): H 7.781 7.781 7.290 0.491 RESID 32 (F): N 113.862 113.862 116.826 -2.964 RESID 32 (F): C 174.661 174.661 174.257 0.404 RESID 32 (F): CA 57.609 57.609 55.865 1.744 RESID 32 (F): CB 36.578 36.578 37.941 -1.363 RESID 32 (F): H 7.179 7.179 8.079 -0.900 RESID 33 (S): N 114.864 114.864 117.086 -2.222 RESID 33 (S): C 173.330 173.330 174.417 -1.087 RESID 33 (S): CA 56.575 56.575 55.997 0.578 RESID 33 (S): CB 62.710 62.710 64.157 -1.447 RESID 33 (S): H 7.105 7.105 7.452 -0.347 RESID 34 (P): C 178.587 178.587 177.997 0.590 RESID 34 (P): CA 65.758 65.758 65.117 0.641 RESID 34 (P): CB 30.853 30.853 31.659 -0.806 RESID 35 (E): N 116.240 116.240 117.687 -1.447 RESID 35 (E): C 177.344 177.344 178.646 -1.302 RESID 35 (E): CA 58.325 58.325 58.696 -0.370 RESID 35 (E): CB 28.896 28.896 28.933 -0.037 RESID 35 (E): H 8.506 8.506 7.789 0.717 RESID 36 (V): N 117.206 117.206 119.883 -2.677 RESID 36 (V): C 176.812 176.812 177.712 -0.900 RESID 36 (V): CA 64.643 64.643 66.087 -1.444 RESID 36 (V): CB 30.708 30.708 31.669 -0.961 RESID 36 (V): H 8.179 8.179 7.916 0.263 RESID 37 (I): N 119.576 119.576 120.419 -0.843 RESID 37 (I): C 175.364 175.364 174.936 0.428 RESID 37 (I): CA 67.294 67.294 67.102 0.192 RESID 37 (I): CB 34.031 34.031 35.533 -1.502 RESID 37 (I): H 7.438 7.438 7.495 -0.057 RESID 38 (P): C 180.208 180.208 179.043 1.165 RESID 38 (P): CA 64.991 64.991 65.946 -0.955 RESID 38 (P): CB 29.647 29.647 31.583 -1.936 RESID 39 (M): N 116.413 116.413 116.564 -0.151 RESID 39 (M): C 177.328 177.328 178.341 -1.013 RESID 39 (M): CA 57.774 57.774 57.358 0.416 RESID 39 (M): CB 31.107 31.107 31.572 -0.465 RESID 39 (M): H 7.024 7.024 7.522 -0.498 RESID 40 (F): N 120.989 120.989 121.043 -0.054 RESID 40 (F): C 178.739 178.739 177.075 1.664 RESID 40 (F): CA 61.458 61.458 61.635 -0.177 RESID 40 (F): CB 37.571 37.571 38.749 -1.178 RESID 40 (F): H 8.736 8.736 8.935 -0.199 RESID 41 (S): N 114.834 114.834 115.560 -0.726 RESID 41 (S): C 175.784 175.784 176.233 -0.449 RESID 41 (S): CA 61.979 61.979 61.281 0.699 RESID 41 (S): H 8.329 8.329 8.088 0.241 RESID 42 (A): N 122.458 122.458 124.051 -1.593 RESID 42 (A): C 180.324 180.324 180.082 0.242 RESID 42 (A): CA 54.372 54.372 54.545 -0.173 RESID 42 (A): CB 17.418 17.418 18.814 -1.395 RESID 42 (A): H 7.710 7.710 7.499 0.211 RESID 44 (S): N 109.668 109.668 110.509 -0.841 RESID 44 (S): C 174.789 174.789 173.448 1.341 RESID 44 (S): CA 57.032 57.032 57.832 -0.800 RESID 44 (S): CB 62.801 62.801 62.940 -0.139 RESID 44 (S): H 7.079 7.079 7.329 -0.250 RESID 45 (E): N 125.622 125.622 122.633 2.989 RESID 45 (E): C 178.227 178.227 177.658 0.569 RESID 45 (E): CA 57.752 57.752 57.766 -0.014 RESID 45 (E): CB 28.288 28.288 29.613 -1.325 RESID 45 (E): H 7.015 7.015 7.137 -0.122 RESID 46 (G): N 115.828 115.828 112.258 3.570 RESID 46 (G): C 174.318 174.318 173.765 0.553 RESID 46 (G): CA 45.438 45.438 45.285 0.153 RESID 46 (G): H 9.212 9.212 8.569 0.643 RESID 47 (A): N 120.284 120.284 124.595 -4.311 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 51.986 0.714 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.444 -0.028 RESID 48 (T): N 109.449 109.449 115.814 -6.365 RESID 48 (T): C 174.625 174.625 174.512 0.113 RESID 48 (T): CA 59.499 59.499 59.642 -0.143 RESID 48 (T): CB 68.913 68.913 68.658 0.255 RESID 48 (T): H 8.718 8.718 8.057 0.661 RESID 49 (P): C 176.943 176.943 178.487 -1.544 RESID 49 (P): CA 66.751 66.751 66.226 0.525 RESID 49 (P): CB 29.736 29.736 31.568 -1.832 RESID 50 (Q): N 116.424 116.424 117.372 -0.948 RESID 50 (Q): C 178.919 178.919 177.800 1.119 RESID 50 (Q): CA 59.693 59.693 59.000 0.693 RESID 50 (Q): CB 28.084 28.084 28.030 0.054 RESID 50 (Q): H 8.342 8.342 8.351 -0.009 RESID 51 (D): N 120.826 120.826 120.565 0.261 RESID 51 (D): C 178.224 178.224 179.057 -0.833 RESID 51 (D): CA 57.228 57.228 57.275 -0.047 RESID 51 (D): CB 40.617 40.617 40.410 0.207 RESID 51 (D): H 7.919 7.919 7.631 0.288 RESID 52 (L): N 120.317 120.317 119.703 0.614 RESID 52 (L): C 178.982 178.982 178.838 0.144 RESID 52 (L): CA 57.690 57.690 58.084 -0.394 RESID 52 (L): CB 39.442 39.442 41.690 -2.248 RESID 52 (L): H 8.039 8.039 8.298 -0.259 RESID 53 (N): N 118.163 118.163 117.420 0.743 RESID 53 (N): C 178.149 178.149 177.421 0.728 RESID 53 (N): CA 56.040 56.040 56.622 -0.582 RESID 53 (N): CB 36.716 36.716 38.904 -2.188 RESID 53 (N): H 8.595 8.595 8.396 0.199 RESID 54 (T): N 120.183 120.183 118.097 2.086 RESID 54 (T): C 177.093 177.093 176.554 0.539 RESID 54 (T): CA 66.747 66.747 66.849 -0.102 RESID 54 (T): CB 67.605 67.605 68.637 -1.032 RESID 54 (T): H 8.362 8.362 8.064 0.298 RESID 55 (M): N 120.374 120.374 119.378 0.996 RESID 55 (M): C 179.477 179.477 178.868 0.609 RESID 55 (M): CA 59.922 59.922 57.533 2.389 RESID 55 (M): CB 32.091 32.091 31.645 0.446 RESID 55 (M): H 7.905 7.905 7.887 0.018 RESID 56 (L): N 121.034 121.034 119.849 1.185 RESID 56 (L): C 178.977 178.977 179.589 -0.612 RESID 56 (L): CA 57.690 57.690 57.451 0.239 RESID 56 (L): CB 40.223 40.223 41.413 -1.190 RESID 56 (L): H 8.525 8.525 8.034 0.491 RESID 57 (N): N 116.447 116.447 117.749 -1.302 RESID 57 (N): C 177.102 177.102 177.870 -0.768 RESID 57 (N): CA 54.773 54.773 55.959 -1.185 RESID 57 (N): CB 37.490 37.490 38.353 -0.863 RESID 57 (N): H 8.375 8.375 8.607 -0.232 RESID 58 (T): N 111.724 111.724 115.421 -3.697 RESID 58 (T): C 174.958 174.958 175.775 -0.817 RESID 58 (T): CA 63.653 63.653 65.770 -2.117 RESID 58 (T): CB 68.986 68.986 69.289 -0.303 RESID 58 (T): H 7.483 7.483 7.777 -0.294 RESID 59 (V): N 120.153 120.153 115.307 4.846 RESID 59 (V): C 175.994 175.994 176.543 -0.549 RESID 59 (V): CA 62.564 62.564 60.486 2.079 RESID 59 (V): CB 30.523 30.523 30.977 -0.454 RESID 59 (V): H 7.307 7.307 7.602 -0.295 RESID 60 (G): N 113.309 113.309 111.023 2.286 RESID 60 (G): C 174.472 174.472 175.214 -0.742 RESID 60 (G): CA 44.892 44.892 47.283 -2.392 RESID 60 (G): H 8.197 8.197 7.488 0.709 RESID 61 (G): N 108.981 108.981 107.936 1.045 RESID 61 (G): C 173.931 173.931 175.341 -1.410 RESID 61 (G): CA 44.938 44.938 45.851 -0.913 RESID 61 (G): H 8.205 8.205 8.259 -0.054 RESID 62 (H): N 119.423 119.423 123.210 -3.787 RESID 62 (H): CA 55.375 55.375 55.617 -0.242 RESID 62 (H): CB 28.338 28.338 27.909 0.429 RESID 62 (H): H 8.249 8.249 7.611 0.638 RESID 63 (Q): N 120.112 120.112 124.488 -4.376 RESID 63 (Q): C 178.619 178.619 176.933 1.686 RESID 63 (Q): CA 60.016 60.016 59.317 0.699 RESID 63 (Q): CB 27.470 27.470 28.655 -1.185 RESID 63 (Q): H 8.312 8.312 7.981 0.331 RESID 64 (A): N 122.070 122.070 123.584 -1.514 RESID 64 (A): C 180.645 180.645 179.065 1.580 RESID 64 (A): CA 54.363 54.363 54.561 -0.198 RESID 64 (A): CB 16.830 16.830 17.956 -1.125 RESID 64 (A): H 8.646 8.646 8.480 0.166 RESID 65 (A): N 122.101 122.101 120.522 1.579 RESID 65 (A): C 179.165 179.165 178.926 0.239 RESID 65 (A): CA 54.323 54.323 54.783 -0.460 RESID 65 (A): CB 17.403 17.403 18.383 -0.980 RESID 65 (A): H 7.938 7.938 8.015 -0.077 RESID 66 (M): N 115.922 115.922 118.975 -3.053 RESID 66 (M): C 179.437 179.437 178.065 1.372 RESID 66 (M): CA 56.210 56.210 59.026 -2.816 RESID 66 (M): CB 29.680 29.680 32.595 -2.915 RESID 66 (M): H 8.328 8.328 8.514 -0.186 RESID 67 (Q): N 120.598 120.598 119.614 0.984 RESID 67 (Q): C 178.374 178.374 178.449 -0.075 RESID 67 (Q): CA 58.420 58.420 59.165 -0.745 RESID 67 (Q): CB 26.882 26.882 28.673 -1.791 RESID 67 (Q): H 8.174 8.174 8.154 0.020 RESID 68 (M): N 119.693 119.693 118.257 1.436 RESID 68 (M): C 179.669 179.669 179.087 0.582 RESID 68 (M): CA 58.406 58.406 57.492 0.914 RESID 68 (M): CB 31.717 31.717 31.988 -0.272 RESID 68 (M): H 7.557 7.557 7.739 -0.182 RESID 69 (L): N 123.248 123.248 120.029 3.219 RESID 69 (L): C 178.454 178.454 178.937 -0.483 RESID 69 (L): CA 58.521 58.521 58.021 0.500 RESID 69 (L): CB 40.712 40.712 41.155 -0.443 RESID 69 (L): H 8.287 8.287 8.486 -0.199 RESID 70 (K): N 119.528 119.528 120.424 -0.896 RESID 70 (K): C 178.891 178.891 178.700 0.191 RESID 70 (K): CA 59.369 59.369 60.352 -0.983 RESID 70 (K): CB 30.800 30.800 32.321 -1.521 RESID 70 (K): H 8.306 8.306 8.399 -0.093 RESID 71 (E): N 119.059 119.059 117.991 1.068 RESID 71 (E): C 179.464 179.464 179.341 0.123 RESID 71 (E): CA 59.103 59.103 59.397 -0.294 RESID 71 (E): CB 28.395 28.395 29.548 -1.153 RESID 71 (E): H 8.163 8.163 7.968 0.196 RESID 72 (T): N 117.976 117.976 117.101 0.875 RESID 72 (T): C 175.916 175.916 176.285 -0.369 RESID 72 (T): CA 66.907 66.907 66.987 -0.080 RESID 72 (T): CB 68.163 68.163 68.476 -0.313 RESID 72 (T): H 7.794 7.794 7.746 0.048 RESID 73 (I): N 122.293 122.293 121.569 0.724 RESID 73 (I): C 176.844 176.844 177.514 -0.670 RESID 73 (I): CA 65.347 65.347 65.061 0.286 RESID 73 (I): CB 37.020 37.020 37.884 -0.864 RESID 73 (I): H 8.260 8.260 8.549 -0.289 RESID 74 (N): N 116.956 116.956 117.734 -0.778 RESID 74 (N): C 178.642 178.642 177.615 1.027 RESID 74 (N): CA 55.588 55.588 56.377 -0.789 RESID 74 (N): CB 37.023 37.023 38.322 -1.298 RESID 74 (N): H 8.165 8.165 8.504 -0.339 RESID 75 (E): N 122.128 122.128 120.181 1.947 RESID 75 (E): C 179.549 179.549 178.911 0.638 RESID 75 (E): CA 58.896 58.896 59.210 -0.314 RESID 75 (E): CB 28.408 28.408 29.326 -0.918 RESID 75 (E): H 7.915 7.915 7.868 0.047 RESID 76 (E): N 120.857 120.857 119.306 1.551 RESID 76 (E): C 179.419 179.419 178.542 0.877 RESID 76 (E): CA 57.647 57.647 58.387 -0.740 RESID 76 (E): CB 26.078 26.078 28.400 -2.322 RESID 76 (E): H 8.090 8.090 8.122 -0.032 RESID 77 (A): N 124.318 124.318 121.280 3.038 RESID 77 (A): C 178.886 178.886 179.569 -0.683 RESID 77 (A): CA 54.437 54.437 54.862 -0.425 RESID 77 (A): CB 16.640 16.640 17.979 -1.339 RESID 77 (A): H 8.246 8.246 7.929 0.317 RESID 78 (A): N 119.667 119.667 120.527 -0.860 RESID 78 (A): C 181.374 181.374 179.260 2.114 RESID 78 (A): CA 54.261 54.261 55.113 -0.852 RESID 78 (A): CB 16.777 16.777 18.219 -1.442 RESID 78 (A): H 7.439 7.439 7.691 -0.252 RESID 79 (E): N 121.472 121.472 119.721 1.751 RESID 79 (E): C 178.435 178.435 178.302 0.133 RESID 79 (E): CA 58.099 58.099 58.842 -0.743 RESID 79 (E): CB 28.086 28.086 29.791 -1.705 RESID 79 (E): H 7.696 7.696 7.594 0.102 RESID 80 (W): N 121.572 121.572 121.924 -0.352 RESID 80 (W): C 179.617 179.617 178.114 1.503 RESID 80 (W): CA 61.361 61.361 60.568 0.793 RESID 80 (W): CB 28.839 28.839 29.636 -0.797 RESID 80 (W): H 8.413 8.413 8.686 -0.273 RESID 81 (D): N 120.002 120.002 118.875 1.127 RESID 81 (D): C 178.558 178.558 178.398 0.160 RESID 81 (D): CA 57.136 57.136 56.855 0.281 RESID 81 (D): CB 38.951 38.951 40.438 -1.487 RESID 81 (D): H 8.161 8.161 8.125 0.036 RESID 82 (R): N 121.010 121.010 118.522 2.488 RESID 82 (R): C 178.218 178.218 178.518 -0.300 RESID 82 (R): CA 58.773 58.773 58.603 0.169 RESID 82 (R): CB 29.605 29.605 30.272 -0.667 RESID 82 (R): H 7.766 7.766 7.399 0.367 RESID 83 (L): N 117.107 117.107 117.362 -0.255 RESID 83 (L): C 176.303 176.303 176.803 -0.500 RESID 83 (L): CA 54.728 54.728 56.462 -1.734 RESID 83 (L): CB 41.570 41.570 42.495 -0.925 RESID 83 (L): H 7.525 7.525 7.747 -0.222 RESID 84 (H): N 117.358 117.358 115.495 1.863 RESID 84 (H): CA 52.667 52.667 52.664 0.003 RESID 84 (H): CB 26.492 26.492 28.685 -2.193 RESID 84 (H): H 7.603 7.603 7.865 -0.262 RESID 85 (P): C 177.121 177.121 176.645 0.476 RESID 85 (P): CA 62.693 62.693 62.494 0.199 RESID 85 (P): CB 30.970 30.970 32.298 -1.328 RESID 86 (V): N 121.059 121.059 123.280 -2.221 RESID 86 (V): C 176.303 176.303 175.532 0.771 RESID 86 (V): CA 61.702 61.702 63.204 -1.502 RESID 86 (V): CB 31.957 31.957 32.285 -0.328 RESID 86 (V): H 8.126 8.126 8.281 -0.155 RESID 87 (H): N 125.415 125.415 125.827 -0.412 RESID 87 (H): CA 55.425 55.425 55.103 0.322 RESID 87 (H): CB 29.192 29.192 30.657 -1.465 RESID 87 (H): H 8.746 8.746 8.519 0.227 RESID 88 (A): N 127.648 127.648 128.433 -0.785 RESID 88 (A): C 177.480 177.480 177.885 -0.405 RESID 88 (A): CA 51.855 51.855 52.561 -0.706 RESID 88 (A): CB 18.400 18.400 19.515 -1.115 RESID 88 (A): H 8.377 8.377 8.445 -0.068 RESID 89 (G): N 109.302 109.302 109.299 0.003 RESID 89 (G): C 171.236 171.236 172.946 -1.710 RESID 89 (G): CA 43.948 43.948 44.030 -0.082 RESID 89 (G): H 7.929 7.929 8.248 -0.319 RESID 90 (P): C 176.953 176.953 176.357 0.596 RESID 90 (P): CA 62.511 62.511 62.455 0.056 RESID 90 (P): CB 31.228 31.228 32.428 -1.200 RESID 91 (I): N 122.181 122.181 122.094 0.087 RESID 91 (I): C 175.776 175.776 176.107 -0.331 RESID 91 (I): CA 59.711 59.711 59.750 -0.039 RESID 91 (I): CB 37.679 37.679 37.867 -0.188 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.559 0.187 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.914 -0.860 RESID 92 (A): CB 17.059 17.059 18.510 -1.451 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.169 0.996 RESID 93 (P): CA 63.580 63.580 64.475 -0.895 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.719 8.556 RESID 94 (G): C 174.269 174.269 173.885 0.384 RESID 94 (G): CA 44.895 44.895 44.943 -0.048 RESID 94 (G): H 8.610 8.610 8.149 0.461 RESID 95 (Q): N 120.052 120.052 118.498 1.554 RESID 95 (Q): C 175.195 175.195 175.159 0.036 RESID 95 (Q): CA 54.175 54.175 54.165 0.010 RESID 95 (Q): CB 28.925 28.925 31.168 -2.243 RESID 95 (Q): H 7.785 7.785 7.897 -0.112 RESID 96 (M): N 121.572 121.572 120.487 1.085 RESID 96 (M): C 176.072 176.072 175.422 0.650 RESID 96 (M): CA 54.297 54.297 53.935 0.362 RESID 96 (M): CB 33.491 33.491 34.959 -1.468 RESID 96 (M): H 8.414 8.414 8.377 0.037 RESID 97 (R): N 123.907 123.907 126.221 -2.314 RESID 97 (R): C 174.875 174.875 175.518 -0.643 RESID 97 (R): CA 54.851 54.851 56.440 -1.589 RESID 97 (R): CB 29.102 29.102 30.809 -1.707 RESID 97 (R): H 8.664 8.664 8.476 0.188 RESID 98 (E): N 123.482 123.482 124.176 -0.694 RESID 98 (E): C 174.698 174.698 175.778 -1.080 RESID 98 (E): CA 53.830 53.830 55.271 -1.441 RESID 98 (E): CB 28.870 28.870 29.828 -0.958 RESID 98 (E): H 8.642 8.642 8.847 -0.205 RESID 99 (P): C 177.311 177.311 176.075 1.236 RESID 99 (P): CA 62.255 62.255 62.008 0.247 RESID 100 (R): N 122.208 122.208 121.536 0.672 RESID 100 (R): C 178.541 178.541 178.255 0.286 RESID 100 (R): CA 52.801 52.801 54.901 -2.100 RESID 100 (R): CB 29.642 29.642 32.645 -3.003 RESID 100 (R): H 9.697 9.697 8.635 1.062 RESID 101 (G): N 117.170 117.170 108.708 8.462 RESID 101 (G): C 176.082 176.082 176.055 0.027 RESID 101 (G): CA 48.020 48.020 47.517 0.504 RESID 101 (G): H 11.573 11.573 9.277 2.296 RESID 102 (S): N 115.094 115.094 115.586 -0.492 RESID 102 (S): C 176.937 176.937 175.909 1.028 RESID 102 (S): CA 60.434 60.434 61.266 -0.832 RESID 102 (S): CB 61.273 61.273 62.205 -0.932 RESID 102 (S): H 9.196 9.196 8.421 0.775 RESID 103 (D): N 123.328 123.328 123.748 -0.420 RESID 103 (D): C 179.792 179.792 178.109 1.683 RESID 103 (D): CA 56.436 56.436 57.103 -0.667 RESID 103 (D): CB 40.620 40.620 40.382 0.238 RESID 103 (D): H 7.310 7.310 7.342 -0.032 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.511 -3.791 RESID 104 (I): CA 65.307 65.307 64.004 1.303 RESID 104 (I): CB 35.733 35.733 37.430 -1.697 RESID 104 (I): H 7.372 7.372 7.447 -0.075 RESID 105 (A): N 112.554 112.554 118.237 -5.683 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.624 -1.524 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.542 -0.638 RESID 106 (G): N 102.538 102.538 106.754 -4.216 RESID 106 (G): C 173.806 173.806 175.458 -1.652 RESID 106 (G): CA 44.927 44.927 45.834 -0.907 RESID 106 (G): H 6.898 6.898 7.344 -0.446 RESID 107 (T): N 113.544 113.544 115.411 -1.867 RESID 107 (T): C 177.016 177.016 175.826 1.190 RESID 107 (T): CA 63.516 63.516 65.194 -1.678 RESID 107 (T): CB 68.163 68.163 68.883 -0.720 RESID 107 (T): H 8.163 8.163 7.835 0.328 RESID 108 (T): N 106.573 106.573 111.853 -5.280 RESID 108 (T): C 173.268 173.268 174.100 -0.832 RESID 108 (T): CA 60.605 60.605 61.600 -0.995 RESID 108 (T): CB 68.841 68.841 69.848 -1.007 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.185 -4.649 RESID 109 (S): C 174.094 174.094 173.485 0.609 RESID 109 (S): CA 53.701 53.701 56.753 -3.052 RESID 109 (S): CB 65.895 65.895 65.138 0.757 RESID 109 (S): H 7.060 7.060 7.788 -0.728 RESID 110 (T): N 113.004 113.004 114.721 -1.717 RESID 110 (T): C 175.876 175.876 175.534 0.342 RESID 110 (T): CA 59.162 59.162 60.670 -1.508 RESID 110 (T): CB 70.769 70.769 70.241 0.528 RESID 110 (T): H 8.787 8.787 8.575 0.212 RESID 111 (L): N 122.967 122.967 122.880 0.087 RESID 111 (L): C 178.174 178.174 178.145 0.029 RESID 111 (L): CA 56.860 56.860 58.232 -1.372 RESID 111 (L): CB 39.984 39.984 41.174 -1.190 RESID 111 (L): H 8.741 8.741 8.503 0.238 RESID 112 (Q): N 116.024 116.024 116.587 -0.563 RESID 112 (Q): C 179.694 179.694 178.784 0.910 RESID 112 (Q): CA 59.104 59.104 59.185 -0.081 RESID 112 (Q): CB 26.831 26.831 27.743 -0.912 RESID 112 (Q): H 8.081 8.081 8.718 -0.637 RESID 113 (E): N 121.141 121.141 119.714 1.427 RESID 113 (E): C 177.759 177.759 179.037 -1.278 RESID 113 (E): CA 58.358 58.358 59.317 -0.959 RESID 113 (E): CB 28.283 28.283 29.057 -0.774 RESID 113 (E): H 7.593 7.593 7.648 -0.055 RESID 114 (Q): N 118.198 118.198 119.385 -1.187 RESID 114 (Q): C 178.242 178.242 178.643 -0.401 RESID 114 (Q): CA 59.583 59.583 59.458 0.125 RESID 114 (Q): CB 26.944 26.944 28.955 -2.011 RESID 114 (Q): H 7.933 7.933 8.165 -0.232 RESID 115 (I): N 118.448 118.448 120.040 -1.592 RESID 115 (I): C 179.560 179.560 178.170 1.390 RESID 115 (I): CA 65.155 65.155 64.965 0.190 RESID 115 (I): CB 37.279 37.279 37.737 -0.458 RESID 115 (I): H 8.568 8.568 8.653 -0.085 RESID 116 (G): N 111.302 111.302 108.232 3.070 RESID 116 (G): C 176.050 176.050 175.594 0.456 RESID 116 (G): CA 46.771 46.771 46.825 -0.054 RESID 116 (G): H 8.091 8.091 8.125 -0.034 RESID 117 (W): N 121.876 121.876 121.030 0.846 RESID 117 (W): C 178.942 178.942 178.206 0.736 RESID 117 (W): CA 61.621 61.621 58.715 2.906 RESID 117 (W): CB 26.857 26.857 29.505 -2.648 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.072 -1.544 RESID 118 (M): C 177.384 177.384 177.450 -0.066 RESID 118 (M): CA 59.275 59.275 57.708 1.567 RESID 118 (M): CB 33.959 33.959 32.358 1.601 RESID 118 (M): H 8.442 8.442 8.294 0.148 RESID 119 (T): N 105.036 105.036 113.328 -8.292 RESID 119 (T): C 173.698 173.698 174.643 -0.945 RESID 119 (T): CA 60.667 60.667 61.231 -0.564 RESID 119 (T): CB 69.513 69.513 69.215 0.298 RESID 119 (T): H 7.840 7.840 7.848 -0.008 RESID 120 (H): N 123.828 123.828 121.545 2.283 RESID 120 (H): CA 56.865 56.865 56.934 -0.068 RESID 120 (H): CB 28.064 28.064 31.049 -2.985 RESID 120 (H): H 7.160 7.160 7.752 -0.592 RESID 121 (N): N 119.862 119.862 120.513 -0.651 RESID 121 (N): C 172.676 172.676 173.917 -1.241 RESID 121 (N): CA 48.832 48.832 51.179 -2.348 RESID 121 (N): CB 39.097 39.097 38.411 0.686 RESID 121 (N): H 7.310 7.310 7.636 -0.326 RESID 123 (P): C 177.534 177.534 176.312 1.222 RESID 123 (P): CA 63.741 63.741 63.288 0.453 RESID 123 (P): CB 31.775 31.775 32.225 -0.450 RESID 124 (I): N 122.925 122.925 122.230 0.695 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.190 0.540 RESID 124 (I): CB 37.233 37.233 38.392 -1.159 RESID 124 (I): H 8.174 8.174 8.566 -0.393 RESID 125 (P): C 176.868 176.868 177.368 -0.500 RESID 125 (P): CA 62.385 62.385 62.022 0.363 RESID 125 (P): CB 27.782 27.782 29.776 -1.994 RESID 126 (V): N 116.272 116.272 118.849 -2.577 RESID 126 (V): C 176.584 176.584 177.226 -0.642 RESID 126 (V): CA 65.369 65.369 65.783 -0.414 RESID 126 (V): CB 29.835 29.835 30.748 -0.913 RESID 126 (V): H 8.968 8.968 8.032 0.936 RESID 127 (G): N 106.453 106.453 108.345 -1.892 RESID 127 (G): C 174.703 174.703 175.792 -1.089 RESID 127 (G): CA 46.759 46.759 47.264 -0.505 RESID 127 (G): H 7.649 7.649 8.559 -0.910 RESID 128 (E): N 121.659 121.659 121.880 -0.221 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 59.179 -1.376 RESID 128 (E): CB 28.427 28.427 29.410 -0.983 RESID 128 (E): H 7.491 7.491 7.466 0.025 RESID 129 (I): N 121.519 121.519 119.943 1.576 RESID 129 (I): C 176.160 176.160 177.529 -1.369 RESID 129 (I): CA 64.796 64.796 63.291 1.505 RESID 129 (I): CB 37.048 37.048 36.446 0.603 RESID 129 (I): H 7.994 7.994 8.050 -0.056 RESID 130 (Y): N 117.160 117.160 120.084 -2.924 RESID 130 (Y): C 178.253 178.253 177.348 0.905 RESID 130 (Y): CA 55.169 55.169 60.271 -5.102 RESID 130 (Y): CB 35.832 35.832 37.782 -1.950 RESID 130 (Y): H 7.161 7.161 7.700 -0.539 RESID 131 (K): N 116.788 116.788 119.317 -2.529 RESID 131 (K): C 177.725 177.725 178.833 -1.108 RESID 131 (K): CA 59.987 59.987 59.813 0.174 RESID 131 (K): CB 31.065 31.065 32.133 -1.068 RESID 131 (K): H 7.892 7.892 7.829 0.063 RESID 132 (R): N 118.026 118.026 118.876 -0.850 RESID 132 (R): C 179.174 179.174 179.019 0.155 RESID 132 (R): CA 59.443 59.443 59.465 -0.022 RESID 132 (R): CB 28.352 28.352 29.941 -1.589 RESID 132 (R): H 7.443 7.443 7.840 -0.397 RESID 133 (W): N 122.221 122.221 119.261 2.960 RESID 133 (W): C 178.412 178.412 178.840 -0.428 RESID 133 (W): CA 57.964 57.964 58.883 -0.919 RESID 133 (W): CB 28.473 28.473 28.407 0.066 RESID 133 (W): H 7.838 7.838 7.564 0.274 RESID 134 (I): N 119.651 119.651 120.004 -0.353 RESID 134 (I): C 178.206 178.206 178.270 -0.064 RESID 134 (I): CA 64.967 64.967 65.794 -0.827 RESID 134 (I): CB 36.899 36.899 37.467 -0.568 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.214 1.349 RESID 135 (I): C 178.458 178.458 178.061 0.397 RESID 135 (I): CA 65.746 65.746 65.531 0.215 RESID 135 (I): CB 36.587 36.587 37.651 -1.064 RESID 135 (I): H 8.721 8.721 8.100 0.621 RESID 136 (L): N 122.910 122.910 120.266 2.644 RESID 136 (L): C 180.667 180.667 179.259 1.408 RESID 136 (L): CA 58.362 58.362 58.773 -0.411 RESID 136 (L): CB 40.278 40.278 41.136 -0.858 RESID 136 (L): H 8.195 8.195 8.260 -0.065 RESID 137 (G): N 108.300 108.300 107.309 0.991 RESID 137 (G): C 175.559 175.559 176.267 -0.708 RESID 137 (G): CA 47.114 47.114 47.089 0.025 RESID 137 (G): H 8.104 8.104 8.077 0.027 RESID 138 (L): N 123.101 123.101 123.352 -0.251 RESID 138 (L): C 178.850 178.850 178.426 0.424 RESID 138 (L): CA 57.568 57.568 57.003 0.565 RESID 138 (L): CB 40.986 40.986 40.926 0.060 RESID 138 (L): H 9.333 9.333 8.267 1.066 RESID 139 (N): N 117.852 117.852 117.960 -0.108 RESID 139 (N): C 177.742 177.742 177.624 0.118 RESID 139 (N): CA 56.533 56.533 56.436 0.097 RESID 139 (N): CB 38.540 38.540 38.184 0.356 RESID 139 (N): H 8.600 8.600 8.311 0.289 RESID 140 (K): N 119.693 119.693 120.557 -0.864 RESID 140 (K): C 178.941 178.941 179.099 -0.158 RESID 140 (K): CA 59.532 59.532 59.394 0.138 RESID 140 (K): CB 31.590 31.590 32.374 -0.784 RESID 140 (K): H 7.498 7.498 7.532 -0.034 RESID 141 (I): N 120.496 120.496 119.672 0.824 RESID 141 (I): C 178.242 178.242 177.764 0.478 RESID 141 (I): CA 64.715 64.715 65.254 -0.539 RESID 141 (I): CB 37.361 37.361 38.049 -0.688 RESID 141 (I): H 7.830 7.830 7.866 -0.036 RESID 142 (V): N 118.907 118.907 119.007 -0.100 RESID 142 (V): C 178.837 178.837 177.730 1.107 RESID 142 (V): CA 65.073 65.073 65.462 -0.389 RESID 142 (V): CB 30.815 30.815 31.197 -0.382 RESID 142 (V): H 8.405 8.405 8.211 0.194 RESID 143 (R): N 118.053 118.053 118.759 -0.706 RESID 143 (R): C 177.905 177.905 178.043 -0.138 RESID 143 (R): CA 57.985 57.985 58.067 -0.082 RESID 143 (R): CB 29.022 29.022 29.732 -0.710 RESID 143 (R): H 7.497 7.497 8.037 -0.540 RESID 144 (M): N 117.938 117.938 118.213 -0.275 RESID 144 (M): C 177.038 177.038 178.196 -1.158 RESID 144 (M): CA 57.002 57.002 56.860 0.142 RESID 144 (M): CB 31.937 31.937 32.400 -0.463 RESID 144 (M): H 7.794 7.794 7.699 0.095 RESID 145 (Y): N 117.996 117.996 118.163 -0.167 RESID 145 (Y): C 175.823 175.823 175.588 0.235 RESID 145 (Y): CA 58.392 58.392 57.961 0.431 RESID 145 (Y): CB 38.055 38.055 38.127 -0.072 RESID 145 (Y): H 7.957 7.957 7.881 0.076 RESID 146 (S): N 117.703 117.703 114.833 2.870 RESID 146 (S): CA 55.843 55.843 54.738 1.105 RESID 146 (S): CB 62.819 62.819 64.133 -1.314 RESID 146 (S): H 7.816 7.816 7.452 0.364 RESID 147 (P): C 177.307 177.307 176.344 0.963 RESID 147 (P): CA 62.982 62.982 62.814 0.168 RESID 147 (P): CB 31.105 31.105 32.665 -1.560 RESID 148 (T): N 114.189 114.189 114.343 -0.154 RESID 148 (T): C 174.384 174.384 174.408 -0.024 RESID 148 (T): CA 61.754 61.754 62.197 -0.442 RESID 148 (T): CB 69.126 69.126 69.278 -0.151 RESID 148 (T): H 8.243 8.243 8.115 0.128 RESID 149 (S): N 118.039 118.039 115.598 2.441 RESID 149 (S): C 176.049 176.049 174.096 1.953 RESID 149 (S): CA 57.084 57.084 57.162 -0.078 RESID 149 (S): CB 63.773 63.773 64.943 -1.170 RESID 149 (S): H 8.209 8.209 7.978 0.231 RESID 150 (I): N 123.218 123.218 120.248 2.970 RESID 150 (I): C 175.838 175.838 175.981 -0.143 RESID 150 (I): CA 61.409 61.409 63.174 -1.765 RESID 150 (I): CB 37.304 37.304 37.716 -0.412 RESID 150 (I): H 8.462 8.462 8.793 -0.331 RESID 151 (L): N 120.025 120.025 120.867 -0.842 RESID 151 (L): C 177.716 177.716 177.593 0.123 RESID 151 (L): CA 56.064 56.064 57.316 -1.252 RESID 151 (L): CB 40.557 40.557 41.632 -1.075 RESID 151 (L): H 7.571 7.571 8.154 -0.583 RESID 152 (D): N 116.908 116.908 116.565 0.343 RESID 152 (D): C 175.895 175.895 175.474 0.421 RESID 152 (D): CA 53.746 53.746 53.434 0.312 RESID 152 (D): CB 41.286 41.286 40.748 0.538 RESID 152 (D): H 7.630 7.630 8.208 -0.578 RESID 153 (I): N 122.319 122.319 123.411 -1.092 RESID 153 (I): C 173.853 173.853 174.835 -0.982 RESID 153 (I): CA 59.638 59.638 60.993 -1.355 RESID 153 (I): CB 34.747 34.747 36.341 -1.594 RESID 153 (I): H 7.403 7.403 7.441 -0.038 RESID 154 (R): N 124.387 124.387 126.381 -1.994 RESID 154 (R): C 175.827 175.827 175.147 0.680 RESID 154 (R): CA 53.765 53.765 53.754 0.011 RESID 154 (R): CB 31.680 31.680 32.577 -0.897 RESID 154 (R): H 8.139 8.139 7.840 0.299 RESID 155 (Q): N 127.249 127.249 125.430 1.819 RESID 155 (Q): C 177.138 177.138 176.291 0.847 RESID 155 (Q): CA 55.402 55.402 56.186 -0.784 RESID 155 (Q): CB 26.369 26.369 29.040 -2.671 RESID 155 (Q): H 7.672 7.672 7.683 -0.011 RESID 156 (G): N 116.938 116.938 113.586 3.352 RESID 156 (G): C 173.487 173.487 174.871 -1.384 RESID 156 (G): CA 44.636 44.636 43.386 1.250 RESID 156 (G): H 9.758 9.758 8.991 0.767 RESID 157 (P): C 177.032 177.032 177.492 -0.460 RESID 157 (P): CA 65.230 65.230 64.689 0.541 RESID 157 (P): CB 29.734 29.734 32.162 -2.428 RESID 158 (K): N 115.461 115.461 116.977 -1.516 RESID 158 (K): C 175.647 175.647 175.814 -0.167 RESID 158 (K): CA 53.583 53.583 55.264 -1.681 RESID 158 (K): CB 31.253 31.253 33.157 -1.904 RESID 158 (K): H 8.450 8.450 8.005 0.445 RESID 159 (E): N 126.095 126.095 121.457 4.638 RESID 159 (E): C 174.613 174.613 174.870 -0.257 RESID 159 (E): CA 53.043 53.043 53.678 -0.635 RESID 159 (E): CB 30.960 30.960 30.340 0.620 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.214 -0.233 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.740 3.547 RESID 161 (F): C 176.802 176.802 177.117 -0.315 RESID 161 (F): CA 62.535 62.535 61.745 0.790 RESID 161 (F): CB 38.448 38.448 39.811 -1.363 RESID 161 (F): H 9.394 9.394 9.122 0.272 RESID 162 (R): N 116.012 116.012 117.641 -1.629 RESID 162 (R): C 177.306 177.306 177.261 0.045 RESID 162 (R): CA 59.309 59.309 58.947 0.362 RESID 162 (R): CB 28.973 28.973 28.887 0.086 RESID 162 (R): H 8.971 8.971 8.364 0.607 RESID 163 (D): N 119.311 119.311 120.671 -1.360 RESID 163 (D): C 178.200 178.200 177.596 0.604 RESID 163 (D): CA 56.674 56.674 56.777 -0.103 RESID 163 (D): CB 39.404 39.404 40.794 -1.390 RESID 163 (D): H 6.904 6.904 7.753 -0.849 RESID 164 (Y): N 124.751 124.751 121.830 2.921 RESID 164 (Y): C 175.827 175.827 177.631 -1.804 RESID 164 (Y): CA 59.022 59.022 60.892 -1.870 RESID 164 (Y): CB 37.334 37.334 38.224 -0.889 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.967 1.484 RESID 165 (V): C 177.809 177.809 177.871 -0.062 RESID 165 (V): CA 65.890 65.890 66.813 -0.923 RESID 165 (V): CB 30.516 30.516 31.052 -0.536 RESID 165 (V): H 8.199 8.199 8.015 0.184 RESID 166 (D): N 117.911 117.911 119.653 -1.742 RESID 166 (D): C 178.810 178.810 178.750 0.060 RESID 166 (D): CA 57.211 57.211 57.389 -0.178 RESID 166 (D): CB 40.419 40.419 40.110 0.309 RESID 166 (D): H 7.436 7.436 7.787 -0.351 RESID 167 (R): N 119.417 119.417 120.320 -0.903 RESID 167 (R): C 178.956 178.956 178.285 0.671 RESID 167 (R): CA 59.500 59.500 58.644 0.856 RESID 167 (R): CB 29.748 29.748 29.738 0.010 RESID 167 (R): H 7.846 7.846 7.971 -0.125 RESID 168 (F): N 124.802 124.802 120.573 4.229 RESID 168 (F): C 177.173 177.173 177.060 0.113 RESID 168 (F): CA 61.738 61.738 62.170 -0.432 RESID 168 (F): CB 38.397 38.397 38.787 -0.390 RESID 168 (F): H 8.937 8.937 8.520 0.417 RESID 169 (Y): N 116.773 116.773 120.175 -3.402 RESID 169 (Y): C 178.933 178.933 177.468 1.465 RESID 169 (Y): CA 62.795 62.795 62.080 0.715 RESID 169 (Y): CB 36.463 36.463 38.491 -2.028 RESID 169 (Y): H 8.588 8.588 8.826 -0.238 RESID 170 (K): N 121.137 121.137 119.545 1.592 RESID 170 (K): C 179.460 179.460 178.995 0.465 RESID 170 (K): CA 59.469 59.469 59.977 -0.508 RESID 170 (K): CB 31.416 31.416 32.296 -0.880 RESID 170 (K): H 8.188 8.188 8.396 -0.208 RESID 171 (T): N 117.164 117.164 116.872 0.292 RESID 171 (T): C 175.757 175.757 176.348 -0.591 RESID 171 (T): CA 65.985 65.985 66.124 -0.139 RESID 171 (T): CB 67.866 67.866 68.810 -0.944 RESID 171 (T): H 7.593 7.593 7.865 -0.272 RESID 172 (L): N 122.652 122.652 121.786 0.866 RESID 172 (L): C 178.272 178.272 178.014 0.258 RESID 172 (L): CA 57.093 57.093 57.768 -0.675 RESID 172 (L): CB 41.061 41.061 41.645 -0.584 RESID 172 (L): H 7.822 7.822 7.986 -0.164 RESID 173 (R): N 116.836 116.836 119.097 -2.261 RESID 173 (R): C 177.861 177.861 177.883 -0.022 RESID 173 (R): CA 57.454 57.454 57.975 -0.521 RESID 173 (R): CB 28.836 28.836 29.504 -0.668 RESID 173 (R): H 7.868 7.868 7.919 -0.051 RESID 174 (A): N 122.072 122.072 120.287 1.785 RESID 174 (A): C 178.754 178.754 177.294 1.460 RESID 174 (A): CA 53.140 53.140 52.213 0.927 RESID 174 (A): CB 17.696 17.696 18.923 -1.227 RESID 174 (A): H 7.502 7.502 7.363 0.139 RESID 175 (E): N 118.608 118.608 119.502 -0.894 RESID 175 (E): CA 56.862 56.862 55.554 1.308 RESID 175 (E): CB 29.061 29.061 30.548 -1.487 RESID 175 (E): H 7.891 7.891 7.357 0.534 RESID 176 (Q): C 176.010 176.010 174.642 1.368 RESID 176 (Q): CA 55.871 55.871 55.104 0.767 RESID 176 (Q): CB 27.612 27.612 27.043 0.569 RESID 177 (A): N 123.211 123.211 125.965 -2.754 RESID 177 (A): C 177.935 177.935 175.957 1.978 RESID 177 (A): CA 52.492 52.492 51.074 1.418 RESID 177 (A): CB 18.267 18.267 20.938 -2.671 RESID 177 (A): H 7.910 7.910 7.905 0.005 RESID 178 (S): N 114.405 114.405 114.684 -0.279 RESID 178 (S): C 174.829 174.829 176.164 -1.335 RESID 178 (S): CA 57.818 57.818 57.597 0.221 RESID 178 (S): CB 63.324 63.324 64.084 -0.760 RESID 178 (S): H 8.050 8.050 8.174 -0.124 RESID 179 (Q): N 121.601 121.601 122.939 -1.338 RESID 179 (Q): CA 56.477 56.477 58.596 -2.119 RESID 179 (Q): CB 28.612 28.612 28.511 0.101 RESID 179 (Q): H 8.387 8.387 8.847 -0.460 RESID 182 (K): C 177.038 177.038 178.878 -1.840 RESID 183 (N): N 119.440 119.440 119.043 0.397 RESID 183 (N): C 175.535 175.535 177.410 -1.875 RESID 183 (N): CA 53.510 53.510 56.691 -3.181 RESID 183 (N): CB 38.063 38.063 38.237 -0.174 RESID 183 (N): H 8.361 8.361 8.378 -0.017 RESID 184 (A): N 123.874 123.874 122.613 1.261 RESID 184 (A): C 178.395 178.395 179.264 -0.869 RESID 184 (A): CA 53.252 53.252 54.834 -1.582 RESID 184 (A): CB 18.013 18.013 18.342 -0.329 RESID 184 (A): H 8.113 8.113 7.688 0.425 RESID 185 (A): N 122.374 122.374 121.334 1.040 RESID 185 (A): C 179.011 179.011 179.408 -0.397 RESID 185 (A): CA 52.991 52.991 55.407 -2.417 RESID 185 (A): CB 17.509 17.509 18.440 -0.931 RESID 185 (A): H 8.228 8.228 7.924 0.304 RESID 186 (T): N 114.868 114.868 113.424 1.444 RESID 186 (T): C 175.524 175.524 176.333 -0.809 RESID 186 (T): CA 64.805 64.805 67.031 -2.227 RESID 186 (T): CB 68.599 68.599 69.018 -0.419 RESID 186 (T): H 8.065 8.065 8.010 0.055 RESID 187 (E): N 120.429 120.429 118.201 2.228 RESID 187 (E): C 177.966 177.966 177.565 0.401 RESID 187 (E): CA 59.121 59.121 58.697 0.424 RESID 187 (E): CB 28.388 28.388 29.900 -1.512 RESID 187 (E): H 8.501 8.501 8.235 0.266 RESID 188 (T): N 113.138 113.138 113.052 0.086 RESID 188 (T): C 176.432 176.432 175.633 0.799 RESID 188 (T): CA 64.518 64.518 63.424 1.094 RESID 188 (T): CB 68.412 68.412 70.357 -1.945 RESID 188 (T): H 7.655 7.655 8.070 -0.415 RESID 189 (L): N 123.675 123.675 124.660 -0.985 RESID 189 (L): C 177.464 177.464 179.084 -1.620 RESID 189 (L): CA 57.020 57.020 58.162 -1.142 RESID 189 (L): CB 41.061 41.061 41.197 -0.136 RESID 189 (L): H 7.774 7.774 8.009 -0.235 RESID 190 (L): N 119.986 119.986 120.860 -0.874 RESID 190 (L): C 180.380 180.380 178.026 2.354 RESID 190 (L): CA 57.020 57.020 57.795 -0.775 RESID 190 (L): CB 40.622 40.622 41.184 -0.562 RESID 190 (L): H 7.555 7.555 7.720 -0.165 RESID 191 (V): N 117.204 117.204 115.539 1.665 RESID 191 (V): C 177.419 177.419 178.710 -1.291 RESID 191 (V): CA 65.633 65.633 65.961 -0.328 RESID 191 (V): CB 30.956 30.956 31.732 -0.776 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 119.659 -2.249 RESID 192 (Q): C 177.688 177.688 177.139 0.549 RESID 192 (Q): CA 58.390 58.390 59.041 -0.651 RESID 192 (Q): CB 27.993 27.993 28.936 -0.943 RESID 192 (Q): H 7.833 7.833 8.437 -0.604 RESID 193 (N): N 115.828 115.828 115.135 0.693 RESID 193 (N): C 174.885 174.885 173.964 0.921 RESID 193 (N): CA 52.412 52.412 52.969 -0.557 RESID 193 (N): CB 37.762 37.762 39.324 -1.562 RESID 193 (N): H 7.754 7.754 8.381 -0.627 RESID 194 (A): N 124.973 124.973 122.727 2.246 RESID 194 (A): C 175.707 175.707 176.123 -0.416 RESID 194 (A): CA 51.299 51.299 51.988 -0.689 RESID 194 (A): CB 17.899 17.899 19.645 -1.746 RESID 194 (A): H 7.223 7.223 7.530 -0.307 RESID 195 (N): N 119.681 119.681 117.745 1.936 RESID 195 (N): C 172.979 172.979 175.291 -2.312 RESID 195 (N): CA 50.977 50.977 51.714 -0.737 RESID 195 (N): CB 34.826 34.826 37.245 -2.419 RESID 195 (N): H 8.998 8.998 8.254 0.744 RESID 196 (P): C 178.957 178.957 178.116 0.841 RESID 196 (P): CA 66.313 66.313 66.249 0.064 RESID 196 (P): CB 31.188 31.188 31.768 -0.580 RESID 197 (D): N 115.972 115.972 116.895 -0.923 RESID 197 (D): C 179.114 179.114 178.620 0.494 RESID 197 (D): CA 56.882 56.882 56.569 0.312 RESID 197 (D): CB 40.323 40.323 40.347 -0.024 RESID 197 (D): H 7.626 7.626 8.618 -0.992 RESID 198 (C): N 116.920 116.920 119.880 -2.960 RESID 198 (C): C 176.548 176.548 176.081 0.467 RESID 198 (C): CA 63.112 63.112 61.729 1.383 RESID 198 (C): CB 27.065 27.065 28.300 -1.235 RESID 198 (C): H 8.484 8.484 9.125 -0.641 RESID 199 (K): N 122.047 122.047 120.815 1.232 RESID 199 (K): C 178.115 178.115 178.448 -0.333 RESID 199 (K): CA 60.964 60.964 60.056 0.908 RESID 199 (K): CB 31.374 31.374 32.318 -0.944 RESID 199 (K): H 9.403 9.403 8.543 0.860 RESID 200 (T): N 113.368 113.368 112.681 0.687 RESID 200 (T): C 176.421 176.421 176.551 -0.130 RESID 200 (T): CA 66.219 66.219 65.770 0.449 RESID 200 (T): CB 68.305 68.305 68.414 -0.109 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.397 -1.225 RESID 202 (L): C 180.658 180.658 178.954 1.704 RESID 202 (L): CA 57.088 57.088 57.711 -0.623 RESID 202 (L): CB 40.987 40.987 41.439 -0.452 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.566 0.798 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.944 0.353 RESID 203 (K): CB 30.704 30.704 32.545 -1.841 RESID 203 (K): H 8.407 8.407 8.467 -0.060 RESID 204 (A): N 120.509 120.509 121.299 -0.790 RESID 204 (A): C 178.811 178.811 177.568 1.243 RESID 204 (A): CA 52.929 52.929 51.723 1.206 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.395 -0.319 RESID 205 (L): N 118.566 118.566 120.927 -2.361 RESID 205 (L): C 178.468 178.468 177.594 0.874 RESID 205 (L): CA 55.890 55.890 54.790 1.100 RESID 205 (L): CB 41.396 41.396 43.096 -1.700 RESID 205 (L): H 7.325 7.325 7.194 0.131 RESID 206 (G): N 104.977 104.977 107.971 -2.994 RESID 206 (G): C 171.732 171.732 174.771 -3.039 RESID 206 (G): CA 43.912 43.912 44.473 -0.561 RESID 206 (G): H 7.392 7.392 8.370 -0.978 RESID 207 (P): C 178.103 178.103 177.603 0.500 RESID 207 (P): CA 63.017 63.017 63.922 -0.905 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.997 2.993 RESID 208 (G): C 174.548 174.548 173.571 0.977 RESID 208 (G): CA 44.911 44.911 44.444 0.467 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 125.565 -1.894 RESID 209 (A): C 177.737 177.737 177.485 0.252 RESID 209 (A): CA 52.003 52.003 52.331 -0.328 RESID 209 (A): CB 18.649 18.649 19.505 -0.856 RESID 209 (A): H 7.060 7.060 7.803 -0.743 RESID 210 (T): N 113.573 113.573 114.003 -0.430 RESID 210 (T): C 175.876 175.876 175.927 -0.051 RESID 210 (T): CA 59.969 59.969 60.945 -0.976 RESID 210 (T): CB 70.921 70.921 70.649 0.272 RESID 210 (T): H 8.509 8.509 7.781 0.728 RESID 211 (L): N 122.818 122.818 124.719 -1.901 RESID 211 (L): C 179.156 179.156 178.586 0.570 RESID 211 (L): CA 57.717 57.717 58.464 -0.747 RESID 211 (L): CB 40.094 40.094 41.731 -1.637 RESID 211 (L): H 8.808 8.808 8.716 0.092 RESID 212 (E): N 117.954 117.954 118.788 -0.834 RESID 212 (E): C 179.562 179.562 178.726 0.836 RESID 212 (E): CA 59.912 59.912 59.848 0.064 RESID 212 (E): CB 28.175 28.175 29.323 -1.148 RESID 212 (E): H 8.486 8.486 8.826 -0.340 RESID 213 (E): N 120.923 120.923 119.262 1.661 RESID 213 (E): C 180.145 180.145 179.132 1.013 RESID 213 (E): CA 59.008 59.008 59.291 -0.283 RESID 213 (E): CB 28.702 28.702 29.615 -0.913 RESID 213 (E): H 7.686 7.686 7.597 0.089 RESID 214 (M): N 120.367 120.367 119.095 1.272 RESID 214 (M): C 177.479 177.479 178.395 -0.916 RESID 214 (M): CA 59.799 59.799 59.763 0.036 RESID 214 (M): CB 32.189 32.189 32.669 -0.480 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.248 -1.983 RESID 215 (M): C 179.727 179.727 178.160 1.567 RESID 215 (M): CA 58.940 58.940 58.639 0.301 RESID 215 (M): CB 31.807 31.807 32.033 -0.226 RESID 215 (M): H 8.680 8.680 8.424 0.256 RESID 216 (T): N 117.065 117.065 115.402 1.663 RESID 216 (T): C 176.723 176.723 177.181 -0.458 RESID 216 (T): CA 66.075 66.075 66.639 -0.564 RESID 216 (T): CB 68.120 68.120 68.433 -0.313 RESID 216 (T): H 8.238 8.238 7.964 0.274 RESID 217 (A): N 123.284 123.284 124.530 -1.246 RESID 217 (A): C 179.598 179.598 178.484 1.114 RESID 217 (A): CA 54.428 54.428 54.505 -0.077 RESID 217 (A): CB 18.026 18.026 18.479 -0.453 RESID 217 (A): H 7.900 7.900 8.109 -0.209 RESID 218 (C): N 111.318 111.318 116.303 -4.985 RESID 218 (C): C 175.569 175.569 173.922 1.647 RESID 218 (C): CA 59.945 59.945 58.431 1.514 RESID 218 (C): CB 27.627 27.627 28.235 -0.608 RESID 218 (C): H 7.318 7.318 7.687 -0.369 RESID 219 (Q): N 122.549 122.549 121.310 1.239 RESID 219 (Q): C 176.515 176.515 176.285 0.230 RESID 219 (Q): CA 57.863 57.863 57.286 0.577 RESID 219 (Q): CB 27.685 27.685 28.929 -1.244 RESID 219 (Q): H 7.437 7.437 7.389 0.048 RESID 220 (G): N 110.115 110.115 113.729 -3.614 RESID 220 (G): C 174.546 174.546 174.008 0.538 RESID 220 (G): CA 44.931 44.931 45.441 -0.510 RESID 220 (G): H 8.555 8.555 8.681 -0.126 N HA C CA CB H RESID 3 (V): -0.240 ----- -0.374 -1.805 -2.241 -0.185 RESID 4 (Q): 0.972 ----- 1.421 0.377 -0.323 -0.160 RESID 5 (N): 3.626 ----- 0.044 -2.684 -0.973 -0.037 RESID 6 (L): -3.446 ----- 1.473 -0.229 -1.518 -0.474 RESID 7 (Q): -1.535 ----- -0.151 0.486 -0.101 -0.433 RESID 8 (G): 0.884 ----- 0.095 -0.021 ----- 0.456 RESID 9 (Q): 1.013 ----- -0.475 -1.115 -0.517 -0.260 RESID 10 (M): -1.436 ----- -0.619 -0.324 -0.836 -0.189 RESID 11 (V): 3.464 ----- -0.009 0.981 -0.172 0.029 RESID 12 (H): 2.762 ----- ----- 2.718 1.399 0.615 RESID 13 (Q): 2.145 ----- -0.931 -0.568 1.153 -0.306 RESID 14 (A): -1.804 ----- 0.515 -0.541 -1.641 -0.258 RESID 15 (I): 0.584 ----- -0.904 -0.098 -1.299 -0.307 RESID 16 (S): -1.060 ----- 0.248 -1.100 0.173 -0.164 RESID 17 (P): ----- ----- 0.614 -0.442 -0.789 ----- RESID 18 (R): -0.412 ----- 0.619 -0.152 -0.103 -0.776 RESID 19 (T): 1.566 ----- -0.661 -1.095 -0.652 0.297 RESID 20 (L): -1.868 ----- 0.179 -0.474 -1.393 -0.554 RESID 21 (N): -1.275 ----- -0.140 -0.347 -0.557 0.171 RESID 22 (A): -0.901 ----- ----- -0.774 -0.725 -0.252 RESID 23 (W): ----- ----- -2.080 -1.840 -0.654 ----- RESID 24 (V): -1.471 ----- 0.774 1.396 -0.614 0.047 RESID 25 (K): -2.650 ----- 0.009 -0.935 -1.569 0.126 RESID 26 (V): ----- ----- -0.573 -1.119 ----- ----- RESID 27 (V): 1.380 ----- 0.917 -0.834 -0.874 -0.171 RESID 28 (E): 1.239 ----- -0.787 -0.394 -0.457 0.602 RESID 29 (E): -2.372 ----- -0.124 0.043 -0.210 -0.040 RESID 30 (K): -4.123 ----- 0.709 1.111 1.228 0.022 RESID 31 (A): 0.287 ----- -2.664 -1.818 -1.956 0.491 RESID 32 (F): -2.964 ----- 0.404 1.744 -1.363 -0.900 RESID 33 (S): -2.222 ----- -1.087 0.578 -1.447 -0.347 RESID 34 (P): ----- ----- 0.590 0.641 -0.806 ----- RESID 35 (E): -1.447 ----- -1.302 -0.370 -0.037 0.717 RESID 36 (V): -2.677 ----- -0.900 -1.444 -0.961 0.263 RESID 37 (I): -0.843 ----- 0.428 0.192 -1.502 -0.057 RESID 38 (P): ----- ----- 1.165 -0.955 -1.936 ----- RESID 39 (M): -0.151 ----- -1.013 0.416 -0.465 -0.498 RESID 40 (F): -0.054 ----- 1.664 -0.177 -1.178 -0.199 RESID 41 (S): -0.726 ----- -0.449 0.699 ----- 0.241 RESID 42 (A): -1.593 ----- 0.242 -0.173 -1.395 0.211 RESID 44 (S): -0.841 ----- 1.341 -0.800 -0.139 -0.250 RESID 45 (E): 2.989 ----- 0.569 -0.014 -1.325 -0.122 RESID 46 (G): 3.570 ----- 0.553 0.153 ----- 0.643 RESID 47 (A): -4.311 ----- 1.207 0.714 -0.044 -0.028 RESID 48 (T): -6.365 ----- 0.113 -0.143 0.255 0.661 RESID 49 (P): ----- ----- -1.544 0.525 -1.832 ----- RESID 50 (Q): -0.948 ----- 1.119 0.693 0.054 -0.009 RESID 51 (D): 0.261 ----- -0.833 -0.047 0.207 0.288 RESID 52 (L): 0.614 ----- 0.144 -0.394 -2.248 -0.259 RESID 53 (N): 0.743 ----- 0.728 -0.582 -2.188 0.199 RESID 54 (T): 2.086 ----- 0.539 -0.102 -1.032 0.298 RESID 55 (M): 0.996 ----- 0.609 2.389 0.446 0.018 RESID 56 (L): 1.185 ----- -0.612 0.239 -1.190 0.491 RESID 57 (N): -1.302 ----- -0.768 -1.185 -0.863 -0.232 RESID 58 (T): -3.697 ----- -0.817 -2.117 -0.303 -0.294 RESID 59 (V): 4.846 ----- -0.549 2.079 -0.454 -0.295 RESID 60 (G): 2.286 ----- -0.742 -2.392 ----- 0.709 RESID 61 (G): 1.045 ----- -1.410 -0.913 ----- -0.054 RESID 62 (H): -3.787 ----- ----- -0.242 0.429 0.638 RESID 63 (Q): -4.376 ----- 1.686 0.699 -1.185 0.331 RESID 64 (A): -1.514 ----- 1.580 -0.198 -1.125 0.166 RESID 65 (A): 1.579 ----- 0.239 -0.460 -0.980 -0.077 RESID 66 (M): -3.053 ----- 1.372 -2.816 -2.915 -0.186 RESID 67 (Q): 0.984 ----- -0.075 -0.745 -1.791 0.020 RESID 68 (M): 1.436 ----- 0.582 0.914 -0.272 -0.182 RESID 69 (L): 3.219 ----- -0.483 0.500 -0.443 -0.199 RESID 70 (K): -0.896 ----- 0.191 -0.983 -1.521 -0.093 RESID 71 (E): 1.068 ----- 0.123 -0.294 -1.153 0.196 RESID 72 (T): 0.875 ----- -0.369 -0.080 -0.313 0.048 RESID 73 (I): 0.724 ----- -0.670 0.286 -0.864 -0.289 RESID 74 (N): -0.778 ----- 1.027 -0.789 -1.298 -0.339 RESID 75 (E): 1.947 ----- 0.638 -0.314 -0.918 0.047 RESID 76 (E): 1.551 ----- 0.877 -0.740 -2.322 -0.032 RESID 77 (A): 3.038 ----- -0.683 -0.425 -1.339 0.317 RESID 78 (A): -0.860 ----- 2.114 -0.852 -1.442 -0.252 RESID 79 (E): 1.751 ----- 0.133 -0.743 -1.705 0.102 RESID 80 (W): -0.352 ----- 1.503 0.793 -0.797 -0.273 RESID 81 (D): 1.127 ----- 0.160 0.281 -1.487 0.036 RESID 82 (R): 2.488 ----- -0.300 0.169 -0.667 0.367 RESID 83 (L): -0.255 ----- -0.500 -1.734 -0.925 -0.222 RESID 84 (H): 1.863 ----- ----- 0.003 -2.193 -0.262 RESID 85 (P): ----- ----- 0.476 0.199 -1.328 ----- RESID 86 (V): -2.221 ----- 0.771 -1.502 -0.328 -0.155 RESID 87 (H): -0.412 ----- ----- 0.322 -1.465 0.227 RESID 88 (A): -0.785 ----- -0.405 -0.706 -1.115 -0.068 RESID 89 (G): 0.003 ----- -1.710 -0.082 ----- -0.319 RESID 90 (P): ----- ----- 0.596 0.056 -1.200 ----- RESID 91 (I): 0.087 ----- -0.331 -0.039 -0.188 0.040 RESID 92 (A): 0.187 ----- -1.899 -0.860 -1.451 -0.102 RESID 93 (P): ----- ----- 0.996 -0.895 -1.248 ----- RESID 94 (G): 8.556 ----- 0.384 -0.048 ----- 0.461 RESID 95 (Q): 1.554 ----- 0.036 0.010 -2.243 -0.112 RESID 96 (M): 1.085 ----- 0.650 0.362 -1.468 0.037 RESID 97 (R): -2.314 ----- -0.643 -1.589 -1.707 0.188 RESID 98 (E): -0.694 ----- -1.080 -1.441 -0.958 -0.205 RESID 99 (P): ----- ----- 1.236 0.247 ----- ----- RESID 100 (R): 0.672 ----- 0.286 -2.100 -3.003 1.062 RESID 101 (G): 8.462 ----- 0.027 0.504 ----- 2.296 RESID 102 (S): -0.492 ----- 1.028 -0.832 -0.932 0.775 RESID 103 (D): -0.420 ----- 1.683 -0.667 0.238 -0.032 RESID 104 (I): 7.074 ----- -3.791 1.303 -1.697 -0.075 RESID 105 (A): -5.683 ----- -0.321 -1.524 -1.543 -0.638 RESID 106 (G): -4.216 ----- -1.652 -0.907 ----- -0.446 RESID 107 (T): -1.867 ----- 1.190 -1.678 -0.720 0.328 RESID 108 (T): -5.280 ----- -0.832 -0.995 -1.007 -0.549 RESID 109 (S): -4.649 ----- 0.609 -3.052 0.757 -0.728 RESID 110 (T): -1.717 ----- 0.342 -1.508 0.528 0.212 RESID 111 (L): 0.087 ----- 0.029 -1.372 -1.190 0.238 RESID 112 (Q): -0.563 ----- 0.910 -0.081 -0.912 -0.637 RESID 113 (E): 1.427 ----- -1.278 -0.959 -0.774 -0.055 RESID 114 (Q): -1.187 ----- -0.401 0.125 -2.011 -0.232 RESID 115 (I): -1.592 ----- 1.390 0.190 -0.458 -0.085 RESID 116 (G): 3.070 ----- 0.456 -0.054 ----- -0.034 RESID 117 (W): 0.846 ----- 0.736 2.906 -2.648 0.374 RESID 118 (M): -1.544 ----- -0.066 1.567 1.601 0.148 RESID 119 (T): -8.292 ----- -0.945 -0.564 0.298 -0.008 RESID 120 (H): 2.283 ----- ----- -0.068 -2.985 -0.592 RESID 121 (N): -0.651 ----- -1.241 -2.348 0.686 -0.326 RESID 123 (P): ----- ----- 1.222 0.453 -0.450 ----- RESID 124 (I): 0.695 ----- 1.553 0.540 -1.159 -0.393 RESID 125 (P): ----- ----- -0.500 0.363 -1.994 ----- RESID 126 (V): -2.577 ----- -0.642 -0.414 -0.913 0.936 RESID 127 (G): -1.892 ----- -1.089 -0.505 ----- -0.910 RESID 128 (E): -0.221 ----- 0.776 -1.376 -0.983 0.025 RESID 129 (I): 1.576 ----- -1.369 1.505 0.603 -0.056 RESID 130 (Y): -2.924 ----- 0.905 -5.102 -1.950 -0.539 RESID 131 (K): -2.529 ----- -1.108 0.174 -1.068 0.063 RESID 132 (R): -0.850 ----- 0.155 -0.022 -1.589 -0.397 RESID 133 (W): 2.960 ----- -0.428 -0.919 0.066 0.274 RESID 134 (I): -0.353 ----- -0.064 -0.827 -0.568 0.442 RESID 135 (I): 1.349 ----- 0.397 0.215 -1.064 0.621 RESID 136 (L): 2.644 ----- 1.408 -0.411 -0.858 -0.065 RESID 137 (G): 0.991 ----- -0.708 0.025 ----- 0.027 RESID 138 (L): -0.251 ----- 0.424 0.565 0.060 1.066 RESID 139 (N): -0.108 ----- 0.118 0.097 0.356 0.289 RESID 140 (K): -0.864 ----- -0.158 0.138 -0.784 -0.034 RESID 141 (I): 0.824 ----- 0.478 -0.539 -0.688 -0.036 RESID 142 (V): -0.100 ----- 1.107 -0.389 -0.382 0.194 RESID 143 (R): -0.706 ----- -0.138 -0.082 -0.710 -0.540 RESID 144 (M): -0.275 ----- -1.158 0.142 -0.463 0.095 RESID 145 (Y): -0.167 ----- 0.235 0.431 -0.072 0.076 RESID 146 (S): 2.870 ----- ----- 1.105 -1.314 0.364 RESID 147 (P): ----- ----- 0.963 0.168 -1.560 ----- RESID 148 (T): -0.154 ----- -0.024 -0.442 -0.151 0.128 RESID 149 (S): 2.441 ----- 1.953 -0.078 -1.170 0.231 RESID 150 (I): 2.970 ----- -0.143 -1.765 -0.412 -0.331 RESID 151 (L): -0.842 ----- 0.123 -1.252 -1.075 -0.583 RESID 152 (D): 0.343 ----- 0.421 0.312 0.538 -0.578 RESID 153 (I): -1.092 ----- -0.982 -1.355 -1.594 -0.038 RESID 154 (R): -1.994 ----- 0.680 0.011 -0.897 0.299 RESID 155 (Q): 1.819 ----- 0.847 -0.784 -2.671 -0.011 RESID 156 (G): 3.352 ----- -1.384 1.250 ----- 0.767 RESID 157 (P): ----- ----- -0.460 0.541 -2.428 ----- RESID 158 (K): -1.516 ----- -0.167 -1.681 -1.904 0.445 RESID 159 (E): 4.638 ----- -0.257 -0.635 0.620 -0.618 RESID 160 (P): ----- ----- 0.597 -0.233 -0.573 ----- RESID 161 (F): 3.547 ----- -0.315 0.790 -1.363 0.272 RESID 162 (R): -1.629 ----- 0.045 0.362 0.086 0.607 RESID 163 (D): -1.360 ----- 0.604 -0.103 -1.390 -0.849 RESID 164 (Y): 2.921 ----- -1.804 -1.870 -0.889 -0.079 RESID 165 (V): 1.484 ----- -0.062 -0.923 -0.536 0.184 RESID 166 (D): -1.742 ----- 0.060 -0.178 0.309 -0.351 RESID 167 (R): -0.903 ----- 0.671 0.856 0.010 -0.125 RESID 168 (F): 4.229 ----- 0.113 -0.432 -0.390 0.417 RESID 169 (Y): -3.402 ----- 1.465 0.715 -2.028 -0.238 RESID 170 (K): 1.592 ----- 0.465 -0.508 -0.880 -0.208 RESID 171 (T): 0.292 ----- -0.591 -0.139 -0.944 -0.272 RESID 172 (L): 0.866 ----- 0.258 -0.675 -0.584 -0.164 RESID 173 (R): -2.261 ----- -0.022 -0.521 -0.668 -0.051 RESID 174 (A): 1.785 ----- 1.460 0.927 -1.227 0.139 RESID 175 (E): -0.894 ----- ----- 1.308 -1.487 0.534 RESID 176 (Q): ----- ----- 1.368 0.767 0.569 ----- RESID 177 (A): -2.754 ----- 1.978 1.418 -2.671 0.005 RESID 178 (S): -0.279 ----- -1.335 0.221 -0.760 -0.124 RESID 179 (Q): -1.338 ----- ----- -2.119 0.101 -0.460 RESID 182 (K): ----- ----- -1.840 ----- ----- ----- RESID 183 (N): 0.397 ----- -1.875 -3.181 -0.174 -0.017 RESID 184 (A): 1.261 ----- -0.869 -1.582 -0.329 0.425 RESID 185 (A): 1.040 ----- -0.397 -2.417 -0.931 0.304 RESID 186 (T): 1.444 ----- -0.809 -2.227 -0.419 0.055 RESID 187 (E): 2.228 ----- 0.401 0.424 -1.512 0.266 RESID 188 (T): 0.086 ----- 0.799 1.094 -1.945 -0.415 RESID 189 (L): -0.985 ----- -1.620 -1.142 -0.136 -0.235 RESID 190 (L): -0.874 ----- 2.354 -0.775 -0.562 -0.165 RESID 191 (V): 1.665 ----- -1.291 -0.328 -0.776 -0.084 RESID 192 (Q): -2.249 ----- 0.549 -0.651 -0.943 -0.604 RESID 193 (N): 0.693 ----- 0.921 -0.557 -1.562 -0.627 RESID 194 (A): 2.246 ----- -0.416 -0.689 -1.746 -0.307 RESID 195 (N): 1.936 ----- -2.312 -0.737 -2.419 0.744 RESID 196 (P): ----- ----- 0.841 0.064 -0.580 ----- RESID 197 (D): -0.923 ----- 0.494 0.312 -0.024 -0.992 RESID 198 (C): -2.960 ----- 0.467 1.383 -1.235 -0.641 RESID 199 (K): 1.232 ----- -0.333 0.908 -0.944 0.860 RESID 200 (T): 0.687 ----- -0.130 0.449 -0.109 -0.187 RESID 201 (I): 0.998 ----- 0.119 -0.003 -0.586 -0.341 RESID 202 (L): -1.225 ----- 1.704 -0.623 -0.452 -0.082 RESID 203 (K): 0.798 ----- 1.247 0.353 -1.841 -0.060 RESID 204 (A): -0.790 ----- 1.243 1.206 -1.834 -0.319 RESID 205 (L): -2.361 ----- 0.874 1.100 -1.700 0.131 RESID 206 (G): -2.994 ----- -3.039 -0.561 ----- -0.978 RESID 207 (P): ----- ----- 0.500 -0.905 -1.159 ----- RESID 208 (G): 2.993 ----- 0.977 0.467 ----- 0.369 RESID 209 (A): -1.894 ----- 0.252 -0.328 -0.856 -0.743 RESID 210 (T): -0.430 ----- -0.051 -0.976 0.272 0.728 RESID 211 (L): -1.901 ----- 0.570 -0.747 -1.637 0.092 RESID 212 (E): -0.834 ----- 0.836 0.064 -1.148 -0.340 RESID 213 (E): 1.661 ----- 1.013 -0.283 -0.913 0.089 RESID 214 (M): 1.272 ----- -0.916 0.036 -0.480 0.003 RESID 215 (M): -1.983 ----- 1.567 0.301 -0.226 0.256 RESID 216 (T): 1.663 ----- -0.458 -0.564 -0.313 0.274 RESID 217 (A): -1.246 ----- 1.114 -0.077 -0.453 -0.209 RESID 218 (C): -4.985 ----- 1.647 1.514 -0.608 -0.369 RESID 219 (Q): 1.239 ----- 0.230 0.577 -1.244 0.048 RESID 220 (G): -3.614 ----- 0.538 -0.510 ----- -0.126 DATA CS_STAT_INFO N RMS: 2.392 ppm Count: 196 Average Difference: 0.038 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 206 Average Difference: -0.078 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 214 Average Difference: 0.273 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 196 Average Difference: 0.895 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 196 Average Difference: 0.008 +/- 0.428 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.068 4.723 RESID 2 (I): C 175.063 175.063 174.681 0.382 RESID 2 (I): CA 60.065 60.065 59.773 0.292 RESID 2 (I): CB 36.867 36.867 41.218 -4.351 RESID 2 (I): H 8.831 8.831 8.022 0.809 RESID 3 (V): N 123.354 123.354 123.721 -0.367 RESID 3 (V): C 173.617 173.617 173.914 -0.297 RESID 3 (V): CA 58.823 58.823 60.671 -1.848 RESID 3 (V): CB 34.329 34.329 36.507 -2.178 RESID 3 (V): H 8.860 8.860 8.978 -0.118 RESID 4 (Q): N 122.481 122.481 121.766 0.715 RESID 4 (Q): C 176.888 176.888 175.869 1.019 RESID 4 (Q): CA 54.550 54.550 54.393 0.157 RESID 4 (Q): CB 29.830 29.830 30.656 -0.826 RESID 4 (Q): H 8.296 8.296 8.553 -0.257 RESID 5 (N): N 124.947 124.947 123.978 0.969 RESID 5 (N): C 177.119 177.119 177.084 0.035 RESID 5 (N): CA 50.735 50.735 54.177 -3.442 RESID 5 (N): CB 38.044 38.044 38.962 -0.918 RESID 5 (N): H 8.826 8.826 8.896 -0.070 RESID 6 (L): N 119.183 119.183 122.038 -2.855 RESID 6 (L): C 178.117 178.117 176.750 1.367 RESID 6 (L): CA 56.988 56.988 57.236 -0.248 RESID 6 (L): CB 40.486 40.486 41.913 -1.427 RESID 6 (L): H 8.105 8.105 8.567 -0.462 RESID 7 (Q): N 116.388 116.388 117.967 -1.579 RESID 7 (Q): C 176.227 176.227 176.310 -0.083 RESID 7 (Q): CA 55.791 55.791 55.540 0.251 RESID 7 (Q): CB 27.704 27.704 28.200 -0.496 RESID 7 (Q): H 7.501 7.501 7.954 -0.453 RESID 8 (G): N 108.183 108.183 107.543 0.640 RESID 8 (G): C 174.173 174.173 173.933 0.240 RESID 8 (G): CA 45.064 45.064 45.132 -0.068 RESID 8 (G): H 8.026 8.026 7.562 0.464 RESID 9 (Q): N 120.487 120.487 119.440 1.047 RESID 9 (Q): C 175.131 175.131 175.453 -0.322 RESID 9 (Q): CA 53.886 53.886 55.078 -1.192 RESID 9 (Q): CB 28.735 28.735 29.408 -0.673 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.718 -1.508 RESID 10 (M): C 175.932 175.932 175.989 -0.057 RESID 10 (M): CA 53.785 53.785 54.394 -0.609 RESID 10 (M): CB 30.347 30.347 31.026 -0.679 RESID 10 (M): H 8.400 8.400 8.615 -0.215 RESID 11 (V): N 120.416 120.416 124.013 -3.597 RESID 11 (V): C 174.205 174.205 174.196 0.009 RESID 11 (V): CA 59.235 59.235 58.951 0.284 RESID 11 (V): CB 34.596 34.596 36.252 -1.656 RESID 11 (V): H 9.040 9.040 8.990 0.050 RESID 12 (H): N 121.909 121.909 123.350 -1.441 RESID 12 (H): CA 56.870 56.870 55.734 1.136 RESID 12 (H): CB 31.668 31.668 30.781 0.887 RESID 12 (H): H 8.642 8.642 8.483 0.159 RESID 13 (Q): N 126.082 126.082 127.068 -0.986 RESID 13 (Q): C 173.720 173.720 173.518 0.202 RESID 13 (Q): CA 53.626 53.626 53.913 -0.287 RESID 13 (Q): CB 31.475 31.475 30.847 0.628 RESID 13 (Q): H 7.896 7.896 7.769 0.127 RESID 14 (A): N 125.781 125.781 128.459 -2.678 RESID 14 (A): C 178.131 178.131 177.974 0.157 RESID 14 (A): CA 51.739 51.739 52.215 -0.476 RESID 14 (A): CB 18.009 18.009 19.578 -1.569 RESID 14 (A): H 8.247 8.247 8.184 0.063 RESID 15 (I): N 121.877 121.877 122.231 -0.354 RESID 15 (I): C 174.650 174.650 176.514 -1.864 RESID 15 (I): CA 61.603 61.603 61.859 -0.256 RESID 15 (I): CB 37.613 37.613 38.290 -0.677 RESID 15 (I): H 8.202 8.202 8.482 -0.280 RESID 16 (S): N 123.697 123.697 122.486 1.211 RESID 16 (S): C 174.298 174.298 174.308 -0.010 RESID 16 (S): CA 55.836 55.836 56.702 -0.866 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.208 0.619 RESID 17 (P): CA 64.869 64.869 65.315 -0.446 RESID 17 (P): CB 31.142 31.142 31.828 -0.685 RESID 18 (R): N 116.504 116.504 117.085 -0.581 RESID 18 (R): C 179.351 179.351 178.279 1.072 RESID 18 (R): CA 58.833 58.833 59.091 -0.258 RESID 18 (R): CB 28.926 28.926 29.773 -0.847 RESID 18 (R): H 7.897 7.897 7.646 0.251 RESID 19 (T): N 119.908 119.908 118.095 1.813 RESID 19 (T): C 175.817 175.817 176.630 -0.813 RESID 19 (T): CA 65.762 65.762 66.942 -1.180 RESID 19 (T): CB 67.762 67.762 68.517 -0.755 RESID 19 (T): H 7.618 7.618 7.390 0.228 RESID 20 (L): N 121.346 121.346 121.312 0.034 RESID 20 (L): C 178.591 178.591 178.861 -0.270 RESID 20 (L): CA 57.830 57.830 58.606 -0.776 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.411 -0.455 RESID 21 (N): N 116.331 116.331 117.603 -1.272 RESID 21 (N): C 177.526 177.526 177.636 -0.110 RESID 21 (N): CA 55.679 55.679 56.557 -0.878 RESID 21 (N): CB 37.657 37.657 38.204 -0.547 RESID 21 (N): H 8.517 8.517 8.335 0.182 RESID 22 (A): N 122.526 122.526 123.752 -1.226 RESID 22 (A): CA 54.428 54.428 55.116 -0.688 RESID 22 (A): CB 17.409 17.409 18.125 -0.716 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.112 -2.206 RESID 23 (W): CA 58.122 58.122 60.204 -2.082 RESID 23 (W): CB 29.341 29.341 29.891 -0.550 RESID 24 (V): N 118.480 118.480 118.402 0.078 RESID 24 (V): C 178.306 178.306 177.880 0.426 RESID 24 (V): CA 66.097 66.097 66.080 0.017 RESID 24 (V): CB 30.675 30.675 31.221 -0.546 RESID 24 (V): H 8.221 8.221 8.133 0.088 RESID 25 (K): N 118.035 118.035 121.495 -3.460 RESID 25 (K): C 178.704 178.704 178.655 0.049 RESID 25 (K): CA 58.386 58.386 59.421 -1.035 RESID 25 (K): CB 30.792 30.792 32.330 -1.538 RESID 25 (K): H 7.698 7.698 7.521 0.177 RESID 26 (V): C 177.469 177.469 177.810 -0.341 RESID 26 (V): CA 65.601 65.601 66.792 -1.191 RESID 27 (V): N 120.533 120.533 118.871 1.662 RESID 27 (V): C 179.017 179.017 177.766 1.251 RESID 27 (V): CA 65.302 65.302 66.136 -0.834 RESID 27 (V): CB 29.846 29.846 30.759 -0.913 RESID 27 (V): H 7.246 7.246 7.386 -0.140 RESID 28 (E): N 119.999 119.999 118.994 1.005 RESID 28 (E): C 178.548 178.548 179.180 -0.632 RESID 28 (E): CA 58.829 58.829 59.323 -0.494 RESID 28 (E): CB 28.996 28.996 29.535 -0.539 RESID 28 (E): H 8.163 8.163 7.558 0.605 RESID 29 (E): N 116.358 116.358 118.492 -2.134 RESID 29 (E): C 178.425 178.425 178.783 -0.358 RESID 29 (E): CA 58.042 58.042 58.111 -0.069 RESID 29 (E): CB 29.953 29.953 30.303 -0.350 RESID 29 (E): H 8.002 8.002 8.027 -0.025 RESID 30 (K): N 115.943 115.943 120.042 -4.099 RESID 30 (K): C 176.723 176.723 175.746 0.977 RESID 30 (K): CA 54.979 54.979 54.052 0.927 RESID 30 (K): CB 31.428 31.428 29.882 1.546 RESID 30 (K): H 8.310 8.310 8.310 0.000 RESID 31 (A): N 123.665 123.665 123.585 0.080 RESID 31 (A): C 174.015 174.015 177.057 -3.042 RESID 31 (A): CA 52.642 52.642 54.656 -2.014 RESID 31 (A): CB 16.588 16.588 18.267 -1.679 RESID 31 (A): H 7.781 7.781 7.355 0.426 RESID 32 (F): N 113.862 113.862 113.757 0.105 RESID 32 (F): C 174.661 174.661 174.258 0.403 RESID 32 (F): CA 57.609 57.609 54.651 2.958 RESID 32 (F): CB 36.578 36.578 37.957 -1.379 RESID 32 (F): H 7.179 7.179 7.281 -0.102 RESID 33 (S): N 114.864 114.864 119.887 -5.023 RESID 33 (S): C 173.330 173.330 174.791 -1.461 RESID 33 (S): CA 56.575 56.575 56.423 0.152 RESID 33 (S): CB 62.710 62.710 62.997 -0.287 RESID 33 (S): H 7.105 7.105 7.455 -0.350 RESID 34 (P): C 178.587 178.587 178.406 0.181 RESID 34 (P): CA 65.758 65.758 65.436 0.322 RESID 34 (P): CB 30.853 30.853 31.862 -1.009 RESID 35 (E): N 116.240 116.240 115.751 0.489 RESID 35 (E): C 177.344 177.344 178.518 -1.174 RESID 35 (E): CA 58.325 58.325 58.991 -0.666 RESID 35 (E): CB 28.896 28.896 28.620 0.276 RESID 35 (E): H 8.506 8.506 8.771 -0.265 RESID 36 (V): N 117.206 117.206 119.759 -2.553 RESID 36 (V): C 176.812 176.812 177.984 -1.172 RESID 36 (V): CA 64.643 64.643 66.168 -1.525 RESID 36 (V): CB 30.708 30.708 31.253 -0.545 RESID 36 (V): H 8.179 8.179 8.028 0.151 RESID 37 (I): N 119.576 119.576 120.519 -0.943 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.270 0.024 RESID 37 (I): CB 34.031 34.031 35.469 -1.438 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 178.862 1.346 RESID 38 (P): CA 64.991 64.991 66.038 -1.047 RESID 38 (P): CB 29.647 29.647 31.408 -1.761 RESID 39 (M): N 116.413 116.413 117.193 -0.780 RESID 39 (M): C 177.328 177.328 178.429 -1.101 RESID 39 (M): CA 57.774 57.774 57.735 0.039 RESID 39 (M): CB 31.107 31.107 31.829 -0.722 RESID 39 (M): H 7.024 7.024 7.614 -0.590 RESID 40 (F): N 120.989 120.989 121.121 -0.132 RESID 40 (F): C 178.739 178.739 177.313 1.426 RESID 40 (F): CA 61.458 61.458 61.610 -0.152 RESID 40 (F): CB 37.571 37.571 38.798 -1.227 RESID 40 (F): H 8.736 8.736 8.879 -0.143 RESID 41 (S): N 114.834 114.834 114.597 0.237 RESID 41 (S): C 175.784 175.784 175.437 0.347 RESID 41 (S): CA 61.979 61.979 60.839 1.140 RESID 41 (S): H 8.329 8.329 8.005 0.324 RESID 42 (A): N 122.458 122.458 122.752 -0.294 RESID 42 (A): C 180.324 180.324 180.211 0.113 RESID 42 (A): CA 54.372 54.372 54.652 -0.280 RESID 42 (A): CB 17.418 17.418 18.880 -1.462 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.441 0.227 RESID 44 (S): C 174.789 174.789 174.243 0.546 RESID 44 (S): CA 57.032 57.032 57.075 -0.043 RESID 44 (S): CB 62.801 62.801 63.066 -0.265 RESID 44 (S): H 7.079 7.079 7.282 -0.203 RESID 45 (E): N 125.622 125.622 123.662 1.960 RESID 45 (E): C 178.227 178.227 177.673 0.554 RESID 45 (E): CA 57.752 57.752 57.546 0.206 RESID 45 (E): CB 28.288 28.288 29.536 -1.248 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.285 3.543 RESID 46 (G): C 174.318 174.318 173.768 0.550 RESID 46 (G): CA 45.438 45.438 45.269 0.169 RESID 46 (G): H 9.212 9.212 8.575 0.637 RESID 47 (A): N 120.284 120.284 124.916 -4.632 RESID 47 (A): C 178.457 178.457 177.292 1.165 RESID 47 (A): CA 52.699 52.699 52.032 0.667 RESID 47 (A): CB 19.291 19.291 19.436 -0.145 RESID 47 (A): H 7.416 7.416 7.511 -0.095 RESID 48 (T): N 109.449 109.449 116.031 -6.582 RESID 48 (T): C 174.625 174.625 174.711 -0.086 RESID 48 (T): CA 59.499 59.499 60.271 -0.772 RESID 48 (T): CB 68.913 68.913 68.434 0.478 RESID 48 (T): H 8.718 8.718 8.055 0.663 RESID 49 (P): C 176.943 176.943 178.478 -1.535 RESID 49 (P): CA 66.751 66.751 66.394 0.357 RESID 49 (P): CB 29.736 29.736 31.616 -1.880 RESID 50 (Q): N 116.424 116.424 117.332 -0.908 RESID 50 (Q): C 178.919 178.919 177.910 1.009 RESID 50 (Q): CA 59.693 59.693 59.036 0.657 RESID 50 (Q): CB 28.084 28.084 27.988 0.096 RESID 50 (Q): H 8.342 8.342 7.903 0.439 RESID 51 (D): N 120.826 120.826 120.743 0.083 RESID 51 (D): C 178.224 178.224 179.030 -0.806 RESID 51 (D): CA 57.228 57.228 57.314 -0.086 RESID 51 (D): CB 40.617 40.617 40.458 0.159 RESID 51 (D): H 7.919 7.919 7.684 0.235 RESID 52 (L): N 120.317 120.317 119.946 0.371 RESID 52 (L): C 178.982 178.982 178.962 0.020 RESID 52 (L): CA 57.690 57.690 58.118 -0.428 RESID 52 (L): CB 39.442 39.442 41.735 -2.293 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.443 0.720 RESID 53 (N): C 178.149 178.149 177.636 0.513 RESID 53 (N): CA 56.040 56.040 56.169 -0.129 RESID 53 (N): CB 36.716 36.716 38.487 -1.771 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.007 2.176 RESID 54 (T): C 177.093 177.093 176.848 0.245 RESID 54 (T): CA 66.747 66.747 66.845 -0.098 RESID 54 (T): CB 67.605 67.605 68.802 -1.197 RESID 54 (T): H 8.362 8.362 8.000 0.362 RESID 55 (M): N 120.374 120.374 120.289 0.085 RESID 55 (M): C 179.477 179.477 179.388 0.089 RESID 55 (M): CA 59.922 59.922 59.550 0.372 RESID 55 (M): CB 32.091 32.091 32.540 -0.449 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.963 0.071 RESID 56 (L): C 178.977 178.977 179.082 -0.105 RESID 56 (L): CA 57.690 57.690 58.171 -0.481 RESID 56 (L): CB 40.223 40.223 41.407 -1.184 RESID 56 (L): H 8.525 8.525 8.055 0.470 RESID 57 (N): N 116.447 116.447 117.462 -1.015 RESID 57 (N): C 177.102 177.102 177.320 -0.218 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.645 -1.155 RESID 57 (N): H 8.375 8.375 8.558 -0.183 RESID 58 (T): N 111.724 111.724 115.052 -3.328 RESID 58 (T): C 174.958 174.958 175.926 -0.968 RESID 58 (T): CA 63.653 63.653 65.268 -1.615 RESID 58 (T): CB 68.986 68.986 69.136 -0.150 RESID 58 (T): H 7.483 7.483 7.827 -0.344 RESID 59 (V): N 120.153 120.153 115.095 5.058 RESID 59 (V): C 175.994 175.994 176.980 -0.986 RESID 59 (V): CA 62.564 62.564 60.504 2.060 RESID 59 (V): CB 30.523 30.523 31.787 -1.264 RESID 59 (V): H 7.307 7.307 7.504 -0.197 RESID 60 (G): N 113.309 113.309 110.660 2.649 RESID 60 (G): C 174.472 174.472 175.311 -0.839 RESID 60 (G): CA 44.892 44.892 47.248 -2.356 RESID 60 (G): H 8.197 8.197 7.552 0.645 RESID 61 (G): N 108.981 108.981 108.478 0.503 RESID 61 (G): C 173.931 173.931 175.401 -1.470 RESID 61 (G): CA 44.938 44.938 46.023 -1.085 RESID 61 (G): H 8.205 8.205 8.382 -0.177 RESID 62 (H): N 119.423 119.423 122.252 -2.829 RESID 62 (H): CA 55.375 55.375 56.046 -0.671 RESID 62 (H): CB 28.338 28.338 27.823 0.515 RESID 62 (H): H 8.249 8.249 7.797 0.452 RESID 63 (Q): N 120.112 120.112 125.010 -4.898 RESID 63 (Q): C 178.619 178.619 177.559 1.060 RESID 63 (Q): CA 60.016 60.016 59.667 0.349 RESID 63 (Q): CB 27.470 27.470 28.952 -1.482 RESID 63 (Q): H 8.312 8.312 7.935 0.377 RESID 64 (A): N 122.070 122.070 121.965 0.105 RESID 64 (A): C 180.645 180.645 179.301 1.344 RESID 64 (A): CA 54.363 54.363 54.923 -0.560 RESID 64 (A): CB 16.830 16.830 17.980 -1.150 RESID 64 (A): H 8.646 8.646 8.474 0.172 RESID 65 (A): N 122.101 122.101 121.849 0.252 RESID 65 (A): C 179.165 179.165 179.231 -0.066 RESID 65 (A): CA 54.323 54.323 54.901 -0.578 RESID 65 (A): CB 17.403 17.403 18.444 -1.041 RESID 65 (A): H 7.938 7.938 8.240 -0.302 RESID 66 (M): N 115.922 115.922 118.951 -3.029 RESID 66 (M): C 179.437 179.437 178.048 1.389 RESID 66 (M): CA 56.210 56.210 58.991 -2.781 RESID 66 (M): CB 29.680 29.680 32.570 -2.890 RESID 66 (M): H 8.328 8.328 8.478 -0.150 RESID 67 (Q): N 120.598 120.598 119.346 1.252 RESID 67 (Q): C 178.374 178.374 178.209 0.165 RESID 67 (Q): CA 58.420 58.420 59.201 -0.781 RESID 67 (Q): CB 26.882 26.882 28.825 -1.943 RESID 67 (Q): H 8.174 8.174 8.240 -0.066 RESID 68 (M): N 119.693 119.693 118.679 1.014 RESID 68 (M): C 179.669 179.669 178.937 0.732 RESID 68 (M): CA 58.406 58.406 57.689 0.717 RESID 68 (M): CB 31.717 31.717 31.875 -0.158 RESID 68 (M): H 7.557 7.557 7.743 -0.186 RESID 69 (L): N 123.248 123.248 120.062 3.186 RESID 69 (L): C 178.454 178.454 178.936 -0.482 RESID 69 (L): CA 58.521 58.521 58.019 0.502 RESID 69 (L): CB 40.712 40.712 41.148 -0.436 RESID 69 (L): H 8.287 8.287 8.482 -0.195 RESID 70 (K): N 119.528 119.528 120.204 -0.676 RESID 70 (K): C 178.891 178.891 178.745 0.146 RESID 70 (K): CA 59.369 59.369 60.224 -0.855 RESID 70 (K): CB 30.800 30.800 32.262 -1.462 RESID 70 (K): H 8.306 8.306 8.354 -0.048 RESID 71 (E): N 119.059 119.059 117.770 1.289 RESID 71 (E): C 179.464 179.464 179.355 0.109 RESID 71 (E): CA 59.103 59.103 59.167 -0.064 RESID 71 (E): CB 28.395 28.395 29.203 -0.808 RESID 71 (E): H 8.163 8.163 7.939 0.224 RESID 72 (T): N 117.976 117.976 117.642 0.334 RESID 72 (T): C 175.916 175.916 176.448 -0.532 RESID 72 (T): CA 66.907 66.907 67.311 -0.404 RESID 72 (T): CB 68.163 68.163 68.749 -0.585 RESID 72 (T): H 7.794 7.794 7.727 0.067 RESID 73 (I): N 122.293 122.293 121.376 0.917 RESID 73 (I): C 176.844 176.844 177.588 -0.744 RESID 73 (I): CA 65.347 65.347 66.058 -0.711 RESID 73 (I): CB 37.020 37.020 37.901 -0.881 RESID 73 (I): H 8.260 8.260 8.512 -0.252 RESID 74 (N): N 116.956 116.956 117.649 -0.693 RESID 74 (N): C 178.642 178.642 177.436 1.206 RESID 74 (N): CA 55.588 55.588 56.549 -0.961 RESID 74 (N): CB 37.023 37.023 38.347 -1.324 RESID 74 (N): H 8.165 8.165 8.528 -0.363 RESID 75 (E): N 122.128 122.128 120.319 1.809 RESID 75 (E): C 179.549 179.549 178.642 0.907 RESID 75 (E): CA 58.896 58.896 59.322 -0.426 RESID 75 (E): CB 28.408 28.408 29.411 -1.003 RESID 75 (E): H 7.915 7.915 7.870 0.045 RESID 76 (E): N 120.857 120.857 118.724 2.133 RESID 76 (E): C 179.419 179.419 178.456 0.963 RESID 76 (E): CA 57.647 57.647 58.306 -0.659 RESID 76 (E): CB 26.078 26.078 28.368 -2.290 RESID 76 (E): H 8.090 8.090 8.106 -0.016 RESID 77 (A): N 124.318 124.318 121.298 3.020 RESID 77 (A): C 178.886 178.886 179.580 -0.694 RESID 77 (A): CA 54.437 54.437 54.875 -0.438 RESID 77 (A): CB 16.640 16.640 17.986 -1.346 RESID 77 (A): H 8.246 8.246 7.944 0.302 RESID 78 (A): N 119.667 119.667 120.184 -0.517 RESID 78 (A): C 181.374 181.374 180.213 1.161 RESID 78 (A): CA 54.261 54.261 54.700 -0.438 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.683 -0.244 RESID 79 (E): N 121.472 121.472 119.453 2.019 RESID 79 (E): C 178.435 178.435 178.323 0.112 RESID 79 (E): CA 58.099 58.099 58.758 -0.659 RESID 79 (E): CB 28.086 28.086 29.269 -1.183 RESID 79 (E): H 7.696 7.696 7.732 -0.036 RESID 80 (W): N 121.572 121.572 122.919 -1.347 RESID 80 (W): C 179.617 179.617 177.914 1.703 RESID 80 (W): CA 61.361 61.361 60.678 0.683 RESID 80 (W): CB 28.839 28.839 29.678 -0.839 RESID 80 (W): H 8.413 8.413 8.851 -0.438 RESID 81 (D): N 120.002 120.002 118.804 1.198 RESID 81 (D): C 178.558 178.558 178.349 0.209 RESID 81 (D): CA 57.136 57.136 56.834 0.302 RESID 81 (D): CB 38.951 38.951 40.379 -1.428 RESID 81 (D): H 8.161 8.161 8.178 -0.017 RESID 82 (R): N 121.010 121.010 118.658 2.352 RESID 82 (R): C 178.218 178.218 178.668 -0.450 RESID 82 (R): CA 58.773 58.773 58.192 0.581 RESID 82 (R): CB 29.605 29.605 29.989 -0.384 RESID 82 (R): H 7.766 7.766 7.394 0.372 RESID 83 (L): N 117.107 117.107 117.668 -0.561 RESID 83 (L): C 176.303 176.303 176.770 -0.467 RESID 83 (L): CA 54.728 54.728 56.475 -1.747 RESID 83 (L): CB 41.570 41.570 42.367 -0.797 RESID 83 (L): H 7.525 7.525 7.700 -0.175 RESID 84 (H): N 117.358 117.358 115.724 1.634 RESID 84 (H): CA 52.667 52.667 52.741 -0.074 RESID 84 (H): CB 26.492 26.492 28.773 -2.281 RESID 84 (H): H 7.603 7.603 7.703 -0.100 RESID 85 (P): C 177.121 177.121 176.726 0.395 RESID 85 (P): CA 62.693 62.693 62.463 0.230 RESID 85 (P): CB 30.970 30.970 32.232 -1.262 RESID 86 (V): N 121.059 121.059 120.024 1.035 RESID 86 (V): C 176.303 176.303 175.391 0.912 RESID 86 (V): CA 61.702 61.702 62.637 -0.935 RESID 86 (V): CB 31.957 31.957 32.212 -0.255 RESID 86 (V): H 8.126 8.126 8.252 -0.126 RESID 87 (H): N 125.415 125.415 125.581 -0.166 RESID 87 (H): CA 55.425 55.425 55.553 -0.128 RESID 87 (H): CB 29.192 29.192 30.913 -1.721 RESID 87 (H): H 8.746 8.746 8.465 0.281 RESID 88 (A): N 127.648 127.648 128.243 -0.595 RESID 88 (A): C 177.480 177.480 177.891 -0.411 RESID 88 (A): CA 51.855 51.855 52.536 -0.681 RESID 88 (A): CB 18.400 18.400 19.475 -1.075 RESID 88 (A): H 8.377 8.377 8.467 -0.090 RESID 89 (G): N 109.302 109.302 109.001 0.301 RESID 89 (G): C 171.236 171.236 172.921 -1.685 RESID 89 (G): CA 43.948 43.948 44.072 -0.124 RESID 89 (G): H 7.929 7.929 8.203 -0.274 RESID 90 (P): C 176.953 176.953 176.212 0.741 RESID 90 (P): CA 62.511 62.511 62.558 -0.047 RESID 90 (P): CB 31.228 31.228 32.474 -1.246 RESID 91 (I): N 122.181 122.181 122.083 0.098 RESID 91 (I): C 175.776 175.776 176.124 -0.348 RESID 91 (I): CA 59.711 59.711 59.757 -0.046 RESID 91 (I): CB 37.679 37.679 37.864 -0.185 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.599 0.147 RESID 92 (A): C 175.049 175.049 176.946 -1.897 RESID 92 (A): CA 50.054 50.054 50.916 -0.862 RESID 92 (A): CB 17.059 17.059 18.503 -1.444 RESID 92 (A): H 8.260 8.260 8.360 -0.100 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.455 -0.875 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.737 8.538 RESID 94 (G): C 174.269 174.269 173.889 0.380 RESID 94 (G): CA 44.895 44.895 44.932 -0.037 RESID 94 (G): H 8.610 8.610 8.136 0.474 RESID 95 (Q): N 120.052 120.052 118.526 1.526 RESID 95 (Q): C 175.195 175.195 175.140 0.055 RESID 95 (Q): CA 54.175 54.175 54.339 -0.164 RESID 95 (Q): CB 28.925 28.925 31.454 -2.529 RESID 95 (Q): H 7.785 7.785 7.888 -0.103 RESID 96 (M): N 121.572 121.572 120.218 1.354 RESID 96 (M): C 176.072 176.072 175.434 0.638 RESID 96 (M): CA 54.297 54.297 54.259 0.038 RESID 96 (M): CB 33.491 33.491 35.090 -1.599 RESID 96 (M): H 8.414 8.414 8.394 0.020 RESID 97 (R): N 123.907 123.907 126.869 -2.962 RESID 97 (R): C 174.875 174.875 175.853 -0.978 RESID 97 (R): CA 54.851 54.851 56.553 -1.702 RESID 97 (R): CB 29.102 29.102 31.465 -2.363 RESID 97 (R): H 8.664 8.664 8.579 0.085 RESID 98 (E): N 123.482 123.482 125.040 -1.558 RESID 98 (E): C 174.698 174.698 175.177 -0.479 RESID 98 (E): CA 53.830 53.830 54.865 -1.035 RESID 98 (E): CB 28.870 28.870 29.763 -0.893 RESID 98 (E): H 8.642 8.642 8.730 -0.088 RESID 99 (P): C 177.311 177.311 176.538 0.773 RESID 99 (P): CA 62.255 62.255 62.051 0.204 RESID 100 (R): N 122.208 122.208 120.594 1.614 RESID 100 (R): C 178.541 178.541 178.558 -0.017 RESID 100 (R): CA 52.801 52.801 55.186 -2.385 RESID 100 (R): CB 29.642 29.642 31.802 -2.160 RESID 100 (R): H 9.697 9.697 8.635 1.062 RESID 101 (G): N 117.170 117.170 109.276 7.894 RESID 101 (G): C 176.082 176.082 176.106 -0.024 RESID 101 (G): CA 48.020 48.020 47.398 0.622 RESID 101 (G): H 11.573 11.573 9.241 2.332 RESID 102 (S): N 115.094 115.094 115.580 -0.486 RESID 102 (S): C 176.937 176.937 175.826 1.111 RESID 102 (S): CA 60.434 60.434 61.150 -0.716 RESID 102 (S): CB 61.273 61.273 62.279 -1.006 RESID 102 (S): H 9.196 9.196 8.429 0.767 RESID 103 (D): N 123.328 123.328 123.802 -0.474 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.047 -0.612 RESID 103 (D): CB 40.620 40.620 40.386 0.234 RESID 103 (D): H 7.310 7.310 7.360 -0.050 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.522 -3.802 RESID 104 (I): CA 65.307 65.307 64.016 1.291 RESID 104 (I): CB 35.733 35.733 37.451 -1.718 RESID 104 (I): H 7.372 7.372 7.463 -0.091 RESID 105 (A): N 112.554 112.554 118.251 -5.697 RESID 105 (A): C 177.247 177.247 177.573 -0.326 RESID 105 (A): CA 50.100 50.100 51.635 -1.535 RESID 105 (A): CB 17.583 17.583 19.135 -1.552 RESID 105 (A): H 6.904 6.904 7.556 -0.652 RESID 106 (G): N 102.538 102.538 106.871 -4.333 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.269 -0.371 RESID 107 (T): N 113.544 113.544 114.899 -1.355 RESID 107 (T): C 177.016 177.016 175.793 1.223 RESID 107 (T): CA 63.516 63.516 64.991 -1.475 RESID 107 (T): CB 68.163 68.163 68.910 -0.747 RESID 107 (T): H 8.163 8.163 7.930 0.233 RESID 108 (T): N 106.573 106.573 111.986 -5.413 RESID 108 (T): C 173.268 173.268 173.982 -0.714 RESID 108 (T): CA 60.605 60.605 61.758 -1.153 RESID 108 (T): CB 68.841 68.841 69.755 -0.914 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 116.147 -3.611 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.691 1.204 RESID 109 (S): H 7.060 7.060 7.918 -0.858 RESID 110 (T): N 113.004 113.004 116.824 -3.820 RESID 110 (T): C 175.876 175.876 175.446 0.430 RESID 110 (T): CA 59.162 59.162 61.653 -2.491 RESID 110 (T): CB 70.769 70.769 70.233 0.536 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.660 -2.693 RESID 111 (L): C 178.174 178.174 178.378 -0.204 RESID 111 (L): CA 56.860 56.860 57.995 -1.135 RESID 111 (L): CB 39.984 39.984 41.592 -1.608 RESID 111 (L): H 8.741 8.741 8.604 0.137 RESID 112 (Q): N 116.024 116.024 117.833 -1.809 RESID 112 (Q): C 179.694 179.694 177.919 1.775 RESID 112 (Q): CA 59.104 59.104 59.693 -0.589 RESID 112 (Q): CB 26.831 26.831 27.739 -0.908 RESID 112 (Q): H 8.081 8.081 8.730 -0.649 RESID 113 (E): N 121.141 121.141 118.620 2.521 RESID 113 (E): C 177.759 177.759 179.051 -1.292 RESID 113 (E): CA 58.358 58.358 59.326 -0.968 RESID 113 (E): CB 28.283 28.283 28.668 -0.385 RESID 113 (E): H 7.593 7.593 8.478 -0.885 RESID 114 (Q): N 118.198 118.198 119.630 -1.432 RESID 114 (Q): C 178.242 178.242 178.773 -0.531 RESID 114 (Q): CA 59.583 59.583 59.397 0.186 RESID 114 (Q): CB 26.944 26.944 28.901 -1.956 RESID 114 (Q): H 7.933 7.933 8.206 -0.273 RESID 115 (I): N 118.448 118.448 120.040 -1.592 RESID 115 (I): C 179.560 179.560 178.148 1.412 RESID 115 (I): CA 65.155 65.155 64.940 0.215 RESID 115 (I): CB 37.279 37.279 37.725 -0.446 RESID 115 (I): H 8.568 8.568 8.627 -0.059 RESID 116 (G): N 111.302 111.302 107.981 3.321 RESID 116 (G): C 176.050 176.050 176.782 -0.732 RESID 116 (G): CA 46.771 46.771 46.911 -0.140 RESID 116 (G): H 8.091 8.091 8.211 -0.120 RESID 117 (W): N 121.876 121.876 123.466 -1.590 RESID 117 (W): C 178.942 178.942 178.241 0.701 RESID 117 (W): CA 61.621 61.621 59.688 1.933 RESID 117 (W): CB 26.857 26.857 29.299 -2.442 RESID 117 (W): H 8.199 8.199 8.042 0.157 RESID 118 (M): N 116.528 116.528 117.684 -1.156 RESID 118 (M): C 177.384 177.384 177.268 0.116 RESID 118 (M): CA 59.275 59.275 58.837 0.438 RESID 118 (M): CB 33.959 33.959 33.050 0.909 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 109.348 -4.312 RESID 119 (T): C 173.698 173.698 174.459 -0.761 RESID 119 (T): CA 60.667 60.667 61.497 -0.830 RESID 119 (T): CB 69.513 69.513 69.628 -0.115 RESID 119 (T): H 7.840 7.840 7.842 -0.002 RESID 120 (H): N 123.828 123.828 123.742 0.086 RESID 120 (H): CA 56.865 56.865 57.127 -0.262 RESID 120 (H): CB 28.064 28.064 31.153 -3.089 RESID 120 (H): H 7.160 7.160 7.759 -0.599 RESID 121 (N): N 119.862 119.862 120.506 -0.644 RESID 121 (N): C 172.676 172.676 173.904 -1.228 RESID 121 (N): CA 48.832 48.832 51.164 -2.332 RESID 121 (N): CB 39.097 39.097 38.420 0.677 RESID 121 (N): H 7.310 7.310 7.596 -0.286 RESID 123 (P): C 177.534 177.534 176.288 1.246 RESID 123 (P): CA 63.741 63.741 63.288 0.453 RESID 123 (P): CB 31.775 31.775 32.222 -0.447 RESID 124 (I): N 122.925 122.925 122.346 0.579 RESID 124 (I): C 176.283 176.283 174.700 1.583 RESID 124 (I): CA 58.730 58.730 58.054 0.676 RESID 124 (I): CB 37.233 37.233 38.399 -1.166 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.951 -0.083 RESID 125 (P): CA 62.385 62.385 62.002 0.383 RESID 125 (P): CB 27.782 27.782 30.039 -2.257 RESID 126 (V): N 116.272 116.272 119.087 -2.815 RESID 126 (V): C 176.584 176.584 177.213 -0.629 RESID 126 (V): CA 65.369 65.369 65.528 -0.159 RESID 126 (V): CB 29.835 29.835 30.652 -0.817 RESID 126 (V): H 8.968 8.968 8.041 0.927 RESID 127 (G): N 106.453 106.453 108.293 -1.840 RESID 127 (G): C 174.703 174.703 175.627 -0.924 RESID 127 (G): CA 46.759 46.759 47.242 -0.483 RESID 127 (G): H 7.649 7.649 8.353 -0.704 RESID 128 (E): N 121.659 121.659 122.051 -0.392 RESID 128 (E): C 179.564 179.564 178.787 0.777 RESID 128 (E): CA 57.803 57.803 58.970 -1.167 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.080 1.439 RESID 129 (I): C 176.160 176.160 177.311 -1.151 RESID 129 (I): CA 64.796 64.796 64.952 -0.156 RESID 129 (I): CB 37.048 37.048 37.566 -0.518 RESID 129 (I): H 7.994 7.994 7.932 0.062 RESID 130 (Y): N 117.160 117.160 119.462 -2.302 RESID 130 (Y): C 178.253 178.253 177.084 1.169 RESID 130 (Y): CA 55.169 55.169 59.827 -4.658 RESID 130 (Y): CB 35.832 35.832 37.795 -1.963 RESID 130 (Y): H 7.161 7.161 7.632 -0.471 RESID 131 (K): N 116.788 116.788 119.496 -2.708 RESID 131 (K): C 177.725 177.725 178.567 -0.842 RESID 131 (K): CA 59.987 59.987 59.771 0.216 RESID 131 (K): CB 31.065 31.065 32.158 -1.093 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.654 -1.628 RESID 132 (R): C 179.174 179.174 178.755 0.419 RESID 132 (R): CA 59.443 59.443 59.576 -0.133 RESID 132 (R): CB 28.352 28.352 30.016 -1.664 RESID 132 (R): H 7.443 7.443 7.769 -0.326 RESID 133 (W): N 122.221 122.221 118.548 3.673 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.964 57.964 58.848 -0.884 RESID 133 (W): CB 28.473 28.473 28.594 -0.121 RESID 133 (W): H 7.838 7.838 7.540 0.298 RESID 134 (I): N 119.651 119.651 120.010 -0.359 RESID 134 (I): C 178.206 178.206 178.265 -0.059 RESID 134 (I): CA 64.967 64.967 65.785 -0.818 RESID 134 (I): CB 36.899 36.899 37.462 -0.563 RESID 134 (I): H 8.356 8.356 7.912 0.444 RESID 135 (I): N 121.563 121.563 120.016 1.547 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.746 65.746 65.370 0.376 RESID 135 (I): CB 36.587 36.587 37.688 -1.101 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.913 1.997 RESID 136 (L): C 180.667 180.667 178.841 1.826 RESID 136 (L): CA 58.362 58.362 58.043 0.319 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.300 108.300 106.763 1.537 RESID 137 (G): C 175.559 175.559 176.139 -0.580 RESID 137 (G): CA 47.114 47.114 47.160 -0.046 RESID 137 (G): H 8.104 8.104 7.995 0.108 RESID 138 (L): N 123.101 123.101 122.553 0.548 RESID 138 (L): C 178.850 178.850 178.633 0.217 RESID 138 (L): CA 57.568 57.568 57.746 -0.178 RESID 138 (L): CB 40.986 40.986 41.592 -0.605 RESID 138 (L): H 9.333 9.333 8.329 1.004 RESID 139 (N): N 117.852 117.852 117.660 0.192 RESID 139 (N): C 177.742 177.742 177.359 0.383 RESID 139 (N): CA 56.533 56.533 56.532 0.001 RESID 139 (N): CB 38.540 38.540 38.356 0.184 RESID 139 (N): H 8.600 8.600 8.324 0.276 RESID 140 (K): N 119.693 119.693 120.531 -0.838 RESID 140 (K): C 178.941 178.941 179.065 -0.124 RESID 140 (K): CA 59.532 59.532 58.476 1.056 RESID 140 (K): CB 31.590 31.590 32.000 -0.410 RESID 140 (K): H 7.498 7.498 7.564 -0.066 RESID 141 (I): N 120.496 120.496 120.505 -0.009 RESID 141 (I): C 178.242 178.242 177.531 0.711 RESID 141 (I): CA 64.715 64.715 65.572 -0.857 RESID 141 (I): CB 37.361 37.361 38.070 -0.709 RESID 141 (I): H 7.830 7.830 7.846 -0.016 RESID 142 (V): N 118.907 118.907 120.930 -2.023 RESID 142 (V): C 178.837 178.837 177.632 1.205 RESID 142 (V): CA 65.073 65.073 66.292 -1.219 RESID 142 (V): CB 30.815 30.815 31.938 -1.123 RESID 142 (V): H 8.405 8.405 8.290 0.115 RESID 143 (R): N 118.053 118.053 117.694 0.359 RESID 143 (R): C 177.905 177.905 179.115 -1.210 RESID 143 (R): CA 57.985 57.985 59.083 -1.098 RESID 143 (R): CB 29.022 29.022 30.159 -1.137 RESID 143 (R): H 7.497 7.497 8.057 -0.560 RESID 144 (M): N 117.938 117.938 118.917 -0.979 RESID 144 (M): C 177.038 177.038 177.009 0.029 RESID 144 (M): CA 57.002 57.002 58.255 -1.253 RESID 144 (M): CB 31.937 31.937 33.625 -1.688 RESID 144 (M): H 7.794 7.794 7.629 0.165 RESID 145 (Y): N 117.996 117.996 121.049 -3.053 RESID 145 (Y): C 175.823 175.823 173.691 2.132 RESID 145 (Y): CA 58.392 58.392 56.150 2.242 RESID 145 (Y): CB 38.055 38.055 36.676 1.379 RESID 145 (Y): H 7.957 7.957 8.003 -0.046 RESID 146 (S): N 117.703 117.703 121.034 -3.331 RESID 146 (S): CA 55.843 55.843 57.614 -1.771 RESID 146 (S): CB 62.819 62.819 63.549 -0.730 RESID 146 (S): H 7.816 7.816 7.611 0.205 RESID 147 (P): C 177.307 177.307 176.293 1.014 RESID 147 (P): CA 62.982 62.982 62.693 0.289 RESID 147 (P): CB 31.105 31.105 32.334 -1.229 RESID 148 (T): N 114.189 114.189 111.996 2.193 RESID 148 (T): C 174.384 174.384 173.353 1.031 RESID 148 (T): CA 61.754 61.754 61.161 0.593 RESID 148 (T): CB 69.126 69.126 70.155 -1.029 RESID 148 (T): H 8.243 8.243 8.232 0.011 RESID 149 (S): N 118.039 118.039 117.329 0.710 RESID 149 (S): C 176.049 176.049 173.039 3.010 RESID 149 (S): CA 57.084 57.084 58.052 -0.968 RESID 149 (S): CB 63.773 63.773 64.106 -0.333 RESID 149 (S): H 8.209 8.209 8.450 -0.241 RESID 150 (I): N 123.218 123.218 125.002 -1.784 RESID 150 (I): C 175.838 175.838 174.782 1.056 RESID 150 (I): CA 61.409 61.409 61.440 -0.031 RESID 150 (I): CB 37.304 37.304 37.285 0.019 RESID 150 (I): H 8.462 8.462 8.672 -0.210 RESID 151 (L): N 120.025 120.025 123.093 -3.068 RESID 151 (L): C 177.716 177.716 177.046 0.670 RESID 151 (L): CA 56.064 56.064 57.586 -1.522 RESID 151 (L): CB 40.557 40.557 42.139 -1.582 RESID 151 (L): H 7.571 7.571 8.307 -0.736 RESID 152 (D): N 116.908 116.908 114.171 2.737 RESID 152 (D): C 175.895 175.895 175.320 0.575 RESID 152 (D): CA 53.746 53.746 53.168 0.578 RESID 152 (D): CB 41.286 41.286 40.253 1.033 RESID 152 (D): H 7.630 7.630 8.311 -0.681 RESID 153 (I): N 122.319 122.319 123.920 -1.601 RESID 153 (I): C 173.853 173.853 174.806 -0.953 RESID 153 (I): CA 59.638 59.638 60.875 -1.237 RESID 153 (I): CB 34.747 34.747 35.859 -1.112 RESID 153 (I): H 7.403 7.403 7.380 0.023 RESID 154 (R): N 124.387 124.387 126.258 -1.871 RESID 154 (R): C 175.827 175.827 175.089 0.738 RESID 154 (R): CA 53.765 53.765 54.003 -0.238 RESID 154 (R): CB 31.680 31.680 32.749 -1.069 RESID 154 (R): H 8.139 8.139 7.907 0.232 RESID 155 (Q): N 127.249 127.249 125.582 1.667 RESID 155 (Q): C 177.138 177.138 176.289 0.849 RESID 155 (Q): CA 55.402 55.402 56.202 -0.800 RESID 155 (Q): CB 26.369 26.369 29.026 -2.657 RESID 155 (Q): H 7.672 7.672 7.668 0.004 RESID 156 (G): N 116.938 116.938 113.561 3.377 RESID 156 (G): C 173.487 173.487 174.863 -1.376 RESID 156 (G): CA 44.636 44.636 43.389 1.246 RESID 156 (G): H 9.758 9.758 9.009 0.749 RESID 157 (P): C 177.032 177.032 177.400 -0.368 RESID 157 (P): CA 65.230 65.230 64.677 0.553 RESID 157 (P): CB 29.734 29.734 32.169 -2.434 RESID 158 (K): N 115.461 115.461 117.213 -1.752 RESID 158 (K): C 175.647 175.647 175.745 -0.098 RESID 158 (K): CA 53.583 53.583 55.134 -1.551 RESID 158 (K): CB 31.253 31.253 33.091 -1.838 RESID 158 (K): H 8.450 8.450 8.012 0.438 RESID 159 (E): N 126.095 126.095 122.043 4.052 RESID 159 (E): C 174.613 174.613 174.754 -0.141 RESID 159 (E): CA 53.043 53.043 53.715 -0.672 RESID 159 (E): CB 30.960 30.960 30.255 0.705 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.970 0.595 RESID 160 (P): CA 62.981 62.981 63.226 -0.245 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.884 3.403 RESID 161 (F): C 176.802 176.802 176.915 -0.113 RESID 161 (F): CA 62.535 62.535 62.413 0.122 RESID 161 (F): CB 38.448 38.448 39.764 -1.317 RESID 161 (F): H 9.394 9.394 9.168 0.226 RESID 162 (R): N 116.012 116.012 117.519 -1.507 RESID 162 (R): C 177.306 177.306 177.815 -0.509 RESID 162 (R): CA 59.309 59.309 59.118 0.191 RESID 162 (R): CB 28.973 28.973 29.023 -0.050 RESID 162 (R): H 8.971 8.971 8.279 0.692 RESID 163 (D): N 119.311 119.311 120.230 -0.919 RESID 163 (D): C 178.200 178.200 177.688 0.512 RESID 163 (D): CA 56.674 56.674 56.520 0.154 RESID 163 (D): CB 39.404 39.404 40.738 -1.334 RESID 163 (D): H 6.904 6.904 7.736 -0.832 RESID 164 (Y): N 124.751 124.751 121.795 2.956 RESID 164 (Y): C 175.827 175.827 177.620 -1.793 RESID 164 (Y): CA 59.022 59.022 60.893 -1.871 RESID 164 (Y): CB 37.334 37.334 38.229 -0.895 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.888 1.563 RESID 165 (V): C 177.809 177.809 177.714 0.095 RESID 165 (V): CA 65.890 65.890 66.818 -0.928 RESID 165 (V): CB 30.516 30.516 31.099 -0.583 RESID 165 (V): H 8.199 8.199 7.984 0.215 RESID 166 (D): N 117.911 117.911 119.454 -1.543 RESID 166 (D): C 178.810 178.810 178.607 0.203 RESID 166 (D): CA 57.211 57.211 57.407 -0.196 RESID 166 (D): CB 40.419 40.419 40.601 -0.182 RESID 166 (D): H 7.436 7.436 7.770 -0.334 RESID 167 (R): N 119.417 119.417 119.480 -0.063 RESID 167 (R): C 178.956 178.956 178.685 0.271 RESID 167 (R): CA 59.500 59.500 59.022 0.478 RESID 167 (R): CB 29.748 29.748 29.823 -0.075 RESID 167 (R): H 7.846 7.846 7.926 -0.080 RESID 168 (F): N 124.802 124.802 121.480 3.322 RESID 168 (F): C 177.173 177.173 177.062 0.111 RESID 168 (F): CA 61.738 61.738 61.878 -0.140 RESID 168 (F): CB 38.397 38.397 38.764 -0.367 RESID 168 (F): H 8.937 8.937 8.570 0.367 RESID 169 (Y): N 116.773 116.773 119.567 -2.794 RESID 169 (Y): C 178.933 178.933 177.297 1.636 RESID 169 (Y): CA 62.795 62.795 61.646 1.149 RESID 169 (Y): CB 36.463 36.463 38.560 -2.097 RESID 169 (Y): H 8.588 8.588 8.719 -0.131 RESID 170 (K): N 121.137 121.137 119.582 1.555 RESID 170 (K): C 179.460 179.460 178.961 0.499 RESID 170 (K): CA 59.469 59.469 59.829 -0.360 RESID 170 (K): CB 31.416 31.416 32.304 -0.888 RESID 170 (K): H 8.188 8.188 8.333 -0.145 RESID 171 (T): N 117.164 117.164 116.311 0.853 RESID 171 (T): C 175.757 175.757 176.552 -0.795 RESID 171 (T): CA 65.985 65.985 66.204 -0.219 RESID 171 (T): CB 67.866 67.866 68.669 -0.803 RESID 171 (T): H 7.593 7.593 7.850 -0.257 RESID 172 (L): N 122.652 122.652 122.639 0.013 RESID 172 (L): C 178.272 178.272 178.121 0.151 RESID 172 (L): CA 57.093 57.093 57.458 -0.365 RESID 172 (L): CB 41.061 41.061 41.404 -0.343 RESID 172 (L): H 7.822 7.822 8.071 -0.249 RESID 173 (R): N 116.836 116.836 117.777 -0.941 RESID 173 (R): C 177.861 177.861 177.705 0.156 RESID 173 (R): CA 57.454 57.454 57.932 -0.478 RESID 173 (R): CB 28.836 28.836 29.450 -0.614 RESID 173 (R): H 7.868 7.868 7.908 -0.040 RESID 174 (A): N 122.072 122.072 118.664 3.408 RESID 174 (A): C 178.754 178.754 177.281 1.473 RESID 174 (A): CA 53.140 53.140 52.315 0.825 RESID 174 (A): CB 17.696 17.696 19.130 -1.434 RESID 174 (A): H 7.502 7.502 7.243 0.259 RESID 175 (E): N 118.608 118.608 119.322 -0.714 RESID 175 (E): CA 56.862 56.862 55.583 1.279 RESID 175 (E): CB 29.061 29.061 30.539 -1.478 RESID 175 (E): H 7.891 7.891 7.400 0.491 RESID 176 (Q): C 176.010 176.010 174.697 1.313 RESID 176 (Q): CA 55.871 55.871 54.959 0.912 RESID 176 (Q): CB 27.612 27.612 27.095 0.517 RESID 177 (A): N 123.211 123.211 125.034 -1.823 RESID 177 (A): C 177.935 177.935 175.780 2.155 RESID 177 (A): CA 52.492 52.492 50.871 1.621 RESID 177 (A): CB 18.267 18.267 21.312 -3.045 RESID 177 (A): H 7.910 7.910 7.810 0.100 RESID 178 (S): N 114.405 114.405 114.374 0.031 RESID 178 (S): C 174.829 174.829 176.482 -1.653 RESID 178 (S): CA 57.818 57.818 58.030 -0.212 RESID 178 (S): CB 63.324 63.324 64.390 -1.066 RESID 178 (S): H 8.050 8.050 8.387 -0.337 RESID 179 (Q): N 121.601 121.601 122.660 -1.059 RESID 179 (Q): CA 56.477 56.477 59.106 -2.629 RESID 179 (Q): CB 28.612 28.612 28.679 -0.067 RESID 179 (Q): H 8.387 8.387 8.953 -0.566 RESID 182 (K): C 177.038 177.038 178.907 -1.869 RESID 183 (N): N 119.440 119.440 118.920 0.520 RESID 183 (N): C 175.535 175.535 177.107 -1.572 RESID 183 (N): CA 53.510 53.510 56.071 -2.561 RESID 183 (N): CB 38.063 38.063 38.293 -0.230 RESID 183 (N): H 8.361 8.361 8.320 0.041 RESID 184 (A): N 123.874 123.874 122.137 1.737 RESID 184 (A): C 178.395 178.395 179.473 -1.078 RESID 184 (A): CA 53.252 53.252 55.105 -1.853 RESID 184 (A): CB 18.013 18.013 18.314 -0.301 RESID 184 (A): H 8.113 8.113 7.639 0.474 RESID 185 (A): N 122.374 122.374 121.268 1.106 RESID 185 (A): C 179.011 179.011 179.407 -0.396 RESID 185 (A): CA 52.991 52.991 55.605 -2.614 RESID 185 (A): CB 17.509 17.509 18.464 -0.955 RESID 185 (A): H 8.228 8.228 7.873 0.355 RESID 186 (T): N 114.868 114.868 111.403 3.465 RESID 186 (T): C 175.524 175.524 176.607 -1.083 RESID 186 (T): CA 64.805 64.805 65.924 -1.119 RESID 186 (T): CB 68.599 68.599 68.826 -0.227 RESID 186 (T): H 8.065 8.065 8.027 0.038 RESID 187 (E): N 120.429 120.429 121.083 -0.654 RESID 187 (E): C 177.966 177.966 177.781 0.185 RESID 187 (E): CA 59.121 59.121 58.613 0.508 RESID 187 (E): CB 28.388 28.388 30.301 -1.913 RESID 187 (E): H 8.501 8.501 8.169 0.332 RESID 188 (T): N 113.138 113.138 110.002 3.136 RESID 188 (T): C 176.432 176.432 175.882 0.550 RESID 188 (T): CA 64.518 64.518 63.384 1.134 RESID 188 (T): CB 68.412 68.412 70.465 -2.053 RESID 188 (T): H 7.655 7.655 8.195 -0.540 RESID 189 (L): N 123.675 123.675 124.823 -1.148 RESID 189 (L): C 177.464 177.464 177.728 -0.264 RESID 189 (L): CA 57.020 57.020 58.025 -1.005 RESID 189 (L): CB 41.061 41.061 41.795 -0.734 RESID 189 (L): H 7.774 7.774 7.794 -0.020 RESID 190 (L): N 119.986 119.986 119.362 0.624 RESID 190 (L): C 180.380 180.380 177.862 2.518 RESID 190 (L): CA 57.020 57.020 57.350 -0.330 RESID 190 (L): CB 40.622 40.622 41.253 -0.631 RESID 190 (L): H 7.555 7.555 7.637 -0.082 RESID 191 (V): N 117.204 117.204 114.641 2.563 RESID 191 (V): C 177.419 177.419 178.821 -1.402 RESID 191 (V): CA 65.633 65.633 65.387 0.246 RESID 191 (V): CB 30.956 30.956 31.709 -0.753 RESID 191 (V): H 7.362 7.362 7.449 -0.087 RESID 192 (Q): N 117.410 117.410 121.353 -3.943 RESID 192 (Q): C 177.688 177.688 177.719 -0.031 RESID 192 (Q): CA 58.390 58.390 58.568 -0.178 RESID 192 (Q): CB 27.993 27.993 28.628 -0.635 RESID 192 (Q): H 7.833 7.833 8.575 -0.742 RESID 193 (N): N 115.828 115.828 115.284 0.544 RESID 193 (N): C 174.885 174.885 173.962 0.923 RESID 193 (N): CA 52.412 52.412 52.776 -0.364 RESID 193 (N): CB 37.762 37.762 39.207 -1.445 RESID 193 (N): H 7.754 7.754 8.441 -0.687 RESID 194 (A): N 124.973 124.973 122.556 2.417 RESID 194 (A): C 175.707 175.707 176.798 -1.091 RESID 194 (A): CA 51.299 51.299 51.938 -0.639 RESID 194 (A): CB 17.899 17.899 19.632 -1.733 RESID 194 (A): H 7.223 7.223 7.467 -0.244 RESID 195 (N): N 119.681 119.681 119.723 -0.042 RESID 195 (N): C 172.979 172.979 175.368 -2.389 RESID 195 (N): CA 50.977 50.977 52.215 -1.238 RESID 195 (N): CB 34.826 34.826 37.660 -2.834 RESID 195 (N): H 8.998 8.998 8.217 0.781 RESID 196 (P): C 178.957 178.957 178.170 0.787 RESID 196 (P): CA 66.313 66.313 66.031 0.283 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.243 -0.271 RESID 197 (D): C 179.114 179.114 178.267 0.847 RESID 197 (D): CA 56.882 56.882 56.298 0.584 RESID 197 (D): CB 40.323 40.323 40.732 -0.409 RESID 197 (D): H 7.626 7.626 9.189 -1.563 RESID 198 (C): N 116.920 116.920 120.026 -3.106 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.541 1.571 RESID 198 (C): CB 27.065 27.065 27.717 -0.652 RESID 198 (C): H 8.484 8.484 7.999 0.485 RESID 199 (K): N 122.047 122.047 121.156 0.891 RESID 199 (K): C 178.115 178.115 178.578 -0.463 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.385 -1.011 RESID 199 (K): H 9.403 9.403 8.597 0.806 RESID 200 (T): N 113.368 113.368 112.650 0.718 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.417 -1.245 RESID 202 (L): C 180.658 180.658 178.977 1.681 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.410 0.954 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.905 0.392 RESID 203 (K): CB 30.704 30.704 32.576 -1.872 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.034 -0.525 RESID 204 (A): C 178.811 178.811 177.611 1.200 RESID 204 (A): CA 52.929 52.929 51.784 1.145 RESID 204 (A): CB 17.493 17.493 19.328 -1.835 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.264 -1.698 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.116 1.774 RESID 205 (L): CB 41.396 41.396 42.806 -1.410 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.536 -2.559 RESID 206 (G): C 171.732 171.732 175.023 -3.291 RESID 206 (G): CA 43.912 43.912 44.321 -0.409 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.597 0.506 RESID 207 (P): CA 63.017 63.017 63.922 -0.906 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.984 3.006 RESID 208 (G): C 174.548 174.548 173.581 0.967 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.923 -1.252 RESID 209 (A): C 177.737 177.737 177.458 0.279 RESID 209 (A): CA 52.003 52.003 52.456 -0.453 RESID 209 (A): CB 18.649 18.649 19.467 -0.818 RESID 209 (A): H 7.060 7.060 7.811 -0.751 RESID 210 (T): N 113.573 113.573 118.776 -5.203 RESID 210 (T): C 175.876 175.876 175.918 -0.042 RESID 210 (T): CA 59.969 59.969 61.243 -1.274 RESID 210 (T): CB 70.921 70.921 70.071 0.850 RESID 210 (T): H 8.509 8.509 7.812 0.697 RESID 211 (L): N 122.818 122.818 125.827 -3.009 RESID 211 (L): C 179.156 179.156 178.395 0.761 RESID 211 (L): CA 57.717 57.717 58.338 -0.621 RESID 211 (L): CB 40.094 40.094 41.517 -1.423 RESID 211 (L): H 8.808 8.808 8.734 0.074 RESID 212 (E): N 117.954 117.954 118.410 -0.456 RESID 212 (E): C 179.562 179.562 178.976 0.586 RESID 212 (E): CA 59.912 59.912 60.115 -0.203 RESID 212 (E): CB 28.175 28.175 28.844 -0.669 RESID 212 (E): H 8.486 8.486 8.954 -0.468 RESID 213 (E): N 120.923 120.923 119.134 1.789 RESID 213 (E): C 180.145 180.145 179.224 0.921 RESID 213 (E): CA 59.008 59.008 59.333 -0.325 RESID 213 (E): CB 28.702 28.702 29.331 -0.629 RESID 213 (E): H 7.686 7.686 7.444 0.242 RESID 214 (M): N 120.367 120.367 119.090 1.277 RESID 214 (M): C 177.479 177.479 178.418 -0.939 RESID 214 (M): CA 59.799 59.799 59.751 0.048 RESID 214 (M): CB 32.189 32.189 32.682 -0.493 RESID 214 (M): H 8.438 8.438 8.444 -0.006 RESID 215 (M): N 117.265 117.265 119.342 -2.077 RESID 215 (M): C 179.727 179.727 178.177 1.550 RESID 215 (M): CA 58.940 58.940 58.431 0.509 RESID 215 (M): CB 31.807 31.807 32.054 -0.247 RESID 215 (M): H 8.680 8.680 8.402 0.278 RESID 216 (T): N 117.065 117.065 115.202 1.863 RESID 216 (T): C 176.723 176.723 177.235 -0.512 RESID 216 (T): CA 66.075 66.075 66.773 -0.698 RESID 216 (T): CB 68.120 68.120 68.685 -0.565 RESID 216 (T): H 8.238 8.238 8.009 0.229 RESID 217 (A): N 123.284 123.284 124.568 -1.284 RESID 217 (A): C 179.598 179.598 178.602 0.996 RESID 217 (A): CA 54.428 54.428 54.427 0.001 RESID 217 (A): CB 18.026 18.026 18.532 -0.506 RESID 217 (A): H 7.900 7.900 8.177 -0.277 RESID 218 (C): N 111.318 111.318 116.311 -4.993 RESID 218 (C): C 175.569 175.569 174.060 1.509 RESID 218 (C): CA 59.945 59.945 57.882 2.063 RESID 218 (C): CB 27.627 27.627 28.196 -0.569 RESID 218 (C): H 7.318 7.318 7.662 -0.344 RESID 219 (Q): N 122.549 122.549 121.560 0.989 RESID 219 (Q): C 176.515 176.515 176.312 0.203 RESID 219 (Q): CA 57.863 57.863 57.314 0.549 RESID 219 (Q): CB 27.685 27.685 28.913 -1.228 RESID 219 (Q): H 7.437 7.437 7.433 0.004 RESID 220 (G): N 110.115 110.115 113.994 -3.879 RESID 220 (G): C 174.546 174.546 174.046 0.500 RESID 220 (G): CA 44.931 44.931 45.422 -0.491 RESID 220 (G): H 8.555 8.555 8.703 -0.148 N HA C CA CB H RESID 3 (V): -0.367 ----- -0.297 -1.848 -2.178 -0.118 RESID 4 (Q): 0.715 ----- 1.019 0.157 -0.826 -0.257 RESID 5 (N): 0.969 ----- 0.035 -3.442 -0.918 -0.070 RESID 6 (L): -2.855 ----- 1.367 -0.248 -1.427 -0.462 RESID 7 (Q): -1.579 ----- -0.083 0.251 -0.496 -0.453 RESID 8 (G): 0.640 ----- 0.240 -0.068 ----- 0.464 RESID 9 (Q): 1.047 ----- -0.322 -1.192 -0.673 -0.182 RESID 10 (M): -1.508 ----- -0.057 -0.609 -0.679 -0.215 RESID 11 (V): -3.597 ----- 0.009 0.284 -1.656 0.050 RESID 12 (H): -1.441 ----- ----- 1.136 0.887 0.159 RESID 13 (Q): -0.986 ----- 0.202 -0.287 0.628 0.127 RESID 14 (A): -2.678 ----- 0.157 -0.476 -1.569 0.063 RESID 15 (I): -0.354 ----- -1.864 -0.256 -0.677 -0.280 RESID 16 (S): 1.211 ----- -0.010 -0.866 -1.179 -0.023 RESID 17 (P): ----- ----- 0.619 -0.446 -0.685 ----- RESID 18 (R): -0.581 ----- 1.072 -0.258 -0.847 0.251 RESID 19 (T): 1.813 ----- -0.813 -1.180 -0.755 0.228 RESID 20 (L): 0.034 ----- -0.270 -0.776 -1.269 -0.455 RESID 21 (N): -1.272 ----- -0.110 -0.878 -0.547 0.182 RESID 22 (A): -1.226 ----- ----- -0.688 -0.716 -0.341 RESID 23 (W): ----- ----- -2.206 -2.082 -0.550 ----- RESID 24 (V): 0.078 ----- 0.426 0.017 -0.546 0.088 RESID 25 (K): -3.460 ----- 0.049 -1.035 -1.538 0.177 RESID 26 (V): ----- ----- -0.341 -1.191 ----- ----- RESID 27 (V): 1.662 ----- 1.251 -0.834 -0.913 -0.140 RESID 28 (E): 1.005 ----- -0.632 -0.494 -0.539 0.605 RESID 29 (E): -2.134 ----- -0.358 -0.069 -0.350 -0.025 RESID 30 (K): -4.099 ----- 0.977 0.927 1.546 0.000 RESID 31 (A): 0.080 ----- -3.042 -2.014 -1.679 0.426 RESID 32 (F): 0.105 ----- 0.403 2.958 -1.379 -0.102 RESID 33 (S): -5.023 ----- -1.461 0.152 -0.287 -0.350 RESID 34 (P): ----- ----- 0.181 0.322 -1.009 ----- RESID 35 (E): 0.489 ----- -1.174 -0.666 0.276 -0.265 RESID 36 (V): -2.553 ----- -1.172 -1.525 -0.545 0.151 RESID 37 (I): -0.943 ----- 0.404 0.024 -1.438 -0.090 RESID 38 (P): ----- ----- 1.346 -1.047 -1.761 ----- RESID 39 (M): -0.780 ----- -1.101 0.039 -0.722 -0.590 RESID 40 (F): -0.132 ----- 1.426 -0.152 -1.227 -0.143 RESID 41 (S): 0.237 ----- 0.347 1.140 ----- 0.324 RESID 42 (A): -0.294 ----- 0.113 -0.280 -1.462 0.274 RESID 44 (S): 0.227 ----- 0.546 -0.043 -0.265 -0.203 RESID 45 (E): 1.960 ----- 0.554 0.206 -1.248 -0.177 RESID 46 (G): 3.543 ----- 0.550 0.169 ----- 0.637 RESID 47 (A): -4.632 ----- 1.165 0.667 -0.145 -0.095 RESID 48 (T): -6.582 ----- -0.086 -0.772 0.478 0.663 RESID 49 (P): ----- ----- -1.535 0.357 -1.880 ----- RESID 50 (Q): -0.908 ----- 1.009 0.657 0.096 0.439 RESID 51 (D): 0.083 ----- -0.806 -0.086 0.159 0.235 RESID 52 (L): 0.371 ----- 0.020 -0.428 -2.293 -0.262 RESID 53 (N): 0.720 ----- 0.513 -0.129 -1.771 0.222 RESID 54 (T): 2.176 ----- 0.245 -0.098 -1.197 0.362 RESID 55 (M): 0.085 ----- 0.089 0.372 -0.449 -0.077 RESID 56 (L): 0.071 ----- -0.105 -0.481 -1.184 0.470 RESID 57 (N): -1.015 ----- -0.218 -1.554 -1.155 -0.183 RESID 58 (T): -3.328 ----- -0.968 -1.615 -0.150 -0.344 RESID 59 (V): 5.058 ----- -0.986 2.060 -1.264 -0.197 RESID 60 (G): 2.649 ----- -0.839 -2.356 ----- 0.645 RESID 61 (G): 0.503 ----- -1.470 -1.085 ----- -0.177 RESID 62 (H): -2.829 ----- ----- -0.671 0.515 0.452 RESID 63 (Q): -4.898 ----- 1.060 0.349 -1.482 0.377 RESID 64 (A): 0.105 ----- 1.344 -0.560 -1.150 0.172 RESID 65 (A): 0.252 ----- -0.066 -0.578 -1.041 -0.302 RESID 66 (M): -3.029 ----- 1.389 -2.781 -2.890 -0.150 RESID 67 (Q): 1.252 ----- 0.165 -0.781 -1.943 -0.066 RESID 68 (M): 1.014 ----- 0.732 0.717 -0.158 -0.186 RESID 69 (L): 3.186 ----- -0.482 0.502 -0.436 -0.195 RESID 70 (K): -0.676 ----- 0.146 -0.855 -1.462 -0.048 RESID 71 (E): 1.289 ----- 0.109 -0.064 -0.808 0.224 RESID 72 (T): 0.334 ----- -0.532 -0.404 -0.585 0.067 RESID 73 (I): 0.917 ----- -0.744 -0.711 -0.881 -0.252 RESID 74 (N): -0.693 ----- 1.206 -0.961 -1.324 -0.363 RESID 75 (E): 1.809 ----- 0.907 -0.426 -1.003 0.045 RESID 76 (E): 2.133 ----- 0.963 -0.659 -2.290 -0.016 RESID 77 (A): 3.020 ----- -0.694 -0.438 -1.346 0.302 RESID 78 (A): -0.517 ----- 1.161 -0.438 -1.472 -0.244 RESID 79 (E): 2.019 ----- 0.112 -0.659 -1.183 -0.036 RESID 80 (W): -1.347 ----- 1.703 0.683 -0.839 -0.438 RESID 81 (D): 1.198 ----- 0.209 0.302 -1.428 -0.017 RESID 82 (R): 2.352 ----- -0.450 0.581 -0.384 0.372 RESID 83 (L): -0.561 ----- -0.467 -1.747 -0.797 -0.175 RESID 84 (H): 1.634 ----- ----- -0.074 -2.281 -0.100 RESID 85 (P): ----- ----- 0.395 0.230 -1.262 ----- RESID 86 (V): 1.035 ----- 0.912 -0.935 -0.255 -0.126 RESID 87 (H): -0.166 ----- ----- -0.128 -1.721 0.281 RESID 88 (A): -0.595 ----- -0.411 -0.681 -1.075 -0.090 RESID 89 (G): 0.301 ----- -1.685 -0.124 ----- -0.274 RESID 90 (P): ----- ----- 0.741 -0.047 -1.246 ----- RESID 91 (I): 0.098 ----- -0.348 -0.046 -0.185 0.042 RESID 92 (A): 0.147 ----- -1.897 -0.862 -1.444 -0.100 RESID 93 (P): ----- ----- 0.983 -0.875 -1.247 ----- RESID 94 (G): 8.538 ----- 0.380 -0.037 ----- 0.474 RESID 95 (Q): 1.526 ----- 0.055 -0.164 -2.529 -0.103 RESID 96 (M): 1.354 ----- 0.638 0.038 -1.599 0.020 RESID 97 (R): -2.962 ----- -0.978 -1.702 -2.363 0.085 RESID 98 (E): -1.558 ----- -0.479 -1.035 -0.893 -0.088 RESID 99 (P): ----- ----- 0.773 0.204 ----- ----- RESID 100 (R): 1.614 ----- -0.017 -2.385 -2.160 1.062 RESID 101 (G): 7.894 ----- -0.024 0.622 ----- 2.332 RESID 102 (S): -0.486 ----- 1.111 -0.716 -1.006 0.767 RESID 103 (D): -0.474 ----- 1.714 -0.612 0.234 -0.050 RESID 104 (I): 7.074 ----- -3.802 1.291 -1.718 -0.091 RESID 105 (A): -5.697 ----- -0.326 -1.535 -1.552 -0.652 RESID 106 (G): -4.333 ----- -1.768 -0.816 ----- -0.371 RESID 107 (T): -1.355 ----- 1.223 -1.475 -0.747 0.233 RESID 108 (T): -5.413 ----- -0.714 -1.153 -0.914 -0.520 RESID 109 (S): -3.611 ----- 0.912 -3.588 1.204 -0.858 RESID 110 (T): -3.820 ----- 0.430 -2.491 0.536 0.457 RESID 111 (L): -2.693 ----- -0.204 -1.135 -1.608 0.137 RESID 112 (Q): -1.809 ----- 1.775 -0.589 -0.908 -0.649 RESID 113 (E): 2.521 ----- -1.292 -0.968 -0.385 -0.885 RESID 114 (Q): -1.432 ----- -0.531 0.186 -1.956 -0.273 RESID 115 (I): -1.592 ----- 1.412 0.215 -0.446 -0.059 RESID 116 (G): 3.321 ----- -0.732 -0.140 ----- -0.120 RESID 117 (W): -1.590 ----- 0.701 1.933 -2.442 0.157 RESID 118 (M): -1.156 ----- 0.116 0.438 0.909 0.097 RESID 119 (T): -4.312 ----- -0.761 -0.830 -0.115 -0.002 RESID 120 (H): 0.086 ----- ----- -0.262 -3.089 -0.599 RESID 121 (N): -0.644 ----- -1.228 -2.332 0.677 -0.286 RESID 123 (P): ----- ----- 1.246 0.453 -0.447 ----- RESID 124 (I): 0.579 ----- 1.583 0.676 -1.166 -0.376 RESID 125 (P): ----- ----- -0.083 0.383 -2.257 ----- RESID 126 (V): -2.815 ----- -0.629 -0.159 -0.817 0.927 RESID 127 (G): -1.840 ----- -0.924 -0.483 ----- -0.704 RESID 128 (E): -0.392 ----- 0.777 -1.167 -1.051 -0.077 RESID 129 (I): 1.439 ----- -1.151 -0.156 -0.518 0.062 RESID 130 (Y): -2.302 ----- 1.169 -4.658 -1.963 -0.471 RESID 131 (K): -2.708 ----- -0.842 0.216 -1.093 0.075 RESID 132 (R): -1.628 ----- 0.419 -0.133 -1.664 -0.326 RESID 133 (W): 3.673 ----- -0.528 -0.884 -0.121 0.298 RESID 134 (I): -0.359 ----- -0.059 -0.818 -0.563 0.444 RESID 135 (I): 1.547 ----- 0.373 0.376 -1.101 0.596 RESID 136 (L): 1.997 ----- 1.826 0.319 -1.096 -0.022 RESID 137 (G): 1.537 ----- -0.580 -0.046 ----- 0.108 RESID 138 (L): 0.548 ----- 0.217 -0.178 -0.605 1.004 RESID 139 (N): 0.192 ----- 0.383 0.001 0.184 0.276 RESID 140 (K): -0.838 ----- -0.124 1.056 -0.410 -0.066 RESID 141 (I): -0.009 ----- 0.711 -0.857 -0.709 -0.016 RESID 142 (V): -2.023 ----- 1.205 -1.219 -1.123 0.115 RESID 143 (R): 0.359 ----- -1.210 -1.098 -1.137 -0.560 RESID 144 (M): -0.979 ----- 0.029 -1.253 -1.688 0.165 RESID 145 (Y): -3.053 ----- 2.132 2.242 1.379 -0.046 RESID 146 (S): -3.331 ----- ----- -1.771 -0.730 0.205 RESID 147 (P): ----- ----- 1.014 0.289 -1.229 ----- RESID 148 (T): 2.193 ----- 1.031 0.593 -1.029 0.011 RESID 149 (S): 0.710 ----- 3.010 -0.968 -0.333 -0.241 RESID 150 (I): -1.784 ----- 1.056 -0.031 0.019 -0.210 RESID 151 (L): -3.068 ----- 0.670 -1.522 -1.582 -0.736 RESID 152 (D): 2.737 ----- 0.575 0.578 1.033 -0.681 RESID 153 (I): -1.601 ----- -0.953 -1.237 -1.112 0.023 RESID 154 (R): -1.871 ----- 0.738 -0.238 -1.069 0.232 RESID 155 (Q): 1.667 ----- 0.849 -0.800 -2.657 0.004 RESID 156 (G): 3.377 ----- -1.376 1.246 ----- 0.749 RESID 157 (P): ----- ----- -0.368 0.553 -2.434 ----- RESID 158 (K): -1.752 ----- -0.098 -1.551 -1.838 0.438 RESID 159 (E): 4.052 ----- -0.141 -0.672 0.705 -0.618 RESID 160 (P): ----- ----- 0.595 -0.245 -0.572 ----- RESID 161 (F): 3.403 ----- -0.113 0.122 -1.317 0.226 RESID 162 (R): -1.507 ----- -0.509 0.191 -0.050 0.692 RESID 163 (D): -0.919 ----- 0.512 0.154 -1.334 -0.832 RESID 164 (Y): 2.956 ----- -1.793 -1.871 -0.895 -0.080 RESID 165 (V): 1.563 ----- 0.095 -0.928 -0.583 0.215 RESID 166 (D): -1.543 ----- 0.203 -0.196 -0.182 -0.334 RESID 167 (R): -0.063 ----- 0.271 0.478 -0.075 -0.080 RESID 168 (F): 3.322 ----- 0.111 -0.140 -0.367 0.367 RESID 169 (Y): -2.794 ----- 1.636 1.149 -2.097 -0.131 RESID 170 (K): 1.555 ----- 0.499 -0.360 -0.888 -0.145 RESID 171 (T): 0.853 ----- -0.795 -0.219 -0.803 -0.257 RESID 172 (L): 0.013 ----- 0.151 -0.365 -0.343 -0.249 RESID 173 (R): -0.941 ----- 0.156 -0.478 -0.614 -0.040 RESID 174 (A): 3.408 ----- 1.473 0.825 -1.434 0.259 RESID 175 (E): -0.714 ----- ----- 1.279 -1.478 0.491 RESID 176 (Q): ----- ----- 1.313 0.912 0.517 ----- RESID 177 (A): -1.823 ----- 2.155 1.621 -3.045 0.100 RESID 178 (S): 0.031 ----- -1.653 -0.212 -1.066 -0.337 RESID 179 (Q): -1.059 ----- ----- -2.629 -0.067 -0.566 RESID 182 (K): ----- ----- -1.869 ----- ----- ----- RESID 183 (N): 0.520 ----- -1.572 -2.561 -0.230 0.041 RESID 184 (A): 1.737 ----- -1.078 -1.853 -0.301 0.474 RESID 185 (A): 1.106 ----- -0.396 -2.614 -0.955 0.355 RESID 186 (T): 3.465 ----- -1.083 -1.119 -0.227 0.038 RESID 187 (E): -0.654 ----- 0.185 0.508 -1.913 0.332 RESID 188 (T): 3.136 ----- 0.550 1.134 -2.053 -0.540 RESID 189 (L): -1.148 ----- -0.264 -1.005 -0.734 -0.020 RESID 190 (L): 0.624 ----- 2.518 -0.330 -0.631 -0.082 RESID 191 (V): 2.563 ----- -1.402 0.246 -0.753 -0.087 RESID 192 (Q): -3.943 ----- -0.031 -0.178 -0.635 -0.742 RESID 193 (N): 0.544 ----- 0.923 -0.364 -1.445 -0.687 RESID 194 (A): 2.417 ----- -1.091 -0.639 -1.733 -0.244 RESID 195 (N): -0.042 ----- -2.389 -1.238 -2.834 0.781 RESID 196 (P): ----- ----- 0.787 0.283 -0.610 ----- RESID 197 (D): -0.271 ----- 0.847 0.584 -0.409 -1.563 RESID 198 (C): -3.106 ----- 0.546 1.571 -0.652 0.485 RESID 199 (K): 0.891 ----- -0.463 0.854 -1.011 0.806 RESID 200 (T): 0.718 ----- -0.140 0.455 -0.105 -0.188 RESID 201 (I): 0.996 ----- 0.117 -0.005 -0.587 -0.342 RESID 202 (L): -1.245 ----- 1.681 -0.628 -0.448 -0.083 RESID 203 (K): 0.954 ----- 1.247 0.392 -1.872 -0.048 RESID 204 (A): -0.525 ----- 1.200 1.145 -1.835 -0.344 RESID 205 (L): -1.698 ----- 0.981 1.774 -1.410 0.135 RESID 206 (G): -2.559 ----- -3.291 -0.409 ----- -0.994 RESID 207 (P): ----- ----- 0.506 -0.906 -1.162 ----- RESID 208 (G): 3.006 ----- 0.967 0.462 ----- 0.369 RESID 209 (A): -1.252 ----- 0.279 -0.453 -0.818 -0.751 RESID 210 (T): -5.203 ----- -0.042 -1.274 0.850 0.697 RESID 211 (L): -3.009 ----- 0.761 -0.621 -1.423 0.074 RESID 212 (E): -0.456 ----- 0.586 -0.203 -0.669 -0.468 RESID 213 (E): 1.789 ----- 0.921 -0.325 -0.629 0.242 RESID 214 (M): 1.277 ----- -0.939 0.048 -0.493 -0.006 RESID 215 (M): -2.077 ----- 1.550 0.509 -0.247 0.278 RESID 216 (T): 1.863 ----- -0.512 -0.698 -0.565 0.229 RESID 217 (A): -1.284 ----- 0.996 0.001 -0.506 -0.277 RESID 218 (C): -4.993 ----- 1.509 2.063 -0.569 -0.344 RESID 219 (Q): 0.989 ----- 0.203 0.549 -1.228 0.004 RESID 220 (G): -3.879 ----- 0.500 -0.491 ----- -0.148 DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 196 Average Difference: 0.169 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 206 Average Difference: -0.094 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 214 Average Difference: 0.340 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 196 Average Difference: 0.929 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 196 Average Difference: 0.008 +/- 0.429 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.088 4.703 RESID 2 (I): C 175.063 175.063 174.694 0.369 RESID 2 (I): CA 60.065 60.065 59.780 0.285 RESID 2 (I): CB 36.867 36.867 41.203 -4.336 RESID 2 (I): H 8.831 8.831 8.022 0.809 RESID 3 (V): N 123.354 123.354 123.735 -0.381 RESID 3 (V): C 173.617 173.617 173.909 -0.292 RESID 3 (V): CA 58.823 58.823 60.684 -1.861 RESID 3 (V): CB 34.329 34.329 36.494 -2.165 RESID 3 (V): H 8.860 8.860 8.975 -0.115 RESID 4 (Q): N 122.481 122.481 121.785 0.696 RESID 4 (Q): C 176.888 176.888 175.857 1.031 RESID 4 (Q): CA 54.550 54.550 54.404 0.146 RESID 4 (Q): CB 29.830 29.830 30.640 -0.809 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.962 0.985 RESID 5 (N): C 177.119 177.119 177.099 0.020 RESID 5 (N): CA 50.735 50.735 54.177 -3.442 RESID 5 (N): CB 38.044 38.044 38.977 -0.933 RESID 5 (N): H 8.826 8.826 8.788 0.038 RESID 6 (L): N 119.183 119.183 122.083 -2.900 RESID 6 (L): C 178.117 178.117 176.820 1.297 RESID 6 (L): CA 56.988 56.988 57.225 -0.237 RESID 6 (L): CB 40.486 40.486 41.916 -1.430 RESID 6 (L): H 8.105 8.105 8.563 -0.458 RESID 7 (Q): N 116.388 116.388 117.964 -1.576 RESID 7 (Q): C 176.227 176.227 176.279 -0.052 RESID 7 (Q): CA 55.791 55.791 55.590 0.201 RESID 7 (Q): CB 27.704 27.704 28.352 -0.648 RESID 7 (Q): H 7.501 7.501 7.955 -0.455 RESID 8 (G): N 108.183 108.183 107.581 0.602 RESID 8 (G): C 174.173 174.173 173.921 0.252 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.558 0.468 RESID 9 (Q): N 120.487 120.487 119.450 1.037 RESID 9 (Q): C 175.131 175.131 175.449 -0.318 RESID 9 (Q): CA 53.886 53.886 55.080 -1.194 RESID 9 (Q): CB 28.735 28.735 29.401 -0.666 RESID 9 (Q): H 7.851 7.851 8.032 -0.181 RESID 10 (M): N 121.210 121.210 122.713 -1.503 RESID 10 (M): C 175.932 175.932 175.996 -0.064 RESID 10 (M): CA 53.785 53.785 54.326 -0.541 RESID 10 (M): CB 30.347 30.347 31.004 -0.657 RESID 10 (M): H 8.400 8.400 8.613 -0.213 RESID 11 (V): N 120.416 120.416 123.995 -3.579 RESID 11 (V): C 174.205 174.205 174.196 0.009 RESID 11 (V): CA 59.235 59.235 58.968 0.267 RESID 11 (V): CB 34.596 34.596 36.264 -1.668 RESID 11 (V): H 9.040 9.040 8.989 0.051 RESID 12 (H): N 121.909 121.909 123.419 -1.510 RESID 12 (H): CA 56.870 56.870 55.628 1.242 RESID 12 (H): CB 31.668 31.668 30.766 0.902 RESID 12 (H): H 8.642 8.642 8.472 0.170 RESID 13 (Q): N 126.082 126.082 127.037 -0.955 RESID 13 (Q): C 173.720 173.720 173.509 0.211 RESID 13 (Q): CA 53.626 53.626 53.876 -0.250 RESID 13 (Q): CB 31.475 31.475 30.825 0.650 RESID 13 (Q): H 7.896 7.896 7.790 0.106 RESID 14 (A): N 125.781 125.781 128.404 -2.623 RESID 14 (A): C 178.131 178.131 177.979 0.152 RESID 14 (A): CA 51.739 51.739 52.218 -0.479 RESID 14 (A): CB 18.009 18.009 19.587 -1.578 RESID 14 (A): H 8.247 8.247 8.141 0.106 RESID 15 (I): N 121.877 121.877 122.212 -0.335 RESID 15 (I): C 174.650 174.650 176.526 -1.876 RESID 15 (I): CA 61.603 61.603 61.882 -0.279 RESID 15 (I): CB 37.613 37.613 38.293 -0.680 RESID 15 (I): H 8.202 8.202 8.474 -0.272 RESID 16 (S): N 123.697 123.697 122.469 1.228 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.700 -0.864 RESID 16 (S): CB 63.057 63.057 64.238 -1.181 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.149 0.678 RESID 17 (P): CA 64.869 64.869 65.229 -0.360 RESID 17 (P): CB 31.142 31.142 31.866 -0.724 RESID 18 (R): N 116.504 116.504 116.563 -0.059 RESID 18 (R): C 179.351 179.351 178.677 0.674 RESID 18 (R): CA 58.833 58.833 59.212 -0.379 RESID 18 (R): CB 28.926 28.926 29.552 -0.626 RESID 18 (R): H 7.897 7.897 7.640 0.257 RESID 19 (T): N 119.908 119.908 118.764 1.144 RESID 19 (T): C 175.817 175.817 176.528 -0.711 RESID 19 (T): CA 65.762 65.762 66.850 -1.089 RESID 19 (T): CB 67.762 67.762 68.464 -0.702 RESID 19 (T): H 7.618 7.618 7.388 0.230 RESID 20 (L): N 121.346 121.346 121.314 0.032 RESID 20 (L): C 178.591 178.591 178.870 -0.279 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.600 -1.269 RESID 21 (N): C 177.526 177.526 177.632 -0.106 RESID 21 (N): CA 55.679 55.679 56.591 -0.912 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.334 0.183 RESID 22 (A): N 122.526 122.526 123.747 -1.221 RESID 22 (A): CA 54.428 54.428 55.117 -0.689 RESID 22 (A): CB 17.409 17.409 18.127 -0.718 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.110 -2.204 RESID 23 (W): CA 58.122 58.122 60.200 -2.078 RESID 23 (W): CB 29.341 29.341 29.893 -0.552 RESID 24 (V): N 118.480 118.480 118.392 0.088 RESID 24 (V): C 178.306 178.306 177.877 0.429 RESID 24 (V): CA 66.097 66.097 66.070 0.027 RESID 24 (V): CB 30.675 30.675 31.220 -0.544 RESID 24 (V): H 8.221 8.221 8.133 0.088 RESID 25 (K): N 118.035 118.035 121.502 -3.467 RESID 25 (K): C 178.704 178.704 178.652 0.052 RESID 25 (K): CA 58.386 58.386 59.420 -1.034 RESID 25 (K): CB 30.792 30.792 32.331 -1.539 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.825 -0.356 RESID 26 (V): CA 65.601 65.601 66.785 -1.184 RESID 27 (V): N 120.533 120.533 118.882 1.651 RESID 27 (V): C 179.017 179.017 177.771 1.246 RESID 27 (V): CA 65.302 65.302 66.142 -0.840 RESID 27 (V): CB 29.846 29.846 30.757 -0.911 RESID 27 (V): H 7.246 7.246 7.390 -0.144 RESID 28 (E): N 119.999 119.999 118.976 1.023 RESID 28 (E): C 178.548 178.548 179.180 -0.632 RESID 28 (E): CA 58.829 58.829 59.328 -0.499 RESID 28 (E): CB 28.996 28.996 29.537 -0.541 RESID 28 (E): H 8.163 8.163 7.559 0.604 RESID 29 (E): N 116.358 116.358 118.500 -2.142 RESID 29 (E): C 178.425 178.425 178.793 -0.368 RESID 29 (E): CA 58.042 58.042 58.112 -0.070 RESID 29 (E): CB 29.953 29.953 30.302 -0.349 RESID 29 (E): H 8.002 8.002 8.030 -0.028 RESID 30 (K): N 115.943 115.943 120.079 -4.136 RESID 30 (K): C 176.723 176.723 175.753 0.970 RESID 30 (K): CA 54.979 54.979 54.093 0.886 RESID 30 (K): CB 31.428 31.428 29.907 1.521 RESID 30 (K): H 8.310 8.310 8.314 -0.004 RESID 31 (A): N 123.665 123.665 123.605 0.060 RESID 31 (A): C 174.015 174.015 177.102 -3.087 RESID 31 (A): CA 52.642 52.642 54.720 -2.078 RESID 31 (A): CB 16.588 16.588 18.402 -1.814 RESID 31 (A): H 7.781 7.781 7.382 0.399 RESID 32 (F): N 113.862 113.862 113.927 -0.065 RESID 32 (F): C 174.661 174.661 174.198 0.463 RESID 32 (F): CA 57.609 57.609 54.774 2.835 RESID 32 (F): CB 36.578 36.578 38.108 -1.530 RESID 32 (F): H 7.179 7.179 7.465 -0.286 RESID 33 (S): N 114.864 114.864 120.027 -5.163 RESID 33 (S): C 173.330 173.330 174.471 -1.141 RESID 33 (S): CA 56.575 56.575 56.871 -0.296 RESID 33 (S): CB 62.710 62.710 62.459 0.251 RESID 33 (S): H 7.105 7.105 7.439 -0.334 RESID 34 (P): C 178.587 178.587 178.399 0.188 RESID 34 (P): CA 65.758 65.758 65.410 0.348 RESID 34 (P): CB 30.853 30.853 31.852 -0.999 RESID 35 (E): N 116.240 116.240 115.738 0.502 RESID 35 (E): C 177.344 177.344 178.504 -1.160 RESID 35 (E): CA 58.325 58.325 59.022 -0.697 RESID 35 (E): CB 28.896 28.896 28.636 0.260 RESID 35 (E): H 8.506 8.506 8.752 -0.246 RESID 36 (V): N 117.206 117.206 119.731 -2.525 RESID 36 (V): C 176.812 176.812 177.982 -1.170 RESID 36 (V): CA 64.643 64.643 66.145 -1.502 RESID 36 (V): CB 30.708 30.708 31.241 -0.533 RESID 36 (V): H 8.179 8.179 8.014 0.165 RESID 37 (I): N 119.576 119.576 120.522 -0.946 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.266 0.028 RESID 37 (I): CB 34.031 34.031 35.463 -1.432 RESID 37 (I): H 7.438 7.438 7.522 -0.084 RESID 38 (P): C 180.208 180.208 178.860 1.348 RESID 38 (P): CA 64.991 64.991 66.037 -1.046 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.200 -0.787 RESID 39 (M): C 177.328 177.328 178.422 -1.094 RESID 39 (M): CA 57.774 57.774 57.778 -0.004 RESID 39 (M): CB 31.107 31.107 31.854 -0.747 RESID 39 (M): H 7.024 7.024 7.610 -0.586 RESID 40 (F): N 120.989 120.989 121.116 -0.127 RESID 40 (F): C 178.739 178.739 177.319 1.420 RESID 40 (F): CA 61.458 61.458 61.592 -0.134 RESID 40 (F): CB 37.571 37.571 38.791 -1.220 RESID 40 (F): H 8.736 8.736 8.880 -0.144 RESID 41 (S): N 114.834 114.834 114.592 0.242 RESID 41 (S): C 175.784 175.784 175.439 0.345 RESID 41 (S): CA 61.979 61.979 60.839 1.141 RESID 41 (S): H 8.329 8.329 8.000 0.329 RESID 42 (A): N 122.458 122.458 122.752 -0.294 RESID 42 (A): C 180.324 180.324 180.208 0.116 RESID 42 (A): CA 54.372 54.372 54.654 -0.282 RESID 42 (A): CB 17.418 17.418 18.876 -1.458 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.411 0.257 RESID 44 (S): C 174.789 174.789 174.243 0.546 RESID 44 (S): CA 57.032 57.032 57.078 -0.046 RESID 44 (S): CB 62.801 62.801 63.056 -0.255 RESID 44 (S): H 7.079 7.079 7.282 -0.203 RESID 45 (E): N 125.622 125.622 123.674 1.948 RESID 45 (E): C 178.227 178.227 177.672 0.555 RESID 45 (E): CA 57.752 57.752 57.548 0.204 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.295 3.533 RESID 46 (G): C 174.318 174.318 173.763 0.555 RESID 46 (G): CA 45.438 45.438 45.265 0.173 RESID 46 (G): H 9.212 9.212 8.576 0.636 RESID 47 (A): N 120.284 120.284 124.903 -4.619 RESID 47 (A): C 178.457 178.457 177.283 1.174 RESID 47 (A): CA 52.699 52.699 52.031 0.668 RESID 47 (A): CB 19.291 19.291 19.437 -0.146 RESID 47 (A): H 7.416 7.416 7.509 -0.093 RESID 48 (T): N 109.449 109.449 115.997 -6.548 RESID 48 (T): C 174.625 174.625 174.713 -0.088 RESID 48 (T): CA 59.499 59.499 60.267 -0.769 RESID 48 (T): CB 68.913 68.913 68.434 0.479 RESID 48 (T): H 8.718 8.718 8.037 0.681 RESID 49 (P): C 176.943 176.943 178.501 -1.558 RESID 49 (P): CA 66.751 66.751 66.308 0.443 RESID 49 (P): CB 29.736 29.736 31.658 -1.922 RESID 50 (Q): N 116.424 116.424 117.314 -0.890 RESID 50 (Q): C 178.919 178.919 177.966 0.953 RESID 50 (Q): CA 59.693 59.693 59.019 0.674 RESID 50 (Q): CB 28.084 28.084 28.005 0.079 RESID 50 (Q): H 8.342 8.342 8.342 -0.000 RESID 51 (D): N 120.826 120.826 120.766 0.060 RESID 51 (D): C 178.224 178.224 179.027 -0.803 RESID 51 (D): CA 57.228 57.228 57.320 -0.092 RESID 51 (D): CB 40.617 40.617 40.455 0.162 RESID 51 (D): H 7.919 7.919 7.678 0.241 RESID 52 (L): N 120.317 120.317 119.899 0.418 RESID 52 (L): C 178.982 178.982 178.927 0.055 RESID 52 (L): CA 57.690 57.690 58.132 -0.442 RESID 52 (L): CB 39.442 39.442 41.740 -2.298 RESID 52 (L): H 8.039 8.039 8.297 -0.258 RESID 53 (N): N 118.163 118.163 117.433 0.730 RESID 53 (N): C 178.149 178.149 177.607 0.542 RESID 53 (N): CA 56.040 56.040 56.143 -0.103 RESID 53 (N): CB 36.716 36.716 38.448 -1.732 RESID 53 (N): H 8.595 8.595 8.374 0.221 RESID 54 (T): N 120.183 120.183 118.029 2.154 RESID 54 (T): C 177.093 177.093 176.858 0.235 RESID 54 (T): CA 66.747 66.747 66.841 -0.094 RESID 54 (T): CB 67.605 67.605 68.794 -1.189 RESID 54 (T): H 8.362 8.362 7.995 0.367 RESID 55 (M): N 120.374 120.374 120.280 0.094 RESID 55 (M): C 179.477 179.477 179.387 0.090 RESID 55 (M): CA 59.922 59.922 59.550 0.373 RESID 55 (M): CB 32.091 32.091 32.541 -0.450 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.978 0.056 RESID 56 (L): C 178.977 178.977 179.081 -0.104 RESID 56 (L): CA 57.690 57.690 58.170 -0.480 RESID 56 (L): CB 40.223 40.223 41.410 -1.187 RESID 56 (L): H 8.525 8.525 8.054 0.471 RESID 57 (N): N 116.447 116.447 117.456 -1.009 RESID 57 (N): C 177.102 177.102 177.332 -0.230 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.648 -1.158 RESID 57 (N): H 8.375 8.375 8.554 -0.179 RESID 58 (T): N 111.724 111.724 115.020 -3.296 RESID 58 (T): C 174.958 174.958 175.926 -0.968 RESID 58 (T): CA 63.653 63.653 65.271 -1.618 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.825 -0.342 RESID 59 (V): N 120.153 120.153 115.091 5.062 RESID 59 (V): C 175.994 175.994 176.987 -0.993 RESID 59 (V): CA 62.564 62.564 60.508 2.056 RESID 59 (V): CB 30.523 30.523 31.794 -1.271 RESID 59 (V): H 7.307 7.307 7.505 -0.198 RESID 60 (G): N 113.309 113.309 110.660 2.649 RESID 60 (G): C 174.472 174.472 175.304 -0.832 RESID 60 (G): CA 44.892 44.892 47.254 -2.362 RESID 60 (G): H 8.197 8.197 7.552 0.645 RESID 61 (G): N 108.981 108.981 108.478 0.503 RESID 61 (G): C 173.931 173.931 175.381 -1.450 RESID 61 (G): CA 44.938 44.938 46.006 -1.068 RESID 61 (G): H 8.205 8.205 8.382 -0.177 RESID 62 (H): N 119.423 119.423 122.187 -2.764 RESID 62 (H): CA 55.375 55.375 55.969 -0.594 RESID 62 (H): CB 28.338 28.338 27.724 0.614 RESID 62 (H): H 8.249 8.249 7.782 0.467 RESID 63 (Q): N 120.112 120.112 124.982 -4.870 RESID 63 (Q): C 178.619 178.619 177.557 1.062 RESID 63 (Q): CA 60.016 60.016 59.672 0.344 RESID 63 (Q): CB 27.470 27.470 28.945 -1.475 RESID 63 (Q): H 8.312 8.312 7.939 0.373 RESID 64 (A): N 122.070 122.070 121.962 0.108 RESID 64 (A): C 180.645 180.645 179.307 1.338 RESID 64 (A): CA 54.363 54.363 54.933 -0.570 RESID 64 (A): CB 16.830 16.830 18.009 -1.179 RESID 64 (A): H 8.646 8.646 8.481 0.165 RESID 65 (A): N 122.101 122.101 121.859 0.242 RESID 65 (A): C 179.165 179.165 179.231 -0.066 RESID 65 (A): CA 54.323 54.323 54.900 -0.577 RESID 65 (A): CB 17.403 17.403 18.435 -1.032 RESID 65 (A): H 7.938 7.938 8.241 -0.303 RESID 66 (M): N 115.922 115.922 118.954 -3.032 RESID 66 (M): C 179.437 179.437 178.050 1.387 RESID 66 (M): CA 56.210 56.210 58.991 -2.781 RESID 66 (M): CB 29.680 29.680 32.570 -2.890 RESID 66 (M): H 8.328 8.328 8.478 -0.150 RESID 67 (Q): N 120.598 120.598 119.324 1.274 RESID 67 (Q): C 178.374 178.374 178.197 0.177 RESID 67 (Q): CA 58.420 58.420 59.194 -0.774 RESID 67 (Q): CB 26.882 26.882 28.825 -1.943 RESID 67 (Q): H 8.174 8.174 8.241 -0.067 RESID 68 (M): N 119.693 119.693 118.705 0.988 RESID 68 (M): C 179.669 179.669 178.931 0.738 RESID 68 (M): CA 58.406 58.406 57.717 0.689 RESID 68 (M): CB 31.717 31.717 31.896 -0.179 RESID 68 (M): H 7.557 7.557 7.742 -0.185 RESID 69 (L): N 123.248 123.248 120.042 3.206 RESID 69 (L): C 178.454 178.454 178.930 -0.476 RESID 69 (L): CA 58.521 58.521 58.018 0.503 RESID 69 (L): CB 40.712 40.712 41.147 -0.435 RESID 69 (L): H 8.287 8.287 8.476 -0.189 RESID 70 (K): N 119.528 119.528 120.200 -0.672 RESID 70 (K): C 178.891 178.891 178.743 0.148 RESID 70 (K): CA 59.369 59.369 60.222 -0.853 RESID 70 (K): CB 30.800 30.800 32.258 -1.458 RESID 70 (K): H 8.306 8.306 8.351 -0.045 RESID 71 (E): N 119.059 119.059 117.766 1.293 RESID 71 (E): C 179.464 179.464 179.346 0.118 RESID 71 (E): CA 59.103 59.103 59.194 -0.091 RESID 71 (E): CB 28.395 28.395 29.223 -0.828 RESID 71 (E): H 8.163 8.163 7.934 0.229 RESID 72 (T): N 117.976 117.976 117.605 0.371 RESID 72 (T): C 175.916 175.916 176.449 -0.533 RESID 72 (T): CA 66.907 66.907 67.306 -0.399 RESID 72 (T): CB 68.163 68.163 68.742 -0.579 RESID 72 (T): H 7.794 7.794 7.726 0.068 RESID 73 (I): N 122.293 122.293 121.352 0.941 RESID 73 (I): C 176.844 176.844 177.582 -0.738 RESID 73 (I): CA 65.347 65.347 66.047 -0.700 RESID 73 (I): CB 37.020 37.020 37.894 -0.874 RESID 73 (I): H 8.260 8.260 8.506 -0.246 RESID 74 (N): N 116.956 116.956 117.637 -0.681 RESID 74 (N): C 178.642 178.642 177.449 1.193 RESID 74 (N): CA 55.588 55.588 56.544 -0.956 RESID 74 (N): CB 37.023 37.023 38.346 -1.323 RESID 74 (N): H 8.165 8.165 8.525 -0.360 RESID 75 (E): N 122.128 122.128 120.259 1.869 RESID 75 (E): C 179.549 179.549 178.648 0.901 RESID 75 (E): CA 58.896 58.896 59.290 -0.394 RESID 75 (E): CB 28.408 28.408 29.411 -1.003 RESID 75 (E): H 7.915 7.915 7.861 0.054 RESID 76 (E): N 120.857 120.857 118.720 2.137 RESID 76 (E): C 179.419 179.419 178.454 0.965 RESID 76 (E): CA 57.647 57.647 58.325 -0.678 RESID 76 (E): CB 26.078 26.078 28.381 -2.303 RESID 76 (E): H 8.090 8.090 8.100 -0.010 RESID 77 (A): N 124.318 124.318 121.286 3.032 RESID 77 (A): C 178.886 178.886 179.581 -0.695 RESID 77 (A): CA 54.437 54.437 54.874 -0.437 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.939 0.307 RESID 78 (A): N 119.667 119.667 120.158 -0.491 RESID 78 (A): C 181.374 181.374 180.224 1.150 RESID 78 (A): CA 54.261 54.261 54.671 -0.410 RESID 78 (A): CB 16.777 16.777 18.268 -1.492 RESID 78 (A): H 7.439 7.439 7.680 -0.241 RESID 79 (E): N 121.472 121.472 119.392 2.080 RESID 79 (E): C 178.435 178.435 178.327 0.108 RESID 79 (E): CA 58.099 58.099 58.855 -0.756 RESID 79 (E): CB 28.086 28.086 29.290 -1.204 RESID 79 (E): H 7.696 7.696 7.728 -0.032 RESID 80 (W): N 121.572 121.572 122.971 -1.399 RESID 80 (W): C 179.617 179.617 177.898 1.719 RESID 80 (W): CA 61.361 61.361 60.746 0.615 RESID 80 (W): CB 28.839 28.839 29.640 -0.801 RESID 80 (W): H 8.413 8.413 8.855 -0.442 RESID 81 (D): N 120.002 120.002 118.929 1.073 RESID 81 (D): C 178.558 178.558 178.362 0.196 RESID 81 (D): CA 57.136 57.136 56.881 0.255 RESID 81 (D): CB 38.951 38.951 40.375 -1.424 RESID 81 (D): H 8.161 8.161 8.174 -0.013 RESID 82 (R): N 121.010 121.010 118.669 2.341 RESID 82 (R): C 178.218 178.218 178.670 -0.452 RESID 82 (R): CA 58.773 58.773 58.218 0.555 RESID 82 (R): CB 29.605 29.605 30.014 -0.409 RESID 82 (R): H 7.766 7.766 7.393 0.373 RESID 83 (L): N 117.107 117.107 117.665 -0.558 RESID 83 (L): C 176.303 176.303 176.763 -0.460 RESID 83 (L): CA 54.728 54.728 56.468 -1.740 RESID 83 (L): CB 41.570 41.570 42.358 -0.788 RESID 83 (L): H 7.525 7.525 7.698 -0.173 RESID 84 (H): N 117.358 117.358 115.660 1.698 RESID 84 (H): CA 52.667 52.667 52.702 -0.035 RESID 84 (H): CB 26.492 26.492 28.704 -2.212 RESID 84 (H): H 7.603 7.603 7.699 -0.096 RESID 85 (P): C 177.121 177.121 176.669 0.452 RESID 85 (P): CA 62.693 62.693 62.453 0.240 RESID 85 (P): CB 30.970 30.970 32.247 -1.277 RESID 86 (V): N 121.059 121.059 120.013 1.046 RESID 86 (V): C 176.303 176.303 175.346 0.957 RESID 86 (V): CA 61.702 61.702 62.596 -0.894 RESID 86 (V): CB 31.957 31.957 32.212 -0.255 RESID 86 (V): H 8.126 8.126 8.245 -0.119 RESID 87 (H): N 125.415 125.415 125.496 -0.081 RESID 87 (H): CA 55.425 55.425 55.491 -0.066 RESID 87 (H): CB 29.192 29.192 30.791 -1.599 RESID 87 (H): H 8.746 8.746 8.428 0.318 RESID 88 (A): N 127.648 127.648 128.190 -0.542 RESID 88 (A): C 177.480 177.480 177.884 -0.404 RESID 88 (A): CA 51.855 51.855 52.550 -0.695 RESID 88 (A): CB 18.400 18.400 19.454 -1.054 RESID 88 (A): H 8.377 8.377 8.461 -0.084 RESID 89 (G): N 109.302 109.302 108.925 0.377 RESID 89 (G): C 171.236 171.236 172.943 -1.707 RESID 89 (G): CA 43.948 43.948 44.048 -0.100 RESID 89 (G): H 7.929 7.929 8.188 -0.259 RESID 90 (P): C 176.953 176.953 176.180 0.773 RESID 90 (P): CA 62.511 62.511 62.604 -0.093 RESID 90 (P): CB 31.228 31.228 32.482 -1.254 RESID 91 (I): N 122.181 122.181 122.086 0.095 RESID 91 (I): C 175.776 175.776 176.109 -0.333 RESID 91 (I): CA 59.711 59.711 59.740 -0.029 RESID 91 (I): CB 37.679 37.679 37.868 -0.189 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.576 0.170 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.920 -0.867 RESID 92 (A): CB 17.059 17.059 18.507 -1.448 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.170 0.995 RESID 93 (P): CA 63.580 63.580 64.469 -0.889 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.698 8.577 RESID 94 (G): C 174.269 174.269 173.957 0.312 RESID 94 (G): CA 44.895 44.895 44.950 -0.055 RESID 94 (G): H 8.610 8.610 8.141 0.469 RESID 95 (Q): N 120.052 120.052 118.499 1.553 RESID 95 (Q): C 175.195 175.195 175.139 0.056 RESID 95 (Q): CA 54.175 54.175 54.212 -0.037 RESID 95 (Q): CB 28.925 28.925 31.252 -2.327 RESID 95 (Q): H 7.785 7.785 7.894 -0.109 RESID 96 (M): N 121.572 121.572 120.272 1.300 RESID 96 (M): C 176.072 176.072 175.474 0.598 RESID 96 (M): CA 54.297 54.297 54.207 0.090 RESID 96 (M): CB 33.491 33.491 35.142 -1.651 RESID 96 (M): H 8.414 8.414 8.383 0.031 RESID 97 (R): N 123.907 123.907 126.872 -2.965 RESID 97 (R): C 174.875 174.875 175.848 -0.973 RESID 97 (R): CA 54.851 54.851 56.566 -1.715 RESID 97 (R): CB 29.102 29.102 31.459 -2.357 RESID 97 (R): H 8.664 8.664 8.577 0.087 RESID 98 (E): N 123.482 123.482 125.033 -1.551 RESID 98 (E): C 174.698 174.698 175.191 -0.493 RESID 98 (E): CA 53.830 53.830 54.871 -1.041 RESID 98 (E): CB 28.870 28.870 29.780 -0.910 RESID 98 (E): H 8.642 8.642 8.739 -0.097 RESID 99 (P): C 177.311 177.311 176.529 0.782 RESID 99 (P): CA 62.255 62.255 62.052 0.203 RESID 100 (R): N 122.208 122.208 120.567 1.641 RESID 100 (R): C 178.541 178.541 178.530 0.011 RESID 100 (R): CA 52.801 52.801 55.176 -2.375 RESID 100 (R): CB 29.642 29.642 31.823 -2.182 RESID 100 (R): H 9.697 9.697 8.715 0.982 RESID 101 (G): N 117.170 117.170 109.267 7.903 RESID 101 (G): C 176.082 176.082 176.092 -0.010 RESID 101 (G): CA 48.020 48.020 47.374 0.646 RESID 101 (G): H 11.573 11.573 9.248 2.325 RESID 102 (S): N 115.094 115.094 115.567 -0.473 RESID 102 (S): C 176.937 176.937 175.818 1.119 RESID 102 (S): CA 60.434 60.434 61.147 -0.713 RESID 102 (S): CB 61.273 61.273 62.275 -1.002 RESID 102 (S): H 9.196 9.196 8.425 0.771 RESID 103 (D): N 123.328 123.328 123.783 -0.455 RESID 103 (D): C 179.792 179.792 178.065 1.727 RESID 103 (D): CA 56.436 56.436 57.032 -0.596 RESID 103 (D): CB 40.620 40.620 40.377 0.243 RESID 103 (D): H 7.310 7.310 7.349 -0.039 RESID 104 (I): N 126.102 126.102 119.031 7.071 RESID 104 (I): C 172.720 172.720 176.510 -3.790 RESID 104 (I): CA 65.307 65.307 63.999 1.308 RESID 104 (I): CB 35.733 35.733 37.432 -1.700 RESID 104 (I): H 7.372 7.372 7.442 -0.070 RESID 105 (A): N 112.554 112.554 118.246 -5.692 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.629 -1.529 RESID 105 (A): CB 17.583 17.583 19.130 -1.547 RESID 105 (A): H 6.904 6.904 7.546 -0.642 RESID 106 (G): N 102.538 102.538 106.864 -4.326 RESID 106 (G): C 173.806 173.806 175.573 -1.767 RESID 106 (G): CA 44.927 44.927 45.738 -0.811 RESID 106 (G): H 6.898 6.898 7.260 -0.362 RESID 107 (T): N 113.544 113.544 114.898 -1.354 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.990 -1.474 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.926 0.237 RESID 108 (T): N 106.573 106.573 111.990 -5.417 RESID 108 (T): C 173.268 173.268 173.977 -0.709 RESID 108 (T): CA 60.605 60.605 61.750 -1.145 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.591 -0.516 RESID 109 (S): N 112.536 112.536 116.140 -3.604 RESID 109 (S): C 174.094 174.094 173.185 0.909 RESID 109 (S): CA 53.701 53.701 57.291 -3.590 RESID 109 (S): CB 65.895 65.895 64.686 1.209 RESID 109 (S): H 7.060 7.060 7.917 -0.857 RESID 110 (T): N 113.004 113.004 116.837 -3.833 RESID 110 (T): C 175.876 175.876 175.451 0.425 RESID 110 (T): CA 59.162 59.162 61.650 -2.488 RESID 110 (T): CB 70.769 70.769 70.225 0.544 RESID 110 (T): H 8.787 8.787 8.331 0.456 RESID 111 (L): N 122.967 122.967 125.687 -2.720 RESID 111 (L): C 178.174 178.174 178.201 -0.027 RESID 111 (L): CA 56.860 56.860 58.270 -1.410 RESID 111 (L): CB 39.984 39.984 41.560 -1.576 RESID 111 (L): H 8.741 8.741 8.607 0.134 RESID 112 (Q): N 116.024 116.024 117.846 -1.822 RESID 112 (Q): C 179.694 179.694 177.925 1.769 RESID 112 (Q): CA 59.104 59.104 59.689 -0.585 RESID 112 (Q): CB 26.831 26.831 27.743 -0.912 RESID 112 (Q): H 8.081 8.081 8.733 -0.652 RESID 113 (E): N 121.141 121.141 118.640 2.501 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.359 -1.001 RESID 113 (E): CB 28.283 28.283 28.683 -0.400 RESID 113 (E): H 7.593 7.593 8.475 -0.882 RESID 114 (Q): N 118.198 118.198 119.580 -1.382 RESID 114 (Q): C 178.242 178.242 178.772 -0.530 RESID 114 (Q): CA 59.583 59.583 59.371 0.212 RESID 114 (Q): CB 26.944 26.944 28.914 -1.970 RESID 114 (Q): H 7.933 7.933 8.203 -0.270 RESID 115 (I): N 118.448 118.448 120.022 -1.574 RESID 115 (I): C 179.560 179.560 178.155 1.405 RESID 115 (I): CA 65.155 65.155 64.948 0.207 RESID 115 (I): CB 37.279 37.279 37.712 -0.433 RESID 115 (I): H 8.568 8.568 8.634 -0.066 RESID 116 (G): N 111.302 111.302 107.981 3.321 RESID 116 (G): C 176.050 176.050 176.799 -0.749 RESID 116 (G): CA 46.771 46.771 46.913 -0.142 RESID 116 (G): H 8.091 8.091 8.215 -0.124 RESID 117 (W): N 121.876 121.876 123.477 -1.601 RESID 117 (W): C 178.942 178.942 178.242 0.700 RESID 117 (W): CA 61.621 61.621 59.711 1.910 RESID 117 (W): CB 26.857 26.857 29.305 -2.448 RESID 117 (W): H 8.199 8.199 8.044 0.155 RESID 118 (M): N 116.528 116.528 117.693 -1.165 RESID 118 (M): C 177.384 177.384 177.264 0.120 RESID 118 (M): CA 59.275 59.275 58.841 0.434 RESID 118 (M): CB 33.959 33.959 33.040 0.919 RESID 118 (M): H 8.442 8.442 8.344 0.098 RESID 119 (T): N 105.036 105.036 109.385 -4.349 RESID 119 (T): C 173.698 173.698 174.466 -0.768 RESID 119 (T): CA 60.667 60.667 61.493 -0.826 RESID 119 (T): CB 69.513 69.513 69.641 -0.128 RESID 119 (T): H 7.840 7.840 7.845 -0.005 RESID 120 (H): N 123.828 123.828 123.714 0.114 RESID 120 (H): CA 56.865 56.865 57.184 -0.319 RESID 120 (H): CB 28.064 28.064 31.160 -3.096 RESID 120 (H): H 7.160 7.160 7.755 -0.595 RESID 121 (N): N 119.862 119.862 120.589 -0.727 RESID 121 (N): C 172.676 172.676 173.975 -1.299 RESID 121 (N): CA 48.832 48.832 51.261 -2.429 RESID 121 (N): CB 39.097 39.097 38.410 0.687 RESID 121 (N): H 7.310 7.310 7.826 -0.516 RESID 123 (P): C 177.534 177.534 176.301 1.233 RESID 123 (P): CA 63.741 63.741 63.231 0.510 RESID 123 (P): CB 31.775 31.775 32.218 -0.443 RESID 124 (I): N 122.925 122.925 122.349 0.576 RESID 124 (I): C 176.283 176.283 174.702 1.581 RESID 124 (I): CA 58.730 58.730 58.041 0.689 RESID 124 (I): CB 37.233 37.233 38.380 -1.147 RESID 124 (I): H 8.174 8.174 8.549 -0.375 RESID 125 (P): C 176.868 176.868 176.956 -0.088 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 30.041 -2.259 RESID 126 (V): N 116.272 116.272 119.087 -2.815 RESID 126 (V): C 176.584 176.584 177.215 -0.631 RESID 126 (V): CA 65.369 65.369 65.543 -0.174 RESID 126 (V): CB 29.835 29.835 30.653 -0.818 RESID 126 (V): H 8.968 8.968 8.039 0.929 RESID 127 (G): N 106.453 106.453 108.271 -1.818 RESID 127 (G): C 174.703 174.703 175.622 -0.919 RESID 127 (G): CA 46.759 46.759 47.240 -0.481 RESID 127 (G): H 7.649 7.649 8.353 -0.704 RESID 128 (E): N 121.659 121.659 122.045 -0.386 RESID 128 (E): C 179.564 179.564 178.785 0.779 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.570 -0.079 RESID 129 (I): N 121.519 121.519 120.091 1.428 RESID 129 (I): C 176.160 176.160 177.320 -1.160 RESID 129 (I): CA 64.796 64.796 64.961 -0.165 RESID 129 (I): CB 37.048 37.048 37.586 -0.538 RESID 129 (I): H 7.994 7.994 7.941 0.053 RESID 130 (Y): N 117.160 117.160 119.469 -2.309 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.169 55.169 59.829 -4.660 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.638 -0.477 RESID 131 (K): N 116.788 116.788 119.499 -2.711 RESID 131 (K): C 177.725 177.725 178.560 -0.835 RESID 131 (K): CA 59.987 59.987 59.759 0.228 RESID 131 (K): CB 31.065 31.065 32.155 -1.090 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.634 -1.608 RESID 132 (R): C 179.174 179.174 178.731 0.443 RESID 132 (R): CA 59.443 59.443 59.553 -0.110 RESID 132 (R): CB 28.352 28.352 30.008 -1.656 RESID 132 (R): H 7.443 7.443 7.770 -0.327 RESID 133 (W): N 122.221 122.221 118.576 3.645 RESID 133 (W): C 178.412 178.412 178.955 -0.543 RESID 133 (W): CA 57.964 57.964 58.848 -0.884 RESID 133 (W): CB 28.473 28.473 28.605 -0.133 RESID 133 (W): H 7.838 7.838 7.546 0.292 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.267 -0.061 RESID 134 (I): CA 64.967 64.967 65.787 -0.819 RESID 134 (I): CB 36.899 36.899 37.463 -0.564 RESID 134 (I): H 8.356 8.356 7.912 0.444 RESID 135 (I): N 121.563 121.563 120.019 1.544 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.746 65.746 65.371 0.375 RESID 135 (I): CB 36.587 36.587 37.686 -1.099 RESID 135 (I): H 8.721 8.721 8.128 0.593 RESID 136 (L): N 122.910 122.910 120.909 2.001 RESID 136 (L): C 180.667 180.667 178.839 1.828 RESID 136 (L): CA 58.362 58.362 58.040 0.322 RESID 136 (L): CB 40.278 40.278 41.372 -1.094 RESID 136 (L): H 8.195 8.195 8.219 -0.024 RESID 137 (G): N 108.300 108.300 106.761 1.539 RESID 137 (G): C 175.559 175.559 176.137 -0.578 RESID 137 (G): CA 47.114 47.114 47.158 -0.044 RESID 137 (G): H 8.104 8.104 7.993 0.111 RESID 138 (L): N 123.101 123.101 122.548 0.553 RESID 138 (L): C 178.850 178.850 178.646 0.204 RESID 138 (L): CA 57.568 57.568 57.751 -0.183 RESID 138 (L): CB 40.986 40.986 41.586 -0.600 RESID 138 (L): H 9.333 9.333 8.327 1.006 RESID 139 (N): N 117.852 117.852 117.653 0.199 RESID 139 (N): C 177.742 177.742 177.364 0.378 RESID 139 (N): CA 56.533 56.533 56.524 0.009 RESID 139 (N): CB 38.540 38.540 38.352 0.188 RESID 139 (N): H 8.600 8.600 8.320 0.280 RESID 140 (K): N 119.693 119.693 120.550 -0.857 RESID 140 (K): C 178.941 178.941 179.065 -0.124 RESID 140 (K): CA 59.532 59.532 58.465 1.067 RESID 140 (K): CB 31.590 31.590 31.985 -0.395 RESID 140 (K): H 7.498 7.498 7.563 -0.065 RESID 141 (I): N 120.496 120.496 120.503 -0.007 RESID 141 (I): C 178.242 178.242 177.553 0.689 RESID 141 (I): CA 64.715 64.715 65.580 -0.865 RESID 141 (I): CB 37.361 37.361 38.072 -0.711 RESID 141 (I): H 7.830 7.830 7.846 -0.016 RESID 142 (V): N 118.907 118.907 121.049 -2.142 RESID 142 (V): C 178.837 178.837 177.920 0.917 RESID 142 (V): CA 65.073 65.073 66.023 -0.950 RESID 142 (V): CB 30.815 30.815 32.032 -1.217 RESID 142 (V): H 8.405 8.405 8.236 0.169 RESID 143 (R): N 118.053 118.053 117.966 0.087 RESID 143 (R): C 177.905 177.905 177.991 -0.086 RESID 143 (R): CA 57.985 57.985 59.032 -1.047 RESID 143 (R): CB 29.022 29.022 30.451 -1.429 RESID 143 (R): H 7.497 7.497 7.964 -0.467 RESID 144 (M): N 117.938 117.938 118.260 -0.322 RESID 144 (M): C 177.038 177.038 176.614 0.424 RESID 144 (M): CA 57.002 57.002 57.656 -0.654 RESID 144 (M): CB 31.937 31.937 33.667 -1.730 RESID 144 (M): H 7.794 7.794 7.604 0.190 RESID 145 (Y): N 117.996 117.996 121.538 -3.542 RESID 145 (Y): C 175.823 175.823 174.375 1.448 RESID 145 (Y): CA 58.392 58.392 59.452 -1.060 RESID 145 (Y): CB 38.055 38.055 35.859 2.196 RESID 145 (Y): H 7.957 7.957 7.964 -0.007 RESID 146 (S): N 117.703 117.703 114.921 2.782 RESID 146 (S): CA 55.843 55.843 59.059 -3.216 RESID 146 (S): CB 62.819 62.819 62.113 0.706 RESID 146 (S): H 7.816 7.816 8.461 -0.645 RESID 147 (P): C 177.307 177.307 175.761 1.546 RESID 147 (P): CA 62.982 62.982 62.148 0.834 RESID 147 (P): CB 31.105 31.105 32.530 -1.425 RESID 148 (T): N 114.189 114.189 116.097 -1.908 RESID 148 (T): C 174.384 174.384 173.909 0.475 RESID 148 (T): CA 61.754 61.754 61.992 -0.238 RESID 148 (T): CB 69.126 69.126 69.607 -0.481 RESID 148 (T): H 8.243 8.243 8.192 0.051 RESID 149 (S): N 118.039 118.039 123.229 -5.190 RESID 149 (S): C 176.049 176.049 173.552 2.497 RESID 149 (S): CA 57.084 57.084 57.669 -0.585 RESID 149 (S): CB 63.773 63.773 65.012 -1.239 RESID 149 (S): H 8.209 8.209 8.695 -0.486 RESID 150 (I): N 123.218 123.218 123.037 0.181 RESID 150 (I): C 175.838 175.838 175.126 0.712 RESID 150 (I): CA 61.409 61.409 62.375 -0.966 RESID 150 (I): CB 37.304 37.304 38.033 -0.730 RESID 150 (I): H 8.462 8.462 8.586 -0.124 RESID 151 (L): N 120.025 120.025 123.517 -3.492 RESID 151 (L): C 177.716 177.716 176.838 0.878 RESID 151 (L): CA 56.064 56.064 57.409 -1.345 RESID 151 (L): CB 40.557 40.557 41.649 -1.092 RESID 151 (L): H 7.571 7.571 8.395 -0.824 RESID 152 (D): N 116.908 116.908 113.010 3.898 RESID 152 (D): C 175.895 175.895 175.661 0.234 RESID 152 (D): CA 53.746 53.746 53.100 0.646 RESID 152 (D): CB 41.286 41.286 40.103 1.183 RESID 152 (D): H 7.630 7.630 8.341 -0.711 RESID 153 (I): N 122.319 122.319 123.931 -1.612 RESID 153 (I): C 173.853 173.853 174.782 -0.929 RESID 153 (I): CA 59.638 59.638 60.858 -1.220 RESID 153 (I): CB 34.747 34.747 35.804 -1.058 RESID 153 (I): H 7.403 7.403 7.549 -0.146 RESID 154 (R): N 124.387 124.387 126.370 -1.983 RESID 154 (R): C 175.827 175.827 175.087 0.740 RESID 154 (R): CA 53.765 53.765 54.024 -0.259 RESID 154 (R): CB 31.680 31.680 32.792 -1.113 RESID 154 (R): H 8.139 8.139 7.906 0.233 RESID 155 (Q): N 127.249 127.249 125.671 1.578 RESID 155 (Q): C 177.138 177.138 176.275 0.863 RESID 155 (Q): CA 55.402 55.402 56.219 -0.817 RESID 155 (Q): CB 26.369 26.369 29.037 -2.668 RESID 155 (Q): H 7.672 7.672 7.682 -0.010 RESID 156 (G): N 116.938 116.938 113.559 3.379 RESID 156 (G): C 173.487 173.487 174.871 -1.384 RESID 156 (G): CA 44.636 44.636 43.387 1.249 RESID 156 (G): H 9.758 9.758 8.978 0.780 RESID 157 (P): C 177.032 177.032 177.520 -0.488 RESID 157 (P): CA 65.230 65.230 64.692 0.538 RESID 157 (P): CB 29.734 29.734 32.170 -2.436 RESID 158 (K): N 115.461 115.461 117.070 -1.609 RESID 158 (K): C 175.647 175.647 175.819 -0.172 RESID 158 (K): CA 53.583 53.583 55.258 -1.675 RESID 158 (K): CB 31.253 31.253 33.158 -1.905 RESID 158 (K): H 8.450 8.450 8.009 0.441 RESID 159 (E): N 126.095 126.095 121.579 4.516 RESID 159 (E): C 174.613 174.613 174.830 -0.217 RESID 159 (E): CA 53.043 53.043 53.692 -0.649 RESID 159 (E): CB 30.960 30.960 30.335 0.625 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.225 -0.244 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.610 2.677 RESID 161 (F): C 176.802 176.802 177.093 -0.291 RESID 161 (F): CA 62.535 62.535 62.055 0.480 RESID 161 (F): CB 38.448 38.448 39.710 -1.262 RESID 161 (F): H 9.394 9.394 9.190 0.204 RESID 162 (R): N 116.012 116.012 117.853 -1.841 RESID 162 (R): C 177.306 177.306 177.880 -0.574 RESID 162 (R): CA 59.309 59.309 59.264 0.044 RESID 162 (R): CB 28.973 28.973 29.114 -0.141 RESID 162 (R): H 8.971 8.971 8.426 0.545 RESID 163 (D): N 119.311 119.311 120.344 -1.033 RESID 163 (D): C 178.200 178.200 177.708 0.492 RESID 163 (D): CA 56.674 56.674 56.590 0.084 RESID 163 (D): CB 39.404 39.404 40.706 -1.302 RESID 163 (D): H 6.904 6.904 7.734 -0.830 RESID 164 (Y): N 124.751 124.751 121.806 2.945 RESID 164 (Y): C 175.827 175.827 177.620 -1.793 RESID 164 (Y): CA 59.022 59.022 60.901 -1.879 RESID 164 (Y): CB 37.334 37.334 38.227 -0.893 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.890 1.561 RESID 165 (V): C 177.809 177.809 177.707 0.102 RESID 165 (V): CA 65.890 65.890 66.814 -0.924 RESID 165 (V): CB 30.516 30.516 31.095 -0.579 RESID 165 (V): H 8.199 8.199 7.984 0.215 RESID 166 (D): N 117.911 117.911 119.446 -1.535 RESID 166 (D): C 178.810 178.810 178.602 0.208 RESID 166 (D): CA 57.211 57.211 57.400 -0.189 RESID 166 (D): CB 40.419 40.419 40.596 -0.177 RESID 166 (D): H 7.436 7.436 7.766 -0.330 RESID 167 (R): N 119.417 119.417 119.481 -0.064 RESID 167 (R): C 178.956 178.956 178.680 0.276 RESID 167 (R): CA 59.500 59.500 59.051 0.449 RESID 167 (R): CB 29.748 29.748 29.839 -0.091 RESID 167 (R): H 7.846 7.846 7.921 -0.075 RESID 168 (F): N 124.802 124.802 121.432 3.370 RESID 168 (F): C 177.173 177.173 177.049 0.124 RESID 168 (F): CA 61.738 61.738 61.945 -0.207 RESID 168 (F): CB 38.397 38.397 38.794 -0.397 RESID 168 (F): H 8.937 8.937 8.566 0.371 RESID 169 (Y): N 116.773 116.773 119.529 -2.756 RESID 169 (Y): C 178.933 178.933 177.338 1.595 RESID 169 (Y): CA 62.795 62.795 61.800 0.995 RESID 169 (Y): CB 36.463 36.463 38.597 -2.134 RESID 169 (Y): H 8.588 8.588 8.726 -0.138 RESID 170 (K): N 121.137 121.137 119.663 1.474 RESID 170 (K): C 179.460 179.460 178.991 0.469 RESID 170 (K): CA 59.469 59.469 59.863 -0.394 RESID 170 (K): CB 31.416 31.416 32.316 -0.900 RESID 170 (K): H 8.188 8.188 8.355 -0.167 RESID 171 (T): N 117.164 117.164 116.339 0.825 RESID 171 (T): C 175.757 175.757 176.546 -0.789 RESID 171 (T): CA 65.985 65.985 66.343 -0.358 RESID 171 (T): CB 67.866 67.866 68.715 -0.849 RESID 171 (T): H 7.593 7.593 7.857 -0.264 RESID 172 (L): N 122.652 122.652 122.530 0.122 RESID 172 (L): C 178.272 178.272 178.018 0.254 RESID 172 (L): CA 57.093 57.093 57.467 -0.374 RESID 172 (L): CB 41.061 41.061 41.415 -0.354 RESID 172 (L): H 7.822 7.822 8.059 -0.237 RESID 173 (R): N 116.836 116.836 117.875 -1.039 RESID 173 (R): C 177.861 177.861 177.637 0.224 RESID 173 (R): CA 57.454 57.454 58.272 -0.818 RESID 173 (R): CB 28.836 28.836 29.744 -0.908 RESID 173 (R): H 7.868 7.868 7.899 -0.031 RESID 174 (A): N 122.072 122.072 118.888 3.184 RESID 174 (A): C 178.754 178.754 177.234 1.520 RESID 174 (A): CA 53.140 53.140 52.334 0.806 RESID 174 (A): CB 17.696 17.696 19.129 -1.433 RESID 174 (A): H 7.502 7.502 7.259 0.243 RESID 175 (E): N 118.608 118.608 119.649 -1.041 RESID 175 (E): CA 56.862 56.862 55.204 1.658 RESID 175 (E): CB 29.061 29.061 30.581 -1.520 RESID 175 (E): H 7.891 7.891 7.322 0.569 RESID 176 (Q): C 176.010 176.010 174.305 1.705 RESID 176 (Q): CA 55.871 55.871 54.800 1.071 RESID 176 (Q): CB 27.612 27.612 27.507 0.105 RESID 177 (A): N 123.211 123.211 124.668 -1.457 RESID 177 (A): C 177.935 177.935 176.105 1.830 RESID 177 (A): CA 52.492 52.492 51.004 1.488 RESID 177 (A): CB 18.267 18.267 21.117 -2.850 RESID 177 (A): H 7.910 7.910 7.585 0.325 RESID 178 (S): N 114.405 114.405 115.151 -0.746 RESID 178 (S): C 174.829 174.829 176.177 -1.348 RESID 178 (S): CA 57.818 57.818 58.020 -0.202 RESID 178 (S): CB 63.324 63.324 64.380 -1.056 RESID 178 (S): H 8.050 8.050 8.405 -0.355 RESID 179 (Q): N 121.601 121.601 122.709 -1.108 RESID 179 (Q): CA 56.477 56.477 59.208 -2.731 RESID 179 (Q): CB 28.612 28.612 28.688 -0.076 RESID 179 (Q): H 8.387 8.387 8.951 -0.564 RESID 182 (K): C 177.038 177.038 178.844 -1.806 RESID 183 (N): N 119.440 119.440 118.929 0.511 RESID 183 (N): C 175.535 175.535 177.104 -1.569 RESID 183 (N): CA 53.510 53.510 56.067 -2.557 RESID 183 (N): CB 38.063 38.063 38.290 -0.227 RESID 183 (N): H 8.361 8.361 8.319 0.042 RESID 184 (A): N 123.874 123.874 122.139 1.735 RESID 184 (A): C 178.395 178.395 179.467 -1.072 RESID 184 (A): CA 53.252 53.252 55.099 -1.847 RESID 184 (A): CB 18.013 18.013 18.308 -0.295 RESID 184 (A): H 8.113 8.113 7.638 0.475 RESID 185 (A): N 122.374 122.374 121.264 1.110 RESID 185 (A): C 179.011 179.011 179.397 -0.386 RESID 185 (A): CA 52.991 52.991 55.598 -2.607 RESID 185 (A): CB 17.509 17.509 18.465 -0.956 RESID 185 (A): H 8.228 8.228 7.868 0.360 RESID 186 (T): N 114.868 114.868 111.395 3.473 RESID 186 (T): C 175.524 175.524 176.591 -1.067 RESID 186 (T): CA 64.805 64.805 65.905 -1.100 RESID 186 (T): CB 68.599 68.599 68.817 -0.218 RESID 186 (T): H 8.065 8.065 8.022 0.043 RESID 187 (E): N 120.429 120.429 121.084 -0.655 RESID 187 (E): C 177.966 177.966 177.784 0.182 RESID 187 (E): CA 59.121 59.121 58.640 0.481 RESID 187 (E): CB 28.388 28.388 30.297 -1.909 RESID 187 (E): H 8.501 8.501 8.160 0.341 RESID 188 (T): N 113.138 113.138 110.016 3.122 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 63.373 1.145 RESID 188 (T): CB 68.412 68.412 70.469 -2.057 RESID 188 (T): H 7.655 7.655 8.189 -0.534 RESID 189 (L): N 123.675 123.675 124.840 -1.165 RESID 189 (L): C 177.464 177.464 177.724 -0.260 RESID 189 (L): CA 57.020 57.020 57.953 -0.933 RESID 189 (L): CB 41.061 41.061 41.763 -0.702 RESID 189 (L): H 7.774 7.774 7.784 -0.010 RESID 190 (L): N 119.986 119.986 119.349 0.637 RESID 190 (L): C 180.380 180.380 177.888 2.492 RESID 190 (L): CA 57.020 57.020 57.358 -0.338 RESID 190 (L): CB 40.622 40.622 41.237 -0.615 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.632 2.572 RESID 191 (V): C 177.419 177.419 178.821 -1.402 RESID 191 (V): CA 65.633 65.633 65.391 0.242 RESID 191 (V): CB 30.956 30.956 31.711 -0.755 RESID 191 (V): H 7.362 7.362 7.449 -0.087 RESID 192 (Q): N 117.410 117.410 121.387 -3.977 RESID 192 (Q): C 177.688 177.688 177.713 -0.025 RESID 192 (Q): CA 58.390 58.390 58.572 -0.182 RESID 192 (Q): CB 27.993 27.993 28.631 -0.638 RESID 192 (Q): H 7.833 7.833 8.578 -0.745 RESID 193 (N): N 115.828 115.828 115.300 0.528 RESID 193 (N): C 174.885 174.885 173.976 0.909 RESID 193 (N): CA 52.412 52.412 52.794 -0.382 RESID 193 (N): CB 37.762 37.762 39.221 -1.459 RESID 193 (N): H 7.754 7.754 8.454 -0.700 RESID 194 (A): N 124.973 124.973 122.599 2.374 RESID 194 (A): C 175.707 175.707 176.801 -1.094 RESID 194 (A): CA 51.299 51.299 51.941 -0.642 RESID 194 (A): CB 17.899 17.899 19.634 -1.735 RESID 194 (A): H 7.223 7.223 7.478 -0.255 RESID 195 (N): N 119.681 119.681 119.715 -0.034 RESID 195 (N): C 172.979 172.979 175.364 -2.385 RESID 195 (N): CA 50.977 50.977 52.212 -1.235 RESID 195 (N): CB 34.826 34.826 37.636 -2.810 RESID 195 (N): H 8.998 8.998 8.240 0.758 RESID 196 (P): C 178.957 178.957 178.173 0.784 RESID 196 (P): CA 66.313 66.313 66.042 0.271 RESID 196 (P): CB 31.188 31.188 31.800 -0.612 RESID 197 (D): N 115.972 115.972 116.297 -0.325 RESID 197 (D): C 179.114 179.114 178.290 0.824 RESID 197 (D): CA 56.882 56.882 56.287 0.595 RESID 197 (D): CB 40.323 40.323 40.713 -0.390 RESID 197 (D): H 7.626 7.626 9.117 -1.491 RESID 198 (C): N 116.920 116.920 120.049 -3.129 RESID 198 (C): C 176.548 176.548 176.001 0.547 RESID 198 (C): CA 63.112 63.112 61.549 1.563 RESID 198 (C): CB 27.065 27.065 27.724 -0.659 RESID 198 (C): H 8.484 8.484 8.059 0.425 RESID 199 (K): N 122.047 122.047 121.161 0.886 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.387 -1.013 RESID 199 (K): H 9.403 9.403 8.600 0.803 RESID 200 (T): N 113.368 113.368 112.649 0.719 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.764 0.454 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.436 -1.264 RESID 202 (L): C 180.658 180.658 178.976 1.682 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.437 -0.450 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.399 0.965 RESID 203 (K): C 178.347 178.347 177.106 1.241 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.577 -1.873 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.026 -0.517 RESID 204 (A): C 178.811 178.811 177.610 1.201 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.261 -1.695 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.806 -1.409 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.533 -2.556 RESID 206 (G): C 171.732 171.732 175.022 -3.290 RESID 206 (G): CA 43.912 43.912 44.318 -0.406 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.597 0.506 RESID 207 (P): CA 63.017 63.017 63.921 -0.904 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.987 3.003 RESID 208 (G): C 174.548 174.548 173.582 0.966 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.957 -1.286 RESID 209 (A): C 177.737 177.737 177.474 0.263 RESID 209 (A): CA 52.003 52.003 52.448 -0.445 RESID 209 (A): CB 18.649 18.649 19.459 -0.810 RESID 209 (A): H 7.060 7.060 7.812 -0.752 RESID 210 (T): N 113.573 113.573 118.859 -5.286 RESID 210 (T): C 175.876 175.876 175.934 -0.058 RESID 210 (T): CA 59.969 59.969 61.234 -1.266 RESID 210 (T): CB 70.921 70.921 70.063 0.858 RESID 210 (T): H 8.509 8.509 7.850 0.659 RESID 211 (L): N 122.818 122.818 125.316 -2.498 RESID 211 (L): C 179.156 179.156 178.380 0.776 RESID 211 (L): CA 57.717 57.717 58.500 -0.783 RESID 211 (L): CB 40.094 40.094 41.642 -1.548 RESID 211 (L): H 8.808 8.808 8.770 0.038 RESID 212 (E): N 117.954 117.954 118.428 -0.474 RESID 212 (E): C 179.562 179.562 178.982 0.580 RESID 212 (E): CA 59.912 59.912 60.080 -0.168 RESID 212 (E): CB 28.175 28.175 28.819 -0.644 RESID 212 (E): H 8.486 8.486 8.950 -0.464 RESID 213 (E): N 120.923 120.923 119.187 1.736 RESID 213 (E): C 180.145 180.145 179.219 0.926 RESID 213 (E): CA 59.008 59.008 59.328 -0.320 RESID 213 (E): CB 28.702 28.702 29.322 -0.620 RESID 213 (E): H 7.686 7.686 7.443 0.243 RESID 214 (M): N 120.367 120.367 119.080 1.287 RESID 214 (M): C 177.479 177.479 178.407 -0.928 RESID 214 (M): CA 59.799 59.799 59.782 0.017 RESID 214 (M): CB 32.189 32.189 32.688 -0.499 RESID 214 (M): H 8.438 8.438 8.443 -0.005 RESID 215 (M): N 117.265 117.265 119.318 -2.053 RESID 215 (M): C 179.727 179.727 178.185 1.542 RESID 215 (M): CA 58.940 58.940 58.501 0.439 RESID 215 (M): CB 31.807 31.807 32.066 -0.259 RESID 215 (M): H 8.680 8.680 8.411 0.269 RESID 216 (T): N 117.065 117.065 114.616 2.449 RESID 216 (T): C 176.723 176.723 177.050 -0.327 RESID 216 (T): CA 66.075 66.075 66.589 -0.514 RESID 216 (T): CB 68.120 68.120 68.726 -0.606 RESID 216 (T): H 8.238 8.238 7.991 0.247 RESID 217 (A): N 123.284 123.284 124.575 -1.291 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.437 -0.009 RESID 217 (A): CB 18.026 18.026 18.529 -0.503 RESID 217 (A): H 7.900 7.900 8.177 -0.277 RESID 218 (C): N 111.318 111.318 115.761 -4.443 RESID 218 (C): C 175.569 175.569 173.970 1.599 RESID 218 (C): CA 59.945 59.945 57.928 2.017 RESID 218 (C): CB 27.627 27.627 28.230 -0.603 RESID 218 (C): H 7.318 7.318 7.724 -0.406 RESID 219 (Q): N 122.549 122.549 121.515 1.034 RESID 219 (Q): C 176.515 176.515 176.483 0.032 RESID 219 (Q): CA 57.863 57.863 57.133 0.730 RESID 219 (Q): CB 27.685 27.685 28.664 -0.979 RESID 219 (Q): H 7.437 7.437 7.432 0.005 RESID 220 (G): N 110.115 110.115 114.226 -4.111 RESID 220 (G): C 174.546 174.546 174.152 0.394 RESID 220 (G): CA 44.931 44.931 45.467 -0.536 RESID 220 (G): H 8.555 8.555 8.645 -0.090 N HA C CA CB H RESID 3 (V): -0.381 ----- -0.292 -1.861 -2.165 -0.115 RESID 4 (Q): 0.696 ----- 1.031 0.146 -0.809 -0.256 RESID 5 (N): 0.985 ----- 0.020 -3.442 -0.933 0.038 RESID 6 (L): -2.900 ----- 1.297 -0.237 -1.430 -0.458 RESID 7 (Q): -1.576 ----- -0.052 0.201 -0.648 -0.455 RESID 8 (G): 0.602 ----- 0.252 -0.064 ----- 0.468 RESID 9 (Q): 1.037 ----- -0.318 -1.194 -0.666 -0.181 RESID 10 (M): -1.503 ----- -0.064 -0.541 -0.657 -0.213 RESID 11 (V): -3.579 ----- 0.009 0.267 -1.668 0.051 RESID 12 (H): -1.510 ----- ----- 1.242 0.902 0.170 RESID 13 (Q): -0.955 ----- 0.211 -0.250 0.650 0.106 RESID 14 (A): -2.623 ----- 0.152 -0.479 -1.578 0.106 RESID 15 (I): -0.335 ----- -1.876 -0.279 -0.680 -0.272 RESID 16 (S): 1.228 ----- -0.006 -0.864 -1.181 -0.023 RESID 17 (P): ----- ----- 0.678 -0.360 -0.724 ----- RESID 18 (R): -0.059 ----- 0.674 -0.379 -0.626 0.257 RESID 19 (T): 1.144 ----- -0.711 -1.089 -0.702 0.230 RESID 20 (L): 0.032 ----- -0.279 -0.773 -1.269 -0.458 RESID 21 (N): -1.269 ----- -0.106 -0.912 -0.546 0.183 RESID 22 (A): -1.221 ----- ----- -0.689 -0.718 -0.341 RESID 23 (W): ----- ----- -2.204 -2.078 -0.552 ----- RESID 24 (V): 0.088 ----- 0.429 0.027 -0.544 0.088 RESID 25 (K): -3.467 ----- 0.052 -1.034 -1.539 0.176 RESID 26 (V): ----- ----- -0.356 -1.184 ----- ----- RESID 27 (V): 1.651 ----- 1.246 -0.840 -0.911 -0.144 RESID 28 (E): 1.023 ----- -0.632 -0.499 -0.541 0.604 RESID 29 (E): -2.142 ----- -0.368 -0.070 -0.349 -0.028 RESID 30 (K): -4.136 ----- 0.970 0.886 1.521 -0.004 RESID 31 (A): 0.060 ----- -3.087 -2.078 -1.814 0.399 RESID 32 (F): -0.065 ----- 0.463 2.835 -1.530 -0.286 RESID 33 (S): -5.163 ----- -1.141 -0.296 0.251 -0.334 RESID 34 (P): ----- ----- 0.188 0.348 -0.999 ----- RESID 35 (E): 0.502 ----- -1.160 -0.697 0.260 -0.246 RESID 36 (V): -2.525 ----- -1.170 -1.502 -0.533 0.165 RESID 37 (I): -0.946 ----- 0.406 0.028 -1.432 -0.084 RESID 38 (P): ----- ----- 1.348 -1.046 -1.760 ----- RESID 39 (M): -0.787 ----- -1.094 -0.004 -0.747 -0.586 RESID 40 (F): -0.127 ----- 1.420 -0.134 -1.220 -0.144 RESID 41 (S): 0.242 ----- 0.345 1.141 ----- 0.329 RESID 42 (A): -0.294 ----- 0.116 -0.282 -1.458 0.274 RESID 44 (S): 0.257 ----- 0.546 -0.046 -0.255 -0.203 RESID 45 (E): 1.948 ----- 0.555 0.204 -1.245 -0.177 RESID 46 (G): 3.533 ----- 0.555 0.173 ----- 0.636 RESID 47 (A): -4.619 ----- 1.174 0.668 -0.146 -0.093 RESID 48 (T): -6.548 ----- -0.088 -0.769 0.479 0.681 RESID 49 (P): ----- ----- -1.558 0.443 -1.922 ----- RESID 50 (Q): -0.890 ----- 0.953 0.674 0.079 -0.000 RESID 51 (D): 0.060 ----- -0.803 -0.092 0.162 0.241 RESID 52 (L): 0.418 ----- 0.055 -0.442 -2.298 -0.258 RESID 53 (N): 0.730 ----- 0.542 -0.103 -1.732 0.221 RESID 54 (T): 2.154 ----- 0.235 -0.094 -1.189 0.367 RESID 55 (M): 0.094 ----- 0.090 0.373 -0.450 -0.076 RESID 56 (L): 0.056 ----- -0.104 -0.480 -1.187 0.471 RESID 57 (N): -1.009 ----- -0.230 -1.554 -1.158 -0.179 RESID 58 (T): -3.296 ----- -0.968 -1.618 -0.151 -0.342 RESID 59 (V): 5.062 ----- -0.993 2.056 -1.271 -0.198 RESID 60 (G): 2.649 ----- -0.832 -2.362 ----- 0.645 RESID 61 (G): 0.503 ----- -1.450 -1.068 ----- -0.177 RESID 62 (H): -2.764 ----- ----- -0.594 0.614 0.467 RESID 63 (Q): -4.870 ----- 1.062 0.344 -1.475 0.373 RESID 64 (A): 0.108 ----- 1.338 -0.570 -1.179 0.165 RESID 65 (A): 0.242 ----- -0.066 -0.577 -1.032 -0.303 RESID 66 (M): -3.032 ----- 1.387 -2.781 -2.890 -0.150 RESID 67 (Q): 1.274 ----- 0.177 -0.774 -1.943 -0.067 RESID 68 (M): 0.988 ----- 0.738 0.689 -0.179 -0.185 RESID 69 (L): 3.206 ----- -0.476 0.503 -0.435 -0.189 RESID 70 (K): -0.672 ----- 0.148 -0.853 -1.458 -0.045 RESID 71 (E): 1.293 ----- 0.118 -0.091 -0.828 0.229 RESID 72 (T): 0.371 ----- -0.533 -0.399 -0.579 0.068 RESID 73 (I): 0.941 ----- -0.738 -0.700 -0.874 -0.246 RESID 74 (N): -0.681 ----- 1.193 -0.956 -1.323 -0.360 RESID 75 (E): 1.869 ----- 0.901 -0.394 -1.003 0.054 RESID 76 (E): 2.137 ----- 0.965 -0.678 -2.303 -0.010 RESID 77 (A): 3.032 ----- -0.695 -0.437 -1.345 0.307 RESID 78 (A): -0.491 ----- 1.150 -0.410 -1.492 -0.241 RESID 79 (E): 2.080 ----- 0.108 -0.756 -1.204 -0.032 RESID 80 (W): -1.399 ----- 1.719 0.615 -0.801 -0.442 RESID 81 (D): 1.073 ----- 0.196 0.255 -1.424 -0.013 RESID 82 (R): 2.341 ----- -0.452 0.555 -0.409 0.373 RESID 83 (L): -0.558 ----- -0.460 -1.740 -0.788 -0.173 RESID 84 (H): 1.698 ----- ----- -0.035 -2.212 -0.096 RESID 85 (P): ----- ----- 0.452 0.240 -1.277 ----- RESID 86 (V): 1.046 ----- 0.957 -0.894 -0.255 -0.119 RESID 87 (H): -0.081 ----- ----- -0.066 -1.599 0.318 RESID 88 (A): -0.542 ----- -0.404 -0.695 -1.054 -0.084 RESID 89 (G): 0.377 ----- -1.707 -0.100 ----- -0.259 RESID 90 (P): ----- ----- 0.773 -0.093 -1.254 ----- RESID 91 (I): 0.095 ----- -0.333 -0.029 -0.189 0.041 RESID 92 (A): 0.170 ----- -1.899 -0.867 -1.448 -0.101 RESID 93 (P): ----- ----- 0.995 -0.889 -1.247 ----- RESID 94 (G): 8.577 ----- 0.312 -0.055 ----- 0.469 RESID 95 (Q): 1.553 ----- 0.056 -0.037 -2.327 -0.109 RESID 96 (M): 1.300 ----- 0.598 0.090 -1.651 0.031 RESID 97 (R): -2.965 ----- -0.973 -1.715 -2.357 0.087 RESID 98 (E): -1.551 ----- -0.493 -1.041 -0.910 -0.097 RESID 99 (P): ----- ----- 0.782 0.203 ----- ----- RESID 100 (R): 1.641 ----- 0.011 -2.375 -2.182 0.982 RESID 101 (G): 7.903 ----- -0.010 0.646 ----- 2.325 RESID 102 (S): -0.473 ----- 1.119 -0.713 -1.002 0.771 RESID 103 (D): -0.455 ----- 1.727 -0.596 0.243 -0.039 RESID 104 (I): 7.071 ----- -3.790 1.308 -1.700 -0.070 RESID 105 (A): -5.692 ----- -0.319 -1.529 -1.547 -0.642 RESID 106 (G): -4.326 ----- -1.767 -0.811 ----- -0.362 RESID 107 (T): -1.354 ----- 1.226 -1.474 -0.744 0.237 RESID 108 (T): -5.417 ----- -0.709 -1.145 -0.908 -0.516 RESID 109 (S): -3.604 ----- 0.909 -3.590 1.209 -0.857 RESID 110 (T): -3.833 ----- 0.425 -2.488 0.544 0.456 RESID 111 (L): -2.720 ----- -0.027 -1.410 -1.576 0.134 RESID 112 (Q): -1.822 ----- 1.769 -0.585 -0.912 -0.652 RESID 113 (E): 2.501 ----- -1.293 -1.001 -0.400 -0.882 RESID 114 (Q): -1.382 ----- -0.530 0.212 -1.970 -0.270 RESID 115 (I): -1.574 ----- 1.405 0.207 -0.433 -0.066 RESID 116 (G): 3.321 ----- -0.749 -0.142 ----- -0.124 RESID 117 (W): -1.601 ----- 0.700 1.910 -2.448 0.155 RESID 118 (M): -1.165 ----- 0.120 0.434 0.919 0.098 RESID 119 (T): -4.349 ----- -0.768 -0.826 -0.128 -0.005 RESID 120 (H): 0.114 ----- ----- -0.319 -3.096 -0.595 RESID 121 (N): -0.727 ----- -1.299 -2.429 0.687 -0.516 RESID 123 (P): ----- ----- 1.233 0.510 -0.443 ----- RESID 124 (I): 0.576 ----- 1.581 0.689 -1.147 -0.375 RESID 125 (P): ----- ----- -0.088 0.385 -2.259 ----- RESID 126 (V): -2.815 ----- -0.631 -0.174 -0.818 0.929 RESID 127 (G): -1.818 ----- -0.919 -0.481 ----- -0.704 RESID 128 (E): -0.386 ----- 0.779 -1.160 -1.053 -0.079 RESID 129 (I): 1.428 ----- -1.160 -0.165 -0.538 0.053 RESID 130 (Y): -2.309 ----- 1.165 -4.660 -1.961 -0.477 RESID 131 (K): -2.711 ----- -0.835 0.228 -1.090 0.077 RESID 132 (R): -1.608 ----- 0.443 -0.110 -1.656 -0.327 RESID 133 (W): 3.645 ----- -0.543 -0.884 -0.133 0.292 RESID 134 (I): -0.360 ----- -0.061 -0.819 -0.564 0.444 RESID 135 (I): 1.544 ----- 0.373 0.375 -1.099 0.593 RESID 136 (L): 2.001 ----- 1.828 0.322 -1.094 -0.024 RESID 137 (G): 1.539 ----- -0.578 -0.044 ----- 0.111 RESID 138 (L): 0.553 ----- 0.204 -0.183 -0.600 1.006 RESID 139 (N): 0.199 ----- 0.378 0.009 0.188 0.280 RESID 140 (K): -0.857 ----- -0.124 1.067 -0.395 -0.065 RESID 141 (I): -0.007 ----- 0.689 -0.865 -0.711 -0.016 RESID 142 (V): -2.142 ----- 0.917 -0.950 -1.217 0.169 RESID 143 (R): 0.087 ----- -0.086 -1.047 -1.429 -0.467 RESID 144 (M): -0.322 ----- 0.424 -0.654 -1.730 0.190 RESID 145 (Y): -3.542 ----- 1.448 -1.060 2.196 -0.007 RESID 146 (S): 2.782 ----- ----- -3.216 0.706 -0.645 RESID 147 (P): ----- ----- 1.546 0.834 -1.425 ----- RESID 148 (T): -1.908 ----- 0.475 -0.238 -0.481 0.051 RESID 149 (S): -5.190 ----- 2.497 -0.585 -1.239 -0.486 RESID 150 (I): 0.181 ----- 0.712 -0.966 -0.730 -0.124 RESID 151 (L): -3.492 ----- 0.878 -1.345 -1.092 -0.824 RESID 152 (D): 3.898 ----- 0.234 0.646 1.183 -0.711 RESID 153 (I): -1.612 ----- -0.929 -1.220 -1.058 -0.146 RESID 154 (R): -1.983 ----- 0.740 -0.259 -1.113 0.233 RESID 155 (Q): 1.578 ----- 0.863 -0.817 -2.668 -0.010 RESID 156 (G): 3.379 ----- -1.384 1.249 ----- 0.780 RESID 157 (P): ----- ----- -0.488 0.538 -2.436 ----- RESID 158 (K): -1.609 ----- -0.172 -1.675 -1.905 0.441 RESID 159 (E): 4.516 ----- -0.217 -0.649 0.625 -0.620 RESID 160 (P): ----- ----- 0.600 -0.244 -0.572 ----- RESID 161 (F): 2.677 ----- -0.291 0.480 -1.262 0.204 RESID 162 (R): -1.841 ----- -0.574 0.044 -0.141 0.545 RESID 163 (D): -1.033 ----- 0.492 0.084 -1.302 -0.830 RESID 164 (Y): 2.945 ----- -1.793 -1.879 -0.893 -0.080 RESID 165 (V): 1.561 ----- 0.102 -0.924 -0.579 0.215 RESID 166 (D): -1.535 ----- 0.208 -0.189 -0.177 -0.330 RESID 167 (R): -0.064 ----- 0.276 0.449 -0.091 -0.075 RESID 168 (F): 3.370 ----- 0.124 -0.207 -0.397 0.371 RESID 169 (Y): -2.756 ----- 1.595 0.995 -2.134 -0.138 RESID 170 (K): 1.474 ----- 0.469 -0.394 -0.900 -0.167 RESID 171 (T): 0.825 ----- -0.789 -0.358 -0.849 -0.264 RESID 172 (L): 0.122 ----- 0.254 -0.374 -0.354 -0.237 RESID 173 (R): -1.039 ----- 0.224 -0.818 -0.908 -0.031 RESID 174 (A): 3.184 ----- 1.520 0.806 -1.433 0.243 RESID 175 (E): -1.041 ----- ----- 1.658 -1.520 0.569 RESID 176 (Q): ----- ----- 1.705 1.071 0.105 ----- RESID 177 (A): -1.457 ----- 1.830 1.488 -2.850 0.325 RESID 178 (S): -0.746 ----- -1.348 -0.202 -1.056 -0.355 RESID 179 (Q): -1.108 ----- ----- -2.731 -0.076 -0.564 RESID 182 (K): ----- ----- -1.806 ----- ----- ----- RESID 183 (N): 0.511 ----- -1.569 -2.557 -0.227 0.042 RESID 184 (A): 1.735 ----- -1.072 -1.847 -0.295 0.475 RESID 185 (A): 1.110 ----- -0.386 -2.607 -0.956 0.360 RESID 186 (T): 3.473 ----- -1.067 -1.100 -0.218 0.043 RESID 187 (E): -0.655 ----- 0.182 0.481 -1.909 0.341 RESID 188 (T): 3.122 ----- 0.552 1.145 -2.057 -0.534 RESID 189 (L): -1.165 ----- -0.260 -0.933 -0.702 -0.010 RESID 190 (L): 0.637 ----- 2.492 -0.338 -0.615 -0.085 RESID 191 (V): 2.572 ----- -1.402 0.242 -0.755 -0.087 RESID 192 (Q): -3.977 ----- -0.025 -0.182 -0.638 -0.745 RESID 193 (N): 0.528 ----- 0.909 -0.382 -1.459 -0.700 RESID 194 (A): 2.374 ----- -1.094 -0.642 -1.735 -0.255 RESID 195 (N): -0.034 ----- -2.385 -1.235 -2.810 0.758 RESID 196 (P): ----- ----- 0.784 0.271 -0.612 ----- RESID 197 (D): -0.325 ----- 0.824 0.595 -0.390 -1.491 RESID 198 (C): -3.129 ----- 0.547 1.563 -0.659 0.425 RESID 199 (K): 0.886 ----- -0.462 0.854 -1.013 0.803 RESID 200 (T): 0.719 ----- -0.141 0.454 -0.107 -0.189 RESID 201 (I): 0.995 ----- 0.117 -0.004 -0.587 -0.342 RESID 202 (L): -1.264 ----- 1.682 -0.628 -0.450 -0.084 RESID 203 (K): 0.965 ----- 1.241 0.393 -1.873 -0.048 RESID 204 (A): -0.517 ----- 1.201 1.148 -1.834 -0.344 RESID 205 (L): -1.695 ----- 0.981 1.775 -1.409 0.136 RESID 206 (G): -2.556 ----- -3.290 -0.406 ----- -0.994 RESID 207 (P): ----- ----- 0.506 -0.904 -1.161 ----- RESID 208 (G): 3.003 ----- 0.966 0.461 ----- 0.369 RESID 209 (A): -1.286 ----- 0.263 -0.445 -0.810 -0.752 RESID 210 (T): -5.286 ----- -0.058 -1.266 0.858 0.659 RESID 211 (L): -2.498 ----- 0.776 -0.783 -1.548 0.038 RESID 212 (E): -0.474 ----- 0.580 -0.168 -0.644 -0.464 RESID 213 (E): 1.736 ----- 0.926 -0.320 -0.620 0.243 RESID 214 (M): 1.287 ----- -0.928 0.017 -0.499 -0.005 RESID 215 (M): -2.053 ----- 1.542 0.439 -0.259 0.269 RESID 216 (T): 2.449 ----- -0.327 -0.514 -0.606 0.247 RESID 217 (A): -1.291 ----- 0.991 -0.009 -0.503 -0.277 RESID 218 (C): -4.443 ----- 1.599 2.017 -0.603 -0.406 RESID 219 (Q): 1.034 ----- 0.032 0.730 -0.979 0.005 RESID 220 (G): -4.111 ----- 0.394 -0.536 ----- -0.090 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 196 Average Difference: 0.179 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 206 Average Difference: -0.093 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 214 Average Difference: 0.365 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 196 Average Difference: 0.922 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 196 Average Difference: 0.016 +/- 0.430 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.964 4.827 RESID 2 (I): C 175.063 175.063 174.577 0.486 RESID 2 (I): CA 60.065 60.065 59.669 0.396 RESID 2 (I): CB 36.867 36.867 41.280 -4.413 RESID 2 (I): H 8.831 8.831 7.982 0.849 RESID 3 (V): N 123.354 123.354 123.553 -0.199 RESID 3 (V): C 173.617 173.617 173.905 -0.288 RESID 3 (V): CA 58.823 58.823 60.605 -1.782 RESID 3 (V): CB 34.329 34.329 36.434 -2.105 RESID 3 (V): H 8.860 8.860 9.033 -0.173 RESID 4 (Q): N 122.481 122.481 122.056 0.425 RESID 4 (Q): C 176.888 176.888 175.652 1.236 RESID 4 (Q): CA 54.550 54.550 54.599 -0.049 RESID 4 (Q): CB 29.830 29.830 30.739 -0.909 RESID 4 (Q): H 8.296 8.296 8.515 -0.219 RESID 5 (N): N 124.947 124.947 123.065 1.882 RESID 5 (N): C 177.119 177.119 177.384 -0.265 RESID 5 (N): CA 50.735 50.735 53.653 -2.918 RESID 5 (N): CB 38.044 38.044 39.541 -1.497 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.106 -4.923 RESID 6 (L): C 178.117 178.117 176.672 1.445 RESID 6 (L): CA 56.988 56.988 57.119 -0.131 RESID 6 (L): CB 40.486 40.486 42.093 -1.607 RESID 6 (L): H 8.105 8.105 8.685 -0.580 RESID 7 (Q): N 116.388 116.388 117.700 -1.312 RESID 7 (Q): C 176.227 176.227 176.276 -0.049 RESID 7 (Q): CA 55.791 55.791 55.519 0.272 RESID 7 (Q): CB 27.704 27.704 28.045 -0.341 RESID 7 (Q): H 7.501 7.501 8.152 -0.651 RESID 8 (G): N 108.183 108.183 107.020 1.163 RESID 8 (G): C 174.173 174.173 173.895 0.278 RESID 8 (G): CA 45.064 45.064 45.237 -0.173 RESID 8 (G): H 8.026 8.026 7.632 0.394 RESID 9 (Q): N 120.487 120.487 119.094 1.393 RESID 9 (Q): C 175.131 175.131 175.556 -0.425 RESID 9 (Q): CA 53.886 53.886 55.061 -1.175 RESID 9 (Q): CB 28.735 28.735 29.217 -0.482 RESID 9 (Q): H 7.851 7.851 8.014 -0.163 RESID 10 (M): N 121.210 121.210 123.155 -1.945 RESID 10 (M): C 175.932 175.932 176.330 -0.398 RESID 10 (M): CA 53.785 53.785 54.338 -0.553 RESID 10 (M): CB 30.347 30.347 31.076 -0.729 RESID 10 (M): H 8.400 8.400 8.621 -0.221 RESID 11 (V): N 120.416 120.416 116.097 4.319 RESID 11 (V): C 174.205 174.205 173.815 0.390 RESID 11 (V): CA 59.235 59.235 58.483 0.752 RESID 11 (V): CB 34.596 34.596 35.363 -0.767 RESID 11 (V): H 9.040 9.040 8.931 0.109 RESID 12 (H): N 121.909 121.909 121.824 0.085 RESID 12 (H): CA 56.870 56.870 55.863 1.007 RESID 12 (H): CB 31.668 31.668 31.034 0.634 RESID 12 (H): H 8.642 8.642 8.717 -0.075 RESID 13 (Q): N 126.082 126.082 126.939 -0.857 RESID 13 (Q): C 173.720 173.720 174.067 -0.347 RESID 13 (Q): CA 53.626 53.626 54.139 -0.513 RESID 13 (Q): CB 31.475 31.475 30.729 0.746 RESID 13 (Q): H 7.896 7.896 7.757 0.139 RESID 14 (A): N 125.781 125.781 126.828 -1.047 RESID 14 (A): C 178.131 178.131 177.841 0.290 RESID 14 (A): CA 51.739 51.739 52.201 -0.462 RESID 14 (A): CB 18.009 18.009 19.663 -1.654 RESID 14 (A): H 8.247 8.247 8.292 -0.045 RESID 15 (I): N 121.877 121.877 122.982 -1.105 RESID 15 (I): C 174.650 174.650 176.453 -1.803 RESID 15 (I): CA 61.603 61.603 61.789 -0.186 RESID 15 (I): CB 37.613 37.613 38.175 -0.562 RESID 15 (I): H 8.202 8.202 8.517 -0.315 RESID 16 (S): N 123.697 123.697 123.006 0.691 RESID 16 (S): C 174.298 174.298 174.289 0.009 RESID 16 (S): CA 55.836 55.836 57.651 -1.815 RESID 16 (S): CB 63.057 63.057 63.391 -0.334 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.439 0.388 RESID 17 (P): CA 64.869 64.869 65.576 -0.707 RESID 17 (P): CB 31.142 31.142 32.001 -0.859 RESID 18 (R): N 116.504 116.504 117.201 -0.697 RESID 18 (R): C 179.351 179.351 178.202 1.149 RESID 18 (R): CA 58.833 58.833 59.515 -0.682 RESID 18 (R): CB 28.926 28.926 30.016 -1.090 RESID 18 (R): H 7.897 7.897 8.557 -0.660 RESID 19 (T): N 119.908 119.908 117.735 2.173 RESID 19 (T): C 175.817 175.817 176.711 -0.894 RESID 19 (T): CA 65.762 65.762 66.702 -0.940 RESID 19 (T): CB 67.762 67.762 68.422 -0.660 RESID 19 (T): H 7.618 7.618 7.350 0.268 RESID 20 (L): N 121.346 121.346 122.361 -1.015 RESID 20 (L): C 178.591 178.591 179.260 -0.669 RESID 20 (L): CA 57.830 57.830 58.408 -0.578 RESID 20 (L): CB 40.426 40.426 41.653 -1.227 RESID 20 (L): H 7.956 7.956 8.595 -0.639 RESID 21 (N): N 116.331 116.331 117.494 -1.163 RESID 21 (N): C 177.526 177.526 177.449 0.077 RESID 21 (N): CA 55.679 55.679 56.480 -0.801 RESID 21 (N): CB 37.657 37.657 38.813 -1.156 RESID 21 (N): H 8.517 8.517 8.302 0.215 RESID 22 (A): N 122.526 122.526 123.513 -0.987 RESID 22 (A): CA 54.428 54.428 55.181 -0.753 RESID 22 (A): CB 17.409 17.409 18.028 -0.619 RESID 22 (A): H 7.702 7.702 7.979 -0.277 RESID 23 (W): C 175.906 175.906 178.099 -2.193 RESID 23 (W): CA 58.122 58.122 60.129 -2.007 RESID 23 (W): CB 29.341 29.341 29.899 -0.558 RESID 24 (V): N 118.480 118.480 118.328 0.152 RESID 24 (V): C 178.306 178.306 177.846 0.460 RESID 24 (V): CA 66.097 66.097 66.070 0.027 RESID 24 (V): CB 30.675 30.675 31.199 -0.524 RESID 24 (V): H 8.221 8.221 8.111 0.110 RESID 25 (K): N 118.035 118.035 121.512 -3.477 RESID 25 (K): C 178.704 178.704 178.630 0.074 RESID 25 (K): CA 58.386 58.386 59.434 -1.048 RESID 25 (K): CB 30.792 30.792 32.338 -1.546 RESID 25 (K): H 7.698 7.698 7.510 0.188 RESID 26 (V): C 177.469 177.469 178.009 -0.540 RESID 26 (V): CA 65.601 65.601 66.617 -1.016 RESID 27 (V): N 120.533 120.533 118.835 1.698 RESID 27 (V): C 179.017 179.017 177.683 1.334 RESID 27 (V): CA 65.302 65.302 66.079 -0.777 RESID 27 (V): CB 29.846 29.846 30.692 -0.846 RESID 27 (V): H 7.246 7.246 7.362 -0.116 RESID 28 (E): N 119.999 119.999 119.285 0.714 RESID 28 (E): C 178.548 178.548 179.301 -0.753 RESID 28 (E): CA 58.829 58.829 59.343 -0.514 RESID 28 (E): CB 28.996 28.996 29.540 -0.544 RESID 28 (E): H 8.163 8.163 7.582 0.581 RESID 29 (E): N 116.358 116.358 118.274 -1.916 RESID 29 (E): C 178.425 178.425 178.625 -0.200 RESID 29 (E): CA 58.042 58.042 58.099 -0.057 RESID 29 (E): CB 29.953 29.953 30.430 -0.477 RESID 29 (E): H 8.002 8.002 8.021 -0.019 RESID 30 (K): N 115.943 115.943 119.549 -3.606 RESID 30 (K): C 176.723 176.723 175.828 0.895 RESID 30 (K): CA 54.979 54.979 53.936 1.043 RESID 30 (K): CB 31.428 31.428 30.142 1.286 RESID 30 (K): H 8.310 8.310 8.238 0.072 RESID 31 (A): N 123.665 123.665 123.374 0.291 RESID 31 (A): C 174.015 174.015 176.689 -2.674 RESID 31 (A): CA 52.642 52.642 54.399 -1.757 RESID 31 (A): CB 16.588 16.588 18.438 -1.850 RESID 31 (A): H 7.781 7.781 7.267 0.514 RESID 32 (F): N 113.862 113.862 117.162 -3.300 RESID 32 (F): C 174.661 174.661 174.530 0.131 RESID 32 (F): CA 57.609 57.609 55.963 1.646 RESID 32 (F): CB 36.578 36.578 37.852 -1.274 RESID 32 (F): H 7.179 7.179 8.018 -0.839 RESID 33 (S): N 114.864 114.864 117.865 -3.001 RESID 33 (S): C 173.330 173.330 174.653 -1.323 RESID 33 (S): CA 56.575 56.575 56.022 0.553 RESID 33 (S): CB 62.710 62.710 64.119 -1.409 RESID 33 (S): H 7.105 7.105 7.562 -0.457 RESID 34 (P): C 178.587 178.587 178.089 0.498 RESID 34 (P): CA 65.758 65.758 65.231 0.528 RESID 34 (P): CB 30.853 30.853 31.761 -0.908 RESID 35 (E): N 116.240 116.240 118.080 -1.840 RESID 35 (E): C 177.344 177.344 178.375 -1.031 RESID 35 (E): CA 58.325 58.325 58.694 -0.369 RESID 35 (E): CB 28.896 28.896 29.061 -0.165 RESID 35 (E): H 8.506 8.506 7.717 0.789 RESID 36 (V): N 117.206 117.206 119.702 -2.496 RESID 36 (V): C 176.812 176.812 177.153 -0.341 RESID 36 (V): CA 64.643 64.643 66.043 -1.400 RESID 36 (V): CB 30.708 30.708 32.075 -1.367 RESID 36 (V): H 8.179 8.179 7.790 0.389 RESID 37 (I): N 119.576 119.576 120.423 -0.847 RESID 37 (I): C 175.364 175.364 174.853 0.511 RESID 37 (I): CA 67.294 67.294 67.283 0.011 RESID 37 (I): CB 34.031 34.031 35.545 -1.514 RESID 37 (I): H 7.438 7.438 7.571 -0.133 RESID 38 (P): C 180.208 180.208 179.050 1.158 RESID 38 (P): CA 64.991 64.991 65.953 -0.962 RESID 38 (P): CB 29.647 29.647 31.589 -1.942 RESID 39 (M): N 116.413 116.413 116.593 -0.180 RESID 39 (M): C 177.328 177.328 178.312 -0.984 RESID 39 (M): CA 57.774 57.774 57.439 0.335 RESID 39 (M): CB 31.107 31.107 31.628 -0.520 RESID 39 (M): H 7.024 7.024 7.525 -0.501 RESID 40 (F): N 120.989 120.989 121.006 -0.017 RESID 40 (F): C 178.739 178.739 177.288 1.451 RESID 40 (F): CA 61.458 61.458 61.653 -0.195 RESID 40 (F): CB 37.571 37.571 38.931 -1.360 RESID 40 (F): H 8.736 8.736 8.980 -0.244 RESID 41 (S): N 114.834 114.834 115.651 -0.817 RESID 41 (S): C 175.784 175.784 175.773 0.011 RESID 41 (S): CA 61.979 61.979 61.456 0.523 RESID 41 (S): H 8.329 8.329 8.185 0.144 RESID 42 (A): N 122.458 122.458 123.709 -1.251 RESID 42 (A): C 180.324 180.324 180.400 -0.076 RESID 42 (A): CA 54.372 54.372 54.482 -0.110 RESID 42 (A): CB 17.418 17.418 18.930 -1.512 RESID 42 (A): H 7.710 7.710 7.458 0.252 RESID 44 (S): N 109.668 109.668 112.600 -2.932 RESID 44 (S): C 174.789 174.789 173.817 0.972 RESID 44 (S): CA 57.032 57.032 58.101 -1.069 RESID 44 (S): CB 62.801 62.801 62.674 0.127 RESID 44 (S): H 7.079 7.079 7.540 -0.461 RESID 45 (E): N 125.622 125.622 121.875 3.747 RESID 45 (E): C 178.227 178.227 177.492 0.735 RESID 45 (E): CA 57.752 57.752 57.517 0.235 RESID 45 (E): CB 28.288 28.288 29.171 -0.883 RESID 45 (E): H 7.015 7.015 7.215 -0.200 RESID 46 (G): N 115.828 115.828 110.900 4.928 RESID 46 (G): C 174.318 174.318 173.941 0.377 RESID 46 (G): CA 45.438 45.438 45.189 0.249 RESID 46 (G): H 9.212 9.212 8.613 0.599 RESID 47 (A): N 120.284 120.284 124.664 -4.380 RESID 47 (A): C 178.457 178.457 177.078 1.379 RESID 47 (A): CA 52.699 52.699 52.089 0.610 RESID 47 (A): CB 19.291 19.291 19.532 -0.241 RESID 47 (A): H 7.416 7.416 7.458 -0.042 RESID 48 (T): N 109.449 109.449 116.212 -6.763 RESID 48 (T): C 174.625 174.625 174.554 0.071 RESID 48 (T): CA 59.499 59.499 60.443 -0.944 RESID 48 (T): CB 68.913 68.913 68.593 0.320 RESID 48 (T): H 8.718 8.718 8.186 0.532 RESID 49 (P): C 176.943 176.943 178.458 -1.515 RESID 49 (P): CA 66.751 66.751 66.208 0.543 RESID 49 (P): CB 29.736 29.736 31.656 -1.920 RESID 50 (Q): N 116.424 116.424 117.273 -0.849 RESID 50 (Q): C 178.919 178.919 177.843 1.076 RESID 50 (Q): CA 59.693 59.693 59.168 0.525 RESID 50 (Q): CB 28.084 28.084 28.311 -0.227 RESID 50 (Q): H 8.342 8.342 8.252 0.090 RESID 51 (D): N 120.826 120.826 120.409 0.417 RESID 51 (D): C 178.224 178.224 179.044 -0.820 RESID 51 (D): CA 57.228 57.228 57.285 -0.057 RESID 51 (D): CB 40.617 40.617 40.574 0.043 RESID 51 (D): H 7.919 7.919 7.671 0.248 RESID 52 (L): N 120.317 120.317 119.679 0.638 RESID 52 (L): C 178.982 178.982 179.130 -0.148 RESID 52 (L): CA 57.690 57.690 58.186 -0.496 RESID 52 (L): CB 39.442 39.442 41.783 -2.341 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.235 0.928 RESID 53 (N): C 178.149 178.149 177.572 0.577 RESID 53 (N): CA 56.040 56.040 56.069 -0.029 RESID 53 (N): CB 36.716 36.716 38.565 -1.849 RESID 53 (N): H 8.595 8.595 8.404 0.191 RESID 54 (T): N 120.183 120.183 118.029 2.154 RESID 54 (T): C 177.093 177.093 176.360 0.733 RESID 54 (T): CA 66.747 66.747 67.098 -0.351 RESID 54 (T): CB 67.605 67.605 68.929 -1.324 RESID 54 (T): H 8.362 8.362 8.032 0.330 RESID 55 (M): N 120.374 120.374 119.386 0.988 RESID 55 (M): C 179.477 179.477 179.303 0.174 RESID 55 (M): CA 59.922 59.922 57.950 1.972 RESID 55 (M): CB 32.091 32.091 31.570 0.521 RESID 55 (M): H 7.905 7.905 7.985 -0.080 RESID 56 (L): N 121.034 121.034 120.145 0.889 RESID 56 (L): C 178.977 178.977 179.422 -0.445 RESID 56 (L): CA 57.690 57.690 57.568 0.122 RESID 56 (L): CB 40.223 40.223 41.341 -1.118 RESID 56 (L): H 8.525 8.525 8.053 0.472 RESID 57 (N): N 116.447 116.447 118.580 -2.133 RESID 57 (N): C 177.102 177.102 177.744 -0.642 RESID 57 (N): CA 54.773 54.773 56.026 -1.253 RESID 57 (N): CB 37.490 37.490 38.715 -1.225 RESID 57 (N): H 8.375 8.375 8.655 -0.280 RESID 58 (T): N 111.724 111.724 114.758 -3.034 RESID 58 (T): C 174.958 174.958 175.675 -0.717 RESID 58 (T): CA 63.653 63.653 65.263 -1.610 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.874 -0.391 RESID 59 (V): N 120.153 120.153 115.753 4.400 RESID 59 (V): C 175.994 175.994 176.658 -0.664 RESID 59 (V): CA 62.564 62.564 60.539 2.025 RESID 59 (V): CB 30.523 30.523 31.261 -0.738 RESID 59 (V): H 7.307 7.307 7.556 -0.249 RESID 60 (G): N 113.309 113.309 111.066 2.243 RESID 60 (G): C 174.472 174.472 175.271 -0.799 RESID 60 (G): CA 44.892 44.892 47.320 -2.428 RESID 60 (G): H 8.197 8.197 7.514 0.683 RESID 61 (G): N 108.981 108.981 108.576 0.405 RESID 61 (G): C 173.931 173.931 175.432 -1.501 RESID 61 (G): CA 44.938 44.938 45.995 -1.058 RESID 61 (G): H 8.205 8.205 8.407 -0.202 RESID 62 (H): N 119.423 119.423 122.182 -2.759 RESID 62 (H): CA 55.375 55.375 56.323 -0.948 RESID 62 (H): CB 28.338 28.338 27.910 0.428 RESID 62 (H): H 8.249 8.249 7.784 0.465 RESID 63 (Q): N 120.112 120.112 125.330 -5.218 RESID 63 (Q): C 178.619 178.619 177.102 1.517 RESID 63 (Q): CA 60.016 60.016 59.154 0.862 RESID 63 (Q): CB 27.470 27.470 28.314 -0.844 RESID 63 (Q): H 8.312 8.312 8.051 0.261 RESID 64 (A): N 122.070 122.070 122.429 -0.359 RESID 64 (A): C 180.645 180.645 178.986 1.659 RESID 64 (A): CA 54.363 54.363 54.627 -0.264 RESID 64 (A): CB 16.830 16.830 17.658 -0.828 RESID 64 (A): H 8.646 8.646 8.544 0.102 RESID 65 (A): N 122.101 122.101 121.398 0.703 RESID 65 (A): C 179.165 179.165 179.148 0.017 RESID 65 (A): CA 54.323 54.323 54.827 -0.504 RESID 65 (A): CB 17.403 17.403 18.333 -0.930 RESID 65 (A): H 7.938 7.938 8.257 -0.319 RESID 66 (M): N 115.922 115.922 118.493 -2.571 RESID 66 (M): C 179.437 179.437 178.371 1.066 RESID 66 (M): CA 56.210 56.210 58.285 -2.075 RESID 66 (M): CB 29.680 29.680 32.032 -2.352 RESID 66 (M): H 8.328 8.328 8.510 -0.182 RESID 67 (Q): N 120.598 120.598 118.442 2.156 RESID 67 (Q): C 178.374 178.374 178.447 -0.073 RESID 67 (Q): CA 58.420 58.420 58.811 -0.391 RESID 67 (Q): CB 26.882 26.882 28.188 -1.306 RESID 67 (Q): H 8.174 8.174 8.199 -0.025 RESID 68 (M): N 119.693 119.693 120.495 -0.802 RESID 68 (M): C 179.669 179.669 178.406 1.263 RESID 68 (M): CA 58.406 58.406 57.738 0.668 RESID 68 (M): CB 31.717 31.717 32.167 -0.450 RESID 68 (M): H 7.557 7.557 7.685 -0.128 RESID 69 (L): N 123.248 123.248 119.899 3.349 RESID 69 (L): C 178.454 178.454 178.855 -0.401 RESID 69 (L): CA 58.521 58.521 58.004 0.517 RESID 69 (L): CB 40.712 40.712 41.246 -0.534 RESID 69 (L): H 8.287 8.287 8.397 -0.110 RESID 70 (K): N 119.528 119.528 120.130 -0.602 RESID 70 (K): C 178.891 178.891 178.633 0.258 RESID 70 (K): CA 59.369 59.369 60.398 -1.029 RESID 70 (K): CB 30.800 30.800 32.273 -1.473 RESID 70 (K): H 8.306 8.306 8.360 -0.054 RESID 71 (E): N 119.059 119.059 118.135 0.924 RESID 71 (E): C 179.464 179.464 179.221 0.243 RESID 71 (E): CA 59.103 59.103 59.095 0.008 RESID 71 (E): CB 28.395 28.395 29.173 -0.778 RESID 71 (E): H 8.163 8.163 7.928 0.235 RESID 72 (T): N 117.976 117.976 116.893 1.083 RESID 72 (T): C 175.916 175.916 176.478 -0.562 RESID 72 (T): CA 66.907 66.907 67.335 -0.428 RESID 72 (T): CB 68.163 68.163 68.671 -0.508 RESID 72 (T): H 7.794 7.794 7.671 0.123 RESID 73 (I): N 122.293 122.293 122.029 0.264 RESID 73 (I): C 176.844 176.844 177.585 -0.741 RESID 73 (I): CA 65.347 65.347 65.770 -0.423 RESID 73 (I): CB 37.020 37.020 37.841 -0.821 RESID 73 (I): H 8.260 8.260 8.584 -0.324 RESID 74 (N): N 116.956 116.956 118.141 -1.185 RESID 74 (N): C 178.642 178.642 177.609 1.033 RESID 74 (N): CA 55.588 55.588 56.767 -1.179 RESID 74 (N): CB 37.023 37.023 38.184 -1.161 RESID 74 (N): H 8.165 8.165 8.575 -0.410 RESID 75 (E): N 122.128 122.128 120.686 1.442 RESID 75 (E): C 179.549 179.549 178.592 0.957 RESID 75 (E): CA 58.896 58.896 59.088 -0.192 RESID 75 (E): CB 28.408 28.408 29.216 -0.808 RESID 75 (E): H 7.915 7.915 7.860 0.055 RESID 76 (E): N 120.857 120.857 118.928 1.929 RESID 76 (E): C 179.419 179.419 178.606 0.813 RESID 76 (E): CA 57.647 57.647 58.345 -0.698 RESID 76 (E): CB 26.078 26.078 28.376 -2.298 RESID 76 (E): H 8.090 8.090 8.102 -0.012 RESID 77 (A): N 124.318 124.318 121.296 3.022 RESID 77 (A): C 178.886 178.886 179.577 -0.691 RESID 77 (A): CA 54.437 54.437 54.861 -0.424 RESID 77 (A): CB 16.640 16.640 17.973 -1.333 RESID 77 (A): H 8.246 8.246 7.934 0.312 RESID 78 (A): N 119.667 119.667 120.562 -0.895 RESID 78 (A): C 181.374 181.374 179.966 1.408 RESID 78 (A): CA 54.261 54.261 54.969 -0.708 RESID 78 (A): CB 16.777 16.777 18.228 -1.451 RESID 78 (A): H 7.439 7.439 7.720 -0.281 RESID 79 (E): N 121.472 121.472 118.949 2.523 RESID 79 (E): C 178.435 178.435 178.509 -0.074 RESID 79 (E): CA 58.099 58.099 58.922 -0.823 RESID 79 (E): CB 28.086 28.086 29.622 -1.536 RESID 79 (E): H 7.696 7.696 7.618 0.078 RESID 80 (W): N 121.572 121.572 122.355 -0.783 RESID 80 (W): C 179.617 179.617 177.942 1.675 RESID 80 (W): CA 61.361 61.361 60.488 0.873 RESID 80 (W): CB 28.839 28.839 29.749 -0.910 RESID 80 (W): H 8.413 8.413 8.709 -0.296 RESID 81 (D): N 120.002 120.002 118.556 1.446 RESID 81 (D): C 178.558 178.558 178.317 0.241 RESID 81 (D): CA 57.136 57.136 57.079 0.057 RESID 81 (D): CB 38.951 38.951 40.879 -1.928 RESID 81 (D): H 8.161 8.161 8.160 0.001 RESID 82 (R): N 121.010 121.010 118.294 2.716 RESID 82 (R): C 178.218 178.218 178.458 -0.240 RESID 82 (R): CA 58.773 58.773 58.289 0.484 RESID 82 (R): CB 29.605 29.605 30.069 -0.464 RESID 82 (R): H 7.766 7.766 7.435 0.331 RESID 83 (L): N 117.107 117.107 118.369 -1.262 RESID 83 (L): C 176.303 176.303 177.179 -0.876 RESID 83 (L): CA 54.728 54.728 56.649 -1.921 RESID 83 (L): CB 41.570 41.570 42.341 -0.771 RESID 83 (L): H 7.525 7.525 7.911 -0.386 RESID 84 (H): N 117.358 117.358 114.402 2.956 RESID 84 (H): CA 52.667 52.667 52.613 0.054 RESID 84 (H): CB 26.492 26.492 28.602 -2.110 RESID 84 (H): H 7.603 7.603 7.913 -0.310 RESID 85 (P): C 177.121 177.121 176.856 0.265 RESID 85 (P): CA 62.693 62.693 62.593 0.101 RESID 85 (P): CB 30.970 30.970 32.465 -1.495 RESID 86 (V): N 121.059 121.059 119.070 1.989 RESID 86 (V): C 176.303 176.303 176.024 0.279 RESID 86 (V): CA 61.702 61.702 62.685 -0.983 RESID 86 (V): CB 31.957 31.957 32.455 -0.498 RESID 86 (V): H 8.126 8.126 8.037 0.089 RESID 87 (H): N 125.415 125.415 121.215 4.200 RESID 87 (H): CA 55.425 55.425 54.569 0.856 RESID 87 (H): CB 29.192 29.192 30.080 -0.888 RESID 87 (H): H 8.746 8.746 7.775 0.971 RESID 88 (A): N 127.648 127.648 128.339 -0.691 RESID 88 (A): C 177.480 177.480 178.301 -0.821 RESID 88 (A): CA 51.855 51.855 52.716 -0.861 RESID 88 (A): CB 18.400 18.400 18.739 -0.339 RESID 88 (A): H 8.377 8.377 8.781 -0.404 RESID 89 (G): N 109.302 109.302 109.467 -0.165 RESID 89 (G): C 171.236 171.236 172.970 -1.734 RESID 89 (G): CA 43.948 43.948 43.924 0.024 RESID 89 (G): H 7.929 7.929 8.304 -0.375 RESID 90 (P): C 176.953 176.953 176.445 0.508 RESID 90 (P): CA 62.511 62.511 62.940 -0.429 RESID 90 (P): CB 31.228 31.228 32.794 -1.566 RESID 91 (I): N 122.181 122.181 117.054 5.127 RESID 91 (I): C 175.776 175.776 175.457 0.319 RESID 91 (I): CA 59.711 59.711 60.351 -0.640 RESID 91 (I): CB 37.679 37.679 38.508 -0.829 RESID 91 (I): H 8.239 8.239 8.068 0.171 RESID 92 (A): N 130.746 130.746 129.890 0.856 RESID 92 (A): C 175.049 175.049 177.323 -2.274 RESID 92 (A): CA 50.054 50.054 50.623 -0.569 RESID 92 (A): CB 17.059 17.059 18.253 -1.194 RESID 92 (A): H 8.260 8.260 8.461 -0.201 RESID 93 (P): C 178.165 178.165 177.175 0.990 RESID 93 (P): CA 63.580 63.580 64.466 -0.886 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.275 112.275 103.764 8.511 RESID 94 (G): C 174.269 174.269 173.848 0.421 RESID 94 (G): CA 44.895 44.895 44.934 -0.039 RESID 94 (G): H 8.610 8.610 8.147 0.463 RESID 95 (Q): N 120.052 120.052 118.831 1.221 RESID 95 (Q): C 175.195 175.195 175.313 -0.118 RESID 95 (Q): CA 54.175 54.175 54.202 -0.027 RESID 95 (Q): CB 28.925 28.925 31.126 -2.201 RESID 95 (Q): H 7.785 7.785 7.915 -0.130 RESID 96 (M): N 121.572 121.572 119.788 1.784 RESID 96 (M): C 176.072 176.072 175.897 0.175 RESID 96 (M): CA 54.297 54.297 53.459 0.838 RESID 96 (M): CB 33.491 33.491 34.392 -0.901 RESID 96 (M): H 8.414 8.414 8.301 0.113 RESID 97 (R): N 123.907 123.907 124.798 -0.891 RESID 97 (R): C 174.875 174.875 176.106 -1.231 RESID 97 (R): CA 54.851 54.851 56.435 -1.584 RESID 97 (R): CB 29.102 29.102 31.060 -1.958 RESID 97 (R): H 8.664 8.664 8.597 0.067 RESID 98 (E): N 123.482 123.482 125.977 -2.495 RESID 98 (E): C 174.698 174.698 175.035 -0.337 RESID 98 (E): CA 53.830 53.830 54.676 -0.846 RESID 98 (E): CB 28.870 28.870 29.536 -0.666 RESID 98 (E): H 8.642 8.642 8.806 -0.164 RESID 99 (P): C 177.311 177.311 176.823 0.488 RESID 99 (P): CA 62.255 62.255 62.017 0.239 RESID 100 (R): N 122.208 122.208 120.933 1.275 RESID 100 (R): C 178.541 178.541 178.538 0.003 RESID 100 (R): CA 52.801 52.801 54.118 -1.317 RESID 100 (R): CB 29.642 29.642 31.378 -1.736 RESID 100 (R): H 9.697 9.697 8.468 1.229 RESID 101 (G): N 117.170 117.170 108.722 8.448 RESID 101 (G): C 176.082 176.082 176.019 0.063 RESID 101 (G): CA 48.020 48.020 47.412 0.608 RESID 101 (G): H 11.573 11.573 9.197 2.376 RESID 102 (S): N 115.094 115.094 115.333 -0.239 RESID 102 (S): C 176.937 176.937 175.851 1.086 RESID 102 (S): CA 60.434 60.434 60.584 -0.150 RESID 102 (S): CB 61.273 61.273 62.319 -1.046 RESID 102 (S): H 9.196 9.196 8.376 0.820 RESID 103 (D): N 123.328 123.328 123.738 -0.410 RESID 103 (D): C 179.792 179.792 177.901 1.891 RESID 103 (D): CA 56.436 56.436 56.927 -0.491 RESID 103 (D): CB 40.620 40.620 40.373 0.247 RESID 103 (D): H 7.310 7.310 7.363 -0.053 RESID 104 (I): N 126.102 126.102 118.996 7.106 RESID 104 (I): C 172.720 172.720 176.514 -3.794 RESID 104 (I): CA 65.307 65.307 64.007 1.300 RESID 104 (I): CB 35.733 35.733 37.429 -1.696 RESID 104 (I): H 7.372 7.372 7.432 -0.060 RESID 105 (A): N 112.554 112.554 118.245 -5.691 RESID 105 (A): C 177.247 177.247 177.570 -0.323 RESID 105 (A): CA 50.100 50.100 51.631 -1.531 RESID 105 (A): CB 17.583 17.583 19.127 -1.544 RESID 105 (A): H 6.904 6.904 7.541 -0.637 RESID 106 (G): N 102.538 102.538 106.868 -4.330 RESID 106 (G): C 173.806 173.806 175.568 -1.762 RESID 106 (G): CA 44.927 44.927 45.741 -0.814 RESID 106 (G): H 6.898 6.898 7.262 -0.364 RESID 107 (T): N 113.544 113.544 115.058 -1.514 RESID 107 (T): C 177.016 177.016 175.659 1.357 RESID 107 (T): CA 63.516 63.516 65.012 -1.496 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.163 8.163 7.958 0.205 RESID 108 (T): N 106.573 106.573 113.006 -6.433 RESID 108 (T): C 173.268 173.268 174.153 -0.885 RESID 108 (T): CA 60.605 60.605 61.587 -0.981 RESID 108 (T): CB 68.841 68.841 69.640 -0.799 RESID 108 (T): H 7.075 7.075 7.590 -0.515 RESID 109 (S): N 112.536 112.536 117.076 -4.540 RESID 109 (S): C 174.094 174.094 173.684 0.410 RESID 109 (S): CA 53.701 53.701 56.946 -3.245 RESID 109 (S): CB 65.895 65.895 66.755 -0.860 RESID 109 (S): H 7.060 7.060 7.766 -0.706 RESID 110 (T): N 113.004 113.004 114.045 -1.041 RESID 110 (T): C 175.876 175.876 175.708 0.168 RESID 110 (T): CA 59.162 59.162 60.110 -0.948 RESID 110 (T): CB 70.769 70.769 70.371 0.398 RESID 110 (T): H 8.787 8.787 8.318 0.469 RESID 111 (L): N 122.967 122.967 123.737 -0.770 RESID 111 (L): C 178.174 178.174 178.244 -0.070 RESID 111 (L): CA 56.860 56.860 58.133 -1.273 RESID 111 (L): CB 39.984 39.984 41.123 -1.139 RESID 111 (L): H 8.741 8.741 8.708 0.033 RESID 112 (Q): N 116.024 116.024 117.057 -1.033 RESID 112 (Q): C 179.694 179.694 178.553 1.141 RESID 112 (Q): CA 59.104 59.104 59.351 -0.247 RESID 112 (Q): CB 26.831 26.831 27.721 -0.890 RESID 112 (Q): H 8.081 8.081 8.806 -0.725 RESID 113 (E): N 121.141 121.141 120.004 1.137 RESID 113 (E): C 177.759 177.759 179.046 -1.287 RESID 113 (E): CA 58.358 58.358 59.090 -0.732 RESID 113 (E): CB 28.283 28.283 29.149 -0.866 RESID 113 (E): H 7.593 7.593 7.648 -0.055 RESID 114 (Q): N 118.198 118.198 119.377 -1.179 RESID 114 (Q): C 178.242 178.242 178.651 -0.409 RESID 114 (Q): CA 59.583 59.583 59.445 0.138 RESID 114 (Q): CB 26.944 26.944 28.944 -2.000 RESID 114 (Q): H 7.933 7.933 8.162 -0.229 RESID 115 (I): N 118.448 118.448 120.109 -1.661 RESID 115 (I): C 179.560 179.560 178.370 1.190 RESID 115 (I): CA 65.155 65.155 64.786 0.369 RESID 115 (I): CB 37.279 37.279 37.774 -0.495 RESID 115 (I): H 8.568 8.568 8.619 -0.051 RESID 116 (G): N 111.302 111.302 108.081 3.221 RESID 116 (G): C 176.050 176.050 175.615 0.435 RESID 116 (G): CA 46.771 46.771 46.837 -0.066 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.023 0.853 RESID 117 (W): C 178.942 178.942 178.216 0.726 RESID 117 (W): CA 61.621 61.621 58.697 2.924 RESID 117 (W): CB 26.857 26.857 29.503 -2.646 RESID 117 (W): H 8.199 8.199 7.817 0.382 RESID 118 (M): N 116.528 116.528 118.284 -1.756 RESID 118 (M): C 177.384 177.384 177.289 0.095 RESID 118 (M): CA 59.275 59.275 57.817 1.458 RESID 118 (M): CB 33.959 33.959 32.393 1.566 RESID 118 (M): H 8.442 8.442 8.365 0.077 RESID 119 (T): N 105.036 105.036 108.717 -3.681 RESID 119 (T): C 173.698 173.698 174.636 -0.938 RESID 119 (T): CA 60.667 60.667 61.548 -0.881 RESID 119 (T): CB 69.513 69.513 69.165 0.348 RESID 119 (T): H 7.840 7.840 7.822 0.018 RESID 120 (H): N 123.828 123.828 123.467 0.361 RESID 120 (H): CA 56.865 56.865 56.492 0.373 RESID 120 (H): CB 28.064 28.064 31.298 -3.234 RESID 120 (H): H 7.160 7.160 7.870 -0.710 RESID 121 (N): N 119.862 119.862 120.269 -0.407 RESID 121 (N): C 172.676 172.676 173.472 -0.796 RESID 121 (N): CA 48.832 48.832 50.647 -1.815 RESID 121 (N): CB 39.097 39.097 38.116 0.981 RESID 121 (N): H 7.310 7.310 7.401 -0.091 RESID 123 (P): C 177.534 177.534 176.083 1.451 RESID 123 (P): CA 63.741 63.741 63.249 0.492 RESID 123 (P): CB 31.775 31.775 32.262 -0.487 RESID 124 (I): N 122.925 122.925 121.973 0.952 RESID 124 (I): C 176.283 176.283 174.811 1.472 RESID 124 (I): CA 58.730 58.730 57.185 1.545 RESID 124 (I): CB 37.233 37.233 37.903 -0.670 RESID 124 (I): H 8.174 8.174 8.635 -0.461 RESID 125 (P): C 176.868 176.868 177.616 -0.748 RESID 125 (P): CA 62.385 62.385 62.097 0.288 RESID 125 (P): CB 27.782 27.782 29.728 -1.946 RESID 126 (V): N 116.272 116.272 118.636 -2.364 RESID 126 (V): C 176.584 176.584 177.197 -0.613 RESID 126 (V): CA 65.369 65.369 65.713 -0.344 RESID 126 (V): CB 29.835 29.835 30.441 -0.606 RESID 126 (V): H 8.968 8.968 8.113 0.855 RESID 127 (G): N 106.453 106.453 108.810 -2.357 RESID 127 (G): C 174.703 174.703 175.550 -0.847 RESID 127 (G): CA 46.759 46.759 47.264 -0.505 RESID 127 (G): H 7.649 7.649 8.429 -0.780 RESID 128 (E): N 121.659 121.659 121.850 -0.191 RESID 128 (E): C 179.564 179.564 178.638 0.926 RESID 128 (E): CA 57.803 57.803 59.107 -1.304 RESID 128 (E): CB 28.427 28.427 29.514 -1.087 RESID 128 (E): H 7.491 7.491 7.530 -0.039 RESID 129 (I): N 121.519 121.519 119.694 1.825 RESID 129 (I): C 176.160 176.160 177.574 -1.414 RESID 129 (I): CA 64.796 64.796 63.622 1.174 RESID 129 (I): CB 37.048 37.048 36.409 0.639 RESID 129 (I): H 7.994 7.994 7.988 0.006 RESID 130 (Y): N 117.160 117.160 120.174 -3.014 RESID 130 (Y): C 178.253 178.253 177.332 0.921 RESID 130 (Y): CA 55.169 55.169 60.319 -5.150 RESID 130 (Y): CB 35.832 35.832 37.767 -1.935 RESID 130 (Y): H 7.161 7.161 7.715 -0.554 RESID 131 (K): N 116.788 116.788 119.368 -2.580 RESID 131 (K): C 177.725 177.725 178.918 -1.193 RESID 131 (K): CA 59.987 59.987 59.816 0.171 RESID 131 (K): CB 31.065 31.065 32.142 -1.077 RESID 131 (K): H 7.892 7.892 7.793 0.099 RESID 132 (R): N 118.026 118.026 119.075 -1.049 RESID 132 (R): C 179.174 179.174 178.980 0.194 RESID 132 (R): CA 59.443 59.443 59.355 0.088 RESID 132 (R): CB 28.352 28.352 29.705 -1.353 RESID 132 (R): H 7.443 7.443 7.807 -0.364 RESID 133 (W): N 122.221 122.221 119.530 2.691 RESID 133 (W): C 178.412 178.412 178.956 -0.544 RESID 133 (W): CA 57.964 57.964 58.993 -1.029 RESID 133 (W): CB 28.473 28.473 28.296 0.177 RESID 133 (W): H 7.838 7.838 7.593 0.245 RESID 134 (I): N 119.651 119.651 120.004 -0.353 RESID 134 (I): C 178.206 178.206 178.262 -0.056 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.458 -0.559 RESID 134 (I): H 8.356 8.356 7.908 0.448 RESID 135 (I): N 121.563 121.563 120.012 1.551 RESID 135 (I): C 178.458 178.458 178.081 0.377 RESID 135 (I): CA 65.746 65.746 65.363 0.383 RESID 135 (I): CB 36.587 36.587 37.679 -1.093 RESID 135 (I): H 8.721 8.721 8.117 0.604 RESID 136 (L): N 122.910 122.910 120.918 1.992 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.045 0.317 RESID 136 (L): CB 40.278 40.278 41.375 -1.097 RESID 136 (L): H 8.195 8.195 8.218 -0.023 RESID 137 (G): N 108.300 108.300 106.964 1.336 RESID 137 (G): C 175.559 175.559 176.091 -0.532 RESID 137 (G): CA 47.114 47.114 47.256 -0.142 RESID 137 (G): H 8.104 8.104 8.058 0.046 RESID 138 (L): N 123.101 123.101 122.755 0.346 RESID 138 (L): C 178.850 178.850 178.775 0.075 RESID 138 (L): CA 57.568 57.568 57.620 -0.052 RESID 138 (L): CB 40.986 40.986 41.429 -0.443 RESID 138 (L): H 9.333 9.333 8.268 1.065 RESID 139 (N): N 117.852 117.852 117.539 0.313 RESID 139 (N): C 177.742 177.742 177.447 0.295 RESID 139 (N): CA 56.533 56.533 56.563 -0.030 RESID 139 (N): CB 38.540 38.540 38.459 0.081 RESID 139 (N): H 8.600 8.600 8.348 0.252 RESID 140 (K): N 119.693 119.693 120.392 -0.699 RESID 140 (K): C 178.941 178.941 179.052 -0.111 RESID 140 (K): CA 59.532 59.532 59.390 0.142 RESID 140 (K): CB 31.590 31.590 32.366 -0.776 RESID 140 (K): H 7.498 7.498 7.552 -0.054 RESID 141 (I): N 120.496 120.496 120.138 0.358 RESID 141 (I): C 178.242 178.242 177.929 0.313 RESID 141 (I): CA 64.715 64.715 65.391 -0.676 RESID 141 (I): CB 37.361 37.361 38.093 -0.732 RESID 141 (I): H 7.830 7.830 7.969 -0.139 RESID 142 (V): N 118.907 118.907 118.980 -0.073 RESID 142 (V): C 178.837 178.837 177.939 0.898 RESID 142 (V): CA 65.073 65.073 65.947 -0.874 RESID 142 (V): CB 30.815 30.815 31.289 -0.474 RESID 142 (V): H 8.405 8.405 8.225 0.180 RESID 143 (R): N 118.053 118.053 119.527 -1.474 RESID 143 (R): C 177.905 177.905 178.095 -0.190 RESID 143 (R): CA 57.985 57.985 58.718 -0.733 RESID 143 (R): CB 29.022 29.022 30.471 -1.449 RESID 143 (R): H 7.497 7.497 8.113 -0.616 RESID 144 (M): N 117.938 117.938 118.089 -0.151 RESID 144 (M): C 177.038 177.038 176.538 0.500 RESID 144 (M): CA 57.002 57.002 56.257 0.745 RESID 144 (M): CB 31.937 31.937 33.100 -1.163 RESID 144 (M): H 7.794 7.794 7.513 0.281 RESID 145 (Y): N 117.996 117.996 121.867 -3.871 RESID 145 (Y): C 175.823 175.823 175.175 0.648 RESID 145 (Y): CA 58.392 58.392 59.411 -1.019 RESID 145 (Y): CB 38.055 38.055 38.701 -0.646 RESID 145 (Y): H 7.957 7.957 7.805 0.152 RESID 146 (S): N 117.703 117.703 119.724 -2.021 RESID 146 (S): CA 55.843 55.843 55.736 0.107 RESID 146 (S): CB 62.819 62.819 62.599 0.220 RESID 146 (S): H 7.816 7.816 8.372 -0.556 RESID 147 (P): C 177.307 177.307 176.784 0.523 RESID 147 (P): CA 62.982 62.982 63.079 -0.097 RESID 147 (P): CB 31.105 31.105 32.121 -1.016 RESID 148 (T): N 114.189 114.189 110.671 3.518 RESID 148 (T): C 174.384 174.384 175.363 -0.979 RESID 148 (T): CA 61.754 61.754 62.049 -0.295 RESID 148 (T): CB 69.126 69.126 69.515 -0.389 RESID 148 (T): H 8.243 8.243 8.027 0.216 RESID 149 (S): N 118.039 118.039 115.571 2.468 RESID 149 (S): C 176.049 176.049 176.257 -0.208 RESID 149 (S): CA 57.084 57.084 58.589 -1.505 RESID 149 (S): CB 63.773 63.773 63.323 0.450 RESID 149 (S): H 8.209 8.209 8.851 -0.642 RESID 150 (I): N 123.218 123.218 122.536 0.682 RESID 150 (I): C 175.838 175.838 177.679 -1.841 RESID 150 (I): CA 61.409 61.409 64.154 -2.745 RESID 150 (I): CB 37.304 37.304 37.776 -0.471 RESID 150 (I): H 8.462 8.462 8.025 0.437 RESID 151 (L): N 120.025 120.025 120.078 -0.053 RESID 151 (L): C 177.716 177.716 177.054 0.662 RESID 151 (L): CA 56.064 56.064 57.482 -1.418 RESID 151 (L): CB 40.557 40.557 42.148 -1.591 RESID 151 (L): H 7.571 7.571 8.396 -0.825 RESID 152 (D): N 116.908 116.908 116.504 0.404 RESID 152 (D): C 175.895 175.895 176.448 -0.553 RESID 152 (D): CA 53.746 53.746 53.335 0.411 RESID 152 (D): CB 41.286 41.286 40.857 0.429 RESID 152 (D): H 7.630 7.630 7.821 -0.191 RESID 153 (I): N 122.319 122.319 123.342 -1.023 RESID 153 (I): C 173.853 173.853 175.250 -1.397 RESID 153 (I): CA 59.638 59.638 60.954 -1.316 RESID 153 (I): CB 34.747 34.747 35.518 -0.771 RESID 153 (I): H 7.403 7.403 7.602 -0.199 RESID 154 (R): N 124.387 124.387 126.308 -1.921 RESID 154 (R): C 175.827 175.827 175.153 0.674 RESID 154 (R): CA 53.765 53.765 54.062 -0.297 RESID 154 (R): CB 31.680 31.680 32.599 -0.919 RESID 154 (R): H 8.139 8.139 7.897 0.242 RESID 155 (Q): N 127.249 127.249 125.518 1.731 RESID 155 (Q): C 177.138 177.138 176.463 0.675 RESID 155 (Q): CA 55.402 55.402 56.077 -0.675 RESID 155 (Q): CB 26.369 26.369 29.243 -2.874 RESID 155 (Q): H 7.672 7.672 7.623 0.049 RESID 156 (G): N 116.938 116.938 113.571 3.367 RESID 156 (G): C 173.487 173.487 174.860 -1.373 RESID 156 (G): CA 44.636 44.636 43.396 1.240 RESID 156 (G): H 9.758 9.758 9.027 0.731 RESID 157 (P): C 177.032 177.032 177.227 -0.195 RESID 157 (P): CA 65.230 65.230 64.675 0.555 RESID 157 (P): CB 29.734 29.734 32.030 -2.296 RESID 158 (K): N 115.461 115.461 116.001 -0.540 RESID 158 (K): C 175.647 175.647 175.715 -0.068 RESID 158 (K): CA 53.583 53.583 55.267 -1.684 RESID 158 (K): CB 31.253 31.253 32.785 -1.532 RESID 158 (K): H 8.450 8.450 8.060 0.390 RESID 159 (E): N 126.095 126.095 122.145 3.950 RESID 159 (E): C 174.613 174.613 174.853 -0.240 RESID 159 (E): CA 53.043 53.043 53.590 -0.548 RESID 159 (E): CB 30.960 30.960 30.321 0.639 RESID 159 (E): H 6.953 6.953 7.558 -0.605 RESID 160 (P): C 177.565 177.565 176.961 0.604 RESID 160 (P): CA 62.981 62.981 63.225 -0.244 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 125.221 3.066 RESID 161 (F): C 176.802 176.802 176.869 -0.067 RESID 161 (F): CA 62.535 62.535 62.277 0.258 RESID 161 (F): CB 38.448 38.448 39.725 -1.277 RESID 161 (F): H 9.394 9.394 9.179 0.215 RESID 162 (R): N 116.012 116.012 117.475 -1.463 RESID 162 (R): C 177.306 177.306 177.430 -0.124 RESID 162 (R): CA 59.309 59.309 58.643 0.666 RESID 162 (R): CB 28.973 28.973 28.746 0.227 RESID 162 (R): H 8.971 8.971 8.396 0.575 RESID 163 (D): N 119.311 119.311 120.800 -1.489 RESID 163 (D): C 178.200 178.200 177.587 0.613 RESID 163 (D): CA 56.674 56.674 56.794 -0.120 RESID 163 (D): CB 39.404 39.404 40.721 -1.317 RESID 163 (D): H 6.904 6.904 7.753 -0.849 RESID 164 (Y): N 124.751 124.751 121.808 2.943 RESID 164 (Y): C 175.827 175.827 177.621 -1.794 RESID 164 (Y): CA 59.022 59.022 60.886 -1.864 RESID 164 (Y): CB 37.334 37.334 38.217 -0.883 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.980 1.471 RESID 165 (V): C 177.809 177.809 177.876 -0.067 RESID 165 (V): CA 65.890 65.890 66.839 -0.949 RESID 165 (V): CB 30.516 30.516 31.070 -0.554 RESID 165 (V): H 8.199 8.199 8.016 0.183 RESID 166 (D): N 117.911 117.911 119.603 -1.692 RESID 166 (D): C 178.810 178.810 179.005 -0.195 RESID 166 (D): CA 57.211 57.211 57.489 -0.278 RESID 166 (D): CB 40.419 40.419 40.121 0.298 RESID 166 (D): H 7.436 7.436 7.805 -0.369 RESID 167 (R): N 119.417 119.417 119.702 -0.285 RESID 167 (R): C 178.956 178.956 178.682 0.274 RESID 167 (R): CA 59.500 59.500 59.588 -0.088 RESID 167 (R): CB 29.748 29.748 30.265 -0.517 RESID 167 (R): H 7.846 7.846 7.950 -0.104 RESID 168 (F): N 124.802 124.802 121.470 3.332 RESID 168 (F): C 177.173 177.173 177.099 0.074 RESID 168 (F): CA 61.738 61.738 61.841 -0.103 RESID 168 (F): CB 38.397 38.397 38.785 -0.388 RESID 168 (F): H 8.937 8.937 8.575 0.362 RESID 169 (Y): N 116.773 116.773 119.374 -2.601 RESID 169 (Y): C 178.933 178.933 177.442 1.491 RESID 169 (Y): CA 62.795 62.795 62.288 0.507 RESID 169 (Y): CB 36.463 36.463 38.479 -2.016 RESID 169 (Y): H 8.588 8.588 8.754 -0.166 RESID 170 (K): N 121.137 121.137 119.392 1.745 RESID 170 (K): C 179.460 179.460 179.232 0.228 RESID 170 (K): CA 59.469 59.469 59.398 0.071 RESID 170 (K): CB 31.416 31.416 31.992 -0.576 RESID 170 (K): H 8.188 8.188 8.374 -0.186 RESID 171 (T): N 117.164 117.164 116.785 0.379 RESID 171 (T): C 175.757 175.757 176.146 -0.389 RESID 171 (T): CA 65.985 65.985 66.171 -0.187 RESID 171 (T): CB 67.866 67.866 68.683 -0.817 RESID 171 (T): H 7.593 7.593 7.883 -0.290 RESID 172 (L): N 122.652 122.652 121.905 0.747 RESID 172 (L): C 178.272 178.272 178.999 -0.727 RESID 172 (L): CA 57.093 57.093 57.564 -0.471 RESID 172 (L): CB 41.061 41.061 41.495 -0.434 RESID 172 (L): H 7.822 7.822 8.060 -0.238 RESID 173 (R): N 116.836 116.836 118.761 -1.925 RESID 173 (R): C 177.861 177.861 178.078 -0.217 RESID 173 (R): CA 57.454 57.454 58.101 -0.647 RESID 173 (R): CB 28.836 28.836 29.431 -0.595 RESID 173 (R): H 7.868 7.868 8.005 -0.137 RESID 174 (A): N 122.072 122.072 119.572 2.500 RESID 174 (A): C 178.754 178.754 177.471 1.283 RESID 174 (A): CA 53.140 53.140 52.252 0.888 RESID 174 (A): CB 17.696 17.696 19.038 -1.342 RESID 174 (A): H 7.502 7.502 7.288 0.214 RESID 175 (E): N 118.608 118.608 119.121 -0.513 RESID 175 (E): CA 56.862 56.862 55.054 1.808 RESID 175 (E): CB 29.061 29.061 30.141 -1.080 RESID 175 (E): H 7.891 7.891 7.438 0.453 RESID 176 (Q): C 176.010 176.010 174.716 1.294 RESID 176 (Q): CA 55.871 55.871 55.474 0.397 RESID 176 (Q): CB 27.612 27.612 28.157 -0.545 RESID 177 (A): N 123.211 123.211 126.660 -3.449 RESID 177 (A): C 177.935 177.935 176.068 1.867 RESID 177 (A): CA 52.492 52.492 50.684 1.808 RESID 177 (A): CB 18.267 18.267 21.197 -2.930 RESID 177 (A): H 7.910 7.910 8.231 -0.321 RESID 178 (S): N 114.405 114.405 115.392 -0.987 RESID 178 (S): C 174.829 174.829 175.699 -0.870 RESID 178 (S): CA 57.818 57.818 58.618 -0.800 RESID 178 (S): CB 63.324 63.324 64.751 -1.427 RESID 178 (S): H 8.050 8.050 8.338 -0.288 RESID 179 (Q): N 121.601 121.601 121.486 0.115 RESID 179 (Q): CA 56.477 56.477 59.294 -2.817 RESID 179 (Q): CB 28.612 28.612 28.704 -0.092 RESID 179 (Q): H 8.387 8.387 9.075 -0.688 RESID 182 (K): C 177.038 177.038 178.865 -1.827 RESID 183 (N): N 119.440 119.440 119.031 0.409 RESID 183 (N): C 175.535 175.535 177.364 -1.829 RESID 183 (N): CA 53.510 53.510 56.750 -3.240 RESID 183 (N): CB 38.063 38.063 38.470 -0.407 RESID 183 (N): H 8.361 8.361 8.358 0.003 RESID 184 (A): N 123.874 123.874 122.469 1.405 RESID 184 (A): C 178.395 178.395 179.091 -0.696 RESID 184 (A): CA 53.252 53.252 54.949 -1.697 RESID 184 (A): CB 18.013 18.013 18.296 -0.283 RESID 184 (A): H 8.113 8.113 7.640 0.473 RESID 185 (A): N 122.374 122.374 121.006 1.368 RESID 185 (A): C 179.011 179.011 179.591 -0.580 RESID 185 (A): CA 52.991 52.991 55.491 -2.500 RESID 185 (A): CB 17.509 17.509 18.418 -0.909 RESID 185 (A): H 8.228 8.228 7.911 0.317 RESID 186 (T): N 114.868 114.868 110.176 4.692 RESID 186 (T): C 175.524 175.524 176.889 -1.365 RESID 186 (T): CA 64.805 64.805 65.702 -0.897 RESID 186 (T): CB 68.599 68.599 69.172 -0.573 RESID 186 (T): H 8.065 8.065 7.998 0.067 RESID 187 (E): N 120.429 120.429 120.174 0.255 RESID 187 (E): C 177.966 177.966 177.577 0.389 RESID 187 (E): CA 59.121 59.121 58.465 0.656 RESID 187 (E): CB 28.388 28.388 30.313 -1.925 RESID 187 (E): H 8.501 8.501 8.137 0.364 RESID 188 (T): N 113.138 113.138 113.628 -0.490 RESID 188 (T): C 176.432 176.432 175.881 0.551 RESID 188 (T): CA 64.518 64.518 64.527 -0.009 RESID 188 (T): CB 68.412 68.412 70.337 -1.925 RESID 188 (T): H 7.655 7.655 8.248 -0.593 RESID 189 (L): N 123.675 123.675 123.691 -0.016 RESID 189 (L): C 177.464 177.464 178.306 -0.842 RESID 189 (L): CA 57.020 57.020 58.127 -1.107 RESID 189 (L): CB 41.061 41.061 40.999 0.062 RESID 189 (L): H 7.774 7.774 7.925 -0.151 RESID 190 (L): N 119.986 119.986 120.518 -0.532 RESID 190 (L): C 180.380 180.380 177.901 2.479 RESID 190 (L): CA 57.020 57.020 57.816 -0.796 RESID 190 (L): CB 40.622 40.622 41.193 -0.571 RESID 190 (L): H 7.555 7.555 7.743 -0.188 RESID 191 (V): N 117.204 117.204 112.347 4.857 RESID 191 (V): C 177.419 177.419 178.594 -1.175 RESID 191 (V): CA 65.633 65.633 64.183 1.450 RESID 191 (V): CB 30.956 30.956 31.199 -0.243 RESID 191 (V): H 7.362 7.362 7.303 0.059 RESID 192 (Q): N 117.410 117.410 121.148 -3.738 RESID 192 (Q): C 177.688 177.688 177.753 -0.065 RESID 192 (Q): CA 58.390 58.390 58.568 -0.178 RESID 192 (Q): CB 27.993 27.993 28.620 -0.627 RESID 192 (Q): H 7.833 7.833 8.618 -0.785 RESID 193 (N): N 115.828 115.828 115.007 0.821 RESID 193 (N): C 174.885 174.885 173.964 0.921 RESID 193 (N): CA 52.412 52.412 52.911 -0.499 RESID 193 (N): CB 37.762 37.762 39.354 -1.592 RESID 193 (N): H 7.754 7.754 8.372 -0.618 RESID 194 (A): N 124.973 124.973 122.560 2.413 RESID 194 (A): C 175.707 175.707 176.820 -1.113 RESID 194 (A): CA 51.299 51.299 51.935 -0.636 RESID 194 (A): CB 17.899 17.899 19.643 -1.744 RESID 194 (A): H 7.223 7.223 7.464 -0.241 RESID 195 (N): N 119.681 119.681 119.656 0.025 RESID 195 (N): C 172.979 172.979 175.353 -2.374 RESID 195 (N): CA 50.977 50.977 52.150 -1.173 RESID 195 (N): CB 34.826 34.826 37.539 -2.713 RESID 195 (N): H 8.998 8.998 8.190 0.808 RESID 196 (P): C 178.957 178.957 178.207 0.750 RESID 196 (P): CA 66.313 66.313 66.053 0.260 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.972 115.972 117.559 -1.587 RESID 197 (D): C 179.114 179.114 178.154 0.960 RESID 197 (D): CA 56.882 56.882 56.357 0.525 RESID 197 (D): CB 40.323 40.323 40.592 -0.269 RESID 197 (D): H 7.626 7.626 8.915 -1.289 RESID 198 (C): N 116.920 116.920 119.429 -2.509 RESID 198 (C): C 176.548 176.548 176.139 0.409 RESID 198 (C): CA 63.112 63.112 61.827 1.285 RESID 198 (C): CB 27.065 27.065 28.271 -1.206 RESID 198 (C): H 8.484 8.484 8.181 0.303 RESID 199 (K): N 122.047 122.047 121.014 1.033 RESID 199 (K): C 178.115 178.115 178.463 -0.348 RESID 199 (K): CA 60.964 60.964 60.012 0.952 RESID 199 (K): CB 31.374 31.374 32.352 -0.978 RESID 199 (K): H 9.403 9.403 8.554 0.849 RESID 200 (T): N 113.368 113.368 112.653 0.715 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.763 0.456 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.306 0.116 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.383 -1.211 RESID 202 (L): C 180.658 180.658 178.945 1.713 RESID 202 (L): CA 57.088 57.088 57.708 -0.620 RESID 202 (L): CB 40.987 40.987 41.433 -0.446 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.565 0.799 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.545 -1.841 RESID 203 (K): H 8.407 8.407 8.468 -0.061 RESID 204 (A): N 120.509 120.509 121.080 -0.571 RESID 204 (A): C 178.811 178.811 177.592 1.219 RESID 204 (A): CA 52.929 52.929 51.774 1.155 RESID 204 (A): CB 17.493 17.493 19.316 -1.823 RESID 204 (A): H 7.076 7.076 7.424 -0.348 RESID 205 (L): N 118.566 118.566 120.440 -1.874 RESID 205 (L): C 178.468 178.468 177.435 1.033 RESID 205 (L): CA 55.890 55.890 54.345 1.545 RESID 205 (L): CB 41.396 41.396 42.410 -1.014 RESID 205 (L): H 7.325 7.325 7.242 0.083 RESID 206 (G): N 104.977 104.977 107.458 -2.481 RESID 206 (G): C 171.732 171.732 174.927 -3.195 RESID 206 (G): CA 43.912 43.912 44.329 -0.417 RESID 206 (G): H 7.392 7.392 8.433 -1.041 RESID 207 (P): C 178.103 178.103 177.610 0.493 RESID 207 (P): CA 63.017 63.017 63.911 -0.894 RESID 207 (P): CB 30.945 30.945 32.100 -1.155 RESID 208 (G): N 109.990 109.990 106.872 3.118 RESID 208 (G): C 174.548 174.548 173.993 0.555 RESID 208 (G): CA 44.911 44.911 44.197 0.714 RESID 208 (G): H 8.660 8.660 8.088 0.572 RESID 209 (A): N 123.671 123.671 123.852 -0.181 RESID 209 (A): C 177.737 177.737 177.357 0.380 RESID 209 (A): CA 52.003 52.003 52.515 -0.512 RESID 209 (A): CB 18.649 18.649 19.218 -0.569 RESID 209 (A): H 7.060 7.060 7.716 -0.656 RESID 210 (T): N 113.573 113.573 114.664 -1.091 RESID 210 (T): C 175.876 175.876 176.050 -0.174 RESID 210 (T): CA 59.969 59.969 61.609 -1.641 RESID 210 (T): CB 70.921 70.921 70.158 0.763 RESID 210 (T): H 8.509 8.509 8.009 0.500 RESID 211 (L): N 122.818 122.818 123.684 -0.866 RESID 211 (L): C 179.156 179.156 179.037 0.119 RESID 211 (L): CA 57.717 57.717 58.629 -0.912 RESID 211 (L): CB 40.094 40.094 41.328 -1.234 RESID 211 (L): H 8.808 8.808 8.737 0.071 RESID 212 (E): N 117.954 117.954 119.398 -1.444 RESID 212 (E): C 179.562 179.562 178.900 0.662 RESID 212 (E): CA 59.912 59.912 59.854 0.058 RESID 212 (E): CB 28.175 28.175 29.299 -1.124 RESID 212 (E): H 8.486 8.486 8.747 -0.261 RESID 213 (E): N 120.923 120.923 119.457 1.466 RESID 213 (E): C 180.145 180.145 179.060 1.085 RESID 213 (E): CA 59.008 59.008 59.011 -0.003 RESID 213 (E): CB 28.702 28.702 29.185 -0.483 RESID 213 (E): H 7.686 7.686 7.570 0.116 RESID 214 (M): N 120.367 120.367 119.610 0.757 RESID 214 (M): C 177.479 177.479 178.395 -0.916 RESID 214 (M): CA 59.799 59.799 59.932 -0.133 RESID 214 (M): CB 32.189 32.189 32.595 -0.406 RESID 214 (M): H 8.438 8.438 8.425 0.013 RESID 215 (M): N 117.265 117.265 119.544 -2.279 RESID 215 (M): C 179.727 179.727 178.241 1.486 RESID 215 (M): CA 58.940 58.940 58.371 0.569 RESID 215 (M): CB 31.807 31.807 32.071 -0.264 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 115.050 2.015 RESID 216 (T): C 176.723 176.723 176.925 -0.202 RESID 216 (T): CA 66.075 66.075 66.325 -0.250 RESID 216 (T): CB 68.120 68.120 68.749 -0.629 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.332 -1.048 RESID 217 (A): C 179.598 179.598 178.294 1.304 RESID 217 (A): CA 54.428 54.428 54.402 0.026 RESID 217 (A): CB 18.026 18.026 18.604 -0.578 RESID 217 (A): H 7.900 7.900 8.076 -0.176 RESID 218 (C): N 111.318 111.318 116.166 -4.848 RESID 218 (C): C 175.569 175.569 174.071 1.498 RESID 218 (C): CA 59.945 59.945 58.095 1.850 RESID 218 (C): CB 27.627 27.627 28.467 -0.840 RESID 218 (C): H 7.318 7.318 7.635 -0.317 RESID 219 (Q): N 122.549 122.549 121.459 1.090 RESID 219 (Q): C 176.515 176.515 176.269 0.246 RESID 219 (Q): CA 57.863 57.863 56.936 0.927 RESID 219 (Q): CB 27.685 27.685 28.168 -0.483 RESID 219 (Q): H 7.437 7.437 7.363 0.074 RESID 220 (G): N 110.115 110.115 113.083 -2.968 RESID 220 (G): C 174.546 174.546 173.901 0.645 RESID 220 (G): CA 44.931 44.931 45.487 -0.556 RESID 220 (G): H 8.555 8.555 8.724 -0.169 N HA C CA CB H RESID 3 (V): -0.199 ----- -0.288 -1.782 -2.105 -0.173 RESID 4 (Q): 0.425 ----- 1.236 -0.049 -0.909 -0.219 RESID 5 (N): 1.882 ----- -0.265 -2.918 -1.497 0.035 RESID 6 (L): -4.923 ----- 1.445 -0.131 -1.607 -0.580 RESID 7 (Q): -1.312 ----- -0.049 0.272 -0.341 -0.651 RESID 8 (G): 1.163 ----- 0.278 -0.173 ----- 0.394 RESID 9 (Q): 1.393 ----- -0.425 -1.175 -0.482 -0.163 RESID 10 (M): -1.945 ----- -0.398 -0.553 -0.729 -0.221 RESID 11 (V): 4.319 ----- 0.390 0.752 -0.767 0.109 RESID 12 (H): 0.085 ----- ----- 1.007 0.634 -0.075 RESID 13 (Q): -0.857 ----- -0.347 -0.513 0.746 0.139 RESID 14 (A): -1.047 ----- 0.290 -0.462 -1.654 -0.045 RESID 15 (I): -1.105 ----- -1.803 -0.186 -0.562 -0.315 RESID 16 (S): 0.691 ----- 0.009 -1.815 -0.334 -0.079 RESID 17 (P): ----- ----- 0.388 -0.707 -0.859 ----- RESID 18 (R): -0.697 ----- 1.149 -0.682 -1.090 -0.660 RESID 19 (T): 2.173 ----- -0.894 -0.940 -0.660 0.268 RESID 20 (L): -1.015 ----- -0.669 -0.578 -1.227 -0.639 RESID 21 (N): -1.163 ----- 0.077 -0.801 -1.156 0.215 RESID 22 (A): -0.987 ----- ----- -0.753 -0.619 -0.277 RESID 23 (W): ----- ----- -2.193 -2.007 -0.558 ----- RESID 24 (V): 0.152 ----- 0.460 0.027 -0.524 0.110 RESID 25 (K): -3.477 ----- 0.074 -1.048 -1.546 0.188 RESID 26 (V): ----- ----- -0.540 -1.016 ----- ----- RESID 27 (V): 1.698 ----- 1.334 -0.777 -0.846 -0.116 RESID 28 (E): 0.714 ----- -0.753 -0.514 -0.544 0.581 RESID 29 (E): -1.916 ----- -0.200 -0.057 -0.477 -0.019 RESID 30 (K): -3.606 ----- 0.895 1.043 1.286 0.072 RESID 31 (A): 0.291 ----- -2.674 -1.757 -1.850 0.514 RESID 32 (F): -3.300 ----- 0.131 1.646 -1.274 -0.839 RESID 33 (S): -3.001 ----- -1.323 0.553 -1.409 -0.457 RESID 34 (P): ----- ----- 0.498 0.528 -0.908 ----- RESID 35 (E): -1.840 ----- -1.031 -0.369 -0.165 0.789 RESID 36 (V): -2.496 ----- -0.341 -1.400 -1.367 0.389 RESID 37 (I): -0.847 ----- 0.511 0.011 -1.514 -0.133 RESID 38 (P): ----- ----- 1.158 -0.962 -1.942 ----- RESID 39 (M): -0.180 ----- -0.984 0.335 -0.520 -0.501 RESID 40 (F): -0.017 ----- 1.451 -0.195 -1.360 -0.244 RESID 41 (S): -0.817 ----- 0.011 0.523 ----- 0.144 RESID 42 (A): -1.251 ----- -0.076 -0.110 -1.512 0.252 RESID 44 (S): -2.932 ----- 0.972 -1.069 0.127 -0.461 RESID 45 (E): 3.747 ----- 0.735 0.235 -0.883 -0.200 RESID 46 (G): 4.928 ----- 0.377 0.249 ----- 0.599 RESID 47 (A): -4.380 ----- 1.379 0.610 -0.241 -0.042 RESID 48 (T): -6.763 ----- 0.071 -0.944 0.320 0.532 RESID 49 (P): ----- ----- -1.515 0.543 -1.920 ----- RESID 50 (Q): -0.849 ----- 1.076 0.525 -0.227 0.090 RESID 51 (D): 0.417 ----- -0.820 -0.057 0.043 0.248 RESID 52 (L): 0.638 ----- -0.148 -0.496 -2.341 -0.300 RESID 53 (N): 0.928 ----- 0.577 -0.029 -1.849 0.191 RESID 54 (T): 2.154 ----- 0.733 -0.351 -1.324 0.330 RESID 55 (M): 0.988 ----- 0.174 1.972 0.521 -0.080 RESID 56 (L): 0.889 ----- -0.445 0.122 -1.118 0.472 RESID 57 (N): -2.133 ----- -0.642 -1.253 -1.225 -0.280 RESID 58 (T): -3.034 ----- -0.717 -1.610 -0.151 -0.391 RESID 59 (V): 4.400 ----- -0.664 2.025 -0.738 -0.249 RESID 60 (G): 2.243 ----- -0.799 -2.428 ----- 0.683 RESID 61 (G): 0.405 ----- -1.501 -1.058 ----- -0.202 RESID 62 (H): -2.759 ----- ----- -0.948 0.428 0.465 RESID 63 (Q): -5.218 ----- 1.517 0.862 -0.844 0.261 RESID 64 (A): -0.359 ----- 1.659 -0.264 -0.828 0.102 RESID 65 (A): 0.703 ----- 0.017 -0.504 -0.930 -0.319 RESID 66 (M): -2.571 ----- 1.066 -2.075 -2.352 -0.182 RESID 67 (Q): 2.156 ----- -0.073 -0.391 -1.306 -0.025 RESID 68 (M): -0.802 ----- 1.263 0.668 -0.450 -0.128 RESID 69 (L): 3.349 ----- -0.401 0.517 -0.534 -0.110 RESID 70 (K): -0.602 ----- 0.258 -1.029 -1.473 -0.054 RESID 71 (E): 0.924 ----- 0.243 0.008 -0.778 0.235 RESID 72 (T): 1.083 ----- -0.562 -0.428 -0.508 0.123 RESID 73 (I): 0.264 ----- -0.741 -0.423 -0.821 -0.324 RESID 74 (N): -1.185 ----- 1.033 -1.179 -1.161 -0.410 RESID 75 (E): 1.442 ----- 0.957 -0.192 -0.808 0.055 RESID 76 (E): 1.929 ----- 0.813 -0.698 -2.298 -0.012 RESID 77 (A): 3.022 ----- -0.691 -0.424 -1.333 0.312 RESID 78 (A): -0.895 ----- 1.408 -0.708 -1.451 -0.281 RESID 79 (E): 2.523 ----- -0.074 -0.823 -1.536 0.078 RESID 80 (W): -0.783 ----- 1.675 0.873 -0.910 -0.296 RESID 81 (D): 1.446 ----- 0.241 0.057 -1.928 0.001 RESID 82 (R): 2.716 ----- -0.240 0.484 -0.464 0.331 RESID 83 (L): -1.262 ----- -0.876 -1.921 -0.771 -0.386 RESID 84 (H): 2.956 ----- ----- 0.054 -2.110 -0.310 RESID 85 (P): ----- ----- 0.265 0.101 -1.495 ----- RESID 86 (V): 1.989 ----- 0.279 -0.983 -0.498 0.089 RESID 87 (H): 4.200 ----- ----- 0.856 -0.888 0.971 RESID 88 (A): -0.691 ----- -0.821 -0.861 -0.339 -0.404 RESID 89 (G): -0.165 ----- -1.734 0.024 ----- -0.375 RESID 90 (P): ----- ----- 0.508 -0.429 -1.566 ----- RESID 91 (I): 5.127 ----- 0.319 -0.640 -0.829 0.171 RESID 92 (A): 0.856 ----- -2.274 -0.569 -1.194 -0.201 RESID 93 (P): ----- ----- 0.990 -0.886 -1.250 ----- RESID 94 (G): 8.511 ----- 0.421 -0.039 ----- 0.463 RESID 95 (Q): 1.221 ----- -0.118 -0.027 -2.201 -0.130 RESID 96 (M): 1.784 ----- 0.175 0.838 -0.901 0.113 RESID 97 (R): -0.891 ----- -1.231 -1.584 -1.958 0.067 RESID 98 (E): -2.495 ----- -0.337 -0.846 -0.666 -0.164 RESID 99 (P): ----- ----- 0.488 0.239 ----- ----- RESID 100 (R): 1.275 ----- 0.003 -1.317 -1.736 1.229 RESID 101 (G): 8.448 ----- 0.063 0.608 ----- 2.376 RESID 102 (S): -0.239 ----- 1.086 -0.150 -1.046 0.820 RESID 103 (D): -0.410 ----- 1.891 -0.491 0.247 -0.053 RESID 104 (I): 7.106 ----- -3.794 1.300 -1.696 -0.060 RESID 105 (A): -5.691 ----- -0.323 -1.531 -1.544 -0.637 RESID 106 (G): -4.330 ----- -1.762 -0.814 ----- -0.364 RESID 107 (T): -1.514 ----- 1.357 -1.496 -0.802 0.205 RESID 108 (T): -6.433 ----- -0.885 -0.981 -0.799 -0.515 RESID 109 (S): -4.540 ----- 0.410 -3.245 -0.860 -0.706 RESID 110 (T): -1.041 ----- 0.168 -0.948 0.398 0.469 RESID 111 (L): -0.770 ----- -0.070 -1.273 -1.139 0.033 RESID 112 (Q): -1.033 ----- 1.141 -0.247 -0.890 -0.725 RESID 113 (E): 1.137 ----- -1.287 -0.732 -0.866 -0.055 RESID 114 (Q): -1.179 ----- -0.409 0.138 -2.000 -0.229 RESID 115 (I): -1.661 ----- 1.190 0.369 -0.495 -0.051 RESID 116 (G): 3.221 ----- 0.435 -0.066 ----- -0.012 RESID 117 (W): 0.853 ----- 0.726 2.924 -2.646 0.382 RESID 118 (M): -1.756 ----- 0.095 1.458 1.566 0.077 RESID 119 (T): -3.681 ----- -0.938 -0.881 0.348 0.018 RESID 120 (H): 0.361 ----- ----- 0.373 -3.234 -0.710 RESID 121 (N): -0.407 ----- -0.796 -1.815 0.981 -0.091 RESID 123 (P): ----- ----- 1.451 0.492 -0.487 ----- RESID 124 (I): 0.952 ----- 1.472 1.545 -0.670 -0.461 RESID 125 (P): ----- ----- -0.748 0.288 -1.946 ----- RESID 126 (V): -2.364 ----- -0.613 -0.344 -0.606 0.855 RESID 127 (G): -2.357 ----- -0.847 -0.505 ----- -0.780 RESID 128 (E): -0.191 ----- 0.926 -1.304 -1.087 -0.039 RESID 129 (I): 1.825 ----- -1.414 1.174 0.639 0.006 RESID 130 (Y): -3.014 ----- 0.921 -5.150 -1.935 -0.554 RESID 131 (K): -2.580 ----- -1.193 0.171 -1.077 0.099 RESID 132 (R): -1.049 ----- 0.194 0.088 -1.353 -0.364 RESID 133 (W): 2.691 ----- -0.544 -1.029 0.177 0.245 RESID 134 (I): -0.353 ----- -0.056 -0.815 -0.559 0.448 RESID 135 (I): 1.551 ----- 0.377 0.383 -1.093 0.604 RESID 136 (L): 1.992 ----- 1.825 0.317 -1.097 -0.023 RESID 137 (G): 1.336 ----- -0.532 -0.142 ----- 0.046 RESID 138 (L): 0.346 ----- 0.075 -0.052 -0.443 1.065 RESID 139 (N): 0.313 ----- 0.295 -0.030 0.081 0.252 RESID 140 (K): -0.699 ----- -0.111 0.142 -0.776 -0.054 RESID 141 (I): 0.358 ----- 0.313 -0.676 -0.732 -0.139 RESID 142 (V): -0.073 ----- 0.898 -0.874 -0.474 0.180 RESID 143 (R): -1.474 ----- -0.190 -0.733 -1.449 -0.616 RESID 144 (M): -0.151 ----- 0.500 0.745 -1.163 0.281 RESID 145 (Y): -3.871 ----- 0.648 -1.019 -0.646 0.152 RESID 146 (S): -2.021 ----- ----- 0.107 0.220 -0.556 RESID 147 (P): ----- ----- 0.523 -0.097 -1.016 ----- RESID 148 (T): 3.518 ----- -0.979 -0.295 -0.389 0.216 RESID 149 (S): 2.468 ----- -0.208 -1.505 0.450 -0.642 RESID 150 (I): 0.682 ----- -1.841 -2.745 -0.471 0.437 RESID 151 (L): -0.053 ----- 0.662 -1.418 -1.591 -0.825 RESID 152 (D): 0.404 ----- -0.553 0.411 0.429 -0.191 RESID 153 (I): -1.023 ----- -1.397 -1.316 -0.771 -0.199 RESID 154 (R): -1.921 ----- 0.674 -0.297 -0.919 0.242 RESID 155 (Q): 1.731 ----- 0.675 -0.675 -2.874 0.049 RESID 156 (G): 3.367 ----- -1.373 1.240 ----- 0.731 RESID 157 (P): ----- ----- -0.195 0.555 -2.296 ----- RESID 158 (K): -0.540 ----- -0.068 -1.684 -1.532 0.390 RESID 159 (E): 3.950 ----- -0.240 -0.548 0.639 -0.605 RESID 160 (P): ----- ----- 0.604 -0.244 -0.571 ----- RESID 161 (F): 3.066 ----- -0.067 0.258 -1.277 0.215 RESID 162 (R): -1.463 ----- -0.124 0.666 0.227 0.575 RESID 163 (D): -1.489 ----- 0.613 -0.120 -1.317 -0.849 RESID 164 (Y): 2.943 ----- -1.794 -1.864 -0.883 -0.079 RESID 165 (V): 1.471 ----- -0.067 -0.949 -0.554 0.183 RESID 166 (D): -1.692 ----- -0.195 -0.278 0.298 -0.369 RESID 167 (R): -0.285 ----- 0.274 -0.088 -0.517 -0.104 RESID 168 (F): 3.332 ----- 0.074 -0.103 -0.388 0.362 RESID 169 (Y): -2.601 ----- 1.491 0.507 -2.016 -0.166 RESID 170 (K): 1.745 ----- 0.228 0.071 -0.576 -0.186 RESID 171 (T): 0.379 ----- -0.389 -0.187 -0.817 -0.290 RESID 172 (L): 0.747 ----- -0.727 -0.471 -0.434 -0.238 RESID 173 (R): -1.925 ----- -0.217 -0.647 -0.595 -0.137 RESID 174 (A): 2.500 ----- 1.283 0.888 -1.342 0.214 RESID 175 (E): -0.513 ----- ----- 1.808 -1.080 0.453 RESID 176 (Q): ----- ----- 1.294 0.397 -0.545 ----- RESID 177 (A): -3.449 ----- 1.867 1.808 -2.930 -0.321 RESID 178 (S): -0.987 ----- -0.870 -0.800 -1.427 -0.288 RESID 179 (Q): 0.115 ----- ----- -2.817 -0.092 -0.688 RESID 182 (K): ----- ----- -1.827 ----- ----- ----- RESID 183 (N): 0.409 ----- -1.829 -3.240 -0.407 0.003 RESID 184 (A): 1.405 ----- -0.696 -1.697 -0.283 0.473 RESID 185 (A): 1.368 ----- -0.580 -2.500 -0.909 0.317 RESID 186 (T): 4.692 ----- -1.365 -0.897 -0.573 0.067 RESID 187 (E): 0.255 ----- 0.389 0.656 -1.925 0.364 RESID 188 (T): -0.490 ----- 0.551 -0.009 -1.925 -0.593 RESID 189 (L): -0.016 ----- -0.842 -1.107 0.062 -0.151 RESID 190 (L): -0.532 ----- 2.479 -0.796 -0.571 -0.188 RESID 191 (V): 4.857 ----- -1.175 1.450 -0.243 0.059 RESID 192 (Q): -3.738 ----- -0.065 -0.178 -0.627 -0.785 RESID 193 (N): 0.821 ----- 0.921 -0.499 -1.592 -0.618 RESID 194 (A): 2.413 ----- -1.113 -0.636 -1.744 -0.241 RESID 195 (N): 0.025 ----- -2.374 -1.173 -2.713 0.808 RESID 196 (P): ----- ----- 0.750 0.260 -0.604 ----- RESID 197 (D): -1.587 ----- 0.960 0.525 -0.269 -1.289 RESID 198 (C): -2.509 ----- 0.409 1.285 -1.206 0.303 RESID 199 (K): 1.033 ----- -0.348 0.952 -0.978 0.849 RESID 200 (T): 0.715 ----- -0.140 0.456 -0.107 -0.188 RESID 201 (I): 0.993 ----- 0.116 -0.003 -0.587 -0.342 RESID 202 (L): -1.211 ----- 1.713 -0.620 -0.446 -0.081 RESID 203 (K): 0.799 ----- 1.247 0.348 -1.841 -0.061 RESID 204 (A): -0.571 ----- 1.219 1.155 -1.823 -0.348 RESID 205 (L): -1.874 ----- 1.033 1.545 -1.014 0.083 RESID 206 (G): -2.481 ----- -3.195 -0.417 ----- -1.041 RESID 207 (P): ----- ----- 0.493 -0.894 -1.155 ----- RESID 208 (G): 3.118 ----- 0.555 0.714 ----- 0.572 RESID 209 (A): -0.181 ----- 0.380 -0.512 -0.569 -0.656 RESID 210 (T): -1.091 ----- -0.174 -1.641 0.763 0.500 RESID 211 (L): -0.866 ----- 0.119 -0.912 -1.234 0.071 RESID 212 (E): -1.444 ----- 0.662 0.058 -1.124 -0.261 RESID 213 (E): 1.466 ----- 1.085 -0.003 -0.483 0.116 RESID 214 (M): 0.757 ----- -0.916 -0.133 -0.406 0.013 RESID 215 (M): -2.279 ----- 1.486 0.569 -0.264 0.276 RESID 216 (T): 2.015 ----- -0.202 -0.250 -0.629 0.254 RESID 217 (A): -1.048 ----- 1.304 0.026 -0.578 -0.176 RESID 218 (C): -4.848 ----- 1.498 1.850 -0.840 -0.317 RESID 219 (Q): 1.090 ----- 0.246 0.927 -0.483 0.074 RESID 220 (G): -2.968 ----- 0.645 -0.556 ----- -0.169 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 196 Average Difference: -0.014 +/- 2.458 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 206 Average Difference: -0.027 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 214 Average Difference: 0.309 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.219 ppm Count: 196 Average Difference: 0.897 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 196 Average Difference: 0.016 +/- 0.448 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.791 5.000 RESID 2 (I): C 175.063 175.063 174.505 0.558 RESID 2 (I): CA 60.065 60.065 59.875 0.190 RESID 2 (I): CB 36.867 36.867 41.149 -4.282 RESID 2 (I): H 8.831 8.831 8.073 0.758 RESID 3 (V): N 123.354 123.354 124.399 -1.045 RESID 3 (V): C 173.617 173.617 173.525 0.092 RESID 3 (V): CA 58.823 58.823 60.096 -1.273 RESID 3 (V): CB 34.329 34.329 37.025 -2.696 RESID 3 (V): H 8.860 8.860 9.008 -0.148 RESID 4 (Q): N 122.481 122.481 123.763 -1.282 RESID 4 (Q): C 176.888 176.888 175.621 1.267 RESID 4 (Q): CA 54.550 54.550 54.670 -0.120 RESID 4 (Q): CB 29.830 29.830 30.558 -0.728 RESID 4 (Q): H 8.296 8.296 8.538 -0.242 RESID 5 (N): N 124.947 124.947 124.723 0.224 RESID 5 (N): C 177.119 177.119 177.074 0.045 RESID 5 (N): CA 50.735 50.735 53.454 -2.719 RESID 5 (N): CB 38.044 38.044 39.586 -1.542 RESID 5 (N): H 8.826 8.826 8.884 -0.058 RESID 6 (L): N 119.183 119.183 124.277 -5.094 RESID 6 (L): C 178.117 178.117 177.616 0.501 RESID 6 (L): CA 56.988 56.988 57.441 -0.453 RESID 6 (L): CB 40.486 40.486 42.145 -1.659 RESID 6 (L): H 8.105 8.105 8.766 -0.661 RESID 7 (Q): N 116.388 116.388 118.018 -1.630 RESID 7 (Q): C 176.227 176.227 176.076 0.151 RESID 7 (Q): CA 55.791 55.791 55.260 0.531 RESID 7 (Q): CB 27.704 27.704 28.854 -1.149 RESID 7 (Q): H 7.501 7.501 8.340 -0.839 RESID 8 (G): N 108.183 108.183 106.076 2.107 RESID 8 (G): C 174.173 174.173 173.851 0.322 RESID 8 (G): CA 45.064 45.064 45.135 -0.071 RESID 8 (G): H 8.026 8.026 7.553 0.473 RESID 9 (Q): N 120.487 120.487 119.111 1.376 RESID 9 (Q): C 175.131 175.131 175.512 -0.381 RESID 9 (Q): CA 53.886 53.886 55.087 -1.201 RESID 9 (Q): CB 28.735 28.735 29.208 -0.473 RESID 9 (Q): H 7.851 7.851 7.994 -0.143 RESID 10 (M): N 121.210 121.210 122.509 -1.299 RESID 10 (M): C 175.932 175.932 176.516 -0.584 RESID 10 (M): CA 53.785 53.785 53.891 -0.106 RESID 10 (M): CB 30.347 30.347 31.005 -0.658 RESID 10 (M): H 8.400 8.400 8.604 -0.204 RESID 11 (V): N 120.416 120.416 119.965 0.451 RESID 11 (V): C 174.205 174.205 174.096 0.109 RESID 11 (V): CA 59.235 59.235 58.827 0.408 RESID 11 (V): CB 34.596 34.596 35.055 -0.459 RESID 11 (V): H 9.040 9.040 8.847 0.193 RESID 12 (H): N 121.909 121.909 119.479 2.430 RESID 12 (H): CA 56.870 56.870 54.125 2.745 RESID 12 (H): CB 31.668 31.668 30.334 1.333 RESID 12 (H): H 8.642 8.642 7.501 1.141 RESID 13 (Q): N 126.082 126.082 123.932 2.150 RESID 13 (Q): C 173.720 173.720 174.624 -0.904 RESID 13 (Q): CA 53.626 53.626 54.312 -0.686 RESID 13 (Q): CB 31.475 31.475 30.488 0.987 RESID 13 (Q): H 7.896 7.896 8.200 -0.304 RESID 14 (A): N 125.781 125.781 127.525 -1.744 RESID 14 (A): C 178.131 178.131 177.964 0.167 RESID 14 (A): CA 51.739 51.739 52.298 -0.559 RESID 14 (A): CB 18.009 18.009 19.552 -1.543 RESID 14 (A): H 8.247 8.247 8.351 -0.104 RESID 15 (I): N 121.877 121.877 121.548 0.329 RESID 15 (I): C 174.650 174.650 176.735 -2.085 RESID 15 (I): CA 61.603 61.603 61.589 0.014 RESID 15 (I): CB 37.613 37.613 37.950 -0.337 RESID 15 (I): H 8.202 8.202 8.411 -0.209 RESID 16 (S): N 123.697 123.697 121.814 1.883 RESID 16 (S): C 174.298 174.298 174.530 -0.232 RESID 16 (S): CA 55.836 55.836 56.647 -0.811 RESID 16 (S): CB 63.057 63.057 64.245 -1.188 RESID 16 (S): H 8.384 8.384 8.424 -0.040 RESID 17 (P): C 178.827 178.827 178.127 0.700 RESID 17 (P): CA 64.869 64.869 65.206 -0.337 RESID 17 (P): CB 31.142 31.142 31.779 -0.637 RESID 18 (R): N 116.504 116.504 117.279 -0.775 RESID 18 (R): C 179.351 179.351 178.001 1.350 RESID 18 (R): CA 58.833 58.833 59.882 -1.049 RESID 18 (R): CB 28.926 28.926 30.099 -1.173 RESID 18 (R): H 7.897 7.897 7.679 0.218 RESID 19 (T): N 119.908 119.908 117.740 2.168 RESID 19 (T): C 175.817 175.817 176.730 -0.913 RESID 19 (T): CA 65.762 65.762 66.706 -0.944 RESID 19 (T): CB 67.762 67.762 68.407 -0.645 RESID 19 (T): H 7.618 7.618 7.352 0.266 RESID 20 (L): N 121.346 121.346 121.639 -0.293 RESID 20 (L): C 178.591 178.591 178.824 -0.233 RESID 20 (L): CA 57.830 57.830 58.233 -0.404 RESID 20 (L): CB 40.426 40.426 41.487 -1.061 RESID 20 (L): H 7.956 7.956 8.554 -0.598 RESID 21 (N): N 116.331 116.331 117.345 -1.014 RESID 21 (N): C 177.526 177.526 177.372 0.154 RESID 21 (N): CA 55.679 55.679 56.163 -0.484 RESID 21 (N): CB 37.657 37.657 38.353 -0.696 RESID 21 (N): H 8.517 8.517 8.304 0.213 RESID 22 (A): N 122.526 122.526 123.336 -0.810 RESID 22 (A): CA 54.428 54.428 55.153 -0.725 RESID 22 (A): CB 17.409 17.409 18.115 -0.706 RESID 22 (A): H 7.702 7.702 7.963 -0.261 RESID 23 (W): C 175.906 175.906 178.101 -2.195 RESID 23 (W): CA 58.122 58.122 60.176 -2.054 RESID 23 (W): CB 29.341 29.341 29.855 -0.514 RESID 24 (V): N 118.480 118.480 119.574 -1.094 RESID 24 (V): C 178.306 178.306 177.516 0.790 RESID 24 (V): CA 66.097 66.097 65.718 0.379 RESID 24 (V): CB 30.675 30.675 31.510 -0.835 RESID 24 (V): H 8.221 8.221 8.183 0.038 RESID 25 (K): N 118.035 118.035 121.009 -2.974 RESID 25 (K): C 178.704 178.704 178.507 0.197 RESID 25 (K): CA 58.386 58.386 59.720 -1.334 RESID 25 (K): CB 30.792 30.792 32.324 -1.532 RESID 25 (K): H 7.698 7.698 7.524 0.174 RESID 26 (V): C 177.469 177.469 177.993 -0.524 RESID 26 (V): CA 65.601 65.601 66.657 -1.056 RESID 27 (V): N 120.533 120.533 118.751 1.782 RESID 27 (V): C 179.017 179.017 177.766 1.251 RESID 27 (V): CA 65.302 65.302 66.009 -0.707 RESID 27 (V): CB 29.846 29.846 30.636 -0.790 RESID 27 (V): H 7.246 7.246 7.364 -0.118 RESID 28 (E): N 119.999 119.999 119.014 0.985 RESID 28 (E): C 178.548 178.548 179.316 -0.768 RESID 28 (E): CA 58.829 58.829 59.507 -0.678 RESID 28 (E): CB 28.996 28.996 29.472 -0.476 RESID 28 (E): H 8.163 8.163 7.514 0.649 RESID 29 (E): N 116.358 116.358 118.683 -2.325 RESID 29 (E): C 178.425 178.425 178.890 -0.465 RESID 29 (E): CA 58.042 58.042 58.032 0.010 RESID 29 (E): CB 29.953 29.953 30.352 -0.399 RESID 29 (E): H 8.002 8.002 8.022 -0.020 RESID 30 (K): N 115.943 115.943 119.990 -4.047 RESID 30 (K): C 176.723 176.723 175.673 1.050 RESID 30 (K): CA 54.979 54.979 53.952 1.027 RESID 30 (K): CB 31.428 31.428 29.972 1.456 RESID 30 (K): H 8.310 8.310 8.329 -0.019 RESID 31 (A): N 123.665 123.665 123.521 0.144 RESID 31 (A): C 174.015 174.015 176.784 -2.769 RESID 31 (A): CA 52.642 52.642 54.505 -1.863 RESID 31 (A): CB 16.588 16.588 18.478 -1.890 RESID 31 (A): H 7.781 7.781 7.315 0.466 RESID 32 (F): N 113.862 113.862 116.630 -2.768 RESID 32 (F): C 174.661 174.661 174.617 0.044 RESID 32 (F): CA 57.609 57.609 56.016 1.593 RESID 32 (F): CB 36.578 36.578 37.945 -1.367 RESID 32 (F): H 7.179 7.179 8.054 -0.875 RESID 33 (S): N 114.864 114.864 118.921 -4.057 RESID 33 (S): C 173.330 173.330 174.215 -0.885 RESID 33 (S): CA 56.575 56.575 58.111 -1.536 RESID 33 (S): CB 62.710 62.710 63.236 -0.526 RESID 33 (S): H 7.105 7.105 7.599 -0.494 RESID 34 (P): C 178.587 178.587 178.512 0.075 RESID 34 (P): CA 65.758 65.758 65.354 0.404 RESID 34 (P): CB 30.853 30.853 31.843 -0.990 RESID 35 (E): N 116.240 116.240 117.514 -1.274 RESID 35 (E): C 177.344 177.344 178.726 -1.382 RESID 35 (E): CA 58.325 58.325 58.982 -0.657 RESID 35 (E): CB 28.896 28.896 29.106 -0.210 RESID 35 (E): H 8.506 8.506 8.865 -0.359 RESID 36 (V): N 117.206 117.206 119.802 -2.596 RESID 36 (V): C 176.812 176.812 177.627 -0.815 RESID 36 (V): CA 64.643 64.643 66.191 -1.548 RESID 36 (V): CB 30.708 30.708 31.753 -1.045 RESID 36 (V): H 8.179 8.179 7.964 0.215 RESID 37 (I): N 119.576 119.576 120.452 -0.876 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.123 0.171 RESID 37 (I): CB 34.031 34.031 35.555 -1.524 RESID 37 (I): H 7.438 7.438 7.540 -0.102 RESID 38 (P): C 180.208 180.208 179.083 1.125 RESID 38 (P): CA 64.991 64.991 65.986 -0.995 RESID 38 (P): CB 29.647 29.647 31.595 -1.948 RESID 39 (M): N 116.413 116.413 116.641 -0.228 RESID 39 (M): C 177.328 177.328 178.295 -0.967 RESID 39 (M): CA 57.774 57.774 58.010 -0.236 RESID 39 (M): CB 31.107 31.107 31.957 -0.850 RESID 39 (M): H 7.024 7.024 7.528 -0.504 RESID 40 (F): N 120.989 120.989 121.073 -0.084 RESID 40 (F): C 178.739 178.739 177.220 1.519 RESID 40 (F): CA 61.458 61.458 61.978 -0.520 RESID 40 (F): CB 37.571 37.571 38.905 -1.334 RESID 40 (F): H 8.736 8.736 8.994 -0.258 RESID 41 (S): N 114.834 114.834 116.198 -1.364 RESID 41 (S): C 175.784 175.784 176.562 -0.778 RESID 41 (S): CA 61.979 61.979 61.412 0.567 RESID 41 (S): H 8.329 8.329 8.130 0.199 RESID 42 (A): N 122.458 122.458 125.284 -2.826 RESID 42 (A): C 180.324 180.324 180.267 0.057 RESID 42 (A): CA 54.372 54.372 54.666 -0.294 RESID 42 (A): CB 17.418 17.418 18.564 -1.147 RESID 42 (A): H 7.710 7.710 7.577 0.133 RESID 44 (S): N 109.668 109.668 110.669 -1.001 RESID 44 (S): C 174.789 174.789 174.188 0.601 RESID 44 (S): CA 57.032 57.032 57.234 -0.202 RESID 44 (S): CB 62.801 62.801 62.610 0.191 RESID 44 (S): H 7.079 7.079 7.576 -0.497 RESID 45 (E): N 125.622 125.622 122.942 2.680 RESID 45 (E): C 178.227 178.227 177.382 0.845 RESID 45 (E): CA 57.752 57.752 57.338 0.414 RESID 45 (E): CB 28.288 28.288 29.073 -0.785 RESID 45 (E): H 7.015 7.015 7.249 -0.234 RESID 46 (G): N 115.828 115.828 110.823 5.005 RESID 46 (G): C 174.318 174.318 173.925 0.393 RESID 46 (G): CA 45.438 45.438 45.209 0.229 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.575 -4.291 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 51.976 0.723 RESID 47 (A): CB 19.291 19.291 19.334 -0.043 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.518 -6.069 RESID 48 (T): C 174.625 174.625 174.595 0.030 RESID 48 (T): CA 59.499 59.499 59.438 0.061 RESID 48 (T): CB 68.913 68.913 68.718 0.195 RESID 48 (T): H 8.718 8.718 7.967 0.751 RESID 49 (P): C 176.943 176.943 178.575 -1.632 RESID 49 (P): CA 66.751 66.751 66.165 0.586 RESID 49 (P): CB 29.736 29.736 31.643 -1.907 RESID 50 (Q): N 116.424 116.424 117.287 -0.863 RESID 50 (Q): C 178.919 178.919 177.803 1.116 RESID 50 (Q): CA 59.693 59.693 59.170 0.522 RESID 50 (Q): CB 28.084 28.084 28.347 -0.263 RESID 50 (Q): H 8.342 8.342 8.253 0.089 RESID 51 (D): N 120.826 120.826 120.334 0.492 RESID 51 (D): C 178.224 178.224 179.004 -0.780 RESID 51 (D): CA 57.228 57.228 57.197 0.031 RESID 51 (D): CB 40.617 40.617 40.486 0.131 RESID 51 (D): H 7.919 7.919 7.597 0.322 RESID 52 (L): N 120.317 120.317 119.845 0.472 RESID 52 (L): C 178.982 178.982 179.037 -0.055 RESID 52 (L): CA 57.690 57.690 58.069 -0.379 RESID 52 (L): CB 39.442 39.442 41.728 -2.287 RESID 52 (L): H 8.039 8.039 8.313 -0.274 RESID 53 (N): N 118.163 118.163 117.251 0.912 RESID 53 (N): C 178.149 178.149 177.558 0.591 RESID 53 (N): CA 56.040 56.040 56.139 -0.099 RESID 53 (N): CB 36.716 36.716 38.350 -1.635 RESID 53 (N): H 8.595 8.595 8.372 0.223 RESID 54 (T): N 120.183 120.183 118.105 2.078 RESID 54 (T): C 177.093 177.093 176.758 0.335 RESID 54 (T): CA 66.747 66.747 66.782 -0.035 RESID 54 (T): CB 67.605 67.605 68.568 -0.963 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.461 -0.087 RESID 55 (M): C 179.477 179.477 178.705 0.772 RESID 55 (M): CA 59.922 59.922 58.573 1.349 RESID 55 (M): CB 32.091 32.091 32.111 -0.020 RESID 55 (M): H 7.905 7.905 7.945 -0.040 RESID 56 (L): N 121.034 121.034 120.500 0.534 RESID 56 (L): C 178.977 178.977 179.461 -0.484 RESID 56 (L): CA 57.690 57.690 58.311 -0.621 RESID 56 (L): CB 40.223 40.223 41.505 -1.282 RESID 56 (L): H 8.525 8.525 7.992 0.533 RESID 57 (N): N 116.447 116.447 118.552 -2.105 RESID 57 (N): C 177.102 177.102 178.164 -1.062 RESID 57 (N): CA 54.773 54.773 56.008 -1.235 RESID 57 (N): CB 37.490 37.490 37.978 -0.488 RESID 57 (N): H 8.375 8.375 8.669 -0.294 RESID 58 (T): N 111.724 111.724 115.498 -3.774 RESID 58 (T): C 174.958 174.958 175.706 -0.748 RESID 58 (T): CA 63.653 63.653 65.551 -1.898 RESID 58 (T): CB 68.986 68.986 69.139 -0.153 RESID 58 (T): H 7.483 7.483 7.742 -0.259 RESID 59 (V): N 120.153 120.153 114.515 5.638 RESID 59 (V): C 175.994 175.994 176.749 -0.755 RESID 59 (V): CA 62.564 62.564 60.272 2.292 RESID 59 (V): CB 30.523 30.523 31.616 -1.093 RESID 59 (V): H 7.307 7.307 7.429 -0.122 RESID 60 (G): N 113.309 113.309 110.587 2.722 RESID 60 (G): C 174.472 174.472 175.277 -0.805 RESID 60 (G): CA 44.892 44.892 47.184 -2.292 RESID 60 (G): H 8.197 8.197 7.471 0.726 RESID 61 (G): N 108.981 108.981 108.356 0.625 RESID 61 (G): C 173.931 173.931 175.354 -1.423 RESID 61 (G): CA 44.938 44.938 45.778 -0.840 RESID 61 (G): H 8.205 8.205 8.262 -0.057 RESID 62 (H): N 119.423 119.423 123.304 -3.881 RESID 62 (H): CA 55.375 55.375 54.700 0.675 RESID 62 (H): CB 28.338 28.338 28.581 -0.243 RESID 62 (H): H 8.249 8.249 7.580 0.669 RESID 63 (Q): N 120.112 120.112 124.932 -4.820 RESID 63 (Q): C 178.619 178.619 176.833 1.786 RESID 63 (Q): CA 60.016 60.016 59.394 0.622 RESID 63 (Q): CB 27.470 27.470 28.393 -0.923 RESID 63 (Q): H 8.312 8.312 8.084 0.228 RESID 64 (A): N 122.070 122.070 122.629 -0.559 RESID 64 (A): C 180.645 180.645 178.632 2.013 RESID 64 (A): CA 54.363 54.363 54.750 -0.387 RESID 64 (A): CB 16.830 16.830 17.934 -1.104 RESID 64 (A): H 8.646 8.646 8.605 0.041 RESID 65 (A): N 122.101 122.101 120.944 1.157 RESID 65 (A): C 179.165 179.165 179.119 0.046 RESID 65 (A): CA 54.323 54.323 54.690 -0.366 RESID 65 (A): CB 17.403 17.403 18.325 -0.922 RESID 65 (A): H 7.938 7.938 7.813 0.125 RESID 66 (M): N 115.922 115.922 118.469 -2.547 RESID 66 (M): C 179.437 179.437 178.356 1.081 RESID 66 (M): CA 56.210 56.210 58.305 -2.095 RESID 66 (M): CB 29.680 29.680 32.021 -2.341 RESID 66 (M): H 8.328 8.328 8.479 -0.151 RESID 67 (Q): N 120.598 120.598 118.423 2.175 RESID 67 (Q): C 178.374 178.374 178.656 -0.282 RESID 67 (Q): CA 58.420 58.420 58.864 -0.444 RESID 67 (Q): CB 26.882 26.882 28.344 -1.462 RESID 67 (Q): H 8.174 8.174 8.218 -0.044 RESID 68 (M): N 119.693 119.693 118.944 0.749 RESID 68 (M): C 179.669 179.669 179.067 0.602 RESID 68 (M): CA 58.406 58.406 59.425 -1.019 RESID 68 (M): CB 31.717 31.717 32.657 -0.940 RESID 68 (M): H 7.557 7.557 7.734 -0.177 RESID 69 (L): N 123.248 123.248 119.863 3.385 RESID 69 (L): C 178.454 178.454 178.800 -0.346 RESID 69 (L): CA 58.521 58.521 57.975 0.546 RESID 69 (L): CB 40.712 40.712 41.246 -0.534 RESID 69 (L): H 8.287 8.287 8.399 -0.112 RESID 70 (K): N 119.528 119.528 120.320 -0.792 RESID 70 (K): C 178.891 178.891 178.609 0.282 RESID 70 (K): CA 59.369 59.369 60.097 -0.729 RESID 70 (K): CB 30.800 30.800 32.300 -1.500 RESID 70 (K): H 8.306 8.306 8.358 -0.052 RESID 71 (E): N 119.059 119.059 118.152 0.907 RESID 71 (E): C 179.464 179.464 179.262 0.202 RESID 71 (E): CA 59.103 59.103 59.396 -0.293 RESID 71 (E): CB 28.395 28.395 29.582 -1.187 RESID 71 (E): H 8.163 8.163 7.968 0.195 RESID 72 (T): N 117.976 117.976 117.359 0.617 RESID 72 (T): C 175.916 175.916 176.327 -0.411 RESID 72 (T): CA 66.907 66.907 67.311 -0.404 RESID 72 (T): CB 68.163 68.163 68.791 -0.628 RESID 72 (T): H 7.794 7.794 7.699 0.095 RESID 73 (I): N 122.293 122.293 122.197 0.096 RESID 73 (I): C 176.844 176.844 177.705 -0.861 RESID 73 (I): CA 65.347 65.347 65.718 -0.371 RESID 73 (I): CB 37.020 37.020 37.866 -0.846 RESID 73 (I): H 8.260 8.260 8.587 -0.327 RESID 74 (N): N 116.956 116.956 117.729 -0.773 RESID 74 (N): C 178.642 178.642 177.729 0.913 RESID 74 (N): CA 55.588 55.588 56.105 -0.517 RESID 74 (N): CB 37.023 37.023 37.788 -0.765 RESID 74 (N): H 8.165 8.165 8.609 -0.444 RESID 75 (E): N 122.128 122.128 120.823 1.305 RESID 75 (E): C 179.549 179.549 178.796 0.753 RESID 75 (E): CA 58.896 58.896 59.192 -0.296 RESID 75 (E): CB 28.408 28.408 29.431 -1.023 RESID 75 (E): H 7.915 7.915 7.916 -0.001 RESID 76 (E): N 120.857 120.857 119.223 1.634 RESID 76 (E): C 179.419 179.419 178.582 0.837 RESID 76 (E): CA 57.647 57.647 58.382 -0.735 RESID 76 (E): CB 26.078 26.078 28.401 -2.323 RESID 76 (E): H 8.090 8.090 8.132 -0.042 RESID 77 (A): N 124.318 124.318 121.471 2.847 RESID 77 (A): C 178.886 178.886 179.183 -0.297 RESID 77 (A): CA 54.437 54.437 54.982 -0.545 RESID 77 (A): CB 16.640 16.640 18.099 -1.459 RESID 77 (A): H 8.246 8.246 7.974 0.272 RESID 78 (A): N 119.667 119.667 120.713 -1.046 RESID 78 (A): C 181.374 181.374 179.296 2.078 RESID 78 (A): CA 54.261 54.261 54.768 -0.507 RESID 78 (A): CB 16.777 16.777 18.265 -1.488 RESID 78 (A): H 7.439 7.439 7.677 -0.238 RESID 79 (E): N 121.472 121.472 119.732 1.740 RESID 79 (E): C 178.435 178.435 178.295 0.140 RESID 79 (E): CA 58.099 58.099 58.828 -0.729 RESID 79 (E): CB 28.086 28.086 29.782 -1.696 RESID 79 (E): H 7.696 7.696 7.599 0.097 RESID 80 (W): N 121.572 121.572 122.337 -0.765 RESID 80 (W): C 179.617 179.617 178.028 1.589 RESID 80 (W): CA 61.361 61.361 60.919 0.442 RESID 80 (W): CB 28.839 28.839 29.696 -0.857 RESID 80 (W): H 8.413 8.413 8.762 -0.349 RESID 81 (D): N 120.002 120.002 118.393 1.609 RESID 81 (D): C 178.558 178.558 178.518 0.040 RESID 81 (D): CA 57.136 57.136 57.272 -0.136 RESID 81 (D): CB 38.951 38.951 39.936 -0.985 RESID 81 (D): H 8.161 8.161 8.142 0.019 RESID 82 (R): N 121.010 121.010 119.438 1.572 RESID 82 (R): C 178.218 178.218 178.323 -0.105 RESID 82 (R): CA 58.773 58.773 58.675 0.098 RESID 82 (R): CB 29.605 29.605 30.262 -0.657 RESID 82 (R): H 7.766 7.766 7.331 0.435 RESID 83 (L): N 117.107 117.107 118.330 -1.223 RESID 83 (L): C 176.303 176.303 177.116 -0.813 RESID 83 (L): CA 54.728 54.728 56.576 -1.848 RESID 83 (L): CB 41.570 41.570 42.452 -0.882 RESID 83 (L): H 7.525 7.525 7.741 -0.216 RESID 84 (H): N 117.358 117.358 115.326 2.032 RESID 84 (H): CA 52.667 52.667 52.485 0.182 RESID 84 (H): CB 26.492 26.492 29.808 -3.317 RESID 84 (H): H 7.603 7.603 7.858 -0.255 RESID 85 (P): C 177.121 177.121 176.893 0.228 RESID 85 (P): CA 62.693 62.693 62.711 -0.017 RESID 85 (P): CB 30.970 30.970 32.340 -1.370 RESID 86 (V): N 121.059 121.059 122.003 -0.944 RESID 86 (V): C 176.303 176.303 176.346 -0.043 RESID 86 (V): CA 61.702 61.702 63.545 -1.843 RESID 86 (V): CB 31.957 31.957 32.316 -0.359 RESID 86 (V): H 8.126 8.126 8.295 -0.169 RESID 87 (H): N 125.415 125.415 124.332 1.083 RESID 87 (H): CA 55.425 55.425 55.437 -0.012 RESID 87 (H): CB 29.192 29.192 31.534 -2.341 RESID 87 (H): H 8.746 8.746 8.697 0.049 RESID 88 (A): N 127.648 127.648 129.034 -1.386 RESID 88 (A): C 177.480 177.480 178.158 -0.678 RESID 88 (A): CA 51.855 51.855 52.429 -0.574 RESID 88 (A): CB 18.400 18.400 18.606 -0.206 RESID 88 (A): H 8.377 8.377 8.539 -0.162 RESID 89 (G): N 109.302 109.302 107.858 1.444 RESID 89 (G): C 171.236 171.236 172.655 -1.419 RESID 89 (G): CA 43.948 43.948 44.112 -0.164 RESID 89 (G): H 7.929 7.929 7.175 0.754 RESID 90 (P): C 176.953 176.953 176.168 0.785 RESID 90 (P): CA 62.511 62.511 62.536 -0.025 RESID 90 (P): CB 31.228 31.228 32.460 -1.232 RESID 91 (I): N 122.181 122.181 121.431 0.750 RESID 91 (I): C 175.776 175.776 176.306 -0.530 RESID 91 (I): CA 59.711 59.711 58.867 0.844 RESID 91 (I): CB 37.679 37.679 37.610 0.069 RESID 91 (I): H 8.239 8.239 8.142 0.097 RESID 92 (A): N 130.746 130.746 130.555 0.191 RESID 92 (A): C 175.049 175.049 176.852 -1.803 RESID 92 (A): CA 50.054 50.054 51.122 -1.068 RESID 92 (A): CB 17.059 17.059 18.567 -1.508 RESID 92 (A): H 8.260 8.260 8.872 -0.612 RESID 93 (P): C 178.165 178.165 177.242 0.923 RESID 93 (P): CA 63.580 63.580 64.598 -1.018 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.205 8.070 RESID 94 (G): C 174.269 174.269 173.798 0.471 RESID 94 (G): CA 44.895 44.895 44.896 -0.001 RESID 94 (G): H 8.610 8.610 8.225 0.385 RESID 95 (Q): N 120.052 120.052 118.743 1.309 RESID 95 (Q): C 175.195 175.195 174.771 0.424 RESID 95 (Q): CA 54.175 54.175 54.547 -0.372 RESID 95 (Q): CB 28.925 28.925 31.558 -2.633 RESID 95 (Q): H 7.785 7.785 7.869 -0.084 RESID 96 (M): N 121.572 121.572 120.478 1.094 RESID 96 (M): C 176.072 176.072 175.234 0.838 RESID 96 (M): CA 54.297 54.297 54.623 -0.326 RESID 96 (M): CB 33.491 33.491 34.713 -1.222 RESID 96 (M): H 8.414 8.414 8.376 0.038 RESID 97 (R): N 123.907 123.907 126.823 -2.916 RESID 97 (R): C 174.875 174.875 175.748 -0.873 RESID 97 (R): CA 54.851 54.851 56.470 -1.619 RESID 97 (R): CB 29.102 29.102 31.018 -1.916 RESID 97 (R): H 8.664 8.664 8.609 0.055 RESID 98 (E): N 123.482 123.482 125.553 -2.071 RESID 98 (E): C 174.698 174.698 175.247 -0.549 RESID 98 (E): CA 53.830 53.830 55.196 -1.366 RESID 98 (E): CB 28.870 28.870 29.780 -0.910 RESID 98 (E): H 8.642 8.642 8.709 -0.067 RESID 99 (P): C 177.311 177.311 176.550 0.761 RESID 99 (P): CA 62.255 62.255 62.176 0.079 RESID 100 (R): N 122.208 122.208 120.824 1.384 RESID 100 (R): C 178.541 178.541 178.500 0.041 RESID 100 (R): CA 52.801 52.801 55.546 -2.745 RESID 100 (R): CB 29.642 29.642 32.141 -2.499 RESID 100 (R): H 9.697 9.697 8.530 1.167 RESID 101 (G): N 117.170 117.170 108.497 8.673 RESID 101 (G): C 176.082 176.082 176.063 0.019 RESID 101 (G): CA 48.020 48.020 47.574 0.446 RESID 101 (G): H 11.573 11.573 9.208 2.365 RESID 102 (S): N 115.094 115.094 115.926 -0.832 RESID 102 (S): C 176.937 176.937 176.226 0.711 RESID 102 (S): CA 60.434 60.434 61.919 -1.485 RESID 102 (S): CB 61.273 61.273 62.684 -1.411 RESID 102 (S): H 9.196 9.196 8.631 0.565 RESID 103 (D): N 123.328 123.328 123.187 0.141 RESID 103 (D): C 179.792 179.792 177.854 1.938 RESID 103 (D): CA 56.436 56.436 57.123 -0.687 RESID 103 (D): CB 40.620 40.620 40.434 0.186 RESID 103 (D): H 7.310 7.310 7.454 -0.144 RESID 104 (I): N 126.102 126.102 119.035 7.067 RESID 104 (I): C 172.720 172.720 176.530 -3.810 RESID 104 (I): CA 65.307 65.307 64.021 1.286 RESID 104 (I): CB 35.733 35.733 37.456 -1.723 RESID 104 (I): H 7.372 7.372 7.466 -0.094 RESID 105 (A): N 112.554 112.554 118.271 -5.717 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.657 -1.556 RESID 105 (A): CB 17.583 17.583 19.140 -1.557 RESID 105 (A): H 6.904 6.904 7.564 -0.660 RESID 106 (G): N 102.538 102.538 106.851 -4.313 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.746 -0.819 RESID 106 (G): H 6.898 6.898 7.262 -0.364 RESID 107 (T): N 113.544 113.544 115.390 -1.846 RESID 107 (T): C 177.016 177.016 175.581 1.435 RESID 107 (T): CA 63.516 63.516 64.877 -1.361 RESID 107 (T): CB 68.163 68.163 69.043 -0.881 RESID 107 (T): H 8.163 8.163 8.001 0.162 RESID 108 (T): N 106.573 106.573 115.560 -8.987 RESID 108 (T): C 173.268 173.268 173.079 0.189 RESID 108 (T): CA 60.605 60.605 62.422 -1.817 RESID 108 (T): CB 68.841 68.841 69.594 -0.752 RESID 108 (T): H 7.075 7.075 7.551 -0.476 RESID 109 (S): N 112.536 112.536 115.584 -3.048 RESID 109 (S): C 174.094 174.094 173.127 0.967 RESID 109 (S): CA 53.701 53.701 56.564 -2.863 RESID 109 (S): CB 65.895 65.895 65.105 0.790 RESID 109 (S): H 7.060 7.060 7.780 -0.720 RESID 110 (T): N 113.004 113.004 113.818 -0.814 RESID 110 (T): C 175.876 175.876 175.595 0.281 RESID 110 (T): CA 59.162 59.162 60.166 -1.004 RESID 110 (T): CB 70.769 70.769 71.113 -0.344 RESID 110 (T): H 8.787 8.787 8.159 0.628 RESID 111 (L): N 122.967 122.967 123.813 -0.846 RESID 111 (L): C 178.174 178.174 178.693 -0.519 RESID 111 (L): CA 56.860 56.860 58.356 -1.496 RESID 111 (L): CB 39.984 39.984 41.342 -1.358 RESID 111 (L): H 8.741 8.741 8.823 -0.082 RESID 112 (Q): N 116.024 116.024 116.620 -0.596 RESID 112 (Q): C 179.694 179.694 178.693 1.001 RESID 112 (Q): CA 59.104 59.104 59.192 -0.088 RESID 112 (Q): CB 26.831 26.831 27.703 -0.872 RESID 112 (Q): H 8.081 8.081 8.621 -0.540 RESID 113 (E): N 121.141 121.141 119.637 1.504 RESID 113 (E): C 177.759 177.759 179.095 -1.336 RESID 113 (E): CA 58.358 58.358 58.887 -0.529 RESID 113 (E): CB 28.283 28.283 28.948 -0.665 RESID 113 (E): H 7.593 7.593 7.640 -0.047 RESID 114 (Q): N 118.198 118.198 119.575 -1.377 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.382 0.201 RESID 114 (Q): CB 26.944 26.944 28.921 -1.977 RESID 114 (Q): H 7.933 7.933 8.211 -0.278 RESID 115 (I): N 118.448 118.448 120.114 -1.666 RESID 115 (I): C 179.560 179.560 178.185 1.375 RESID 115 (I): CA 65.155 65.155 64.887 0.268 RESID 115 (I): CB 37.279 37.279 37.762 -0.483 RESID 115 (I): H 8.568 8.568 8.644 -0.076 RESID 116 (G): N 111.302 111.302 107.990 3.312 RESID 116 (G): C 176.050 176.050 175.640 0.410 RESID 116 (G): CA 46.771 46.771 46.856 -0.085 RESID 116 (G): H 8.091 8.091 8.107 -0.016 RESID 117 (W): N 121.876 121.876 121.239 0.637 RESID 117 (W): C 178.942 178.942 178.599 0.343 RESID 117 (W): CA 61.621 61.621 58.291 3.330 RESID 117 (W): CB 26.857 26.857 29.699 -2.842 RESID 117 (W): H 8.199 8.199 7.743 0.456 RESID 118 (M): N 116.528 116.528 117.570 -1.042 RESID 118 (M): C 177.384 177.384 177.196 0.188 RESID 118 (M): CA 59.275 59.275 58.784 0.491 RESID 118 (M): CB 33.959 33.959 33.104 0.855 RESID 118 (M): H 8.442 8.442 8.295 0.147 RESID 119 (T): N 105.036 105.036 107.473 -2.437 RESID 119 (T): C 173.698 173.698 174.906 -1.208 RESID 119 (T): CA 60.667 60.667 61.464 -0.797 RESID 119 (T): CB 69.513 69.513 69.531 -0.018 RESID 119 (T): H 7.840 7.840 7.830 0.010 RESID 120 (H): N 123.828 123.828 123.082 0.746 RESID 120 (H): CA 56.865 56.865 57.172 -0.307 RESID 120 (H): CB 28.064 28.064 31.240 -3.176 RESID 120 (H): H 7.160 7.160 7.717 -0.557 RESID 121 (N): N 119.862 119.862 120.854 -0.992 RESID 121 (N): C 172.676 172.676 173.692 -1.016 RESID 121 (N): CA 48.832 48.832 51.536 -2.704 RESID 121 (N): CB 39.097 39.097 39.063 0.034 RESID 121 (N): H 7.310 7.310 7.749 -0.439 RESID 123 (P): C 177.534 177.534 176.020 1.514 RESID 123 (P): CA 63.741 63.741 63.290 0.451 RESID 123 (P): CB 31.775 31.775 32.237 -0.462 RESID 124 (I): N 122.925 122.925 122.079 0.846 RESID 124 (I): C 176.283 176.283 174.766 1.517 RESID 124 (I): CA 58.730 58.730 57.212 1.518 RESID 124 (I): CB 37.233 37.233 38.034 -0.801 RESID 124 (I): H 8.174 8.174 8.615 -0.441 RESID 125 (P): C 176.868 176.868 177.147 -0.279 RESID 125 (P): CA 62.385 62.385 62.128 0.257 RESID 125 (P): CB 27.782 27.782 29.913 -2.131 RESID 126 (V): N 116.272 116.272 118.337 -2.065 RESID 126 (V): C 176.584 176.584 177.105 -0.521 RESID 126 (V): CA 65.369 65.369 65.883 -0.514 RESID 126 (V): CB 29.835 29.835 30.551 -0.716 RESID 126 (V): H 8.968 8.968 8.094 0.874 RESID 127 (G): N 106.453 106.453 108.805 -2.352 RESID 127 (G): C 174.703 174.703 175.508 -0.805 RESID 127 (G): CA 46.759 46.759 47.234 -0.475 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.048 -0.389 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 58.968 -1.165 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.076 1.443 RESID 129 (I): C 176.160 176.160 177.306 -1.146 RESID 129 (I): CA 64.796 64.796 64.946 -0.150 RESID 129 (I): CB 37.048 37.048 37.562 -0.514 RESID 129 (I): H 7.994 7.994 7.929 0.065 RESID 130 (Y): N 117.160 117.160 119.437 -2.277 RESID 130 (Y): C 178.253 178.253 177.102 1.151 RESID 130 (Y): CA 55.169 55.169 59.851 -4.682 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.631 -0.470 RESID 131 (K): N 116.788 116.788 119.448 -2.660 RESID 131 (K): C 177.725 177.725 178.581 -0.856 RESID 131 (K): CA 59.987 59.987 59.733 0.254 RESID 131 (K): CB 31.065 31.065 32.175 -1.110 RESID 131 (K): H 7.892 7.892 7.810 0.082 RESID 132 (R): N 118.026 118.026 119.610 -1.584 RESID 132 (R): C 179.174 179.174 178.740 0.434 RESID 132 (R): CA 59.443 59.443 59.572 -0.129 RESID 132 (R): CB 28.352 28.352 29.986 -1.634 RESID 132 (R): H 7.443 7.443 7.776 -0.333 RESID 133 (W): N 122.221 122.221 118.578 3.643 RESID 133 (W): C 178.412 178.412 178.954 -0.542 RESID 133 (W): CA 57.964 57.964 58.836 -0.872 RESID 133 (W): CB 28.473 28.473 28.606 -0.133 RESID 133 (W): H 7.838 7.838 7.540 0.298 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.268 -0.062 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.459 -0.560 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.026 1.537 RESID 135 (I): C 178.458 178.458 178.092 0.366 RESID 135 (I): CA 65.746 65.746 65.379 0.367 RESID 135 (I): CB 36.587 36.587 37.696 -1.109 RESID 135 (I): H 8.721 8.721 8.126 0.595 RESID 136 (L): N 122.910 122.910 120.920 1.990 RESID 136 (L): C 180.667 180.667 178.847 1.820 RESID 136 (L): CA 58.362 58.362 58.050 0.312 RESID 136 (L): CB 40.278 40.278 41.383 -1.105 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.769 1.531 RESID 137 (G): C 175.559 175.559 176.149 -0.590 RESID 137 (G): CA 47.114 47.114 47.166 -0.052 RESID 137 (G): H 8.104 8.104 8.001 0.103 RESID 138 (L): N 123.101 123.101 122.336 0.765 RESID 138 (L): C 178.850 178.850 178.596 0.254 RESID 138 (L): CA 57.568 57.568 57.824 -0.256 RESID 138 (L): CB 40.986 40.986 41.508 -0.522 RESID 138 (L): H 9.333 9.333 8.274 1.059 RESID 139 (N): N 117.852 117.852 117.589 0.263 RESID 139 (N): C 177.742 177.742 177.380 0.362 RESID 139 (N): CA 56.533 56.533 56.799 -0.266 RESID 139 (N): CB 38.540 38.540 38.535 0.005 RESID 139 (N): H 8.600 8.600 8.360 0.240 RESID 140 (K): N 119.693 119.693 120.602 -0.909 RESID 140 (K): C 178.941 178.941 179.104 -0.163 RESID 140 (K): CA 59.532 59.532 59.337 0.195 RESID 140 (K): CB 31.590 31.590 32.380 -0.790 RESID 140 (K): H 7.498 7.498 7.555 -0.057 RESID 141 (I): N 120.496 120.496 119.549 0.947 RESID 141 (I): C 178.242 178.242 178.293 -0.051 RESID 141 (I): CA 64.715 64.715 65.210 -0.495 RESID 141 (I): CB 37.361 37.361 38.205 -0.844 RESID 141 (I): H 7.830 7.830 7.938 -0.108 RESID 142 (V): N 118.907 118.907 119.023 -0.116 RESID 142 (V): C 178.837 178.837 177.893 0.944 RESID 142 (V): CA 65.073 65.073 65.925 -0.852 RESID 142 (V): CB 30.815 30.815 31.290 -0.475 RESID 142 (V): H 8.405 8.405 8.334 0.071 RESID 143 (R): N 118.053 118.053 119.530 -1.477 RESID 143 (R): C 177.905 177.905 178.516 -0.611 RESID 143 (R): CA 57.985 57.985 58.143 -0.158 RESID 143 (R): CB 29.022 29.022 29.535 -0.513 RESID 143 (R): H 7.497 7.497 8.151 -0.654 RESID 144 (M): N 117.938 117.938 118.189 -0.251 RESID 144 (M): C 177.038 177.038 177.288 -0.250 RESID 144 (M): CA 57.002 57.002 58.786 -1.784 RESID 144 (M): CB 31.937 31.937 32.990 -1.053 RESID 144 (M): H 7.794 7.794 7.837 -0.043 RESID 145 (Y): N 117.996 117.996 118.538 -0.542 RESID 145 (Y): C 175.823 175.823 175.562 0.261 RESID 145 (Y): CA 58.392 58.392 59.898 -1.506 RESID 145 (Y): CB 38.055 38.055 39.510 -1.455 RESID 145 (Y): H 7.957 7.957 8.056 -0.099 RESID 146 (S): N 117.703 117.703 116.510 1.193 RESID 146 (S): CA 55.843 55.843 57.110 -1.267 RESID 146 (S): CB 62.819 62.819 63.616 -0.797 RESID 146 (S): H 7.816 7.816 8.337 -0.521 RESID 147 (P): C 177.307 177.307 176.798 0.509 RESID 147 (P): CA 62.982 62.982 62.687 0.295 RESID 147 (P): CB 31.105 31.105 32.104 -0.999 RESID 148 (T): N 114.189 114.189 112.327 1.862 RESID 148 (T): C 174.384 174.384 175.348 -0.964 RESID 148 (T): CA 61.754 61.754 62.070 -0.316 RESID 148 (T): CB 69.126 69.126 69.238 -0.112 RESID 148 (T): H 8.243 8.243 8.229 0.014 RESID 149 (S): N 118.039 118.039 116.662 1.377 RESID 149 (S): C 176.049 176.049 174.196 1.853 RESID 149 (S): CA 57.084 57.084 58.864 -1.780 RESID 149 (S): CB 63.773 63.773 64.430 -0.657 RESID 149 (S): H 8.209 8.209 8.508 -0.299 RESID 150 (I): N 123.218 123.218 118.388 4.830 RESID 150 (I): C 175.838 175.838 177.213 -1.375 RESID 150 (I): CA 61.409 61.409 61.922 -0.513 RESID 150 (I): CB 37.304 37.304 38.307 -1.003 RESID 150 (I): H 8.462 8.462 8.162 0.300 RESID 151 (L): N 120.025 120.025 122.079 -2.054 RESID 151 (L): C 177.716 177.716 177.527 0.189 RESID 151 (L): CA 56.064 56.064 57.584 -1.520 RESID 151 (L): CB 40.557 40.557 41.791 -1.234 RESID 151 (L): H 7.571 7.571 8.483 -0.912 RESID 152 (D): N 116.908 116.908 115.893 1.015 RESID 152 (D): C 175.895 175.895 175.618 0.277 RESID 152 (D): CA 53.746 53.746 53.505 0.241 RESID 152 (D): CB 41.286 41.286 40.016 1.270 RESID 152 (D): H 7.630 7.630 8.409 -0.779 RESID 153 (I): N 122.319 122.319 123.179 -0.860 RESID 153 (I): C 173.853 173.853 175.319 -1.466 RESID 153 (I): CA 59.638 59.638 60.932 -1.294 RESID 153 (I): CB 34.747 34.747 35.964 -1.216 RESID 153 (I): H 7.403 7.403 7.499 -0.096 RESID 154 (R): N 124.387 124.387 126.744 -2.357 RESID 154 (R): C 175.827 175.827 175.188 0.639 RESID 154 (R): CA 53.765 53.765 54.124 -0.359 RESID 154 (R): CB 31.680 31.680 32.841 -1.161 RESID 154 (R): H 8.139 8.139 7.922 0.217 RESID 155 (Q): N 127.249 127.249 124.653 2.596 RESID 155 (Q): C 177.138 177.138 175.439 1.699 RESID 155 (Q): CA 55.402 55.402 55.769 -0.367 RESID 155 (Q): CB 26.369 26.369 29.202 -2.833 RESID 155 (Q): H 7.672 7.672 7.627 0.045 RESID 156 (G): N 116.938 116.938 112.776 4.162 RESID 156 (G): C 173.487 173.487 175.046 -1.559 RESID 156 (G): CA 44.636 44.636 43.054 1.582 RESID 156 (G): H 9.758 9.758 8.490 1.268 RESID 157 (P): C 177.032 177.032 177.482 -0.450 RESID 157 (P): CA 65.230 65.230 64.666 0.564 RESID 157 (P): CB 29.734 29.734 32.174 -2.440 RESID 158 (K): N 115.461 115.461 116.682 -1.221 RESID 158 (K): C 175.647 175.647 175.889 -0.242 RESID 158 (K): CA 53.583 53.583 55.115 -1.532 RESID 158 (K): CB 31.253 31.253 33.049 -1.796 RESID 158 (K): H 8.450 8.450 7.910 0.540 RESID 159 (E): N 126.095 126.095 121.630 4.465 RESID 159 (E): C 174.613 174.613 174.847 -0.234 RESID 159 (E): CA 53.043 53.043 53.582 -0.539 RESID 159 (E): CB 30.960 30.960 30.187 0.773 RESID 159 (E): H 6.953 6.953 7.591 -0.638 RESID 160 (P): C 177.565 177.565 177.080 0.485 RESID 160 (P): CA 62.981 62.981 63.168 -0.187 RESID 160 (P): CB 31.564 31.564 32.141 -0.577 RESID 161 (F): N 128.287 128.287 124.879 3.408 RESID 161 (F): C 176.802 176.802 176.923 -0.121 RESID 161 (F): CA 62.535 62.535 62.390 0.145 RESID 161 (F): CB 38.448 38.448 39.752 -1.304 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.300 -1.288 RESID 162 (R): C 177.306 177.306 177.193 0.113 RESID 162 (R): CA 59.309 59.309 59.134 0.175 RESID 162 (R): CB 28.973 28.973 29.006 -0.033 RESID 162 (R): H 8.971 8.971 8.485 0.486 RESID 163 (D): N 119.311 119.311 120.896 -1.585 RESID 163 (D): C 178.200 178.200 178.073 0.127 RESID 163 (D): CA 56.674 56.674 56.892 -0.218 RESID 163 (D): CB 39.404 39.404 40.645 -1.241 RESID 163 (D): H 6.904 6.904 7.768 -0.864 RESID 164 (Y): N 124.751 124.751 122.179 2.572 RESID 164 (Y): C 175.827 175.827 176.922 -1.095 RESID 164 (Y): CA 59.022 59.022 61.453 -2.431 RESID 164 (Y): CB 37.334 37.334 38.109 -0.775 RESID 164 (Y): H 7.530 7.530 7.603 -0.073 RESID 165 (V): N 120.451 120.451 119.027 1.424 RESID 165 (V): C 177.809 177.809 178.035 -0.226 RESID 165 (V): CA 65.890 65.890 66.946 -1.056 RESID 165 (V): CB 30.516 30.516 30.838 -0.322 RESID 165 (V): H 8.199 8.199 8.014 0.185 RESID 166 (D): N 117.911 117.911 119.373 -1.462 RESID 166 (D): C 178.810 178.810 178.803 0.007 RESID 166 (D): CA 57.211 57.211 57.480 -0.269 RESID 166 (D): CB 40.419 40.419 40.250 0.169 RESID 166 (D): H 7.436 7.436 7.810 -0.374 RESID 167 (R): N 119.417 119.417 120.125 -0.708 RESID 167 (R): C 178.956 178.956 178.399 0.557 RESID 167 (R): CA 59.500 59.500 59.532 -0.033 RESID 167 (R): CB 29.748 29.748 30.224 -0.476 RESID 167 (R): H 7.846 7.846 7.938 -0.092 RESID 168 (F): N 124.802 124.802 120.512 4.290 RESID 168 (F): C 177.173 177.173 177.132 0.041 RESID 168 (F): CA 61.738 61.738 61.809 -0.071 RESID 168 (F): CB 38.397 38.397 38.726 -0.329 RESID 168 (F): H 8.937 8.937 8.561 0.376 RESID 169 (Y): N 116.773 116.773 120.036 -3.263 RESID 169 (Y): C 178.933 178.933 177.363 1.570 RESID 169 (Y): CA 62.795 62.795 61.955 0.840 RESID 169 (Y): CB 36.463 36.463 38.357 -1.894 RESID 169 (Y): H 8.588 8.588 8.841 -0.253 RESID 170 (K): N 121.137 121.137 119.615 1.522 RESID 170 (K): C 179.460 179.460 179.039 0.421 RESID 170 (K): CA 59.469 59.469 59.384 0.085 RESID 170 (K): CB 31.416 31.416 31.979 -0.563 RESID 170 (K): H 8.188 8.188 8.351 -0.163 RESID 171 (T): N 117.164 117.164 117.191 -0.027 RESID 171 (T): C 175.757 175.757 176.079 -0.322 RESID 171 (T): CA 65.985 65.985 66.817 -0.832 RESID 171 (T): CB 67.866 67.866 68.878 -1.012 RESID 171 (T): H 7.593 7.593 7.808 -0.215 RESID 172 (L): N 122.652 122.652 121.599 1.053 RESID 172 (L): C 178.272 178.272 178.553 -0.281 RESID 172 (L): CA 57.093 57.093 57.783 -0.690 RESID 172 (L): CB 41.061 41.061 41.426 -0.365 RESID 172 (L): H 7.822 7.822 7.960 -0.138 RESID 173 (R): N 116.836 116.836 119.619 -2.783 RESID 173 (R): C 177.861 177.861 177.769 0.092 RESID 173 (R): CA 57.454 57.454 57.874 -0.420 RESID 173 (R): CB 28.836 28.836 29.422 -0.586 RESID 173 (R): H 7.868 7.868 7.960 -0.092 RESID 174 (A): N 122.072 122.072 119.530 2.542 RESID 174 (A): C 178.754 178.754 177.630 1.124 RESID 174 (A): CA 53.140 53.140 52.212 0.928 RESID 174 (A): CB 17.696 17.696 18.898 -1.202 RESID 174 (A): H 7.502 7.502 7.308 0.194 RESID 175 (E): N 118.608 118.608 118.931 -0.323 RESID 175 (E): CA 56.862 56.862 55.759 1.103 RESID 175 (E): CB 29.061 29.061 30.468 -1.407 RESID 175 (E): H 7.891 7.891 7.414 0.477 RESID 176 (Q): C 176.010 176.010 174.380 1.630 RESID 176 (Q): CA 55.871 55.871 55.193 0.678 RESID 176 (Q): CB 27.612 27.612 27.892 -0.280 RESID 177 (A): N 123.211 123.211 126.523 -3.312 RESID 177 (A): C 177.935 177.935 175.898 2.037 RESID 177 (A): CA 52.492 52.492 51.181 1.311 RESID 177 (A): CB 18.267 18.267 20.978 -2.711 RESID 177 (A): H 7.910 7.910 7.891 0.019 RESID 178 (S): N 114.405 114.405 114.728 -0.323 RESID 178 (S): C 174.829 174.829 176.469 -1.640 RESID 178 (S): CA 57.818 57.818 58.367 -0.549 RESID 178 (S): CB 63.324 63.324 64.535 -1.211 RESID 178 (S): H 8.050 8.050 8.248 -0.198 RESID 179 (Q): N 121.601 121.601 123.745 -2.144 RESID 179 (Q): CA 56.477 56.477 58.639 -2.162 RESID 179 (Q): CB 28.612 28.612 28.681 -0.069 RESID 179 (Q): H 8.387 8.387 8.915 -0.528 RESID 182 (K): C 177.038 177.038 178.861 -1.823 RESID 183 (N): N 119.440 119.440 118.528 0.912 RESID 183 (N): C 175.535 175.535 177.126 -1.591 RESID 183 (N): CA 53.510 53.510 56.058 -2.548 RESID 183 (N): CB 38.063 38.063 38.205 -0.142 RESID 183 (N): H 8.361 8.361 8.295 0.066 RESID 184 (A): N 123.874 123.874 121.971 1.903 RESID 184 (A): C 178.395 178.395 179.310 -0.915 RESID 184 (A): CA 53.252 53.252 55.069 -1.817 RESID 184 (A): CB 18.013 18.013 18.305 -0.292 RESID 184 (A): H 8.113 8.113 7.644 0.469 RESID 185 (A): N 122.374 122.374 121.197 1.177 RESID 185 (A): C 179.011 179.011 179.744 -0.733 RESID 185 (A): CA 52.991 52.991 55.479 -2.488 RESID 185 (A): CB 17.509 17.509 18.354 -0.845 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 113.530 1.338 RESID 186 (T): C 175.524 175.524 176.396 -0.872 RESID 186 (T): CA 64.805 64.805 66.900 -2.095 RESID 186 (T): CB 68.599 68.599 69.128 -0.529 RESID 186 (T): H 8.065 8.065 7.953 0.112 RESID 187 (E): N 120.429 120.429 118.649 1.780 RESID 187 (E): C 177.966 177.966 177.447 0.519 RESID 187 (E): CA 59.121 59.121 58.732 0.389 RESID 187 (E): CB 28.388 28.388 30.242 -1.854 RESID 187 (E): H 8.501 8.501 8.033 0.468 RESID 188 (T): N 113.138 113.138 113.619 -0.481 RESID 188 (T): C 176.432 176.432 175.661 0.771 RESID 188 (T): CA 64.518 64.518 63.508 1.010 RESID 188 (T): CB 68.412 68.412 70.034 -1.622 RESID 188 (T): H 7.655 7.655 8.172 -0.517 RESID 189 (L): N 123.675 123.675 125.112 -1.437 RESID 189 (L): C 177.464 177.464 178.104 -0.640 RESID 189 (L): CA 57.020 57.020 57.628 -0.608 RESID 189 (L): CB 41.061 41.061 41.272 -0.211 RESID 189 (L): H 7.774 7.774 7.922 -0.148 RESID 190 (L): N 119.986 119.986 119.936 0.050 RESID 190 (L): C 180.380 180.380 177.752 2.628 RESID 190 (L): CA 57.020 57.020 57.477 -0.457 RESID 190 (L): CB 40.622 40.622 41.126 -0.504 RESID 190 (L): H 7.555 7.555 7.671 -0.116 RESID 191 (V): N 117.204 117.204 115.010 2.194 RESID 191 (V): C 177.419 177.419 178.998 -1.579 RESID 191 (V): CA 65.633 65.633 65.545 0.088 RESID 191 (V): CB 30.956 30.956 31.468 -0.512 RESID 191 (V): H 7.362 7.362 7.468 -0.106 RESID 192 (Q): N 117.410 117.410 120.109 -2.699 RESID 192 (Q): C 177.688 177.688 177.253 0.435 RESID 192 (Q): CA 58.390 58.390 58.606 -0.216 RESID 192 (Q): CB 27.993 27.993 28.701 -0.708 RESID 192 (Q): H 7.833 7.833 8.477 -0.644 RESID 193 (N): N 115.828 115.828 115.436 0.392 RESID 193 (N): C 174.885 174.885 174.001 0.884 RESID 193 (N): CA 52.412 52.412 53.161 -0.749 RESID 193 (N): CB 37.762 37.762 39.854 -2.092 RESID 193 (N): H 7.754 7.754 8.290 -0.536 RESID 194 (A): N 124.973 124.973 122.685 2.288 RESID 194 (A): C 175.707 175.707 177.006 -1.299 RESID 194 (A): CA 51.299 51.299 51.986 -0.687 RESID 194 (A): CB 17.899 17.899 19.622 -1.723 RESID 194 (A): H 7.223 7.223 7.506 -0.283 RESID 195 (N): N 119.681 119.681 119.621 0.060 RESID 195 (N): C 172.979 172.979 175.300 -2.321 RESID 195 (N): CA 50.977 50.977 51.888 -0.911 RESID 195 (N): CB 34.826 34.826 37.177 -2.351 RESID 195 (N): H 8.998 8.998 8.317 0.681 RESID 196 (P): C 178.957 178.957 178.275 0.682 RESID 196 (P): CA 66.313 66.313 66.386 -0.073 RESID 196 (P): CB 31.188 31.188 31.770 -0.582 RESID 197 (D): N 115.972 115.972 116.594 -0.622 RESID 197 (D): C 179.114 179.114 178.193 0.921 RESID 197 (D): CA 56.882 56.882 56.422 0.460 RESID 197 (D): CB 40.323 40.323 40.742 -0.419 RESID 197 (D): H 7.626 7.626 8.502 -0.876 RESID 198 (C): N 116.920 116.920 119.659 -2.739 RESID 198 (C): C 176.548 176.548 176.301 0.247 RESID 198 (C): CA 63.112 63.112 60.955 2.157 RESID 198 (C): CB 27.065 27.065 27.556 -0.491 RESID 198 (C): H 8.484 8.484 9.031 -0.547 RESID 199 (K): N 122.047 122.047 120.954 1.093 RESID 199 (K): C 178.115 178.115 178.644 -0.529 RESID 199 (K): CA 60.964 60.964 60.193 0.771 RESID 199 (K): CB 31.374 31.374 32.230 -0.856 RESID 199 (K): H 9.403 9.403 8.512 0.891 RESID 200 (T): N 113.368 113.368 114.977 -1.609 RESID 200 (T): C 176.421 176.421 176.566 -0.145 RESID 200 (T): CA 66.219 66.219 66.485 -0.266 RESID 200 (T): CB 68.305 68.305 68.616 -0.311 RESID 200 (T): H 7.513 7.513 7.569 -0.056 RESID 201 (I): N 122.754 122.754 120.833 1.921 RESID 201 (I): C 178.422 178.422 178.257 0.165 RESID 201 (I): CA 63.967 63.967 64.156 -0.189 RESID 201 (I): CB 37.242 37.242 37.851 -0.609 RESID 201 (I): H 6.717 6.717 7.105 -0.388 RESID 202 (L): N 119.172 119.172 120.382 -1.210 RESID 202 (L): C 180.658 180.658 179.058 1.600 RESID 202 (L): CA 57.088 57.088 57.708 -0.620 RESID 202 (L): CB 40.987 40.987 41.446 -0.459 RESID 202 (L): H 8.393 8.393 8.484 -0.091 RESID 203 (K): N 119.364 119.364 119.340 0.024 RESID 203 (K): C 178.347 178.347 176.963 1.384 RESID 203 (K): CA 58.297 58.297 57.323 0.974 RESID 203 (K): CB 30.704 30.704 32.162 -1.458 RESID 203 (K): H 8.407 8.407 8.458 -0.051 RESID 204 (A): N 120.509 120.509 120.986 -0.477 RESID 204 (A): C 178.811 178.811 177.591 1.220 RESID 204 (A): CA 52.929 52.929 51.733 1.196 RESID 204 (A): CB 17.493 17.493 19.229 -1.736 RESID 204 (A): H 7.076 7.076 7.413 -0.337 RESID 205 (L): N 118.566 118.566 120.040 -1.474 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.056 1.834 RESID 205 (L): CB 41.396 41.396 42.761 -1.365 RESID 205 (L): H 7.325 7.325 7.192 0.133 RESID 206 (G): N 104.977 104.977 107.476 -2.499 RESID 206 (G): C 171.732 171.732 175.006 -3.274 RESID 206 (G): CA 43.912 43.912 44.132 -0.220 RESID 206 (G): H 7.392 7.392 8.449 -1.057 RESID 207 (P): C 178.103 178.103 177.609 0.494 RESID 207 (P): CA 63.017 63.017 63.942 -0.925 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.788 3.202 RESID 208 (G): C 174.548 174.548 173.961 0.587 RESID 208 (G): CA 44.911 44.911 44.157 0.753 RESID 208 (G): H 8.660 8.660 8.086 0.574 RESID 209 (A): N 123.671 123.671 124.755 -1.084 RESID 209 (A): C 177.737 177.737 178.100 -0.363 RESID 209 (A): CA 52.003 52.003 52.450 -0.447 RESID 209 (A): CB 18.649 18.649 19.325 -0.676 RESID 209 (A): H 7.060 7.060 7.686 -0.626 RESID 210 (T): N 113.573 113.573 115.440 -1.867 RESID 210 (T): C 175.876 175.876 176.300 -0.424 RESID 210 (T): CA 59.969 59.969 60.557 -0.588 RESID 210 (T): CB 70.921 70.921 70.624 0.297 RESID 210 (T): H 8.509 8.509 8.107 0.402 RESID 211 (L): N 122.818 122.818 123.408 -0.590 RESID 211 (L): C 179.156 179.156 179.159 -0.003 RESID 211 (L): CA 57.717 57.717 58.594 -0.877 RESID 211 (L): CB 40.094 40.094 41.681 -1.587 RESID 211 (L): H 8.808 8.808 8.752 0.056 RESID 212 (E): N 117.954 117.954 119.211 -1.257 RESID 212 (E): C 179.562 179.562 178.715 0.847 RESID 212 (E): CA 59.912 59.912 59.737 0.175 RESID 212 (E): CB 28.175 28.175 29.208 -1.033 RESID 212 (E): H 8.486 8.486 8.712 -0.226 RESID 213 (E): N 120.923 120.923 120.060 0.863 RESID 213 (E): C 180.145 180.145 178.837 1.308 RESID 213 (E): CA 59.008 59.008 59.245 -0.237 RESID 213 (E): CB 28.702 28.702 29.499 -0.797 RESID 213 (E): H 7.686 7.686 7.560 0.126 RESID 214 (M): N 120.367 120.367 119.031 1.336 RESID 214 (M): C 177.479 177.479 178.495 -1.016 RESID 214 (M): CA 59.799 59.799 59.703 0.096 RESID 214 (M): CB 32.189 32.189 32.663 -0.474 RESID 214 (M): H 8.438 8.438 8.430 0.009 RESID 215 (M): N 117.265 117.265 119.326 -2.061 RESID 215 (M): C 179.727 179.727 178.199 1.528 RESID 215 (M): CA 58.940 58.940 58.526 0.413 RESID 215 (M): CB 31.807 31.807 32.103 -0.296 RESID 215 (M): H 8.680 8.680 8.410 0.270 RESID 216 (T): N 117.065 117.065 115.218 1.847 RESID 216 (T): C 176.723 176.723 177.243 -0.520 RESID 216 (T): CA 66.075 66.075 66.751 -0.676 RESID 216 (T): CB 68.120 68.120 68.687 -0.567 RESID 216 (T): H 8.238 8.238 8.010 0.228 RESID 217 (A): N 123.284 123.284 124.716 -1.432 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.436 -0.008 RESID 217 (A): CB 18.026 18.026 18.586 -0.560 RESID 217 (A): H 7.900 7.900 8.232 -0.332 RESID 218 (C): N 111.318 111.318 116.272 -4.954 RESID 218 (C): C 175.569 175.569 173.913 1.656 RESID 218 (C): CA 59.945 59.945 58.453 1.492 RESID 218 (C): CB 27.627 27.627 28.103 -0.476 RESID 218 (C): H 7.318 7.318 7.691 -0.373 RESID 219 (Q): N 122.549 122.549 121.518 1.031 RESID 219 (Q): C 176.515 176.515 176.343 0.172 RESID 219 (Q): CA 57.863 57.863 57.277 0.586 RESID 219 (Q): CB 27.685 27.685 28.929 -1.244 RESID 219 (Q): H 7.437 7.437 7.394 0.043 RESID 220 (G): N 110.115 110.115 113.352 -3.237 RESID 220 (G): C 174.546 174.546 173.828 0.718 RESID 220 (G): CA 44.931 44.931 45.403 -0.472 RESID 220 (G): H 8.555 8.555 8.656 -0.101 N HA C CA CB H RESID 3 (V): -1.045 ----- 0.092 -1.273 -2.696 -0.148 RESID 4 (Q): -1.282 ----- 1.267 -0.120 -0.728 -0.242 RESID 5 (N): 0.224 ----- 0.045 -2.719 -1.542 -0.058 RESID 6 (L): -5.094 ----- 0.501 -0.453 -1.659 -0.661 RESID 7 (Q): -1.630 ----- 0.151 0.531 -1.149 -0.839 RESID 8 (G): 2.107 ----- 0.322 -0.071 ----- 0.473 RESID 9 (Q): 1.376 ----- -0.381 -1.201 -0.473 -0.143 RESID 10 (M): -1.299 ----- -0.584 -0.106 -0.658 -0.204 RESID 11 (V): 0.451 ----- 0.109 0.408 -0.459 0.193 RESID 12 (H): 2.430 ----- ----- 2.745 1.333 1.141 RESID 13 (Q): 2.150 ----- -0.904 -0.686 0.987 -0.304 RESID 14 (A): -1.744 ----- 0.167 -0.559 -1.543 -0.104 RESID 15 (I): 0.329 ----- -2.085 0.014 -0.337 -0.209 RESID 16 (S): 1.883 ----- -0.232 -0.811 -1.188 -0.040 RESID 17 (P): ----- ----- 0.700 -0.337 -0.637 ----- RESID 18 (R): -0.775 ----- 1.350 -1.049 -1.173 0.218 RESID 19 (T): 2.168 ----- -0.913 -0.944 -0.645 0.266 RESID 20 (L): -0.293 ----- -0.233 -0.404 -1.061 -0.598 RESID 21 (N): -1.014 ----- 0.154 -0.484 -0.696 0.213 RESID 22 (A): -0.810 ----- ----- -0.725 -0.706 -0.261 RESID 23 (W): ----- ----- -2.195 -2.054 -0.514 ----- RESID 24 (V): -1.094 ----- 0.790 0.379 -0.835 0.038 RESID 25 (K): -2.974 ----- 0.197 -1.334 -1.532 0.174 RESID 26 (V): ----- ----- -0.524 -1.056 ----- ----- RESID 27 (V): 1.782 ----- 1.251 -0.707 -0.790 -0.118 RESID 28 (E): 0.985 ----- -0.768 -0.678 -0.476 0.649 RESID 29 (E): -2.325 ----- -0.465 0.010 -0.399 -0.020 RESID 30 (K): -4.047 ----- 1.050 1.027 1.456 -0.019 RESID 31 (A): 0.144 ----- -2.769 -1.863 -1.890 0.466 RESID 32 (F): -2.768 ----- 0.044 1.593 -1.367 -0.875 RESID 33 (S): -4.057 ----- -0.885 -1.536 -0.526 -0.494 RESID 34 (P): ----- ----- 0.075 0.404 -0.990 ----- RESID 35 (E): -1.274 ----- -1.382 -0.657 -0.210 -0.359 RESID 36 (V): -2.596 ----- -0.815 -1.548 -1.045 0.215 RESID 37 (I): -0.876 ----- 0.401 0.171 -1.524 -0.102 RESID 38 (P): ----- ----- 1.125 -0.995 -1.948 ----- RESID 39 (M): -0.228 ----- -0.967 -0.236 -0.850 -0.504 RESID 40 (F): -0.084 ----- 1.519 -0.520 -1.334 -0.258 RESID 41 (S): -1.364 ----- -0.778 0.567 ----- 0.199 RESID 42 (A): -2.826 ----- 0.057 -0.294 -1.147 0.133 RESID 44 (S): -1.001 ----- 0.601 -0.202 0.191 -0.497 RESID 45 (E): 2.680 ----- 0.845 0.414 -0.785 -0.234 RESID 46 (G): 5.005 ----- 0.393 0.229 ----- 0.605 RESID 47 (A): -4.291 ----- 1.204 0.723 -0.043 -0.030 RESID 48 (T): -6.069 ----- 0.030 0.061 0.195 0.751 RESID 49 (P): ----- ----- -1.632 0.586 -1.907 ----- RESID 50 (Q): -0.863 ----- 1.116 0.522 -0.263 0.089 RESID 51 (D): 0.492 ----- -0.780 0.031 0.131 0.322 RESID 52 (L): 0.472 ----- -0.055 -0.379 -2.287 -0.274 RESID 53 (N): 0.912 ----- 0.591 -0.099 -1.635 0.223 RESID 54 (T): 2.078 ----- 0.335 -0.035 -0.963 0.361 RESID 55 (M): -0.087 ----- 0.772 1.349 -0.020 -0.040 RESID 56 (L): 0.534 ----- -0.484 -0.621 -1.282 0.533 RESID 57 (N): -2.105 ----- -1.062 -1.235 -0.488 -0.294 RESID 58 (T): -3.774 ----- -0.748 -1.898 -0.153 -0.259 RESID 59 (V): 5.638 ----- -0.755 2.292 -1.093 -0.122 RESID 60 (G): 2.722 ----- -0.805 -2.292 ----- 0.726 RESID 61 (G): 0.625 ----- -1.423 -0.840 ----- -0.057 RESID 62 (H): -3.881 ----- ----- 0.675 -0.243 0.669 RESID 63 (Q): -4.820 ----- 1.786 0.622 -0.923 0.228 RESID 64 (A): -0.559 ----- 2.013 -0.387 -1.104 0.041 RESID 65 (A): 1.157 ----- 0.046 -0.366 -0.922 0.125 RESID 66 (M): -2.547 ----- 1.081 -2.095 -2.341 -0.151 RESID 67 (Q): 2.175 ----- -0.282 -0.444 -1.462 -0.044 RESID 68 (M): 0.749 ----- 0.602 -1.019 -0.940 -0.177 RESID 69 (L): 3.385 ----- -0.346 0.546 -0.534 -0.112 RESID 70 (K): -0.792 ----- 0.282 -0.729 -1.500 -0.052 RESID 71 (E): 0.907 ----- 0.202 -0.293 -1.187 0.195 RESID 72 (T): 0.617 ----- -0.411 -0.404 -0.628 0.095 RESID 73 (I): 0.096 ----- -0.861 -0.371 -0.846 -0.327 RESID 74 (N): -0.773 ----- 0.913 -0.517 -0.765 -0.444 RESID 75 (E): 1.305 ----- 0.753 -0.296 -1.023 -0.001 RESID 76 (E): 1.634 ----- 0.837 -0.735 -2.323 -0.042 RESID 77 (A): 2.847 ----- -0.297 -0.545 -1.459 0.272 RESID 78 (A): -1.046 ----- 2.078 -0.507 -1.488 -0.238 RESID 79 (E): 1.740 ----- 0.140 -0.729 -1.696 0.097 RESID 80 (W): -0.765 ----- 1.589 0.442 -0.857 -0.349 RESID 81 (D): 1.609 ----- 0.040 -0.136 -0.985 0.019 RESID 82 (R): 1.572 ----- -0.105 0.098 -0.657 0.435 RESID 83 (L): -1.223 ----- -0.813 -1.848 -0.882 -0.216 RESID 84 (H): 2.032 ----- ----- 0.182 -3.317 -0.255 RESID 85 (P): ----- ----- 0.228 -0.017 -1.370 ----- RESID 86 (V): -0.944 ----- -0.043 -1.843 -0.359 -0.169 RESID 87 (H): 1.083 ----- ----- -0.012 -2.341 0.049 RESID 88 (A): -1.386 ----- -0.678 -0.574 -0.206 -0.162 RESID 89 (G): 1.444 ----- -1.419 -0.164 ----- 0.754 RESID 90 (P): ----- ----- 0.785 -0.025 -1.232 ----- RESID 91 (I): 0.750 ----- -0.530 0.844 0.069 0.097 RESID 92 (A): 0.191 ----- -1.803 -1.068 -1.508 -0.612 RESID 93 (P): ----- ----- 0.923 -1.018 -1.238 ----- RESID 94 (G): 8.070 ----- 0.471 -0.001 ----- 0.385 RESID 95 (Q): 1.309 ----- 0.424 -0.372 -2.633 -0.084 RESID 96 (M): 1.094 ----- 0.838 -0.326 -1.222 0.038 RESID 97 (R): -2.916 ----- -0.873 -1.619 -1.916 0.055 RESID 98 (E): -2.071 ----- -0.549 -1.366 -0.910 -0.067 RESID 99 (P): ----- ----- 0.761 0.079 ----- ----- RESID 100 (R): 1.384 ----- 0.041 -2.745 -2.499 1.167 RESID 101 (G): 8.673 ----- 0.019 0.446 ----- 2.365 RESID 102 (S): -0.832 ----- 0.711 -1.485 -1.411 0.565 RESID 103 (D): 0.141 ----- 1.938 -0.687 0.186 -0.144 RESID 104 (I): 7.067 ----- -3.810 1.286 -1.723 -0.094 RESID 105 (A): -5.717 ----- -0.328 -1.556 -1.557 -0.660 RESID 106 (G): -4.313 ----- -1.765 -0.819 ----- -0.364 RESID 107 (T): -1.846 ----- 1.435 -1.361 -0.881 0.162 RESID 108 (T): -8.987 ----- 0.189 -1.817 -0.752 -0.476 RESID 109 (S): -3.048 ----- 0.967 -2.863 0.790 -0.720 RESID 110 (T): -0.814 ----- 0.281 -1.004 -0.344 0.628 RESID 111 (L): -0.846 ----- -0.519 -1.496 -1.358 -0.082 RESID 112 (Q): -0.596 ----- 1.001 -0.088 -0.872 -0.540 RESID 113 (E): 1.504 ----- -1.336 -0.529 -0.665 -0.047 RESID 114 (Q): -1.377 ----- -0.537 0.201 -1.977 -0.278 RESID 115 (I): -1.666 ----- 1.375 0.268 -0.483 -0.076 RESID 116 (G): 3.312 ----- 0.410 -0.085 ----- -0.016 RESID 117 (W): 0.637 ----- 0.343 3.330 -2.842 0.456 RESID 118 (M): -1.042 ----- 0.188 0.491 0.855 0.147 RESID 119 (T): -2.437 ----- -1.208 -0.797 -0.018 0.010 RESID 120 (H): 0.746 ----- ----- -0.307 -3.176 -0.557 RESID 121 (N): -0.992 ----- -1.016 -2.704 0.034 -0.439 RESID 123 (P): ----- ----- 1.514 0.451 -0.462 ----- RESID 124 (I): 0.846 ----- 1.517 1.518 -0.801 -0.441 RESID 125 (P): ----- ----- -0.279 0.257 -2.131 ----- RESID 126 (V): -2.065 ----- -0.521 -0.514 -0.716 0.874 RESID 127 (G): -2.352 ----- -0.805 -0.475 ----- -0.779 RESID 128 (E): -0.389 ----- 0.776 -1.165 -1.052 -0.077 RESID 129 (I): 1.443 ----- -1.146 -0.150 -0.514 0.065 RESID 130 (Y): -2.277 ----- 1.151 -4.682 -1.961 -0.470 RESID 131 (K): -2.660 ----- -0.856 0.254 -1.110 0.082 RESID 132 (R): -1.584 ----- 0.434 -0.129 -1.634 -0.333 RESID 133 (W): 3.643 ----- -0.542 -0.872 -0.133 0.298 RESID 134 (I): -0.360 ----- -0.062 -0.822 -0.560 0.441 RESID 135 (I): 1.537 ----- 0.366 0.367 -1.109 0.595 RESID 136 (L): 1.990 ----- 1.820 0.312 -1.105 -0.026 RESID 137 (G): 1.531 ----- -0.590 -0.052 ----- 0.103 RESID 138 (L): 0.765 ----- 0.254 -0.256 -0.522 1.059 RESID 139 (N): 0.263 ----- 0.362 -0.266 0.005 0.240 RESID 140 (K): -0.909 ----- -0.163 0.195 -0.790 -0.057 RESID 141 (I): 0.947 ----- -0.051 -0.495 -0.844 -0.108 RESID 142 (V): -0.116 ----- 0.944 -0.852 -0.475 0.071 RESID 143 (R): -1.477 ----- -0.611 -0.158 -0.513 -0.654 RESID 144 (M): -0.251 ----- -0.250 -1.784 -1.053 -0.043 RESID 145 (Y): -0.542 ----- 0.261 -1.506 -1.455 -0.099 RESID 146 (S): 1.193 ----- ----- -1.267 -0.797 -0.521 RESID 147 (P): ----- ----- 0.509 0.295 -0.999 ----- RESID 148 (T): 1.862 ----- -0.964 -0.316 -0.112 0.014 RESID 149 (S): 1.377 ----- 1.853 -1.780 -0.657 -0.299 RESID 150 (I): 4.830 ----- -1.375 -0.513 -1.003 0.300 RESID 151 (L): -2.054 ----- 0.189 -1.520 -1.234 -0.912 RESID 152 (D): 1.015 ----- 0.277 0.241 1.270 -0.779 RESID 153 (I): -0.860 ----- -1.466 -1.294 -1.216 -0.096 RESID 154 (R): -2.357 ----- 0.639 -0.359 -1.161 0.217 RESID 155 (Q): 2.596 ----- 1.699 -0.367 -2.833 0.045 RESID 156 (G): 4.162 ----- -1.559 1.582 ----- 1.268 RESID 157 (P): ----- ----- -0.450 0.564 -2.440 ----- RESID 158 (K): -1.221 ----- -0.242 -1.532 -1.796 0.540 RESID 159 (E): 4.465 ----- -0.234 -0.539 0.773 -0.638 RESID 160 (P): ----- ----- 0.485 -0.187 -0.577 ----- RESID 161 (F): 3.408 ----- -0.121 0.145 -1.304 0.227 RESID 162 (R): -1.288 ----- 0.113 0.175 -0.033 0.486 RESID 163 (D): -1.585 ----- 0.127 -0.218 -1.241 -0.864 RESID 164 (Y): 2.572 ----- -1.095 -2.431 -0.775 -0.073 RESID 165 (V): 1.424 ----- -0.226 -1.056 -0.322 0.185 RESID 166 (D): -1.462 ----- 0.007 -0.269 0.169 -0.374 RESID 167 (R): -0.708 ----- 0.557 -0.033 -0.476 -0.092 RESID 168 (F): 4.290 ----- 0.041 -0.071 -0.329 0.376 RESID 169 (Y): -3.263 ----- 1.570 0.840 -1.894 -0.253 RESID 170 (K): 1.522 ----- 0.421 0.085 -0.563 -0.163 RESID 171 (T): -0.027 ----- -0.322 -0.832 -1.012 -0.215 RESID 172 (L): 1.053 ----- -0.281 -0.690 -0.365 -0.138 RESID 173 (R): -2.783 ----- 0.092 -0.420 -0.586 -0.092 RESID 174 (A): 2.542 ----- 1.124 0.928 -1.202 0.194 RESID 175 (E): -0.323 ----- ----- 1.103 -1.407 0.477 RESID 176 (Q): ----- ----- 1.630 0.678 -0.280 ----- RESID 177 (A): -3.312 ----- 2.037 1.311 -2.711 0.019 RESID 178 (S): -0.323 ----- -1.640 -0.549 -1.211 -0.198 RESID 179 (Q): -2.144 ----- ----- -2.162 -0.069 -0.528 RESID 182 (K): ----- ----- -1.823 ----- ----- ----- RESID 183 (N): 0.912 ----- -1.591 -2.548 -0.142 0.066 RESID 184 (A): 1.903 ----- -0.915 -1.817 -0.292 0.469 RESID 185 (A): 1.177 ----- -0.733 -2.488 -0.845 0.311 RESID 186 (T): 1.338 ----- -0.872 -2.095 -0.529 0.112 RESID 187 (E): 1.780 ----- 0.519 0.389 -1.854 0.468 RESID 188 (T): -0.481 ----- 0.771 1.010 -1.622 -0.517 RESID 189 (L): -1.437 ----- -0.640 -0.608 -0.211 -0.148 RESID 190 (L): 0.050 ----- 2.628 -0.457 -0.504 -0.116 RESID 191 (V): 2.194 ----- -1.579 0.088 -0.512 -0.106 RESID 192 (Q): -2.699 ----- 0.435 -0.216 -0.708 -0.644 RESID 193 (N): 0.392 ----- 0.884 -0.749 -2.092 -0.536 RESID 194 (A): 2.288 ----- -1.299 -0.687 -1.723 -0.283 RESID 195 (N): 0.060 ----- -2.321 -0.911 -2.351 0.681 RESID 196 (P): ----- ----- 0.682 -0.073 -0.582 ----- RESID 197 (D): -0.622 ----- 0.921 0.460 -0.419 -0.876 RESID 198 (C): -2.739 ----- 0.247 2.157 -0.491 -0.547 RESID 199 (K): 1.093 ----- -0.529 0.771 -0.856 0.891 RESID 200 (T): -1.609 ----- -0.145 -0.266 -0.311 -0.056 RESID 201 (I): 1.921 ----- 0.165 -0.189 -0.609 -0.388 RESID 202 (L): -1.210 ----- 1.600 -0.620 -0.459 -0.091 RESID 203 (K): 0.024 ----- 1.384 0.974 -1.458 -0.051 RESID 204 (A): -0.477 ----- 1.220 1.196 -1.736 -0.337 RESID 205 (L): -1.474 ----- 0.657 1.834 -1.365 0.133 RESID 206 (G): -2.499 ----- -3.274 -0.220 ----- -1.057 RESID 207 (P): ----- ----- 0.494 -0.925 -1.163 ----- RESID 208 (G): 3.202 ----- 0.587 0.753 ----- 0.574 RESID 209 (A): -1.084 ----- -0.363 -0.447 -0.676 -0.626 RESID 210 (T): -1.867 ----- -0.424 -0.588 0.297 0.402 RESID 211 (L): -0.590 ----- -0.003 -0.877 -1.587 0.056 RESID 212 (E): -1.257 ----- 0.847 0.175 -1.033 -0.226 RESID 213 (E): 0.863 ----- 1.308 -0.237 -0.797 0.126 RESID 214 (M): 1.336 ----- -1.016 0.096 -0.474 0.009 RESID 215 (M): -2.061 ----- 1.528 0.413 -0.296 0.270 RESID 216 (T): 1.847 ----- -0.520 -0.676 -0.567 0.228 RESID 217 (A): -1.432 ----- 0.971 -0.008 -0.560 -0.332 RESID 218 (C): -4.954 ----- 1.656 1.492 -0.476 -0.373 RESID 219 (Q): 1.031 ----- 0.172 0.586 -1.244 0.043 RESID 220 (G): -3.237 ----- 0.718 -0.472 ----- -0.101 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 196 Average Difference: 0.062 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 206 Average Difference: -0.042 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 214 Average Difference: 0.357 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 196 Average Difference: 0.943 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 196 Average Difference: 0.012 +/- 0.448 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.197 4.594 RESID 2 (I): C 175.063 175.063 174.690 0.373 RESID 2 (I): CA 60.065 60.065 59.827 0.238 RESID 2 (I): CB 36.867 36.867 41.167 -4.300 RESID 2 (I): H 8.831 8.831 8.042 0.789 RESID 3 (V): N 123.354 123.354 123.607 -0.253 RESID 3 (V): C 173.617 173.617 174.006 -0.389 RESID 3 (V): CA 58.823 58.823 60.677 -1.854 RESID 3 (V): CB 34.329 34.329 36.562 -2.233 RESID 3 (V): H 8.860 8.860 9.036 -0.176 RESID 4 (Q): N 122.481 122.481 121.563 0.918 RESID 4 (Q): C 176.888 176.888 175.465 1.423 RESID 4 (Q): CA 54.550 54.550 54.188 0.362 RESID 4 (Q): CB 29.830 29.830 30.166 -0.336 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.354 3.593 RESID 5 (N): C 177.119 177.119 177.088 0.031 RESID 5 (N): CA 50.735 50.735 53.424 -2.689 RESID 5 (N): CB 38.044 38.044 39.008 -0.964 RESID 5 (N): H 8.826 8.826 8.863 -0.037 RESID 6 (L): N 119.183 119.183 122.703 -3.520 RESID 6 (L): C 178.117 178.117 176.776 1.341 RESID 6 (L): CA 56.988 56.988 57.214 -0.226 RESID 6 (L): CB 40.486 40.486 42.019 -1.533 RESID 6 (L): H 8.105 8.105 8.552 -0.447 RESID 7 (Q): N 116.388 116.388 117.984 -1.596 RESID 7 (Q): C 176.227 176.227 176.315 -0.088 RESID 7 (Q): CA 55.791 55.791 55.460 0.331 RESID 7 (Q): CB 27.704 27.704 28.052 -0.348 RESID 7 (Q): H 7.501 7.501 7.942 -0.441 RESID 8 (G): N 108.183 108.183 107.402 0.781 RESID 8 (G): C 174.173 174.173 174.136 0.037 RESID 8 (G): CA 45.064 45.064 45.092 -0.028 RESID 8 (G): H 8.026 8.026 7.554 0.472 RESID 9 (Q): N 120.487 120.487 119.455 1.032 RESID 9 (Q): C 175.131 175.131 175.609 -0.478 RESID 9 (Q): CA 53.886 53.886 54.982 -1.096 RESID 9 (Q): CB 28.735 28.735 29.237 -0.502 RESID 9 (Q): H 7.851 7.851 8.111 -0.260 RESID 10 (M): N 121.210 121.210 122.617 -1.407 RESID 10 (M): C 175.932 175.932 176.554 -0.622 RESID 10 (M): CA 53.785 53.785 53.981 -0.196 RESID 10 (M): CB 30.347 30.347 31.110 -0.763 RESID 10 (M): H 8.400 8.400 8.586 -0.186 RESID 11 (V): N 120.416 120.416 116.901 3.515 RESID 11 (V): C 174.205 174.205 174.246 -0.041 RESID 11 (V): CA 59.235 59.235 58.248 0.987 RESID 11 (V): CB 34.596 34.596 34.756 -0.160 RESID 11 (V): H 9.040 9.040 9.002 0.038 RESID 12 (H): N 121.909 121.909 119.124 2.785 RESID 12 (H): CA 56.870 56.870 54.154 2.716 RESID 12 (H): CB 31.668 31.668 30.281 1.387 RESID 12 (H): H 8.642 8.642 8.005 0.637 RESID 13 (Q): N 126.082 126.082 123.905 2.177 RESID 13 (Q): C 173.720 173.720 174.650 -0.930 RESID 13 (Q): CA 53.626 53.626 54.161 -0.535 RESID 13 (Q): CB 31.475 31.475 30.257 1.218 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.551 -1.770 RESID 14 (A): C 178.131 178.131 177.621 0.510 RESID 14 (A): CA 51.739 51.739 52.267 -0.528 RESID 14 (A): CB 18.009 18.009 19.651 -1.641 RESID 14 (A): H 8.247 8.247 8.506 -0.259 RESID 15 (I): N 121.877 121.877 121.283 0.594 RESID 15 (I): C 174.650 174.650 175.535 -0.885 RESID 15 (I): CA 61.603 61.603 61.681 -0.078 RESID 15 (I): CB 37.613 37.613 38.896 -1.283 RESID 15 (I): H 8.202 8.202 8.513 -0.311 RESID 16 (S): N 123.697 123.697 124.756 -1.059 RESID 16 (S): C 174.298 174.298 174.046 0.252 RESID 16 (S): CA 55.836 55.836 56.934 -1.098 RESID 16 (S): CB 63.057 63.057 62.880 0.177 RESID 16 (S): H 8.384 8.384 8.551 -0.167 RESID 17 (P): C 178.827 178.827 178.489 0.338 RESID 17 (P): CA 64.869 64.869 65.365 -0.496 RESID 17 (P): CB 31.142 31.142 31.943 -0.801 RESID 18 (R): N 116.504 116.504 116.886 -0.382 RESID 18 (R): C 179.351 179.351 178.518 0.833 RESID 18 (R): CA 58.833 58.833 59.735 -0.902 RESID 18 (R): CB 28.926 28.926 29.703 -0.777 RESID 18 (R): H 7.897 7.897 8.543 -0.646 RESID 19 (T): N 119.908 119.908 118.186 1.722 RESID 19 (T): C 175.817 175.817 176.366 -0.549 RESID 19 (T): CA 65.762 65.762 66.866 -1.104 RESID 19 (T): CB 67.762 67.762 68.357 -0.595 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 123.121 -1.775 RESID 20 (L): C 178.591 178.591 178.345 0.246 RESID 20 (L): CA 57.830 57.830 58.327 -0.497 RESID 20 (L): CB 40.426 40.426 41.814 -1.388 RESID 20 (L): H 7.956 7.956 8.505 -0.549 RESID 21 (N): N 116.331 116.331 117.640 -1.309 RESID 21 (N): C 177.526 177.526 177.654 -0.128 RESID 21 (N): CA 55.679 55.679 55.975 -0.296 RESID 21 (N): CB 37.657 37.657 38.170 -0.513 RESID 21 (N): H 8.517 8.517 8.347 0.170 RESID 22 (A): N 122.526 122.526 123.431 -0.905 RESID 22 (A): CA 54.428 54.428 55.198 -0.770 RESID 22 (A): CB 17.409 17.409 18.134 -0.725 RESID 22 (A): H 7.702 7.702 7.952 -0.250 RESID 23 (W): C 175.906 175.906 177.990 -2.084 RESID 23 (W): CA 58.122 58.122 59.959 -1.837 RESID 23 (W): CB 29.341 29.341 29.991 -0.650 RESID 24 (V): N 118.480 118.480 119.965 -1.485 RESID 24 (V): C 178.306 178.306 177.537 0.769 RESID 24 (V): CA 66.097 66.097 64.708 1.389 RESID 24 (V): CB 30.675 30.675 31.285 -0.610 RESID 24 (V): H 8.221 8.221 8.173 0.048 RESID 25 (K): N 118.035 118.035 120.682 -2.647 RESID 25 (K): C 178.704 178.704 178.696 0.008 RESID 25 (K): CA 58.386 58.386 59.322 -0.936 RESID 25 (K): CB 30.792 30.792 32.355 -1.563 RESID 25 (K): H 7.698 7.698 7.570 0.128 RESID 26 (V): C 177.469 177.469 178.038 -0.569 RESID 26 (V): CA 65.601 65.601 66.722 -1.122 RESID 27 (V): N 120.533 120.533 119.151 1.382 RESID 27 (V): C 179.017 179.017 178.090 0.927 RESID 27 (V): CA 65.302 65.302 66.135 -0.833 RESID 27 (V): CB 29.846 29.846 30.715 -0.869 RESID 27 (V): H 7.246 7.246 7.414 -0.168 RESID 28 (E): N 119.999 119.999 118.751 1.248 RESID 28 (E): C 178.548 178.548 179.320 -0.772 RESID 28 (E): CA 58.829 58.829 59.212 -0.383 RESID 28 (E): CB 28.996 28.996 29.446 -0.450 RESID 28 (E): H 8.163 8.163 7.556 0.607 RESID 29 (E): N 116.358 116.358 118.740 -2.382 RESID 29 (E): C 178.425 178.425 178.556 -0.131 RESID 29 (E): CA 58.042 58.042 58.025 0.017 RESID 29 (E): CB 29.953 29.953 30.161 -0.208 RESID 29 (E): H 8.002 8.002 8.036 -0.034 RESID 30 (K): N 115.943 115.943 120.068 -4.125 RESID 30 (K): C 176.723 176.723 175.999 0.724 RESID 30 (K): CA 54.979 54.979 53.876 1.103 RESID 30 (K): CB 31.428 31.428 30.223 1.205 RESID 30 (K): H 8.310 8.310 8.283 0.027 RESID 31 (A): N 123.665 123.665 123.355 0.310 RESID 31 (A): C 174.015 174.015 176.685 -2.670 RESID 31 (A): CA 52.642 52.642 54.422 -1.780 RESID 31 (A): CB 16.588 16.588 18.463 -1.875 RESID 31 (A): H 7.781 7.781 7.267 0.514 RESID 32 (F): N 113.862 113.862 116.915 -3.053 RESID 32 (F): C 174.661 174.661 174.506 0.155 RESID 32 (F): CA 57.609 57.609 55.999 1.610 RESID 32 (F): CB 36.578 36.578 38.005 -1.427 RESID 32 (F): H 7.179 7.179 8.043 -0.864 RESID 33 (S): N 114.864 114.864 117.742 -2.878 RESID 33 (S): C 173.330 173.330 174.593 -1.263 RESID 33 (S): CA 56.575 56.575 56.278 0.297 RESID 33 (S): CB 62.710 62.710 64.168 -1.458 RESID 33 (S): H 7.105 7.105 7.555 -0.450 RESID 34 (P): C 178.587 178.587 177.982 0.605 RESID 34 (P): CA 65.758 65.758 65.134 0.624 RESID 34 (P): CB 30.853 30.853 31.683 -0.830 RESID 35 (E): N 116.240 116.240 117.678 -1.438 RESID 35 (E): C 177.344 177.344 178.661 -1.317 RESID 35 (E): CA 58.325 58.325 58.718 -0.393 RESID 35 (E): CB 28.896 28.896 28.917 -0.021 RESID 35 (E): H 8.506 8.506 7.834 0.672 RESID 36 (V): N 117.206 117.206 119.876 -2.670 RESID 36 (V): C 176.812 176.812 177.734 -0.922 RESID 36 (V): CA 64.643 64.643 66.088 -1.445 RESID 36 (V): CB 30.708 30.708 31.678 -0.970 RESID 36 (V): H 8.179 8.179 7.947 0.232 RESID 37 (I): N 119.576 119.576 120.442 -0.866 RESID 37 (I): C 175.364 175.364 174.946 0.418 RESID 37 (I): CA 67.294 67.294 67.116 0.178 RESID 37 (I): CB 34.031 34.031 35.547 -1.516 RESID 37 (I): H 7.438 7.438 7.515 -0.077 RESID 38 (P): C 180.208 180.208 179.058 1.150 RESID 38 (P): CA 64.991 64.991 65.963 -0.972 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.413 116.413 116.583 -0.170 RESID 39 (M): C 177.328 177.328 178.329 -1.001 RESID 39 (M): CA 57.774 57.774 57.618 0.156 RESID 39 (M): CB 31.107 31.107 31.721 -0.614 RESID 39 (M): H 7.024 7.024 7.523 -0.499 RESID 40 (F): N 120.989 120.989 120.975 0.014 RESID 40 (F): C 178.739 178.739 177.076 1.663 RESID 40 (F): CA 61.458 61.458 61.648 -0.190 RESID 40 (F): CB 37.571 37.571 38.759 -1.188 RESID 40 (F): H 8.736 8.736 8.945 -0.209 RESID 41 (S): N 114.834 114.834 115.552 -0.718 RESID 41 (S): C 175.784 175.784 176.261 -0.477 RESID 41 (S): CA 61.979 61.979 61.293 0.686 RESID 41 (S): H 8.329 8.329 8.094 0.235 RESID 42 (A): N 122.458 122.458 124.103 -1.645 RESID 42 (A): C 180.324 180.324 180.079 0.245 RESID 42 (A): CA 54.372 54.372 54.558 -0.186 RESID 42 (A): CB 17.418 17.418 18.802 -1.384 RESID 42 (A): H 7.710 7.710 7.506 0.204 RESID 44 (S): N 109.668 109.668 110.488 -0.820 RESID 44 (S): C 174.789 174.789 173.449 1.340 RESID 44 (S): CA 57.032 57.032 57.830 -0.798 RESID 44 (S): CB 62.801 62.801 62.942 -0.141 RESID 44 (S): H 7.079 7.079 7.332 -0.253 RESID 45 (E): N 125.622 125.622 122.046 3.576 RESID 45 (E): C 178.227 178.227 177.037 1.190 RESID 45 (E): CA 57.752 57.752 57.864 -0.112 RESID 45 (E): CB 28.288 28.288 29.901 -1.613 RESID 45 (E): H 7.015 7.015 6.983 0.032 RESID 46 (G): N 115.828 115.828 111.775 4.053 RESID 46 (G): C 174.318 174.318 174.043 0.275 RESID 46 (G): CA 45.438 45.438 45.003 0.435 RESID 46 (G): H 9.212 9.212 8.440 0.772 RESID 47 (A): N 120.284 120.284 124.605 -4.321 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 51.988 0.711 RESID 47 (A): CB 19.291 19.291 19.331 -0.040 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.831 -6.382 RESID 48 (T): C 174.625 174.625 174.514 0.111 RESID 48 (T): CA 59.499 59.499 59.643 -0.144 RESID 48 (T): CB 68.913 68.913 68.653 0.260 RESID 48 (T): H 8.718 8.718 8.057 0.661 RESID 49 (P): C 176.943 176.943 178.494 -1.551 RESID 49 (P): CA 66.751 66.751 66.237 0.514 RESID 49 (P): CB 29.736 29.736 31.567 -1.831 RESID 50 (Q): N 116.424 116.424 117.312 -0.888 RESID 50 (Q): C 178.919 178.919 177.806 1.113 RESID 50 (Q): CA 59.693 59.693 59.021 0.672 RESID 50 (Q): CB 28.084 28.084 28.063 0.021 RESID 50 (Q): H 8.342 8.342 8.198 0.144 RESID 51 (D): N 120.826 120.826 120.536 0.290 RESID 51 (D): C 178.224 178.224 179.058 -0.834 RESID 51 (D): CA 57.228 57.228 57.272 -0.044 RESID 51 (D): CB 40.617 40.617 40.411 0.206 RESID 51 (D): H 7.919 7.919 7.630 0.289 RESID 52 (L): N 120.317 120.317 119.698 0.619 RESID 52 (L): C 178.982 178.982 178.833 0.149 RESID 52 (L): CA 57.690 57.690 58.088 -0.398 RESID 52 (L): CB 39.442 39.442 41.692 -2.250 RESID 52 (L): H 8.039 8.039 8.298 -0.259 RESID 53 (N): N 118.163 118.163 117.410 0.753 RESID 53 (N): C 178.149 178.149 177.417 0.732 RESID 53 (N): CA 56.040 56.040 56.617 -0.577 RESID 53 (N): CB 36.716 36.716 38.901 -2.185 RESID 53 (N): H 8.595 8.595 8.394 0.201 RESID 54 (T): N 120.183 120.183 118.095 2.088 RESID 54 (T): C 177.093 177.093 176.555 0.538 RESID 54 (T): CA 66.747 66.747 66.852 -0.104 RESID 54 (T): CB 67.605 67.605 68.629 -1.024 RESID 54 (T): H 8.362 8.362 8.062 0.300 RESID 55 (M): N 120.374 120.374 119.312 1.062 RESID 55 (M): C 179.477 179.477 178.864 0.613 RESID 55 (M): CA 59.922 59.922 58.001 1.921 RESID 55 (M): CB 32.091 32.091 31.756 0.335 RESID 55 (M): H 7.905 7.905 7.889 0.016 RESID 56 (L): N 121.034 121.034 119.851 1.183 RESID 56 (L): C 178.977 178.977 179.602 -0.625 RESID 56 (L): CA 57.690 57.690 57.457 0.233 RESID 56 (L): CB 40.223 40.223 41.431 -1.208 RESID 56 (L): H 8.525 8.525 8.039 0.486 RESID 57 (N): N 116.447 116.447 117.749 -1.302 RESID 57 (N): C 177.102 177.102 177.880 -0.778 RESID 57 (N): CA 54.773 54.773 55.937 -1.164 RESID 57 (N): CB 37.490 37.490 38.343 -0.853 RESID 57 (N): H 8.375 8.375 8.601 -0.226 RESID 58 (T): N 111.724 111.724 115.422 -3.698 RESID 58 (T): C 174.958 174.958 175.770 -0.812 RESID 58 (T): CA 63.653 63.653 65.781 -2.128 RESID 58 (T): CB 68.986 68.986 69.293 -0.307 RESID 58 (T): H 7.483 7.483 7.777 -0.294 RESID 59 (V): N 120.153 120.153 115.311 4.842 RESID 59 (V): C 175.994 175.994 176.534 -0.540 RESID 59 (V): CA 62.564 62.564 60.471 2.093 RESID 59 (V): CB 30.523 30.523 30.965 -0.442 RESID 59 (V): H 7.307 7.307 7.600 -0.293 RESID 60 (G): N 113.309 113.309 111.021 2.288 RESID 60 (G): C 174.472 174.472 175.209 -0.737 RESID 60 (G): CA 44.892 44.892 47.280 -2.388 RESID 60 (G): H 8.197 8.197 7.486 0.711 RESID 61 (G): N 108.981 108.981 107.936 1.045 RESID 61 (G): C 173.931 173.931 175.332 -1.401 RESID 61 (G): CA 44.938 44.938 45.853 -0.915 RESID 61 (G): H 8.205 8.205 8.255 -0.050 RESID 62 (H): N 119.423 119.423 123.225 -3.802 RESID 62 (H): CA 55.375 55.375 55.606 -0.231 RESID 62 (H): CB 28.338 28.338 27.884 0.454 RESID 62 (H): H 8.249 8.249 7.604 0.645 RESID 63 (Q): N 120.112 120.112 124.247 -4.135 RESID 63 (Q): C 178.619 178.619 176.959 1.660 RESID 63 (Q): CA 60.016 60.016 59.276 0.740 RESID 63 (Q): CB 27.470 27.470 28.618 -1.148 RESID 63 (Q): H 8.312 8.312 7.975 0.337 RESID 64 (A): N 122.070 122.070 123.504 -1.434 RESID 64 (A): C 180.645 180.645 179.022 1.623 RESID 64 (A): CA 54.363 54.363 54.561 -0.198 RESID 64 (A): CB 16.830 16.830 17.933 -1.103 RESID 64 (A): H 8.646 8.646 8.458 0.188 RESID 65 (A): N 122.101 122.101 120.498 1.603 RESID 65 (A): C 179.165 179.165 178.928 0.237 RESID 65 (A): CA 54.323 54.323 54.784 -0.461 RESID 65 (A): CB 17.403 17.403 18.360 -0.957 RESID 65 (A): H 7.938 7.938 7.999 -0.061 RESID 66 (M): N 115.922 115.922 118.948 -3.026 RESID 66 (M): C 179.437 179.437 178.069 1.368 RESID 66 (M): CA 56.210 56.210 59.043 -2.833 RESID 66 (M): CB 29.680 29.680 32.603 -2.923 RESID 66 (M): H 8.328 8.328 8.507 -0.179 RESID 67 (Q): N 120.598 120.598 119.300 1.298 RESID 67 (Q): C 178.374 178.374 178.149 0.225 RESID 67 (Q): CA 58.420 58.420 59.205 -0.784 RESID 67 (Q): CB 26.882 26.882 28.835 -1.953 RESID 67 (Q): H 8.174 8.174 8.254 -0.080 RESID 68 (M): N 119.693 119.693 118.303 1.390 RESID 68 (M): C 179.669 179.669 179.067 0.602 RESID 68 (M): CA 58.406 58.406 57.798 0.608 RESID 68 (M): CB 31.717 31.717 32.104 -0.387 RESID 68 (M): H 7.557 7.557 7.735 -0.178 RESID 69 (L): N 123.248 123.248 119.991 3.257 RESID 69 (L): C 178.454 178.454 178.923 -0.469 RESID 69 (L): CA 58.521 58.521 58.026 0.495 RESID 69 (L): CB 40.712 40.712 41.172 -0.460 RESID 69 (L): H 8.287 8.287 8.480 -0.193 RESID 70 (K): N 119.528 119.528 120.420 -0.892 RESID 70 (K): C 178.891 178.891 178.704 0.187 RESID 70 (K): CA 59.369 59.369 60.358 -0.989 RESID 70 (K): CB 30.800 30.800 32.322 -1.522 RESID 70 (K): H 8.306 8.306 8.397 -0.091 RESID 71 (E): N 119.059 119.059 117.969 1.090 RESID 71 (E): C 179.464 179.464 179.340 0.124 RESID 71 (E): CA 59.103 59.103 59.397 -0.294 RESID 71 (E): CB 28.395 28.395 29.558 -1.163 RESID 71 (E): H 8.163 8.163 7.968 0.195 RESID 72 (T): N 117.976 117.976 117.129 0.847 RESID 72 (T): C 175.916 175.916 176.291 -0.375 RESID 72 (T): CA 66.907 66.907 67.008 -0.101 RESID 72 (T): CB 68.163 68.163 68.479 -0.316 RESID 72 (T): H 7.794 7.794 7.751 0.043 RESID 73 (I): N 122.293 122.293 121.516 0.777 RESID 73 (I): C 176.844 176.844 177.473 -0.629 RESID 73 (I): CA 65.347 65.347 64.988 0.359 RESID 73 (I): CB 37.020 37.020 37.920 -0.900 RESID 73 (I): H 8.260 8.260 8.531 -0.271 RESID 74 (N): N 116.956 116.956 117.731 -0.775 RESID 74 (N): C 178.642 178.642 177.514 1.128 RESID 74 (N): CA 55.588 55.588 56.540 -0.952 RESID 74 (N): CB 37.023 37.023 38.439 -1.416 RESID 74 (N): H 8.165 8.165 8.514 -0.349 RESID 75 (E): N 122.128 122.128 120.159 1.969 RESID 75 (E): C 179.549 179.549 178.901 0.648 RESID 75 (E): CA 58.896 58.896 59.184 -0.288 RESID 75 (E): CB 28.408 28.408 29.275 -0.867 RESID 75 (E): H 7.915 7.915 7.871 0.044 RESID 76 (E): N 120.857 120.857 119.296 1.561 RESID 76 (E): C 179.419 179.419 178.571 0.848 RESID 76 (E): CA 57.647 57.647 58.353 -0.706 RESID 76 (E): CB 26.078 26.078 28.375 -2.297 RESID 76 (E): H 8.090 8.090 8.132 -0.042 RESID 77 (A): N 124.318 124.318 121.293 3.025 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.437 54.437 54.860 -0.423 RESID 77 (A): CB 16.640 16.640 17.976 -1.336 RESID 77 (A): H 8.246 8.246 7.938 0.308 RESID 78 (A): N 119.667 119.667 120.469 -0.802 RESID 78 (A): C 181.374 181.374 179.235 2.139 RESID 78 (A): CA 54.261 54.261 55.043 -0.782 RESID 78 (A): CB 16.777 16.777 18.209 -1.432 RESID 78 (A): H 7.439 7.439 7.692 -0.253 RESID 79 (E): N 121.472 121.472 119.728 1.744 RESID 79 (E): C 178.435 178.435 178.285 0.150 RESID 79 (E): CA 58.099 58.099 58.850 -0.751 RESID 79 (E): CB 28.086 28.086 29.793 -1.707 RESID 79 (E): H 7.696 7.696 7.599 0.097 RESID 80 (W): N 121.572 121.572 121.937 -0.365 RESID 80 (W): C 179.617 179.617 178.076 1.541 RESID 80 (W): CA 61.361 61.361 60.602 0.759 RESID 80 (W): CB 28.839 28.839 29.594 -0.755 RESID 80 (W): H 8.413 8.413 8.682 -0.269 RESID 81 (D): N 120.002 120.002 119.043 0.959 RESID 81 (D): C 178.558 178.558 178.407 0.151 RESID 81 (D): CA 57.136 57.136 56.877 0.259 RESID 81 (D): CB 38.951 38.951 40.437 -1.486 RESID 81 (D): H 8.161 8.161 8.123 0.038 RESID 82 (R): N 121.010 121.010 118.464 2.546 RESID 82 (R): C 178.218 178.218 178.508 -0.290 RESID 82 (R): CA 58.773 58.773 58.610 0.163 RESID 82 (R): CB 29.605 29.605 30.276 -0.671 RESID 82 (R): H 7.766 7.766 7.402 0.364 RESID 83 (L): N 117.107 117.107 117.368 -0.261 RESID 83 (L): C 176.303 176.303 176.802 -0.499 RESID 83 (L): CA 54.728 54.728 56.489 -1.761 RESID 83 (L): CB 41.570 41.570 42.510 -0.940 RESID 83 (L): H 7.525 7.525 7.753 -0.228 RESID 84 (H): N 117.358 117.358 115.494 1.864 RESID 84 (H): CA 52.667 52.667 52.658 0.009 RESID 84 (H): CB 26.492 26.492 28.648 -2.156 RESID 84 (H): H 7.603 7.603 7.849 -0.246 RESID 85 (P): C 177.121 177.121 176.652 0.469 RESID 85 (P): CA 62.693 62.693 62.497 0.196 RESID 85 (P): CB 30.970 30.970 32.289 -1.319 RESID 86 (V): N 121.059 121.059 123.266 -2.207 RESID 86 (V): C 176.303 176.303 175.539 0.764 RESID 86 (V): CA 61.702 61.702 63.209 -1.507 RESID 86 (V): CB 31.957 31.957 32.281 -0.324 RESID 86 (V): H 8.126 8.126 8.282 -0.156 RESID 87 (H): N 125.415 125.415 125.765 -0.350 RESID 87 (H): CA 55.425 55.425 55.152 0.273 RESID 87 (H): CB 29.192 29.192 30.634 -1.442 RESID 87 (H): H 8.746 8.746 8.533 0.213 RESID 88 (A): N 127.648 127.648 128.482 -0.834 RESID 88 (A): C 177.480 177.480 177.879 -0.399 RESID 88 (A): CA 51.855 51.855 52.571 -0.716 RESID 88 (A): CB 18.400 18.400 19.515 -1.115 RESID 88 (A): H 8.377 8.377 8.472 -0.095 RESID 89 (G): N 109.302 109.302 108.683 0.619 RESID 89 (G): C 171.236 171.236 173.002 -1.766 RESID 89 (G): CA 43.948 43.948 44.300 -0.352 RESID 89 (G): H 7.929 7.929 8.158 -0.229 RESID 90 (P): C 176.953 176.953 175.984 0.969 RESID 90 (P): CA 62.511 62.511 62.417 0.094 RESID 90 (P): CB 31.228 31.228 32.309 -1.081 RESID 91 (I): N 122.181 122.181 122.103 0.078 RESID 91 (I): C 175.776 175.776 176.127 -0.351 RESID 91 (I): CA 59.711 59.711 59.771 -0.060 RESID 91 (I): CB 37.679 37.679 37.866 -0.187 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.610 0.136 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.927 -0.873 RESID 92 (A): CB 17.059 17.059 18.506 -1.447 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.183 0.982 RESID 93 (P): CA 63.580 63.580 64.456 -0.875 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.696 8.579 RESID 94 (G): C 174.269 174.269 173.938 0.331 RESID 94 (G): CA 44.895 44.895 44.940 -0.045 RESID 94 (G): H 8.610 8.610 8.133 0.477 RESID 95 (Q): N 120.052 120.052 118.548 1.504 RESID 95 (Q): C 175.195 175.195 175.129 0.066 RESID 95 (Q): CA 54.175 54.175 54.359 -0.184 RESID 95 (Q): CB 28.925 28.925 31.502 -2.577 RESID 95 (Q): H 7.785 7.785 7.891 -0.106 RESID 96 (M): N 121.572 121.572 120.304 1.268 RESID 96 (M): C 176.072 176.072 175.384 0.688 RESID 96 (M): CA 54.297 54.297 54.054 0.243 RESID 96 (M): CB 33.491 33.491 34.834 -1.343 RESID 96 (M): H 8.414 8.414 8.405 0.009 RESID 97 (R): N 123.907 123.907 125.807 -1.900 RESID 97 (R): C 174.875 174.875 175.631 -0.756 RESID 97 (R): CA 54.851 54.851 56.343 -1.492 RESID 97 (R): CB 29.102 29.102 30.694 -1.591 RESID 97 (R): H 8.664 8.664 8.469 0.195 RESID 98 (E): N 123.482 123.482 123.824 -0.342 RESID 98 (E): C 174.698 174.698 175.812 -1.114 RESID 98 (E): CA 53.830 53.830 55.233 -1.403 RESID 98 (E): CB 28.870 28.870 29.826 -0.956 RESID 98 (E): H 8.642 8.642 8.841 -0.199 RESID 99 (P): C 177.311 177.311 176.143 1.168 RESID 99 (P): CA 62.255 62.255 61.965 0.290 RESID 100 (R): N 122.208 122.208 121.327 0.881 RESID 100 (R): C 178.541 178.541 178.297 0.244 RESID 100 (R): CA 52.801 52.801 54.936 -2.135 RESID 100 (R): CB 29.642 29.642 32.661 -3.019 RESID 100 (R): H 9.697 9.697 8.623 1.074 RESID 101 (G): N 117.170 117.170 108.747 8.423 RESID 101 (G): C 176.082 176.082 176.028 0.054 RESID 101 (G): CA 48.020 48.020 47.507 0.513 RESID 101 (G): H 11.573 11.573 9.302 2.271 RESID 102 (S): N 115.094 115.094 115.578 -0.484 RESID 102 (S): C 176.937 176.937 175.906 1.031 RESID 102 (S): CA 60.434 60.434 61.259 -0.825 RESID 102 (S): CB 61.273 61.273 62.201 -0.928 RESID 102 (S): H 9.196 9.196 8.419 0.777 RESID 103 (D): N 123.328 123.328 123.744 -0.416 RESID 103 (D): C 179.792 179.792 178.098 1.694 RESID 103 (D): CA 56.436 56.436 57.096 -0.660 RESID 103 (D): CB 40.620 40.620 40.375 0.245 RESID 103 (D): H 7.310 7.310 7.335 -0.025 RESID 104 (I): N 126.102 126.102 119.011 7.091 RESID 104 (I): C 172.720 172.720 176.506 -3.786 RESID 104 (I): CA 65.307 65.307 63.994 1.313 RESID 104 (I): CB 35.733 35.733 37.414 -1.681 RESID 104 (I): H 7.372 7.372 7.424 -0.052 RESID 105 (A): N 112.554 112.554 118.236 -5.682 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.627 -1.526 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.537 -0.633 RESID 106 (G): N 102.538 102.538 106.746 -4.208 RESID 106 (G): C 173.806 173.806 175.457 -1.651 RESID 106 (G): CA 44.927 44.927 45.834 -0.907 RESID 106 (G): H 6.898 6.898 7.337 -0.439 RESID 107 (T): N 113.544 113.544 115.408 -1.864 RESID 107 (T): C 177.016 177.016 175.825 1.191 RESID 107 (T): CA 63.516 63.516 65.190 -1.674 RESID 107 (T): CB 68.163 68.163 68.883 -0.720 RESID 107 (T): H 8.163 8.163 7.833 0.330 RESID 108 (T): N 106.573 106.573 111.859 -5.286 RESID 108 (T): C 173.268 173.268 174.099 -0.831 RESID 108 (T): CA 60.605 60.605 61.598 -0.993 RESID 108 (T): CB 68.841 68.841 69.847 -1.006 RESID 108 (T): H 7.075 7.075 7.622 -0.547 RESID 109 (S): N 112.536 112.536 117.084 -4.548 RESID 109 (S): C 174.094 174.094 173.488 0.606 RESID 109 (S): CA 53.701 53.701 56.733 -3.032 RESID 109 (S): CB 65.895 65.895 65.053 0.842 RESID 109 (S): H 7.060 7.060 7.799 -0.739 RESID 110 (T): N 113.004 113.004 114.691 -1.687 RESID 110 (T): C 175.876 175.876 175.547 0.329 RESID 110 (T): CA 59.162 59.162 60.597 -1.435 RESID 110 (T): CB 70.769 70.769 70.207 0.562 RESID 110 (T): H 8.787 8.787 8.323 0.464 RESID 111 (L): N 122.967 122.967 123.037 -0.070 RESID 111 (L): C 178.174 178.174 178.184 -0.010 RESID 111 (L): CA 56.860 56.860 58.015 -1.155 RESID 111 (L): CB 39.984 39.984 41.195 -1.211 RESID 111 (L): H 8.741 8.741 8.513 0.228 RESID 112 (Q): N 116.024 116.024 116.658 -0.634 RESID 112 (Q): C 179.694 179.694 178.788 0.906 RESID 112 (Q): CA 59.104 59.104 59.177 -0.073 RESID 112 (Q): CB 26.831 26.831 27.745 -0.914 RESID 112 (Q): H 8.081 8.081 8.710 -0.629 RESID 113 (E): N 121.141 121.141 119.680 1.461 RESID 113 (E): C 177.759 177.759 179.042 -1.283 RESID 113 (E): CA 58.358 58.358 59.296 -0.938 RESID 113 (E): CB 28.283 28.283 29.076 -0.793 RESID 113 (E): H 7.593 7.593 7.667 -0.074 RESID 114 (Q): N 118.198 118.198 119.376 -1.178 RESID 114 (Q): C 178.242 178.242 178.655 -0.413 RESID 114 (Q): CA 59.583 59.583 59.453 0.130 RESID 114 (Q): CB 26.944 26.944 28.951 -2.007 RESID 114 (Q): H 7.933 7.933 8.173 -0.240 RESID 115 (I): N 118.448 118.448 120.045 -1.597 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.155 65.155 64.965 0.190 RESID 115 (I): CB 37.279 37.279 37.737 -0.458 RESID 115 (I): H 8.568 8.568 8.651 -0.083 RESID 116 (G): N 111.302 111.302 108.226 3.076 RESID 116 (G): C 176.050 176.050 175.594 0.456 RESID 116 (G): CA 46.771 46.771 46.823 -0.052 RESID 116 (G): H 8.091 8.091 8.124 -0.033 RESID 117 (W): N 121.876 121.876 121.048 0.828 RESID 117 (W): C 178.942 178.942 178.206 0.736 RESID 117 (W): CA 61.621 61.621 58.723 2.898 RESID 117 (W): CB 26.857 26.857 29.503 -2.646 RESID 117 (W): H 8.199 8.199 7.823 0.376 RESID 118 (M): N 116.528 116.528 118.054 -1.526 RESID 118 (M): C 177.384 177.384 177.452 -0.068 RESID 118 (M): CA 59.275 59.275 57.737 1.538 RESID 118 (M): CB 33.959 33.959 32.386 1.573 RESID 118 (M): H 8.442 8.442 8.294 0.148 RESID 119 (T): N 105.036 105.036 113.258 -8.222 RESID 119 (T): C 173.698 173.698 174.633 -0.935 RESID 119 (T): CA 60.667 60.667 61.241 -0.574 RESID 119 (T): CB 69.513 69.513 69.204 0.309 RESID 119 (T): H 7.840 7.840 7.847 -0.007 RESID 120 (H): N 123.828 123.828 121.544 2.284 RESID 120 (H): CA 56.865 56.865 56.959 -0.094 RESID 120 (H): CB 28.064 28.064 31.043 -2.979 RESID 120 (H): H 7.160 7.160 7.753 -0.593 RESID 121 (N): N 119.862 119.862 120.528 -0.666 RESID 121 (N): C 172.676 172.676 173.949 -1.273 RESID 121 (N): CA 48.832 48.832 51.246 -2.414 RESID 121 (N): CB 39.097 39.097 38.461 0.637 RESID 121 (N): H 7.310 7.310 7.733 -0.423 RESID 123 (P): C 177.534 177.534 176.316 1.218 RESID 123 (P): CA 63.741 63.741 63.264 0.477 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.234 0.691 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.176 0.554 RESID 124 (I): CB 37.233 37.233 38.374 -1.141 RESID 124 (I): H 8.174 8.174 8.567 -0.393 RESID 125 (P): C 176.868 176.868 177.384 -0.516 RESID 125 (P): CA 62.385 62.385 62.023 0.362 RESID 125 (P): CB 27.782 27.782 29.779 -1.996 RESID 126 (V): N 116.272 116.272 118.842 -2.570 RESID 126 (V): C 176.584 176.584 177.227 -0.643 RESID 126 (V): CA 65.369 65.369 65.792 -0.423 RESID 126 (V): CB 29.835 29.835 30.753 -0.918 RESID 126 (V): H 8.968 8.968 8.029 0.939 RESID 127 (G): N 106.453 106.453 108.358 -1.905 RESID 127 (G): C 174.703 174.703 175.790 -1.087 RESID 127 (G): CA 46.759 46.759 47.279 -0.520 RESID 127 (G): H 7.649 7.649 8.564 -0.915 RESID 128 (E): N 121.659 121.659 121.884 -0.225 RESID 128 (E): C 179.564 179.564 178.798 0.766 RESID 128 (E): CA 57.803 57.803 59.181 -1.379 RESID 128 (E): CB 28.427 28.427 29.409 -0.982 RESID 128 (E): H 7.491 7.491 7.470 0.021 RESID 129 (I): N 121.519 121.519 119.961 1.558 RESID 129 (I): C 176.160 176.160 177.530 -1.370 RESID 129 (I): CA 64.796 64.796 63.292 1.504 RESID 129 (I): CB 37.048 37.048 36.480 0.568 RESID 129 (I): H 7.994 7.994 8.053 -0.059 RESID 130 (Y): N 117.160 117.160 120.099 -2.939 RESID 130 (Y): C 178.253 178.253 177.346 0.907 RESID 130 (Y): CA 55.169 55.169 60.272 -5.103 RESID 130 (Y): CB 35.832 35.832 37.786 -1.954 RESID 130 (Y): H 7.161 7.161 7.705 -0.544 RESID 131 (K): N 116.788 116.788 119.292 -2.504 RESID 131 (K): C 177.725 177.725 178.916 -1.191 RESID 131 (K): CA 59.987 59.987 59.727 0.259 RESID 131 (K): CB 31.065 31.065 32.116 -1.051 RESID 131 (K): H 7.892 7.892 7.787 0.105 RESID 132 (R): N 118.026 118.026 118.964 -0.938 RESID 132 (R): C 179.174 179.174 178.963 0.211 RESID 132 (R): CA 59.443 59.443 59.591 -0.148 RESID 132 (R): CB 28.352 28.352 29.812 -1.460 RESID 132 (R): H 7.443 7.443 7.823 -0.380 RESID 133 (W): N 122.221 122.221 119.445 2.776 RESID 133 (W): C 178.412 178.412 178.958 -0.546 RESID 133 (W): CA 57.964 57.964 59.013 -1.049 RESID 133 (W): CB 28.473 28.473 28.334 0.139 RESID 133 (W): H 7.838 7.838 7.597 0.241 RESID 134 (I): N 119.651 119.651 120.005 -0.354 RESID 134 (I): C 178.206 178.206 178.276 -0.070 RESID 134 (I): CA 64.967 64.967 65.796 -0.829 RESID 134 (I): CB 36.899 36.899 37.468 -0.569 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.210 1.353 RESID 135 (I): C 178.458 178.458 178.067 0.391 RESID 135 (I): CA 65.746 65.746 65.531 0.214 RESID 135 (I): CB 36.587 36.587 37.649 -1.062 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.274 2.636 RESID 136 (L): C 180.667 180.667 179.264 1.403 RESID 136 (L): CA 58.362 58.362 58.770 -0.408 RESID 136 (L): CB 40.278 40.278 41.127 -0.849 RESID 136 (L): H 8.195 8.195 8.261 -0.066 RESID 137 (G): N 108.300 108.300 107.307 0.993 RESID 137 (G): C 175.559 175.559 176.272 -0.713 RESID 137 (G): CA 47.114 47.114 47.091 0.023 RESID 137 (G): H 8.104 8.104 8.083 0.021 RESID 138 (L): N 123.101 123.101 123.372 -0.271 RESID 138 (L): C 178.850 178.850 178.444 0.406 RESID 138 (L): CA 57.568 57.568 57.018 0.550 RESID 138 (L): CB 40.986 40.986 40.937 0.049 RESID 138 (L): H 9.333 9.333 8.277 1.056 RESID 139 (N): N 117.852 117.852 117.978 -0.126 RESID 139 (N): C 177.742 177.742 177.630 0.112 RESID 139 (N): CA 56.533 56.533 56.439 0.094 RESID 139 (N): CB 38.540 38.540 38.180 0.360 RESID 139 (N): H 8.600 8.600 8.322 0.278 RESID 140 (K): N 119.693 119.693 120.540 -0.847 RESID 140 (K): C 178.941 178.941 179.102 -0.161 RESID 140 (K): CA 59.532 59.532 59.391 0.141 RESID 140 (K): CB 31.590 31.590 32.373 -0.783 RESID 140 (K): H 7.498 7.498 7.536 -0.038 RESID 141 (I): N 120.496 120.496 119.673 0.823 RESID 141 (I): C 178.242 178.242 177.766 0.476 RESID 141 (I): CA 64.715 64.715 65.253 -0.538 RESID 141 (I): CB 37.361 37.361 38.049 -0.688 RESID 141 (I): H 7.830 7.830 7.870 -0.040 RESID 142 (V): N 118.907 118.907 118.970 -0.063 RESID 142 (V): C 178.837 178.837 177.616 1.221 RESID 142 (V): CA 65.073 65.073 65.495 -0.422 RESID 142 (V): CB 30.815 30.815 31.465 -0.650 RESID 142 (V): H 8.405 8.405 8.219 0.186 RESID 143 (R): N 118.053 118.053 119.242 -1.189 RESID 143 (R): C 177.905 177.905 178.186 -0.281 RESID 143 (R): CA 57.985 57.985 58.169 -0.184 RESID 143 (R): CB 29.022 29.022 29.908 -0.886 RESID 143 (R): H 7.497 7.497 8.099 -0.602 RESID 144 (M): N 117.938 117.938 117.104 0.834 RESID 144 (M): C 177.038 177.038 176.987 0.051 RESID 144 (M): CA 57.002 57.002 56.451 0.551 RESID 144 (M): CB 31.937 31.937 33.355 -1.418 RESID 144 (M): H 7.794 7.794 7.804 -0.011 RESID 145 (Y): N 117.996 117.996 115.945 2.051 RESID 145 (Y): C 175.823 175.823 173.962 1.861 RESID 145 (Y): CA 58.392 58.392 60.300 -1.908 RESID 145 (Y): CB 38.055 38.055 37.430 0.625 RESID 145 (Y): H 7.957 7.957 8.269 -0.312 RESID 146 (S): N 117.703 117.703 116.767 0.936 RESID 146 (S): CA 55.843 55.843 57.129 -1.286 RESID 146 (S): CB 62.819 62.819 65.146 -2.327 RESID 146 (S): H 7.816 7.816 8.316 -0.500 RESID 147 (P): C 177.307 177.307 175.627 1.680 RESID 147 (P): CA 62.982 62.982 62.624 0.358 RESID 147 (P): CB 31.105 31.105 32.580 -1.475 RESID 148 (T): N 114.189 114.189 110.095 4.094 RESID 148 (T): C 174.384 174.384 173.346 1.038 RESID 148 (T): CA 61.754 61.754 60.669 1.085 RESID 148 (T): CB 69.126 69.126 70.160 -1.034 RESID 148 (T): H 8.243 8.243 8.102 0.141 RESID 149 (S): N 118.039 118.039 115.939 2.100 RESID 149 (S): C 176.049 176.049 173.466 2.583 RESID 149 (S): CA 57.084 57.084 57.648 -0.564 RESID 149 (S): CB 63.773 63.773 64.472 -0.699 RESID 149 (S): H 8.209 8.209 8.360 -0.151 RESID 150 (I): N 123.218 123.218 116.370 6.848 RESID 150 (I): C 175.838 175.838 176.695 -0.857 RESID 150 (I): CA 61.409 61.409 61.753 -0.344 RESID 150 (I): CB 37.304 37.304 37.877 -0.573 RESID 150 (I): H 8.462 8.462 8.383 0.079 RESID 151 (L): N 120.025 120.025 122.339 -2.314 RESID 151 (L): C 177.716 177.716 177.547 0.169 RESID 151 (L): CA 56.064 56.064 56.846 -0.782 RESID 151 (L): CB 40.557 40.557 41.769 -1.212 RESID 151 (L): H 7.571 7.571 7.771 -0.200 RESID 152 (D): N 116.908 116.908 116.210 0.698 RESID 152 (D): C 175.895 175.895 175.835 0.060 RESID 152 (D): CA 53.746 53.746 53.556 0.190 RESID 152 (D): CB 41.286 41.286 41.588 -0.302 RESID 152 (D): H 7.630 7.630 8.208 -0.578 RESID 153 (I): N 122.319 122.319 123.314 -0.995 RESID 153 (I): C 173.853 173.853 174.867 -1.014 RESID 153 (I): CA 59.638 59.638 61.141 -1.503 RESID 153 (I): CB 34.747 34.747 36.485 -1.738 RESID 153 (I): H 7.403 7.403 7.307 0.096 RESID 154 (R): N 124.387 124.387 127.017 -2.630 RESID 154 (R): C 175.827 175.827 175.104 0.723 RESID 154 (R): CA 53.765 53.765 53.887 -0.122 RESID 154 (R): CB 31.680 31.680 32.793 -1.113 RESID 154 (R): H 8.139 8.139 7.873 0.266 RESID 155 (Q): N 127.249 127.249 125.769 1.480 RESID 155 (Q): C 177.138 177.138 176.222 0.916 RESID 155 (Q): CA 55.402 55.402 56.228 -0.826 RESID 155 (Q): CB 26.369 26.369 29.044 -2.675 RESID 155 (Q): H 7.672 7.672 7.684 -0.012 RESID 156 (G): N 116.938 116.938 113.568 3.370 RESID 156 (G): C 173.487 173.487 174.889 -1.402 RESID 156 (G): CA 44.636 44.636 43.371 1.265 RESID 156 (G): H 9.758 9.758 8.888 0.870 RESID 157 (P): C 177.032 177.032 177.491 -0.459 RESID 157 (P): CA 65.230 65.230 64.695 0.535 RESID 157 (P): CB 29.734 29.734 32.173 -2.439 RESID 158 (K): N 115.461 115.461 117.025 -1.564 RESID 158 (K): C 175.647 175.647 175.824 -0.177 RESID 158 (K): CA 53.583 53.583 55.267 -1.685 RESID 158 (K): CB 31.253 31.253 33.152 -1.899 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 121.529 4.566 RESID 159 (E): C 174.613 174.613 174.873 -0.260 RESID 159 (E): CA 53.043 53.043 53.695 -0.652 RESID 159 (E): CB 30.960 30.960 30.322 0.638 RESID 159 (E): H 6.953 6.953 7.576 -0.623 RESID 160 (P): C 177.565 177.565 176.974 0.591 RESID 160 (P): CA 62.981 62.981 63.212 -0.231 RESID 160 (P): CB 31.564 31.564 32.141 -0.577 RESID 161 (F): N 128.287 128.287 124.515 3.772 RESID 161 (F): C 176.802 176.802 177.115 -0.313 RESID 161 (F): CA 62.535 62.535 61.797 0.737 RESID 161 (F): CB 38.448 38.448 39.808 -1.360 RESID 161 (F): H 9.394 9.394 9.113 0.281 RESID 162 (R): N 116.012 116.012 117.281 -1.269 RESID 162 (R): C 177.306 177.306 177.294 0.012 RESID 162 (R): CA 59.309 59.309 59.064 0.245 RESID 162 (R): CB 28.973 28.973 29.018 -0.045 RESID 162 (R): H 8.971 8.971 8.314 0.657 RESID 163 (D): N 119.311 119.311 120.595 -1.284 RESID 163 (D): C 178.200 178.200 177.584 0.616 RESID 163 (D): CA 56.674 56.674 56.646 0.028 RESID 163 (D): CB 39.404 39.404 40.866 -1.462 RESID 163 (D): H 6.904 6.904 7.752 -0.848 RESID 164 (Y): N 124.751 124.751 121.819 2.932 RESID 164 (Y): C 175.827 175.827 177.619 -1.792 RESID 164 (Y): CA 59.022 59.022 60.888 -1.866 RESID 164 (Y): CB 37.334 37.334 38.222 -0.888 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.969 1.482 RESID 165 (V): C 177.809 177.809 177.876 -0.067 RESID 165 (V): CA 65.890 65.890 66.820 -0.930 RESID 165 (V): CB 30.516 30.516 31.061 -0.545 RESID 165 (V): H 8.199 8.199 8.018 0.181 RESID 166 (D): N 117.911 117.911 119.645 -1.734 RESID 166 (D): C 178.810 178.810 178.751 0.059 RESID 166 (D): CA 57.211 57.211 57.414 -0.203 RESID 166 (D): CB 40.419 40.419 40.115 0.304 RESID 166 (D): H 7.436 7.436 7.791 -0.355 RESID 167 (R): N 119.417 119.417 120.278 -0.861 RESID 167 (R): C 178.956 178.956 178.320 0.636 RESID 167 (R): CA 59.500 59.500 58.833 0.667 RESID 167 (R): CB 29.748 29.748 29.872 -0.124 RESID 167 (R): H 7.846 7.846 7.977 -0.131 RESID 168 (F): N 124.802 124.802 120.686 4.116 RESID 168 (F): C 177.173 177.173 177.160 0.013 RESID 168 (F): CA 61.738 61.738 62.132 -0.394 RESID 168 (F): CB 38.397 38.397 38.803 -0.406 RESID 168 (F): H 8.937 8.937 8.536 0.401 RESID 169 (Y): N 116.773 116.773 120.116 -3.343 RESID 169 (Y): C 178.933 178.933 177.486 1.447 RESID 169 (Y): CA 62.795 62.795 62.081 0.714 RESID 169 (Y): CB 36.463 36.463 38.506 -2.043 RESID 169 (Y): H 8.588 8.588 8.812 -0.224 RESID 170 (K): N 121.137 121.137 119.532 1.605 RESID 170 (K): C 179.460 179.460 179.036 0.424 RESID 170 (K): CA 59.469 59.469 59.969 -0.500 RESID 170 (K): CB 31.416 31.416 32.325 -0.909 RESID 170 (K): H 8.188 8.188 8.398 -0.209 RESID 171 (T): N 117.164 117.164 116.788 0.376 RESID 171 (T): C 175.757 175.757 176.390 -0.633 RESID 171 (T): CA 65.985 65.985 65.959 0.026 RESID 171 (T): CB 67.866 67.866 68.824 -0.958 RESID 171 (T): H 7.593 7.593 7.877 -0.284 RESID 172 (L): N 122.652 122.652 121.877 0.775 RESID 172 (L): C 178.272 178.272 178.149 0.123 RESID 172 (L): CA 57.093 57.093 57.739 -0.646 RESID 172 (L): CB 41.061 41.061 41.569 -0.508 RESID 172 (L): H 7.822 7.822 8.007 -0.185 RESID 173 (R): N 116.836 116.836 119.014 -2.178 RESID 173 (R): C 177.861 177.861 177.912 -0.051 RESID 173 (R): CA 57.454 57.454 57.883 -0.429 RESID 173 (R): CB 28.836 28.836 29.456 -0.620 RESID 173 (R): H 7.868 7.868 7.926 -0.058 RESID 174 (A): N 122.072 122.072 120.197 1.875 RESID 174 (A): C 178.754 178.754 177.287 1.467 RESID 174 (A): CA 53.140 53.140 52.208 0.932 RESID 174 (A): CB 17.696 17.696 18.960 -1.264 RESID 174 (A): H 7.502 7.502 7.353 0.149 RESID 175 (E): N 118.608 118.608 119.561 -0.953 RESID 175 (E): CA 56.862 56.862 55.545 1.317 RESID 175 (E): CB 29.061 29.061 30.536 -1.475 RESID 175 (E): H 7.891 7.891 7.354 0.537 RESID 176 (Q): C 176.010 176.010 174.608 1.402 RESID 176 (Q): CA 55.871 55.871 55.048 0.823 RESID 176 (Q): CB 27.612 27.612 27.031 0.581 RESID 177 (A): N 123.211 123.211 126.031 -2.820 RESID 177 (A): C 177.935 177.935 175.978 1.957 RESID 177 (A): CA 52.492 52.492 51.096 1.396 RESID 177 (A): CB 18.267 18.267 20.945 -2.678 RESID 177 (A): H 7.910 7.910 7.893 0.017 RESID 178 (S): N 114.405 114.405 114.709 -0.304 RESID 178 (S): C 174.829 174.829 176.163 -1.334 RESID 178 (S): CA 57.818 57.818 57.588 0.230 RESID 178 (S): CB 63.324 63.324 64.066 -0.742 RESID 178 (S): H 8.050 8.050 8.168 -0.118 RESID 179 (Q): N 121.601 121.601 122.903 -1.302 RESID 179 (Q): CA 56.477 56.477 58.636 -2.159 RESID 179 (Q): CB 28.612 28.612 28.523 0.090 RESID 179 (Q): H 8.387 8.387 8.840 -0.453 RESID 182 (K): C 177.038 177.038 178.875 -1.837 RESID 183 (N): N 119.440 119.440 119.026 0.414 RESID 183 (N): C 175.535 175.535 177.402 -1.867 RESID 183 (N): CA 53.510 53.510 56.708 -3.197 RESID 183 (N): CB 38.063 38.063 38.245 -0.182 RESID 183 (N): H 8.361 8.361 8.368 -0.007 RESID 184 (A): N 123.874 123.874 122.582 1.292 RESID 184 (A): C 178.395 178.395 179.261 -0.866 RESID 184 (A): CA 53.252 53.252 54.849 -1.597 RESID 184 (A): CB 18.013 18.013 18.324 -0.311 RESID 184 (A): H 8.113 8.113 7.677 0.436 RESID 185 (A): N 122.374 122.374 121.331 1.043 RESID 185 (A): C 179.011 179.011 179.414 -0.403 RESID 185 (A): CA 52.991 52.991 55.402 -2.411 RESID 185 (A): CB 17.509 17.509 18.425 -0.916 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 113.438 1.430 RESID 186 (T): C 175.524 175.524 176.349 -0.825 RESID 186 (T): CA 64.805 64.805 67.049 -2.244 RESID 186 (T): CB 68.599 68.599 69.036 -0.437 RESID 186 (T): H 8.065 8.065 8.011 0.054 RESID 187 (E): N 120.429 120.429 118.279 2.150 RESID 187 (E): C 177.966 177.966 177.585 0.381 RESID 187 (E): CA 59.121 59.121 58.724 0.397 RESID 187 (E): CB 28.388 28.388 29.896 -1.508 RESID 187 (E): H 8.501 8.501 8.239 0.262 RESID 188 (T): N 113.138 113.138 113.053 0.085 RESID 188 (T): C 176.432 176.432 175.626 0.806 RESID 188 (T): CA 64.518 64.518 63.425 1.093 RESID 188 (T): CB 68.412 68.412 70.349 -1.937 RESID 188 (T): H 7.655 7.655 8.070 -0.415 RESID 189 (L): N 123.675 123.675 124.656 -0.981 RESID 189 (L): C 177.464 177.464 179.056 -1.592 RESID 189 (L): CA 57.020 57.020 58.151 -1.131 RESID 189 (L): CB 41.061 41.061 41.191 -0.131 RESID 189 (L): H 7.774 7.774 8.004 -0.230 RESID 190 (L): N 119.986 119.986 120.830 -0.844 RESID 190 (L): C 180.380 180.380 178.006 2.374 RESID 190 (L): CA 57.020 57.020 57.762 -0.742 RESID 190 (L): CB 40.622 40.622 41.191 -0.569 RESID 190 (L): H 7.555 7.555 7.710 -0.155 RESID 191 (V): N 117.204 117.204 115.523 1.681 RESID 191 (V): C 177.419 177.419 178.707 -1.288 RESID 191 (V): CA 65.633 65.633 65.951 -0.317 RESID 191 (V): CB 30.956 30.956 31.730 -0.774 RESID 191 (V): H 7.362 7.362 7.439 -0.077 RESID 192 (Q): N 117.410 117.410 119.646 -2.236 RESID 192 (Q): C 177.688 177.688 177.130 0.558 RESID 192 (Q): CA 58.390 58.390 59.034 -0.644 RESID 192 (Q): CB 27.993 27.993 28.929 -0.936 RESID 192 (Q): H 7.833 7.833 8.428 -0.595 RESID 193 (N): N 115.828 115.828 115.117 0.711 RESID 193 (N): C 174.885 174.885 173.954 0.931 RESID 193 (N): CA 52.412 52.412 52.958 -0.546 RESID 193 (N): CB 37.762 37.762 39.307 -1.545 RESID 193 (N): H 7.754 7.754 8.363 -0.609 RESID 194 (A): N 124.973 124.973 122.715 2.258 RESID 194 (A): C 175.707 175.707 176.120 -0.413 RESID 194 (A): CA 51.299 51.299 51.984 -0.685 RESID 194 (A): CB 17.899 17.899 19.642 -1.743 RESID 194 (A): H 7.223 7.223 7.520 -0.297 RESID 195 (N): N 119.681 119.681 117.736 1.945 RESID 195 (N): C 172.979 172.979 175.295 -2.316 RESID 195 (N): CA 50.977 50.977 51.706 -0.730 RESID 195 (N): CB 34.826 34.826 37.248 -2.422 RESID 195 (N): H 8.998 8.998 8.253 0.745 RESID 196 (P): C 178.957 178.957 178.132 0.825 RESID 196 (P): CA 66.313 66.313 66.261 0.052 RESID 196 (P): CB 31.188 31.188 31.775 -0.587 RESID 197 (D): N 115.972 115.972 116.906 -0.934 RESID 197 (D): C 179.114 179.114 178.625 0.489 RESID 197 (D): CA 56.882 56.882 56.575 0.307 RESID 197 (D): CB 40.323 40.323 40.368 -0.045 RESID 197 (D): H 7.626 7.626 8.618 -0.992 RESID 198 (C): N 116.920 116.920 119.859 -2.939 RESID 198 (C): C 176.548 176.548 176.083 0.465 RESID 198 (C): CA 63.112 63.112 61.736 1.376 RESID 198 (C): CB 27.065 27.065 28.294 -1.230 RESID 198 (C): H 8.484 8.484 9.142 -0.658 RESID 199 (K): N 122.047 122.047 120.841 1.206 RESID 199 (K): C 178.115 178.115 178.453 -0.338 RESID 199 (K): CA 60.964 60.964 60.072 0.892 RESID 199 (K): CB 31.374 31.374 32.309 -0.935 RESID 199 (K): H 9.403 9.403 8.546 0.857 RESID 200 (T): N 113.368 113.368 112.717 0.651 RESID 200 (T): C 176.421 176.421 176.547 -0.126 RESID 200 (T): CA 66.219 66.219 65.773 0.446 RESID 200 (T): CB 68.305 68.305 68.421 -0.116 RESID 200 (T): H 7.513 7.513 7.704 -0.191 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.306 0.116 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.831 -0.589 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.381 -1.209 RESID 202 (L): C 180.658 180.658 178.946 1.712 RESID 202 (L): CA 57.088 57.088 57.712 -0.624 RESID 202 (L): CB 40.987 40.987 41.434 -0.447 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.578 0.786 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.950 0.347 RESID 203 (K): CB 30.704 30.704 32.544 -1.840 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.306 -0.797 RESID 204 (A): C 178.811 178.811 177.568 1.243 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.328 -1.835 RESID 204 (A): H 7.076 7.076 7.397 -0.321 RESID 205 (L): N 118.566 118.566 120.923 -2.357 RESID 205 (L): C 178.468 178.468 177.597 0.871 RESID 205 (L): CA 55.890 55.890 54.791 1.099 RESID 205 (L): CB 41.396 41.396 43.096 -1.700 RESID 205 (L): H 7.325 7.325 7.195 0.130 RESID 206 (G): N 104.977 104.977 107.969 -2.992 RESID 206 (G): C 171.732 171.732 174.770 -3.038 RESID 206 (G): CA 43.912 43.912 44.471 -0.559 RESID 206 (G): H 7.392 7.392 8.371 -0.979 RESID 207 (P): C 178.103 178.103 177.605 0.498 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.997 2.993 RESID 208 (G): C 174.548 174.548 173.575 0.973 RESID 208 (G): CA 44.911 44.911 44.447 0.465 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 125.654 -1.983 RESID 209 (A): C 177.737 177.737 177.524 0.213 RESID 209 (A): CA 52.003 52.003 52.326 -0.323 RESID 209 (A): CB 18.649 18.649 19.491 -0.842 RESID 209 (A): H 7.060 7.060 7.808 -0.748 RESID 210 (T): N 113.573 113.573 114.243 -0.670 RESID 210 (T): C 175.876 175.876 175.949 -0.073 RESID 210 (T): CA 59.969 59.969 60.910 -0.940 RESID 210 (T): CB 70.921 70.921 70.668 0.253 RESID 210 (T): H 8.509 8.509 7.838 0.671 RESID 211 (L): N 122.818 122.818 124.059 -1.241 RESID 211 (L): C 179.156 179.156 178.558 0.598 RESID 211 (L): CA 57.717 57.717 58.519 -0.802 RESID 211 (L): CB 40.094 40.094 41.932 -1.838 RESID 211 (L): H 8.808 8.808 8.758 0.050 RESID 212 (E): N 117.954 117.954 118.800 -0.846 RESID 212 (E): C 179.562 179.562 178.733 0.829 RESID 212 (E): CA 59.912 59.912 59.844 0.067 RESID 212 (E): CB 28.175 28.175 29.324 -1.149 RESID 212 (E): H 8.486 8.486 8.828 -0.342 RESID 213 (E): N 120.923 120.923 119.275 1.648 RESID 213 (E): C 180.145 180.145 179.130 1.015 RESID 213 (E): CA 59.008 59.008 59.288 -0.280 RESID 213 (E): CB 28.702 28.702 29.614 -0.912 RESID 213 (E): H 7.686 7.686 7.606 0.080 RESID 214 (M): N 120.367 120.367 119.080 1.287 RESID 214 (M): C 177.479 177.479 178.384 -0.905 RESID 214 (M): CA 59.799 59.799 59.791 0.008 RESID 214 (M): CB 32.189 32.189 32.673 -0.484 RESID 214 (M): H 8.438 8.438 8.441 -0.003 RESID 215 (M): N 117.265 117.265 119.232 -1.967 RESID 215 (M): C 179.727 179.727 178.156 1.571 RESID 215 (M): CA 58.940 58.940 58.719 0.221 RESID 215 (M): CB 31.807 31.807 32.053 -0.246 RESID 215 (M): H 8.680 8.680 8.433 0.247 RESID 216 (T): N 117.065 117.065 115.725 1.340 RESID 216 (T): C 176.723 176.723 177.151 -0.428 RESID 216 (T): CA 66.075 66.075 66.398 -0.323 RESID 216 (T): CB 68.120 68.120 68.456 -0.336 RESID 216 (T): H 8.238 8.238 7.987 0.251 RESID 217 (A): N 123.284 123.284 124.541 -1.257 RESID 217 (A): C 179.598 179.598 178.501 1.097 RESID 217 (A): CA 54.428 54.428 54.516 -0.088 RESID 217 (A): CB 18.026 18.026 18.481 -0.455 RESID 217 (A): H 7.900 7.900 8.120 -0.220 RESID 218 (C): N 111.318 111.318 116.327 -5.009 RESID 218 (C): C 175.569 175.569 173.922 1.647 RESID 218 (C): CA 59.945 59.945 58.450 1.496 RESID 218 (C): CB 27.627 27.627 28.275 -0.648 RESID 218 (C): H 7.318 7.318 7.682 -0.364 RESID 219 (Q): N 122.549 122.549 121.410 1.139 RESID 219 (Q): C 176.515 176.515 176.317 0.198 RESID 219 (Q): CA 57.863 57.863 57.273 0.590 RESID 219 (Q): CB 27.685 27.685 28.936 -1.250 RESID 219 (Q): H 7.437 7.437 7.395 0.042 RESID 220 (G): N 110.115 110.115 113.900 -3.785 RESID 220 (G): C 174.546 174.546 174.048 0.498 RESID 220 (G): CA 44.931 44.931 45.428 -0.497 RESID 220 (G): H 8.555 8.555 8.697 -0.142 N HA C CA CB H RESID 3 (V): -0.253 ----- -0.389 -1.854 -2.233 -0.176 RESID 4 (Q): 0.918 ----- 1.423 0.362 -0.336 -0.160 RESID 5 (N): 3.593 ----- 0.031 -2.689 -0.964 -0.037 RESID 6 (L): -3.520 ----- 1.341 -0.226 -1.533 -0.447 RESID 7 (Q): -1.596 ----- -0.088 0.331 -0.348 -0.441 RESID 8 (G): 0.781 ----- 0.037 -0.028 ----- 0.472 RESID 9 (Q): 1.032 ----- -0.478 -1.096 -0.502 -0.260 RESID 10 (M): -1.407 ----- -0.622 -0.196 -0.763 -0.186 RESID 11 (V): 3.515 ----- -0.041 0.987 -0.160 0.038 RESID 12 (H): 2.785 ----- ----- 2.716 1.387 0.637 RESID 13 (Q): 2.177 ----- -0.930 -0.535 1.218 -0.307 RESID 14 (A): -1.770 ----- 0.510 -0.528 -1.641 -0.259 RESID 15 (I): 0.594 ----- -0.885 -0.078 -1.283 -0.311 RESID 16 (S): -1.059 ----- 0.252 -1.098 0.177 -0.167 RESID 17 (P): ----- ----- 0.338 -0.496 -0.801 ----- RESID 18 (R): -0.382 ----- 0.833 -0.902 -0.777 -0.646 RESID 19 (T): 1.722 ----- -0.549 -1.104 -0.595 0.270 RESID 20 (L): -1.775 ----- 0.246 -0.497 -1.388 -0.549 RESID 21 (N): -1.309 ----- -0.128 -0.296 -0.513 0.170 RESID 22 (A): -0.905 ----- ----- -0.770 -0.725 -0.250 RESID 23 (W): ----- ----- -2.084 -1.837 -0.650 ----- RESID 24 (V): -1.485 ----- 0.769 1.389 -0.610 0.048 RESID 25 (K): -2.647 ----- 0.008 -0.936 -1.563 0.128 RESID 26 (V): ----- ----- -0.569 -1.122 ----- ----- RESID 27 (V): 1.382 ----- 0.927 -0.833 -0.869 -0.168 RESID 28 (E): 1.248 ----- -0.772 -0.383 -0.450 0.607 RESID 29 (E): -2.382 ----- -0.131 0.017 -0.208 -0.034 RESID 30 (K): -4.125 ----- 0.724 1.103 1.205 0.027 RESID 31 (A): 0.310 ----- -2.670 -1.780 -1.875 0.514 RESID 32 (F): -3.053 ----- 0.155 1.610 -1.427 -0.864 RESID 33 (S): -2.878 ----- -1.263 0.297 -1.458 -0.450 RESID 34 (P): ----- ----- 0.605 0.624 -0.830 ----- RESID 35 (E): -1.438 ----- -1.317 -0.393 -0.021 0.672 RESID 36 (V): -2.670 ----- -0.922 -1.445 -0.970 0.232 RESID 37 (I): -0.866 ----- 0.418 0.178 -1.516 -0.077 RESID 38 (P): ----- ----- 1.150 -0.972 -1.940 ----- RESID 39 (M): -0.170 ----- -1.001 0.156 -0.614 -0.499 RESID 40 (F): 0.014 ----- 1.663 -0.190 -1.188 -0.209 RESID 41 (S): -0.718 ----- -0.477 0.686 ----- 0.235 RESID 42 (A): -1.645 ----- 0.245 -0.186 -1.384 0.204 RESID 44 (S): -0.820 ----- 1.340 -0.798 -0.141 -0.253 RESID 45 (E): 3.576 ----- 1.190 -0.112 -1.613 0.032 RESID 46 (G): 4.053 ----- 0.275 0.435 ----- 0.772 RESID 47 (A): -4.321 ----- 1.204 0.711 -0.040 -0.030 RESID 48 (T): -6.382 ----- 0.111 -0.144 0.260 0.661 RESID 49 (P): ----- ----- -1.551 0.514 -1.831 ----- RESID 50 (Q): -0.888 ----- 1.113 0.672 0.021 0.144 RESID 51 (D): 0.290 ----- -0.834 -0.044 0.206 0.289 RESID 52 (L): 0.619 ----- 0.149 -0.398 -2.250 -0.259 RESID 53 (N): 0.753 ----- 0.732 -0.577 -2.185 0.201 RESID 54 (T): 2.088 ----- 0.538 -0.104 -1.024 0.300 RESID 55 (M): 1.062 ----- 0.613 1.921 0.335 0.016 RESID 56 (L): 1.183 ----- -0.625 0.233 -1.208 0.486 RESID 57 (N): -1.302 ----- -0.778 -1.164 -0.853 -0.226 RESID 58 (T): -3.698 ----- -0.812 -2.128 -0.307 -0.294 RESID 59 (V): 4.842 ----- -0.540 2.093 -0.442 -0.293 RESID 60 (G): 2.288 ----- -0.737 -2.388 ----- 0.711 RESID 61 (G): 1.045 ----- -1.401 -0.915 ----- -0.050 RESID 62 (H): -3.802 ----- ----- -0.231 0.454 0.645 RESID 63 (Q): -4.135 ----- 1.660 0.740 -1.148 0.337 RESID 64 (A): -1.434 ----- 1.623 -0.198 -1.103 0.188 RESID 65 (A): 1.603 ----- 0.237 -0.461 -0.957 -0.061 RESID 66 (M): -3.026 ----- 1.368 -2.833 -2.923 -0.179 RESID 67 (Q): 1.298 ----- 0.225 -0.784 -1.953 -0.080 RESID 68 (M): 1.390 ----- 0.602 0.608 -0.387 -0.178 RESID 69 (L): 3.257 ----- -0.469 0.495 -0.460 -0.193 RESID 70 (K): -0.892 ----- 0.187 -0.989 -1.522 -0.091 RESID 71 (E): 1.090 ----- 0.124 -0.294 -1.163 0.195 RESID 72 (T): 0.847 ----- -0.375 -0.101 -0.316 0.043 RESID 73 (I): 0.777 ----- -0.629 0.359 -0.900 -0.271 RESID 74 (N): -0.775 ----- 1.128 -0.952 -1.416 -0.349 RESID 75 (E): 1.969 ----- 0.648 -0.288 -0.867 0.044 RESID 76 (E): 1.561 ----- 0.848 -0.706 -2.297 -0.042 RESID 77 (A): 3.025 ----- -0.689 -0.423 -1.336 0.308 RESID 78 (A): -0.802 ----- 2.139 -0.782 -1.432 -0.253 RESID 79 (E): 1.744 ----- 0.150 -0.751 -1.707 0.097 RESID 80 (W): -0.365 ----- 1.541 0.759 -0.755 -0.269 RESID 81 (D): 0.959 ----- 0.151 0.259 -1.486 0.038 RESID 82 (R): 2.546 ----- -0.290 0.163 -0.671 0.364 RESID 83 (L): -0.261 ----- -0.499 -1.761 -0.940 -0.228 RESID 84 (H): 1.864 ----- ----- 0.009 -2.156 -0.246 RESID 85 (P): ----- ----- 0.469 0.196 -1.319 ----- RESID 86 (V): -2.207 ----- 0.764 -1.507 -0.324 -0.156 RESID 87 (H): -0.350 ----- ----- 0.273 -1.442 0.213 RESID 88 (A): -0.834 ----- -0.399 -0.716 -1.115 -0.095 RESID 89 (G): 0.619 ----- -1.766 -0.352 ----- -0.229 RESID 90 (P): ----- ----- 0.969 0.094 -1.081 ----- RESID 91 (I): 0.078 ----- -0.351 -0.060 -0.187 0.039 RESID 92 (A): 0.136 ----- -1.900 -0.873 -1.447 -0.103 RESID 93 (P): ----- ----- 0.982 -0.875 -1.247 ----- RESID 94 (G): 8.579 ----- 0.331 -0.045 ----- 0.477 RESID 95 (Q): 1.504 ----- 0.066 -0.184 -2.577 -0.106 RESID 96 (M): 1.268 ----- 0.688 0.243 -1.343 0.009 RESID 97 (R): -1.900 ----- -0.756 -1.492 -1.591 0.195 RESID 98 (E): -0.342 ----- -1.114 -1.403 -0.956 -0.199 RESID 99 (P): ----- ----- 1.168 0.290 ----- ----- RESID 100 (R): 0.881 ----- 0.244 -2.135 -3.019 1.074 RESID 101 (G): 8.423 ----- 0.054 0.513 ----- 2.271 RESID 102 (S): -0.484 ----- 1.031 -0.825 -0.928 0.777 RESID 103 (D): -0.416 ----- 1.694 -0.660 0.245 -0.025 RESID 104 (I): 7.091 ----- -3.786 1.313 -1.681 -0.052 RESID 105 (A): -5.682 ----- -0.319 -1.526 -1.543 -0.633 RESID 106 (G): -4.208 ----- -1.651 -0.907 ----- -0.439 RESID 107 (T): -1.864 ----- 1.191 -1.674 -0.720 0.330 RESID 108 (T): -5.286 ----- -0.831 -0.993 -1.006 -0.547 RESID 109 (S): -4.548 ----- 0.606 -3.032 0.842 -0.739 RESID 110 (T): -1.687 ----- 0.329 -1.435 0.562 0.464 RESID 111 (L): -0.070 ----- -0.010 -1.155 -1.211 0.228 RESID 112 (Q): -0.634 ----- 0.906 -0.073 -0.914 -0.629 RESID 113 (E): 1.461 ----- -1.283 -0.938 -0.793 -0.074 RESID 114 (Q): -1.178 ----- -0.413 0.130 -2.007 -0.240 RESID 115 (I): -1.597 ----- 1.393 0.190 -0.458 -0.083 RESID 116 (G): 3.076 ----- 0.456 -0.052 ----- -0.033 RESID 117 (W): 0.828 ----- 0.736 2.898 -2.646 0.376 RESID 118 (M): -1.526 ----- -0.068 1.538 1.573 0.148 RESID 119 (T): -8.222 ----- -0.935 -0.574 0.309 -0.007 RESID 120 (H): 2.284 ----- ----- -0.094 -2.979 -0.593 RESID 121 (N): -0.666 ----- -1.273 -2.414 0.637 -0.423 RESID 123 (P): ----- ----- 1.218 0.477 -0.449 ----- RESID 124 (I): 0.691 ----- 1.553 0.554 -1.141 -0.393 RESID 125 (P): ----- ----- -0.516 0.362 -1.996 ----- RESID 126 (V): -2.570 ----- -0.643 -0.423 -0.918 0.939 RESID 127 (G): -1.905 ----- -1.087 -0.520 ----- -0.915 RESID 128 (E): -0.225 ----- 0.766 -1.379 -0.982 0.021 RESID 129 (I): 1.558 ----- -1.370 1.504 0.568 -0.059 RESID 130 (Y): -2.939 ----- 0.907 -5.103 -1.954 -0.544 RESID 131 (K): -2.504 ----- -1.191 0.259 -1.051 0.105 RESID 132 (R): -0.938 ----- 0.211 -0.148 -1.460 -0.380 RESID 133 (W): 2.776 ----- -0.546 -1.049 0.139 0.241 RESID 134 (I): -0.354 ----- -0.070 -0.829 -0.569 0.442 RESID 135 (I): 1.353 ----- 0.391 0.214 -1.062 0.616 RESID 136 (L): 2.636 ----- 1.403 -0.408 -0.849 -0.066 RESID 137 (G): 0.993 ----- -0.713 0.023 ----- 0.021 RESID 138 (L): -0.271 ----- 0.406 0.550 0.049 1.056 RESID 139 (N): -0.126 ----- 0.112 0.094 0.360 0.278 RESID 140 (K): -0.847 ----- -0.161 0.141 -0.783 -0.038 RESID 141 (I): 0.823 ----- 0.476 -0.538 -0.688 -0.040 RESID 142 (V): -0.063 ----- 1.221 -0.422 -0.650 0.186 RESID 143 (R): -1.189 ----- -0.281 -0.184 -0.886 -0.602 RESID 144 (M): 0.834 ----- 0.051 0.551 -1.418 -0.011 RESID 145 (Y): 2.051 ----- 1.861 -1.908 0.625 -0.312 RESID 146 (S): 0.936 ----- ----- -1.286 -2.327 -0.500 RESID 147 (P): ----- ----- 1.680 0.358 -1.475 ----- RESID 148 (T): 4.094 ----- 1.038 1.085 -1.034 0.141 RESID 149 (S): 2.100 ----- 2.583 -0.564 -0.699 -0.151 RESID 150 (I): 6.848 ----- -0.857 -0.344 -0.573 0.079 RESID 151 (L): -2.314 ----- 0.169 -0.782 -1.212 -0.200 RESID 152 (D): 0.698 ----- 0.060 0.190 -0.302 -0.578 RESID 153 (I): -0.995 ----- -1.014 -1.503 -1.738 0.096 RESID 154 (R): -2.630 ----- 0.723 -0.122 -1.113 0.266 RESID 155 (Q): 1.480 ----- 0.916 -0.826 -2.675 -0.012 RESID 156 (G): 3.370 ----- -1.402 1.265 ----- 0.870 RESID 157 (P): ----- ----- -0.459 0.535 -2.439 ----- RESID 158 (K): -1.564 ----- -0.177 -1.685 -1.899 0.442 RESID 159 (E): 4.566 ----- -0.260 -0.652 0.638 -0.623 RESID 160 (P): ----- ----- 0.591 -0.231 -0.577 ----- RESID 161 (F): 3.772 ----- -0.313 0.737 -1.360 0.281 RESID 162 (R): -1.269 ----- 0.012 0.245 -0.045 0.657 RESID 163 (D): -1.284 ----- 0.616 0.028 -1.462 -0.848 RESID 164 (Y): 2.932 ----- -1.792 -1.866 -0.888 -0.080 RESID 165 (V): 1.482 ----- -0.067 -0.930 -0.545 0.181 RESID 166 (D): -1.734 ----- 0.059 -0.203 0.304 -0.355 RESID 167 (R): -0.861 ----- 0.636 0.667 -0.124 -0.131 RESID 168 (F): 4.116 ----- 0.013 -0.394 -0.406 0.401 RESID 169 (Y): -3.343 ----- 1.447 0.714 -2.043 -0.224 RESID 170 (K): 1.605 ----- 0.424 -0.500 -0.909 -0.209 RESID 171 (T): 0.376 ----- -0.633 0.026 -0.958 -0.284 RESID 172 (L): 0.775 ----- 0.123 -0.646 -0.508 -0.185 RESID 173 (R): -2.178 ----- -0.051 -0.429 -0.620 -0.058 RESID 174 (A): 1.875 ----- 1.467 0.932 -1.264 0.149 RESID 175 (E): -0.953 ----- ----- 1.317 -1.475 0.537 RESID 176 (Q): ----- ----- 1.402 0.823 0.581 ----- RESID 177 (A): -2.820 ----- 1.957 1.396 -2.678 0.017 RESID 178 (S): -0.304 ----- -1.334 0.230 -0.742 -0.118 RESID 179 (Q): -1.302 ----- ----- -2.159 0.090 -0.453 RESID 182 (K): ----- ----- -1.837 ----- ----- ----- RESID 183 (N): 0.414 ----- -1.867 -3.197 -0.182 -0.007 RESID 184 (A): 1.292 ----- -0.866 -1.597 -0.311 0.436 RESID 185 (A): 1.043 ----- -0.403 -2.411 -0.916 0.311 RESID 186 (T): 1.430 ----- -0.825 -2.244 -0.437 0.054 RESID 187 (E): 2.150 ----- 0.381 0.397 -1.508 0.262 RESID 188 (T): 0.085 ----- 0.806 1.093 -1.937 -0.415 RESID 189 (L): -0.981 ----- -1.592 -1.131 -0.131 -0.230 RESID 190 (L): -0.844 ----- 2.374 -0.742 -0.569 -0.155 RESID 191 (V): 1.681 ----- -1.288 -0.317 -0.774 -0.077 RESID 192 (Q): -2.236 ----- 0.558 -0.644 -0.936 -0.595 RESID 193 (N): 0.711 ----- 0.931 -0.546 -1.545 -0.609 RESID 194 (A): 2.258 ----- -0.413 -0.685 -1.743 -0.297 RESID 195 (N): 1.945 ----- -2.316 -0.730 -2.422 0.745 RESID 196 (P): ----- ----- 0.825 0.052 -0.587 ----- RESID 197 (D): -0.934 ----- 0.489 0.307 -0.045 -0.992 RESID 198 (C): -2.939 ----- 0.465 1.376 -1.230 -0.658 RESID 199 (K): 1.206 ----- -0.338 0.892 -0.935 0.857 RESID 200 (T): 0.651 ----- -0.126 0.446 -0.116 -0.191 RESID 201 (I): 0.993 ----- 0.116 -0.005 -0.589 -0.343 RESID 202 (L): -1.209 ----- 1.712 -0.624 -0.447 -0.083 RESID 203 (K): 0.786 ----- 1.247 0.347 -1.840 -0.062 RESID 204 (A): -0.797 ----- 1.243 1.204 -1.835 -0.321 RESID 205 (L): -2.357 ----- 0.871 1.099 -1.700 0.130 RESID 206 (G): -2.992 ----- -3.038 -0.559 ----- -0.979 RESID 207 (P): ----- ----- 0.498 -0.902 -1.157 ----- RESID 208 (G): 2.993 ----- 0.973 0.465 ----- 0.369 RESID 209 (A): -1.983 ----- 0.213 -0.323 -0.842 -0.748 RESID 210 (T): -0.670 ----- -0.073 -0.940 0.253 0.671 RESID 211 (L): -1.241 ----- 0.598 -0.802 -1.838 0.050 RESID 212 (E): -0.846 ----- 0.829 0.067 -1.149 -0.342 RESID 213 (E): 1.648 ----- 1.015 -0.280 -0.912 0.080 RESID 214 (M): 1.287 ----- -0.905 0.008 -0.484 -0.003 RESID 215 (M): -1.967 ----- 1.571 0.221 -0.246 0.247 RESID 216 (T): 1.340 ----- -0.428 -0.323 -0.336 0.251 RESID 217 (A): -1.257 ----- 1.097 -0.088 -0.455 -0.220 RESID 218 (C): -5.009 ----- 1.647 1.496 -0.648 -0.364 RESID 219 (Q): 1.139 ----- 0.198 0.590 -1.250 0.042 RESID 220 (G): -3.785 ----- 0.498 -0.497 ----- -0.142 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 196 Average Difference: -0.011 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 206 Average Difference: -0.097 +/- 1.024 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 214 Average Difference: 0.293 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.270 ppm Count: 196 Average Difference: 0.922 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 196 Average Difference: 0.010 +/- 0.428 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.979 4.812 RESID 2 (I): C 175.063 175.063 174.664 0.399 RESID 2 (I): CA 60.065 60.065 59.730 0.335 RESID 2 (I): CB 36.867 36.867 41.206 -4.339 RESID 2 (I): H 8.831 8.831 7.975 0.856 RESID 3 (V): N 123.354 123.354 123.741 -0.387 RESID 3 (V): C 173.617 173.617 173.905 -0.288 RESID 3 (V): CA 58.823 58.823 60.662 -1.839 RESID 3 (V): CB 34.329 34.329 36.482 -2.153 RESID 3 (V): H 8.860 8.860 8.965 -0.105 RESID 4 (Q): N 122.481 122.481 121.737 0.744 RESID 4 (Q): C 176.888 176.888 175.871 1.017 RESID 4 (Q): CA 54.550 54.550 54.412 0.138 RESID 4 (Q): CB 29.830 29.830 30.648 -0.818 RESID 4 (Q): H 8.296 8.296 8.554 -0.258 RESID 5 (N): N 124.947 124.947 123.956 0.991 RESID 5 (N): C 177.119 177.119 177.098 0.021 RESID 5 (N): CA 50.735 50.735 54.178 -3.443 RESID 5 (N): CB 38.044 38.044 38.971 -0.927 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 122.064 -2.881 RESID 6 (L): C 178.117 178.117 176.734 1.383 RESID 6 (L): CA 56.988 56.988 57.230 -0.242 RESID 6 (L): CB 40.486 40.486 41.917 -1.431 RESID 6 (L): H 8.105 8.105 8.574 -0.469 RESID 7 (Q): N 116.388 116.388 117.960 -1.572 RESID 7 (Q): C 176.227 176.227 176.322 -0.095 RESID 7 (Q): CA 55.791 55.791 55.519 0.272 RESID 7 (Q): CB 27.704 27.704 28.145 -0.441 RESID 7 (Q): H 7.501 7.501 7.955 -0.454 RESID 8 (G): N 108.183 108.183 107.517 0.666 RESID 8 (G): C 174.173 174.173 173.933 0.240 RESID 8 (G): CA 45.064 45.064 45.129 -0.065 RESID 8 (G): H 8.026 8.026 7.560 0.466 RESID 9 (Q): N 120.487 120.487 119.451 1.036 RESID 9 (Q): C 175.131 175.131 175.456 -0.325 RESID 9 (Q): CA 53.886 53.886 55.087 -1.201 RESID 9 (Q): CB 28.735 28.735 29.406 -0.671 RESID 9 (Q): H 7.851 7.851 8.034 -0.183 RESID 10 (M): N 121.210 121.210 122.726 -1.516 RESID 10 (M): C 175.932 175.932 175.992 -0.060 RESID 10 (M): CA 53.785 53.785 54.397 -0.612 RESID 10 (M): CB 30.347 30.347 31.019 -0.672 RESID 10 (M): H 8.400 8.400 8.613 -0.213 RESID 11 (V): N 120.416 120.416 124.021 -3.605 RESID 11 (V): C 174.205 174.205 174.265 -0.060 RESID 11 (V): CA 59.235 59.235 58.947 0.288 RESID 11 (V): CB 34.596 34.596 36.229 -1.633 RESID 11 (V): H 9.040 9.040 8.991 0.049 RESID 12 (H): N 121.909 121.909 123.180 -1.271 RESID 12 (H): CA 56.870 56.870 56.123 0.747 RESID 12 (H): CB 31.668 31.668 30.734 0.934 RESID 12 (H): H 8.642 8.642 8.502 0.140 RESID 13 (Q): N 126.082 126.082 126.970 -0.888 RESID 13 (Q): C 173.720 173.720 173.738 -0.018 RESID 13 (Q): CA 53.626 53.626 54.072 -0.446 RESID 13 (Q): CB 31.475 31.475 30.873 0.602 RESID 13 (Q): H 7.896 7.896 7.732 0.164 RESID 14 (A): N 125.781 125.781 128.724 -2.943 RESID 14 (A): C 178.131 178.131 178.012 0.119 RESID 14 (A): CA 51.739 51.739 52.284 -0.545 RESID 14 (A): CB 18.009 18.009 19.594 -1.585 RESID 14 (A): H 8.247 8.247 8.351 -0.104 RESID 15 (I): N 121.877 121.877 122.214 -0.337 RESID 15 (I): C 174.650 174.650 176.515 -1.865 RESID 15 (I): CA 61.603 61.603 61.858 -0.255 RESID 15 (I): CB 37.613 37.613 38.287 -0.674 RESID 15 (I): H 8.202 8.202 8.458 -0.256 RESID 16 (S): N 123.697 123.697 122.481 1.216 RESID 16 (S): C 174.298 174.298 174.306 -0.008 RESID 16 (S): CA 55.836 55.836 56.700 -0.864 RESID 16 (S): CB 63.057 63.057 64.238 -1.181 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.288 0.539 RESID 17 (P): CA 64.869 64.869 65.271 -0.402 RESID 17 (P): CB 31.142 31.142 31.852 -0.710 RESID 18 (R): N 116.504 116.504 116.615 -0.111 RESID 18 (R): C 179.351 179.351 178.612 0.739 RESID 18 (R): CA 58.833 58.833 59.033 -0.200 RESID 18 (R): CB 28.926 28.926 29.658 -0.732 RESID 18 (R): H 7.897 7.897 7.645 0.252 RESID 19 (T): N 119.908 119.908 118.675 1.233 RESID 19 (T): C 175.817 175.817 176.581 -0.764 RESID 19 (T): CA 65.762 65.762 66.914 -1.152 RESID 19 (T): CB 67.762 67.762 68.488 -0.726 RESID 19 (T): H 7.618 7.618 7.394 0.224 RESID 20 (L): N 121.346 121.346 121.309 0.037 RESID 20 (L): C 178.591 178.591 178.873 -0.282 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.412 -0.456 RESID 21 (N): N 116.331 116.331 117.601 -1.270 RESID 21 (N): C 177.526 177.526 177.637 -0.111 RESID 21 (N): CA 55.679 55.679 56.592 -0.913 RESID 21 (N): CB 37.657 37.657 38.206 -0.549 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.752 -1.226 RESID 22 (A): CA 54.428 54.428 55.120 -0.692 RESID 22 (A): CB 17.409 17.409 18.128 -0.719 RESID 22 (A): H 7.702 7.702 8.044 -0.342 RESID 23 (W): C 175.906 175.906 178.116 -2.210 RESID 23 (W): CA 58.122 58.122 60.203 -2.081 RESID 23 (W): CB 29.341 29.341 29.890 -0.549 RESID 24 (V): N 118.480 118.480 118.404 0.076 RESID 24 (V): C 178.306 178.306 177.887 0.419 RESID 24 (V): CA 66.097 66.097 66.085 0.012 RESID 24 (V): CB 30.675 30.675 31.226 -0.551 RESID 24 (V): H 8.221 8.221 8.137 0.084 RESID 25 (K): N 118.035 118.035 121.498 -3.463 RESID 25 (K): C 178.704 178.704 178.665 0.039 RESID 25 (K): CA 58.386 58.386 59.424 -1.038 RESID 25 (K): CB 30.792 30.792 32.334 -1.542 RESID 25 (K): H 7.698 7.698 7.524 0.174 RESID 26 (V): C 177.469 177.469 177.837 -0.368 RESID 26 (V): CA 65.601 65.601 66.788 -1.187 RESID 27 (V): N 120.533 120.533 118.885 1.648 RESID 27 (V): C 179.017 179.017 177.789 1.228 RESID 27 (V): CA 65.302 65.302 66.151 -0.849 RESID 27 (V): CB 29.846 29.846 30.765 -0.919 RESID 27 (V): H 7.246 7.246 7.396 -0.150 RESID 28 (E): N 119.999 119.999 118.999 1.000 RESID 28 (E): C 178.548 178.548 179.203 -0.655 RESID 28 (E): CA 58.829 58.829 59.352 -0.523 RESID 28 (E): CB 28.996 28.996 29.553 -0.557 RESID 28 (E): H 8.163 8.163 7.574 0.589 RESID 29 (E): N 116.358 116.358 118.528 -2.170 RESID 29 (E): C 178.425 178.425 178.811 -0.386 RESID 29 (E): CA 58.042 58.042 58.128 -0.086 RESID 29 (E): CB 29.953 29.953 30.316 -0.363 RESID 29 (E): H 8.002 8.002 8.046 -0.044 RESID 30 (K): N 115.943 115.943 120.081 -4.138 RESID 30 (K): C 176.723 176.723 175.780 0.943 RESID 30 (K): CA 54.979 54.979 54.084 0.895 RESID 30 (K): CB 31.428 31.428 29.896 1.532 RESID 30 (K): H 8.310 8.310 8.329 -0.019 RESID 31 (A): N 123.665 123.665 123.647 0.018 RESID 31 (A): C 174.015 174.015 177.152 -3.137 RESID 31 (A): CA 52.642 52.642 54.778 -2.135 RESID 31 (A): CB 16.588 16.588 18.476 -1.888 RESID 31 (A): H 7.781 7.781 7.416 0.365 RESID 32 (F): N 113.862 113.862 113.950 -0.088 RESID 32 (F): C 174.661 174.661 174.212 0.449 RESID 32 (F): CA 57.609 57.609 54.787 2.822 RESID 32 (F): CB 36.578 36.578 38.126 -1.548 RESID 32 (F): H 7.179 7.179 7.516 -0.337 RESID 33 (S): N 114.864 114.864 119.830 -4.966 RESID 33 (S): C 173.330 173.330 174.760 -1.430 RESID 33 (S): CA 56.575 56.575 56.309 0.266 RESID 33 (S): CB 62.710 62.710 62.961 -0.251 RESID 33 (S): H 7.105 7.105 7.454 -0.349 RESID 34 (P): C 178.587 178.587 178.380 0.207 RESID 34 (P): CA 65.758 65.758 65.406 0.352 RESID 34 (P): CB 30.853 30.853 31.846 -0.993 RESID 35 (E): N 116.240 116.240 115.740 0.500 RESID 35 (E): C 177.344 177.344 178.511 -1.167 RESID 35 (E): CA 58.325 58.325 58.976 -0.651 RESID 35 (E): CB 28.896 28.896 28.596 0.300 RESID 35 (E): H 8.506 8.506 8.760 -0.254 RESID 36 (V): N 117.206 117.206 119.743 -2.537 RESID 36 (V): C 176.812 176.812 177.968 -1.156 RESID 36 (V): CA 64.643 64.643 66.150 -1.507 RESID 36 (V): CB 30.708 30.708 31.231 -0.523 RESID 36 (V): H 8.179 8.179 8.013 0.166 RESID 37 (I): N 119.576 119.576 120.503 -0.927 RESID 37 (I): C 175.364 175.364 174.953 0.411 RESID 37 (I): CA 67.294 67.294 67.256 0.038 RESID 37 (I): CB 34.031 34.031 35.453 -1.423 RESID 37 (I): H 7.438 7.438 7.514 -0.076 RESID 38 (P): C 180.208 180.208 178.860 1.348 RESID 38 (P): CA 64.991 64.991 66.035 -1.044 RESID 38 (P): CB 29.647 29.647 31.405 -1.758 RESID 39 (M): N 116.413 116.413 117.206 -0.793 RESID 39 (M): C 177.328 177.328 178.414 -1.086 RESID 39 (M): CA 57.774 57.774 57.832 -0.058 RESID 39 (M): CB 31.107 31.107 31.878 -0.771 RESID 39 (M): H 7.024 7.024 7.607 -0.583 RESID 40 (F): N 120.989 120.989 121.078 -0.089 RESID 40 (F): C 178.739 178.739 177.295 1.444 RESID 40 (F): CA 61.458 61.458 61.608 -0.150 RESID 40 (F): CB 37.571 37.571 38.794 -1.223 RESID 40 (F): H 8.736 8.736 8.871 -0.135 RESID 41 (S): N 114.834 114.834 114.594 0.240 RESID 41 (S): C 175.784 175.784 175.435 0.349 RESID 41 (S): CA 61.979 61.979 60.838 1.141 RESID 41 (S): H 8.329 8.329 7.996 0.333 RESID 42 (A): N 122.458 122.458 122.743 -0.285 RESID 42 (A): C 180.324 180.324 180.198 0.126 RESID 42 (A): CA 54.372 54.372 54.654 -0.282 RESID 42 (A): CB 17.418 17.418 18.872 -1.454 RESID 42 (A): H 7.710 7.710 7.432 0.278 RESID 44 (S): N 109.668 109.668 109.392 0.276 RESID 44 (S): C 174.789 174.789 174.238 0.551 RESID 44 (S): CA 57.032 57.032 57.083 -0.051 RESID 44 (S): CB 62.801 62.801 63.062 -0.262 RESID 44 (S): H 7.079 7.079 7.273 -0.194 RESID 45 (E): N 125.622 125.622 123.690 1.932 RESID 45 (E): C 178.227 178.227 177.665 0.562 RESID 45 (E): CA 57.752 57.752 57.551 0.201 RESID 45 (E): CB 28.288 28.288 29.529 -1.241 RESID 45 (E): H 7.015 7.015 7.188 -0.173 RESID 46 (G): N 115.828 115.828 112.312 3.516 RESID 46 (G): C 174.318 174.318 173.750 0.568 RESID 46 (G): CA 45.438 45.438 45.259 0.179 RESID 46 (G): H 9.212 9.212 8.575 0.637 RESID 47 (A): N 120.284 120.284 124.913 -4.629 RESID 47 (A): C 178.457 178.457 177.245 1.212 RESID 47 (A): CA 52.699 52.699 52.034 0.665 RESID 47 (A): CB 19.291 19.291 19.464 -0.173 RESID 47 (A): H 7.416 7.416 7.501 -0.085 RESID 48 (T): N 109.449 109.449 116.063 -6.614 RESID 48 (T): C 174.625 174.625 174.736 -0.111 RESID 48 (T): CA 59.499 59.499 60.176 -0.677 RESID 48 (T): CB 68.913 68.913 68.332 0.581 RESID 48 (T): H 8.718 8.718 8.084 0.634 RESID 49 (P): C 176.943 176.943 178.471 -1.528 RESID 49 (P): CA 66.751 66.751 66.329 0.423 RESID 49 (P): CB 29.736 29.736 31.666 -1.930 RESID 50 (Q): N 116.424 116.424 117.317 -0.893 RESID 50 (Q): C 178.919 178.919 177.973 0.946 RESID 50 (Q): CA 59.693 59.693 59.016 0.677 RESID 50 (Q): CB 28.084 28.084 27.986 0.098 RESID 50 (Q): H 8.342 8.342 8.358 -0.016 RESID 51 (D): N 120.826 120.826 120.795 0.031 RESID 51 (D): C 178.224 178.224 179.033 -0.809 RESID 51 (D): CA 57.228 57.228 57.337 -0.109 RESID 51 (D): CB 40.617 40.617 40.473 0.144 RESID 51 (D): H 7.919 7.919 7.721 0.198 RESID 52 (L): N 120.317 120.317 119.907 0.410 RESID 52 (L): C 178.982 178.982 178.989 -0.007 RESID 52 (L): CA 57.690 57.690 58.103 -0.413 RESID 52 (L): CB 39.442 39.442 41.739 -2.297 RESID 52 (L): H 8.039 8.039 8.310 -0.271 RESID 53 (N): N 118.163 118.163 117.418 0.745 RESID 53 (N): C 178.149 178.149 177.625 0.524 RESID 53 (N): CA 56.040 56.040 56.126 -0.086 RESID 53 (N): CB 36.716 36.716 38.452 -1.736 RESID 53 (N): H 8.595 8.595 8.379 0.216 RESID 54 (T): N 120.183 120.183 118.029 2.154 RESID 54 (T): C 177.093 177.093 176.851 0.242 RESID 54 (T): CA 66.747 66.747 66.855 -0.108 RESID 54 (T): CB 67.605 67.605 68.801 -1.196 RESID 54 (T): H 8.362 8.362 8.002 0.360 RESID 55 (M): N 120.374 120.374 120.282 0.092 RESID 55 (M): C 179.477 179.477 179.387 0.090 RESID 55 (M): CA 59.922 59.922 59.547 0.375 RESID 55 (M): CB 32.091 32.091 32.538 -0.447 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.980 0.054 RESID 56 (L): C 178.977 178.977 179.085 -0.108 RESID 56 (L): CA 57.690 57.690 58.160 -0.471 RESID 56 (L): CB 40.223 40.223 41.406 -1.183 RESID 56 (L): H 8.525 8.525 8.053 0.472 RESID 57 (N): N 116.447 116.447 117.470 -1.023 RESID 57 (N): C 177.102 177.102 177.338 -0.236 RESID 57 (N): CA 54.773 54.773 56.328 -1.555 RESID 57 (N): CB 37.490 37.490 38.659 -1.169 RESID 57 (N): H 8.375 8.375 8.558 -0.183 RESID 58 (T): N 111.724 111.724 114.997 -3.273 RESID 58 (T): C 174.958 174.958 175.927 -0.969 RESID 58 (T): CA 63.653 63.653 65.275 -1.622 RESID 58 (T): CB 68.986 68.986 69.141 -0.156 RESID 58 (T): H 7.483 7.483 7.827 -0.344 RESID 59 (V): N 120.153 120.153 115.096 5.057 RESID 59 (V): C 175.994 175.994 176.987 -0.993 RESID 59 (V): CA 62.564 62.564 60.509 2.055 RESID 59 (V): CB 30.523 30.523 31.797 -1.274 RESID 59 (V): H 7.307 7.307 7.508 -0.201 RESID 60 (G): N 113.309 113.309 110.665 2.644 RESID 60 (G): C 174.472 174.472 175.317 -0.845 RESID 60 (G): CA 44.892 44.892 47.255 -2.363 RESID 60 (G): H 8.197 8.197 7.559 0.638 RESID 61 (G): N 108.981 108.981 108.492 0.489 RESID 61 (G): C 173.931 173.931 175.414 -1.483 RESID 61 (G): CA 44.938 44.938 46.030 -1.092 RESID 61 (G): H 8.205 8.205 8.393 -0.188 RESID 62 (H): N 119.423 119.423 121.929 -2.506 RESID 62 (H): CA 55.375 55.375 56.543 -1.168 RESID 62 (H): CB 28.338 28.338 27.667 0.671 RESID 62 (H): H 8.249 8.249 7.851 0.398 RESID 63 (Q): N 120.112 120.112 124.999 -4.887 RESID 63 (Q): C 178.619 178.619 177.573 1.046 RESID 63 (Q): CA 60.016 60.016 59.694 0.322 RESID 63 (Q): CB 27.470 27.470 28.964 -1.494 RESID 63 (Q): H 8.312 8.312 7.964 0.348 RESID 64 (A): N 122.070 122.070 122.331 -0.261 RESID 64 (A): C 180.645 180.645 179.315 1.330 RESID 64 (A): CA 54.363 54.363 54.929 -0.567 RESID 64 (A): CB 16.830 16.830 18.082 -1.252 RESID 64 (A): H 8.646 8.646 8.552 0.094 RESID 65 (A): N 122.101 122.101 121.305 0.796 RESID 65 (A): C 179.165 179.165 179.240 -0.075 RESID 65 (A): CA 54.323 54.323 54.682 -0.359 RESID 65 (A): CB 17.403 17.403 18.089 -0.686 RESID 65 (A): H 7.938 7.938 8.108 -0.170 RESID 66 (M): N 115.922 115.922 118.938 -3.016 RESID 66 (M): C 179.437 179.437 178.048 1.389 RESID 66 (M): CA 56.210 56.210 58.990 -2.780 RESID 66 (M): CB 29.680 29.680 32.571 -2.891 RESID 66 (M): H 8.328 8.328 8.480 -0.152 RESID 67 (Q): N 120.598 120.598 119.334 1.264 RESID 67 (Q): C 178.374 178.374 178.203 0.171 RESID 67 (Q): CA 58.420 58.420 59.198 -0.778 RESID 67 (Q): CB 26.882 26.882 28.830 -1.948 RESID 67 (Q): H 8.174 8.174 8.246 -0.072 RESID 68 (M): N 119.693 119.693 118.690 1.003 RESID 68 (M): C 179.669 179.669 178.914 0.755 RESID 68 (M): CA 58.406 58.406 57.762 0.644 RESID 68 (M): CB 31.717 31.717 31.892 -0.175 RESID 68 (M): H 7.557 7.557 7.735 -0.178 RESID 69 (L): N 123.248 123.248 120.022 3.226 RESID 69 (L): C 178.454 178.454 178.921 -0.467 RESID 69 (L): CA 58.521 58.521 58.003 0.518 RESID 69 (L): CB 40.712 40.712 41.134 -0.422 RESID 69 (L): H 8.287 8.287 8.459 -0.172 RESID 70 (K): N 119.528 119.528 120.197 -0.669 RESID 70 (K): C 178.891 178.891 178.741 0.150 RESID 70 (K): CA 59.369 59.369 60.221 -0.852 RESID 70 (K): CB 30.800 30.800 32.258 -1.458 RESID 70 (K): H 8.306 8.306 8.346 -0.040 RESID 71 (E): N 119.059 119.059 117.765 1.294 RESID 71 (E): C 179.464 179.464 179.348 0.116 RESID 71 (E): CA 59.103 59.103 59.178 -0.075 RESID 71 (E): CB 28.395 28.395 29.211 -0.816 RESID 71 (E): H 8.163 8.163 7.932 0.231 RESID 72 (T): N 117.976 117.976 117.623 0.353 RESID 72 (T): C 175.916 175.916 176.444 -0.528 RESID 72 (T): CA 66.907 66.907 67.303 -0.396 RESID 72 (T): CB 68.163 68.163 68.738 -0.575 RESID 72 (T): H 7.794 7.794 7.722 0.072 RESID 73 (I): N 122.293 122.293 121.346 0.947 RESID 73 (I): C 176.844 176.844 177.581 -0.737 RESID 73 (I): CA 65.347 65.347 66.041 -0.694 RESID 73 (I): CB 37.020 37.020 37.892 -0.872 RESID 73 (I): H 8.260 8.260 8.507 -0.247 RESID 74 (N): N 116.956 116.956 117.643 -0.687 RESID 74 (N): C 178.642 178.642 177.447 1.195 RESID 74 (N): CA 55.588 55.588 56.544 -0.956 RESID 74 (N): CB 37.023 37.023 38.347 -1.324 RESID 74 (N): H 8.165 8.165 8.526 -0.361 RESID 75 (E): N 122.128 122.128 120.011 2.117 RESID 75 (E): C 179.549 179.549 178.776 0.773 RESID 75 (E): CA 58.896 58.896 59.507 -0.611 RESID 75 (E): CB 28.408 28.408 29.459 -1.052 RESID 75 (E): H 7.915 7.915 7.853 0.062 RESID 76 (E): N 120.857 120.857 118.716 2.141 RESID 76 (E): C 179.419 179.419 178.457 0.962 RESID 76 (E): CA 57.647 57.647 58.316 -0.669 RESID 76 (E): CB 26.078 26.078 28.375 -2.297 RESID 76 (E): H 8.090 8.090 8.098 -0.008 RESID 77 (A): N 124.318 124.318 121.292 3.026 RESID 77 (A): C 178.886 178.886 179.581 -0.695 RESID 77 (A): CA 54.437 54.437 54.872 -0.435 RESID 77 (A): CB 16.640 16.640 17.982 -1.342 RESID 77 (A): H 8.246 8.246 7.940 0.306 RESID 78 (A): N 119.667 119.667 120.174 -0.507 RESID 78 (A): C 181.374 181.374 180.246 1.128 RESID 78 (A): CA 54.261 54.261 54.667 -0.406 RESID 78 (A): CB 16.777 16.777 18.248 -1.472 RESID 78 (A): H 7.439 7.439 7.678 -0.239 RESID 79 (E): N 121.472 121.472 119.485 1.987 RESID 79 (E): C 178.435 178.435 178.311 0.124 RESID 79 (E): CA 58.099 58.099 58.942 -0.843 RESID 79 (E): CB 28.086 28.086 29.337 -1.251 RESID 79 (E): H 7.696 7.696 7.732 -0.036 RESID 80 (W): N 121.572 121.572 122.957 -1.385 RESID 80 (W): C 179.617 179.617 177.899 1.718 RESID 80 (W): CA 61.361 61.361 60.774 0.587 RESID 80 (W): CB 28.839 28.839 29.618 -0.779 RESID 80 (W): H 8.413 8.413 8.852 -0.439 RESID 81 (D): N 120.002 120.002 118.959 1.043 RESID 81 (D): C 178.558 178.558 178.363 0.195 RESID 81 (D): CA 57.136 57.136 56.881 0.255 RESID 81 (D): CB 38.951 38.951 40.376 -1.425 RESID 81 (D): H 8.161 8.161 8.174 -0.013 RESID 82 (R): N 121.010 121.010 118.668 2.342 RESID 82 (R): C 178.218 178.218 178.665 -0.447 RESID 82 (R): CA 58.773 58.773 58.253 0.520 RESID 82 (R): CB 29.605 29.605 30.032 -0.426 RESID 82 (R): H 7.766 7.766 7.389 0.377 RESID 83 (L): N 117.107 117.107 117.652 -0.545 RESID 83 (L): C 176.303 176.303 176.753 -0.450 RESID 83 (L): CA 54.728 54.728 56.471 -1.742 RESID 83 (L): CB 41.570 41.570 42.365 -0.795 RESID 83 (L): H 7.525 7.525 7.690 -0.165 RESID 84 (H): N 117.358 117.358 115.654 1.704 RESID 84 (H): CA 52.667 52.667 52.700 -0.033 RESID 84 (H): CB 26.492 26.492 28.689 -2.196 RESID 84 (H): H 7.603 7.603 7.693 -0.090 RESID 85 (P): C 177.121 177.121 176.706 0.415 RESID 85 (P): CA 62.693 62.693 62.462 0.231 RESID 85 (P): CB 30.970 30.970 32.236 -1.266 RESID 86 (V): N 121.059 121.059 120.027 1.032 RESID 86 (V): C 176.303 176.303 175.374 0.929 RESID 86 (V): CA 61.702 61.702 62.623 -0.921 RESID 86 (V): CB 31.957 31.957 32.213 -0.256 RESID 86 (V): H 8.126 8.126 8.251 -0.125 RESID 87 (H): N 125.415 125.415 125.554 -0.139 RESID 87 (H): CA 55.425 55.425 55.529 -0.104 RESID 87 (H): CB 29.192 29.192 30.857 -1.665 RESID 87 (H): H 8.746 8.746 8.454 0.292 RESID 88 (A): N 127.648 127.648 128.210 -0.562 RESID 88 (A): C 177.480 177.480 177.889 -0.409 RESID 88 (A): CA 51.855 51.855 52.543 -0.688 RESID 88 (A): CB 18.400 18.400 19.461 -1.061 RESID 88 (A): H 8.377 8.377 8.466 -0.089 RESID 89 (G): N 109.302 109.302 108.952 0.350 RESID 89 (G): C 171.236 171.236 172.939 -1.703 RESID 89 (G): CA 43.948 43.948 44.059 -0.112 RESID 89 (G): H 7.929 7.929 8.194 -0.265 RESID 90 (P): C 176.953 176.953 176.189 0.764 RESID 90 (P): CA 62.511 62.511 62.589 -0.078 RESID 90 (P): CB 31.228 31.228 32.479 -1.251 RESID 91 (I): N 122.181 122.181 122.081 0.100 RESID 91 (I): C 175.776 175.776 176.116 -0.340 RESID 91 (I): CA 59.711 59.711 59.750 -0.039 RESID 91 (I): CB 37.679 37.679 37.876 -0.196 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.589 0.157 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.054 50.054 50.919 -0.865 RESID 92 (A): CB 17.059 17.059 18.505 -1.446 RESID 92 (A): H 8.260 8.260 8.361 -0.101 RESID 93 (P): C 178.165 178.165 177.176 0.989 RESID 93 (P): CA 63.580 63.580 64.460 -0.880 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.690 8.585 RESID 94 (G): C 174.269 174.269 174.014 0.255 RESID 94 (G): CA 44.895 44.895 44.952 -0.057 RESID 94 (G): H 8.610 8.610 8.131 0.479 RESID 95 (Q): N 120.052 120.052 118.518 1.534 RESID 95 (Q): C 175.195 175.195 175.115 0.080 RESID 95 (Q): CA 54.175 54.175 54.309 -0.134 RESID 95 (Q): CB 28.925 28.925 31.399 -2.474 RESID 95 (Q): H 7.785 7.785 7.889 -0.104 RESID 96 (M): N 121.572 121.572 120.230 1.342 RESID 96 (M): C 176.072 176.072 175.447 0.625 RESID 96 (M): CA 54.297 54.297 54.255 0.042 RESID 96 (M): CB 33.491 33.491 35.115 -1.624 RESID 96 (M): H 8.414 8.414 8.391 0.023 RESID 97 (R): N 123.907 123.907 126.880 -2.973 RESID 97 (R): C 174.875 174.875 175.853 -0.978 RESID 97 (R): CA 54.851 54.851 56.564 -1.713 RESID 97 (R): CB 29.102 29.102 31.462 -2.360 RESID 97 (R): H 8.664 8.664 8.580 0.084 RESID 98 (E): N 123.482 123.482 125.023 -1.541 RESID 98 (E): C 174.698 174.698 175.190 -0.492 RESID 98 (E): CA 53.830 53.830 54.869 -1.039 RESID 98 (E): CB 28.870 28.870 29.774 -0.904 RESID 98 (E): H 8.642 8.642 8.737 -0.095 RESID 99 (P): C 177.311 177.311 176.536 0.775 RESID 99 (P): CA 62.255 62.255 62.056 0.199 RESID 100 (R): N 122.208 122.208 120.583 1.625 RESID 100 (R): C 178.541 178.541 178.528 0.013 RESID 100 (R): CA 52.801 52.801 55.177 -2.376 RESID 100 (R): CB 29.642 29.642 31.779 -2.137 RESID 100 (R): H 9.697 9.697 8.655 1.042 RESID 101 (G): N 117.170 117.170 109.273 7.897 RESID 101 (G): C 176.082 176.082 176.087 -0.005 RESID 101 (G): CA 48.020 48.020 47.369 0.651 RESID 101 (G): H 11.573 11.573 9.253 2.320 RESID 102 (S): N 115.094 115.094 115.552 -0.458 RESID 102 (S): C 176.937 176.937 175.814 1.123 RESID 102 (S): CA 60.434 60.434 61.140 -0.706 RESID 102 (S): CB 61.273 61.273 62.275 -1.002 RESID 102 (S): H 9.196 9.196 8.423 0.773 RESID 103 (D): N 123.328 123.328 123.784 -0.456 RESID 103 (D): C 179.792 179.792 178.063 1.729 RESID 103 (D): CA 56.436 56.436 57.037 -0.601 RESID 103 (D): CB 40.620 40.620 40.378 0.242 RESID 103 (D): H 7.310 7.310 7.350 -0.040 RESID 104 (I): N 126.102 126.102 119.019 7.083 RESID 104 (I): C 172.720 172.720 176.511 -3.791 RESID 104 (I): CA 65.307 65.307 63.998 1.309 RESID 104 (I): CB 35.733 35.733 37.434 -1.701 RESID 104 (I): H 7.372 7.372 7.440 -0.068 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.627 -1.527 RESID 105 (A): CB 17.583 17.583 19.128 -1.545 RESID 105 (A): H 6.904 6.904 7.546 -0.642 RESID 106 (G): N 102.538 102.538 106.869 -4.331 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.263 -0.365 RESID 107 (T): N 113.544 113.544 114.896 -1.352 RESID 107 (T): C 177.016 177.016 175.789 1.227 RESID 107 (T): CA 63.516 63.516 64.989 -1.473 RESID 107 (T): CB 68.163 68.163 68.908 -0.745 RESID 107 (T): H 8.163 8.163 7.928 0.235 RESID 108 (T): N 106.573 106.573 111.986 -5.413 RESID 108 (T): C 173.268 173.268 173.976 -0.708 RESID 108 (T): CA 60.605 60.605 61.748 -1.143 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.592 -0.517 RESID 109 (S): N 112.536 112.536 116.142 -3.606 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.685 1.210 RESID 109 (S): H 7.060 7.060 7.916 -0.856 RESID 110 (T): N 113.004 113.004 116.829 -3.825 RESID 110 (T): C 175.876 175.876 175.446 0.430 RESID 110 (T): CA 59.162 59.162 61.640 -2.478 RESID 110 (T): CB 70.769 70.769 70.220 0.549 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.698 -2.731 RESID 111 (L): C 178.174 178.174 178.174 0.000 RESID 111 (L): CA 56.860 56.860 58.223 -1.363 RESID 111 (L): CB 39.984 39.984 41.517 -1.533 RESID 111 (L): H 8.741 8.741 8.599 0.142 RESID 112 (Q): N 116.024 116.024 117.829 -1.805 RESID 112 (Q): C 179.694 179.694 177.920 1.774 RESID 112 (Q): CA 59.104 59.104 59.680 -0.576 RESID 112 (Q): CB 26.831 26.831 27.738 -0.907 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.654 2.487 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.351 -0.993 RESID 113 (E): CB 28.283 28.283 28.677 -0.394 RESID 113 (E): H 7.593 7.593 8.472 -0.879 RESID 114 (Q): N 118.198 118.198 119.587 -1.389 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.372 0.211 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.196 -0.263 RESID 115 (I): N 118.448 118.448 120.029 -1.581 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.155 65.155 64.961 0.194 RESID 115 (I): CB 37.279 37.279 37.730 -0.451 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.992 3.310 RESID 116 (G): C 176.050 176.050 176.764 -0.714 RESID 116 (G): CA 46.771 46.771 46.913 -0.142 RESID 116 (G): H 8.091 8.091 8.213 -0.122 RESID 117 (W): N 121.876 121.876 123.442 -1.566 RESID 117 (W): C 178.942 178.942 178.242 0.700 RESID 117 (W): CA 61.621 61.621 59.695 1.926 RESID 117 (W): CB 26.857 26.857 29.311 -2.454 RESID 117 (W): H 8.199 8.199 8.041 0.158 RESID 118 (M): N 116.528 116.528 117.689 -1.161 RESID 118 (M): C 177.384 177.384 177.264 0.120 RESID 118 (M): CA 59.275 59.275 58.846 0.429 RESID 118 (M): CB 33.959 33.959 33.048 0.911 RESID 118 (M): H 8.442 8.442 8.351 0.091 RESID 119 (T): N 105.036 105.036 109.339 -4.303 RESID 119 (T): C 173.698 173.698 174.459 -0.761 RESID 119 (T): CA 60.667 60.667 61.484 -0.817 RESID 119 (T): CB 69.513 69.513 69.632 -0.119 RESID 119 (T): H 7.840 7.840 7.845 -0.005 RESID 120 (H): N 123.828 123.828 123.704 0.124 RESID 120 (H): CA 56.865 56.865 57.194 -0.329 RESID 120 (H): CB 28.064 28.064 31.163 -3.099 RESID 120 (H): H 7.160 7.160 7.751 -0.591 RESID 121 (N): N 119.862 119.862 120.612 -0.750 RESID 121 (N): C 172.676 172.676 174.002 -1.326 RESID 121 (N): CA 48.832 48.832 51.303 -2.471 RESID 121 (N): CB 39.097 39.097 38.426 0.671 RESID 121 (N): H 7.310 7.310 7.939 -0.629 RESID 123 (P): C 177.534 177.534 176.227 1.307 RESID 123 (P): CA 63.741 63.741 63.209 0.532 RESID 123 (P): CB 31.775 31.775 32.202 -0.427 RESID 124 (I): N 122.925 122.925 122.369 0.556 RESID 124 (I): C 176.283 176.283 174.701 1.582 RESID 124 (I): CA 58.730 58.730 58.020 0.710 RESID 124 (I): CB 37.233 37.233 38.374 -1.141 RESID 124 (I): H 8.174 8.174 8.552 -0.378 RESID 125 (P): C 176.868 176.868 176.961 -0.093 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 30.040 -2.258 RESID 126 (V): N 116.272 116.272 119.089 -2.817 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.554 -0.185 RESID 126 (V): CB 29.835 29.835 30.656 -0.821 RESID 126 (V): H 8.968 8.968 8.043 0.925 RESID 127 (G): N 106.453 106.453 108.290 -1.837 RESID 127 (G): C 174.703 174.703 175.634 -0.931 RESID 127 (G): CA 46.759 46.759 47.250 -0.491 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.048 -0.389 RESID 128 (E): C 179.564 179.564 178.793 0.771 RESID 128 (E): CA 57.803 57.803 58.972 -1.169 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.086 1.433 RESID 129 (I): C 176.160 176.160 177.318 -1.158 RESID 129 (I): CA 64.796 64.796 64.963 -0.167 RESID 129 (I): CB 37.048 37.048 37.592 -0.544 RESID 129 (I): H 7.994 7.994 7.939 0.055 RESID 130 (Y): N 117.160 117.160 119.472 -2.312 RESID 130 (Y): C 178.253 178.253 177.086 1.167 RESID 130 (Y): CA 55.169 55.169 59.834 -4.665 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.638 -0.477 RESID 131 (K): N 116.788 116.788 119.502 -2.714 RESID 131 (K): C 177.725 177.725 178.558 -0.833 RESID 131 (K): CA 59.987 59.987 59.773 0.214 RESID 131 (K): CB 31.065 31.065 32.160 -1.095 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.641 -1.615 RESID 132 (R): C 179.174 179.174 178.740 0.434 RESID 132 (R): CA 59.443 59.443 59.566 -0.123 RESID 132 (R): CB 28.352 28.352 30.011 -1.659 RESID 132 (R): H 7.443 7.443 7.770 -0.327 RESID 133 (W): N 122.221 122.221 118.554 3.667 RESID 133 (W): C 178.412 178.412 178.937 -0.525 RESID 133 (W): CA 57.964 57.964 58.836 -0.872 RESID 133 (W): CB 28.473 28.473 28.595 -0.122 RESID 133 (W): H 7.838 7.838 7.542 0.296 RESID 134 (I): N 119.651 119.651 119.999 -0.348 RESID 134 (I): C 178.206 178.206 178.253 -0.047 RESID 134 (I): CA 64.967 64.967 65.773 -0.806 RESID 134 (I): CB 36.899 36.899 37.451 -0.552 RESID 134 (I): H 8.356 8.356 7.904 0.452 RESID 135 (I): N 121.563 121.563 120.004 1.559 RESID 135 (I): C 178.458 178.458 178.071 0.387 RESID 135 (I): CA 65.746 65.746 65.356 0.390 RESID 135 (I): CB 36.587 36.587 37.678 -1.091 RESID 135 (I): H 8.721 8.721 8.115 0.606 RESID 136 (L): N 122.910 122.910 120.904 2.006 RESID 136 (L): C 180.667 180.667 178.823 1.844 RESID 136 (L): CA 58.362 58.362 58.030 0.332 RESID 136 (L): CB 40.278 40.278 41.367 -1.089 RESID 136 (L): H 8.195 8.195 8.206 -0.011 RESID 137 (G): N 108.300 108.300 106.746 1.554 RESID 137 (G): C 175.559 175.559 176.101 -0.542 RESID 137 (G): CA 47.114 47.114 47.133 -0.020 RESID 137 (G): H 8.104 8.104 7.978 0.126 RESID 138 (L): N 123.101 123.101 122.516 0.585 RESID 138 (L): C 178.850 178.850 178.606 0.244 RESID 138 (L): CA 57.568 57.568 57.714 -0.146 RESID 138 (L): CB 40.986 40.986 41.557 -0.571 RESID 138 (L): H 9.333 9.333 8.304 1.029 RESID 139 (N): N 117.852 117.852 117.619 0.233 RESID 139 (N): C 177.742 177.742 177.339 0.403 RESID 139 (N): CA 56.533 56.533 56.496 0.037 RESID 139 (N): CB 38.540 38.540 38.337 0.203 RESID 139 (N): H 8.600 8.600 8.292 0.308 RESID 140 (K): N 119.693 119.693 120.533 -0.840 RESID 140 (K): C 178.941 178.941 179.020 -0.079 RESID 140 (K): CA 59.532 59.532 58.439 1.093 RESID 140 (K): CB 31.590 31.590 31.967 -0.377 RESID 140 (K): H 7.498 7.498 7.537 -0.039 RESID 141 (I): N 120.496 120.496 120.423 0.073 RESID 141 (I): C 178.242 178.242 177.358 0.884 RESID 141 (I): CA 64.715 64.715 65.413 -0.698 RESID 141 (I): CB 37.361 37.361 37.873 -0.512 RESID 141 (I): H 7.830 7.830 7.776 0.054 RESID 142 (V): N 118.907 118.907 120.922 -2.015 RESID 142 (V): C 178.837 178.837 177.893 0.944 RESID 142 (V): CA 65.073 65.073 65.939 -0.866 RESID 142 (V): CB 30.815 30.815 31.990 -1.175 RESID 142 (V): H 8.405 8.405 8.135 0.270 RESID 143 (R): N 118.053 118.053 118.760 -0.707 RESID 143 (R): C 177.905 177.905 178.236 -0.331 RESID 143 (R): CA 57.985 57.985 58.876 -0.891 RESID 143 (R): CB 29.022 29.022 30.451 -1.429 RESID 143 (R): H 7.497 7.497 8.110 -0.613 RESID 144 (M): N 117.938 117.938 119.101 -1.163 RESID 144 (M): C 177.038 177.038 176.508 0.530 RESID 144 (M): CA 57.002 57.002 58.235 -1.233 RESID 144 (M): CB 31.937 31.937 33.895 -1.958 RESID 144 (M): H 7.794 7.794 7.758 0.036 RESID 145 (Y): N 117.996 117.996 118.852 -0.856 RESID 145 (Y): C 175.823 175.823 175.310 0.513 RESID 145 (Y): CA 58.392 58.392 58.884 -0.492 RESID 145 (Y): CB 38.055 38.055 35.099 2.957 RESID 145 (Y): H 7.957 7.957 8.088 -0.131 RESID 146 (S): N 117.703 117.703 117.625 0.078 RESID 146 (S): CA 55.843 55.843 58.224 -2.381 RESID 146 (S): CB 62.819 62.819 63.620 -0.801 RESID 146 (S): H 7.816 7.816 8.510 -0.694 RESID 147 (P): C 177.307 177.307 175.612 1.695 RESID 147 (P): CA 62.982 62.982 63.908 -0.926 RESID 147 (P): CB 31.105 31.105 31.874 -0.769 RESID 148 (T): N 114.189 114.189 112.881 1.308 RESID 148 (T): C 174.384 174.384 173.297 1.087 RESID 148 (T): CA 61.754 61.754 60.898 0.857 RESID 148 (T): CB 69.126 69.126 70.399 -1.273 RESID 148 (T): H 8.243 8.243 7.834 0.409 RESID 149 (S): N 118.039 118.039 118.215 -0.176 RESID 149 (S): C 176.049 176.049 172.512 3.537 RESID 149 (S): CA 57.084 57.084 58.701 -1.617 RESID 149 (S): CB 63.773 63.773 63.320 0.453 RESID 149 (S): H 8.209 8.209 8.612 -0.403 RESID 150 (I): N 123.218 123.218 122.994 0.224 RESID 150 (I): C 175.838 175.838 174.984 0.854 RESID 150 (I): CA 61.409 61.409 61.729 -0.320 RESID 150 (I): CB 37.304 37.304 37.794 -0.490 RESID 150 (I): H 8.462 8.462 8.328 0.134 RESID 151 (L): N 120.025 120.025 123.855 -3.830 RESID 151 (L): C 177.716 177.716 176.854 0.862 RESID 151 (L): CA 56.064 56.064 57.382 -1.318 RESID 151 (L): CB 40.557 40.557 41.622 -1.065 RESID 151 (L): H 7.571 7.571 8.341 -0.770 RESID 152 (D): N 116.908 116.908 115.082 1.826 RESID 152 (D): C 175.895 175.895 175.707 0.188 RESID 152 (D): CA 53.746 53.746 53.258 0.488 RESID 152 (D): CB 41.286 41.286 40.152 1.134 RESID 152 (D): H 7.630 7.630 8.512 -0.882 RESID 153 (I): N 122.319 122.319 123.924 -1.605 RESID 153 (I): C 173.853 173.853 174.809 -0.956 RESID 153 (I): CA 59.638 59.638 60.852 -1.214 RESID 153 (I): CB 34.747 34.747 35.789 -1.042 RESID 153 (I): H 7.403 7.403 7.498 -0.095 RESID 154 (R): N 124.387 124.387 126.159 -1.772 RESID 154 (R): C 175.827 175.827 175.111 0.716 RESID 154 (R): CA 53.765 53.765 53.964 -0.199 RESID 154 (R): CB 31.680 31.680 32.737 -1.057 RESID 154 (R): H 8.139 8.139 7.888 0.251 RESID 155 (Q): N 127.249 127.249 125.563 1.686 RESID 155 (Q): C 177.138 177.138 176.297 0.841 RESID 155 (Q): CA 55.402 55.402 56.209 -0.807 RESID 155 (Q): CB 26.369 26.369 29.042 -2.673 RESID 155 (Q): H 7.672 7.672 7.684 -0.012 RESID 156 (G): N 116.938 116.938 113.558 3.380 RESID 156 (G): C 173.487 173.487 174.864 -1.377 RESID 156 (G): CA 44.636 44.636 43.390 1.246 RESID 156 (G): H 9.758 9.758 9.003 0.755 RESID 157 (P): C 177.032 177.032 177.517 -0.485 RESID 157 (P): CA 65.230 65.230 64.688 0.542 RESID 157 (P): CB 29.734 29.734 32.166 -2.432 RESID 158 (K): N 115.461 115.461 117.084 -1.623 RESID 158 (K): C 175.647 175.647 175.820 -0.173 RESID 158 (K): CA 53.583 53.583 55.261 -1.678 RESID 158 (K): CB 31.253 31.253 33.159 -1.906 RESID 158 (K): H 8.450 8.450 8.006 0.444 RESID 159 (E): N 126.095 126.095 121.587 4.508 RESID 159 (E): C 174.613 174.613 174.837 -0.224 RESID 159 (E): CA 53.043 53.043 53.690 -0.647 RESID 159 (E): CB 30.960 30.960 30.337 0.623 RESID 159 (E): H 6.953 6.953 7.572 -0.619 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.224 -0.243 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 124.887 3.400 RESID 161 (F): C 176.802 176.802 176.926 -0.124 RESID 161 (F): CA 62.535 62.535 62.384 0.151 RESID 161 (F): CB 38.448 38.448 39.755 -1.307 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.445 -1.433 RESID 162 (R): C 177.306 177.306 177.811 -0.505 RESID 162 (R): CA 59.309 59.309 59.083 0.226 RESID 162 (R): CB 28.973 28.973 29.000 -0.027 RESID 162 (R): H 8.971 8.971 8.285 0.686 RESID 163 (D): N 119.311 119.311 120.303 -0.992 RESID 163 (D): C 178.200 178.200 177.693 0.507 RESID 163 (D): CA 56.674 56.674 56.529 0.145 RESID 163 (D): CB 39.404 39.404 40.736 -1.332 RESID 163 (D): H 6.904 6.904 7.735 -0.831 RESID 164 (Y): N 124.751 124.751 121.782 2.969 RESID 164 (Y): C 175.827 175.827 177.608 -1.781 RESID 164 (Y): CA 59.022 59.022 60.878 -1.856 RESID 164 (Y): CB 37.334 37.334 38.219 -0.885 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.893 1.558 RESID 165 (V): C 177.809 177.809 177.698 0.111 RESID 165 (V): CA 65.890 65.890 66.798 -0.908 RESID 165 (V): CB 30.516 30.516 31.087 -0.571 RESID 165 (V): H 8.199 8.199 7.973 0.226 RESID 166 (D): N 117.911 117.911 119.440 -1.529 RESID 166 (D): C 178.810 178.810 178.590 0.220 RESID 166 (D): CA 57.211 57.211 57.390 -0.179 RESID 166 (D): CB 40.419 40.419 40.592 -0.173 RESID 166 (D): H 7.436 7.436 7.763 -0.327 RESID 167 (R): N 119.417 119.417 119.482 -0.065 RESID 167 (R): C 178.956 178.956 178.673 0.283 RESID 167 (R): CA 59.500 59.500 59.011 0.489 RESID 167 (R): CB 29.748 29.748 29.825 -0.077 RESID 167 (R): H 7.846 7.846 7.921 -0.075 RESID 168 (F): N 124.802 124.802 121.456 3.346 RESID 168 (F): C 177.173 177.173 177.053 0.120 RESID 168 (F): CA 61.738 61.738 61.943 -0.205 RESID 168 (F): CB 38.397 38.397 38.791 -0.395 RESID 168 (F): H 8.937 8.937 8.565 0.372 RESID 169 (Y): N 116.773 116.773 119.528 -2.755 RESID 169 (Y): C 178.933 178.933 177.332 1.601 RESID 169 (Y): CA 62.795 62.795 61.792 1.003 RESID 169 (Y): CB 36.463 36.463 38.594 -2.131 RESID 169 (Y): H 8.588 8.588 8.721 -0.133 RESID 170 (K): N 121.137 121.137 119.605 1.532 RESID 170 (K): C 179.460 179.460 178.969 0.491 RESID 170 (K): CA 59.469 59.469 59.864 -0.395 RESID 170 (K): CB 31.416 31.416 32.316 -0.900 RESID 170 (K): H 8.188 8.188 8.347 -0.159 RESID 171 (T): N 117.164 117.164 116.041 1.123 RESID 171 (T): C 175.757 175.757 176.174 -0.417 RESID 171 (T): CA 65.985 65.985 66.200 -0.215 RESID 171 (T): CB 67.866 67.866 68.671 -0.805 RESID 171 (T): H 7.593 7.593 7.911 -0.318 RESID 172 (L): N 122.652 122.652 122.538 0.114 RESID 172 (L): C 178.272 178.272 178.070 0.202 RESID 172 (L): CA 57.093 57.093 57.485 -0.392 RESID 172 (L): CB 41.061 41.061 41.418 -0.357 RESID 172 (L): H 7.822 7.822 8.068 -0.246 RESID 173 (R): N 116.836 116.836 117.824 -0.988 RESID 173 (R): C 177.861 177.861 177.675 0.186 RESID 173 (R): CA 57.454 57.454 58.050 -0.596 RESID 173 (R): CB 28.836 28.836 29.571 -0.735 RESID 173 (R): H 7.868 7.868 7.912 -0.044 RESID 174 (A): N 122.072 122.072 118.841 3.231 RESID 174 (A): C 178.754 178.754 177.267 1.487 RESID 174 (A): CA 53.140 53.140 52.282 0.857 RESID 174 (A): CB 17.696 17.696 19.129 -1.433 RESID 174 (A): H 7.502 7.502 7.237 0.265 RESID 175 (E): N 118.608 118.608 119.254 -0.646 RESID 175 (E): CA 56.862 56.862 55.602 1.260 RESID 175 (E): CB 29.061 29.061 30.492 -1.431 RESID 175 (E): H 7.891 7.891 7.377 0.514 RESID 176 (Q): C 176.010 176.010 174.582 1.428 RESID 176 (Q): CA 55.871 55.871 54.623 1.248 RESID 176 (Q): CB 27.612 27.612 26.898 0.714 RESID 177 (A): N 123.211 123.211 125.593 -2.382 RESID 177 (A): C 177.935 177.935 175.788 2.147 RESID 177 (A): CA 52.492 52.492 50.757 1.735 RESID 177 (A): CB 18.267 18.267 21.429 -3.162 RESID 177 (A): H 7.910 7.910 7.804 0.106 RESID 178 (S): N 114.405 114.405 114.788 -0.383 RESID 178 (S): C 174.829 174.829 176.071 -1.242 RESID 178 (S): CA 57.818 57.818 58.105 -0.287 RESID 178 (S): CB 63.324 63.324 64.367 -1.042 RESID 178 (S): H 8.050 8.050 8.558 -0.508 RESID 179 (Q): N 121.601 121.601 123.493 -1.892 RESID 179 (Q): CA 56.477 56.477 59.495 -3.018 RESID 179 (Q): CB 28.612 28.612 28.580 0.032 RESID 179 (Q): H 8.387 8.387 8.787 -0.400 RESID 182 (K): C 177.038 177.038 178.808 -1.770 RESID 183 (N): N 119.440 119.440 118.891 0.549 RESID 183 (N): C 175.535 175.535 177.089 -1.554 RESID 183 (N): CA 53.510 53.510 56.049 -2.539 RESID 183 (N): CB 38.063 38.063 38.270 -0.207 RESID 183 (N): H 8.361 8.361 8.267 0.094 RESID 184 (A): N 123.874 123.874 122.124 1.750 RESID 184 (A): C 178.395 178.395 179.462 -1.067 RESID 184 (A): CA 53.252 53.252 55.097 -1.845 RESID 184 (A): CB 18.013 18.013 18.314 -0.301 RESID 184 (A): H 8.113 8.113 7.614 0.499 RESID 185 (A): N 122.374 122.374 121.252 1.122 RESID 185 (A): C 179.011 179.011 179.389 -0.378 RESID 185 (A): CA 52.991 52.991 55.588 -2.597 RESID 185 (A): CB 17.509 17.509 18.450 -0.941 RESID 185 (A): H 8.228 8.228 7.849 0.379 RESID 186 (T): N 114.868 114.868 111.382 3.486 RESID 186 (T): C 175.524 175.524 176.586 -1.062 RESID 186 (T): CA 64.805 64.805 65.896 -1.091 RESID 186 (T): CB 68.599 68.599 68.809 -0.210 RESID 186 (T): H 8.065 8.065 8.010 0.055 RESID 187 (E): N 120.429 120.429 121.074 -0.645 RESID 187 (E): C 177.966 177.966 177.778 0.188 RESID 187 (E): CA 59.121 59.121 58.619 0.502 RESID 187 (E): CB 28.388 28.388 30.296 -1.908 RESID 187 (E): H 8.501 8.501 8.155 0.346 RESID 188 (T): N 113.138 113.138 110.001 3.137 RESID 188 (T): C 176.432 176.432 175.881 0.551 RESID 188 (T): CA 64.518 64.518 63.375 1.143 RESID 188 (T): CB 68.412 68.412 70.470 -2.058 RESID 188 (T): H 7.655 7.655 8.187 -0.532 RESID 189 (L): N 123.675 123.675 124.851 -1.176 RESID 189 (L): C 177.464 177.464 177.737 -0.273 RESID 189 (L): CA 57.020 57.020 57.943 -0.923 RESID 189 (L): CB 41.061 41.061 41.751 -0.690 RESID 189 (L): H 7.774 7.774 7.786 -0.012 RESID 190 (L): N 119.986 119.986 119.369 0.617 RESID 190 (L): C 180.380 180.380 177.895 2.485 RESID 190 (L): CA 57.020 57.020 57.358 -0.338 RESID 190 (L): CB 40.622 40.622 41.233 -0.611 RESID 190 (L): H 7.555 7.555 7.637 -0.082 RESID 191 (V): N 117.204 117.204 114.644 2.560 RESID 191 (V): C 177.419 177.419 178.824 -1.405 RESID 191 (V): CA 65.633 65.633 65.389 0.244 RESID 191 (V): CB 30.956 30.956 31.707 -0.752 RESID 191 (V): H 7.362 7.362 7.448 -0.086 RESID 192 (Q): N 117.410 117.410 121.357 -3.947 RESID 192 (Q): C 177.688 177.688 177.712 -0.024 RESID 192 (Q): CA 58.390 58.390 58.567 -0.177 RESID 192 (Q): CB 27.993 27.993 28.630 -0.637 RESID 192 (Q): H 7.833 7.833 8.579 -0.746 RESID 193 (N): N 115.828 115.828 115.262 0.566 RESID 193 (N): C 174.885 174.885 173.974 0.911 RESID 193 (N): CA 52.412 52.412 52.790 -0.378 RESID 193 (N): CB 37.762 37.762 39.204 -1.442 RESID 193 (N): H 7.754 7.754 8.453 -0.699 RESID 194 (A): N 124.973 124.973 122.610 2.363 RESID 194 (A): C 175.707 175.707 176.816 -1.109 RESID 194 (A): CA 51.299 51.299 51.938 -0.639 RESID 194 (A): CB 17.899 17.899 19.640 -1.742 RESID 194 (A): H 7.223 7.223 7.475 -0.252 RESID 195 (N): N 119.681 119.681 119.665 0.016 RESID 195 (N): C 172.979 172.979 175.352 -2.373 RESID 195 (N): CA 50.977 50.977 52.159 -1.182 RESID 195 (N): CB 34.826 34.826 37.548 -2.723 RESID 195 (N): H 8.998 8.998 8.218 0.780 RESID 196 (P): C 178.957 178.957 178.171 0.786 RESID 196 (P): CA 66.313 66.313 66.063 0.250 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.445 -0.473 RESID 197 (D): C 179.114 179.114 178.346 0.768 RESID 197 (D): CA 56.882 56.882 56.290 0.592 RESID 197 (D): CB 40.323 40.323 40.711 -0.387 RESID 197 (D): H 7.626 7.626 8.911 -1.285 RESID 198 (C): N 116.920 116.920 120.098 -3.178 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.561 1.551 RESID 198 (C): CB 27.065 27.065 27.713 -0.648 RESID 198 (C): H 8.484 8.484 8.262 0.222 RESID 199 (K): N 122.047 122.047 121.157 0.890 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.598 0.805 RESID 200 (T): N 113.368 113.368 112.651 0.717 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.428 -1.256 RESID 202 (L): C 180.658 180.658 178.972 1.686 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.434 -0.447 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.413 0.951 RESID 203 (K): C 178.347 178.347 177.104 1.243 RESID 203 (K): CA 58.297 58.297 57.906 0.391 RESID 203 (K): CB 30.704 30.704 32.574 -1.870 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.030 -0.521 RESID 204 (A): C 178.811 178.811 177.607 1.204 RESID 204 (A): CA 52.929 52.929 51.779 1.149 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.265 -1.699 RESID 205 (L): C 178.468 178.468 177.486 0.982 RESID 205 (L): CA 55.890 55.890 54.116 1.774 RESID 205 (L): CB 41.396 41.396 42.806 -1.410 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.536 -2.559 RESID 206 (G): C 171.732 171.732 175.018 -3.286 RESID 206 (G): CA 43.912 43.912 44.320 -0.408 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.982 3.008 RESID 208 (G): C 174.548 174.548 173.579 0.969 RESID 208 (G): CA 44.911 44.911 44.447 0.464 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 124.905 -1.234 RESID 209 (A): C 177.737 177.737 177.459 0.278 RESID 209 (A): CA 52.003 52.003 52.460 -0.457 RESID 209 (A): CB 18.649 18.649 19.464 -0.815 RESID 209 (A): H 7.060 7.060 7.809 -0.749 RESID 210 (T): N 113.573 113.573 118.747 -5.174 RESID 210 (T): C 175.876 175.876 175.911 -0.035 RESID 210 (T): CA 59.969 59.969 61.239 -1.270 RESID 210 (T): CB 70.921 70.921 70.070 0.850 RESID 210 (T): H 8.509 8.509 7.816 0.693 RESID 211 (L): N 122.818 122.818 125.304 -2.486 RESID 211 (L): C 179.156 179.156 178.384 0.772 RESID 211 (L): CA 57.717 57.717 58.506 -0.789 RESID 211 (L): CB 40.094 40.094 41.634 -1.540 RESID 211 (L): H 8.808 8.808 8.768 0.040 RESID 212 (E): N 117.954 117.954 118.419 -0.465 RESID 212 (E): C 179.562 179.562 178.994 0.568 RESID 212 (E): CA 59.912 59.912 60.082 -0.170 RESID 212 (E): CB 28.175 28.175 28.827 -0.652 RESID 212 (E): H 8.486 8.486 8.946 -0.460 RESID 213 (E): N 120.923 120.923 119.156 1.767 RESID 213 (E): C 180.145 180.145 179.216 0.929 RESID 213 (E): CA 59.008 59.008 59.336 -0.328 RESID 213 (E): CB 28.702 28.702 29.324 -0.622 RESID 213 (E): H 7.686 7.686 7.442 0.244 RESID 214 (M): N 120.367 120.367 119.092 1.275 RESID 214 (M): C 177.479 177.479 178.406 -0.927 RESID 214 (M): CA 59.799 59.799 59.769 0.030 RESID 214 (M): CB 32.189 32.189 32.684 -0.495 RESID 214 (M): H 8.438 8.438 8.439 -0.001 RESID 215 (M): N 117.265 117.265 119.313 -2.048 RESID 215 (M): C 179.727 179.727 178.180 1.547 RESID 215 (M): CA 58.940 58.940 58.506 0.434 RESID 215 (M): CB 31.807 31.807 32.078 -0.271 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 115.192 1.873 RESID 216 (T): C 176.723 176.723 177.238 -0.515 RESID 216 (T): CA 66.075 66.075 66.681 -0.606 RESID 216 (T): CB 68.120 68.120 68.660 -0.540 RESID 216 (T): H 8.238 8.238 8.004 0.234 RESID 217 (A): N 123.284 123.284 124.563 -1.279 RESID 217 (A): C 179.598 179.598 178.604 0.994 RESID 217 (A): CA 54.428 54.428 54.434 -0.007 RESID 217 (A): CB 18.026 18.026 18.528 -0.502 RESID 217 (A): H 7.900 7.900 8.175 -0.275 RESID 218 (C): N 111.318 111.318 116.328 -5.010 RESID 218 (C): C 175.569 175.569 174.059 1.510 RESID 218 (C): CA 59.945 59.945 57.890 2.055 RESID 218 (C): CB 27.627 27.627 28.181 -0.554 RESID 218 (C): H 7.318 7.318 7.664 -0.346 RESID 219 (Q): N 122.549 122.549 121.476 1.073 RESID 219 (Q): C 176.515 176.515 176.301 0.214 RESID 219 (Q): CA 57.863 57.863 57.308 0.555 RESID 219 (Q): CB 27.685 27.685 28.914 -1.229 RESID 219 (Q): H 7.437 7.437 7.430 0.007 RESID 220 (G): N 110.115 110.115 113.921 -3.806 RESID 220 (G): C 174.546 174.546 174.044 0.502 RESID 220 (G): CA 44.931 44.931 45.425 -0.494 RESID 220 (G): H 8.555 8.555 8.696 -0.141 N HA C CA CB H RESID 3 (V): -0.387 ----- -0.288 -1.839 -2.153 -0.105 RESID 4 (Q): 0.744 ----- 1.017 0.138 -0.818 -0.258 RESID 5 (N): 0.991 ----- 0.021 -3.443 -0.927 0.034 RESID 6 (L): -2.881 ----- 1.383 -0.242 -1.431 -0.469 RESID 7 (Q): -1.572 ----- -0.095 0.272 -0.441 -0.454 RESID 8 (G): 0.666 ----- 0.240 -0.065 ----- 0.466 RESID 9 (Q): 1.036 ----- -0.325 -1.201 -0.671 -0.183 RESID 10 (M): -1.516 ----- -0.060 -0.612 -0.672 -0.213 RESID 11 (V): -3.605 ----- -0.060 0.288 -1.633 0.049 RESID 12 (H): -1.271 ----- ----- 0.747 0.934 0.140 RESID 13 (Q): -0.888 ----- -0.018 -0.446 0.602 0.164 RESID 14 (A): -2.943 ----- 0.119 -0.545 -1.585 -0.104 RESID 15 (I): -0.337 ----- -1.865 -0.255 -0.674 -0.256 RESID 16 (S): 1.216 ----- -0.008 -0.864 -1.181 -0.023 RESID 17 (P): ----- ----- 0.539 -0.402 -0.710 ----- RESID 18 (R): -0.111 ----- 0.739 -0.200 -0.732 0.252 RESID 19 (T): 1.233 ----- -0.764 -1.152 -0.726 0.224 RESID 20 (L): 0.037 ----- -0.282 -0.774 -1.269 -0.456 RESID 21 (N): -1.270 ----- -0.111 -0.913 -0.549 0.181 RESID 22 (A): -1.226 ----- ----- -0.692 -0.719 -0.342 RESID 23 (W): ----- ----- -2.210 -2.081 -0.549 ----- RESID 24 (V): 0.076 ----- 0.419 0.012 -0.551 0.084 RESID 25 (K): -3.463 ----- 0.039 -1.038 -1.542 0.174 RESID 26 (V): ----- ----- -0.368 -1.187 ----- ----- RESID 27 (V): 1.648 ----- 1.228 -0.849 -0.919 -0.150 RESID 28 (E): 1.000 ----- -0.655 -0.523 -0.557 0.589 RESID 29 (E): -2.170 ----- -0.386 -0.086 -0.363 -0.044 RESID 30 (K): -4.138 ----- 0.943 0.895 1.532 -0.019 RESID 31 (A): 0.018 ----- -3.137 -2.135 -1.888 0.365 RESID 32 (F): -0.088 ----- 0.449 2.822 -1.548 -0.337 RESID 33 (S): -4.966 ----- -1.430 0.266 -0.251 -0.349 RESID 34 (P): ----- ----- 0.207 0.352 -0.993 ----- RESID 35 (E): 0.500 ----- -1.167 -0.651 0.300 -0.254 RESID 36 (V): -2.537 ----- -1.156 -1.507 -0.523 0.166 RESID 37 (I): -0.927 ----- 0.411 0.038 -1.423 -0.076 RESID 38 (P): ----- ----- 1.348 -1.044 -1.758 ----- RESID 39 (M): -0.793 ----- -1.086 -0.058 -0.771 -0.583 RESID 40 (F): -0.089 ----- 1.444 -0.150 -1.223 -0.135 RESID 41 (S): 0.240 ----- 0.349 1.141 ----- 0.333 RESID 42 (A): -0.285 ----- 0.126 -0.282 -1.454 0.278 RESID 44 (S): 0.276 ----- 0.551 -0.051 -0.262 -0.194 RESID 45 (E): 1.932 ----- 0.562 0.201 -1.241 -0.173 RESID 46 (G): 3.516 ----- 0.568 0.179 ----- 0.637 RESID 47 (A): -4.629 ----- 1.212 0.665 -0.173 -0.085 RESID 48 (T): -6.614 ----- -0.111 -0.677 0.581 0.634 RESID 49 (P): ----- ----- -1.528 0.423 -1.930 ----- RESID 50 (Q): -0.893 ----- 0.946 0.677 0.098 -0.016 RESID 51 (D): 0.031 ----- -0.809 -0.109 0.144 0.198 RESID 52 (L): 0.410 ----- -0.007 -0.413 -2.297 -0.271 RESID 53 (N): 0.745 ----- 0.524 -0.086 -1.736 0.216 RESID 54 (T): 2.154 ----- 0.242 -0.108 -1.196 0.360 RESID 55 (M): 0.092 ----- 0.090 0.375 -0.447 -0.077 RESID 56 (L): 0.054 ----- -0.108 -0.471 -1.183 0.472 RESID 57 (N): -1.023 ----- -0.236 -1.555 -1.169 -0.183 RESID 58 (T): -3.273 ----- -0.969 -1.622 -0.156 -0.344 RESID 59 (V): 5.057 ----- -0.993 2.055 -1.274 -0.201 RESID 60 (G): 2.644 ----- -0.845 -2.363 ----- 0.638 RESID 61 (G): 0.489 ----- -1.483 -1.092 ----- -0.188 RESID 62 (H): -2.506 ----- ----- -1.168 0.671 0.398 RESID 63 (Q): -4.887 ----- 1.046 0.322 -1.494 0.348 RESID 64 (A): -0.261 ----- 1.330 -0.567 -1.252 0.094 RESID 65 (A): 0.796 ----- -0.075 -0.359 -0.686 -0.170 RESID 66 (M): -3.016 ----- 1.389 -2.780 -2.891 -0.152 RESID 67 (Q): 1.264 ----- 0.171 -0.778 -1.948 -0.072 RESID 68 (M): 1.003 ----- 0.755 0.644 -0.175 -0.178 RESID 69 (L): 3.226 ----- -0.467 0.518 -0.422 -0.172 RESID 70 (K): -0.669 ----- 0.150 -0.852 -1.458 -0.040 RESID 71 (E): 1.294 ----- 0.116 -0.075 -0.816 0.231 RESID 72 (T): 0.353 ----- -0.528 -0.396 -0.575 0.072 RESID 73 (I): 0.947 ----- -0.737 -0.694 -0.872 -0.247 RESID 74 (N): -0.687 ----- 1.195 -0.956 -1.324 -0.361 RESID 75 (E): 2.117 ----- 0.773 -0.611 -1.052 0.062 RESID 76 (E): 2.141 ----- 0.962 -0.669 -2.297 -0.008 RESID 77 (A): 3.026 ----- -0.695 -0.435 -1.342 0.306 RESID 78 (A): -0.507 ----- 1.128 -0.406 -1.472 -0.239 RESID 79 (E): 1.987 ----- 0.124 -0.843 -1.251 -0.036 RESID 80 (W): -1.385 ----- 1.718 0.587 -0.779 -0.439 RESID 81 (D): 1.043 ----- 0.195 0.255 -1.425 -0.013 RESID 82 (R): 2.342 ----- -0.447 0.520 -0.426 0.377 RESID 83 (L): -0.545 ----- -0.450 -1.742 -0.795 -0.165 RESID 84 (H): 1.704 ----- ----- -0.033 -2.196 -0.090 RESID 85 (P): ----- ----- 0.415 0.231 -1.266 ----- RESID 86 (V): 1.032 ----- 0.929 -0.921 -0.256 -0.125 RESID 87 (H): -0.139 ----- ----- -0.104 -1.665 0.292 RESID 88 (A): -0.562 ----- -0.409 -0.688 -1.061 -0.089 RESID 89 (G): 0.350 ----- -1.703 -0.112 ----- -0.265 RESID 90 (P): ----- ----- 0.764 -0.078 -1.251 ----- RESID 91 (I): 0.100 ----- -0.340 -0.039 -0.196 0.041 RESID 92 (A): 0.157 ----- -1.896 -0.865 -1.446 -0.101 RESID 93 (P): ----- ----- 0.989 -0.880 -1.246 ----- RESID 94 (G): 8.585 ----- 0.255 -0.057 ----- 0.479 RESID 95 (Q): 1.534 ----- 0.080 -0.134 -2.474 -0.104 RESID 96 (M): 1.342 ----- 0.625 0.042 -1.624 0.023 RESID 97 (R): -2.973 ----- -0.978 -1.713 -2.360 0.084 RESID 98 (E): -1.541 ----- -0.492 -1.039 -0.904 -0.095 RESID 99 (P): ----- ----- 0.775 0.199 ----- ----- RESID 100 (R): 1.625 ----- 0.013 -2.376 -2.137 1.042 RESID 101 (G): 7.897 ----- -0.005 0.651 ----- 2.320 RESID 102 (S): -0.458 ----- 1.123 -0.706 -1.002 0.773 RESID 103 (D): -0.456 ----- 1.729 -0.601 0.242 -0.040 RESID 104 (I): 7.083 ----- -3.791 1.309 -1.701 -0.068 RESID 105 (A): -5.694 ----- -0.321 -1.527 -1.545 -0.642 RESID 106 (G): -4.331 ----- -1.766 -0.813 ----- -0.365 RESID 107 (T): -1.352 ----- 1.227 -1.473 -0.745 0.235 RESID 108 (T): -5.413 ----- -0.708 -1.143 -0.908 -0.517 RESID 109 (S): -3.606 ----- 0.912 -3.588 1.210 -0.856 RESID 110 (T): -3.825 ----- 0.430 -2.478 0.549 0.458 RESID 111 (L): -2.731 ----- 0.000 -1.363 -1.533 0.142 RESID 112 (Q): -1.805 ----- 1.774 -0.576 -0.907 -0.644 RESID 113 (E): 2.487 ----- -1.293 -0.993 -0.394 -0.879 RESID 114 (Q): -1.389 ----- -0.534 0.211 -1.973 -0.263 RESID 115 (I): -1.581 ----- 1.404 0.194 -0.451 -0.071 RESID 116 (G): 3.310 ----- -0.714 -0.142 ----- -0.122 RESID 117 (W): -1.566 ----- 0.700 1.926 -2.454 0.158 RESID 118 (M): -1.161 ----- 0.120 0.429 0.911 0.091 RESID 119 (T): -4.303 ----- -0.761 -0.817 -0.119 -0.005 RESID 120 (H): 0.124 ----- ----- -0.329 -3.099 -0.591 RESID 121 (N): -0.750 ----- -1.326 -2.471 0.671 -0.629 RESID 123 (P): ----- ----- 1.307 0.532 -0.427 ----- RESID 124 (I): 0.556 ----- 1.582 0.710 -1.141 -0.378 RESID 125 (P): ----- ----- -0.093 0.384 -2.258 ----- RESID 126 (V): -2.817 ----- -0.636 -0.185 -0.821 0.925 RESID 127 (G): -1.837 ----- -0.931 -0.491 ----- -0.708 RESID 128 (E): -0.389 ----- 0.771 -1.169 -1.053 -0.082 RESID 129 (I): 1.433 ----- -1.158 -0.167 -0.544 0.055 RESID 130 (Y): -2.312 ----- 1.167 -4.665 -1.961 -0.477 RESID 131 (K): -2.714 ----- -0.833 0.214 -1.095 0.075 RESID 132 (R): -1.615 ----- 0.434 -0.123 -1.659 -0.327 RESID 133 (W): 3.667 ----- -0.525 -0.872 -0.122 0.296 RESID 134 (I): -0.348 ----- -0.047 -0.806 -0.552 0.452 RESID 135 (I): 1.559 ----- 0.387 0.390 -1.091 0.606 RESID 136 (L): 2.006 ----- 1.844 0.332 -1.089 -0.011 RESID 137 (G): 1.554 ----- -0.542 -0.020 ----- 0.126 RESID 138 (L): 0.585 ----- 0.244 -0.146 -0.571 1.029 RESID 139 (N): 0.233 ----- 0.403 0.037 0.203 0.308 RESID 140 (K): -0.840 ----- -0.079 1.093 -0.377 -0.039 RESID 141 (I): 0.073 ----- 0.884 -0.698 -0.512 0.054 RESID 142 (V): -2.015 ----- 0.944 -0.866 -1.175 0.270 RESID 143 (R): -0.707 ----- -0.331 -0.891 -1.429 -0.613 RESID 144 (M): -1.163 ----- 0.530 -1.233 -1.958 0.036 RESID 145 (Y): -0.856 ----- 0.513 -0.492 2.957 -0.131 RESID 146 (S): 0.078 ----- ----- -2.381 -0.801 -0.694 RESID 147 (P): ----- ----- 1.695 -0.926 -0.769 ----- RESID 148 (T): 1.308 ----- 1.087 0.857 -1.273 0.409 RESID 149 (S): -0.176 ----- 3.537 -1.617 0.453 -0.403 RESID 150 (I): 0.224 ----- 0.854 -0.320 -0.490 0.134 RESID 151 (L): -3.830 ----- 0.862 -1.318 -1.065 -0.770 RESID 152 (D): 1.826 ----- 0.188 0.488 1.134 -0.882 RESID 153 (I): -1.605 ----- -0.956 -1.214 -1.042 -0.095 RESID 154 (R): -1.772 ----- 0.716 -0.199 -1.057 0.251 RESID 155 (Q): 1.686 ----- 0.841 -0.807 -2.673 -0.012 RESID 156 (G): 3.380 ----- -1.377 1.246 ----- 0.755 RESID 157 (P): ----- ----- -0.485 0.542 -2.432 ----- RESID 158 (K): -1.623 ----- -0.173 -1.678 -1.906 0.444 RESID 159 (E): 4.508 ----- -0.224 -0.647 0.623 -0.619 RESID 160 (P): ----- ----- 0.597 -0.243 -0.570 ----- RESID 161 (F): 3.400 ----- -0.124 0.151 -1.307 0.227 RESID 162 (R): -1.433 ----- -0.505 0.226 -0.027 0.686 RESID 163 (D): -0.992 ----- 0.507 0.145 -1.332 -0.831 RESID 164 (Y): 2.969 ----- -1.781 -1.856 -0.885 -0.078 RESID 165 (V): 1.558 ----- 0.111 -0.908 -0.571 0.226 RESID 166 (D): -1.529 ----- 0.220 -0.179 -0.173 -0.327 RESID 167 (R): -0.065 ----- 0.283 0.489 -0.077 -0.075 RESID 168 (F): 3.346 ----- 0.120 -0.205 -0.395 0.372 RESID 169 (Y): -2.755 ----- 1.601 1.003 -2.131 -0.133 RESID 170 (K): 1.532 ----- 0.491 -0.395 -0.900 -0.159 RESID 171 (T): 1.123 ----- -0.417 -0.215 -0.805 -0.318 RESID 172 (L): 0.114 ----- 0.202 -0.392 -0.357 -0.246 RESID 173 (R): -0.988 ----- 0.186 -0.596 -0.735 -0.044 RESID 174 (A): 3.231 ----- 1.487 0.857 -1.433 0.265 RESID 175 (E): -0.646 ----- ----- 1.260 -1.431 0.514 RESID 176 (Q): ----- ----- 1.428 1.248 0.714 ----- RESID 177 (A): -2.382 ----- 2.147 1.735 -3.162 0.106 RESID 178 (S): -0.383 ----- -1.242 -0.287 -1.042 -0.508 RESID 179 (Q): -1.892 ----- ----- -3.018 0.032 -0.400 RESID 182 (K): ----- ----- -1.770 ----- ----- ----- RESID 183 (N): 0.549 ----- -1.554 -2.539 -0.207 0.094 RESID 184 (A): 1.750 ----- -1.067 -1.845 -0.301 0.499 RESID 185 (A): 1.122 ----- -0.378 -2.597 -0.941 0.379 RESID 186 (T): 3.486 ----- -1.062 -1.091 -0.210 0.055 RESID 187 (E): -0.645 ----- 0.188 0.502 -1.908 0.346 RESID 188 (T): 3.137 ----- 0.551 1.143 -2.058 -0.532 RESID 189 (L): -1.176 ----- -0.273 -0.923 -0.690 -0.012 RESID 190 (L): 0.617 ----- 2.485 -0.338 -0.611 -0.082 RESID 191 (V): 2.560 ----- -1.405 0.244 -0.752 -0.086 RESID 192 (Q): -3.947 ----- -0.024 -0.177 -0.637 -0.746 RESID 193 (N): 0.566 ----- 0.911 -0.378 -1.442 -0.699 RESID 194 (A): 2.363 ----- -1.109 -0.639 -1.742 -0.252 RESID 195 (N): 0.016 ----- -2.373 -1.182 -2.723 0.780 RESID 196 (P): ----- ----- 0.786 0.250 -0.611 ----- RESID 197 (D): -0.473 ----- 0.768 0.592 -0.387 -1.285 RESID 198 (C): -3.178 ----- 0.546 1.551 -0.648 0.222 RESID 199 (K): 0.890 ----- -0.462 0.854 -1.012 0.805 RESID 200 (T): 0.717 ----- -0.139 0.455 -0.105 -0.188 RESID 201 (I): 0.998 ----- 0.118 -0.004 -0.586 -0.341 RESID 202 (L): -1.256 ----- 1.686 -0.628 -0.447 -0.082 RESID 203 (K): 0.951 ----- 1.243 0.391 -1.870 -0.048 RESID 204 (A): -0.521 ----- 1.204 1.149 -1.832 -0.344 RESID 205 (L): -1.699 ----- 0.982 1.774 -1.410 0.136 RESID 206 (G): -2.559 ----- -3.286 -0.408 ----- -0.994 RESID 207 (P): ----- ----- 0.507 -0.902 -1.159 ----- RESID 208 (G): 3.008 ----- 0.969 0.464 ----- 0.371 RESID 209 (A): -1.234 ----- 0.278 -0.457 -0.815 -0.749 RESID 210 (T): -5.174 ----- -0.035 -1.270 0.850 0.693 RESID 211 (L): -2.486 ----- 0.772 -0.789 -1.540 0.040 RESID 212 (E): -0.465 ----- 0.568 -0.170 -0.652 -0.460 RESID 213 (E): 1.767 ----- 0.929 -0.328 -0.622 0.244 RESID 214 (M): 1.275 ----- -0.927 0.030 -0.495 -0.001 RESID 215 (M): -2.048 ----- 1.547 0.434 -0.271 0.277 RESID 216 (T): 1.873 ----- -0.515 -0.606 -0.540 0.234 RESID 217 (A): -1.279 ----- 0.994 -0.007 -0.502 -0.275 RESID 218 (C): -5.010 ----- 1.510 2.055 -0.554 -0.346 RESID 219 (Q): 1.073 ----- 0.214 0.555 -1.229 0.007 RESID 220 (G): -3.806 ----- 0.502 -0.494 ----- -0.141 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 196 Average Difference: 0.150 +/- 2.379 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.033 ppm Count: 206 Average Difference: -0.097 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 214 Average Difference: 0.369 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 196 Average Difference: 0.913 +/- 0.903 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 196 Average Difference: 0.016 +/- 0.431 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.094 4.697 RESID 2 (I): C 175.063 175.063 174.687 0.376 RESID 2 (I): CA 60.065 60.065 59.783 0.282 RESID 2 (I): CB 36.867 36.867 41.205 -4.338 RESID 2 (I): H 8.831 8.831 8.025 0.806 RESID 3 (V): N 123.354 123.354 123.769 -0.415 RESID 3 (V): C 173.617 173.617 173.907 -0.290 RESID 3 (V): CA 58.823 58.823 60.672 -1.849 RESID 3 (V): CB 34.329 34.329 36.490 -2.161 RESID 3 (V): H 8.860 8.860 8.979 -0.119 RESID 4 (Q): N 122.481 122.481 121.785 0.696 RESID 4 (Q): C 176.888 176.888 175.858 1.030 RESID 4 (Q): CA 54.550 54.550 54.414 0.136 RESID 4 (Q): CB 29.830 29.830 30.640 -0.810 RESID 4 (Q): H 8.296 8.296 8.554 -0.258 RESID 5 (N): N 124.947 124.947 123.936 1.011 RESID 5 (N): C 177.119 177.119 177.108 0.011 RESID 5 (N): CA 50.735 50.735 54.167 -3.432 RESID 5 (N): CB 38.044 38.044 38.985 -0.941 RESID 5 (N): H 8.826 8.826 8.788 0.038 RESID 6 (L): N 119.183 119.183 122.060 -2.877 RESID 6 (L): C 178.117 178.117 176.761 1.356 RESID 6 (L): CA 56.988 56.988 57.227 -0.239 RESID 6 (L): CB 40.486 40.486 41.918 -1.432 RESID 6 (L): H 8.105 8.105 8.572 -0.467 RESID 7 (Q): N 116.388 116.388 117.974 -1.586 RESID 7 (Q): C 176.227 176.227 176.303 -0.076 RESID 7 (Q): CA 55.791 55.791 55.547 0.244 RESID 7 (Q): CB 27.704 27.704 28.224 -0.520 RESID 7 (Q): H 7.501 7.501 7.955 -0.454 RESID 8 (G): N 108.183 108.183 107.551 0.632 RESID 8 (G): C 174.173 174.173 173.932 0.241 RESID 8 (G): CA 45.064 45.064 45.127 -0.063 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.458 1.029 RESID 9 (Q): C 175.131 175.131 175.462 -0.331 RESID 9 (Q): CA 53.886 53.886 55.095 -1.209 RESID 9 (Q): CB 28.735 28.735 29.405 -0.670 RESID 9 (Q): H 7.851 7.851 8.036 -0.185 RESID 10 (M): N 121.210 121.210 122.741 -1.531 RESID 10 (M): C 175.932 175.932 175.988 -0.056 RESID 10 (M): CA 53.785 53.785 54.432 -0.647 RESID 10 (M): CB 30.347 30.347 31.038 -0.691 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.000 -3.584 RESID 11 (V): C 174.205 174.205 174.189 0.016 RESID 11 (V): CA 59.235 59.235 58.971 0.264 RESID 11 (V): CB 34.596 34.596 36.258 -1.662 RESID 11 (V): H 9.040 9.040 8.989 0.051 RESID 12 (H): N 121.909 121.909 123.422 -1.513 RESID 12 (H): CA 56.870 56.870 55.628 1.242 RESID 12 (H): CB 31.668 31.668 30.773 0.895 RESID 12 (H): H 8.642 8.642 8.474 0.168 RESID 13 (Q): N 126.082 126.082 127.044 -0.962 RESID 13 (Q): C 173.720 173.720 173.510 0.210 RESID 13 (Q): CA 53.626 53.626 53.878 -0.252 RESID 13 (Q): CB 31.475 31.475 30.821 0.654 RESID 13 (Q): H 7.896 7.896 7.795 0.101 RESID 14 (A): N 125.781 125.781 128.411 -2.630 RESID 14 (A): C 178.131 178.131 177.982 0.149 RESID 14 (A): CA 51.739 51.739 52.220 -0.481 RESID 14 (A): CB 18.009 18.009 19.586 -1.577 RESID 14 (A): H 8.247 8.247 8.140 0.107 RESID 15 (I): N 121.877 121.877 122.220 -0.343 RESID 15 (I): C 174.650 174.650 176.520 -1.870 RESID 15 (I): CA 61.603 61.603 61.877 -0.274 RESID 15 (I): CB 37.613 37.613 38.294 -0.680 RESID 15 (I): H 8.202 8.202 8.484 -0.282 RESID 16 (S): N 123.697 123.697 122.468 1.229 RESID 16 (S): C 174.298 174.298 174.303 -0.005 RESID 16 (S): CA 55.836 55.836 56.701 -0.865 RESID 16 (S): CB 63.057 63.057 64.239 -1.182 RESID 16 (S): H 8.384 8.384 8.409 -0.025 RESID 17 (P): C 178.827 178.827 178.140 0.687 RESID 17 (P): CA 64.869 64.869 65.225 -0.356 RESID 17 (P): CB 31.142 31.142 31.872 -0.730 RESID 18 (R): N 116.504 116.504 116.572 -0.068 RESID 18 (R): C 179.351 179.351 178.677 0.674 RESID 18 (R): CA 58.833 58.833 59.253 -0.420 RESID 18 (R): CB 28.926 28.926 29.572 -0.646 RESID 18 (R): H 7.897 7.897 7.636 0.261 RESID 19 (T): N 119.908 119.908 118.755 1.153 RESID 19 (T): C 175.817 175.817 176.525 -0.708 RESID 19 (T): CA 65.762 65.762 66.849 -1.087 RESID 19 (T): CB 67.762 67.762 68.464 -0.702 RESID 19 (T): H 7.618 7.618 7.390 0.228 RESID 20 (L): N 121.346 121.346 121.307 0.039 RESID 20 (L): C 178.591 178.591 178.873 -0.282 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.697 -1.271 RESID 20 (L): H 7.956 7.956 8.416 -0.460 RESID 21 (N): N 116.331 116.331 117.606 -1.275 RESID 21 (N): C 177.526 177.526 177.637 -0.111 RESID 21 (N): CA 55.679 55.679 56.585 -0.906 RESID 21 (N): CB 37.657 37.657 38.209 -0.552 RESID 21 (N): H 8.517 8.517 8.337 0.180 RESID 22 (A): N 122.526 122.526 123.752 -1.226 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.127 -0.718 RESID 22 (A): H 7.702 7.702 8.046 -0.344 RESID 23 (W): C 175.906 175.906 178.114 -2.208 RESID 23 (W): CA 58.122 58.122 60.216 -2.094 RESID 23 (W): CB 29.341 29.341 29.886 -0.545 RESID 24 (V): N 118.480 118.480 118.424 0.056 RESID 24 (V): C 178.306 178.306 177.890 0.416 RESID 24 (V): CA 66.097 66.097 66.083 0.014 RESID 24 (V): CB 30.675 30.675 31.228 -0.553 RESID 24 (V): H 8.221 8.221 8.137 0.084 RESID 25 (K): N 118.035 118.035 121.501 -3.466 RESID 25 (K): C 178.704 178.704 178.659 0.045 RESID 25 (K): CA 58.386 58.386 59.427 -1.041 RESID 25 (K): CB 30.792 30.792 32.330 -1.538 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.988 -0.519 RESID 26 (V): CA 65.601 65.601 66.694 -1.093 RESID 27 (V): N 120.533 120.533 118.894 1.639 RESID 27 (V): C 179.017 179.017 177.788 1.229 RESID 27 (V): CA 65.302 65.302 66.157 -0.855 RESID 27 (V): CB 29.846 29.846 30.775 -0.929 RESID 27 (V): H 7.246 7.246 7.399 -0.153 RESID 28 (E): N 119.999 119.999 118.977 1.022 RESID 28 (E): C 178.548 178.548 179.188 -0.640 RESID 28 (E): CA 58.829 58.829 59.340 -0.511 RESID 28 (E): CB 28.996 28.996 29.548 -0.552 RESID 28 (E): H 8.163 8.163 7.570 0.593 RESID 29 (E): N 116.358 116.358 118.527 -2.169 RESID 29 (E): C 178.425 178.425 178.795 -0.370 RESID 29 (E): CA 58.042 58.042 58.122 -0.080 RESID 29 (E): CB 29.953 29.953 30.305 -0.352 RESID 29 (E): H 8.002 8.002 8.040 -0.038 RESID 30 (K): N 115.943 115.943 120.091 -4.148 RESID 30 (K): C 176.723 176.723 175.766 0.957 RESID 30 (K): CA 54.979 54.979 54.075 0.904 RESID 30 (K): CB 31.428 31.428 29.888 1.540 RESID 30 (K): H 8.310 8.310 8.322 -0.012 RESID 31 (A): N 123.665 123.665 123.622 0.043 RESID 31 (A): C 174.015 174.015 177.131 -3.116 RESID 31 (A): CA 52.642 52.642 54.736 -2.094 RESID 31 (A): CB 16.588 16.588 18.396 -1.808 RESID 31 (A): H 7.781 7.781 7.391 0.390 RESID 32 (F): N 113.862 113.862 113.888 -0.026 RESID 32 (F): C 174.661 174.661 174.226 0.435 RESID 32 (F): CA 57.609 57.609 54.767 2.841 RESID 32 (F): CB 36.578 36.578 38.086 -1.508 RESID 32 (F): H 7.179 7.179 7.412 -0.233 RESID 33 (S): N 114.864 114.864 120.032 -5.168 RESID 33 (S): C 173.330 173.330 174.472 -1.142 RESID 33 (S): CA 56.575 56.575 56.880 -0.305 RESID 33 (S): CB 62.710 62.710 62.462 0.248 RESID 33 (S): H 7.105 7.105 7.449 -0.344 RESID 34 (P): C 178.587 178.587 178.378 0.209 RESID 34 (P): CA 65.758 65.758 65.395 0.363 RESID 34 (P): CB 30.853 30.853 31.829 -0.976 RESID 35 (E): N 116.240 116.240 115.727 0.513 RESID 35 (E): C 177.344 177.344 178.508 -1.164 RESID 35 (E): CA 58.325 58.325 58.970 -0.645 RESID 35 (E): CB 28.896 28.896 28.595 0.301 RESID 35 (E): H 8.506 8.506 8.746 -0.240 RESID 36 (V): N 117.206 117.206 119.746 -2.540 RESID 36 (V): C 176.812 176.812 177.975 -1.163 RESID 36 (V): CA 64.643 64.643 66.162 -1.519 RESID 36 (V): CB 30.708 30.708 31.249 -0.541 RESID 36 (V): H 8.179 8.179 8.014 0.165 RESID 37 (I): N 119.576 119.576 120.515 -0.939 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.031 34.031 35.459 -1.428 RESID 37 (I): H 7.438 7.438 7.521 -0.083 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.037 -1.046 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.413 116.413 117.185 -0.772 RESID 39 (M): C 177.328 177.328 178.426 -1.098 RESID 39 (M): CA 57.774 57.774 57.745 0.029 RESID 39 (M): CB 31.107 31.107 31.837 -0.730 RESID 39 (M): H 7.024 7.024 7.610 -0.586 RESID 40 (F): N 120.989 120.989 121.112 -0.123 RESID 40 (F): C 178.739 178.739 177.295 1.444 RESID 40 (F): CA 61.458 61.458 61.665 -0.207 RESID 40 (F): CB 37.571 37.571 38.816 -1.245 RESID 40 (F): H 8.736 8.736 8.880 -0.144 RESID 41 (S): N 114.834 114.834 114.608 0.226 RESID 41 (S): C 175.784 175.784 175.440 0.344 RESID 41 (S): CA 61.979 61.979 60.851 1.128 RESID 41 (S): H 8.329 8.329 8.009 0.320 RESID 42 (A): N 122.458 122.458 122.744 -0.286 RESID 42 (A): C 180.324 180.324 180.210 0.114 RESID 42 (A): CA 54.372 54.372 54.655 -0.283 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.462 0.206 RESID 44 (S): C 174.789 174.789 174.244 0.545 RESID 44 (S): CA 57.032 57.032 57.086 -0.054 RESID 44 (S): CB 62.801 62.801 63.079 -0.278 RESID 44 (S): H 7.079 7.079 7.281 -0.202 RESID 45 (E): N 125.622 125.622 123.670 1.952 RESID 45 (E): C 178.227 178.227 177.672 0.555 RESID 45 (E): CA 57.752 57.752 57.550 0.202 RESID 45 (E): CB 28.288 28.288 29.536 -1.248 RESID 45 (E): H 7.015 7.015 7.193 -0.178 RESID 46 (G): N 115.828 115.828 112.290 3.538 RESID 46 (G): C 174.318 174.318 173.766 0.552 RESID 46 (G): CA 45.438 45.438 45.268 0.170 RESID 46 (G): H 9.212 9.212 8.577 0.635 RESID 47 (A): N 120.284 120.284 124.907 -4.623 RESID 47 (A): C 178.457 178.457 177.288 1.169 RESID 47 (A): CA 52.699 52.699 52.031 0.669 RESID 47 (A): CB 19.291 19.291 19.437 -0.146 RESID 47 (A): H 7.416 7.416 7.513 -0.097 RESID 48 (T): N 109.449 109.449 116.029 -6.580 RESID 48 (T): C 174.625 174.625 174.710 -0.085 RESID 48 (T): CA 59.499 59.499 60.270 -0.771 RESID 48 (T): CB 68.913 68.913 68.440 0.473 RESID 48 (T): H 8.718 8.718 8.042 0.676 RESID 49 (P): C 176.943 176.943 178.524 -1.581 RESID 49 (P): CA 66.751 66.751 66.316 0.435 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.424 116.424 117.255 -0.831 RESID 50 (Q): C 178.919 178.919 177.993 0.926 RESID 50 (Q): CA 59.693 59.693 59.010 0.683 RESID 50 (Q): CB 28.084 28.084 28.019 0.065 RESID 50 (Q): H 8.342 8.342 8.273 0.069 RESID 51 (D): N 120.826 120.826 120.728 0.098 RESID 51 (D): C 178.224 178.224 179.027 -0.803 RESID 51 (D): CA 57.228 57.228 57.316 -0.088 RESID 51 (D): CB 40.617 40.617 40.455 0.162 RESID 51 (D): H 7.919 7.919 7.680 0.239 RESID 52 (L): N 120.317 120.317 119.874 0.443 RESID 52 (L): C 178.982 178.982 179.000 -0.018 RESID 52 (L): CA 57.690 57.690 58.064 -0.374 RESID 52 (L): CB 39.442 39.442 41.728 -2.286 RESID 52 (L): H 8.039 8.039 8.302 -0.263 RESID 53 (N): N 118.163 118.163 117.439 0.724 RESID 53 (N): C 178.149 178.149 177.616 0.533 RESID 53 (N): CA 56.040 56.040 56.157 -0.117 RESID 53 (N): CB 36.716 36.716 38.462 -1.746 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.030 2.153 RESID 54 (T): C 177.093 177.093 176.852 0.241 RESID 54 (T): CA 66.747 66.747 66.841 -0.093 RESID 54 (T): CB 67.605 67.605 68.800 -1.195 RESID 54 (T): H 8.362 8.362 7.998 0.364 RESID 55 (M): N 120.374 120.374 120.281 0.093 RESID 55 (M): C 179.477 179.477 179.385 0.092 RESID 55 (M): CA 59.922 59.922 59.545 0.377 RESID 55 (M): CB 32.091 32.091 32.531 -0.440 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.997 0.037 RESID 56 (L): C 178.977 178.977 179.093 -0.116 RESID 56 (L): CA 57.690 57.690 58.175 -0.485 RESID 56 (L): CB 40.223 40.223 41.412 -1.189 RESID 56 (L): H 8.525 8.525 8.054 0.471 RESID 57 (N): N 116.447 116.447 117.449 -1.002 RESID 57 (N): C 177.102 177.102 177.353 -0.251 RESID 57 (N): CA 54.773 54.773 56.325 -1.552 RESID 57 (N): CB 37.490 37.490 38.660 -1.169 RESID 57 (N): H 8.375 8.375 8.559 -0.184 RESID 58 (T): N 111.724 111.724 114.986 -3.262 RESID 58 (T): C 174.958 174.958 175.934 -0.976 RESID 58 (T): CA 63.653 63.653 65.282 -1.629 RESID 58 (T): CB 68.986 68.986 69.143 -0.157 RESID 58 (T): H 7.483 7.483 7.832 -0.349 RESID 59 (V): N 120.153 120.153 115.094 5.059 RESID 59 (V): C 175.994 175.994 177.000 -1.006 RESID 59 (V): CA 62.564 62.564 60.525 2.039 RESID 59 (V): CB 30.523 30.523 31.811 -1.288 RESID 59 (V): H 7.307 7.307 7.516 -0.209 RESID 60 (G): N 113.309 113.309 110.669 2.640 RESID 60 (G): C 174.472 174.472 175.317 -0.845 RESID 60 (G): CA 44.892 44.892 47.263 -2.371 RESID 60 (G): H 8.197 8.197 7.563 0.634 RESID 61 (G): N 108.981 108.981 108.486 0.495 RESID 61 (G): C 173.931 173.931 175.408 -1.477 RESID 61 (G): CA 44.938 44.938 46.024 -1.086 RESID 61 (G): H 8.205 8.205 8.394 -0.189 RESID 62 (H): N 119.423 119.423 122.233 -2.810 RESID 62 (H): CA 55.375 55.375 56.031 -0.655 RESID 62 (H): CB 28.338 28.338 27.788 0.550 RESID 62 (H): H 8.249 8.249 7.807 0.442 RESID 63 (Q): N 120.112 120.112 124.993 -4.881 RESID 63 (Q): C 178.619 178.619 177.557 1.062 RESID 63 (Q): CA 60.016 60.016 59.674 0.342 RESID 63 (Q): CB 27.470 27.470 28.957 -1.487 RESID 63 (Q): H 8.312 8.312 7.949 0.363 RESID 64 (A): N 122.070 122.070 121.687 0.383 RESID 64 (A): C 180.645 180.645 179.074 1.571 RESID 64 (A): CA 54.363 54.363 54.937 -0.574 RESID 64 (A): CB 16.830 16.830 17.864 -1.034 RESID 64 (A): H 8.646 8.646 8.436 0.210 RESID 65 (A): N 122.101 122.101 121.806 0.295 RESID 65 (A): C 179.165 179.165 179.236 -0.071 RESID 65 (A): CA 54.323 54.323 54.917 -0.594 RESID 65 (A): CB 17.403 17.403 18.449 -1.046 RESID 65 (A): H 7.938 7.938 8.246 -0.308 RESID 66 (M): N 115.922 115.922 118.951 -3.029 RESID 66 (M): C 179.437 179.437 178.056 1.381 RESID 66 (M): CA 56.210 56.210 59.022 -2.812 RESID 66 (M): CB 29.680 29.680 32.582 -2.902 RESID 66 (M): H 8.328 8.328 8.485 -0.157 RESID 67 (Q): N 120.598 120.598 119.347 1.251 RESID 67 (Q): C 178.374 178.374 178.160 0.214 RESID 67 (Q): CA 58.420 58.420 59.220 -0.800 RESID 67 (Q): CB 26.882 26.882 28.840 -1.958 RESID 67 (Q): H 8.174 8.174 8.242 -0.068 RESID 68 (M): N 119.693 119.693 118.150 1.543 RESID 68 (M): C 179.669 179.669 179.126 0.543 RESID 68 (M): CA 58.406 58.406 56.288 2.118 RESID 68 (M): CB 31.717 31.717 31.562 0.155 RESID 68 (M): H 7.557 7.557 7.736 -0.179 RESID 69 (L): N 123.248 123.248 120.164 3.084 RESID 69 (L): C 178.454 178.454 178.993 -0.539 RESID 69 (L): CA 58.521 58.521 58.013 0.508 RESID 69 (L): CB 40.712 40.712 41.090 -0.378 RESID 69 (L): H 8.287 8.287 8.494 -0.207 RESID 70 (K): N 119.528 119.528 120.208 -0.680 RESID 70 (K): C 178.891 178.891 178.748 0.143 RESID 70 (K): CA 59.369 59.369 60.234 -0.865 RESID 70 (K): CB 30.800 30.800 32.267 -1.467 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 117.746 1.313 RESID 71 (E): C 179.464 179.464 179.358 0.106 RESID 71 (E): CA 59.103 59.103 59.169 -0.066 RESID 71 (E): CB 28.395 28.395 29.204 -0.809 RESID 71 (E): H 8.163 8.163 7.943 0.220 RESID 72 (T): N 117.976 117.976 117.854 0.122 RESID 72 (T): C 175.916 175.916 176.415 -0.499 RESID 72 (T): CA 66.907 66.907 67.316 -0.409 RESID 72 (T): CB 68.163 68.163 68.802 -0.639 RESID 72 (T): H 7.794 7.794 7.740 0.054 RESID 73 (I): N 122.293 122.293 121.377 0.916 RESID 73 (I): C 176.844 176.844 177.603 -0.759 RESID 73 (I): CA 65.347 65.347 66.062 -0.715 RESID 73 (I): CB 37.020 37.020 37.900 -0.880 RESID 73 (I): H 8.260 8.260 8.518 -0.258 RESID 74 (N): N 116.956 116.956 117.635 -0.679 RESID 74 (N): C 178.642 178.642 177.438 1.204 RESID 74 (N): CA 55.588 55.588 56.547 -0.959 RESID 74 (N): CB 37.023 37.023 38.352 -1.329 RESID 74 (N): H 8.165 8.165 8.533 -0.368 RESID 75 (E): N 122.128 122.128 120.024 2.104 RESID 75 (E): C 179.549 179.549 178.762 0.787 RESID 75 (E): CA 58.896 58.896 59.538 -0.642 RESID 75 (E): CB 28.408 28.408 29.475 -1.067 RESID 75 (E): H 7.915 7.915 7.860 0.055 RESID 76 (E): N 120.857 120.857 118.736 2.121 RESID 76 (E): C 179.419 179.419 178.456 0.963 RESID 76 (E): CA 57.647 57.647 58.328 -0.681 RESID 76 (E): CB 26.078 26.078 28.386 -2.308 RESID 76 (E): H 8.090 8.090 8.102 -0.012 RESID 77 (A): N 124.318 124.318 121.299 3.019 RESID 77 (A): C 178.886 178.886 179.582 -0.696 RESID 77 (A): CA 54.437 54.437 54.876 -0.439 RESID 77 (A): CB 16.640 16.640 17.989 -1.349 RESID 77 (A): H 8.246 8.246 7.945 0.301 RESID 78 (A): N 119.667 119.667 120.180 -0.513 RESID 78 (A): C 181.374 181.374 180.242 1.132 RESID 78 (A): CA 54.261 54.261 54.669 -0.408 RESID 78 (A): CB 16.777 16.777 18.256 -1.479 RESID 78 (A): H 7.439 7.439 7.682 -0.243 RESID 79 (E): N 121.472 121.472 119.477 1.995 RESID 79 (E): C 178.435 178.435 178.325 0.110 RESID 79 (E): CA 58.099 58.099 58.950 -0.851 RESID 79 (E): CB 28.086 28.086 29.340 -1.254 RESID 79 (E): H 7.696 7.696 7.732 -0.036 RESID 80 (W): N 121.572 121.572 122.952 -1.380 RESID 80 (W): C 179.617 179.617 177.927 1.690 RESID 80 (W): CA 61.361 61.361 60.706 0.654 RESID 80 (W): CB 28.839 28.839 29.685 -0.846 RESID 80 (W): H 8.413 8.413 8.857 -0.444 RESID 81 (D): N 120.002 120.002 118.816 1.186 RESID 81 (D): C 178.558 178.558 178.366 0.192 RESID 81 (D): CA 57.136 57.136 56.876 0.260 RESID 81 (D): CB 38.951 38.951 40.376 -1.425 RESID 81 (D): H 8.161 8.161 8.171 -0.010 RESID 82 (R): N 121.010 121.010 118.672 2.338 RESID 82 (R): C 178.218 178.218 178.672 -0.454 RESID 82 (R): CA 58.773 58.773 58.253 0.520 RESID 82 (R): CB 29.605 29.605 30.033 -0.428 RESID 82 (R): H 7.766 7.766 7.394 0.372 RESID 83 (L): N 117.107 117.107 117.662 -0.555 RESID 83 (L): C 176.303 176.303 176.768 -0.465 RESID 83 (L): CA 54.728 54.728 56.477 -1.749 RESID 83 (L): CB 41.570 41.570 42.368 -0.798 RESID 83 (L): H 7.525 7.525 7.700 -0.175 RESID 84 (H): N 117.358 117.358 115.695 1.663 RESID 84 (H): CA 52.667 52.667 52.734 -0.067 RESID 84 (H): CB 26.492 26.492 28.759 -2.267 RESID 84 (H): H 7.603 7.603 7.710 -0.107 RESID 85 (P): C 177.121 177.121 176.681 0.440 RESID 85 (P): CA 62.693 62.693 62.453 0.240 RESID 85 (P): CB 30.970 30.970 32.244 -1.274 RESID 86 (V): N 121.059 121.059 119.995 1.064 RESID 86 (V): C 176.303 176.303 175.376 0.927 RESID 86 (V): CA 61.702 61.702 62.615 -0.913 RESID 86 (V): CB 31.957 31.957 32.205 -0.248 RESID 86 (V): H 8.126 8.126 8.248 -0.122 RESID 87 (H): N 125.415 125.415 125.503 -0.088 RESID 87 (H): CA 55.425 55.425 55.496 -0.071 RESID 87 (H): CB 29.192 29.192 30.828 -1.636 RESID 87 (H): H 8.746 8.746 8.437 0.309 RESID 88 (A): N 127.648 127.648 128.284 -0.636 RESID 88 (A): C 177.480 177.480 177.891 -0.411 RESID 88 (A): CA 51.855 51.855 52.550 -0.695 RESID 88 (A): CB 18.400 18.400 19.476 -1.076 RESID 88 (A): H 8.377 8.377 8.454 -0.077 RESID 89 (G): N 109.302 109.302 109.061 0.241 RESID 89 (G): C 171.236 171.236 172.936 -1.700 RESID 89 (G): CA 43.948 43.948 44.068 -0.119 RESID 89 (G): H 7.929 7.929 8.214 -0.285 RESID 90 (P): C 176.953 176.953 176.254 0.699 RESID 90 (P): CA 62.511 62.511 62.513 -0.002 RESID 90 (P): CB 31.228 31.228 32.463 -1.235 RESID 91 (I): N 122.181 122.181 122.078 0.103 RESID 91 (I): C 175.776 175.776 176.126 -0.350 RESID 91 (I): CA 59.711 59.711 59.762 -0.051 RESID 91 (I): CB 37.679 37.679 37.872 -0.193 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.596 0.150 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.915 -0.861 RESID 92 (A): CB 17.059 17.059 18.504 -1.445 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.456 -0.876 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.704 8.571 RESID 94 (G): C 174.269 174.269 173.928 0.341 RESID 94 (G): CA 44.895 44.895 44.937 -0.042 RESID 94 (G): H 8.610 8.610 8.134 0.476 RESID 95 (Q): N 120.052 120.052 118.546 1.506 RESID 95 (Q): C 175.195 175.195 175.136 0.059 RESID 95 (Q): CA 54.175 54.175 54.378 -0.203 RESID 95 (Q): CB 28.925 28.925 31.481 -2.556 RESID 95 (Q): H 7.785 7.785 7.884 -0.099 RESID 96 (M): N 121.572 121.572 120.261 1.311 RESID 96 (M): C 176.072 176.072 175.443 0.629 RESID 96 (M): CA 54.297 54.297 54.246 0.051 RESID 96 (M): CB 33.491 33.491 35.127 -1.636 RESID 96 (M): H 8.414 8.414 8.402 0.012 RESID 97 (R): N 123.907 123.907 126.825 -2.918 RESID 97 (R): C 174.875 174.875 175.841 -0.966 RESID 97 (R): CA 54.851 54.851 56.556 -1.705 RESID 97 (R): CB 29.102 29.102 31.461 -2.359 RESID 97 (R): H 8.664 8.664 8.580 0.084 RESID 98 (E): N 123.482 123.482 125.046 -1.564 RESID 98 (E): C 174.698 174.698 175.176 -0.478 RESID 98 (E): CA 53.830 53.830 54.867 -1.037 RESID 98 (E): CB 28.870 28.870 29.763 -0.893 RESID 98 (E): H 8.642 8.642 8.735 -0.093 RESID 99 (P): C 177.311 177.311 176.533 0.778 RESID 99 (P): CA 62.255 62.255 62.054 0.201 RESID 100 (R): N 122.208 122.208 120.589 1.619 RESID 100 (R): C 178.541 178.541 178.559 -0.018 RESID 100 (R): CA 52.801 52.801 55.185 -2.384 RESID 100 (R): CB 29.642 29.642 31.786 -2.144 RESID 100 (R): H 9.697 9.697 8.596 1.101 RESID 101 (G): N 117.170 117.170 109.278 7.892 RESID 101 (G): C 176.082 176.082 176.108 -0.026 RESID 101 (G): CA 48.020 48.020 47.401 0.619 RESID 101 (G): H 11.573 11.573 9.238 2.335 RESID 102 (S): N 115.094 115.094 115.573 -0.479 RESID 102 (S): C 176.937 176.937 175.825 1.112 RESID 102 (S): CA 60.434 60.434 61.154 -0.720 RESID 102 (S): CB 61.273 61.273 62.280 -1.007 RESID 102 (S): H 9.196 9.196 8.430 0.766 RESID 103 (D): N 123.328 123.328 123.788 -0.460 RESID 103 (D): C 179.792 179.792 178.079 1.713 RESID 103 (D): CA 56.436 56.436 57.050 -0.613 RESID 103 (D): CB 40.620 40.620 40.392 0.228 RESID 103 (D): H 7.310 7.310 7.362 -0.052 RESID 104 (I): N 126.102 126.102 119.027 7.075 RESID 104 (I): C 172.720 172.720 176.523 -3.803 RESID 104 (I): CA 65.307 65.307 64.015 1.292 RESID 104 (I): CB 35.733 35.733 37.457 -1.724 RESID 104 (I): H 7.372 7.372 7.464 -0.092 RESID 105 (A): N 112.554 112.554 118.263 -5.709 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.634 -1.534 RESID 105 (A): CB 17.583 17.583 19.136 -1.553 RESID 105 (A): H 6.904 6.904 7.560 -0.656 RESID 106 (G): N 102.538 102.538 106.875 -4.337 RESID 106 (G): C 173.806 173.806 175.577 -1.771 RESID 106 (G): CA 44.927 44.927 45.746 -0.819 RESID 106 (G): H 6.898 6.898 7.267 -0.369 RESID 107 (T): N 113.544 113.544 114.900 -1.356 RESID 107 (T): C 177.016 177.016 175.793 1.223 RESID 107 (T): CA 63.516 63.516 64.995 -1.479 RESID 107 (T): CB 68.163 68.163 68.912 -0.749 RESID 107 (T): H 8.163 8.163 7.931 0.232 RESID 108 (T): N 106.573 106.573 111.988 -5.415 RESID 108 (T): C 173.268 173.268 173.981 -0.713 RESID 108 (T): CA 60.605 60.605 61.752 -1.147 RESID 108 (T): CB 68.841 68.841 69.752 -0.911 RESID 108 (T): H 7.075 7.075 7.597 -0.522 RESID 109 (S): N 112.536 112.536 116.148 -3.612 RESID 109 (S): C 174.094 174.094 173.187 0.907 RESID 109 (S): CA 53.701 53.701 57.294 -3.593 RESID 109 (S): CB 65.895 65.895 64.691 1.204 RESID 109 (S): H 7.060 7.060 7.921 -0.861 RESID 110 (T): N 113.004 113.004 116.825 -3.821 RESID 110 (T): C 175.876 175.876 175.453 0.423 RESID 110 (T): CA 59.162 59.162 61.652 -2.490 RESID 110 (T): CB 70.769 70.769 70.231 0.538 RESID 110 (T): H 8.787 8.787 8.333 0.454 RESID 111 (L): N 122.967 122.967 125.711 -2.744 RESID 111 (L): C 178.174 178.174 178.234 -0.060 RESID 111 (L): CA 56.860 56.860 58.206 -1.346 RESID 111 (L): CB 39.984 39.984 41.563 -1.579 RESID 111 (L): H 8.741 8.741 8.610 0.131 RESID 112 (Q): N 116.024 116.024 117.836 -1.812 RESID 112 (Q): C 179.694 179.694 177.918 1.776 RESID 112 (Q): CA 59.104 59.104 59.694 -0.590 RESID 112 (Q): CB 26.831 26.831 27.744 -0.913 RESID 112 (Q): H 8.081 8.081 8.735 -0.654 RESID 113 (E): N 121.141 121.141 118.625 2.516 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.332 -0.974 RESID 113 (E): CB 28.283 28.283 28.658 -0.375 RESID 113 (E): H 7.593 7.593 8.479 -0.886 RESID 114 (Q): N 118.198 118.198 119.594 -1.396 RESID 114 (Q): C 178.242 178.242 178.773 -0.531 RESID 114 (Q): CA 59.583 59.583 59.374 0.209 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.205 -0.272 RESID 115 (I): N 118.448 118.448 120.031 -1.583 RESID 115 (I): C 179.560 179.560 178.155 1.405 RESID 115 (I): CA 65.155 65.155 64.952 0.203 RESID 115 (I): CB 37.279 37.279 37.715 -0.436 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.982 3.320 RESID 116 (G): C 176.050 176.050 176.777 -0.727 RESID 116 (G): CA 46.771 46.771 46.909 -0.138 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.465 -1.589 RESID 117 (W): C 178.942 178.942 178.243 0.699 RESID 117 (W): CA 61.621 61.621 59.696 1.925 RESID 117 (W): CB 26.857 26.857 29.305 -2.448 RESID 117 (W): H 8.199 8.199 8.044 0.155 RESID 118 (M): N 116.528 116.528 117.689 -1.161 RESID 118 (M): C 177.384 177.384 177.265 0.119 RESID 118 (M): CA 59.275 59.275 58.834 0.441 RESID 118 (M): CB 33.959 33.959 33.050 0.909 RESID 118 (M): H 8.442 8.442 8.346 0.096 RESID 119 (T): N 105.036 105.036 107.955 -2.919 RESID 119 (T): C 173.698 173.698 174.492 -0.794 RESID 119 (T): CA 60.667 60.667 61.797 -1.130 RESID 119 (T): CB 69.513 69.513 69.615 -0.103 RESID 119 (T): H 7.840 7.840 7.830 0.010 RESID 120 (H): N 123.828 123.828 123.776 0.052 RESID 120 (H): CA 56.865 56.865 57.198 -0.333 RESID 120 (H): CB 28.064 28.064 31.134 -3.070 RESID 120 (H): H 7.160 7.160 7.721 -0.561 RESID 121 (N): N 119.862 119.862 120.469 -0.607 RESID 121 (N): C 172.676 172.676 173.899 -1.223 RESID 121 (N): CA 48.832 48.832 51.306 -2.474 RESID 121 (N): CB 39.097 39.097 38.590 0.507 RESID 121 (N): H 7.310 7.310 7.674 -0.364 RESID 123 (P): C 177.534 177.534 176.296 1.238 RESID 123 (P): CA 63.741 63.741 63.269 0.472 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.355 0.570 RESID 124 (I): C 176.283 176.283 174.702 1.581 RESID 124 (I): CA 58.730 58.730 58.057 0.673 RESID 124 (I): CB 37.233 37.233 38.401 -1.168 RESID 124 (I): H 8.174 8.174 8.553 -0.379 RESID 125 (P): C 176.868 176.868 176.954 -0.086 RESID 125 (P): CA 62.385 62.385 62.002 0.383 RESID 125 (P): CB 27.782 27.782 30.042 -2.260 RESID 126 (V): N 116.272 116.272 119.096 -2.824 RESID 126 (V): C 176.584 176.584 177.219 -0.635 RESID 126 (V): CA 65.369 65.369 65.542 -0.173 RESID 126 (V): CB 29.835 29.835 30.654 -0.819 RESID 126 (V): H 8.968 8.968 8.044 0.924 RESID 127 (G): N 106.453 106.453 108.280 -1.827 RESID 127 (G): C 174.703 174.703 175.626 -0.923 RESID 127 (G): CA 46.759 46.759 47.247 -0.488 RESID 127 (G): H 7.649 7.649 8.355 -0.706 RESID 128 (E): N 121.659 121.659 122.046 -0.387 RESID 128 (E): C 179.564 179.564 178.785 0.779 RESID 128 (E): CA 57.803 57.803 58.965 -1.162 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.080 1.439 RESID 129 (I): C 176.160 176.160 177.315 -1.155 RESID 129 (I): CA 64.796 64.796 64.950 -0.154 RESID 129 (I): CB 37.048 37.048 37.564 -0.516 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.465 -2.305 RESID 130 (Y): C 178.253 178.253 177.086 1.167 RESID 130 (Y): CA 55.169 55.169 59.830 -4.661 RESID 130 (Y): CB 35.832 35.832 37.795 -1.963 RESID 130 (Y): H 7.161 7.161 7.634 -0.473 RESID 131 (K): N 116.788 116.788 119.502 -2.714 RESID 131 (K): C 177.725 177.725 178.574 -0.849 RESID 131 (K): CA 59.987 59.987 59.767 0.220 RESID 131 (K): CB 31.065 31.065 32.161 -1.096 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.645 -1.619 RESID 132 (R): C 179.174 179.174 178.749 0.425 RESID 132 (R): CA 59.443 59.443 59.570 -0.127 RESID 132 (R): CB 28.352 28.352 30.025 -1.673 RESID 132 (R): H 7.443 7.443 7.770 -0.327 RESID 133 (W): N 122.221 122.221 118.563 3.658 RESID 133 (W): C 178.412 178.412 178.949 -0.537 RESID 133 (W): CA 57.964 57.964 58.855 -0.891 RESID 133 (W): CB 28.473 28.473 28.596 -0.123 RESID 133 (W): H 7.838 7.838 7.545 0.293 RESID 134 (I): N 119.651 119.651 120.010 -0.359 RESID 134 (I): C 178.206 178.206 178.261 -0.055 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.453 -0.554 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.011 1.552 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.746 65.746 65.365 0.381 RESID 135 (I): CB 36.587 36.587 37.687 -1.099 RESID 135 (I): H 8.721 8.721 8.120 0.601 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.300 108.300 106.771 1.529 RESID 137 (G): C 175.559 175.559 176.139 -0.580 RESID 137 (G): CA 47.114 47.114 47.161 -0.047 RESID 137 (G): H 8.104 8.104 7.997 0.107 RESID 138 (L): N 123.101 123.101 122.552 0.549 RESID 138 (L): C 178.850 178.850 178.645 0.205 RESID 138 (L): CA 57.568 57.568 57.752 -0.184 RESID 138 (L): CB 40.986 40.986 41.593 -0.607 RESID 138 (L): H 9.333 9.333 8.331 1.002 RESID 139 (N): N 117.852 117.852 117.660 0.192 RESID 139 (N): C 177.742 177.742 177.384 0.358 RESID 139 (N): CA 56.533 56.533 56.532 0.001 RESID 139 (N): CB 38.540 38.540 38.359 0.181 RESID 139 (N): H 8.600 8.600 8.326 0.274 RESID 140 (K): N 119.693 119.693 120.535 -0.842 RESID 140 (K): C 178.941 178.941 179.090 -0.149 RESID 140 (K): CA 59.532 59.532 58.501 1.031 RESID 140 (K): CB 31.590 31.590 32.025 -0.435 RESID 140 (K): H 7.498 7.498 7.569 -0.071 RESID 141 (I): N 120.496 120.496 120.120 0.376 RESID 141 (I): C 178.242 178.242 177.418 0.824 RESID 141 (I): CA 64.715 64.715 65.760 -1.044 RESID 141 (I): CB 37.361 37.361 38.051 -0.690 RESID 141 (I): H 7.830 7.830 7.844 -0.014 RESID 142 (V): N 118.907 118.907 121.076 -2.169 RESID 142 (V): C 178.837 178.837 177.966 0.871 RESID 142 (V): CA 65.073 65.073 66.023 -0.950 RESID 142 (V): CB 30.815 30.815 32.023 -1.208 RESID 142 (V): H 8.405 8.405 8.243 0.162 RESID 143 (R): N 118.053 118.053 118.972 -0.919 RESID 143 (R): C 177.905 177.905 178.329 -0.424 RESID 143 (R): CA 57.985 57.985 58.959 -0.974 RESID 143 (R): CB 29.022 29.022 30.493 -1.471 RESID 143 (R): H 7.497 7.497 8.173 -0.676 RESID 144 (M): N 117.938 117.938 120.410 -2.472 RESID 144 (M): C 177.038 177.038 176.270 0.768 RESID 144 (M): CA 57.002 57.002 57.596 -0.594 RESID 144 (M): CB 31.937 31.937 33.650 -1.713 RESID 144 (M): H 7.794 7.794 7.939 -0.145 RESID 145 (Y): N 117.996 117.996 118.719 -0.723 RESID 145 (Y): C 175.823 175.823 173.667 2.156 RESID 145 (Y): CA 58.392 58.392 57.689 0.703 RESID 145 (Y): CB 38.055 38.055 35.630 2.425 RESID 145 (Y): H 7.957 7.957 8.213 -0.256 RESID 146 (S): N 117.703 117.703 111.182 6.521 RESID 146 (S): CA 55.843 55.843 55.866 -0.023 RESID 146 (S): CB 62.819 62.819 64.916 -2.097 RESID 146 (S): H 7.816 7.816 7.497 0.319 RESID 147 (P): C 177.307 177.307 176.440 0.867 RESID 147 (P): CA 62.982 62.982 62.758 0.224 RESID 147 (P): CB 31.105 31.105 32.454 -1.349 RESID 148 (T): N 114.189 114.189 111.489 2.700 RESID 148 (T): C 174.384 174.384 173.265 1.119 RESID 148 (T): CA 61.754 61.754 60.863 0.891 RESID 148 (T): CB 69.126 69.126 70.356 -1.230 RESID 148 (T): H 8.243 8.243 8.148 0.095 RESID 149 (S): N 118.039 118.039 116.706 1.333 RESID 149 (S): C 176.049 176.049 173.253 2.796 RESID 149 (S): CA 57.084 57.084 57.697 -0.613 RESID 149 (S): CB 63.773 63.773 64.770 -0.997 RESID 149 (S): H 8.209 8.209 8.298 -0.089 RESID 150 (I): N 123.218 123.218 121.962 1.256 RESID 150 (I): C 175.838 175.838 175.411 0.427 RESID 150 (I): CA 61.409 61.409 61.613 -0.204 RESID 150 (I): CB 37.304 37.304 37.654 -0.350 RESID 150 (I): H 8.462 8.462 8.571 -0.109 RESID 151 (L): N 120.025 120.025 123.661 -3.636 RESID 151 (L): C 177.716 177.716 177.249 0.467 RESID 151 (L): CA 56.064 56.064 57.477 -1.413 RESID 151 (L): CB 40.557 40.557 42.213 -1.656 RESID 151 (L): H 7.571 7.571 8.308 -0.737 RESID 152 (D): N 116.908 116.908 114.068 2.840 RESID 152 (D): C 175.895 175.895 175.723 0.172 RESID 152 (D): CA 53.746 53.746 53.135 0.611 RESID 152 (D): CB 41.286 41.286 40.568 0.718 RESID 152 (D): H 7.630 7.630 8.448 -0.818 RESID 153 (I): N 122.319 122.319 123.875 -1.556 RESID 153 (I): C 173.853 173.853 174.796 -0.943 RESID 153 (I): CA 59.638 59.638 60.867 -1.229 RESID 153 (I): CB 34.747 34.747 35.811 -1.064 RESID 153 (I): H 7.403 7.403 7.440 -0.037 RESID 154 (R): N 124.387 124.387 126.052 -1.665 RESID 154 (R): C 175.827 175.827 175.115 0.712 RESID 154 (R): CA 53.765 53.765 53.959 -0.194 RESID 154 (R): CB 31.680 31.680 32.699 -1.019 RESID 154 (R): H 8.139 8.139 7.905 0.234 RESID 155 (Q): N 127.249 127.249 125.438 1.811 RESID 155 (Q): C 177.138 177.138 176.262 0.876 RESID 155 (Q): CA 55.402 55.402 56.176 -0.774 RESID 155 (Q): CB 26.369 26.369 29.013 -2.644 RESID 155 (Q): H 7.672 7.672 7.660 0.012 RESID 156 (G): N 116.938 116.938 113.545 3.393 RESID 156 (G): C 173.487 173.487 174.879 -1.392 RESID 156 (G): CA 44.636 44.636 43.360 1.276 RESID 156 (G): H 9.758 9.758 8.859 0.899 RESID 157 (P): C 177.032 177.032 177.217 -0.185 RESID 157 (P): CA 65.230 65.230 64.672 0.558 RESID 157 (P): CB 29.734 29.734 32.025 -2.291 RESID 158 (K): N 115.461 115.461 115.972 -0.511 RESID 158 (K): C 175.647 175.647 175.710 -0.063 RESID 158 (K): CA 53.583 53.583 55.259 -1.676 RESID 158 (K): CB 31.253 31.253 32.768 -1.515 RESID 158 (K): H 8.450 8.450 8.060 0.390 RESID 159 (E): N 126.095 126.095 122.147 3.948 RESID 159 (E): C 174.613 174.613 174.860 -0.247 RESID 159 (E): CA 53.043 53.043 53.572 -0.529 RESID 159 (E): CB 30.960 30.960 30.314 0.646 RESID 159 (E): H 6.953 6.953 7.557 -0.604 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.216 -0.235 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 124.889 3.398 RESID 161 (F): C 176.802 176.802 176.926 -0.124 RESID 161 (F): CA 62.535 62.535 62.363 0.172 RESID 161 (F): CB 38.448 38.448 39.748 -1.300 RESID 161 (F): H 9.394 9.394 9.165 0.229 RESID 162 (R): N 116.012 116.012 117.416 -1.404 RESID 162 (R): C 177.306 177.306 177.821 -0.515 RESID 162 (R): CA 59.309 59.309 59.078 0.231 RESID 162 (R): CB 28.973 28.973 28.993 -0.020 RESID 162 (R): H 8.971 8.971 8.284 0.687 RESID 163 (D): N 119.311 119.311 120.342 -1.031 RESID 163 (D): C 178.200 178.200 177.694 0.506 RESID 163 (D): CA 56.674 56.674 56.557 0.117 RESID 163 (D): CB 39.404 39.404 40.772 -1.368 RESID 163 (D): H 6.904 6.904 7.728 -0.824 RESID 164 (Y): N 124.751 124.751 121.829 2.922 RESID 164 (Y): C 175.827 175.827 177.614 -1.787 RESID 164 (Y): CA 59.022 59.022 60.897 -1.875 RESID 164 (Y): CB 37.334 37.334 38.214 -0.880 RESID 164 (Y): H 7.530 7.530 7.605 -0.075 RESID 165 (V): N 120.451 120.451 118.883 1.568 RESID 165 (V): C 177.809 177.809 177.715 0.094 RESID 165 (V): CA 65.890 65.890 66.818 -0.928 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.983 0.216 RESID 166 (D): N 117.911 117.911 119.452 -1.541 RESID 166 (D): C 178.810 178.810 178.612 0.198 RESID 166 (D): CA 57.211 57.211 57.401 -0.190 RESID 166 (D): CB 40.419 40.419 40.594 -0.175 RESID 166 (D): H 7.436 7.436 7.762 -0.326 RESID 167 (R): N 119.417 119.417 119.469 -0.052 RESID 167 (R): C 178.956 178.956 178.677 0.279 RESID 167 (R): CA 59.500 59.500 58.961 0.539 RESID 167 (R): CB 29.748 29.748 29.800 -0.052 RESID 167 (R): H 7.846 7.846 7.924 -0.078 RESID 168 (F): N 124.802 124.802 121.534 3.268 RESID 168 (F): C 177.173 177.173 177.111 0.062 RESID 168 (F): CA 61.738 61.738 61.881 -0.143 RESID 168 (F): CB 38.397 38.397 38.753 -0.356 RESID 168 (F): H 8.937 8.937 8.570 0.367 RESID 169 (Y): N 116.773 116.773 119.545 -2.772 RESID 169 (Y): C 178.933 178.933 177.306 1.627 RESID 169 (Y): CA 62.795 62.795 61.712 1.083 RESID 169 (Y): CB 36.463 36.463 38.574 -2.111 RESID 169 (Y): H 8.588 8.588 8.710 -0.122 RESID 170 (K): N 121.137 121.137 119.587 1.550 RESID 170 (K): C 179.460 179.460 178.958 0.502 RESID 170 (K): CA 59.469 59.469 59.839 -0.370 RESID 170 (K): CB 31.416 31.416 32.301 -0.885 RESID 170 (K): H 8.188 8.188 8.334 -0.146 RESID 171 (T): N 117.164 117.164 116.326 0.838 RESID 171 (T): C 175.757 175.757 176.543 -0.786 RESID 171 (T): CA 65.985 65.985 66.172 -0.187 RESID 171 (T): CB 67.866 67.866 68.649 -0.783 RESID 171 (T): H 7.593 7.593 7.848 -0.255 RESID 172 (L): N 122.652 122.652 122.535 0.117 RESID 172 (L): C 178.272 178.272 178.036 0.236 RESID 172 (L): CA 57.093 57.093 57.532 -0.439 RESID 172 (L): CB 41.061 41.061 41.400 -0.339 RESID 172 (L): H 7.822 7.822 8.070 -0.248 RESID 173 (R): N 116.836 116.836 117.805 -0.969 RESID 173 (R): C 177.861 177.861 177.701 0.160 RESID 173 (R): CA 57.454 57.454 57.916 -0.463 RESID 173 (R): CB 28.836 28.836 29.444 -0.608 RESID 173 (R): H 7.868 7.868 7.906 -0.038 RESID 174 (A): N 122.072 122.072 118.640 3.432 RESID 174 (A): C 178.754 178.754 177.271 1.483 RESID 174 (A): CA 53.140 53.140 52.306 0.834 RESID 174 (A): CB 17.696 17.696 19.123 -1.427 RESID 174 (A): H 7.502 7.502 7.237 0.265 RESID 175 (E): N 118.608 118.608 119.424 -0.816 RESID 175 (E): CA 56.862 56.862 55.501 1.361 RESID 175 (E): CB 29.061 29.061 30.542 -1.481 RESID 175 (E): H 7.891 7.891 7.344 0.547 RESID 176 (Q): C 176.010 176.010 174.374 1.636 RESID 176 (Q): CA 55.871 55.871 54.865 1.006 RESID 176 (Q): CB 27.612 27.612 27.064 0.548 RESID 177 (A): N 123.211 123.211 124.438 -1.227 RESID 177 (A): C 177.935 177.935 175.920 2.015 RESID 177 (A): CA 52.492 52.492 51.055 1.437 RESID 177 (A): CB 18.267 18.267 21.070 -2.803 RESID 177 (A): H 7.910 7.910 7.710 0.200 RESID 178 (S): N 114.405 114.405 114.255 0.150 RESID 178 (S): C 174.829 174.829 176.470 -1.641 RESID 178 (S): CA 57.818 57.818 58.030 -0.212 RESID 178 (S): CB 63.324 63.324 64.414 -1.090 RESID 178 (S): H 8.050 8.050 8.408 -0.358 RESID 179 (Q): N 121.601 121.601 122.627 -1.026 RESID 179 (Q): CA 56.477 56.477 59.237 -2.760 RESID 179 (Q): CB 28.612 28.612 28.674 -0.062 RESID 179 (Q): H 8.387 8.387 8.949 -0.562 RESID 182 (K): C 177.038 177.038 178.845 -1.807 RESID 183 (N): N 119.440 119.440 118.908 0.532 RESID 183 (N): C 175.535 175.535 177.093 -1.558 RESID 183 (N): CA 53.510 53.510 56.064 -2.554 RESID 183 (N): CB 38.063 38.063 38.283 -0.220 RESID 183 (N): H 8.361 8.361 8.305 0.056 RESID 184 (A): N 123.874 123.874 122.119 1.755 RESID 184 (A): C 178.395 178.395 179.454 -1.059 RESID 184 (A): CA 53.252 53.252 55.090 -1.838 RESID 184 (A): CB 18.013 18.013 18.292 -0.279 RESID 184 (A): H 8.113 8.113 7.623 0.490 RESID 185 (A): N 122.374 122.374 121.248 1.126 RESID 185 (A): C 179.011 179.011 179.392 -0.381 RESID 185 (A): CA 52.991 52.991 55.586 -2.595 RESID 185 (A): CB 17.509 17.509 18.442 -0.933 RESID 185 (A): H 8.228 8.228 7.851 0.377 RESID 186 (T): N 114.868 114.868 111.390 3.478 RESID 186 (T): C 175.524 175.524 176.594 -1.070 RESID 186 (T): CA 64.805 64.805 65.910 -1.105 RESID 186 (T): CB 68.599 68.599 68.816 -0.217 RESID 186 (T): H 8.065 8.065 8.012 0.053 RESID 187 (E): N 120.429 120.429 121.082 -0.653 RESID 187 (E): C 177.966 177.966 177.768 0.198 RESID 187 (E): CA 59.121 59.121 58.606 0.515 RESID 187 (E): CB 28.388 28.388 30.292 -1.904 RESID 187 (E): H 8.501 8.501 8.158 0.343 RESID 188 (T): N 113.138 113.138 110.004 3.134 RESID 188 (T): C 176.432 176.432 175.872 0.560 RESID 188 (T): CA 64.518 64.518 63.367 1.151 RESID 188 (T): CB 68.412 68.412 70.464 -2.052 RESID 188 (T): H 7.655 7.655 8.183 -0.528 RESID 189 (L): N 123.675 123.675 124.819 -1.144 RESID 189 (L): C 177.464 177.464 177.691 -0.227 RESID 189 (L): CA 57.020 57.020 57.923 -0.903 RESID 189 (L): CB 41.061 41.061 41.741 -0.680 RESID 189 (L): H 7.774 7.774 7.772 0.002 RESID 190 (L): N 119.986 119.986 119.327 0.659 RESID 190 (L): C 180.380 180.380 177.865 2.515 RESID 190 (L): CA 57.020 57.020 57.331 -0.311 RESID 190 (L): CB 40.622 40.622 41.238 -0.616 RESID 190 (L): H 7.555 7.555 7.629 -0.074 RESID 191 (V): N 117.204 117.204 114.634 2.570 RESID 191 (V): C 177.419 177.419 178.814 -1.395 RESID 191 (V): CA 65.633 65.633 65.382 0.251 RESID 191 (V): CB 30.956 30.956 31.704 -0.748 RESID 191 (V): H 7.362 7.362 7.440 -0.078 RESID 192 (Q): N 117.410 117.410 121.343 -3.933 RESID 192 (Q): C 177.688 177.688 177.701 -0.013 RESID 192 (Q): CA 58.390 58.390 58.560 -0.171 RESID 192 (Q): CB 27.993 27.993 28.619 -0.626 RESID 192 (Q): H 7.833 7.833 8.564 -0.731 RESID 193 (N): N 115.828 115.828 115.268 0.560 RESID 193 (N): C 174.885 174.885 173.957 0.928 RESID 193 (N): CA 52.412 52.412 52.777 -0.365 RESID 193 (N): CB 37.762 37.762 39.210 -1.448 RESID 193 (N): H 7.754 7.754 8.430 -0.676 RESID 194 (A): N 124.973 124.973 122.665 2.308 RESID 194 (A): C 175.707 175.707 176.767 -1.060 RESID 194 (A): CA 51.299 51.299 51.928 -0.629 RESID 194 (A): CB 17.899 17.899 19.601 -1.702 RESID 194 (A): H 7.223 7.223 7.473 -0.250 RESID 195 (N): N 119.681 119.681 119.750 -0.069 RESID 195 (N): C 172.979 172.979 175.360 -2.381 RESID 195 (N): CA 50.977 50.977 52.240 -1.263 RESID 195 (N): CB 34.826 34.826 37.689 -2.863 RESID 195 (N): H 8.998 8.998 8.318 0.680 RESID 196 (P): C 178.957 178.957 178.177 0.780 RESID 196 (P): CA 66.313 66.313 66.028 0.285 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 116.203 -0.231 RESID 197 (D): C 179.114 179.114 178.251 0.863 RESID 197 (D): CA 56.882 56.882 56.288 0.594 RESID 197 (D): CB 40.323 40.323 40.740 -0.417 RESID 197 (D): H 7.626 7.626 9.228 -1.602 RESID 198 (C): N 116.920 116.920 119.991 -3.071 RESID 198 (C): C 176.548 176.548 176.000 0.548 RESID 198 (C): CA 63.112 63.112 61.536 1.576 RESID 198 (C): CB 27.065 27.065 27.720 -0.655 RESID 198 (C): H 8.484 8.484 7.952 0.532 RESID 199 (K): N 122.047 122.047 121.158 0.889 RESID 199 (K): C 178.115 178.115 178.573 -0.458 RESID 199 (K): CA 60.964 60.964 60.105 0.859 RESID 199 (K): CB 31.374 31.374 32.382 -1.008 RESID 199 (K): H 9.403 9.403 8.594 0.809 RESID 200 (T): N 113.368 113.368 112.647 0.721 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.761 0.458 RESID 200 (T): CB 68.305 68.305 68.409 -0.104 RESID 200 (T): H 7.513 7.513 7.698 -0.185 RESID 201 (I): N 122.754 122.754 121.755 0.999 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.969 -0.002 RESID 201 (I): CB 37.242 37.242 37.827 -0.584 RESID 201 (I): H 6.717 6.717 7.056 -0.339 RESID 202 (L): N 119.172 119.172 120.422 -1.250 RESID 202 (L): C 180.658 180.658 178.972 1.686 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.431 -0.444 RESID 202 (L): H 8.393 8.393 8.473 -0.080 RESID 203 (K): N 119.364 119.364 118.410 0.954 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.903 0.394 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.453 -0.046 RESID 204 (A): N 120.509 120.509 121.029 -0.520 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.781 1.149 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.262 -1.696 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.396 41.396 42.803 -1.407 RESID 205 (L): H 7.325 7.325 7.188 0.137 RESID 206 (G): N 104.977 104.977 107.534 -2.557 RESID 206 (G): C 171.732 171.732 175.022 -3.290 RESID 206 (G): CA 43.912 43.912 44.320 -0.408 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.598 0.505 RESID 207 (P): CA 63.017 63.017 63.922 -0.905 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.983 3.007 RESID 208 (G): C 174.548 174.548 173.580 0.968 RESID 208 (G): CA 44.911 44.911 44.448 0.463 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.913 -1.242 RESID 209 (A): C 177.737 177.737 177.457 0.280 RESID 209 (A): CA 52.003 52.003 52.458 -0.455 RESID 209 (A): CB 18.649 18.649 19.465 -0.816 RESID 209 (A): H 7.060 7.060 7.809 -0.749 RESID 210 (T): N 113.573 113.573 118.762 -5.189 RESID 210 (T): C 175.876 175.876 175.914 -0.038 RESID 210 (T): CA 59.969 59.969 61.240 -1.271 RESID 210 (T): CB 70.921 70.921 70.070 0.851 RESID 210 (T): H 8.509 8.509 7.820 0.689 RESID 211 (L): N 122.818 122.818 125.818 -3.000 RESID 211 (L): C 179.156 179.156 178.394 0.762 RESID 211 (L): CA 57.717 57.717 58.341 -0.624 RESID 211 (L): CB 40.094 40.094 41.513 -1.419 RESID 211 (L): H 8.808 8.808 8.731 0.077 RESID 212 (E): N 117.954 117.954 118.404 -0.450 RESID 212 (E): C 179.562 179.562 178.992 0.570 RESID 212 (E): CA 59.912 59.912 60.107 -0.195 RESID 212 (E): CB 28.175 28.175 28.847 -0.672 RESID 212 (E): H 8.486 8.486 8.946 -0.460 RESID 213 (E): N 120.923 120.923 119.123 1.800 RESID 213 (E): C 180.145 180.145 179.220 0.925 RESID 213 (E): CA 59.008 59.008 59.334 -0.327 RESID 213 (E): CB 28.702 28.702 29.331 -0.628 RESID 213 (E): H 7.686 7.686 7.444 0.242 RESID 214 (M): N 120.367 120.367 119.081 1.286 RESID 214 (M): C 177.479 177.479 178.415 -0.936 RESID 214 (M): CA 59.799 59.799 59.757 0.042 RESID 214 (M): CB 32.189 32.189 32.683 -0.494 RESID 214 (M): H 8.438 8.438 8.440 -0.002 RESID 215 (M): N 117.265 117.265 119.339 -2.074 RESID 215 (M): C 179.727 179.727 178.150 1.577 RESID 215 (M): CA 58.940 58.940 58.571 0.369 RESID 215 (M): CB 31.807 31.807 32.102 -0.295 RESID 215 (M): H 8.680 8.680 8.401 0.279 RESID 216 (T): N 117.065 117.065 114.987 2.078 RESID 216 (T): C 176.723 176.723 177.063 -0.340 RESID 216 (T): CA 66.075 66.075 66.481 -0.406 RESID 216 (T): CB 68.120 68.120 68.749 -0.629 RESID 216 (T): H 8.238 8.238 8.035 0.203 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.436 -0.008 RESID 217 (A): CB 18.026 18.026 18.527 -0.501 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.338 -5.020 RESID 218 (C): C 175.569 175.569 174.063 1.506 RESID 218 (C): CA 59.945 59.945 57.892 2.053 RESID 218 (C): CB 27.627 27.627 28.172 -0.545 RESID 218 (C): H 7.318 7.318 7.664 -0.346 RESID 219 (Q): N 122.549 122.549 121.410 1.139 RESID 219 (Q): C 176.515 176.515 176.293 0.222 RESID 219 (Q): CA 57.863 57.863 57.310 0.553 RESID 219 (Q): CB 27.685 27.685 28.919 -1.234 RESID 219 (Q): H 7.437 7.437 7.429 0.008 RESID 220 (G): N 110.115 110.115 113.856 -3.741 RESID 220 (G): C 174.546 174.546 174.033 0.513 RESID 220 (G): CA 44.931 44.931 45.429 -0.498 RESID 220 (G): H 8.555 8.555 8.692 -0.137 N HA C CA CB H RESID 3 (V): -0.415 ----- -0.290 -1.849 -2.161 -0.119 RESID 4 (Q): 0.696 ----- 1.030 0.136 -0.810 -0.258 RESID 5 (N): 1.011 ----- 0.011 -3.432 -0.941 0.038 RESID 6 (L): -2.877 ----- 1.356 -0.239 -1.432 -0.467 RESID 7 (Q): -1.586 ----- -0.076 0.244 -0.520 -0.454 RESID 8 (G): 0.632 ----- 0.241 -0.063 ----- 0.465 RESID 9 (Q): 1.029 ----- -0.331 -1.209 -0.670 -0.185 RESID 10 (M): -1.531 ----- -0.056 -0.647 -0.691 -0.216 RESID 11 (V): -3.584 ----- 0.016 0.264 -1.662 0.051 RESID 12 (H): -1.513 ----- ----- 1.242 0.895 0.168 RESID 13 (Q): -0.962 ----- 0.210 -0.252 0.654 0.101 RESID 14 (A): -2.630 ----- 0.149 -0.481 -1.577 0.107 RESID 15 (I): -0.343 ----- -1.870 -0.274 -0.680 -0.282 RESID 16 (S): 1.229 ----- -0.005 -0.865 -1.182 -0.025 RESID 17 (P): ----- ----- 0.687 -0.356 -0.730 ----- RESID 18 (R): -0.068 ----- 0.674 -0.420 -0.646 0.261 RESID 19 (T): 1.153 ----- -0.708 -1.087 -0.702 0.228 RESID 20 (L): 0.039 ----- -0.282 -0.774 -1.271 -0.460 RESID 21 (N): -1.275 ----- -0.111 -0.906 -0.552 0.180 RESID 22 (A): -1.226 ----- ----- -0.691 -0.718 -0.344 RESID 23 (W): ----- ----- -2.208 -2.094 -0.545 ----- RESID 24 (V): 0.056 ----- 0.416 0.014 -0.553 0.084 RESID 25 (K): -3.466 ----- 0.045 -1.041 -1.538 0.176 RESID 26 (V): ----- ----- -0.519 -1.093 ----- ----- RESID 27 (V): 1.639 ----- 1.229 -0.855 -0.929 -0.153 RESID 28 (E): 1.022 ----- -0.640 -0.511 -0.552 0.593 RESID 29 (E): -2.169 ----- -0.370 -0.080 -0.352 -0.038 RESID 30 (K): -4.148 ----- 0.957 0.904 1.540 -0.012 RESID 31 (A): 0.043 ----- -3.116 -2.094 -1.808 0.390 RESID 32 (F): -0.026 ----- 0.435 2.841 -1.508 -0.233 RESID 33 (S): -5.168 ----- -1.142 -0.305 0.248 -0.344 RESID 34 (P): ----- ----- 0.209 0.363 -0.976 ----- RESID 35 (E): 0.513 ----- -1.164 -0.645 0.301 -0.240 RESID 36 (V): -2.540 ----- -1.163 -1.519 -0.541 0.165 RESID 37 (I): -0.939 ----- 0.403 0.023 -1.428 -0.083 RESID 38 (P): ----- ----- 1.347 -1.046 -1.757 ----- RESID 39 (M): -0.772 ----- -1.098 0.029 -0.730 -0.586 RESID 40 (F): -0.123 ----- 1.444 -0.207 -1.245 -0.144 RESID 41 (S): 0.226 ----- 0.344 1.128 ----- 0.320 RESID 42 (A): -0.286 ----- 0.114 -0.283 -1.460 0.274 RESID 44 (S): 0.206 ----- 0.545 -0.054 -0.278 -0.202 RESID 45 (E): 1.952 ----- 0.555 0.202 -1.248 -0.178 RESID 46 (G): 3.538 ----- 0.552 0.170 ----- 0.635 RESID 47 (A): -4.623 ----- 1.169 0.669 -0.146 -0.097 RESID 48 (T): -6.580 ----- -0.085 -0.771 0.473 0.676 RESID 49 (P): ----- ----- -1.581 0.435 -1.925 ----- RESID 50 (Q): -0.831 ----- 0.926 0.683 0.065 0.069 RESID 51 (D): 0.098 ----- -0.803 -0.088 0.162 0.239 RESID 52 (L): 0.443 ----- -0.018 -0.374 -2.286 -0.263 RESID 53 (N): 0.724 ----- 0.533 -0.117 -1.746 0.222 RESID 54 (T): 2.153 ----- 0.241 -0.093 -1.195 0.364 RESID 55 (M): 0.093 ----- 0.092 0.377 -0.440 -0.077 RESID 56 (L): 0.037 ----- -0.116 -0.485 -1.189 0.471 RESID 57 (N): -1.002 ----- -0.251 -1.552 -1.169 -0.184 RESID 58 (T): -3.262 ----- -0.976 -1.629 -0.157 -0.349 RESID 59 (V): 5.059 ----- -1.006 2.039 -1.288 -0.209 RESID 60 (G): 2.640 ----- -0.845 -2.371 ----- 0.634 RESID 61 (G): 0.495 ----- -1.477 -1.086 ----- -0.189 RESID 62 (H): -2.810 ----- ----- -0.655 0.550 0.442 RESID 63 (Q): -4.881 ----- 1.062 0.342 -1.487 0.363 RESID 64 (A): 0.383 ----- 1.571 -0.574 -1.034 0.210 RESID 65 (A): 0.295 ----- -0.071 -0.594 -1.046 -0.308 RESID 66 (M): -3.029 ----- 1.381 -2.812 -2.902 -0.157 RESID 67 (Q): 1.251 ----- 0.214 -0.800 -1.958 -0.068 RESID 68 (M): 1.543 ----- 0.543 2.118 0.155 -0.179 RESID 69 (L): 3.084 ----- -0.539 0.508 -0.378 -0.207 RESID 70 (K): -0.680 ----- 0.143 -0.865 -1.467 -0.053 RESID 71 (E): 1.313 ----- 0.106 -0.066 -0.809 0.220 RESID 72 (T): 0.122 ----- -0.499 -0.409 -0.639 0.054 RESID 73 (I): 0.916 ----- -0.759 -0.715 -0.880 -0.258 RESID 74 (N): -0.679 ----- 1.204 -0.959 -1.329 -0.368 RESID 75 (E): 2.104 ----- 0.787 -0.642 -1.067 0.055 RESID 76 (E): 2.121 ----- 0.963 -0.681 -2.308 -0.012 RESID 77 (A): 3.019 ----- -0.696 -0.439 -1.349 0.301 RESID 78 (A): -0.513 ----- 1.132 -0.408 -1.479 -0.243 RESID 79 (E): 1.995 ----- 0.110 -0.851 -1.254 -0.036 RESID 80 (W): -1.380 ----- 1.690 0.654 -0.846 -0.444 RESID 81 (D): 1.186 ----- 0.192 0.260 -1.425 -0.010 RESID 82 (R): 2.338 ----- -0.454 0.520 -0.428 0.372 RESID 83 (L): -0.555 ----- -0.465 -1.749 -0.798 -0.175 RESID 84 (H): 1.663 ----- ----- -0.067 -2.267 -0.107 RESID 85 (P): ----- ----- 0.440 0.240 -1.274 ----- RESID 86 (V): 1.064 ----- 0.927 -0.913 -0.248 -0.122 RESID 87 (H): -0.088 ----- ----- -0.071 -1.636 0.309 RESID 88 (A): -0.636 ----- -0.411 -0.695 -1.076 -0.077 RESID 89 (G): 0.241 ----- -1.700 -0.119 ----- -0.285 RESID 90 (P): ----- ----- 0.699 -0.002 -1.235 ----- RESID 91 (I): 0.103 ----- -0.350 -0.051 -0.193 0.041 RESID 92 (A): 0.150 ----- -1.900 -0.861 -1.445 -0.102 RESID 93 (P): ----- ----- 0.981 -0.876 -1.247 ----- RESID 94 (G): 8.571 ----- 0.341 -0.042 ----- 0.476 RESID 95 (Q): 1.506 ----- 0.059 -0.203 -2.556 -0.099 RESID 96 (M): 1.311 ----- 0.629 0.051 -1.636 0.012 RESID 97 (R): -2.918 ----- -0.966 -1.705 -2.359 0.084 RESID 98 (E): -1.564 ----- -0.478 -1.037 -0.893 -0.093 RESID 99 (P): ----- ----- 0.778 0.201 ----- ----- RESID 100 (R): 1.619 ----- -0.018 -2.384 -2.144 1.101 RESID 101 (G): 7.892 ----- -0.026 0.619 ----- 2.335 RESID 102 (S): -0.479 ----- 1.112 -0.720 -1.007 0.766 RESID 103 (D): -0.460 ----- 1.713 -0.613 0.228 -0.052 RESID 104 (I): 7.075 ----- -3.803 1.292 -1.724 -0.092 RESID 105 (A): -5.709 ----- -0.327 -1.534 -1.553 -0.656 RESID 106 (G): -4.337 ----- -1.771 -0.819 ----- -0.369 RESID 107 (T): -1.356 ----- 1.223 -1.479 -0.749 0.232 RESID 108 (T): -5.415 ----- -0.713 -1.147 -0.911 -0.522 RESID 109 (S): -3.612 ----- 0.907 -3.593 1.204 -0.861 RESID 110 (T): -3.821 ----- 0.423 -2.490 0.538 0.454 RESID 111 (L): -2.744 ----- -0.060 -1.346 -1.579 0.131 RESID 112 (Q): -1.812 ----- 1.776 -0.590 -0.913 -0.654 RESID 113 (E): 2.516 ----- -1.293 -0.974 -0.375 -0.886 RESID 114 (Q): -1.396 ----- -0.531 0.209 -1.974 -0.272 RESID 115 (I): -1.583 ----- 1.405 0.203 -0.436 -0.071 RESID 116 (G): 3.320 ----- -0.727 -0.138 ----- -0.123 RESID 117 (W): -1.589 ----- 0.699 1.925 -2.448 0.155 RESID 118 (M): -1.161 ----- 0.119 0.441 0.909 0.096 RESID 119 (T): -2.919 ----- -0.794 -1.130 -0.103 0.010 RESID 120 (H): 0.052 ----- ----- -0.333 -3.070 -0.561 RESID 121 (N): -0.607 ----- -1.223 -2.474 0.507 -0.364 RESID 123 (P): ----- ----- 1.238 0.472 -0.446 ----- RESID 124 (I): 0.570 ----- 1.581 0.673 -1.168 -0.379 RESID 125 (P): ----- ----- -0.086 0.383 -2.260 ----- RESID 126 (V): -2.824 ----- -0.635 -0.173 -0.819 0.924 RESID 127 (G): -1.827 ----- -0.923 -0.488 ----- -0.706 RESID 128 (E): -0.387 ----- 0.779 -1.162 -1.051 -0.080 RESID 129 (I): 1.439 ----- -1.155 -0.154 -0.516 0.060 RESID 130 (Y): -2.305 ----- 1.167 -4.661 -1.963 -0.473 RESID 131 (K): -2.714 ----- -0.849 0.220 -1.096 0.075 RESID 132 (R): -1.619 ----- 0.425 -0.127 -1.673 -0.327 RESID 133 (W): 3.658 ----- -0.537 -0.891 -0.123 0.293 RESID 134 (I): -0.359 ----- -0.055 -0.815 -0.554 0.445 RESID 135 (I): 1.552 ----- 0.374 0.381 -1.099 0.601 RESID 136 (L): 1.996 ----- 1.825 0.318 -1.099 -0.022 RESID 137 (G): 1.529 ----- -0.580 -0.047 ----- 0.107 RESID 138 (L): 0.549 ----- 0.205 -0.184 -0.607 1.002 RESID 139 (N): 0.192 ----- 0.358 0.001 0.181 0.274 RESID 140 (K): -0.842 ----- -0.149 1.031 -0.435 -0.071 RESID 141 (I): 0.376 ----- 0.824 -1.044 -0.690 -0.014 RESID 142 (V): -2.169 ----- 0.871 -0.950 -1.208 0.162 RESID 143 (R): -0.919 ----- -0.424 -0.974 -1.471 -0.676 RESID 144 (M): -2.472 ----- 0.768 -0.594 -1.713 -0.145 RESID 145 (Y): -0.723 ----- 2.156 0.703 2.425 -0.256 RESID 146 (S): 6.521 ----- ----- -0.023 -2.097 0.319 RESID 147 (P): ----- ----- 0.867 0.224 -1.349 ----- RESID 148 (T): 2.700 ----- 1.119 0.891 -1.230 0.095 RESID 149 (S): 1.333 ----- 2.796 -0.613 -0.997 -0.089 RESID 150 (I): 1.256 ----- 0.427 -0.204 -0.350 -0.109 RESID 151 (L): -3.636 ----- 0.467 -1.413 -1.656 -0.737 RESID 152 (D): 2.840 ----- 0.172 0.611 0.718 -0.818 RESID 153 (I): -1.556 ----- -0.943 -1.229 -1.064 -0.037 RESID 154 (R): -1.665 ----- 0.712 -0.194 -1.019 0.234 RESID 155 (Q): 1.811 ----- 0.876 -0.774 -2.644 0.012 RESID 156 (G): 3.393 ----- -1.392 1.276 ----- 0.899 RESID 157 (P): ----- ----- -0.185 0.558 -2.291 ----- RESID 158 (K): -0.511 ----- -0.063 -1.676 -1.515 0.390 RESID 159 (E): 3.948 ----- -0.247 -0.529 0.646 -0.604 RESID 160 (P): ----- ----- 0.600 -0.235 -0.570 ----- RESID 161 (F): 3.398 ----- -0.124 0.172 -1.300 0.229 RESID 162 (R): -1.404 ----- -0.515 0.231 -0.020 0.687 RESID 163 (D): -1.031 ----- 0.506 0.117 -1.368 -0.824 RESID 164 (Y): 2.922 ----- -1.787 -1.875 -0.880 -0.075 RESID 165 (V): 1.568 ----- 0.094 -0.928 -0.577 0.216 RESID 166 (D): -1.541 ----- 0.198 -0.190 -0.175 -0.326 RESID 167 (R): -0.052 ----- 0.279 0.539 -0.052 -0.078 RESID 168 (F): 3.268 ----- 0.062 -0.143 -0.356 0.367 RESID 169 (Y): -2.772 ----- 1.627 1.083 -2.111 -0.122 RESID 170 (K): 1.550 ----- 0.502 -0.370 -0.885 -0.146 RESID 171 (T): 0.838 ----- -0.786 -0.187 -0.783 -0.255 RESID 172 (L): 0.117 ----- 0.236 -0.439 -0.339 -0.248 RESID 173 (R): -0.969 ----- 0.160 -0.463 -0.608 -0.038 RESID 174 (A): 3.432 ----- 1.483 0.834 -1.427 0.265 RESID 175 (E): -0.816 ----- ----- 1.361 -1.481 0.547 RESID 176 (Q): ----- ----- 1.636 1.006 0.548 ----- RESID 177 (A): -1.227 ----- 2.015 1.437 -2.803 0.200 RESID 178 (S): 0.150 ----- -1.641 -0.212 -1.090 -0.358 RESID 179 (Q): -1.026 ----- ----- -2.760 -0.062 -0.562 RESID 182 (K): ----- ----- -1.807 ----- ----- ----- RESID 183 (N): 0.532 ----- -1.558 -2.554 -0.220 0.056 RESID 184 (A): 1.755 ----- -1.059 -1.838 -0.279 0.490 RESID 185 (A): 1.126 ----- -0.381 -2.595 -0.933 0.377 RESID 186 (T): 3.478 ----- -1.070 -1.105 -0.217 0.053 RESID 187 (E): -0.653 ----- 0.198 0.515 -1.904 0.343 RESID 188 (T): 3.134 ----- 0.560 1.151 -2.052 -0.528 RESID 189 (L): -1.144 ----- -0.227 -0.903 -0.680 0.002 RESID 190 (L): 0.659 ----- 2.515 -0.311 -0.616 -0.074 RESID 191 (V): 2.570 ----- -1.395 0.251 -0.748 -0.078 RESID 192 (Q): -3.933 ----- -0.013 -0.171 -0.626 -0.731 RESID 193 (N): 0.560 ----- 0.928 -0.365 -1.448 -0.676 RESID 194 (A): 2.308 ----- -1.060 -0.629 -1.702 -0.250 RESID 195 (N): -0.069 ----- -2.381 -1.263 -2.863 0.680 RESID 196 (P): ----- ----- 0.780 0.285 -0.608 ----- RESID 197 (D): -0.231 ----- 0.863 0.594 -0.417 -1.602 RESID 198 (C): -3.071 ----- 0.548 1.576 -0.655 0.532 RESID 199 (K): 0.889 ----- -0.458 0.859 -1.008 0.809 RESID 200 (T): 0.721 ----- -0.139 0.458 -0.104 -0.185 RESID 201 (I): 0.999 ----- 0.119 -0.002 -0.584 -0.339 RESID 202 (L): -1.250 ----- 1.686 -0.626 -0.444 -0.080 RESID 203 (K): 0.954 ----- 1.245 0.394 -1.869 -0.046 RESID 204 (A): -0.520 ----- 1.203 1.149 -1.833 -0.343 RESID 205 (L): -1.696 ----- 0.981 1.776 -1.407 0.137 RESID 206 (G): -2.557 ----- -3.290 -0.408 ----- -0.995 RESID 207 (P): ----- ----- 0.505 -0.905 -1.163 ----- RESID 208 (G): 3.007 ----- 0.968 0.463 ----- 0.369 RESID 209 (A): -1.242 ----- 0.280 -0.455 -0.816 -0.749 RESID 210 (T): -5.189 ----- -0.038 -1.271 0.851 0.689 RESID 211 (L): -3.000 ----- 0.762 -0.624 -1.419 0.077 RESID 212 (E): -0.450 ----- 0.570 -0.195 -0.672 -0.460 RESID 213 (E): 1.800 ----- 0.925 -0.327 -0.628 0.242 RESID 214 (M): 1.286 ----- -0.936 0.042 -0.494 -0.002 RESID 215 (M): -2.074 ----- 1.577 0.369 -0.295 0.279 RESID 216 (T): 2.078 ----- -0.340 -0.406 -0.629 0.203 RESID 217 (A): -1.281 ----- 0.993 -0.008 -0.501 -0.276 RESID 218 (C): -5.020 ----- 1.506 2.053 -0.545 -0.346 RESID 219 (Q): 1.139 ----- 0.222 0.553 -1.234 0.008 RESID 220 (G): -3.741 ----- 0.513 -0.498 ----- -0.137 DATA CS_STAT_INFO N RMS: 2.420 ppm Count: 196 Average Difference: 0.077 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 206 Average Difference: -0.094 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 214 Average Difference: 0.332 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 196 Average Difference: 0.934 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 196 Average Difference: 0.011 +/- 0.433 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.956 4.835 RESID 2 (I): C 175.063 175.063 174.600 0.463 RESID 2 (I): CA 60.065 60.065 59.670 0.394 RESID 2 (I): CB 36.867 36.867 41.267 -4.400 RESID 2 (I): H 8.831 8.831 7.983 0.848 RESID 3 (V): N 123.354 123.354 123.564 -0.210 RESID 3 (V): C 173.617 173.617 173.903 -0.286 RESID 3 (V): CA 58.823 58.823 60.645 -1.822 RESID 3 (V): CB 34.329 34.329 36.420 -2.091 RESID 3 (V): H 8.860 8.860 9.027 -0.167 RESID 4 (Q): N 122.481 122.481 122.030 0.451 RESID 4 (Q): C 176.888 176.888 175.668 1.220 RESID 4 (Q): CA 54.550 54.550 54.610 -0.060 RESID 4 (Q): CB 29.830 29.830 30.736 -0.906 RESID 4 (Q): H 8.296 8.296 8.518 -0.222 RESID 5 (N): N 124.947 124.947 123.061 1.886 RESID 5 (N): C 177.119 177.119 177.400 -0.281 RESID 5 (N): CA 50.735 50.735 53.638 -2.902 RESID 5 (N): CB 38.044 38.044 39.525 -1.481 RESID 5 (N): H 8.826 8.826 8.790 0.036 RESID 6 (L): N 119.183 119.183 124.278 -5.095 RESID 6 (L): C 178.117 178.117 176.971 1.146 RESID 6 (L): CA 56.988 56.988 57.172 -0.184 RESID 6 (L): CB 40.486 40.486 42.075 -1.589 RESID 6 (L): H 8.105 8.105 8.690 -0.585 RESID 7 (Q): N 116.388 116.388 117.650 -1.262 RESID 7 (Q): C 176.227 176.227 176.146 0.081 RESID 7 (Q): CA 55.791 55.791 55.523 0.268 RESID 7 (Q): CB 27.704 27.704 28.755 -1.051 RESID 7 (Q): H 7.501 7.501 8.205 -0.704 RESID 8 (G): N 108.183 108.183 106.783 1.400 RESID 8 (G): C 174.173 174.173 173.983 0.190 RESID 8 (G): CA 45.064 45.064 45.143 -0.079 RESID 8 (G): H 8.026 8.026 7.624 0.402 RESID 9 (Q): N 120.487 120.487 119.332 1.155 RESID 9 (Q): C 175.131 175.131 175.534 -0.403 RESID 9 (Q): CA 53.886 53.886 55.194 -1.308 RESID 9 (Q): CB 28.735 28.735 29.234 -0.499 RESID 9 (Q): H 7.851 7.851 8.031 -0.180 RESID 10 (M): N 121.210 121.210 123.091 -1.881 RESID 10 (M): C 175.932 175.932 176.349 -0.417 RESID 10 (M): CA 53.785 53.785 54.211 -0.426 RESID 10 (M): CB 30.347 30.347 31.005 -0.658 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 116.755 3.661 RESID 11 (V): C 174.205 174.205 173.887 0.318 RESID 11 (V): CA 59.235 59.235 58.474 0.761 RESID 11 (V): CB 34.596 34.596 34.890 -0.294 RESID 11 (V): H 9.040 9.040 8.984 0.056 RESID 12 (H): N 121.909 121.909 121.870 0.039 RESID 12 (H): CA 56.870 56.870 55.888 0.982 RESID 12 (H): CB 31.668 31.668 31.018 0.650 RESID 12 (H): H 8.642 8.642 8.708 -0.066 RESID 13 (Q): N 126.082 126.082 126.944 -0.862 RESID 13 (Q): C 173.720 173.720 174.058 -0.338 RESID 13 (Q): CA 53.626 53.626 54.150 -0.524 RESID 13 (Q): CB 31.475 31.475 30.761 0.714 RESID 13 (Q): H 7.896 7.896 7.752 0.144 RESID 14 (A): N 125.781 125.781 126.829 -1.048 RESID 14 (A): C 178.131 178.131 177.843 0.288 RESID 14 (A): CA 51.739 51.739 52.198 -0.459 RESID 14 (A): CB 18.009 18.009 19.664 -1.655 RESID 14 (A): H 8.247 8.247 8.291 -0.044 RESID 15 (I): N 121.877 121.877 122.982 -1.105 RESID 15 (I): C 174.650 174.650 176.454 -1.804 RESID 15 (I): CA 61.603 61.603 61.792 -0.189 RESID 15 (I): CB 37.613 37.613 38.172 -0.559 RESID 15 (I): H 8.202 8.202 8.517 -0.315 RESID 16 (S): N 123.697 123.697 123.019 0.678 RESID 16 (S): C 174.298 174.298 174.290 0.008 RESID 16 (S): CA 55.836 55.836 57.652 -1.816 RESID 16 (S): CB 63.057 63.057 63.398 -0.341 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.444 0.383 RESID 17 (P): CA 64.869 64.869 65.563 -0.694 RESID 17 (P): CB 31.142 31.142 32.005 -0.863 RESID 18 (R): N 116.504 116.504 117.195 -0.691 RESID 18 (R): C 179.351 179.351 178.195 1.156 RESID 18 (R): CA 58.833 58.833 59.474 -0.641 RESID 18 (R): CB 28.926 28.926 30.005 -1.079 RESID 18 (R): H 7.897 7.897 8.564 -0.667 RESID 19 (T): N 119.908 119.908 117.749 2.159 RESID 19 (T): C 175.817 175.817 176.718 -0.901 RESID 19 (T): CA 65.762 65.762 66.688 -0.926 RESID 19 (T): CB 67.762 67.762 68.421 -0.659 RESID 19 (T): H 7.618 7.618 7.344 0.274 RESID 20 (L): N 121.346 121.346 122.361 -1.015 RESID 20 (L): C 178.591 178.591 179.263 -0.672 RESID 20 (L): CA 57.830 57.830 58.407 -0.577 RESID 20 (L): CB 40.426 40.426 41.652 -1.226 RESID 20 (L): H 7.956 7.956 8.596 -0.640 RESID 21 (N): N 116.331 116.331 117.487 -1.156 RESID 21 (N): C 177.526 177.526 177.449 0.077 RESID 21 (N): CA 55.679 55.679 56.477 -0.798 RESID 21 (N): CB 37.657 37.657 38.815 -1.158 RESID 21 (N): H 8.517 8.517 8.298 0.219 RESID 22 (A): N 122.526 122.526 123.510 -0.984 RESID 22 (A): CA 54.428 54.428 55.183 -0.755 RESID 22 (A): CB 17.409 17.409 18.030 -0.621 RESID 22 (A): H 7.702 7.702 7.980 -0.278 RESID 23 (W): C 175.906 175.906 178.097 -2.191 RESID 23 (W): CA 58.122 58.122 60.127 -2.005 RESID 23 (W): CB 29.341 29.341 29.898 -0.558 RESID 24 (V): N 118.480 118.480 118.340 0.140 RESID 24 (V): C 178.306 178.306 177.848 0.458 RESID 24 (V): CA 66.097 66.097 66.071 0.026 RESID 24 (V): CB 30.675 30.675 31.200 -0.525 RESID 24 (V): H 8.221 8.221 8.110 0.111 RESID 25 (K): N 118.035 118.035 121.515 -3.480 RESID 25 (K): C 178.704 178.704 178.638 0.066 RESID 25 (K): CA 58.386 58.386 59.434 -1.048 RESID 25 (K): CB 30.792 30.792 32.339 -1.547 RESID 25 (K): H 7.698 7.698 7.510 0.188 RESID 26 (V): C 177.469 177.469 177.923 -0.454 RESID 26 (V): CA 65.601 65.601 66.700 -1.099 RESID 27 (V): N 120.533 120.533 118.828 1.705 RESID 27 (V): C 179.017 179.017 177.688 1.329 RESID 27 (V): CA 65.302 65.302 66.077 -0.775 RESID 27 (V): CB 29.846 29.846 30.685 -0.839 RESID 27 (V): H 7.246 7.246 7.363 -0.117 RESID 28 (E): N 119.999 119.999 119.260 0.739 RESID 28 (E): C 178.548 178.548 179.301 -0.753 RESID 28 (E): CA 58.829 58.829 59.357 -0.528 RESID 28 (E): CB 28.996 28.996 29.541 -0.545 RESID 28 (E): H 8.163 8.163 7.582 0.581 RESID 29 (E): N 116.358 116.358 118.214 -1.856 RESID 29 (E): C 178.425 178.425 178.591 -0.166 RESID 29 (E): CA 58.042 58.042 58.109 -0.067 RESID 29 (E): CB 29.953 29.953 30.463 -0.510 RESID 29 (E): H 8.002 8.002 8.033 -0.031 RESID 30 (K): N 115.943 115.943 119.374 -3.431 RESID 30 (K): C 176.723 176.723 175.743 0.980 RESID 30 (K): CA 54.979 54.979 54.017 0.963 RESID 30 (K): CB 31.428 31.428 30.015 1.413 RESID 30 (K): H 8.310 8.310 8.274 0.036 RESID 31 (A): N 123.665 123.665 123.560 0.105 RESID 31 (A): C 174.015 174.015 176.739 -2.724 RESID 31 (A): CA 52.642 52.642 54.431 -1.790 RESID 31 (A): CB 16.588 16.588 18.504 -1.916 RESID 31 (A): H 7.781 7.781 7.332 0.449 RESID 32 (F): N 113.862 113.862 115.958 -2.096 RESID 32 (F): C 174.661 174.661 174.561 0.100 RESID 32 (F): CA 57.609 57.609 56.308 1.301 RESID 32 (F): CB 36.578 36.578 38.074 -1.496 RESID 32 (F): H 7.179 7.179 8.183 -1.004 RESID 33 (S): N 114.864 114.864 117.612 -2.748 RESID 33 (S): C 173.330 173.330 174.825 -1.495 RESID 33 (S): CA 56.575 56.575 55.887 0.688 RESID 33 (S): CB 62.710 62.710 64.260 -1.550 RESID 33 (S): H 7.105 7.105 7.569 -0.464 RESID 34 (P): C 178.587 178.587 178.070 0.517 RESID 34 (P): CA 65.758 65.758 65.245 0.513 RESID 34 (P): CB 30.853 30.853 31.763 -0.910 RESID 35 (E): N 116.240 116.240 118.099 -1.859 RESID 35 (E): C 177.344 177.344 178.379 -1.035 RESID 35 (E): CA 58.325 58.325 58.658 -0.333 RESID 35 (E): CB 28.896 28.896 29.027 -0.131 RESID 35 (E): H 8.506 8.506 7.729 0.777 RESID 36 (V): N 117.206 117.206 119.709 -2.503 RESID 36 (V): C 176.812 176.812 177.171 -0.359 RESID 36 (V): CA 64.643 64.643 66.050 -1.407 RESID 36 (V): CB 30.708 30.708 32.077 -1.369 RESID 36 (V): H 8.179 8.179 7.798 0.381 RESID 37 (I): N 119.576 119.576 120.424 -0.848 RESID 37 (I): C 175.364 175.364 174.854 0.510 RESID 37 (I): CA 67.294 67.294 67.284 0.010 RESID 37 (I): CB 34.031 34.031 35.549 -1.518 RESID 37 (I): H 7.438 7.438 7.575 -0.137 RESID 38 (P): C 180.208 180.208 179.048 1.160 RESID 38 (P): CA 64.991 64.991 65.951 -0.960 RESID 38 (P): CB 29.647 29.647 31.590 -1.944 RESID 39 (M): N 116.413 116.413 116.608 -0.195 RESID 39 (M): C 177.328 177.328 178.311 -0.983 RESID 39 (M): CA 57.774 57.774 57.422 0.352 RESID 39 (M): CB 31.107 31.107 31.627 -0.520 RESID 39 (M): H 7.024 7.024 7.529 -0.505 RESID 40 (F): N 120.989 120.989 121.006 -0.017 RESID 40 (F): C 178.739 178.739 177.296 1.443 RESID 40 (F): CA 61.458 61.458 61.674 -0.216 RESID 40 (F): CB 37.571 37.571 38.935 -1.364 RESID 40 (F): H 8.736 8.736 8.980 -0.244 RESID 41 (S): N 114.834 114.834 115.657 -0.823 RESID 41 (S): C 175.784 175.784 175.777 0.007 RESID 41 (S): CA 61.979 61.979 61.459 0.520 RESID 41 (S): H 8.329 8.329 8.188 0.141 RESID 42 (A): N 122.458 122.458 123.706 -1.248 RESID 42 (A): C 180.324 180.324 180.397 -0.073 RESID 42 (A): CA 54.372 54.372 54.483 -0.111 RESID 42 (A): CB 17.418 17.418 18.931 -1.514 RESID 42 (A): H 7.710 7.710 7.459 0.251 RESID 44 (S): N 109.668 109.668 112.603 -2.935 RESID 44 (S): C 174.789 174.789 173.820 0.969 RESID 44 (S): CA 57.032 57.032 58.098 -1.066 RESID 44 (S): CB 62.801 62.801 62.672 0.128 RESID 44 (S): H 7.079 7.079 7.542 -0.463 RESID 45 (E): N 125.622 125.622 121.452 4.170 RESID 45 (E): C 178.227 178.227 177.009 1.218 RESID 45 (E): CA 57.752 57.752 57.590 0.162 RESID 45 (E): CB 28.288 28.288 29.570 -1.282 RESID 45 (E): H 7.015 7.015 7.046 -0.031 RESID 46 (G): N 115.828 115.828 111.274 4.554 RESID 46 (G): C 174.318 174.318 174.279 0.039 RESID 46 (G): CA 45.438 45.438 44.915 0.523 RESID 46 (G): H 9.212 9.212 8.440 0.772 RESID 47 (A): N 120.284 120.284 124.659 -4.375 RESID 47 (A): C 178.457 178.457 177.075 1.382 RESID 47 (A): CA 52.699 52.699 52.083 0.616 RESID 47 (A): CB 19.291 19.291 19.537 -0.246 RESID 47 (A): H 7.416 7.416 7.458 -0.042 RESID 48 (T): N 109.449 109.449 116.200 -6.751 RESID 48 (T): C 174.625 174.625 174.554 0.071 RESID 48 (T): CA 59.499 59.499 60.440 -0.941 RESID 48 (T): CB 68.913 68.913 68.600 0.313 RESID 48 (T): H 8.718 8.718 8.185 0.533 RESID 49 (P): C 176.943 176.943 178.461 -1.518 RESID 49 (P): CA 66.751 66.751 66.211 0.540 RESID 49 (P): CB 29.736 29.736 31.660 -1.923 RESID 50 (Q): N 116.424 116.424 117.276 -0.852 RESID 50 (Q): C 178.919 178.919 177.844 1.075 RESID 50 (Q): CA 59.693 59.693 59.171 0.522 RESID 50 (Q): CB 28.084 28.084 28.311 -0.227 RESID 50 (Q): H 8.342 8.342 8.244 0.098 RESID 51 (D): N 120.826 120.826 120.411 0.415 RESID 51 (D): C 178.224 178.224 179.042 -0.818 RESID 51 (D): CA 57.228 57.228 57.284 -0.056 RESID 51 (D): CB 40.617 40.617 40.576 0.041 RESID 51 (D): H 7.919 7.919 7.672 0.247 RESID 52 (L): N 120.317 120.317 119.669 0.648 RESID 52 (L): C 178.982 178.982 179.113 -0.131 RESID 52 (L): CA 57.690 57.690 58.192 -0.502 RESID 52 (L): CB 39.442 39.442 41.780 -2.338 RESID 52 (L): H 8.039 8.039 8.341 -0.302 RESID 53 (N): N 118.163 118.163 117.219 0.944 RESID 53 (N): C 178.149 178.149 177.559 0.590 RESID 53 (N): CA 56.040 56.040 56.060 -0.020 RESID 53 (N): CB 36.716 36.716 38.559 -1.843 RESID 53 (N): H 8.595 8.595 8.400 0.195 RESID 54 (T): N 120.183 120.183 118.035 2.148 RESID 54 (T): C 177.093 177.093 176.367 0.726 RESID 54 (T): CA 66.747 66.747 67.108 -0.361 RESID 54 (T): CB 67.605 67.605 68.927 -1.322 RESID 54 (T): H 8.362 8.362 8.028 0.334 RESID 55 (M): N 120.374 120.374 119.388 0.986 RESID 55 (M): C 179.477 179.477 179.297 0.180 RESID 55 (M): CA 59.922 59.922 57.957 1.965 RESID 55 (M): CB 32.091 32.091 31.564 0.526 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.104 0.930 RESID 56 (L): C 178.977 178.977 179.427 -0.450 RESID 56 (L): CA 57.690 57.690 57.554 0.136 RESID 56 (L): CB 40.223 40.223 41.326 -1.103 RESID 56 (L): H 8.525 8.525 8.048 0.477 RESID 57 (N): N 116.447 116.447 118.593 -2.146 RESID 57 (N): C 177.102 177.102 177.744 -0.642 RESID 57 (N): CA 54.773 54.773 56.030 -1.257 RESID 57 (N): CB 37.490 37.490 38.718 -1.228 RESID 57 (N): H 8.375 8.375 8.652 -0.277 RESID 58 (T): N 111.724 111.724 114.731 -3.007 RESID 58 (T): C 174.958 174.958 175.672 -0.714 RESID 58 (T): CA 63.653 63.653 65.258 -1.605 RESID 58 (T): CB 68.986 68.986 69.132 -0.146 RESID 58 (T): H 7.483 7.483 7.871 -0.388 RESID 59 (V): N 120.153 120.153 115.739 4.414 RESID 59 (V): C 175.994 175.994 176.647 -0.653 RESID 59 (V): CA 62.564 62.564 60.532 2.032 RESID 59 (V): CB 30.523 30.523 31.255 -0.732 RESID 59 (V): H 7.307 7.307 7.551 -0.244 RESID 60 (G): N 113.309 113.309 111.054 2.255 RESID 60 (G): C 174.472 174.472 175.256 -0.784 RESID 60 (G): CA 44.892 44.892 47.306 -2.414 RESID 60 (G): H 8.197 8.197 7.507 0.690 RESID 61 (G): N 108.981 108.981 108.564 0.417 RESID 61 (G): C 173.931 173.931 175.409 -1.478 RESID 61 (G): CA 44.938 44.938 45.978 -1.040 RESID 61 (G): H 8.205 8.205 8.394 -0.189 RESID 62 (H): N 119.423 119.423 122.893 -3.470 RESID 62 (H): CA 55.375 55.375 55.681 -0.306 RESID 62 (H): CB 28.338 28.338 27.895 0.443 RESID 62 (H): H 8.249 8.249 7.783 0.466 RESID 63 (Q): N 120.112 120.112 125.325 -5.213 RESID 63 (Q): C 178.619 178.619 177.080 1.539 RESID 63 (Q): CA 60.016 60.016 59.128 0.888 RESID 63 (Q): CB 27.470 27.470 28.293 -0.823 RESID 63 (Q): H 8.312 8.312 8.018 0.294 RESID 64 (A): N 122.070 122.070 121.964 0.106 RESID 64 (A): C 180.645 180.645 179.241 1.404 RESID 64 (A): CA 54.363 54.363 54.521 -0.158 RESID 64 (A): CB 16.830 16.830 17.723 -0.893 RESID 64 (A): H 8.646 8.646 8.473 0.173 RESID 65 (A): N 122.101 122.101 121.748 0.353 RESID 65 (A): C 179.165 179.165 179.239 -0.074 RESID 65 (A): CA 54.323 54.323 55.025 -0.702 RESID 65 (A): CB 17.403 17.403 18.546 -1.143 RESID 65 (A): H 7.938 7.938 8.257 -0.319 RESID 66 (M): N 115.922 115.922 118.475 -2.553 RESID 66 (M): C 179.437 179.437 178.361 1.076 RESID 66 (M): CA 56.210 56.210 58.312 -2.102 RESID 66 (M): CB 29.680 29.680 32.042 -2.362 RESID 66 (M): H 8.328 8.328 8.484 -0.156 RESID 67 (Q): N 120.598 120.598 118.443 2.155 RESID 67 (Q): C 178.374 178.374 178.469 -0.095 RESID 67 (Q): CA 58.420 58.420 58.809 -0.390 RESID 67 (Q): CB 26.882 26.882 28.194 -1.312 RESID 67 (Q): H 8.174 8.174 8.209 -0.035 RESID 68 (M): N 119.693 119.693 120.522 -0.829 RESID 68 (M): C 179.669 179.669 178.425 1.244 RESID 68 (M): CA 58.406 58.406 57.764 0.642 RESID 68 (M): CB 31.717 31.717 32.217 -0.500 RESID 68 (M): H 7.557 7.557 7.718 -0.161 RESID 69 (L): N 123.248 123.248 119.906 3.342 RESID 69 (L): C 178.454 178.454 178.864 -0.410 RESID 69 (L): CA 58.521 58.521 58.004 0.517 RESID 69 (L): CB 40.712 40.712 41.242 -0.530 RESID 69 (L): H 8.287 8.287 8.409 -0.122 RESID 70 (K): N 119.528 119.528 120.149 -0.621 RESID 70 (K): C 178.891 178.891 178.643 0.248 RESID 70 (K): CA 59.369 59.369 60.404 -1.036 RESID 70 (K): CB 30.800 30.800 32.279 -1.479 RESID 70 (K): H 8.306 8.306 8.369 -0.063 RESID 71 (E): N 119.059 119.059 118.143 0.916 RESID 71 (E): C 179.464 179.464 179.226 0.238 RESID 71 (E): CA 59.103 59.103 59.084 0.019 RESID 71 (E): CB 28.395 28.395 29.173 -0.778 RESID 71 (E): H 8.163 8.163 7.939 0.224 RESID 72 (T): N 117.976 117.976 116.909 1.067 RESID 72 (T): C 175.916 175.916 176.487 -0.571 RESID 72 (T): CA 66.907 66.907 67.341 -0.434 RESID 72 (T): CB 68.163 68.163 68.678 -0.515 RESID 72 (T): H 7.794 7.794 7.685 0.109 RESID 73 (I): N 122.293 122.293 122.034 0.259 RESID 73 (I): C 176.844 176.844 177.593 -0.749 RESID 73 (I): CA 65.347 65.347 65.773 -0.426 RESID 73 (I): CB 37.020 37.020 37.846 -0.827 RESID 73 (I): H 8.260 8.260 8.591 -0.331 RESID 74 (N): N 116.956 116.956 118.144 -1.188 RESID 74 (N): C 178.642 178.642 177.610 1.032 RESID 74 (N): CA 55.588 55.588 56.784 -1.196 RESID 74 (N): CB 37.023 37.023 38.193 -1.170 RESID 74 (N): H 8.165 8.165 8.579 -0.414 RESID 75 (E): N 122.128 122.128 120.688 1.440 RESID 75 (E): C 179.549 179.549 178.602 0.947 RESID 75 (E): CA 58.896 58.896 59.080 -0.184 RESID 75 (E): CB 28.408 28.408 29.214 -0.806 RESID 75 (E): H 7.915 7.915 7.867 0.048 RESID 76 (E): N 120.857 120.857 119.003 1.854 RESID 76 (E): C 179.419 179.419 178.576 0.843 RESID 76 (E): CA 57.647 57.647 58.346 -0.699 RESID 76 (E): CB 26.078 26.078 28.398 -2.320 RESID 76 (E): H 8.090 8.090 8.108 -0.018 RESID 77 (A): N 124.318 124.318 121.298 3.020 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.437 54.437 54.865 -0.429 RESID 77 (A): CB 16.640 16.640 17.978 -1.338 RESID 77 (A): H 8.246 8.246 7.940 0.306 RESID 78 (A): N 119.667 119.667 120.577 -0.910 RESID 78 (A): C 181.374 181.374 179.971 1.403 RESID 78 (A): CA 54.261 54.261 54.978 -0.717 RESID 78 (A): CB 16.777 16.777 18.238 -1.461 RESID 78 (A): H 7.439 7.439 7.727 -0.288 RESID 79 (E): N 121.472 121.472 118.977 2.495 RESID 79 (E): C 178.435 178.435 178.519 -0.084 RESID 79 (E): CA 58.099 58.099 58.951 -0.852 RESID 79 (E): CB 28.086 28.086 29.612 -1.526 RESID 79 (E): H 7.696 7.696 7.618 0.078 RESID 80 (W): N 121.572 121.572 122.313 -0.741 RESID 80 (W): C 179.617 179.617 177.977 1.640 RESID 80 (W): CA 61.361 61.361 60.463 0.898 RESID 80 (W): CB 28.839 28.839 29.800 -0.961 RESID 80 (W): H 8.413 8.413 8.711 -0.298 RESID 81 (D): N 120.002 120.002 118.322 1.680 RESID 81 (D): C 178.558 178.558 178.280 0.278 RESID 81 (D): CA 57.136 57.136 57.077 0.059 RESID 81 (D): CB 38.951 38.951 40.911 -1.960 RESID 81 (D): H 8.161 8.161 8.170 -0.009 RESID 82 (R): N 121.010 121.010 118.267 2.743 RESID 82 (R): C 178.218 178.218 178.462 -0.244 RESID 82 (R): CA 58.773 58.773 58.178 0.595 RESID 82 (R): CB 29.605 29.605 29.970 -0.365 RESID 82 (R): H 7.766 7.766 7.465 0.301 RESID 83 (L): N 117.107 117.107 118.448 -1.341 RESID 83 (L): C 176.303 176.303 177.187 -0.884 RESID 83 (L): CA 54.728 54.728 56.620 -1.893 RESID 83 (L): CB 41.570 41.570 42.303 -0.734 RESID 83 (L): H 7.525 7.525 7.939 -0.414 RESID 84 (H): N 117.358 117.358 114.407 2.951 RESID 84 (H): CA 52.667 52.667 52.677 -0.010 RESID 84 (H): CB 26.492 26.492 28.679 -2.187 RESID 84 (H): H 7.603 7.603 7.918 -0.315 RESID 85 (P): C 177.121 177.121 176.912 0.209 RESID 85 (P): CA 62.693 62.693 62.615 0.078 RESID 85 (P): CB 30.970 30.970 32.460 -1.490 RESID 86 (V): N 121.059 121.059 119.357 1.702 RESID 86 (V): C 176.303 176.303 176.005 0.298 RESID 86 (V): CA 61.702 61.702 62.738 -1.036 RESID 86 (V): CB 31.957 31.957 32.533 -0.576 RESID 86 (V): H 8.126 8.126 8.067 0.059 RESID 87 (H): N 125.415 125.415 121.673 3.742 RESID 87 (H): CA 55.425 55.425 54.668 0.757 RESID 87 (H): CB 29.192 29.192 30.395 -1.203 RESID 87 (H): H 8.746 8.746 7.997 0.749 RESID 88 (A): N 127.648 127.648 128.416 -0.768 RESID 88 (A): C 177.480 177.480 178.352 -0.872 RESID 88 (A): CA 51.855 51.855 52.520 -0.666 RESID 88 (A): CB 18.400 18.400 18.791 -0.391 RESID 88 (A): H 8.377 8.377 8.747 -0.370 RESID 89 (G): N 109.302 109.302 109.089 0.213 RESID 89 (G): C 171.236 171.236 172.925 -1.689 RESID 89 (G): CA 43.948 43.948 43.750 0.198 RESID 89 (G): H 7.929 7.929 8.463 -0.534 RESID 90 (P): C 176.953 176.953 176.452 0.501 RESID 90 (P): CA 62.511 62.511 62.934 -0.423 RESID 90 (P): CB 31.228 31.228 32.776 -1.548 RESID 91 (I): N 122.181 122.181 116.956 5.225 RESID 91 (I): C 175.776 175.776 175.481 0.295 RESID 91 (I): CA 59.711 59.711 60.362 -0.651 RESID 91 (I): CB 37.679 37.679 38.517 -0.838 RESID 91 (I): H 8.239 8.239 8.071 0.168 RESID 92 (A): N 130.746 130.746 129.936 0.810 RESID 92 (A): C 175.049 175.049 177.333 -2.284 RESID 92 (A): CA 50.054 50.054 50.627 -0.573 RESID 92 (A): CB 17.059 17.059 18.247 -1.188 RESID 92 (A): H 8.260 8.260 8.479 -0.219 RESID 93 (P): C 178.165 178.165 177.188 0.977 RESID 93 (P): CA 63.580 63.580 64.460 -0.880 RESID 93 (P): CB 30.598 30.598 31.850 -1.252 RESID 94 (G): N 112.275 112.275 103.772 8.503 RESID 94 (G): C 174.269 174.269 173.846 0.423 RESID 94 (G): CA 44.895 44.895 44.928 -0.033 RESID 94 (G): H 8.610 8.610 8.139 0.471 RESID 95 (Q): N 120.052 120.052 118.854 1.198 RESID 95 (Q): C 175.195 175.195 175.307 -0.112 RESID 95 (Q): CA 54.175 54.175 54.279 -0.104 RESID 95 (Q): CB 28.925 28.925 31.266 -2.341 RESID 95 (Q): H 7.785 7.785 7.913 -0.128 RESID 96 (M): N 121.572 121.572 119.807 1.765 RESID 96 (M): C 176.072 176.072 175.883 0.189 RESID 96 (M): CA 54.297 54.297 53.482 0.815 RESID 96 (M): CB 33.491 33.491 34.353 -0.862 RESID 96 (M): H 8.414 8.414 8.315 0.099 RESID 97 (R): N 123.907 123.907 124.860 -0.953 RESID 97 (R): C 174.875 174.875 176.434 -1.559 RESID 97 (R): CA 54.851 54.851 56.442 -1.591 RESID 97 (R): CB 29.102 29.102 31.134 -2.032 RESID 97 (R): H 8.664 8.664 8.618 0.046 RESID 98 (E): N 123.482 123.482 126.429 -2.947 RESID 98 (E): C 174.698 174.698 175.020 -0.322 RESID 98 (E): CA 53.830 53.830 54.739 -0.909 RESID 98 (E): CB 28.870 28.870 29.535 -0.665 RESID 98 (E): H 8.642 8.642 8.861 -0.219 RESID 99 (P): C 177.311 177.311 176.837 0.474 RESID 99 (P): CA 62.255 62.255 62.035 0.220 RESID 100 (R): N 122.208 122.208 120.923 1.285 RESID 100 (R): C 178.541 178.541 178.563 -0.022 RESID 100 (R): CA 52.801 52.801 54.121 -1.320 RESID 100 (R): CB 29.642 29.642 31.395 -1.752 RESID 100 (R): H 9.697 9.697 8.470 1.227 RESID 101 (G): N 117.170 117.170 108.726 8.444 RESID 101 (G): C 176.082 176.082 176.036 0.046 RESID 101 (G): CA 48.020 48.020 47.427 0.593 RESID 101 (G): H 11.573 11.573 9.186 2.387 RESID 102 (S): N 115.094 115.094 115.366 -0.272 RESID 102 (S): C 176.937 176.937 175.863 1.074 RESID 102 (S): CA 60.434 60.434 60.599 -0.165 RESID 102 (S): CB 61.273 61.273 62.326 -1.053 RESID 102 (S): H 9.196 9.196 8.384 0.812 RESID 103 (D): N 123.328 123.328 123.752 -0.424 RESID 103 (D): C 179.792 179.792 177.916 1.876 RESID 103 (D): CA 56.436 56.436 56.935 -0.499 RESID 103 (D): CB 40.620 40.620 40.383 0.237 RESID 103 (D): H 7.310 7.310 7.374 -0.064 RESID 104 (I): N 126.102 126.102 119.009 7.093 RESID 104 (I): C 172.720 172.720 176.520 -3.800 RESID 104 (I): CA 65.307 65.307 64.019 1.288 RESID 104 (I): CB 35.733 35.733 37.444 -1.712 RESID 104 (I): H 7.372 7.372 7.453 -0.081 RESID 105 (A): N 112.554 112.554 118.249 -5.695 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.637 -1.537 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.904 6.904 7.552 -0.648 RESID 106 (G): N 102.538 102.538 106.870 -4.332 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.744 -0.817 RESID 106 (G): H 6.898 6.898 7.267 -0.369 RESID 107 (T): N 113.544 113.544 115.077 -1.533 RESID 107 (T): C 177.016 177.016 175.664 1.352 RESID 107 (T): CA 63.516 63.516 65.018 -1.502 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.163 8.163 7.963 0.200 RESID 108 (T): N 106.573 106.573 113.012 -6.439 RESID 108 (T): C 173.268 173.268 174.158 -0.890 RESID 108 (T): CA 60.605 60.605 61.587 -0.982 RESID 108 (T): CB 68.841 68.841 69.643 -0.802 RESID 108 (T): H 7.075 7.075 7.596 -0.521 RESID 109 (S): N 112.536 112.536 117.084 -4.548 RESID 109 (S): C 174.094 174.094 173.686 0.408 RESID 109 (S): CA 53.701 53.701 56.945 -3.244 RESID 109 (S): CB 65.895 65.895 66.757 -0.862 RESID 109 (S): H 7.060 7.060 7.769 -0.709 RESID 110 (T): N 113.004 113.004 114.047 -1.043 RESID 110 (T): C 175.876 175.876 175.704 0.172 RESID 110 (T): CA 59.162 59.162 60.112 -0.951 RESID 110 (T): CB 70.769 70.769 70.375 0.394 RESID 110 (T): H 8.787 8.787 8.325 0.462 RESID 111 (L): N 122.967 122.967 123.773 -0.806 RESID 111 (L): C 178.174 178.174 178.259 -0.085 RESID 111 (L): CA 56.860 56.860 58.126 -1.266 RESID 111 (L): CB 39.984 39.984 41.138 -1.154 RESID 111 (L): H 8.741 8.741 8.707 0.034 RESID 112 (Q): N 116.024 116.024 117.071 -1.047 RESID 112 (Q): C 179.694 179.694 178.531 1.163 RESID 112 (Q): CA 59.104 59.104 59.450 -0.346 RESID 112 (Q): CB 26.831 26.831 27.763 -0.932 RESID 112 (Q): H 8.081 8.081 8.805 -0.724 RESID 113 (E): N 121.141 121.141 119.986 1.155 RESID 113 (E): C 177.759 177.759 179.048 -1.289 RESID 113 (E): CA 58.358 58.358 59.096 -0.738 RESID 113 (E): CB 28.283 28.283 29.152 -0.869 RESID 113 (E): H 7.593 7.593 7.645 -0.052 RESID 114 (Q): N 118.198 118.198 119.379 -1.181 RESID 114 (Q): C 178.242 178.242 178.651 -0.409 RESID 114 (Q): CA 59.583 59.583 59.449 0.134 RESID 114 (Q): CB 26.944 26.944 28.945 -2.002 RESID 114 (Q): H 7.933 7.933 8.161 -0.228 RESID 115 (I): N 118.448 118.448 120.110 -1.662 RESID 115 (I): C 179.560 179.560 178.370 1.190 RESID 115 (I): CA 65.155 65.155 64.785 0.370 RESID 115 (I): CB 37.279 37.279 37.773 -0.494 RESID 115 (I): H 8.568 8.568 8.621 -0.053 RESID 116 (G): N 111.302 111.302 108.087 3.215 RESID 116 (G): C 176.050 176.050 175.615 0.435 RESID 116 (G): CA 46.771 46.771 46.837 -0.066 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.066 0.810 RESID 117 (W): C 178.942 178.942 178.201 0.741 RESID 117 (W): CA 61.621 61.621 58.769 2.852 RESID 117 (W): CB 26.857 26.857 29.496 -2.639 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.049 -1.521 RESID 118 (M): C 177.384 177.384 177.308 0.076 RESID 118 (M): CA 59.275 59.275 57.847 1.428 RESID 118 (M): CB 33.959 33.959 32.514 1.445 RESID 118 (M): H 8.442 8.442 8.365 0.077 RESID 119 (T): N 105.036 105.036 108.565 -3.529 RESID 119 (T): C 173.698 173.698 174.583 -0.885 RESID 119 (T): CA 60.667 60.667 61.559 -0.892 RESID 119 (T): CB 69.513 69.513 69.158 0.355 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 123.438 0.390 RESID 120 (H): CA 56.865 56.865 56.423 0.442 RESID 120 (H): CB 28.064 28.064 31.280 -3.216 RESID 120 (H): H 7.160 7.160 7.898 -0.738 RESID 121 (N): N 119.862 119.862 120.332 -0.470 RESID 121 (N): C 172.676 172.676 173.477 -0.801 RESID 121 (N): CA 48.832 48.832 50.847 -2.015 RESID 121 (N): CB 39.097 39.097 38.501 0.596 RESID 121 (N): H 7.310 7.310 7.372 -0.062 RESID 123 (P): C 177.534 177.534 176.076 1.458 RESID 123 (P): CA 63.741 63.741 63.267 0.474 RESID 123 (P): CB 31.775 31.775 32.269 -0.494 RESID 124 (I): N 122.925 122.925 121.961 0.964 RESID 124 (I): C 176.283 176.283 174.809 1.474 RESID 124 (I): CA 58.730 58.730 57.187 1.543 RESID 124 (I): CB 37.233 37.233 37.905 -0.672 RESID 124 (I): H 8.174 8.174 8.637 -0.463 RESID 125 (P): C 176.868 176.868 177.733 -0.865 RESID 125 (P): CA 62.385 62.385 62.023 0.362 RESID 125 (P): CB 27.782 27.782 29.778 -1.996 RESID 126 (V): N 116.272 116.272 118.570 -2.298 RESID 126 (V): C 176.584 176.584 177.166 -0.582 RESID 126 (V): CA 65.369 65.369 65.784 -0.415 RESID 126 (V): CB 29.835 29.835 30.483 -0.648 RESID 126 (V): H 8.968 8.968 8.139 0.829 RESID 127 (G): N 106.453 106.453 108.580 -2.127 RESID 127 (G): C 174.703 174.703 175.450 -0.747 RESID 127 (G): CA 46.759 46.759 47.283 -0.524 RESID 127 (G): H 7.649 7.649 8.481 -0.832 RESID 128 (E): N 121.659 121.659 121.849 -0.190 RESID 128 (E): C 179.564 179.564 178.635 0.929 RESID 128 (E): CA 57.803 57.803 59.110 -1.307 RESID 128 (E): CB 28.427 28.427 29.512 -1.085 RESID 128 (E): H 7.491 7.491 7.529 -0.037 RESID 129 (I): N 121.519 121.519 119.688 1.831 RESID 129 (I): C 176.160 176.160 177.567 -1.407 RESID 129 (I): CA 64.796 64.796 63.623 1.173 RESID 129 (I): CB 37.048 37.048 36.386 0.662 RESID 129 (I): H 7.994 7.994 7.979 0.015 RESID 130 (Y): N 117.160 117.160 120.144 -2.984 RESID 130 (Y): C 178.253 178.253 177.334 0.919 RESID 130 (Y): CA 55.169 55.169 60.304 -5.135 RESID 130 (Y): CB 35.832 35.832 37.767 -1.935 RESID 130 (Y): H 7.161 7.161 7.710 -0.549 RESID 131 (K): N 116.788 116.788 119.348 -2.560 RESID 131 (K): C 177.725 177.725 178.911 -1.186 RESID 131 (K): CA 59.987 59.987 59.805 0.182 RESID 131 (K): CB 31.065 31.065 32.148 -1.083 RESID 131 (K): H 7.892 7.892 7.792 0.100 RESID 132 (R): N 118.026 118.026 118.988 -0.962 RESID 132 (R): C 179.174 179.174 178.982 0.192 RESID 132 (R): CA 59.443 59.443 59.325 0.118 RESID 132 (R): CB 28.352 28.352 29.674 -1.322 RESID 132 (R): H 7.443 7.443 7.814 -0.371 RESID 133 (W): N 122.221 122.221 119.552 2.669 RESID 133 (W): C 178.412 178.412 178.950 -0.538 RESID 133 (W): CA 57.964 57.964 58.987 -1.023 RESID 133 (W): CB 28.473 28.473 28.293 0.180 RESID 133 (W): H 7.838 7.838 7.590 0.248 RESID 134 (I): N 119.651 119.651 120.003 -0.352 RESID 134 (I): C 178.206 178.206 178.262 -0.056 RESID 134 (I): CA 64.967 64.967 65.781 -0.813 RESID 134 (I): CB 36.899 36.899 37.455 -0.556 RESID 134 (I): H 8.356 8.356 7.909 0.447 RESID 135 (I): N 121.563 121.563 120.008 1.555 RESID 135 (I): C 178.458 178.458 178.082 0.376 RESID 135 (I): CA 65.746 65.746 65.361 0.385 RESID 135 (I): CB 36.587 36.587 37.681 -1.094 RESID 135 (I): H 8.721 8.721 8.115 0.606 RESID 136 (L): N 122.910 122.910 120.918 1.992 RESID 136 (L): C 180.667 180.667 178.844 1.823 RESID 136 (L): CA 58.362 58.362 58.046 0.316 RESID 136 (L): CB 40.278 40.278 41.376 -1.098 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.300 108.300 106.971 1.329 RESID 137 (G): C 175.559 175.559 176.093 -0.534 RESID 137 (G): CA 47.114 47.114 47.261 -0.148 RESID 137 (G): H 8.104 8.104 8.062 0.042 RESID 138 (L): N 123.101 123.101 122.768 0.333 RESID 138 (L): C 178.850 178.850 178.774 0.076 RESID 138 (L): CA 57.568 57.568 57.628 -0.060 RESID 138 (L): CB 40.986 40.986 41.422 -0.436 RESID 138 (L): H 9.333 9.333 8.266 1.067 RESID 139 (N): N 117.852 117.852 117.535 0.317 RESID 139 (N): C 177.742 177.742 177.452 0.290 RESID 139 (N): CA 56.533 56.533 56.550 -0.016 RESID 139 (N): CB 38.540 38.540 38.453 0.087 RESID 139 (N): H 8.600 8.600 8.349 0.251 RESID 140 (K): N 119.693 119.693 120.391 -0.698 RESID 140 (K): C 178.941 178.941 179.080 -0.139 RESID 140 (K): CA 59.532 59.532 59.399 0.133 RESID 140 (K): CB 31.590 31.590 32.381 -0.791 RESID 140 (K): H 7.498 7.498 7.557 -0.059 RESID 141 (I): N 120.496 120.496 120.179 0.317 RESID 141 (I): C 178.242 178.242 177.936 0.306 RESID 141 (I): CA 64.715 64.715 65.439 -0.725 RESID 141 (I): CB 37.361 37.361 38.093 -0.732 RESID 141 (I): H 7.830 7.830 7.986 -0.156 RESID 142 (V): N 118.907 118.907 118.994 -0.087 RESID 142 (V): C 178.837 178.837 177.905 0.932 RESID 142 (V): CA 65.073 65.073 65.923 -0.850 RESID 142 (V): CB 30.815 30.815 31.293 -0.478 RESID 142 (V): H 8.405 8.405 8.229 0.176 RESID 143 (R): N 118.053 118.053 119.585 -1.532 RESID 143 (R): C 177.905 177.905 178.092 -0.187 RESID 143 (R): CA 57.985 57.985 58.786 -0.801 RESID 143 (R): CB 29.022 29.022 30.459 -1.437 RESID 143 (R): H 7.497 7.497 8.087 -0.590 RESID 144 (M): N 117.938 117.938 118.132 -0.194 RESID 144 (M): C 177.038 177.038 176.183 0.855 RESID 144 (M): CA 57.002 57.002 56.350 0.652 RESID 144 (M): CB 31.937 31.937 33.415 -1.478 RESID 144 (M): H 7.794 7.794 7.590 0.204 RESID 145 (Y): N 117.996 117.996 120.046 -2.050 RESID 145 (Y): C 175.823 175.823 174.345 1.478 RESID 145 (Y): CA 58.392 58.392 58.365 0.027 RESID 145 (Y): CB 38.055 38.055 37.921 0.134 RESID 145 (Y): H 7.957 7.957 8.001 -0.044 RESID 146 (S): N 117.703 117.703 118.579 -0.876 RESID 146 (S): CA 55.843 55.843 55.688 0.155 RESID 146 (S): CB 62.819 62.819 64.625 -1.806 RESID 146 (S): H 7.816 7.816 8.365 -0.549 RESID 147 (P): C 177.307 177.307 177.489 -0.182 RESID 147 (P): CA 62.982 62.982 62.962 0.020 RESID 147 (P): CB 31.105 31.105 32.346 -1.241 RESID 148 (T): N 114.189 114.189 117.955 -3.766 RESID 148 (T): C 174.384 174.384 175.110 -0.726 RESID 148 (T): CA 61.754 61.754 64.200 -2.446 RESID 148 (T): CB 69.126 69.126 69.318 -0.192 RESID 148 (T): H 8.243 8.243 8.556 -0.313 RESID 149 (S): N 118.039 118.039 113.492 4.547 RESID 149 (S): C 176.049 176.049 172.525 3.524 RESID 149 (S): CA 57.084 57.084 57.938 -0.855 RESID 149 (S): CB 63.773 63.773 64.242 -0.469 RESID 149 (S): H 8.209 8.209 7.774 0.435 RESID 150 (I): N 123.218 123.218 121.118 2.100 RESID 150 (I): C 175.838 175.838 175.382 0.456 RESID 150 (I): CA 61.409 61.409 62.317 -0.908 RESID 150 (I): CB 37.304 37.304 37.854 -0.550 RESID 150 (I): H 8.462 8.462 8.664 -0.202 RESID 151 (L): N 120.025 120.025 124.057 -4.032 RESID 151 (L): C 177.716 177.716 176.648 1.068 RESID 151 (L): CA 56.064 56.064 57.519 -1.455 RESID 151 (L): CB 40.557 40.557 41.957 -1.400 RESID 151 (L): H 7.571 7.571 8.158 -0.587 RESID 152 (D): N 116.908 116.908 113.943 2.965 RESID 152 (D): C 175.895 175.895 175.691 0.204 RESID 152 (D): CA 53.746 53.746 53.182 0.563 RESID 152 (D): CB 41.286 41.286 40.592 0.694 RESID 152 (D): H 7.630 7.630 8.435 -0.805 RESID 153 (I): N 122.319 122.319 123.531 -1.212 RESID 153 (I): C 173.853 173.853 175.200 -1.347 RESID 153 (I): CA 59.638 59.638 60.823 -1.185 RESID 153 (I): CB 34.747 34.747 35.515 -0.768 RESID 153 (I): H 7.403 7.403 7.570 -0.167 RESID 154 (R): N 124.387 124.387 126.345 -1.958 RESID 154 (R): C 175.827 175.827 175.110 0.717 RESID 154 (R): CA 53.765 53.765 54.090 -0.325 RESID 154 (R): CB 31.680 31.680 32.644 -0.964 RESID 154 (R): H 8.139 8.139 7.911 0.228 RESID 155 (Q): N 127.249 127.249 125.539 1.710 RESID 155 (Q): C 177.138 177.138 176.421 0.717 RESID 155 (Q): CA 55.402 55.402 56.075 -0.673 RESID 155 (Q): CB 26.369 26.369 29.241 -2.872 RESID 155 (Q): H 7.672 7.672 7.606 0.066 RESID 156 (G): N 116.938 116.938 113.563 3.375 RESID 156 (G): C 173.487 173.487 174.882 -1.395 RESID 156 (G): CA 44.636 44.636 43.367 1.268 RESID 156 (G): H 9.758 9.758 8.876 0.882 RESID 157 (P): C 177.032 177.032 177.229 -0.197 RESID 157 (P): CA 65.230 65.230 64.674 0.556 RESID 157 (P): CB 29.734 29.734 32.031 -2.297 RESID 158 (K): N 115.461 115.461 116.001 -0.540 RESID 158 (K): C 175.647 175.647 175.712 -0.065 RESID 158 (K): CA 53.583 53.583 55.267 -1.684 RESID 158 (K): CB 31.253 31.253 32.782 -1.529 RESID 158 (K): H 8.450 8.450 8.062 0.388 RESID 159 (E): N 126.095 126.095 122.124 3.971 RESID 159 (E): C 174.613 174.613 174.862 -0.249 RESID 159 (E): CA 53.043 53.043 53.577 -0.534 RESID 159 (E): CB 30.960 30.960 30.319 0.641 RESID 159 (E): H 6.953 6.953 7.560 -0.607 RESID 160 (P): C 177.565 177.565 176.967 0.598 RESID 160 (P): CA 62.981 62.981 63.220 -0.239 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.917 3.370 RESID 161 (F): C 176.802 176.802 176.925 -0.123 RESID 161 (F): CA 62.535 62.535 62.337 0.198 RESID 161 (F): CB 38.448 38.448 39.739 -1.291 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.194 -1.182 RESID 162 (R): C 177.306 177.306 177.320 -0.014 RESID 162 (R): CA 59.309 59.309 58.996 0.313 RESID 162 (R): CB 28.973 28.973 29.001 -0.028 RESID 162 (R): H 8.971 8.971 8.328 0.643 RESID 163 (D): N 119.311 119.311 120.697 -1.386 RESID 163 (D): C 178.200 178.200 177.614 0.586 RESID 163 (D): CA 56.674 56.674 56.701 -0.027 RESID 163 (D): CB 39.404 39.404 40.870 -1.466 RESID 163 (D): H 6.904 6.904 7.751 -0.847 RESID 164 (Y): N 124.751 124.751 121.827 2.924 RESID 164 (Y): C 175.827 175.827 177.627 -1.800 RESID 164 (Y): CA 59.022 59.022 60.918 -1.896 RESID 164 (Y): CB 37.334 37.334 38.221 -0.887 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.963 1.488 RESID 165 (V): C 177.809 177.809 177.883 -0.074 RESID 165 (V): CA 65.890 65.890 66.854 -0.964 RESID 165 (V): CB 30.516 30.516 31.079 -0.563 RESID 165 (V): H 8.199 8.199 8.029 0.170 RESID 166 (D): N 117.911 117.911 119.593 -1.682 RESID 166 (D): C 178.810 178.810 179.007 -0.197 RESID 166 (D): CA 57.211 57.211 57.486 -0.275 RESID 166 (D): CB 40.419 40.419 40.130 0.289 RESID 166 (D): H 7.436 7.436 7.808 -0.372 RESID 167 (R): N 119.417 119.417 119.663 -0.246 RESID 167 (R): C 178.956 178.956 178.677 0.279 RESID 167 (R): CA 59.500 59.500 59.583 -0.083 RESID 167 (R): CB 29.748 29.748 30.259 -0.511 RESID 167 (R): H 7.846 7.846 7.948 -0.102 RESID 168 (F): N 124.802 124.802 121.488 3.314 RESID 168 (F): C 177.173 177.173 177.130 0.043 RESID 168 (F): CA 61.738 61.738 61.830 -0.092 RESID 168 (F): CB 38.397 38.397 38.771 -0.374 RESID 168 (F): H 8.937 8.937 8.581 0.356 RESID 169 (Y): N 116.773 116.773 119.377 -2.604 RESID 169 (Y): C 178.933 178.933 177.436 1.497 RESID 169 (Y): CA 62.795 62.795 62.322 0.473 RESID 169 (Y): CB 36.463 36.463 38.480 -2.017 RESID 169 (Y): H 8.588 8.588 8.752 -0.164 RESID 170 (K): N 121.137 121.137 119.394 1.743 RESID 170 (K): C 179.460 179.460 179.262 0.198 RESID 170 (K): CA 59.469 59.469 59.398 0.071 RESID 170 (K): CB 31.416 31.416 31.961 -0.545 RESID 170 (K): H 8.188 8.188 8.380 -0.192 RESID 171 (T): N 117.164 117.164 116.667 0.497 RESID 171 (T): C 175.757 175.757 176.042 -0.285 RESID 171 (T): CA 65.985 65.985 66.488 -0.503 RESID 171 (T): CB 67.866 67.866 68.762 -0.896 RESID 171 (T): H 7.593 7.593 7.842 -0.249 RESID 172 (L): N 122.652 122.652 122.246 0.406 RESID 172 (L): C 178.272 178.272 179.043 -0.771 RESID 172 (L): CA 57.093 57.093 57.580 -0.486 RESID 172 (L): CB 41.061 41.061 41.419 -0.358 RESID 172 (L): H 7.822 7.822 8.107 -0.285 RESID 173 (R): N 116.836 116.836 117.852 -1.016 RESID 173 (R): C 177.861 177.861 178.317 -0.456 RESID 173 (R): CA 57.454 57.454 58.051 -0.597 RESID 173 (R): CB 28.836 28.836 29.321 -0.485 RESID 173 (R): H 7.868 7.868 8.008 -0.140 RESID 174 (A): N 122.072 122.072 119.307 2.765 RESID 174 (A): C 178.754 178.754 177.532 1.222 RESID 174 (A): CA 53.140 53.140 52.145 0.995 RESID 174 (A): CB 17.696 17.696 19.011 -1.315 RESID 174 (A): H 7.502 7.502 7.268 0.234 RESID 175 (E): N 118.608 118.608 118.966 -0.358 RESID 175 (E): CA 56.862 56.862 55.562 1.300 RESID 175 (E): CB 29.061 29.061 30.481 -1.420 RESID 175 (E): H 7.891 7.891 7.443 0.448 RESID 176 (Q): C 176.010 176.010 174.621 1.389 RESID 176 (Q): CA 55.871 55.871 55.068 0.803 RESID 176 (Q): CB 27.612 27.612 28.284 -0.672 RESID 177 (A): N 123.211 123.211 126.334 -3.123 RESID 177 (A): C 177.935 177.935 176.109 1.826 RESID 177 (A): CA 52.492 52.492 51.030 1.462 RESID 177 (A): CB 18.267 18.267 22.041 -3.774 RESID 177 (A): H 7.910 7.910 8.115 -0.205 RESID 178 (S): N 114.405 114.405 115.440 -1.035 RESID 178 (S): C 174.829 174.829 175.728 -0.899 RESID 178 (S): CA 57.818 57.818 58.630 -0.812 RESID 178 (S): CB 63.324 63.324 64.770 -1.446 RESID 178 (S): H 8.050 8.050 8.399 -0.349 RESID 179 (Q): N 121.601 121.601 121.519 0.082 RESID 179 (Q): CA 56.477 56.477 59.316 -2.839 RESID 179 (Q): CB 28.612 28.612 28.706 -0.094 RESID 179 (Q): H 8.387 8.387 9.101 -0.714 RESID 182 (K): C 177.038 177.038 178.883 -1.845 RESID 183 (N): N 119.440 119.440 119.034 0.406 RESID 183 (N): C 175.535 175.535 177.369 -1.834 RESID 183 (N): CA 53.510 53.510 56.753 -3.243 RESID 183 (N): CB 38.063 38.063 38.498 -0.435 RESID 183 (N): H 8.361 8.361 8.370 -0.009 RESID 184 (A): N 123.874 123.874 122.459 1.415 RESID 184 (A): C 178.395 178.395 179.104 -0.709 RESID 184 (A): CA 53.252 53.252 54.969 -1.717 RESID 184 (A): CB 18.013 18.013 18.320 -0.307 RESID 184 (A): H 8.113 8.113 7.655 0.458 RESID 185 (A): N 122.374 122.374 121.020 1.354 RESID 185 (A): C 179.011 179.011 179.600 -0.589 RESID 185 (A): CA 52.991 52.991 55.503 -2.512 RESID 185 (A): CB 17.509 17.509 18.428 -0.919 RESID 185 (A): H 8.228 8.228 7.927 0.301 RESID 186 (T): N 114.868 114.868 110.190 4.678 RESID 186 (T): C 175.524 175.524 176.899 -1.375 RESID 186 (T): CA 64.805 64.805 65.711 -0.906 RESID 186 (T): CB 68.599 68.599 69.184 -0.585 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 120.174 0.255 RESID 187 (E): C 177.966 177.966 177.573 0.393 RESID 187 (E): CA 59.121 59.121 58.454 0.667 RESID 187 (E): CB 28.388 28.388 30.317 -1.929 RESID 187 (E): H 8.501 8.501 8.148 0.353 RESID 188 (T): N 113.138 113.138 113.643 -0.505 RESID 188 (T): C 176.432 176.432 175.883 0.549 RESID 188 (T): CA 64.518 64.518 64.536 -0.018 RESID 188 (T): CB 68.412 68.412 70.344 -1.933 RESID 188 (T): H 7.655 7.655 8.258 -0.603 RESID 189 (L): N 123.675 123.675 123.676 -0.001 RESID 189 (L): C 177.464 177.464 178.287 -0.823 RESID 189 (L): CA 57.020 57.020 58.130 -1.109 RESID 189 (L): CB 41.061 41.061 41.013 0.048 RESID 189 (L): H 7.774 7.774 7.931 -0.157 RESID 190 (L): N 119.986 119.986 120.516 -0.530 RESID 190 (L): C 180.380 180.380 177.883 2.497 RESID 190 (L): CA 57.020 57.020 57.814 -0.794 RESID 190 (L): CB 40.622 40.622 41.197 -0.575 RESID 190 (L): H 7.555 7.555 7.748 -0.193 RESID 191 (V): N 117.204 117.204 112.350 4.854 RESID 191 (V): C 177.419 177.419 178.595 -1.176 RESID 191 (V): CA 65.633 65.633 64.198 1.435 RESID 191 (V): CB 30.956 30.956 31.204 -0.248 RESID 191 (V): H 7.362 7.362 7.307 0.055 RESID 192 (Q): N 117.410 117.410 121.246 -3.836 RESID 192 (Q): C 177.688 177.688 177.752 -0.064 RESID 192 (Q): CA 58.390 58.390 58.568 -0.178 RESID 192 (Q): CB 27.993 27.993 28.624 -0.631 RESID 192 (Q): H 7.833 7.833 8.619 -0.786 RESID 193 (N): N 115.828 115.828 115.094 0.734 RESID 193 (N): C 174.885 174.885 173.971 0.914 RESID 193 (N): CA 52.412 52.412 52.939 -0.527 RESID 193 (N): CB 37.762 37.762 39.389 -1.627 RESID 193 (N): H 7.754 7.754 8.375 -0.621 RESID 194 (A): N 124.973 124.973 122.659 2.314 RESID 194 (A): C 175.707 175.707 176.775 -1.068 RESID 194 (A): CA 51.299 51.299 51.936 -0.637 RESID 194 (A): CB 17.899 17.899 19.608 -1.709 RESID 194 (A): H 7.223 7.223 7.480 -0.257 RESID 195 (N): N 119.681 119.681 119.747 -0.066 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.236 -1.259 RESID 195 (N): CB 34.826 34.826 37.675 -2.849 RESID 195 (N): H 8.998 8.998 8.314 0.684 RESID 196 (P): C 178.957 178.957 178.223 0.734 RESID 196 (P): CA 66.313 66.313 66.026 0.287 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.972 115.972 117.371 -1.399 RESID 197 (D): C 179.114 179.114 178.073 1.041 RESID 197 (D): CA 56.882 56.882 56.356 0.526 RESID 197 (D): CB 40.323 40.323 40.624 -0.301 RESID 197 (D): H 7.626 7.626 9.208 -1.582 RESID 198 (C): N 116.920 116.920 119.266 -2.346 RESID 198 (C): C 176.548 176.548 176.134 0.414 RESID 198 (C): CA 63.112 63.112 61.795 1.317 RESID 198 (C): CB 27.065 27.065 28.261 -1.196 RESID 198 (C): H 8.484 8.484 7.901 0.583 RESID 199 (K): N 122.047 122.047 121.018 1.029 RESID 199 (K): C 178.115 178.115 178.461 -0.346 RESID 199 (K): CA 60.964 60.964 60.010 0.954 RESID 199 (K): CB 31.374 31.374 32.352 -0.978 RESID 199 (K): H 9.403 9.403 8.556 0.847 RESID 200 (T): N 113.368 113.368 112.657 0.711 RESID 200 (T): C 176.421 176.421 176.564 -0.143 RESID 200 (T): CA 66.219 66.219 65.760 0.459 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.703 -0.190 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.830 -0.587 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.378 -1.206 RESID 202 (L): C 180.658 180.658 178.947 1.711 RESID 202 (L): CA 57.088 57.088 57.711 -0.623 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.580 0.784 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.955 0.342 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.471 -0.064 RESID 204 (A): N 120.509 120.509 121.087 -0.578 RESID 204 (A): C 178.811 178.811 177.593 1.218 RESID 204 (A): CA 52.929 52.929 51.777 1.152 RESID 204 (A): CB 17.493 17.493 19.318 -1.825 RESID 204 (A): H 7.076 7.076 7.427 -0.351 RESID 205 (L): N 118.566 118.566 120.441 -1.875 RESID 205 (L): C 178.468 178.468 177.437 1.031 RESID 205 (L): CA 55.890 55.890 54.346 1.544 RESID 205 (L): CB 41.396 41.396 42.410 -1.014 RESID 205 (L): H 7.325 7.325 7.244 0.081 RESID 206 (G): N 104.977 104.977 107.459 -2.482 RESID 206 (G): C 171.732 171.732 174.930 -3.198 RESID 206 (G): CA 43.912 43.912 44.331 -0.419 RESID 206 (G): H 7.392 7.392 8.435 -1.043 RESID 207 (P): C 178.103 178.103 177.612 0.491 RESID 207 (P): CA 63.017 63.017 63.913 -0.896 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.870 3.120 RESID 208 (G): C 174.548 174.548 173.991 0.557 RESID 208 (G): CA 44.911 44.911 44.197 0.714 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.848 -0.177 RESID 209 (A): C 177.737 177.737 177.333 0.404 RESID 209 (A): CA 52.003 52.003 52.518 -0.515 RESID 209 (A): CB 18.649 18.649 19.225 -0.576 RESID 209 (A): H 7.060 7.060 7.714 -0.654 RESID 210 (T): N 113.573 113.573 114.599 -1.026 RESID 210 (T): C 175.876 175.876 176.043 -0.167 RESID 210 (T): CA 59.969 59.969 61.609 -1.640 RESID 210 (T): CB 70.921 70.921 70.168 0.753 RESID 210 (T): H 8.509 8.509 8.008 0.501 RESID 211 (L): N 122.818 122.818 124.132 -1.314 RESID 211 (L): C 179.156 179.156 179.130 0.026 RESID 211 (L): CA 57.717 57.717 58.883 -1.166 RESID 211 (L): CB 40.094 40.094 41.245 -1.151 RESID 211 (L): H 8.808 8.808 8.722 0.086 RESID 212 (E): N 117.954 117.954 119.352 -1.398 RESID 212 (E): C 179.562 179.562 178.888 0.674 RESID 212 (E): CA 59.912 59.912 59.871 0.041 RESID 212 (E): CB 28.175 28.175 29.298 -1.123 RESID 212 (E): H 8.486 8.486 8.763 -0.277 RESID 213 (E): N 120.923 120.923 119.457 1.466 RESID 213 (E): C 180.145 180.145 179.070 1.075 RESID 213 (E): CA 59.008 59.008 59.290 -0.282 RESID 213 (E): CB 28.702 28.702 29.294 -0.592 RESID 213 (E): H 7.686 7.686 7.563 0.123 RESID 214 (M): N 120.367 120.367 119.568 0.799 RESID 214 (M): C 177.479 177.479 178.380 -0.901 RESID 214 (M): CA 59.799 59.799 59.927 -0.128 RESID 214 (M): CB 32.189 32.189 32.606 -0.417 RESID 214 (M): H 8.438 8.438 8.412 0.026 RESID 215 (M): N 117.265 117.265 119.614 -2.349 RESID 215 (M): C 179.727 179.727 178.216 1.511 RESID 215 (M): CA 58.940 58.940 58.492 0.448 RESID 215 (M): CB 31.807 31.807 32.127 -0.320 RESID 215 (M): H 8.680 8.680 8.396 0.284 RESID 216 (T): N 117.065 117.065 115.067 1.998 RESID 216 (T): C 176.723 176.723 176.928 -0.205 RESID 216 (T): CA 66.075 66.075 66.225 -0.150 RESID 216 (T): CB 68.120 68.120 68.757 -0.637 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.347 -1.063 RESID 217 (A): C 179.598 179.598 178.310 1.288 RESID 217 (A): CA 54.428 54.428 54.410 0.018 RESID 217 (A): CB 18.026 18.026 18.609 -0.583 RESID 217 (A): H 7.900 7.900 8.091 -0.191 RESID 218 (C): N 111.318 111.318 116.165 -4.847 RESID 218 (C): C 175.569 175.569 174.072 1.497 RESID 218 (C): CA 59.945 59.945 58.092 1.853 RESID 218 (C): CB 27.627 27.627 28.459 -0.832 RESID 218 (C): H 7.318 7.318 7.636 -0.318 RESID 219 (Q): N 122.549 122.549 121.496 1.053 RESID 219 (Q): C 176.515 176.515 176.345 0.170 RESID 219 (Q): CA 57.863 57.863 56.939 0.924 RESID 219 (Q): CB 27.685 27.685 28.157 -0.472 RESID 219 (Q): H 7.437 7.437 7.372 0.065 RESID 220 (G): N 110.115 110.115 113.290 -3.175 RESID 220 (G): C 174.546 174.546 174.021 0.525 RESID 220 (G): CA 44.931 44.931 45.444 -0.513 RESID 220 (G): H 8.555 8.555 8.729 -0.174 N HA C CA CB H RESID 3 (V): -0.210 ----- -0.286 -1.822 -2.091 -0.167 RESID 4 (Q): 0.451 ----- 1.220 -0.060 -0.906 -0.222 RESID 5 (N): 1.886 ----- -0.281 -2.902 -1.481 0.036 RESID 6 (L): -5.095 ----- 1.146 -0.184 -1.589 -0.585 RESID 7 (Q): -1.262 ----- 0.081 0.268 -1.051 -0.704 RESID 8 (G): 1.400 ----- 0.190 -0.079 ----- 0.402 RESID 9 (Q): 1.155 ----- -0.403 -1.308 -0.499 -0.180 RESID 10 (M): -1.881 ----- -0.417 -0.426 -0.658 -0.214 RESID 11 (V): 3.661 ----- 0.318 0.761 -0.294 0.056 RESID 12 (H): 0.039 ----- ----- 0.982 0.650 -0.066 RESID 13 (Q): -0.862 ----- -0.338 -0.524 0.714 0.144 RESID 14 (A): -1.048 ----- 0.288 -0.459 -1.655 -0.044 RESID 15 (I): -1.105 ----- -1.804 -0.189 -0.559 -0.315 RESID 16 (S): 0.678 ----- 0.008 -1.816 -0.341 -0.079 RESID 17 (P): ----- ----- 0.383 -0.694 -0.863 ----- RESID 18 (R): -0.691 ----- 1.156 -0.641 -1.079 -0.667 RESID 19 (T): 2.159 ----- -0.901 -0.926 -0.659 0.274 RESID 20 (L): -1.015 ----- -0.672 -0.577 -1.226 -0.640 RESID 21 (N): -1.156 ----- 0.077 -0.798 -1.158 0.219 RESID 22 (A): -0.984 ----- ----- -0.755 -0.621 -0.278 RESID 23 (W): ----- ----- -2.191 -2.005 -0.558 ----- RESID 24 (V): 0.140 ----- 0.458 0.026 -0.525 0.111 RESID 25 (K): -3.480 ----- 0.066 -1.048 -1.547 0.188 RESID 26 (V): ----- ----- -0.454 -1.099 ----- ----- RESID 27 (V): 1.705 ----- 1.329 -0.775 -0.839 -0.117 RESID 28 (E): 0.739 ----- -0.753 -0.528 -0.545 0.581 RESID 29 (E): -1.856 ----- -0.166 -0.067 -0.510 -0.031 RESID 30 (K): -3.431 ----- 0.980 0.963 1.413 0.036 RESID 31 (A): 0.105 ----- -2.724 -1.790 -1.916 0.449 RESID 32 (F): -2.096 ----- 0.100 1.301 -1.496 -1.004 RESID 33 (S): -2.748 ----- -1.495 0.688 -1.550 -0.464 RESID 34 (P): ----- ----- 0.517 0.513 -0.910 ----- RESID 35 (E): -1.859 ----- -1.035 -0.333 -0.131 0.777 RESID 36 (V): -2.503 ----- -0.359 -1.407 -1.369 0.381 RESID 37 (I): -0.848 ----- 0.510 0.010 -1.518 -0.137 RESID 38 (P): ----- ----- 1.160 -0.960 -1.944 ----- RESID 39 (M): -0.195 ----- -0.983 0.352 -0.520 -0.505 RESID 40 (F): -0.017 ----- 1.443 -0.216 -1.364 -0.244 RESID 41 (S): -0.823 ----- 0.007 0.520 ----- 0.141 RESID 42 (A): -1.248 ----- -0.073 -0.111 -1.514 0.251 RESID 44 (S): -2.935 ----- 0.969 -1.066 0.128 -0.463 RESID 45 (E): 4.170 ----- 1.218 0.162 -1.282 -0.031 RESID 46 (G): 4.554 ----- 0.039 0.523 ----- 0.772 RESID 47 (A): -4.375 ----- 1.382 0.616 -0.246 -0.042 RESID 48 (T): -6.751 ----- 0.071 -0.941 0.313 0.533 RESID 49 (P): ----- ----- -1.518 0.540 -1.923 ----- RESID 50 (Q): -0.852 ----- 1.075 0.522 -0.227 0.098 RESID 51 (D): 0.415 ----- -0.818 -0.056 0.041 0.247 RESID 52 (L): 0.648 ----- -0.131 -0.502 -2.338 -0.302 RESID 53 (N): 0.944 ----- 0.590 -0.020 -1.843 0.195 RESID 54 (T): 2.148 ----- 0.726 -0.361 -1.322 0.334 RESID 55 (M): 0.986 ----- 0.180 1.965 0.526 -0.075 RESID 56 (L): 0.930 ----- -0.450 0.136 -1.103 0.477 RESID 57 (N): -2.146 ----- -0.642 -1.257 -1.228 -0.277 RESID 58 (T): -3.007 ----- -0.714 -1.605 -0.146 -0.388 RESID 59 (V): 4.414 ----- -0.653 2.032 -0.732 -0.244 RESID 60 (G): 2.255 ----- -0.784 -2.414 ----- 0.690 RESID 61 (G): 0.417 ----- -1.478 -1.040 ----- -0.189 RESID 62 (H): -3.470 ----- ----- -0.306 0.443 0.466 RESID 63 (Q): -5.213 ----- 1.539 0.888 -0.823 0.294 RESID 64 (A): 0.106 ----- 1.404 -0.158 -0.893 0.173 RESID 65 (A): 0.353 ----- -0.074 -0.702 -1.143 -0.319 RESID 66 (M): -2.553 ----- 1.076 -2.102 -2.362 -0.156 RESID 67 (Q): 2.155 ----- -0.095 -0.390 -1.312 -0.035 RESID 68 (M): -0.829 ----- 1.244 0.642 -0.500 -0.161 RESID 69 (L): 3.342 ----- -0.410 0.517 -0.530 -0.122 RESID 70 (K): -0.621 ----- 0.248 -1.036 -1.479 -0.063 RESID 71 (E): 0.916 ----- 0.238 0.019 -0.778 0.224 RESID 72 (T): 1.067 ----- -0.571 -0.434 -0.515 0.109 RESID 73 (I): 0.259 ----- -0.749 -0.426 -0.827 -0.331 RESID 74 (N): -1.188 ----- 1.032 -1.196 -1.170 -0.414 RESID 75 (E): 1.440 ----- 0.947 -0.184 -0.806 0.048 RESID 76 (E): 1.854 ----- 0.843 -0.699 -2.320 -0.018 RESID 77 (A): 3.020 ----- -0.693 -0.429 -1.338 0.306 RESID 78 (A): -0.910 ----- 1.403 -0.717 -1.461 -0.288 RESID 79 (E): 2.495 ----- -0.084 -0.852 -1.526 0.078 RESID 80 (W): -0.741 ----- 1.640 0.898 -0.961 -0.298 RESID 81 (D): 1.680 ----- 0.278 0.059 -1.960 -0.009 RESID 82 (R): 2.743 ----- -0.244 0.595 -0.365 0.301 RESID 83 (L): -1.341 ----- -0.884 -1.893 -0.734 -0.414 RESID 84 (H): 2.951 ----- ----- -0.010 -2.187 -0.315 RESID 85 (P): ----- ----- 0.209 0.078 -1.490 ----- RESID 86 (V): 1.702 ----- 0.298 -1.036 -0.576 0.059 RESID 87 (H): 3.742 ----- ----- 0.757 -1.203 0.749 RESID 88 (A): -0.768 ----- -0.872 -0.666 -0.391 -0.370 RESID 89 (G): 0.213 ----- -1.689 0.198 ----- -0.534 RESID 90 (P): ----- ----- 0.501 -0.423 -1.548 ----- RESID 91 (I): 5.225 ----- 0.295 -0.651 -0.838 0.168 RESID 92 (A): 0.810 ----- -2.284 -0.573 -1.188 -0.219 RESID 93 (P): ----- ----- 0.977 -0.880 -1.252 ----- RESID 94 (G): 8.503 ----- 0.423 -0.033 ----- 0.471 RESID 95 (Q): 1.198 ----- -0.112 -0.104 -2.341 -0.128 RESID 96 (M): 1.765 ----- 0.189 0.815 -0.862 0.099 RESID 97 (R): -0.953 ----- -1.559 -1.591 -2.032 0.046 RESID 98 (E): -2.947 ----- -0.322 -0.909 -0.665 -0.219 RESID 99 (P): ----- ----- 0.474 0.220 ----- ----- RESID 100 (R): 1.285 ----- -0.022 -1.320 -1.752 1.227 RESID 101 (G): 8.444 ----- 0.046 0.593 ----- 2.387 RESID 102 (S): -0.272 ----- 1.074 -0.165 -1.053 0.812 RESID 103 (D): -0.424 ----- 1.876 -0.499 0.237 -0.064 RESID 104 (I): 7.093 ----- -3.800 1.288 -1.712 -0.081 RESID 105 (A): -5.695 ----- -0.327 -1.537 -1.548 -0.648 RESID 106 (G): -4.332 ----- -1.769 -0.817 ----- -0.369 RESID 107 (T): -1.533 ----- 1.352 -1.502 -0.802 0.200 RESID 108 (T): -6.439 ----- -0.890 -0.982 -0.802 -0.521 RESID 109 (S): -4.548 ----- 0.408 -3.244 -0.862 -0.709 RESID 110 (T): -1.043 ----- 0.172 -0.951 0.394 0.462 RESID 111 (L): -0.806 ----- -0.085 -1.266 -1.154 0.034 RESID 112 (Q): -1.047 ----- 1.163 -0.346 -0.932 -0.724 RESID 113 (E): 1.155 ----- -1.289 -0.738 -0.869 -0.052 RESID 114 (Q): -1.181 ----- -0.409 0.134 -2.002 -0.228 RESID 115 (I): -1.662 ----- 1.190 0.370 -0.494 -0.053 RESID 116 (G): 3.215 ----- 0.435 -0.066 ----- -0.012 RESID 117 (W): 0.810 ----- 0.741 2.852 -2.639 0.374 RESID 118 (M): -1.521 ----- 0.076 1.428 1.445 0.077 RESID 119 (T): -3.529 ----- -0.885 -0.892 0.355 0.021 RESID 120 (H): 0.390 ----- ----- 0.442 -3.216 -0.738 RESID 121 (N): -0.470 ----- -0.801 -2.015 0.596 -0.062 RESID 123 (P): ----- ----- 1.458 0.474 -0.494 ----- RESID 124 (I): 0.964 ----- 1.474 1.543 -0.672 -0.463 RESID 125 (P): ----- ----- -0.865 0.362 -1.996 ----- RESID 126 (V): -2.298 ----- -0.582 -0.415 -0.648 0.829 RESID 127 (G): -2.127 ----- -0.747 -0.524 ----- -0.832 RESID 128 (E): -0.190 ----- 0.929 -1.307 -1.085 -0.037 RESID 129 (I): 1.831 ----- -1.407 1.173 0.662 0.015 RESID 130 (Y): -2.984 ----- 0.919 -5.135 -1.935 -0.549 RESID 131 (K): -2.560 ----- -1.186 0.182 -1.083 0.100 RESID 132 (R): -0.962 ----- 0.192 0.118 -1.322 -0.371 RESID 133 (W): 2.669 ----- -0.538 -1.023 0.180 0.248 RESID 134 (I): -0.352 ----- -0.056 -0.813 -0.556 0.447 RESID 135 (I): 1.555 ----- 0.376 0.385 -1.094 0.606 RESID 136 (L): 1.992 ----- 1.823 0.316 -1.098 -0.022 RESID 137 (G): 1.329 ----- -0.534 -0.148 ----- 0.042 RESID 138 (L): 0.333 ----- 0.076 -0.060 -0.436 1.067 RESID 139 (N): 0.317 ----- 0.290 -0.016 0.087 0.251 RESID 140 (K): -0.698 ----- -0.139 0.133 -0.791 -0.059 RESID 141 (I): 0.317 ----- 0.306 -0.725 -0.732 -0.156 RESID 142 (V): -0.087 ----- 0.932 -0.850 -0.478 0.176 RESID 143 (R): -1.532 ----- -0.187 -0.801 -1.437 -0.590 RESID 144 (M): -0.194 ----- 0.855 0.652 -1.478 0.204 RESID 145 (Y): -2.050 ----- 1.478 0.027 0.134 -0.044 RESID 146 (S): -0.876 ----- ----- 0.155 -1.806 -0.549 RESID 147 (P): ----- ----- -0.182 0.020 -1.241 ----- RESID 148 (T): -3.766 ----- -0.726 -2.446 -0.192 -0.313 RESID 149 (S): 4.547 ----- 3.524 -0.855 -0.469 0.435 RESID 150 (I): 2.100 ----- 0.456 -0.908 -0.550 -0.202 RESID 151 (L): -4.032 ----- 1.068 -1.455 -1.400 -0.587 RESID 152 (D): 2.965 ----- 0.204 0.563 0.694 -0.805 RESID 153 (I): -1.212 ----- -1.347 -1.185 -0.768 -0.167 RESID 154 (R): -1.958 ----- 0.717 -0.325 -0.964 0.228 RESID 155 (Q): 1.710 ----- 0.717 -0.673 -2.872 0.066 RESID 156 (G): 3.375 ----- -1.395 1.268 ----- 0.882 RESID 157 (P): ----- ----- -0.197 0.556 -2.297 ----- RESID 158 (K): -0.540 ----- -0.065 -1.684 -1.529 0.388 RESID 159 (E): 3.971 ----- -0.249 -0.534 0.641 -0.607 RESID 160 (P): ----- ----- 0.598 -0.239 -0.573 ----- RESID 161 (F): 3.370 ----- -0.123 0.198 -1.291 0.227 RESID 162 (R): -1.182 ----- -0.014 0.313 -0.028 0.643 RESID 163 (D): -1.386 ----- 0.586 -0.027 -1.466 -0.847 RESID 164 (Y): 2.924 ----- -1.800 -1.896 -0.887 -0.080 RESID 165 (V): 1.488 ----- -0.074 -0.964 -0.563 0.170 RESID 166 (D): -1.682 ----- -0.197 -0.275 0.289 -0.372 RESID 167 (R): -0.246 ----- 0.279 -0.083 -0.511 -0.102 RESID 168 (F): 3.314 ----- 0.043 -0.092 -0.374 0.356 RESID 169 (Y): -2.604 ----- 1.497 0.473 -2.017 -0.164 RESID 170 (K): 1.743 ----- 0.198 0.071 -0.545 -0.192 RESID 171 (T): 0.497 ----- -0.285 -0.503 -0.896 -0.249 RESID 172 (L): 0.406 ----- -0.771 -0.486 -0.358 -0.285 RESID 173 (R): -1.016 ----- -0.456 -0.597 -0.485 -0.140 RESID 174 (A): 2.765 ----- 1.222 0.995 -1.315 0.234 RESID 175 (E): -0.358 ----- ----- 1.300 -1.420 0.448 RESID 176 (Q): ----- ----- 1.389 0.803 -0.672 ----- RESID 177 (A): -3.123 ----- 1.826 1.462 -3.774 -0.205 RESID 178 (S): -1.035 ----- -0.899 -0.812 -1.446 -0.349 RESID 179 (Q): 0.082 ----- ----- -2.839 -0.094 -0.714 RESID 182 (K): ----- ----- -1.845 ----- ----- ----- RESID 183 (N): 0.406 ----- -1.834 -3.243 -0.435 -0.009 RESID 184 (A): 1.415 ----- -0.709 -1.717 -0.307 0.458 RESID 185 (A): 1.354 ----- -0.589 -2.512 -0.919 0.301 RESID 186 (T): 4.678 ----- -1.375 -0.906 -0.585 0.056 RESID 187 (E): 0.255 ----- 0.393 0.667 -1.929 0.353 RESID 188 (T): -0.505 ----- 0.549 -0.018 -1.933 -0.603 RESID 189 (L): -0.001 ----- -0.823 -1.109 0.048 -0.157 RESID 190 (L): -0.530 ----- 2.497 -0.794 -0.575 -0.193 RESID 191 (V): 4.854 ----- -1.176 1.435 -0.248 0.055 RESID 192 (Q): -3.836 ----- -0.064 -0.178 -0.631 -0.786 RESID 193 (N): 0.734 ----- 0.914 -0.527 -1.627 -0.621 RESID 194 (A): 2.314 ----- -1.068 -0.637 -1.709 -0.257 RESID 195 (N): -0.066 ----- -2.384 -1.259 -2.849 0.684 RESID 196 (P): ----- ----- 0.734 0.287 -0.605 ----- RESID 197 (D): -1.399 ----- 1.041 0.526 -0.301 -1.582 RESID 198 (C): -2.346 ----- 0.414 1.317 -1.196 0.583 RESID 199 (K): 1.029 ----- -0.346 0.954 -0.978 0.847 RESID 200 (T): 0.711 ----- -0.143 0.459 -0.105 -0.190 RESID 201 (I): 0.993 ----- 0.115 -0.005 -0.587 -0.343 RESID 202 (L): -1.206 ----- 1.711 -0.623 -0.448 -0.082 RESID 203 (K): 0.784 ----- 1.246 0.342 -1.842 -0.064 RESID 204 (A): -0.578 ----- 1.218 1.152 -1.825 -0.351 RESID 205 (L): -1.875 ----- 1.031 1.544 -1.014 0.081 RESID 206 (G): -2.482 ----- -3.198 -0.419 ----- -1.043 RESID 207 (P): ----- ----- 0.491 -0.896 -1.157 ----- RESID 208 (G): 3.120 ----- 0.557 0.714 ----- 0.570 RESID 209 (A): -0.177 ----- 0.404 -0.515 -0.576 -0.654 RESID 210 (T): -1.026 ----- -0.167 -1.640 0.753 0.501 RESID 211 (L): -1.314 ----- 0.026 -1.166 -1.151 0.086 RESID 212 (E): -1.398 ----- 0.674 0.041 -1.123 -0.277 RESID 213 (E): 1.466 ----- 1.075 -0.282 -0.592 0.123 RESID 214 (M): 0.799 ----- -0.901 -0.128 -0.417 0.026 RESID 215 (M): -2.349 ----- 1.511 0.448 -0.320 0.284 RESID 216 (T): 1.998 ----- -0.205 -0.150 -0.637 0.252 RESID 217 (A): -1.063 ----- 1.288 0.018 -0.583 -0.191 RESID 218 (C): -4.847 ----- 1.497 1.853 -0.832 -0.318 RESID 219 (Q): 1.053 ----- 0.170 0.924 -0.472 0.065 RESID 220 (G): -3.175 ----- 0.525 -0.513 ----- -0.174 DATA CS_STAT_INFO N RMS: 2.469 ppm Count: 196 Average Difference: -0.008 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 206 Average Difference: -0.059 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 214 Average Difference: 0.309 +/- 1.028 ppm DATA CS_STAT_INFO CB RMS: 1.253 ppm Count: 196 Average Difference: 0.931 +/- 0.841 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 196 Average Difference: 0.023 +/- 0.457 ppm ############################################################################ For conformer 63: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.892 4.899 RESID 2 (I): C 175.063 175.063 174.545 0.518 RESID 2 (I): CA 60.065 60.065 59.893 0.172 RESID 2 (I): CB 36.867 36.867 41.189 -4.322 RESID 2 (I): H 8.831 8.831 8.071 0.760 RESID 3 (V): N 123.354 123.354 124.347 -0.993 RESID 3 (V): C 173.617 173.617 173.454 0.163 RESID 3 (V): CA 58.823 58.823 60.079 -1.256 RESID 3 (V): CB 34.329 34.329 36.858 -2.529 RESID 3 (V): H 8.860 8.860 9.015 -0.155 RESID 4 (Q): N 122.481 122.481 123.974 -1.493 RESID 4 (Q): C 176.888 176.888 175.612 1.276 RESID 4 (Q): CA 54.550 54.550 54.722 -0.172 RESID 4 (Q): CB 29.830 29.830 30.561 -0.731 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.146 1.801 RESID 5 (N): C 177.119 177.119 177.430 -0.311 RESID 5 (N): CA 50.735 50.735 53.620 -2.885 RESID 5 (N): CB 38.044 38.044 39.463 -1.419 RESID 5 (N): H 8.826 8.826 8.755 0.071 RESID 6 (L): N 119.183 119.183 123.988 -4.805 RESID 6 (L): C 178.117 178.117 177.371 0.746 RESID 6 (L): CA 56.988 56.988 57.239 -0.251 RESID 6 (L): CB 40.486 40.486 42.118 -1.632 RESID 6 (L): H 8.105 8.105 8.668 -0.563 RESID 7 (Q): N 116.388 116.388 117.537 -1.149 RESID 7 (Q): C 176.227 176.227 175.949 0.278 RESID 7 (Q): CA 55.791 55.791 55.649 0.142 RESID 7 (Q): CB 27.704 27.704 28.795 -1.091 RESID 7 (Q): H 7.501 7.501 8.239 -0.738 RESID 8 (G): N 108.183 108.183 106.139 2.044 RESID 8 (G): C 174.173 174.173 173.988 0.185 RESID 8 (G): CA 45.064 45.064 45.100 -0.036 RESID 8 (G): H 8.026 8.026 7.544 0.482 RESID 9 (Q): N 120.487 120.487 119.365 1.122 RESID 9 (Q): C 175.131 175.131 175.475 -0.344 RESID 9 (Q): CA 53.886 53.886 55.269 -1.383 RESID 9 (Q): CB 28.735 28.735 29.260 -0.525 RESID 9 (Q): H 7.851 7.851 8.006 -0.155 RESID 10 (M): N 121.210 121.210 122.640 -1.430 RESID 10 (M): C 175.932 175.932 176.610 -0.678 RESID 10 (M): CA 53.785 53.785 53.770 0.014 RESID 10 (M): CB 30.347 30.347 30.930 -0.583 RESID 10 (M): H 8.400 8.400 8.592 -0.192 RESID 11 (V): N 120.416 120.416 120.247 0.169 RESID 11 (V): C 174.205 174.205 174.259 -0.054 RESID 11 (V): CA 59.235 59.235 59.041 0.194 RESID 11 (V): CB 34.596 34.596 35.012 -0.416 RESID 11 (V): H 9.040 9.040 8.911 0.129 RESID 12 (H): N 121.909 121.909 119.444 2.465 RESID 12 (H): CA 56.870 56.870 54.123 2.747 RESID 12 (H): CB 31.668 31.668 30.346 1.322 RESID 12 (H): H 8.642 8.642 7.564 1.078 RESID 13 (Q): N 126.082 126.082 124.028 2.054 RESID 13 (Q): C 173.720 173.720 174.623 -0.903 RESID 13 (Q): CA 53.626 53.626 54.358 -0.731 RESID 13 (Q): CB 31.475 31.475 30.601 0.874 RESID 13 (Q): H 7.896 7.896 8.193 -0.297 RESID 14 (A): N 125.781 125.781 127.644 -1.863 RESID 14 (A): C 178.131 178.131 177.966 0.165 RESID 14 (A): CA 51.739 51.739 52.315 -0.576 RESID 14 (A): CB 18.009 18.009 19.543 -1.534 RESID 14 (A): H 8.247 8.247 8.356 -0.109 RESID 15 (I): N 121.877 121.877 121.542 0.335 RESID 15 (I): C 174.650 174.650 176.742 -2.092 RESID 15 (I): CA 61.603 61.603 61.606 -0.003 RESID 15 (I): CB 37.613 37.613 37.948 -0.335 RESID 15 (I): H 8.202 8.202 8.409 -0.207 RESID 16 (S): N 123.697 123.697 121.823 1.874 RESID 16 (S): C 174.298 174.298 174.533 -0.235 RESID 16 (S): CA 55.836 55.836 56.654 -0.819 RESID 16 (S): CB 63.057 63.057 64.241 -1.184 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.083 0.744 RESID 17 (P): CA 64.869 64.869 65.198 -0.329 RESID 17 (P): CB 31.142 31.142 31.768 -0.626 RESID 18 (R): N 116.504 116.504 117.307 -0.803 RESID 18 (R): C 179.351 179.351 177.941 1.410 RESID 18 (R): CA 58.833 58.833 59.842 -1.009 RESID 18 (R): CB 28.926 28.926 30.095 -1.169 RESID 18 (R): H 7.897 7.897 7.680 0.217 RESID 19 (T): N 119.908 119.908 117.781 2.127 RESID 19 (T): C 175.817 175.817 176.747 -0.930 RESID 19 (T): CA 65.762 65.762 66.696 -0.934 RESID 19 (T): CB 67.762 67.762 68.405 -0.643 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 121.670 -0.324 RESID 20 (L): C 178.591 178.591 178.843 -0.252 RESID 20 (L): CA 57.830 57.830 58.240 -0.410 RESID 20 (L): CB 40.426 40.426 41.487 -1.061 RESID 20 (L): H 7.956 7.956 8.560 -0.604 RESID 21 (N): N 116.331 116.331 117.344 -1.013 RESID 21 (N): C 177.526 177.526 177.380 0.146 RESID 21 (N): CA 55.679 55.679 56.150 -0.471 RESID 21 (N): CB 37.657 37.657 38.344 -0.687 RESID 21 (N): H 8.517 8.517 8.302 0.215 RESID 22 (A): N 122.526 122.526 123.335 -0.809 RESID 22 (A): CA 54.428 54.428 55.160 -0.731 RESID 22 (A): CB 17.409 17.409 18.122 -0.713 RESID 22 (A): H 7.702 7.702 7.963 -0.261 RESID 23 (W): C 175.906 175.906 178.105 -2.199 RESID 23 (W): CA 58.122 58.122 60.169 -2.047 RESID 23 (W): CB 29.341 29.341 29.861 -0.520 RESID 24 (V): N 118.480 118.480 119.565 -1.085 RESID 24 (V): C 178.306 178.306 177.517 0.789 RESID 24 (V): CA 66.097 66.097 65.718 0.379 RESID 24 (V): CB 30.675 30.675 31.512 -0.837 RESID 24 (V): H 8.221 8.221 8.184 0.037 RESID 25 (K): N 118.035 118.035 120.965 -2.930 RESID 25 (K): C 178.704 178.704 178.561 0.143 RESID 25 (K): CA 58.386 58.386 59.759 -1.373 RESID 25 (K): CB 30.792 30.792 32.307 -1.515 RESID 25 (K): H 7.698 7.698 7.509 0.189 RESID 26 (V): C 177.469 177.469 177.993 -0.524 RESID 26 (V): CA 65.601 65.601 66.652 -1.051 RESID 27 (V): N 120.533 120.533 118.742 1.791 RESID 27 (V): C 179.017 179.017 177.769 1.248 RESID 27 (V): CA 65.302 65.302 66.004 -0.702 RESID 27 (V): CB 29.846 29.846 30.639 -0.793 RESID 27 (V): H 7.246 7.246 7.365 -0.119 RESID 28 (E): N 119.999 119.999 118.961 1.038 RESID 28 (E): C 178.548 178.548 179.254 -0.706 RESID 28 (E): CA 58.829 58.829 59.481 -0.652 RESID 28 (E): CB 28.996 28.996 29.491 -0.495 RESID 28 (E): H 8.163 8.163 7.503 0.660 RESID 29 (E): N 116.358 116.358 118.948 -2.590 RESID 29 (E): C 178.425 178.425 178.905 -0.480 RESID 29 (E): CA 58.042 58.042 57.914 0.128 RESID 29 (E): CB 29.953 29.953 30.273 -0.320 RESID 29 (E): H 8.002 8.002 8.026 -0.024 RESID 30 (K): N 115.943 115.943 120.226 -4.283 RESID 30 (K): C 176.723 176.723 175.672 1.051 RESID 30 (K): CA 54.979 54.979 53.975 1.004 RESID 30 (K): CB 31.428 31.428 29.971 1.457 RESID 30 (K): H 8.310 8.310 8.334 -0.024 RESID 31 (A): N 123.665 123.665 123.370 0.295 RESID 31 (A): C 174.015 174.015 176.706 -2.691 RESID 31 (A): CA 52.642 52.642 54.458 -1.816 RESID 31 (A): CB 16.588 16.588 18.459 -1.871 RESID 31 (A): H 7.781 7.781 7.286 0.495 RESID 32 (F): N 113.862 113.862 117.297 -3.435 RESID 32 (F): C 174.661 174.661 174.473 0.188 RESID 32 (F): CA 57.609 57.609 55.907 1.702 RESID 32 (F): CB 36.578 36.578 37.860 -1.282 RESID 32 (F): H 7.179 7.179 8.099 -0.920 RESID 33 (S): N 114.864 114.864 118.826 -3.962 RESID 33 (S): C 173.330 173.330 174.180 -0.850 RESID 33 (S): CA 56.575 56.575 58.070 -1.495 RESID 33 (S): CB 62.710 62.710 63.233 -0.523 RESID 33 (S): H 7.105 7.105 7.587 -0.482 RESID 34 (P): C 178.587 178.587 178.488 0.099 RESID 34 (P): CA 65.758 65.758 65.318 0.440 RESID 34 (P): CB 30.853 30.853 31.821 -0.968 RESID 35 (E): N 116.240 116.240 117.507 -1.267 RESID 35 (E): C 177.344 177.344 178.716 -1.372 RESID 35 (E): CA 58.325 58.325 58.967 -0.642 RESID 35 (E): CB 28.896 28.896 29.090 -0.194 RESID 35 (E): H 8.506 8.506 8.845 -0.340 RESID 36 (V): N 117.206 117.206 119.791 -2.585 RESID 36 (V): C 176.812 176.812 177.623 -0.811 RESID 36 (V): CA 64.643 64.643 66.189 -1.546 RESID 36 (V): CB 30.708 30.708 31.750 -1.042 RESID 36 (V): H 8.179 8.179 7.953 0.226 RESID 37 (I): N 119.576 119.576 120.452 -0.876 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.123 0.171 RESID 37 (I): CB 34.031 34.031 35.549 -1.518 RESID 37 (I): H 7.438 7.438 7.535 -0.097 RESID 38 (P): C 180.208 180.208 179.061 1.147 RESID 38 (P): CA 64.991 64.991 65.963 -0.972 RESID 38 (P): CB 29.647 29.647 31.594 -1.947 RESID 39 (M): N 116.413 116.413 116.590 -0.177 RESID 39 (M): C 177.328 177.328 178.338 -1.010 RESID 39 (M): CA 57.774 57.774 57.504 0.270 RESID 39 (M): CB 31.107 31.107 31.666 -0.559 RESID 39 (M): H 7.024 7.024 7.535 -0.511 RESID 40 (F): N 120.989 120.989 121.172 -0.183 RESID 40 (F): C 178.739 178.739 177.224 1.515 RESID 40 (F): CA 61.458 61.458 61.935 -0.477 RESID 40 (F): CB 37.571 37.571 38.903 -1.331 RESID 40 (F): H 8.736 8.736 8.985 -0.249 RESID 41 (S): N 114.834 114.834 116.195 -1.361 RESID 41 (S): C 175.784 175.784 176.566 -0.782 RESID 41 (S): CA 61.979 61.979 61.416 0.563 RESID 41 (S): H 8.329 8.329 8.128 0.201 RESID 42 (A): N 122.458 122.458 125.274 -2.816 RESID 42 (A): C 180.324 180.324 180.265 0.059 RESID 42 (A): CA 54.372 54.372 54.664 -0.292 RESID 42 (A): CB 17.418 17.418 18.564 -1.146 RESID 42 (A): H 7.710 7.710 7.575 0.135 RESID 44 (S): N 109.668 109.668 110.663 -0.995 RESID 44 (S): C 174.789 174.789 174.175 0.614 RESID 44 (S): CA 57.032 57.032 57.238 -0.206 RESID 44 (S): CB 62.801 62.801 62.585 0.216 RESID 44 (S): H 7.079 7.079 7.578 -0.499 RESID 45 (E): N 125.622 125.622 122.942 2.680 RESID 45 (E): C 178.227 178.227 177.382 0.845 RESID 45 (E): CA 57.752 57.752 57.338 0.414 RESID 45 (E): CB 28.288 28.288 29.074 -0.786 RESID 45 (E): H 7.015 7.015 7.249 -0.234 RESID 46 (G): N 115.828 115.828 110.830 4.998 RESID 46 (G): C 174.318 174.318 173.925 0.393 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.568 -4.284 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 51.974 0.726 RESID 47 (A): CB 19.291 19.291 19.334 -0.043 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.538 -6.089 RESID 48 (T): C 174.625 174.625 174.600 0.025 RESID 48 (T): CA 59.499 59.499 59.445 0.054 RESID 48 (T): CB 68.913 68.913 68.725 0.188 RESID 48 (T): H 8.718 8.718 7.966 0.752 RESID 49 (P): C 176.943 176.943 178.585 -1.642 RESID 49 (P): CA 66.751 66.751 66.170 0.581 RESID 49 (P): CB 29.736 29.736 31.647 -1.911 RESID 50 (Q): N 116.424 116.424 117.277 -0.853 RESID 50 (Q): C 178.919 178.919 177.814 1.105 RESID 50 (Q): CA 59.693 59.693 59.174 0.519 RESID 50 (Q): CB 28.084 28.084 28.351 -0.267 RESID 50 (Q): H 8.342 8.342 8.253 0.089 RESID 51 (D): N 120.826 120.826 120.333 0.493 RESID 51 (D): C 178.224 178.224 179.006 -0.782 RESID 51 (D): CA 57.228 57.228 57.200 0.028 RESID 51 (D): CB 40.617 40.617 40.494 0.123 RESID 51 (D): H 7.919 7.919 7.601 0.318 RESID 52 (L): N 120.317 120.317 119.854 0.463 RESID 52 (L): C 178.982 178.982 179.016 -0.034 RESID 52 (L): CA 57.690 57.690 58.092 -0.402 RESID 52 (L): CB 39.442 39.442 41.738 -2.296 RESID 52 (L): H 8.039 8.039 8.313 -0.274 RESID 53 (N): N 118.163 118.163 117.247 0.916 RESID 53 (N): C 178.149 178.149 177.547 0.602 RESID 53 (N): CA 56.040 56.040 56.149 -0.109 RESID 53 (N): CB 36.716 36.716 38.350 -1.634 RESID 53 (N): H 8.595 8.595 8.376 0.219 RESID 54 (T): N 120.183 120.183 118.132 2.051 RESID 54 (T): C 177.093 177.093 176.767 0.326 RESID 54 (T): CA 66.747 66.747 66.784 -0.037 RESID 54 (T): CB 67.605 67.605 68.568 -0.963 RESID 54 (T): H 8.362 8.362 8.004 0.358 RESID 55 (M): N 120.374 120.374 120.443 -0.069 RESID 55 (M): C 179.477 179.477 178.723 0.754 RESID 55 (M): CA 59.922 59.922 58.526 1.397 RESID 55 (M): CB 32.091 32.091 32.099 -0.008 RESID 55 (M): H 7.905 7.905 7.949 -0.044 RESID 56 (L): N 121.034 121.034 120.511 0.523 RESID 56 (L): C 178.977 178.977 179.470 -0.493 RESID 56 (L): CA 57.690 57.690 58.315 -0.625 RESID 56 (L): CB 40.223 40.223 41.511 -1.288 RESID 56 (L): H 8.525 8.525 8.001 0.524 RESID 57 (N): N 116.447 116.447 118.554 -2.107 RESID 57 (N): C 177.102 177.102 178.172 -1.070 RESID 57 (N): CA 54.773 54.773 56.015 -1.242 RESID 57 (N): CB 37.490 37.490 37.981 -0.491 RESID 57 (N): H 8.375 8.375 8.675 -0.300 RESID 58 (T): N 111.724 111.724 115.504 -3.780 RESID 58 (T): C 174.958 174.958 175.710 -0.752 RESID 58 (T): CA 63.653 63.653 65.554 -1.901 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.748 -0.265 RESID 59 (V): N 120.153 120.153 114.513 5.640 RESID 59 (V): C 175.994 175.994 176.761 -0.767 RESID 59 (V): CA 62.564 62.564 60.283 2.281 RESID 59 (V): CB 30.523 30.523 31.624 -1.101 RESID 59 (V): H 7.307 7.307 7.435 -0.128 RESID 60 (G): N 113.309 113.309 110.595 2.714 RESID 60 (G): C 174.472 174.472 175.288 -0.816 RESID 60 (G): CA 44.892 44.892 47.195 -2.303 RESID 60 (G): H 8.197 8.197 7.479 0.718 RESID 61 (G): N 108.981 108.981 108.346 0.635 RESID 61 (G): C 173.931 173.931 175.356 -1.425 RESID 61 (G): CA 44.938 44.938 45.785 -0.847 RESID 61 (G): H 8.205 8.205 8.270 -0.065 RESID 62 (H): N 119.423 119.423 122.911 -3.488 RESID 62 (H): CA 55.375 55.375 54.828 0.547 RESID 62 (H): CB 28.338 28.338 28.253 0.085 RESID 62 (H): H 8.249 8.249 7.669 0.580 RESID 63 (Q): N 120.112 120.112 125.746 -5.634 RESID 63 (Q): C 178.619 178.619 177.124 1.495 RESID 63 (Q): CA 60.016 60.016 58.921 1.095 RESID 63 (Q): CB 27.470 27.470 28.374 -0.904 RESID 63 (Q): H 8.312 8.312 8.389 -0.077 RESID 64 (A): N 122.070 122.070 123.090 -1.020 RESID 64 (A): C 180.645 180.645 179.292 1.353 RESID 64 (A): CA 54.363 54.363 54.954 -0.591 RESID 64 (A): CB 16.830 16.830 18.321 -1.491 RESID 64 (A): H 8.646 8.646 9.701 -1.055 RESID 65 (A): N 122.101 122.101 122.125 -0.024 RESID 65 (A): C 179.165 179.165 179.068 0.097 RESID 65 (A): CA 54.323 54.323 54.763 -0.440 RESID 65 (A): CB 17.403 17.403 18.491 -1.088 RESID 65 (A): H 7.938 7.938 8.133 -0.195 RESID 66 (M): N 115.922 115.922 118.486 -2.564 RESID 66 (M): C 179.437 179.437 178.361 1.076 RESID 66 (M): CA 56.210 56.210 58.353 -2.143 RESID 66 (M): CB 29.680 29.680 32.046 -2.366 RESID 66 (M): H 8.328 8.328 8.519 -0.191 RESID 67 (Q): N 120.598 120.598 118.439 2.159 RESID 67 (Q): C 178.374 178.374 178.666 -0.292 RESID 67 (Q): CA 58.420 58.420 58.858 -0.438 RESID 67 (Q): CB 26.882 26.882 28.342 -1.460 RESID 67 (Q): H 8.174 8.174 8.240 -0.066 RESID 68 (M): N 119.693 119.693 118.976 0.717 RESID 68 (M): C 179.669 179.669 179.029 0.640 RESID 68 (M): CA 58.406 58.406 59.475 -1.069 RESID 68 (M): CB 31.717 31.717 32.616 -0.899 RESID 68 (M): H 7.557 7.557 7.741 -0.184 RESID 69 (L): N 123.248 123.248 119.889 3.359 RESID 69 (L): C 178.454 178.454 178.811 -0.357 RESID 69 (L): CA 58.521 58.521 57.988 0.533 RESID 69 (L): CB 40.712 40.712 41.257 -0.545 RESID 69 (L): H 8.287 8.287 8.420 -0.133 RESID 70 (K): N 119.528 119.528 120.314 -0.786 RESID 70 (K): C 178.891 178.891 178.608 0.283 RESID 70 (K): CA 59.369 59.369 60.098 -0.729 RESID 70 (K): CB 30.800 30.800 32.303 -1.503 RESID 70 (K): H 8.306 8.306 8.361 -0.055 RESID 71 (E): N 119.059 119.059 118.135 0.924 RESID 71 (E): C 179.464 179.464 179.260 0.204 RESID 71 (E): CA 59.103 59.103 59.390 -0.287 RESID 71 (E): CB 28.395 28.395 29.584 -1.189 RESID 71 (E): H 8.163 8.163 7.969 0.194 RESID 72 (T): N 117.976 117.976 117.353 0.623 RESID 72 (T): C 175.916 175.916 176.336 -0.420 RESID 72 (T): CA 66.907 66.907 67.312 -0.405 RESID 72 (T): CB 68.163 68.163 68.793 -0.630 RESID 72 (T): H 7.794 7.794 7.708 0.086 RESID 73 (I): N 122.293 122.293 122.200 0.093 RESID 73 (I): C 176.844 176.844 177.710 -0.866 RESID 73 (I): CA 65.347 65.347 65.721 -0.374 RESID 73 (I): CB 37.020 37.020 37.870 -0.850 RESID 73 (I): H 8.260 8.260 8.587 -0.327 RESID 74 (N): N 116.956 116.956 117.735 -0.779 RESID 74 (N): C 178.642 178.642 177.728 0.914 RESID 74 (N): CA 55.588 55.588 56.111 -0.523 RESID 74 (N): CB 37.023 37.023 37.794 -0.771 RESID 74 (N): H 8.165 8.165 8.609 -0.444 RESID 75 (E): N 122.128 122.128 120.813 1.315 RESID 75 (E): C 179.549 179.549 178.799 0.750 RESID 75 (E): CA 58.896 58.896 59.189 -0.293 RESID 75 (E): CB 28.408 28.408 29.427 -1.019 RESID 75 (E): H 7.915 7.915 7.915 0.000 RESID 76 (E): N 120.857 120.857 119.219 1.638 RESID 76 (E): C 179.419 179.419 178.582 0.837 RESID 76 (E): CA 57.647 57.647 58.379 -0.732 RESID 76 (E): CB 26.078 26.078 28.401 -2.324 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.454 2.864 RESID 77 (A): C 178.886 178.886 179.179 -0.293 RESID 77 (A): CA 54.437 54.437 54.979 -0.542 RESID 77 (A): CB 16.640 16.640 18.103 -1.463 RESID 77 (A): H 8.246 8.246 7.974 0.272 RESID 78 (A): N 119.667 119.667 120.726 -1.059 RESID 78 (A): C 181.374 181.374 179.293 2.081 RESID 78 (A): CA 54.261 54.261 54.764 -0.503 RESID 78 (A): CB 16.777 16.777 18.273 -1.496 RESID 78 (A): H 7.439 7.439 7.676 -0.237 RESID 79 (E): N 121.472 121.472 119.732 1.740 RESID 79 (E): C 178.435 178.435 178.290 0.145 RESID 79 (E): CA 58.099 58.099 58.846 -0.747 RESID 79 (E): CB 28.086 28.086 29.779 -1.693 RESID 79 (E): H 7.696 7.696 7.600 0.096 RESID 80 (W): N 121.572 121.572 122.315 -0.743 RESID 80 (W): C 179.617 179.617 178.019 1.598 RESID 80 (W): CA 61.361 61.361 60.930 0.431 RESID 80 (W): CB 28.839 28.839 29.687 -0.848 RESID 80 (W): H 8.413 8.413 8.761 -0.348 RESID 81 (D): N 120.002 120.002 117.936 2.066 RESID 81 (D): C 178.558 178.558 178.682 -0.124 RESID 81 (D): CA 57.136 57.136 57.226 -0.090 RESID 81 (D): CB 38.951 38.951 39.920 -0.969 RESID 81 (D): H 8.161 8.161 8.156 0.005 RESID 82 (R): N 121.010 121.010 118.787 2.223 RESID 82 (R): C 178.218 178.218 178.503 -0.285 RESID 82 (R): CA 58.773 58.773 58.626 0.147 RESID 82 (R): CB 29.605 29.605 30.219 -0.614 RESID 82 (R): H 7.766 7.766 7.379 0.387 RESID 83 (L): N 117.107 117.107 118.255 -1.148 RESID 83 (L): C 176.303 176.303 177.127 -0.824 RESID 83 (L): CA 54.728 54.728 56.750 -2.022 RESID 83 (L): CB 41.570 41.570 42.359 -0.789 RESID 83 (L): H 7.525 7.525 7.823 -0.298 RESID 84 (H): N 117.358 117.358 115.340 2.018 RESID 84 (H): CA 52.667 52.667 52.493 0.174 RESID 84 (H): CB 26.492 26.492 29.794 -3.302 RESID 84 (H): H 7.603 7.603 7.855 -0.252 RESID 85 (P): C 177.121 177.121 176.774 0.347 RESID 85 (P): CA 62.693 62.693 62.740 -0.047 RESID 85 (P): CB 30.970 30.970 32.391 -1.421 RESID 86 (V): N 121.059 121.059 123.227 -2.168 RESID 86 (V): C 176.303 176.303 176.158 0.145 RESID 86 (V): CA 61.702 61.702 63.481 -1.779 RESID 86 (V): CB 31.957 31.957 32.391 -0.434 RESID 86 (V): H 8.126 8.126 8.242 -0.116 RESID 87 (H): N 125.415 125.415 124.300 1.115 RESID 87 (H): CA 55.425 55.425 55.419 0.006 RESID 87 (H): CB 29.192 29.192 31.500 -2.308 RESID 87 (H): H 8.746 8.746 8.684 0.062 RESID 88 (A): N 127.648 127.648 128.938 -1.290 RESID 88 (A): C 177.480 177.480 178.117 -0.637 RESID 88 (A): CA 51.855 51.855 52.392 -0.537 RESID 88 (A): CB 18.400 18.400 18.605 -0.205 RESID 88 (A): H 8.377 8.377 8.537 -0.160 RESID 89 (G): N 109.302 109.302 107.762 1.540 RESID 89 (G): C 171.236 171.236 172.728 -1.492 RESID 89 (G): CA 43.948 43.948 44.033 -0.085 RESID 89 (G): H 7.929 7.929 7.082 0.847 RESID 90 (P): C 176.953 176.953 176.103 0.850 RESID 90 (P): CA 62.511 62.511 62.639 -0.128 RESID 90 (P): CB 31.228 31.228 32.471 -1.243 RESID 91 (I): N 122.181 122.181 121.442 0.739 RESID 91 (I): C 175.776 175.776 176.307 -0.531 RESID 91 (I): CA 59.711 59.711 58.930 0.781 RESID 91 (I): CB 37.679 37.679 37.654 0.025 RESID 91 (I): H 8.239 8.239 8.142 0.097 RESID 92 (A): N 130.746 130.746 130.597 0.149 RESID 92 (A): C 175.049 175.049 176.844 -1.795 RESID 92 (A): CA 50.054 50.054 51.111 -1.057 RESID 92 (A): CB 17.059 17.059 18.566 -1.507 RESID 92 (A): H 8.260 8.260 8.856 -0.596 RESID 93 (P): C 178.165 178.165 177.241 0.924 RESID 93 (P): CA 63.580 63.580 64.600 -1.020 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.234 8.041 RESID 94 (G): C 174.269 174.269 173.755 0.514 RESID 94 (G): CA 44.895 44.895 44.892 0.003 RESID 94 (G): H 8.610 8.610 8.228 0.382 RESID 95 (Q): N 120.052 120.052 118.722 1.330 RESID 95 (Q): C 175.195 175.195 174.774 0.421 RESID 95 (Q): CA 54.175 54.175 54.545 -0.370 RESID 95 (Q): CB 28.925 28.925 31.572 -2.647 RESID 95 (Q): H 7.785 7.785 7.878 -0.093 RESID 96 (M): N 121.572 121.572 120.486 1.086 RESID 96 (M): C 176.072 176.072 175.234 0.838 RESID 96 (M): CA 54.297 54.297 54.621 -0.324 RESID 96 (M): CB 33.491 33.491 34.710 -1.219 RESID 96 (M): H 8.414 8.414 8.379 0.035 RESID 97 (R): N 123.907 123.907 126.818 -2.911 RESID 97 (R): C 174.875 174.875 175.756 -0.881 RESID 97 (R): CA 54.851 54.851 56.479 -1.628 RESID 97 (R): CB 29.102 29.102 31.019 -1.917 RESID 97 (R): H 8.664 8.664 8.611 0.053 RESID 98 (E): N 123.482 123.482 125.521 -2.039 RESID 98 (E): C 174.698 174.698 175.249 -0.551 RESID 98 (E): CA 53.830 53.830 55.198 -1.368 RESID 98 (E): CB 28.870 28.870 29.798 -0.928 RESID 98 (E): H 8.642 8.642 8.709 -0.067 RESID 99 (P): C 177.311 177.311 176.539 0.772 RESID 99 (P): CA 62.255 62.255 62.176 0.079 RESID 100 (R): N 122.208 122.208 120.871 1.337 RESID 100 (R): C 178.541 178.541 178.506 0.035 RESID 100 (R): CA 52.801 52.801 55.572 -2.771 RESID 100 (R): CB 29.642 29.642 32.167 -2.525 RESID 100 (R): H 9.697 9.697 8.533 1.164 RESID 101 (G): N 117.170 117.170 108.462 8.708 RESID 101 (G): C 176.082 176.082 176.055 0.027 RESID 101 (G): CA 48.020 48.020 47.576 0.444 RESID 101 (G): H 11.573 11.573 9.219 2.354 RESID 102 (S): N 115.094 115.094 115.924 -0.830 RESID 102 (S): C 176.937 176.937 176.225 0.712 RESID 102 (S): CA 60.434 60.434 61.917 -1.483 RESID 102 (S): CB 61.273 61.273 62.682 -1.409 RESID 102 (S): H 9.196 9.196 8.630 0.566 RESID 103 (D): N 123.328 123.328 123.183 0.145 RESID 103 (D): C 179.792 179.792 177.854 1.938 RESID 103 (D): CA 56.436 56.436 57.124 -0.688 RESID 103 (D): CB 40.620 40.620 40.433 0.187 RESID 103 (D): H 7.310 7.310 7.454 -0.143 RESID 104 (I): N 126.102 126.102 119.031 7.071 RESID 104 (I): C 172.720 172.720 176.528 -3.808 RESID 104 (I): CA 65.307 65.307 64.021 1.286 RESID 104 (I): CB 35.733 35.733 37.454 -1.721 RESID 104 (I): H 7.372 7.372 7.466 -0.094 RESID 105 (A): N 112.554 112.554 118.266 -5.712 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.646 -1.546 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.904 6.904 7.560 -0.656 RESID 106 (G): N 102.538 102.538 106.857 -4.319 RESID 106 (G): C 173.806 173.806 175.570 -1.764 RESID 106 (G): CA 44.927 44.927 45.750 -0.823 RESID 106 (G): H 6.898 6.898 7.263 -0.365 RESID 107 (T): N 113.544 113.544 115.385 -1.841 RESID 107 (T): C 177.016 177.016 175.582 1.434 RESID 107 (T): CA 63.516 63.516 64.876 -1.359 RESID 107 (T): CB 68.163 68.163 69.046 -0.883 RESID 107 (T): H 8.163 8.163 8.002 0.161 RESID 108 (T): N 106.573 106.573 115.562 -8.989 RESID 108 (T): C 173.268 173.268 173.080 0.188 RESID 108 (T): CA 60.605 60.605 62.423 -1.818 RESID 108 (T): CB 68.841 68.841 69.593 -0.752 RESID 108 (T): H 7.075 7.075 7.551 -0.476 RESID 109 (S): N 112.536 112.536 115.733 -3.197 RESID 109 (S): C 174.094 174.094 173.110 0.984 RESID 109 (S): CA 53.701 53.701 56.637 -2.936 RESID 109 (S): CB 65.895 65.895 65.103 0.792 RESID 109 (S): H 7.060 7.060 7.784 -0.724 RESID 110 (T): N 113.004 113.004 113.904 -0.900 RESID 110 (T): C 175.876 175.876 175.615 0.261 RESID 110 (T): CA 59.162 59.162 60.050 -0.888 RESID 110 (T): CB 70.769 70.769 70.989 -0.220 RESID 110 (T): H 8.787 8.787 8.155 0.632 RESID 111 (L): N 122.967 122.967 123.732 -0.765 RESID 111 (L): C 178.174 178.174 178.663 -0.489 RESID 111 (L): CA 56.860 56.860 58.394 -1.534 RESID 111 (L): CB 39.984 39.984 41.388 -1.404 RESID 111 (L): H 8.741 8.741 8.803 -0.062 RESID 112 (Q): N 116.024 116.024 116.587 -0.563 RESID 112 (Q): C 179.694 179.694 178.691 1.003 RESID 112 (Q): CA 59.104 59.104 59.172 -0.068 RESID 112 (Q): CB 26.831 26.831 27.693 -0.862 RESID 112 (Q): H 8.081 8.081 8.622 -0.541 RESID 113 (E): N 121.141 121.141 119.626 1.515 RESID 113 (E): C 177.759 177.759 179.097 -1.338 RESID 113 (E): CA 58.358 58.358 58.873 -0.515 RESID 113 (E): CB 28.283 28.283 28.937 -0.654 RESID 113 (E): H 7.593 7.593 7.633 -0.040 RESID 114 (Q): N 118.198 118.198 119.582 -1.384 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.382 0.201 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.211 -0.278 RESID 115 (I): N 118.448 118.448 120.115 -1.667 RESID 115 (I): C 179.560 179.560 178.187 1.373 RESID 115 (I): CA 65.155 65.155 64.887 0.268 RESID 115 (I): CB 37.279 37.279 37.760 -0.481 RESID 115 (I): H 8.568 8.568 8.640 -0.072 RESID 116 (G): N 111.302 111.302 107.980 3.322 RESID 116 (G): C 176.050 176.050 175.639 0.411 RESID 116 (G): CA 46.771 46.771 46.853 -0.082 RESID 116 (G): H 8.091 8.091 8.107 -0.016 RESID 117 (W): N 121.876 121.876 121.234 0.642 RESID 117 (W): C 178.942 178.942 178.608 0.334 RESID 117 (W): CA 61.621 61.621 58.299 3.322 RESID 117 (W): CB 26.857 26.857 29.700 -2.843 RESID 117 (W): H 8.199 8.199 7.742 0.457 RESID 118 (M): N 116.528 116.528 117.562 -1.034 RESID 118 (M): C 177.384 177.384 177.193 0.191 RESID 118 (M): CA 59.275 59.275 58.782 0.493 RESID 118 (M): CB 33.959 33.959 33.104 0.855 RESID 118 (M): H 8.442 8.442 8.296 0.146 RESID 119 (T): N 105.036 105.036 107.466 -2.430 RESID 119 (T): C 173.698 173.698 174.900 -1.202 RESID 119 (T): CA 60.667 60.667 61.459 -0.792 RESID 119 (T): CB 69.513 69.513 69.534 -0.021 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.094 0.734 RESID 120 (H): CA 56.865 56.865 57.152 -0.287 RESID 120 (H): CB 28.064 28.064 31.230 -3.166 RESID 120 (H): H 7.160 7.160 7.716 -0.556 RESID 121 (N): N 119.862 119.862 120.817 -0.955 RESID 121 (N): C 172.676 172.676 173.668 -0.992 RESID 121 (N): CA 48.832 48.832 51.495 -2.663 RESID 121 (N): CB 39.097 39.097 39.083 0.014 RESID 121 (N): H 7.310 7.310 7.650 -0.340 RESID 123 (P): C 177.534 177.534 176.009 1.525 RESID 123 (P): CA 63.741 63.741 63.315 0.426 RESID 123 (P): CB 31.775 31.775 32.242 -0.467 RESID 124 (I): N 122.925 122.925 122.060 0.865 RESID 124 (I): C 176.283 176.283 174.763 1.520 RESID 124 (I): CA 58.730 58.730 57.209 1.521 RESID 124 (I): CB 37.233 37.233 38.038 -0.805 RESID 124 (I): H 8.174 8.174 8.616 -0.442 RESID 125 (P): C 176.868 176.868 177.148 -0.280 RESID 125 (P): CA 62.385 62.385 62.130 0.255 RESID 125 (P): CB 27.782 27.782 29.913 -2.131 RESID 126 (V): N 116.272 116.272 118.339 -2.067 RESID 126 (V): C 176.584 176.584 177.103 -0.519 RESID 126 (V): CA 65.369 65.369 65.891 -0.522 RESID 126 (V): CB 29.835 29.835 30.555 -0.720 RESID 126 (V): H 8.968 8.968 8.094 0.874 RESID 127 (G): N 106.453 106.453 108.809 -2.356 RESID 127 (G): C 174.703 174.703 175.508 -0.805 RESID 127 (G): CA 46.759 46.759 47.239 -0.479 RESID 127 (G): H 7.649 7.649 8.431 -0.782 RESID 128 (E): N 121.659 121.659 122.038 -0.379 RESID 128 (E): C 179.564 179.564 178.786 0.778 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.569 -0.078 RESID 129 (I): N 121.519 121.519 120.089 1.430 RESID 129 (I): C 176.160 176.160 177.308 -1.148 RESID 129 (I): CA 64.796 64.796 64.954 -0.158 RESID 129 (I): CB 37.048 37.048 37.570 -0.522 RESID 129 (I): H 7.994 7.994 7.931 0.063 RESID 130 (Y): N 117.160 117.160 119.436 -2.276 RESID 130 (Y): C 178.253 178.253 177.106 1.147 RESID 130 (Y): CA 55.169 55.169 59.837 -4.668 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.634 -0.473 RESID 131 (K): N 116.788 116.788 119.448 -2.660 RESID 131 (K): C 177.725 177.725 178.598 -0.873 RESID 131 (K): CA 59.987 59.987 59.737 0.250 RESID 131 (K): CB 31.065 31.065 32.174 -1.109 RESID 131 (K): H 7.892 7.892 7.811 0.081 RESID 132 (R): N 118.026 118.026 119.627 -1.601 RESID 132 (R): C 179.174 179.174 178.766 0.408 RESID 132 (R): CA 59.443 59.443 59.599 -0.156 RESID 132 (R): CB 28.352 28.352 30.007 -1.655 RESID 132 (R): H 7.443 7.443 7.776 -0.333 RESID 133 (W): N 122.221 122.221 118.556 3.665 RESID 133 (W): C 178.412 178.412 178.950 -0.538 RESID 133 (W): CA 57.964 57.964 58.853 -0.889 RESID 133 (W): CB 28.473 28.473 28.602 -0.129 RESID 133 (W): H 7.838 7.838 7.544 0.294 RESID 134 (I): N 119.651 119.651 120.015 -0.364 RESID 134 (I): C 178.206 178.206 178.280 -0.074 RESID 134 (I): CA 64.967 64.967 65.797 -0.830 RESID 134 (I): CB 36.899 36.899 37.471 -0.572 RESID 134 (I): H 8.356 8.356 7.917 0.439 RESID 135 (I): N 121.563 121.563 120.026 1.537 RESID 135 (I): C 178.458 178.458 178.097 0.361 RESID 135 (I): CA 65.746 65.746 65.381 0.365 RESID 135 (I): CB 36.587 36.587 37.697 -1.110 RESID 135 (I): H 8.721 8.721 8.131 0.590 RESID 136 (L): N 122.910 122.910 120.924 1.986 RESID 136 (L): C 180.667 180.667 178.849 1.818 RESID 136 (L): CA 58.362 58.362 58.053 0.309 RESID 136 (L): CB 40.278 40.278 41.381 -1.103 RESID 136 (L): H 8.195 8.195 8.225 -0.030 RESID 137 (G): N 108.300 108.300 106.777 1.523 RESID 137 (G): C 175.559 175.559 176.162 -0.603 RESID 137 (G): CA 47.114 47.114 47.176 -0.062 RESID 137 (G): H 8.104 8.104 8.004 0.100 RESID 138 (L): N 123.101 123.101 122.339 0.762 RESID 138 (L): C 178.850 178.850 178.615 0.235 RESID 138 (L): CA 57.568 57.568 57.840 -0.272 RESID 138 (L): CB 40.986 40.986 41.517 -0.531 RESID 138 (L): H 9.333 9.333 8.282 1.051 RESID 139 (N): N 117.852 117.852 117.585 0.267 RESID 139 (N): C 177.742 177.742 177.394 0.348 RESID 139 (N): CA 56.533 56.533 56.804 -0.271 RESID 139 (N): CB 38.540 38.540 38.538 0.001 RESID 139 (N): H 8.600 8.600 8.359 0.241 RESID 140 (K): N 119.693 119.693 120.606 -0.913 RESID 140 (K): C 178.941 178.941 179.115 -0.174 RESID 140 (K): CA 59.532 59.532 59.345 0.187 RESID 140 (K): CB 31.590 31.590 32.383 -0.793 RESID 140 (K): H 7.498 7.498 7.562 -0.064 RESID 141 (I): N 120.496 120.496 119.603 0.893 RESID 141 (I): C 178.242 178.242 178.359 -0.117 RESID 141 (I): CA 64.715 64.715 65.273 -0.558 RESID 141 (I): CB 37.361 37.361 38.270 -0.909 RESID 141 (I): H 7.830 7.830 7.956 -0.126 RESID 142 (V): N 118.907 118.907 118.810 0.097 RESID 142 (V): C 178.837 178.837 177.745 1.092 RESID 142 (V): CA 65.073 65.073 65.787 -0.714 RESID 142 (V): CB 30.815 30.815 31.657 -0.842 RESID 142 (V): H 8.405 8.405 8.179 0.226 RESID 143 (R): N 118.053 118.053 118.704 -0.651 RESID 143 (R): C 177.905 177.905 178.132 -0.227 RESID 143 (R): CA 57.985 57.985 57.970 0.015 RESID 143 (R): CB 29.022 29.022 29.908 -0.886 RESID 143 (R): H 7.497 7.497 8.163 -0.666 RESID 144 (M): N 117.938 117.938 118.746 -0.808 RESID 144 (M): C 177.038 177.038 176.514 0.524 RESID 144 (M): CA 57.002 57.002 57.806 -0.804 RESID 144 (M): CB 31.937 31.937 33.363 -1.426 RESID 144 (M): H 7.794 7.794 7.818 -0.024 RESID 145 (Y): N 117.996 117.996 120.891 -2.895 RESID 145 (Y): C 175.823 175.823 174.893 0.930 RESID 145 (Y): CA 58.392 58.392 59.945 -1.553 RESID 145 (Y): CB 38.055 38.055 36.388 1.667 RESID 145 (Y): H 7.957 7.957 7.912 0.045 RESID 146 (S): N 117.703 117.703 118.483 -0.780 RESID 146 (S): CA 55.843 55.843 56.468 -0.625 RESID 146 (S): CB 62.819 62.819 63.786 -0.967 RESID 146 (S): H 7.816 7.816 8.074 -0.258 RESID 147 (P): C 177.307 177.307 175.657 1.650 RESID 147 (P): CA 62.982 62.982 63.016 -0.034 RESID 147 (P): CB 31.105 31.105 32.271 -1.166 RESID 148 (T): N 114.189 114.189 116.015 -1.826 RESID 148 (T): C 174.384 174.384 173.097 1.287 RESID 148 (T): CA 61.754 61.754 61.994 -0.240 RESID 148 (T): CB 69.126 69.126 70.865 -1.739 RESID 148 (T): H 8.243 8.243 8.261 -0.018 RESID 149 (S): N 118.039 118.039 118.709 -0.670 RESID 149 (S): C 176.049 176.049 174.564 1.485 RESID 149 (S): CA 57.084 57.084 58.255 -1.171 RESID 149 (S): CB 63.773 63.773 63.275 0.498 RESID 149 (S): H 8.209 8.209 8.297 -0.088 RESID 150 (I): N 123.218 123.218 125.565 -2.347 RESID 150 (I): C 175.838 175.838 176.167 -0.329 RESID 150 (I): CA 61.409 61.409 62.342 -0.933 RESID 150 (I): CB 37.304 37.304 36.246 1.058 RESID 150 (I): H 8.462 8.462 8.469 -0.007 RESID 151 (L): N 120.025 120.025 122.014 -1.989 RESID 151 (L): C 177.716 177.716 177.946 -0.230 RESID 151 (L): CA 56.064 56.064 56.917 -0.853 RESID 151 (L): CB 40.557 40.557 42.027 -1.470 RESID 151 (L): H 7.571 7.571 8.242 -0.671 RESID 152 (D): N 116.908 116.908 115.993 0.915 RESID 152 (D): C 175.895 175.895 176.287 -0.392 RESID 152 (D): CA 53.746 53.746 53.253 0.493 RESID 152 (D): CB 41.286 41.286 40.590 0.696 RESID 152 (D): H 7.630 7.630 8.238 -0.608 RESID 153 (I): N 122.319 122.319 123.175 -0.856 RESID 153 (I): C 173.853 173.853 175.325 -1.472 RESID 153 (I): CA 59.638 59.638 60.894 -1.256 RESID 153 (I): CB 34.747 34.747 35.948 -1.201 RESID 153 (I): H 7.403 7.403 7.327 0.076 RESID 154 (R): N 124.387 124.387 126.512 -2.125 RESID 154 (R): C 175.827 175.827 175.221 0.606 RESID 154 (R): CA 53.765 53.765 54.076 -0.311 RESID 154 (R): CB 31.680 31.680 32.746 -1.066 RESID 154 (R): H 8.139 8.139 7.911 0.228 RESID 155 (Q): N 127.249 127.249 124.551 2.698 RESID 155 (Q): C 177.138 177.138 175.468 1.670 RESID 155 (Q): CA 55.402 55.402 55.773 -0.371 RESID 155 (Q): CB 26.369 26.369 29.177 -2.808 RESID 155 (Q): H 7.672 7.672 7.643 0.029 RESID 156 (G): N 116.938 116.938 112.782 4.156 RESID 156 (G): C 173.487 173.487 175.041 -1.554 RESID 156 (G): CA 44.636 44.636 43.050 1.587 RESID 156 (G): H 9.758 9.758 8.491 1.267 RESID 157 (P): C 177.032 177.032 177.168 -0.136 RESID 157 (P): CA 65.230 65.230 64.651 0.579 RESID 157 (P): CB 29.734 29.734 32.029 -2.295 RESID 158 (K): N 115.461 115.461 115.438 0.023 RESID 158 (K): C 175.647 175.647 175.721 -0.074 RESID 158 (K): CA 53.583 53.583 55.072 -1.489 RESID 158 (K): CB 31.253 31.253 32.766 -1.513 RESID 158 (K): H 8.450 8.450 7.968 0.482 RESID 159 (E): N 126.095 126.095 122.115 3.980 RESID 159 (E): C 174.613 174.613 174.902 -0.289 RESID 159 (E): CA 53.043 53.043 53.580 -0.537 RESID 159 (E): CB 30.960 30.960 30.256 0.704 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 177.064 0.501 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.804 3.483 RESID 161 (F): C 176.802 176.802 176.909 -0.107 RESID 161 (F): CA 62.535 62.535 62.373 0.161 RESID 161 (F): CB 38.448 38.448 39.728 -1.280 RESID 161 (F): H 9.394 9.394 9.159 0.235 RESID 162 (R): N 116.012 116.012 117.081 -1.069 RESID 162 (R): C 177.306 177.306 177.260 0.046 RESID 162 (R): CA 59.309 59.309 59.097 0.211 RESID 162 (R): CB 28.973 28.973 29.023 -0.050 RESID 162 (R): H 8.971 8.971 8.468 0.503 RESID 163 (D): N 119.311 119.311 120.874 -1.563 RESID 163 (D): C 178.200 178.200 178.052 0.148 RESID 163 (D): CA 56.674 56.674 56.870 -0.196 RESID 163 (D): CB 39.404 39.404 40.646 -1.242 RESID 163 (D): H 6.904 6.904 7.758 -0.854 RESID 164 (Y): N 124.751 124.751 122.166 2.585 RESID 164 (Y): C 175.827 175.827 176.932 -1.105 RESID 164 (Y): CA 59.022 59.022 61.522 -2.500 RESID 164 (Y): CB 37.334 37.334 38.131 -0.797 RESID 164 (Y): H 7.530 7.530 7.598 -0.068 RESID 165 (V): N 120.451 120.451 119.002 1.449 RESID 165 (V): C 177.809 177.809 178.029 -0.220 RESID 165 (V): CA 65.890 65.890 66.954 -1.063 RESID 165 (V): CB 30.516 30.516 30.839 -0.323 RESID 165 (V): H 8.199 8.199 8.021 0.178 RESID 166 (D): N 117.911 117.911 119.361 -1.450 RESID 166 (D): C 178.810 178.810 178.794 0.016 RESID 166 (D): CA 57.211 57.211 57.477 -0.266 RESID 166 (D): CB 40.419 40.419 40.252 0.167 RESID 166 (D): H 7.436 7.436 7.805 -0.369 RESID 167 (R): N 119.417 119.417 120.121 -0.704 RESID 167 (R): C 178.956 178.956 178.373 0.583 RESID 167 (R): CA 59.500 59.500 59.534 -0.034 RESID 167 (R): CB 29.748 29.748 30.207 -0.459 RESID 167 (R): H 7.846 7.846 7.931 -0.085 RESID 168 (F): N 124.802 124.802 120.417 4.385 RESID 168 (F): C 177.173 177.173 177.090 0.083 RESID 168 (F): CA 61.738 61.738 61.941 -0.203 RESID 168 (F): CB 38.397 38.397 38.779 -0.382 RESID 168 (F): H 8.937 8.937 8.536 0.401 RESID 169 (Y): N 116.773 116.773 120.035 -3.262 RESID 169 (Y): C 178.933 178.933 177.377 1.556 RESID 169 (Y): CA 62.795 62.795 62.038 0.756 RESID 169 (Y): CB 36.463 36.463 38.379 -1.916 RESID 169 (Y): H 8.588 8.588 8.854 -0.266 RESID 170 (K): N 121.137 121.137 119.593 1.544 RESID 170 (K): C 179.460 179.460 179.043 0.417 RESID 170 (K): CA 59.469 59.469 59.430 0.039 RESID 170 (K): CB 31.416 31.416 31.954 -0.538 RESID 170 (K): H 8.188 8.188 8.360 -0.172 RESID 171 (T): N 117.164 117.164 117.435 -0.271 RESID 171 (T): C 175.757 175.757 176.347 -0.590 RESID 171 (T): CA 65.985 65.985 66.302 -0.317 RESID 171 (T): CB 67.866 67.866 68.834 -0.968 RESID 171 (T): H 7.593 7.593 7.808 -0.215 RESID 172 (L): N 122.652 122.652 121.322 1.330 RESID 172 (L): C 178.272 178.272 178.621 -0.349 RESID 172 (L): CA 57.093 57.093 57.518 -0.425 RESID 172 (L): CB 41.061 41.061 41.562 -0.501 RESID 172 (L): H 7.822 7.822 7.912 -0.090 RESID 173 (R): N 116.836 116.836 119.948 -3.112 RESID 173 (R): C 177.861 177.861 177.688 0.173 RESID 173 (R): CA 57.454 57.454 57.998 -0.544 RESID 173 (R): CB 28.836 28.836 29.344 -0.508 RESID 173 (R): H 7.868 7.868 7.972 -0.104 RESID 174 (A): N 122.072 122.072 119.857 2.215 RESID 174 (A): C 178.754 178.754 177.631 1.123 RESID 174 (A): CA 53.140 53.140 52.197 0.944 RESID 174 (A): CB 17.696 17.696 18.835 -1.139 RESID 174 (A): H 7.502 7.502 7.331 0.171 RESID 175 (E): N 118.608 118.608 118.937 -0.329 RESID 175 (E): CA 56.862 56.862 55.865 0.997 RESID 175 (E): CB 29.061 29.061 30.450 -1.389 RESID 175 (E): H 7.891 7.891 7.409 0.482 RESID 176 (Q): C 176.010 176.010 174.564 1.446 RESID 176 (Q): CA 55.871 55.871 55.265 0.606 RESID 176 (Q): CB 27.612 27.612 27.682 -0.070 RESID 177 (A): N 123.211 123.211 127.085 -3.874 RESID 177 (A): C 177.935 177.935 175.635 2.300 RESID 177 (A): CA 52.492 52.492 51.257 1.235 RESID 177 (A): CB 18.267 18.267 20.572 -2.305 RESID 177 (A): H 7.910 7.910 8.088 -0.178 RESID 178 (S): N 114.405 114.405 114.656 -0.251 RESID 178 (S): C 174.829 174.829 176.431 -1.602 RESID 178 (S): CA 57.818 57.818 58.357 -0.539 RESID 178 (S): CB 63.324 63.324 64.484 -1.160 RESID 178 (S): H 8.050 8.050 8.201 -0.151 RESID 179 (Q): N 121.601 121.601 123.566 -1.965 RESID 179 (Q): CA 56.477 56.477 58.640 -2.163 RESID 179 (Q): CB 28.612 28.612 28.679 -0.067 RESID 179 (Q): H 8.387 8.387 8.896 -0.509 RESID 182 (K): C 177.038 177.038 178.888 -1.850 RESID 183 (N): N 119.440 119.440 118.515 0.925 RESID 183 (N): C 175.535 175.535 177.142 -1.607 RESID 183 (N): CA 53.510 53.510 56.078 -2.568 RESID 183 (N): CB 38.063 38.063 38.235 -0.172 RESID 183 (N): H 8.361 8.361 8.298 0.063 RESID 184 (A): N 123.874 123.874 121.891 1.983 RESID 184 (A): C 178.395 178.395 179.597 -1.202 RESID 184 (A): CA 53.252 53.252 54.998 -1.746 RESID 184 (A): CB 18.013 18.013 18.125 -0.112 RESID 184 (A): H 8.113 8.113 7.717 0.396 RESID 185 (A): N 122.374 122.374 121.194 1.180 RESID 185 (A): C 179.011 179.011 179.733 -0.722 RESID 185 (A): CA 52.991 52.991 55.475 -2.484 RESID 185 (A): CB 17.509 17.509 18.354 -0.845 RESID 185 (A): H 8.228 8.228 7.914 0.314 RESID 186 (T): N 114.868 114.868 113.540 1.328 RESID 186 (T): C 175.524 175.524 176.392 -0.868 RESID 186 (T): CA 64.805 64.805 66.863 -2.058 RESID 186 (T): CB 68.599 68.599 69.122 -0.523 RESID 186 (T): H 8.065 8.065 7.953 0.112 RESID 187 (E): N 120.429 120.429 118.593 1.836 RESID 187 (E): C 177.966 177.966 177.451 0.515 RESID 187 (E): CA 59.121 59.121 58.706 0.415 RESID 187 (E): CB 28.388 28.388 30.244 -1.856 RESID 187 (E): H 8.501 8.501 8.028 0.473 RESID 188 (T): N 113.138 113.138 113.609 -0.471 RESID 188 (T): C 176.432 176.432 175.668 0.764 RESID 188 (T): CA 64.518 64.518 63.516 1.002 RESID 188 (T): CB 68.412 68.412 70.024 -1.612 RESID 188 (T): H 7.655 7.655 8.172 -0.517 RESID 189 (L): N 123.675 123.675 125.104 -1.429 RESID 189 (L): C 177.464 177.464 178.153 -0.689 RESID 189 (L): CA 57.020 57.020 57.563 -0.543 RESID 189 (L): CB 41.061 41.061 41.242 -0.181 RESID 189 (L): H 7.774 7.774 7.921 -0.147 RESID 190 (L): N 119.986 119.986 119.943 0.043 RESID 190 (L): C 180.380 180.380 177.762 2.618 RESID 190 (L): CA 57.020 57.020 57.504 -0.484 RESID 190 (L): CB 40.622 40.622 41.106 -0.484 RESID 190 (L): H 7.555 7.555 7.663 -0.108 RESID 191 (V): N 117.204 117.204 114.979 2.225 RESID 191 (V): C 177.419 177.419 178.993 -1.574 RESID 191 (V): CA 65.633 65.633 65.542 0.091 RESID 191 (V): CB 30.956 30.956 31.470 -0.514 RESID 191 (V): H 7.362 7.362 7.466 -0.104 RESID 192 (Q): N 117.410 117.410 120.144 -2.734 RESID 192 (Q): C 177.688 177.688 177.246 0.442 RESID 192 (Q): CA 58.390 58.390 58.602 -0.212 RESID 192 (Q): CB 27.993 27.993 28.695 -0.702 RESID 192 (Q): H 7.833 7.833 8.480 -0.647 RESID 193 (N): N 115.828 115.828 115.467 0.361 RESID 193 (N): C 174.885 174.885 174.019 0.866 RESID 193 (N): CA 52.412 52.412 53.189 -0.777 RESID 193 (N): CB 37.762 37.762 39.890 -2.128 RESID 193 (N): H 7.754 7.754 8.309 -0.555 RESID 194 (A): N 124.973 124.973 122.665 2.308 RESID 194 (A): C 175.707 175.707 177.010 -1.303 RESID 194 (A): CA 51.299 51.299 51.992 -0.693 RESID 194 (A): CB 17.899 17.899 19.625 -1.726 RESID 194 (A): H 7.223 7.223 7.509 -0.286 RESID 195 (N): N 119.681 119.681 119.612 0.069 RESID 195 (N): C 172.979 172.979 175.299 -2.320 RESID 195 (N): CA 50.977 50.977 51.880 -0.903 RESID 195 (N): CB 34.826 34.826 37.168 -2.342 RESID 195 (N): H 8.998 8.998 8.289 0.709 RESID 196 (P): C 178.957 178.957 178.272 0.685 RESID 196 (P): CA 66.313 66.313 66.382 -0.069 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.972 115.972 116.593 -0.621 RESID 197 (D): C 179.114 179.114 178.190 0.924 RESID 197 (D): CA 56.882 56.882 56.417 0.465 RESID 197 (D): CB 40.323 40.323 40.739 -0.416 RESID 197 (D): H 7.626 7.626 8.498 -0.872 RESID 198 (C): N 116.920 116.920 119.650 -2.730 RESID 198 (C): C 176.548 176.548 176.299 0.249 RESID 198 (C): CA 63.112 63.112 60.970 2.142 RESID 198 (C): CB 27.065 27.065 27.558 -0.493 RESID 198 (C): H 8.484 8.484 9.027 -0.543 RESID 199 (K): N 122.047 122.047 120.957 1.090 RESID 199 (K): C 178.115 178.115 178.644 -0.529 RESID 199 (K): CA 60.964 60.964 60.189 0.775 RESID 199 (K): CB 31.374 31.374 32.229 -0.855 RESID 199 (K): H 9.403 9.403 8.508 0.895 RESID 200 (T): N 113.368 113.368 114.973 -1.605 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 66.492 -0.273 RESID 200 (T): CB 68.305 68.305 68.619 -0.314 RESID 200 (T): H 7.513 7.513 7.566 -0.053 RESID 201 (I): N 122.754 122.754 120.831 1.923 RESID 201 (I): C 178.422 178.422 178.254 0.168 RESID 201 (I): CA 63.967 63.967 64.153 -0.186 RESID 201 (I): CB 37.242 37.242 37.848 -0.606 RESID 201 (I): H 6.717 6.717 7.102 -0.385 RESID 202 (L): N 119.172 119.172 120.375 -1.203 RESID 202 (L): C 180.658 180.658 179.055 1.603 RESID 202 (L): CA 57.088 57.088 57.704 -0.616 RESID 202 (L): CB 40.987 40.987 41.440 -0.453 RESID 202 (L): H 8.393 8.393 8.480 -0.087 RESID 203 (K): N 119.364 119.364 119.341 0.023 RESID 203 (K): C 178.347 178.347 176.961 1.386 RESID 203 (K): CA 58.297 58.297 57.325 0.972 RESID 203 (K): CB 30.704 30.704 32.159 -1.455 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 120.985 -0.476 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.929 52.929 51.731 1.198 RESID 204 (A): CB 17.493 17.493 19.227 -1.734 RESID 204 (A): H 7.076 7.076 7.411 -0.335 RESID 205 (L): N 118.566 118.566 120.001 -1.435 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.060 1.830 RESID 205 (L): CB 41.396 41.396 42.735 -1.339 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.489 -2.512 RESID 206 (G): C 171.732 171.732 174.995 -3.263 RESID 206 (G): CA 43.912 43.912 44.136 -0.224 RESID 206 (G): H 7.392 7.392 8.453 -1.061 RESID 207 (P): C 178.103 178.103 177.607 0.496 RESID 207 (P): CA 63.017 63.017 63.942 -0.925 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.782 3.208 RESID 208 (G): C 174.548 174.548 173.958 0.590 RESID 208 (G): CA 44.911 44.911 44.156 0.755 RESID 208 (G): H 8.660 8.660 8.085 0.575 RESID 209 (A): N 123.671 123.671 124.750 -1.079 RESID 209 (A): C 177.737 177.737 178.091 -0.354 RESID 209 (A): CA 52.003 52.003 52.450 -0.447 RESID 209 (A): CB 18.649 18.649 19.320 -0.671 RESID 209 (A): H 7.060 7.060 7.684 -0.624 RESID 210 (T): N 113.573 113.573 115.424 -1.851 RESID 210 (T): C 175.876 175.876 176.294 -0.418 RESID 210 (T): CA 59.969 59.969 60.550 -0.581 RESID 210 (T): CB 70.921 70.921 70.621 0.300 RESID 210 (T): H 8.509 8.509 8.103 0.406 RESID 211 (L): N 122.818 122.818 123.856 -1.038 RESID 211 (L): C 179.156 179.156 179.169 -0.013 RESID 211 (L): CA 57.717 57.717 58.582 -0.865 RESID 211 (L): CB 40.094 40.094 41.557 -1.463 RESID 211 (L): H 8.808 8.808 8.726 0.082 RESID 212 (E): N 117.954 117.954 119.195 -1.241 RESID 212 (E): C 179.562 179.562 178.707 0.855 RESID 212 (E): CA 59.912 59.912 59.736 0.176 RESID 212 (E): CB 28.175 28.175 29.205 -1.030 RESID 212 (E): H 8.486 8.486 8.710 -0.224 RESID 213 (E): N 120.923 120.923 120.067 0.856 RESID 213 (E): C 180.145 180.145 178.836 1.309 RESID 213 (E): CA 59.008 59.008 59.239 -0.231 RESID 213 (E): CB 28.702 28.702 29.496 -0.794 RESID 213 (E): H 7.686 7.686 7.553 0.133 RESID 214 (M): N 120.367 120.367 119.021 1.346 RESID 214 (M): C 177.479 177.479 178.497 -1.018 RESID 214 (M): CA 59.799 59.799 59.681 0.118 RESID 214 (M): CB 32.189 32.189 32.657 -0.468 RESID 214 (M): H 8.438 8.438 8.424 0.014 RESID 215 (M): N 117.265 117.265 119.320 -2.055 RESID 215 (M): C 179.727 179.727 178.160 1.567 RESID 215 (M): CA 58.940 58.940 58.560 0.380 RESID 215 (M): CB 31.807 31.807 32.097 -0.290 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 114.864 2.201 RESID 216 (T): C 176.723 176.723 177.263 -0.540 RESID 216 (T): CA 66.075 66.075 66.554 -0.479 RESID 216 (T): CB 68.120 68.120 68.612 -0.492 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.715 -1.431 RESID 217 (A): C 179.598 179.598 178.626 0.972 RESID 217 (A): CA 54.428 54.428 54.447 -0.019 RESID 217 (A): CB 18.026 18.026 18.577 -0.551 RESID 217 (A): H 7.900 7.900 8.230 -0.330 RESID 218 (C): N 111.318 111.318 116.283 -4.965 RESID 218 (C): C 175.569 175.569 173.910 1.659 RESID 218 (C): CA 59.945 59.945 58.452 1.493 RESID 218 (C): CB 27.627 27.627 28.089 -0.462 RESID 218 (C): H 7.318 7.318 7.690 -0.372 RESID 219 (Q): N 122.549 122.549 121.462 1.087 RESID 219 (Q): C 176.515 176.515 176.326 0.189 RESID 219 (Q): CA 57.863 57.863 57.274 0.589 RESID 219 (Q): CB 27.685 27.685 28.929 -1.244 RESID 219 (Q): H 7.437 7.437 7.389 0.048 RESID 220 (G): N 110.115 110.115 113.272 -3.157 RESID 220 (G): C 174.546 174.546 173.810 0.736 RESID 220 (G): CA 44.931 44.931 45.408 -0.477 RESID 220 (G): H 8.555 8.555 8.647 -0.092 N HA C CA CB H RESID 3 (V): -0.993 ----- 0.163 -1.256 -2.529 -0.155 RESID 4 (Q): -1.493 ----- 1.276 -0.172 -0.731 -0.256 RESID 5 (N): 1.801 ----- -0.311 -2.885 -1.419 0.071 RESID 6 (L): -4.805 ----- 0.746 -0.251 -1.632 -0.563 RESID 7 (Q): -1.149 ----- 0.278 0.142 -1.091 -0.738 RESID 8 (G): 2.044 ----- 0.185 -0.036 ----- 0.482 RESID 9 (Q): 1.122 ----- -0.344 -1.383 -0.525 -0.155 RESID 10 (M): -1.430 ----- -0.678 0.014 -0.583 -0.192 RESID 11 (V): 0.169 ----- -0.054 0.194 -0.416 0.129 RESID 12 (H): 2.465 ----- ----- 2.747 1.322 1.078 RESID 13 (Q): 2.054 ----- -0.903 -0.731 0.874 -0.297 RESID 14 (A): -1.863 ----- 0.165 -0.576 -1.534 -0.109 RESID 15 (I): 0.335 ----- -2.092 -0.003 -0.335 -0.207 RESID 16 (S): 1.874 ----- -0.235 -0.819 -1.184 -0.041 RESID 17 (P): ----- ----- 0.744 -0.329 -0.626 ----- RESID 18 (R): -0.803 ----- 1.410 -1.009 -1.169 0.217 RESID 19 (T): 2.127 ----- -0.930 -0.934 -0.643 0.270 RESID 20 (L): -0.324 ----- -0.252 -0.410 -1.061 -0.604 RESID 21 (N): -1.013 ----- 0.146 -0.471 -0.687 0.215 RESID 22 (A): -0.809 ----- ----- -0.731 -0.713 -0.261 RESID 23 (W): ----- ----- -2.199 -2.047 -0.520 ----- RESID 24 (V): -1.085 ----- 0.789 0.379 -0.837 0.037 RESID 25 (K): -2.930 ----- 0.143 -1.373 -1.515 0.189 RESID 26 (V): ----- ----- -0.524 -1.051 ----- ----- RESID 27 (V): 1.791 ----- 1.248 -0.702 -0.793 -0.119 RESID 28 (E): 1.038 ----- -0.706 -0.652 -0.495 0.660 RESID 29 (E): -2.590 ----- -0.480 0.128 -0.320 -0.024 RESID 30 (K): -4.283 ----- 1.051 1.004 1.457 -0.024 RESID 31 (A): 0.295 ----- -2.691 -1.816 -1.871 0.495 RESID 32 (F): -3.435 ----- 0.188 1.702 -1.282 -0.920 RESID 33 (S): -3.962 ----- -0.850 -1.495 -0.523 -0.482 RESID 34 (P): ----- ----- 0.099 0.440 -0.968 ----- RESID 35 (E): -1.267 ----- -1.372 -0.642 -0.194 -0.340 RESID 36 (V): -2.585 ----- -0.811 -1.546 -1.042 0.226 RESID 37 (I): -0.876 ----- 0.403 0.171 -1.518 -0.097 RESID 38 (P): ----- ----- 1.147 -0.972 -1.947 ----- RESID 39 (M): -0.177 ----- -1.010 0.270 -0.559 -0.511 RESID 40 (F): -0.183 ----- 1.515 -0.477 -1.331 -0.249 RESID 41 (S): -1.361 ----- -0.782 0.563 ----- 0.201 RESID 42 (A): -2.816 ----- 0.059 -0.292 -1.146 0.135 RESID 44 (S): -0.995 ----- 0.614 -0.206 0.216 -0.499 RESID 45 (E): 2.680 ----- 0.845 0.414 -0.786 -0.234 RESID 46 (G): 4.998 ----- 0.393 0.230 ----- 0.605 RESID 47 (A): -4.284 ----- 1.204 0.726 -0.043 -0.030 RESID 48 (T): -6.089 ----- 0.025 0.054 0.188 0.752 RESID 49 (P): ----- ----- -1.642 0.581 -1.911 ----- RESID 50 (Q): -0.853 ----- 1.105 0.519 -0.267 0.089 RESID 51 (D): 0.493 ----- -0.782 0.028 0.123 0.318 RESID 52 (L): 0.463 ----- -0.034 -0.402 -2.296 -0.274 RESID 53 (N): 0.916 ----- 0.602 -0.109 -1.634 0.219 RESID 54 (T): 2.051 ----- 0.326 -0.037 -0.963 0.358 RESID 55 (M): -0.069 ----- 0.754 1.397 -0.008 -0.044 RESID 56 (L): 0.523 ----- -0.493 -0.625 -1.288 0.524 RESID 57 (N): -2.107 ----- -1.070 -1.242 -0.491 -0.300 RESID 58 (T): -3.780 ----- -0.752 -1.901 -0.155 -0.265 RESID 59 (V): 5.640 ----- -0.767 2.281 -1.101 -0.128 RESID 60 (G): 2.714 ----- -0.816 -2.303 ----- 0.718 RESID 61 (G): 0.635 ----- -1.425 -0.847 ----- -0.065 RESID 62 (H): -3.488 ----- ----- 0.547 0.085 0.580 RESID 63 (Q): -5.634 ----- 1.495 1.095 -0.904 -0.077 RESID 64 (A): -1.020 ----- 1.353 -0.591 -1.491 -1.055 RESID 65 (A): -0.024 ----- 0.097 -0.440 -1.088 -0.195 RESID 66 (M): -2.564 ----- 1.076 -2.143 -2.366 -0.191 RESID 67 (Q): 2.159 ----- -0.292 -0.438 -1.460 -0.066 RESID 68 (M): 0.717 ----- 0.640 -1.069 -0.899 -0.184 RESID 69 (L): 3.359 ----- -0.357 0.533 -0.545 -0.133 RESID 70 (K): -0.786 ----- 0.283 -0.729 -1.503 -0.055 RESID 71 (E): 0.924 ----- 0.204 -0.287 -1.189 0.194 RESID 72 (T): 0.623 ----- -0.420 -0.405 -0.630 0.086 RESID 73 (I): 0.093 ----- -0.866 -0.374 -0.850 -0.327 RESID 74 (N): -0.779 ----- 0.914 -0.523 -0.771 -0.444 RESID 75 (E): 1.315 ----- 0.750 -0.293 -1.019 0.000 RESID 76 (E): 1.638 ----- 0.837 -0.732 -2.324 -0.039 RESID 77 (A): 2.864 ----- -0.293 -0.542 -1.463 0.272 RESID 78 (A): -1.059 ----- 2.081 -0.503 -1.496 -0.237 RESID 79 (E): 1.740 ----- 0.145 -0.747 -1.693 0.096 RESID 80 (W): -0.743 ----- 1.598 0.431 -0.848 -0.348 RESID 81 (D): 2.066 ----- -0.124 -0.090 -0.969 0.005 RESID 82 (R): 2.223 ----- -0.285 0.147 -0.614 0.387 RESID 83 (L): -1.148 ----- -0.824 -2.022 -0.789 -0.298 RESID 84 (H): 2.018 ----- ----- 0.174 -3.302 -0.252 RESID 85 (P): ----- ----- 0.347 -0.047 -1.421 ----- RESID 86 (V): -2.168 ----- 0.145 -1.779 -0.434 -0.116 RESID 87 (H): 1.115 ----- ----- 0.006 -2.308 0.062 RESID 88 (A): -1.290 ----- -0.637 -0.537 -0.205 -0.160 RESID 89 (G): 1.540 ----- -1.492 -0.085 ----- 0.847 RESID 90 (P): ----- ----- 0.850 -0.128 -1.243 ----- RESID 91 (I): 0.739 ----- -0.531 0.781 0.025 0.097 RESID 92 (A): 0.149 ----- -1.795 -1.057 -1.507 -0.596 RESID 93 (P): ----- ----- 0.924 -1.020 -1.238 ----- RESID 94 (G): 8.041 ----- 0.514 0.003 ----- 0.382 RESID 95 (Q): 1.330 ----- 0.421 -0.370 -2.647 -0.093 RESID 96 (M): 1.086 ----- 0.838 -0.324 -1.219 0.035 RESID 97 (R): -2.911 ----- -0.881 -1.628 -1.917 0.053 RESID 98 (E): -2.039 ----- -0.551 -1.368 -0.928 -0.067 RESID 99 (P): ----- ----- 0.772 0.079 ----- ----- RESID 100 (R): 1.337 ----- 0.035 -2.771 -2.525 1.164 RESID 101 (G): 8.708 ----- 0.027 0.444 ----- 2.354 RESID 102 (S): -0.830 ----- 0.712 -1.483 -1.409 0.566 RESID 103 (D): 0.145 ----- 1.938 -0.688 0.187 -0.143 RESID 104 (I): 7.071 ----- -3.808 1.286 -1.721 -0.094 RESID 105 (A): -5.712 ----- -0.328 -1.546 -1.554 -0.656 RESID 106 (G): -4.319 ----- -1.764 -0.823 ----- -0.365 RESID 107 (T): -1.841 ----- 1.434 -1.359 -0.883 0.161 RESID 108 (T): -8.989 ----- 0.188 -1.818 -0.752 -0.476 RESID 109 (S): -3.197 ----- 0.984 -2.936 0.792 -0.724 RESID 110 (T): -0.900 ----- 0.261 -0.888 -0.220 0.632 RESID 111 (L): -0.765 ----- -0.489 -1.534 -1.404 -0.062 RESID 112 (Q): -0.563 ----- 1.003 -0.068 -0.862 -0.541 RESID 113 (E): 1.515 ----- -1.338 -0.515 -0.654 -0.040 RESID 114 (Q): -1.384 ----- -0.537 0.201 -1.974 -0.278 RESID 115 (I): -1.667 ----- 1.373 0.268 -0.481 -0.072 RESID 116 (G): 3.322 ----- 0.411 -0.082 ----- -0.016 RESID 117 (W): 0.642 ----- 0.334 3.322 -2.843 0.457 RESID 118 (M): -1.034 ----- 0.191 0.493 0.855 0.146 RESID 119 (T): -2.430 ----- -1.202 -0.792 -0.021 0.011 RESID 120 (H): 0.734 ----- ----- -0.287 -3.166 -0.556 RESID 121 (N): -0.955 ----- -0.992 -2.663 0.014 -0.340 RESID 123 (P): ----- ----- 1.525 0.426 -0.467 ----- RESID 124 (I): 0.865 ----- 1.520 1.521 -0.805 -0.442 RESID 125 (P): ----- ----- -0.280 0.255 -2.131 ----- RESID 126 (V): -2.067 ----- -0.519 -0.522 -0.720 0.874 RESID 127 (G): -2.356 ----- -0.805 -0.479 ----- -0.782 RESID 128 (E): -0.379 ----- 0.778 -1.160 -1.052 -0.078 RESID 129 (I): 1.430 ----- -1.148 -0.158 -0.522 0.063 RESID 130 (Y): -2.276 ----- 1.147 -4.668 -1.962 -0.473 RESID 131 (K): -2.660 ----- -0.873 0.250 -1.109 0.081 RESID 132 (R): -1.601 ----- 0.408 -0.156 -1.655 -0.333 RESID 133 (W): 3.665 ----- -0.538 -0.889 -0.129 0.294 RESID 134 (I): -0.364 ----- -0.074 -0.830 -0.572 0.439 RESID 135 (I): 1.537 ----- 0.361 0.365 -1.110 0.590 RESID 136 (L): 1.986 ----- 1.818 0.309 -1.103 -0.030 RESID 137 (G): 1.523 ----- -0.603 -0.062 ----- 0.100 RESID 138 (L): 0.762 ----- 0.235 -0.272 -0.531 1.051 RESID 139 (N): 0.267 ----- 0.348 -0.271 0.001 0.241 RESID 140 (K): -0.913 ----- -0.174 0.187 -0.793 -0.064 RESID 141 (I): 0.893 ----- -0.117 -0.558 -0.909 -0.126 RESID 142 (V): 0.097 ----- 1.092 -0.714 -0.842 0.226 RESID 143 (R): -0.651 ----- -0.227 0.015 -0.886 -0.666 RESID 144 (M): -0.808 ----- 0.524 -0.804 -1.426 -0.024 RESID 145 (Y): -2.895 ----- 0.930 -1.553 1.667 0.045 RESID 146 (S): -0.780 ----- ----- -0.625 -0.967 -0.258 RESID 147 (P): ----- ----- 1.650 -0.034 -1.166 ----- RESID 148 (T): -1.826 ----- 1.287 -0.240 -1.739 -0.018 RESID 149 (S): -0.670 ----- 1.485 -1.171 0.498 -0.088 RESID 150 (I): -2.347 ----- -0.329 -0.933 1.058 -0.007 RESID 151 (L): -1.989 ----- -0.230 -0.853 -1.470 -0.671 RESID 152 (D): 0.915 ----- -0.392 0.493 0.696 -0.608 RESID 153 (I): -0.856 ----- -1.472 -1.256 -1.201 0.076 RESID 154 (R): -2.125 ----- 0.606 -0.311 -1.066 0.228 RESID 155 (Q): 2.698 ----- 1.670 -0.371 -2.808 0.029 RESID 156 (G): 4.156 ----- -1.554 1.587 ----- 1.267 RESID 157 (P): ----- ----- -0.136 0.579 -2.295 ----- RESID 158 (K): 0.023 ----- -0.074 -1.489 -1.513 0.482 RESID 159 (E): 3.980 ----- -0.289 -0.537 0.704 -0.620 RESID 160 (P): ----- ----- 0.501 -0.181 -0.573 ----- RESID 161 (F): 3.483 ----- -0.107 0.161 -1.280 0.235 RESID 162 (R): -1.069 ----- 0.046 0.211 -0.050 0.503 RESID 163 (D): -1.563 ----- 0.148 -0.196 -1.242 -0.854 RESID 164 (Y): 2.585 ----- -1.105 -2.500 -0.797 -0.068 RESID 165 (V): 1.449 ----- -0.220 -1.063 -0.323 0.178 RESID 166 (D): -1.450 ----- 0.016 -0.266 0.167 -0.369 RESID 167 (R): -0.704 ----- 0.583 -0.034 -0.459 -0.085 RESID 168 (F): 4.385 ----- 0.083 -0.203 -0.382 0.401 RESID 169 (Y): -3.262 ----- 1.556 0.756 -1.916 -0.266 RESID 170 (K): 1.544 ----- 0.417 0.039 -0.538 -0.172 RESID 171 (T): -0.271 ----- -0.590 -0.317 -0.968 -0.215 RESID 172 (L): 1.330 ----- -0.349 -0.425 -0.501 -0.090 RESID 173 (R): -3.112 ----- 0.173 -0.544 -0.508 -0.104 RESID 174 (A): 2.215 ----- 1.123 0.944 -1.139 0.171 RESID 175 (E): -0.329 ----- ----- 0.997 -1.389 0.482 RESID 176 (Q): ----- ----- 1.446 0.606 -0.070 ----- RESID 177 (A): -3.874 ----- 2.300 1.235 -2.305 -0.178 RESID 178 (S): -0.251 ----- -1.602 -0.539 -1.160 -0.151 RESID 179 (Q): -1.965 ----- ----- -2.163 -0.067 -0.509 RESID 182 (K): ----- ----- -1.850 ----- ----- ----- RESID 183 (N): 0.925 ----- -1.607 -2.568 -0.172 0.063 RESID 184 (A): 1.983 ----- -1.202 -1.746 -0.112 0.396 RESID 185 (A): 1.180 ----- -0.722 -2.484 -0.845 0.314 RESID 186 (T): 1.328 ----- -0.868 -2.058 -0.523 0.112 RESID 187 (E): 1.836 ----- 0.515 0.415 -1.856 0.473 RESID 188 (T): -0.471 ----- 0.764 1.002 -1.612 -0.517 RESID 189 (L): -1.429 ----- -0.689 -0.543 -0.181 -0.147 RESID 190 (L): 0.043 ----- 2.618 -0.484 -0.484 -0.108 RESID 191 (V): 2.225 ----- -1.574 0.091 -0.514 -0.104 RESID 192 (Q): -2.734 ----- 0.442 -0.212 -0.702 -0.647 RESID 193 (N): 0.361 ----- 0.866 -0.777 -2.128 -0.555 RESID 194 (A): 2.308 ----- -1.303 -0.693 -1.726 -0.286 RESID 195 (N): 0.069 ----- -2.320 -0.903 -2.342 0.709 RESID 196 (P): ----- ----- 0.685 -0.069 -0.579 ----- RESID 197 (D): -0.621 ----- 0.924 0.465 -0.416 -0.872 RESID 198 (C): -2.730 ----- 0.249 2.142 -0.493 -0.543 RESID 199 (K): 1.090 ----- -0.529 0.775 -0.855 0.895 RESID 200 (T): -1.605 ----- -0.140 -0.273 -0.314 -0.053 RESID 201 (I): 1.923 ----- 0.168 -0.186 -0.606 -0.385 RESID 202 (L): -1.203 ----- 1.603 -0.616 -0.453 -0.087 RESID 203 (K): 0.023 ----- 1.386 0.972 -1.455 -0.048 RESID 204 (A): -0.476 ----- 1.223 1.198 -1.734 -0.335 RESID 205 (L): -1.435 ----- 0.659 1.830 -1.339 0.135 RESID 206 (G): -2.512 ----- -3.263 -0.224 ----- -1.061 RESID 207 (P): ----- ----- 0.496 -0.925 -1.162 ----- RESID 208 (G): 3.208 ----- 0.590 0.755 ----- 0.575 RESID 209 (A): -1.079 ----- -0.354 -0.447 -0.671 -0.624 RESID 210 (T): -1.851 ----- -0.418 -0.581 0.300 0.406 RESID 211 (L): -1.038 ----- -0.013 -0.865 -1.463 0.082 RESID 212 (E): -1.241 ----- 0.855 0.176 -1.030 -0.224 RESID 213 (E): 0.856 ----- 1.309 -0.231 -0.794 0.133 RESID 214 (M): 1.346 ----- -1.018 0.118 -0.468 0.014 RESID 215 (M): -2.055 ----- 1.567 0.380 -0.290 0.274 RESID 216 (T): 2.201 ----- -0.540 -0.479 -0.492 0.255 RESID 217 (A): -1.431 ----- 0.972 -0.019 -0.551 -0.330 RESID 218 (C): -4.965 ----- 1.659 1.493 -0.462 -0.372 RESID 219 (Q): 1.087 ----- 0.189 0.589 -1.244 0.048 RESID 220 (G): -3.157 ----- 0.736 -0.477 ----- -0.092 DATA CS_STAT_INFO N RMS: 2.435 ppm Count: 196 Average Difference: 0.153 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 206 Average Difference: -0.061 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 214 Average Difference: 0.342 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 196 Average Difference: 0.919 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 196 Average Difference: 0.015 +/- 0.446 ppm ############################################################################ For conformer 64: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.199 4.592 RESID 2 (I): C 175.063 175.063 174.701 0.362 RESID 2 (I): CA 60.065 60.065 59.830 0.235 RESID 2 (I): CB 36.867 36.867 41.161 -4.294 RESID 2 (I): H 8.831 8.831 8.044 0.787 RESID 3 (V): N 123.354 123.354 123.603 -0.249 RESID 3 (V): C 173.617 173.617 174.004 -0.387 RESID 3 (V): CA 58.823 58.823 60.668 -1.845 RESID 3 (V): CB 34.329 34.329 36.559 -2.230 RESID 3 (V): H 8.860 8.860 9.040 -0.180 RESID 4 (Q): N 122.481 122.481 121.545 0.936 RESID 4 (Q): C 176.888 176.888 175.463 1.425 RESID 4 (Q): CA 54.550 54.550 54.186 0.364 RESID 4 (Q): CB 29.830 29.830 30.159 -0.329 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.344 3.603 RESID 5 (N): C 177.119 177.119 177.095 0.024 RESID 5 (N): CA 50.735 50.735 53.424 -2.689 RESID 5 (N): CB 38.044 38.044 39.012 -0.968 RESID 5 (N): H 8.826 8.826 8.860 -0.034 RESID 6 (L): N 119.183 119.183 123.037 -3.854 RESID 6 (L): C 178.117 178.117 177.062 1.055 RESID 6 (L): CA 56.988 56.988 57.235 -0.247 RESID 6 (L): CB 40.486 40.486 42.026 -1.540 RESID 6 (L): H 8.105 8.105 8.567 -0.462 RESID 7 (Q): N 116.388 116.388 117.982 -1.594 RESID 7 (Q): C 176.227 176.227 176.195 0.032 RESID 7 (Q): CA 55.791 55.791 55.441 0.350 RESID 7 (Q): CB 27.704 27.704 28.697 -0.993 RESID 7 (Q): H 7.501 7.501 7.990 -0.489 RESID 8 (G): N 108.183 108.183 107.176 1.007 RESID 8 (G): C 174.173 174.173 174.068 0.105 RESID 8 (G): CA 45.064 45.064 45.073 -0.009 RESID 8 (G): H 8.026 8.026 7.592 0.434 RESID 9 (Q): N 120.487 120.487 119.454 1.033 RESID 9 (Q): C 175.131 175.131 175.613 -0.482 RESID 9 (Q): CA 53.886 53.886 54.969 -1.083 RESID 9 (Q): CB 28.735 28.735 29.230 -0.495 RESID 9 (Q): H 7.851 7.851 8.111 -0.260 RESID 10 (M): N 121.210 121.210 122.633 -1.423 RESID 10 (M): C 175.932 175.932 176.550 -0.618 RESID 10 (M): CA 53.785 53.785 54.013 -0.228 RESID 10 (M): CB 30.347 30.347 31.122 -0.775 RESID 10 (M): H 8.400 8.400 8.586 -0.186 RESID 11 (V): N 120.416 120.416 116.913 3.503 RESID 11 (V): C 174.205 174.205 174.248 -0.043 RESID 11 (V): CA 59.235 59.235 58.256 0.979 RESID 11 (V): CB 34.596 34.596 34.736 -0.140 RESID 11 (V): H 9.040 9.040 9.001 0.039 RESID 12 (H): N 121.909 121.909 119.118 2.791 RESID 12 (H): CA 56.870 56.870 54.154 2.716 RESID 12 (H): CB 31.668 31.668 30.265 1.403 RESID 12 (H): H 8.642 8.642 7.994 0.648 RESID 13 (Q): N 126.082 126.082 123.932 2.150 RESID 13 (Q): C 173.720 173.720 174.648 -0.928 RESID 13 (Q): CA 53.626 53.626 54.206 -0.580 RESID 13 (Q): CB 31.475 31.475 30.311 1.164 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.569 -1.788 RESID 14 (A): C 178.131 178.131 177.623 0.508 RESID 14 (A): CA 51.739 51.739 52.273 -0.534 RESID 14 (A): CB 18.009 18.009 19.651 -1.641 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.290 0.587 RESID 15 (I): C 174.650 174.650 175.542 -0.892 RESID 15 (I): CA 61.603 61.603 61.691 -0.088 RESID 15 (I): CB 37.613 37.613 38.893 -1.280 RESID 15 (I): H 8.202 8.202 8.503 -0.301 RESID 16 (S): N 123.697 123.697 124.768 -1.071 RESID 16 (S): C 174.298 174.298 174.046 0.252 RESID 16 (S): CA 55.836 55.836 56.936 -1.100 RESID 16 (S): CB 63.057 63.057 62.887 0.170 RESID 16 (S): H 8.384 8.384 8.551 -0.167 RESID 17 (P): C 178.827 178.827 178.229 0.598 RESID 17 (P): CA 64.869 64.869 65.317 -0.448 RESID 17 (P): CB 31.142 31.142 31.936 -0.793 RESID 18 (R): N 116.504 116.504 116.954 -0.450 RESID 18 (R): C 179.351 179.351 178.743 0.608 RESID 18 (R): CA 58.833 58.833 58.957 -0.124 RESID 18 (R): CB 28.926 28.926 29.028 -0.102 RESID 18 (R): H 7.897 7.897 8.672 -0.775 RESID 19 (T): N 119.908 119.908 118.326 1.582 RESID 19 (T): C 175.817 175.817 176.478 -0.661 RESID 19 (T): CA 65.762 65.762 66.885 -1.123 RESID 19 (T): CB 67.762 67.762 68.419 -0.657 RESID 19 (T): H 7.618 7.618 7.323 0.295 RESID 20 (L): N 121.346 121.346 123.156 -1.810 RESID 20 (L): C 178.591 178.591 178.356 0.235 RESID 20 (L): CA 57.830 57.830 58.319 -0.489 RESID 20 (L): CB 40.426 40.426 41.812 -1.386 RESID 20 (L): H 7.956 7.956 8.505 -0.549 RESID 21 (N): N 116.331 116.331 117.605 -1.274 RESID 21 (N): C 177.526 177.526 177.668 -0.142 RESID 21 (N): CA 55.679 55.679 55.998 -0.319 RESID 21 (N): CB 37.657 37.657 38.196 -0.539 RESID 21 (N): H 8.517 8.517 8.344 0.173 RESID 22 (A): N 122.526 122.526 123.421 -0.895 RESID 22 (A): CA 54.428 54.428 55.205 -0.776 RESID 22 (A): CB 17.409 17.409 18.135 -0.726 RESID 22 (A): H 7.702 7.702 7.953 -0.251 RESID 23 (W): C 175.906 175.906 177.991 -2.085 RESID 23 (W): CA 58.122 58.122 59.944 -1.822 RESID 23 (W): CB 29.341 29.341 30.002 -0.661 RESID 24 (V): N 118.480 118.480 119.942 -1.462 RESID 24 (V): C 178.306 178.306 177.532 0.774 RESID 24 (V): CA 66.097 66.097 64.710 1.387 RESID 24 (V): CB 30.675 30.675 31.286 -0.611 RESID 24 (V): H 8.221 8.221 8.173 0.048 RESID 25 (K): N 118.035 118.035 120.673 -2.638 RESID 25 (K): C 178.704 178.704 178.681 0.023 RESID 25 (K): CA 58.386 58.386 59.320 -0.934 RESID 25 (K): CB 30.792 30.792 32.354 -1.562 RESID 25 (K): H 7.698 7.698 7.567 0.131 RESID 26 (V): C 177.469 177.469 178.038 -0.569 RESID 26 (V): CA 65.601 65.601 66.711 -1.110 RESID 27 (V): N 120.533 120.533 119.146 1.387 RESID 27 (V): C 179.017 179.017 178.086 0.931 RESID 27 (V): CA 65.302 65.302 66.127 -0.825 RESID 27 (V): CB 29.846 29.846 30.716 -0.870 RESID 27 (V): H 7.246 7.246 7.411 -0.165 RESID 28 (E): N 119.999 119.999 118.514 1.485 RESID 28 (E): C 178.548 178.548 179.275 -0.727 RESID 28 (E): CA 58.829 58.829 59.291 -0.462 RESID 28 (E): CB 28.996 28.996 29.437 -0.441 RESID 28 (E): H 8.163 8.163 7.537 0.626 RESID 29 (E): N 116.358 116.358 118.735 -2.377 RESID 29 (E): C 178.425 178.425 178.532 -0.107 RESID 29 (E): CA 58.042 58.042 57.978 0.064 RESID 29 (E): CB 29.953 29.953 30.147 -0.194 RESID 29 (E): H 8.002 8.002 8.030 -0.028 RESID 30 (K): N 115.943 115.943 120.080 -4.137 RESID 30 (K): C 176.723 176.723 175.979 0.744 RESID 30 (K): CA 54.979 54.979 53.861 1.118 RESID 30 (K): CB 31.428 31.428 30.219 1.209 RESID 30 (K): H 8.310 8.310 8.272 0.038 RESID 31 (A): N 123.665 123.665 123.315 0.350 RESID 31 (A): C 174.015 174.015 176.622 -2.607 RESID 31 (A): CA 52.642 52.642 54.390 -1.748 RESID 31 (A): CB 16.588 16.588 18.418 -1.830 RESID 31 (A): H 7.781 7.781 7.247 0.534 RESID 32 (F): N 113.862 113.862 116.755 -2.893 RESID 32 (F): C 174.661 174.661 174.394 0.267 RESID 32 (F): CA 57.609 57.609 55.883 1.726 RESID 32 (F): CB 36.578 36.578 37.898 -1.320 RESID 32 (F): H 7.179 7.179 7.892 -0.713 RESID 33 (S): N 114.864 114.864 117.642 -2.778 RESID 33 (S): C 173.330 173.330 174.581 -1.251 RESID 33 (S): CA 56.575 56.575 56.258 0.317 RESID 33 (S): CB 62.710 62.710 64.140 -1.430 RESID 33 (S): H 7.105 7.105 7.497 -0.392 RESID 34 (P): C 178.587 178.587 178.022 0.565 RESID 34 (P): CA 65.758 65.758 65.153 0.606 RESID 34 (P): CB 30.853 30.853 31.699 -0.846 RESID 35 (E): N 116.240 116.240 117.699 -1.459 RESID 35 (E): C 177.344 177.344 178.650 -1.306 RESID 35 (E): CA 58.325 58.325 58.809 -0.484 RESID 35 (E): CB 28.896 28.896 29.017 -0.121 RESID 35 (E): H 8.506 8.506 7.811 0.695 RESID 36 (V): N 117.206 117.206 119.866 -2.660 RESID 36 (V): C 176.812 176.812 177.739 -0.927 RESID 36 (V): CA 64.643 64.643 66.094 -1.450 RESID 36 (V): CB 30.708 30.708 31.683 -0.975 RESID 36 (V): H 8.179 8.179 7.945 0.234 RESID 37 (I): N 119.576 119.576 120.433 -0.857 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.117 0.177 RESID 37 (I): CB 34.031 34.031 35.550 -1.519 RESID 37 (I): H 7.438 7.438 7.516 -0.078 RESID 38 (P): C 180.208 180.208 179.051 1.157 RESID 38 (P): CA 64.991 64.991 65.953 -0.962 RESID 38 (P): CB 29.647 29.647 31.589 -1.942 RESID 39 (M): N 116.413 116.413 116.581 -0.168 RESID 39 (M): C 177.328 177.328 178.340 -1.012 RESID 39 (M): CA 57.774 57.774 57.403 0.371 RESID 39 (M): CB 31.107 31.107 31.604 -0.497 RESID 39 (M): H 7.024 7.024 7.528 -0.504 RESID 40 (F): N 120.989 120.989 121.012 -0.023 RESID 40 (F): C 178.739 178.739 177.072 1.667 RESID 40 (F): CA 61.458 61.458 61.621 -0.163 RESID 40 (F): CB 37.571 37.571 38.743 -1.172 RESID 40 (F): H 8.736 8.736 8.943 -0.207 RESID 41 (S): N 114.834 114.834 115.563 -0.729 RESID 41 (S): C 175.784 175.784 176.223 -0.439 RESID 41 (S): CA 61.979 61.979 61.280 0.699 RESID 41 (S): H 8.329 8.329 8.089 0.240 RESID 42 (A): N 122.458 122.458 124.056 -1.598 RESID 42 (A): C 180.324 180.324 180.095 0.229 RESID 42 (A): CA 54.372 54.372 54.537 -0.165 RESID 42 (A): CB 17.418 17.418 18.819 -1.401 RESID 42 (A): H 7.710 7.710 7.501 0.209 RESID 44 (S): N 109.668 109.668 110.518 -0.850 RESID 44 (S): C 174.789 174.789 173.449 1.340 RESID 44 (S): CA 57.032 57.032 57.832 -0.800 RESID 44 (S): CB 62.801 62.801 62.954 -0.153 RESID 44 (S): H 7.079 7.079 7.330 -0.251 RESID 45 (E): N 125.622 125.622 122.014 3.608 RESID 45 (E): C 178.227 178.227 177.048 1.179 RESID 45 (E): CA 57.752 57.752 57.872 -0.120 RESID 45 (E): CB 28.288 28.288 29.893 -1.605 RESID 45 (E): H 7.015 7.015 6.980 0.035 RESID 46 (G): N 115.828 115.828 111.709 4.119 RESID 46 (G): C 174.318 174.318 174.050 0.268 RESID 46 (G): CA 45.438 45.438 45.003 0.435 RESID 46 (G): H 9.212 9.212 8.451 0.761 RESID 47 (A): N 120.284 120.284 124.579 -4.295 RESID 47 (A): C 178.457 178.457 177.248 1.209 RESID 47 (A): CA 52.699 52.699 51.987 0.712 RESID 47 (A): CB 19.291 19.291 19.340 -0.049 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.800 -6.351 RESID 48 (T): C 174.625 174.625 174.515 0.110 RESID 48 (T): CA 59.499 59.499 59.635 -0.136 RESID 48 (T): CB 68.913 68.913 68.652 0.261 RESID 48 (T): H 8.718 8.718 8.054 0.664 RESID 49 (P): C 176.943 176.943 178.494 -1.551 RESID 49 (P): CA 66.751 66.751 66.252 0.499 RESID 49 (P): CB 29.736 29.736 31.572 -1.835 RESID 50 (Q): N 116.424 116.424 117.313 -0.889 RESID 50 (Q): C 178.919 178.919 177.788 1.131 RESID 50 (Q): CA 59.693 59.693 59.065 0.628 RESID 50 (Q): CB 28.084 28.084 28.084 0.000 RESID 50 (Q): H 8.342 8.342 8.017 0.325 RESID 51 (D): N 120.826 120.826 120.529 0.297 RESID 51 (D): C 178.224 178.224 179.060 -0.836 RESID 51 (D): CA 57.228 57.228 57.270 -0.042 RESID 51 (D): CB 40.617 40.617 40.420 0.197 RESID 51 (D): H 7.919 7.919 7.629 0.290 RESID 52 (L): N 120.317 120.317 119.716 0.601 RESID 52 (L): C 178.982 178.982 178.840 0.142 RESID 52 (L): CA 57.690 57.690 58.093 -0.403 RESID 52 (L): CB 39.442 39.442 41.697 -2.255 RESID 52 (L): H 8.039 8.039 8.300 -0.261 RESID 53 (N): N 118.163 118.163 117.411 0.752 RESID 53 (N): C 178.149 178.149 177.428 0.721 RESID 53 (N): CA 56.040 56.040 56.618 -0.578 RESID 53 (N): CB 36.716 36.716 38.908 -2.192 RESID 53 (N): H 8.595 8.595 8.394 0.201 RESID 54 (T): N 120.183 120.183 118.083 2.100 RESID 54 (T): C 177.093 177.093 176.554 0.539 RESID 54 (T): CA 66.747 66.747 66.857 -0.110 RESID 54 (T): CB 67.605 67.605 68.633 -1.028 RESID 54 (T): H 8.362 8.362 8.063 0.299 RESID 55 (M): N 120.374 120.374 119.324 1.050 RESID 55 (M): C 179.477 179.477 178.880 0.597 RESID 55 (M): CA 59.922 59.922 57.992 1.930 RESID 55 (M): CB 32.091 32.091 31.772 0.319 RESID 55 (M): H 7.905 7.905 7.890 0.015 RESID 56 (L): N 121.034 121.034 119.841 1.193 RESID 56 (L): C 178.977 178.977 179.595 -0.618 RESID 56 (L): CA 57.690 57.690 57.449 0.241 RESID 56 (L): CB 40.223 40.223 41.434 -1.210 RESID 56 (L): H 8.525 8.525 8.040 0.485 RESID 57 (N): N 116.447 116.447 117.740 -1.293 RESID 57 (N): C 177.102 177.102 177.859 -0.757 RESID 57 (N): CA 54.773 54.773 55.968 -1.196 RESID 57 (N): CB 37.490 37.490 38.343 -0.853 RESID 57 (N): H 8.375 8.375 8.607 -0.232 RESID 58 (T): N 111.724 111.724 115.400 -3.676 RESID 58 (T): C 174.958 174.958 175.772 -0.814 RESID 58 (T): CA 63.653 63.653 65.769 -2.116 RESID 58 (T): CB 68.986 68.986 69.288 -0.302 RESID 58 (T): H 7.483 7.483 7.775 -0.292 RESID 59 (V): N 120.153 120.153 115.311 4.842 RESID 59 (V): C 175.994 175.994 176.532 -0.538 RESID 59 (V): CA 62.564 62.564 60.448 2.116 RESID 59 (V): CB 30.523 30.523 30.949 -0.426 RESID 59 (V): H 7.307 7.307 7.602 -0.295 RESID 60 (G): N 113.309 113.309 111.030 2.279 RESID 60 (G): C 174.472 174.472 175.224 -0.752 RESID 60 (G): CA 44.892 44.892 47.283 -2.391 RESID 60 (G): H 8.197 8.197 7.490 0.707 RESID 61 (G): N 108.981 108.981 107.953 1.028 RESID 61 (G): C 173.931 173.931 175.359 -1.428 RESID 61 (G): CA 44.938 44.938 45.858 -0.920 RESID 61 (G): H 8.205 8.205 8.265 -0.060 RESID 62 (H): N 119.423 119.423 123.296 -3.873 RESID 62 (H): CA 55.375 55.375 55.726 -0.351 RESID 62 (H): CB 28.338 28.338 28.006 0.332 RESID 62 (H): H 8.249 8.249 7.653 0.596 RESID 63 (Q): N 120.112 120.112 124.304 -4.192 RESID 63 (Q): C 178.619 178.619 176.979 1.640 RESID 63 (Q): CA 60.016 60.016 59.244 0.772 RESID 63 (Q): CB 27.470 27.470 28.626 -1.156 RESID 63 (Q): H 8.312 8.312 7.979 0.333 RESID 64 (A): N 122.070 122.070 123.589 -1.519 RESID 64 (A): C 180.645 180.645 179.093 1.552 RESID 64 (A): CA 54.363 54.363 54.542 -0.179 RESID 64 (A): CB 16.830 16.830 17.975 -1.145 RESID 64 (A): H 8.646 8.646 8.464 0.182 RESID 65 (A): N 122.101 122.101 120.586 1.515 RESID 65 (A): C 179.165 179.165 178.925 0.240 RESID 65 (A): CA 54.323 54.323 54.805 -0.482 RESID 65 (A): CB 17.403 17.403 18.395 -0.992 RESID 65 (A): H 7.938 7.938 8.046 -0.108 RESID 66 (M): N 115.922 115.922 118.988 -3.066 RESID 66 (M): C 179.437 179.437 178.064 1.373 RESID 66 (M): CA 56.210 56.210 59.010 -2.800 RESID 66 (M): CB 29.680 29.680 32.582 -2.902 RESID 66 (M): H 8.328 8.328 8.518 -0.190 RESID 67 (Q): N 120.598 120.598 119.623 0.975 RESID 67 (Q): C 178.374 178.374 178.457 -0.083 RESID 67 (Q): CA 58.420 58.420 59.161 -0.741 RESID 67 (Q): CB 26.882 26.882 28.673 -1.791 RESID 67 (Q): H 8.174 8.174 8.159 0.015 RESID 68 (M): N 119.693 119.693 118.204 1.489 RESID 68 (M): C 179.669 179.669 179.041 0.628 RESID 68 (M): CA 58.406 58.406 57.509 0.897 RESID 68 (M): CB 31.717 31.717 31.992 -0.275 RESID 68 (M): H 7.557 7.557 7.738 -0.181 RESID 69 (L): N 123.248 123.248 120.038 3.210 RESID 69 (L): C 178.454 178.454 178.937 -0.483 RESID 69 (L): CA 58.521 58.521 58.028 0.493 RESID 69 (L): CB 40.712 40.712 41.162 -0.450 RESID 69 (L): H 8.287 8.287 8.491 -0.204 RESID 70 (K): N 119.528 119.528 120.426 -0.898 RESID 70 (K): C 178.891 178.891 178.700 0.191 RESID 70 (K): CA 59.369 59.369 60.351 -0.982 RESID 70 (K): CB 30.800 30.800 32.314 -1.514 RESID 70 (K): H 8.306 8.306 8.397 -0.091 RESID 71 (E): N 119.059 119.059 117.972 1.087 RESID 71 (E): C 179.464 179.464 179.331 0.133 RESID 71 (E): CA 59.103 59.103 59.388 -0.285 RESID 71 (E): CB 28.395 28.395 29.559 -1.164 RESID 71 (E): H 8.163 8.163 7.963 0.200 RESID 72 (T): N 117.976 117.976 117.096 0.880 RESID 72 (T): C 175.916 175.916 176.297 -0.381 RESID 72 (T): CA 66.907 66.907 66.993 -0.087 RESID 72 (T): CB 68.163 68.163 68.476 -0.313 RESID 72 (T): H 7.794 7.794 7.754 0.040 RESID 73 (I): N 122.293 122.293 121.569 0.724 RESID 73 (I): C 176.844 176.844 177.516 -0.672 RESID 73 (I): CA 65.347 65.347 65.049 0.298 RESID 73 (I): CB 37.020 37.020 37.885 -0.865 RESID 73 (I): H 8.260 8.260 8.550 -0.290 RESID 74 (N): N 116.956 116.956 117.738 -0.782 RESID 74 (N): C 178.642 178.642 177.623 1.019 RESID 74 (N): CA 55.588 55.588 56.378 -0.790 RESID 74 (N): CB 37.023 37.023 38.328 -1.305 RESID 74 (N): H 8.165 8.165 8.506 -0.341 RESID 75 (E): N 122.128 122.128 120.174 1.954 RESID 75 (E): C 179.549 179.549 178.921 0.628 RESID 75 (E): CA 58.896 58.896 59.227 -0.331 RESID 75 (E): CB 28.408 28.408 29.341 -0.933 RESID 75 (E): H 7.915 7.915 7.870 0.045 RESID 76 (E): N 120.857 120.857 119.284 1.573 RESID 76 (E): C 179.419 179.419 178.548 0.871 RESID 76 (E): CA 57.647 57.647 58.380 -0.733 RESID 76 (E): CB 26.078 26.078 28.414 -2.336 RESID 76 (E): H 8.090 8.090 8.128 -0.038 RESID 77 (A): N 124.318 124.318 121.289 3.029 RESID 77 (A): C 178.886 178.886 179.569 -0.683 RESID 77 (A): CA 54.437 54.437 54.862 -0.425 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.934 0.312 RESID 78 (A): N 119.667 119.667 120.525 -0.858 RESID 78 (A): C 181.374 181.374 179.262 2.112 RESID 78 (A): CA 54.261 54.261 55.110 -0.849 RESID 78 (A): CB 16.777 16.777 18.217 -1.440 RESID 78 (A): H 7.439 7.439 7.692 -0.253 RESID 79 (E): N 121.472 121.472 119.713 1.759 RESID 79 (E): C 178.435 178.435 178.304 0.131 RESID 79 (E): CA 58.099 58.099 58.836 -0.737 RESID 79 (E): CB 28.086 28.086 29.787 -1.701 RESID 79 (E): H 7.696 7.696 7.592 0.104 RESID 80 (W): N 121.572 121.572 121.921 -0.349 RESID 80 (W): C 179.617 179.617 178.118 1.499 RESID 80 (W): CA 61.361 61.361 60.554 0.806 RESID 80 (W): CB 28.839 28.839 29.645 -0.806 RESID 80 (W): H 8.413 8.413 8.686 -0.273 RESID 81 (D): N 120.002 120.002 118.859 1.143 RESID 81 (D): C 178.558 178.558 178.413 0.145 RESID 81 (D): CA 57.136 57.136 56.885 0.251 RESID 81 (D): CB 38.951 38.951 40.430 -1.479 RESID 81 (D): H 8.161 8.161 8.121 0.040 RESID 82 (R): N 121.010 121.010 118.500 2.510 RESID 82 (R): C 178.218 178.218 178.518 -0.300 RESID 82 (R): CA 58.773 58.773 58.605 0.168 RESID 82 (R): CB 29.605 29.605 30.274 -0.669 RESID 82 (R): H 7.766 7.766 7.400 0.366 RESID 83 (L): N 117.107 117.107 117.352 -0.245 RESID 83 (L): C 176.303 176.303 176.795 -0.492 RESID 83 (L): CA 54.728 54.728 56.466 -1.738 RESID 83 (L): CB 41.570 41.570 42.491 -0.921 RESID 83 (L): H 7.525 7.525 7.745 -0.220 RESID 84 (H): N 117.358 117.358 115.507 1.851 RESID 84 (H): CA 52.667 52.667 52.699 -0.032 RESID 84 (H): CB 26.492 26.492 28.722 -2.230 RESID 84 (H): H 7.603 7.603 7.869 -0.266 RESID 85 (P): C 177.121 177.121 176.670 0.451 RESID 85 (P): CA 62.693 62.693 62.498 0.195 RESID 85 (P): CB 30.970 30.970 32.288 -1.318 RESID 86 (V): N 121.059 121.059 123.284 -2.225 RESID 86 (V): C 176.303 176.303 175.548 0.755 RESID 86 (V): CA 61.702 61.702 63.210 -1.508 RESID 86 (V): CB 31.957 31.957 32.287 -0.330 RESID 86 (V): H 8.126 8.126 8.283 -0.157 RESID 87 (H): N 125.415 125.415 125.744 -0.329 RESID 87 (H): CA 55.425 55.425 55.155 0.270 RESID 87 (H): CB 29.192 29.192 30.638 -1.446 RESID 87 (H): H 8.746 8.746 8.534 0.212 RESID 88 (A): N 127.648 127.648 128.393 -0.745 RESID 88 (A): C 177.480 177.480 177.863 -0.383 RESID 88 (A): CA 51.855 51.855 52.563 -0.709 RESID 88 (A): CB 18.400 18.400 19.484 -1.084 RESID 88 (A): H 8.377 8.377 8.482 -0.105 RESID 89 (G): N 109.302 109.302 109.320 -0.018 RESID 89 (G): C 171.236 171.236 172.897 -1.661 RESID 89 (G): CA 43.948 43.948 44.075 -0.127 RESID 89 (G): H 7.929 7.929 8.247 -0.318 RESID 90 (P): C 176.953 176.953 176.348 0.605 RESID 90 (P): CA 62.511 62.511 62.438 0.073 RESID 90 (P): CB 31.228 31.228 32.427 -1.199 RESID 91 (I): N 122.181 122.181 122.101 0.080 RESID 91 (I): C 175.776 175.776 176.125 -0.349 RESID 91 (I): CA 59.711 59.711 59.770 -0.059 RESID 91 (I): CB 37.679 37.679 37.870 -0.191 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.592 0.154 RESID 92 (A): C 175.049 175.049 176.947 -1.898 RESID 92 (A): CA 50.054 50.054 50.918 -0.864 RESID 92 (A): CB 17.059 17.059 18.506 -1.447 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.180 0.985 RESID 93 (P): CA 63.580 63.580 64.456 -0.876 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.701 8.574 RESID 94 (G): C 174.269 174.269 173.950 0.319 RESID 94 (G): CA 44.895 44.895 44.942 -0.047 RESID 94 (G): H 8.610 8.610 8.134 0.476 RESID 95 (Q): N 120.052 120.052 118.545 1.507 RESID 95 (Q): C 175.195 175.195 175.130 0.065 RESID 95 (Q): CA 54.175 54.175 54.365 -0.190 RESID 95 (Q): CB 28.925 28.925 31.467 -2.542 RESID 95 (Q): H 7.785 7.785 7.889 -0.104 RESID 96 (M): N 121.572 121.572 120.410 1.162 RESID 96 (M): C 176.072 176.072 175.393 0.679 RESID 96 (M): CA 54.297 54.297 53.997 0.300 RESID 96 (M): CB 33.491 33.491 34.904 -1.413 RESID 96 (M): H 8.414 8.414 8.406 0.008 RESID 97 (R): N 123.907 123.907 125.854 -1.947 RESID 97 (R): C 174.875 174.875 175.569 -0.694 RESID 97 (R): CA 54.851 54.851 56.367 -1.516 RESID 97 (R): CB 29.102 29.102 30.741 -1.639 RESID 97 (R): H 8.664 8.664 8.473 0.191 RESID 98 (E): N 123.482 123.482 123.974 -0.492 RESID 98 (E): C 174.698 174.698 175.795 -1.097 RESID 98 (E): CA 53.830 53.830 55.239 -1.409 RESID 98 (E): CB 28.870 28.870 29.817 -0.947 RESID 98 (E): H 8.642 8.642 8.841 -0.199 RESID 99 (P): C 177.311 177.311 176.099 1.212 RESID 99 (P): CA 62.255 62.255 61.995 0.260 RESID 100 (R): N 122.208 122.208 121.410 0.798 RESID 100 (R): C 178.541 178.541 178.301 0.240 RESID 100 (R): CA 52.801 52.801 54.906 -2.105 RESID 100 (R): CB 29.642 29.642 32.660 -3.018 RESID 100 (R): H 9.697 9.697 8.628 1.069 RESID 101 (G): N 117.170 117.170 108.736 8.434 RESID 101 (G): C 176.082 176.082 176.053 0.029 RESID 101 (G): CA 48.020 48.020 47.526 0.494 RESID 101 (G): H 11.573 11.573 9.272 2.301 RESID 102 (S): N 115.094 115.094 115.601 -0.507 RESID 102 (S): C 176.937 176.937 175.914 1.023 RESID 102 (S): CA 60.434 60.434 61.267 -0.833 RESID 102 (S): CB 61.273 61.273 62.205 -0.932 RESID 102 (S): H 9.196 9.196 8.423 0.773 RESID 103 (D): N 123.328 123.328 123.749 -0.421 RESID 103 (D): C 179.792 179.792 178.109 1.683 RESID 103 (D): CA 56.436 56.436 57.105 -0.668 RESID 103 (D): CB 40.620 40.620 40.379 0.241 RESID 103 (D): H 7.310 7.310 7.347 -0.037 RESID 104 (I): N 126.102 126.102 119.030 7.072 RESID 104 (I): C 172.720 172.720 176.515 -3.795 RESID 104 (I): CA 65.307 65.307 64.007 1.300 RESID 104 (I): CB 35.733 35.733 37.438 -1.704 RESID 104 (I): H 7.372 7.372 7.456 -0.084 RESID 105 (A): N 112.554 112.554 118.245 -5.691 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.634 -1.534 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.548 -0.644 RESID 106 (G): N 102.538 102.538 106.749 -4.211 RESID 106 (G): C 173.806 173.806 175.462 -1.656 RESID 106 (G): CA 44.927 44.927 45.837 -0.910 RESID 106 (G): H 6.898 6.898 7.345 -0.447 RESID 107 (T): N 113.544 113.544 115.428 -1.884 RESID 107 (T): C 177.016 177.016 175.827 1.189 RESID 107 (T): CA 63.516 63.516 65.194 -1.678 RESID 107 (T): CB 68.163 68.163 68.884 -0.721 RESID 107 (T): H 8.163 8.163 7.839 0.324 RESID 108 (T): N 106.573 106.573 111.849 -5.276 RESID 108 (T): C 173.268 173.268 174.091 -0.823 RESID 108 (T): CA 60.605 60.605 61.596 -0.991 RESID 108 (T): CB 68.841 68.841 69.850 -1.008 RESID 108 (T): H 7.075 7.075 7.625 -0.550 RESID 109 (S): N 112.536 112.536 117.181 -4.645 RESID 109 (S): C 174.094 174.094 173.478 0.616 RESID 109 (S): CA 53.701 53.701 56.746 -3.045 RESID 109 (S): CB 65.895 65.895 65.132 0.763 RESID 109 (S): H 7.060 7.060 7.791 -0.731 RESID 110 (T): N 113.004 113.004 114.708 -1.704 RESID 110 (T): C 175.876 175.876 175.528 0.348 RESID 110 (T): CA 59.162 59.162 60.658 -1.496 RESID 110 (T): CB 70.769 70.769 70.234 0.535 RESID 110 (T): H 8.787 8.787 8.553 0.234 RESID 111 (L): N 122.967 122.967 123.092 -0.125 RESID 111 (L): C 178.174 178.174 178.215 -0.041 RESID 111 (L): CA 56.860 56.860 57.903 -1.042 RESID 111 (L): CB 39.984 39.984 41.190 -1.206 RESID 111 (L): H 8.741 8.741 8.528 0.213 RESID 112 (Q): N 116.024 116.024 116.572 -0.548 RESID 112 (Q): C 179.694 179.694 178.777 0.917 RESID 112 (Q): CA 59.104 59.104 59.233 -0.129 RESID 112 (Q): CB 26.831 26.831 27.762 -0.931 RESID 112 (Q): H 8.081 8.081 8.718 -0.637 RESID 113 (E): N 121.141 121.141 119.699 1.442 RESID 113 (E): C 177.759 177.759 179.036 -1.277 RESID 113 (E): CA 58.358 58.358 59.323 -0.965 RESID 113 (E): CB 28.283 28.283 29.051 -0.768 RESID 113 (E): H 7.593 7.593 7.650 -0.057 RESID 114 (Q): N 118.198 118.198 119.404 -1.206 RESID 114 (Q): C 178.242 178.242 178.650 -0.408 RESID 114 (Q): CA 59.583 59.583 59.488 0.095 RESID 114 (Q): CB 26.944 26.944 28.945 -2.001 RESID 114 (Q): H 7.933 7.933 8.173 -0.240 RESID 115 (I): N 118.448 118.448 120.044 -1.596 RESID 115 (I): C 179.560 179.560 178.171 1.389 RESID 115 (I): CA 65.155 65.155 64.958 0.197 RESID 115 (I): CB 37.279 37.279 37.736 -0.457 RESID 115 (I): H 8.568 8.568 8.646 -0.078 RESID 116 (G): N 111.302 111.302 108.231 3.071 RESID 116 (G): C 176.050 176.050 175.595 0.455 RESID 116 (G): CA 46.771 46.771 46.822 -0.051 RESID 116 (G): H 8.091 8.091 8.127 -0.036 RESID 117 (W): N 121.876 121.876 121.069 0.807 RESID 117 (W): C 178.942 178.942 178.199 0.743 RESID 117 (W): CA 61.621 61.621 58.775 2.846 RESID 117 (W): CB 26.857 26.857 29.503 -2.646 RESID 117 (W): H 8.199 8.199 7.829 0.370 RESID 118 (M): N 116.528 116.528 117.939 -1.411 RESID 118 (M): C 177.384 177.384 177.489 -0.105 RESID 118 (M): CA 59.275 59.275 57.755 1.520 RESID 118 (M): CB 33.959 33.959 32.455 1.504 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 113.107 -8.071 RESID 119 (T): C 173.698 173.698 174.624 -0.926 RESID 119 (T): CA 60.667 60.667 61.234 -0.567 RESID 119 (T): CB 69.513 69.513 69.186 0.327 RESID 119 (T): H 7.840 7.840 7.848 -0.008 RESID 120 (H): N 123.828 123.828 121.547 2.281 RESID 120 (H): CA 56.865 56.865 56.961 -0.096 RESID 120 (H): CB 28.064 28.064 31.041 -2.977 RESID 120 (H): H 7.160 7.160 7.747 -0.587 RESID 121 (N): N 119.862 119.862 120.553 -0.691 RESID 121 (N): C 172.676 172.676 173.969 -1.293 RESID 121 (N): CA 48.832 48.832 51.240 -2.408 RESID 121 (N): CB 39.097 39.097 38.429 0.668 RESID 121 (N): H 7.310 7.310 7.786 -0.476 RESID 123 (P): C 177.534 177.534 176.318 1.216 RESID 123 (P): CA 63.741 63.741 63.249 0.492 RESID 123 (P): CB 31.775 31.775 32.227 -0.453 RESID 124 (I): N 122.925 122.925 122.214 0.711 RESID 124 (I): C 176.283 176.283 174.733 1.550 RESID 124 (I): CA 58.730 58.730 58.179 0.551 RESID 124 (I): CB 37.233 37.233 38.364 -1.131 RESID 124 (I): H 8.174 8.174 8.567 -0.393 RESID 125 (P): C 176.868 176.868 177.442 -0.574 RESID 125 (P): CA 62.385 62.385 61.983 0.402 RESID 125 (P): CB 27.782 27.782 29.811 -2.029 RESID 126 (V): N 116.272 116.272 118.733 -2.461 RESID 126 (V): C 176.584 176.584 177.256 -0.672 RESID 126 (V): CA 65.369 65.369 65.829 -0.460 RESID 126 (V): CB 29.835 29.835 30.764 -0.929 RESID 126 (V): H 8.968 8.968 8.050 0.918 RESID 127 (G): N 106.453 106.453 108.113 -1.660 RESID 127 (G): C 174.703 174.703 175.710 -1.007 RESID 127 (G): CA 46.759 46.759 47.288 -0.530 RESID 127 (G): H 7.649 7.649 8.541 -0.892 RESID 128 (E): N 121.659 121.659 121.875 -0.216 RESID 128 (E): C 179.564 179.564 178.788 0.776 RESID 128 (E): CA 57.803 57.803 59.182 -1.379 RESID 128 (E): CB 28.427 28.427 29.412 -0.985 RESID 128 (E): H 7.491 7.491 7.468 0.023 RESID 129 (I): N 121.519 121.519 119.932 1.587 RESID 129 (I): C 176.160 176.160 177.525 -1.365 RESID 129 (I): CA 64.796 64.796 63.289 1.507 RESID 129 (I): CB 37.048 37.048 36.441 0.607 RESID 129 (I): H 7.994 7.994 8.045 -0.051 RESID 130 (Y): N 117.160 117.160 120.084 -2.924 RESID 130 (Y): C 178.253 178.253 177.345 0.908 RESID 130 (Y): CA 55.169 55.169 60.261 -5.092 RESID 130 (Y): CB 35.832 35.832 37.782 -1.950 RESID 130 (Y): H 7.161 7.161 7.697 -0.536 RESID 131 (K): N 116.788 116.788 119.318 -2.530 RESID 131 (K): C 177.725 177.725 178.825 -1.100 RESID 131 (K): CA 59.987 59.987 59.825 0.162 RESID 131 (K): CB 31.065 31.065 32.142 -1.077 RESID 131 (K): H 7.892 7.892 7.833 0.059 RESID 132 (R): N 118.026 118.026 118.853 -0.827 RESID 132 (R): C 179.174 179.174 179.031 0.143 RESID 132 (R): CA 59.443 59.443 59.443 0.000 RESID 132 (R): CB 28.352 28.352 29.926 -1.574 RESID 132 (R): H 7.443 7.443 7.843 -0.400 RESID 133 (W): N 122.221 122.221 119.272 2.949 RESID 133 (W): C 178.412 178.412 178.830 -0.418 RESID 133 (W): CA 57.964 57.964 58.857 -0.893 RESID 133 (W): CB 28.473 28.473 28.404 0.069 RESID 133 (W): H 7.838 7.838 7.559 0.279 RESID 134 (I): N 119.651 119.651 120.016 -0.365 RESID 134 (I): C 178.206 178.206 178.281 -0.075 RESID 134 (I): CA 64.967 64.967 65.801 -0.834 RESID 134 (I): CB 36.899 36.899 37.475 -0.576 RESID 134 (I): H 8.356 8.356 7.918 0.439 RESID 135 (I): N 121.563 121.563 120.217 1.346 RESID 135 (I): C 178.458 178.458 178.073 0.385 RESID 135 (I): CA 65.746 65.746 65.541 0.205 RESID 135 (I): CB 36.587 36.587 37.659 -1.072 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.270 2.640 RESID 136 (L): C 180.667 180.667 179.267 1.400 RESID 136 (L): CA 58.362 58.362 58.781 -0.419 RESID 136 (L): CB 40.278 40.278 41.141 -0.863 RESID 136 (L): H 8.195 8.195 8.267 -0.072 RESID 137 (G): N 108.300 108.300 107.325 0.975 RESID 137 (G): C 175.559 175.559 176.280 -0.721 RESID 137 (G): CA 47.114 47.114 47.100 0.014 RESID 137 (G): H 8.104 8.104 8.085 0.019 RESID 138 (L): N 123.101 123.101 123.361 -0.260 RESID 138 (L): C 178.850 178.850 178.461 0.389 RESID 138 (L): CA 57.568 57.568 57.027 0.541 RESID 138 (L): CB 40.986 40.986 40.942 0.044 RESID 138 (L): H 9.333 9.333 8.273 1.060 RESID 139 (N): N 117.852 117.852 117.964 -0.112 RESID 139 (N): C 177.742 177.742 177.657 0.085 RESID 139 (N): CA 56.533 56.533 56.490 0.043 RESID 139 (N): CB 38.540 38.540 38.218 0.322 RESID 139 (N): H 8.600 8.600 8.330 0.270 RESID 140 (K): N 119.693 119.693 120.576 -0.883 RESID 140 (K): C 178.941 178.941 179.115 -0.174 RESID 140 (K): CA 59.532 59.532 59.400 0.132 RESID 140 (K): CB 31.590 31.590 32.383 -0.793 RESID 140 (K): H 7.498 7.498 7.549 -0.051 RESID 141 (I): N 120.496 120.496 119.706 0.790 RESID 141 (I): C 178.242 178.242 177.828 0.414 RESID 141 (I): CA 64.715 64.715 65.286 -0.571 RESID 141 (I): CB 37.361 37.361 38.078 -0.717 RESID 141 (I): H 7.830 7.830 7.890 -0.060 RESID 142 (V): N 118.907 118.907 119.132 -0.225 RESID 142 (V): C 178.837 178.837 177.614 1.223 RESID 142 (V): CA 65.073 65.073 65.687 -0.614 RESID 142 (V): CB 30.815 30.815 31.241 -0.426 RESID 142 (V): H 8.405 8.405 8.313 0.092 RESID 143 (R): N 118.053 118.053 119.584 -1.531 RESID 143 (R): C 177.905 177.905 178.071 -0.166 RESID 143 (R): CA 57.985 57.985 58.311 -0.326 RESID 143 (R): CB 29.022 29.022 29.721 -0.699 RESID 143 (R): H 7.497 7.497 8.007 -0.510 RESID 144 (M): N 117.938 117.938 118.856 -0.918 RESID 144 (M): C 177.038 177.038 177.833 -0.795 RESID 144 (M): CA 57.002 57.002 56.791 0.211 RESID 144 (M): CB 31.937 31.937 32.456 -0.519 RESID 144 (M): H 7.794 7.794 7.762 0.032 RESID 145 (Y): N 117.996 117.996 121.042 -3.046 RESID 145 (Y): C 175.823 175.823 176.293 -0.470 RESID 145 (Y): CA 58.392 58.392 60.128 -1.736 RESID 145 (Y): CB 38.055 38.055 38.770 -0.715 RESID 145 (Y): H 7.957 7.957 7.912 0.045 RESID 146 (S): N 117.703 117.703 113.621 4.082 RESID 146 (S): CA 55.843 55.843 55.482 0.361 RESID 146 (S): CB 62.819 62.819 63.704 -0.885 RESID 146 (S): H 7.816 7.816 7.720 0.096 RESID 147 (P): C 177.307 177.307 176.071 1.236 RESID 147 (P): CA 62.982 62.982 63.194 -0.212 RESID 147 (P): CB 31.105 31.105 32.428 -1.323 RESID 148 (T): N 114.189 114.189 112.345 1.844 RESID 148 (T): C 174.384 174.384 173.174 1.210 RESID 148 (T): CA 61.754 61.754 62.362 -0.608 RESID 148 (T): CB 69.126 69.126 68.465 0.661 RESID 148 (T): H 8.243 8.243 8.370 -0.127 RESID 149 (S): N 118.039 118.039 115.823 2.216 RESID 149 (S): C 176.049 176.049 174.207 1.842 RESID 149 (S): CA 57.084 57.084 57.225 -0.141 RESID 149 (S): CB 63.773 63.773 65.181 -1.409 RESID 149 (S): H 8.209 8.209 7.623 0.586 RESID 150 (I): N 123.218 123.218 124.174 -0.956 RESID 150 (I): C 175.838 175.838 177.454 -1.616 RESID 150 (I): CA 61.409 61.409 62.692 -1.283 RESID 150 (I): CB 37.304 37.304 37.885 -0.581 RESID 150 (I): H 8.462 8.462 8.674 -0.212 RESID 151 (L): N 120.025 120.025 119.485 0.540 RESID 151 (L): C 177.716 177.716 177.793 -0.077 RESID 151 (L): CA 56.064 56.064 56.851 -0.787 RESID 151 (L): CB 40.557 40.557 41.288 -0.730 RESID 151 (L): H 7.571 7.571 7.685 -0.114 RESID 152 (D): N 116.908 116.908 116.871 0.037 RESID 152 (D): C 175.895 175.895 175.675 0.220 RESID 152 (D): CA 53.746 53.746 53.487 0.259 RESID 152 (D): CB 41.286 41.286 41.754 -0.468 RESID 152 (D): H 7.630 7.630 7.730 -0.100 RESID 153 (I): N 122.319 122.319 122.686 -0.367 RESID 153 (I): C 173.853 173.853 174.796 -0.943 RESID 153 (I): CA 59.638 59.638 61.006 -1.368 RESID 153 (I): CB 34.747 34.747 36.288 -1.541 RESID 153 (I): H 7.403 7.403 7.474 -0.071 RESID 154 (R): N 124.387 124.387 126.238 -1.851 RESID 154 (R): C 175.827 175.827 175.152 0.675 RESID 154 (R): CA 53.765 53.765 53.706 0.059 RESID 154 (R): CB 31.680 31.680 32.482 -0.802 RESID 154 (R): H 8.139 8.139 7.836 0.303 RESID 155 (Q): N 127.249 127.249 125.312 1.937 RESID 155 (Q): C 177.138 177.138 176.286 0.852 RESID 155 (Q): CA 55.402 55.402 56.173 -0.771 RESID 155 (Q): CB 26.369 26.369 29.028 -2.659 RESID 155 (Q): H 7.672 7.672 7.676 -0.003 RESID 156 (G): N 116.938 116.938 113.574 3.364 RESID 156 (G): C 173.487 173.487 174.877 -1.390 RESID 156 (G): CA 44.636 44.636 43.370 1.266 RESID 156 (G): H 9.758 9.758 8.910 0.848 RESID 157 (P): C 177.032 177.032 177.176 -0.144 RESID 157 (P): CA 65.230 65.230 64.671 0.559 RESID 157 (P): CB 29.734 29.734 32.025 -2.291 RESID 158 (K): N 115.461 115.461 115.879 -0.418 RESID 158 (K): C 175.647 175.647 175.715 -0.068 RESID 158 (K): CA 53.583 53.583 55.252 -1.669 RESID 158 (K): CB 31.253 31.253 32.748 -1.495 RESID 158 (K): H 8.450 8.450 8.055 0.395 RESID 159 (E): N 126.095 126.095 122.181 3.914 RESID 159 (E): C 174.613 174.613 174.876 -0.263 RESID 159 (E): CA 53.043 53.043 53.573 -0.530 RESID 159 (E): CB 30.960 30.960 30.304 0.656 RESID 159 (E): H 6.953 6.953 7.556 -0.603 RESID 160 (P): C 177.565 177.565 176.953 0.612 RESID 160 (P): CA 62.981 62.981 63.212 -0.231 RESID 160 (P): CB 31.564 31.564 32.138 -0.574 RESID 161 (F): N 128.287 128.287 124.851 3.436 RESID 161 (F): C 176.802 176.802 177.004 -0.202 RESID 161 (F): CA 62.535 62.535 61.707 0.828 RESID 161 (F): CB 38.448 38.448 39.784 -1.336 RESID 161 (F): H 9.394 9.394 9.121 0.273 RESID 162 (R): N 116.012 116.012 117.364 -1.352 RESID 162 (R): C 177.306 177.306 177.487 -0.181 RESID 162 (R): CA 59.309 59.309 58.569 0.740 RESID 162 (R): CB 28.973 28.973 28.738 0.235 RESID 162 (R): H 8.971 8.971 8.393 0.578 RESID 163 (D): N 119.311 119.311 120.660 -1.349 RESID 163 (D): C 178.200 178.200 177.597 0.603 RESID 163 (D): CA 56.674 56.674 56.808 -0.134 RESID 163 (D): CB 39.404 39.404 40.760 -1.356 RESID 163 (D): H 6.904 6.904 7.744 -0.840 RESID 164 (Y): N 124.751 124.751 121.810 2.941 RESID 164 (Y): C 175.827 175.827 177.614 -1.787 RESID 164 (Y): CA 59.022 59.022 60.888 -1.866 RESID 164 (Y): CB 37.334 37.334 38.216 -0.882 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.967 1.484 RESID 165 (V): C 177.809 177.809 177.873 -0.064 RESID 165 (V): CA 65.890 65.890 66.816 -0.926 RESID 165 (V): CB 30.516 30.516 31.056 -0.540 RESID 165 (V): H 8.199 8.199 8.015 0.184 RESID 166 (D): N 117.911 117.911 119.650 -1.739 RESID 166 (D): C 178.810 178.810 178.740 0.070 RESID 166 (D): CA 57.211 57.211 57.385 -0.174 RESID 166 (D): CB 40.419 40.419 40.111 0.308 RESID 166 (D): H 7.436 7.436 7.787 -0.351 RESID 167 (R): N 119.417 119.417 120.342 -0.925 RESID 167 (R): C 178.956 178.956 178.264 0.692 RESID 167 (R): CA 59.500 59.500 58.622 0.878 RESID 167 (R): CB 29.748 29.748 29.708 0.040 RESID 167 (R): H 7.846 7.846 7.972 -0.126 RESID 168 (F): N 124.802 124.802 120.600 4.202 RESID 168 (F): C 177.173 177.173 177.079 0.094 RESID 168 (F): CA 61.738 61.738 62.184 -0.446 RESID 168 (F): CB 38.397 38.397 38.796 -0.399 RESID 168 (F): H 8.937 8.937 8.517 0.420 RESID 169 (Y): N 116.773 116.773 120.153 -3.380 RESID 169 (Y): C 178.933 178.933 177.468 1.465 RESID 169 (Y): CA 62.795 62.795 62.139 0.656 RESID 169 (Y): CB 36.463 36.463 38.510 -2.046 RESID 169 (Y): H 8.588 8.588 8.822 -0.234 RESID 170 (K): N 121.137 121.137 119.544 1.593 RESID 170 (K): C 179.460 179.460 178.996 0.464 RESID 170 (K): CA 59.469 59.469 59.994 -0.525 RESID 170 (K): CB 31.416 31.416 32.297 -0.881 RESID 170 (K): H 8.188 8.188 8.397 -0.209 RESID 171 (T): N 117.164 117.164 116.874 0.290 RESID 171 (T): C 175.757 175.757 176.338 -0.581 RESID 171 (T): CA 65.985 65.985 66.166 -0.181 RESID 171 (T): CB 67.866 67.866 68.810 -0.944 RESID 171 (T): H 7.593 7.593 7.864 -0.271 RESID 172 (L): N 122.652 122.652 121.633 1.019 RESID 172 (L): C 178.272 178.272 178.332 -0.060 RESID 172 (L): CA 57.093 57.093 57.491 -0.398 RESID 172 (L): CB 41.061 41.061 41.654 -0.593 RESID 172 (L): H 7.822 7.822 7.944 -0.122 RESID 173 (R): N 116.836 116.836 119.037 -2.201 RESID 173 (R): C 177.861 177.861 177.913 -0.052 RESID 173 (R): CA 57.454 57.454 57.898 -0.445 RESID 173 (R): CB 28.836 28.836 29.463 -0.627 RESID 173 (R): H 7.868 7.868 7.930 -0.062 RESID 174 (A): N 122.072 122.072 120.256 1.816 RESID 174 (A): C 178.754 178.754 177.315 1.439 RESID 174 (A): CA 53.140 53.140 52.213 0.927 RESID 174 (A): CB 17.696 17.696 18.946 -1.250 RESID 174 (A): H 7.502 7.502 7.357 0.145 RESID 175 (E): N 118.608 118.608 119.597 -0.989 RESID 175 (E): CA 56.862 56.862 55.507 1.355 RESID 175 (E): CB 29.061 29.061 30.535 -1.474 RESID 175 (E): H 7.891 7.891 7.338 0.553 RESID 176 (Q): C 176.010 176.010 174.594 1.416 RESID 176 (Q): CA 55.871 55.871 55.374 0.497 RESID 176 (Q): CB 27.612 27.612 27.597 0.015 RESID 177 (A): N 123.211 123.211 126.019 -2.808 RESID 177 (A): C 177.935 177.935 175.867 2.068 RESID 177 (A): CA 52.492 52.492 51.081 1.411 RESID 177 (A): CB 18.267 18.267 21.035 -2.768 RESID 177 (A): H 7.910 7.910 7.908 0.002 RESID 178 (S): N 114.405 114.405 114.836 -0.431 RESID 178 (S): C 174.829 174.829 176.351 -1.522 RESID 178 (S): CA 57.818 57.818 57.495 0.323 RESID 178 (S): CB 63.324 63.324 64.325 -1.000 RESID 178 (S): H 8.050 8.050 8.276 -0.226 RESID 179 (Q): N 121.601 121.601 122.960 -1.359 RESID 179 (Q): CA 56.477 56.477 58.692 -2.215 RESID 179 (Q): CB 28.612 28.612 28.551 0.061 RESID 179 (Q): H 8.387 8.387 8.844 -0.457 RESID 182 (K): C 177.038 177.038 178.879 -1.841 RESID 183 (N): N 119.440 119.440 119.036 0.404 RESID 183 (N): C 175.535 175.535 177.409 -1.874 RESID 183 (N): CA 53.510 53.510 56.708 -3.197 RESID 183 (N): CB 38.063 38.063 38.244 -0.181 RESID 183 (N): H 8.361 8.361 8.375 -0.014 RESID 184 (A): N 123.874 123.874 122.595 1.279 RESID 184 (A): C 178.395 178.395 179.268 -0.873 RESID 184 (A): CA 53.252 53.252 54.859 -1.607 RESID 184 (A): CB 18.013 18.013 18.328 -0.314 RESID 184 (A): H 8.113 8.113 7.683 0.430 RESID 185 (A): N 122.374 122.374 121.325 1.049 RESID 185 (A): C 179.011 179.011 179.416 -0.405 RESID 185 (A): CA 52.991 52.991 55.407 -2.416 RESID 185 (A): CB 17.509 17.509 18.438 -0.928 RESID 185 (A): H 8.228 8.228 7.920 0.308 RESID 186 (T): N 114.868 114.868 113.438 1.430 RESID 186 (T): C 175.524 175.524 176.342 -0.818 RESID 186 (T): CA 64.805 64.805 67.041 -2.236 RESID 186 (T): CB 68.599 68.599 69.033 -0.434 RESID 186 (T): H 8.065 8.065 8.013 0.052 RESID 187 (E): N 120.429 120.429 118.273 2.156 RESID 187 (E): C 177.966 177.966 177.586 0.380 RESID 187 (E): CA 59.121 59.121 58.718 0.403 RESID 187 (E): CB 28.388 28.388 29.900 -1.512 RESID 187 (E): H 8.501 8.501 8.239 0.262 RESID 188 (T): N 113.138 113.138 113.057 0.081 RESID 188 (T): C 176.432 176.432 175.633 0.799 RESID 188 (T): CA 64.518 64.518 63.432 1.086 RESID 188 (T): CB 68.412 68.412 70.355 -1.943 RESID 188 (T): H 7.655 7.655 8.074 -0.419 RESID 189 (L): N 123.675 123.675 124.615 -0.940 RESID 189 (L): C 177.464 177.464 179.041 -1.577 RESID 189 (L): CA 57.020 57.020 58.156 -1.136 RESID 189 (L): CB 41.061 41.061 41.179 -0.118 RESID 189 (L): H 7.774 7.774 8.012 -0.238 RESID 190 (L): N 119.986 119.986 120.850 -0.864 RESID 190 (L): C 180.380 180.380 178.019 2.361 RESID 190 (L): CA 57.020 57.020 57.786 -0.766 RESID 190 (L): CB 40.622 40.622 41.186 -0.564 RESID 190 (L): H 7.555 7.555 7.719 -0.164 RESID 191 (V): N 117.204 117.204 115.532 1.672 RESID 191 (V): C 177.419 177.419 178.713 -1.294 RESID 191 (V): CA 65.633 65.633 65.954 -0.321 RESID 191 (V): CB 30.956 30.956 31.728 -0.772 RESID 191 (V): H 7.362 7.362 7.444 -0.082 RESID 192 (Q): N 117.410 117.410 119.641 -2.231 RESID 192 (Q): C 177.688 177.688 177.130 0.558 RESID 192 (Q): CA 58.390 58.390 59.047 -0.657 RESID 192 (Q): CB 27.993 27.993 28.941 -0.948 RESID 192 (Q): H 7.833 7.833 8.438 -0.605 RESID 193 (N): N 115.828 115.828 115.137 0.691 RESID 193 (N): C 174.885 174.885 173.959 0.926 RESID 193 (N): CA 52.412 52.412 52.966 -0.554 RESID 193 (N): CB 37.762 37.762 39.326 -1.564 RESID 193 (N): H 7.754 7.754 8.376 -0.622 RESID 194 (A): N 124.973 124.973 122.718 2.255 RESID 194 (A): C 175.707 175.707 176.122 -0.415 RESID 194 (A): CA 51.299 51.299 51.988 -0.689 RESID 194 (A): CB 17.899 17.899 19.647 -1.748 RESID 194 (A): H 7.223 7.223 7.528 -0.305 RESID 195 (N): N 119.681 119.681 117.733 1.948 RESID 195 (N): C 172.979 172.979 175.292 -2.313 RESID 195 (N): CA 50.977 50.977 51.703 -0.726 RESID 195 (N): CB 34.826 34.826 37.239 -2.413 RESID 195 (N): H 8.998 8.998 8.253 0.745 RESID 196 (P): C 178.957 178.957 178.136 0.821 RESID 196 (P): CA 66.313 66.313 66.259 0.054 RESID 196 (P): CB 31.188 31.188 31.771 -0.583 RESID 197 (D): N 115.972 115.972 116.891 -0.919 RESID 197 (D): C 179.114 179.114 178.620 0.494 RESID 197 (D): CA 56.882 56.882 56.575 0.307 RESID 197 (D): CB 40.323 40.323 40.371 -0.048 RESID 197 (D): H 7.626 7.626 8.614 -0.988 RESID 198 (C): N 116.920 116.920 119.846 -2.926 RESID 198 (C): C 176.548 176.548 176.084 0.464 RESID 198 (C): CA 63.112 63.112 61.727 1.385 RESID 198 (C): CB 27.065 27.065 28.295 -1.230 RESID 198 (C): H 8.484 8.484 9.128 -0.644 RESID 199 (K): N 122.047 122.047 120.844 1.203 RESID 199 (K): C 178.115 178.115 178.451 -0.336 RESID 199 (K): CA 60.964 60.964 60.064 0.900 RESID 199 (K): CB 31.374 31.374 32.313 -0.939 RESID 199 (K): H 9.403 9.403 8.546 0.857 RESID 200 (T): N 113.368 113.368 112.704 0.664 RESID 200 (T): C 176.421 176.421 176.551 -0.130 RESID 200 (T): CA 66.219 66.219 65.770 0.449 RESID 200 (T): CB 68.305 68.305 68.418 -0.113 RESID 200 (T): H 7.513 7.513 7.704 -0.191 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.380 -1.208 RESID 202 (L): C 180.658 180.658 178.948 1.710 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.581 0.783 RESID 203 (K): C 178.347 178.347 177.103 1.244 RESID 203 (K): CA 58.297 58.297 57.953 0.344 RESID 203 (K): CB 30.704 30.704 32.549 -1.845 RESID 203 (K): H 8.407 8.407 8.472 -0.065 RESID 204 (A): N 120.509 120.509 121.308 -0.799 RESID 204 (A): C 178.811 178.811 177.569 1.242 RESID 204 (A): CA 52.929 52.929 51.727 1.202 RESID 204 (A): CB 17.493 17.493 19.329 -1.836 RESID 204 (A): H 7.076 7.076 7.399 -0.323 RESID 205 (L): N 118.566 118.566 120.843 -2.277 RESID 205 (L): C 178.468 178.468 177.618 0.850 RESID 205 (L): CA 55.890 55.890 54.763 1.127 RESID 205 (L): CB 41.396 41.396 43.105 -1.708 RESID 205 (L): H 7.325 7.325 7.187 0.138 RESID 206 (G): N 104.977 104.977 107.966 -2.989 RESID 206 (G): C 171.732 171.732 174.783 -3.051 RESID 206 (G): CA 43.912 43.912 44.428 -0.517 RESID 206 (G): H 7.392 7.392 8.372 -0.980 RESID 207 (P): C 178.103 178.103 177.607 0.496 RESID 207 (P): CA 63.017 63.017 63.923 -0.906 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 107.005 2.985 RESID 208 (G): C 174.548 174.548 173.576 0.972 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.293 0.367 RESID 209 (A): N 123.671 123.671 125.590 -1.919 RESID 209 (A): C 177.737 177.737 177.021 0.716 RESID 209 (A): CA 52.003 52.003 52.393 -0.390 RESID 209 (A): CB 18.649 18.649 19.129 -0.480 RESID 209 (A): H 7.060 7.060 7.884 -0.824 RESID 210 (T): N 113.573 113.573 114.760 -1.187 RESID 210 (T): C 175.876 175.876 175.965 -0.089 RESID 210 (T): CA 59.969 59.969 60.759 -0.790 RESID 210 (T): CB 70.921 70.921 70.725 0.196 RESID 210 (T): H 8.509 8.509 7.951 0.558 RESID 211 (L): N 122.818 122.818 123.351 -0.533 RESID 211 (L): C 179.156 179.156 178.433 0.723 RESID 211 (L): CA 57.717 57.717 58.411 -0.694 RESID 211 (L): CB 40.094 40.094 41.918 -1.824 RESID 211 (L): H 8.808 8.808 8.790 0.018 RESID 212 (E): N 117.954 117.954 118.738 -0.784 RESID 212 (E): C 179.562 179.562 179.016 0.546 RESID 212 (E): CA 59.912 59.912 59.759 0.153 RESID 212 (E): CB 28.175 28.175 29.145 -0.970 RESID 212 (E): H 8.486 8.486 8.825 -0.339 RESID 213 (E): N 120.923 120.923 119.485 1.438 RESID 213 (E): C 180.145 180.145 179.210 0.935 RESID 213 (E): CA 59.008 59.008 59.301 -0.293 RESID 213 (E): CB 28.702 28.702 29.524 -0.823 RESID 213 (E): H 7.686 7.686 7.622 0.064 RESID 214 (M): N 120.367 120.367 119.072 1.295 RESID 214 (M): C 177.479 177.479 178.378 -0.899 RESID 214 (M): CA 59.799 59.799 59.788 0.010 RESID 214 (M): CB 32.189 32.189 32.675 -0.486 RESID 214 (M): H 8.438 8.438 8.437 0.001 RESID 215 (M): N 117.265 117.265 119.272 -2.007 RESID 215 (M): C 179.727 179.727 178.140 1.587 RESID 215 (M): CA 58.940 58.940 58.685 0.255 RESID 215 (M): CB 31.807 31.807 32.031 -0.224 RESID 215 (M): H 8.680 8.680 8.428 0.252 RESID 216 (T): N 117.065 117.065 115.550 1.515 RESID 216 (T): C 176.723 176.723 177.162 -0.439 RESID 216 (T): CA 66.075 66.075 66.714 -0.639 RESID 216 (T): CB 68.120 68.120 68.448 -0.328 RESID 216 (T): H 8.238 8.238 7.985 0.253 RESID 217 (A): N 123.284 123.284 124.527 -1.243 RESID 217 (A): C 179.598 179.598 178.488 1.110 RESID 217 (A): CA 54.428 54.428 54.511 -0.083 RESID 217 (A): CB 18.026 18.026 18.477 -0.451 RESID 217 (A): H 7.900 7.900 8.109 -0.209 RESID 218 (C): N 111.318 111.318 115.327 -4.009 RESID 218 (C): C 175.569 175.569 174.322 1.247 RESID 218 (C): CA 59.945 59.945 58.473 1.472 RESID 218 (C): CB 27.627 27.627 28.001 -0.374 RESID 218 (C): H 7.318 7.318 7.760 -0.442 RESID 219 (Q): N 122.549 122.549 122.410 0.139 RESID 219 (Q): C 176.515 176.515 176.268 0.247 RESID 219 (Q): CA 57.863 57.863 57.049 0.814 RESID 219 (Q): CB 27.685 27.685 28.712 -1.027 RESID 219 (Q): H 7.437 7.437 7.434 0.003 RESID 220 (G): N 110.115 110.115 113.741 -3.626 RESID 220 (G): C 174.546 174.546 173.921 0.625 RESID 220 (G): CA 44.931 44.931 45.529 -0.598 RESID 220 (G): H 8.555 8.555 8.618 -0.063 N HA C CA CB H RESID 3 (V): -0.249 ----- -0.387 -1.845 -2.230 -0.180 RESID 4 (Q): 0.936 ----- 1.425 0.364 -0.329 -0.160 RESID 5 (N): 3.603 ----- 0.024 -2.689 -0.968 -0.034 RESID 6 (L): -3.854 ----- 1.055 -0.247 -1.540 -0.462 RESID 7 (Q): -1.594 ----- 0.032 0.350 -0.993 -0.489 RESID 8 (G): 1.007 ----- 0.105 -0.009 ----- 0.434 RESID 9 (Q): 1.033 ----- -0.482 -1.083 -0.495 -0.260 RESID 10 (M): -1.423 ----- -0.618 -0.228 -0.775 -0.186 RESID 11 (V): 3.503 ----- -0.043 0.979 -0.140 0.039 RESID 12 (H): 2.791 ----- ----- 2.716 1.403 0.648 RESID 13 (Q): 2.150 ----- -0.928 -0.580 1.164 -0.307 RESID 14 (A): -1.788 ----- 0.508 -0.534 -1.641 -0.260 RESID 15 (I): 0.587 ----- -0.892 -0.088 -1.280 -0.301 RESID 16 (S): -1.071 ----- 0.252 -1.100 0.170 -0.167 RESID 17 (P): ----- ----- 0.598 -0.448 -0.793 ----- RESID 18 (R): -0.450 ----- 0.608 -0.124 -0.102 -0.775 RESID 19 (T): 1.582 ----- -0.661 -1.123 -0.657 0.295 RESID 20 (L): -1.810 ----- 0.235 -0.489 -1.386 -0.549 RESID 21 (N): -1.274 ----- -0.142 -0.319 -0.539 0.173 RESID 22 (A): -0.895 ----- ----- -0.776 -0.726 -0.251 RESID 23 (W): ----- ----- -2.085 -1.822 -0.661 ----- RESID 24 (V): -1.462 ----- 0.774 1.387 -0.611 0.048 RESID 25 (K): -2.638 ----- 0.023 -0.934 -1.562 0.131 RESID 26 (V): ----- ----- -0.569 -1.110 ----- ----- RESID 27 (V): 1.387 ----- 0.931 -0.825 -0.870 -0.165 RESID 28 (E): 1.485 ----- -0.727 -0.462 -0.441 0.626 RESID 29 (E): -2.377 ----- -0.107 0.064 -0.194 -0.028 RESID 30 (K): -4.137 ----- 0.744 1.118 1.209 0.038 RESID 31 (A): 0.350 ----- -2.607 -1.748 -1.830 0.534 RESID 32 (F): -2.893 ----- 0.267 1.726 -1.320 -0.713 RESID 33 (S): -2.778 ----- -1.251 0.317 -1.430 -0.392 RESID 34 (P): ----- ----- 0.565 0.606 -0.846 ----- RESID 35 (E): -1.459 ----- -1.306 -0.484 -0.121 0.695 RESID 36 (V): -2.660 ----- -0.927 -1.450 -0.975 0.234 RESID 37 (I): -0.857 ----- 0.414 0.177 -1.519 -0.078 RESID 38 (P): ----- ----- 1.157 -0.962 -1.942 ----- RESID 39 (M): -0.168 ----- -1.012 0.371 -0.497 -0.504 RESID 40 (F): -0.023 ----- 1.667 -0.163 -1.172 -0.207 RESID 41 (S): -0.729 ----- -0.439 0.699 ----- 0.240 RESID 42 (A): -1.598 ----- 0.229 -0.165 -1.401 0.209 RESID 44 (S): -0.850 ----- 1.340 -0.800 -0.153 -0.251 RESID 45 (E): 3.608 ----- 1.179 -0.120 -1.605 0.035 RESID 46 (G): 4.119 ----- 0.268 0.435 ----- 0.761 RESID 47 (A): -4.295 ----- 1.209 0.712 -0.049 -0.029 RESID 48 (T): -6.351 ----- 0.110 -0.136 0.261 0.664 RESID 49 (P): ----- ----- -1.551 0.499 -1.835 ----- RESID 50 (Q): -0.889 ----- 1.131 0.628 0.000 0.325 RESID 51 (D): 0.297 ----- -0.836 -0.042 0.197 0.290 RESID 52 (L): 0.601 ----- 0.142 -0.403 -2.255 -0.261 RESID 53 (N): 0.752 ----- 0.721 -0.578 -2.192 0.201 RESID 54 (T): 2.100 ----- 0.539 -0.110 -1.028 0.299 RESID 55 (M): 1.050 ----- 0.597 1.930 0.319 0.015 RESID 56 (L): 1.193 ----- -0.618 0.241 -1.210 0.485 RESID 57 (N): -1.293 ----- -0.757 -1.196 -0.853 -0.232 RESID 58 (T): -3.676 ----- -0.814 -2.116 -0.302 -0.292 RESID 59 (V): 4.842 ----- -0.538 2.116 -0.426 -0.295 RESID 60 (G): 2.279 ----- -0.752 -2.391 ----- 0.707 RESID 61 (G): 1.028 ----- -1.428 -0.920 ----- -0.060 RESID 62 (H): -3.873 ----- ----- -0.351 0.332 0.596 RESID 63 (Q): -4.192 ----- 1.640 0.772 -1.156 0.333 RESID 64 (A): -1.519 ----- 1.552 -0.179 -1.145 0.182 RESID 65 (A): 1.515 ----- 0.240 -0.482 -0.992 -0.108 RESID 66 (M): -3.066 ----- 1.373 -2.800 -2.902 -0.190 RESID 67 (Q): 0.975 ----- -0.083 -0.741 -1.791 0.015 RESID 68 (M): 1.489 ----- 0.628 0.897 -0.275 -0.181 RESID 69 (L): 3.210 ----- -0.483 0.493 -0.450 -0.204 RESID 70 (K): -0.898 ----- 0.191 -0.982 -1.514 -0.091 RESID 71 (E): 1.087 ----- 0.133 -0.285 -1.164 0.200 RESID 72 (T): 0.880 ----- -0.381 -0.087 -0.313 0.040 RESID 73 (I): 0.724 ----- -0.672 0.298 -0.865 -0.290 RESID 74 (N): -0.782 ----- 1.019 -0.790 -1.305 -0.341 RESID 75 (E): 1.954 ----- 0.628 -0.331 -0.933 0.045 RESID 76 (E): 1.573 ----- 0.871 -0.733 -2.336 -0.038 RESID 77 (A): 3.029 ----- -0.683 -0.425 -1.337 0.312 RESID 78 (A): -0.858 ----- 2.112 -0.849 -1.440 -0.253 RESID 79 (E): 1.759 ----- 0.131 -0.737 -1.701 0.104 RESID 80 (W): -0.349 ----- 1.499 0.806 -0.806 -0.273 RESID 81 (D): 1.143 ----- 0.145 0.251 -1.479 0.040 RESID 82 (R): 2.510 ----- -0.300 0.168 -0.669 0.366 RESID 83 (L): -0.245 ----- -0.492 -1.738 -0.921 -0.220 RESID 84 (H): 1.851 ----- ----- -0.032 -2.230 -0.266 RESID 85 (P): ----- ----- 0.451 0.195 -1.318 ----- RESID 86 (V): -2.225 ----- 0.755 -1.508 -0.330 -0.157 RESID 87 (H): -0.329 ----- ----- 0.270 -1.446 0.212 RESID 88 (A): -0.745 ----- -0.383 -0.709 -1.084 -0.105 RESID 89 (G): -0.018 ----- -1.661 -0.127 ----- -0.318 RESID 90 (P): ----- ----- 0.605 0.073 -1.199 ----- RESID 91 (I): 0.080 ----- -0.349 -0.059 -0.191 0.040 RESID 92 (A): 0.154 ----- -1.898 -0.864 -1.447 -0.102 RESID 93 (P): ----- ----- 0.985 -0.876 -1.246 ----- RESID 94 (G): 8.574 ----- 0.319 -0.047 ----- 0.476 RESID 95 (Q): 1.507 ----- 0.065 -0.190 -2.542 -0.104 RESID 96 (M): 1.162 ----- 0.679 0.300 -1.413 0.008 RESID 97 (R): -1.947 ----- -0.694 -1.516 -1.639 0.191 RESID 98 (E): -0.492 ----- -1.097 -1.409 -0.947 -0.199 RESID 99 (P): ----- ----- 1.212 0.260 ----- ----- RESID 100 (R): 0.798 ----- 0.240 -2.105 -3.018 1.069 RESID 101 (G): 8.434 ----- 0.029 0.494 ----- 2.301 RESID 102 (S): -0.507 ----- 1.023 -0.833 -0.932 0.773 RESID 103 (D): -0.421 ----- 1.683 -0.668 0.241 -0.037 RESID 104 (I): 7.072 ----- -3.795 1.300 -1.704 -0.084 RESID 105 (A): -5.691 ----- -0.325 -1.534 -1.546 -0.644 RESID 106 (G): -4.211 ----- -1.656 -0.910 ----- -0.447 RESID 107 (T): -1.884 ----- 1.189 -1.678 -0.721 0.324 RESID 108 (T): -5.276 ----- -0.823 -0.991 -1.008 -0.550 RESID 109 (S): -4.645 ----- 0.616 -3.045 0.763 -0.731 RESID 110 (T): -1.704 ----- 0.348 -1.496 0.535 0.234 RESID 111 (L): -0.125 ----- -0.041 -1.042 -1.206 0.213 RESID 112 (Q): -0.548 ----- 0.917 -0.129 -0.931 -0.637 RESID 113 (E): 1.442 ----- -1.277 -0.965 -0.768 -0.057 RESID 114 (Q): -1.206 ----- -0.408 0.095 -2.001 -0.240 RESID 115 (I): -1.596 ----- 1.389 0.197 -0.457 -0.078 RESID 116 (G): 3.071 ----- 0.455 -0.051 ----- -0.036 RESID 117 (W): 0.807 ----- 0.743 2.846 -2.646 0.370 RESID 118 (M): -1.411 ----- -0.105 1.520 1.504 0.150 RESID 119 (T): -8.071 ----- -0.926 -0.567 0.327 -0.008 RESID 120 (H): 2.281 ----- ----- -0.096 -2.977 -0.587 RESID 121 (N): -0.691 ----- -1.293 -2.408 0.668 -0.476 RESID 123 (P): ----- ----- 1.216 0.492 -0.453 ----- RESID 124 (I): 0.711 ----- 1.550 0.551 -1.131 -0.393 RESID 125 (P): ----- ----- -0.574 0.402 -2.029 ----- RESID 126 (V): -2.461 ----- -0.672 -0.460 -0.929 0.918 RESID 127 (G): -1.660 ----- -1.007 -0.530 ----- -0.892 RESID 128 (E): -0.216 ----- 0.776 -1.379 -0.985 0.023 RESID 129 (I): 1.587 ----- -1.365 1.507 0.607 -0.051 RESID 130 (Y): -2.924 ----- 0.908 -5.092 -1.950 -0.536 RESID 131 (K): -2.530 ----- -1.100 0.162 -1.077 0.059 RESID 132 (R): -0.827 ----- 0.143 0.000 -1.574 -0.400 RESID 133 (W): 2.949 ----- -0.418 -0.893 0.069 0.279 RESID 134 (I): -0.365 ----- -0.075 -0.834 -0.576 0.439 RESID 135 (I): 1.346 ----- 0.385 0.205 -1.072 0.616 RESID 136 (L): 2.640 ----- 1.400 -0.419 -0.863 -0.072 RESID 137 (G): 0.975 ----- -0.721 0.014 ----- 0.019 RESID 138 (L): -0.260 ----- 0.389 0.541 0.044 1.060 RESID 139 (N): -0.112 ----- 0.085 0.043 0.322 0.270 RESID 140 (K): -0.883 ----- -0.174 0.132 -0.793 -0.051 RESID 141 (I): 0.790 ----- 0.414 -0.571 -0.717 -0.060 RESID 142 (V): -0.225 ----- 1.223 -0.614 -0.426 0.092 RESID 143 (R): -1.531 ----- -0.166 -0.326 -0.699 -0.510 RESID 144 (M): -0.918 ----- -0.795 0.211 -0.519 0.032 RESID 145 (Y): -3.046 ----- -0.470 -1.736 -0.715 0.045 RESID 146 (S): 4.082 ----- ----- 0.361 -0.885 0.096 RESID 147 (P): ----- ----- 1.236 -0.212 -1.323 ----- RESID 148 (T): 1.844 ----- 1.210 -0.608 0.661 -0.127 RESID 149 (S): 2.216 ----- 1.842 -0.141 -1.409 0.586 RESID 150 (I): -0.956 ----- -1.616 -1.283 -0.581 -0.212 RESID 151 (L): 0.540 ----- -0.077 -0.787 -0.730 -0.114 RESID 152 (D): 0.037 ----- 0.220 0.259 -0.468 -0.100 RESID 153 (I): -0.367 ----- -0.943 -1.368 -1.541 -0.071 RESID 154 (R): -1.851 ----- 0.675 0.059 -0.802 0.303 RESID 155 (Q): 1.937 ----- 0.852 -0.771 -2.659 -0.003 RESID 156 (G): 3.364 ----- -1.390 1.266 ----- 0.848 RESID 157 (P): ----- ----- -0.144 0.559 -2.291 ----- RESID 158 (K): -0.418 ----- -0.068 -1.669 -1.495 0.395 RESID 159 (E): 3.914 ----- -0.263 -0.530 0.656 -0.603 RESID 160 (P): ----- ----- 0.612 -0.231 -0.574 ----- RESID 161 (F): 3.436 ----- -0.202 0.828 -1.336 0.273 RESID 162 (R): -1.352 ----- -0.181 0.740 0.235 0.578 RESID 163 (D): -1.349 ----- 0.603 -0.134 -1.356 -0.840 RESID 164 (Y): 2.941 ----- -1.787 -1.866 -0.882 -0.078 RESID 165 (V): 1.484 ----- -0.064 -0.926 -0.540 0.184 RESID 166 (D): -1.739 ----- 0.070 -0.174 0.308 -0.351 RESID 167 (R): -0.925 ----- 0.692 0.878 0.040 -0.126 RESID 168 (F): 4.202 ----- 0.094 -0.446 -0.399 0.420 RESID 169 (Y): -3.380 ----- 1.465 0.656 -2.046 -0.234 RESID 170 (K): 1.593 ----- 0.464 -0.525 -0.881 -0.209 RESID 171 (T): 0.290 ----- -0.581 -0.181 -0.944 -0.271 RESID 172 (L): 1.019 ----- -0.060 -0.398 -0.593 -0.122 RESID 173 (R): -2.201 ----- -0.052 -0.445 -0.627 -0.062 RESID 174 (A): 1.816 ----- 1.439 0.927 -1.250 0.145 RESID 175 (E): -0.989 ----- ----- 1.355 -1.474 0.553 RESID 176 (Q): ----- ----- 1.416 0.497 0.015 ----- RESID 177 (A): -2.808 ----- 2.068 1.411 -2.768 0.002 RESID 178 (S): -0.431 ----- -1.522 0.323 -1.000 -0.226 RESID 179 (Q): -1.359 ----- ----- -2.215 0.061 -0.457 RESID 182 (K): ----- ----- -1.841 ----- ----- ----- RESID 183 (N): 0.404 ----- -1.874 -3.197 -0.181 -0.014 RESID 184 (A): 1.279 ----- -0.873 -1.607 -0.314 0.430 RESID 185 (A): 1.049 ----- -0.405 -2.416 -0.928 0.308 RESID 186 (T): 1.430 ----- -0.818 -2.236 -0.434 0.052 RESID 187 (E): 2.156 ----- 0.380 0.403 -1.512 0.262 RESID 188 (T): 0.081 ----- 0.799 1.086 -1.943 -0.419 RESID 189 (L): -0.940 ----- -1.577 -1.136 -0.118 -0.238 RESID 190 (L): -0.864 ----- 2.361 -0.766 -0.564 -0.164 RESID 191 (V): 1.672 ----- -1.294 -0.321 -0.772 -0.082 RESID 192 (Q): -2.231 ----- 0.558 -0.657 -0.948 -0.605 RESID 193 (N): 0.691 ----- 0.926 -0.554 -1.564 -0.622 RESID 194 (A): 2.255 ----- -0.415 -0.689 -1.748 -0.305 RESID 195 (N): 1.948 ----- -2.313 -0.726 -2.413 0.745 RESID 196 (P): ----- ----- 0.821 0.054 -0.583 ----- RESID 197 (D): -0.919 ----- 0.494 0.307 -0.048 -0.988 RESID 198 (C): -2.926 ----- 0.464 1.385 -1.230 -0.644 RESID 199 (K): 1.203 ----- -0.336 0.900 -0.939 0.857 RESID 200 (T): 0.664 ----- -0.130 0.449 -0.113 -0.191 RESID 201 (I): 0.994 ----- 0.115 -0.005 -0.588 -0.343 RESID 202 (L): -1.208 ----- 1.710 -0.627 -0.448 -0.084 RESID 203 (K): 0.783 ----- 1.244 0.344 -1.845 -0.065 RESID 204 (A): -0.799 ----- 1.242 1.202 -1.836 -0.323 RESID 205 (L): -2.277 ----- 0.850 1.127 -1.708 0.138 RESID 206 (G): -2.989 ----- -3.051 -0.517 ----- -0.980 RESID 207 (P): ----- ----- 0.496 -0.906 -1.161 ----- RESID 208 (G): 2.985 ----- 0.972 0.462 ----- 0.367 RESID 209 (A): -1.919 ----- 0.716 -0.390 -0.480 -0.824 RESID 210 (T): -1.187 ----- -0.089 -0.790 0.196 0.558 RESID 211 (L): -0.533 ----- 0.723 -0.694 -1.824 0.018 RESID 212 (E): -0.784 ----- 0.546 0.153 -0.970 -0.339 RESID 213 (E): 1.438 ----- 0.935 -0.293 -0.823 0.064 RESID 214 (M): 1.295 ----- -0.899 0.010 -0.486 0.001 RESID 215 (M): -2.007 ----- 1.587 0.255 -0.224 0.252 RESID 216 (T): 1.515 ----- -0.439 -0.639 -0.328 0.253 RESID 217 (A): -1.243 ----- 1.110 -0.083 -0.451 -0.209 RESID 218 (C): -4.009 ----- 1.247 1.472 -0.374 -0.442 RESID 219 (Q): 0.139 ----- 0.247 0.814 -1.027 0.003 RESID 220 (G): -3.626 ----- 0.625 -0.598 ----- -0.063 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 196 Average Difference: 0.041 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 206 Average Difference: -0.071 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 214 Average Difference: 0.289 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 196 Average Difference: 0.901 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 196 Average Difference: 0.005 +/- 0.425 ppm ############################################################################ For conformer 65: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.119 4.672 RESID 2 (I): C 175.063 175.063 174.709 0.354 RESID 2 (I): CA 60.065 60.065 59.796 0.269 RESID 2 (I): CB 36.867 36.867 41.193 -4.326 RESID 2 (I): H 8.831 8.831 8.024 0.807 RESID 3 (V): N 123.354 123.354 123.756 -0.402 RESID 3 (V): C 173.617 173.617 173.924 -0.307 RESID 3 (V): CA 58.823 58.823 60.760 -1.937 RESID 3 (V): CB 34.329 34.329 36.459 -2.130 RESID 3 (V): H 8.860 8.860 8.959 -0.099 RESID 4 (Q): N 122.481 122.481 121.779 0.702 RESID 4 (Q): C 176.888 176.888 175.866 1.022 RESID 4 (Q): CA 54.550 54.550 54.407 0.143 RESID 4 (Q): CB 29.830 29.830 30.639 -0.809 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.960 0.987 RESID 5 (N): C 177.119 177.119 177.094 0.025 RESID 5 (N): CA 50.735 50.735 54.169 -3.434 RESID 5 (N): CB 38.044 38.044 38.967 -0.923 RESID 5 (N): H 8.826 8.826 8.788 0.038 RESID 6 (L): N 119.183 119.183 122.087 -2.904 RESID 6 (L): C 178.117 178.117 176.839 1.278 RESID 6 (L): CA 56.988 56.988 57.235 -0.247 RESID 6 (L): CB 40.486 40.486 41.914 -1.428 RESID 6 (L): H 8.105 8.105 8.556 -0.451 RESID 7 (Q): N 116.388 116.388 117.974 -1.586 RESID 7 (Q): C 176.227 176.227 176.274 -0.047 RESID 7 (Q): CA 55.791 55.791 55.586 0.205 RESID 7 (Q): CB 27.704 27.704 28.360 -0.656 RESID 7 (Q): H 7.501 7.501 7.951 -0.450 RESID 8 (G): N 108.183 108.183 107.573 0.610 RESID 8 (G): C 174.173 174.173 173.926 0.247 RESID 8 (G): CA 45.064 45.064 45.123 -0.059 RESID 8 (G): H 8.026 8.026 7.549 0.477 RESID 9 (Q): N 120.487 120.487 119.490 0.997 RESID 9 (Q): C 175.131 175.131 175.444 -0.313 RESID 9 (Q): CA 53.886 53.886 55.094 -1.208 RESID 9 (Q): CB 28.735 28.735 29.409 -0.674 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.681 -1.471 RESID 10 (M): C 175.932 175.932 175.994 -0.062 RESID 10 (M): CA 53.785 53.785 54.236 -0.451 RESID 10 (M): CB 30.347 30.347 30.920 -0.573 RESID 10 (M): H 8.400 8.400 8.608 -0.208 RESID 11 (V): N 120.416 120.416 123.803 -3.387 RESID 11 (V): C 174.205 174.205 174.218 -0.013 RESID 11 (V): CA 59.235 59.235 58.965 0.270 RESID 11 (V): CB 34.596 34.596 36.260 -1.664 RESID 11 (V): H 9.040 9.040 8.984 0.056 RESID 12 (H): N 121.909 121.909 123.400 -1.491 RESID 12 (H): CA 56.870 56.870 55.540 1.330 RESID 12 (H): CB 31.668 31.668 30.771 0.897 RESID 12 (H): H 8.642 8.642 8.466 0.176 RESID 13 (Q): N 126.082 126.082 127.020 -0.938 RESID 13 (Q): C 173.720 173.720 173.526 0.194 RESID 13 (Q): CA 53.626 53.626 53.863 -0.237 RESID 13 (Q): CB 31.475 31.475 30.817 0.658 RESID 13 (Q): H 7.896 7.896 7.818 0.078 RESID 14 (A): N 125.781 125.781 128.188 -2.407 RESID 14 (A): C 178.131 178.131 177.925 0.206 RESID 14 (A): CA 51.739 51.739 52.358 -0.619 RESID 14 (A): CB 18.009 18.009 19.507 -1.498 RESID 14 (A): H 8.247 8.247 8.151 0.096 RESID 15 (I): N 121.877 121.877 122.233 -0.356 RESID 15 (I): C 174.650 174.650 176.528 -1.878 RESID 15 (I): CA 61.603 61.603 61.882 -0.279 RESID 15 (I): CB 37.613 37.613 38.289 -0.676 RESID 15 (I): H 8.202 8.202 8.484 -0.282 RESID 16 (S): N 123.697 123.697 122.503 1.194 RESID 16 (S): C 174.298 174.298 174.310 -0.012 RESID 16 (S): CA 55.836 55.836 56.705 -0.869 RESID 16 (S): CB 63.057 63.057 64.235 -1.178 RESID 16 (S): H 8.384 8.384 8.411 -0.027 RESID 17 (P): C 178.827 178.827 178.080 0.747 RESID 17 (P): CA 64.869 64.869 65.118 -0.249 RESID 17 (P): CB 31.142 31.142 31.835 -0.693 RESID 18 (R): N 116.504 116.504 116.642 -0.138 RESID 18 (R): C 179.351 179.351 178.443 0.908 RESID 18 (R): CA 58.833 58.833 59.916 -1.083 RESID 18 (R): CB 28.926 28.926 30.049 -1.123 RESID 18 (R): H 7.897 7.897 7.644 0.253 RESID 19 (T): N 119.908 119.908 118.615 1.293 RESID 19 (T): C 175.817 175.817 176.559 -0.742 RESID 19 (T): CA 65.762 65.762 66.738 -0.976 RESID 19 (T): CB 67.762 67.762 68.510 -0.748 RESID 19 (T): H 7.618 7.618 7.368 0.250 RESID 20 (L): N 121.346 121.346 121.308 0.038 RESID 20 (L): C 178.591 178.591 178.884 -0.293 RESID 20 (L): CA 57.830 57.830 58.595 -0.765 RESID 20 (L): CB 40.426 40.426 41.699 -1.273 RESID 20 (L): H 7.956 7.956 8.417 -0.461 RESID 21 (N): N 116.331 116.331 117.604 -1.273 RESID 21 (N): C 177.526 177.526 177.625 -0.099 RESID 21 (N): CA 55.679 55.679 56.666 -0.987 RESID 21 (N): CB 37.657 37.657 38.174 -0.517 RESID 21 (N): H 8.517 8.517 8.335 0.182 RESID 22 (A): N 122.526 122.526 123.728 -1.202 RESID 22 (A): CA 54.428 54.428 55.115 -0.687 RESID 22 (A): CB 17.409 17.409 18.136 -0.727 RESID 22 (A): H 7.702 7.702 8.035 -0.333 RESID 23 (W): C 175.906 175.906 177.685 -1.779 RESID 23 (W): CA 58.122 58.122 60.234 -2.112 RESID 23 (W): CB 29.341 29.341 29.840 -0.499 RESID 24 (V): N 118.480 118.480 118.372 0.108 RESID 24 (V): C 178.306 178.306 177.878 0.428 RESID 24 (V): CA 66.097 66.097 66.078 0.019 RESID 24 (V): CB 30.675 30.675 31.214 -0.539 RESID 24 (V): H 8.221 8.221 8.132 0.089 RESID 25 (K): N 118.035 118.035 121.484 -3.449 RESID 25 (K): C 178.704 178.704 178.643 0.061 RESID 25 (K): CA 58.386 58.386 59.419 -1.033 RESID 25 (K): CB 30.792 30.792 32.326 -1.534 RESID 25 (K): H 7.698 7.698 7.517 0.181 RESID 26 (V): C 177.469 177.469 177.816 -0.347 RESID 26 (V): CA 65.601 65.601 66.766 -1.165 RESID 27 (V): N 120.533 120.533 118.881 1.652 RESID 27 (V): C 179.017 179.017 177.757 1.260 RESID 27 (V): CA 65.302 65.302 66.130 -0.828 RESID 27 (V): CB 29.846 29.846 30.750 -0.904 RESID 27 (V): H 7.246 7.246 7.385 -0.139 RESID 28 (E): N 119.999 119.999 118.983 1.016 RESID 28 (E): C 178.548 178.548 179.176 -0.628 RESID 28 (E): CA 58.829 58.829 59.319 -0.490 RESID 28 (E): CB 28.996 28.996 29.534 -0.538 RESID 28 (E): H 8.163 8.163 7.554 0.609 RESID 29 (E): N 116.358 116.358 118.477 -2.119 RESID 29 (E): C 178.425 178.425 178.767 -0.342 RESID 29 (E): CA 58.042 58.042 58.100 -0.058 RESID 29 (E): CB 29.953 29.953 30.302 -0.349 RESID 29 (E): H 8.002 8.002 8.023 -0.021 RESID 30 (K): N 115.943 115.943 120.035 -4.092 RESID 30 (K): C 176.723 176.723 175.722 1.001 RESID 30 (K): CA 54.979 54.979 54.040 0.939 RESID 30 (K): CB 31.428 31.428 29.863 1.565 RESID 30 (K): H 8.310 8.310 8.303 0.007 RESID 31 (A): N 123.665 123.665 123.585 0.080 RESID 31 (A): C 174.015 174.015 177.016 -3.001 RESID 31 (A): CA 52.642 52.642 54.641 -1.999 RESID 31 (A): CB 16.588 16.588 18.277 -1.689 RESID 31 (A): H 7.781 7.781 7.347 0.434 RESID 32 (F): N 113.862 113.862 113.688 0.174 RESID 32 (F): C 174.661 174.661 174.197 0.464 RESID 32 (F): CA 57.609 57.609 54.669 2.940 RESID 32 (F): CB 36.578 36.578 37.870 -1.292 RESID 32 (F): H 7.179 7.179 7.239 -0.060 RESID 33 (S): N 114.864 114.864 119.667 -4.803 RESID 33 (S): C 173.330 173.330 174.703 -1.373 RESID 33 (S): CA 56.575 56.575 56.342 0.234 RESID 33 (S): CB 62.710 62.710 62.801 -0.091 RESID 33 (S): H 7.105 7.105 7.398 -0.293 RESID 34 (P): C 178.587 178.587 178.412 0.175 RESID 34 (P): CA 65.758 65.758 65.410 0.348 RESID 34 (P): CB 30.853 30.853 31.853 -1.000 RESID 35 (E): N 116.240 116.240 116.934 -0.694 RESID 35 (E): C 177.344 177.344 178.783 -1.439 RESID 35 (E): CA 58.325 58.325 59.035 -0.710 RESID 35 (E): CB 28.896 28.896 28.686 0.210 RESID 35 (E): H 8.506 8.506 8.780 -0.274 RESID 36 (V): N 117.206 117.206 119.758 -2.552 RESID 36 (V): C 176.812 176.812 177.987 -1.175 RESID 36 (V): CA 64.643 64.643 66.127 -1.484 RESID 36 (V): CB 30.708 30.708 31.239 -0.531 RESID 36 (V): H 8.179 8.179 8.005 0.174 RESID 37 (I): N 119.576 119.576 120.520 -0.944 RESID 37 (I): C 175.364 175.364 174.959 0.405 RESID 37 (I): CA 67.294 67.294 67.253 0.041 RESID 37 (I): CB 34.031 34.031 35.462 -1.431 RESID 37 (I): H 7.438 7.438 7.519 -0.080 RESID 38 (P): C 180.208 180.208 178.795 1.413 RESID 38 (P): CA 64.991 64.991 66.066 -1.075 RESID 38 (P): CB 29.647 29.647 31.419 -1.772 RESID 39 (M): N 116.413 116.413 117.808 -1.395 RESID 39 (M): C 177.328 177.328 178.086 -0.758 RESID 39 (M): CA 57.774 57.774 57.898 -0.124 RESID 39 (M): CB 31.107 31.107 32.351 -1.244 RESID 39 (M): H 7.024 7.024 7.578 -0.554 RESID 40 (F): N 120.989 120.989 120.250 0.739 RESID 40 (F): C 178.739 178.739 177.264 1.475 RESID 40 (F): CA 61.458 61.458 61.576 -0.118 RESID 40 (F): CB 37.571 37.571 38.733 -1.162 RESID 40 (F): H 8.736 8.736 8.908 -0.172 RESID 41 (S): N 114.834 114.834 114.601 0.233 RESID 41 (S): C 175.784 175.784 175.442 0.342 RESID 41 (S): CA 61.979 61.979 60.840 1.139 RESID 41 (S): H 8.329 8.329 7.997 0.332 RESID 42 (A): N 122.458 122.458 122.740 -0.282 RESID 42 (A): C 180.324 180.324 180.214 0.110 RESID 42 (A): CA 54.372 54.372 54.649 -0.277 RESID 42 (A): CB 17.418 17.418 18.880 -1.462 RESID 42 (A): H 7.710 7.710 7.432 0.278 RESID 44 (S): N 109.668 109.668 109.392 0.276 RESID 44 (S): C 174.789 174.789 174.254 0.535 RESID 44 (S): CA 57.032 57.032 57.056 -0.024 RESID 44 (S): CB 62.801 62.801 63.005 -0.205 RESID 44 (S): H 7.079 7.079 7.290 -0.211 RESID 45 (E): N 125.622 125.622 123.653 1.969 RESID 45 (E): C 178.227 178.227 177.673 0.554 RESID 45 (E): CA 57.752 57.752 57.543 0.209 RESID 45 (E): CB 28.288 28.288 29.536 -1.248 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.266 3.562 RESID 46 (G): C 174.318 174.318 173.767 0.551 RESID 46 (G): CA 45.438 45.438 45.267 0.171 RESID 46 (G): H 9.212 9.212 8.572 0.640 RESID 47 (A): N 120.284 120.284 124.902 -4.618 RESID 47 (A): C 178.457 178.457 177.293 1.164 RESID 47 (A): CA 52.699 52.699 52.031 0.668 RESID 47 (A): CB 19.291 19.291 19.432 -0.141 RESID 47 (A): H 7.416 7.416 7.509 -0.093 RESID 48 (T): N 109.449 109.449 115.966 -6.517 RESID 48 (T): C 174.625 174.625 174.723 -0.098 RESID 48 (T): CA 59.499 59.499 60.306 -0.807 RESID 48 (T): CB 68.913 68.913 68.453 0.461 RESID 48 (T): H 8.718 8.718 8.037 0.681 RESID 49 (P): C 176.943 176.943 178.470 -1.527 RESID 49 (P): CA 66.751 66.751 66.326 0.425 RESID 49 (P): CB 29.736 29.736 31.637 -1.901 RESID 50 (Q): N 116.424 116.424 117.441 -1.017 RESID 50 (Q): C 178.919 178.919 177.874 1.045 RESID 50 (Q): CA 59.693 59.693 59.117 0.576 RESID 50 (Q): CB 28.084 28.084 28.025 0.059 RESID 50 (Q): H 8.342 8.342 8.034 0.308 RESID 51 (D): N 120.826 120.826 120.814 0.012 RESID 51 (D): C 178.224 178.224 179.031 -0.807 RESID 51 (D): CA 57.228 57.228 57.303 -0.075 RESID 51 (D): CB 40.617 40.617 40.454 0.163 RESID 51 (D): H 7.919 7.919 7.679 0.240 RESID 52 (L): N 120.317 120.317 120.059 0.258 RESID 52 (L): C 178.982 178.982 179.080 -0.098 RESID 52 (L): CA 57.690 57.690 57.987 -0.297 RESID 52 (L): CB 39.442 39.442 41.764 -2.322 RESID 52 (L): H 8.039 8.039 8.350 -0.311 RESID 53 (N): N 118.163 118.163 117.450 0.713 RESID 53 (N): C 178.149 178.149 177.604 0.545 RESID 53 (N): CA 56.040 56.040 56.200 -0.160 RESID 53 (N): CB 36.716 36.716 38.472 -1.756 RESID 53 (N): H 8.595 8.595 8.370 0.225 RESID 54 (T): N 120.183 120.183 118.010 2.173 RESID 54 (T): C 177.093 177.093 176.874 0.219 RESID 54 (T): CA 66.747 66.747 66.814 -0.067 RESID 54 (T): CB 67.605 67.605 68.790 -1.185 RESID 54 (T): H 8.362 8.362 7.999 0.363 RESID 55 (M): N 120.374 120.374 120.234 0.140 RESID 55 (M): C 179.477 179.477 179.393 0.084 RESID 55 (M): CA 59.922 59.922 59.559 0.363 RESID 55 (M): CB 32.091 32.091 32.538 -0.447 RESID 55 (M): H 7.905 7.905 7.985 -0.080 RESID 56 (L): N 121.034 121.034 120.982 0.052 RESID 56 (L): C 178.977 178.977 179.086 -0.109 RESID 56 (L): CA 57.690 57.690 58.160 -0.470 RESID 56 (L): CB 40.223 40.223 41.425 -1.202 RESID 56 (L): H 8.525 8.525 8.061 0.464 RESID 57 (N): N 116.447 116.447 117.478 -1.031 RESID 57 (N): C 177.102 177.102 177.318 -0.216 RESID 57 (N): CA 54.773 54.773 56.332 -1.559 RESID 57 (N): CB 37.490 37.490 38.653 -1.163 RESID 57 (N): H 8.375 8.375 8.555 -0.180 RESID 58 (T): N 111.724 111.724 115.005 -3.281 RESID 58 (T): C 174.958 174.958 175.921 -0.963 RESID 58 (T): CA 63.653 63.653 65.279 -1.626 RESID 58 (T): CB 68.986 68.986 69.135 -0.149 RESID 58 (T): H 7.483 7.483 7.824 -0.341 RESID 59 (V): N 120.153 120.153 115.087 5.066 RESID 59 (V): C 175.994 175.994 176.980 -0.986 RESID 59 (V): CA 62.564 62.564 60.498 2.066 RESID 59 (V): CB 30.523 30.523 31.781 -1.258 RESID 59 (V): H 7.307 7.307 7.500 -0.193 RESID 60 (G): N 113.309 113.309 110.664 2.645 RESID 60 (G): C 174.472 174.472 175.315 -0.843 RESID 60 (G): CA 44.892 44.892 47.254 -2.362 RESID 60 (G): H 8.197 8.197 7.552 0.645 RESID 61 (G): N 108.981 108.981 108.470 0.511 RESID 61 (G): C 173.931 173.931 175.413 -1.482 RESID 61 (G): CA 44.938 44.938 46.025 -1.087 RESID 61 (G): H 8.205 8.205 8.385 -0.180 RESID 62 (H): N 119.423 119.423 122.279 -2.856 RESID 62 (H): CA 55.375 55.375 56.053 -0.678 RESID 62 (H): CB 28.338 28.338 27.864 0.474 RESID 62 (H): H 8.249 8.249 7.803 0.446 RESID 63 (Q): N 120.112 120.112 124.998 -4.886 RESID 63 (Q): C 178.619 178.619 177.564 1.055 RESID 63 (Q): CA 60.016 60.016 59.656 0.360 RESID 63 (Q): CB 27.470 27.470 28.975 -1.505 RESID 63 (Q): H 8.312 8.312 7.943 0.369 RESID 64 (A): N 122.070 122.070 122.006 0.064 RESID 64 (A): C 180.645 180.645 179.313 1.332 RESID 64 (A): CA 54.363 54.363 54.950 -0.587 RESID 64 (A): CB 16.830 16.830 18.000 -1.170 RESID 64 (A): H 8.646 8.646 8.496 0.150 RESID 65 (A): N 122.101 122.101 121.891 0.210 RESID 65 (A): C 179.165 179.165 179.234 -0.069 RESID 65 (A): CA 54.323 54.323 54.923 -0.600 RESID 65 (A): CB 17.403 17.403 18.460 -1.057 RESID 65 (A): H 7.938 7.938 8.264 -0.326 RESID 66 (M): N 115.922 115.922 118.967 -3.045 RESID 66 (M): C 179.437 179.437 178.045 1.392 RESID 66 (M): CA 56.210 56.210 58.982 -2.772 RESID 66 (M): CB 29.680 29.680 32.562 -2.882 RESID 66 (M): H 8.328 8.328 8.485 -0.157 RESID 67 (Q): N 120.598 120.598 119.616 0.982 RESID 67 (Q): C 178.374 178.374 178.454 -0.080 RESID 67 (Q): CA 58.420 58.420 59.145 -0.725 RESID 67 (Q): CB 26.882 26.882 28.672 -1.790 RESID 67 (Q): H 8.174 8.174 8.152 0.022 RESID 68 (M): N 119.693 119.693 118.697 0.996 RESID 68 (M): C 179.669 179.669 178.939 0.730 RESID 68 (M): CA 58.406 58.406 57.683 0.723 RESID 68 (M): CB 31.717 31.717 31.873 -0.157 RESID 68 (M): H 7.557 7.557 7.746 -0.189 RESID 69 (L): N 123.248 123.248 120.057 3.191 RESID 69 (L): C 178.454 178.454 178.931 -0.477 RESID 69 (L): CA 58.521 58.521 58.019 0.502 RESID 69 (L): CB 40.712 40.712 41.155 -0.443 RESID 69 (L): H 8.287 8.287 8.482 -0.195 RESID 70 (K): N 119.528 119.528 120.229 -0.701 RESID 70 (K): C 178.891 178.891 178.730 0.161 RESID 70 (K): CA 59.369 59.369 60.222 -0.853 RESID 70 (K): CB 30.800 30.800 32.261 -1.461 RESID 70 (K): H 8.306 8.306 8.355 -0.049 RESID 71 (E): N 119.059 119.059 117.736 1.323 RESID 71 (E): C 179.464 179.464 179.310 0.154 RESID 71 (E): CA 59.103 59.103 59.364 -0.261 RESID 71 (E): CB 28.395 28.395 29.321 -0.926 RESID 71 (E): H 8.163 8.163 7.935 0.228 RESID 72 (T): N 117.976 117.976 117.662 0.314 RESID 72 (T): C 175.916 175.916 176.437 -0.521 RESID 72 (T): CA 66.907 66.907 67.284 -0.377 RESID 72 (T): CB 68.163 68.163 68.763 -0.600 RESID 72 (T): H 7.794 7.794 7.736 0.058 RESID 73 (I): N 122.293 122.293 121.871 0.422 RESID 73 (I): C 176.844 176.844 177.546 -0.702 RESID 73 (I): CA 65.347 65.347 65.582 -0.235 RESID 73 (I): CB 37.020 37.020 37.935 -0.915 RESID 73 (I): H 8.260 8.260 8.512 -0.252 RESID 74 (N): N 116.956 116.956 117.668 -0.712 RESID 74 (N): C 178.642 178.642 177.480 1.162 RESID 74 (N): CA 55.588 55.588 56.553 -0.966 RESID 74 (N): CB 37.023 37.023 38.353 -1.330 RESID 74 (N): H 8.165 8.165 8.529 -0.364 RESID 75 (E): N 122.128 122.128 120.249 1.879 RESID 75 (E): C 179.549 179.549 178.694 0.855 RESID 75 (E): CA 58.896 58.896 59.138 -0.242 RESID 75 (E): CB 28.408 28.408 29.337 -0.929 RESID 75 (E): H 7.915 7.915 7.863 0.052 RESID 76 (E): N 120.857 120.857 118.709 2.148 RESID 76 (E): C 179.419 179.419 178.473 0.946 RESID 76 (E): CA 57.647 57.647 58.215 -0.569 RESID 76 (E): CB 26.078 26.078 28.272 -2.194 RESID 76 (E): H 8.090 8.090 8.108 -0.018 RESID 77 (A): N 124.318 124.318 121.297 3.021 RESID 77 (A): C 178.886 178.886 179.599 -0.713 RESID 77 (A): CA 54.437 54.437 54.867 -0.430 RESID 77 (A): CB 16.640 16.640 17.980 -1.340 RESID 77 (A): H 8.246 8.246 7.929 0.317 RESID 78 (A): N 119.667 119.667 120.613 -0.946 RESID 78 (A): C 181.374 181.374 179.608 1.766 RESID 78 (A): CA 54.261 54.261 54.768 -0.507 RESID 78 (A): CB 16.777 16.777 18.283 -1.506 RESID 78 (A): H 7.439 7.439 7.613 -0.174 RESID 79 (E): N 121.472 121.472 118.625 2.847 RESID 79 (E): C 178.435 178.435 178.527 -0.092 RESID 79 (E): CA 58.099 58.099 58.833 -0.734 RESID 79 (E): CB 28.086 28.086 29.364 -1.278 RESID 79 (E): H 7.696 7.696 7.688 0.008 RESID 80 (W): N 121.572 121.572 122.949 -1.377 RESID 80 (W): C 179.617 179.617 177.867 1.750 RESID 80 (W): CA 61.361 61.361 60.765 0.596 RESID 80 (W): CB 28.839 28.839 29.575 -0.736 RESID 80 (W): H 8.413 8.413 8.853 -0.440 RESID 81 (D): N 120.002 120.002 119.621 0.381 RESID 81 (D): C 178.558 178.558 178.124 0.434 RESID 81 (D): CA 57.136 57.136 56.819 0.317 RESID 81 (D): CB 38.951 38.951 40.473 -1.522 RESID 81 (D): H 8.161 8.161 8.193 -0.032 RESID 82 (R): N 121.010 121.010 119.020 1.990 RESID 82 (R): C 178.218 178.218 178.429 -0.211 RESID 82 (R): CA 58.773 58.773 58.123 0.650 RESID 82 (R): CB 29.605 29.605 29.963 -0.358 RESID 82 (R): H 7.766 7.766 7.345 0.421 RESID 83 (L): N 117.107 117.107 116.996 0.111 RESID 83 (L): C 176.303 176.303 176.684 -0.381 RESID 83 (L): CA 54.728 54.728 56.435 -1.707 RESID 83 (L): CB 41.570 41.570 42.483 -0.913 RESID 83 (L): H 7.525 7.525 7.686 -0.161 RESID 84 (H): N 117.358 117.358 115.615 1.743 RESID 84 (H): CA 52.667 52.667 52.665 0.002 RESID 84 (H): CB 26.492 26.492 28.603 -2.111 RESID 84 (H): H 7.603 7.603 7.672 -0.069 RESID 85 (P): C 177.121 177.121 176.710 0.411 RESID 85 (P): CA 62.693 62.693 62.451 0.242 RESID 85 (P): CB 30.970 30.970 32.231 -1.261 RESID 86 (V): N 121.059 121.059 120.059 1.000 RESID 86 (V): C 176.303 176.303 175.499 0.804 RESID 86 (V): CA 61.702 61.702 62.619 -0.917 RESID 86 (V): CB 31.957 31.957 32.129 -0.172 RESID 86 (V): H 8.126 8.126 8.265 -0.139 RESID 87 (H): N 125.415 125.415 125.633 -0.218 RESID 87 (H): CA 55.425 55.425 55.603 -0.178 RESID 87 (H): CB 29.192 29.192 30.942 -1.750 RESID 87 (H): H 8.746 8.746 8.494 0.252 RESID 88 (A): N 127.648 127.648 128.122 -0.474 RESID 88 (A): C 177.480 177.480 177.876 -0.396 RESID 88 (A): CA 51.855 51.855 52.543 -0.688 RESID 88 (A): CB 18.400 18.400 19.436 -1.036 RESID 88 (A): H 8.377 8.377 8.493 -0.116 RESID 89 (G): N 109.302 109.302 108.934 0.368 RESID 89 (G): C 171.236 171.236 172.899 -1.663 RESID 89 (G): CA 43.948 43.948 44.076 -0.128 RESID 89 (G): H 7.929 7.929 8.199 -0.270 RESID 90 (P): C 176.953 176.953 176.170 0.783 RESID 90 (P): CA 62.511 62.511 62.611 -0.100 RESID 90 (P): CB 31.228 31.228 32.490 -1.262 RESID 91 (I): N 122.181 122.181 122.097 0.084 RESID 91 (I): C 175.776 175.776 176.135 -0.359 RESID 91 (I): CA 59.711 59.711 59.758 -0.047 RESID 91 (I): CB 37.679 37.679 37.870 -0.190 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.623 0.123 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.054 50.054 50.919 -0.865 RESID 92 (A): CB 17.059 17.059 18.502 -1.443 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.450 -0.870 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.641 8.634 RESID 94 (G): C 174.269 174.269 174.091 0.178 RESID 94 (G): CA 44.895 44.895 44.950 -0.055 RESID 94 (G): H 8.610 8.610 8.108 0.502 RESID 95 (Q): N 120.052 120.052 118.613 1.439 RESID 95 (Q): C 175.195 175.195 175.135 0.060 RESID 95 (Q): CA 54.175 54.175 54.344 -0.169 RESID 95 (Q): CB 28.925 28.925 31.485 -2.560 RESID 95 (Q): H 7.785 7.785 7.877 -0.092 RESID 96 (M): N 121.572 121.572 120.276 1.296 RESID 96 (M): C 176.072 176.072 175.441 0.631 RESID 96 (M): CA 54.297 54.297 54.231 0.066 RESID 96 (M): CB 33.491 33.491 35.164 -1.673 RESID 96 (M): H 8.414 8.414 8.413 0.001 RESID 97 (R): N 123.907 123.907 126.881 -2.974 RESID 97 (R): C 174.875 174.875 175.850 -0.975 RESID 97 (R): CA 54.851 54.851 56.588 -1.737 RESID 97 (R): CB 29.102 29.102 31.459 -2.357 RESID 97 (R): H 8.664 8.664 8.588 0.076 RESID 98 (E): N 123.482 123.482 125.029 -1.547 RESID 98 (E): C 174.698 174.698 175.199 -0.501 RESID 98 (E): CA 53.830 53.830 54.858 -1.028 RESID 98 (E): CB 28.870 28.870 29.772 -0.902 RESID 98 (E): H 8.642 8.642 8.743 -0.101 RESID 99 (P): C 177.311 177.311 176.496 0.815 RESID 99 (P): CA 62.255 62.255 62.062 0.193 RESID 100 (R): N 122.208 122.208 120.433 1.775 RESID 100 (R): C 178.541 178.541 178.489 0.052 RESID 100 (R): CA 52.801 52.801 55.209 -2.409 RESID 100 (R): CB 29.642 29.642 31.891 -2.249 RESID 100 (R): H 9.697 9.697 8.726 0.971 RESID 101 (G): N 117.170 117.170 109.236 7.934 RESID 101 (G): C 176.082 176.082 176.070 0.012 RESID 101 (G): CA 48.020 48.020 47.356 0.664 RESID 101 (G): H 11.573 11.573 9.281 2.292 RESID 102 (S): N 115.094 115.094 115.545 -0.451 RESID 102 (S): C 176.937 176.937 175.814 1.123 RESID 102 (S): CA 60.434 60.434 61.143 -0.709 RESID 102 (S): CB 61.273 61.273 62.274 -1.001 RESID 102 (S): H 9.196 9.196 8.424 0.772 RESID 103 (D): N 123.328 123.328 123.777 -0.449 RESID 103 (D): C 179.792 179.792 178.048 1.744 RESID 103 (D): CA 56.436 56.436 57.025 -0.589 RESID 103 (D): CB 40.620 40.620 40.368 0.252 RESID 103 (D): H 7.310 7.310 7.337 -0.027 RESID 104 (I): N 126.102 126.102 119.008 7.094 RESID 104 (I): C 172.720 172.720 176.504 -3.784 RESID 104 (I): CA 65.307 65.307 63.979 1.328 RESID 104 (I): CB 35.733 35.733 37.412 -1.679 RESID 104 (I): H 7.372 7.372 7.412 -0.040 RESID 105 (A): N 112.554 112.554 118.229 -5.675 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.620 -1.520 RESID 105 (A): CB 17.583 17.583 19.128 -1.544 RESID 105 (A): H 6.904 6.904 7.534 -0.630 RESID 106 (G): N 102.538 102.538 106.882 -4.344 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.739 -0.812 RESID 106 (G): H 6.898 6.898 7.268 -0.370 RESID 107 (T): N 113.544 113.544 114.895 -1.351 RESID 107 (T): C 177.016 177.016 175.795 1.221 RESID 107 (T): CA 63.516 63.516 64.990 -1.474 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.924 0.239 RESID 108 (T): N 106.573 106.573 111.981 -5.408 RESID 108 (T): C 173.268 173.268 173.985 -0.717 RESID 108 (T): CA 60.605 60.605 61.761 -1.156 RESID 108 (T): CB 68.841 68.841 69.755 -0.914 RESID 108 (T): H 7.075 7.075 7.590 -0.515 RESID 109 (S): N 112.536 112.536 116.120 -3.584 RESID 109 (S): C 174.094 174.094 173.168 0.926 RESID 109 (S): CA 53.701 53.701 57.291 -3.590 RESID 109 (S): CB 65.895 65.895 64.700 1.195 RESID 109 (S): H 7.060 7.060 7.909 -0.849 RESID 110 (T): N 113.004 113.004 116.805 -3.801 RESID 110 (T): C 175.876 175.876 175.447 0.429 RESID 110 (T): CA 59.162 59.162 61.676 -2.514 RESID 110 (T): CB 70.769 70.769 70.245 0.524 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.251 -2.284 RESID 111 (L): C 178.174 178.174 178.146 0.028 RESID 111 (L): CA 56.860 56.860 58.122 -1.262 RESID 111 (L): CB 39.984 39.984 41.525 -1.540 RESID 111 (L): H 8.741 8.741 8.629 0.112 RESID 112 (Q): N 116.024 116.024 117.936 -1.912 RESID 112 (Q): C 179.694 179.694 178.193 1.501 RESID 112 (Q): CA 59.104 59.104 59.170 -0.067 RESID 112 (Q): CB 26.831 26.831 27.212 -0.381 RESID 112 (Q): H 8.081 8.081 8.781 -0.700 RESID 113 (E): N 121.141 121.141 118.647 2.494 RESID 113 (E): C 177.759 177.759 179.032 -1.273 RESID 113 (E): CA 58.358 58.358 59.318 -0.960 RESID 113 (E): CB 28.283 28.283 28.561 -0.278 RESID 113 (E): H 7.593 7.593 8.534 -0.941 RESID 114 (Q): N 118.198 118.198 119.638 -1.440 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.421 0.162 RESID 114 (Q): CB 26.944 26.944 28.898 -1.954 RESID 114 (Q): H 7.933 7.933 8.209 -0.276 RESID 115 (I): N 118.448 118.448 120.039 -1.591 RESID 115 (I): C 179.560 179.560 178.153 1.407 RESID 115 (I): CA 65.155 65.155 64.944 0.211 RESID 115 (I): CB 37.279 37.279 37.708 -0.429 RESID 115 (I): H 8.568 8.568 8.622 -0.054 RESID 116 (G): N 111.302 111.302 107.975 3.327 RESID 116 (G): C 176.050 176.050 176.778 -0.728 RESID 116 (G): CA 46.771 46.771 46.906 -0.135 RESID 116 (G): H 8.091 8.091 8.208 -0.117 RESID 117 (W): N 121.876 121.876 123.417 -1.541 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.720 1.901 RESID 117 (W): CB 26.857 26.857 29.311 -2.454 RESID 117 (W): H 8.199 8.199 8.038 0.161 RESID 118 (M): N 116.528 116.528 117.700 -1.172 RESID 118 (M): C 177.384 177.384 177.264 0.120 RESID 118 (M): CA 59.275 59.275 58.864 0.411 RESID 118 (M): CB 33.959 33.959 33.030 0.929 RESID 118 (M): H 8.442 8.442 8.348 0.094 RESID 119 (T): N 105.036 105.036 109.352 -4.316 RESID 119 (T): C 173.698 173.698 174.456 -0.758 RESID 119 (T): CA 60.667 60.667 61.459 -0.792 RESID 119 (T): CB 69.513 69.513 69.626 -0.113 RESID 119 (T): H 7.840 7.840 7.842 -0.002 RESID 120 (H): N 123.828 123.828 123.738 0.090 RESID 120 (H): CA 56.865 56.865 57.194 -0.329 RESID 120 (H): CB 28.064 28.064 31.156 -3.092 RESID 120 (H): H 7.160 7.160 7.748 -0.588 RESID 121 (N): N 119.862 119.862 120.735 -0.873 RESID 121 (N): C 172.676 172.676 174.033 -1.357 RESID 121 (N): CA 48.832 48.832 51.374 -2.542 RESID 121 (N): CB 39.097 39.097 38.446 0.651 RESID 121 (N): H 7.310 7.310 8.200 -0.890 RESID 123 (P): C 177.534 177.534 176.223 1.311 RESID 123 (P): CA 63.741 63.741 63.174 0.567 RESID 123 (P): CB 31.775 31.775 32.214 -0.439 RESID 124 (I): N 122.925 122.925 122.370 0.555 RESID 124 (I): C 176.283 176.283 174.699 1.584 RESID 124 (I): CA 58.730 58.730 57.978 0.752 RESID 124 (I): CB 37.233 37.233 38.350 -1.117 RESID 124 (I): H 8.174 8.174 8.548 -0.374 RESID 125 (P): C 176.868 176.868 176.961 -0.093 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 30.044 -2.262 RESID 126 (V): N 116.272 116.272 119.110 -2.838 RESID 126 (V): C 176.584 176.584 177.222 -0.638 RESID 126 (V): CA 65.369 65.369 65.537 -0.167 RESID 126 (V): CB 29.835 29.835 30.647 -0.812 RESID 126 (V): H 8.968 8.968 8.044 0.924 RESID 127 (G): N 106.453 106.453 108.305 -1.852 RESID 127 (G): C 174.703 174.703 175.639 -0.936 RESID 127 (G): CA 46.759 46.759 47.251 -0.492 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.050 -0.391 RESID 128 (E): C 179.564 179.564 178.802 0.762 RESID 128 (E): CA 57.803 57.803 58.978 -1.175 RESID 128 (E): CB 28.427 28.427 29.483 -1.056 RESID 128 (E): H 7.491 7.491 7.576 -0.085 RESID 129 (I): N 121.519 121.519 120.111 1.408 RESID 129 (I): C 176.160 176.160 177.337 -1.177 RESID 129 (I): CA 64.796 64.796 64.984 -0.188 RESID 129 (I): CB 37.048 37.048 37.614 -0.566 RESID 129 (I): H 7.994 7.994 7.950 0.044 RESID 130 (Y): N 117.160 117.160 119.489 -2.329 RESID 130 (Y): C 178.253 178.253 177.100 1.153 RESID 130 (Y): CA 55.169 55.169 59.858 -4.689 RESID 130 (Y): CB 35.832 35.832 37.805 -1.973 RESID 130 (Y): H 7.161 7.161 7.651 -0.490 RESID 131 (K): N 116.788 116.788 119.487 -2.699 RESID 131 (K): C 177.725 177.725 178.598 -0.873 RESID 131 (K): CA 59.987 59.987 59.775 0.212 RESID 131 (K): CB 31.065 31.065 32.160 -1.095 RESID 131 (K): H 7.892 7.892 7.823 0.069 RESID 132 (R): N 118.026 118.026 119.676 -1.650 RESID 132 (R): C 179.174 179.174 178.793 0.381 RESID 132 (R): CA 59.443 59.443 59.617 -0.174 RESID 132 (R): CB 28.352 28.352 30.042 -1.690 RESID 132 (R): H 7.443 7.443 7.777 -0.334 RESID 133 (W): N 122.221 122.221 118.570 3.651 RESID 133 (W): C 178.412 178.412 178.933 -0.521 RESID 133 (W): CA 57.964 57.964 58.908 -0.945 RESID 133 (W): CB 28.473 28.473 28.598 -0.125 RESID 133 (W): H 7.838 7.838 7.556 0.282 RESID 134 (I): N 119.651 119.651 120.001 -0.350 RESID 134 (I): C 178.206 178.206 178.270 -0.064 RESID 134 (I): CA 64.967 64.967 65.793 -0.826 RESID 134 (I): CB 36.899 36.899 37.471 -0.572 RESID 134 (I): H 8.356 8.356 7.918 0.438 RESID 135 (I): N 121.563 121.563 120.021 1.542 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.746 65.746 65.375 0.371 RESID 135 (I): CB 36.587 36.587 37.685 -1.098 RESID 135 (I): H 8.721 8.721 8.129 0.592 RESID 136 (L): N 122.910 122.910 120.910 2.000 RESID 136 (L): C 180.667 180.667 178.840 1.827 RESID 136 (L): CA 58.362 58.362 58.042 0.320 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.218 -0.023 RESID 137 (G): N 108.300 108.300 106.769 1.531 RESID 137 (G): C 175.559 175.559 176.139 -0.580 RESID 137 (G): CA 47.114 47.114 47.160 -0.046 RESID 137 (G): H 8.104 8.104 7.996 0.108 RESID 138 (L): N 123.101 123.101 122.554 0.547 RESID 138 (L): C 178.850 178.850 178.642 0.208 RESID 138 (L): CA 57.568 57.568 57.752 -0.184 RESID 138 (L): CB 40.986 40.986 41.583 -0.597 RESID 138 (L): H 9.333 9.333 8.331 1.002 RESID 139 (N): N 117.852 117.852 117.654 0.198 RESID 139 (N): C 177.742 177.742 177.362 0.380 RESID 139 (N): CA 56.533 56.533 56.528 0.005 RESID 139 (N): CB 38.540 38.540 38.355 0.185 RESID 139 (N): H 8.600 8.600 8.322 0.278 RESID 140 (K): N 119.693 119.693 120.546 -0.853 RESID 140 (K): C 178.941 178.941 179.067 -0.126 RESID 140 (K): CA 59.532 59.532 58.456 1.076 RESID 140 (K): CB 31.590 31.590 31.982 -0.392 RESID 140 (K): H 7.498 7.498 7.565 -0.067 RESID 141 (I): N 120.496 120.496 120.514 -0.018 RESID 141 (I): C 178.242 178.242 177.560 0.682 RESID 141 (I): CA 64.715 64.715 65.582 -0.867 RESID 141 (I): CB 37.361 37.361 38.075 -0.715 RESID 141 (I): H 7.830 7.830 7.848 -0.018 RESID 142 (V): N 118.907 118.907 120.995 -2.088 RESID 142 (V): C 178.837 178.837 177.940 0.897 RESID 142 (V): CA 65.073 65.073 65.971 -0.898 RESID 142 (V): CB 30.815 30.815 32.046 -1.231 RESID 142 (V): H 8.405 8.405 8.226 0.179 RESID 143 (R): N 118.053 118.053 117.577 0.476 RESID 143 (R): C 177.905 177.905 177.739 0.166 RESID 143 (R): CA 57.985 57.985 58.779 -0.794 RESID 143 (R): CB 29.022 29.022 30.533 -1.511 RESID 143 (R): H 7.497 7.497 7.918 -0.421 RESID 144 (M): N 117.938 117.938 117.375 0.563 RESID 144 (M): C 177.038 177.038 177.082 -0.044 RESID 144 (M): CA 57.002 57.002 57.351 -0.349 RESID 144 (M): CB 31.937 31.937 33.584 -1.647 RESID 144 (M): H 7.794 7.794 7.595 0.199 RESID 145 (Y): N 117.996 117.996 121.899 -3.903 RESID 145 (Y): C 175.823 175.823 174.517 1.306 RESID 145 (Y): CA 58.392 58.392 59.834 -1.442 RESID 145 (Y): CB 38.055 38.055 35.566 2.489 RESID 145 (Y): H 7.957 7.957 7.914 0.043 RESID 146 (S): N 117.703 117.703 117.857 -0.154 RESID 146 (S): CA 55.843 55.843 59.470 -3.627 RESID 146 (S): CB 62.819 62.819 63.192 -0.373 RESID 146 (S): H 7.816 7.816 8.130 -0.314 RESID 147 (P): C 177.307 177.307 176.052 1.255 RESID 147 (P): CA 62.982 62.982 63.775 -0.793 RESID 147 (P): CB 31.105 31.105 32.303 -1.198 RESID 148 (T): N 114.189 114.189 117.953 -3.764 RESID 148 (T): C 174.384 174.384 173.663 0.721 RESID 148 (T): CA 61.754 61.754 60.889 0.865 RESID 148 (T): CB 69.126 69.126 71.403 -2.277 RESID 148 (T): H 8.243 8.243 8.330 -0.087 RESID 149 (S): N 118.039 118.039 120.568 -2.529 RESID 149 (S): C 176.049 176.049 172.871 3.178 RESID 149 (S): CA 57.084 57.084 59.444 -2.361 RESID 149 (S): CB 63.773 63.773 62.567 1.206 RESID 149 (S): H 8.209 8.209 8.723 -0.514 RESID 150 (I): N 123.218 123.218 121.613 1.605 RESID 150 (I): C 175.838 175.838 175.407 0.431 RESID 150 (I): CA 61.409 61.409 62.756 -1.347 RESID 150 (I): CB 37.304 37.304 37.751 -0.447 RESID 150 (I): H 8.462 8.462 8.103 0.359 RESID 151 (L): N 120.025 120.025 123.951 -3.926 RESID 151 (L): C 177.716 177.716 176.405 1.311 RESID 151 (L): CA 56.064 56.064 57.653 -1.589 RESID 151 (L): CB 40.557 40.557 41.136 -0.579 RESID 151 (L): H 7.571 7.571 8.189 -0.618 RESID 152 (D): N 116.908 116.908 112.775 4.133 RESID 152 (D): C 175.895 175.895 175.717 0.178 RESID 152 (D): CA 53.746 53.746 53.155 0.591 RESID 152 (D): CB 41.286 41.286 40.115 1.171 RESID 152 (D): H 7.630 7.630 8.315 -0.685 RESID 153 (I): N 122.319 122.319 123.565 -1.246 RESID 153 (I): C 173.853 173.853 174.731 -0.878 RESID 153 (I): CA 59.638 59.638 60.709 -1.071 RESID 153 (I): CB 34.747 34.747 35.757 -1.010 RESID 153 (I): H 7.403 7.403 7.785 -0.382 RESID 154 (R): N 124.387 124.387 127.865 -3.478 RESID 154 (R): C 175.827 175.827 175.099 0.728 RESID 154 (R): CA 53.765 53.765 54.337 -0.572 RESID 154 (R): CB 31.680 31.680 33.354 -1.674 RESID 154 (R): H 8.139 8.139 8.051 0.088 RESID 155 (Q): N 127.249 127.249 127.231 0.018 RESID 155 (Q): C 177.138 177.138 176.070 1.068 RESID 155 (Q): CA 55.402 55.402 56.348 -0.946 RESID 155 (Q): CB 26.369 26.369 29.197 -2.828 RESID 155 (Q): H 7.672 7.672 7.693 -0.021 RESID 156 (G): N 116.938 116.938 113.515 3.423 RESID 156 (G): C 173.487 173.487 174.880 -1.393 RESID 156 (G): CA 44.636 44.636 43.350 1.286 RESID 156 (G): H 9.758 9.758 8.833 0.925 RESID 157 (P): C 177.032 177.032 177.513 -0.481 RESID 157 (P): CA 65.230 65.230 64.692 0.538 RESID 157 (P): CB 29.734 29.734 32.160 -2.426 RESID 158 (K): N 115.461 115.461 117.054 -1.593 RESID 158 (K): C 175.647 175.647 175.813 -0.166 RESID 158 (K): CA 53.583 53.583 55.261 -1.677 RESID 158 (K): CB 31.253 31.253 33.152 -1.899 RESID 158 (K): H 8.450 8.450 8.007 0.443 RESID 159 (E): N 126.095 126.095 121.528 4.567 RESID 159 (E): C 174.613 174.613 174.852 -0.239 RESID 159 (E): CA 53.043 53.043 53.707 -0.664 RESID 159 (E): CB 30.960 30.960 30.318 0.642 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 176.961 0.604 RESID 160 (P): CA 62.981 62.981 63.219 -0.238 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 125.204 3.083 RESID 161 (F): C 176.802 176.802 176.827 -0.025 RESID 161 (F): CA 62.535 62.535 61.999 0.536 RESID 161 (F): CB 38.448 38.448 39.875 -1.427 RESID 161 (F): H 9.394 9.394 9.226 0.168 RESID 162 (R): N 116.012 116.012 117.564 -1.552 RESID 162 (R): C 177.306 177.306 178.038 -0.732 RESID 162 (R): CA 59.309 59.309 58.773 0.536 RESID 162 (R): CB 28.973 28.973 28.736 0.237 RESID 162 (R): H 8.971 8.971 8.643 0.328 RESID 163 (D): N 119.311 119.311 120.409 -1.098 RESID 163 (D): C 178.200 178.200 177.384 0.816 RESID 163 (D): CA 56.674 56.674 56.688 -0.014 RESID 163 (D): CB 39.404 39.404 40.683 -1.279 RESID 163 (D): H 6.904 6.904 7.788 -0.884 RESID 164 (Y): N 124.751 124.751 121.762 2.989 RESID 164 (Y): C 175.827 175.827 177.593 -1.766 RESID 164 (Y): CA 59.022 59.022 60.885 -1.863 RESID 164 (Y): CB 37.334 37.334 38.240 -0.907 RESID 164 (Y): H 7.530 7.530 7.604 -0.074 RESID 165 (V): N 120.451 120.451 118.877 1.574 RESID 165 (V): C 177.809 177.809 177.702 0.107 RESID 165 (V): CA 65.890 65.890 66.809 -0.919 RESID 165 (V): CB 30.516 30.516 31.098 -0.582 RESID 165 (V): H 8.199 8.199 7.978 0.221 RESID 166 (D): N 117.911 117.911 119.382 -1.471 RESID 166 (D): C 178.810 178.810 178.457 0.353 RESID 166 (D): CA 57.211 57.211 57.373 -0.162 RESID 166 (D): CB 40.419 40.419 40.620 -0.201 RESID 166 (D): H 7.436 7.436 7.746 -0.310 RESID 167 (R): N 119.417 119.417 119.812 -0.395 RESID 167 (R): C 178.956 178.956 178.486 0.470 RESID 167 (R): CA 59.500 59.500 58.833 0.667 RESID 167 (R): CB 29.748 29.748 29.755 -0.007 RESID 167 (R): H 7.846 7.846 7.886 -0.040 RESID 168 (F): N 124.802 124.802 120.663 4.139 RESID 168 (F): C 177.173 177.173 177.068 0.105 RESID 168 (F): CA 61.738 61.738 62.089 -0.351 RESID 168 (F): CB 38.397 38.397 38.771 -0.374 RESID 168 (F): H 8.937 8.937 8.540 0.397 RESID 169 (Y): N 116.773 116.773 119.521 -2.748 RESID 169 (Y): C 178.933 178.933 177.352 1.581 RESID 169 (Y): CA 62.795 62.795 61.873 0.922 RESID 169 (Y): CB 36.463 36.463 38.626 -2.163 RESID 169 (Y): H 8.588 8.588 8.717 -0.129 RESID 170 (K): N 121.137 121.137 119.743 1.394 RESID 170 (K): C 179.460 179.460 179.011 0.449 RESID 170 (K): CA 59.469 59.469 59.873 -0.404 RESID 170 (K): CB 31.416 31.416 32.310 -0.894 RESID 170 (K): H 8.188 8.188 8.367 -0.179 RESID 171 (T): N 117.164 117.164 116.198 0.966 RESID 171 (T): C 175.757 175.757 176.270 -0.513 RESID 171 (T): CA 65.985 65.985 66.876 -0.891 RESID 171 (T): CB 67.866 67.866 68.831 -0.965 RESID 171 (T): H 7.593 7.593 7.888 -0.295 RESID 172 (L): N 122.652 122.652 122.328 0.324 RESID 172 (L): C 178.272 178.272 178.075 0.197 RESID 172 (L): CA 57.093 57.093 57.608 -0.515 RESID 172 (L): CB 41.061 41.061 41.429 -0.368 RESID 172 (L): H 7.822 7.822 8.076 -0.254 RESID 173 (R): N 116.836 116.836 117.929 -1.093 RESID 173 (R): C 177.861 177.861 178.155 -0.294 RESID 173 (R): CA 57.454 57.454 57.849 -0.395 RESID 173 (R): CB 28.836 28.836 29.286 -0.450 RESID 173 (R): H 7.868 7.868 7.940 -0.072 RESID 174 (A): N 122.072 122.072 119.102 2.970 RESID 174 (A): C 178.754 178.754 177.079 1.675 RESID 174 (A): CA 53.140 53.140 52.242 0.898 RESID 174 (A): CB 17.696 17.696 19.229 -1.532 RESID 174 (A): H 7.502 7.502 7.296 0.206 RESID 175 (E): N 118.608 118.608 119.732 -1.124 RESID 175 (E): CA 56.862 56.862 55.192 1.670 RESID 175 (E): CB 29.061 29.061 30.576 -1.515 RESID 175 (E): H 7.891 7.891 7.345 0.546 RESID 176 (Q): C 176.010 176.010 174.379 1.631 RESID 176 (Q): CA 55.871 55.871 54.840 1.030 RESID 176 (Q): CB 27.612 27.612 27.363 0.249 RESID 177 (A): N 123.211 123.211 125.119 -1.908 RESID 177 (A): C 177.935 177.935 176.139 1.796 RESID 177 (A): CA 52.492 52.492 50.978 1.514 RESID 177 (A): CB 18.267 18.267 21.197 -2.930 RESID 177 (A): H 7.910 7.910 7.751 0.159 RESID 178 (S): N 114.405 114.405 114.690 -0.285 RESID 178 (S): C 174.829 174.829 176.092 -1.263 RESID 178 (S): CA 57.818 57.818 58.247 -0.429 RESID 178 (S): CB 63.324 63.324 64.230 -0.906 RESID 178 (S): H 8.050 8.050 8.203 -0.153 RESID 179 (Q): N 121.601 121.601 122.646 -1.045 RESID 179 (Q): CA 56.477 56.477 59.155 -2.678 RESID 179 (Q): CB 28.612 28.612 28.693 -0.081 RESID 179 (Q): H 8.387 8.387 8.951 -0.564 RESID 182 (K): C 177.038 177.038 178.851 -1.813 RESID 183 (N): N 119.440 119.440 118.920 0.520 RESID 183 (N): C 175.535 175.535 177.114 -1.579 RESID 183 (N): CA 53.510 53.510 56.066 -2.555 RESID 183 (N): CB 38.063 38.063 38.294 -0.231 RESID 183 (N): H 8.361 8.361 8.318 0.043 RESID 184 (A): N 123.874 123.874 122.139 1.735 RESID 184 (A): C 178.395 178.395 179.468 -1.073 RESID 184 (A): CA 53.252 53.252 55.103 -1.851 RESID 184 (A): CB 18.013 18.013 18.310 -0.297 RESID 184 (A): H 8.113 8.113 7.638 0.475 RESID 185 (A): N 122.374 122.374 121.266 1.108 RESID 185 (A): C 179.011 179.011 179.407 -0.396 RESID 185 (A): CA 52.991 52.991 55.600 -2.610 RESID 185 (A): CB 17.509 17.509 18.461 -0.952 RESID 185 (A): H 8.228 8.228 7.869 0.359 RESID 186 (T): N 114.868 114.868 111.404 3.464 RESID 186 (T): C 175.524 175.524 176.607 -1.083 RESID 186 (T): CA 64.805 64.805 65.927 -1.122 RESID 186 (T): CB 68.599 68.599 68.833 -0.234 RESID 186 (T): H 8.065 8.065 8.026 0.039 RESID 187 (E): N 120.429 120.429 121.097 -0.668 RESID 187 (E): C 177.966 177.966 177.786 0.180 RESID 187 (E): CA 59.121 59.121 58.641 0.480 RESID 187 (E): CB 28.388 28.388 30.302 -1.914 RESID 187 (E): H 8.501 8.501 8.169 0.332 RESID 188 (T): N 113.138 113.138 110.006 3.132 RESID 188 (T): C 176.432 176.432 175.887 0.545 RESID 188 (T): CA 64.518 64.518 63.375 1.143 RESID 188 (T): CB 68.412 68.412 70.475 -2.063 RESID 188 (T): H 7.655 7.655 8.193 -0.538 RESID 189 (L): N 123.675 123.675 124.818 -1.143 RESID 189 (L): C 177.464 177.464 177.711 -0.247 RESID 189 (L): CA 57.020 57.020 57.910 -0.890 RESID 189 (L): CB 41.061 41.061 41.744 -0.683 RESID 189 (L): H 7.774 7.774 7.791 -0.017 RESID 190 (L): N 119.986 119.986 119.344 0.642 RESID 190 (L): C 180.380 180.380 177.836 2.544 RESID 190 (L): CA 57.020 57.020 57.347 -0.327 RESID 190 (L): CB 40.622 40.622 41.256 -0.634 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.596 2.608 RESID 191 (V): C 177.419 177.419 178.835 -1.416 RESID 191 (V): CA 65.633 65.633 65.365 0.268 RESID 191 (V): CB 30.956 30.956 31.716 -0.760 RESID 191 (V): H 7.362 7.362 7.450 -0.088 RESID 192 (Q): N 117.410 117.410 121.343 -3.933 RESID 192 (Q): C 177.688 177.688 177.702 -0.014 RESID 192 (Q): CA 58.390 58.390 58.573 -0.183 RESID 192 (Q): CB 27.993 27.993 28.633 -0.640 RESID 192 (Q): H 7.833 7.833 8.572 -0.739 RESID 193 (N): N 115.828 115.828 115.263 0.565 RESID 193 (N): C 174.885 174.885 173.957 0.928 RESID 193 (N): CA 52.412 52.412 52.785 -0.373 RESID 193 (N): CB 37.762 37.762 39.228 -1.466 RESID 193 (N): H 7.754 7.754 8.434 -0.680 RESID 194 (A): N 124.973 124.973 122.733 2.240 RESID 194 (A): C 175.707 175.707 176.751 -1.044 RESID 194 (A): CA 51.299 51.299 51.926 -0.627 RESID 194 (A): CB 17.899 17.899 19.581 -1.682 RESID 194 (A): H 7.223 7.223 7.485 -0.262 RESID 195 (N): N 119.681 119.681 119.771 -0.090 RESID 195 (N): C 172.979 172.979 175.351 -2.372 RESID 195 (N): CA 50.977 50.977 52.264 -1.287 RESID 195 (N): CB 34.826 34.826 37.715 -2.889 RESID 195 (N): H 8.998 8.998 8.469 0.529 RESID 196 (P): C 178.957 178.957 178.103 0.854 RESID 196 (P): CA 66.313 66.313 66.018 0.295 RESID 196 (P): CB 31.188 31.188 31.800 -0.612 RESID 197 (D): N 115.972 115.972 116.127 -0.155 RESID 197 (D): C 179.114 179.114 178.215 0.899 RESID 197 (D): CA 56.882 56.882 56.431 0.451 RESID 197 (D): CB 40.323 40.323 40.774 -0.451 RESID 197 (D): H 7.626 7.626 9.287 -1.661 RESID 198 (C): N 116.920 116.920 120.089 -3.169 RESID 198 (C): C 176.548 176.548 175.998 0.550 RESID 198 (C): CA 63.112 63.112 61.471 1.641 RESID 198 (C): CB 27.065 27.065 27.667 -0.602 RESID 198 (C): H 8.484 8.484 7.925 0.559 RESID 199 (K): N 122.047 122.047 121.168 0.879 RESID 199 (K): C 178.115 178.115 178.585 -0.470 RESID 199 (K): CA 60.964 60.964 60.120 0.844 RESID 199 (K): CB 31.374 31.374 32.379 -1.005 RESID 199 (K): H 9.403 9.403 8.593 0.810 RESID 200 (T): N 113.368 113.368 112.645 0.723 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.496 -1.324 RESID 202 (L): C 180.658 180.658 179.031 1.627 RESID 202 (L): CA 57.088 57.088 57.803 -0.715 RESID 202 (L): CB 40.987 40.987 41.499 -0.512 RESID 202 (L): H 8.393 8.393 8.409 -0.016 RESID 203 (K): N 119.364 119.364 118.281 1.083 RESID 203 (K): C 178.347 178.347 177.120 1.227 RESID 203 (K): CA 58.297 58.297 57.885 0.412 RESID 203 (K): CB 30.704 30.704 32.598 -1.894 RESID 203 (K): H 8.407 8.407 8.446 -0.039 RESID 204 (A): N 120.509 120.509 120.990 -0.481 RESID 204 (A): C 178.811 178.811 177.619 1.192 RESID 204 (A): CA 52.929 52.929 51.784 1.145 RESID 204 (A): CB 17.493 17.493 19.332 -1.839 RESID 204 (A): H 7.076 7.076 7.418 -0.342 RESID 205 (L): N 118.566 118.566 120.258 -1.692 RESID 205 (L): C 178.468 178.468 177.489 0.979 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.396 41.396 42.805 -1.409 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.532 -2.555 RESID 206 (G): C 171.732 171.732 175.026 -3.294 RESID 206 (G): CA 43.912 43.912 44.317 -0.405 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.598 0.505 RESID 207 (P): CA 63.017 63.017 63.923 -0.906 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.992 2.998 RESID 208 (G): C 174.548 174.548 173.585 0.963 RESID 208 (G): CA 44.911 44.911 44.452 0.459 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.981 -1.310 RESID 209 (A): C 177.737 177.737 177.480 0.257 RESID 209 (A): CA 52.003 52.003 52.443 -0.440 RESID 209 (A): CB 18.649 18.649 19.460 -0.811 RESID 209 (A): H 7.060 7.060 7.815 -0.755 RESID 210 (T): N 113.573 113.573 118.911 -5.338 RESID 210 (T): C 175.876 175.876 175.945 -0.069 RESID 210 (T): CA 59.969 59.969 61.233 -1.264 RESID 210 (T): CB 70.921 70.921 70.062 0.859 RESID 210 (T): H 8.509 8.509 7.872 0.637 RESID 211 (L): N 122.818 122.818 125.318 -2.500 RESID 211 (L): C 179.156 179.156 178.404 0.752 RESID 211 (L): CA 57.717 57.717 58.507 -0.790 RESID 211 (L): CB 40.094 40.094 41.654 -1.560 RESID 211 (L): H 8.808 8.808 8.779 0.029 RESID 212 (E): N 117.954 117.954 118.415 -0.461 RESID 212 (E): C 179.562 179.562 178.990 0.572 RESID 212 (E): CA 59.912 59.912 60.118 -0.206 RESID 212 (E): CB 28.175 28.175 28.855 -0.680 RESID 212 (E): H 8.486 8.486 8.952 -0.466 RESID 213 (E): N 120.923 120.923 119.699 1.224 RESID 213 (E): C 180.145 180.145 179.247 0.898 RESID 213 (E): CA 59.008 59.008 59.138 -0.130 RESID 213 (E): CB 28.702 28.702 29.353 -0.651 RESID 213 (E): H 7.686 7.686 7.458 0.228 RESID 214 (M): N 120.367 120.367 119.074 1.293 RESID 214 (M): C 177.479 177.479 178.414 -0.935 RESID 214 (M): CA 59.799 59.799 59.718 0.081 RESID 214 (M): CB 32.189 32.189 32.637 -0.448 RESID 214 (M): H 8.438 8.438 8.451 -0.013 RESID 215 (M): N 117.265 117.265 119.006 -1.741 RESID 215 (M): C 179.727 179.727 178.370 1.357 RESID 215 (M): CA 58.940 58.940 57.284 1.656 RESID 215 (M): CB 31.807 31.807 31.530 0.277 RESID 215 (M): H 8.680 8.680 8.438 0.242 RESID 216 (T): N 117.065 117.065 114.873 2.192 RESID 216 (T): C 176.723 176.723 177.068 -0.345 RESID 216 (T): CA 66.075 66.075 66.529 -0.454 RESID 216 (T): CB 68.120 68.120 68.751 -0.631 RESID 216 (T): H 8.238 8.238 8.034 0.204 RESID 217 (A): N 123.284 123.284 124.559 -1.275 RESID 217 (A): C 179.598 179.598 178.603 0.995 RESID 217 (A): CA 54.428 54.428 54.450 -0.022 RESID 217 (A): CB 18.026 18.026 18.511 -0.485 RESID 217 (A): H 7.900 7.900 8.171 -0.271 RESID 218 (C): N 111.318 111.318 116.425 -5.107 RESID 218 (C): C 175.569 175.569 174.054 1.515 RESID 218 (C): CA 59.945 59.945 57.955 1.990 RESID 218 (C): CB 27.627 27.627 28.225 -0.598 RESID 218 (C): H 7.318 7.318 7.662 -0.344 RESID 219 (Q): N 122.549 122.549 121.475 1.074 RESID 219 (Q): C 176.515 176.515 176.538 -0.023 RESID 219 (Q): CA 57.863 57.863 57.459 0.404 RESID 219 (Q): CB 27.685 27.685 28.913 -1.228 RESID 219 (Q): H 7.437 7.437 7.307 0.130 RESID 220 (G): N 110.115 110.115 113.704 -3.589 RESID 220 (G): C 174.546 174.546 173.876 0.670 RESID 220 (G): CA 44.931 44.931 45.474 -0.543 RESID 220 (G): H 8.555 8.555 8.687 -0.132 N HA C CA CB H RESID 3 (V): -0.402 ----- -0.307 -1.937 -2.130 -0.099 RESID 4 (Q): 0.702 ----- 1.022 0.143 -0.809 -0.256 RESID 5 (N): 0.987 ----- 0.025 -3.434 -0.923 0.038 RESID 6 (L): -2.904 ----- 1.278 -0.247 -1.428 -0.451 RESID 7 (Q): -1.586 ----- -0.047 0.205 -0.656 -0.450 RESID 8 (G): 0.610 ----- 0.247 -0.059 ----- 0.477 RESID 9 (Q): 0.997 ----- -0.313 -1.208 -0.674 -0.184 RESID 10 (M): -1.471 ----- -0.062 -0.451 -0.573 -0.208 RESID 11 (V): -3.387 ----- -0.013 0.270 -1.664 0.056 RESID 12 (H): -1.491 ----- ----- 1.330 0.897 0.176 RESID 13 (Q): -0.938 ----- 0.194 -0.237 0.658 0.078 RESID 14 (A): -2.407 ----- 0.206 -0.619 -1.498 0.096 RESID 15 (I): -0.356 ----- -1.878 -0.279 -0.676 -0.282 RESID 16 (S): 1.194 ----- -0.012 -0.869 -1.178 -0.027 RESID 17 (P): ----- ----- 0.747 -0.249 -0.693 ----- RESID 18 (R): -0.138 ----- 0.908 -1.083 -1.123 0.253 RESID 19 (T): 1.293 ----- -0.742 -0.976 -0.748 0.250 RESID 20 (L): 0.038 ----- -0.293 -0.765 -1.273 -0.461 RESID 21 (N): -1.273 ----- -0.099 -0.987 -0.517 0.182 RESID 22 (A): -1.202 ----- ----- -0.687 -0.727 -0.333 RESID 23 (W): ----- ----- -1.779 -2.112 -0.499 ----- RESID 24 (V): 0.108 ----- 0.428 0.019 -0.539 0.089 RESID 25 (K): -3.449 ----- 0.061 -1.033 -1.534 0.181 RESID 26 (V): ----- ----- -0.347 -1.165 ----- ----- RESID 27 (V): 1.652 ----- 1.260 -0.828 -0.904 -0.139 RESID 28 (E): 1.016 ----- -0.628 -0.490 -0.538 0.609 RESID 29 (E): -2.119 ----- -0.342 -0.058 -0.349 -0.021 RESID 30 (K): -4.092 ----- 1.001 0.939 1.565 0.007 RESID 31 (A): 0.080 ----- -3.001 -1.999 -1.689 0.434 RESID 32 (F): 0.174 ----- 0.464 2.940 -1.292 -0.060 RESID 33 (S): -4.803 ----- -1.373 0.234 -0.091 -0.293 RESID 34 (P): ----- ----- 0.175 0.348 -1.000 ----- RESID 35 (E): -0.694 ----- -1.439 -0.710 0.210 -0.274 RESID 36 (V): -2.552 ----- -1.175 -1.484 -0.531 0.174 RESID 37 (I): -0.944 ----- 0.405 0.041 -1.431 -0.080 RESID 38 (P): ----- ----- 1.413 -1.075 -1.772 ----- RESID 39 (M): -1.395 ----- -0.758 -0.124 -1.244 -0.554 RESID 40 (F): 0.739 ----- 1.475 -0.118 -1.162 -0.172 RESID 41 (S): 0.233 ----- 0.342 1.139 ----- 0.332 RESID 42 (A): -0.282 ----- 0.110 -0.277 -1.462 0.278 RESID 44 (S): 0.276 ----- 0.535 -0.024 -0.205 -0.211 RESID 45 (E): 1.969 ----- 0.554 0.209 -1.248 -0.176 RESID 46 (G): 3.562 ----- 0.551 0.171 ----- 0.640 RESID 47 (A): -4.618 ----- 1.164 0.668 -0.141 -0.093 RESID 48 (T): -6.517 ----- -0.098 -0.807 0.461 0.681 RESID 49 (P): ----- ----- -1.527 0.425 -1.901 ----- RESID 50 (Q): -1.017 ----- 1.045 0.576 0.059 0.308 RESID 51 (D): 0.012 ----- -0.807 -0.075 0.163 0.240 RESID 52 (L): 0.258 ----- -0.098 -0.297 -2.322 -0.311 RESID 53 (N): 0.713 ----- 0.545 -0.160 -1.756 0.225 RESID 54 (T): 2.173 ----- 0.219 -0.067 -1.185 0.363 RESID 55 (M): 0.140 ----- 0.084 0.363 -0.447 -0.080 RESID 56 (L): 0.052 ----- -0.109 -0.470 -1.202 0.464 RESID 57 (N): -1.031 ----- -0.216 -1.559 -1.163 -0.180 RESID 58 (T): -3.281 ----- -0.963 -1.626 -0.149 -0.341 RESID 59 (V): 5.066 ----- -0.986 2.066 -1.258 -0.193 RESID 60 (G): 2.645 ----- -0.843 -2.362 ----- 0.645 RESID 61 (G): 0.511 ----- -1.482 -1.087 ----- -0.180 RESID 62 (H): -2.856 ----- ----- -0.678 0.474 0.446 RESID 63 (Q): -4.886 ----- 1.055 0.360 -1.505 0.369 RESID 64 (A): 0.064 ----- 1.332 -0.587 -1.170 0.150 RESID 65 (A): 0.210 ----- -0.069 -0.600 -1.057 -0.326 RESID 66 (M): -3.045 ----- 1.392 -2.772 -2.882 -0.157 RESID 67 (Q): 0.982 ----- -0.080 -0.725 -1.790 0.022 RESID 68 (M): 0.996 ----- 0.730 0.723 -0.157 -0.189 RESID 69 (L): 3.191 ----- -0.477 0.502 -0.443 -0.195 RESID 70 (K): -0.701 ----- 0.161 -0.853 -1.461 -0.049 RESID 71 (E): 1.323 ----- 0.154 -0.261 -0.926 0.228 RESID 72 (T): 0.314 ----- -0.521 -0.377 -0.600 0.058 RESID 73 (I): 0.422 ----- -0.702 -0.235 -0.915 -0.252 RESID 74 (N): -0.712 ----- 1.162 -0.966 -1.330 -0.364 RESID 75 (E): 1.879 ----- 0.855 -0.242 -0.929 0.052 RESID 76 (E): 2.148 ----- 0.946 -0.569 -2.194 -0.018 RESID 77 (A): 3.021 ----- -0.713 -0.430 -1.340 0.317 RESID 78 (A): -0.946 ----- 1.766 -0.507 -1.506 -0.174 RESID 79 (E): 2.847 ----- -0.092 -0.734 -1.278 0.008 RESID 80 (W): -1.377 ----- 1.750 0.596 -0.736 -0.440 RESID 81 (D): 0.381 ----- 0.434 0.317 -1.522 -0.032 RESID 82 (R): 1.990 ----- -0.211 0.650 -0.358 0.421 RESID 83 (L): 0.111 ----- -0.381 -1.707 -0.913 -0.161 RESID 84 (H): 1.743 ----- ----- 0.002 -2.111 -0.069 RESID 85 (P): ----- ----- 0.411 0.242 -1.261 ----- RESID 86 (V): 1.000 ----- 0.804 -0.917 -0.172 -0.139 RESID 87 (H): -0.218 ----- ----- -0.178 -1.750 0.252 RESID 88 (A): -0.474 ----- -0.396 -0.688 -1.036 -0.116 RESID 89 (G): 0.368 ----- -1.663 -0.128 ----- -0.270 RESID 90 (P): ----- ----- 0.783 -0.100 -1.262 ----- RESID 91 (I): 0.084 ----- -0.359 -0.047 -0.190 0.040 RESID 92 (A): 0.123 ----- -1.896 -0.865 -1.443 -0.102 RESID 93 (P): ----- ----- 0.983 -0.870 -1.246 ----- RESID 94 (G): 8.634 ----- 0.178 -0.055 ----- 0.502 RESID 95 (Q): 1.439 ----- 0.060 -0.169 -2.560 -0.092 RESID 96 (M): 1.296 ----- 0.631 0.066 -1.673 0.001 RESID 97 (R): -2.974 ----- -0.975 -1.737 -2.357 0.076 RESID 98 (E): -1.547 ----- -0.501 -1.028 -0.902 -0.101 RESID 99 (P): ----- ----- 0.815 0.193 ----- ----- RESID 100 (R): 1.775 ----- 0.052 -2.409 -2.249 0.971 RESID 101 (G): 7.934 ----- 0.012 0.664 ----- 2.292 RESID 102 (S): -0.451 ----- 1.123 -0.709 -1.001 0.772 RESID 103 (D): -0.449 ----- 1.744 -0.589 0.252 -0.027 RESID 104 (I): 7.094 ----- -3.784 1.328 -1.679 -0.040 RESID 105 (A): -5.675 ----- -0.321 -1.520 -1.544 -0.630 RESID 106 (G): -4.344 ----- -1.763 -0.812 ----- -0.370 RESID 107 (T): -1.351 ----- 1.221 -1.474 -0.744 0.239 RESID 108 (T): -5.408 ----- -0.717 -1.156 -0.914 -0.515 RESID 109 (S): -3.584 ----- 0.926 -3.590 1.195 -0.849 RESID 110 (T): -3.801 ----- 0.429 -2.514 0.524 0.455 RESID 111 (L): -2.284 ----- 0.028 -1.262 -1.540 0.112 RESID 112 (Q): -1.912 ----- 1.501 -0.067 -0.381 -0.700 RESID 113 (E): 2.494 ----- -1.273 -0.960 -0.278 -0.941 RESID 114 (Q): -1.440 ----- -0.537 0.162 -1.954 -0.276 RESID 115 (I): -1.591 ----- 1.407 0.211 -0.429 -0.054 RESID 116 (G): 3.327 ----- -0.728 -0.135 ----- -0.117 RESID 117 (W): -1.541 ----- 0.698 1.901 -2.454 0.161 RESID 118 (M): -1.172 ----- 0.120 0.411 0.929 0.094 RESID 119 (T): -4.316 ----- -0.758 -0.792 -0.113 -0.002 RESID 120 (H): 0.090 ----- ----- -0.329 -3.092 -0.588 RESID 121 (N): -0.873 ----- -1.357 -2.542 0.651 -0.890 RESID 123 (P): ----- ----- 1.311 0.567 -0.439 ----- RESID 124 (I): 0.555 ----- 1.584 0.752 -1.117 -0.374 RESID 125 (P): ----- ----- -0.093 0.385 -2.262 ----- RESID 126 (V): -2.838 ----- -0.638 -0.167 -0.812 0.924 RESID 127 (G): -1.852 ----- -0.936 -0.492 ----- -0.709 RESID 128 (E): -0.391 ----- 0.762 -1.175 -1.056 -0.085 RESID 129 (I): 1.408 ----- -1.177 -0.188 -0.566 0.044 RESID 130 (Y): -2.329 ----- 1.153 -4.689 -1.973 -0.490 RESID 131 (K): -2.699 ----- -0.873 0.212 -1.095 0.069 RESID 132 (R): -1.650 ----- 0.381 -0.174 -1.690 -0.334 RESID 133 (W): 3.651 ----- -0.521 -0.945 -0.125 0.282 RESID 134 (I): -0.350 ----- -0.064 -0.826 -0.572 0.438 RESID 135 (I): 1.542 ----- 0.371 0.371 -1.098 0.592 RESID 136 (L): 2.000 ----- 1.827 0.320 -1.099 -0.023 RESID 137 (G): 1.531 ----- -0.580 -0.046 ----- 0.108 RESID 138 (L): 0.547 ----- 0.208 -0.184 -0.597 1.002 RESID 139 (N): 0.198 ----- 0.380 0.005 0.185 0.278 RESID 140 (K): -0.853 ----- -0.126 1.076 -0.392 -0.067 RESID 141 (I): -0.018 ----- 0.682 -0.867 -0.715 -0.018 RESID 142 (V): -2.088 ----- 0.897 -0.898 -1.231 0.179 RESID 143 (R): 0.476 ----- 0.166 -0.794 -1.511 -0.421 RESID 144 (M): 0.563 ----- -0.044 -0.349 -1.647 0.199 RESID 145 (Y): -3.903 ----- 1.306 -1.442 2.489 0.043 RESID 146 (S): -0.154 ----- ----- -3.627 -0.373 -0.314 RESID 147 (P): ----- ----- 1.255 -0.793 -1.198 ----- RESID 148 (T): -3.764 ----- 0.721 0.865 -2.277 -0.087 RESID 149 (S): -2.529 ----- 3.178 -2.361 1.206 -0.514 RESID 150 (I): 1.605 ----- 0.431 -1.347 -0.447 0.359 RESID 151 (L): -3.926 ----- 1.311 -1.589 -0.579 -0.618 RESID 152 (D): 4.133 ----- 0.178 0.591 1.171 -0.685 RESID 153 (I): -1.246 ----- -0.878 -1.071 -1.010 -0.382 RESID 154 (R): -3.478 ----- 0.728 -0.572 -1.674 0.088 RESID 155 (Q): 0.018 ----- 1.068 -0.946 -2.828 -0.021 RESID 156 (G): 3.423 ----- -1.393 1.286 ----- 0.925 RESID 157 (P): ----- ----- -0.481 0.538 -2.426 ----- RESID 158 (K): -1.593 ----- -0.166 -1.677 -1.899 0.443 RESID 159 (E): 4.567 ----- -0.239 -0.664 0.642 -0.617 RESID 160 (P): ----- ----- 0.604 -0.238 -0.573 ----- RESID 161 (F): 3.083 ----- -0.025 0.536 -1.427 0.168 RESID 162 (R): -1.552 ----- -0.732 0.536 0.237 0.328 RESID 163 (D): -1.098 ----- 0.816 -0.014 -1.279 -0.884 RESID 164 (Y): 2.989 ----- -1.766 -1.863 -0.907 -0.074 RESID 165 (V): 1.574 ----- 0.107 -0.919 -0.582 0.221 RESID 166 (D): -1.471 ----- 0.353 -0.162 -0.201 -0.310 RESID 167 (R): -0.395 ----- 0.470 0.667 -0.007 -0.040 RESID 168 (F): 4.139 ----- 0.105 -0.351 -0.374 0.397 RESID 169 (Y): -2.748 ----- 1.581 0.922 -2.163 -0.129 RESID 170 (K): 1.394 ----- 0.449 -0.404 -0.894 -0.179 RESID 171 (T): 0.966 ----- -0.513 -0.891 -0.965 -0.295 RESID 172 (L): 0.324 ----- 0.197 -0.515 -0.368 -0.254 RESID 173 (R): -1.093 ----- -0.294 -0.395 -0.450 -0.072 RESID 174 (A): 2.970 ----- 1.675 0.898 -1.532 0.206 RESID 175 (E): -1.124 ----- ----- 1.670 -1.515 0.546 RESID 176 (Q): ----- ----- 1.631 1.030 0.249 ----- RESID 177 (A): -1.908 ----- 1.796 1.514 -2.930 0.159 RESID 178 (S): -0.285 ----- -1.263 -0.429 -0.906 -0.153 RESID 179 (Q): -1.045 ----- ----- -2.678 -0.081 -0.564 RESID 182 (K): ----- ----- -1.813 ----- ----- ----- RESID 183 (N): 0.520 ----- -1.579 -2.555 -0.231 0.043 RESID 184 (A): 1.735 ----- -1.073 -1.851 -0.297 0.475 RESID 185 (A): 1.108 ----- -0.396 -2.610 -0.952 0.359 RESID 186 (T): 3.464 ----- -1.083 -1.122 -0.234 0.039 RESID 187 (E): -0.668 ----- 0.180 0.480 -1.914 0.332 RESID 188 (T): 3.132 ----- 0.545 1.143 -2.063 -0.538 RESID 189 (L): -1.143 ----- -0.247 -0.890 -0.683 -0.017 RESID 190 (L): 0.642 ----- 2.544 -0.327 -0.634 -0.085 RESID 191 (V): 2.608 ----- -1.416 0.268 -0.760 -0.088 RESID 192 (Q): -3.933 ----- -0.014 -0.183 -0.640 -0.739 RESID 193 (N): 0.565 ----- 0.928 -0.373 -1.466 -0.680 RESID 194 (A): 2.240 ----- -1.044 -0.627 -1.682 -0.262 RESID 195 (N): -0.090 ----- -2.372 -1.287 -2.889 0.529 RESID 196 (P): ----- ----- 0.854 0.295 -0.612 ----- RESID 197 (D): -0.155 ----- 0.899 0.451 -0.451 -1.661 RESID 198 (C): -3.169 ----- 0.550 1.641 -0.602 0.559 RESID 199 (K): 0.879 ----- -0.470 0.844 -1.005 0.810 RESID 200 (T): 0.723 ----- -0.141 0.457 -0.105 -0.188 RESID 201 (I): 0.993 ----- 0.115 -0.005 -0.587 -0.342 RESID 202 (L): -1.324 ----- 1.627 -0.715 -0.512 -0.016 RESID 203 (K): 1.083 ----- 1.227 0.412 -1.894 -0.039 RESID 204 (A): -0.481 ----- 1.192 1.145 -1.839 -0.342 RESID 205 (L): -1.692 ----- 0.979 1.776 -1.409 0.136 RESID 206 (G): -2.555 ----- -3.294 -0.405 ----- -0.995 RESID 207 (P): ----- ----- 0.505 -0.906 -1.162 ----- RESID 208 (G): 2.998 ----- 0.963 0.459 ----- 0.368 RESID 209 (A): -1.310 ----- 0.257 -0.440 -0.811 -0.755 RESID 210 (T): -5.338 ----- -0.069 -1.264 0.859 0.637 RESID 211 (L): -2.500 ----- 0.752 -0.790 -1.560 0.029 RESID 212 (E): -0.461 ----- 0.572 -0.206 -0.680 -0.466 RESID 213 (E): 1.224 ----- 0.898 -0.130 -0.651 0.228 RESID 214 (M): 1.293 ----- -0.935 0.081 -0.448 -0.013 RESID 215 (M): -1.741 ----- 1.357 1.656 0.277 0.242 RESID 216 (T): 2.192 ----- -0.345 -0.454 -0.631 0.204 RESID 217 (A): -1.275 ----- 0.995 -0.022 -0.485 -0.271 RESID 218 (C): -5.107 ----- 1.515 1.990 -0.598 -0.344 RESID 219 (Q): 1.074 ----- -0.023 0.404 -1.228 0.130 RESID 220 (G): -3.589 ----- 0.670 -0.543 ----- -0.132 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 196 Average Difference: 0.193 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 206 Average Difference: -0.103 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 214 Average Difference: 0.371 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 196 Average Difference: 0.919 +/- 0.907 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 196 Average Difference: 0.014 +/- 0.432 ppm ############################################################################ For conformer 66: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.095 4.696 RESID 2 (I): C 175.063 175.063 174.695 0.368 RESID 2 (I): CA 60.065 60.065 59.785 0.280 RESID 2 (I): CB 36.867 36.867 41.205 -4.338 RESID 2 (I): H 8.831 8.831 8.023 0.808 RESID 3 (V): N 123.354 123.354 123.783 -0.429 RESID 3 (V): C 173.617 173.617 173.897 -0.280 RESID 3 (V): CA 58.823 58.823 60.680 -1.857 RESID 3 (V): CB 34.329 34.329 36.462 -2.134 RESID 3 (V): H 8.860 8.860 8.976 -0.116 RESID 4 (Q): N 122.481 122.481 121.646 0.835 RESID 4 (Q): C 176.888 176.888 175.930 0.958 RESID 4 (Q): CA 54.550 54.550 54.428 0.122 RESID 4 (Q): CB 29.830 29.830 30.684 -0.854 RESID 4 (Q): H 8.296 8.296 8.566 -0.270 RESID 5 (N): N 124.947 124.947 123.974 0.973 RESID 5 (N): C 177.119 177.119 177.086 0.033 RESID 5 (N): CA 50.735 50.735 54.091 -3.356 RESID 5 (N): CB 38.044 38.044 38.903 -0.859 RESID 5 (N): H 8.826 8.826 8.803 0.023 RESID 6 (L): N 119.183 119.183 122.017 -2.834 RESID 6 (L): C 178.117 178.117 176.832 1.285 RESID 6 (L): CA 56.988 56.988 57.251 -0.263 RESID 6 (L): CB 40.486 40.486 41.906 -1.420 RESID 6 (L): H 8.105 8.105 8.540 -0.435 RESID 7 (Q): N 116.388 116.388 117.977 -1.589 RESID 7 (Q): C 176.227 176.227 176.278 -0.051 RESID 7 (Q): CA 55.791 55.791 55.586 0.206 RESID 7 (Q): CB 27.704 27.704 28.349 -0.645 RESID 7 (Q): H 7.501 7.501 7.955 -0.454 RESID 8 (G): N 108.183 108.183 107.551 0.632 RESID 8 (G): C 174.173 174.173 173.915 0.258 RESID 8 (G): CA 45.064 45.064 45.124 -0.060 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.450 1.037 RESID 9 (Q): C 175.131 175.131 175.449 -0.318 RESID 9 (Q): CA 53.886 53.886 55.079 -1.193 RESID 9 (Q): CB 28.735 28.735 29.408 -0.673 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.690 -1.480 RESID 10 (M): C 175.932 175.932 175.992 -0.060 RESID 10 (M): CA 53.785 53.785 54.370 -0.585 RESID 10 (M): CB 30.347 30.347 31.007 -0.660 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 123.953 -3.537 RESID 11 (V): C 174.205 174.205 174.195 0.010 RESID 11 (V): CA 59.235 59.235 58.958 0.277 RESID 11 (V): CB 34.596 34.596 36.261 -1.665 RESID 11 (V): H 9.040 9.040 8.989 0.051 RESID 12 (H): N 121.909 121.909 123.380 -1.471 RESID 12 (H): CA 56.870 56.870 55.639 1.231 RESID 12 (H): CB 31.668 31.668 30.780 0.888 RESID 12 (H): H 8.642 8.642 8.476 0.166 RESID 13 (Q): N 126.082 126.082 127.050 -0.968 RESID 13 (Q): C 173.720 173.720 173.515 0.205 RESID 13 (Q): CA 53.626 53.626 53.895 -0.269 RESID 13 (Q): CB 31.475 31.475 30.827 0.648 RESID 13 (Q): H 7.896 7.896 7.788 0.108 RESID 14 (A): N 125.781 125.781 128.393 -2.612 RESID 14 (A): C 178.131 178.131 177.976 0.155 RESID 14 (A): CA 51.739 51.739 52.217 -0.478 RESID 14 (A): CB 18.009 18.009 19.590 -1.581 RESID 14 (A): H 8.247 8.247 8.148 0.099 RESID 15 (I): N 121.877 121.877 122.202 -0.325 RESID 15 (I): C 174.650 174.650 176.529 -1.879 RESID 15 (I): CA 61.603 61.603 61.880 -0.277 RESID 15 (I): CB 37.613 37.613 38.292 -0.679 RESID 15 (I): H 8.202 8.202 8.475 -0.273 RESID 16 (S): N 123.697 123.697 122.481 1.216 RESID 16 (S): C 174.298 174.298 174.307 -0.009 RESID 16 (S): CA 55.836 55.836 56.695 -0.859 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.409 -0.025 RESID 17 (P): C 178.827 178.827 178.263 0.564 RESID 17 (P): CA 64.869 64.869 65.258 -0.389 RESID 17 (P): CB 31.142 31.142 31.852 -0.710 RESID 18 (R): N 116.504 116.504 116.570 -0.066 RESID 18 (R): C 179.351 179.351 178.660 0.691 RESID 18 (R): CA 58.833 58.833 58.993 -0.160 RESID 18 (R): CB 28.926 28.926 29.605 -0.678 RESID 18 (R): H 7.897 7.897 7.642 0.255 RESID 19 (T): N 119.908 119.908 118.740 1.168 RESID 19 (T): C 175.817 175.817 176.574 -0.757 RESID 19 (T): CA 65.762 65.762 66.901 -1.139 RESID 19 (T): CB 67.762 67.762 68.485 -0.723 RESID 19 (T): H 7.618 7.618 7.393 0.225 RESID 20 (L): N 121.346 121.346 121.312 0.034 RESID 20 (L): C 178.591 178.591 178.865 -0.274 RESID 20 (L): CA 57.830 57.830 58.605 -0.775 RESID 20 (L): CB 40.426 40.426 41.699 -1.273 RESID 20 (L): H 7.956 7.956 8.415 -0.459 RESID 21 (N): N 116.331 116.331 117.611 -1.280 RESID 21 (N): C 177.526 177.526 177.637 -0.111 RESID 21 (N): CA 55.679 55.679 56.576 -0.897 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.339 0.178 RESID 22 (A): N 122.526 122.526 123.750 -1.224 RESID 22 (A): CA 54.428 54.428 55.117 -0.689 RESID 22 (A): CB 17.409 17.409 18.128 -0.719 RESID 22 (A): H 7.702 7.702 8.045 -0.343 RESID 23 (W): C 175.906 175.906 177.676 -1.770 RESID 23 (W): CA 58.122 58.122 60.242 -2.119 RESID 23 (W): CB 29.341 29.341 29.836 -0.495 RESID 24 (V): N 118.480 118.480 118.408 0.072 RESID 24 (V): C 178.306 178.306 177.891 0.415 RESID 24 (V): CA 66.097 66.097 66.069 0.029 RESID 24 (V): CB 30.675 30.675 31.220 -0.544 RESID 24 (V): H 8.221 8.221 8.139 0.082 RESID 25 (K): N 118.035 118.035 121.488 -3.453 RESID 25 (K): C 178.704 178.704 178.680 0.024 RESID 25 (K): CA 58.386 58.386 59.410 -1.024 RESID 25 (K): CB 30.792 30.792 32.331 -1.539 RESID 25 (K): H 7.698 7.698 7.524 0.174 RESID 26 (V): C 177.469 177.469 177.784 -0.315 RESID 26 (V): CA 65.601 65.601 66.825 -1.224 RESID 27 (V): N 120.533 120.533 118.882 1.651 RESID 27 (V): C 179.017 179.017 177.781 1.236 RESID 27 (V): CA 65.302 65.302 66.154 -0.852 RESID 27 (V): CB 29.846 29.846 30.755 -0.909 RESID 27 (V): H 7.246 7.246 7.395 -0.149 RESID 28 (E): N 119.999 119.999 119.056 0.943 RESID 28 (E): C 178.548 178.548 179.222 -0.674 RESID 28 (E): CA 58.829 58.829 59.352 -0.523 RESID 28 (E): CB 28.996 28.996 29.545 -0.549 RESID 28 (E): H 8.163 8.163 7.579 0.584 RESID 29 (E): N 116.358 116.358 118.480 -2.122 RESID 29 (E): C 178.425 178.425 178.816 -0.391 RESID 29 (E): CA 58.042 58.042 58.132 -0.090 RESID 29 (E): CB 29.953 29.953 30.330 -0.377 RESID 29 (E): H 8.002 8.002 8.038 -0.036 RESID 30 (K): N 115.943 115.943 119.989 -4.046 RESID 30 (K): C 176.723 176.723 175.769 0.954 RESID 30 (K): CA 54.979 54.979 54.091 0.888 RESID 30 (K): CB 31.428 31.428 29.913 1.515 RESID 30 (K): H 8.310 8.310 8.327 -0.017 RESID 31 (A): N 123.665 123.665 123.647 0.018 RESID 31 (A): C 174.015 174.015 177.133 -3.118 RESID 31 (A): CA 52.642 52.642 54.749 -2.107 RESID 31 (A): CB 16.588 16.588 18.446 -1.858 RESID 31 (A): H 7.781 7.781 7.407 0.374 RESID 32 (F): N 113.862 113.862 113.952 -0.090 RESID 32 (F): C 174.661 174.661 174.223 0.438 RESID 32 (F): CA 57.609 57.609 54.799 2.810 RESID 32 (F): CB 36.578 36.578 38.140 -1.562 RESID 32 (F): H 7.179 7.179 7.502 -0.323 RESID 33 (S): N 114.864 114.864 119.840 -4.976 RESID 33 (S): C 173.330 173.330 174.714 -1.384 RESID 33 (S): CA 56.575 56.575 56.364 0.211 RESID 33 (S): CB 62.710 62.710 62.870 -0.160 RESID 33 (S): H 7.105 7.105 7.445 -0.340 RESID 34 (P): C 178.587 178.587 178.145 0.442 RESID 34 (P): CA 65.758 65.758 65.374 0.384 RESID 34 (P): CB 30.853 30.853 31.780 -0.927 RESID 35 (E): N 116.240 116.240 115.561 0.679 RESID 35 (E): C 177.344 177.344 178.152 -0.808 RESID 35 (E): CA 58.325 58.325 58.906 -0.581 RESID 35 (E): CB 28.896 28.896 28.460 0.436 RESID 35 (E): H 8.506 8.506 8.423 0.083 RESID 36 (V): N 117.206 117.206 119.745 -2.539 RESID 36 (V): C 176.812 176.812 178.007 -1.195 RESID 36 (V): CA 64.643 64.643 66.176 -1.533 RESID 36 (V): CB 30.708 30.708 31.265 -0.556 RESID 36 (V): H 8.179 8.179 8.019 0.160 RESID 37 (I): N 119.576 119.576 120.520 -0.944 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.267 0.027 RESID 37 (I): CB 34.031 34.031 35.466 -1.435 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.035 -1.044 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.180 -0.767 RESID 39 (M): C 177.328 177.328 178.435 -1.107 RESID 39 (M): CA 57.774 57.774 57.676 0.098 RESID 39 (M): CB 31.107 31.107 31.798 -0.691 RESID 39 (M): H 7.024 7.024 7.613 -0.589 RESID 40 (F): N 120.989 120.989 121.173 -0.184 RESID 40 (F): C 178.739 178.739 177.367 1.372 RESID 40 (F): CA 61.458 61.458 61.605 -0.147 RESID 40 (F): CB 37.571 37.571 38.797 -1.226 RESID 40 (F): H 8.736 8.736 8.885 -0.149 RESID 41 (S): N 114.834 114.834 114.604 0.230 RESID 41 (S): C 175.784 175.784 175.443 0.341 RESID 41 (S): CA 61.979 61.979 60.846 1.133 RESID 41 (S): H 8.329 8.329 8.003 0.326 RESID 42 (A): N 122.458 122.458 122.751 -0.293 RESID 42 (A): C 180.324 180.324 180.233 0.091 RESID 42 (A): CA 54.372 54.372 54.644 -0.272 RESID 42 (A): CB 17.418 17.418 18.890 -1.472 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.504 0.164 RESID 44 (S): C 174.789 174.789 174.256 0.533 RESID 44 (S): CA 57.032 57.032 57.049 -0.017 RESID 44 (S): CB 62.801 62.801 63.024 -0.223 RESID 44 (S): H 7.079 7.079 7.296 -0.217 RESID 45 (E): N 125.622 125.622 123.611 2.011 RESID 45 (E): C 178.227 178.227 177.675 0.552 RESID 45 (E): CA 57.752 57.752 57.552 0.200 RESID 45 (E): CB 28.288 28.288 29.544 -1.256 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.195 3.633 RESID 46 (G): C 174.318 174.318 173.779 0.539 RESID 46 (G): CA 45.438 45.438 45.273 0.166 RESID 46 (G): H 9.212 9.212 8.566 0.646 RESID 47 (A): N 120.284 120.284 124.905 -4.621 RESID 47 (A): C 178.457 178.457 177.288 1.169 RESID 47 (A): CA 52.699 52.699 52.031 0.668 RESID 47 (A): CB 19.291 19.291 19.435 -0.144 RESID 47 (A): H 7.416 7.416 7.511 -0.095 RESID 48 (T): N 109.449 109.449 116.020 -6.571 RESID 48 (T): C 174.625 174.625 174.722 -0.097 RESID 48 (T): CA 59.499 59.499 60.292 -0.793 RESID 48 (T): CB 68.913 68.913 68.445 0.468 RESID 48 (T): H 8.718 8.718 8.040 0.678 RESID 49 (P): C 176.943 176.943 178.441 -1.498 RESID 49 (P): CA 66.751 66.751 66.392 0.359 RESID 49 (P): CB 29.736 29.736 31.604 -1.868 RESID 50 (Q): N 116.424 116.424 117.469 -1.045 RESID 50 (Q): C 178.919 178.919 177.857 1.062 RESID 50 (Q): CA 59.693 59.693 59.066 0.628 RESID 50 (Q): CB 28.084 28.084 27.956 0.128 RESID 50 (Q): H 8.342 8.342 7.909 0.433 RESID 51 (D): N 120.826 120.826 120.832 -0.006 RESID 51 (D): C 178.224 178.224 179.032 -0.808 RESID 51 (D): CA 57.228 57.228 57.315 -0.086 RESID 51 (D): CB 40.617 40.617 40.455 0.162 RESID 51 (D): H 7.919 7.919 7.683 0.236 RESID 52 (L): N 120.317 120.317 119.977 0.340 RESID 52 (L): C 178.982 178.982 179.081 -0.099 RESID 52 (L): CA 57.690 57.690 57.962 -0.272 RESID 52 (L): CB 39.442 39.442 41.777 -2.335 RESID 52 (L): H 8.039 8.039 8.341 -0.302 RESID 53 (N): N 118.163 118.163 117.351 0.812 RESID 53 (N): C 178.149 178.149 177.557 0.592 RESID 53 (N): CA 56.040 56.040 56.039 0.001 RESID 53 (N): CB 36.716 36.716 38.379 -1.663 RESID 53 (N): H 8.595 8.595 8.376 0.219 RESID 54 (T): N 120.183 120.183 118.084 2.099 RESID 54 (T): C 177.093 177.093 176.876 0.217 RESID 54 (T): CA 66.747 66.747 66.873 -0.126 RESID 54 (T): CB 67.605 67.605 68.786 -1.181 RESID 54 (T): H 8.362 8.362 7.993 0.369 RESID 55 (M): N 120.374 120.374 120.245 0.129 RESID 55 (M): C 179.477 179.477 179.391 0.086 RESID 55 (M): CA 59.922 59.922 59.555 0.367 RESID 55 (M): CB 32.091 32.091 32.529 -0.438 RESID 55 (M): H 7.905 7.905 7.985 -0.080 RESID 56 (L): N 121.034 121.034 120.969 0.065 RESID 56 (L): C 178.977 178.977 179.087 -0.110 RESID 56 (L): CA 57.690 57.690 58.160 -0.470 RESID 56 (L): CB 40.223 40.223 41.415 -1.192 RESID 56 (L): H 8.525 8.525 8.061 0.464 RESID 57 (N): N 116.447 116.447 117.475 -1.028 RESID 57 (N): C 177.102 177.102 177.313 -0.211 RESID 57 (N): CA 54.773 54.773 56.330 -1.556 RESID 57 (N): CB 37.490 37.490 38.645 -1.155 RESID 57 (N): H 8.375 8.375 8.557 -0.182 RESID 58 (T): N 111.724 111.724 115.027 -3.303 RESID 58 (T): C 174.958 174.958 175.926 -0.968 RESID 58 (T): CA 63.653 63.653 65.273 -1.620 RESID 58 (T): CB 68.986 68.986 69.138 -0.152 RESID 58 (T): H 7.483 7.483 7.826 -0.343 RESID 59 (V): N 120.153 120.153 115.084 5.069 RESID 59 (V): C 175.994 175.994 176.991 -0.997 RESID 59 (V): CA 62.564 62.564 60.512 2.052 RESID 59 (V): CB 30.523 30.523 31.806 -1.283 RESID 59 (V): H 7.307 7.307 7.507 -0.200 RESID 60 (G): N 113.309 113.309 110.658 2.651 RESID 60 (G): C 174.472 174.472 175.299 -0.827 RESID 60 (G): CA 44.892 44.892 47.254 -2.362 RESID 60 (G): H 8.197 8.197 7.552 0.645 RESID 61 (G): N 108.981 108.981 108.486 0.495 RESID 61 (G): C 173.931 173.931 175.369 -1.438 RESID 61 (G): CA 44.938 44.938 45.995 -1.057 RESID 61 (G): H 8.205 8.205 8.380 -0.175 RESID 62 (H): N 119.423 119.423 122.162 -2.739 RESID 62 (H): CA 55.375 55.375 55.914 -0.539 RESID 62 (H): CB 28.338 28.338 27.656 0.682 RESID 62 (H): H 8.249 8.249 7.765 0.484 RESID 63 (Q): N 120.112 120.112 124.930 -4.818 RESID 63 (Q): C 178.619 178.619 177.528 1.091 RESID 63 (Q): CA 60.016 60.016 59.642 0.374 RESID 63 (Q): CB 27.470 27.470 28.925 -1.456 RESID 63 (Q): H 8.312 8.312 7.921 0.391 RESID 64 (A): N 122.070 122.070 121.959 0.111 RESID 64 (A): C 180.645 180.645 179.271 1.374 RESID 64 (A): CA 54.363 54.363 54.891 -0.528 RESID 64 (A): CB 16.830 16.830 17.924 -1.094 RESID 64 (A): H 8.646 8.646 8.439 0.207 RESID 65 (A): N 122.101 122.101 121.820 0.281 RESID 65 (A): C 179.165 179.165 179.200 -0.035 RESID 65 (A): CA 54.323 54.323 54.861 -0.538 RESID 65 (A): CB 17.403 17.403 18.391 -0.988 RESID 65 (A): H 7.938 7.938 8.181 -0.243 RESID 66 (M): N 115.922 115.922 118.941 -3.019 RESID 66 (M): C 179.437 179.437 178.020 1.417 RESID 66 (M): CA 56.210 56.210 58.960 -2.750 RESID 66 (M): CB 29.680 29.680 32.546 -2.866 RESID 66 (M): H 8.328 8.328 8.450 -0.122 RESID 67 (Q): N 120.598 120.598 119.595 1.003 RESID 67 (Q): C 178.374 178.374 178.435 -0.061 RESID 67 (Q): CA 58.420 58.420 59.128 -0.708 RESID 67 (Q): CB 26.882 26.882 28.663 -1.781 RESID 67 (Q): H 8.174 8.174 8.126 0.048 RESID 68 (M): N 119.693 119.693 118.256 1.437 RESID 68 (M): C 179.669 179.669 178.973 0.696 RESID 68 (M): CA 58.406 58.406 57.454 0.952 RESID 68 (M): CB 31.717 31.717 31.965 -0.248 RESID 68 (M): H 7.557 7.557 7.701 -0.144 RESID 69 (L): N 123.248 123.248 120.040 3.208 RESID 69 (L): C 178.454 178.454 178.930 -0.476 RESID 69 (L): CA 58.521 58.521 58.012 0.509 RESID 69 (L): CB 40.712 40.712 41.139 -0.427 RESID 69 (L): H 8.287 8.287 8.467 -0.180 RESID 70 (K): N 119.528 119.528 120.413 -0.885 RESID 70 (K): C 178.891 178.891 178.704 0.187 RESID 70 (K): CA 59.369 59.369 60.329 -0.960 RESID 70 (K): CB 30.800 30.800 32.304 -1.504 RESID 70 (K): H 8.306 8.306 8.374 -0.068 RESID 71 (E): N 119.059 119.059 118.131 0.928 RESID 71 (E): C 179.464 179.464 179.249 0.215 RESID 71 (E): CA 59.103 59.103 59.374 -0.271 RESID 71 (E): CB 28.395 28.395 29.582 -1.187 RESID 71 (E): H 8.163 8.163 7.955 0.208 RESID 72 (T): N 117.976 117.976 117.344 0.632 RESID 72 (T): C 175.916 175.916 176.331 -0.415 RESID 72 (T): CA 66.907 66.907 67.311 -0.404 RESID 72 (T): CB 68.163 68.163 68.781 -0.618 RESID 72 (T): H 7.794 7.794 7.698 0.096 RESID 73 (I): N 122.293 122.293 121.402 0.891 RESID 73 (I): C 176.844 176.844 177.592 -0.748 RESID 73 (I): CA 65.347 65.347 66.066 -0.719 RESID 73 (I): CB 37.020 37.020 37.906 -0.886 RESID 73 (I): H 8.260 8.260 8.511 -0.251 RESID 74 (N): N 116.956 116.956 117.653 -0.697 RESID 74 (N): C 178.642 178.642 177.414 1.228 RESID 74 (N): CA 55.588 55.588 56.555 -0.967 RESID 74 (N): CB 37.023 37.023 38.348 -1.325 RESID 74 (N): H 8.165 8.165 8.526 -0.361 RESID 75 (E): N 122.128 122.128 120.369 1.759 RESID 75 (E): C 179.549 179.549 178.623 0.926 RESID 75 (E): CA 58.896 58.896 59.298 -0.402 RESID 75 (E): CB 28.408 28.408 29.383 -0.975 RESID 75 (E): H 7.915 7.915 7.863 0.052 RESID 76 (E): N 120.857 120.857 118.757 2.100 RESID 76 (E): C 179.419 179.419 178.447 0.972 RESID 76 (E): CA 57.647 57.647 58.277 -0.630 RESID 76 (E): CB 26.078 26.078 28.328 -2.250 RESID 76 (E): H 8.090 8.090 8.095 -0.005 RESID 77 (A): N 124.318 124.318 121.282 3.036 RESID 77 (A): C 178.886 178.886 179.591 -0.705 RESID 77 (A): CA 54.437 54.437 54.876 -0.439 RESID 77 (A): CB 16.640 16.640 17.987 -1.347 RESID 77 (A): H 8.246 8.246 7.930 0.316 RESID 78 (A): N 119.667 119.667 120.602 -0.935 RESID 78 (A): C 181.374 181.374 179.611 1.763 RESID 78 (A): CA 54.261 54.261 54.766 -0.505 RESID 78 (A): CB 16.777 16.777 18.285 -1.508 RESID 78 (A): H 7.439 7.439 7.614 -0.175 RESID 79 (E): N 121.472 121.472 118.517 2.955 RESID 79 (E): C 178.435 178.435 178.469 -0.034 RESID 79 (E): CA 58.099 58.099 58.623 -0.524 RESID 79 (E): CB 28.086 28.086 29.355 -1.268 RESID 79 (E): H 7.696 7.696 7.643 0.053 RESID 80 (W): N 121.572 121.572 122.950 -1.378 RESID 80 (W): C 179.617 179.617 177.861 1.756 RESID 80 (W): CA 61.361 61.361 60.762 0.599 RESID 80 (W): CB 28.839 28.839 29.567 -0.728 RESID 80 (W): H 8.413 8.413 8.849 -0.436 RESID 81 (D): N 120.002 120.002 119.607 0.395 RESID 81 (D): C 178.558 178.558 178.117 0.441 RESID 81 (D): CA 57.136 57.136 56.804 0.332 RESID 81 (D): CB 38.951 38.951 40.477 -1.526 RESID 81 (D): H 8.161 8.161 8.194 -0.033 RESID 82 (R): N 121.010 121.010 119.009 2.001 RESID 82 (R): C 178.218 178.218 178.421 -0.203 RESID 82 (R): CA 58.773 58.773 58.093 0.680 RESID 82 (R): CB 29.605 29.605 29.946 -0.341 RESID 82 (R): H 7.766 7.766 7.345 0.421 RESID 83 (L): N 117.107 117.107 117.033 0.074 RESID 83 (L): C 176.303 176.303 176.702 -0.399 RESID 83 (L): CA 54.728 54.728 56.434 -1.706 RESID 83 (L): CB 41.570 41.570 42.479 -0.909 RESID 83 (L): H 7.525 7.525 7.689 -0.164 RESID 84 (H): N 117.358 117.358 115.614 1.744 RESID 84 (H): CA 52.667 52.667 52.627 0.040 RESID 84 (H): CB 26.492 26.492 28.588 -2.096 RESID 84 (H): H 7.603 7.603 7.669 -0.066 RESID 85 (P): C 177.121 177.121 177.143 -0.022 RESID 85 (P): CA 62.693 62.693 62.358 0.335 RESID 85 (P): CB 30.970 30.970 32.193 -1.223 RESID 86 (V): N 121.059 121.059 119.866 1.193 RESID 86 (V): C 176.303 176.303 175.335 0.968 RESID 86 (V): CA 61.702 61.702 62.772 -1.070 RESID 86 (V): CB 31.957 31.957 32.191 -0.234 RESID 86 (V): H 8.126 8.126 8.181 -0.055 RESID 87 (H): N 125.415 125.415 125.438 -0.023 RESID 87 (H): CA 55.425 55.425 55.507 -0.082 RESID 87 (H): CB 29.192 29.192 30.552 -1.360 RESID 87 (H): H 8.746 8.746 8.452 0.294 RESID 88 (A): N 127.648 127.648 127.602 0.046 RESID 88 (A): C 177.480 177.480 177.686 -0.206 RESID 88 (A): CA 51.855 51.855 52.646 -0.791 RESID 88 (A): CB 18.400 18.400 19.110 -0.710 RESID 88 (A): H 8.377 8.377 8.568 -0.191 RESID 89 (G): N 109.302 109.302 108.932 0.370 RESID 89 (G): C 171.236 171.236 173.042 -1.806 RESID 89 (G): CA 43.948 43.948 44.017 -0.069 RESID 89 (G): H 7.929 7.929 8.197 -0.268 RESID 90 (P): C 176.953 176.953 176.231 0.722 RESID 90 (P): CA 62.511 62.511 62.557 -0.046 RESID 90 (P): CB 31.228 31.228 32.459 -1.231 RESID 91 (I): N 122.181 122.181 122.093 0.088 RESID 91 (I): C 175.776 175.776 176.118 -0.342 RESID 91 (I): CA 59.711 59.711 59.771 -0.060 RESID 91 (I): CB 37.679 37.679 37.885 -0.206 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.595 0.151 RESID 92 (A): C 175.049 175.049 176.944 -1.895 RESID 92 (A): CA 50.054 50.054 50.925 -0.871 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.365 -0.105 RESID 93 (P): C 178.165 178.165 177.179 0.986 RESID 93 (P): CA 63.580 63.580 64.463 -0.883 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.728 8.547 RESID 94 (G): C 174.269 174.269 173.906 0.363 RESID 94 (G): CA 44.895 44.895 44.939 -0.044 RESID 94 (G): H 8.610 8.610 8.144 0.466 RESID 95 (Q): N 120.052 120.052 118.511 1.541 RESID 95 (Q): C 175.195 175.195 175.143 0.052 RESID 95 (Q): CA 54.175 54.175 54.301 -0.126 RESID 95 (Q): CB 28.925 28.925 31.360 -2.435 RESID 95 (Q): H 7.785 7.785 7.895 -0.110 RESID 96 (M): N 121.572 121.572 120.248 1.324 RESID 96 (M): C 176.072 176.072 175.423 0.649 RESID 96 (M): CA 54.297 54.297 54.172 0.125 RESID 96 (M): CB 33.491 33.491 35.045 -1.554 RESID 96 (M): H 8.414 8.414 8.383 0.031 RESID 97 (R): N 123.907 123.907 127.119 -3.212 RESID 97 (R): C 174.875 174.875 175.817 -0.942 RESID 97 (R): CA 54.851 54.851 56.676 -1.825 RESID 97 (R): CB 29.102 29.102 31.396 -2.294 RESID 97 (R): H 8.664 8.664 8.558 0.106 RESID 98 (E): N 123.482 123.482 124.775 -1.293 RESID 98 (E): C 174.698 174.698 175.251 -0.553 RESID 98 (E): CA 53.830 53.830 54.787 -0.957 RESID 98 (E): CB 28.870 28.870 29.775 -0.905 RESID 98 (E): H 8.642 8.642 8.759 -0.117 RESID 99 (P): C 177.311 177.311 176.479 0.832 RESID 99 (P): CA 62.255 62.255 62.072 0.184 RESID 100 (R): N 122.208 122.208 120.445 1.763 RESID 100 (R): C 178.541 178.541 178.483 0.058 RESID 100 (R): CA 52.801 52.801 55.161 -2.360 RESID 100 (R): CB 29.642 29.642 31.869 -2.227 RESID 100 (R): H 9.697 9.697 8.972 0.725 RESID 101 (G): N 117.170 117.170 109.231 7.939 RESID 101 (G): C 176.082 176.082 176.063 0.019 RESID 101 (G): CA 48.020 48.020 47.348 0.672 RESID 101 (G): H 11.573 11.573 9.273 2.300 RESID 102 (S): N 115.094 115.094 115.543 -0.449 RESID 102 (S): C 176.937 176.937 175.806 1.131 RESID 102 (S): CA 60.434 60.434 61.139 -0.706 RESID 102 (S): CB 61.273 61.273 62.274 -1.001 RESID 102 (S): H 9.196 9.196 8.425 0.771 RESID 103 (D): N 123.328 123.328 123.775 -0.447 RESID 103 (D): C 179.792 179.792 178.049 1.743 RESID 103 (D): CA 56.436 56.436 57.019 -0.583 RESID 103 (D): CB 40.620 40.620 40.361 0.259 RESID 103 (D): H 7.310 7.310 7.335 -0.025 RESID 104 (I): N 126.102 126.102 119.037 7.065 RESID 104 (I): C 172.720 172.720 176.494 -3.774 RESID 104 (I): CA 65.307 65.307 63.971 1.337 RESID 104 (I): CB 35.733 35.733 37.402 -1.669 RESID 104 (I): H 7.372 7.372 7.411 -0.039 RESID 105 (A): N 112.554 112.554 118.228 -5.674 RESID 105 (A): C 177.247 177.247 177.560 -0.313 RESID 105 (A): CA 50.100 50.100 51.618 -1.518 RESID 105 (A): CB 17.583 17.583 19.122 -1.539 RESID 105 (A): H 6.904 6.904 7.529 -0.625 RESID 106 (G): N 102.538 102.538 106.861 -4.323 RESID 106 (G): C 173.806 173.806 175.568 -1.762 RESID 106 (G): CA 44.927 44.927 45.734 -0.807 RESID 106 (G): H 6.898 6.898 7.256 -0.358 RESID 107 (T): N 113.544 113.544 114.897 -1.353 RESID 107 (T): C 177.016 177.016 175.790 1.226 RESID 107 (T): CA 63.516 63.516 64.986 -1.470 RESID 107 (T): CB 68.163 68.163 68.904 -0.741 RESID 107 (T): H 8.163 8.163 7.921 0.242 RESID 108 (T): N 106.573 106.573 111.988 -5.415 RESID 108 (T): C 173.268 173.268 173.982 -0.714 RESID 108 (T): CA 60.605 60.605 61.759 -1.154 RESID 108 (T): CB 68.841 68.841 69.748 -0.907 RESID 108 (T): H 7.075 7.075 7.588 -0.513 RESID 109 (S): N 112.536 112.536 116.133 -3.597 RESID 109 (S): C 174.094 174.094 173.180 0.914 RESID 109 (S): CA 53.701 53.701 57.288 -3.587 RESID 109 (S): CB 65.895 65.895 64.684 1.211 RESID 109 (S): H 7.060 7.060 7.910 -0.850 RESID 110 (T): N 113.004 113.004 116.824 -3.820 RESID 110 (T): C 175.876 175.876 175.449 0.427 RESID 110 (T): CA 59.162 59.162 61.655 -2.493 RESID 110 (T): CB 70.769 70.769 70.233 0.536 RESID 110 (T): H 8.787 8.787 8.328 0.459 RESID 111 (L): N 122.967 122.967 125.646 -2.679 RESID 111 (L): C 178.174 178.174 178.399 -0.225 RESID 111 (L): CA 56.860 56.860 58.020 -1.161 RESID 111 (L): CB 39.984 39.984 41.606 -1.622 RESID 111 (L): H 8.741 8.741 8.603 0.138 RESID 112 (Q): N 116.024 116.024 117.846 -1.822 RESID 112 (Q): C 179.694 179.694 177.930 1.764 RESID 112 (Q): CA 59.104 59.104 59.691 -0.587 RESID 112 (Q): CB 26.831 26.831 27.742 -0.911 RESID 112 (Q): H 8.081 8.081 8.730 -0.649 RESID 113 (E): N 121.141 121.141 118.621 2.520 RESID 113 (E): C 177.759 177.759 179.050 -1.291 RESID 113 (E): CA 58.358 58.358 59.350 -0.992 RESID 113 (E): CB 28.283 28.283 28.694 -0.411 RESID 113 (E): H 7.593 7.593 8.474 -0.881 RESID 114 (Q): N 118.198 118.198 119.609 -1.411 RESID 114 (Q): C 178.242 178.242 178.774 -0.532 RESID 114 (Q): CA 59.583 59.583 59.393 0.190 RESID 114 (Q): CB 26.944 26.944 28.902 -1.958 RESID 114 (Q): H 7.933 7.933 8.204 -0.271 RESID 115 (I): N 118.448 118.448 120.034 -1.586 RESID 115 (I): C 179.560 179.560 178.152 1.408 RESID 115 (I): CA 65.155 65.155 64.940 0.215 RESID 115 (I): CB 37.279 37.279 37.712 -0.433 RESID 115 (I): H 8.568 8.568 8.627 -0.059 RESID 116 (G): N 111.302 111.302 107.991 3.311 RESID 116 (G): C 176.050 176.050 176.771 -0.721 RESID 116 (G): CA 46.771 46.771 46.907 -0.136 RESID 116 (G): H 8.091 8.091 8.211 -0.120 RESID 117 (W): N 121.876 121.876 123.452 -1.576 RESID 117 (W): C 178.942 178.942 178.238 0.704 RESID 117 (W): CA 61.621 61.621 59.696 1.925 RESID 117 (W): CB 26.857 26.857 29.304 -2.447 RESID 117 (W): H 8.199 8.199 8.034 0.165 RESID 118 (M): N 116.528 116.528 117.715 -1.187 RESID 118 (M): C 177.384 177.384 177.257 0.127 RESID 118 (M): CA 59.275 59.275 58.838 0.437 RESID 118 (M): CB 33.959 33.959 33.031 0.929 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 109.374 -4.338 RESID 119 (T): C 173.698 173.698 174.464 -0.766 RESID 119 (T): CA 60.667 60.667 61.492 -0.825 RESID 119 (T): CB 69.513 69.513 69.631 -0.118 RESID 119 (T): H 7.840 7.840 7.840 -0.000 RESID 120 (H): N 123.828 123.828 123.739 0.089 RESID 120 (H): CA 56.865 56.865 57.140 -0.275 RESID 120 (H): CB 28.064 28.064 31.154 -3.090 RESID 120 (H): H 7.160 7.160 7.756 -0.596 RESID 121 (N): N 119.862 119.862 120.539 -0.677 RESID 121 (N): C 172.676 172.676 173.935 -1.259 RESID 121 (N): CA 48.832 48.832 51.204 -2.372 RESID 121 (N): CB 39.097 39.097 38.430 0.667 RESID 121 (N): H 7.310 7.310 7.678 -0.368 RESID 123 (P): C 177.534 177.534 176.292 1.242 RESID 123 (P): CA 63.741 63.741 63.271 0.470 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.373 0.552 RESID 124 (I): C 176.283 176.283 174.700 1.583 RESID 124 (I): CA 58.730 58.730 58.035 0.695 RESID 124 (I): CB 37.233 37.233 38.376 -1.143 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.957 -0.089 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.041 -2.259 RESID 126 (V): N 116.272 116.272 119.087 -2.815 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.537 -0.168 RESID 126 (V): CB 29.835 29.835 30.651 -0.817 RESID 126 (V): H 8.968 8.968 8.038 0.930 RESID 127 (G): N 106.453 106.453 108.320 -1.867 RESID 127 (G): C 174.703 174.703 175.646 -0.943 RESID 127 (G): CA 46.759 46.759 47.252 -0.493 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.057 -0.398 RESID 128 (E): C 179.564 179.564 178.806 0.758 RESID 128 (E): CA 57.803 57.803 58.996 -1.193 RESID 128 (E): CB 28.427 28.427 29.485 -1.058 RESID 128 (E): H 7.491 7.491 7.577 -0.086 RESID 129 (I): N 121.519 121.519 120.126 1.393 RESID 129 (I): C 176.160 176.160 177.331 -1.171 RESID 129 (I): CA 64.796 64.796 64.990 -0.194 RESID 129 (I): CB 37.048 37.048 37.618 -0.570 RESID 129 (I): H 7.994 7.994 7.948 0.046 RESID 130 (Y): N 117.160 117.160 119.489 -2.329 RESID 130 (Y): C 178.253 178.253 177.103 1.150 RESID 130 (Y): CA 55.169 55.169 59.853 -4.684 RESID 130 (Y): CB 35.832 35.832 37.801 -1.969 RESID 130 (Y): H 7.161 7.161 7.653 -0.492 RESID 131 (K): N 116.788 116.788 119.478 -2.690 RESID 131 (K): C 177.725 177.725 178.611 -0.886 RESID 131 (K): CA 59.987 59.987 59.791 0.195 RESID 131 (K): CB 31.065 31.065 32.172 -1.107 RESID 131 (K): H 7.892 7.892 7.822 0.070 RESID 132 (R): N 118.026 118.026 119.696 -1.670 RESID 132 (R): C 179.174 179.174 178.814 0.360 RESID 132 (R): CA 59.443 59.443 59.648 -0.205 RESID 132 (R): CB 28.352 28.352 30.043 -1.690 RESID 132 (R): H 7.443 7.443 7.781 -0.338 RESID 133 (W): N 122.221 122.221 118.566 3.655 RESID 133 (W): C 178.412 178.412 178.915 -0.503 RESID 133 (W): CA 57.964 57.964 58.901 -0.937 RESID 133 (W): CB 28.473 28.473 28.584 -0.111 RESID 133 (W): H 7.838 7.838 7.554 0.284 RESID 134 (I): N 119.651 119.651 120.004 -0.353 RESID 134 (I): C 178.206 178.206 178.263 -0.057 RESID 134 (I): CA 64.967 64.967 65.787 -0.820 RESID 134 (I): CB 36.899 36.899 37.460 -0.561 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.006 1.557 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.746 65.746 65.368 0.378 RESID 135 (I): CB 36.587 36.587 37.684 -1.097 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.909 2.001 RESID 136 (L): C 180.667 180.667 178.836 1.831 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.374 -1.097 RESID 136 (L): H 8.195 8.195 8.216 -0.021 RESID 137 (G): N 108.300 108.300 106.765 1.535 RESID 137 (G): C 175.559 175.559 176.132 -0.573 RESID 137 (G): CA 47.114 47.114 47.155 -0.041 RESID 137 (G): H 8.104 8.104 7.993 0.111 RESID 138 (L): N 123.101 123.101 122.542 0.559 RESID 138 (L): C 178.850 178.850 178.644 0.206 RESID 138 (L): CA 57.568 57.568 57.745 -0.177 RESID 138 (L): CB 40.986 40.986 41.580 -0.594 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.852 117.852 117.655 0.197 RESID 139 (N): C 177.742 177.742 177.369 0.373 RESID 139 (N): CA 56.533 56.533 56.524 0.009 RESID 139 (N): CB 38.540 38.540 38.353 0.187 RESID 139 (N): H 8.600 8.600 8.319 0.281 RESID 140 (K): N 119.693 119.693 120.541 -0.848 RESID 140 (K): C 178.941 178.941 179.075 -0.134 RESID 140 (K): CA 59.532 59.532 58.506 1.026 RESID 140 (K): CB 31.590 31.590 32.014 -0.424 RESID 140 (K): H 7.498 7.498 7.563 -0.065 RESID 141 (I): N 120.496 120.496 120.493 0.003 RESID 141 (I): C 178.242 178.242 177.535 0.707 RESID 141 (I): CA 64.715 64.715 65.563 -0.848 RESID 141 (I): CB 37.361 37.361 38.051 -0.690 RESID 141 (I): H 7.830 7.830 7.846 -0.016 RESID 142 (V): N 118.907 118.907 121.062 -2.155 RESID 142 (V): C 178.837 178.837 177.915 0.922 RESID 142 (V): CA 65.073 65.073 66.036 -0.963 RESID 142 (V): CB 30.815 30.815 32.035 -1.220 RESID 142 (V): H 8.405 8.405 8.237 0.168 RESID 143 (R): N 118.053 118.053 117.418 0.635 RESID 143 (R): C 177.905 177.905 178.564 -0.659 RESID 143 (R): CA 57.985 57.985 58.990 -1.005 RESID 143 (R): CB 29.022 29.022 30.428 -1.406 RESID 143 (R): H 7.497 7.497 8.110 -0.613 RESID 144 (M): N 117.938 117.938 119.228 -1.290 RESID 144 (M): C 177.038 177.038 177.619 -0.581 RESID 144 (M): CA 57.002 57.002 58.501 -1.499 RESID 144 (M): CB 31.937 31.937 33.374 -1.437 RESID 144 (M): H 7.794 7.794 7.764 0.030 RESID 145 (Y): N 117.996 117.996 121.489 -3.493 RESID 145 (Y): C 175.823 175.823 173.966 1.857 RESID 145 (Y): CA 58.392 58.392 57.688 0.704 RESID 145 (Y): CB 38.055 38.055 36.632 1.423 RESID 145 (Y): H 7.957 7.957 7.985 -0.028 RESID 146 (S): N 117.703 117.703 115.210 2.493 RESID 146 (S): CA 55.843 55.843 55.405 0.438 RESID 146 (S): CB 62.819 62.819 62.901 -0.082 RESID 146 (S): H 7.816 7.816 7.674 0.142 RESID 147 (P): C 177.307 177.307 176.777 0.530 RESID 147 (P): CA 62.982 62.982 63.945 -0.963 RESID 147 (P): CB 31.105 31.105 32.189 -1.084 RESID 148 (T): N 114.189 114.189 110.377 3.812 RESID 148 (T): C 174.384 174.384 173.128 1.256 RESID 148 (T): CA 61.754 61.754 61.537 0.217 RESID 148 (T): CB 69.126 69.126 70.615 -1.489 RESID 148 (T): H 8.243 8.243 7.603 0.640 RESID 149 (S): N 118.039 118.039 120.825 -2.786 RESID 149 (S): C 176.049 176.049 172.893 3.156 RESID 149 (S): CA 57.084 57.084 57.227 -0.143 RESID 149 (S): CB 63.773 63.773 66.305 -2.532 RESID 149 (S): H 8.209 8.209 8.566 -0.357 RESID 150 (I): N 123.218 123.218 119.301 3.917 RESID 150 (I): C 175.838 175.838 175.781 0.057 RESID 150 (I): CA 61.409 61.409 62.360 -0.951 RESID 150 (I): CB 37.304 37.304 38.288 -0.983 RESID 150 (I): H 8.462 8.462 8.450 0.012 RESID 151 (L): N 120.025 120.025 124.045 -4.020 RESID 151 (L): C 177.716 177.716 176.449 1.267 RESID 151 (L): CA 56.064 56.064 57.570 -1.506 RESID 151 (L): CB 40.557 40.557 41.292 -0.735 RESID 151 (L): H 7.571 7.571 8.090 -0.519 RESID 152 (D): N 116.908 116.908 114.977 1.931 RESID 152 (D): C 175.895 175.895 175.734 0.161 RESID 152 (D): CA 53.746 53.746 53.271 0.475 RESID 152 (D): CB 41.286 41.286 40.134 1.152 RESID 152 (D): H 7.630 7.630 8.501 -0.871 RESID 153 (I): N 122.319 122.319 123.885 -1.566 RESID 153 (I): C 173.853 173.853 174.799 -0.946 RESID 153 (I): CA 59.638 59.638 60.867 -1.229 RESID 153 (I): CB 34.747 34.747 35.814 -1.067 RESID 153 (I): H 7.403 7.403 7.551 -0.148 RESID 154 (R): N 124.387 124.387 126.649 -2.262 RESID 154 (R): C 175.827 175.827 175.060 0.767 RESID 154 (R): CA 53.765 53.765 54.062 -0.297 RESID 154 (R): CB 31.680 31.680 32.843 -1.163 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 125.834 1.415 RESID 155 (Q): C 177.138 177.138 176.237 0.901 RESID 155 (Q): CA 55.402 55.402 56.231 -0.829 RESID 155 (Q): CB 26.369 26.369 29.039 -2.670 RESID 155 (Q): H 7.672 7.672 7.672 -0.000 RESID 156 (G): N 116.938 116.938 113.543 3.395 RESID 156 (G): C 173.487 173.487 174.871 -1.384 RESID 156 (G): CA 44.636 44.636 43.375 1.261 RESID 156 (G): H 9.758 9.758 8.934 0.824 RESID 157 (P): C 177.032 177.032 177.516 -0.484 RESID 157 (P): CA 65.230 65.230 64.685 0.545 RESID 157 (P): CB 29.734 29.734 32.159 -2.425 RESID 158 (K): N 115.461 115.461 117.090 -1.629 RESID 158 (K): C 175.647 175.647 175.816 -0.169 RESID 158 (K): CA 53.583 53.583 55.272 -1.688 RESID 158 (K): CB 31.253 31.253 33.159 -1.906 RESID 158 (K): H 8.450 8.450 8.007 0.443 RESID 159 (E): N 126.095 126.095 121.529 4.566 RESID 159 (E): C 174.613 174.613 174.850 -0.237 RESID 159 (E): CA 53.043 53.043 53.687 -0.644 RESID 159 (E): CB 30.960 30.960 30.338 0.622 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.963 0.602 RESID 160 (P): CA 62.981 62.981 63.223 -0.242 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.016 3.271 RESID 161 (F): C 176.802 176.802 176.872 -0.070 RESID 161 (F): CA 62.535 62.535 62.062 0.473 RESID 161 (F): CB 38.448 38.448 39.872 -1.424 RESID 161 (F): H 9.394 9.394 9.213 0.181 RESID 162 (R): N 116.012 116.012 117.808 -1.796 RESID 162 (R): C 177.306 177.306 177.953 -0.647 RESID 162 (R): CA 59.309 59.309 59.029 0.280 RESID 162 (R): CB 28.973 28.973 28.973 0.000 RESID 162 (R): H 8.971 8.971 8.644 0.327 RESID 163 (D): N 119.311 119.311 120.313 -1.002 RESID 163 (D): C 178.200 178.200 177.444 0.756 RESID 163 (D): CA 56.674 56.674 56.642 0.033 RESID 163 (D): CB 39.404 39.404 40.786 -1.382 RESID 163 (D): H 6.904 6.904 7.779 -0.875 RESID 164 (Y): N 124.751 124.751 121.807 2.944 RESID 164 (Y): C 175.827 175.827 177.611 -1.784 RESID 164 (Y): CA 59.022 59.022 60.877 -1.855 RESID 164 (Y): CB 37.334 37.334 38.218 -0.884 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.890 1.561 RESID 165 (V): C 177.809 177.809 177.700 0.109 RESID 165 (V): CA 65.890 65.890 66.808 -0.918 RESID 165 (V): CB 30.516 30.516 31.100 -0.584 RESID 165 (V): H 8.199 8.199 7.977 0.222 RESID 166 (D): N 117.911 117.911 119.443 -1.532 RESID 166 (D): C 178.810 178.810 178.584 0.226 RESID 166 (D): CA 57.211 57.211 57.388 -0.177 RESID 166 (D): CB 40.419 40.419 40.596 -0.177 RESID 166 (D): H 7.436 7.436 7.771 -0.335 RESID 167 (R): N 119.417 119.417 119.480 -0.063 RESID 167 (R): C 178.956 178.956 178.688 0.268 RESID 167 (R): CA 59.500 59.500 58.909 0.591 RESID 167 (R): CB 29.748 29.748 29.764 -0.016 RESID 167 (R): H 7.846 7.846 7.927 -0.081 RESID 168 (F): N 124.802 124.802 121.534 3.268 RESID 168 (F): C 177.173 177.173 177.086 0.087 RESID 168 (F): CA 61.738 61.738 61.901 -0.163 RESID 168 (F): CB 38.397 38.397 38.757 -0.360 RESID 168 (F): H 8.937 8.937 8.576 0.361 RESID 169 (Y): N 116.773 116.773 119.558 -2.785 RESID 169 (Y): C 178.933 178.933 177.316 1.617 RESID 169 (Y): CA 62.795 62.795 61.747 1.048 RESID 169 (Y): CB 36.463 36.463 38.593 -2.131 RESID 169 (Y): H 8.588 8.588 8.714 -0.126 RESID 170 (K): N 121.137 121.137 119.661 1.476 RESID 170 (K): C 179.460 179.460 178.974 0.486 RESID 170 (K): CA 59.469 59.469 59.844 -0.375 RESID 170 (K): CB 31.416 31.416 32.298 -0.882 RESID 170 (K): H 8.188 8.188 8.351 -0.163 RESID 171 (T): N 117.164 117.164 116.412 0.752 RESID 171 (T): C 175.757 175.757 176.553 -0.796 RESID 171 (T): CA 65.985 65.985 66.367 -0.382 RESID 171 (T): CB 67.866 67.866 68.727 -0.861 RESID 171 (T): H 7.593 7.593 7.855 -0.262 RESID 172 (L): N 122.652 122.652 122.451 0.201 RESID 172 (L): C 178.272 178.272 178.091 0.181 RESID 172 (L): CA 57.093 57.093 57.557 -0.464 RESID 172 (L): CB 41.061 41.061 41.430 -0.369 RESID 172 (L): H 7.822 7.822 8.084 -0.262 RESID 173 (R): N 116.836 116.836 117.746 -0.910 RESID 173 (R): C 177.861 177.861 177.741 0.120 RESID 173 (R): CA 57.454 57.454 57.760 -0.306 RESID 173 (R): CB 28.836 28.836 29.346 -0.510 RESID 173 (R): H 7.868 7.868 7.925 -0.057 RESID 174 (A): N 122.072 122.072 118.543 3.529 RESID 174 (A): C 178.754 178.754 177.266 1.488 RESID 174 (A): CA 53.140 53.140 52.316 0.825 RESID 174 (A): CB 17.696 17.696 19.149 -1.453 RESID 174 (A): H 7.502 7.502 7.254 0.248 RESID 175 (E): N 118.608 118.608 119.778 -1.170 RESID 175 (E): CA 56.862 56.862 55.182 1.680 RESID 175 (E): CB 29.061 29.061 30.497 -1.435 RESID 175 (E): H 7.891 7.891 7.377 0.514 RESID 176 (Q): C 176.010 176.010 174.565 1.445 RESID 176 (Q): CA 55.871 55.871 54.791 1.079 RESID 176 (Q): CB 27.612 27.612 27.116 0.496 RESID 177 (A): N 123.211 123.211 126.069 -2.858 RESID 177 (A): C 177.935 177.935 176.179 1.756 RESID 177 (A): CA 52.492 52.492 51.027 1.465 RESID 177 (A): CB 18.267 18.267 21.074 -2.807 RESID 177 (A): H 7.910 7.910 7.919 -0.009 RESID 178 (S): N 114.405 114.405 114.771 -0.366 RESID 178 (S): C 174.829 174.829 176.122 -1.293 RESID 178 (S): CA 57.818 57.818 58.376 -0.558 RESID 178 (S): CB 63.324 63.324 64.276 -0.952 RESID 178 (S): H 8.050 8.050 8.248 -0.198 RESID 179 (Q): N 121.601 121.601 123.185 -1.584 RESID 179 (Q): CA 56.477 56.477 58.904 -2.427 RESID 179 (Q): CB 28.612 28.612 28.768 -0.156 RESID 179 (Q): H 8.387 8.387 8.892 -0.505 RESID 182 (K): C 177.038 177.038 178.836 -1.798 RESID 183 (N): N 119.440 119.440 118.939 0.501 RESID 183 (N): C 175.535 175.535 177.095 -1.560 RESID 183 (N): CA 53.510 53.510 56.056 -2.546 RESID 183 (N): CB 38.063 38.063 38.279 -0.216 RESID 183 (N): H 8.361 8.361 8.318 0.043 RESID 184 (A): N 123.874 123.874 122.147 1.727 RESID 184 (A): C 178.395 178.395 179.468 -1.073 RESID 184 (A): CA 53.252 53.252 55.097 -1.845 RESID 184 (A): CB 18.013 18.013 18.307 -0.294 RESID 184 (A): H 8.113 8.113 7.637 0.476 RESID 185 (A): N 122.374 122.374 121.262 1.112 RESID 185 (A): C 179.011 179.011 179.400 -0.389 RESID 185 (A): CA 52.991 52.991 55.596 -2.606 RESID 185 (A): CB 17.509 17.509 18.456 -0.947 RESID 185 (A): H 8.228 8.228 7.865 0.363 RESID 186 (T): N 114.868 114.868 111.403 3.465 RESID 186 (T): C 175.524 175.524 176.595 -1.071 RESID 186 (T): CA 64.805 64.805 65.920 -1.115 RESID 186 (T): CB 68.599 68.599 68.826 -0.228 RESID 186 (T): H 8.065 8.065 8.022 0.043 RESID 187 (E): N 120.429 120.429 121.116 -0.687 RESID 187 (E): C 177.966 177.966 177.773 0.193 RESID 187 (E): CA 59.121 59.121 58.628 0.493 RESID 187 (E): CB 28.388 28.388 30.297 -1.909 RESID 187 (E): H 8.501 8.501 8.166 0.335 RESID 188 (T): N 113.138 113.138 110.028 3.110 RESID 188 (T): C 176.432 176.432 175.879 0.553 RESID 188 (T): CA 64.518 64.518 63.364 1.154 RESID 188 (T): CB 68.412 68.412 70.478 -2.066 RESID 188 (T): H 7.655 7.655 8.189 -0.534 RESID 189 (L): N 123.675 123.675 124.844 -1.169 RESID 189 (L): C 177.464 177.464 177.704 -0.240 RESID 189 (L): CA 57.020 57.020 57.934 -0.914 RESID 189 (L): CB 41.061 41.061 41.750 -0.689 RESID 189 (L): H 7.774 7.774 7.782 -0.008 RESID 190 (L): N 119.986 119.986 119.336 0.650 RESID 190 (L): C 180.380 180.380 177.878 2.502 RESID 190 (L): CA 57.020 57.020 57.336 -0.316 RESID 190 (L): CB 40.622 40.622 41.246 -0.624 RESID 190 (L): H 7.555 7.555 7.639 -0.084 RESID 191 (V): N 117.204 117.204 114.649 2.555 RESID 191 (V): C 177.419 177.419 178.817 -1.398 RESID 191 (V): CA 65.633 65.633 65.386 0.247 RESID 191 (V): CB 30.956 30.956 31.706 -0.750 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 121.313 -3.903 RESID 192 (Q): C 177.688 177.688 177.706 -0.018 RESID 192 (Q): CA 58.390 58.390 58.565 -0.175 RESID 192 (Q): CB 27.993 27.993 28.623 -0.630 RESID 192 (Q): H 7.833 7.833 8.570 -0.737 RESID 193 (N): N 115.828 115.828 115.235 0.593 RESID 193 (N): C 174.885 174.885 173.962 0.923 RESID 193 (N): CA 52.412 52.412 52.771 -0.359 RESID 193 (N): CB 37.762 37.762 39.192 -1.430 RESID 193 (N): H 7.754 7.754 8.434 -0.680 RESID 194 (A): N 124.973 124.973 122.605 2.368 RESID 194 (A): C 175.707 175.707 176.790 -1.083 RESID 194 (A): CA 51.299 51.299 51.931 -0.632 RESID 194 (A): CB 17.899 17.899 19.625 -1.726 RESID 194 (A): H 7.223 7.223 7.468 -0.245 RESID 195 (N): N 119.681 119.681 119.723 -0.042 RESID 195 (N): C 172.979 172.979 175.362 -2.383 RESID 195 (N): CA 50.977 50.977 52.216 -1.239 RESID 195 (N): CB 34.826 34.826 37.653 -2.827 RESID 195 (N): H 8.998 8.998 8.243 0.755 RESID 196 (P): C 178.957 178.957 178.175 0.782 RESID 196 (P): CA 66.313 66.313 66.034 0.279 RESID 196 (P): CB 31.188 31.188 31.797 -0.609 RESID 197 (D): N 115.972 115.972 116.259 -0.287 RESID 197 (D): C 179.114 179.114 178.274 0.840 RESID 197 (D): CA 56.882 56.882 56.287 0.595 RESID 197 (D): CB 40.323 40.323 40.727 -0.404 RESID 197 (D): H 7.626 7.626 9.164 -1.538 RESID 198 (C): N 116.920 116.920 120.023 -3.103 RESID 198 (C): C 176.548 176.548 175.998 0.550 RESID 198 (C): CA 63.112 63.112 61.542 1.569 RESID 198 (C): CB 27.065 27.065 27.720 -0.655 RESID 198 (C): H 8.484 8.484 8.013 0.471 RESID 199 (K): N 122.047 122.047 121.155 0.892 RESID 199 (K): C 178.115 178.115 178.573 -0.458 RESID 199 (K): CA 60.964 60.964 60.105 0.859 RESID 199 (K): CB 31.374 31.374 32.383 -1.009 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.646 0.722 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.760 0.459 RESID 200 (T): CB 68.305 68.305 68.408 -0.103 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.424 -1.252 RESID 202 (L): C 180.658 180.658 178.979 1.679 RESID 202 (L): CA 57.088 57.088 57.717 -0.629 RESID 202 (L): CB 40.987 40.987 41.433 -0.446 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.375 0.989 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.896 0.401 RESID 203 (K): CB 30.704 30.704 32.579 -1.875 RESID 203 (K): H 8.407 8.407 8.451 -0.044 RESID 204 (A): N 120.509 120.509 121.021 -0.512 RESID 204 (A): C 178.811 178.811 177.613 1.198 RESID 204 (A): CA 52.929 52.929 51.784 1.145 RESID 204 (A): CB 17.493 17.493 19.329 -1.836 RESID 204 (A): H 7.076 7.076 7.418 -0.342 RESID 205 (L): N 118.566 118.566 120.253 -1.687 RESID 205 (L): C 178.468 178.468 177.508 0.960 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.791 -1.395 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.526 -2.549 RESID 206 (G): C 171.732 171.732 175.028 -3.296 RESID 206 (G): CA 43.912 43.912 44.314 -0.402 RESID 206 (G): H 7.392 7.392 8.404 -1.012 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.925 -0.908 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 107.006 2.984 RESID 208 (G): C 174.548 174.548 173.589 0.959 RESID 208 (G): CA 44.911 44.911 44.456 0.455 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.143 -0.472 RESID 209 (A): C 177.737 177.737 177.338 0.399 RESID 209 (A): CA 52.003 52.003 52.538 -0.535 RESID 209 (A): CB 18.649 18.649 19.694 -1.045 RESID 209 (A): H 7.060 7.060 7.625 -0.565 RESID 210 (T): N 113.573 113.573 117.258 -3.685 RESID 210 (T): C 175.876 175.876 175.731 0.145 RESID 210 (T): CA 59.969 59.969 61.065 -1.096 RESID 210 (T): CB 70.921 70.921 70.155 0.766 RESID 210 (T): H 8.509 8.509 8.212 0.297 RESID 211 (L): N 122.818 122.818 125.305 -2.487 RESID 211 (L): C 179.156 179.156 178.382 0.774 RESID 211 (L): CA 57.717 57.717 58.496 -0.779 RESID 211 (L): CB 40.094 40.094 41.653 -1.559 RESID 211 (L): H 8.808 8.808 8.772 0.036 RESID 212 (E): N 117.954 117.954 118.448 -0.494 RESID 212 (E): C 179.562 179.562 178.999 0.563 RESID 212 (E): CA 59.912 59.912 60.053 -0.141 RESID 212 (E): CB 28.175 28.175 28.799 -0.624 RESID 212 (E): H 8.486 8.486 8.948 -0.462 RESID 213 (E): N 120.923 120.923 119.667 1.256 RESID 213 (E): C 180.145 180.145 179.239 0.906 RESID 213 (E): CA 59.008 59.008 59.143 -0.135 RESID 213 (E): CB 28.702 28.702 29.345 -0.643 RESID 213 (E): H 7.686 7.686 7.453 0.233 RESID 214 (M): N 120.367 120.367 119.055 1.312 RESID 214 (M): C 177.479 177.479 178.461 -0.982 RESID 214 (M): CA 59.799 59.799 59.702 0.097 RESID 214 (M): CB 32.189 32.189 32.652 -0.463 RESID 214 (M): H 8.438 8.438 8.456 -0.018 RESID 215 (M): N 117.265 117.265 119.030 -1.765 RESID 215 (M): C 179.727 179.727 178.363 1.364 RESID 215 (M): CA 58.940 58.940 57.239 1.701 RESID 215 (M): CB 31.807 31.807 31.504 0.303 RESID 215 (M): H 8.680 8.680 8.435 0.245 RESID 216 (T): N 117.065 117.065 114.737 2.328 RESID 216 (T): C 176.723 176.723 177.246 -0.523 RESID 216 (T): CA 66.075 66.075 66.592 -0.517 RESID 216 (T): CB 68.120 68.120 68.633 -0.513 RESID 216 (T): H 8.238 8.238 7.954 0.284 RESID 217 (A): N 123.284 123.284 124.562 -1.278 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.445 -0.017 RESID 217 (A): CB 18.026 18.026 18.527 -0.501 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.338 -5.020 RESID 218 (C): C 175.569 175.569 174.056 1.513 RESID 218 (C): CA 59.945 59.945 57.904 2.041 RESID 218 (C): CB 27.627 27.627 28.163 -0.536 RESID 218 (C): H 7.318 7.318 7.672 -0.354 RESID 219 (Q): N 122.549 122.549 121.354 1.195 RESID 219 (Q): C 176.515 176.515 176.637 -0.122 RESID 219 (Q): CA 57.863 57.863 57.456 0.407 RESID 219 (Q): CB 27.685 27.685 28.902 -1.218 RESID 219 (Q): H 7.437 7.437 7.322 0.115 RESID 220 (G): N 110.115 110.115 113.763 -3.648 RESID 220 (G): C 174.546 174.546 174.002 0.544 RESID 220 (G): CA 44.931 44.931 45.444 -0.513 RESID 220 (G): H 8.555 8.555 8.684 -0.129 N HA C CA CB H RESID 3 (V): -0.429 ----- -0.280 -1.857 -2.134 -0.116 RESID 4 (Q): 0.835 ----- 0.958 0.122 -0.854 -0.270 RESID 5 (N): 0.973 ----- 0.033 -3.356 -0.859 0.023 RESID 6 (L): -2.834 ----- 1.285 -0.263 -1.420 -0.435 RESID 7 (Q): -1.589 ----- -0.051 0.206 -0.645 -0.454 RESID 8 (G): 0.632 ----- 0.258 -0.060 ----- 0.475 RESID 9 (Q): 1.037 ----- -0.318 -1.193 -0.673 -0.182 RESID 10 (M): -1.480 ----- -0.060 -0.585 -0.660 -0.214 RESID 11 (V): -3.537 ----- 0.010 0.277 -1.665 0.051 RESID 12 (H): -1.471 ----- ----- 1.231 0.888 0.166 RESID 13 (Q): -0.968 ----- 0.205 -0.269 0.648 0.108 RESID 14 (A): -2.612 ----- 0.155 -0.478 -1.581 0.099 RESID 15 (I): -0.325 ----- -1.879 -0.277 -0.679 -0.273 RESID 16 (S): 1.216 ----- -0.009 -0.859 -1.179 -0.025 RESID 17 (P): ----- ----- 0.564 -0.389 -0.710 ----- RESID 18 (R): -0.066 ----- 0.691 -0.160 -0.678 0.255 RESID 19 (T): 1.168 ----- -0.757 -1.139 -0.723 0.225 RESID 20 (L): 0.034 ----- -0.274 -0.775 -1.273 -0.459 RESID 21 (N): -1.280 ----- -0.111 -0.897 -0.546 0.178 RESID 22 (A): -1.224 ----- ----- -0.689 -0.719 -0.343 RESID 23 (W): ----- ----- -1.770 -2.119 -0.495 ----- RESID 24 (V): 0.072 ----- 0.415 0.029 -0.544 0.082 RESID 25 (K): -3.453 ----- 0.024 -1.024 -1.539 0.174 RESID 26 (V): ----- ----- -0.315 -1.224 ----- ----- RESID 27 (V): 1.651 ----- 1.236 -0.852 -0.909 -0.149 RESID 28 (E): 0.943 ----- -0.674 -0.523 -0.549 0.584 RESID 29 (E): -2.122 ----- -0.391 -0.090 -0.377 -0.036 RESID 30 (K): -4.046 ----- 0.954 0.888 1.515 -0.017 RESID 31 (A): 0.018 ----- -3.118 -2.107 -1.858 0.374 RESID 32 (F): -0.090 ----- 0.438 2.810 -1.562 -0.323 RESID 33 (S): -4.976 ----- -1.384 0.211 -0.160 -0.340 RESID 34 (P): ----- ----- 0.442 0.384 -0.927 ----- RESID 35 (E): 0.679 ----- -0.808 -0.581 0.436 0.083 RESID 36 (V): -2.539 ----- -1.195 -1.533 -0.556 0.160 RESID 37 (I): -0.944 ----- 0.404 0.027 -1.435 -0.089 RESID 38 (P): ----- ----- 1.347 -1.044 -1.760 ----- RESID 39 (M): -0.767 ----- -1.107 0.098 -0.691 -0.589 RESID 40 (F): -0.184 ----- 1.372 -0.147 -1.226 -0.149 RESID 41 (S): 0.230 ----- 0.341 1.133 ----- 0.326 RESID 42 (A): -0.293 ----- 0.091 -0.272 -1.472 0.273 RESID 44 (S): 0.164 ----- 0.533 -0.017 -0.223 -0.217 RESID 45 (E): 2.011 ----- 0.552 0.200 -1.256 -0.176 RESID 46 (G): 3.633 ----- 0.539 0.166 ----- 0.646 RESID 47 (A): -4.621 ----- 1.169 0.668 -0.144 -0.095 RESID 48 (T): -6.571 ----- -0.097 -0.793 0.468 0.678 RESID 49 (P): ----- ----- -1.498 0.359 -1.868 ----- RESID 50 (Q): -1.045 ----- 1.062 0.628 0.128 0.433 RESID 51 (D): -0.006 ----- -0.808 -0.086 0.162 0.236 RESID 52 (L): 0.340 ----- -0.099 -0.272 -2.335 -0.302 RESID 53 (N): 0.812 ----- 0.592 0.001 -1.663 0.219 RESID 54 (T): 2.099 ----- 0.217 -0.126 -1.181 0.369 RESID 55 (M): 0.129 ----- 0.086 0.367 -0.438 -0.080 RESID 56 (L): 0.065 ----- -0.110 -0.470 -1.192 0.464 RESID 57 (N): -1.028 ----- -0.211 -1.556 -1.155 -0.182 RESID 58 (T): -3.303 ----- -0.968 -1.620 -0.152 -0.343 RESID 59 (V): 5.069 ----- -0.997 2.052 -1.283 -0.200 RESID 60 (G): 2.651 ----- -0.827 -2.362 ----- 0.645 RESID 61 (G): 0.495 ----- -1.438 -1.057 ----- -0.175 RESID 62 (H): -2.739 ----- ----- -0.539 0.682 0.484 RESID 63 (Q): -4.818 ----- 1.091 0.374 -1.456 0.391 RESID 64 (A): 0.111 ----- 1.374 -0.528 -1.094 0.207 RESID 65 (A): 0.281 ----- -0.035 -0.538 -0.988 -0.243 RESID 66 (M): -3.019 ----- 1.417 -2.750 -2.866 -0.122 RESID 67 (Q): 1.003 ----- -0.061 -0.708 -1.781 0.048 RESID 68 (M): 1.437 ----- 0.696 0.952 -0.248 -0.144 RESID 69 (L): 3.208 ----- -0.476 0.509 -0.427 -0.180 RESID 70 (K): -0.885 ----- 0.187 -0.960 -1.504 -0.068 RESID 71 (E): 0.928 ----- 0.215 -0.271 -1.187 0.208 RESID 72 (T): 0.632 ----- -0.415 -0.404 -0.618 0.096 RESID 73 (I): 0.891 ----- -0.748 -0.719 -0.886 -0.251 RESID 74 (N): -0.697 ----- 1.228 -0.967 -1.325 -0.361 RESID 75 (E): 1.759 ----- 0.926 -0.402 -0.975 0.052 RESID 76 (E): 2.100 ----- 0.972 -0.630 -2.250 -0.005 RESID 77 (A): 3.036 ----- -0.705 -0.439 -1.347 0.316 RESID 78 (A): -0.935 ----- 1.763 -0.505 -1.508 -0.175 RESID 79 (E): 2.955 ----- -0.034 -0.524 -1.268 0.053 RESID 80 (W): -1.378 ----- 1.756 0.599 -0.728 -0.436 RESID 81 (D): 0.395 ----- 0.441 0.332 -1.526 -0.033 RESID 82 (R): 2.001 ----- -0.203 0.680 -0.341 0.421 RESID 83 (L): 0.074 ----- -0.399 -1.706 -0.909 -0.164 RESID 84 (H): 1.744 ----- ----- 0.040 -2.096 -0.066 RESID 85 (P): ----- ----- -0.022 0.335 -1.223 ----- RESID 86 (V): 1.193 ----- 0.968 -1.070 -0.234 -0.055 RESID 87 (H): -0.023 ----- ----- -0.082 -1.360 0.294 RESID 88 (A): 0.046 ----- -0.206 -0.791 -0.710 -0.191 RESID 89 (G): 0.370 ----- -1.806 -0.069 ----- -0.268 RESID 90 (P): ----- ----- 0.722 -0.046 -1.231 ----- RESID 91 (I): 0.088 ----- -0.342 -0.060 -0.206 0.040 RESID 92 (A): 0.151 ----- -1.895 -0.871 -1.450 -0.105 RESID 93 (P): ----- ----- 0.986 -0.883 -1.248 ----- RESID 94 (G): 8.547 ----- 0.363 -0.044 ----- 0.466 RESID 95 (Q): 1.541 ----- 0.052 -0.126 -2.435 -0.110 RESID 96 (M): 1.324 ----- 0.649 0.125 -1.554 0.031 RESID 97 (R): -3.212 ----- -0.942 -1.825 -2.294 0.106 RESID 98 (E): -1.293 ----- -0.553 -0.957 -0.905 -0.117 RESID 99 (P): ----- ----- 0.832 0.184 ----- ----- RESID 100 (R): 1.763 ----- 0.058 -2.360 -2.227 0.725 RESID 101 (G): 7.939 ----- 0.019 0.672 ----- 2.300 RESID 102 (S): -0.449 ----- 1.131 -0.706 -1.001 0.771 RESID 103 (D): -0.447 ----- 1.743 -0.583 0.259 -0.025 RESID 104 (I): 7.065 ----- -3.774 1.337 -1.669 -0.039 RESID 105 (A): -5.674 ----- -0.313 -1.518 -1.539 -0.625 RESID 106 (G): -4.323 ----- -1.762 -0.807 ----- -0.358 RESID 107 (T): -1.353 ----- 1.226 -1.470 -0.741 0.242 RESID 108 (T): -5.415 ----- -0.714 -1.154 -0.907 -0.513 RESID 109 (S): -3.597 ----- 0.914 -3.587 1.211 -0.850 RESID 110 (T): -3.820 ----- 0.427 -2.493 0.536 0.459 RESID 111 (L): -2.679 ----- -0.225 -1.161 -1.622 0.138 RESID 112 (Q): -1.822 ----- 1.764 -0.587 -0.911 -0.649 RESID 113 (E): 2.520 ----- -1.291 -0.992 -0.411 -0.881 RESID 114 (Q): -1.411 ----- -0.532 0.190 -1.958 -0.271 RESID 115 (I): -1.586 ----- 1.408 0.215 -0.433 -0.059 RESID 116 (G): 3.311 ----- -0.721 -0.136 ----- -0.120 RESID 117 (W): -1.576 ----- 0.704 1.925 -2.447 0.165 RESID 118 (M): -1.187 ----- 0.127 0.437 0.929 0.097 RESID 119 (T): -4.338 ----- -0.766 -0.825 -0.118 -0.000 RESID 120 (H): 0.089 ----- ----- -0.275 -3.090 -0.596 RESID 121 (N): -0.677 ----- -1.259 -2.372 0.667 -0.368 RESID 123 (P): ----- ----- 1.242 0.470 -0.446 ----- RESID 124 (I): 0.552 ----- 1.583 0.695 -1.143 -0.376 RESID 125 (P): ----- ----- -0.089 0.382 -2.259 ----- RESID 126 (V): -2.815 ----- -0.636 -0.168 -0.817 0.930 RESID 127 (G): -1.867 ----- -0.943 -0.493 ----- -0.708 RESID 128 (E): -0.398 ----- 0.758 -1.193 -1.058 -0.086 RESID 129 (I): 1.393 ----- -1.171 -0.194 -0.570 0.046 RESID 130 (Y): -2.329 ----- 1.150 -4.684 -1.969 -0.492 RESID 131 (K): -2.690 ----- -0.886 0.195 -1.107 0.070 RESID 132 (R): -1.670 ----- 0.360 -0.205 -1.690 -0.338 RESID 133 (W): 3.655 ----- -0.503 -0.937 -0.111 0.284 RESID 134 (I): -0.353 ----- -0.057 -0.820 -0.561 0.442 RESID 135 (I): 1.557 ----- 0.373 0.378 -1.097 0.596 RESID 136 (L): 2.001 ----- 1.831 0.321 -1.097 -0.021 RESID 137 (G): 1.535 ----- -0.573 -0.041 ----- 0.111 RESID 138 (L): 0.559 ----- 0.206 -0.177 -0.594 1.007 RESID 139 (N): 0.197 ----- 0.373 0.009 0.187 0.281 RESID 140 (K): -0.848 ----- -0.134 1.026 -0.424 -0.065 RESID 141 (I): 0.003 ----- 0.707 -0.848 -0.690 -0.016 RESID 142 (V): -2.155 ----- 0.922 -0.963 -1.220 0.168 RESID 143 (R): 0.635 ----- -0.659 -1.005 -1.406 -0.613 RESID 144 (M): -1.290 ----- -0.581 -1.499 -1.437 0.030 RESID 145 (Y): -3.493 ----- 1.857 0.704 1.423 -0.028 RESID 146 (S): 2.493 ----- ----- 0.438 -0.082 0.142 RESID 147 (P): ----- ----- 0.530 -0.963 -1.084 ----- RESID 148 (T): 3.812 ----- 1.256 0.217 -1.489 0.640 RESID 149 (S): -2.786 ----- 3.156 -0.143 -2.532 -0.357 RESID 150 (I): 3.917 ----- 0.057 -0.951 -0.983 0.012 RESID 151 (L): -4.020 ----- 1.267 -1.506 -0.735 -0.519 RESID 152 (D): 1.931 ----- 0.161 0.475 1.152 -0.871 RESID 153 (I): -1.566 ----- -0.946 -1.229 -1.067 -0.148 RESID 154 (R): -2.262 ----- 0.767 -0.297 -1.163 0.238 RESID 155 (Q): 1.415 ----- 0.901 -0.829 -2.670 -0.000 RESID 156 (G): 3.395 ----- -1.384 1.261 ----- 0.824 RESID 157 (P): ----- ----- -0.484 0.545 -2.425 ----- RESID 158 (K): -1.629 ----- -0.169 -1.688 -1.906 0.443 RESID 159 (E): 4.566 ----- -0.237 -0.644 0.622 -0.621 RESID 160 (P): ----- ----- 0.602 -0.242 -0.572 ----- RESID 161 (F): 3.271 ----- -0.070 0.473 -1.424 0.181 RESID 162 (R): -1.796 ----- -0.647 0.280 0.000 0.327 RESID 163 (D): -1.002 ----- 0.756 0.033 -1.382 -0.875 RESID 164 (Y): 2.944 ----- -1.784 -1.855 -0.884 -0.078 RESID 165 (V): 1.561 ----- 0.109 -0.918 -0.584 0.222 RESID 166 (D): -1.532 ----- 0.226 -0.177 -0.177 -0.335 RESID 167 (R): -0.063 ----- 0.268 0.591 -0.016 -0.081 RESID 168 (F): 3.268 ----- 0.087 -0.163 -0.360 0.361 RESID 169 (Y): -2.785 ----- 1.617 1.048 -2.131 -0.126 RESID 170 (K): 1.476 ----- 0.486 -0.375 -0.882 -0.163 RESID 171 (T): 0.752 ----- -0.796 -0.382 -0.861 -0.262 RESID 172 (L): 0.201 ----- 0.181 -0.464 -0.369 -0.262 RESID 173 (R): -0.910 ----- 0.120 -0.306 -0.510 -0.057 RESID 174 (A): 3.529 ----- 1.488 0.825 -1.453 0.248 RESID 175 (E): -1.170 ----- ----- 1.680 -1.435 0.514 RESID 176 (Q): ----- ----- 1.445 1.079 0.496 ----- RESID 177 (A): -2.858 ----- 1.756 1.465 -2.807 -0.009 RESID 178 (S): -0.366 ----- -1.293 -0.558 -0.952 -0.198 RESID 179 (Q): -1.584 ----- ----- -2.427 -0.156 -0.505 RESID 182 (K): ----- ----- -1.798 ----- ----- ----- RESID 183 (N): 0.501 ----- -1.560 -2.546 -0.216 0.043 RESID 184 (A): 1.727 ----- -1.073 -1.845 -0.294 0.476 RESID 185 (A): 1.112 ----- -0.389 -2.606 -0.947 0.363 RESID 186 (T): 3.465 ----- -1.071 -1.115 -0.228 0.043 RESID 187 (E): -0.687 ----- 0.193 0.493 -1.909 0.335 RESID 188 (T): 3.110 ----- 0.553 1.154 -2.066 -0.534 RESID 189 (L): -1.169 ----- -0.240 -0.914 -0.689 -0.008 RESID 190 (L): 0.650 ----- 2.502 -0.316 -0.624 -0.084 RESID 191 (V): 2.555 ----- -1.398 0.247 -0.750 -0.084 RESID 192 (Q): -3.903 ----- -0.018 -0.175 -0.630 -0.737 RESID 193 (N): 0.593 ----- 0.923 -0.359 -1.430 -0.680 RESID 194 (A): 2.368 ----- -1.083 -0.632 -1.726 -0.245 RESID 195 (N): -0.042 ----- -2.383 -1.239 -2.827 0.755 RESID 196 (P): ----- ----- 0.782 0.279 -0.609 ----- RESID 197 (D): -0.287 ----- 0.840 0.595 -0.404 -1.538 RESID 198 (C): -3.103 ----- 0.550 1.569 -0.655 0.471 RESID 199 (K): 0.892 ----- -0.458 0.859 -1.009 0.807 RESID 200 (T): 0.722 ----- -0.140 0.459 -0.103 -0.186 RESID 201 (I): 0.997 ----- 0.119 -0.004 -0.587 -0.340 RESID 202 (L): -1.252 ----- 1.679 -0.629 -0.446 -0.081 RESID 203 (K): 0.989 ----- 1.247 0.401 -1.875 -0.044 RESID 204 (A): -0.512 ----- 1.198 1.145 -1.836 -0.342 RESID 205 (L): -1.687 ----- 0.960 1.775 -1.395 0.135 RESID 206 (G): -2.549 ----- -3.296 -0.402 ----- -1.012 RESID 207 (P): ----- ----- 0.507 -0.908 -1.162 ----- RESID 208 (G): 2.984 ----- 0.959 0.455 ----- 0.368 RESID 209 (A): -0.472 ----- 0.399 -0.535 -1.045 -0.565 RESID 210 (T): -3.685 ----- 0.145 -1.096 0.766 0.297 RESID 211 (L): -2.487 ----- 0.774 -0.779 -1.559 0.036 RESID 212 (E): -0.494 ----- 0.563 -0.141 -0.624 -0.462 RESID 213 (E): 1.256 ----- 0.906 -0.135 -0.643 0.233 RESID 214 (M): 1.312 ----- -0.982 0.097 -0.463 -0.018 RESID 215 (M): -1.765 ----- 1.364 1.701 0.303 0.245 RESID 216 (T): 2.328 ----- -0.523 -0.517 -0.513 0.284 RESID 217 (A): -1.278 ----- 0.991 -0.017 -0.501 -0.278 RESID 218 (C): -5.020 ----- 1.513 2.041 -0.536 -0.354 RESID 219 (Q): 1.195 ----- -0.122 0.407 -1.218 0.115 RESID 220 (G): -3.648 ----- 0.544 -0.513 ----- -0.129 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 196 Average Difference: 0.122 +/- 2.427 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 206 Average Difference: -0.092 +/- 1.026 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 214 Average Difference: 0.332 +/- 1.025 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 196 Average Difference: 0.930 +/- 0.872 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 196 Average Difference: 0.006 +/- 0.422 ppm ############################################################################ For conformer 67: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.980 4.811 RESID 2 (I): C 175.063 175.063 174.602 0.461 RESID 2 (I): CA 60.065 60.065 59.664 0.401 RESID 2 (I): CB 36.867 36.867 41.278 -4.411 RESID 2 (I): H 8.831 8.831 7.982 0.849 RESID 3 (V): N 123.354 123.354 123.445 -0.091 RESID 3 (V): C 173.617 173.617 173.909 -0.292 RESID 3 (V): CA 58.823 58.823 60.592 -1.769 RESID 3 (V): CB 34.329 34.329 36.384 -2.055 RESID 3 (V): H 8.860 8.860 9.029 -0.169 RESID 4 (Q): N 122.481 122.481 122.031 0.450 RESID 4 (Q): C 176.888 176.888 175.664 1.224 RESID 4 (Q): CA 54.550 54.550 54.569 -0.019 RESID 4 (Q): CB 29.830 29.830 30.737 -0.907 RESID 4 (Q): H 8.296 8.296 8.511 -0.215 RESID 5 (N): N 124.947 124.947 123.149 1.798 RESID 5 (N): C 177.119 177.119 177.378 -0.259 RESID 5 (N): CA 50.735 50.735 53.611 -2.876 RESID 5 (N): CB 38.044 38.044 39.530 -1.486 RESID 5 (N): H 8.826 8.826 8.794 0.032 RESID 6 (L): N 119.183 119.183 124.044 -4.861 RESID 6 (L): C 178.117 178.117 176.568 1.549 RESID 6 (L): CA 56.988 56.988 57.146 -0.158 RESID 6 (L): CB 40.486 40.486 42.092 -1.606 RESID 6 (L): H 8.105 8.105 8.699 -0.594 RESID 7 (Q): N 116.388 116.388 117.702 -1.314 RESID 7 (Q): C 176.227 176.227 176.298 -0.071 RESID 7 (Q): CA 55.791 55.791 55.338 0.453 RESID 7 (Q): CB 27.704 27.704 27.798 -0.094 RESID 7 (Q): H 7.501 7.501 8.141 -0.640 RESID 8 (G): N 108.183 108.183 106.821 1.362 RESID 8 (G): C 174.173 174.173 173.909 0.264 RESID 8 (G): CA 45.064 45.064 45.230 -0.166 RESID 8 (G): H 8.026 8.026 7.624 0.402 RESID 9 (Q): N 120.487 120.487 119.135 1.352 RESID 9 (Q): C 175.131 175.131 175.549 -0.418 RESID 9 (Q): CA 53.886 53.886 55.099 -1.212 RESID 9 (Q): CB 28.735 28.735 29.236 -0.501 RESID 9 (Q): H 7.851 7.851 8.014 -0.163 RESID 10 (M): N 121.210 121.210 123.161 -1.951 RESID 10 (M): C 175.932 175.932 176.337 -0.405 RESID 10 (M): CA 53.785 53.785 54.285 -0.499 RESID 10 (M): CB 30.347 30.347 31.039 -0.692 RESID 10 (M): H 8.400 8.400 8.620 -0.220 RESID 11 (V): N 120.416 120.416 116.274 4.142 RESID 11 (V): C 174.205 174.205 173.938 0.267 RESID 11 (V): CA 59.235 59.235 58.418 0.817 RESID 11 (V): CB 34.596 34.596 35.060 -0.464 RESID 11 (V): H 9.040 9.040 8.928 0.112 RESID 12 (H): N 121.909 121.909 121.659 0.250 RESID 12 (H): CA 56.870 56.870 55.776 1.094 RESID 12 (H): CB 31.668 31.668 31.076 0.592 RESID 12 (H): H 8.642 8.642 8.771 -0.129 RESID 13 (Q): N 126.082 126.082 126.969 -0.887 RESID 13 (Q): C 173.720 173.720 174.059 -0.339 RESID 13 (Q): CA 53.626 53.626 54.196 -0.570 RESID 13 (Q): CB 31.475 31.475 30.791 0.684 RESID 13 (Q): H 7.896 7.896 7.754 0.142 RESID 14 (A): N 125.781 125.781 126.858 -1.077 RESID 14 (A): C 178.131 178.131 177.845 0.286 RESID 14 (A): CA 51.739 51.739 52.200 -0.461 RESID 14 (A): CB 18.009 18.009 19.665 -1.656 RESID 14 (A): H 8.247 8.247 8.294 -0.047 RESID 15 (I): N 121.877 121.877 122.975 -1.098 RESID 15 (I): C 174.650 174.650 176.456 -1.806 RESID 15 (I): CA 61.603 61.603 61.795 -0.192 RESID 15 (I): CB 37.613 37.613 38.171 -0.558 RESID 15 (I): H 8.202 8.202 8.514 -0.312 RESID 16 (S): N 123.697 123.697 123.018 0.679 RESID 16 (S): C 174.298 174.298 174.289 0.009 RESID 16 (S): CA 55.836 55.836 57.655 -1.819 RESID 16 (S): CB 63.057 63.057 63.396 -0.339 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.464 0.363 RESID 17 (P): CA 64.869 64.869 65.595 -0.726 RESID 17 (P): CB 31.142 31.142 31.996 -0.854 RESID 18 (R): N 116.504 116.504 117.223 -0.719 RESID 18 (R): C 179.351 179.351 178.265 1.086 RESID 18 (R): CA 58.833 58.833 59.589 -0.756 RESID 18 (R): CB 28.926 28.926 30.013 -1.087 RESID 18 (R): H 7.897 7.897 8.554 -0.657 RESID 19 (T): N 119.908 119.908 117.669 2.239 RESID 19 (T): C 175.817 175.817 176.696 -0.879 RESID 19 (T): CA 65.762 65.762 66.727 -0.965 RESID 19 (T): CB 67.762 67.762 68.426 -0.664 RESID 19 (T): H 7.618 7.618 7.359 0.259 RESID 20 (L): N 121.346 121.346 122.376 -1.030 RESID 20 (L): C 178.591 178.591 179.266 -0.675 RESID 20 (L): CA 57.830 57.830 58.402 -0.572 RESID 20 (L): CB 40.426 40.426 41.656 -1.230 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.487 -1.156 RESID 21 (N): C 177.526 177.526 177.447 0.079 RESID 21 (N): CA 55.679 55.679 56.477 -0.798 RESID 21 (N): CB 37.657 37.657 38.811 -1.154 RESID 21 (N): H 8.517 8.517 8.297 0.220 RESID 22 (A): N 122.526 122.526 123.505 -0.979 RESID 22 (A): CA 54.428 54.428 55.179 -0.751 RESID 22 (A): CB 17.409 17.409 18.029 -0.620 RESID 22 (A): H 7.702 7.702 7.979 -0.277 RESID 23 (W): C 175.906 175.906 178.086 -2.180 RESID 23 (W): CA 58.122 58.122 60.134 -2.012 RESID 23 (W): CB 29.341 29.341 29.882 -0.541 RESID 24 (V): N 118.480 118.480 118.387 0.093 RESID 24 (V): C 178.306 178.306 177.852 0.454 RESID 24 (V): CA 66.097 66.097 66.053 0.044 RESID 24 (V): CB 30.675 30.675 31.190 -0.515 RESID 24 (V): H 8.221 8.221 8.106 0.115 RESID 25 (K): N 118.035 118.035 121.498 -3.463 RESID 25 (K): C 178.704 178.704 178.632 0.072 RESID 25 (K): CA 58.386 58.386 59.430 -1.044 RESID 25 (K): CB 30.792 30.792 32.336 -1.544 RESID 25 (K): H 7.698 7.698 7.506 0.192 RESID 26 (V): C 177.469 177.469 177.998 -0.529 RESID 26 (V): CA 65.601 65.601 66.636 -1.035 RESID 27 (V): N 120.533 120.533 118.847 1.686 RESID 27 (V): C 179.017 179.017 177.694 1.323 RESID 27 (V): CA 65.302 65.302 66.079 -0.776 RESID 27 (V): CB 29.846 29.846 30.690 -0.844 RESID 27 (V): H 7.246 7.246 7.364 -0.118 RESID 28 (E): N 119.999 119.999 119.278 0.721 RESID 28 (E): C 178.548 178.548 179.316 -0.768 RESID 28 (E): CA 58.829 58.829 59.335 -0.506 RESID 28 (E): CB 28.996 28.996 29.540 -0.544 RESID 28 (E): H 8.163 8.163 7.581 0.582 RESID 29 (E): N 116.358 116.358 118.261 -1.903 RESID 29 (E): C 178.425 178.425 178.633 -0.208 RESID 29 (E): CA 58.042 58.042 58.109 -0.067 RESID 29 (E): CB 29.953 29.953 30.436 -0.483 RESID 29 (E): H 8.002 8.002 8.026 -0.024 RESID 30 (K): N 115.943 115.943 119.555 -3.612 RESID 30 (K): C 176.723 176.723 175.857 0.866 RESID 30 (K): CA 54.979 54.979 53.959 1.020 RESID 30 (K): CB 31.428 31.428 30.151 1.277 RESID 30 (K): H 8.310 8.310 8.251 0.059 RESID 31 (A): N 123.665 123.665 123.423 0.242 RESID 31 (A): C 174.015 174.015 176.782 -2.767 RESID 31 (A): CA 52.642 52.642 54.477 -1.835 RESID 31 (A): CB 16.588 16.588 18.532 -1.944 RESID 31 (A): H 7.781 7.781 7.300 0.481 RESID 32 (F): N 113.862 113.862 117.305 -3.443 RESID 32 (F): C 174.661 174.661 174.566 0.095 RESID 32 (F): CA 57.609 57.609 56.071 1.538 RESID 32 (F): CB 36.578 36.578 38.093 -1.516 RESID 32 (F): H 7.179 7.179 8.138 -0.959 RESID 33 (S): N 114.864 114.864 117.670 -2.806 RESID 33 (S): C 173.330 173.330 174.798 -1.468 RESID 33 (S): CA 56.575 56.575 55.917 0.658 RESID 33 (S): CB 62.710 62.710 64.304 -1.594 RESID 33 (S): H 7.105 7.105 7.577 -0.472 RESID 34 (P): C 178.587 178.587 178.001 0.586 RESID 34 (P): CA 65.758 65.758 65.273 0.485 RESID 34 (P): CB 30.853 30.853 31.761 -0.908 RESID 35 (E): N 116.240 116.240 118.293 -2.053 RESID 35 (E): C 177.344 177.344 178.145 -0.801 RESID 35 (E): CA 58.325 58.325 58.624 -0.299 RESID 35 (E): CB 28.896 28.896 28.936 -0.040 RESID 35 (E): H 8.506 8.506 7.750 0.756 RESID 36 (V): N 117.206 117.206 119.653 -2.447 RESID 36 (V): C 176.812 176.812 177.194 -0.382 RESID 36 (V): CA 64.643 64.643 66.070 -1.427 RESID 36 (V): CB 30.708 30.708 32.075 -1.367 RESID 36 (V): H 8.179 8.179 7.796 0.383 RESID 37 (I): N 119.576 119.576 120.421 -0.845 RESID 37 (I): C 175.364 175.364 174.859 0.505 RESID 37 (I): CA 67.294 67.294 67.286 0.008 RESID 37 (I): CB 34.031 34.031 35.551 -1.520 RESID 37 (I): H 7.438 7.438 7.578 -0.140 RESID 38 (P): C 180.208 180.208 179.051 1.157 RESID 38 (P): CA 64.991 64.991 65.967 -0.976 RESID 38 (P): CB 29.647 29.647 31.597 -1.950 RESID 39 (M): N 116.413 116.413 116.596 -0.183 RESID 39 (M): C 177.328 177.328 178.314 -0.986 RESID 39 (M): CA 57.774 57.774 57.543 0.231 RESID 39 (M): CB 31.107 31.107 31.672 -0.565 RESID 39 (M): H 7.024 7.024 7.530 -0.506 RESID 40 (F): N 120.989 120.989 121.000 -0.011 RESID 40 (F): C 178.739 178.739 177.313 1.426 RESID 40 (F): CA 61.458 61.458 61.715 -0.257 RESID 40 (F): CB 37.571 37.571 38.962 -1.391 RESID 40 (F): H 8.736 8.736 8.984 -0.248 RESID 41 (S): N 114.834 114.834 115.658 -0.824 RESID 41 (S): C 175.784 175.784 175.785 -0.001 RESID 41 (S): CA 61.979 61.979 61.473 0.506 RESID 41 (S): H 8.329 8.329 8.199 0.130 RESID 42 (A): N 122.458 122.458 123.713 -1.255 RESID 42 (A): C 180.324 180.324 180.404 -0.080 RESID 42 (A): CA 54.372 54.372 54.489 -0.117 RESID 42 (A): CB 17.418 17.418 18.931 -1.513 RESID 42 (A): H 7.710 7.710 7.466 0.244 RESID 44 (S): N 109.668 109.668 112.620 -2.952 RESID 44 (S): C 174.789 174.789 173.833 0.956 RESID 44 (S): CA 57.032 57.032 58.109 -1.077 RESID 44 (S): CB 62.801 62.801 62.683 0.118 RESID 44 (S): H 7.079 7.079 7.550 -0.471 RESID 45 (E): N 125.622 125.622 121.475 4.147 RESID 45 (E): C 178.227 178.227 177.007 1.220 RESID 45 (E): CA 57.752 57.752 57.597 0.155 RESID 45 (E): CB 28.288 28.288 29.579 -1.291 RESID 45 (E): H 7.015 7.015 7.047 -0.032 RESID 46 (G): N 115.828 115.828 111.268 4.560 RESID 46 (G): C 174.318 174.318 174.282 0.036 RESID 46 (G): CA 45.438 45.438 44.913 0.525 RESID 46 (G): H 9.212 9.212 8.424 0.788 RESID 47 (A): N 120.284 120.284 124.670 -4.386 RESID 47 (A): C 178.457 178.457 177.077 1.380 RESID 47 (A): CA 52.699 52.699 52.091 0.608 RESID 47 (A): CB 19.291 19.291 19.533 -0.242 RESID 47 (A): H 7.416 7.416 7.460 -0.044 RESID 48 (T): N 109.449 109.449 116.221 -6.772 RESID 48 (T): C 174.625 174.625 174.558 0.067 RESID 48 (T): CA 59.499 59.499 60.445 -0.946 RESID 48 (T): CB 68.913 68.913 68.604 0.309 RESID 48 (T): H 8.718 8.718 8.185 0.533 RESID 49 (P): C 176.943 176.943 178.464 -1.521 RESID 49 (P): CA 66.751 66.751 66.276 0.475 RESID 49 (P): CB 29.736 29.736 31.646 -1.910 RESID 50 (Q): N 116.424 116.424 117.257 -0.833 RESID 50 (Q): C 178.919 178.919 177.823 1.096 RESID 50 (Q): CA 59.693 59.693 59.151 0.542 RESID 50 (Q): CB 28.084 28.084 28.267 -0.183 RESID 50 (Q): H 8.342 8.342 7.930 0.412 RESID 51 (D): N 120.826 120.826 120.410 0.416 RESID 51 (D): C 178.224 178.224 179.039 -0.815 RESID 51 (D): CA 57.228 57.228 57.286 -0.058 RESID 51 (D): CB 40.617 40.617 40.577 0.040 RESID 51 (D): H 7.919 7.919 7.671 0.248 RESID 52 (L): N 120.317 120.317 119.665 0.652 RESID 52 (L): C 178.982 178.982 179.106 -0.124 RESID 52 (L): CA 57.690 57.690 58.184 -0.494 RESID 52 (L): CB 39.442 39.442 41.783 -2.341 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.231 0.932 RESID 53 (N): C 178.149 178.149 177.557 0.592 RESID 53 (N): CA 56.040 56.040 56.060 -0.020 RESID 53 (N): CB 36.716 36.716 38.547 -1.831 RESID 53 (N): H 8.595 8.595 8.400 0.195 RESID 54 (T): N 120.183 120.183 118.223 1.960 RESID 54 (T): C 177.093 177.093 176.640 0.453 RESID 54 (T): CA 66.747 66.747 66.949 -0.202 RESID 54 (T): CB 67.605 67.605 68.892 -1.287 RESID 54 (T): H 8.362 8.362 8.056 0.306 RESID 55 (M): N 120.374 120.374 119.413 0.961 RESID 55 (M): C 179.477 179.477 179.289 0.188 RESID 55 (M): CA 59.922 59.922 57.954 1.968 RESID 55 (M): CB 32.091 32.091 31.545 0.546 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.139 0.895 RESID 56 (L): C 178.977 178.977 179.480 -0.503 RESID 56 (L): CA 57.690 57.690 57.588 0.102 RESID 56 (L): CB 40.223 40.223 41.311 -1.088 RESID 56 (L): H 8.525 8.525 8.046 0.479 RESID 57 (N): N 116.447 116.447 118.530 -2.083 RESID 57 (N): C 177.102 177.102 177.745 -0.643 RESID 57 (N): CA 54.773 54.773 56.031 -1.258 RESID 57 (N): CB 37.490 37.490 38.765 -1.275 RESID 57 (N): H 8.375 8.375 8.645 -0.270 RESID 58 (T): N 111.724 111.724 114.679 -2.955 RESID 58 (T): C 174.958 174.958 175.682 -0.724 RESID 58 (T): CA 63.653 63.653 65.263 -1.610 RESID 58 (T): CB 68.986 68.986 69.136 -0.150 RESID 58 (T): H 7.483 7.483 7.876 -0.393 RESID 59 (V): N 120.153 120.153 115.756 4.397 RESID 59 (V): C 175.994 175.994 176.640 -0.646 RESID 59 (V): CA 62.564 62.564 60.528 2.037 RESID 59 (V): CB 30.523 30.523 31.256 -0.733 RESID 59 (V): H 7.307 7.307 7.555 -0.248 RESID 60 (G): N 113.309 113.309 111.056 2.253 RESID 60 (G): C 174.472 174.472 175.257 -0.785 RESID 60 (G): CA 44.892 44.892 47.303 -2.411 RESID 60 (G): H 8.197 8.197 7.506 0.691 RESID 61 (G): N 108.981 108.981 108.561 0.420 RESID 61 (G): C 173.931 173.931 175.413 -1.482 RESID 61 (G): CA 44.938 44.938 45.979 -1.041 RESID 61 (G): H 8.205 8.205 8.387 -0.182 RESID 62 (H): N 119.423 119.423 122.972 -3.549 RESID 62 (H): CA 55.375 55.375 55.742 -0.367 RESID 62 (H): CB 28.338 28.338 27.992 0.346 RESID 62 (H): H 8.249 8.249 7.782 0.467 RESID 63 (Q): N 120.112 120.112 125.268 -5.156 RESID 63 (Q): C 178.619 178.619 177.086 1.533 RESID 63 (Q): CA 60.016 60.016 59.047 0.968 RESID 63 (Q): CB 27.470 27.470 28.218 -0.748 RESID 63 (Q): H 8.312 8.312 8.014 0.298 RESID 64 (A): N 122.070 122.070 122.017 0.053 RESID 64 (A): C 180.645 180.645 179.262 1.383 RESID 64 (A): CA 54.363 54.363 54.551 -0.188 RESID 64 (A): CB 16.830 16.830 17.714 -0.884 RESID 64 (A): H 8.646 8.646 8.468 0.178 RESID 65 (A): N 122.101 122.101 121.784 0.317 RESID 65 (A): C 179.165 179.165 179.223 -0.058 RESID 65 (A): CA 54.323 54.323 55.031 -0.708 RESID 65 (A): CB 17.403 17.403 18.534 -1.131 RESID 65 (A): H 7.938 7.938 8.241 -0.303 RESID 66 (M): N 115.922 115.922 118.488 -2.566 RESID 66 (M): C 179.437 179.437 178.328 1.109 RESID 66 (M): CA 56.210 56.210 58.298 -2.088 RESID 66 (M): CB 29.680 29.680 31.999 -2.319 RESID 66 (M): H 8.328 8.328 8.479 -0.151 RESID 67 (Q): N 120.598 120.598 118.455 2.143 RESID 67 (Q): C 178.374 178.374 178.477 -0.103 RESID 67 (Q): CA 58.420 58.420 58.823 -0.403 RESID 67 (Q): CB 26.882 26.882 28.189 -1.308 RESID 67 (Q): H 8.174 8.174 8.213 -0.039 RESID 68 (M): N 119.693 119.693 120.519 -0.826 RESID 68 (M): C 179.669 179.669 178.435 1.234 RESID 68 (M): CA 58.406 58.406 57.764 0.642 RESID 68 (M): CB 31.717 31.717 32.223 -0.506 RESID 68 (M): H 7.557 7.557 7.720 -0.163 RESID 69 (L): N 123.248 123.248 119.905 3.343 RESID 69 (L): C 178.454 178.454 178.857 -0.403 RESID 69 (L): CA 58.521 58.521 58.011 0.510 RESID 69 (L): CB 40.712 40.712 41.253 -0.541 RESID 69 (L): H 8.287 8.287 8.410 -0.123 RESID 70 (K): N 119.528 119.528 120.147 -0.619 RESID 70 (K): C 178.891 178.891 178.634 0.257 RESID 70 (K): CA 59.369 59.369 60.398 -1.029 RESID 70 (K): CB 30.800 30.800 32.282 -1.482 RESID 70 (K): H 8.306 8.306 8.365 -0.059 RESID 71 (E): N 119.059 119.059 118.194 0.865 RESID 71 (E): C 179.464 179.464 179.241 0.223 RESID 71 (E): CA 59.103 59.103 59.031 0.072 RESID 71 (E): CB 28.395 28.395 29.127 -0.731 RESID 71 (E): H 8.163 8.163 7.943 0.220 RESID 72 (T): N 117.976 117.976 116.916 1.060 RESID 72 (T): C 175.916 175.916 176.497 -0.581 RESID 72 (T): CA 66.907 66.907 67.334 -0.427 RESID 72 (T): CB 68.163 68.163 68.675 -0.512 RESID 72 (T): H 7.794 7.794 7.682 0.112 RESID 73 (I): N 122.293 122.293 122.024 0.269 RESID 73 (I): C 176.844 176.844 177.571 -0.727 RESID 73 (I): CA 65.347 65.347 65.770 -0.423 RESID 73 (I): CB 37.020 37.020 37.843 -0.823 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 118.147 -1.191 RESID 74 (N): C 178.642 178.642 177.616 1.026 RESID 74 (N): CA 55.588 55.588 56.724 -1.136 RESID 74 (N): CB 37.023 37.023 38.172 -1.149 RESID 74 (N): H 8.165 8.165 8.583 -0.418 RESID 75 (E): N 122.128 122.128 120.695 1.433 RESID 75 (E): C 179.549 179.549 178.607 0.942 RESID 75 (E): CA 58.896 58.896 59.065 -0.168 RESID 75 (E): CB 28.408 28.408 29.208 -0.800 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 119.203 1.654 RESID 76 (E): C 179.419 179.419 178.509 0.910 RESID 76 (E): CA 57.647 57.647 58.321 -0.674 RESID 76 (E): CB 26.078 26.078 28.413 -2.335 RESID 76 (E): H 8.090 8.090 8.106 -0.016 RESID 77 (A): N 124.318 124.318 121.280 3.038 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.437 54.437 54.865 -0.428 RESID 77 (A): CB 16.640 16.640 17.979 -1.339 RESID 77 (A): H 8.246 8.246 7.928 0.318 RESID 78 (A): N 119.667 119.667 120.578 -0.911 RESID 78 (A): C 181.374 181.374 179.982 1.392 RESID 78 (A): CA 54.261 54.261 54.975 -0.714 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.730 -0.291 RESID 79 (E): N 121.472 121.472 119.038 2.434 RESID 79 (E): C 178.435 178.435 178.534 -0.099 RESID 79 (E): CA 58.099 58.099 58.985 -0.886 RESID 79 (E): CB 28.086 28.086 29.610 -1.524 RESID 79 (E): H 7.696 7.696 7.622 0.074 RESID 80 (W): N 121.572 121.572 122.085 -0.513 RESID 80 (W): C 179.617 179.617 178.433 1.184 RESID 80 (W): CA 61.361 61.361 60.475 0.886 RESID 80 (W): CB 28.839 28.839 29.745 -0.906 RESID 80 (W): H 8.413 8.413 8.752 -0.339 RESID 81 (D): N 120.002 120.002 119.688 0.314 RESID 81 (D): C 178.558 178.558 177.774 0.784 RESID 81 (D): CA 57.136 57.136 57.221 -0.085 RESID 81 (D): CB 38.951 38.951 40.838 -1.887 RESID 81 (D): H 8.161 8.161 8.218 -0.057 RESID 82 (R): N 121.010 121.010 118.924 2.086 RESID 82 (R): C 178.218 178.218 178.178 0.040 RESID 82 (R): CA 58.773 58.773 58.729 0.044 RESID 82 (R): CB 29.605 29.605 30.292 -0.687 RESID 82 (R): H 7.766 7.766 7.376 0.390 RESID 83 (L): N 117.107 117.107 118.496 -1.389 RESID 83 (L): C 176.303 176.303 177.138 -0.835 RESID 83 (L): CA 54.728 54.728 56.534 -1.806 RESID 83 (L): CB 41.570 41.570 42.419 -0.848 RESID 83 (L): H 7.525 7.525 7.842 -0.317 RESID 84 (H): N 117.358 117.358 114.106 3.252 RESID 84 (H): CA 52.667 52.667 52.426 0.241 RESID 84 (H): CB 26.492 26.492 28.401 -1.909 RESID 84 (H): H 7.603 7.603 7.972 -0.369 RESID 85 (P): C 177.121 177.121 177.012 0.109 RESID 85 (P): CA 62.693 62.693 62.641 0.053 RESID 85 (P): CB 30.970 30.970 32.455 -1.485 RESID 86 (V): N 121.059 121.059 119.572 1.487 RESID 86 (V): C 176.303 176.303 175.945 0.358 RESID 86 (V): CA 61.702 61.702 62.753 -1.051 RESID 86 (V): CB 31.957 31.957 32.549 -0.592 RESID 86 (V): H 8.126 8.126 8.129 -0.003 RESID 87 (H): N 125.415 125.415 121.743 3.672 RESID 87 (H): CA 55.425 55.425 54.640 0.785 RESID 87 (H): CB 29.192 29.192 30.418 -1.226 RESID 87 (H): H 8.746 8.746 7.987 0.759 RESID 88 (A): N 127.648 127.648 127.997 -0.349 RESID 88 (A): C 177.480 177.480 178.293 -0.813 RESID 88 (A): CA 51.855 51.855 52.459 -0.604 RESID 88 (A): CB 18.400 18.400 18.771 -0.371 RESID 88 (A): H 8.377 8.377 8.676 -0.299 RESID 89 (G): N 109.302 109.302 108.864 0.438 RESID 89 (G): C 171.236 171.236 172.957 -1.721 RESID 89 (G): CA 43.948 43.948 43.793 0.155 RESID 89 (G): H 7.929 7.929 8.454 -0.525 RESID 90 (P): C 176.953 176.953 176.443 0.510 RESID 90 (P): CA 62.511 62.511 62.929 -0.418 RESID 90 (P): CB 31.228 31.228 32.759 -1.531 RESID 91 (I): N 122.181 122.181 116.930 5.251 RESID 91 (I): C 175.776 175.776 175.478 0.298 RESID 91 (I): CA 59.711 59.711 60.358 -0.647 RESID 91 (I): CB 37.679 37.679 38.516 -0.836 RESID 91 (I): H 8.239 8.239 8.070 0.169 RESID 92 (A): N 130.746 130.746 129.933 0.813 RESID 92 (A): C 175.049 175.049 177.332 -2.283 RESID 92 (A): CA 50.054 50.054 50.622 -0.568 RESID 92 (A): CB 17.059 17.059 18.246 -1.187 RESID 92 (A): H 8.260 8.260 8.478 -0.218 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.460 -0.880 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.275 112.275 103.713 8.562 RESID 94 (G): C 174.269 174.269 173.920 0.349 RESID 94 (G): CA 44.895 44.895 44.938 -0.043 RESID 94 (G): H 8.610 8.610 8.137 0.473 RESID 95 (Q): N 120.052 120.052 118.848 1.204 RESID 95 (Q): C 175.195 175.195 175.284 -0.089 RESID 95 (Q): CA 54.175 54.175 54.321 -0.146 RESID 95 (Q): CB 28.925 28.925 31.319 -2.393 RESID 95 (Q): H 7.785 7.785 7.918 -0.133 RESID 96 (M): N 121.572 121.572 119.750 1.822 RESID 96 (M): C 176.072 176.072 175.891 0.181 RESID 96 (M): CA 54.297 54.297 53.446 0.851 RESID 96 (M): CB 33.491 33.491 34.250 -0.759 RESID 96 (M): H 8.414 8.414 8.307 0.107 RESID 97 (R): N 123.907 123.907 124.742 -0.835 RESID 97 (R): C 174.875 174.875 176.502 -1.627 RESID 97 (R): CA 54.851 54.851 56.430 -1.579 RESID 97 (R): CB 29.102 29.102 31.140 -2.038 RESID 97 (R): H 8.664 8.664 8.612 0.052 RESID 98 (E): N 123.482 123.482 126.774 -3.292 RESID 98 (E): C 174.698 174.698 175.025 -0.327 RESID 98 (E): CA 53.830 53.830 54.830 -1.000 RESID 98 (E): CB 28.870 28.870 29.558 -0.688 RESID 98 (E): H 8.642 8.642 8.865 -0.223 RESID 99 (P): C 177.311 177.311 176.685 0.626 RESID 99 (P): CA 62.255 62.255 62.061 0.194 RESID 100 (R): N 122.208 122.208 120.824 1.384 RESID 100 (R): C 178.541 178.541 178.546 -0.005 RESID 100 (R): CA 52.801 52.801 54.102 -1.301 RESID 100 (R): CB 29.642 29.642 31.435 -1.793 RESID 100 (R): H 9.697 9.697 8.511 1.186 RESID 101 (G): N 117.170 117.170 108.692 8.478 RESID 101 (G): C 176.082 176.082 176.026 0.056 RESID 101 (G): CA 48.020 48.020 47.408 0.612 RESID 101 (G): H 11.573 11.573 9.157 2.416 RESID 102 (S): N 115.094 115.094 115.348 -0.254 RESID 102 (S): C 176.937 176.937 175.858 1.079 RESID 102 (S): CA 60.434 60.434 60.592 -0.158 RESID 102 (S): CB 61.273 61.273 62.324 -1.051 RESID 102 (S): H 9.196 9.196 8.375 0.821 RESID 103 (D): N 123.328 123.328 123.763 -0.435 RESID 103 (D): C 179.792 179.792 177.913 1.879 RESID 103 (D): CA 56.436 56.436 56.915 -0.479 RESID 103 (D): CB 40.620 40.620 40.372 0.248 RESID 103 (D): H 7.310 7.310 7.364 -0.054 RESID 104 (I): N 126.102 126.102 119.007 7.095 RESID 104 (I): C 172.720 172.720 176.507 -3.787 RESID 104 (I): CA 65.307 65.307 64.005 1.302 RESID 104 (I): CB 35.733 35.733 37.431 -1.698 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.241 -5.687 RESID 105 (A): C 177.247 177.247 177.565 -0.318 RESID 105 (A): CA 50.100 50.100 51.627 -1.528 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.541 -0.637 RESID 106 (G): N 102.538 102.538 106.860 -4.322 RESID 106 (G): C 173.806 173.806 175.573 -1.767 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.258 -0.360 RESID 107 (T): N 113.544 113.544 115.067 -1.523 RESID 107 (T): C 177.016 177.016 175.663 1.353 RESID 107 (T): CA 63.516 63.516 65.018 -1.502 RESID 107 (T): CB 68.163 68.163 68.961 -0.798 RESID 107 (T): H 8.163 8.163 7.958 0.205 RESID 108 (T): N 106.573 106.573 113.014 -6.441 RESID 108 (T): C 173.268 173.268 174.158 -0.890 RESID 108 (T): CA 60.605 60.605 61.583 -0.978 RESID 108 (T): CB 68.841 68.841 69.641 -0.800 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 117.219 -4.683 RESID 109 (S): C 174.094 174.094 173.692 0.402 RESID 109 (S): CA 53.701 53.701 57.018 -3.317 RESID 109 (S): CB 65.895 65.895 66.794 -0.899 RESID 109 (S): H 7.060 7.060 7.765 -0.705 RESID 110 (T): N 113.004 113.004 113.924 -0.920 RESID 110 (T): C 175.876 175.876 175.784 0.092 RESID 110 (T): CA 59.162 59.162 60.148 -0.986 RESID 110 (T): CB 70.769 70.769 70.334 0.435 RESID 110 (T): H 8.787 8.787 8.377 0.410 RESID 111 (L): N 122.967 122.967 123.444 -0.477 RESID 111 (L): C 178.174 178.174 178.309 -0.135 RESID 111 (L): CA 56.860 56.860 57.951 -1.091 RESID 111 (L): CB 39.984 39.984 41.173 -1.189 RESID 111 (L): H 8.741 8.741 8.681 0.060 RESID 112 (Q): N 116.024 116.024 117.059 -1.035 RESID 112 (Q): C 179.694 179.694 178.616 1.078 RESID 112 (Q): CA 59.104 59.104 59.017 0.087 RESID 112 (Q): CB 26.831 26.831 27.620 -0.789 RESID 112 (Q): H 8.081 8.081 8.821 -0.740 RESID 113 (E): N 121.141 121.141 120.087 1.054 RESID 113 (E): C 177.759 177.759 179.051 -1.292 RESID 113 (E): CA 58.358 58.358 59.100 -0.742 RESID 113 (E): CB 28.283 28.283 29.164 -0.881 RESID 113 (E): H 7.593 7.593 7.649 -0.056 RESID 114 (Q): N 118.198 118.198 119.395 -1.197 RESID 114 (Q): C 178.242 178.242 178.655 -0.413 RESID 114 (Q): CA 59.583 59.583 59.474 0.110 RESID 114 (Q): CB 26.944 26.944 28.935 -1.991 RESID 114 (Q): H 7.933 7.933 8.164 -0.231 RESID 115 (I): N 118.448 118.448 120.119 -1.671 RESID 115 (I): C 179.560 179.560 178.371 1.189 RESID 115 (I): CA 65.155 65.155 64.783 0.372 RESID 115 (I): CB 37.279 37.279 37.773 -0.494 RESID 115 (I): H 8.568 8.568 8.620 -0.052 RESID 116 (G): N 111.302 111.302 108.089 3.213 RESID 116 (G): C 176.050 176.050 175.615 0.435 RESID 116 (G): CA 46.771 46.771 46.837 -0.066 RESID 116 (G): H 8.091 8.091 8.104 -0.013 RESID 117 (W): N 121.876 121.876 121.043 0.833 RESID 117 (W): C 178.942 178.942 178.211 0.731 RESID 117 (W): CA 61.621 61.621 58.734 2.887 RESID 117 (W): CB 26.857 26.857 29.510 -2.653 RESID 117 (W): H 8.199 8.199 7.822 0.377 RESID 118 (M): N 116.528 116.528 118.218 -1.690 RESID 118 (M): C 177.384 177.384 177.295 0.089 RESID 118 (M): CA 59.275 59.275 57.825 1.450 RESID 118 (M): CB 33.959 33.959 32.431 1.528 RESID 118 (M): H 8.442 8.442 8.367 0.075 RESID 119 (T): N 105.036 105.036 108.672 -3.636 RESID 119 (T): C 173.698 173.698 174.621 -0.923 RESID 119 (T): CA 60.667 60.667 61.550 -0.883 RESID 119 (T): CB 69.513 69.513 69.154 0.359 RESID 119 (T): H 7.840 7.840 7.823 0.017 RESID 120 (H): N 123.828 123.828 123.384 0.444 RESID 120 (H): CA 56.865 56.865 56.495 0.370 RESID 120 (H): CB 28.064 28.064 31.300 -3.236 RESID 120 (H): H 7.160 7.160 7.864 -0.704 RESID 121 (N): N 119.862 119.862 120.310 -0.448 RESID 121 (N): C 172.676 172.676 173.531 -0.855 RESID 121 (N): CA 48.832 48.832 50.704 -1.872 RESID 121 (N): CB 39.097 39.097 38.090 1.007 RESID 121 (N): H 7.310 7.310 7.479 -0.169 RESID 123 (P): C 177.534 177.534 176.103 1.431 RESID 123 (P): CA 63.741 63.741 63.210 0.531 RESID 123 (P): CB 31.775 31.775 32.257 -0.482 RESID 124 (I): N 122.925 122.925 121.990 0.935 RESID 124 (I): C 176.283 176.283 174.818 1.465 RESID 124 (I): CA 58.730 58.730 57.196 1.534 RESID 124 (I): CB 37.233 37.233 37.919 -0.686 RESID 124 (I): H 8.174 8.174 8.642 -0.468 RESID 125 (P): C 176.868 176.868 177.663 -0.795 RESID 125 (P): CA 62.385 62.385 62.080 0.305 RESID 125 (P): CB 27.782 27.782 29.750 -1.968 RESID 126 (V): N 116.272 116.272 118.641 -2.369 RESID 126 (V): C 176.584 176.584 177.197 -0.613 RESID 126 (V): CA 65.369 65.369 65.715 -0.345 RESID 126 (V): CB 29.835 29.835 30.446 -0.611 RESID 126 (V): H 8.968 8.968 8.119 0.849 RESID 127 (G): N 106.453 106.453 108.821 -2.368 RESID 127 (G): C 174.703 174.703 175.561 -0.858 RESID 127 (G): CA 46.759 46.759 47.269 -0.510 RESID 127 (G): H 7.649 7.649 8.434 -0.785 RESID 128 (E): N 121.659 121.659 121.856 -0.197 RESID 128 (E): C 179.564 179.564 178.640 0.924 RESID 128 (E): CA 57.803 57.803 59.123 -1.320 RESID 128 (E): CB 28.427 28.427 29.515 -1.088 RESID 128 (E): H 7.491 7.491 7.534 -0.043 RESID 129 (I): N 121.519 121.519 119.697 1.822 RESID 129 (I): C 176.160 176.160 177.566 -1.406 RESID 129 (I): CA 64.796 64.796 63.631 1.165 RESID 129 (I): CB 37.048 37.048 36.394 0.654 RESID 129 (I): H 7.994 7.994 7.984 0.010 RESID 130 (Y): N 117.160 117.160 120.140 -2.980 RESID 130 (Y): C 178.253 178.253 177.341 0.912 RESID 130 (Y): CA 55.169 55.169 60.297 -5.128 RESID 130 (Y): CB 35.832 35.832 37.771 -1.939 RESID 130 (Y): H 7.161 7.161 7.715 -0.554 RESID 131 (K): N 116.788 116.788 119.320 -2.532 RESID 131 (K): C 177.725 177.725 178.872 -1.147 RESID 131 (K): CA 59.987 59.987 59.829 0.158 RESID 131 (K): CB 31.065 31.065 32.184 -1.119 RESID 131 (K): H 7.892 7.892 7.811 0.081 RESID 132 (R): N 118.026 118.026 118.726 -0.700 RESID 132 (R): C 179.174 179.174 178.983 0.191 RESID 132 (R): CA 59.443 59.443 59.157 0.286 RESID 132 (R): CB 28.352 28.352 29.543 -1.191 RESID 132 (R): H 7.443 7.443 7.846 -0.403 RESID 133 (W): N 122.221 122.221 119.622 2.599 RESID 133 (W): C 178.412 178.412 178.926 -0.514 RESID 133 (W): CA 57.964 57.964 58.948 -0.984 RESID 133 (W): CB 28.473 28.473 28.286 0.187 RESID 133 (W): H 7.838 7.838 7.585 0.253 RESID 134 (I): N 119.651 119.651 120.007 -0.356 RESID 134 (I): C 178.206 178.206 178.254 -0.048 RESID 134 (I): CA 64.967 64.967 65.783 -0.816 RESID 134 (I): CB 36.899 36.899 37.450 -0.551 RESID 134 (I): H 8.356 8.356 7.909 0.447 RESID 135 (I): N 121.563 121.563 120.007 1.556 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.746 65.746 65.360 0.386 RESID 135 (I): CB 36.587 36.587 37.681 -1.094 RESID 135 (I): H 8.721 8.721 8.115 0.606 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.849 1.818 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.220 -0.025 RESID 137 (G): N 108.300 108.300 106.974 1.326 RESID 137 (G): C 175.559 175.559 176.097 -0.538 RESID 137 (G): CA 47.114 47.114 47.263 -0.149 RESID 137 (G): H 8.104 8.104 8.062 0.042 RESID 138 (L): N 123.101 123.101 122.771 0.330 RESID 138 (L): C 178.850 178.850 178.758 0.092 RESID 138 (L): CA 57.568 57.568 57.615 -0.048 RESID 138 (L): CB 40.986 40.986 41.423 -0.437 RESID 138 (L): H 9.333 9.333 8.264 1.069 RESID 139 (N): N 117.852 117.852 117.550 0.302 RESID 139 (N): C 177.742 177.742 177.446 0.296 RESID 139 (N): CA 56.533 56.533 56.586 -0.052 RESID 139 (N): CB 38.540 38.540 38.467 0.073 RESID 139 (N): H 8.600 8.600 8.358 0.242 RESID 140 (K): N 119.693 119.693 120.370 -0.677 RESID 140 (K): C 178.941 178.941 179.081 -0.140 RESID 140 (K): CA 59.532 59.532 59.397 0.135 RESID 140 (K): CB 31.590 31.590 32.388 -0.798 RESID 140 (K): H 7.498 7.498 7.564 -0.066 RESID 141 (I): N 120.496 120.496 120.180 0.316 RESID 141 (I): C 178.242 178.242 177.947 0.295 RESID 141 (I): CA 64.715 64.715 65.444 -0.729 RESID 141 (I): CB 37.361 37.361 38.089 -0.728 RESID 141 (I): H 7.830 7.830 7.991 -0.161 RESID 142 (V): N 118.907 118.907 118.894 0.013 RESID 142 (V): C 178.837 178.837 178.467 0.370 RESID 142 (V): CA 65.073 65.073 66.142 -1.069 RESID 142 (V): CB 30.815 30.815 31.169 -0.354 RESID 142 (V): H 8.405 8.405 8.362 0.043 RESID 143 (R): N 118.053 118.053 120.237 -2.184 RESID 143 (R): C 177.905 177.905 178.756 -0.851 RESID 143 (R): CA 57.985 57.985 58.983 -0.998 RESID 143 (R): CB 29.022 29.022 29.967 -0.945 RESID 143 (R): H 7.497 7.497 8.197 -0.700 RESID 144 (M): N 117.938 117.938 119.023 -1.085 RESID 144 (M): C 177.038 177.038 177.083 -0.045 RESID 144 (M): CA 57.002 57.002 56.946 0.056 RESID 144 (M): CB 31.937 31.937 32.886 -0.950 RESID 144 (M): H 7.794 7.794 7.730 0.064 RESID 145 (Y): N 117.996 117.996 116.794 1.202 RESID 145 (Y): C 175.823 175.823 175.585 0.238 RESID 145 (Y): CA 58.392 58.392 58.389 0.002 RESID 145 (Y): CB 38.055 38.055 38.477 -0.422 RESID 145 (Y): H 7.957 7.957 7.940 0.017 RESID 146 (S): N 117.703 117.703 114.829 2.874 RESID 146 (S): CA 55.843 55.843 54.936 0.907 RESID 146 (S): CB 62.819 62.819 65.045 -2.226 RESID 146 (S): H 7.816 7.816 7.605 0.211 RESID 147 (P): C 177.307 177.307 176.806 0.501 RESID 147 (P): CA 62.982 62.982 63.226 -0.244 RESID 147 (P): CB 31.105 31.105 32.095 -0.990 RESID 148 (T): N 114.189 114.189 111.768 2.421 RESID 148 (T): C 174.384 174.384 174.466 -0.082 RESID 148 (T): CA 61.754 61.754 62.112 -0.358 RESID 148 (T): CB 69.126 69.126 69.548 -0.422 RESID 148 (T): H 8.243 8.243 7.972 0.271 RESID 149 (S): N 118.039 118.039 118.610 -0.571 RESID 149 (S): C 176.049 176.049 175.059 0.990 RESID 149 (S): CA 57.084 57.084 58.465 -1.381 RESID 149 (S): CB 63.773 63.773 64.560 -0.787 RESID 149 (S): H 8.209 8.209 8.438 -0.229 RESID 150 (I): N 123.218 123.218 116.228 6.990 RESID 150 (I): C 175.838 175.838 176.696 -0.858 RESID 150 (I): CA 61.409 61.409 61.191 0.219 RESID 150 (I): CB 37.304 37.304 37.798 -0.494 RESID 150 (I): H 8.462 8.462 7.614 0.848 RESID 151 (L): N 120.025 120.025 123.123 -3.098 RESID 151 (L): C 177.716 177.716 176.763 0.953 RESID 151 (L): CA 56.064 56.064 57.361 -1.298 RESID 151 (L): CB 40.557 40.557 41.866 -1.309 RESID 151 (L): H 7.571 7.571 7.992 -0.421 RESID 152 (D): N 116.908 116.908 114.310 2.598 RESID 152 (D): C 175.895 175.895 175.686 0.209 RESID 152 (D): CA 53.746 53.746 53.177 0.569 RESID 152 (D): CB 41.286 41.286 40.553 0.733 RESID 152 (D): H 7.630 7.630 8.478 -0.848 RESID 153 (I): N 122.319 122.319 123.115 -0.796 RESID 153 (I): C 173.853 173.853 175.037 -1.184 RESID 153 (I): CA 59.638 59.638 60.771 -1.133 RESID 153 (I): CB 34.747 34.747 35.612 -0.865 RESID 153 (I): H 7.403 7.403 7.535 -0.132 RESID 154 (R): N 124.387 124.387 126.067 -1.680 RESID 154 (R): C 175.827 175.827 175.257 0.570 RESID 154 (R): CA 53.765 53.765 54.069 -0.304 RESID 154 (R): CB 31.680 31.680 32.800 -1.120 RESID 154 (R): H 8.139 8.139 8.003 0.136 RESID 155 (Q): N 127.249 127.249 125.344 1.905 RESID 155 (Q): C 177.138 177.138 176.431 0.707 RESID 155 (Q): CA 55.402 55.402 56.031 -0.629 RESID 155 (Q): CB 26.369 26.369 29.148 -2.779 RESID 155 (Q): H 7.672 7.672 7.559 0.113 RESID 156 (G): N 116.938 116.938 113.562 3.376 RESID 156 (G): C 173.487 173.487 174.852 -1.365 RESID 156 (G): CA 44.636 44.636 43.372 1.264 RESID 156 (G): H 9.758 9.758 8.959 0.799 RESID 157 (P): C 177.032 177.032 176.921 0.111 RESID 157 (P): CA 65.230 65.230 64.642 0.588 RESID 157 (P): CB 29.734 29.734 31.950 -2.216 RESID 158 (K): N 115.461 115.461 115.392 0.069 RESID 158 (K): C 175.647 175.647 175.731 -0.084 RESID 158 (K): CA 53.583 53.583 55.181 -1.599 RESID 158 (K): CB 31.253 31.253 32.340 -1.087 RESID 158 (K): H 8.450 8.450 8.118 0.332 RESID 159 (E): N 126.095 126.095 122.316 3.779 RESID 159 (E): C 174.613 174.613 174.930 -0.317 RESID 159 (E): CA 53.043 53.043 53.501 -0.458 RESID 159 (E): CB 30.960 30.960 30.337 0.623 RESID 159 (E): H 6.953 6.953 7.601 -0.648 RESID 160 (P): C 177.565 177.565 176.959 0.606 RESID 160 (P): CA 62.981 62.981 63.224 -0.242 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.202 3.085 RESID 161 (F): C 176.802 176.802 176.878 -0.076 RESID 161 (F): CA 62.535 62.535 62.282 0.253 RESID 161 (F): CB 38.448 38.448 39.721 -1.273 RESID 161 (F): H 9.394 9.394 9.179 0.215 RESID 162 (R): N 116.012 116.012 117.481 -1.469 RESID 162 (R): C 177.306 177.306 177.421 -0.115 RESID 162 (R): CA 59.309 59.309 58.661 0.648 RESID 162 (R): CB 28.973 28.973 28.763 0.210 RESID 162 (R): H 8.971 8.971 8.399 0.572 RESID 163 (D): N 119.311 119.311 120.764 -1.453 RESID 163 (D): C 178.200 178.200 177.565 0.635 RESID 163 (D): CA 56.674 56.674 56.805 -0.131 RESID 163 (D): CB 39.404 39.404 40.705 -1.301 RESID 163 (D): H 6.904 6.904 7.754 -0.850 RESID 164 (Y): N 124.751 124.751 121.837 2.914 RESID 164 (Y): C 175.827 175.827 177.656 -1.829 RESID 164 (Y): CA 59.022 59.022 60.939 -1.917 RESID 164 (Y): CB 37.334 37.334 38.247 -0.913 RESID 164 (Y): H 7.530 7.530 7.607 -0.077 RESID 165 (V): N 120.451 120.451 118.930 1.521 RESID 165 (V): C 177.809 177.809 177.891 -0.082 RESID 165 (V): CA 65.890 65.890 66.885 -0.995 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 8.045 0.154 RESID 166 (D): N 117.911 117.911 119.633 -1.722 RESID 166 (D): C 178.810 178.810 178.999 -0.189 RESID 166 (D): CA 57.211 57.211 57.499 -0.288 RESID 166 (D): CB 40.419 40.419 40.155 0.264 RESID 166 (D): H 7.436 7.436 7.815 -0.379 RESID 167 (R): N 119.417 119.417 119.682 -0.265 RESID 167 (R): C 178.956 178.956 178.683 0.273 RESID 167 (R): CA 59.500 59.500 59.566 -0.067 RESID 167 (R): CB 29.748 29.748 30.240 -0.492 RESID 167 (R): H 7.846 7.846 7.960 -0.114 RESID 168 (F): N 124.802 124.802 121.520 3.282 RESID 168 (F): C 177.173 177.173 177.099 0.074 RESID 168 (F): CA 61.738 61.738 61.805 -0.067 RESID 168 (F): CB 38.397 38.397 38.792 -0.395 RESID 168 (F): H 8.937 8.937 8.564 0.373 RESID 169 (Y): N 116.773 116.773 119.424 -2.651 RESID 169 (Y): C 178.933 178.933 177.408 1.525 RESID 169 (Y): CA 62.795 62.795 62.149 0.646 RESID 169 (Y): CB 36.463 36.463 38.443 -1.980 RESID 169 (Y): H 8.588 8.588 8.762 -0.174 RESID 170 (K): N 121.137 121.137 119.338 1.799 RESID 170 (K): C 179.460 179.460 179.177 0.283 RESID 170 (K): CA 59.469 59.469 59.357 0.112 RESID 170 (K): CB 31.416 31.416 31.956 -0.540 RESID 170 (K): H 8.188 8.188 8.355 -0.167 RESID 171 (T): N 117.164 117.164 116.514 0.650 RESID 171 (T): C 175.757 175.757 176.160 -0.403 RESID 171 (T): CA 65.985 65.985 65.751 0.234 RESID 171 (T): CB 67.866 67.866 68.537 -0.671 RESID 171 (T): H 7.593 7.593 7.873 -0.280 RESID 172 (L): N 122.652 122.652 122.431 0.221 RESID 172 (L): C 178.272 178.272 178.823 -0.551 RESID 172 (L): CA 57.093 57.093 57.679 -0.586 RESID 172 (L): CB 41.061 41.061 41.443 -0.382 RESID 172 (L): H 7.822 7.822 8.081 -0.259 RESID 173 (R): N 116.836 116.836 118.925 -2.089 RESID 173 (R): C 177.861 177.861 177.953 -0.092 RESID 173 (R): CA 57.454 57.454 58.529 -1.075 RESID 173 (R): CB 28.836 28.836 29.716 -0.880 RESID 173 (R): H 7.868 7.868 7.966 -0.098 RESID 174 (A): N 122.072 122.072 119.676 2.396 RESID 174 (A): C 178.754 178.754 177.489 1.265 RESID 174 (A): CA 53.140 53.140 52.248 0.892 RESID 174 (A): CB 17.696 17.696 19.021 -1.325 RESID 174 (A): H 7.502 7.502 7.298 0.204 RESID 175 (E): N 118.608 118.608 119.136 -0.528 RESID 175 (E): CA 56.862 56.862 55.029 1.833 RESID 175 (E): CB 29.061 29.061 30.101 -1.040 RESID 175 (E): H 7.891 7.891 7.448 0.443 RESID 176 (Q): C 176.010 176.010 174.726 1.284 RESID 176 (Q): CA 55.871 55.871 55.462 0.408 RESID 176 (Q): CB 27.612 27.612 28.124 -0.512 RESID 177 (A): N 123.211 123.211 126.661 -3.450 RESID 177 (A): C 177.935 177.935 176.062 1.873 RESID 177 (A): CA 52.492 52.492 50.684 1.808 RESID 177 (A): CB 18.267 18.267 21.184 -2.917 RESID 177 (A): H 7.910 7.910 8.241 -0.331 RESID 178 (S): N 114.405 114.405 115.412 -1.007 RESID 178 (S): C 174.829 174.829 175.717 -0.888 RESID 178 (S): CA 57.818 57.818 58.640 -0.822 RESID 178 (S): CB 63.324 63.324 64.777 -1.453 RESID 178 (S): H 8.050 8.050 8.364 -0.314 RESID 179 (Q): N 121.601 121.601 121.530 0.071 RESID 179 (Q): CA 56.477 56.477 59.315 -2.838 RESID 179 (Q): CB 28.612 28.612 28.718 -0.106 RESID 179 (Q): H 8.387 8.387 9.083 -0.696 RESID 182 (K): C 177.038 177.038 178.869 -1.831 RESID 183 (N): N 119.440 119.440 119.052 0.388 RESID 183 (N): C 175.535 175.535 177.389 -1.854 RESID 183 (N): CA 53.510 53.510 56.749 -3.239 RESID 183 (N): CB 38.063 38.063 38.426 -0.363 RESID 183 (N): H 8.361 8.361 8.382 -0.021 RESID 184 (A): N 123.874 123.874 122.557 1.317 RESID 184 (A): C 178.395 178.395 179.113 -0.718 RESID 184 (A): CA 53.252 53.252 54.962 -1.710 RESID 184 (A): CB 18.013 18.013 18.319 -0.306 RESID 184 (A): H 8.113 8.113 7.668 0.445 RESID 185 (A): N 122.374 122.374 121.021 1.353 RESID 185 (A): C 179.011 179.011 179.602 -0.591 RESID 185 (A): CA 52.991 52.991 55.507 -2.516 RESID 185 (A): CB 17.509 17.509 18.430 -0.921 RESID 185 (A): H 8.228 8.228 7.930 0.298 RESID 186 (T): N 114.868 114.868 110.180 4.688 RESID 186 (T): C 175.524 175.524 176.898 -1.374 RESID 186 (T): CA 64.805 64.805 65.712 -0.907 RESID 186 (T): CB 68.599 68.599 69.174 -0.575 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 120.184 0.245 RESID 187 (E): C 177.966 177.966 177.587 0.379 RESID 187 (E): CA 59.121 59.121 58.474 0.647 RESID 187 (E): CB 28.388 28.388 30.332 -1.944 RESID 187 (E): H 8.501 8.501 8.148 0.353 RESID 188 (T): N 113.138 113.138 113.635 -0.497 RESID 188 (T): C 176.432 176.432 175.899 0.533 RESID 188 (T): CA 64.518 64.518 64.545 -0.027 RESID 188 (T): CB 68.412 68.412 70.353 -1.941 RESID 188 (T): H 7.655 7.655 8.263 -0.608 RESID 189 (L): N 123.675 123.675 123.645 0.030 RESID 189 (L): C 177.464 177.464 178.254 -0.790 RESID 189 (L): CA 57.020 57.020 58.119 -1.099 RESID 189 (L): CB 41.061 41.061 41.021 0.040 RESID 189 (L): H 7.774 7.774 7.928 -0.154 RESID 190 (L): N 119.986 119.986 120.496 -0.510 RESID 190 (L): C 180.380 180.380 177.844 2.536 RESID 190 (L): CA 57.020 57.020 57.800 -0.779 RESID 190 (L): CB 40.622 40.622 41.186 -0.564 RESID 190 (L): H 7.555 7.555 7.744 -0.189 RESID 191 (V): N 117.204 117.204 112.330 4.874 RESID 191 (V): C 177.419 177.419 178.596 -1.177 RESID 191 (V): CA 65.633 65.633 64.256 1.377 RESID 191 (V): CB 30.956 30.956 31.195 -0.239 RESID 191 (V): H 7.362 7.362 7.306 0.056 RESID 192 (Q): N 117.410 117.410 121.372 -3.962 RESID 192 (Q): C 177.688 177.688 177.761 -0.073 RESID 192 (Q): CA 58.390 58.390 58.534 -0.144 RESID 192 (Q): CB 27.993 27.993 28.593 -0.600 RESID 192 (Q): H 7.833 7.833 8.623 -0.790 RESID 193 (N): N 115.828 115.828 115.212 0.616 RESID 193 (N): C 174.885 174.885 173.979 0.906 RESID 193 (N): CA 52.412 52.412 52.964 -0.552 RESID 193 (N): CB 37.762 37.762 39.471 -1.709 RESID 193 (N): H 7.754 7.754 8.377 -0.623 RESID 194 (A): N 124.973 124.973 122.539 2.434 RESID 194 (A): C 175.707 175.707 176.804 -1.097 RESID 194 (A): CA 51.299 51.299 51.968 -0.669 RESID 194 (A): CB 17.899 17.899 19.643 -1.744 RESID 194 (A): H 7.223 7.223 7.479 -0.256 RESID 195 (N): N 119.681 119.681 119.707 -0.026 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.196 -1.219 RESID 195 (N): CB 34.826 34.826 37.610 -2.784 RESID 195 (N): H 8.998 8.998 8.249 0.749 RESID 196 (P): C 178.957 178.957 178.223 0.734 RESID 196 (P): CA 66.313 66.313 66.041 0.272 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 117.468 -1.496 RESID 197 (D): C 179.114 179.114 178.115 0.999 RESID 197 (D): CA 56.882 56.882 56.357 0.525 RESID 197 (D): CB 40.323 40.323 40.606 -0.283 RESID 197 (D): H 7.626 7.626 9.089 -1.463 RESID 198 (C): N 116.920 116.920 119.349 -2.429 RESID 198 (C): C 176.548 176.548 176.135 0.413 RESID 198 (C): CA 63.112 63.112 61.821 1.291 RESID 198 (C): CB 27.065 27.065 28.269 -1.204 RESID 198 (C): H 8.484 8.484 8.023 0.461 RESID 199 (K): N 122.047 122.047 121.019 1.028 RESID 199 (K): C 178.115 178.115 178.461 -0.346 RESID 199 (K): CA 60.964 60.964 60.011 0.953 RESID 199 (K): CB 31.374 31.374 32.355 -0.981 RESID 199 (K): H 9.403 9.403 8.560 0.843 RESID 200 (T): N 113.368 113.368 112.655 0.713 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 65.760 0.459 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.706 -0.193 RESID 201 (I): N 122.754 122.754 121.763 0.991 RESID 201 (I): C 178.422 178.422 178.309 0.113 RESID 201 (I): CA 63.967 63.967 63.974 -0.007 RESID 201 (I): CB 37.242 37.242 37.832 -0.590 RESID 201 (I): H 6.717 6.717 7.062 -0.345 RESID 202 (L): N 119.172 119.172 120.381 -1.209 RESID 202 (L): C 180.658 180.658 178.951 1.707 RESID 202 (L): CA 57.088 57.088 57.713 -0.625 RESID 202 (L): CB 40.987 40.987 41.443 -0.456 RESID 202 (L): H 8.393 8.393 8.478 -0.085 RESID 203 (K): N 119.364 119.364 118.601 0.763 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.965 0.332 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.476 -0.069 RESID 204 (A): N 120.509 120.509 121.099 -0.590 RESID 204 (A): C 178.811 178.811 177.593 1.218 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.320 -1.827 RESID 204 (A): H 7.076 7.076 7.430 -0.354 RESID 205 (L): N 118.566 118.566 120.443 -1.877 RESID 205 (L): C 178.468 178.468 177.438 1.030 RESID 205 (L): CA 55.890 55.890 54.348 1.542 RESID 205 (L): CB 41.396 41.396 42.413 -1.017 RESID 205 (L): H 7.325 7.325 7.246 0.079 RESID 206 (G): N 104.977 104.977 107.460 -2.483 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.332 -0.420 RESID 206 (G): H 7.392 7.392 8.436 -1.044 RESID 207 (P): C 178.103 178.103 177.614 0.489 RESID 207 (P): CA 63.017 63.017 63.914 -0.897 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 106.871 3.119 RESID 208 (G): C 174.548 174.548 173.992 0.556 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.091 0.569 RESID 209 (A): N 123.671 123.671 123.851 -0.180 RESID 209 (A): C 177.737 177.737 177.343 0.394 RESID 209 (A): CA 52.003 52.003 52.520 -0.517 RESID 209 (A): CB 18.649 18.649 19.225 -0.576 RESID 209 (A): H 7.060 7.060 7.717 -0.657 RESID 210 (T): N 113.573 113.573 114.624 -1.051 RESID 210 (T): C 175.876 175.876 176.046 -0.170 RESID 210 (T): CA 59.969 59.969 61.617 -1.647 RESID 210 (T): CB 70.921 70.921 70.176 0.745 RESID 210 (T): H 8.509 8.509 8.011 0.498 RESID 211 (L): N 122.818 122.818 123.692 -0.874 RESID 211 (L): C 179.156 179.156 179.026 0.130 RESID 211 (L): CA 57.717 57.717 58.731 -1.014 RESID 211 (L): CB 40.094 40.094 41.376 -1.282 RESID 211 (L): H 8.808 8.808 8.745 0.063 RESID 212 (E): N 117.954 117.954 119.362 -1.408 RESID 212 (E): C 179.562 179.562 178.890 0.672 RESID 212 (E): CA 59.912 59.912 59.871 0.041 RESID 212 (E): CB 28.175 28.175 29.296 -1.121 RESID 212 (E): H 8.486 8.486 8.763 -0.277 RESID 213 (E): N 120.923 120.923 119.488 1.435 RESID 213 (E): C 180.145 180.145 179.066 1.079 RESID 213 (E): CA 59.008 59.008 59.326 -0.318 RESID 213 (E): CB 28.702 28.702 29.307 -0.605 RESID 213 (E): H 7.686 7.686 7.565 0.121 RESID 214 (M): N 120.367 120.367 119.548 0.819 RESID 214 (M): C 177.479 177.479 178.366 -0.887 RESID 214 (M): CA 59.799 59.799 59.934 -0.135 RESID 214 (M): CB 32.189 32.189 32.611 -0.422 RESID 214 (M): H 8.438 8.438 8.413 0.025 RESID 215 (M): N 117.265 117.265 119.581 -2.316 RESID 215 (M): C 179.727 179.727 178.237 1.490 RESID 215 (M): CA 58.940 58.940 58.400 0.540 RESID 215 (M): CB 31.807 31.807 32.086 -0.279 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 115.039 2.026 RESID 216 (T): C 176.723 176.723 176.925 -0.202 RESID 216 (T): CA 66.075 66.075 66.233 -0.158 RESID 216 (T): CB 68.120 68.120 68.759 -0.639 RESID 216 (T): H 8.238 8.238 7.988 0.250 RESID 217 (A): N 123.284 123.284 124.329 -1.045 RESID 217 (A): C 179.598 179.598 178.275 1.323 RESID 217 (A): CA 54.428 54.428 54.403 0.025 RESID 217 (A): CB 18.026 18.026 18.620 -0.594 RESID 217 (A): H 7.900 7.900 8.092 -0.193 RESID 218 (C): N 111.318 111.318 116.118 -4.800 RESID 218 (C): C 175.569 175.569 174.084 1.485 RESID 218 (C): CA 59.945 59.945 58.066 1.879 RESID 218 (C): CB 27.627 27.627 28.456 -0.829 RESID 218 (C): H 7.318 7.318 7.638 -0.320 RESID 219 (Q): N 122.549 122.549 121.464 1.085 RESID 219 (Q): C 176.515 176.515 176.289 0.226 RESID 219 (Q): CA 57.863 57.863 56.943 0.920 RESID 219 (Q): CB 27.685 27.685 28.151 -0.466 RESID 219 (Q): H 7.437 7.437 7.368 0.069 RESID 220 (G): N 110.115 110.115 113.074 -2.959 RESID 220 (G): C 174.546 174.546 173.897 0.649 RESID 220 (G): CA 44.931 44.931 45.492 -0.561 RESID 220 (G): H 8.555 8.555 8.726 -0.171 N HA C CA CB H RESID 3 (V): -0.091 ----- -0.292 -1.769 -2.055 -0.169 RESID 4 (Q): 0.450 ----- 1.224 -0.019 -0.907 -0.215 RESID 5 (N): 1.798 ----- -0.259 -2.876 -1.486 0.032 RESID 6 (L): -4.861 ----- 1.549 -0.158 -1.606 -0.594 RESID 7 (Q): -1.314 ----- -0.071 0.453 -0.094 -0.640 RESID 8 (G): 1.362 ----- 0.264 -0.166 ----- 0.402 RESID 9 (Q): 1.352 ----- -0.418 -1.212 -0.501 -0.163 RESID 10 (M): -1.951 ----- -0.405 -0.499 -0.692 -0.220 RESID 11 (V): 4.142 ----- 0.267 0.817 -0.464 0.112 RESID 12 (H): 0.250 ----- ----- 1.094 0.592 -0.129 RESID 13 (Q): -0.887 ----- -0.339 -0.570 0.684 0.142 RESID 14 (A): -1.077 ----- 0.286 -0.461 -1.656 -0.047 RESID 15 (I): -1.098 ----- -1.806 -0.192 -0.558 -0.312 RESID 16 (S): 0.679 ----- 0.009 -1.819 -0.339 -0.079 RESID 17 (P): ----- ----- 0.363 -0.726 -0.854 ----- RESID 18 (R): -0.719 ----- 1.086 -0.756 -1.087 -0.657 RESID 19 (T): 2.239 ----- -0.879 -0.965 -0.664 0.259 RESID 20 (L): -1.030 ----- -0.675 -0.572 -1.230 -0.637 RESID 21 (N): -1.156 ----- 0.079 -0.798 -1.154 0.220 RESID 22 (A): -0.979 ----- ----- -0.751 -0.620 -0.277 RESID 23 (W): ----- ----- -2.180 -2.012 -0.541 ----- RESID 24 (V): 0.093 ----- 0.454 0.044 -0.515 0.115 RESID 25 (K): -3.463 ----- 0.072 -1.044 -1.544 0.192 RESID 26 (V): ----- ----- -0.529 -1.035 ----- ----- RESID 27 (V): 1.686 ----- 1.323 -0.776 -0.844 -0.118 RESID 28 (E): 0.721 ----- -0.768 -0.506 -0.544 0.582 RESID 29 (E): -1.903 ----- -0.208 -0.067 -0.483 -0.024 RESID 30 (K): -3.612 ----- 0.866 1.020 1.277 0.059 RESID 31 (A): 0.242 ----- -2.767 -1.835 -1.944 0.481 RESID 32 (F): -3.443 ----- 0.095 1.538 -1.516 -0.959 RESID 33 (S): -2.806 ----- -1.468 0.658 -1.594 -0.472 RESID 34 (P): ----- ----- 0.586 0.485 -0.908 ----- RESID 35 (E): -2.053 ----- -0.801 -0.299 -0.040 0.756 RESID 36 (V): -2.447 ----- -0.382 -1.427 -1.367 0.383 RESID 37 (I): -0.845 ----- 0.505 0.008 -1.520 -0.140 RESID 38 (P): ----- ----- 1.157 -0.976 -1.950 ----- RESID 39 (M): -0.183 ----- -0.986 0.231 -0.565 -0.506 RESID 40 (F): -0.011 ----- 1.426 -0.257 -1.391 -0.248 RESID 41 (S): -0.824 ----- -0.001 0.506 ----- 0.130 RESID 42 (A): -1.255 ----- -0.080 -0.117 -1.513 0.244 RESID 44 (S): -2.952 ----- 0.956 -1.077 0.118 -0.471 RESID 45 (E): 4.147 ----- 1.220 0.155 -1.291 -0.032 RESID 46 (G): 4.560 ----- 0.036 0.525 ----- 0.788 RESID 47 (A): -4.386 ----- 1.380 0.608 -0.242 -0.044 RESID 48 (T): -6.772 ----- 0.067 -0.946 0.309 0.533 RESID 49 (P): ----- ----- -1.521 0.475 -1.910 ----- RESID 50 (Q): -0.833 ----- 1.096 0.542 -0.183 0.412 RESID 51 (D): 0.416 ----- -0.815 -0.058 0.040 0.248 RESID 52 (L): 0.652 ----- -0.124 -0.494 -2.341 -0.300 RESID 53 (N): 0.932 ----- 0.592 -0.020 -1.831 0.195 RESID 54 (T): 1.960 ----- 0.453 -0.202 -1.287 0.306 RESID 55 (M): 0.961 ----- 0.188 1.968 0.546 -0.075 RESID 56 (L): 0.895 ----- -0.503 0.102 -1.088 0.479 RESID 57 (N): -2.083 ----- -0.643 -1.258 -1.275 -0.270 RESID 58 (T): -2.955 ----- -0.724 -1.610 -0.150 -0.393 RESID 59 (V): 4.397 ----- -0.646 2.037 -0.733 -0.248 RESID 60 (G): 2.253 ----- -0.785 -2.411 ----- 0.691 RESID 61 (G): 0.420 ----- -1.482 -1.041 ----- -0.182 RESID 62 (H): -3.549 ----- ----- -0.367 0.346 0.467 RESID 63 (Q): -5.156 ----- 1.533 0.968 -0.748 0.298 RESID 64 (A): 0.053 ----- 1.383 -0.188 -0.884 0.178 RESID 65 (A): 0.317 ----- -0.058 -0.708 -1.131 -0.303 RESID 66 (M): -2.566 ----- 1.109 -2.088 -2.319 -0.151 RESID 67 (Q): 2.143 ----- -0.103 -0.403 -1.308 -0.039 RESID 68 (M): -0.826 ----- 1.234 0.642 -0.506 -0.163 RESID 69 (L): 3.343 ----- -0.403 0.510 -0.541 -0.123 RESID 70 (K): -0.619 ----- 0.257 -1.029 -1.482 -0.059 RESID 71 (E): 0.865 ----- 0.223 0.072 -0.731 0.220 RESID 72 (T): 1.060 ----- -0.581 -0.427 -0.512 0.112 RESID 73 (I): 0.269 ----- -0.727 -0.423 -0.823 -0.328 RESID 74 (N): -1.191 ----- 1.026 -1.136 -1.149 -0.418 RESID 75 (E): 1.433 ----- 0.942 -0.168 -0.800 0.049 RESID 76 (E): 1.654 ----- 0.910 -0.674 -2.335 -0.016 RESID 77 (A): 3.038 ----- -0.689 -0.428 -1.339 0.318 RESID 78 (A): -0.911 ----- 1.392 -0.714 -1.472 -0.291 RESID 79 (E): 2.434 ----- -0.099 -0.886 -1.524 0.074 RESID 80 (W): -0.513 ----- 1.184 0.886 -0.906 -0.339 RESID 81 (D): 0.314 ----- 0.784 -0.085 -1.887 -0.057 RESID 82 (R): 2.086 ----- 0.040 0.044 -0.687 0.390 RESID 83 (L): -1.389 ----- -0.835 -1.806 -0.848 -0.317 RESID 84 (H): 3.252 ----- ----- 0.241 -1.909 -0.369 RESID 85 (P): ----- ----- 0.109 0.053 -1.485 ----- RESID 86 (V): 1.487 ----- 0.358 -1.051 -0.592 -0.003 RESID 87 (H): 3.672 ----- ----- 0.785 -1.226 0.759 RESID 88 (A): -0.349 ----- -0.813 -0.604 -0.371 -0.299 RESID 89 (G): 0.438 ----- -1.721 0.155 ----- -0.525 RESID 90 (P): ----- ----- 0.510 -0.418 -1.531 ----- RESID 91 (I): 5.251 ----- 0.298 -0.647 -0.836 0.169 RESID 92 (A): 0.813 ----- -2.283 -0.568 -1.187 -0.218 RESID 93 (P): ----- ----- 0.981 -0.880 -1.251 ----- RESID 94 (G): 8.562 ----- 0.349 -0.043 ----- 0.473 RESID 95 (Q): 1.204 ----- -0.089 -0.146 -2.393 -0.133 RESID 96 (M): 1.822 ----- 0.181 0.851 -0.759 0.107 RESID 97 (R): -0.835 ----- -1.627 -1.579 -2.038 0.052 RESID 98 (E): -3.292 ----- -0.327 -1.000 -0.688 -0.223 RESID 99 (P): ----- ----- 0.626 0.194 ----- ----- RESID 100 (R): 1.384 ----- -0.005 -1.301 -1.793 1.186 RESID 101 (G): 8.478 ----- 0.056 0.612 ----- 2.416 RESID 102 (S): -0.254 ----- 1.079 -0.158 -1.051 0.821 RESID 103 (D): -0.435 ----- 1.879 -0.479 0.248 -0.054 RESID 104 (I): 7.095 ----- -3.787 1.302 -1.698 -0.071 RESID 105 (A): -5.687 ----- -0.318 -1.528 -1.543 -0.637 RESID 106 (G): -4.322 ----- -1.767 -0.813 ----- -0.360 RESID 107 (T): -1.523 ----- 1.353 -1.502 -0.798 0.205 RESID 108 (T): -6.441 ----- -0.890 -0.978 -0.800 -0.518 RESID 109 (S): -4.683 ----- 0.402 -3.317 -0.899 -0.705 RESID 110 (T): -0.920 ----- 0.092 -0.986 0.435 0.410 RESID 111 (L): -0.477 ----- -0.135 -1.091 -1.189 0.060 RESID 112 (Q): -1.035 ----- 1.078 0.087 -0.789 -0.740 RESID 113 (E): 1.054 ----- -1.292 -0.742 -0.881 -0.056 RESID 114 (Q): -1.197 ----- -0.413 0.110 -1.991 -0.231 RESID 115 (I): -1.671 ----- 1.189 0.372 -0.494 -0.052 RESID 116 (G): 3.213 ----- 0.435 -0.066 ----- -0.013 RESID 117 (W): 0.833 ----- 0.731 2.887 -2.653 0.377 RESID 118 (M): -1.690 ----- 0.089 1.450 1.528 0.075 RESID 119 (T): -3.636 ----- -0.923 -0.883 0.359 0.017 RESID 120 (H): 0.444 ----- ----- 0.370 -3.236 -0.704 RESID 121 (N): -0.448 ----- -0.855 -1.872 1.007 -0.169 RESID 123 (P): ----- ----- 1.431 0.531 -0.482 ----- RESID 124 (I): 0.935 ----- 1.465 1.534 -0.686 -0.468 RESID 125 (P): ----- ----- -0.795 0.305 -1.968 ----- RESID 126 (V): -2.369 ----- -0.613 -0.345 -0.611 0.849 RESID 127 (G): -2.368 ----- -0.858 -0.510 ----- -0.785 RESID 128 (E): -0.197 ----- 0.924 -1.320 -1.088 -0.043 RESID 129 (I): 1.822 ----- -1.406 1.165 0.654 0.010 RESID 130 (Y): -2.980 ----- 0.912 -5.128 -1.939 -0.554 RESID 131 (K): -2.532 ----- -1.147 0.158 -1.119 0.081 RESID 132 (R): -0.700 ----- 0.191 0.286 -1.191 -0.403 RESID 133 (W): 2.599 ----- -0.514 -0.984 0.187 0.253 RESID 134 (I): -0.356 ----- -0.048 -0.816 -0.551 0.447 RESID 135 (I): 1.556 ----- 0.374 0.386 -1.094 0.606 RESID 136 (L): 1.994 ----- 1.818 0.318 -1.101 -0.025 RESID 137 (G): 1.326 ----- -0.538 -0.149 ----- 0.042 RESID 138 (L): 0.330 ----- 0.092 -0.048 -0.437 1.069 RESID 139 (N): 0.302 ----- 0.296 -0.052 0.073 0.242 RESID 140 (K): -0.677 ----- -0.140 0.135 -0.798 -0.066 RESID 141 (I): 0.316 ----- 0.295 -0.729 -0.728 -0.161 RESID 142 (V): 0.013 ----- 0.370 -1.069 -0.354 0.043 RESID 143 (R): -2.184 ----- -0.851 -0.998 -0.945 -0.700 RESID 144 (M): -1.085 ----- -0.045 0.056 -0.950 0.064 RESID 145 (Y): 1.202 ----- 0.238 0.002 -0.422 0.017 RESID 146 (S): 2.874 ----- ----- 0.907 -2.226 0.211 RESID 147 (P): ----- ----- 0.501 -0.244 -0.990 ----- RESID 148 (T): 2.421 ----- -0.082 -0.358 -0.422 0.271 RESID 149 (S): -0.571 ----- 0.990 -1.381 -0.787 -0.229 RESID 150 (I): 6.990 ----- -0.858 0.219 -0.494 0.848 RESID 151 (L): -3.098 ----- 0.953 -1.298 -1.309 -0.421 RESID 152 (D): 2.598 ----- 0.209 0.569 0.733 -0.848 RESID 153 (I): -0.796 ----- -1.184 -1.133 -0.865 -0.132 RESID 154 (R): -1.680 ----- 0.570 -0.304 -1.120 0.136 RESID 155 (Q): 1.905 ----- 0.707 -0.629 -2.779 0.113 RESID 156 (G): 3.376 ----- -1.365 1.264 ----- 0.799 RESID 157 (P): ----- ----- 0.111 0.588 -2.216 ----- RESID 158 (K): 0.069 ----- -0.084 -1.599 -1.087 0.332 RESID 159 (E): 3.779 ----- -0.317 -0.458 0.623 -0.648 RESID 160 (P): ----- ----- 0.606 -0.242 -0.572 ----- RESID 161 (F): 3.085 ----- -0.076 0.253 -1.273 0.215 RESID 162 (R): -1.469 ----- -0.115 0.648 0.210 0.572 RESID 163 (D): -1.453 ----- 0.635 -0.131 -1.301 -0.850 RESID 164 (Y): 2.914 ----- -1.829 -1.917 -0.913 -0.077 RESID 165 (V): 1.521 ----- -0.082 -0.995 -0.577 0.154 RESID 166 (D): -1.722 ----- -0.189 -0.288 0.264 -0.379 RESID 167 (R): -0.265 ----- 0.273 -0.067 -0.492 -0.114 RESID 168 (F): 3.282 ----- 0.074 -0.067 -0.395 0.373 RESID 169 (Y): -2.651 ----- 1.525 0.646 -1.980 -0.174 RESID 170 (K): 1.799 ----- 0.283 0.112 -0.540 -0.167 RESID 171 (T): 0.650 ----- -0.403 0.234 -0.671 -0.280 RESID 172 (L): 0.221 ----- -0.551 -0.586 -0.382 -0.259 RESID 173 (R): -2.089 ----- -0.092 -1.075 -0.880 -0.098 RESID 174 (A): 2.396 ----- 1.265 0.892 -1.325 0.204 RESID 175 (E): -0.528 ----- ----- 1.833 -1.040 0.443 RESID 176 (Q): ----- ----- 1.284 0.408 -0.512 ----- RESID 177 (A): -3.450 ----- 1.873 1.808 -2.917 -0.331 RESID 178 (S): -1.007 ----- -0.888 -0.822 -1.453 -0.314 RESID 179 (Q): 0.071 ----- ----- -2.838 -0.106 -0.696 RESID 182 (K): ----- ----- -1.831 ----- ----- ----- RESID 183 (N): 0.388 ----- -1.854 -3.239 -0.363 -0.021 RESID 184 (A): 1.317 ----- -0.718 -1.710 -0.306 0.445 RESID 185 (A): 1.353 ----- -0.591 -2.516 -0.921 0.298 RESID 186 (T): 4.688 ----- -1.374 -0.907 -0.575 0.056 RESID 187 (E): 0.245 ----- 0.379 0.647 -1.944 0.353 RESID 188 (T): -0.497 ----- 0.533 -0.027 -1.941 -0.608 RESID 189 (L): 0.030 ----- -0.790 -1.099 0.040 -0.154 RESID 190 (L): -0.510 ----- 2.536 -0.779 -0.564 -0.189 RESID 191 (V): 4.874 ----- -1.177 1.377 -0.239 0.056 RESID 192 (Q): -3.962 ----- -0.073 -0.144 -0.600 -0.790 RESID 193 (N): 0.616 ----- 0.906 -0.552 -1.709 -0.623 RESID 194 (A): 2.434 ----- -1.097 -0.669 -1.744 -0.256 RESID 195 (N): -0.026 ----- -2.384 -1.219 -2.784 0.749 RESID 196 (P): ----- ----- 0.734 0.272 -0.608 ----- RESID 197 (D): -1.496 ----- 0.999 0.525 -0.283 -1.463 RESID 198 (C): -2.429 ----- 0.413 1.291 -1.204 0.461 RESID 199 (K): 1.028 ----- -0.346 0.953 -0.981 0.843 RESID 200 (T): 0.713 ----- -0.147 0.459 -0.107 -0.193 RESID 201 (I): 0.991 ----- 0.113 -0.007 -0.590 -0.345 RESID 202 (L): -1.209 ----- 1.707 -0.625 -0.456 -0.085 RESID 203 (K): 0.763 ----- 1.246 0.332 -1.842 -0.069 RESID 204 (A): -0.590 ----- 1.218 1.149 -1.827 -0.354 RESID 205 (L): -1.877 ----- 1.030 1.542 -1.017 0.079 RESID 206 (G): -2.483 ----- -3.199 -0.420 ----- -1.044 RESID 207 (P): ----- ----- 0.489 -0.897 -1.158 ----- RESID 208 (G): 3.119 ----- 0.556 0.712 ----- 0.569 RESID 209 (A): -0.180 ----- 0.394 -0.517 -0.576 -0.657 RESID 210 (T): -1.051 ----- -0.170 -1.647 0.745 0.498 RESID 211 (L): -0.874 ----- 0.130 -1.014 -1.282 0.063 RESID 212 (E): -1.408 ----- 0.672 0.041 -1.121 -0.277 RESID 213 (E): 1.435 ----- 1.079 -0.318 -0.605 0.121 RESID 214 (M): 0.819 ----- -0.887 -0.135 -0.422 0.025 RESID 215 (M): -2.316 ----- 1.490 0.540 -0.279 0.276 RESID 216 (T): 2.026 ----- -0.202 -0.158 -0.639 0.250 RESID 217 (A): -1.045 ----- 1.323 0.025 -0.594 -0.193 RESID 218 (C): -4.800 ----- 1.485 1.879 -0.829 -0.320 RESID 219 (Q): 1.085 ----- 0.226 0.920 -0.466 0.069 RESID 220 (G): -2.959 ----- 0.649 -0.561 ----- -0.171 DATA CS_STAT_INFO N RMS: 2.494 ppm Count: 196 Average Difference: -0.052 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 206 Average Difference: -0.035 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 214 Average Difference: 0.287 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 196 Average Difference: 0.914 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 196 Average Difference: 0.015 +/- 0.455 ppm ############################################################################ For conformer 68: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.790 5.001 RESID 2 (I): C 175.063 175.063 174.503 0.560 RESID 2 (I): CA 60.065 60.065 59.877 0.188 RESID 2 (I): CB 36.867 36.867 41.151 -4.284 RESID 2 (I): H 8.831 8.831 8.073 0.758 RESID 3 (V): N 123.354 123.354 124.395 -1.041 RESID 3 (V): C 173.617 173.617 173.535 0.082 RESID 3 (V): CA 58.823 58.823 60.098 -1.275 RESID 3 (V): CB 34.329 34.329 37.038 -2.709 RESID 3 (V): H 8.860 8.860 9.012 -0.152 RESID 4 (Q): N 122.481 122.481 123.766 -1.285 RESID 4 (Q): C 176.888 176.888 175.620 1.268 RESID 4 (Q): CA 54.550 54.550 54.658 -0.108 RESID 4 (Q): CB 29.830 29.830 30.565 -0.735 RESID 4 (Q): H 8.296 8.296 8.535 -0.239 RESID 5 (N): N 124.947 124.947 123.186 1.761 RESID 5 (N): C 177.119 177.119 177.396 -0.277 RESID 5 (N): CA 50.735 50.735 53.595 -2.860 RESID 5 (N): CB 38.044 38.044 39.487 -1.443 RESID 5 (N): H 8.826 8.826 8.764 0.062 RESID 6 (L): N 119.183 119.183 123.750 -4.567 RESID 6 (L): C 178.117 178.117 177.414 0.703 RESID 6 (L): CA 56.988 56.988 57.196 -0.207 RESID 6 (L): CB 40.486 40.486 42.157 -1.671 RESID 6 (L): H 8.105 8.105 8.662 -0.557 RESID 7 (Q): N 116.388 116.388 117.749 -1.361 RESID 7 (Q): C 176.227 176.227 176.017 0.210 RESID 7 (Q): CA 55.791 55.791 55.587 0.204 RESID 7 (Q): CB 27.704 27.704 28.976 -1.272 RESID 7 (Q): H 7.501 7.501 8.410 -0.909 RESID 8 (G): N 108.183 108.183 106.156 2.027 RESID 8 (G): C 174.173 174.173 173.878 0.295 RESID 8 (G): CA 45.064 45.064 45.125 -0.061 RESID 8 (G): H 8.026 8.026 7.557 0.469 RESID 9 (Q): N 120.487 120.487 119.145 1.342 RESID 9 (Q): C 175.131 175.131 175.513 -0.382 RESID 9 (Q): CA 53.886 53.886 55.117 -1.231 RESID 9 (Q): CB 28.735 28.735 29.220 -0.485 RESID 9 (Q): H 7.851 7.851 7.998 -0.147 RESID 10 (M): N 121.210 121.210 122.601 -1.391 RESID 10 (M): C 175.932 175.932 176.622 -0.690 RESID 10 (M): CA 53.785 53.785 53.825 -0.041 RESID 10 (M): CB 30.347 30.347 30.949 -0.602 RESID 10 (M): H 8.400 8.400 8.595 -0.195 RESID 11 (V): N 120.416 120.416 120.330 0.086 RESID 11 (V): C 174.205 174.205 174.248 -0.043 RESID 11 (V): CA 59.235 59.235 59.052 0.183 RESID 11 (V): CB 34.596 34.596 35.067 -0.471 RESID 11 (V): H 9.040 9.040 8.911 0.129 RESID 12 (H): N 121.909 121.909 119.492 2.417 RESID 12 (H): CA 56.870 56.870 54.109 2.761 RESID 12 (H): CB 31.668 31.668 30.339 1.329 RESID 12 (H): H 8.642 8.642 7.565 1.077 RESID 13 (Q): N 126.082 126.082 123.959 2.123 RESID 13 (Q): C 173.720 173.720 174.640 -0.920 RESID 13 (Q): CA 53.626 53.626 54.272 -0.646 RESID 13 (Q): CB 31.475 31.475 30.432 1.043 RESID 13 (Q): H 7.896 7.896 8.199 -0.303 RESID 14 (A): N 125.781 125.781 127.507 -1.726 RESID 14 (A): C 178.131 178.131 177.964 0.167 RESID 14 (A): CA 51.739 51.739 52.302 -0.563 RESID 14 (A): CB 18.009 18.009 19.556 -1.547 RESID 14 (A): H 8.247 8.247 8.352 -0.105 RESID 15 (I): N 121.877 121.877 121.571 0.306 RESID 15 (I): C 174.650 174.650 176.737 -2.087 RESID 15 (I): CA 61.603 61.603 61.588 0.015 RESID 15 (I): CB 37.613 37.613 37.950 -0.337 RESID 15 (I): H 8.202 8.202 8.416 -0.214 RESID 16 (S): N 123.697 123.697 121.827 1.870 RESID 16 (S): C 174.298 174.298 174.536 -0.238 RESID 16 (S): CA 55.836 55.836 56.657 -0.821 RESID 16 (S): CB 63.057 63.057 64.245 -1.188 RESID 16 (S): H 8.384 8.384 8.427 -0.043 RESID 17 (P): C 178.827 178.827 178.111 0.716 RESID 17 (P): CA 64.869 64.869 65.201 -0.332 RESID 17 (P): CB 31.142 31.142 31.773 -0.631 RESID 18 (R): N 116.504 116.504 117.290 -0.786 RESID 18 (R): C 179.351 179.351 177.967 1.384 RESID 18 (R): CA 58.833 58.833 59.851 -1.018 RESID 18 (R): CB 28.926 28.926 30.107 -1.181 RESID 18 (R): H 7.897 7.897 7.679 0.218 RESID 19 (T): N 119.908 119.908 117.764 2.144 RESID 19 (T): C 175.817 175.817 176.746 -0.929 RESID 19 (T): CA 65.762 65.762 66.701 -0.938 RESID 19 (T): CB 67.762 67.762 68.408 -0.646 RESID 19 (T): H 7.618 7.618 7.351 0.267 RESID 20 (L): N 121.346 121.346 121.815 -0.469 RESID 20 (L): C 178.591 178.591 178.935 -0.344 RESID 20 (L): CA 57.830 57.830 58.259 -0.429 RESID 20 (L): CB 40.426 40.426 41.475 -1.049 RESID 20 (L): H 7.956 7.956 8.580 -0.624 RESID 21 (N): N 116.331 116.331 117.454 -1.123 RESID 21 (N): C 177.526 177.526 177.445 0.081 RESID 21 (N): CA 55.679 55.679 56.009 -0.330 RESID 21 (N): CB 37.657 37.657 38.223 -0.566 RESID 21 (N): H 8.517 8.517 8.301 0.216 RESID 22 (A): N 122.526 122.526 123.355 -0.829 RESID 22 (A): CA 54.428 54.428 55.189 -0.761 RESID 22 (A): CB 17.409 17.409 18.150 -0.741 RESID 22 (A): H 7.702 7.702 7.959 -0.257 RESID 23 (W): C 175.906 175.906 178.113 -2.207 RESID 23 (W): CA 58.122 58.122 60.167 -2.045 RESID 23 (W): CB 29.341 29.341 29.871 -0.530 RESID 24 (V): N 118.480 118.480 119.565 -1.085 RESID 24 (V): C 178.306 178.306 177.521 0.785 RESID 24 (V): CA 66.097 66.097 65.724 0.373 RESID 24 (V): CB 30.675 30.675 31.517 -0.842 RESID 24 (V): H 8.221 8.221 8.193 0.028 RESID 25 (K): N 118.035 118.035 120.967 -2.932 RESID 25 (K): C 178.704 178.704 178.582 0.122 RESID 25 (K): CA 58.386 58.386 59.757 -1.371 RESID 25 (K): CB 30.792 30.792 32.319 -1.527 RESID 25 (K): H 7.698 7.698 7.517 0.181 RESID 26 (V): C 177.469 177.469 178.008 -0.539 RESID 26 (V): CA 65.601 65.601 66.669 -1.069 RESID 27 (V): N 120.533 120.533 118.760 1.773 RESID 27 (V): C 179.017 179.017 177.791 1.226 RESID 27 (V): CA 65.302 65.302 66.023 -0.721 RESID 27 (V): CB 29.846 29.846 30.659 -0.813 RESID 27 (V): H 7.246 7.246 7.381 -0.135 RESID 28 (E): N 119.999 119.999 118.987 1.012 RESID 28 (E): C 178.548 178.548 179.272 -0.724 RESID 28 (E): CA 58.829 58.829 59.506 -0.677 RESID 28 (E): CB 28.996 28.996 29.500 -0.504 RESID 28 (E): H 8.163 8.163 7.520 0.643 RESID 29 (E): N 116.358 116.358 119.023 -2.665 RESID 29 (E): C 178.425 178.425 178.921 -0.496 RESID 29 (E): CA 58.042 58.042 57.907 0.134 RESID 29 (E): CB 29.953 29.953 30.284 -0.331 RESID 29 (E): H 8.002 8.002 8.043 -0.041 RESID 30 (K): N 115.943 115.943 120.269 -4.326 RESID 30 (K): C 176.723 176.723 175.718 1.005 RESID 30 (K): CA 54.979 54.979 53.984 0.995 RESID 30 (K): CB 31.428 31.428 29.988 1.440 RESID 30 (K): H 8.310 8.310 8.356 -0.046 RESID 31 (A): N 123.665 123.665 123.428 0.237 RESID 31 (A): C 174.015 174.015 176.812 -2.797 RESID 31 (A): CA 52.642 52.642 54.537 -1.895 RESID 31 (A): CB 16.588 16.588 18.552 -1.964 RESID 31 (A): H 7.781 7.781 7.330 0.451 RESID 32 (F): N 113.862 113.862 117.375 -3.513 RESID 32 (F): C 174.661 174.661 174.557 0.104 RESID 32 (F): CA 57.609 57.609 56.067 1.542 RESID 32 (F): CB 36.578 36.578 38.192 -1.614 RESID 32 (F): H 7.179 7.179 8.228 -1.049 RESID 33 (S): N 114.864 114.864 118.977 -4.113 RESID 33 (S): C 173.330 173.330 174.215 -0.885 RESID 33 (S): CA 56.575 56.575 58.082 -1.507 RESID 33 (S): CB 62.710 62.710 63.245 -0.535 RESID 33 (S): H 7.105 7.105 7.643 -0.538 RESID 34 (P): C 178.587 178.587 178.506 0.081 RESID 34 (P): CA 65.758 65.758 65.323 0.435 RESID 34 (P): CB 30.853 30.853 31.824 -0.971 RESID 35 (E): N 116.240 116.240 117.526 -1.286 RESID 35 (E): C 177.344 177.344 178.726 -1.382 RESID 35 (E): CA 58.325 58.325 58.982 -0.657 RESID 35 (E): CB 28.896 28.896 29.108 -0.212 RESID 35 (E): H 8.506 8.506 8.855 -0.349 RESID 36 (V): N 117.206 117.206 119.803 -2.597 RESID 36 (V): C 176.812 176.812 177.631 -0.819 RESID 36 (V): CA 64.643 64.643 66.201 -1.558 RESID 36 (V): CB 30.708 30.708 31.768 -1.060 RESID 36 (V): H 8.179 8.179 7.970 0.209 RESID 37 (I): N 119.576 119.576 120.455 -0.879 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.121 0.173 RESID 37 (I): CB 34.031 34.031 35.549 -1.518 RESID 37 (I): H 7.438 7.438 7.540 -0.102 RESID 38 (P): C 180.208 180.208 179.067 1.141 RESID 38 (P): CA 64.991 64.991 65.959 -0.968 RESID 38 (P): CB 29.647 29.647 31.593 -1.946 RESID 39 (M): N 116.413 116.413 116.611 -0.198 RESID 39 (M): C 177.328 177.328 178.339 -1.011 RESID 39 (M): CA 57.774 57.774 57.471 0.303 RESID 39 (M): CB 31.107 31.107 31.668 -0.561 RESID 39 (M): H 7.024 7.024 7.540 -0.516 RESID 40 (F): N 120.989 120.989 121.165 -0.176 RESID 40 (F): C 178.739 178.739 177.228 1.511 RESID 40 (F): CA 61.458 61.458 61.928 -0.470 RESID 40 (F): CB 37.571 37.571 38.894 -1.323 RESID 40 (F): H 8.736 8.736 8.986 -0.250 RESID 41 (S): N 114.834 114.834 116.185 -1.351 RESID 41 (S): C 175.784 175.784 176.563 -0.779 RESID 41 (S): CA 61.979 61.979 61.417 0.562 RESID 41 (S): H 8.329 8.329 8.128 0.201 RESID 42 (A): N 122.458 122.458 125.288 -2.830 RESID 42 (A): C 180.324 180.324 180.275 0.049 RESID 42 (A): CA 54.372 54.372 54.669 -0.297 RESID 42 (A): CB 17.418 17.418 18.569 -1.151 RESID 42 (A): H 7.710 7.710 7.575 0.135 RESID 44 (S): N 109.668 109.668 110.680 -1.012 RESID 44 (S): C 174.789 174.789 174.182 0.607 RESID 44 (S): CA 57.032 57.032 57.239 -0.207 RESID 44 (S): CB 62.801 62.801 62.593 0.208 RESID 44 (S): H 7.079 7.079 7.580 -0.501 RESID 45 (E): N 125.622 125.622 122.974 2.648 RESID 45 (E): C 178.227 178.227 177.386 0.841 RESID 45 (E): CA 57.752 57.752 57.360 0.392 RESID 45 (E): CB 28.288 28.288 29.079 -0.791 RESID 45 (E): H 7.015 7.015 7.249 -0.234 RESID 46 (G): N 115.828 115.828 110.880 4.948 RESID 46 (G): C 174.318 174.318 173.922 0.396 RESID 46 (G): CA 45.438 45.438 45.205 0.233 RESID 46 (G): H 9.212 9.212 8.607 0.605 RESID 47 (A): N 120.284 120.284 124.571 -4.287 RESID 47 (A): C 178.457 178.457 177.255 1.202 RESID 47 (A): CA 52.699 52.699 51.977 0.722 RESID 47 (A): CB 19.291 19.291 19.333 -0.042 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.534 -6.085 RESID 48 (T): C 174.625 174.625 174.597 0.028 RESID 48 (T): CA 59.499 59.499 59.442 0.057 RESID 48 (T): CB 68.913 68.913 68.731 0.183 RESID 48 (T): H 8.718 8.718 7.970 0.748 RESID 49 (P): C 176.943 176.943 178.586 -1.643 RESID 49 (P): CA 66.751 66.751 66.174 0.577 RESID 49 (P): CB 29.736 29.736 31.645 -1.909 RESID 50 (Q): N 116.424 116.424 117.276 -0.852 RESID 50 (Q): C 178.919 178.919 177.814 1.105 RESID 50 (Q): CA 59.693 59.693 59.175 0.518 RESID 50 (Q): CB 28.084 28.084 28.348 -0.264 RESID 50 (Q): H 8.342 8.342 8.199 0.143 RESID 51 (D): N 120.826 120.826 120.332 0.494 RESID 51 (D): C 178.224 178.224 179.004 -0.780 RESID 51 (D): CA 57.228 57.228 57.202 0.026 RESID 51 (D): CB 40.617 40.617 40.490 0.126 RESID 51 (D): H 7.919 7.919 7.602 0.317 RESID 52 (L): N 120.317 120.317 119.855 0.462 RESID 52 (L): C 178.982 178.982 179.039 -0.057 RESID 52 (L): CA 57.690 57.690 58.081 -0.391 RESID 52 (L): CB 39.442 39.442 41.740 -2.298 RESID 52 (L): H 8.039 8.039 8.316 -0.277 RESID 53 (N): N 118.163 118.163 117.238 0.925 RESID 53 (N): C 178.149 178.149 177.550 0.599 RESID 53 (N): CA 56.040 56.040 56.126 -0.086 RESID 53 (N): CB 36.716 36.716 38.334 -1.618 RESID 53 (N): H 8.595 8.595 8.372 0.223 RESID 54 (T): N 120.183 120.183 118.118 2.065 RESID 54 (T): C 177.093 177.093 176.769 0.324 RESID 54 (T): CA 66.747 66.747 66.789 -0.042 RESID 54 (T): CB 67.605 67.605 68.571 -0.966 RESID 54 (T): H 8.362 8.362 8.002 0.360 RESID 55 (M): N 120.374 120.374 120.444 -0.070 RESID 55 (M): C 179.477 179.477 178.728 0.749 RESID 55 (M): CA 59.922 59.922 58.551 1.371 RESID 55 (M): CB 32.091 32.091 32.116 -0.025 RESID 55 (M): H 7.905 7.905 7.950 -0.045 RESID 56 (L): N 121.034 121.034 120.509 0.525 RESID 56 (L): C 178.977 178.977 179.462 -0.485 RESID 56 (L): CA 57.690 57.690 58.303 -0.613 RESID 56 (L): CB 40.223 40.223 41.511 -1.288 RESID 56 (L): H 8.525 8.525 8.002 0.523 RESID 57 (N): N 116.447 116.447 118.562 -2.115 RESID 57 (N): C 177.102 177.102 178.170 -1.068 RESID 57 (N): CA 54.773 54.773 56.009 -1.236 RESID 57 (N): CB 37.490 37.490 37.978 -0.488 RESID 57 (N): H 8.375 8.375 8.673 -0.298 RESID 58 (T): N 111.724 111.724 115.517 -3.793 RESID 58 (T): C 174.958 174.958 175.714 -0.756 RESID 58 (T): CA 63.653 63.653 65.557 -1.904 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.747 -0.264 RESID 59 (V): N 120.153 120.153 114.515 5.638 RESID 59 (V): C 175.994 175.994 176.766 -0.772 RESID 59 (V): CA 62.564 62.564 60.290 2.274 RESID 59 (V): CB 30.523 30.523 31.633 -1.110 RESID 59 (V): H 7.307 7.307 7.436 -0.129 RESID 60 (G): N 113.309 113.309 110.596 2.713 RESID 60 (G): C 174.472 174.472 175.284 -0.812 RESID 60 (G): CA 44.892 44.892 47.197 -2.305 RESID 60 (G): H 8.197 8.197 7.478 0.719 RESID 61 (G): N 108.981 108.981 108.344 0.637 RESID 61 (G): C 173.931 173.931 175.351 -1.420 RESID 61 (G): CA 44.938 44.938 45.778 -0.840 RESID 61 (G): H 8.205 8.205 8.267 -0.062 RESID 62 (H): N 119.423 119.423 123.058 -3.635 RESID 62 (H): CA 55.375 55.375 54.930 0.445 RESID 62 (H): CB 28.338 28.338 28.358 -0.020 RESID 62 (H): H 8.249 8.249 7.613 0.636 RESID 63 (Q): N 120.112 120.112 124.832 -4.720 RESID 63 (Q): C 178.619 178.619 176.818 1.801 RESID 63 (Q): CA 60.016 60.016 59.429 0.587 RESID 63 (Q): CB 27.470 27.470 28.416 -0.946 RESID 63 (Q): H 8.312 8.312 8.091 0.221 RESID 64 (A): N 122.070 122.070 122.873 -0.803 RESID 64 (A): C 180.645 180.645 178.717 1.928 RESID 64 (A): CA 54.363 54.363 54.814 -0.451 RESID 64 (A): CB 16.830 16.830 17.811 -0.981 RESID 64 (A): H 8.646 8.646 8.633 0.013 RESID 65 (A): N 122.101 122.101 121.116 0.985 RESID 65 (A): C 179.165 179.165 179.184 -0.019 RESID 65 (A): CA 54.323 54.323 54.642 -0.319 RESID 65 (A): CB 17.403 17.403 18.234 -0.831 RESID 65 (A): H 7.938 7.938 7.812 0.126 RESID 66 (M): N 115.922 115.922 118.477 -2.555 RESID 66 (M): C 179.437 179.437 178.322 1.115 RESID 66 (M): CA 56.210 56.210 58.347 -2.137 RESID 66 (M): CB 29.680 29.680 32.020 -2.340 RESID 66 (M): H 8.328 8.328 8.492 -0.164 RESID 67 (Q): N 120.598 120.598 118.444 2.154 RESID 67 (Q): C 178.374 178.374 178.663 -0.289 RESID 67 (Q): CA 58.420 58.420 58.823 -0.403 RESID 67 (Q): CB 26.882 26.882 28.310 -1.428 RESID 67 (Q): H 8.174 8.174 8.223 -0.049 RESID 68 (M): N 119.693 119.693 118.994 0.699 RESID 68 (M): C 179.669 179.669 178.996 0.673 RESID 68 (M): CA 58.406 58.406 59.488 -1.082 RESID 68 (M): CB 31.717 31.717 32.573 -0.856 RESID 68 (M): H 7.557 7.557 7.721 -0.164 RESID 69 (L): N 123.248 123.248 119.862 3.386 RESID 69 (L): C 178.454 178.454 178.802 -0.348 RESID 69 (L): CA 58.521 58.521 57.977 0.544 RESID 69 (L): CB 40.712 40.712 41.250 -0.538 RESID 69 (L): H 8.287 8.287 8.401 -0.114 RESID 70 (K): N 119.528 119.528 120.311 -0.783 RESID 70 (K): C 178.891 178.891 178.605 0.286 RESID 70 (K): CA 59.369 59.369 60.092 -0.723 RESID 70 (K): CB 30.800 30.800 32.295 -1.495 RESID 70 (K): H 8.306 8.306 8.351 -0.045 RESID 71 (E): N 119.059 119.059 118.125 0.934 RESID 71 (E): C 179.464 179.464 179.253 0.211 RESID 71 (E): CA 59.103 59.103 59.387 -0.284 RESID 71 (E): CB 28.395 28.395 29.584 -1.189 RESID 71 (E): H 8.163 8.163 7.963 0.200 RESID 72 (T): N 117.976 117.976 117.346 0.630 RESID 72 (T): C 175.916 175.916 176.338 -0.422 RESID 72 (T): CA 66.907 66.907 67.307 -0.400 RESID 72 (T): CB 68.163 68.163 68.785 -0.622 RESID 72 (T): H 7.794 7.794 7.702 0.092 RESID 73 (I): N 122.293 122.293 122.195 0.098 RESID 73 (I): C 176.844 176.844 177.707 -0.863 RESID 73 (I): CA 65.347 65.347 65.716 -0.369 RESID 73 (I): CB 37.020 37.020 37.865 -0.845 RESID 73 (I): H 8.260 8.260 8.586 -0.326 RESID 74 (N): N 116.956 116.956 117.732 -0.776 RESID 74 (N): C 178.642 178.642 177.727 0.915 RESID 74 (N): CA 55.588 55.588 56.108 -0.520 RESID 74 (N): CB 37.023 37.023 37.789 -0.766 RESID 74 (N): H 8.165 8.165 8.607 -0.442 RESID 75 (E): N 122.128 122.128 120.814 1.314 RESID 75 (E): C 179.549 179.549 178.798 0.751 RESID 75 (E): CA 58.896 58.896 59.189 -0.293 RESID 75 (E): CB 28.408 28.408 29.424 -1.016 RESID 75 (E): H 7.915 7.915 7.913 0.002 RESID 76 (E): N 120.857 120.857 119.228 1.629 RESID 76 (E): C 179.419 179.419 178.575 0.844 RESID 76 (E): CA 57.647 57.647 58.373 -0.726 RESID 76 (E): CB 26.078 26.078 28.401 -2.324 RESID 76 (E): H 8.090 8.090 8.126 -0.036 RESID 77 (A): N 124.318 124.318 121.456 2.862 RESID 77 (A): C 178.886 178.886 179.180 -0.294 RESID 77 (A): CA 54.437 54.437 54.979 -0.542 RESID 77 (A): CB 16.640 16.640 18.101 -1.461 RESID 77 (A): H 8.246 8.246 7.970 0.277 RESID 78 (A): N 119.667 119.667 120.731 -1.064 RESID 78 (A): C 181.374 181.374 179.295 2.079 RESID 78 (A): CA 54.261 54.261 54.765 -0.504 RESID 78 (A): CB 16.777 16.777 18.266 -1.489 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.729 1.743 RESID 79 (E): C 178.435 178.435 178.292 0.143 RESID 79 (E): CA 58.099 58.099 58.824 -0.725 RESID 79 (E): CB 28.086 28.086 29.784 -1.698 RESID 79 (E): H 7.696 7.696 7.599 0.097 RESID 80 (W): N 121.572 121.572 122.356 -0.784 RESID 80 (W): C 179.617 179.617 178.020 1.597 RESID 80 (W): CA 61.361 61.361 60.948 0.413 RESID 80 (W): CB 28.839 28.839 29.677 -0.838 RESID 80 (W): H 8.413 8.413 8.761 -0.348 RESID 81 (D): N 120.002 120.002 118.420 1.582 RESID 81 (D): C 178.558 178.558 178.514 0.044 RESID 81 (D): CA 57.136 57.136 57.272 -0.136 RESID 81 (D): CB 38.951 38.951 39.928 -0.977 RESID 81 (D): H 8.161 8.161 8.142 0.019 RESID 82 (R): N 121.010 121.010 119.475 1.535 RESID 82 (R): C 178.218 178.218 178.295 -0.077 RESID 82 (R): CA 58.773 58.773 58.670 0.102 RESID 82 (R): CB 29.605 29.605 30.266 -0.661 RESID 82 (R): H 7.766 7.766 7.329 0.437 RESID 83 (L): N 117.107 117.107 118.317 -1.210 RESID 83 (L): C 176.303 176.303 177.121 -0.818 RESID 83 (L): CA 54.728 54.728 56.569 -1.841 RESID 83 (L): CB 41.570 41.570 42.451 -0.881 RESID 83 (L): H 7.525 7.525 7.744 -0.219 RESID 84 (H): N 117.358 117.358 115.305 2.053 RESID 84 (H): CA 52.667 52.667 52.469 0.198 RESID 84 (H): CB 26.492 26.492 29.805 -3.313 RESID 84 (H): H 7.603 7.603 7.854 -0.251 RESID 85 (P): C 177.121 177.121 176.864 0.257 RESID 85 (P): CA 62.693 62.693 62.707 -0.014 RESID 85 (P): CB 30.970 30.970 32.344 -1.374 RESID 86 (V): N 121.059 121.059 121.765 -0.706 RESID 86 (V): C 176.303 176.303 176.319 -0.016 RESID 86 (V): CA 61.702 61.702 63.488 -1.786 RESID 86 (V): CB 31.957 31.957 32.345 -0.388 RESID 86 (V): H 8.126 8.126 8.289 -0.163 RESID 87 (H): N 125.415 125.415 124.152 1.263 RESID 87 (H): CA 55.425 55.425 55.285 0.140 RESID 87 (H): CB 29.192 29.192 31.331 -2.139 RESID 87 (H): H 8.746 8.746 8.643 0.103 RESID 88 (A): N 127.648 127.648 129.434 -1.786 RESID 88 (A): C 177.480 177.480 178.068 -0.588 RESID 88 (A): CA 51.855 51.855 52.054 -0.199 RESID 88 (A): CB 18.400 18.400 18.866 -0.466 RESID 88 (A): H 8.377 8.377 8.576 -0.199 RESID 89 (G): N 109.302 109.302 109.008 0.294 RESID 89 (G): C 171.236 171.236 172.493 -1.257 RESID 89 (G): CA 43.948 43.948 43.967 -0.019 RESID 89 (G): H 7.929 7.929 7.004 0.925 RESID 90 (P): C 176.953 176.953 176.100 0.853 RESID 90 (P): CA 62.511 62.511 62.576 -0.065 RESID 90 (P): CB 31.228 31.228 32.428 -1.200 RESID 91 (I): N 122.181 122.181 121.095 1.086 RESID 91 (I): C 175.776 175.776 176.488 -0.712 RESID 91 (I): CA 59.711 59.711 58.857 0.854 RESID 91 (I): CB 37.679 37.679 37.539 0.140 RESID 91 (I): H 8.239 8.239 8.155 0.084 RESID 92 (A): N 130.746 130.746 130.623 0.123 RESID 92 (A): C 175.049 175.049 176.847 -1.798 RESID 92 (A): CA 50.054 50.054 51.103 -1.049 RESID 92 (A): CB 17.059 17.059 18.555 -1.496 RESID 92 (A): H 8.260 8.260 8.845 -0.585 RESID 93 (P): C 178.165 178.165 177.239 0.926 RESID 93 (P): CA 63.580 63.580 64.598 -1.018 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.353 7.922 RESID 94 (G): C 174.269 174.269 173.664 0.605 RESID 94 (G): CA 44.895 44.895 44.882 0.013 RESID 94 (G): H 8.610 8.610 8.216 0.394 RESID 95 (Q): N 120.052 120.052 118.878 1.174 RESID 95 (Q): C 175.195 175.195 174.811 0.384 RESID 95 (Q): CA 54.175 54.175 54.736 -0.561 RESID 95 (Q): CB 28.925 28.925 31.644 -2.719 RESID 95 (Q): H 7.785 7.785 7.849 -0.064 RESID 96 (M): N 121.572 121.572 120.512 1.060 RESID 96 (M): C 176.072 176.072 175.224 0.848 RESID 96 (M): CA 54.297 54.297 54.603 -0.306 RESID 96 (M): CB 33.491 33.491 34.667 -1.176 RESID 96 (M): H 8.414 8.414 8.370 0.044 RESID 97 (R): N 123.907 123.907 126.949 -3.042 RESID 97 (R): C 174.875 174.875 175.681 -0.806 RESID 97 (R): CA 54.851 54.851 56.406 -1.555 RESID 97 (R): CB 29.102 29.102 31.052 -1.950 RESID 97 (R): H 8.664 8.664 8.588 0.076 RESID 98 (E): N 123.482 123.482 125.583 -2.101 RESID 98 (E): C 174.698 174.698 175.251 -0.553 RESID 98 (E): CA 53.830 53.830 55.209 -1.379 RESID 98 (E): CB 28.870 28.870 29.785 -0.915 RESID 98 (E): H 8.642 8.642 8.716 -0.074 RESID 99 (P): C 177.311 177.311 176.493 0.818 RESID 99 (P): CA 62.255 62.255 62.159 0.096 RESID 100 (R): N 122.208 122.208 121.107 1.101 RESID 100 (R): C 178.541 178.541 178.491 0.050 RESID 100 (R): CA 52.801 52.801 55.744 -2.943 RESID 100 (R): CB 29.642 29.642 32.470 -2.828 RESID 100 (R): H 9.697 9.697 8.538 1.159 RESID 101 (G): N 117.170 117.170 108.424 8.746 RESID 101 (G): C 176.082 176.082 176.095 -0.013 RESID 101 (G): CA 48.020 48.020 47.615 0.404 RESID 101 (G): H 11.573 11.573 9.230 2.343 RESID 102 (S): N 115.094 115.094 115.910 -0.816 RESID 102 (S): C 176.937 176.937 176.216 0.721 RESID 102 (S): CA 60.434 60.434 61.911 -1.477 RESID 102 (S): CB 61.273 61.273 62.680 -1.407 RESID 102 (S): H 9.196 9.196 8.627 0.569 RESID 103 (D): N 123.328 123.328 123.178 0.150 RESID 103 (D): C 179.792 179.792 177.847 1.945 RESID 103 (D): CA 56.436 56.436 57.117 -0.681 RESID 103 (D): CB 40.620 40.620 40.428 0.192 RESID 103 (D): H 7.310 7.310 7.448 -0.138 RESID 104 (I): N 126.102 126.102 119.030 7.072 RESID 104 (I): C 172.720 172.720 176.523 -3.803 RESID 104 (I): CA 65.307 65.307 64.014 1.293 RESID 104 (I): CB 35.733 35.733 37.449 -1.716 RESID 104 (I): H 7.372 7.372 7.459 -0.087 RESID 105 (A): N 112.554 112.554 118.261 -5.707 RESID 105 (A): C 177.247 177.247 177.573 -0.326 RESID 105 (A): CA 50.100 50.100 51.640 -1.540 RESID 105 (A): CB 17.583 17.583 19.136 -1.553 RESID 105 (A): H 6.904 6.904 7.558 -0.654 RESID 106 (G): N 102.538 102.538 106.866 -4.328 RESID 106 (G): C 173.806 173.806 175.570 -1.764 RESID 106 (G): CA 44.927 44.927 45.748 -0.821 RESID 106 (G): H 6.898 6.898 7.263 -0.365 RESID 107 (T): N 113.544 113.544 115.394 -1.850 RESID 107 (T): C 177.016 177.016 175.582 1.434 RESID 107 (T): CA 63.516 63.516 64.878 -1.362 RESID 107 (T): CB 68.163 68.163 69.039 -0.876 RESID 107 (T): H 8.163 8.163 7.998 0.165 RESID 108 (T): N 106.573 106.573 115.556 -8.983 RESID 108 (T): C 173.268 173.268 173.075 0.193 RESID 108 (T): CA 60.605 60.605 62.416 -1.811 RESID 108 (T): CB 68.841 68.841 69.587 -0.746 RESID 108 (T): H 7.075 7.075 7.547 -0.472 RESID 109 (S): N 112.536 112.536 115.721 -3.185 RESID 109 (S): C 174.094 174.094 173.108 0.986 RESID 109 (S): CA 53.701 53.701 56.625 -2.924 RESID 109 (S): CB 65.895 65.895 65.102 0.793 RESID 109 (S): H 7.060 7.060 7.780 -0.720 RESID 110 (T): N 113.004 113.004 113.866 -0.862 RESID 110 (T): C 175.876 175.876 175.602 0.274 RESID 110 (T): CA 59.162 59.162 60.064 -0.902 RESID 110 (T): CB 70.769 70.769 70.996 -0.227 RESID 110 (T): H 8.787 8.787 8.151 0.636 RESID 111 (L): N 122.967 122.967 123.836 -0.869 RESID 111 (L): C 178.174 178.174 178.684 -0.510 RESID 111 (L): CA 56.860 56.860 58.347 -1.487 RESID 111 (L): CB 39.984 39.984 41.374 -1.390 RESID 111 (L): H 8.741 8.741 8.800 -0.059 RESID 112 (Q): N 116.024 116.024 116.589 -0.565 RESID 112 (Q): C 179.694 179.694 178.691 1.003 RESID 112 (Q): CA 59.104 59.104 59.162 -0.058 RESID 112 (Q): CB 26.831 26.831 27.687 -0.856 RESID 112 (Q): H 8.081 8.081 8.620 -0.539 RESID 113 (E): N 121.141 121.141 119.621 1.520 RESID 113 (E): C 177.759 177.759 179.093 -1.334 RESID 113 (E): CA 58.358 58.358 58.870 -0.512 RESID 113 (E): CB 28.283 28.283 28.936 -0.653 RESID 113 (E): H 7.593 7.593 7.631 -0.038 RESID 114 (Q): N 118.198 118.198 119.583 -1.385 RESID 114 (Q): C 178.242 178.242 178.776 -0.534 RESID 114 (Q): CA 59.583 59.583 59.380 0.203 RESID 114 (Q): CB 26.944 26.944 28.915 -1.971 RESID 114 (Q): H 7.933 7.933 8.210 -0.277 RESID 115 (I): N 118.448 118.448 120.119 -1.671 RESID 115 (I): C 179.560 179.560 178.185 1.375 RESID 115 (I): CA 65.155 65.155 64.885 0.270 RESID 115 (I): CB 37.279 37.279 37.761 -0.482 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.969 3.333 RESID 116 (G): C 176.050 176.050 175.631 0.419 RESID 116 (G): CA 46.771 46.771 46.845 -0.074 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.214 0.662 RESID 117 (W): C 178.942 178.942 178.617 0.325 RESID 117 (W): CA 61.621 61.621 58.291 3.329 RESID 117 (W): CB 26.857 26.857 29.701 -2.844 RESID 117 (W): H 8.199 8.199 7.736 0.463 RESID 118 (M): N 116.528 116.528 117.569 -1.041 RESID 118 (M): C 177.384 177.384 177.193 0.191 RESID 118 (M): CA 59.275 59.275 58.785 0.491 RESID 118 (M): CB 33.959 33.959 33.105 0.854 RESID 118 (M): H 8.442 8.442 8.292 0.150 RESID 119 (T): N 105.036 105.036 107.447 -2.411 RESID 119 (T): C 173.698 173.698 174.865 -1.167 RESID 119 (T): CA 60.667 60.667 61.449 -0.782 RESID 119 (T): CB 69.513 69.513 69.524 -0.011 RESID 119 (T): H 7.840 7.840 7.826 0.014 RESID 120 (H): N 123.828 123.828 123.101 0.727 RESID 120 (H): CA 56.865 56.865 57.056 -0.191 RESID 120 (H): CB 28.064 28.064 31.220 -3.156 RESID 120 (H): H 7.160 7.160 7.731 -0.571 RESID 121 (N): N 119.862 119.862 120.657 -0.795 RESID 121 (N): C 172.676 172.676 173.449 -0.773 RESID 121 (N): CA 48.832 48.832 51.263 -2.431 RESID 121 (N): CB 39.097 39.097 39.017 0.080 RESID 121 (N): H 7.310 7.310 7.336 -0.026 RESID 123 (P): C 177.534 177.534 175.978 1.556 RESID 123 (P): CA 63.741 63.741 63.442 0.299 RESID 123 (P): CB 31.775 31.775 32.232 -0.457 RESID 124 (I): N 122.925 122.925 122.060 0.865 RESID 124 (I): C 176.283 176.283 174.769 1.514 RESID 124 (I): CA 58.730 58.730 57.214 1.516 RESID 124 (I): CB 37.233 37.233 38.033 -0.800 RESID 124 (I): H 8.174 8.174 8.626 -0.452 RESID 125 (P): C 176.868 176.868 177.149 -0.281 RESID 125 (P): CA 62.385 62.385 62.135 0.250 RESID 125 (P): CB 27.782 27.782 29.915 -2.133 RESID 126 (V): N 116.272 116.272 118.337 -2.065 RESID 126 (V): C 176.584 176.584 177.106 -0.522 RESID 126 (V): CA 65.369 65.369 65.877 -0.508 RESID 126 (V): CB 29.835 29.835 30.548 -0.713 RESID 126 (V): H 8.968 8.968 8.092 0.876 RESID 127 (G): N 106.453 106.453 108.827 -2.374 RESID 127 (G): C 174.703 174.703 175.517 -0.814 RESID 127 (G): CA 46.759 46.759 47.244 -0.485 RESID 127 (G): H 7.649 7.649 8.432 -0.783 RESID 128 (E): N 121.659 121.659 122.035 -0.376 RESID 128 (E): C 179.564 179.564 178.791 0.773 RESID 128 (E): CA 57.803 57.803 58.981 -1.178 RESID 128 (E): CB 28.427 28.427 29.477 -1.050 RESID 128 (E): H 7.491 7.491 7.574 -0.083 RESID 129 (I): N 121.519 121.519 120.106 1.413 RESID 129 (I): C 176.160 176.160 177.302 -1.142 RESID 129 (I): CA 64.796 64.796 64.960 -0.164 RESID 129 (I): CB 37.048 37.048 37.572 -0.524 RESID 129 (I): H 7.994 7.994 7.930 0.064 RESID 130 (Y): N 117.160 117.160 119.439 -2.279 RESID 130 (Y): C 178.253 178.253 177.103 1.150 RESID 130 (Y): CA 55.169 55.169 59.843 -4.674 RESID 130 (Y): CB 35.832 35.832 37.792 -1.960 RESID 130 (Y): H 7.161 7.161 7.633 -0.472 RESID 131 (K): N 116.788 116.788 119.454 -2.666 RESID 131 (K): C 177.725 177.725 178.567 -0.842 RESID 131 (K): CA 59.987 59.987 59.738 0.249 RESID 131 (K): CB 31.065 31.065 32.183 -1.118 RESID 131 (K): H 7.892 7.892 7.811 0.081 RESID 132 (R): N 118.026 118.026 119.625 -1.599 RESID 132 (R): C 179.174 179.174 178.732 0.442 RESID 132 (R): CA 59.443 59.443 59.573 -0.130 RESID 132 (R): CB 28.352 28.352 29.963 -1.611 RESID 132 (R): H 7.443 7.443 7.783 -0.340 RESID 133 (W): N 122.221 122.221 118.579 3.642 RESID 133 (W): C 178.412 178.412 178.947 -0.535 RESID 133 (W): CA 57.964 57.964 58.817 -0.853 RESID 133 (W): CB 28.473 28.473 28.614 -0.141 RESID 133 (W): H 7.838 7.838 7.539 0.299 RESID 134 (I): N 119.651 119.651 120.019 -0.368 RESID 134 (I): C 178.206 178.206 178.274 -0.068 RESID 134 (I): CA 64.967 64.967 65.794 -0.827 RESID 134 (I): CB 36.899 36.899 37.474 -0.575 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.035 1.528 RESID 135 (I): C 178.458 178.458 178.090 0.368 RESID 135 (I): CA 65.746 65.746 65.381 0.365 RESID 135 (I): CB 36.587 36.587 37.694 -1.107 RESID 135 (I): H 8.721 8.721 8.132 0.589 RESID 136 (L): N 122.910 122.910 120.918 1.992 RESID 136 (L): C 180.667 180.667 178.840 1.827 RESID 136 (L): CA 58.362 58.362 58.043 0.319 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.222 -0.027 RESID 137 (G): N 108.300 108.300 106.767 1.533 RESID 137 (G): C 175.559 175.559 176.146 -0.587 RESID 137 (G): CA 47.114 47.114 47.163 -0.049 RESID 137 (G): H 8.104 8.104 8.000 0.104 RESID 138 (L): N 123.101 123.101 122.330 0.771 RESID 138 (L): C 178.850 178.850 178.595 0.255 RESID 138 (L): CA 57.568 57.568 57.828 -0.260 RESID 138 (L): CB 40.986 40.986 41.512 -0.526 RESID 138 (L): H 9.333 9.333 8.278 1.055 RESID 139 (N): N 117.852 117.852 117.571 0.281 RESID 139 (N): C 177.742 177.742 177.358 0.384 RESID 139 (N): CA 56.533 56.533 56.781 -0.248 RESID 139 (N): CB 38.540 38.540 38.521 0.019 RESID 139 (N): H 8.600 8.600 8.350 0.250 RESID 140 (K): N 119.693 119.693 120.576 -0.883 RESID 140 (K): C 178.941 178.941 179.068 -0.127 RESID 140 (K): CA 59.532 59.532 59.312 0.220 RESID 140 (K): CB 31.590 31.590 32.362 -0.772 RESID 140 (K): H 7.498 7.498 7.540 -0.042 RESID 141 (I): N 120.496 120.496 119.538 0.958 RESID 141 (I): C 178.242 178.242 178.251 -0.009 RESID 141 (I): CA 64.715 64.715 65.182 -0.467 RESID 141 (I): CB 37.361 37.361 38.205 -0.844 RESID 141 (I): H 7.830 7.830 7.919 -0.089 RESID 142 (V): N 118.907 118.907 118.818 0.089 RESID 142 (V): C 178.837 178.837 177.741 1.096 RESID 142 (V): CA 65.073 65.073 65.514 -0.441 RESID 142 (V): CB 30.815 30.815 31.454 -0.639 RESID 142 (V): H 8.405 8.405 8.182 0.223 RESID 143 (R): N 118.053 118.053 118.394 -0.341 RESID 143 (R): C 177.905 177.905 178.036 -0.131 RESID 143 (R): CA 57.985 57.985 57.968 0.017 RESID 143 (R): CB 29.022 29.022 29.647 -0.625 RESID 143 (R): H 7.497 7.497 7.964 -0.467 RESID 144 (M): N 117.938 117.938 116.581 1.357 RESID 144 (M): C 177.038 177.038 176.667 0.371 RESID 144 (M): CA 57.002 57.002 58.470 -1.468 RESID 144 (M): CB 31.937 31.937 33.724 -1.787 RESID 144 (M): H 7.794 7.794 7.646 0.148 RESID 145 (Y): N 117.996 117.996 112.524 5.472 RESID 145 (Y): C 175.823 175.823 174.654 1.169 RESID 145 (Y): CA 58.392 58.392 59.612 -1.220 RESID 145 (Y): CB 38.055 38.055 37.699 0.356 RESID 145 (Y): H 7.957 7.957 8.467 -0.510 RESID 146 (S): N 117.703 117.703 113.026 4.677 RESID 146 (S): CA 55.843 55.843 58.046 -2.203 RESID 146 (S): CB 62.819 62.819 63.335 -0.516 RESID 146 (S): H 7.816 7.816 8.241 -0.425 RESID 147 (P): C 177.307 177.307 175.580 1.727 RESID 147 (P): CA 62.982 62.982 63.076 -0.094 RESID 147 (P): CB 31.105 31.105 32.320 -1.215 RESID 148 (T): N 114.189 114.189 115.353 -1.164 RESID 148 (T): C 174.384 174.384 172.299 2.085 RESID 148 (T): CA 61.754 61.754 61.521 0.233 RESID 148 (T): CB 69.126 69.126 69.880 -0.754 RESID 148 (T): H 8.243 8.243 7.932 0.311 RESID 149 (S): N 118.039 118.039 117.188 0.851 RESID 149 (S): C 176.049 176.049 174.090 1.959 RESID 149 (S): CA 57.084 57.084 58.844 -1.760 RESID 149 (S): CB 63.773 63.773 63.488 0.285 RESID 149 (S): H 8.209 8.209 8.354 -0.145 RESID 150 (I): N 123.218 123.218 117.469 5.749 RESID 150 (I): C 175.838 175.838 177.011 -1.173 RESID 150 (I): CA 61.409 61.409 62.426 -1.017 RESID 150 (I): CB 37.304 37.304 36.634 0.670 RESID 150 (I): H 8.462 8.462 8.824 -0.362 RESID 151 (L): N 120.025 120.025 120.027 -0.002 RESID 151 (L): C 177.716 177.716 177.776 -0.060 RESID 151 (L): CA 56.064 56.064 56.740 -0.676 RESID 151 (L): CB 40.557 40.557 41.727 -1.170 RESID 151 (L): H 7.571 7.571 8.169 -0.598 RESID 152 (D): N 116.908 116.908 116.601 0.307 RESID 152 (D): C 175.895 175.895 175.468 0.427 RESID 152 (D): CA 53.746 53.746 53.434 0.311 RESID 152 (D): CB 41.286 41.286 39.915 1.371 RESID 152 (D): H 7.630 7.630 8.501 -0.871 RESID 153 (I): N 122.319 122.319 123.187 -0.868 RESID 153 (I): C 173.853 173.853 175.326 -1.473 RESID 153 (I): CA 59.638 59.638 60.985 -1.347 RESID 153 (I): CB 34.747 34.747 36.119 -1.372 RESID 153 (I): H 7.403 7.403 7.248 0.155 RESID 154 (R): N 124.387 124.387 126.552 -2.165 RESID 154 (R): C 175.827 175.827 175.171 0.656 RESID 154 (R): CA 53.765 53.765 54.059 -0.294 RESID 154 (R): CB 31.680 31.680 32.737 -1.057 RESID 154 (R): H 8.139 8.139 7.904 0.235 RESID 155 (Q): N 127.249 127.249 124.546 2.703 RESID 155 (Q): C 177.138 177.138 175.453 1.685 RESID 155 (Q): CA 55.402 55.402 55.763 -0.360 RESID 155 (Q): CB 26.369 26.369 29.188 -2.819 RESID 155 (Q): H 7.672 7.672 7.613 0.059 RESID 156 (G): N 116.938 116.938 112.769 4.169 RESID 156 (G): C 173.487 173.487 175.037 -1.550 RESID 156 (G): CA 44.636 44.636 43.045 1.591 RESID 156 (G): H 9.758 9.758 8.480 1.278 RESID 157 (P): C 177.032 177.032 177.225 -0.193 RESID 157 (P): CA 65.230 65.230 64.654 0.576 RESID 157 (P): CB 29.734 29.734 32.045 -2.311 RESID 158 (K): N 115.461 115.461 115.591 -0.130 RESID 158 (K): C 175.647 175.647 175.722 -0.075 RESID 158 (K): CA 53.583 53.583 55.098 -1.515 RESID 158 (K): CB 31.253 31.253 32.830 -1.577 RESID 158 (K): H 8.450 8.450 7.961 0.489 RESID 159 (E): N 126.095 126.095 121.939 4.156 RESID 159 (E): C 174.613 174.613 174.890 -0.277 RESID 159 (E): CA 53.043 53.043 53.581 -0.538 RESID 159 (E): CB 30.960 30.960 30.247 0.713 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 177.066 0.499 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.878 3.409 RESID 161 (F): C 176.802 176.802 176.923 -0.121 RESID 161 (F): CA 62.535 62.535 62.384 0.151 RESID 161 (F): CB 38.448 38.448 39.748 -1.300 RESID 161 (F): H 9.394 9.394 9.163 0.231 RESID 162 (R): N 116.012 116.012 117.324 -1.312 RESID 162 (R): C 177.306 177.306 177.180 0.126 RESID 162 (R): CA 59.309 59.309 59.132 0.177 RESID 162 (R): CB 28.973 28.973 29.001 -0.028 RESID 162 (R): H 8.971 8.971 8.481 0.490 RESID 163 (D): N 119.311 119.311 120.880 -1.569 RESID 163 (D): C 178.200 178.200 178.067 0.133 RESID 163 (D): CA 56.674 56.674 56.895 -0.221 RESID 163 (D): CB 39.404 39.404 40.644 -1.240 RESID 163 (D): H 6.904 6.904 7.763 -0.859 RESID 164 (Y): N 124.751 124.751 122.167 2.584 RESID 164 (Y): C 175.827 175.827 176.911 -1.084 RESID 164 (Y): CA 59.022 59.022 61.426 -2.404 RESID 164 (Y): CB 37.334 37.334 38.092 -0.758 RESID 164 (Y): H 7.530 7.530 7.597 -0.067 RESID 165 (V): N 120.451 120.451 119.026 1.425 RESID 165 (V): C 177.809 177.809 178.030 -0.221 RESID 165 (V): CA 65.890 65.890 66.931 -1.041 RESID 165 (V): CB 30.516 30.516 30.828 -0.312 RESID 165 (V): H 8.199 8.199 8.005 0.194 RESID 166 (D): N 117.911 117.911 119.354 -1.443 RESID 166 (D): C 178.810 178.810 178.826 -0.016 RESID 166 (D): CA 57.211 57.211 57.474 -0.263 RESID 166 (D): CB 40.419 40.419 40.239 0.180 RESID 166 (D): H 7.436 7.436 7.805 -0.369 RESID 167 (R): N 119.417 119.417 120.050 -0.633 RESID 167 (R): C 178.956 178.956 178.414 0.542 RESID 167 (R): CA 59.500 59.500 59.544 -0.044 RESID 167 (R): CB 29.748 29.748 30.243 -0.495 RESID 167 (R): H 7.846 7.846 7.931 -0.085 RESID 168 (F): N 124.802 124.802 120.358 4.444 RESID 168 (F): C 177.173 177.173 177.324 -0.151 RESID 168 (F): CA 61.738 61.738 61.867 -0.129 RESID 168 (F): CB 38.397 38.397 38.676 -0.279 RESID 168 (F): H 8.937 8.937 8.461 0.476 RESID 169 (Y): N 116.773 116.773 120.007 -3.234 RESID 169 (Y): C 178.933 178.933 177.370 1.563 RESID 169 (Y): CA 62.795 62.795 61.971 0.824 RESID 169 (Y): CB 36.463 36.463 38.358 -1.895 RESID 169 (Y): H 8.588 8.588 8.836 -0.248 RESID 170 (K): N 121.137 121.137 119.597 1.540 RESID 170 (K): C 179.460 179.460 179.046 0.414 RESID 170 (K): CA 59.469 59.469 59.302 0.167 RESID 170 (K): CB 31.416 31.416 31.932 -0.516 RESID 170 (K): H 8.188 8.188 8.347 -0.159 RESID 171 (T): N 117.164 117.164 117.409 -0.245 RESID 171 (T): C 175.757 175.757 176.370 -0.613 RESID 171 (T): CA 65.985 65.985 66.350 -0.365 RESID 171 (T): CB 67.866 67.866 68.851 -0.985 RESID 171 (T): H 7.593 7.593 7.815 -0.222 RESID 172 (L): N 122.652 122.652 121.822 0.830 RESID 172 (L): C 178.272 178.272 178.541 -0.269 RESID 172 (L): CA 57.093 57.093 57.646 -0.553 RESID 172 (L): CB 41.061 41.061 41.444 -0.383 RESID 172 (L): H 7.822 7.822 7.952 -0.130 RESID 173 (R): N 116.836 116.836 119.814 -2.978 RESID 173 (R): C 177.861 177.861 177.725 0.136 RESID 173 (R): CA 57.454 57.454 57.981 -0.527 RESID 173 (R): CB 28.836 28.836 29.454 -0.618 RESID 173 (R): H 7.868 7.868 7.960 -0.092 RESID 174 (A): N 122.072 122.072 119.668 2.404 RESID 174 (A): C 178.754 178.754 177.646 1.108 RESID 174 (A): CA 53.140 53.140 52.206 0.934 RESID 174 (A): CB 17.696 17.696 18.862 -1.166 RESID 174 (A): H 7.502 7.502 7.325 0.177 RESID 175 (E): N 118.608 118.608 118.952 -0.344 RESID 175 (E): CA 56.862 56.862 55.890 0.972 RESID 175 (E): CB 29.061 29.061 30.462 -1.401 RESID 175 (E): H 7.891 7.891 7.418 0.473 RESID 176 (Q): C 176.010 176.010 174.593 1.417 RESID 176 (Q): CA 55.871 55.871 55.300 0.571 RESID 176 (Q): CB 27.612 27.612 27.714 -0.102 RESID 177 (A): N 123.211 123.211 127.126 -3.915 RESID 177 (A): C 177.935 177.935 175.638 2.297 RESID 177 (A): CA 52.492 52.492 51.275 1.217 RESID 177 (A): CB 18.267 18.267 20.628 -2.361 RESID 177 (A): H 7.910 7.910 8.106 -0.196 RESID 178 (S): N 114.405 114.405 114.691 -0.286 RESID 178 (S): C 174.829 174.829 176.472 -1.643 RESID 178 (S): CA 57.818 57.818 58.405 -0.587 RESID 178 (S): CB 63.324 63.324 64.554 -1.230 RESID 178 (S): H 8.050 8.050 8.264 -0.214 RESID 179 (Q): N 121.601 121.601 123.654 -2.053 RESID 179 (Q): CA 56.477 56.477 58.672 -2.195 RESID 179 (Q): CB 28.612 28.612 28.676 -0.064 RESID 179 (Q): H 8.387 8.387 8.920 -0.533 RESID 182 (K): C 177.038 177.038 178.680 -1.642 RESID 183 (N): N 119.440 119.440 118.517 0.923 RESID 183 (N): C 175.535 175.535 177.124 -1.589 RESID 183 (N): CA 53.510 53.510 56.066 -2.556 RESID 183 (N): CB 38.063 38.063 38.216 -0.153 RESID 183 (N): H 8.361 8.361 8.296 0.065 RESID 184 (A): N 123.874 123.874 121.879 1.995 RESID 184 (A): C 178.395 178.395 179.583 -1.188 RESID 184 (A): CA 53.252 53.252 54.978 -1.726 RESID 184 (A): CB 18.013 18.013 18.101 -0.088 RESID 184 (A): H 8.113 8.113 7.707 0.406 RESID 185 (A): N 122.374 122.374 121.431 0.943 RESID 185 (A): C 179.011 179.011 179.513 -0.502 RESID 185 (A): CA 52.991 52.991 55.403 -2.412 RESID 185 (A): CB 17.509 17.509 18.453 -0.943 RESID 185 (A): H 8.228 8.228 7.869 0.359 RESID 186 (T): N 114.868 114.868 113.524 1.344 RESID 186 (T): C 175.524 175.524 176.390 -0.866 RESID 186 (T): CA 64.805 64.805 66.891 -2.086 RESID 186 (T): CB 68.599 68.599 69.123 -0.524 RESID 186 (T): H 8.065 8.065 7.943 0.122 RESID 187 (E): N 120.429 120.429 118.631 1.798 RESID 187 (E): C 177.966 177.966 177.432 0.534 RESID 187 (E): CA 59.121 59.121 58.706 0.415 RESID 187 (E): CB 28.388 28.388 30.230 -1.842 RESID 187 (E): H 8.501 8.501 8.028 0.473 RESID 188 (T): N 113.138 113.138 113.613 -0.475 RESID 188 (T): C 176.432 176.432 175.629 0.803 RESID 188 (T): CA 64.518 64.518 63.512 1.006 RESID 188 (T): CB 68.412 68.412 70.006 -1.594 RESID 188 (T): H 7.655 7.655 8.155 -0.500 RESID 189 (L): N 123.675 123.675 125.071 -1.396 RESID 189 (L): C 177.464 177.464 178.075 -0.611 RESID 189 (L): CA 57.020 57.020 57.606 -0.586 RESID 189 (L): CB 41.061 41.061 41.260 -0.199 RESID 189 (L): H 7.774 7.774 7.899 -0.125 RESID 190 (L): N 119.986 119.986 119.923 0.063 RESID 190 (L): C 180.380 180.380 177.742 2.638 RESID 190 (L): CA 57.020 57.020 57.460 -0.440 RESID 190 (L): CB 40.622 40.622 41.112 -0.490 RESID 190 (L): H 7.555 7.555 7.655 -0.100 RESID 191 (V): N 117.204 117.204 114.990 2.214 RESID 191 (V): C 177.419 177.419 178.973 -1.554 RESID 191 (V): CA 65.633 65.633 65.531 0.103 RESID 191 (V): CB 30.956 30.956 31.451 -0.495 RESID 191 (V): H 7.362 7.362 7.448 -0.086 RESID 192 (Q): N 117.410 117.410 120.118 -2.708 RESID 192 (Q): C 177.688 177.688 177.213 0.475 RESID 192 (Q): CA 58.390 58.390 58.571 -0.181 RESID 192 (Q): CB 27.993 27.993 28.663 -0.670 RESID 192 (Q): H 7.833 7.833 8.451 -0.618 RESID 193 (N): N 115.828 115.828 115.436 0.392 RESID 193 (N): C 174.885 174.885 173.986 0.899 RESID 193 (N): CA 52.412 52.412 53.142 -0.730 RESID 193 (N): CB 37.762 37.762 39.828 -2.066 RESID 193 (N): H 7.754 7.754 8.269 -0.515 RESID 194 (A): N 124.973 124.973 122.655 2.318 RESID 194 (A): C 175.707 175.707 177.000 -1.293 RESID 194 (A): CA 51.299 51.299 51.973 -0.674 RESID 194 (A): CB 17.899 17.899 19.616 -1.717 RESID 194 (A): H 7.223 7.223 7.488 -0.265 RESID 195 (N): N 119.681 119.681 119.594 0.087 RESID 195 (N): C 172.979 172.979 175.291 -2.312 RESID 195 (N): CA 50.977 50.977 51.854 -0.877 RESID 195 (N): CB 34.826 34.826 37.147 -2.321 RESID 195 (N): H 8.998 8.998 8.297 0.701 RESID 196 (P): C 178.957 178.957 178.268 0.689 RESID 196 (P): CA 66.313 66.313 66.377 -0.064 RESID 196 (P): CB 31.188 31.188 31.762 -0.574 RESID 197 (D): N 115.972 115.972 116.595 -0.623 RESID 197 (D): C 179.114 179.114 178.184 0.930 RESID 197 (D): CA 56.882 56.882 56.416 0.466 RESID 197 (D): CB 40.323 40.323 40.734 -0.411 RESID 197 (D): H 7.626 7.626 8.494 -0.868 RESID 198 (C): N 116.920 116.920 119.653 -2.733 RESID 198 (C): C 176.548 176.548 176.294 0.254 RESID 198 (C): CA 63.112 63.112 60.956 2.156 RESID 198 (C): CB 27.065 27.065 27.555 -0.490 RESID 198 (C): H 8.484 8.484 9.024 -0.540 RESID 199 (K): N 122.047 122.047 120.909 1.138 RESID 199 (K): C 178.115 178.115 178.626 -0.511 RESID 199 (K): CA 60.964 60.964 60.179 0.785 RESID 199 (K): CB 31.374 31.374 32.214 -0.840 RESID 199 (K): H 9.403 9.403 8.503 0.900 RESID 200 (T): N 113.368 113.368 114.957 -1.589 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 66.397 -0.178 RESID 200 (T): CB 68.305 68.305 68.574 -0.269 RESID 200 (T): H 7.513 7.513 7.564 -0.051 RESID 201 (I): N 122.754 122.754 120.804 1.950 RESID 201 (I): C 178.422 178.422 178.253 0.169 RESID 201 (I): CA 63.967 63.967 64.156 -0.189 RESID 201 (I): CB 37.242 37.242 37.844 -0.602 RESID 201 (I): H 6.717 6.717 7.096 -0.379 RESID 202 (L): N 119.172 119.172 120.378 -1.206 RESID 202 (L): C 180.658 180.658 179.051 1.607 RESID 202 (L): CA 57.088 57.088 57.697 -0.609 RESID 202 (L): CB 40.987 40.987 41.436 -0.449 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 119.325 0.039 RESID 203 (K): C 178.347 178.347 176.953 1.394 RESID 203 (K): CA 58.297 58.297 57.305 0.992 RESID 203 (K): CB 30.704 30.704 32.149 -1.445 RESID 203 (K): H 8.407 8.407 8.447 -0.040 RESID 204 (A): N 120.509 120.509 120.975 -0.466 RESID 204 (A): C 178.811 178.811 177.584 1.227 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.223 -1.730 RESID 204 (A): H 7.076 7.076 7.404 -0.328 RESID 205 (L): N 118.566 118.566 119.955 -1.389 RESID 205 (L): C 178.468 178.468 177.803 0.665 RESID 205 (L): CA 55.890 55.890 54.061 1.829 RESID 205 (L): CB 41.396 41.396 42.706 -1.310 RESID 205 (L): H 7.325 7.325 7.186 0.139 RESID 206 (G): N 104.977 104.977 107.502 -2.525 RESID 206 (G): C 171.732 171.732 174.977 -3.245 RESID 206 (G): CA 43.912 43.912 44.136 -0.224 RESID 206 (G): H 7.392 7.392 8.454 -1.062 RESID 207 (P): C 178.103 178.103 177.604 0.499 RESID 207 (P): CA 63.017 63.017 63.936 -0.919 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.773 3.217 RESID 208 (G): C 174.548 174.548 173.950 0.598 RESID 208 (G): CA 44.911 44.911 44.151 0.760 RESID 208 (G): H 8.660 8.660 8.081 0.579 RESID 209 (A): N 123.671 123.671 124.770 -1.099 RESID 209 (A): C 177.737 177.737 178.102 -0.365 RESID 209 (A): CA 52.003 52.003 52.445 -0.442 RESID 209 (A): CB 18.649 18.649 19.317 -0.668 RESID 209 (A): H 7.060 7.060 7.678 -0.618 RESID 210 (T): N 113.573 113.573 115.397 -1.824 RESID 210 (T): C 175.876 175.876 176.274 -0.398 RESID 210 (T): CA 59.969 59.969 60.580 -0.611 RESID 210 (T): CB 70.921 70.921 70.616 0.305 RESID 210 (T): H 8.509 8.509 8.105 0.404 RESID 211 (L): N 122.818 122.818 123.877 -1.059 RESID 211 (L): C 179.156 179.156 179.168 -0.012 RESID 211 (L): CA 57.717 57.717 58.603 -0.886 RESID 211 (L): CB 40.094 40.094 41.551 -1.457 RESID 211 (L): H 8.808 8.808 8.730 0.078 RESID 212 (E): N 117.954 117.954 119.186 -1.232 RESID 212 (E): C 179.562 179.562 178.701 0.861 RESID 212 (E): CA 59.912 59.912 59.737 0.175 RESID 212 (E): CB 28.175 28.175 29.204 -1.029 RESID 212 (E): H 8.486 8.486 8.712 -0.226 RESID 213 (E): N 120.923 120.923 120.069 0.854 RESID 213 (E): C 180.145 180.145 178.831 1.314 RESID 213 (E): CA 59.008 59.008 59.233 -0.225 RESID 213 (E): CB 28.702 28.702 29.492 -0.790 RESID 213 (E): H 7.686 7.686 7.549 0.137 RESID 214 (M): N 120.367 120.367 119.022 1.345 RESID 214 (M): C 177.479 177.479 178.503 -1.024 RESID 214 (M): CA 59.799 59.799 59.675 0.124 RESID 214 (M): CB 32.189 32.189 32.657 -0.468 RESID 214 (M): H 8.438 8.438 8.424 0.014 RESID 215 (M): N 117.265 117.265 119.324 -2.059 RESID 215 (M): C 179.727 179.727 178.159 1.568 RESID 215 (M): CA 58.940 58.940 58.526 0.413 RESID 215 (M): CB 31.807 31.807 32.075 -0.268 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 114.993 2.072 RESID 216 (T): C 176.723 176.723 177.250 -0.527 RESID 216 (T): CA 66.075 66.075 66.561 -0.486 RESID 216 (T): CB 68.120 68.120 68.614 -0.494 RESID 216 (T): H 8.238 8.238 7.991 0.247 RESID 217 (A): N 123.284 123.284 124.710 -1.426 RESID 217 (A): C 179.598 179.598 178.625 0.973 RESID 217 (A): CA 54.428 54.428 54.445 -0.017 RESID 217 (A): CB 18.026 18.026 18.577 -0.551 RESID 217 (A): H 7.900 7.900 8.229 -0.329 RESID 218 (C): N 111.318 111.318 116.276 -4.958 RESID 218 (C): C 175.569 175.569 173.912 1.657 RESID 218 (C): CA 59.945 59.945 58.443 1.502 RESID 218 (C): CB 27.627 27.627 28.075 -0.448 RESID 218 (C): H 7.318 7.318 7.690 -0.372 RESID 219 (Q): N 122.549 122.549 121.438 1.111 RESID 219 (Q): C 176.515 176.515 176.338 0.177 RESID 219 (Q): CA 57.863 57.863 57.271 0.592 RESID 219 (Q): CB 27.685 27.685 28.928 -1.243 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.248 -3.133 RESID 220 (G): C 174.546 174.546 173.827 0.719 RESID 220 (G): CA 44.931 44.931 45.403 -0.472 RESID 220 (G): H 8.555 8.555 8.647 -0.092 N HA C CA CB H RESID 3 (V): -1.041 ----- 0.082 -1.275 -2.709 -0.152 RESID 4 (Q): -1.285 ----- 1.268 -0.108 -0.735 -0.239 RESID 5 (N): 1.761 ----- -0.277 -2.860 -1.443 0.062 RESID 6 (L): -4.567 ----- 0.703 -0.207 -1.671 -0.557 RESID 7 (Q): -1.361 ----- 0.210 0.204 -1.272 -0.909 RESID 8 (G): 2.027 ----- 0.295 -0.061 ----- 0.469 RESID 9 (Q): 1.342 ----- -0.382 -1.231 -0.485 -0.147 RESID 10 (M): -1.391 ----- -0.690 -0.041 -0.602 -0.195 RESID 11 (V): 0.086 ----- -0.043 0.183 -0.471 0.129 RESID 12 (H): 2.417 ----- ----- 2.761 1.329 1.077 RESID 13 (Q): 2.123 ----- -0.920 -0.646 1.043 -0.303 RESID 14 (A): -1.726 ----- 0.167 -0.563 -1.547 -0.105 RESID 15 (I): 0.306 ----- -2.087 0.015 -0.337 -0.214 RESID 16 (S): 1.870 ----- -0.238 -0.821 -1.188 -0.043 RESID 17 (P): ----- ----- 0.716 -0.332 -0.631 ----- RESID 18 (R): -0.786 ----- 1.384 -1.018 -1.181 0.218 RESID 19 (T): 2.144 ----- -0.929 -0.938 -0.646 0.267 RESID 20 (L): -0.469 ----- -0.344 -0.429 -1.049 -0.624 RESID 21 (N): -1.123 ----- 0.081 -0.330 -0.566 0.216 RESID 22 (A): -0.829 ----- ----- -0.761 -0.741 -0.257 RESID 23 (W): ----- ----- -2.207 -2.045 -0.530 ----- RESID 24 (V): -1.085 ----- 0.785 0.373 -0.842 0.028 RESID 25 (K): -2.932 ----- 0.122 -1.371 -1.527 0.181 RESID 26 (V): ----- ----- -0.539 -1.069 ----- ----- RESID 27 (V): 1.773 ----- 1.226 -0.721 -0.813 -0.135 RESID 28 (E): 1.012 ----- -0.724 -0.677 -0.504 0.643 RESID 29 (E): -2.665 ----- -0.496 0.134 -0.331 -0.041 RESID 30 (K): -4.326 ----- 1.005 0.995 1.440 -0.046 RESID 31 (A): 0.237 ----- -2.797 -1.895 -1.964 0.451 RESID 32 (F): -3.513 ----- 0.104 1.542 -1.614 -1.049 RESID 33 (S): -4.113 ----- -0.885 -1.507 -0.535 -0.538 RESID 34 (P): ----- ----- 0.081 0.435 -0.971 ----- RESID 35 (E): -1.286 ----- -1.382 -0.657 -0.212 -0.349 RESID 36 (V): -2.597 ----- -0.819 -1.558 -1.060 0.209 RESID 37 (I): -0.879 ----- 0.401 0.173 -1.518 -0.102 RESID 38 (P): ----- ----- 1.141 -0.968 -1.946 ----- RESID 39 (M): -0.198 ----- -1.011 0.303 -0.561 -0.516 RESID 40 (F): -0.176 ----- 1.511 -0.470 -1.323 -0.250 RESID 41 (S): -1.351 ----- -0.779 0.562 ----- 0.201 RESID 42 (A): -2.830 ----- 0.049 -0.297 -1.151 0.135 RESID 44 (S): -1.012 ----- 0.607 -0.207 0.208 -0.501 RESID 45 (E): 2.648 ----- 0.841 0.392 -0.791 -0.234 RESID 46 (G): 4.948 ----- 0.396 0.233 ----- 0.605 RESID 47 (A): -4.287 ----- 1.202 0.722 -0.042 -0.030 RESID 48 (T): -6.085 ----- 0.028 0.057 0.183 0.748 RESID 49 (P): ----- ----- -1.643 0.577 -1.909 ----- RESID 50 (Q): -0.852 ----- 1.105 0.518 -0.264 0.143 RESID 51 (D): 0.494 ----- -0.780 0.026 0.126 0.317 RESID 52 (L): 0.462 ----- -0.057 -0.391 -2.298 -0.277 RESID 53 (N): 0.925 ----- 0.599 -0.086 -1.618 0.223 RESID 54 (T): 2.065 ----- 0.324 -0.042 -0.966 0.360 RESID 55 (M): -0.070 ----- 0.749 1.371 -0.025 -0.045 RESID 56 (L): 0.525 ----- -0.485 -0.613 -1.288 0.523 RESID 57 (N): -2.115 ----- -1.068 -1.236 -0.488 -0.298 RESID 58 (T): -3.793 ----- -0.756 -1.904 -0.155 -0.264 RESID 59 (V): 5.638 ----- -0.772 2.274 -1.110 -0.129 RESID 60 (G): 2.713 ----- -0.812 -2.305 ----- 0.719 RESID 61 (G): 0.637 ----- -1.420 -0.840 ----- -0.062 RESID 62 (H): -3.635 ----- ----- 0.445 -0.020 0.636 RESID 63 (Q): -4.720 ----- 1.801 0.587 -0.946 0.221 RESID 64 (A): -0.803 ----- 1.928 -0.451 -0.981 0.013 RESID 65 (A): 0.985 ----- -0.019 -0.319 -0.831 0.126 RESID 66 (M): -2.555 ----- 1.115 -2.137 -2.340 -0.164 RESID 67 (Q): 2.154 ----- -0.289 -0.403 -1.428 -0.049 RESID 68 (M): 0.699 ----- 0.673 -1.082 -0.856 -0.164 RESID 69 (L): 3.386 ----- -0.348 0.544 -0.538 -0.114 RESID 70 (K): -0.783 ----- 0.286 -0.723 -1.495 -0.045 RESID 71 (E): 0.934 ----- 0.211 -0.284 -1.189 0.200 RESID 72 (T): 0.630 ----- -0.422 -0.400 -0.622 0.092 RESID 73 (I): 0.098 ----- -0.863 -0.369 -0.845 -0.326 RESID 74 (N): -0.776 ----- 0.915 -0.520 -0.766 -0.442 RESID 75 (E): 1.314 ----- 0.751 -0.293 -1.016 0.002 RESID 76 (E): 1.629 ----- 0.844 -0.726 -2.324 -0.036 RESID 77 (A): 2.862 ----- -0.294 -0.542 -1.461 0.277 RESID 78 (A): -1.064 ----- 2.079 -0.504 -1.489 -0.236 RESID 79 (E): 1.743 ----- 0.143 -0.725 -1.698 0.097 RESID 80 (W): -0.784 ----- 1.597 0.413 -0.838 -0.348 RESID 81 (D): 1.582 ----- 0.044 -0.136 -0.977 0.019 RESID 82 (R): 1.535 ----- -0.077 0.102 -0.661 0.437 RESID 83 (L): -1.210 ----- -0.818 -1.841 -0.881 -0.219 RESID 84 (H): 2.053 ----- ----- 0.198 -3.313 -0.251 RESID 85 (P): ----- ----- 0.257 -0.014 -1.374 ----- RESID 86 (V): -0.706 ----- -0.016 -1.786 -0.388 -0.163 RESID 87 (H): 1.263 ----- ----- 0.140 -2.139 0.103 RESID 88 (A): -1.786 ----- -0.588 -0.199 -0.466 -0.199 RESID 89 (G): 0.294 ----- -1.257 -0.019 ----- 0.925 RESID 90 (P): ----- ----- 0.853 -0.065 -1.200 ----- RESID 91 (I): 1.086 ----- -0.712 0.854 0.140 0.084 RESID 92 (A): 0.123 ----- -1.798 -1.049 -1.496 -0.585 RESID 93 (P): ----- ----- 0.926 -1.018 -1.238 ----- RESID 94 (G): 7.922 ----- 0.605 0.013 ----- 0.394 RESID 95 (Q): 1.174 ----- 0.384 -0.561 -2.719 -0.064 RESID 96 (M): 1.060 ----- 0.848 -0.306 -1.176 0.044 RESID 97 (R): -3.042 ----- -0.806 -1.555 -1.950 0.076 RESID 98 (E): -2.101 ----- -0.553 -1.379 -0.915 -0.074 RESID 99 (P): ----- ----- 0.818 0.096 ----- ----- RESID 100 (R): 1.101 ----- 0.050 -2.943 -2.828 1.159 RESID 101 (G): 8.746 ----- -0.013 0.404 ----- 2.343 RESID 102 (S): -0.816 ----- 0.721 -1.477 -1.407 0.569 RESID 103 (D): 0.150 ----- 1.945 -0.681 0.192 -0.138 RESID 104 (I): 7.072 ----- -3.803 1.293 -1.716 -0.087 RESID 105 (A): -5.707 ----- -0.326 -1.540 -1.553 -0.654 RESID 106 (G): -4.328 ----- -1.764 -0.821 ----- -0.365 RESID 107 (T): -1.850 ----- 1.434 -1.362 -0.876 0.165 RESID 108 (T): -8.983 ----- 0.193 -1.811 -0.746 -0.472 RESID 109 (S): -3.185 ----- 0.986 -2.924 0.793 -0.720 RESID 110 (T): -0.862 ----- 0.274 -0.902 -0.227 0.636 RESID 111 (L): -0.869 ----- -0.510 -1.487 -1.390 -0.059 RESID 112 (Q): -0.565 ----- 1.003 -0.058 -0.856 -0.539 RESID 113 (E): 1.520 ----- -1.334 -0.512 -0.653 -0.038 RESID 114 (Q): -1.385 ----- -0.534 0.203 -1.971 -0.277 RESID 115 (I): -1.671 ----- 1.375 0.270 -0.482 -0.070 RESID 116 (G): 3.333 ----- 0.419 -0.074 ----- -0.012 RESID 117 (W): 0.662 ----- 0.325 3.329 -2.844 0.463 RESID 118 (M): -1.041 ----- 0.191 0.491 0.854 0.150 RESID 119 (T): -2.411 ----- -1.167 -0.782 -0.011 0.014 RESID 120 (H): 0.727 ----- ----- -0.191 -3.156 -0.571 RESID 121 (N): -0.795 ----- -0.773 -2.431 0.080 -0.026 RESID 123 (P): ----- ----- 1.556 0.299 -0.457 ----- RESID 124 (I): 0.865 ----- 1.514 1.516 -0.800 -0.452 RESID 125 (P): ----- ----- -0.281 0.250 -2.133 ----- RESID 126 (V): -2.065 ----- -0.522 -0.508 -0.713 0.876 RESID 127 (G): -2.374 ----- -0.814 -0.485 ----- -0.783 RESID 128 (E): -0.376 ----- 0.773 -1.178 -1.050 -0.083 RESID 129 (I): 1.413 ----- -1.142 -0.164 -0.524 0.064 RESID 130 (Y): -2.279 ----- 1.150 -4.674 -1.960 -0.472 RESID 131 (K): -2.666 ----- -0.842 0.249 -1.118 0.081 RESID 132 (R): -1.599 ----- 0.442 -0.130 -1.611 -0.340 RESID 133 (W): 3.642 ----- -0.535 -0.853 -0.141 0.299 RESID 134 (I): -0.368 ----- -0.068 -0.827 -0.575 0.441 RESID 135 (I): 1.528 ----- 0.368 0.365 -1.107 0.589 RESID 136 (L): 1.992 ----- 1.827 0.319 -1.099 -0.027 RESID 137 (G): 1.533 ----- -0.587 -0.049 ----- 0.104 RESID 138 (L): 0.771 ----- 0.255 -0.260 -0.526 1.055 RESID 139 (N): 0.281 ----- 0.384 -0.248 0.019 0.250 RESID 140 (K): -0.883 ----- -0.127 0.220 -0.772 -0.042 RESID 141 (I): 0.958 ----- -0.009 -0.467 -0.844 -0.089 RESID 142 (V): 0.089 ----- 1.096 -0.441 -0.639 0.223 RESID 143 (R): -0.341 ----- -0.131 0.017 -0.625 -0.467 RESID 144 (M): 1.357 ----- 0.371 -1.468 -1.787 0.148 RESID 145 (Y): 5.472 ----- 1.169 -1.220 0.356 -0.510 RESID 146 (S): 4.677 ----- ----- -2.203 -0.516 -0.425 RESID 147 (P): ----- ----- 1.727 -0.094 -1.215 ----- RESID 148 (T): -1.164 ----- 2.085 0.233 -0.754 0.311 RESID 149 (S): 0.851 ----- 1.959 -1.760 0.285 -0.145 RESID 150 (I): 5.749 ----- -1.173 -1.017 0.670 -0.362 RESID 151 (L): -0.002 ----- -0.060 -0.676 -1.170 -0.598 RESID 152 (D): 0.307 ----- 0.427 0.311 1.371 -0.871 RESID 153 (I): -0.868 ----- -1.473 -1.347 -1.372 0.155 RESID 154 (R): -2.165 ----- 0.656 -0.294 -1.057 0.235 RESID 155 (Q): 2.703 ----- 1.685 -0.360 -2.819 0.059 RESID 156 (G): 4.169 ----- -1.550 1.591 ----- 1.278 RESID 157 (P): ----- ----- -0.193 0.576 -2.311 ----- RESID 158 (K): -0.130 ----- -0.075 -1.515 -1.577 0.489 RESID 159 (E): 4.156 ----- -0.277 -0.538 0.713 -0.617 RESID 160 (P): ----- ----- 0.499 -0.181 -0.572 ----- RESID 161 (F): 3.409 ----- -0.121 0.151 -1.300 0.231 RESID 162 (R): -1.312 ----- 0.126 0.177 -0.028 0.490 RESID 163 (D): -1.569 ----- 0.133 -0.221 -1.240 -0.859 RESID 164 (Y): 2.584 ----- -1.084 -2.404 -0.758 -0.067 RESID 165 (V): 1.425 ----- -0.221 -1.041 -0.312 0.194 RESID 166 (D): -1.443 ----- -0.016 -0.263 0.180 -0.369 RESID 167 (R): -0.633 ----- 0.542 -0.044 -0.495 -0.085 RESID 168 (F): 4.444 ----- -0.151 -0.129 -0.279 0.476 RESID 169 (Y): -3.234 ----- 1.563 0.824 -1.895 -0.248 RESID 170 (K): 1.540 ----- 0.414 0.167 -0.516 -0.159 RESID 171 (T): -0.245 ----- -0.613 -0.365 -0.985 -0.222 RESID 172 (L): 0.830 ----- -0.269 -0.553 -0.383 -0.130 RESID 173 (R): -2.978 ----- 0.136 -0.527 -0.618 -0.092 RESID 174 (A): 2.404 ----- 1.108 0.934 -1.166 0.177 RESID 175 (E): -0.344 ----- ----- 0.972 -1.401 0.473 RESID 176 (Q): ----- ----- 1.417 0.571 -0.102 ----- RESID 177 (A): -3.915 ----- 2.297 1.217 -2.361 -0.196 RESID 178 (S): -0.286 ----- -1.643 -0.587 -1.230 -0.214 RESID 179 (Q): -2.053 ----- ----- -2.195 -0.064 -0.533 RESID 182 (K): ----- ----- -1.642 ----- ----- ----- RESID 183 (N): 0.923 ----- -1.589 -2.556 -0.153 0.065 RESID 184 (A): 1.995 ----- -1.188 -1.726 -0.088 0.406 RESID 185 (A): 0.943 ----- -0.502 -2.412 -0.943 0.359 RESID 186 (T): 1.344 ----- -0.866 -2.086 -0.524 0.122 RESID 187 (E): 1.798 ----- 0.534 0.415 -1.842 0.473 RESID 188 (T): -0.475 ----- 0.803 1.006 -1.594 -0.500 RESID 189 (L): -1.396 ----- -0.611 -0.586 -0.199 -0.125 RESID 190 (L): 0.063 ----- 2.638 -0.440 -0.490 -0.100 RESID 191 (V): 2.214 ----- -1.554 0.103 -0.495 -0.086 RESID 192 (Q): -2.708 ----- 0.475 -0.181 -0.670 -0.618 RESID 193 (N): 0.392 ----- 0.899 -0.730 -2.066 -0.515 RESID 194 (A): 2.318 ----- -1.293 -0.674 -1.717 -0.265 RESID 195 (N): 0.087 ----- -2.312 -0.877 -2.321 0.701 RESID 196 (P): ----- ----- 0.689 -0.064 -0.574 ----- RESID 197 (D): -0.623 ----- 0.930 0.466 -0.411 -0.868 RESID 198 (C): -2.733 ----- 0.254 2.156 -0.490 -0.540 RESID 199 (K): 1.138 ----- -0.511 0.785 -0.840 0.900 RESID 200 (T): -1.589 ----- -0.147 -0.178 -0.269 -0.051 RESID 201 (I): 1.950 ----- 0.169 -0.189 -0.602 -0.379 RESID 202 (L): -1.206 ----- 1.607 -0.609 -0.449 -0.082 RESID 203 (K): 0.039 ----- 1.394 0.992 -1.445 -0.040 RESID 204 (A): -0.466 ----- 1.227 1.204 -1.730 -0.328 RESID 205 (L): -1.389 ----- 0.665 1.829 -1.310 0.139 RESID 206 (G): -2.525 ----- -3.245 -0.224 ----- -1.062 RESID 207 (P): ----- ----- 0.499 -0.919 -1.157 ----- RESID 208 (G): 3.217 ----- 0.598 0.760 ----- 0.579 RESID 209 (A): -1.099 ----- -0.365 -0.442 -0.668 -0.618 RESID 210 (T): -1.824 ----- -0.398 -0.611 0.305 0.404 RESID 211 (L): -1.059 ----- -0.012 -0.886 -1.457 0.078 RESID 212 (E): -1.232 ----- 0.861 0.175 -1.029 -0.226 RESID 213 (E): 0.854 ----- 1.314 -0.225 -0.790 0.137 RESID 214 (M): 1.345 ----- -1.024 0.124 -0.468 0.014 RESID 215 (M): -2.059 ----- 1.568 0.413 -0.268 0.274 RESID 216 (T): 2.072 ----- -0.527 -0.486 -0.494 0.247 RESID 217 (A): -1.426 ----- 0.973 -0.017 -0.551 -0.329 RESID 218 (C): -4.958 ----- 1.657 1.502 -0.448 -0.372 RESID 219 (Q): 1.111 ----- 0.177 0.592 -1.243 0.045 RESID 220 (G): -3.133 ----- 0.719 -0.472 ----- -0.092 DATA CS_STAT_INFO N RMS: 2.486 ppm Count: 196 Average Difference: 0.012 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 206 Average Difference: -0.077 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.079 ppm Count: 214 Average Difference: 0.345 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 196 Average Difference: 0.917 +/- 0.850 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 196 Average Difference: 0.006 +/- 0.448 ppm ############################################################################ For conformer 69: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.205 4.586 RESID 2 (I): C 175.063 175.063 174.696 0.367 RESID 2 (I): CA 60.065 60.065 59.828 0.236 RESID 2 (I): CB 36.867 36.867 41.163 -4.296 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.645 -0.291 RESID 3 (V): C 173.617 173.617 174.003 -0.386 RESID 3 (V): CA 58.823 58.823 60.648 -1.825 RESID 3 (V): CB 34.329 34.329 36.542 -2.213 RESID 3 (V): H 8.860 8.860 9.044 -0.184 RESID 4 (Q): N 122.481 122.481 121.398 1.083 RESID 4 (Q): C 176.888 176.888 175.481 1.407 RESID 4 (Q): CA 54.550 54.550 54.153 0.397 RESID 4 (Q): CB 29.830 29.830 30.093 -0.263 RESID 4 (Q): H 8.296 8.296 8.454 -0.158 RESID 5 (N): N 124.947 124.947 121.237 3.710 RESID 5 (N): C 177.119 177.119 177.091 0.028 RESID 5 (N): CA 50.735 50.735 53.418 -2.683 RESID 5 (N): CB 38.044 38.044 39.017 -0.974 RESID 5 (N): H 8.826 8.826 8.858 -0.032 RESID 6 (L): N 119.183 119.183 122.730 -3.547 RESID 6 (L): C 178.117 178.117 176.778 1.339 RESID 6 (L): CA 56.988 56.988 57.215 -0.227 RESID 6 (L): CB 40.486 40.486 42.022 -1.536 RESID 6 (L): H 8.105 8.105 8.551 -0.446 RESID 7 (Q): N 116.388 116.388 117.992 -1.604 RESID 7 (Q): C 176.227 176.227 176.313 -0.086 RESID 7 (Q): CA 55.791 55.791 55.457 0.334 RESID 7 (Q): CB 27.704 27.704 28.055 -0.351 RESID 7 (Q): H 7.501 7.501 7.942 -0.441 RESID 8 (G): N 108.183 108.183 107.414 0.769 RESID 8 (G): C 174.173 174.173 174.145 0.028 RESID 8 (G): CA 45.064 45.064 45.094 -0.030 RESID 8 (G): H 8.026 8.026 7.553 0.473 RESID 9 (Q): N 120.487 120.487 119.454 1.033 RESID 9 (Q): C 175.131 175.131 175.608 -0.477 RESID 9 (Q): CA 53.886 53.886 54.985 -1.099 RESID 9 (Q): CB 28.735 28.735 29.245 -0.510 RESID 9 (Q): H 7.851 7.851 8.110 -0.259 RESID 10 (M): N 121.210 121.210 122.609 -1.399 RESID 10 (M): C 175.932 175.932 176.564 -0.632 RESID 10 (M): CA 53.785 53.785 54.006 -0.221 RESID 10 (M): CB 30.347 30.347 31.125 -0.778 RESID 10 (M): H 8.400 8.400 8.587 -0.187 RESID 11 (V): N 120.416 120.416 116.941 3.475 RESID 11 (V): C 174.205 174.205 174.224 -0.019 RESID 11 (V): CA 59.235 59.235 58.258 0.977 RESID 11 (V): CB 34.596 34.596 34.778 -0.182 RESID 11 (V): H 9.040 9.040 9.008 0.032 RESID 12 (H): N 121.909 121.909 119.154 2.755 RESID 12 (H): CA 56.870 56.870 54.147 2.723 RESID 12 (H): CB 31.668 31.668 30.281 1.387 RESID 12 (H): H 8.642 8.642 8.035 0.607 RESID 13 (Q): N 126.082 126.082 123.930 2.152 RESID 13 (Q): C 173.720 173.720 174.654 -0.934 RESID 13 (Q): CA 53.626 53.626 54.180 -0.554 RESID 13 (Q): CB 31.475 31.475 30.295 1.180 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.560 -1.779 RESID 14 (A): C 178.131 178.131 177.624 0.507 RESID 14 (A): CA 51.739 51.739 52.272 -0.533 RESID 14 (A): CB 18.009 18.009 19.650 -1.641 RESID 14 (A): H 8.247 8.247 8.506 -0.259 RESID 15 (I): N 121.877 121.877 121.278 0.599 RESID 15 (I): C 174.650 174.650 175.534 -0.884 RESID 15 (I): CA 61.603 61.603 61.682 -0.079 RESID 15 (I): CB 37.613 37.613 38.895 -1.282 RESID 15 (I): H 8.202 8.202 8.509 -0.307 RESID 16 (S): N 123.697 123.697 124.752 -1.055 RESID 16 (S): C 174.298 174.298 174.044 0.254 RESID 16 (S): CA 55.836 55.836 56.931 -1.095 RESID 16 (S): CB 63.057 63.057 62.876 0.181 RESID 16 (S): H 8.384 8.384 8.551 -0.167 RESID 17 (P): C 178.827 178.827 178.286 0.541 RESID 17 (P): CA 64.869 64.869 65.322 -0.453 RESID 17 (P): CB 31.142 31.142 31.948 -0.806 RESID 18 (R): N 116.504 116.504 116.990 -0.486 RESID 18 (R): C 179.351 179.351 178.730 0.621 RESID 18 (R): CA 58.833 58.833 59.032 -0.199 RESID 18 (R): CB 28.926 28.926 29.134 -0.208 RESID 18 (R): H 7.897 7.897 8.660 -0.763 RESID 19 (T): N 119.908 119.908 118.255 1.653 RESID 19 (T): C 175.817 175.817 176.476 -0.659 RESID 19 (T): CA 65.762 65.762 66.900 -1.138 RESID 19 (T): CB 67.762 67.762 68.417 -0.655 RESID 19 (T): H 7.618 7.618 7.327 0.291 RESID 20 (L): N 121.346 121.346 123.100 -1.754 RESID 20 (L): C 178.591 178.591 178.346 0.245 RESID 20 (L): CA 57.830 57.830 58.330 -0.500 RESID 20 (L): CB 40.426 40.426 41.813 -1.387 RESID 20 (L): H 7.956 7.956 8.509 -0.553 RESID 21 (N): N 116.331 116.331 117.631 -1.300 RESID 21 (N): C 177.526 177.526 177.657 -0.131 RESID 21 (N): CA 55.679 55.679 55.961 -0.282 RESID 21 (N): CB 37.657 37.657 38.163 -0.506 RESID 21 (N): H 8.517 8.517 8.344 0.173 RESID 22 (A): N 122.526 122.526 123.411 -0.885 RESID 22 (A): CA 54.428 54.428 55.197 -0.769 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.702 7.702 7.955 -0.253 RESID 23 (W): C 175.906 175.906 177.982 -2.076 RESID 23 (W): CA 58.122 58.122 59.963 -1.841 RESID 23 (W): CB 29.341 29.341 29.994 -0.653 RESID 24 (V): N 118.480 118.480 119.990 -1.510 RESID 24 (V): C 178.306 178.306 177.530 0.776 RESID 24 (V): CA 66.097 66.097 64.707 1.390 RESID 24 (V): CB 30.675 30.675 31.285 -0.610 RESID 24 (V): H 8.221 8.221 8.170 0.051 RESID 25 (K): N 118.035 118.035 120.678 -2.643 RESID 25 (K): C 178.704 178.704 178.688 0.016 RESID 25 (K): CA 58.386 58.386 59.319 -0.933 RESID 25 (K): CB 30.792 30.792 32.357 -1.565 RESID 25 (K): H 7.698 7.698 7.570 0.128 RESID 26 (V): C 177.469 177.469 178.050 -0.581 RESID 26 (V): CA 65.601 65.601 66.718 -1.117 RESID 27 (V): N 120.533 120.533 119.155 1.378 RESID 27 (V): C 179.017 179.017 178.096 0.921 RESID 27 (V): CA 65.302 65.302 66.140 -0.838 RESID 27 (V): CB 29.846 29.846 30.727 -0.881 RESID 27 (V): H 7.246 7.246 7.420 -0.174 RESID 28 (E): N 119.999 119.999 118.777 1.222 RESID 28 (E): C 178.548 178.548 179.330 -0.782 RESID 28 (E): CA 58.829 58.829 59.222 -0.393 RESID 28 (E): CB 28.996 28.996 29.438 -0.442 RESID 28 (E): H 8.163 8.163 7.562 0.601 RESID 29 (E): N 116.358 116.358 118.694 -2.336 RESID 29 (E): C 178.425 178.425 178.554 -0.129 RESID 29 (E): CA 58.042 58.042 58.024 0.018 RESID 29 (E): CB 29.953 29.953 30.174 -0.221 RESID 29 (E): H 8.002 8.002 8.038 -0.036 RESID 30 (K): N 115.943 115.943 120.043 -4.100 RESID 30 (K): C 176.723 176.723 176.018 0.705 RESID 30 (K): CA 54.979 54.979 53.891 1.088 RESID 30 (K): CB 31.428 31.428 30.219 1.209 RESID 30 (K): H 8.310 8.310 8.288 0.022 RESID 31 (A): N 123.665 123.665 123.380 0.285 RESID 31 (A): C 174.015 174.015 176.720 -2.705 RESID 31 (A): CA 52.642 52.642 54.455 -1.813 RESID 31 (A): CB 16.588 16.588 18.513 -1.925 RESID 31 (A): H 7.781 7.781 7.282 0.499 RESID 32 (F): N 113.862 113.862 116.894 -3.032 RESID 32 (F): C 174.661 174.661 174.526 0.135 RESID 32 (F): CA 57.609 57.609 56.038 1.571 RESID 32 (F): CB 36.578 36.578 38.180 -1.602 RESID 32 (F): H 7.179 7.179 8.117 -0.938 RESID 33 (S): N 114.864 114.864 116.921 -2.057 RESID 33 (S): C 173.330 173.330 174.415 -1.085 RESID 33 (S): CA 56.575 56.575 56.183 0.392 RESID 33 (S): CB 62.710 62.710 64.283 -1.573 RESID 33 (S): H 7.105 7.105 7.541 -0.436 RESID 34 (P): C 178.587 178.587 178.037 0.550 RESID 34 (P): CA 65.758 65.758 65.166 0.592 RESID 34 (P): CB 30.853 30.853 31.691 -0.838 RESID 35 (E): N 116.240 116.240 117.719 -1.479 RESID 35 (E): C 177.344 177.344 178.659 -1.315 RESID 35 (E): CA 58.325 58.325 58.830 -0.505 RESID 35 (E): CB 28.896 28.896 29.044 -0.148 RESID 35 (E): H 8.506 8.506 7.818 0.688 RESID 36 (V): N 117.206 117.206 119.889 -2.683 RESID 36 (V): C 176.812 176.812 177.747 -0.935 RESID 36 (V): CA 64.643 64.643 66.108 -1.465 RESID 36 (V): CB 30.708 30.708 31.705 -0.997 RESID 36 (V): H 8.179 8.179 7.961 0.218 RESID 37 (I): N 119.576 119.576 120.442 -0.866 RESID 37 (I): C 175.364 175.364 174.950 0.414 RESID 37 (I): CA 67.294 67.294 67.117 0.177 RESID 37 (I): CB 34.031 34.031 35.552 -1.521 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 179.063 1.145 RESID 38 (P): CA 64.991 64.991 65.963 -0.972 RESID 38 (P): CB 29.647 29.647 31.586 -1.939 RESID 39 (M): N 116.413 116.413 116.587 -0.174 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.603 0.171 RESID 39 (M): CB 31.107 31.107 31.712 -0.605 RESID 39 (M): H 7.024 7.024 7.525 -0.501 RESID 40 (F): N 120.989 120.989 120.967 0.022 RESID 40 (F): C 178.739 178.739 177.082 1.657 RESID 40 (F): CA 61.458 61.458 61.668 -0.210 RESID 40 (F): CB 37.571 37.571 38.770 -1.199 RESID 40 (F): H 8.736 8.736 8.949 -0.213 RESID 41 (S): N 114.834 114.834 115.562 -0.728 RESID 41 (S): C 175.784 175.784 176.263 -0.479 RESID 41 (S): CA 61.979 61.979 61.296 0.683 RESID 41 (S): H 8.329 8.329 8.097 0.232 RESID 42 (A): N 122.458 122.458 124.115 -1.657 RESID 42 (A): C 180.324 180.324 180.085 0.239 RESID 42 (A): CA 54.372 54.372 54.556 -0.184 RESID 42 (A): CB 17.418 17.418 18.804 -1.386 RESID 42 (A): H 7.710 7.710 7.510 0.200 RESID 44 (S): N 109.668 109.668 110.495 -0.827 RESID 44 (S): C 174.789 174.789 173.454 1.335 RESID 44 (S): CA 57.032 57.032 57.835 -0.803 RESID 44 (S): CB 62.801 62.801 62.949 -0.148 RESID 44 (S): H 7.079 7.079 7.333 -0.254 RESID 45 (E): N 125.622 125.622 122.039 3.583 RESID 45 (E): C 178.227 178.227 177.048 1.179 RESID 45 (E): CA 57.752 57.752 57.866 -0.114 RESID 45 (E): CB 28.288 28.288 29.892 -1.604 RESID 45 (E): H 7.015 7.015 6.985 0.030 RESID 46 (G): N 115.828 115.828 111.773 4.055 RESID 46 (G): C 174.318 174.318 174.044 0.274 RESID 46 (G): CA 45.438 45.438 45.005 0.432 RESID 46 (G): H 9.212 9.212 8.451 0.761 RESID 47 (A): N 120.284 120.284 124.593 -4.309 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.987 0.712 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.822 -6.373 RESID 48 (T): C 174.625 174.625 174.515 0.110 RESID 48 (T): CA 59.499 59.499 59.643 -0.144 RESID 48 (T): CB 68.913 68.913 68.651 0.262 RESID 48 (T): H 8.718 8.718 8.056 0.662 RESID 49 (P): C 176.943 176.943 178.507 -1.564 RESID 49 (P): CA 66.751 66.751 66.275 0.476 RESID 49 (P): CB 29.736 29.736 31.564 -1.828 RESID 50 (Q): N 116.424 116.424 117.259 -0.835 RESID 50 (Q): C 178.919 178.919 177.811 1.108 RESID 50 (Q): CA 59.693 59.693 58.989 0.704 RESID 50 (Q): CB 28.084 28.084 28.045 0.039 RESID 50 (Q): H 8.342 8.342 7.948 0.394 RESID 51 (D): N 120.826 120.826 120.511 0.315 RESID 51 (D): C 178.224 178.224 179.055 -0.831 RESID 51 (D): CA 57.228 57.228 57.270 -0.042 RESID 51 (D): CB 40.617 40.617 40.414 0.203 RESID 51 (D): H 7.919 7.919 7.628 0.291 RESID 52 (L): N 120.317 120.317 119.695 0.622 RESID 52 (L): C 178.982 178.982 178.832 0.150 RESID 52 (L): CA 57.690 57.690 58.088 -0.398 RESID 52 (L): CB 39.442 39.442 41.688 -2.246 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.417 0.746 RESID 53 (N): C 178.149 178.149 177.417 0.732 RESID 53 (N): CA 56.040 56.040 56.623 -0.583 RESID 53 (N): CB 36.716 36.716 38.900 -2.184 RESID 53 (N): H 8.595 8.595 8.394 0.201 RESID 54 (T): N 120.183 120.183 118.089 2.094 RESID 54 (T): C 177.093 177.093 176.555 0.538 RESID 54 (T): CA 66.747 66.747 66.852 -0.105 RESID 54 (T): CB 67.605 67.605 68.628 -1.023 RESID 54 (T): H 8.362 8.362 8.059 0.303 RESID 55 (M): N 120.374 120.374 119.311 1.063 RESID 55 (M): C 179.477 179.477 178.856 0.621 RESID 55 (M): CA 59.922 59.922 58.045 1.877 RESID 55 (M): CB 32.091 32.091 31.762 0.328 RESID 55 (M): H 7.905 7.905 7.888 0.017 RESID 56 (L): N 121.034 121.034 119.869 1.165 RESID 56 (L): C 178.977 178.977 179.609 -0.632 RESID 56 (L): CA 57.690 57.690 57.460 0.230 RESID 56 (L): CB 40.223 40.223 41.429 -1.206 RESID 56 (L): H 8.525 8.525 8.038 0.487 RESID 57 (N): N 116.447 116.447 117.755 -1.308 RESID 57 (N): C 177.102 177.102 177.866 -0.764 RESID 57 (N): CA 54.773 54.773 55.960 -1.187 RESID 57 (N): CB 37.490 37.490 38.339 -0.849 RESID 57 (N): H 8.375 8.375 8.606 -0.231 RESID 58 (T): N 111.724 111.724 115.396 -3.672 RESID 58 (T): C 174.958 174.958 175.768 -0.810 RESID 58 (T): CA 63.653 63.653 65.785 -2.132 RESID 58 (T): CB 68.986 68.986 69.294 -0.308 RESID 58 (T): H 7.483 7.483 7.776 -0.293 RESID 59 (V): N 120.153 120.153 115.295 4.858 RESID 59 (V): C 175.994 175.994 176.535 -0.541 RESID 59 (V): CA 62.564 62.564 60.477 2.087 RESID 59 (V): CB 30.523 30.523 30.979 -0.456 RESID 59 (V): H 7.307 7.307 7.600 -0.293 RESID 60 (G): N 113.309 113.309 111.013 2.296 RESID 60 (G): C 174.472 174.472 175.201 -0.729 RESID 60 (G): CA 44.892 44.892 47.273 -2.381 RESID 60 (G): H 8.197 8.197 7.482 0.715 RESID 61 (G): N 108.981 108.981 107.921 1.060 RESID 61 (G): C 173.931 173.931 175.320 -1.389 RESID 61 (G): CA 44.938 44.938 45.834 -0.896 RESID 61 (G): H 8.205 8.205 8.246 -0.041 RESID 62 (H): N 119.423 119.423 123.213 -3.790 RESID 62 (H): CA 55.375 55.375 55.566 -0.191 RESID 62 (H): CB 28.338 28.338 27.856 0.482 RESID 62 (H): H 8.249 8.249 7.588 0.661 RESID 63 (Q): N 120.112 120.112 124.282 -4.170 RESID 63 (Q): C 178.619 178.619 176.942 1.677 RESID 63 (Q): CA 60.016 60.016 59.270 0.746 RESID 63 (Q): CB 27.470 27.470 28.609 -1.139 RESID 63 (Q): H 8.312 8.312 7.953 0.359 RESID 64 (A): N 122.070 122.070 123.534 -1.464 RESID 64 (A): C 180.645 180.645 179.028 1.617 RESID 64 (A): CA 54.363 54.363 54.519 -0.156 RESID 64 (A): CB 16.830 16.830 17.889 -1.059 RESID 64 (A): H 8.646 8.646 8.422 0.224 RESID 65 (A): N 122.101 122.101 120.468 1.633 RESID 65 (A): C 179.165 179.165 178.916 0.249 RESID 65 (A): CA 54.323 54.323 54.766 -0.442 RESID 65 (A): CB 17.403 17.403 18.346 -0.944 RESID 65 (A): H 7.938 7.938 7.943 -0.005 RESID 66 (M): N 115.922 115.922 118.977 -3.055 RESID 66 (M): C 179.437 179.437 178.069 1.368 RESID 66 (M): CA 56.210 56.210 59.017 -2.807 RESID 66 (M): CB 29.680 29.680 32.579 -2.899 RESID 66 (M): H 8.328 8.328 8.498 -0.170 RESID 67 (Q): N 120.598 120.598 119.602 0.996 RESID 67 (Q): C 178.374 178.374 178.471 -0.097 RESID 67 (Q): CA 58.420 58.420 59.163 -0.743 RESID 67 (Q): CB 26.882 26.882 28.676 -1.794 RESID 67 (Q): H 8.174 8.174 8.151 0.023 RESID 68 (M): N 119.693 119.693 118.294 1.399 RESID 68 (M): C 179.669 179.669 179.010 0.659 RESID 68 (M): CA 58.406 58.406 57.569 0.836 RESID 68 (M): CB 31.717 31.717 32.060 -0.343 RESID 68 (M): H 7.557 7.557 7.743 -0.186 RESID 69 (L): N 123.248 123.248 120.025 3.223 RESID 69 (L): C 178.454 178.454 178.940 -0.486 RESID 69 (L): CA 58.521 58.521 58.034 0.487 RESID 69 (L): CB 40.712 40.712 41.167 -0.455 RESID 69 (L): H 8.287 8.287 8.496 -0.209 RESID 70 (K): N 119.528 119.528 120.429 -0.901 RESID 70 (K): C 178.891 178.891 178.702 0.189 RESID 70 (K): CA 59.369 59.369 60.354 -0.985 RESID 70 (K): CB 30.800 30.800 32.315 -1.515 RESID 70 (K): H 8.306 8.306 8.397 -0.091 RESID 71 (E): N 119.059 119.059 117.948 1.111 RESID 71 (E): C 179.464 179.464 179.333 0.131 RESID 71 (E): CA 59.103 59.103 59.390 -0.287 RESID 71 (E): CB 28.395 28.395 29.567 -1.172 RESID 71 (E): H 8.163 8.163 7.967 0.196 RESID 72 (T): N 117.976 117.976 117.110 0.866 RESID 72 (T): C 175.916 175.916 176.303 -0.387 RESID 72 (T): CA 66.907 66.907 67.004 -0.097 RESID 72 (T): CB 68.163 68.163 68.479 -0.316 RESID 72 (T): H 7.794 7.794 7.762 0.032 RESID 73 (I): N 122.293 122.293 121.513 0.780 RESID 73 (I): C 176.844 176.844 177.467 -0.623 RESID 73 (I): CA 65.347 65.347 64.977 0.370 RESID 73 (I): CB 37.020 37.020 37.924 -0.904 RESID 73 (I): H 8.260 8.260 8.535 -0.275 RESID 74 (N): N 116.956 116.956 117.736 -0.780 RESID 74 (N): C 178.642 178.642 177.529 1.113 RESID 74 (N): CA 55.588 55.588 56.535 -0.947 RESID 74 (N): CB 37.023 37.023 38.438 -1.415 RESID 74 (N): H 8.165 8.165 8.515 -0.350 RESID 75 (E): N 122.128 122.128 120.137 1.991 RESID 75 (E): C 179.549 179.549 178.918 0.631 RESID 75 (E): CA 58.896 58.896 59.217 -0.321 RESID 75 (E): CB 28.408 28.408 29.316 -0.908 RESID 75 (E): H 7.915 7.915 7.869 0.046 RESID 76 (E): N 120.857 120.857 119.279 1.578 RESID 76 (E): C 179.419 179.419 178.552 0.867 RESID 76 (E): CA 57.647 57.647 58.377 -0.730 RESID 76 (E): CB 26.078 26.078 28.406 -2.328 RESID 76 (E): H 8.090 8.090 8.128 -0.038 RESID 77 (A): N 124.318 124.318 121.289 3.029 RESID 77 (A): C 178.886 178.886 179.571 -0.685 RESID 77 (A): CA 54.437 54.437 54.861 -0.423 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.931 0.315 RESID 78 (A): N 119.667 119.667 120.463 -0.796 RESID 78 (A): C 181.374 181.374 179.228 2.146 RESID 78 (A): CA 54.261 54.261 55.045 -0.784 RESID 78 (A): CB 16.777 16.777 18.205 -1.428 RESID 78 (A): H 7.439 7.439 7.687 -0.248 RESID 79 (E): N 121.472 121.472 119.724 1.748 RESID 79 (E): C 178.435 178.435 178.307 0.128 RESID 79 (E): CA 58.099 58.099 58.843 -0.744 RESID 79 (E): CB 28.086 28.086 29.790 -1.704 RESID 79 (E): H 7.696 7.696 7.595 0.101 RESID 80 (W): N 121.572 121.572 121.925 -0.353 RESID 80 (W): C 179.617 179.617 178.139 1.478 RESID 80 (W): CA 61.361 61.361 60.598 0.763 RESID 80 (W): CB 28.839 28.839 29.642 -0.803 RESID 80 (W): H 8.413 8.413 8.691 -0.278 RESID 81 (D): N 120.002 120.002 118.865 1.137 RESID 81 (D): C 178.558 178.558 178.423 0.135 RESID 81 (D): CA 57.136 57.136 56.907 0.229 RESID 81 (D): CB 38.951 38.951 40.433 -1.482 RESID 81 (D): H 8.161 8.161 8.125 0.036 RESID 82 (R): N 121.010 121.010 118.502 2.508 RESID 82 (R): C 178.218 178.218 178.522 -0.304 RESID 82 (R): CA 58.773 58.773 58.604 0.169 RESID 82 (R): CB 29.605 29.605 30.275 -0.670 RESID 82 (R): H 7.766 7.766 7.403 0.363 RESID 83 (L): N 117.107 117.107 117.350 -0.243 RESID 83 (L): C 176.303 176.303 176.775 -0.472 RESID 83 (L): CA 54.728 54.728 56.441 -1.713 RESID 83 (L): CB 41.570 41.570 42.448 -0.878 RESID 83 (L): H 7.525 7.525 7.744 -0.219 RESID 84 (H): N 117.358 117.358 115.422 1.936 RESID 84 (H): CA 52.667 52.667 52.681 -0.014 RESID 84 (H): CB 26.492 26.492 28.668 -2.176 RESID 84 (H): H 7.603 7.603 7.864 -0.261 RESID 85 (P): C 177.121 177.121 176.613 0.508 RESID 85 (P): CA 62.693 62.693 62.493 0.200 RESID 85 (P): CB 30.970 30.970 32.316 -1.346 RESID 86 (V): N 121.059 121.059 123.239 -2.180 RESID 86 (V): C 176.303 176.303 175.509 0.794 RESID 86 (V): CA 61.702 61.702 63.176 -1.474 RESID 86 (V): CB 31.957 31.957 32.286 -0.329 RESID 86 (V): H 8.126 8.126 8.278 -0.152 RESID 87 (H): N 125.415 125.415 125.712 -0.297 RESID 87 (H): CA 55.425 55.425 55.058 0.367 RESID 87 (H): CB 29.192 29.192 30.551 -1.359 RESID 87 (H): H 8.746 8.746 8.501 0.245 RESID 88 (A): N 127.648 127.648 128.447 -0.799 RESID 88 (A): C 177.480 177.480 177.871 -0.391 RESID 88 (A): CA 51.855 51.855 52.578 -0.723 RESID 88 (A): CB 18.400 18.400 19.506 -1.107 RESID 88 (A): H 8.377 8.377 8.462 -0.085 RESID 89 (G): N 109.302 109.302 108.654 0.648 RESID 89 (G): C 171.236 171.236 173.008 -1.772 RESID 89 (G): CA 43.948 43.948 44.294 -0.346 RESID 89 (G): H 7.929 7.929 8.146 -0.217 RESID 90 (P): C 176.953 176.953 175.985 0.968 RESID 90 (P): CA 62.511 62.511 62.418 0.093 RESID 90 (P): CB 31.228 31.228 32.308 -1.080 RESID 91 (I): N 122.181 122.181 122.090 0.091 RESID 91 (I): C 175.776 175.776 176.110 -0.334 RESID 91 (I): CA 59.711 59.711 59.749 -0.038 RESID 91 (I): CB 37.679 37.679 37.874 -0.195 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.559 0.187 RESID 92 (A): C 175.049 175.049 176.950 -1.901 RESID 92 (A): CA 50.054 50.054 50.915 -0.861 RESID 92 (A): CB 17.059 17.059 18.511 -1.452 RESID 92 (A): H 8.260 8.260 8.364 -0.104 RESID 93 (P): C 178.165 178.165 177.172 0.993 RESID 93 (P): CA 63.580 63.580 64.477 -0.897 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.671 8.604 RESID 94 (G): C 174.269 174.269 173.942 0.327 RESID 94 (G): CA 44.895 44.895 44.951 -0.056 RESID 94 (G): H 8.610 8.610 8.145 0.465 RESID 95 (Q): N 120.052 120.052 118.514 1.538 RESID 95 (Q): C 175.195 175.195 175.160 0.035 RESID 95 (Q): CA 54.175 54.175 54.164 0.011 RESID 95 (Q): CB 28.925 28.925 31.181 -2.256 RESID 95 (Q): H 7.785 7.785 7.894 -0.109 RESID 96 (M): N 121.572 121.572 120.408 1.164 RESID 96 (M): C 176.072 176.072 175.411 0.661 RESID 96 (M): CA 54.297 54.297 54.009 0.288 RESID 96 (M): CB 33.491 33.491 34.907 -1.416 RESID 96 (M): H 8.414 8.414 8.389 0.025 RESID 97 (R): N 123.907 123.907 125.780 -1.873 RESID 97 (R): C 174.875 174.875 175.617 -0.742 RESID 97 (R): CA 54.851 54.851 56.342 -1.491 RESID 97 (R): CB 29.102 29.102 30.703 -1.601 RESID 97 (R): H 8.664 8.664 8.473 0.191 RESID 98 (E): N 123.482 123.482 123.862 -0.380 RESID 98 (E): C 174.698 174.698 175.802 -1.104 RESID 98 (E): CA 53.830 53.830 55.234 -1.404 RESID 98 (E): CB 28.870 28.870 29.820 -0.950 RESID 98 (E): H 8.642 8.642 8.836 -0.194 RESID 99 (P): C 177.311 177.311 176.085 1.226 RESID 99 (P): CA 62.255 62.255 61.990 0.265 RESID 100 (R): N 122.208 122.208 121.401 0.807 RESID 100 (R): C 178.541 178.541 178.290 0.251 RESID 100 (R): CA 52.801 52.801 54.906 -2.105 RESID 100 (R): CB 29.642 29.642 32.652 -3.010 RESID 100 (R): H 9.697 9.697 8.597 1.100 RESID 101 (G): N 117.170 117.170 108.720 8.450 RESID 101 (G): C 176.082 176.082 176.048 0.034 RESID 101 (G): CA 48.020 48.020 47.516 0.504 RESID 101 (G): H 11.573 11.573 9.266 2.307 RESID 102 (S): N 115.094 115.094 115.591 -0.497 RESID 102 (S): C 176.937 176.937 175.909 1.028 RESID 102 (S): CA 60.434 60.434 61.264 -0.830 RESID 102 (S): CB 61.273 61.273 62.202 -0.929 RESID 102 (S): H 9.196 9.196 8.418 0.778 RESID 103 (D): N 123.328 123.328 123.744 -0.416 RESID 103 (D): C 179.792 179.792 178.105 1.687 RESID 103 (D): CA 56.436 56.436 57.100 -0.664 RESID 103 (D): CB 40.620 40.620 40.382 0.238 RESID 103 (D): H 7.310 7.310 7.341 -0.031 RESID 104 (I): N 126.102 126.102 119.020 7.082 RESID 104 (I): C 172.720 172.720 176.510 -3.790 RESID 104 (I): CA 65.307 65.307 64.001 1.306 RESID 104 (I): CB 35.733 35.733 37.431 -1.698 RESID 104 (I): H 7.372 7.372 7.446 -0.074 RESID 105 (A): N 112.554 112.554 118.243 -5.689 RESID 105 (A): C 177.247 177.247 177.569 -0.322 RESID 105 (A): CA 50.100 50.100 51.626 -1.526 RESID 105 (A): CB 17.583 17.583 19.127 -1.544 RESID 105 (A): H 6.904 6.904 7.543 -0.639 RESID 106 (G): N 102.538 102.538 106.753 -4.215 RESID 106 (G): C 173.806 173.806 175.459 -1.653 RESID 106 (G): CA 44.927 44.927 45.834 -0.907 RESID 106 (G): H 6.898 6.898 7.344 -0.446 RESID 107 (T): N 113.544 113.544 115.414 -1.870 RESID 107 (T): C 177.016 177.016 175.825 1.191 RESID 107 (T): CA 63.516 63.516 65.194 -1.678 RESID 107 (T): CB 68.163 68.163 68.884 -0.721 RESID 107 (T): H 8.163 8.163 7.836 0.327 RESID 108 (T): N 106.573 106.573 111.854 -5.281 RESID 108 (T): C 173.268 173.268 174.096 -0.828 RESID 108 (T): CA 60.605 60.605 61.593 -0.988 RESID 108 (T): CB 68.841 68.841 69.847 -1.006 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.109 -4.573 RESID 109 (S): C 174.094 174.094 173.488 0.606 RESID 109 (S): CA 53.701 53.701 56.730 -3.029 RESID 109 (S): CB 65.895 65.895 65.082 0.813 RESID 109 (S): H 7.060 7.060 7.797 -0.737 RESID 110 (T): N 113.004 113.004 114.698 -1.694 RESID 110 (T): C 175.876 175.876 175.542 0.334 RESID 110 (T): CA 59.162 59.162 60.624 -1.462 RESID 110 (T): CB 70.769 70.769 70.225 0.544 RESID 110 (T): H 8.787 8.787 8.368 0.419 RESID 111 (L): N 122.967 122.967 123.112 -0.145 RESID 111 (L): C 178.174 178.174 178.249 -0.075 RESID 111 (L): CA 56.860 56.860 57.923 -1.063 RESID 111 (L): CB 39.984 39.984 41.203 -1.219 RESID 111 (L): H 8.741 8.741 8.529 0.212 RESID 112 (Q): N 116.024 116.024 116.623 -0.599 RESID 112 (Q): C 179.694 179.694 178.787 0.907 RESID 112 (Q): CA 59.104 59.104 59.175 -0.071 RESID 112 (Q): CB 26.831 26.831 27.740 -0.909 RESID 112 (Q): H 8.081 8.081 8.710 -0.629 RESID 113 (E): N 121.141 121.141 119.665 1.476 RESID 113 (E): C 177.759 177.759 179.034 -1.275 RESID 113 (E): CA 58.358 58.358 59.301 -0.943 RESID 113 (E): CB 28.283 28.283 29.059 -0.776 RESID 113 (E): H 7.593 7.593 7.665 -0.072 RESID 114 (Q): N 118.198 118.198 119.382 -1.184 RESID 114 (Q): C 178.242 178.242 178.656 -0.414 RESID 114 (Q): CA 59.583 59.583 59.474 0.109 RESID 114 (Q): CB 26.944 26.944 28.944 -2.000 RESID 114 (Q): H 7.933 7.933 8.172 -0.239 RESID 115 (I): N 118.448 118.448 120.046 -1.598 RESID 115 (I): C 179.560 179.560 178.169 1.391 RESID 115 (I): CA 65.155 65.155 64.960 0.195 RESID 115 (I): CB 37.279 37.279 37.735 -0.456 RESID 115 (I): H 8.568 8.568 8.646 -0.078 RESID 116 (G): N 111.302 111.302 108.231 3.071 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.822 -0.051 RESID 116 (G): H 8.091 8.091 8.122 -0.031 RESID 117 (W): N 121.876 121.876 121.067 0.809 RESID 117 (W): C 178.942 178.942 178.201 0.741 RESID 117 (W): CA 61.621 61.621 58.763 2.858 RESID 117 (W): CB 26.857 26.857 29.496 -2.639 RESID 117 (W): H 8.199 8.199 7.828 0.371 RESID 118 (M): N 116.528 116.528 117.950 -1.422 RESID 118 (M): C 177.384 177.384 177.483 -0.099 RESID 118 (M): CA 59.275 59.275 57.756 1.519 RESID 118 (M): CB 33.959 33.959 32.447 1.512 RESID 118 (M): H 8.442 8.442 8.291 0.151 RESID 119 (T): N 105.036 105.036 112.018 -6.982 RESID 119 (T): C 173.698 173.698 174.416 -0.718 RESID 119 (T): CA 60.667 60.667 61.711 -1.044 RESID 119 (T): CB 69.513 69.513 69.478 0.035 RESID 119 (T): H 7.840 7.840 7.822 0.018 RESID 120 (H): N 123.828 123.828 121.378 2.450 RESID 120 (H): CA 56.865 56.865 56.966 -0.101 RESID 120 (H): CB 28.064 28.064 31.087 -3.022 RESID 120 (H): H 7.160 7.160 7.707 -0.547 RESID 121 (N): N 119.862 119.862 120.472 -0.610 RESID 121 (N): C 172.676 172.676 173.923 -1.247 RESID 121 (N): CA 48.832 48.832 51.347 -2.515 RESID 121 (N): CB 39.097 39.097 38.620 0.477 RESID 121 (N): H 7.310 7.310 7.752 -0.442 RESID 123 (P): C 177.534 177.534 176.320 1.214 RESID 123 (P): CA 63.741 63.741 63.254 0.487 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.242 0.683 RESID 124 (I): C 176.283 176.283 174.731 1.552 RESID 124 (I): CA 58.730 58.730 58.177 0.553 RESID 124 (I): CB 37.233 37.233 38.374 -1.141 RESID 124 (I): H 8.174 8.174 8.564 -0.390 RESID 125 (P): C 176.868 176.868 177.436 -0.568 RESID 125 (P): CA 62.385 62.385 61.986 0.399 RESID 125 (P): CB 27.782 27.782 29.806 -2.024 RESID 126 (V): N 116.272 116.272 118.723 -2.451 RESID 126 (V): C 176.584 176.584 177.270 -0.686 RESID 126 (V): CA 65.369 65.369 65.834 -0.465 RESID 126 (V): CB 29.835 29.835 30.772 -0.937 RESID 126 (V): H 8.968 8.968 8.042 0.926 RESID 127 (G): N 106.453 106.453 108.074 -1.621 RESID 127 (G): C 174.703 174.703 175.719 -1.016 RESID 127 (G): CA 46.759 46.759 47.287 -0.528 RESID 127 (G): H 7.649 7.649 8.540 -0.891 RESID 128 (E): N 121.659 121.659 121.880 -0.221 RESID 128 (E): C 179.564 179.564 178.792 0.772 RESID 128 (E): CA 57.803 57.803 59.180 -1.377 RESID 128 (E): CB 28.427 28.427 29.411 -0.984 RESID 128 (E): H 7.491 7.491 7.467 0.024 RESID 129 (I): N 121.519 121.519 119.947 1.572 RESID 129 (I): C 176.160 176.160 177.525 -1.365 RESID 129 (I): CA 64.796 64.796 63.296 1.500 RESID 129 (I): CB 37.048 37.048 36.446 0.602 RESID 129 (I): H 7.994 7.994 8.045 -0.051 RESID 130 (Y): N 117.160 117.160 120.080 -2.920 RESID 130 (Y): C 178.253 178.253 177.347 0.906 RESID 130 (Y): CA 55.169 55.169 60.253 -5.084 RESID 130 (Y): CB 35.832 35.832 37.782 -1.950 RESID 130 (Y): H 7.161 7.161 7.698 -0.537 RESID 131 (K): N 116.788 116.788 119.274 -2.486 RESID 131 (K): C 177.725 177.725 178.900 -1.175 RESID 131 (K): CA 59.987 59.987 59.746 0.241 RESID 131 (K): CB 31.065 31.065 32.143 -1.078 RESID 131 (K): H 7.892 7.892 7.789 0.103 RESID 132 (R): N 118.026 118.026 118.784 -0.758 RESID 132 (R): C 179.174 179.174 178.980 0.194 RESID 132 (R): CA 59.443 59.443 59.318 0.125 RESID 132 (R): CB 28.352 28.352 29.645 -1.293 RESID 132 (R): H 7.443 7.443 7.839 -0.396 RESID 133 (W): N 122.221 122.221 119.555 2.666 RESID 133 (W): C 178.412 178.412 178.944 -0.532 RESID 133 (W): CA 57.964 57.964 58.982 -1.018 RESID 133 (W): CB 28.473 28.473 28.293 0.180 RESID 133 (W): H 7.838 7.838 7.589 0.249 RESID 134 (I): N 119.651 119.651 120.015 -0.364 RESID 134 (I): C 178.206 178.206 178.276 -0.070 RESID 134 (I): CA 64.967 64.967 65.798 -0.831 RESID 134 (I): CB 36.899 36.899 37.470 -0.571 RESID 134 (I): H 8.356 8.356 7.919 0.437 RESID 135 (I): N 121.563 121.563 120.219 1.344 RESID 135 (I): C 178.458 178.458 178.071 0.387 RESID 135 (I): CA 65.746 65.746 65.541 0.205 RESID 135 (I): CB 36.587 36.587 37.656 -1.069 RESID 135 (I): H 8.721 8.721 8.108 0.613 RESID 136 (L): N 122.910 122.910 120.267 2.643 RESID 136 (L): C 180.667 180.667 179.267 1.400 RESID 136 (L): CA 58.362 58.362 58.776 -0.414 RESID 136 (L): CB 40.278 40.278 41.136 -0.858 RESID 136 (L): H 8.195 8.195 8.262 -0.067 RESID 137 (G): N 108.300 108.300 107.310 0.990 RESID 137 (G): C 175.559 175.559 176.286 -0.727 RESID 137 (G): CA 47.114 47.114 47.100 0.014 RESID 137 (G): H 8.104 8.104 8.085 0.019 RESID 138 (L): N 123.101 123.101 123.395 -0.294 RESID 138 (L): C 178.850 178.850 178.461 0.389 RESID 138 (L): CA 57.568 57.568 57.038 0.531 RESID 138 (L): CB 40.986 40.986 40.955 0.031 RESID 138 (L): H 9.333 9.333 8.288 1.045 RESID 139 (N): N 117.852 117.852 117.995 -0.143 RESID 139 (N): C 177.742 177.742 177.628 0.114 RESID 139 (N): CA 56.533 56.533 56.432 0.101 RESID 139 (N): CB 38.540 38.540 38.176 0.364 RESID 139 (N): H 8.600 8.600 8.332 0.268 RESID 140 (K): N 119.693 119.693 120.546 -0.853 RESID 140 (K): C 178.941 178.941 179.118 -0.177 RESID 140 (K): CA 59.532 59.532 59.399 0.133 RESID 140 (K): CB 31.590 31.590 32.378 -0.788 RESID 140 (K): H 7.498 7.498 7.547 -0.049 RESID 141 (I): N 120.496 120.496 119.716 0.780 RESID 141 (I): C 178.242 178.242 177.871 0.371 RESID 141 (I): CA 64.715 64.715 65.360 -0.645 RESID 141 (I): CB 37.361 37.361 38.132 -0.771 RESID 141 (I): H 7.830 7.830 7.908 -0.078 RESID 142 (V): N 118.907 118.907 119.139 -0.232 RESID 142 (V): C 178.837 178.837 177.925 0.912 RESID 142 (V): CA 65.073 65.073 65.811 -0.738 RESID 142 (V): CB 30.815 30.815 31.253 -0.438 RESID 142 (V): H 8.405 8.405 8.355 0.050 RESID 143 (R): N 118.053 118.053 119.588 -1.535 RESID 143 (R): C 177.905 177.905 177.932 -0.027 RESID 143 (R): CA 57.985 57.985 58.426 -0.441 RESID 143 (R): CB 29.022 29.022 29.685 -0.663 RESID 143 (R): H 7.497 7.497 8.065 -0.568 RESID 144 (M): N 117.938 117.938 117.314 0.624 RESID 144 (M): C 177.038 177.038 177.580 -0.542 RESID 144 (M): CA 57.002 57.002 57.307 -0.305 RESID 144 (M): CB 31.937 31.937 32.731 -0.794 RESID 144 (M): H 7.794 7.794 7.650 0.144 RESID 145 (Y): N 117.996 117.996 114.153 3.843 RESID 145 (Y): C 175.823 175.823 177.224 -1.401 RESID 145 (Y): CA 58.392 58.392 59.268 -0.876 RESID 145 (Y): CB 38.055 38.055 39.007 -0.952 RESID 145 (Y): H 7.957 7.957 8.147 -0.190 RESID 146 (S): N 117.703 117.703 115.159 2.544 RESID 146 (S): CA 55.843 55.843 60.638 -4.795 RESID 146 (S): CB 62.819 62.819 62.992 -0.173 RESID 146 (S): H 7.816 7.816 8.145 -0.329 RESID 147 (P): C 177.307 177.307 176.587 0.720 RESID 147 (P): CA 62.982 62.982 63.873 -0.891 RESID 147 (P): CB 31.105 31.105 31.931 -0.826 RESID 148 (T): N 114.189 114.189 110.542 3.647 RESID 148 (T): C 174.384 174.384 174.960 -0.576 RESID 148 (T): CA 61.754 61.754 61.938 -0.184 RESID 148 (T): CB 69.126 69.126 67.921 1.206 RESID 148 (T): H 8.243 8.243 7.844 0.399 RESID 149 (S): N 118.039 118.039 120.499 -2.460 RESID 149 (S): C 176.049 176.049 175.469 0.580 RESID 149 (S): CA 57.084 57.084 58.852 -1.768 RESID 149 (S): CB 63.773 63.773 64.066 -0.292 RESID 149 (S): H 8.209 8.209 8.127 0.082 RESID 150 (I): N 123.218 123.218 115.622 7.596 RESID 150 (I): C 175.838 175.838 177.047 -1.209 RESID 150 (I): CA 61.409 61.409 61.388 0.021 RESID 150 (I): CB 37.304 37.304 37.971 -0.667 RESID 150 (I): H 8.462 8.462 7.711 0.751 RESID 151 (L): N 120.025 120.025 120.818 -0.793 RESID 151 (L): C 177.716 177.716 177.805 -0.089 RESID 151 (L): CA 56.064 56.064 56.571 -0.507 RESID 151 (L): CB 40.557 40.557 41.654 -1.097 RESID 151 (L): H 7.571 7.571 7.677 -0.106 RESID 152 (D): N 116.908 116.908 116.666 0.242 RESID 152 (D): C 175.895 175.895 175.678 0.217 RESID 152 (D): CA 53.746 53.746 53.681 0.065 RESID 152 (D): CB 41.286 41.286 41.399 -0.113 RESID 152 (D): H 7.630 7.630 8.438 -0.808 RESID 153 (I): N 122.319 122.319 123.271 -0.952 RESID 153 (I): C 173.853 173.853 174.849 -0.996 RESID 153 (I): CA 59.638 59.638 61.035 -1.397 RESID 153 (I): CB 34.747 34.747 36.404 -1.657 RESID 153 (I): H 7.403 7.403 7.300 0.103 RESID 154 (R): N 124.387 124.387 126.233 -1.846 RESID 154 (R): C 175.827 175.827 175.168 0.659 RESID 154 (R): CA 53.765 53.765 53.723 0.042 RESID 154 (R): CB 31.680 31.680 32.495 -0.815 RESID 154 (R): H 8.139 8.139 7.847 0.292 RESID 155 (Q): N 127.249 127.249 125.327 1.922 RESID 155 (Q): C 177.138 177.138 176.308 0.830 RESID 155 (Q): CA 55.402 55.402 56.170 -0.768 RESID 155 (Q): CB 26.369 26.369 29.042 -2.673 RESID 155 (Q): H 7.672 7.672 7.682 -0.010 RESID 156 (G): N 116.938 116.938 113.587 3.351 RESID 156 (G): C 173.487 173.487 174.872 -1.385 RESID 156 (G): CA 44.636 44.636 43.385 1.251 RESID 156 (G): H 9.758 9.758 8.987 0.771 RESID 157 (P): C 177.032 177.032 176.980 0.052 RESID 157 (P): CA 65.230 65.230 64.668 0.562 RESID 157 (P): CB 29.734 29.734 31.973 -2.239 RESID 158 (K): N 115.461 115.461 115.487 -0.026 RESID 158 (K): C 175.647 175.647 175.792 -0.145 RESID 158 (K): CA 53.583 53.583 55.016 -1.433 RESID 158 (K): CB 31.253 31.253 32.571 -1.318 RESID 158 (K): H 8.450 8.450 8.120 0.330 RESID 159 (E): N 126.095 126.095 122.749 3.346 RESID 159 (E): C 174.613 174.613 174.761 -0.148 RESID 159 (E): CA 53.043 53.043 53.575 -0.532 RESID 159 (E): CB 30.960 30.960 30.272 0.688 RESID 159 (E): H 6.953 6.953 7.565 -0.612 RESID 160 (P): C 177.565 177.565 176.974 0.591 RESID 160 (P): CA 62.981 62.981 63.213 -0.232 RESID 160 (P): CB 31.564 31.564 32.139 -0.575 RESID 161 (F): N 128.287 128.287 124.510 3.777 RESID 161 (F): C 176.802 176.802 177.119 -0.317 RESID 161 (F): CA 62.535 62.535 61.810 0.725 RESID 161 (F): CB 38.448 38.448 39.813 -1.365 RESID 161 (F): H 9.394 9.394 9.112 0.282 RESID 162 (R): N 116.012 116.012 117.362 -1.350 RESID 162 (R): C 177.306 177.306 177.285 0.021 RESID 162 (R): CA 59.309 59.309 59.097 0.212 RESID 162 (R): CB 28.973 28.973 29.020 -0.047 RESID 162 (R): H 8.971 8.971 8.312 0.659 RESID 163 (D): N 119.311 119.311 120.532 -1.221 RESID 163 (D): C 178.200 178.200 177.587 0.613 RESID 163 (D): CA 56.674 56.674 56.646 0.028 RESID 163 (D): CB 39.404 39.404 40.885 -1.481 RESID 163 (D): H 6.904 6.904 7.749 -0.845 RESID 164 (Y): N 124.751 124.751 121.828 2.923 RESID 164 (Y): C 175.827 175.827 177.627 -1.800 RESID 164 (Y): CA 59.022 59.022 60.881 -1.859 RESID 164 (Y): CB 37.334 37.334 38.215 -0.881 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.971 1.480 RESID 165 (V): C 177.809 177.809 177.876 -0.067 RESID 165 (V): CA 65.890 65.890 66.814 -0.923 RESID 165 (V): CB 30.516 30.516 31.056 -0.540 RESID 165 (V): H 8.199 8.199 8.014 0.185 RESID 166 (D): N 117.911 117.911 119.656 -1.745 RESID 166 (D): C 178.810 178.810 178.748 0.062 RESID 166 (D): CA 57.211 57.211 57.387 -0.176 RESID 166 (D): CB 40.419 40.419 40.112 0.307 RESID 166 (D): H 7.436 7.436 7.789 -0.353 RESID 167 (R): N 119.417 119.417 120.314 -0.897 RESID 167 (R): C 178.956 178.956 178.276 0.680 RESID 167 (R): CA 59.500 59.500 58.635 0.865 RESID 167 (R): CB 29.748 29.748 29.742 0.006 RESID 167 (R): H 7.846 7.846 7.982 -0.136 RESID 168 (F): N 124.802 124.802 120.526 4.276 RESID 168 (F): C 177.173 177.173 177.036 0.137 RESID 168 (F): CA 61.738 61.738 62.198 -0.460 RESID 168 (F): CB 38.397 38.397 38.818 -0.421 RESID 168 (F): H 8.937 8.937 8.514 0.423 RESID 169 (Y): N 116.773 116.773 120.124 -3.351 RESID 169 (Y): C 178.933 178.933 177.482 1.451 RESID 169 (Y): CA 62.795 62.795 62.043 0.752 RESID 169 (Y): CB 36.463 36.463 38.500 -2.037 RESID 169 (Y): H 8.588 8.588 8.815 -0.227 RESID 170 (K): N 121.137 121.137 119.536 1.601 RESID 170 (K): C 179.460 179.460 179.021 0.439 RESID 170 (K): CA 59.469 59.469 59.980 -0.511 RESID 170 (K): CB 31.416 31.416 32.327 -0.911 RESID 170 (K): H 8.188 8.188 8.397 -0.209 RESID 171 (T): N 117.164 117.164 116.790 0.374 RESID 171 (T): C 175.757 175.757 176.385 -0.628 RESID 171 (T): CA 65.985 65.985 65.964 0.021 RESID 171 (T): CB 67.866 67.866 68.819 -0.952 RESID 171 (T): H 7.593 7.593 7.879 -0.286 RESID 172 (L): N 122.652 122.652 121.868 0.784 RESID 172 (L): C 178.272 178.272 178.131 0.141 RESID 172 (L): CA 57.093 57.093 57.782 -0.689 RESID 172 (L): CB 41.061 41.061 41.564 -0.503 RESID 172 (L): H 7.822 7.822 8.032 -0.210 RESID 173 (R): N 116.836 116.836 118.998 -2.162 RESID 173 (R): C 177.861 177.861 177.893 -0.032 RESID 173 (R): CA 57.454 57.454 57.865 -0.411 RESID 173 (R): CB 28.836 28.836 29.442 -0.606 RESID 173 (R): H 7.868 7.868 7.926 -0.058 RESID 174 (A): N 122.072 122.072 120.189 1.883 RESID 174 (A): C 178.754 178.754 177.279 1.475 RESID 174 (A): CA 53.140 53.140 52.216 0.924 RESID 174 (A): CB 17.696 17.696 18.980 -1.284 RESID 174 (A): H 7.502 7.502 7.350 0.152 RESID 175 (E): N 118.608 118.608 119.522 -0.914 RESID 175 (E): CA 56.862 56.862 55.473 1.389 RESID 175 (E): CB 29.061 29.061 30.456 -1.395 RESID 175 (E): H 7.891 7.891 7.392 0.499 RESID 176 (Q): C 176.010 176.010 174.316 1.694 RESID 176 (Q): CA 55.871 55.871 54.860 1.011 RESID 176 (Q): CB 27.612 27.612 27.111 0.501 RESID 177 (A): N 123.211 123.211 125.397 -2.186 RESID 177 (A): C 177.935 177.935 176.012 1.923 RESID 177 (A): CA 52.492 52.492 51.060 1.432 RESID 177 (A): CB 18.267 18.267 20.951 -2.684 RESID 177 (A): H 7.910 7.910 7.702 0.208 RESID 178 (S): N 114.405 114.405 114.671 -0.266 RESID 178 (S): C 174.829 174.829 176.184 -1.355 RESID 178 (S): CA 57.818 57.818 57.589 0.229 RESID 178 (S): CB 63.324 63.324 64.033 -0.709 RESID 178 (S): H 8.050 8.050 8.171 -0.121 RESID 179 (Q): N 121.601 121.601 122.896 -1.295 RESID 179 (Q): CA 56.477 56.477 58.718 -2.241 RESID 179 (Q): CB 28.612 28.612 28.535 0.077 RESID 179 (Q): H 8.387 8.387 8.840 -0.453 RESID 182 (K): C 177.038 177.038 178.874 -1.836 RESID 183 (N): N 119.440 119.440 119.013 0.427 RESID 183 (N): C 175.535 175.535 177.395 -1.860 RESID 183 (N): CA 53.510 53.510 56.710 -3.200 RESID 183 (N): CB 38.063 38.063 38.247 -0.184 RESID 183 (N): H 8.361 8.361 8.363 -0.002 RESID 184 (A): N 123.874 123.874 122.564 1.310 RESID 184 (A): C 178.395 178.395 179.253 -0.858 RESID 184 (A): CA 53.252 53.252 54.848 -1.596 RESID 184 (A): CB 18.013 18.013 18.309 -0.296 RESID 184 (A): H 8.113 8.113 7.667 0.446 RESID 185 (A): N 122.374 122.374 121.324 1.050 RESID 185 (A): C 179.011 179.011 179.407 -0.396 RESID 185 (A): CA 52.991 52.991 55.395 -2.405 RESID 185 (A): CB 17.509 17.509 18.422 -0.913 RESID 185 (A): H 8.228 8.228 7.910 0.318 RESID 186 (T): N 114.868 114.868 113.432 1.436 RESID 186 (T): C 175.524 175.524 176.339 -0.815 RESID 186 (T): CA 64.805 64.805 67.043 -2.239 RESID 186 (T): CB 68.599 68.599 69.031 -0.432 RESID 186 (T): H 8.065 8.065 8.006 0.059 RESID 187 (E): N 120.429 120.429 118.248 2.181 RESID 187 (E): C 177.966 177.966 177.573 0.393 RESID 187 (E): CA 59.121 59.121 58.703 0.418 RESID 187 (E): CB 28.388 28.388 29.893 -1.505 RESID 187 (E): H 8.501 8.501 8.232 0.269 RESID 188 (T): N 113.138 113.138 113.046 0.092 RESID 188 (T): C 176.432 176.432 175.621 0.811 RESID 188 (T): CA 64.518 64.518 63.420 1.098 RESID 188 (T): CB 68.412 68.412 70.341 -1.929 RESID 188 (T): H 7.655 7.655 8.064 -0.409 RESID 189 (L): N 123.675 123.675 124.650 -0.975 RESID 189 (L): C 177.464 177.464 179.060 -1.596 RESID 189 (L): CA 57.020 57.020 58.147 -1.127 RESID 189 (L): CB 41.061 41.061 41.186 -0.125 RESID 189 (L): H 7.774 7.774 7.997 -0.223 RESID 190 (L): N 119.986 119.986 120.837 -0.851 RESID 190 (L): C 180.380 180.380 178.011 2.369 RESID 190 (L): CA 57.020 57.020 57.770 -0.750 RESID 190 (L): CB 40.622 40.622 41.184 -0.562 RESID 190 (L): H 7.555 7.555 7.708 -0.153 RESID 191 (V): N 117.204 117.204 115.526 1.678 RESID 191 (V): C 177.419 177.419 178.701 -1.282 RESID 191 (V): CA 65.633 65.633 65.950 -0.317 RESID 191 (V): CB 30.956 30.956 31.726 -0.770 RESID 191 (V): H 7.362 7.362 7.436 -0.074 RESID 192 (Q): N 117.410 117.410 119.653 -2.243 RESID 192 (Q): C 177.688 177.688 177.124 0.564 RESID 192 (Q): CA 58.390 58.390 59.032 -0.642 RESID 192 (Q): CB 27.993 27.993 28.925 -0.932 RESID 192 (Q): H 7.833 7.833 8.427 -0.594 RESID 193 (N): N 115.828 115.828 115.128 0.700 RESID 193 (N): C 174.885 174.885 173.953 0.932 RESID 193 (N): CA 52.412 52.412 52.957 -0.545 RESID 193 (N): CB 37.762 37.762 39.306 -1.544 RESID 193 (N): H 7.754 7.754 8.364 -0.610 RESID 194 (A): N 124.973 124.973 122.718 2.255 RESID 194 (A): C 175.707 175.707 176.120 -0.413 RESID 194 (A): CA 51.299 51.299 51.981 -0.682 RESID 194 (A): CB 17.899 17.899 19.642 -1.743 RESID 194 (A): H 7.223 7.223 7.520 -0.297 RESID 195 (N): N 119.681 119.681 117.747 1.934 RESID 195 (N): C 172.979 172.979 175.292 -2.313 RESID 195 (N): CA 50.977 50.977 51.718 -0.741 RESID 195 (N): CB 34.826 34.826 37.251 -2.425 RESID 195 (N): H 8.998 8.998 8.253 0.745 RESID 196 (P): C 178.957 178.957 178.129 0.828 RESID 196 (P): CA 66.313 66.313 66.256 0.057 RESID 196 (P): CB 31.188 31.188 31.773 -0.585 RESID 197 (D): N 115.972 115.972 116.892 -0.920 RESID 197 (D): C 179.114 179.114 178.621 0.493 RESID 197 (D): CA 56.882 56.882 56.585 0.297 RESID 197 (D): CB 40.323 40.323 40.368 -0.045 RESID 197 (D): H 7.626 7.626 8.616 -0.990 RESID 198 (C): N 116.920 116.920 119.855 -2.935 RESID 198 (C): C 176.548 176.548 176.077 0.471 RESID 198 (C): CA 63.112 63.112 61.740 1.372 RESID 198 (C): CB 27.065 27.065 28.290 -1.225 RESID 198 (C): H 8.484 8.484 9.131 -0.647 RESID 199 (K): N 122.047 122.047 120.836 1.211 RESID 199 (K): C 178.115 178.115 178.449 -0.334 RESID 199 (K): CA 60.964 60.964 60.068 0.896 RESID 199 (K): CB 31.374 31.374 32.307 -0.933 RESID 199 (K): H 9.403 9.403 8.544 0.859 RESID 200 (T): N 113.368 113.368 112.702 0.666 RESID 200 (T): C 176.421 176.421 176.546 -0.125 RESID 200 (T): CA 66.219 66.219 65.772 0.447 RESID 200 (T): CB 68.305 68.305 68.424 -0.119 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.302 0.120 RESID 201 (I): CA 63.967 63.967 63.969 -0.002 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.379 -1.207 RESID 202 (L): C 180.658 180.658 178.948 1.710 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.589 0.775 RESID 203 (K): C 178.347 178.347 177.096 1.251 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.540 -1.836 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.314 -0.805 RESID 204 (A): C 178.811 178.811 177.565 1.246 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.396 -0.320 RESID 205 (L): N 118.566 118.566 120.935 -2.369 RESID 205 (L): C 178.468 178.468 177.599 0.869 RESID 205 (L): CA 55.890 55.890 54.779 1.111 RESID 205 (L): CB 41.396 41.396 43.089 -1.693 RESID 205 (L): H 7.325 7.325 7.195 0.130 RESID 206 (G): N 104.977 104.977 107.977 -3.000 RESID 206 (G): C 171.732 171.732 174.769 -3.037 RESID 206 (G): CA 43.912 43.912 44.478 -0.566 RESID 206 (G): H 7.392 7.392 8.376 -0.984 RESID 207 (P): C 178.103 178.103 177.603 0.500 RESID 207 (P): CA 63.017 63.017 63.916 -0.899 RESID 207 (P): CB 30.945 30.945 32.100 -1.155 RESID 208 (G): N 109.990 109.990 106.986 3.004 RESID 208 (G): C 174.548 174.548 173.568 0.980 RESID 208 (G): CA 44.911 44.911 44.441 0.471 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 125.364 -1.693 RESID 209 (A): C 177.737 177.737 177.370 0.367 RESID 209 (A): CA 52.003 52.003 52.050 -0.047 RESID 209 (A): CB 18.649 18.649 19.473 -0.824 RESID 209 (A): H 7.060 7.060 7.862 -0.802 RESID 210 (T): N 113.573 113.573 114.348 -0.775 RESID 210 (T): C 175.876 175.876 175.830 0.046 RESID 210 (T): CA 59.969 59.969 61.399 -1.430 RESID 210 (T): CB 70.921 70.921 70.311 0.610 RESID 210 (T): H 8.509 8.509 8.086 0.423 RESID 211 (L): N 122.818 122.818 124.023 -1.205 RESID 211 (L): C 179.156 179.156 178.557 0.599 RESID 211 (L): CA 57.717 57.717 58.541 -0.824 RESID 211 (L): CB 40.094 40.094 41.925 -1.831 RESID 211 (L): H 8.808 8.808 8.755 0.053 RESID 212 (E): N 117.954 117.954 118.763 -0.809 RESID 212 (E): C 179.562 179.562 178.719 0.843 RESID 212 (E): CA 59.912 59.912 59.856 0.056 RESID 212 (E): CB 28.175 28.175 29.328 -1.153 RESID 212 (E): H 8.486 8.486 8.833 -0.347 RESID 213 (E): N 120.923 120.923 119.304 1.619 RESID 213 (E): C 180.145 180.145 179.131 1.014 RESID 213 (E): CA 59.008 59.008 59.294 -0.286 RESID 213 (E): CB 28.702 28.702 29.602 -0.900 RESID 213 (E): H 7.686 7.686 7.583 0.103 RESID 214 (M): N 120.367 120.367 119.097 1.270 RESID 214 (M): C 177.479 177.479 178.377 -0.898 RESID 214 (M): CA 59.799 59.799 59.781 0.018 RESID 214 (M): CB 32.189 32.189 32.675 -0.486 RESID 214 (M): H 8.438 8.438 8.429 0.009 RESID 215 (M): N 117.265 117.265 119.271 -2.006 RESID 215 (M): C 179.727 179.727 178.145 1.582 RESID 215 (M): CA 58.940 58.940 58.738 0.202 RESID 215 (M): CB 31.807 31.807 32.064 -0.257 RESID 215 (M): H 8.680 8.680 8.425 0.255 RESID 216 (T): N 117.065 117.065 115.606 1.459 RESID 216 (T): C 176.723 176.723 177.158 -0.435 RESID 216 (T): CA 66.075 66.075 66.634 -0.559 RESID 216 (T): CB 68.120 68.120 68.455 -0.335 RESID 216 (T): H 8.238 8.238 7.976 0.262 RESID 217 (A): N 123.284 123.284 124.530 -1.246 RESID 217 (A): C 179.598 179.598 178.484 1.114 RESID 217 (A): CA 54.428 54.428 54.506 -0.078 RESID 217 (A): CB 18.026 18.026 18.479 -0.453 RESID 217 (A): H 7.900 7.900 8.109 -0.209 RESID 218 (C): N 111.318 111.318 116.274 -4.956 RESID 218 (C): C 175.569 175.569 173.917 1.652 RESID 218 (C): CA 59.945 59.945 58.422 1.523 RESID 218 (C): CB 27.627 27.627 28.265 -0.638 RESID 218 (C): H 7.318 7.318 7.678 -0.360 RESID 219 (Q): N 122.549 122.549 121.490 1.059 RESID 219 (Q): C 176.515 176.515 176.325 0.190 RESID 219 (Q): CA 57.863 57.863 57.264 0.599 RESID 219 (Q): CB 27.685 27.685 28.925 -1.240 RESID 219 (Q): H 7.437 7.437 7.394 0.043 RESID 220 (G): N 110.115 110.115 113.972 -3.857 RESID 220 (G): C 174.546 174.546 174.053 0.493 RESID 220 (G): CA 44.931 44.931 45.420 -0.489 RESID 220 (G): H 8.555 8.555 8.699 -0.144 N HA C CA CB H RESID 3 (V): -0.291 ----- -0.386 -1.825 -2.213 -0.184 RESID 4 (Q): 1.083 ----- 1.407 0.397 -0.263 -0.158 RESID 5 (N): 3.710 ----- 0.028 -2.683 -0.974 -0.032 RESID 6 (L): -3.547 ----- 1.339 -0.227 -1.536 -0.446 RESID 7 (Q): -1.604 ----- -0.086 0.334 -0.351 -0.441 RESID 8 (G): 0.769 ----- 0.028 -0.030 ----- 0.473 RESID 9 (Q): 1.033 ----- -0.477 -1.099 -0.510 -0.259 RESID 10 (M): -1.399 ----- -0.632 -0.221 -0.778 -0.187 RESID 11 (V): 3.475 ----- -0.019 0.977 -0.182 0.032 RESID 12 (H): 2.755 ----- ----- 2.723 1.387 0.607 RESID 13 (Q): 2.152 ----- -0.934 -0.554 1.180 -0.307 RESID 14 (A): -1.779 ----- 0.507 -0.533 -1.641 -0.259 RESID 15 (I): 0.599 ----- -0.884 -0.079 -1.282 -0.307 RESID 16 (S): -1.055 ----- 0.254 -1.095 0.181 -0.167 RESID 17 (P): ----- ----- 0.541 -0.453 -0.806 ----- RESID 18 (R): -0.486 ----- 0.621 -0.199 -0.208 -0.763 RESID 19 (T): 1.653 ----- -0.659 -1.138 -0.655 0.291 RESID 20 (L): -1.754 ----- 0.245 -0.500 -1.387 -0.553 RESID 21 (N): -1.300 ----- -0.131 -0.282 -0.506 0.173 RESID 22 (A): -0.885 ----- ----- -0.769 -0.731 -0.253 RESID 23 (W): ----- ----- -2.076 -1.841 -0.653 ----- RESID 24 (V): -1.510 ----- 0.776 1.390 -0.610 0.051 RESID 25 (K): -2.643 ----- 0.016 -0.933 -1.565 0.128 RESID 26 (V): ----- ----- -0.581 -1.117 ----- ----- RESID 27 (V): 1.378 ----- 0.921 -0.838 -0.881 -0.174 RESID 28 (E): 1.222 ----- -0.782 -0.393 -0.442 0.601 RESID 29 (E): -2.336 ----- -0.129 0.018 -0.221 -0.036 RESID 30 (K): -4.100 ----- 0.705 1.088 1.209 0.022 RESID 31 (A): 0.285 ----- -2.705 -1.813 -1.925 0.499 RESID 32 (F): -3.032 ----- 0.135 1.571 -1.602 -0.938 RESID 33 (S): -2.057 ----- -1.085 0.392 -1.573 -0.436 RESID 34 (P): ----- ----- 0.550 0.592 -0.838 ----- RESID 35 (E): -1.479 ----- -1.315 -0.505 -0.148 0.688 RESID 36 (V): -2.683 ----- -0.935 -1.465 -0.997 0.218 RESID 37 (I): -0.866 ----- 0.414 0.177 -1.521 -0.087 RESID 38 (P): ----- ----- 1.145 -0.972 -1.939 ----- RESID 39 (M): -0.174 ----- -1.006 0.171 -0.605 -0.501 RESID 40 (F): 0.022 ----- 1.657 -0.210 -1.199 -0.213 RESID 41 (S): -0.728 ----- -0.479 0.683 ----- 0.232 RESID 42 (A): -1.657 ----- 0.239 -0.184 -1.386 0.200 RESID 44 (S): -0.827 ----- 1.335 -0.803 -0.148 -0.254 RESID 45 (E): 3.583 ----- 1.179 -0.114 -1.604 0.030 RESID 46 (G): 4.055 ----- 0.274 0.432 ----- 0.761 RESID 47 (A): -4.309 ----- 1.205 0.712 -0.045 -0.030 RESID 48 (T): -6.373 ----- 0.110 -0.144 0.262 0.662 RESID 49 (P): ----- ----- -1.564 0.476 -1.828 ----- RESID 50 (Q): -0.835 ----- 1.108 0.704 0.039 0.394 RESID 51 (D): 0.315 ----- -0.831 -0.042 0.203 0.291 RESID 52 (L): 0.622 ----- 0.150 -0.398 -2.246 -0.262 RESID 53 (N): 0.746 ----- 0.732 -0.583 -2.184 0.201 RESID 54 (T): 2.094 ----- 0.538 -0.105 -1.023 0.303 RESID 55 (M): 1.063 ----- 0.621 1.877 0.328 0.017 RESID 56 (L): 1.165 ----- -0.632 0.230 -1.206 0.487 RESID 57 (N): -1.308 ----- -0.764 -1.187 -0.849 -0.231 RESID 58 (T): -3.672 ----- -0.810 -2.132 -0.308 -0.293 RESID 59 (V): 4.858 ----- -0.541 2.087 -0.456 -0.293 RESID 60 (G): 2.296 ----- -0.729 -2.381 ----- 0.715 RESID 61 (G): 1.060 ----- -1.389 -0.896 ----- -0.041 RESID 62 (H): -3.790 ----- ----- -0.191 0.482 0.661 RESID 63 (Q): -4.170 ----- 1.677 0.746 -1.139 0.359 RESID 64 (A): -1.464 ----- 1.617 -0.156 -1.059 0.224 RESID 65 (A): 1.633 ----- 0.249 -0.442 -0.944 -0.005 RESID 66 (M): -3.055 ----- 1.368 -2.807 -2.899 -0.170 RESID 67 (Q): 0.996 ----- -0.097 -0.743 -1.794 0.023 RESID 68 (M): 1.399 ----- 0.659 0.836 -0.343 -0.186 RESID 69 (L): 3.223 ----- -0.486 0.487 -0.455 -0.209 RESID 70 (K): -0.901 ----- 0.189 -0.985 -1.515 -0.091 RESID 71 (E): 1.111 ----- 0.131 -0.287 -1.172 0.196 RESID 72 (T): 0.866 ----- -0.387 -0.097 -0.316 0.032 RESID 73 (I): 0.780 ----- -0.623 0.370 -0.904 -0.275 RESID 74 (N): -0.780 ----- 1.113 -0.947 -1.415 -0.350 RESID 75 (E): 1.991 ----- 0.631 -0.321 -0.908 0.046 RESID 76 (E): 1.578 ----- 0.867 -0.730 -2.328 -0.038 RESID 77 (A): 3.029 ----- -0.685 -0.423 -1.337 0.315 RESID 78 (A): -0.796 ----- 2.146 -0.784 -1.428 -0.248 RESID 79 (E): 1.748 ----- 0.128 -0.744 -1.704 0.101 RESID 80 (W): -0.353 ----- 1.478 0.763 -0.803 -0.278 RESID 81 (D): 1.137 ----- 0.135 0.229 -1.482 0.036 RESID 82 (R): 2.508 ----- -0.304 0.169 -0.670 0.363 RESID 83 (L): -0.243 ----- -0.472 -1.713 -0.878 -0.219 RESID 84 (H): 1.936 ----- ----- -0.014 -2.176 -0.261 RESID 85 (P): ----- ----- 0.508 0.200 -1.346 ----- RESID 86 (V): -2.180 ----- 0.794 -1.474 -0.329 -0.152 RESID 87 (H): -0.297 ----- ----- 0.367 -1.359 0.245 RESID 88 (A): -0.799 ----- -0.391 -0.723 -1.107 -0.085 RESID 89 (G): 0.648 ----- -1.772 -0.346 ----- -0.217 RESID 90 (P): ----- ----- 0.968 0.093 -1.080 ----- RESID 91 (I): 0.091 ----- -0.334 -0.038 -0.195 0.039 RESID 92 (A): 0.187 ----- -1.901 -0.861 -1.452 -0.104 RESID 93 (P): ----- ----- 0.993 -0.897 -1.248 ----- RESID 94 (G): 8.604 ----- 0.327 -0.056 ----- 0.465 RESID 95 (Q): 1.538 ----- 0.035 0.011 -2.256 -0.109 RESID 96 (M): 1.164 ----- 0.661 0.288 -1.416 0.025 RESID 97 (R): -1.873 ----- -0.742 -1.491 -1.601 0.191 RESID 98 (E): -0.380 ----- -1.104 -1.404 -0.950 -0.194 RESID 99 (P): ----- ----- 1.226 0.265 ----- ----- RESID 100 (R): 0.807 ----- 0.251 -2.105 -3.010 1.100 RESID 101 (G): 8.450 ----- 0.034 0.504 ----- 2.307 RESID 102 (S): -0.497 ----- 1.028 -0.830 -0.929 0.778 RESID 103 (D): -0.416 ----- 1.687 -0.664 0.238 -0.031 RESID 104 (I): 7.082 ----- -3.790 1.306 -1.698 -0.074 RESID 105 (A): -5.689 ----- -0.322 -1.526 -1.544 -0.639 RESID 106 (G): -4.215 ----- -1.653 -0.907 ----- -0.446 RESID 107 (T): -1.870 ----- 1.191 -1.678 -0.721 0.327 RESID 108 (T): -5.281 ----- -0.828 -0.988 -1.006 -0.549 RESID 109 (S): -4.573 ----- 0.606 -3.029 0.813 -0.737 RESID 110 (T): -1.694 ----- 0.334 -1.462 0.544 0.419 RESID 111 (L): -0.145 ----- -0.075 -1.063 -1.219 0.212 RESID 112 (Q): -0.599 ----- 0.907 -0.071 -0.909 -0.629 RESID 113 (E): 1.476 ----- -1.275 -0.943 -0.776 -0.072 RESID 114 (Q): -1.184 ----- -0.414 0.109 -2.000 -0.239 RESID 115 (I): -1.598 ----- 1.391 0.195 -0.456 -0.078 RESID 116 (G): 3.071 ----- 0.454 -0.051 ----- -0.031 RESID 117 (W): 0.809 ----- 0.741 2.858 -2.639 0.371 RESID 118 (M): -1.422 ----- -0.099 1.519 1.512 0.151 RESID 119 (T): -6.982 ----- -0.718 -1.044 0.035 0.018 RESID 120 (H): 2.450 ----- ----- -0.101 -3.022 -0.547 RESID 121 (N): -0.610 ----- -1.247 -2.515 0.477 -0.442 RESID 123 (P): ----- ----- 1.214 0.487 -0.449 ----- RESID 124 (I): 0.683 ----- 1.552 0.553 -1.141 -0.390 RESID 125 (P): ----- ----- -0.568 0.399 -2.024 ----- RESID 126 (V): -2.451 ----- -0.686 -0.465 -0.937 0.926 RESID 127 (G): -1.621 ----- -1.016 -0.528 ----- -0.891 RESID 128 (E): -0.221 ----- 0.772 -1.377 -0.984 0.024 RESID 129 (I): 1.572 ----- -1.365 1.500 0.602 -0.051 RESID 130 (Y): -2.920 ----- 0.906 -5.084 -1.950 -0.537 RESID 131 (K): -2.486 ----- -1.175 0.241 -1.078 0.103 RESID 132 (R): -0.758 ----- 0.194 0.125 -1.293 -0.396 RESID 133 (W): 2.666 ----- -0.532 -1.018 0.180 0.249 RESID 134 (I): -0.364 ----- -0.070 -0.831 -0.571 0.437 RESID 135 (I): 1.344 ----- 0.387 0.205 -1.069 0.613 RESID 136 (L): 2.643 ----- 1.400 -0.414 -0.858 -0.067 RESID 137 (G): 0.990 ----- -0.727 0.014 ----- 0.019 RESID 138 (L): -0.294 ----- 0.389 0.531 0.031 1.045 RESID 139 (N): -0.143 ----- 0.114 0.101 0.364 0.268 RESID 140 (K): -0.853 ----- -0.177 0.133 -0.788 -0.049 RESID 141 (I): 0.780 ----- 0.371 -0.645 -0.771 -0.078 RESID 142 (V): -0.232 ----- 0.912 -0.738 -0.438 0.050 RESID 143 (R): -1.535 ----- -0.027 -0.441 -0.663 -0.568 RESID 144 (M): 0.624 ----- -0.542 -0.305 -0.794 0.144 RESID 145 (Y): 3.843 ----- -1.401 -0.876 -0.952 -0.190 RESID 146 (S): 2.544 ----- ----- -4.795 -0.173 -0.329 RESID 147 (P): ----- ----- 0.720 -0.891 -0.826 ----- RESID 148 (T): 3.647 ----- -0.576 -0.184 1.206 0.399 RESID 149 (S): -2.460 ----- 0.580 -1.768 -0.292 0.082 RESID 150 (I): 7.596 ----- -1.209 0.021 -0.667 0.751 RESID 151 (L): -0.793 ----- -0.089 -0.507 -1.097 -0.106 RESID 152 (D): 0.242 ----- 0.217 0.065 -0.113 -0.808 RESID 153 (I): -0.952 ----- -0.996 -1.397 -1.657 0.103 RESID 154 (R): -1.846 ----- 0.659 0.042 -0.815 0.292 RESID 155 (Q): 1.922 ----- 0.830 -0.768 -2.673 -0.010 RESID 156 (G): 3.351 ----- -1.385 1.251 ----- 0.771 RESID 157 (P): ----- ----- 0.052 0.562 -2.239 ----- RESID 158 (K): -0.026 ----- -0.145 -1.433 -1.318 0.330 RESID 159 (E): 3.346 ----- -0.148 -0.532 0.688 -0.612 RESID 160 (P): ----- ----- 0.591 -0.232 -0.575 ----- RESID 161 (F): 3.777 ----- -0.317 0.725 -1.365 0.282 RESID 162 (R): -1.350 ----- 0.021 0.212 -0.047 0.659 RESID 163 (D): -1.221 ----- 0.613 0.028 -1.481 -0.845 RESID 164 (Y): 2.923 ----- -1.800 -1.859 -0.881 -0.080 RESID 165 (V): 1.480 ----- -0.067 -0.923 -0.540 0.185 RESID 166 (D): -1.745 ----- 0.062 -0.176 0.307 -0.353 RESID 167 (R): -0.897 ----- 0.680 0.865 0.006 -0.136 RESID 168 (F): 4.276 ----- 0.137 -0.460 -0.421 0.423 RESID 169 (Y): -3.351 ----- 1.451 0.752 -2.037 -0.227 RESID 170 (K): 1.601 ----- 0.439 -0.511 -0.911 -0.209 RESID 171 (T): 0.374 ----- -0.628 0.021 -0.952 -0.286 RESID 172 (L): 0.784 ----- 0.141 -0.689 -0.503 -0.210 RESID 173 (R): -2.162 ----- -0.032 -0.411 -0.606 -0.058 RESID 174 (A): 1.883 ----- 1.475 0.924 -1.284 0.152 RESID 175 (E): -0.914 ----- ----- 1.389 -1.395 0.499 RESID 176 (Q): ----- ----- 1.694 1.011 0.501 ----- RESID 177 (A): -2.186 ----- 1.923 1.432 -2.684 0.208 RESID 178 (S): -0.266 ----- -1.355 0.229 -0.709 -0.121 RESID 179 (Q): -1.295 ----- ----- -2.241 0.077 -0.453 RESID 182 (K): ----- ----- -1.836 ----- ----- ----- RESID 183 (N): 0.427 ----- -1.860 -3.200 -0.184 -0.002 RESID 184 (A): 1.310 ----- -0.858 -1.596 -0.296 0.446 RESID 185 (A): 1.050 ----- -0.396 -2.405 -0.913 0.318 RESID 186 (T): 1.436 ----- -0.815 -2.239 -0.432 0.059 RESID 187 (E): 2.181 ----- 0.393 0.418 -1.505 0.269 RESID 188 (T): 0.092 ----- 0.811 1.098 -1.929 -0.409 RESID 189 (L): -0.975 ----- -1.596 -1.127 -0.125 -0.223 RESID 190 (L): -0.851 ----- 2.369 -0.750 -0.562 -0.153 RESID 191 (V): 1.678 ----- -1.282 -0.317 -0.770 -0.074 RESID 192 (Q): -2.243 ----- 0.564 -0.642 -0.932 -0.594 RESID 193 (N): 0.700 ----- 0.932 -0.545 -1.544 -0.610 RESID 194 (A): 2.255 ----- -0.413 -0.682 -1.743 -0.297 RESID 195 (N): 1.934 ----- -2.313 -0.741 -2.425 0.745 RESID 196 (P): ----- ----- 0.828 0.057 -0.585 ----- RESID 197 (D): -0.920 ----- 0.493 0.297 -0.045 -0.990 RESID 198 (C): -2.935 ----- 0.471 1.372 -1.225 -0.647 RESID 199 (K): 1.211 ----- -0.334 0.896 -0.933 0.859 RESID 200 (T): 0.666 ----- -0.125 0.447 -0.119 -0.188 RESID 201 (I): 0.994 ----- 0.120 -0.002 -0.587 -0.342 RESID 202 (L): -1.207 ----- 1.710 -0.622 -0.448 -0.081 RESID 203 (K): 0.775 ----- 1.251 0.346 -1.836 -0.062 RESID 204 (A): -0.805 ----- 1.246 1.204 -1.832 -0.320 RESID 205 (L): -2.369 ----- 0.869 1.111 -1.693 0.130 RESID 206 (G): -3.000 ----- -3.037 -0.566 ----- -0.984 RESID 207 (P): ----- ----- 0.500 -0.899 -1.155 ----- RESID 208 (G): 3.004 ----- 0.980 0.471 ----- 0.371 RESID 209 (A): -1.693 ----- 0.367 -0.047 -0.824 -0.802 RESID 210 (T): -0.775 ----- 0.046 -1.430 0.610 0.423 RESID 211 (L): -1.205 ----- 0.599 -0.824 -1.831 0.053 RESID 212 (E): -0.809 ----- 0.843 0.056 -1.153 -0.347 RESID 213 (E): 1.619 ----- 1.014 -0.286 -0.900 0.103 RESID 214 (M): 1.270 ----- -0.898 0.018 -0.486 0.009 RESID 215 (M): -2.006 ----- 1.582 0.202 -0.257 0.255 RESID 216 (T): 1.459 ----- -0.435 -0.559 -0.335 0.262 RESID 217 (A): -1.246 ----- 1.114 -0.078 -0.453 -0.209 RESID 218 (C): -4.956 ----- 1.652 1.523 -0.638 -0.360 RESID 219 (Q): 1.059 ----- 0.190 0.599 -1.240 0.043 RESID 220 (G): -3.857 ----- 0.493 -0.489 ----- -0.144 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 196 Average Difference: -0.037 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 206 Average Difference: -0.059 +/- 1.000 ppm DATA CS_STAT_INFO CA RMS: 1.123 ppm Count: 214 Average Difference: 0.320 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 196 Average Difference: 0.887 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 196 Average Difference: 0.002 +/- 0.433 ppm ############################################################################ For conformer 70: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.985 4.806 RESID 2 (I): C 175.063 175.063 174.658 0.405 RESID 2 (I): CA 60.065 60.065 59.731 0.334 RESID 2 (I): CB 36.867 36.867 41.211 -4.343 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.738 -0.384 RESID 3 (V): C 173.617 173.617 173.913 -0.296 RESID 3 (V): CA 58.823 58.823 60.656 -1.833 RESID 3 (V): CB 34.329 34.329 36.497 -2.168 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.803 0.678 RESID 4 (Q): C 176.888 176.888 175.861 1.027 RESID 4 (Q): CA 54.550 54.550 54.411 0.139 RESID 4 (Q): CB 29.830 29.830 30.632 -0.802 RESID 4 (Q): H 8.296 8.296 8.553 -0.257 RESID 5 (N): N 124.947 124.947 123.963 0.984 RESID 5 (N): C 177.119 177.119 177.099 0.020 RESID 5 (N): CA 50.735 50.735 54.176 -3.441 RESID 5 (N): CB 38.044 38.044 38.980 -0.937 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 122.063 -2.880 RESID 6 (L): C 178.117 178.117 176.772 1.345 RESID 6 (L): CA 56.988 56.988 57.230 -0.242 RESID 6 (L): CB 40.486 40.486 41.919 -1.433 RESID 6 (L): H 8.105 8.105 8.571 -0.466 RESID 7 (Q): N 116.388 116.388 117.967 -1.579 RESID 7 (Q): C 176.227 176.227 176.305 -0.078 RESID 7 (Q): CA 55.791 55.791 55.553 0.238 RESID 7 (Q): CB 27.704 27.704 28.230 -0.525 RESID 7 (Q): H 7.501 7.501 7.957 -0.456 RESID 8 (G): N 108.183 108.183 107.539 0.644 RESID 8 (G): C 174.173 174.173 173.933 0.240 RESID 8 (G): CA 45.064 45.064 45.127 -0.063 RESID 8 (G): H 8.026 8.026 7.559 0.467 RESID 9 (Q): N 120.487 120.487 119.454 1.033 RESID 9 (Q): C 175.131 175.131 175.460 -0.329 RESID 9 (Q): CA 53.886 53.886 55.084 -1.198 RESID 9 (Q): CB 28.735 28.735 29.409 -0.674 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.727 -1.517 RESID 10 (M): C 175.932 175.932 175.990 -0.058 RESID 10 (M): CA 53.785 53.785 54.429 -0.644 RESID 10 (M): CB 30.347 30.347 31.040 -0.693 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.043 -3.627 RESID 11 (V): C 174.205 174.205 174.255 -0.050 RESID 11 (V): CA 59.235 59.235 58.949 0.286 RESID 11 (V): CB 34.596 34.596 36.230 -1.635 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.175 -1.266 RESID 12 (H): CA 56.870 56.870 56.108 0.763 RESID 12 (H): CB 31.668 31.668 30.746 0.922 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.971 -0.889 RESID 13 (Q): C 173.720 173.720 173.726 -0.006 RESID 13 (Q): CA 53.626 53.626 54.067 -0.441 RESID 13 (Q): CB 31.475 31.475 30.875 0.600 RESID 13 (Q): H 7.896 7.896 7.733 0.163 RESID 14 (A): N 125.781 125.781 128.713 -2.932 RESID 14 (A): C 178.131 178.131 178.010 0.121 RESID 14 (A): CA 51.739 51.739 52.281 -0.541 RESID 14 (A): CB 18.009 18.009 19.591 -1.582 RESID 14 (A): H 8.247 8.247 8.344 -0.097 RESID 15 (I): N 121.877 121.877 122.223 -0.346 RESID 15 (I): C 174.650 174.650 176.511 -1.861 RESID 15 (I): CA 61.603 61.603 61.849 -0.246 RESID 15 (I): CB 37.613 37.613 38.287 -0.674 RESID 15 (I): H 8.202 8.202 8.465 -0.263 RESID 16 (S): N 123.697 123.697 122.486 1.211 RESID 16 (S): C 174.298 174.298 174.305 -0.007 RESID 16 (S): CA 55.836 55.836 56.707 -0.871 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.213 0.614 RESID 17 (P): CA 64.869 64.869 65.253 -0.384 RESID 17 (P): CB 31.142 31.142 31.853 -0.711 RESID 18 (R): N 116.504 116.504 116.528 -0.024 RESID 18 (R): C 179.351 179.351 178.675 0.676 RESID 18 (R): CA 58.833 58.833 58.976 -0.143 RESID 18 (R): CB 28.926 28.926 29.503 -0.577 RESID 18 (R): H 7.897 7.897 7.645 0.252 RESID 19 (T): N 119.908 119.908 118.787 1.121 RESID 19 (T): C 175.817 175.817 176.570 -0.753 RESID 19 (T): CA 65.762 65.762 66.882 -1.121 RESID 19 (T): CB 67.762 67.762 68.478 -0.716 RESID 19 (T): H 7.618 7.618 7.389 0.229 RESID 20 (L): N 121.346 121.346 121.308 0.038 RESID 20 (L): C 178.591 178.591 178.875 -0.284 RESID 20 (L): CA 57.830 57.830 58.606 -0.776 RESID 20 (L): CB 40.426 40.426 41.697 -1.271 RESID 20 (L): H 7.956 7.956 8.416 -0.460 RESID 21 (N): N 116.331 116.331 117.605 -1.274 RESID 21 (N): C 177.526 177.526 177.638 -0.112 RESID 21 (N): CA 55.679 55.679 56.592 -0.913 RESID 21 (N): CB 37.657 37.657 38.208 -0.551 RESID 21 (N): H 8.517 8.517 8.341 0.176 RESID 22 (A): N 122.526 122.526 123.750 -1.224 RESID 22 (A): CA 54.428 54.428 55.120 -0.692 RESID 22 (A): CB 17.409 17.409 18.131 -0.722 RESID 22 (A): H 7.702 7.702 8.047 -0.345 RESID 23 (W): C 175.906 175.906 178.118 -2.212 RESID 23 (W): CA 58.122 58.122 60.215 -2.092 RESID 23 (W): CB 29.341 29.341 29.890 -0.549 RESID 24 (V): N 118.480 118.480 118.425 0.055 RESID 24 (V): C 178.306 178.306 177.894 0.412 RESID 24 (V): CA 66.097 66.097 66.089 0.008 RESID 24 (V): CB 30.675 30.675 31.232 -0.557 RESID 24 (V): H 8.221 8.221 8.141 0.080 RESID 25 (K): N 118.035 118.035 121.502 -3.467 RESID 25 (K): C 178.704 178.704 178.665 0.039 RESID 25 (K): CA 58.386 58.386 59.427 -1.041 RESID 25 (K): CB 30.792 30.792 32.333 -1.541 RESID 25 (K): H 7.698 7.698 7.528 0.170 RESID 26 (V): C 177.469 177.469 177.828 -0.359 RESID 26 (V): CA 65.601 65.601 66.802 -1.200 RESID 27 (V): N 120.533 120.533 118.908 1.625 RESID 27 (V): C 179.017 179.017 177.795 1.222 RESID 27 (V): CA 65.302 65.302 66.166 -0.864 RESID 27 (V): CB 29.846 29.846 30.779 -0.933 RESID 27 (V): H 7.246 7.246 7.402 -0.156 RESID 28 (E): N 119.999 119.999 119.015 0.984 RESID 28 (E): C 178.548 178.548 179.208 -0.660 RESID 28 (E): CA 58.829 58.829 59.352 -0.523 RESID 28 (E): CB 28.996 28.996 29.554 -0.558 RESID 28 (E): H 8.163 8.163 7.580 0.583 RESID 29 (E): N 116.358 116.358 118.523 -2.165 RESID 29 (E): C 178.425 178.425 178.818 -0.393 RESID 29 (E): CA 58.042 58.042 58.129 -0.087 RESID 29 (E): CB 29.953 29.953 30.315 -0.362 RESID 29 (E): H 8.002 8.002 8.047 -0.045 RESID 30 (K): N 115.943 115.943 120.069 -4.126 RESID 30 (K): C 176.723 176.723 175.778 0.945 RESID 30 (K): CA 54.979 54.979 54.105 0.874 RESID 30 (K): CB 31.428 31.428 29.914 1.514 RESID 30 (K): H 8.310 8.310 8.331 -0.021 RESID 31 (A): N 123.665 123.665 123.638 0.027 RESID 31 (A): C 174.015 174.015 177.159 -3.144 RESID 31 (A): CA 52.642 52.642 54.766 -2.124 RESID 31 (A): CB 16.588 16.588 18.452 -1.864 RESID 31 (A): H 7.781 7.781 7.411 0.370 RESID 32 (F): N 113.862 113.862 113.967 -0.105 RESID 32 (F): C 174.661 174.661 174.240 0.421 RESID 32 (F): CA 57.609 57.609 54.820 2.789 RESID 32 (F): CB 36.578 36.578 38.152 -1.574 RESID 32 (F): H 7.179 7.179 7.495 -0.316 RESID 33 (S): N 114.864 114.864 120.053 -5.189 RESID 33 (S): C 173.330 173.330 174.484 -1.154 RESID 33 (S): CA 56.575 56.575 56.892 -0.316 RESID 33 (S): CB 62.710 62.710 62.469 0.241 RESID 33 (S): H 7.105 7.105 7.465 -0.360 RESID 34 (P): C 178.587 178.587 178.387 0.200 RESID 34 (P): CA 65.758 65.758 65.409 0.349 RESID 34 (P): CB 30.853 30.853 31.849 -0.996 RESID 35 (E): N 116.240 116.240 115.744 0.496 RESID 35 (E): C 177.344 177.344 178.515 -1.171 RESID 35 (E): CA 58.325 58.325 58.982 -0.657 RESID 35 (E): CB 28.896 28.896 28.601 0.295 RESID 35 (E): H 8.506 8.506 8.762 -0.256 RESID 36 (V): N 117.206 117.206 119.750 -2.544 RESID 36 (V): C 176.812 176.812 177.981 -1.169 RESID 36 (V): CA 64.643 64.643 66.163 -1.520 RESID 36 (V): CB 30.708 30.708 31.256 -0.548 RESID 36 (V): H 8.179 8.179 8.021 0.158 RESID 37 (I): N 119.576 119.576 120.524 -0.948 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.274 0.020 RESID 37 (I): CB 34.031 34.031 35.463 -1.432 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.866 1.342 RESID 38 (P): CA 64.991 64.991 66.042 -1.051 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.413 116.413 117.192 -0.779 RESID 39 (M): C 177.328 177.328 178.421 -1.093 RESID 39 (M): CA 57.774 57.774 57.811 -0.037 RESID 39 (M): CB 31.107 31.107 31.875 -0.768 RESID 39 (M): H 7.024 7.024 7.614 -0.590 RESID 40 (F): N 120.989 120.989 121.094 -0.105 RESID 40 (F): C 178.739 178.739 177.290 1.449 RESID 40 (F): CA 61.458 61.458 61.652 -0.194 RESID 40 (F): CB 37.571 37.571 38.816 -1.245 RESID 40 (F): H 8.736 8.736 8.880 -0.144 RESID 41 (S): N 114.834 114.834 114.606 0.228 RESID 41 (S): C 175.784 175.784 175.438 0.346 RESID 41 (S): CA 61.979 61.979 60.846 1.133 RESID 41 (S): H 8.329 8.329 8.007 0.322 RESID 42 (A): N 122.458 122.458 122.753 -0.295 RESID 42 (A): C 180.324 180.324 180.209 0.115 RESID 42 (A): CA 54.372 54.372 54.656 -0.284 RESID 42 (A): CB 17.418 17.418 18.879 -1.461 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.455 0.213 RESID 44 (S): C 174.789 174.789 174.240 0.549 RESID 44 (S): CA 57.032 57.032 57.082 -0.050 RESID 44 (S): CB 62.801 62.801 63.081 -0.280 RESID 44 (S): H 7.079 7.079 7.280 -0.201 RESID 45 (E): N 125.622 125.622 123.664 1.958 RESID 45 (E): C 178.227 178.227 177.666 0.561 RESID 45 (E): CA 57.752 57.752 57.545 0.207 RESID 45 (E): CB 28.288 28.288 29.533 -1.245 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.287 3.541 RESID 46 (G): C 174.318 174.318 173.760 0.558 RESID 46 (G): CA 45.438 45.438 45.262 0.176 RESID 46 (G): H 9.212 9.212 8.574 0.638 RESID 47 (A): N 120.284 120.284 124.910 -4.626 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 52.038 0.661 RESID 47 (A): CB 19.291 19.291 19.461 -0.170 RESID 47 (A): H 7.416 7.416 7.506 -0.090 RESID 48 (T): N 109.449 109.449 116.086 -6.637 RESID 48 (T): C 174.625 174.625 174.730 -0.105 RESID 48 (T): CA 59.499 59.499 60.191 -0.692 RESID 48 (T): CB 68.913 68.913 68.370 0.543 RESID 48 (T): H 8.718 8.718 8.087 0.631 RESID 49 (P): C 176.943 176.943 178.484 -1.541 RESID 49 (P): CA 66.751 66.751 66.337 0.414 RESID 49 (P): CB 29.736 29.736 31.663 -1.927 RESID 50 (Q): N 116.424 116.424 117.303 -0.879 RESID 50 (Q): C 178.919 178.919 177.986 0.933 RESID 50 (Q): CA 59.693 59.693 59.015 0.678 RESID 50 (Q): CB 28.084 28.084 27.998 0.086 RESID 50 (Q): H 8.342 8.342 8.244 0.098 RESID 51 (D): N 120.826 120.826 120.774 0.052 RESID 51 (D): C 178.224 178.224 179.036 -0.812 RESID 51 (D): CA 57.228 57.228 57.341 -0.113 RESID 51 (D): CB 40.617 40.617 40.474 0.143 RESID 51 (D): H 7.919 7.919 7.726 0.193 RESID 52 (L): N 120.317 120.317 119.896 0.421 RESID 52 (L): C 178.982 178.982 179.014 -0.032 RESID 52 (L): CA 57.690 57.690 58.071 -0.381 RESID 52 (L): CB 39.442 39.442 41.734 -2.292 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.441 0.722 RESID 53 (N): C 178.149 178.149 177.628 0.521 RESID 53 (N): CA 56.040 56.040 56.157 -0.117 RESID 53 (N): CB 36.716 36.716 38.469 -1.753 RESID 53 (N): H 8.595 8.595 8.381 0.214 RESID 54 (T): N 120.183 120.183 118.025 2.158 RESID 54 (T): C 177.093 177.093 176.851 0.242 RESID 54 (T): CA 66.747 66.747 66.848 -0.101 RESID 54 (T): CB 67.605 67.605 68.804 -1.199 RESID 54 (T): H 8.362 8.362 8.002 0.360 RESID 55 (M): N 120.374 120.374 120.283 0.091 RESID 55 (M): C 179.477 179.477 179.389 0.088 RESID 55 (M): CA 59.922 59.922 59.547 0.375 RESID 55 (M): CB 32.091 32.091 32.532 -0.441 RESID 55 (M): H 7.905 7.905 7.985 -0.080 RESID 56 (L): N 121.034 121.034 120.984 0.050 RESID 56 (L): C 178.977 178.977 179.094 -0.117 RESID 56 (L): CA 57.690 57.690 58.173 -0.483 RESID 56 (L): CB 40.223 40.223 41.411 -1.188 RESID 56 (L): H 8.525 8.525 8.056 0.469 RESID 57 (N): N 116.447 116.447 117.467 -1.020 RESID 57 (N): C 177.102 177.102 177.347 -0.245 RESID 57 (N): CA 54.773 54.773 56.330 -1.557 RESID 57 (N): CB 37.490 37.490 38.659 -1.169 RESID 57 (N): H 8.375 8.375 8.559 -0.184 RESID 58 (T): N 111.724 111.724 114.998 -3.274 RESID 58 (T): C 174.958 174.958 175.938 -0.980 RESID 58 (T): CA 63.653 63.653 65.284 -1.631 RESID 58 (T): CB 68.986 68.986 69.144 -0.158 RESID 58 (T): H 7.483 7.483 7.832 -0.349 RESID 59 (V): N 120.153 120.153 115.100 5.053 RESID 59 (V): C 175.994 175.994 177.007 -1.013 RESID 59 (V): CA 62.564 62.564 60.529 2.035 RESID 59 (V): CB 30.523 30.523 31.816 -1.293 RESID 59 (V): H 7.307 7.307 7.518 -0.211 RESID 60 (G): N 113.309 113.309 110.669 2.640 RESID 60 (G): C 174.472 174.472 175.311 -0.839 RESID 60 (G): CA 44.892 44.892 47.263 -2.371 RESID 60 (G): H 8.197 8.197 7.564 0.633 RESID 61 (G): N 108.981 108.981 108.487 0.494 RESID 61 (G): C 173.931 173.931 175.382 -1.451 RESID 61 (G): CA 44.938 44.938 46.009 -1.071 RESID 61 (G): H 8.205 8.205 8.393 -0.188 RESID 62 (H): N 119.423 119.423 122.184 -2.761 RESID 62 (H): CA 55.375 55.375 55.968 -0.592 RESID 62 (H): CB 28.338 28.338 27.721 0.617 RESID 62 (H): H 8.249 8.249 7.788 0.461 RESID 63 (Q): N 120.112 120.112 124.942 -4.830 RESID 63 (Q): C 178.619 178.619 177.501 1.118 RESID 63 (Q): CA 60.016 60.016 59.704 0.312 RESID 63 (Q): CB 27.470 27.470 28.950 -1.480 RESID 63 (Q): H 8.312 8.312 7.943 0.369 RESID 64 (A): N 122.070 122.070 121.828 0.242 RESID 64 (A): C 180.645 180.645 179.230 1.415 RESID 64 (A): CA 54.363 54.363 55.013 -0.650 RESID 64 (A): CB 16.830 16.830 18.091 -1.261 RESID 64 (A): H 8.646 8.646 8.410 0.236 RESID 65 (A): N 122.101 122.101 121.802 0.299 RESID 65 (A): C 179.165 179.165 179.231 -0.066 RESID 65 (A): CA 54.323 54.323 54.912 -0.589 RESID 65 (A): CB 17.403 17.403 18.416 -1.013 RESID 65 (A): H 7.938 7.938 8.228 -0.290 RESID 66 (M): N 115.922 115.922 118.939 -3.017 RESID 66 (M): C 179.437 179.437 178.044 1.393 RESID 66 (M): CA 56.210 56.210 58.994 -2.784 RESID 66 (M): CB 29.680 29.680 32.572 -2.892 RESID 66 (M): H 8.328 8.328 8.473 -0.145 RESID 67 (Q): N 120.598 120.598 119.334 1.264 RESID 67 (Q): C 178.374 178.374 178.201 0.173 RESID 67 (Q): CA 58.420 58.420 59.186 -0.766 RESID 67 (Q): CB 26.882 26.882 28.805 -1.923 RESID 67 (Q): H 8.174 8.174 8.228 -0.054 RESID 68 (M): N 119.693 119.693 118.705 0.988 RESID 68 (M): C 179.669 179.669 178.923 0.746 RESID 68 (M): CA 58.406 58.406 57.711 0.695 RESID 68 (M): CB 31.717 31.717 31.881 -0.164 RESID 68 (M): H 7.557 7.557 7.726 -0.169 RESID 69 (L): N 123.248 123.248 120.024 3.224 RESID 69 (L): C 178.454 178.454 178.928 -0.474 RESID 69 (L): CA 58.521 58.521 58.015 0.506 RESID 69 (L): CB 40.712 40.712 41.142 -0.430 RESID 69 (L): H 8.287 8.287 8.470 -0.183 RESID 70 (K): N 119.528 119.528 120.197 -0.669 RESID 70 (K): C 178.891 178.891 178.739 0.152 RESID 70 (K): CA 59.369 59.369 60.218 -0.849 RESID 70 (K): CB 30.800 30.800 32.258 -1.458 RESID 70 (K): H 8.306 8.306 8.350 -0.044 RESID 71 (E): N 119.059 119.059 117.747 1.312 RESID 71 (E): C 179.464 179.464 179.352 0.112 RESID 71 (E): CA 59.103 59.103 59.151 -0.048 RESID 71 (E): CB 28.395 28.395 29.187 -0.792 RESID 71 (E): H 8.163 8.163 7.931 0.232 RESID 72 (T): N 117.976 117.976 117.625 0.351 RESID 72 (T): C 175.916 175.916 176.445 -0.529 RESID 72 (T): CA 66.907 66.907 67.304 -0.397 RESID 72 (T): CB 68.163 68.163 68.742 -0.579 RESID 72 (T): H 7.794 7.794 7.720 0.074 RESID 73 (I): N 122.293 122.293 121.392 0.901 RESID 73 (I): C 176.844 176.844 177.596 -0.752 RESID 73 (I): CA 65.347 65.347 66.060 -0.713 RESID 73 (I): CB 37.020 37.020 37.898 -0.878 RESID 73 (I): H 8.260 8.260 8.512 -0.252 RESID 74 (N): N 116.956 116.956 117.626 -0.670 RESID 74 (N): C 178.642 178.642 177.428 1.214 RESID 74 (N): CA 55.588 55.588 56.539 -0.951 RESID 74 (N): CB 37.023 37.023 38.342 -1.319 RESID 74 (N): H 8.165 8.165 8.524 -0.359 RESID 75 (E): N 122.128 122.128 120.281 1.847 RESID 75 (E): C 179.549 179.549 178.623 0.926 RESID 75 (E): CA 58.896 58.896 59.323 -0.427 RESID 75 (E): CB 28.408 28.408 29.417 -1.009 RESID 75 (E): H 7.915 7.915 7.862 0.053 RESID 76 (E): N 120.857 120.857 118.743 2.114 RESID 76 (E): C 179.419 179.419 178.449 0.970 RESID 76 (E): CA 57.647 57.647 58.331 -0.684 RESID 76 (E): CB 26.078 26.078 28.379 -2.301 RESID 76 (E): H 8.090 8.090 8.094 -0.004 RESID 77 (A): N 124.318 124.318 121.289 3.029 RESID 77 (A): C 178.886 178.886 179.576 -0.690 RESID 77 (A): CA 54.437 54.437 54.871 -0.434 RESID 77 (A): CB 16.640 16.640 17.980 -1.340 RESID 77 (A): H 8.246 8.246 7.938 0.308 RESID 78 (A): N 119.667 119.667 120.154 -0.487 RESID 78 (A): C 181.374 181.374 180.223 1.151 RESID 78 (A): CA 54.261 54.261 54.661 -0.400 RESID 78 (A): CB 16.777 16.777 18.269 -1.492 RESID 78 (A): H 7.439 7.439 7.676 -0.237 RESID 79 (E): N 121.472 121.472 119.413 2.059 RESID 79 (E): C 178.435 178.435 178.343 0.092 RESID 79 (E): CA 58.099 58.099 58.845 -0.746 RESID 79 (E): CB 28.086 28.086 29.278 -1.192 RESID 79 (E): H 7.696 7.696 7.727 -0.031 RESID 80 (W): N 121.572 121.572 122.948 -1.376 RESID 80 (W): C 179.617 179.617 177.986 1.631 RESID 80 (W): CA 61.361 61.361 60.721 0.640 RESID 80 (W): CB 28.839 28.839 29.725 -0.886 RESID 80 (W): H 8.413 8.413 8.860 -0.447 RESID 81 (D): N 120.002 120.002 118.673 1.329 RESID 81 (D): C 178.558 178.558 178.379 0.179 RESID 81 (D): CA 57.136 57.136 56.882 0.254 RESID 81 (D): CB 38.951 38.951 40.383 -1.432 RESID 81 (D): H 8.161 8.161 8.178 -0.017 RESID 82 (R): N 121.010 121.010 118.677 2.333 RESID 82 (R): C 178.218 178.218 178.675 -0.457 RESID 82 (R): CA 58.773 58.773 58.235 0.538 RESID 82 (R): CB 29.605 29.605 30.016 -0.411 RESID 82 (R): H 7.766 7.766 7.400 0.366 RESID 83 (L): N 117.107 117.107 117.682 -0.575 RESID 83 (L): C 176.303 176.303 176.781 -0.478 RESID 83 (L): CA 54.728 54.728 56.463 -1.735 RESID 83 (L): CB 41.570 41.570 42.331 -0.761 RESID 83 (L): H 7.525 7.525 7.703 -0.178 RESID 84 (H): N 117.358 117.358 115.690 1.668 RESID 84 (H): CA 52.667 52.667 52.726 -0.059 RESID 84 (H): CB 26.492 26.492 28.799 -2.307 RESID 84 (H): H 7.603 7.603 7.736 -0.133 RESID 85 (P): C 177.121 177.121 176.637 0.484 RESID 85 (P): CA 62.693 62.693 62.456 0.236 RESID 85 (P): CB 30.970 30.970 32.281 -1.311 RESID 86 (V): N 121.059 121.059 119.988 1.071 RESID 86 (V): C 176.303 176.303 175.365 0.938 RESID 86 (V): CA 61.702 61.702 62.583 -0.881 RESID 86 (V): CB 31.957 31.957 32.194 -0.236 RESID 86 (V): H 8.126 8.126 8.249 -0.123 RESID 87 (H): N 125.415 125.415 125.416 -0.001 RESID 87 (H): CA 55.425 55.425 55.407 0.018 RESID 87 (H): CB 29.192 29.192 30.707 -1.515 RESID 87 (H): H 8.746 8.746 8.389 0.357 RESID 88 (A): N 127.648 127.648 128.329 -0.681 RESID 88 (A): C 177.480 177.480 177.884 -0.404 RESID 88 (A): CA 51.855 51.855 52.557 -0.702 RESID 88 (A): CB 18.400 18.400 19.480 -1.080 RESID 88 (A): H 8.377 8.377 8.438 -0.061 RESID 89 (G): N 109.302 109.302 109.146 0.156 RESID 89 (G): C 171.236 171.236 172.959 -1.723 RESID 89 (G): CA 43.948 43.948 44.053 -0.105 RESID 89 (G): H 7.929 7.929 8.224 -0.295 RESID 90 (P): C 176.953 176.953 176.296 0.657 RESID 90 (P): CA 62.511 62.511 62.476 0.035 RESID 90 (P): CB 31.228 31.228 32.447 -1.219 RESID 91 (I): N 122.181 122.181 122.083 0.098 RESID 91 (I): C 175.776 175.776 176.128 -0.352 RESID 91 (I): CA 59.711 59.711 59.760 -0.049 RESID 91 (I): CB 37.679 37.679 37.869 -0.190 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.601 0.145 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.923 -0.869 RESID 92 (A): CB 17.059 17.059 18.503 -1.444 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.185 0.980 RESID 93 (P): CA 63.580 63.580 64.456 -0.875 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.695 8.580 RESID 94 (G): C 174.269 174.269 173.937 0.332 RESID 94 (G): CA 44.895 44.895 44.937 -0.042 RESID 94 (G): H 8.610 8.610 8.132 0.478 RESID 95 (Q): N 120.052 120.052 118.557 1.495 RESID 95 (Q): C 175.195 175.195 175.142 0.053 RESID 95 (Q): CA 54.175 54.175 54.369 -0.194 RESID 95 (Q): CB 28.925 28.925 31.485 -2.560 RESID 95 (Q): H 7.785 7.785 7.885 -0.100 RESID 96 (M): N 121.572 121.572 120.264 1.308 RESID 96 (M): C 176.072 176.072 175.443 0.629 RESID 96 (M): CA 54.297 54.297 54.258 0.039 RESID 96 (M): CB 33.491 33.491 35.148 -1.657 RESID 96 (M): H 8.414 8.414 8.403 0.011 RESID 97 (R): N 123.907 123.907 126.826 -2.919 RESID 97 (R): C 174.875 174.875 175.829 -0.954 RESID 97 (R): CA 54.851 54.851 56.547 -1.696 RESID 97 (R): CB 29.102 29.102 31.461 -2.359 RESID 97 (R): H 8.664 8.664 8.582 0.082 RESID 98 (E): N 123.482 123.482 125.065 -1.583 RESID 98 (E): C 174.698 174.698 175.158 -0.460 RESID 98 (E): CA 53.830 53.830 54.865 -1.035 RESID 98 (E): CB 28.870 28.870 29.744 -0.873 RESID 98 (E): H 8.642 8.642 8.734 -0.092 RESID 99 (P): C 177.311 177.311 176.468 0.843 RESID 99 (P): CA 62.255 62.255 62.048 0.207 RESID 100 (R): N 122.208 122.208 120.492 1.716 RESID 100 (R): C 178.541 178.541 178.542 -0.001 RESID 100 (R): CA 52.801 52.801 55.152 -2.351 RESID 100 (R): CB 29.642 29.642 31.769 -2.127 RESID 100 (R): H 9.697 9.697 8.564 1.133 RESID 101 (G): N 117.170 117.170 109.253 7.917 RESID 101 (G): C 176.082 176.082 176.101 -0.019 RESID 101 (G): CA 48.020 48.020 47.385 0.635 RESID 101 (G): H 11.573 11.573 9.205 2.368 RESID 102 (S): N 115.094 115.094 115.567 -0.473 RESID 102 (S): C 176.937 176.937 175.822 1.115 RESID 102 (S): CA 60.434 60.434 61.144 -0.710 RESID 102 (S): CB 61.273 61.273 62.278 -1.005 RESID 102 (S): H 9.196 9.196 8.420 0.776 RESID 103 (D): N 123.328 123.328 123.796 -0.468 RESID 103 (D): C 179.792 179.792 178.079 1.713 RESID 103 (D): CA 56.436 56.436 57.047 -0.611 RESID 103 (D): CB 40.620 40.620 40.390 0.230 RESID 103 (D): H 7.310 7.310 7.355 -0.045 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.524 -3.804 RESID 104 (I): CA 65.307 65.307 64.019 1.288 RESID 104 (I): CB 35.733 35.733 37.456 -1.723 RESID 104 (I): H 7.372 7.372 7.466 -0.094 RESID 105 (A): N 112.554 112.554 118.252 -5.698 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.637 -1.537 RESID 105 (A): CB 17.583 17.583 19.133 -1.550 RESID 105 (A): H 6.904 6.904 7.559 -0.655 RESID 106 (G): N 102.538 102.538 106.870 -4.332 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.742 -0.815 RESID 106 (G): H 6.898 6.898 7.271 -0.373 RESID 107 (T): N 113.544 113.544 114.896 -1.352 RESID 107 (T): C 177.016 177.016 175.789 1.227 RESID 107 (T): CA 63.516 63.516 64.991 -1.475 RESID 107 (T): CB 68.163 68.163 68.909 -0.745 RESID 107 (T): H 8.163 8.163 7.930 0.233 RESID 108 (T): N 106.573 106.573 111.984 -5.411 RESID 108 (T): C 173.268 173.268 173.973 -0.705 RESID 108 (T): CA 60.605 60.605 61.745 -1.140 RESID 108 (T): CB 68.841 68.841 69.751 -0.909 RESID 108 (T): H 7.075 7.075 7.594 -0.519 RESID 109 (S): N 112.536 112.536 116.145 -3.609 RESID 109 (S): C 174.094 174.094 173.184 0.910 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.690 1.205 RESID 109 (S): H 7.060 7.060 7.918 -0.858 RESID 110 (T): N 113.004 113.004 116.830 -3.826 RESID 110 (T): C 175.876 175.876 175.448 0.428 RESID 110 (T): CA 59.162 59.162 61.644 -2.482 RESID 110 (T): CB 70.769 70.769 70.219 0.550 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.732 -2.765 RESID 111 (L): C 178.174 178.174 178.231 -0.057 RESID 111 (L): CA 56.860 56.860 58.109 -1.249 RESID 111 (L): CB 39.984 39.984 41.519 -1.534 RESID 111 (L): H 8.741 8.741 8.601 0.140 RESID 112 (Q): N 116.024 116.024 117.827 -1.803 RESID 112 (Q): C 179.694 179.694 177.918 1.776 RESID 112 (Q): CA 59.104 59.104 59.690 -0.586 RESID 112 (Q): CB 26.831 26.831 27.738 -0.907 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.630 2.511 RESID 113 (E): C 177.759 177.759 179.050 -1.291 RESID 113 (E): CA 58.358 58.358 59.341 -0.983 RESID 113 (E): CB 28.283 28.283 28.663 -0.380 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.587 -1.389 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.373 0.210 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.198 -0.265 RESID 115 (I): N 118.448 118.448 120.042 -1.594 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.962 0.193 RESID 115 (I): CB 37.279 37.279 37.739 -0.460 RESID 115 (I): H 8.568 8.568 8.639 -0.071 RESID 116 (G): N 111.302 111.302 107.987 3.315 RESID 116 (G): C 176.050 176.050 176.772 -0.722 RESID 116 (G): CA 46.771 46.771 46.916 -0.145 RESID 116 (G): H 8.091 8.091 8.215 -0.124 RESID 117 (W): N 121.876 121.876 123.455 -1.579 RESID 117 (W): C 178.942 178.942 178.247 0.695 RESID 117 (W): CA 61.621 61.621 59.690 1.931 RESID 117 (W): CB 26.857 26.857 29.306 -2.449 RESID 117 (W): H 8.199 8.199 8.043 0.156 RESID 118 (M): N 116.528 116.528 117.676 -1.148 RESID 118 (M): C 177.384 177.384 177.273 0.111 RESID 118 (M): CA 59.275 59.275 58.843 0.432 RESID 118 (M): CB 33.959 33.959 33.061 0.898 RESID 118 (M): H 8.442 8.442 8.352 0.090 RESID 119 (T): N 105.036 105.036 109.335 -4.299 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.667 60.667 61.497 -0.830 RESID 119 (T): CB 69.513 69.513 69.632 -0.119 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.735 0.093 RESID 120 (H): CA 56.865 56.865 57.155 -0.290 RESID 120 (H): CB 28.064 28.064 31.157 -3.093 RESID 120 (H): H 7.160 7.160 7.759 -0.599 RESID 121 (N): N 119.862 119.862 120.529 -0.667 RESID 121 (N): C 172.676 172.676 173.940 -1.264 RESID 121 (N): CA 48.832 48.832 51.218 -2.386 RESID 121 (N): CB 39.097 39.097 38.428 0.669 RESID 121 (N): H 7.310 7.310 7.706 -0.396 RESID 123 (P): C 177.534 177.534 176.299 1.235 RESID 123 (P): CA 63.741 63.741 63.265 0.476 RESID 123 (P): CB 31.775 31.775 32.223 -0.448 RESID 124 (I): N 122.925 122.925 122.358 0.567 RESID 124 (I): C 176.283 176.283 174.707 1.576 RESID 124 (I): CA 58.730 58.730 58.063 0.667 RESID 124 (I): CB 37.233 37.233 38.401 -1.168 RESID 124 (I): H 8.174 8.174 8.557 -0.383 RESID 125 (P): C 176.868 176.868 176.958 -0.090 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.044 -2.263 RESID 126 (V): N 116.272 116.272 119.098 -2.826 RESID 126 (V): C 176.584 176.584 177.221 -0.637 RESID 126 (V): CA 65.369 65.369 65.549 -0.180 RESID 126 (V): CB 29.835 29.835 30.665 -0.830 RESID 126 (V): H 8.968 8.968 8.049 0.919 RESID 127 (G): N 106.453 106.453 108.285 -1.832 RESID 127 (G): C 174.703 174.703 175.628 -0.925 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.051 -0.392 RESID 128 (E): C 179.564 179.564 178.786 0.778 RESID 128 (E): CA 57.803 57.803 58.968 -1.165 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.070 1.449 RESID 129 (I): C 176.160 176.160 177.310 -1.150 RESID 129 (I): CA 64.796 64.796 64.939 -0.143 RESID 129 (I): CB 37.048 37.048 37.544 -0.496 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.461 -2.301 RESID 130 (Y): C 178.253 178.253 177.084 1.169 RESID 130 (Y): CA 55.169 55.169 59.831 -4.662 RESID 130 (Y): CB 35.832 35.832 37.795 -1.963 RESID 130 (Y): H 7.161 7.161 7.628 -0.467 RESID 131 (K): N 116.788 116.788 119.500 -2.712 RESID 131 (K): C 177.725 177.725 178.570 -0.845 RESID 131 (K): CA 59.987 59.987 59.773 0.214 RESID 131 (K): CB 31.065 31.065 32.162 -1.097 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.652 -1.626 RESID 132 (R): C 179.174 179.174 178.752 0.422 RESID 132 (R): CA 59.443 59.443 59.576 -0.133 RESID 132 (R): CB 28.352 28.352 30.021 -1.669 RESID 132 (R): H 7.443 7.443 7.769 -0.326 RESID 133 (W): N 122.221 122.221 118.551 3.670 RESID 133 (W): C 178.412 178.412 178.939 -0.527 RESID 133 (W): CA 57.964 57.964 58.852 -0.888 RESID 133 (W): CB 28.473 28.473 28.589 -0.116 RESID 133 (W): H 7.838 7.838 7.537 0.301 RESID 134 (I): N 119.651 119.651 120.001 -0.350 RESID 134 (I): C 178.206 178.206 178.259 -0.053 RESID 134 (I): CA 64.967 64.967 65.778 -0.811 RESID 134 (I): CB 36.899 36.899 37.454 -0.555 RESID 134 (I): H 8.356 8.356 7.908 0.448 RESID 135 (I): N 121.563 121.563 120.013 1.550 RESID 135 (I): C 178.458 178.458 178.082 0.376 RESID 135 (I): CA 65.746 65.746 65.365 0.381 RESID 135 (I): CB 36.587 36.587 37.688 -1.101 RESID 135 (I): H 8.721 8.721 8.123 0.598 RESID 136 (L): N 122.910 122.910 120.915 1.995 RESID 136 (L): C 180.667 180.667 178.837 1.830 RESID 136 (L): CA 58.362 58.362 58.035 0.327 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.300 108.300 106.771 1.529 RESID 137 (G): C 175.559 175.559 176.131 -0.572 RESID 137 (G): CA 47.114 47.114 47.154 -0.040 RESID 137 (G): H 8.104 8.104 7.993 0.111 RESID 138 (L): N 123.101 123.101 122.554 0.547 RESID 138 (L): C 178.850 178.850 178.646 0.204 RESID 138 (L): CA 57.568 57.568 57.755 -0.187 RESID 138 (L): CB 40.986 40.986 41.590 -0.604 RESID 138 (L): H 9.333 9.333 8.328 1.005 RESID 139 (N): N 117.852 117.852 117.653 0.199 RESID 139 (N): C 177.742 177.742 177.368 0.374 RESID 139 (N): CA 56.533 56.533 56.527 0.006 RESID 139 (N): CB 38.540 38.540 38.354 0.186 RESID 139 (N): H 8.600 8.600 8.318 0.282 RESID 140 (K): N 119.693 119.693 120.547 -0.854 RESID 140 (K): C 178.941 178.941 179.065 -0.124 RESID 140 (K): CA 59.532 59.532 58.483 1.049 RESID 140 (K): CB 31.590 31.590 31.995 -0.406 RESID 140 (K): H 7.498 7.498 7.564 -0.066 RESID 141 (I): N 120.496 120.496 120.492 0.004 RESID 141 (I): C 178.242 178.242 177.534 0.708 RESID 141 (I): CA 64.715 64.715 65.554 -0.839 RESID 141 (I): CB 37.361 37.361 38.058 -0.697 RESID 141 (I): H 7.830 7.830 7.843 -0.013 RESID 142 (V): N 118.907 118.907 120.061 -1.154 RESID 142 (V): C 178.837 178.837 177.006 1.831 RESID 142 (V): CA 65.073 65.073 65.666 -0.593 RESID 142 (V): CB 30.815 30.815 31.999 -1.184 RESID 142 (V): H 8.405 8.405 8.162 0.243 RESID 143 (R): N 118.053 118.053 117.798 0.255 RESID 143 (R): C 177.905 177.905 178.264 -0.359 RESID 143 (R): CA 57.985 57.985 58.495 -0.510 RESID 143 (R): CB 29.022 29.022 30.431 -1.409 RESID 143 (R): H 7.497 7.497 8.029 -0.532 RESID 144 (M): N 117.938 117.938 117.428 0.510 RESID 144 (M): C 177.038 177.038 176.957 0.081 RESID 144 (M): CA 57.002 57.002 57.432 -0.430 RESID 144 (M): CB 31.937 31.937 33.681 -1.744 RESID 144 (M): H 7.794 7.794 7.760 0.034 RESID 145 (Y): N 117.996 117.996 118.430 -0.434 RESID 145 (Y): C 175.823 175.823 174.515 1.308 RESID 145 (Y): CA 58.392 58.392 60.196 -1.804 RESID 145 (Y): CB 38.055 38.055 37.174 0.881 RESID 145 (Y): H 7.957 7.957 8.238 -0.281 RESID 146 (S): N 117.703 117.703 115.692 2.011 RESID 146 (S): CA 55.843 55.843 55.391 0.452 RESID 146 (S): CB 62.819 62.819 63.849 -1.030 RESID 146 (S): H 7.816 7.816 7.869 -0.053 RESID 147 (P): C 177.307 177.307 176.039 1.268 RESID 147 (P): CA 62.982 62.982 62.560 0.422 RESID 147 (P): CB 31.105 31.105 32.471 -1.366 RESID 148 (T): N 114.189 114.189 117.327 -3.138 RESID 148 (T): C 174.384 174.384 173.721 0.663 RESID 148 (T): CA 61.754 61.754 62.058 -0.304 RESID 148 (T): CB 69.126 69.126 69.314 -0.188 RESID 148 (T): H 8.243 8.243 8.251 -0.008 RESID 149 (S): N 118.039 118.039 119.683 -1.644 RESID 149 (S): C 176.049 176.049 173.679 2.370 RESID 149 (S): CA 57.084 57.084 57.249 -0.165 RESID 149 (S): CB 63.773 63.773 64.961 -1.188 RESID 149 (S): H 8.209 8.209 8.263 -0.054 RESID 150 (I): N 123.218 123.218 116.385 6.833 RESID 150 (I): C 175.838 175.838 175.955 -0.117 RESID 150 (I): CA 61.409 61.409 62.759 -1.350 RESID 150 (I): CB 37.304 37.304 37.182 0.122 RESID 150 (I): H 8.462 8.462 8.624 -0.162 RESID 151 (L): N 120.025 120.025 122.088 -2.063 RESID 151 (L): C 177.716 177.716 176.890 0.826 RESID 151 (L): CA 56.064 56.064 57.377 -1.313 RESID 151 (L): CB 40.557 40.557 41.050 -0.493 RESID 151 (L): H 7.571 7.571 7.918 -0.347 RESID 152 (D): N 116.908 116.908 112.836 4.072 RESID 152 (D): C 175.895 175.895 175.702 0.193 RESID 152 (D): CA 53.746 53.746 53.130 0.616 RESID 152 (D): CB 41.286 41.286 40.111 1.175 RESID 152 (D): H 7.630 7.630 8.322 -0.692 RESID 153 (I): N 122.319 122.319 123.895 -1.576 RESID 153 (I): C 173.853 173.853 174.786 -0.933 RESID 153 (I): CA 59.638 59.638 60.883 -1.245 RESID 153 (I): CB 34.747 34.747 35.790 -1.043 RESID 153 (I): H 7.403 7.403 7.629 -0.226 RESID 154 (R): N 124.387 124.387 126.028 -1.641 RESID 154 (R): C 175.827 175.827 175.119 0.708 RESID 154 (R): CA 53.765 53.765 53.954 -0.189 RESID 154 (R): CB 31.680 31.680 32.694 -1.014 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 125.441 1.808 RESID 155 (Q): C 177.138 177.138 176.281 0.857 RESID 155 (Q): CA 55.402 55.402 56.182 -0.780 RESID 155 (Q): CB 26.369 26.369 29.020 -2.651 RESID 155 (Q): H 7.672 7.672 7.664 0.008 RESID 156 (G): N 116.938 116.938 113.552 3.386 RESID 156 (G): C 173.487 173.487 174.876 -1.389 RESID 156 (G): CA 44.636 44.636 43.373 1.264 RESID 156 (G): H 9.758 9.758 8.913 0.845 RESID 157 (P): C 177.032 177.032 177.528 -0.496 RESID 157 (P): CA 65.230 65.230 64.689 0.541 RESID 157 (P): CB 29.734 29.734 32.157 -2.423 RESID 158 (K): N 115.461 115.461 116.986 -1.525 RESID 158 (K): C 175.647 175.647 175.799 -0.152 RESID 158 (K): CA 53.583 53.583 55.262 -1.679 RESID 158 (K): CB 31.253 31.253 33.162 -1.909 RESID 158 (K): H 8.450 8.450 8.014 0.436 RESID 159 (E): N 126.095 126.095 121.416 4.679 RESID 159 (E): C 174.613 174.613 174.859 -0.246 RESID 159 (E): CA 53.043 53.043 53.672 -0.629 RESID 159 (E): CB 30.960 30.960 30.349 0.611 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.967 0.598 RESID 160 (P): CA 62.981 62.981 63.219 -0.239 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.872 3.415 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.535 62.535 62.402 0.133 RESID 161 (F): CB 38.448 38.448 39.761 -1.313 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.494 -1.482 RESID 162 (R): C 177.306 177.306 177.819 -0.513 RESID 162 (R): CA 59.309 59.309 59.115 0.193 RESID 162 (R): CB 28.973 28.973 29.020 -0.047 RESID 162 (R): H 8.971 8.971 8.277 0.694 RESID 163 (D): N 119.311 119.311 120.238 -0.927 RESID 163 (D): C 178.200 178.200 177.697 0.503 RESID 163 (D): CA 56.674 56.674 56.529 0.145 RESID 163 (D): CB 39.404 39.404 40.767 -1.363 RESID 163 (D): H 6.904 6.904 7.728 -0.824 RESID 164 (Y): N 124.751 124.751 121.809 2.942 RESID 164 (Y): C 175.827 175.827 177.613 -1.786 RESID 164 (Y): CA 59.022 59.022 60.885 -1.863 RESID 164 (Y): CB 37.334 37.334 38.215 -0.881 RESID 164 (Y): H 7.530 7.530 7.607 -0.077 RESID 165 (V): N 120.451 120.451 118.887 1.564 RESID 165 (V): C 177.809 177.809 177.710 0.099 RESID 165 (V): CA 65.890 65.890 66.812 -0.923 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.980 0.219 RESID 166 (D): N 117.911 117.911 119.449 -1.538 RESID 166 (D): C 178.810 178.810 178.603 0.207 RESID 166 (D): CA 57.211 57.211 57.398 -0.187 RESID 166 (D): CB 40.419 40.419 40.593 -0.174 RESID 166 (D): H 7.436 7.436 7.764 -0.328 RESID 167 (R): N 119.417 119.417 119.475 -0.058 RESID 167 (R): C 178.956 178.956 178.679 0.277 RESID 167 (R): CA 59.500 59.500 58.974 0.526 RESID 167 (R): CB 29.748 29.748 29.808 -0.060 RESID 167 (R): H 7.846 7.846 7.926 -0.080 RESID 168 (F): N 124.802 124.802 121.505 3.297 RESID 168 (F): C 177.173 177.173 177.067 0.106 RESID 168 (F): CA 61.738 61.738 61.880 -0.142 RESID 168 (F): CB 38.397 38.397 38.752 -0.354 RESID 168 (F): H 8.937 8.937 8.569 0.368 RESID 169 (Y): N 116.773 116.773 119.525 -2.752 RESID 169 (Y): C 178.933 178.933 177.332 1.601 RESID 169 (Y): CA 62.795 62.795 61.786 1.009 RESID 169 (Y): CB 36.463 36.463 38.591 -2.128 RESID 169 (Y): H 8.588 8.588 8.709 -0.121 RESID 170 (K): N 121.137 121.137 119.598 1.539 RESID 170 (K): C 179.460 179.460 178.969 0.491 RESID 170 (K): CA 59.469 59.469 59.864 -0.394 RESID 170 (K): CB 31.416 31.416 32.318 -0.902 RESID 170 (K): H 8.188 8.188 8.341 -0.153 RESID 171 (T): N 117.164 117.164 116.300 0.864 RESID 171 (T): C 175.757 175.757 176.544 -0.787 RESID 171 (T): CA 65.985 65.985 66.142 -0.157 RESID 171 (T): CB 67.866 67.866 68.640 -0.774 RESID 171 (T): H 7.593 7.593 7.857 -0.264 RESID 172 (L): N 122.652 122.652 122.376 0.276 RESID 172 (L): C 178.272 178.272 177.698 0.574 RESID 172 (L): CA 57.093 57.093 57.562 -0.469 RESID 172 (L): CB 41.061 41.061 41.402 -0.341 RESID 172 (L): H 7.822 7.822 8.015 -0.194 RESID 173 (R): N 116.836 116.836 118.017 -1.181 RESID 173 (R): C 177.861 177.861 177.608 0.253 RESID 173 (R): CA 57.454 57.454 58.298 -0.844 RESID 173 (R): CB 28.836 28.836 29.710 -0.874 RESID 173 (R): H 7.868 7.868 7.890 -0.022 RESID 174 (A): N 122.072 122.072 119.188 2.884 RESID 174 (A): C 178.754 178.754 177.258 1.496 RESID 174 (A): CA 53.140 53.140 52.293 0.847 RESID 174 (A): CB 17.696 17.696 19.102 -1.406 RESID 174 (A): H 7.502 7.502 7.247 0.255 RESID 175 (E): N 118.608 118.608 119.427 -0.819 RESID 175 (E): CA 56.862 56.862 55.543 1.319 RESID 175 (E): CB 29.061 29.061 30.540 -1.479 RESID 175 (E): H 7.891 7.891 7.351 0.540 RESID 176 (Q): C 176.010 176.010 174.657 1.353 RESID 176 (Q): CA 55.871 55.871 54.787 1.084 RESID 176 (Q): CB 27.612 27.612 26.937 0.675 RESID 177 (A): N 123.211 123.211 125.194 -1.983 RESID 177 (A): C 177.935 177.935 175.787 2.148 RESID 177 (A): CA 52.492 52.492 50.735 1.757 RESID 177 (A): CB 18.267 18.267 21.288 -3.021 RESID 177 (A): H 7.910 7.910 7.789 0.121 RESID 178 (S): N 114.405 114.405 114.662 -0.257 RESID 178 (S): C 174.829 174.829 176.333 -1.504 RESID 178 (S): CA 57.818 57.818 58.376 -0.558 RESID 178 (S): CB 63.324 63.324 64.331 -1.007 RESID 178 (S): H 8.050 8.050 8.434 -0.384 RESID 179 (Q): N 121.601 121.601 123.170 -1.569 RESID 179 (Q): CA 56.477 56.477 59.434 -2.957 RESID 179 (Q): CB 28.612 28.612 28.674 -0.062 RESID 179 (Q): H 8.387 8.387 9.072 -0.685 RESID 182 (K): C 177.038 177.038 178.783 -1.745 RESID 183 (N): N 119.440 119.440 118.895 0.545 RESID 183 (N): C 175.535 175.535 177.092 -1.557 RESID 183 (N): CA 53.510 53.510 56.058 -2.548 RESID 183 (N): CB 38.063 38.063 38.281 -0.218 RESID 183 (N): H 8.361 8.361 8.296 0.065 RESID 184 (A): N 123.874 123.874 122.112 1.762 RESID 184 (A): C 178.395 178.395 179.449 -1.054 RESID 184 (A): CA 53.252 53.252 55.081 -1.829 RESID 184 (A): CB 18.013 18.013 18.281 -0.268 RESID 184 (A): H 8.113 8.113 7.611 0.502 RESID 185 (A): N 122.374 122.374 121.244 1.130 RESID 185 (A): C 179.011 179.011 179.392 -0.381 RESID 185 (A): CA 52.991 52.991 55.582 -2.591 RESID 185 (A): CB 17.509 17.509 18.438 -0.929 RESID 185 (A): H 8.228 8.228 7.843 0.385 RESID 186 (T): N 114.868 114.868 111.387 3.481 RESID 186 (T): C 175.524 175.524 176.600 -1.076 RESID 186 (T): CA 64.805 64.805 65.915 -1.110 RESID 186 (T): CB 68.599 68.599 68.821 -0.222 RESID 186 (T): H 8.065 8.065 8.011 0.054 RESID 187 (E): N 120.429 120.429 121.067 -0.638 RESID 187 (E): C 177.966 177.966 177.775 0.191 RESID 187 (E): CA 59.121 59.121 58.606 0.515 RESID 187 (E): CB 28.388 28.388 30.293 -1.905 RESID 187 (E): H 8.501 8.501 8.157 0.344 RESID 188 (T): N 113.138 113.138 109.983 3.155 RESID 188 (T): C 176.432 176.432 175.876 0.556 RESID 188 (T): CA 64.518 64.518 63.375 1.143 RESID 188 (T): CB 68.412 68.412 70.458 -2.046 RESID 188 (T): H 7.655 7.655 8.183 -0.528 RESID 189 (L): N 123.675 123.675 124.820 -1.145 RESID 189 (L): C 177.464 177.464 177.717 -0.253 RESID 189 (L): CA 57.020 57.020 57.957 -0.937 RESID 189 (L): CB 41.061 41.061 41.753 -0.692 RESID 189 (L): H 7.774 7.774 7.780 -0.006 RESID 190 (L): N 119.986 119.986 119.363 0.623 RESID 190 (L): C 180.380 180.380 177.868 2.512 RESID 190 (L): CA 57.020 57.020 57.342 -0.322 RESID 190 (L): CB 40.622 40.622 41.244 -0.622 RESID 190 (L): H 7.555 7.555 7.628 -0.073 RESID 191 (V): N 117.204 117.204 114.644 2.560 RESID 191 (V): C 177.419 177.419 178.820 -1.401 RESID 191 (V): CA 65.633 65.633 65.385 0.248 RESID 191 (V): CB 30.956 30.956 31.706 -0.750 RESID 191 (V): H 7.362 7.362 7.443 -0.081 RESID 192 (Q): N 117.410 117.410 121.344 -3.934 RESID 192 (Q): C 177.688 177.688 177.694 -0.006 RESID 192 (Q): CA 58.390 58.390 58.566 -0.176 RESID 192 (Q): CB 27.993 27.993 28.629 -0.636 RESID 192 (Q): H 7.833 7.833 8.570 -0.737 RESID 193 (N): N 115.828 115.828 115.249 0.579 RESID 193 (N): C 174.885 174.885 173.960 0.925 RESID 193 (N): CA 52.412 52.412 52.782 -0.371 RESID 193 (N): CB 37.762 37.762 39.206 -1.444 RESID 193 (N): H 7.754 7.754 8.431 -0.677 RESID 194 (A): N 124.973 124.973 122.630 2.343 RESID 194 (A): C 175.707 175.707 176.784 -1.077 RESID 194 (A): CA 51.299 51.299 51.932 -0.633 RESID 194 (A): CB 17.899 17.899 19.617 -1.718 RESID 194 (A): H 7.223 7.223 7.472 -0.249 RESID 195 (N): N 119.681 119.681 119.730 -0.049 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.222 -1.246 RESID 195 (N): CB 34.826 34.826 37.658 -2.832 RESID 195 (N): H 8.998 8.998 8.268 0.730 RESID 196 (P): C 178.957 178.957 178.179 0.778 RESID 196 (P): CA 66.313 66.313 66.036 0.277 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.252 -0.280 RESID 197 (D): C 179.114 179.114 178.271 0.843 RESID 197 (D): CA 56.882 56.882 56.291 0.591 RESID 197 (D): CB 40.323 40.323 40.740 -0.417 RESID 197 (D): H 7.626 7.626 9.172 -1.546 RESID 198 (C): N 116.920 116.920 120.010 -3.090 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.542 1.570 RESID 198 (C): CB 27.065 27.065 27.721 -0.656 RESID 198 (C): H 8.484 8.484 8.007 0.477 RESID 199 (K): N 122.047 122.047 121.165 0.882 RESID 199 (K): C 178.115 178.115 178.575 -0.460 RESID 199 (K): CA 60.964 60.964 60.106 0.858 RESID 199 (K): CB 31.374 31.374 32.384 -1.010 RESID 199 (K): H 9.403 9.403 8.597 0.806 RESID 200 (T): N 113.368 113.368 112.646 0.722 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.419 -1.247 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.416 0.948 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.906 0.391 RESID 203 (K): CB 30.704 30.704 32.574 -1.870 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.033 -0.524 RESID 204 (A): C 178.811 178.811 177.609 1.202 RESID 204 (A): CA 52.929 52.929 51.782 1.147 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.220 -1.654 RESID 205 (L): C 178.468 178.468 177.506 0.962 RESID 205 (L): CA 55.890 55.890 54.099 1.791 RESID 205 (L): CB 41.396 41.396 42.810 -1.414 RESID 205 (L): H 7.325 7.325 7.182 0.143 RESID 206 (G): N 104.977 104.977 107.509 -2.532 RESID 206 (G): C 171.732 171.732 175.024 -3.292 RESID 206 (G): CA 43.912 43.912 44.285 -0.374 RESID 206 (G): H 7.392 7.392 8.394 -1.002 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.981 3.009 RESID 208 (G): C 174.548 174.548 173.577 0.971 RESID 208 (G): CA 44.911 44.911 44.445 0.466 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 124.741 -1.070 RESID 209 (A): C 177.737 177.737 177.206 0.531 RESID 209 (A): CA 52.003 52.003 52.532 -0.529 RESID 209 (A): CB 18.649 18.649 19.291 -0.642 RESID 209 (A): H 7.060 7.060 7.850 -0.790 RESID 210 (T): N 113.573 113.573 118.677 -5.104 RESID 210 (T): C 175.876 175.876 175.896 -0.020 RESID 210 (T): CA 59.969 59.969 61.252 -1.283 RESID 210 (T): CB 70.921 70.921 70.084 0.837 RESID 210 (T): H 8.509 8.509 7.789 0.720 RESID 211 (L): N 122.818 122.818 125.782 -2.964 RESID 211 (L): C 179.156 179.156 178.375 0.781 RESID 211 (L): CA 57.717 57.717 58.360 -0.643 RESID 211 (L): CB 40.094 40.094 41.512 -1.418 RESID 211 (L): H 8.808 8.808 8.731 0.077 RESID 212 (E): N 117.954 117.954 118.407 -0.453 RESID 212 (E): C 179.562 179.562 179.000 0.562 RESID 212 (E): CA 59.912 59.912 60.102 -0.190 RESID 212 (E): CB 28.175 28.175 28.847 -0.672 RESID 212 (E): H 8.486 8.486 8.948 -0.462 RESID 213 (E): N 120.923 120.923 119.156 1.767 RESID 213 (E): C 180.145 180.145 179.221 0.924 RESID 213 (E): CA 59.008 59.008 59.347 -0.339 RESID 213 (E): CB 28.702 28.702 29.328 -0.625 RESID 213 (E): H 7.686 7.686 7.445 0.241 RESID 214 (M): N 120.367 120.367 119.096 1.271 RESID 214 (M): C 177.479 177.479 178.404 -0.925 RESID 214 (M): CA 59.799 59.799 59.763 0.036 RESID 214 (M): CB 32.189 32.189 32.683 -0.494 RESID 214 (M): H 8.438 8.438 8.437 0.001 RESID 215 (M): N 117.265 117.265 119.317 -2.052 RESID 215 (M): C 179.727 179.727 178.155 1.572 RESID 215 (M): CA 58.940 58.940 58.580 0.360 RESID 215 (M): CB 31.807 31.807 32.105 -0.298 RESID 215 (M): H 8.680 8.680 8.405 0.275 RESID 216 (T): N 117.065 117.065 114.934 2.131 RESID 216 (T): C 176.723 176.723 177.259 -0.536 RESID 216 (T): CA 66.075 66.075 66.566 -0.491 RESID 216 (T): CB 68.120 68.120 68.615 -0.495 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.444 -0.015 RESID 217 (A): CB 18.026 18.026 18.526 -0.500 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.313 -4.995 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.885 2.060 RESID 218 (C): CB 27.627 27.627 28.193 -0.566 RESID 218 (C): H 7.318 7.318 7.662 -0.344 RESID 219 (Q): N 122.549 122.549 121.568 0.981 RESID 219 (Q): C 176.515 176.515 176.310 0.205 RESID 219 (Q): CA 57.863 57.863 57.308 0.555 RESID 219 (Q): CB 27.685 27.685 28.907 -1.222 RESID 219 (Q): H 7.437 7.437 7.430 0.007 RESID 220 (G): N 110.115 110.115 114.001 -3.886 RESID 220 (G): C 174.546 174.546 174.051 0.495 RESID 220 (G): CA 44.931 44.931 45.419 -0.488 RESID 220 (G): H 8.555 8.555 8.701 -0.146 N HA C CA CB H RESID 3 (V): -0.384 ----- -0.296 -1.833 -2.168 -0.108 RESID 4 (Q): 0.678 ----- 1.027 0.139 -0.802 -0.257 RESID 5 (N): 0.984 ----- 0.020 -3.441 -0.937 0.035 RESID 6 (L): -2.880 ----- 1.345 -0.242 -1.433 -0.466 RESID 7 (Q): -1.579 ----- -0.078 0.238 -0.525 -0.456 RESID 8 (G): 0.644 ----- 0.240 -0.063 ----- 0.467 RESID 9 (Q): 1.033 ----- -0.329 -1.198 -0.674 -0.184 RESID 10 (M): -1.517 ----- -0.058 -0.644 -0.693 -0.216 RESID 11 (V): -3.627 ----- -0.050 0.286 -1.635 0.047 RESID 12 (H): -1.266 ----- ----- 0.763 0.922 0.139 RESID 13 (Q): -0.889 ----- -0.006 -0.441 0.600 0.163 RESID 14 (A): -2.932 ----- 0.121 -0.541 -1.582 -0.097 RESID 15 (I): -0.346 ----- -1.861 -0.246 -0.674 -0.263 RESID 16 (S): 1.211 ----- -0.007 -0.871 -1.185 -0.023 RESID 17 (P): ----- ----- 0.614 -0.384 -0.711 ----- RESID 18 (R): -0.024 ----- 0.676 -0.143 -0.577 0.252 RESID 19 (T): 1.121 ----- -0.753 -1.121 -0.716 0.229 RESID 20 (L): 0.038 ----- -0.284 -0.776 -1.271 -0.460 RESID 21 (N): -1.274 ----- -0.112 -0.913 -0.551 0.176 RESID 22 (A): -1.224 ----- ----- -0.692 -0.722 -0.345 RESID 23 (W): ----- ----- -2.212 -2.092 -0.549 ----- RESID 24 (V): 0.055 ----- 0.412 0.008 -0.557 0.080 RESID 25 (K): -3.467 ----- 0.039 -1.041 -1.541 0.170 RESID 26 (V): ----- ----- -0.359 -1.200 ----- ----- RESID 27 (V): 1.625 ----- 1.222 -0.864 -0.933 -0.156 RESID 28 (E): 0.984 ----- -0.660 -0.523 -0.558 0.583 RESID 29 (E): -2.165 ----- -0.393 -0.087 -0.362 -0.045 RESID 30 (K): -4.126 ----- 0.945 0.874 1.514 -0.021 RESID 31 (A): 0.027 ----- -3.144 -2.124 -1.864 0.370 RESID 32 (F): -0.105 ----- 0.421 2.789 -1.574 -0.316 RESID 33 (S): -5.189 ----- -1.154 -0.316 0.241 -0.360 RESID 34 (P): ----- ----- 0.200 0.349 -0.996 ----- RESID 35 (E): 0.496 ----- -1.171 -0.657 0.295 -0.256 RESID 36 (V): -2.544 ----- -1.169 -1.520 -0.548 0.158 RESID 37 (I): -0.948 ----- 0.402 0.020 -1.432 -0.089 RESID 38 (P): ----- ----- 1.342 -1.051 -1.762 ----- RESID 39 (M): -0.779 ----- -1.093 -0.037 -0.768 -0.590 RESID 40 (F): -0.105 ----- 1.449 -0.194 -1.245 -0.144 RESID 41 (S): 0.228 ----- 0.346 1.133 ----- 0.322 RESID 42 (A): -0.295 ----- 0.115 -0.284 -1.461 0.273 RESID 44 (S): 0.213 ----- 0.549 -0.050 -0.280 -0.201 RESID 45 (E): 1.958 ----- 0.561 0.207 -1.245 -0.176 RESID 46 (G): 3.541 ----- 0.558 0.176 ----- 0.638 RESID 47 (A): -4.626 ----- 1.204 0.661 -0.170 -0.090 RESID 48 (T): -6.637 ----- -0.105 -0.692 0.543 0.631 RESID 49 (P): ----- ----- -1.541 0.414 -1.927 ----- RESID 50 (Q): -0.879 ----- 0.933 0.678 0.086 0.098 RESID 51 (D): 0.052 ----- -0.812 -0.113 0.143 0.193 RESID 52 (L): 0.421 ----- -0.032 -0.381 -2.292 -0.273 RESID 53 (N): 0.722 ----- 0.521 -0.117 -1.753 0.214 RESID 54 (T): 2.158 ----- 0.242 -0.101 -1.199 0.360 RESID 55 (M): 0.091 ----- 0.088 0.375 -0.441 -0.080 RESID 56 (L): 0.050 ----- -0.117 -0.483 -1.188 0.469 RESID 57 (N): -1.020 ----- -0.245 -1.557 -1.169 -0.184 RESID 58 (T): -3.274 ----- -0.980 -1.631 -0.158 -0.349 RESID 59 (V): 5.053 ----- -1.013 2.035 -1.293 -0.211 RESID 60 (G): 2.640 ----- -0.839 -2.371 ----- 0.633 RESID 61 (G): 0.494 ----- -1.451 -1.071 ----- -0.188 RESID 62 (H): -2.761 ----- ----- -0.592 0.617 0.461 RESID 63 (Q): -4.830 ----- 1.118 0.312 -1.480 0.369 RESID 64 (A): 0.242 ----- 1.415 -0.650 -1.261 0.236 RESID 65 (A): 0.299 ----- -0.066 -0.589 -1.013 -0.290 RESID 66 (M): -3.017 ----- 1.393 -2.784 -2.892 -0.145 RESID 67 (Q): 1.264 ----- 0.173 -0.766 -1.923 -0.054 RESID 68 (M): 0.988 ----- 0.746 0.695 -0.164 -0.169 RESID 69 (L): 3.224 ----- -0.474 0.506 -0.430 -0.183 RESID 70 (K): -0.669 ----- 0.152 -0.849 -1.458 -0.044 RESID 71 (E): 1.312 ----- 0.112 -0.048 -0.792 0.232 RESID 72 (T): 0.351 ----- -0.529 -0.397 -0.579 0.074 RESID 73 (I): 0.901 ----- -0.752 -0.713 -0.878 -0.252 RESID 74 (N): -0.670 ----- 1.214 -0.951 -1.319 -0.359 RESID 75 (E): 1.847 ----- 0.926 -0.427 -1.009 0.053 RESID 76 (E): 2.114 ----- 0.970 -0.684 -2.301 -0.004 RESID 77 (A): 3.029 ----- -0.690 -0.434 -1.340 0.308 RESID 78 (A): -0.487 ----- 1.151 -0.400 -1.492 -0.237 RESID 79 (E): 2.059 ----- 0.092 -0.746 -1.192 -0.031 RESID 80 (W): -1.376 ----- 1.631 0.640 -0.886 -0.447 RESID 81 (D): 1.329 ----- 0.179 0.254 -1.432 -0.017 RESID 82 (R): 2.333 ----- -0.457 0.538 -0.411 0.366 RESID 83 (L): -0.575 ----- -0.478 -1.735 -0.761 -0.178 RESID 84 (H): 1.668 ----- ----- -0.059 -2.307 -0.133 RESID 85 (P): ----- ----- 0.484 0.236 -1.311 ----- RESID 86 (V): 1.071 ----- 0.938 -0.881 -0.236 -0.123 RESID 87 (H): -0.001 ----- ----- 0.018 -1.515 0.357 RESID 88 (A): -0.681 ----- -0.404 -0.702 -1.080 -0.061 RESID 89 (G): 0.156 ----- -1.723 -0.105 ----- -0.295 RESID 90 (P): ----- ----- 0.657 0.035 -1.219 ----- RESID 91 (I): 0.098 ----- -0.352 -0.049 -0.190 0.041 RESID 92 (A): 0.145 ----- -1.899 -0.869 -1.444 -0.103 RESID 93 (P): ----- ----- 0.980 -0.875 -1.247 ----- RESID 94 (G): 8.580 ----- 0.332 -0.042 ----- 0.478 RESID 95 (Q): 1.495 ----- 0.053 -0.194 -2.560 -0.100 RESID 96 (M): 1.308 ----- 0.629 0.039 -1.657 0.011 RESID 97 (R): -2.919 ----- -0.954 -1.696 -2.359 0.082 RESID 98 (E): -1.583 ----- -0.460 -1.035 -0.873 -0.092 RESID 99 (P): ----- ----- 0.843 0.207 ----- ----- RESID 100 (R): 1.716 ----- -0.001 -2.351 -2.127 1.133 RESID 101 (G): 7.917 ----- -0.019 0.635 ----- 2.368 RESID 102 (S): -0.473 ----- 1.115 -0.710 -1.005 0.776 RESID 103 (D): -0.468 ----- 1.713 -0.611 0.230 -0.045 RESID 104 (I): 7.074 ----- -3.804 1.288 -1.723 -0.094 RESID 105 (A): -5.698 ----- -0.328 -1.537 -1.550 -0.655 RESID 106 (G): -4.332 ----- -1.768 -0.815 ----- -0.373 RESID 107 (T): -1.352 ----- 1.227 -1.475 -0.745 0.233 RESID 108 (T): -5.411 ----- -0.705 -1.140 -0.909 -0.519 RESID 109 (S): -3.609 ----- 0.910 -3.588 1.205 -0.858 RESID 110 (T): -3.826 ----- 0.428 -2.482 0.550 0.457 RESID 111 (L): -2.765 ----- -0.057 -1.249 -1.534 0.140 RESID 112 (Q): -1.803 ----- 1.776 -0.586 -0.907 -0.644 RESID 113 (E): 2.511 ----- -1.291 -0.983 -0.380 -0.880 RESID 114 (Q): -1.389 ----- -0.535 0.210 -1.973 -0.265 RESID 115 (I): -1.594 ----- 1.406 0.193 -0.460 -0.071 RESID 116 (G): 3.315 ----- -0.722 -0.145 ----- -0.124 RESID 117 (W): -1.579 ----- 0.695 1.931 -2.449 0.156 RESID 118 (M): -1.148 ----- 0.111 0.432 0.898 0.090 RESID 119 (T): -4.299 ----- -0.762 -0.830 -0.119 -0.006 RESID 120 (H): 0.093 ----- ----- -0.290 -3.093 -0.599 RESID 121 (N): -0.667 ----- -1.264 -2.386 0.669 -0.396 RESID 123 (P): ----- ----- 1.235 0.476 -0.448 ----- RESID 124 (I): 0.567 ----- 1.576 0.667 -1.168 -0.383 RESID 125 (P): ----- ----- -0.090 0.382 -2.263 ----- RESID 126 (V): -2.826 ----- -0.637 -0.180 -0.830 0.919 RESID 127 (G): -1.832 ----- -0.925 -0.490 ----- -0.709 RESID 128 (E): -0.392 ----- 0.778 -1.165 -1.051 -0.082 RESID 129 (I): 1.449 ----- -1.150 -0.143 -0.496 0.060 RESID 130 (Y): -2.301 ----- 1.169 -4.662 -1.963 -0.467 RESID 131 (K): -2.712 ----- -0.845 0.214 -1.097 0.075 RESID 132 (R): -1.626 ----- 0.422 -0.133 -1.669 -0.326 RESID 133 (W): 3.670 ----- -0.527 -0.888 -0.116 0.301 RESID 134 (I): -0.350 ----- -0.053 -0.811 -0.555 0.448 RESID 135 (I): 1.550 ----- 0.376 0.381 -1.101 0.598 RESID 136 (L): 1.995 ----- 1.830 0.327 -1.096 -0.020 RESID 137 (G): 1.529 ----- -0.572 -0.040 ----- 0.111 RESID 138 (L): 0.547 ----- 0.204 -0.187 -0.604 1.005 RESID 139 (N): 0.199 ----- 0.374 0.006 0.186 0.282 RESID 140 (K): -0.854 ----- -0.124 1.049 -0.406 -0.066 RESID 141 (I): 0.004 ----- 0.708 -0.839 -0.697 -0.013 RESID 142 (V): -1.154 ----- 1.831 -0.593 -1.184 0.243 RESID 143 (R): 0.255 ----- -0.359 -0.510 -1.409 -0.532 RESID 144 (M): 0.510 ----- 0.081 -0.430 -1.744 0.034 RESID 145 (Y): -0.434 ----- 1.308 -1.804 0.881 -0.281 RESID 146 (S): 2.011 ----- ----- 0.452 -1.030 -0.053 RESID 147 (P): ----- ----- 1.268 0.422 -1.366 ----- RESID 148 (T): -3.138 ----- 0.663 -0.304 -0.188 -0.008 RESID 149 (S): -1.644 ----- 2.370 -0.165 -1.188 -0.054 RESID 150 (I): 6.833 ----- -0.117 -1.350 0.122 -0.162 RESID 151 (L): -2.063 ----- 0.826 -1.313 -0.493 -0.347 RESID 152 (D): 4.072 ----- 0.193 0.616 1.175 -0.692 RESID 153 (I): -1.576 ----- -0.933 -1.245 -1.043 -0.226 RESID 154 (R): -1.641 ----- 0.708 -0.189 -1.014 0.238 RESID 155 (Q): 1.808 ----- 0.857 -0.780 -2.651 0.008 RESID 156 (G): 3.386 ----- -1.389 1.264 ----- 0.845 RESID 157 (P): ----- ----- -0.496 0.541 -2.423 ----- RESID 158 (K): -1.525 ----- -0.152 -1.679 -1.909 0.436 RESID 159 (E): 4.679 ----- -0.246 -0.629 0.611 -0.618 RESID 160 (P): ----- ----- 0.598 -0.239 -0.571 ----- RESID 161 (F): 3.415 ----- -0.114 0.133 -1.313 0.227 RESID 162 (R): -1.482 ----- -0.513 0.193 -0.047 0.694 RESID 163 (D): -0.927 ----- 0.503 0.145 -1.363 -0.824 RESID 164 (Y): 2.942 ----- -1.786 -1.863 -0.881 -0.077 RESID 165 (V): 1.564 ----- 0.099 -0.923 -0.577 0.219 RESID 166 (D): -1.538 ----- 0.207 -0.187 -0.174 -0.328 RESID 167 (R): -0.058 ----- 0.277 0.526 -0.060 -0.080 RESID 168 (F): 3.297 ----- 0.106 -0.142 -0.354 0.368 RESID 169 (Y): -2.752 ----- 1.601 1.009 -2.128 -0.121 RESID 170 (K): 1.539 ----- 0.491 -0.394 -0.902 -0.153 RESID 171 (T): 0.864 ----- -0.787 -0.157 -0.774 -0.264 RESID 172 (L): 0.276 ----- 0.574 -0.469 -0.341 -0.194 RESID 173 (R): -1.181 ----- 0.253 -0.844 -0.874 -0.022 RESID 174 (A): 2.884 ----- 1.496 0.847 -1.406 0.255 RESID 175 (E): -0.819 ----- ----- 1.319 -1.479 0.540 RESID 176 (Q): ----- ----- 1.353 1.084 0.675 ----- RESID 177 (A): -1.983 ----- 2.148 1.757 -3.021 0.121 RESID 178 (S): -0.257 ----- -1.504 -0.558 -1.007 -0.384 RESID 179 (Q): -1.569 ----- ----- -2.957 -0.062 -0.685 RESID 182 (K): ----- ----- -1.745 ----- ----- ----- RESID 183 (N): 0.545 ----- -1.557 -2.548 -0.218 0.065 RESID 184 (A): 1.762 ----- -1.054 -1.829 -0.268 0.502 RESID 185 (A): 1.130 ----- -0.381 -2.591 -0.929 0.385 RESID 186 (T): 3.481 ----- -1.076 -1.110 -0.222 0.054 RESID 187 (E): -0.638 ----- 0.191 0.515 -1.905 0.344 RESID 188 (T): 3.155 ----- 0.556 1.143 -2.046 -0.528 RESID 189 (L): -1.145 ----- -0.253 -0.937 -0.692 -0.006 RESID 190 (L): 0.623 ----- 2.512 -0.322 -0.622 -0.073 RESID 191 (V): 2.560 ----- -1.401 0.248 -0.750 -0.081 RESID 192 (Q): -3.934 ----- -0.006 -0.176 -0.636 -0.737 RESID 193 (N): 0.579 ----- 0.925 -0.371 -1.444 -0.677 RESID 194 (A): 2.343 ----- -1.077 -0.633 -1.718 -0.249 RESID 195 (N): -0.049 ----- -2.384 -1.246 -2.832 0.730 RESID 196 (P): ----- ----- 0.778 0.277 -0.611 ----- RESID 197 (D): -0.280 ----- 0.843 0.591 -0.417 -1.546 RESID 198 (C): -3.090 ----- 0.546 1.570 -0.656 0.477 RESID 199 (K): 0.882 ----- -0.460 0.858 -1.010 0.806 RESID 200 (T): 0.722 ----- -0.141 0.457 -0.107 -0.188 RESID 201 (I): 0.996 ----- 0.119 -0.003 -0.586 -0.341 RESID 202 (L): -1.247 ----- 1.685 -0.627 -0.445 -0.082 RESID 203 (K): 0.948 ----- 1.245 0.391 -1.870 -0.048 RESID 204 (A): -0.524 ----- 1.202 1.147 -1.834 -0.344 RESID 205 (L): -1.654 ----- 0.962 1.791 -1.414 0.143 RESID 206 (G): -2.532 ----- -3.292 -0.374 ----- -1.002 RESID 207 (P): ----- ----- 0.507 -0.902 -1.159 ----- RESID 208 (G): 3.009 ----- 0.971 0.466 ----- 0.370 RESID 209 (A): -1.070 ----- 0.531 -0.529 -0.642 -0.790 RESID 210 (T): -5.104 ----- -0.020 -1.283 0.837 0.720 RESID 211 (L): -2.964 ----- 0.781 -0.643 -1.418 0.077 RESID 212 (E): -0.453 ----- 0.562 -0.190 -0.672 -0.462 RESID 213 (E): 1.767 ----- 0.924 -0.339 -0.625 0.241 RESID 214 (M): 1.271 ----- -0.925 0.036 -0.494 0.001 RESID 215 (M): -2.052 ----- 1.572 0.360 -0.298 0.275 RESID 216 (T): 2.131 ----- -0.536 -0.491 -0.495 0.252 RESID 217 (A): -1.281 ----- 0.991 -0.015 -0.500 -0.276 RESID 218 (C): -4.995 ----- 1.514 2.060 -0.566 -0.344 RESID 219 (Q): 0.981 ----- 0.205 0.555 -1.222 0.007 RESID 220 (G): -3.886 ----- 0.495 -0.488 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 196 Average Difference: 0.098 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 206 Average Difference: -0.088 +/- 1.020 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 214 Average Difference: 0.353 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 196 Average Difference: 0.925 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 196 Average Difference: 0.011 +/- 0.431 ppm ############################################################################ For conformer 71: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.088 4.703 RESID 2 (I): C 175.063 175.063 174.687 0.376 RESID 2 (I): CA 60.065 60.065 59.781 0.284 RESID 2 (I): CB 36.867 36.867 41.209 -4.342 RESID 2 (I): H 8.831 8.831 8.024 0.807 RESID 3 (V): N 123.354 123.354 123.760 -0.406 RESID 3 (V): C 173.617 173.617 173.907 -0.290 RESID 3 (V): CA 58.823 58.823 60.675 -1.851 RESID 3 (V): CB 34.329 34.329 36.490 -2.162 RESID 3 (V): H 8.860 8.860 8.978 -0.118 RESID 4 (Q): N 122.481 122.481 121.787 0.694 RESID 4 (Q): C 176.888 176.888 175.858 1.030 RESID 4 (Q): CA 54.550 54.550 54.419 0.131 RESID 4 (Q): CB 29.830 29.830 30.633 -0.803 RESID 4 (Q): H 8.296 8.296 8.554 -0.258 RESID 5 (N): N 124.947 124.947 123.939 1.008 RESID 5 (N): C 177.119 177.119 177.109 0.010 RESID 5 (N): CA 50.735 50.735 54.167 -3.432 RESID 5 (N): CB 38.044 38.044 38.986 -0.942 RESID 5 (N): H 8.826 8.826 8.787 0.039 RESID 6 (L): N 119.183 119.183 122.060 -2.877 RESID 6 (L): C 178.117 178.117 176.753 1.364 RESID 6 (L): CA 56.988 56.988 57.230 -0.242 RESID 6 (L): CB 40.486 40.486 41.917 -1.431 RESID 6 (L): H 8.105 8.105 8.574 -0.469 RESID 7 (Q): N 116.388 116.388 117.973 -1.585 RESID 7 (Q): C 176.227 176.227 176.308 -0.081 RESID 7 (Q): CA 55.791 55.791 55.539 0.252 RESID 7 (Q): CB 27.704 27.704 28.203 -0.499 RESID 7 (Q): H 7.501 7.501 7.955 -0.455 RESID 8 (G): N 108.183 108.183 107.542 0.641 RESID 8 (G): C 174.173 174.173 173.931 0.242 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.456 1.031 RESID 9 (Q): C 175.131 175.131 175.462 -0.331 RESID 9 (Q): CA 53.886 53.886 55.092 -1.206 RESID 9 (Q): CB 28.735 28.735 29.407 -0.672 RESID 9 (Q): H 7.851 7.851 8.036 -0.185 RESID 10 (M): N 121.210 121.210 122.733 -1.523 RESID 10 (M): C 175.932 175.932 175.988 -0.056 RESID 10 (M): CA 53.785 53.785 54.440 -0.655 RESID 10 (M): CB 30.347 30.347 31.042 -0.695 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 123.998 -3.582 RESID 11 (V): C 174.205 174.205 174.193 0.012 RESID 11 (V): CA 59.235 59.235 58.968 0.267 RESID 11 (V): CB 34.596 34.596 36.256 -1.660 RESID 11 (V): H 9.040 9.040 8.988 0.052 RESID 12 (H): N 121.909 121.909 123.418 -1.509 RESID 12 (H): CA 56.870 56.870 55.663 1.207 RESID 12 (H): CB 31.668 31.668 30.773 0.895 RESID 12 (H): H 8.642 8.642 8.477 0.165 RESID 13 (Q): N 126.082 126.082 127.054 -0.972 RESID 13 (Q): C 173.720 173.720 173.511 0.209 RESID 13 (Q): CA 53.626 53.626 53.887 -0.261 RESID 13 (Q): CB 31.475 31.475 30.823 0.652 RESID 13 (Q): H 7.896 7.896 7.784 0.112 RESID 14 (A): N 125.781 125.781 128.428 -2.647 RESID 14 (A): C 178.131 178.131 177.979 0.152 RESID 14 (A): CA 51.739 51.739 52.221 -0.482 RESID 14 (A): CB 18.009 18.009 19.585 -1.576 RESID 14 (A): H 8.247 8.247 8.156 0.091 RESID 15 (I): N 121.877 121.877 122.218 -0.341 RESID 15 (I): C 174.650 174.650 176.516 -1.866 RESID 15 (I): CA 61.603 61.603 61.873 -0.270 RESID 15 (I): CB 37.613 37.613 38.295 -0.682 RESID 15 (I): H 8.202 8.202 8.483 -0.281 RESID 16 (S): N 123.697 123.697 122.464 1.233 RESID 16 (S): C 174.298 174.298 174.302 -0.004 RESID 16 (S): CA 55.836 55.836 56.694 -0.858 RESID 16 (S): CB 63.057 63.057 64.239 -1.182 RESID 16 (S): H 8.384 8.384 8.409 -0.025 RESID 17 (P): C 178.827 178.827 178.171 0.656 RESID 17 (P): CA 64.869 64.869 65.235 -0.366 RESID 17 (P): CB 31.142 31.142 31.866 -0.724 RESID 18 (R): N 116.504 116.504 116.559 -0.055 RESID 18 (R): C 179.351 179.351 178.675 0.676 RESID 18 (R): CA 58.833 58.833 59.168 -0.335 RESID 18 (R): CB 28.926 28.926 29.558 -0.632 RESID 18 (R): H 7.897 7.897 7.640 0.257 RESID 19 (T): N 119.908 119.908 118.775 1.133 RESID 19 (T): C 175.817 175.817 176.540 -0.723 RESID 19 (T): CA 65.762 65.762 66.865 -1.103 RESID 19 (T): CB 67.762 67.762 68.469 -0.707 RESID 19 (T): H 7.618 7.618 7.391 0.227 RESID 20 (L): N 121.346 121.346 121.308 0.038 RESID 20 (L): C 178.591 178.591 178.877 -0.286 RESID 20 (L): CA 57.830 57.830 58.605 -0.775 RESID 20 (L): CB 40.426 40.426 41.699 -1.272 RESID 20 (L): H 7.956 7.956 8.418 -0.462 RESID 21 (N): N 116.331 116.331 117.609 -1.278 RESID 21 (N): C 177.526 177.526 177.638 -0.112 RESID 21 (N): CA 55.679 55.679 56.596 -0.917 RESID 21 (N): CB 37.657 37.657 38.208 -0.551 RESID 21 (N): H 8.517 8.517 8.340 0.177 RESID 22 (A): N 122.526 122.526 123.752 -1.226 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.046 -0.344 RESID 23 (W): C 175.906 175.906 178.112 -2.206 RESID 23 (W): CA 58.122 58.122 60.219 -2.097 RESID 23 (W): CB 29.341 29.341 29.883 -0.542 RESID 24 (V): N 118.480 118.480 118.431 0.049 RESID 24 (V): C 178.306 178.306 177.891 0.415 RESID 24 (V): CA 66.097 66.097 66.080 0.017 RESID 24 (V): CB 30.675 30.675 31.227 -0.552 RESID 24 (V): H 8.221 8.221 8.137 0.084 RESID 25 (K): N 118.035 118.035 121.506 -3.471 RESID 25 (K): C 178.704 178.704 178.659 0.045 RESID 25 (K): CA 58.386 58.386 59.429 -1.043 RESID 25 (K): CB 30.792 30.792 32.333 -1.541 RESID 25 (K): H 7.698 7.698 7.525 0.173 RESID 26 (V): C 177.469 177.469 177.993 -0.524 RESID 26 (V): CA 65.601 65.601 66.695 -1.094 RESID 27 (V): N 120.533 120.533 118.893 1.640 RESID 27 (V): C 179.017 179.017 177.791 1.226 RESID 27 (V): CA 65.302 65.302 66.158 -0.856 RESID 27 (V): CB 29.846 29.846 30.776 -0.930 RESID 27 (V): H 7.246 7.246 7.400 -0.154 RESID 28 (E): N 119.999 119.999 118.981 1.018 RESID 28 (E): C 178.548 178.548 179.193 -0.645 RESID 28 (E): CA 58.829 58.829 59.342 -0.513 RESID 28 (E): CB 28.996 28.996 29.550 -0.554 RESID 28 (E): H 8.163 8.163 7.574 0.589 RESID 29 (E): N 116.358 116.358 118.530 -2.172 RESID 29 (E): C 178.425 178.425 178.800 -0.375 RESID 29 (E): CA 58.042 58.042 58.126 -0.084 RESID 29 (E): CB 29.953 29.953 30.306 -0.353 RESID 29 (E): H 8.002 8.002 8.044 -0.042 RESID 30 (K): N 115.943 115.943 120.089 -4.146 RESID 30 (K): C 176.723 176.723 175.771 0.952 RESID 30 (K): CA 54.979 54.979 54.082 0.897 RESID 30 (K): CB 31.428 31.428 29.890 1.538 RESID 30 (K): H 8.310 8.310 8.326 -0.016 RESID 31 (A): N 123.665 123.665 123.628 0.037 RESID 31 (A): C 174.015 174.015 177.141 -3.126 RESID 31 (A): CA 52.642 52.642 54.745 -2.103 RESID 31 (A): CB 16.588 16.588 18.412 -1.824 RESID 31 (A): H 7.781 7.781 7.397 0.384 RESID 32 (F): N 113.862 113.862 113.917 -0.055 RESID 32 (F): C 174.661 174.661 174.229 0.432 RESID 32 (F): CA 57.609 57.609 54.784 2.825 RESID 32 (F): CB 36.578 36.578 38.111 -1.534 RESID 32 (F): H 7.179 7.179 7.440 -0.261 RESID 33 (S): N 114.864 114.864 120.041 -5.177 RESID 33 (S): C 173.330 173.330 174.474 -1.144 RESID 33 (S): CA 56.575 56.575 56.883 -0.308 RESID 33 (S): CB 62.710 62.710 62.461 0.249 RESID 33 (S): H 7.105 7.105 7.453 -0.348 RESID 34 (P): C 178.587 178.587 178.377 0.210 RESID 34 (P): CA 65.758 65.758 65.397 0.361 RESID 34 (P): CB 30.853 30.853 31.832 -0.980 RESID 35 (E): N 116.240 116.240 115.724 0.516 RESID 35 (E): C 177.344 177.344 178.508 -1.164 RESID 35 (E): CA 58.325 58.325 58.984 -0.659 RESID 35 (E): CB 28.896 28.896 28.602 0.294 RESID 35 (E): H 8.506 8.506 8.750 -0.244 RESID 36 (V): N 117.206 117.206 119.749 -2.543 RESID 36 (V): C 176.812 176.812 177.977 -1.165 RESID 36 (V): CA 64.643 64.643 66.166 -1.524 RESID 36 (V): CB 30.708 30.708 31.252 -0.544 RESID 36 (V): H 8.179 8.179 8.017 0.162 RESID 37 (I): N 119.576 119.576 120.515 -0.939 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.270 0.024 RESID 37 (I): CB 34.031 34.031 35.462 -1.431 RESID 37 (I): H 7.438 7.438 7.524 -0.086 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.038 -1.047 RESID 38 (P): CB 29.647 29.647 31.405 -1.758 RESID 39 (M): N 116.413 116.413 117.183 -0.770 RESID 39 (M): C 177.328 177.328 178.427 -1.099 RESID 39 (M): CA 57.774 57.774 57.737 0.037 RESID 39 (M): CB 31.107 31.107 31.831 -0.724 RESID 39 (M): H 7.024 7.024 7.612 -0.588 RESID 40 (F): N 120.989 120.989 121.115 -0.126 RESID 40 (F): C 178.739 178.739 177.292 1.447 RESID 40 (F): CA 61.458 61.458 61.681 -0.223 RESID 40 (F): CB 37.571 37.571 38.823 -1.252 RESID 40 (F): H 8.736 8.736 8.879 -0.143 RESID 41 (S): N 114.834 114.834 114.614 0.220 RESID 41 (S): C 175.784 175.784 175.439 0.345 RESID 41 (S): CA 61.979 61.979 60.851 1.128 RESID 41 (S): H 8.329 8.329 8.011 0.318 RESID 42 (A): N 122.458 122.458 122.749 -0.291 RESID 42 (A): C 180.324 180.324 180.210 0.114 RESID 42 (A): CA 54.372 54.372 54.657 -0.285 RESID 42 (A): CB 17.418 17.418 18.879 -1.461 RESID 42 (A): H 7.710 7.710 7.438 0.272 RESID 44 (S): N 109.668 109.668 109.457 0.211 RESID 44 (S): C 174.789 174.789 174.243 0.546 RESID 44 (S): CA 57.032 57.032 57.085 -0.053 RESID 44 (S): CB 62.801 62.801 63.082 -0.281 RESID 44 (S): H 7.079 7.079 7.281 -0.202 RESID 45 (E): N 125.622 125.622 123.672 1.950 RESID 45 (E): C 178.227 178.227 177.672 0.555 RESID 45 (E): CA 57.752 57.752 57.552 0.200 RESID 45 (E): CB 28.288 28.288 29.535 -1.247 RESID 45 (E): H 7.015 7.015 7.194 -0.179 RESID 46 (G): N 115.828 115.828 112.298 3.530 RESID 46 (G): C 174.318 174.318 173.768 0.550 RESID 46 (G): CA 45.438 45.438 45.268 0.170 RESID 46 (G): H 9.212 9.212 8.578 0.634 RESID 47 (A): N 120.284 120.284 124.919 -4.635 RESID 47 (A): C 178.457 178.457 177.291 1.166 RESID 47 (A): CA 52.699 52.699 52.038 0.661 RESID 47 (A): CB 19.291 19.291 19.435 -0.144 RESID 47 (A): H 7.416 7.416 7.514 -0.098 RESID 48 (T): N 109.449 109.449 116.035 -6.586 RESID 48 (T): C 174.625 174.625 174.710 -0.085 RESID 48 (T): CA 59.499 59.499 60.270 -0.771 RESID 48 (T): CB 68.913 68.913 68.442 0.471 RESID 48 (T): H 8.718 8.718 8.046 0.672 RESID 49 (P): C 176.943 176.943 178.524 -1.581 RESID 49 (P): CA 66.751 66.751 66.317 0.434 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.424 116.424 117.255 -0.831 RESID 50 (Q): C 178.919 178.919 177.994 0.925 RESID 50 (Q): CA 59.693 59.693 59.004 0.689 RESID 50 (Q): CB 28.084 28.084 28.014 0.070 RESID 50 (Q): H 8.342 8.342 8.276 0.066 RESID 51 (D): N 120.826 120.826 120.732 0.094 RESID 51 (D): C 178.224 178.224 179.028 -0.804 RESID 51 (D): CA 57.228 57.228 57.320 -0.092 RESID 51 (D): CB 40.617 40.617 40.456 0.161 RESID 51 (D): H 7.919 7.919 7.682 0.237 RESID 52 (L): N 120.317 120.317 119.867 0.450 RESID 52 (L): C 178.982 178.982 179.015 -0.033 RESID 52 (L): CA 57.690 57.690 58.053 -0.363 RESID 52 (L): CB 39.442 39.442 41.725 -2.283 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.437 0.726 RESID 53 (N): C 178.149 178.149 177.620 0.529 RESID 53 (N): CA 56.040 56.040 56.157 -0.117 RESID 53 (N): CB 36.716 36.716 38.461 -1.745 RESID 53 (N): H 8.595 8.595 8.372 0.223 RESID 54 (T): N 120.183 120.183 118.027 2.156 RESID 54 (T): C 177.093 177.093 176.852 0.241 RESID 54 (T): CA 66.747 66.747 66.841 -0.094 RESID 54 (T): CB 67.605 67.605 68.801 -1.196 RESID 54 (T): H 8.362 8.362 7.998 0.364 RESID 55 (M): N 120.374 120.374 120.281 0.093 RESID 55 (M): C 179.477 179.477 179.385 0.092 RESID 55 (M): CA 59.922 59.922 59.544 0.378 RESID 55 (M): CB 32.091 32.091 32.527 -0.436 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.987 0.047 RESID 56 (L): C 178.977 178.977 179.094 -0.117 RESID 56 (L): CA 57.690 57.690 58.174 -0.484 RESID 56 (L): CB 40.223 40.223 41.412 -1.189 RESID 56 (L): H 8.525 8.525 8.053 0.472 RESID 57 (N): N 116.447 116.447 117.459 -1.012 RESID 57 (N): C 177.102 177.102 177.357 -0.255 RESID 57 (N): CA 54.773 54.773 56.328 -1.556 RESID 57 (N): CB 37.490 37.490 38.660 -1.170 RESID 57 (N): H 8.375 8.375 8.558 -0.183 RESID 58 (T): N 111.724 111.724 114.987 -3.263 RESID 58 (T): C 174.958 174.958 175.938 -0.980 RESID 58 (T): CA 63.653 63.653 65.284 -1.631 RESID 58 (T): CB 68.986 68.986 69.145 -0.159 RESID 58 (T): H 7.483 7.483 7.833 -0.350 RESID 59 (V): N 120.153 120.153 115.096 5.057 RESID 59 (V): C 175.994 175.994 177.008 -1.014 RESID 59 (V): CA 62.564 62.564 60.530 2.034 RESID 59 (V): CB 30.523 30.523 31.818 -1.295 RESID 59 (V): H 7.307 7.307 7.520 -0.213 RESID 60 (G): N 113.309 113.309 110.669 2.640 RESID 60 (G): C 174.472 174.472 175.316 -0.844 RESID 60 (G): CA 44.892 44.892 47.268 -2.376 RESID 60 (G): H 8.197 8.197 7.565 0.632 RESID 61 (G): N 108.981 108.981 108.492 0.489 RESID 61 (G): C 173.931 173.931 175.402 -1.471 RESID 61 (G): CA 44.938 44.938 46.021 -1.083 RESID 61 (G): H 8.205 8.205 8.396 -0.191 RESID 62 (H): N 119.423 119.423 122.212 -2.789 RESID 62 (H): CA 55.375 55.375 56.004 -0.629 RESID 62 (H): CB 28.338 28.338 27.756 0.582 RESID 62 (H): H 8.249 8.249 7.801 0.448 RESID 63 (Q): N 120.112 120.112 125.002 -4.890 RESID 63 (Q): C 178.619 178.619 177.555 1.064 RESID 63 (Q): CA 60.016 60.016 59.675 0.341 RESID 63 (Q): CB 27.470 27.470 28.956 -1.486 RESID 63 (Q): H 8.312 8.312 7.952 0.360 RESID 64 (A): N 122.070 122.070 121.683 0.387 RESID 64 (A): C 180.645 180.645 179.068 1.577 RESID 64 (A): CA 54.363 54.363 54.956 -0.593 RESID 64 (A): CB 16.830 16.830 17.892 -1.062 RESID 64 (A): H 8.646 8.646 8.431 0.215 RESID 65 (A): N 122.101 122.101 121.798 0.303 RESID 65 (A): C 179.165 179.165 179.236 -0.071 RESID 65 (A): CA 54.323 54.323 54.920 -0.597 RESID 65 (A): CB 17.403 17.403 18.446 -1.043 RESID 65 (A): H 7.938 7.938 8.245 -0.307 RESID 66 (M): N 115.922 115.922 118.945 -3.023 RESID 66 (M): C 179.437 179.437 178.055 1.382 RESID 66 (M): CA 56.210 56.210 59.024 -2.814 RESID 66 (M): CB 29.680 29.680 32.584 -2.904 RESID 66 (M): H 8.328 8.328 8.487 -0.159 RESID 67 (Q): N 120.598 120.598 119.343 1.255 RESID 67 (Q): C 178.374 178.374 178.147 0.227 RESID 67 (Q): CA 58.420 58.420 59.220 -0.800 RESID 67 (Q): CB 26.882 26.882 28.844 -1.962 RESID 67 (Q): H 8.174 8.174 8.242 -0.068 RESID 68 (M): N 119.693 119.693 118.261 1.432 RESID 68 (M): C 179.669 179.669 179.169 0.500 RESID 68 (M): CA 58.406 58.406 56.230 2.176 RESID 68 (M): CB 31.717 31.717 31.561 0.156 RESID 68 (M): H 7.557 7.557 7.737 -0.180 RESID 69 (L): N 123.248 123.248 120.169 3.079 RESID 69 (L): C 178.454 178.454 178.996 -0.542 RESID 69 (L): CA 58.521 58.521 58.014 0.507 RESID 69 (L): CB 40.712 40.712 41.083 -0.371 RESID 69 (L): H 8.287 8.287 8.489 -0.202 RESID 70 (K): N 119.528 119.528 120.207 -0.679 RESID 70 (K): C 178.891 178.891 178.748 0.143 RESID 70 (K): CA 59.369 59.369 60.234 -0.865 RESID 70 (K): CB 30.800 30.800 32.267 -1.467 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 117.747 1.312 RESID 71 (E): C 179.464 179.464 179.355 0.109 RESID 71 (E): CA 59.103 59.103 59.186 -0.083 RESID 71 (E): CB 28.395 28.395 29.213 -0.818 RESID 71 (E): H 8.163 8.163 7.943 0.220 RESID 72 (T): N 117.976 117.976 117.880 0.096 RESID 72 (T): C 175.916 175.916 176.414 -0.498 RESID 72 (T): CA 66.907 66.907 67.317 -0.410 RESID 72 (T): CB 68.163 68.163 68.808 -0.645 RESID 72 (T): H 7.794 7.794 7.743 0.051 RESID 73 (I): N 122.293 122.293 121.376 0.917 RESID 73 (I): C 176.844 176.844 177.603 -0.759 RESID 73 (I): CA 65.347 65.347 66.063 -0.716 RESID 73 (I): CB 37.020 37.020 37.901 -0.881 RESID 73 (I): H 8.260 8.260 8.517 -0.257 RESID 74 (N): N 116.956 116.956 117.639 -0.683 RESID 74 (N): C 178.642 178.642 177.438 1.204 RESID 74 (N): CA 55.588 55.588 56.549 -0.961 RESID 74 (N): CB 37.023 37.023 38.352 -1.329 RESID 74 (N): H 8.165 8.165 8.531 -0.366 RESID 75 (E): N 122.128 122.128 120.025 2.103 RESID 75 (E): C 179.549 179.549 178.762 0.787 RESID 75 (E): CA 58.896 58.896 59.538 -0.642 RESID 75 (E): CB 28.408 28.408 29.473 -1.065 RESID 75 (E): H 7.915 7.915 7.861 0.054 RESID 76 (E): N 120.857 120.857 118.738 2.119 RESID 76 (E): C 179.419 179.419 178.457 0.962 RESID 76 (E): CA 57.647 57.647 58.337 -0.690 RESID 76 (E): CB 26.078 26.078 28.394 -2.316 RESID 76 (E): H 8.090 8.090 8.103 -0.013 RESID 77 (A): N 124.318 124.318 121.301 3.017 RESID 77 (A): C 178.886 178.886 179.582 -0.696 RESID 77 (A): CA 54.437 54.437 54.879 -0.442 RESID 77 (A): CB 16.640 16.640 17.988 -1.349 RESID 77 (A): H 8.246 8.246 7.945 0.301 RESID 78 (A): N 119.667 119.667 120.168 -0.501 RESID 78 (A): C 181.374 181.374 180.243 1.131 RESID 78 (A): CA 54.261 54.261 54.667 -0.406 RESID 78 (A): CB 16.777 16.777 18.258 -1.480 RESID 78 (A): H 7.439 7.439 7.682 -0.243 RESID 79 (E): N 121.472 121.472 119.476 1.996 RESID 79 (E): C 178.435 178.435 178.325 0.110 RESID 79 (E): CA 58.099 58.099 58.946 -0.847 RESID 79 (E): CB 28.086 28.086 29.337 -1.251 RESID 79 (E): H 7.696 7.696 7.733 -0.037 RESID 80 (W): N 121.572 121.572 122.952 -1.380 RESID 80 (W): C 179.617 179.617 177.923 1.694 RESID 80 (W): CA 61.361 61.361 60.712 0.650 RESID 80 (W): CB 28.839 28.839 29.681 -0.842 RESID 80 (W): H 8.413 8.413 8.857 -0.444 RESID 81 (D): N 120.002 120.002 118.820 1.182 RESID 81 (D): C 178.558 178.558 178.367 0.191 RESID 81 (D): CA 57.136 57.136 56.876 0.261 RESID 81 (D): CB 38.951 38.951 40.377 -1.427 RESID 81 (D): H 8.161 8.161 8.171 -0.010 RESID 82 (R): N 121.010 121.010 118.671 2.339 RESID 82 (R): C 178.218 178.218 178.672 -0.454 RESID 82 (R): CA 58.773 58.773 58.253 0.520 RESID 82 (R): CB 29.605 29.605 30.031 -0.426 RESID 82 (R): H 7.766 7.766 7.394 0.372 RESID 83 (L): N 117.107 117.107 117.662 -0.555 RESID 83 (L): C 176.303 176.303 176.770 -0.467 RESID 83 (L): CA 54.728 54.728 56.480 -1.752 RESID 83 (L): CB 41.570 41.570 42.370 -0.800 RESID 83 (L): H 7.525 7.525 7.700 -0.175 RESID 84 (H): N 117.358 117.358 115.703 1.655 RESID 84 (H): CA 52.667 52.667 52.739 -0.072 RESID 84 (H): CB 26.492 26.492 28.764 -2.272 RESID 84 (H): H 7.603 7.603 7.709 -0.106 RESID 85 (P): C 177.121 177.121 176.698 0.423 RESID 85 (P): CA 62.693 62.693 62.459 0.234 RESID 85 (P): CB 30.970 30.970 32.239 -1.269 RESID 86 (V): N 121.059 121.059 120.015 1.044 RESID 86 (V): C 176.303 176.303 175.378 0.925 RESID 86 (V): CA 61.702 61.702 62.625 -0.923 RESID 86 (V): CB 31.957 31.957 32.208 -0.251 RESID 86 (V): H 8.126 8.126 8.249 -0.123 RESID 87 (H): N 125.415 125.415 125.517 -0.102 RESID 87 (H): CA 55.425 55.425 55.515 -0.090 RESID 87 (H): CB 29.192 29.192 30.863 -1.671 RESID 87 (H): H 8.746 8.746 8.446 0.300 RESID 88 (A): N 127.648 127.648 128.312 -0.664 RESID 88 (A): C 177.480 177.480 177.893 -0.413 RESID 88 (A): CA 51.855 51.855 52.545 -0.690 RESID 88 (A): CB 18.400 18.400 19.481 -1.081 RESID 88 (A): H 8.377 8.377 8.454 -0.077 RESID 89 (G): N 109.302 109.302 109.108 0.194 RESID 89 (G): C 171.236 171.236 172.939 -1.703 RESID 89 (G): CA 43.948 43.948 44.068 -0.120 RESID 89 (G): H 7.929 7.929 8.222 -0.293 RESID 90 (P): C 176.953 176.953 176.275 0.678 RESID 90 (P): CA 62.511 62.511 62.493 0.018 RESID 90 (P): CB 31.228 31.228 32.455 -1.227 RESID 91 (I): N 122.181 122.181 122.086 0.095 RESID 91 (I): C 175.776 175.776 176.127 -0.351 RESID 91 (I): CA 59.711 59.711 59.759 -0.048 RESID 91 (I): CB 37.679 37.679 37.870 -0.191 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.594 0.152 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.916 -0.862 RESID 92 (A): CB 17.059 17.059 18.504 -1.445 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.456 -0.876 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.699 8.576 RESID 94 (G): C 174.269 174.269 173.936 0.333 RESID 94 (G): CA 44.895 44.895 44.939 -0.044 RESID 94 (G): H 8.610 8.610 8.134 0.476 RESID 95 (Q): N 120.052 120.052 118.546 1.506 RESID 95 (Q): C 175.195 175.195 175.136 0.059 RESID 95 (Q): CA 54.175 54.175 54.370 -0.195 RESID 95 (Q): CB 28.925 28.925 31.471 -2.546 RESID 95 (Q): H 7.785 7.785 7.885 -0.100 RESID 96 (M): N 121.572 121.572 120.265 1.307 RESID 96 (M): C 176.072 176.072 175.446 0.626 RESID 96 (M): CA 54.297 54.297 54.252 0.045 RESID 96 (M): CB 33.491 33.491 35.139 -1.648 RESID 96 (M): H 8.414 8.414 8.401 0.013 RESID 97 (R): N 123.907 123.907 126.829 -2.922 RESID 97 (R): C 174.875 174.875 175.836 -0.961 RESID 97 (R): CA 54.851 54.851 56.553 -1.702 RESID 97 (R): CB 29.102 29.102 31.463 -2.361 RESID 97 (R): H 8.664 8.664 8.581 0.083 RESID 98 (E): N 123.482 123.482 125.054 -1.572 RESID 98 (E): C 174.698 174.698 175.174 -0.476 RESID 98 (E): CA 53.830 53.830 54.868 -1.038 RESID 98 (E): CB 28.870 28.870 29.762 -0.891 RESID 98 (E): H 8.642 8.642 8.736 -0.094 RESID 99 (P): C 177.311 177.311 176.535 0.776 RESID 99 (P): CA 62.255 62.255 62.055 0.200 RESID 100 (R): N 122.208 122.208 120.597 1.611 RESID 100 (R): C 178.541 178.541 178.558 -0.017 RESID 100 (R): CA 52.801 52.801 55.188 -2.387 RESID 100 (R): CB 29.642 29.642 31.782 -2.140 RESID 100 (R): H 9.697 9.697 8.593 1.104 RESID 101 (G): N 117.170 117.170 109.278 7.892 RESID 101 (G): C 176.082 176.082 176.107 -0.025 RESID 101 (G): CA 48.020 48.020 47.399 0.621 RESID 101 (G): H 11.573 11.573 9.240 2.333 RESID 102 (S): N 115.094 115.094 115.571 -0.477 RESID 102 (S): C 176.937 176.937 175.824 1.113 RESID 102 (S): CA 60.434 60.434 61.153 -0.719 RESID 102 (S): CB 61.273 61.273 62.280 -1.007 RESID 102 (S): H 9.196 9.196 8.430 0.766 RESID 103 (D): N 123.328 123.328 123.787 -0.459 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.048 -0.612 RESID 103 (D): CB 40.620 40.620 40.394 0.226 RESID 103 (D): H 7.310 7.310 7.362 -0.052 RESID 104 (I): N 126.102 126.102 119.032 7.070 RESID 104 (I): C 172.720 172.720 176.526 -3.806 RESID 104 (I): CA 65.307 65.307 64.018 1.289 RESID 104 (I): CB 35.733 35.733 37.456 -1.723 RESID 104 (I): H 7.372 7.372 7.465 -0.093 RESID 105 (A): N 112.554 112.554 118.262 -5.708 RESID 105 (A): C 177.247 177.247 177.577 -0.330 RESID 105 (A): CA 50.100 50.100 51.642 -1.542 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.904 6.904 7.561 -0.657 RESID 106 (G): N 102.538 102.538 106.872 -4.334 RESID 106 (G): C 173.806 173.806 175.577 -1.771 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.270 -0.372 RESID 107 (T): N 113.544 113.544 114.903 -1.359 RESID 107 (T): C 177.016 177.016 175.795 1.221 RESID 107 (T): CA 63.516 63.516 64.998 -1.482 RESID 107 (T): CB 68.163 68.163 68.911 -0.748 RESID 107 (T): H 8.163 8.163 7.932 0.231 RESID 108 (T): N 106.573 106.573 111.987 -5.414 RESID 108 (T): C 173.268 173.268 173.981 -0.713 RESID 108 (T): CA 60.605 60.605 61.752 -1.147 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.597 -0.522 RESID 109 (S): N 112.536 112.536 116.148 -3.612 RESID 109 (S): C 174.094 174.094 173.189 0.905 RESID 109 (S): CA 53.701 53.701 57.295 -3.594 RESID 109 (S): CB 65.895 65.895 64.690 1.205 RESID 109 (S): H 7.060 7.060 7.922 -0.862 RESID 110 (T): N 113.004 113.004 116.832 -3.828 RESID 110 (T): C 175.876 175.876 175.455 0.421 RESID 110 (T): CA 59.162 59.162 61.652 -2.490 RESID 110 (T): CB 70.769 70.769 70.229 0.540 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.710 -2.743 RESID 111 (L): C 178.174 178.174 178.233 -0.059 RESID 111 (L): CA 56.860 56.860 58.211 -1.351 RESID 111 (L): CB 39.984 39.984 41.562 -1.578 RESID 111 (L): H 8.741 8.741 8.610 0.131 RESID 112 (Q): N 116.024 116.024 117.833 -1.809 RESID 112 (Q): C 179.694 179.694 177.920 1.774 RESID 112 (Q): CA 59.104 59.104 59.693 -0.589 RESID 112 (Q): CB 26.831 26.831 27.743 -0.912 RESID 112 (Q): H 8.081 8.081 8.734 -0.653 RESID 113 (E): N 121.141 121.141 118.629 2.512 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.337 -0.979 RESID 113 (E): CB 28.283 28.283 28.658 -0.375 RESID 113 (E): H 7.593 7.593 8.478 -0.885 RESID 114 (Q): N 118.198 118.198 119.584 -1.386 RESID 114 (Q): C 178.242 178.242 178.773 -0.531 RESID 114 (Q): CA 59.583 59.583 59.372 0.211 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.203 -0.270 RESID 115 (I): N 118.448 118.448 120.026 -1.578 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.949 0.206 RESID 115 (I): CB 37.279 37.279 37.718 -0.439 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.983 3.319 RESID 116 (G): C 176.050 176.050 176.771 -0.721 RESID 116 (G): CA 46.771 46.771 46.909 -0.138 RESID 116 (G): H 8.091 8.091 8.211 -0.120 RESID 117 (W): N 121.876 121.876 123.463 -1.587 RESID 117 (W): C 178.942 178.942 178.240 0.702 RESID 117 (W): CA 61.621 61.621 59.686 1.935 RESID 117 (W): CB 26.857 26.857 29.307 -2.450 RESID 117 (W): H 8.199 8.199 8.044 0.155 RESID 118 (M): N 116.528 116.528 117.689 -1.161 RESID 118 (M): C 177.384 177.384 177.265 0.119 RESID 118 (M): CA 59.275 59.275 58.834 0.441 RESID 118 (M): CB 33.959 33.959 33.051 0.908 RESID 118 (M): H 8.442 8.442 8.346 0.096 RESID 119 (T): N 105.036 105.036 107.948 -2.912 RESID 119 (T): C 173.698 173.698 174.492 -0.794 RESID 119 (T): CA 60.667 60.667 61.793 -1.126 RESID 119 (T): CB 69.513 69.513 69.614 -0.101 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.785 0.043 RESID 120 (H): CA 56.865 56.865 57.209 -0.344 RESID 120 (H): CB 28.064 28.064 31.135 -3.071 RESID 120 (H): H 7.160 7.160 7.722 -0.562 RESID 121 (N): N 119.862 119.862 120.491 -0.629 RESID 121 (N): C 172.676 172.676 173.909 -1.233 RESID 121 (N): CA 48.832 48.832 51.311 -2.479 RESID 121 (N): CB 39.097 39.097 38.573 0.524 RESID 121 (N): H 7.310 7.310 7.700 -0.390 RESID 123 (P): C 177.534 177.534 176.298 1.236 RESID 123 (P): CA 63.741 63.741 63.264 0.477 RESID 123 (P): CB 31.775 31.775 32.220 -0.445 RESID 124 (I): N 122.925 122.925 122.356 0.569 RESID 124 (I): C 176.283 176.283 174.703 1.580 RESID 124 (I): CA 58.730 58.730 58.053 0.677 RESID 124 (I): CB 37.233 37.233 38.390 -1.157 RESID 124 (I): H 8.174 8.174 8.553 -0.379 RESID 125 (P): C 176.868 176.868 176.956 -0.088 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 30.042 -2.260 RESID 126 (V): N 116.272 116.272 119.101 -2.829 RESID 126 (V): C 176.584 176.584 177.219 -0.635 RESID 126 (V): CA 65.369 65.369 65.547 -0.178 RESID 126 (V): CB 29.835 29.835 30.656 -0.821 RESID 126 (V): H 8.968 8.968 8.044 0.924 RESID 127 (G): N 106.453 106.453 108.274 -1.821 RESID 127 (G): C 174.703 174.703 175.625 -0.922 RESID 127 (G): CA 46.759 46.759 47.247 -0.488 RESID 127 (G): H 7.649 7.649 8.356 -0.707 RESID 128 (E): N 121.659 121.659 122.049 -0.390 RESID 128 (E): C 179.564 179.564 178.786 0.778 RESID 128 (E): CA 57.803 57.803 58.966 -1.163 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.079 1.440 RESID 129 (I): C 176.160 176.160 177.314 -1.154 RESID 129 (I): CA 64.796 64.796 64.950 -0.154 RESID 129 (I): CB 37.048 37.048 37.566 -0.518 RESID 129 (I): H 7.994 7.994 7.936 0.058 RESID 130 (Y): N 117.160 117.160 119.467 -2.307 RESID 130 (Y): C 178.253 178.253 177.086 1.167 RESID 130 (Y): CA 55.169 55.169 59.832 -4.663 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.634 -0.473 RESID 131 (K): N 116.788 116.788 119.500 -2.712 RESID 131 (K): C 177.725 177.725 178.579 -0.854 RESID 131 (K): CA 59.987 59.987 59.770 0.217 RESID 131 (K): CB 31.065 31.065 32.161 -1.097 RESID 131 (K): H 7.892 7.892 7.818 0.074 RESID 132 (R): N 118.026 118.026 119.648 -1.622 RESID 132 (R): C 179.174 179.174 178.756 0.418 RESID 132 (R): CA 59.443 59.443 59.578 -0.134 RESID 132 (R): CB 28.352 28.352 30.032 -1.680 RESID 132 (R): H 7.443 7.443 7.770 -0.327 RESID 133 (W): N 122.221 122.221 118.555 3.666 RESID 133 (W): C 178.412 178.412 178.948 -0.536 RESID 133 (W): CA 57.964 57.964 58.855 -0.891 RESID 133 (W): CB 28.473 28.473 28.591 -0.118 RESID 133 (W): H 7.838 7.838 7.544 0.294 RESID 134 (I): N 119.651 119.651 120.010 -0.359 RESID 134 (I): C 178.206 178.206 178.259 -0.053 RESID 134 (I): CA 64.967 64.967 65.780 -0.813 RESID 134 (I): CB 36.899 36.899 37.449 -0.550 RESID 134 (I): H 8.356 8.356 7.908 0.448 RESID 135 (I): N 121.563 121.563 120.007 1.556 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.746 65.746 65.362 0.384 RESID 135 (I): CB 36.587 36.587 37.688 -1.101 RESID 135 (I): H 8.721 8.721 8.119 0.602 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.841 1.826 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.376 -1.098 RESID 136 (L): H 8.195 8.195 8.218 -0.023 RESID 137 (G): N 108.300 108.300 106.771 1.529 RESID 137 (G): C 175.559 175.559 176.139 -0.580 RESID 137 (G): CA 47.114 47.114 47.160 -0.046 RESID 137 (G): H 8.104 8.104 7.994 0.110 RESID 138 (L): N 123.101 123.101 122.553 0.548 RESID 138 (L): C 178.850 178.850 178.648 0.202 RESID 138 (L): CA 57.568 57.568 57.754 -0.186 RESID 138 (L): CB 40.986 40.986 41.592 -0.606 RESID 138 (L): H 9.333 9.333 8.329 1.004 RESID 139 (N): N 117.852 117.852 117.664 0.188 RESID 139 (N): C 177.742 177.742 177.380 0.362 RESID 139 (N): CA 56.533 56.533 56.533 -0.000 RESID 139 (N): CB 38.540 38.540 38.359 0.181 RESID 139 (N): H 8.600 8.600 8.325 0.275 RESID 140 (K): N 119.693 119.693 120.548 -0.855 RESID 140 (K): C 178.941 178.941 179.079 -0.138 RESID 140 (K): CA 59.532 59.532 58.455 1.077 RESID 140 (K): CB 31.590 31.590 31.988 -0.399 RESID 140 (K): H 7.498 7.498 7.570 -0.072 RESID 141 (I): N 120.496 120.496 120.138 0.358 RESID 141 (I): C 178.242 178.242 177.448 0.794 RESID 141 (I): CA 64.715 64.715 65.763 -1.048 RESID 141 (I): CB 37.361 37.361 38.050 -0.689 RESID 141 (I): H 7.830 7.830 7.844 -0.014 RESID 142 (V): N 118.907 118.907 121.080 -2.173 RESID 142 (V): C 178.837 178.837 177.974 0.863 RESID 142 (V): CA 65.073 65.073 66.034 -0.961 RESID 142 (V): CB 30.815 30.815 32.031 -1.216 RESID 142 (V): H 8.405 8.405 8.247 0.158 RESID 143 (R): N 118.053 118.053 117.975 0.078 RESID 143 (R): C 177.905 177.905 177.871 0.034 RESID 143 (R): CA 57.985 57.985 58.810 -0.825 RESID 143 (R): CB 29.022 29.022 30.559 -1.537 RESID 143 (R): H 7.497 7.497 8.059 -0.562 RESID 144 (M): N 117.938 117.938 117.521 0.417 RESID 144 (M): C 177.038 177.038 177.057 -0.019 RESID 144 (M): CA 57.002 57.002 57.060 -0.059 RESID 144 (M): CB 31.937 31.937 33.809 -1.872 RESID 144 (M): H 7.794 7.794 7.775 0.019 RESID 145 (Y): N 117.996 117.996 116.406 1.590 RESID 145 (Y): C 175.823 175.823 173.779 2.044 RESID 145 (Y): CA 58.392 58.392 58.558 -0.166 RESID 145 (Y): CB 38.055 38.055 35.294 2.761 RESID 145 (Y): H 7.957 7.957 8.105 -0.148 RESID 146 (S): N 117.703 117.703 111.099 6.604 RESID 146 (S): CA 55.843 55.843 55.220 0.623 RESID 146 (S): CB 62.819 62.819 65.145 -2.326 RESID 146 (S): H 7.816 7.816 7.406 0.410 RESID 147 (P): C 177.307 177.307 176.209 1.098 RESID 147 (P): CA 62.982 62.982 62.939 0.043 RESID 147 (P): CB 31.105 31.105 32.347 -1.242 RESID 148 (T): N 114.189 114.189 110.976 3.213 RESID 148 (T): C 174.384 174.384 173.306 1.078 RESID 148 (T): CA 61.754 61.754 61.141 0.613 RESID 148 (T): CB 69.126 69.126 70.116 -0.990 RESID 148 (T): H 8.243 8.243 8.083 0.160 RESID 149 (S): N 118.039 118.039 116.416 1.623 RESID 149 (S): C 176.049 176.049 173.172 2.877 RESID 149 (S): CA 57.084 57.084 57.165 -0.081 RESID 149 (S): CB 63.773 63.773 64.521 -0.748 RESID 149 (S): H 8.209 8.209 8.349 -0.140 RESID 150 (I): N 123.218 123.218 123.147 0.071 RESID 150 (I): C 175.838 175.838 175.239 0.599 RESID 150 (I): CA 61.409 61.409 61.576 -0.167 RESID 150 (I): CB 37.304 37.304 37.544 -0.240 RESID 150 (I): H 8.462 8.462 8.523 -0.061 RESID 151 (L): N 120.025 120.025 123.618 -3.593 RESID 151 (L): C 177.716 177.716 177.246 0.470 RESID 151 (L): CA 56.064 56.064 57.479 -1.415 RESID 151 (L): CB 40.557 40.557 42.191 -1.634 RESID 151 (L): H 7.571 7.571 8.302 -0.731 RESID 152 (D): N 116.908 116.908 114.058 2.850 RESID 152 (D): C 175.895 175.895 175.706 0.189 RESID 152 (D): CA 53.746 53.746 53.139 0.607 RESID 152 (D): CB 41.286 41.286 40.559 0.727 RESID 152 (D): H 7.630 7.630 8.442 -0.812 RESID 153 (I): N 122.319 122.319 123.887 -1.568 RESID 153 (I): C 173.853 173.853 174.789 -0.936 RESID 153 (I): CA 59.638 59.638 60.866 -1.228 RESID 153 (I): CB 34.747 34.747 35.816 -1.069 RESID 153 (I): H 7.403 7.403 7.452 -0.049 RESID 154 (R): N 124.387 124.387 126.081 -1.694 RESID 154 (R): C 175.827 175.827 175.110 0.717 RESID 154 (R): CA 53.765 53.765 53.968 -0.202 RESID 154 (R): CB 31.680 31.680 32.711 -1.031 RESID 154 (R): H 8.139 8.139 7.902 0.237 RESID 155 (Q): N 127.249 127.249 125.467 1.782 RESID 155 (Q): C 177.138 177.138 176.261 0.877 RESID 155 (Q): CA 55.402 55.402 56.180 -0.778 RESID 155 (Q): CB 26.369 26.369 29.017 -2.648 RESID 155 (Q): H 7.672 7.672 7.661 0.011 RESID 156 (G): N 116.938 116.938 113.546 3.392 RESID 156 (G): C 173.487 173.487 174.879 -1.392 RESID 156 (G): CA 44.636 44.636 43.361 1.275 RESID 156 (G): H 9.758 9.758 8.867 0.891 RESID 157 (P): C 177.032 177.032 177.232 -0.200 RESID 157 (P): CA 65.230 65.230 64.673 0.557 RESID 157 (P): CB 29.734 29.734 32.029 -2.296 RESID 158 (K): N 115.461 115.461 116.013 -0.552 RESID 158 (K): C 175.647 175.647 175.710 -0.063 RESID 158 (K): CA 53.583 53.583 55.268 -1.685 RESID 158 (K): CB 31.253 31.253 32.787 -1.534 RESID 158 (K): H 8.450 8.450 8.058 0.392 RESID 159 (E): N 126.095 126.095 122.105 3.990 RESID 159 (E): C 174.613 174.613 174.857 -0.244 RESID 159 (E): CA 53.043 53.043 53.575 -0.532 RESID 159 (E): CB 30.960 30.960 30.316 0.644 RESID 159 (E): H 6.953 6.953 7.557 -0.604 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.217 -0.235 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 124.872 3.415 RESID 161 (F): C 176.802 176.802 176.922 -0.120 RESID 161 (F): CA 62.535 62.535 62.364 0.171 RESID 161 (F): CB 38.448 38.448 39.746 -1.298 RESID 161 (F): H 9.394 9.394 9.165 0.229 RESID 162 (R): N 116.012 116.012 117.364 -1.352 RESID 162 (R): C 177.306 177.306 177.833 -0.527 RESID 162 (R): CA 59.309 59.309 59.071 0.238 RESID 162 (R): CB 28.973 28.973 28.995 -0.022 RESID 162 (R): H 8.971 8.971 8.285 0.686 RESID 163 (D): N 119.311 119.311 120.351 -1.040 RESID 163 (D): C 178.200 178.200 177.691 0.509 RESID 163 (D): CA 56.674 56.674 56.559 0.116 RESID 163 (D): CB 39.404 39.404 40.776 -1.372 RESID 163 (D): H 6.904 6.904 7.729 -0.825 RESID 164 (Y): N 124.751 124.751 121.835 2.916 RESID 164 (Y): C 175.827 175.827 177.616 -1.789 RESID 164 (Y): CA 59.022 59.022 60.890 -1.868 RESID 164 (Y): CB 37.334 37.334 38.211 -0.877 RESID 164 (Y): H 7.530 7.530 7.606 -0.076 RESID 165 (V): N 120.451 120.451 118.886 1.565 RESID 165 (V): C 177.809 177.809 177.715 0.094 RESID 165 (V): CA 65.890 65.890 66.816 -0.926 RESID 165 (V): CB 30.516 30.516 31.091 -0.575 RESID 165 (V): H 8.199 8.199 7.981 0.218 RESID 166 (D): N 117.911 117.911 119.452 -1.541 RESID 166 (D): C 178.810 178.810 178.612 0.198 RESID 166 (D): CA 57.211 57.211 57.400 -0.189 RESID 166 (D): CB 40.419 40.419 40.593 -0.174 RESID 166 (D): H 7.436 7.436 7.762 -0.326 RESID 167 (R): N 119.417 119.417 119.467 -0.050 RESID 167 (R): C 178.956 178.956 178.677 0.279 RESID 167 (R): CA 59.500 59.500 58.918 0.582 RESID 167 (R): CB 29.748 29.748 29.782 -0.034 RESID 167 (R): H 7.846 7.846 7.926 -0.080 RESID 168 (F): N 124.802 124.802 121.537 3.265 RESID 168 (F): C 177.173 177.173 177.105 0.068 RESID 168 (F): CA 61.738 61.738 61.886 -0.148 RESID 168 (F): CB 38.397 38.397 38.751 -0.354 RESID 168 (F): H 8.937 8.937 8.571 0.366 RESID 169 (Y): N 116.773 116.773 119.547 -2.774 RESID 169 (Y): C 178.933 178.933 177.305 1.628 RESID 169 (Y): CA 62.795 62.795 61.712 1.083 RESID 169 (Y): CB 36.463 36.463 38.575 -2.112 RESID 169 (Y): H 8.588 8.588 8.709 -0.121 RESID 170 (K): N 121.137 121.137 119.583 1.554 RESID 170 (K): C 179.460 179.460 178.955 0.505 RESID 170 (K): CA 59.469 59.469 59.839 -0.370 RESID 170 (K): CB 31.416 31.416 32.299 -0.883 RESID 170 (K): H 8.188 8.188 8.334 -0.146 RESID 171 (T): N 117.164 117.164 116.335 0.829 RESID 171 (T): C 175.757 175.757 176.545 -0.788 RESID 171 (T): CA 65.985 65.985 66.152 -0.167 RESID 171 (T): CB 67.866 67.866 68.641 -0.775 RESID 171 (T): H 7.593 7.593 7.849 -0.256 RESID 172 (L): N 122.652 122.652 122.553 0.099 RESID 172 (L): C 178.272 178.272 178.043 0.229 RESID 172 (L): CA 57.093 57.093 57.519 -0.426 RESID 172 (L): CB 41.061 41.061 41.396 -0.335 RESID 172 (L): H 7.822 7.822 8.069 -0.247 RESID 173 (R): N 116.836 116.836 117.810 -0.974 RESID 173 (R): C 177.861 177.861 177.696 0.165 RESID 173 (R): CA 57.454 57.454 57.938 -0.484 RESID 173 (R): CB 28.836 28.836 29.462 -0.626 RESID 173 (R): H 7.868 7.868 7.905 -0.037 RESID 174 (A): N 122.072 122.072 118.668 3.404 RESID 174 (A): C 178.754 178.754 177.276 1.478 RESID 174 (A): CA 53.140 53.140 52.303 0.837 RESID 174 (A): CB 17.696 17.696 19.121 -1.425 RESID 174 (A): H 7.502 7.502 7.236 0.266 RESID 175 (E): N 118.608 118.608 119.403 -0.795 RESID 175 (E): CA 56.862 56.862 55.508 1.354 RESID 175 (E): CB 29.061 29.061 30.545 -1.484 RESID 175 (E): H 7.891 7.891 7.344 0.547 RESID 176 (Q): C 176.010 176.010 174.377 1.633 RESID 176 (Q): CA 55.871 55.871 54.866 1.005 RESID 176 (Q): CB 27.612 27.612 27.050 0.562 RESID 177 (A): N 123.211 123.211 124.410 -1.199 RESID 177 (A): C 177.935 177.935 175.897 2.038 RESID 177 (A): CA 52.492 52.492 51.079 1.413 RESID 177 (A): CB 18.267 18.267 21.023 -2.756 RESID 177 (A): H 7.910 7.910 7.694 0.216 RESID 178 (S): N 114.405 114.405 114.266 0.139 RESID 178 (S): C 174.829 174.829 176.458 -1.629 RESID 178 (S): CA 57.818 57.818 58.012 -0.194 RESID 178 (S): CB 63.324 63.324 64.400 -1.075 RESID 178 (S): H 8.050 8.050 8.379 -0.329 RESID 179 (Q): N 121.601 121.601 122.630 -1.029 RESID 179 (Q): CA 56.477 56.477 59.215 -2.739 RESID 179 (Q): CB 28.612 28.612 28.670 -0.058 RESID 179 (Q): H 8.387 8.387 8.944 -0.557 RESID 182 (K): C 177.038 177.038 178.849 -1.811 RESID 183 (N): N 119.440 119.440 118.850 0.590 RESID 183 (N): C 175.535 175.535 177.100 -1.565 RESID 183 (N): CA 53.510 53.510 56.144 -2.634 RESID 183 (N): CB 38.063 38.063 38.338 -0.275 RESID 183 (N): H 8.361 8.361 8.307 0.054 RESID 184 (A): N 123.874 123.874 122.078 1.796 RESID 184 (A): C 178.395 178.395 179.448 -1.053 RESID 184 (A): CA 53.252 53.252 55.090 -1.838 RESID 184 (A): CB 18.013 18.013 18.286 -0.273 RESID 184 (A): H 8.113 8.113 7.619 0.494 RESID 185 (A): N 122.374 122.374 121.246 1.128 RESID 185 (A): C 179.011 179.011 179.392 -0.381 RESID 185 (A): CA 52.991 52.991 55.587 -2.595 RESID 185 (A): CB 17.509 17.509 18.441 -0.932 RESID 185 (A): H 8.228 8.228 7.850 0.378 RESID 186 (T): N 114.868 114.868 111.389 3.479 RESID 186 (T): C 175.524 175.524 176.594 -1.070 RESID 186 (T): CA 64.805 64.805 65.911 -1.106 RESID 186 (T): CB 68.599 68.599 68.816 -0.217 RESID 186 (T): H 8.065 8.065 8.012 0.053 RESID 187 (E): N 120.429 120.429 121.079 -0.650 RESID 187 (E): C 177.966 177.966 177.767 0.199 RESID 187 (E): CA 59.121 59.121 58.607 0.514 RESID 187 (E): CB 28.388 28.388 30.293 -1.905 RESID 187 (E): H 8.501 8.501 8.158 0.343 RESID 188 (T): N 113.138 113.138 110.000 3.138 RESID 188 (T): C 176.432 176.432 175.871 0.561 RESID 188 (T): CA 64.518 64.518 63.370 1.148 RESID 188 (T): CB 68.412 68.412 70.466 -2.054 RESID 188 (T): H 7.655 7.655 8.183 -0.528 RESID 189 (L): N 123.675 123.675 124.823 -1.148 RESID 189 (L): C 177.464 177.464 177.693 -0.229 RESID 189 (L): CA 57.020 57.020 57.929 -0.909 RESID 189 (L): CB 41.061 41.061 41.741 -0.680 RESID 189 (L): H 7.774 7.774 7.772 0.002 RESID 190 (L): N 119.986 119.986 119.327 0.659 RESID 190 (L): C 180.380 180.380 177.867 2.513 RESID 190 (L): CA 57.020 57.020 57.331 -0.311 RESID 190 (L): CB 40.622 40.622 41.238 -0.616 RESID 190 (L): H 7.555 7.555 7.630 -0.075 RESID 191 (V): N 117.204 117.204 114.634 2.570 RESID 191 (V): C 177.419 177.419 178.814 -1.395 RESID 191 (V): CA 65.633 65.633 65.383 0.250 RESID 191 (V): CB 30.956 30.956 31.703 -0.748 RESID 191 (V): H 7.362 7.362 7.440 -0.078 RESID 192 (Q): N 117.410 117.410 121.344 -3.934 RESID 192 (Q): C 177.688 177.688 177.696 -0.008 RESID 192 (Q): CA 58.390 58.390 58.559 -0.169 RESID 192 (Q): CB 27.993 27.993 28.619 -0.626 RESID 192 (Q): H 7.833 7.833 8.565 -0.732 RESID 193 (N): N 115.828 115.828 115.259 0.569 RESID 193 (N): C 174.885 174.885 173.957 0.928 RESID 193 (N): CA 52.412 52.412 52.778 -0.366 RESID 193 (N): CB 37.762 37.762 39.206 -1.444 RESID 193 (N): H 7.754 7.754 8.429 -0.675 RESID 194 (A): N 124.973 124.973 122.667 2.306 RESID 194 (A): C 175.707 175.707 176.765 -1.058 RESID 194 (A): CA 51.299 51.299 51.926 -0.627 RESID 194 (A): CB 17.899 17.899 19.600 -1.701 RESID 194 (A): H 7.223 7.223 7.473 -0.250 RESID 195 (N): N 119.681 119.681 119.756 -0.075 RESID 195 (N): C 172.979 172.979 175.362 -2.383 RESID 195 (N): CA 50.977 50.977 52.246 -1.269 RESID 195 (N): CB 34.826 34.826 37.699 -2.873 RESID 195 (N): H 8.998 8.998 8.317 0.681 RESID 196 (P): C 178.957 178.957 178.175 0.782 RESID 196 (P): CA 66.313 66.313 66.025 0.288 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 116.186 -0.214 RESID 197 (D): C 179.114 179.114 178.243 0.871 RESID 197 (D): CA 56.882 56.882 56.292 0.590 RESID 197 (D): CB 40.323 40.323 40.744 -0.421 RESID 197 (D): H 7.626 7.626 9.244 -1.618 RESID 198 (C): N 116.920 116.920 119.985 -3.065 RESID 198 (C): C 176.548 176.548 176.000 0.548 RESID 198 (C): CA 63.112 63.112 61.535 1.577 RESID 198 (C): CB 27.065 27.065 27.722 -0.657 RESID 198 (C): H 8.484 8.484 7.936 0.548 RESID 199 (K): N 122.047 122.047 121.159 0.888 RESID 199 (K): C 178.115 178.115 178.574 -0.459 RESID 199 (K): CA 60.964 60.964 60.105 0.859 RESID 199 (K): CB 31.374 31.374 32.382 -1.008 RESID 199 (K): H 9.403 9.403 8.595 0.808 RESID 200 (T): N 113.368 113.368 112.644 0.724 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.421 -1.249 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.431 -0.444 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.411 0.953 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.031 -0.522 RESID 204 (A): C 178.811 178.811 177.609 1.202 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.263 -1.697 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.805 -1.409 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.535 -2.558 RESID 206 (G): C 171.732 171.732 175.023 -3.291 RESID 206 (G): CA 43.912 43.912 44.321 -0.409 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.598 0.505 RESID 207 (P): CA 63.017 63.017 63.923 -0.906 RESID 207 (P): CB 30.945 30.945 32.109 -1.164 RESID 208 (G): N 109.990 109.990 106.982 3.008 RESID 208 (G): C 174.548 174.548 173.580 0.968 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.926 -1.255 RESID 209 (A): C 177.737 177.737 177.459 0.278 RESID 209 (A): CA 52.003 52.003 52.454 -0.451 RESID 209 (A): CB 18.649 18.649 19.464 -0.815 RESID 209 (A): H 7.060 7.060 7.810 -0.750 RESID 210 (T): N 113.573 113.573 118.789 -5.216 RESID 210 (T): C 175.876 175.876 175.919 -0.043 RESID 210 (T): CA 59.969 59.969 61.240 -1.271 RESID 210 (T): CB 70.921 70.921 70.068 0.853 RESID 210 (T): H 8.509 8.509 7.821 0.688 RESID 211 (L): N 122.818 122.818 125.808 -2.990 RESID 211 (L): C 179.156 179.156 178.385 0.771 RESID 211 (L): CA 57.717 57.717 58.343 -0.626 RESID 211 (L): CB 40.094 40.094 41.513 -1.419 RESID 211 (L): H 8.808 8.808 8.730 0.078 RESID 212 (E): N 117.954 117.954 118.408 -0.454 RESID 212 (E): C 179.562 179.562 178.989 0.573 RESID 212 (E): CA 59.912 59.912 60.104 -0.192 RESID 212 (E): CB 28.175 28.175 28.842 -0.667 RESID 212 (E): H 8.486 8.486 8.947 -0.461 RESID 213 (E): N 120.923 120.923 119.128 1.795 RESID 213 (E): C 180.145 180.145 179.220 0.925 RESID 213 (E): CA 59.008 59.008 59.334 -0.326 RESID 213 (E): CB 28.702 28.702 29.330 -0.628 RESID 213 (E): H 7.686 7.686 7.444 0.242 RESID 214 (M): N 120.367 120.367 119.083 1.284 RESID 214 (M): C 177.479 177.479 178.414 -0.935 RESID 214 (M): CA 59.799 59.799 59.757 0.042 RESID 214 (M): CB 32.189 32.189 32.682 -0.493 RESID 214 (M): H 8.438 8.438 8.440 -0.002 RESID 215 (M): N 117.265 117.265 119.333 -2.068 RESID 215 (M): C 179.727 179.727 178.155 1.572 RESID 215 (M): CA 58.940 58.940 58.560 0.380 RESID 215 (M): CB 31.807 31.807 32.099 -0.291 RESID 215 (M): H 8.680 8.680 8.401 0.279 RESID 216 (T): N 117.065 117.065 114.986 2.079 RESID 216 (T): C 176.723 176.723 177.062 -0.339 RESID 216 (T): CA 66.075 66.075 66.480 -0.405 RESID 216 (T): CB 68.120 68.120 68.752 -0.632 RESID 216 (T): H 8.238 8.238 8.035 0.203 RESID 217 (A): N 123.284 123.284 124.564 -1.280 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.436 -0.008 RESID 217 (A): CB 18.026 18.026 18.527 -0.501 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.335 -5.017 RESID 218 (C): C 175.569 175.569 174.064 1.505 RESID 218 (C): CA 59.945 59.945 57.890 2.055 RESID 218 (C): CB 27.627 27.627 28.175 -0.548 RESID 218 (C): H 7.318 7.318 7.663 -0.345 RESID 219 (Q): N 122.549 122.549 121.427 1.122 RESID 219 (Q): C 176.515 176.515 176.293 0.222 RESID 219 (Q): CA 57.863 57.863 57.311 0.552 RESID 219 (Q): CB 27.685 27.685 28.920 -1.235 RESID 219 (Q): H 7.437 7.437 7.429 0.008 RESID 220 (G): N 110.115 110.115 113.868 -3.753 RESID 220 (G): C 174.546 174.546 174.029 0.517 RESID 220 (G): CA 44.931 44.931 45.430 -0.499 RESID 220 (G): H 8.555 8.555 8.694 -0.139 N HA C CA CB H RESID 3 (V): -0.406 ----- -0.290 -1.851 -2.162 -0.118 RESID 4 (Q): 0.694 ----- 1.030 0.131 -0.803 -0.258 RESID 5 (N): 1.008 ----- 0.010 -3.432 -0.942 0.039 RESID 6 (L): -2.877 ----- 1.364 -0.242 -1.431 -0.469 RESID 7 (Q): -1.585 ----- -0.081 0.252 -0.499 -0.455 RESID 8 (G): 0.641 ----- 0.242 -0.064 ----- 0.465 RESID 9 (Q): 1.031 ----- -0.331 -1.206 -0.672 -0.185 RESID 10 (M): -1.523 ----- -0.056 -0.655 -0.695 -0.216 RESID 11 (V): -3.582 ----- 0.012 0.267 -1.660 0.052 RESID 12 (H): -1.509 ----- ----- 1.207 0.895 0.165 RESID 13 (Q): -0.972 ----- 0.209 -0.261 0.652 0.112 RESID 14 (A): -2.647 ----- 0.152 -0.482 -1.576 0.091 RESID 15 (I): -0.341 ----- -1.866 -0.270 -0.682 -0.281 RESID 16 (S): 1.233 ----- -0.004 -0.858 -1.182 -0.025 RESID 17 (P): ----- ----- 0.656 -0.366 -0.724 ----- RESID 18 (R): -0.055 ----- 0.676 -0.335 -0.632 0.257 RESID 19 (T): 1.133 ----- -0.723 -1.103 -0.707 0.227 RESID 20 (L): 0.038 ----- -0.286 -0.775 -1.272 -0.462 RESID 21 (N): -1.278 ----- -0.112 -0.917 -0.551 0.177 RESID 22 (A): -1.226 ----- ----- -0.691 -0.720 -0.344 RESID 23 (W): ----- ----- -2.206 -2.097 -0.542 ----- RESID 24 (V): 0.049 ----- 0.415 0.017 -0.552 0.084 RESID 25 (K): -3.471 ----- 0.045 -1.043 -1.541 0.173 RESID 26 (V): ----- ----- -0.524 -1.094 ----- ----- RESID 27 (V): 1.640 ----- 1.226 -0.856 -0.930 -0.154 RESID 28 (E): 1.018 ----- -0.645 -0.513 -0.554 0.589 RESID 29 (E): -2.172 ----- -0.375 -0.084 -0.353 -0.042 RESID 30 (K): -4.146 ----- 0.952 0.897 1.538 -0.016 RESID 31 (A): 0.037 ----- -3.126 -2.103 -1.824 0.384 RESID 32 (F): -0.055 ----- 0.432 2.825 -1.534 -0.261 RESID 33 (S): -5.177 ----- -1.144 -0.308 0.249 -0.348 RESID 34 (P): ----- ----- 0.210 0.361 -0.980 ----- RESID 35 (E): 0.516 ----- -1.164 -0.659 0.294 -0.244 RESID 36 (V): -2.543 ----- -1.165 -1.524 -0.544 0.162 RESID 37 (I): -0.939 ----- 0.403 0.024 -1.431 -0.086 RESID 38 (P): ----- ----- 1.347 -1.047 -1.758 ----- RESID 39 (M): -0.770 ----- -1.099 0.037 -0.724 -0.588 RESID 40 (F): -0.126 ----- 1.447 -0.223 -1.252 -0.143 RESID 41 (S): 0.220 ----- 0.345 1.128 ----- 0.318 RESID 42 (A): -0.291 ----- 0.114 -0.285 -1.461 0.272 RESID 44 (S): 0.211 ----- 0.546 -0.053 -0.281 -0.202 RESID 45 (E): 1.950 ----- 0.555 0.200 -1.247 -0.179 RESID 46 (G): 3.530 ----- 0.550 0.170 ----- 0.634 RESID 47 (A): -4.635 ----- 1.166 0.661 -0.144 -0.098 RESID 48 (T): -6.586 ----- -0.085 -0.771 0.471 0.672 RESID 49 (P): ----- ----- -1.581 0.434 -1.925 ----- RESID 50 (Q): -0.831 ----- 0.925 0.689 0.070 0.066 RESID 51 (D): 0.094 ----- -0.804 -0.092 0.161 0.237 RESID 52 (L): 0.450 ----- -0.033 -0.363 -2.283 -0.262 RESID 53 (N): 0.726 ----- 0.529 -0.117 -1.745 0.223 RESID 54 (T): 2.156 ----- 0.241 -0.094 -1.196 0.364 RESID 55 (M): 0.093 ----- 0.092 0.378 -0.436 -0.076 RESID 56 (L): 0.047 ----- -0.117 -0.484 -1.189 0.472 RESID 57 (N): -1.012 ----- -0.255 -1.556 -1.170 -0.183 RESID 58 (T): -3.263 ----- -0.980 -1.631 -0.159 -0.350 RESID 59 (V): 5.057 ----- -1.014 2.034 -1.295 -0.213 RESID 60 (G): 2.640 ----- -0.844 -2.376 ----- 0.632 RESID 61 (G): 0.489 ----- -1.471 -1.083 ----- -0.191 RESID 62 (H): -2.789 ----- ----- -0.629 0.582 0.448 RESID 63 (Q): -4.890 ----- 1.064 0.341 -1.486 0.360 RESID 64 (A): 0.387 ----- 1.577 -0.593 -1.062 0.215 RESID 65 (A): 0.303 ----- -0.071 -0.597 -1.043 -0.307 RESID 66 (M): -3.023 ----- 1.382 -2.814 -2.904 -0.159 RESID 67 (Q): 1.255 ----- 0.227 -0.800 -1.962 -0.068 RESID 68 (M): 1.432 ----- 0.500 2.176 0.156 -0.180 RESID 69 (L): 3.079 ----- -0.542 0.507 -0.371 -0.202 RESID 70 (K): -0.679 ----- 0.143 -0.865 -1.467 -0.053 RESID 71 (E): 1.312 ----- 0.109 -0.083 -0.818 0.220 RESID 72 (T): 0.096 ----- -0.498 -0.410 -0.645 0.051 RESID 73 (I): 0.917 ----- -0.759 -0.716 -0.881 -0.257 RESID 74 (N): -0.683 ----- 1.204 -0.961 -1.329 -0.366 RESID 75 (E): 2.103 ----- 0.787 -0.642 -1.065 0.054 RESID 76 (E): 2.119 ----- 0.962 -0.690 -2.316 -0.013 RESID 77 (A): 3.017 ----- -0.696 -0.442 -1.349 0.301 RESID 78 (A): -0.501 ----- 1.131 -0.406 -1.480 -0.243 RESID 79 (E): 1.996 ----- 0.110 -0.847 -1.251 -0.037 RESID 80 (W): -1.380 ----- 1.694 0.650 -0.842 -0.444 RESID 81 (D): 1.182 ----- 0.191 0.261 -1.427 -0.010 RESID 82 (R): 2.339 ----- -0.454 0.520 -0.426 0.372 RESID 83 (L): -0.555 ----- -0.467 -1.752 -0.800 -0.175 RESID 84 (H): 1.655 ----- ----- -0.072 -2.272 -0.106 RESID 85 (P): ----- ----- 0.423 0.234 -1.269 ----- RESID 86 (V): 1.044 ----- 0.925 -0.923 -0.251 -0.123 RESID 87 (H): -0.102 ----- ----- -0.090 -1.671 0.300 RESID 88 (A): -0.664 ----- -0.413 -0.690 -1.081 -0.077 RESID 89 (G): 0.194 ----- -1.703 -0.120 ----- -0.293 RESID 90 (P): ----- ----- 0.678 0.018 -1.227 ----- RESID 91 (I): 0.095 ----- -0.351 -0.048 -0.191 0.041 RESID 92 (A): 0.152 ----- -1.899 -0.862 -1.445 -0.102 RESID 93 (P): ----- ----- 0.983 -0.876 -1.247 ----- RESID 94 (G): 8.576 ----- 0.333 -0.044 ----- 0.476 RESID 95 (Q): 1.506 ----- 0.059 -0.195 -2.546 -0.100 RESID 96 (M): 1.307 ----- 0.626 0.045 -1.648 0.013 RESID 97 (R): -2.922 ----- -0.961 -1.702 -2.361 0.083 RESID 98 (E): -1.572 ----- -0.476 -1.038 -0.891 -0.094 RESID 99 (P): ----- ----- 0.776 0.200 ----- ----- RESID 100 (R): 1.611 ----- -0.017 -2.387 -2.140 1.104 RESID 101 (G): 7.892 ----- -0.025 0.621 ----- 2.333 RESID 102 (S): -0.477 ----- 1.113 -0.719 -1.007 0.766 RESID 103 (D): -0.459 ----- 1.714 -0.612 0.226 -0.052 RESID 104 (I): 7.070 ----- -3.806 1.289 -1.723 -0.093 RESID 105 (A): -5.708 ----- -0.330 -1.542 -1.554 -0.657 RESID 106 (G): -4.334 ----- -1.771 -0.818 ----- -0.372 RESID 107 (T): -1.359 ----- 1.221 -1.482 -0.748 0.231 RESID 108 (T): -5.414 ----- -0.713 -1.147 -0.908 -0.522 RESID 109 (S): -3.612 ----- 0.905 -3.594 1.205 -0.862 RESID 110 (T): -3.828 ----- 0.421 -2.490 0.540 0.455 RESID 111 (L): -2.743 ----- -0.059 -1.351 -1.578 0.131 RESID 112 (Q): -1.809 ----- 1.774 -0.589 -0.912 -0.653 RESID 113 (E): 2.512 ----- -1.293 -0.979 -0.375 -0.885 RESID 114 (Q): -1.386 ----- -0.531 0.211 -1.974 -0.270 RESID 115 (I): -1.578 ----- 1.406 0.206 -0.439 -0.070 RESID 116 (G): 3.319 ----- -0.721 -0.138 ----- -0.120 RESID 117 (W): -1.587 ----- 0.702 1.935 -2.450 0.155 RESID 118 (M): -1.161 ----- 0.119 0.441 0.908 0.096 RESID 119 (T): -2.912 ----- -0.794 -1.126 -0.101 0.011 RESID 120 (H): 0.043 ----- ----- -0.344 -3.071 -0.562 RESID 121 (N): -0.629 ----- -1.233 -2.479 0.524 -0.390 RESID 123 (P): ----- ----- 1.236 0.477 -0.445 ----- RESID 124 (I): 0.569 ----- 1.580 0.677 -1.157 -0.379 RESID 125 (P): ----- ----- -0.088 0.384 -2.260 ----- RESID 126 (V): -2.829 ----- -0.635 -0.178 -0.821 0.924 RESID 127 (G): -1.821 ----- -0.922 -0.488 ----- -0.707 RESID 128 (E): -0.390 ----- 0.778 -1.163 -1.052 -0.080 RESID 129 (I): 1.440 ----- -1.154 -0.154 -0.518 0.058 RESID 130 (Y): -2.307 ----- 1.167 -4.663 -1.962 -0.473 RESID 131 (K): -2.712 ----- -0.854 0.217 -1.097 0.074 RESID 132 (R): -1.622 ----- 0.418 -0.134 -1.680 -0.327 RESID 133 (W): 3.666 ----- -0.536 -0.891 -0.118 0.294 RESID 134 (I): -0.359 ----- -0.053 -0.813 -0.550 0.448 RESID 135 (I): 1.556 ----- 0.374 0.384 -1.101 0.602 RESID 136 (L): 1.994 ----- 1.826 0.318 -1.098 -0.023 RESID 137 (G): 1.529 ----- -0.580 -0.046 ----- 0.110 RESID 138 (L): 0.548 ----- 0.202 -0.186 -0.606 1.004 RESID 139 (N): 0.188 ----- 0.362 -0.000 0.181 0.275 RESID 140 (K): -0.855 ----- -0.138 1.077 -0.399 -0.072 RESID 141 (I): 0.358 ----- 0.794 -1.048 -0.689 -0.014 RESID 142 (V): -2.173 ----- 0.863 -0.961 -1.216 0.158 RESID 143 (R): 0.078 ----- 0.034 -0.825 -1.537 -0.562 RESID 144 (M): 0.417 ----- -0.019 -0.059 -1.872 0.019 RESID 145 (Y): 1.590 ----- 2.044 -0.166 2.761 -0.148 RESID 146 (S): 6.604 ----- ----- 0.623 -2.326 0.410 RESID 147 (P): ----- ----- 1.098 0.043 -1.242 ----- RESID 148 (T): 3.213 ----- 1.078 0.613 -0.990 0.160 RESID 149 (S): 1.623 ----- 2.877 -0.081 -0.748 -0.140 RESID 150 (I): 0.071 ----- 0.599 -0.167 -0.240 -0.061 RESID 151 (L): -3.593 ----- 0.470 -1.415 -1.634 -0.731 RESID 152 (D): 2.850 ----- 0.189 0.607 0.727 -0.812 RESID 153 (I): -1.568 ----- -0.936 -1.228 -1.069 -0.049 RESID 154 (R): -1.694 ----- 0.717 -0.202 -1.031 0.237 RESID 155 (Q): 1.782 ----- 0.877 -0.778 -2.648 0.011 RESID 156 (G): 3.392 ----- -1.392 1.275 ----- 0.891 RESID 157 (P): ----- ----- -0.200 0.557 -2.296 ----- RESID 158 (K): -0.552 ----- -0.063 -1.685 -1.534 0.392 RESID 159 (E): 3.990 ----- -0.244 -0.532 0.644 -0.604 RESID 160 (P): ----- ----- 0.600 -0.235 -0.570 ----- RESID 161 (F): 3.415 ----- -0.120 0.171 -1.298 0.229 RESID 162 (R): -1.352 ----- -0.527 0.238 -0.022 0.686 RESID 163 (D): -1.040 ----- 0.509 0.116 -1.372 -0.825 RESID 164 (Y): 2.916 ----- -1.789 -1.868 -0.877 -0.076 RESID 165 (V): 1.565 ----- 0.094 -0.926 -0.575 0.218 RESID 166 (D): -1.541 ----- 0.198 -0.189 -0.174 -0.326 RESID 167 (R): -0.050 ----- 0.279 0.582 -0.034 -0.080 RESID 168 (F): 3.265 ----- 0.068 -0.148 -0.354 0.366 RESID 169 (Y): -2.774 ----- 1.628 1.083 -2.112 -0.121 RESID 170 (K): 1.554 ----- 0.505 -0.370 -0.883 -0.146 RESID 171 (T): 0.829 ----- -0.788 -0.167 -0.775 -0.256 RESID 172 (L): 0.099 ----- 0.229 -0.426 -0.335 -0.247 RESID 173 (R): -0.974 ----- 0.165 -0.484 -0.626 -0.037 RESID 174 (A): 3.404 ----- 1.478 0.837 -1.425 0.266 RESID 175 (E): -0.795 ----- ----- 1.354 -1.484 0.547 RESID 176 (Q): ----- ----- 1.633 1.005 0.562 ----- RESID 177 (A): -1.199 ----- 2.038 1.413 -2.756 0.216 RESID 178 (S): 0.139 ----- -1.629 -0.194 -1.075 -0.329 RESID 179 (Q): -1.029 ----- ----- -2.739 -0.058 -0.557 RESID 182 (K): ----- ----- -1.811 ----- ----- ----- RESID 183 (N): 0.590 ----- -1.565 -2.634 -0.275 0.054 RESID 184 (A): 1.796 ----- -1.053 -1.838 -0.273 0.494 RESID 185 (A): 1.128 ----- -0.381 -2.595 -0.932 0.378 RESID 186 (T): 3.479 ----- -1.070 -1.106 -0.217 0.053 RESID 187 (E): -0.650 ----- 0.199 0.514 -1.905 0.343 RESID 188 (T): 3.138 ----- 0.561 1.148 -2.054 -0.528 RESID 189 (L): -1.148 ----- -0.229 -0.909 -0.680 0.002 RESID 190 (L): 0.659 ----- 2.513 -0.311 -0.616 -0.075 RESID 191 (V): 2.570 ----- -1.395 0.250 -0.748 -0.078 RESID 192 (Q): -3.934 ----- -0.008 -0.169 -0.626 -0.732 RESID 193 (N): 0.569 ----- 0.928 -0.366 -1.444 -0.675 RESID 194 (A): 2.306 ----- -1.058 -0.627 -1.701 -0.250 RESID 195 (N): -0.075 ----- -2.383 -1.269 -2.873 0.681 RESID 196 (P): ----- ----- 0.782 0.288 -0.608 ----- RESID 197 (D): -0.214 ----- 0.871 0.590 -0.421 -1.618 RESID 198 (C): -3.065 ----- 0.548 1.577 -0.657 0.548 RESID 199 (K): 0.888 ----- -0.459 0.859 -1.008 0.808 RESID 200 (T): 0.724 ----- -0.139 0.457 -0.105 -0.186 RESID 201 (I): 0.997 ----- 0.119 -0.003 -0.585 -0.340 RESID 202 (L): -1.249 ----- 1.685 -0.626 -0.444 -0.081 RESID 203 (K): 0.953 ----- 1.245 0.393 -1.869 -0.047 RESID 204 (A): -0.522 ----- 1.202 1.148 -1.833 -0.343 RESID 205 (L): -1.697 ----- 0.981 1.775 -1.409 0.136 RESID 206 (G): -2.558 ----- -3.291 -0.409 ----- -0.995 RESID 207 (P): ----- ----- 0.505 -0.906 -1.164 ----- RESID 208 (G): 3.008 ----- 0.968 0.462 ----- 0.368 RESID 209 (A): -1.255 ----- 0.278 -0.451 -0.815 -0.750 RESID 210 (T): -5.216 ----- -0.043 -1.271 0.853 0.688 RESID 211 (L): -2.990 ----- 0.771 -0.626 -1.419 0.078 RESID 212 (E): -0.454 ----- 0.573 -0.192 -0.667 -0.461 RESID 213 (E): 1.795 ----- 0.925 -0.326 -0.628 0.242 RESID 214 (M): 1.284 ----- -0.935 0.042 -0.493 -0.002 RESID 215 (M): -2.068 ----- 1.572 0.380 -0.291 0.279 RESID 216 (T): 2.079 ----- -0.339 -0.405 -0.632 0.203 RESID 217 (A): -1.280 ----- 0.993 -0.008 -0.501 -0.276 RESID 218 (C): -5.017 ----- 1.505 2.055 -0.548 -0.345 RESID 219 (Q): 1.122 ----- 0.222 0.552 -1.235 0.008 RESID 220 (G): -3.753 ----- 0.517 -0.499 ----- -0.139 DATA CS_STAT_INFO N RMS: 2.419 ppm Count: 196 Average Difference: 0.048 +/- 2.425 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 206 Average Difference: -0.093 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 214 Average Difference: 0.330 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.287 ppm Count: 196 Average Difference: 0.931 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 196 Average Difference: 0.008 +/- 0.433 ppm ############################################################################ For conformer 72: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.958 4.833 RESID 2 (I): C 175.063 175.063 174.600 0.463 RESID 2 (I): CA 60.065 60.065 59.670 0.395 RESID 2 (I): CB 36.867 36.867 41.265 -4.398 RESID 2 (I): H 8.831 8.831 7.981 0.850 RESID 3 (V): N 123.354 123.354 123.563 -0.209 RESID 3 (V): C 173.617 173.617 173.908 -0.291 RESID 3 (V): CA 58.823 58.823 60.667 -1.845 RESID 3 (V): CB 34.329 34.329 36.416 -2.087 RESID 3 (V): H 8.860 8.860 9.022 -0.162 RESID 4 (Q): N 122.481 122.481 122.043 0.438 RESID 4 (Q): C 176.888 176.888 175.664 1.224 RESID 4 (Q): CA 54.550 54.550 54.604 -0.054 RESID 4 (Q): CB 29.830 29.830 30.736 -0.906 RESID 4 (Q): H 8.296 8.296 8.516 -0.220 RESID 5 (N): N 124.947 124.947 123.058 1.889 RESID 5 (N): C 177.119 177.119 177.400 -0.281 RESID 5 (N): CA 50.735 50.735 53.635 -2.900 RESID 5 (N): CB 38.044 38.044 39.532 -1.488 RESID 5 (N): H 8.826 8.826 8.788 0.038 RESID 6 (L): N 119.183 119.183 124.235 -5.052 RESID 6 (L): C 178.117 178.117 176.960 1.157 RESID 6 (L): CA 56.988 56.988 57.172 -0.184 RESID 6 (L): CB 40.486 40.486 42.075 -1.589 RESID 6 (L): H 8.105 8.105 8.685 -0.580 RESID 7 (Q): N 116.388 116.388 117.664 -1.276 RESID 7 (Q): C 176.227 176.227 176.138 0.089 RESID 7 (Q): CA 55.791 55.791 55.515 0.276 RESID 7 (Q): CB 27.704 27.704 28.752 -1.048 RESID 7 (Q): H 7.501 7.501 8.201 -0.700 RESID 8 (G): N 108.183 108.183 106.770 1.413 RESID 8 (G): C 174.173 174.173 173.979 0.194 RESID 8 (G): CA 45.064 45.064 45.146 -0.082 RESID 8 (G): H 8.026 8.026 7.626 0.400 RESID 9 (Q): N 120.487 120.487 119.308 1.179 RESID 9 (Q): C 175.131 175.131 175.542 -0.411 RESID 9 (Q): CA 53.886 53.886 55.143 -1.257 RESID 9 (Q): CB 28.735 28.735 29.203 -0.468 RESID 9 (Q): H 7.851 7.851 8.036 -0.185 RESID 10 (M): N 121.210 121.210 123.057 -1.847 RESID 10 (M): C 175.932 175.932 176.364 -0.432 RESID 10 (M): CA 53.785 53.785 54.154 -0.369 RESID 10 (M): CB 30.347 30.347 30.980 -0.633 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 116.645 3.771 RESID 11 (V): C 174.205 174.205 173.857 0.348 RESID 11 (V): CA 59.235 59.235 58.479 0.756 RESID 11 (V): CB 34.596 34.596 34.952 -0.356 RESID 11 (V): H 9.040 9.040 8.981 0.059 RESID 12 (H): N 121.909 121.909 121.992 -0.083 RESID 12 (H): CA 56.870 56.870 55.925 0.945 RESID 12 (H): CB 31.668 31.668 31.000 0.668 RESID 12 (H): H 8.642 8.642 8.672 -0.030 RESID 13 (Q): N 126.082 126.082 126.939 -0.857 RESID 13 (Q): C 173.720 173.720 174.059 -0.339 RESID 13 (Q): CA 53.626 53.626 54.154 -0.527 RESID 13 (Q): CB 31.475 31.475 30.762 0.714 RESID 13 (Q): H 7.896 7.896 7.751 0.145 RESID 14 (A): N 125.781 125.781 126.833 -1.052 RESID 14 (A): C 178.131 178.131 177.842 0.289 RESID 14 (A): CA 51.739 51.739 52.198 -0.459 RESID 14 (A): CB 18.009 18.009 19.664 -1.655 RESID 14 (A): H 8.247 8.247 8.291 -0.044 RESID 15 (I): N 121.877 121.877 122.977 -1.100 RESID 15 (I): C 174.650 174.650 176.452 -1.802 RESID 15 (I): CA 61.603 61.603 61.787 -0.184 RESID 15 (I): CB 37.613 37.613 38.169 -0.556 RESID 15 (I): H 8.202 8.202 8.518 -0.316 RESID 16 (S): N 123.697 123.697 123.019 0.678 RESID 16 (S): C 174.298 174.298 174.289 0.009 RESID 16 (S): CA 55.836 55.836 57.652 -1.816 RESID 16 (S): CB 63.057 63.057 63.397 -0.340 RESID 16 (S): H 8.384 8.384 8.462 -0.078 RESID 17 (P): C 178.827 178.827 178.411 0.416 RESID 17 (P): CA 64.869 64.869 65.549 -0.680 RESID 17 (P): CB 31.142 31.142 32.006 -0.864 RESID 18 (R): N 116.504 116.504 117.178 -0.674 RESID 18 (R): C 179.351 179.351 178.166 1.185 RESID 18 (R): CA 58.833 58.833 59.423 -0.590 RESID 18 (R): CB 28.926 28.926 29.971 -1.045 RESID 18 (R): H 7.897 7.897 8.572 -0.675 RESID 19 (T): N 119.908 119.908 117.786 2.122 RESID 19 (T): C 175.817 175.817 176.736 -0.919 RESID 19 (T): CA 65.762 65.762 66.683 -0.921 RESID 19 (T): CB 67.762 67.762 68.420 -0.658 RESID 19 (T): H 7.618 7.618 7.336 0.282 RESID 20 (L): N 121.346 121.346 122.355 -1.009 RESID 20 (L): C 178.591 178.591 179.264 -0.673 RESID 20 (L): CA 57.830 57.830 58.407 -0.577 RESID 20 (L): CB 40.426 40.426 41.649 -1.223 RESID 20 (L): H 7.956 7.956 8.595 -0.639 RESID 21 (N): N 116.331 116.331 117.482 -1.151 RESID 21 (N): C 177.526 177.526 177.451 0.075 RESID 21 (N): CA 55.679 55.679 56.477 -0.798 RESID 21 (N): CB 37.657 37.657 38.819 -1.161 RESID 21 (N): H 8.517 8.517 8.298 0.219 RESID 22 (A): N 122.526 122.526 123.509 -0.983 RESID 22 (A): CA 54.428 54.428 55.184 -0.756 RESID 22 (A): CB 17.409 17.409 18.028 -0.619 RESID 22 (A): H 7.702 7.702 7.981 -0.279 RESID 23 (W): C 175.906 175.906 178.097 -2.191 RESID 23 (W): CA 58.122 58.122 60.127 -2.005 RESID 23 (W): CB 29.341 29.341 29.898 -0.557 RESID 24 (V): N 118.480 118.480 118.328 0.152 RESID 24 (V): C 178.306 178.306 177.844 0.462 RESID 24 (V): CA 66.097 66.097 66.062 0.035 RESID 24 (V): CB 30.675 30.675 31.201 -0.526 RESID 24 (V): H 8.221 8.221 8.109 0.112 RESID 25 (K): N 118.035 118.035 121.523 -3.488 RESID 25 (K): C 178.704 178.704 178.632 0.072 RESID 25 (K): CA 58.386 58.386 59.439 -1.053 RESID 25 (K): CB 30.792 30.792 32.340 -1.548 RESID 25 (K): H 7.698 7.698 7.513 0.185 RESID 26 (V): C 177.469 177.469 177.919 -0.450 RESID 26 (V): CA 65.601 65.601 66.710 -1.109 RESID 27 (V): N 120.533 120.533 118.843 1.690 RESID 27 (V): C 179.017 179.017 177.698 1.319 RESID 27 (V): CA 65.302 65.302 66.084 -0.782 RESID 27 (V): CB 29.846 29.846 30.692 -0.846 RESID 27 (V): H 7.246 7.246 7.366 -0.120 RESID 28 (E): N 119.999 119.999 119.266 0.733 RESID 28 (E): C 178.548 178.548 179.326 -0.778 RESID 28 (E): CA 58.829 58.829 59.356 -0.527 RESID 28 (E): CB 28.996 28.996 29.542 -0.546 RESID 28 (E): H 8.163 8.163 7.586 0.577 RESID 29 (E): N 116.358 116.358 118.247 -1.889 RESID 29 (E): C 178.425 178.425 178.647 -0.222 RESID 29 (E): CA 58.042 58.042 58.085 -0.043 RESID 29 (E): CB 29.953 29.953 30.455 -0.502 RESID 29 (E): H 8.002 8.002 8.033 -0.031 RESID 30 (K): N 115.943 115.943 119.563 -3.620 RESID 30 (K): C 176.723 176.723 175.869 0.854 RESID 30 (K): CA 54.979 54.979 53.972 1.007 RESID 30 (K): CB 31.428 31.428 30.179 1.249 RESID 30 (K): H 8.310 8.310 8.254 0.056 RESID 31 (A): N 123.665 123.665 123.429 0.236 RESID 31 (A): C 174.015 174.015 176.810 -2.795 RESID 31 (A): CA 52.642 52.642 54.512 -1.870 RESID 31 (A): CB 16.588 16.588 18.593 -2.005 RESID 31 (A): H 7.781 7.781 7.323 0.458 RESID 32 (F): N 113.862 113.862 117.336 -3.474 RESID 32 (F): C 174.661 174.661 174.608 0.053 RESID 32 (F): CA 57.609 57.609 56.124 1.485 RESID 32 (F): CB 36.578 36.578 38.206 -1.627 RESID 32 (F): H 7.179 7.179 8.219 -1.040 RESID 33 (S): N 114.864 114.864 117.646 -2.782 RESID 33 (S): C 173.330 173.330 174.871 -1.541 RESID 33 (S): CA 56.575 56.575 55.912 0.663 RESID 33 (S): CB 62.710 62.710 64.303 -1.593 RESID 33 (S): H 7.105 7.105 7.589 -0.484 RESID 34 (P): C 178.587 178.587 178.088 0.499 RESID 34 (P): CA 65.758 65.758 65.239 0.520 RESID 34 (P): CB 30.853 30.853 31.762 -0.909 RESID 35 (E): N 116.240 116.240 118.070 -1.830 RESID 35 (E): C 177.344 177.344 178.377 -1.033 RESID 35 (E): CA 58.325 58.325 58.693 -0.368 RESID 35 (E): CB 28.896 28.896 29.067 -0.171 RESID 35 (E): H 8.506 8.506 7.720 0.786 RESID 36 (V): N 117.206 117.206 119.715 -2.509 RESID 36 (V): C 176.812 176.812 177.152 -0.340 RESID 36 (V): CA 64.643 64.643 66.048 -1.405 RESID 36 (V): CB 30.708 30.708 32.081 -1.373 RESID 36 (V): H 8.179 8.179 7.800 0.379 RESID 37 (I): N 119.576 119.576 120.424 -0.848 RESID 37 (I): C 175.364 175.364 174.853 0.511 RESID 37 (I): CA 67.294 67.294 67.282 0.012 RESID 37 (I): CB 34.031 34.031 35.541 -1.510 RESID 37 (I): H 7.438 7.438 7.572 -0.134 RESID 38 (P): C 180.208 180.208 179.045 1.163 RESID 38 (P): CA 64.991 64.991 65.949 -0.958 RESID 38 (P): CB 29.647 29.647 31.586 -1.939 RESID 39 (M): N 116.413 116.413 116.596 -0.183 RESID 39 (M): C 177.328 177.328 178.314 -0.986 RESID 39 (M): CA 57.774 57.774 57.400 0.374 RESID 39 (M): CB 31.107 31.107 31.607 -0.499 RESID 39 (M): H 7.024 7.024 7.527 -0.503 RESID 40 (F): N 120.989 120.989 121.008 -0.019 RESID 40 (F): C 178.739 178.739 177.292 1.447 RESID 40 (F): CA 61.458 61.458 61.667 -0.209 RESID 40 (F): CB 37.571 37.571 38.933 -1.362 RESID 40 (F): H 8.736 8.736 8.975 -0.239 RESID 41 (S): N 114.834 114.834 115.655 -0.821 RESID 41 (S): C 175.784 175.784 175.775 0.009 RESID 41 (S): CA 61.979 61.979 61.458 0.521 RESID 41 (S): H 8.329 8.329 8.186 0.143 RESID 42 (A): N 122.458 122.458 123.714 -1.256 RESID 42 (A): C 180.324 180.324 180.397 -0.073 RESID 42 (A): CA 54.372 54.372 54.483 -0.110 RESID 42 (A): CB 17.418 17.418 18.930 -1.512 RESID 42 (A): H 7.710 7.710 7.457 0.253 RESID 44 (S): N 109.668 109.668 112.598 -2.930 RESID 44 (S): C 174.789 174.789 173.814 0.975 RESID 44 (S): CA 57.032 57.032 58.096 -1.064 RESID 44 (S): CB 62.801 62.801 62.669 0.132 RESID 44 (S): H 7.079 7.079 7.540 -0.461 RESID 45 (E): N 125.622 125.622 121.456 4.166 RESID 45 (E): C 178.227 178.227 177.006 1.221 RESID 45 (E): CA 57.752 57.752 57.597 0.155 RESID 45 (E): CB 28.288 28.288 29.572 -1.284 RESID 45 (E): H 7.015 7.015 7.045 -0.030 RESID 46 (G): N 115.828 115.828 111.288 4.540 RESID 46 (G): C 174.318 174.318 174.274 0.044 RESID 46 (G): CA 45.438 45.438 44.912 0.526 RESID 46 (G): H 9.212 9.212 8.442 0.770 RESID 47 (A): N 120.284 120.284 124.660 -4.376 RESID 47 (A): C 178.457 178.457 177.073 1.384 RESID 47 (A): CA 52.699 52.699 52.082 0.617 RESID 47 (A): CB 19.291 19.291 19.532 -0.241 RESID 47 (A): H 7.416 7.416 7.457 -0.041 RESID 48 (T): N 109.449 109.449 116.206 -6.757 RESID 48 (T): C 174.625 174.625 174.551 0.074 RESID 48 (T): CA 59.499 59.499 60.439 -0.940 RESID 48 (T): CB 68.913 68.913 68.600 0.313 RESID 48 (T): H 8.718 8.718 8.185 0.533 RESID 49 (P): C 176.943 176.943 178.463 -1.520 RESID 49 (P): CA 66.751 66.751 66.208 0.543 RESID 49 (P): CB 29.736 29.736 31.658 -1.922 RESID 50 (Q): N 116.424 116.424 117.270 -0.846 RESID 50 (Q): C 178.919 178.919 177.843 1.076 RESID 50 (Q): CA 59.693 59.693 59.172 0.521 RESID 50 (Q): CB 28.084 28.084 28.309 -0.226 RESID 50 (Q): H 8.342 8.342 8.232 0.110 RESID 51 (D): N 120.826 120.826 120.407 0.419 RESID 51 (D): C 178.224 178.224 179.038 -0.814 RESID 51 (D): CA 57.228 57.228 57.282 -0.054 RESID 51 (D): CB 40.617 40.617 40.574 0.043 RESID 51 (D): H 7.919 7.919 7.669 0.250 RESID 52 (L): N 120.317 120.317 119.678 0.639 RESID 52 (L): C 178.982 178.982 179.121 -0.139 RESID 52 (L): CA 57.690 57.690 58.188 -0.498 RESID 52 (L): CB 39.442 39.442 41.779 -2.337 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.211 0.952 RESID 53 (N): C 178.149 178.149 177.562 0.587 RESID 53 (N): CA 56.040 56.040 56.054 -0.014 RESID 53 (N): CB 36.716 36.716 38.560 -1.844 RESID 53 (N): H 8.595 8.595 8.397 0.198 RESID 54 (T): N 120.183 120.183 118.029 2.154 RESID 54 (T): C 177.093 177.093 176.361 0.732 RESID 54 (T): CA 66.747 66.747 67.104 -0.357 RESID 54 (T): CB 67.605 67.605 68.926 -1.321 RESID 54 (T): H 8.362 8.362 8.027 0.335 RESID 55 (M): N 120.374 120.374 119.387 0.987 RESID 55 (M): C 179.477 179.477 179.296 0.181 RESID 55 (M): CA 59.922 59.922 57.957 1.965 RESID 55 (M): CB 32.091 32.091 31.562 0.528 RESID 55 (M): H 7.905 7.905 7.979 -0.074 RESID 56 (L): N 121.034 121.034 120.107 0.927 RESID 56 (L): C 178.977 178.977 179.420 -0.443 RESID 56 (L): CA 57.690 57.690 57.553 0.136 RESID 56 (L): CB 40.223 40.223 41.323 -1.100 RESID 56 (L): H 8.525 8.525 8.044 0.481 RESID 57 (N): N 116.447 116.447 118.583 -2.136 RESID 57 (N): C 177.102 177.102 177.739 -0.637 RESID 57 (N): CA 54.773 54.773 56.023 -1.250 RESID 57 (N): CB 37.490 37.490 38.712 -1.222 RESID 57 (N): H 8.375 8.375 8.650 -0.275 RESID 58 (T): N 111.724 111.724 114.743 -3.019 RESID 58 (T): C 174.958 174.958 175.670 -0.712 RESID 58 (T): CA 63.653 63.653 65.256 -1.603 RESID 58 (T): CB 68.986 68.986 69.132 -0.146 RESID 58 (T): H 7.483 7.483 7.868 -0.385 RESID 59 (V): N 120.153 120.153 115.742 4.411 RESID 59 (V): C 175.994 175.994 176.642 -0.648 RESID 59 (V): CA 62.564 62.564 60.528 2.036 RESID 59 (V): CB 30.523 30.523 31.248 -0.725 RESID 59 (V): H 7.307 7.307 7.549 -0.242 RESID 60 (G): N 113.309 113.309 111.052 2.257 RESID 60 (G): C 174.472 174.472 175.253 -0.781 RESID 60 (G): CA 44.892 44.892 47.301 -2.409 RESID 60 (G): H 8.197 8.197 7.504 0.693 RESID 61 (G): N 108.981 108.981 108.560 0.421 RESID 61 (G): C 173.931 173.931 175.410 -1.479 RESID 61 (G): CA 44.938 44.938 45.977 -1.039 RESID 61 (G): H 8.205 8.205 8.392 -0.187 RESID 62 (H): N 119.423 119.423 122.920 -3.497 RESID 62 (H): CA 55.375 55.375 55.687 -0.312 RESID 62 (H): CB 28.338 28.338 27.916 0.422 RESID 62 (H): H 8.249 8.249 7.787 0.462 RESID 63 (Q): N 120.112 120.112 125.279 -5.167 RESID 63 (Q): C 178.619 178.619 177.076 1.543 RESID 63 (Q): CA 60.016 60.016 59.080 0.936 RESID 63 (Q): CB 27.470 27.470 28.238 -0.768 RESID 63 (Q): H 8.312 8.312 8.008 0.304 RESID 64 (A): N 122.070 122.070 121.934 0.136 RESID 64 (A): C 180.645 180.645 179.181 1.464 RESID 64 (A): CA 54.363 54.363 54.455 -0.091 RESID 64 (A): CB 16.830 16.830 17.627 -0.797 RESID 64 (A): H 8.646 8.646 8.445 0.201 RESID 65 (A): N 122.101 122.101 121.710 0.391 RESID 65 (A): C 179.165 179.165 179.213 -0.048 RESID 65 (A): CA 54.323 54.323 54.986 -0.663 RESID 65 (A): CB 17.403 17.403 18.541 -1.138 RESID 65 (A): H 7.938 7.938 8.241 -0.303 RESID 66 (M): N 115.922 115.922 118.458 -2.536 RESID 66 (M): C 179.437 179.437 178.349 1.088 RESID 66 (M): CA 56.210 56.210 58.279 -2.069 RESID 66 (M): CB 29.680 29.680 32.022 -2.342 RESID 66 (M): H 8.328 8.328 8.469 -0.141 RESID 67 (Q): N 120.598 120.598 118.429 2.169 RESID 67 (Q): C 178.374 178.374 178.447 -0.073 RESID 67 (Q): CA 58.420 58.420 58.785 -0.365 RESID 67 (Q): CB 26.882 26.882 28.171 -1.288 RESID 67 (Q): H 8.174 8.174 8.182 -0.008 RESID 68 (M): N 119.693 119.693 120.494 -0.801 RESID 68 (M): C 179.669 179.669 178.407 1.262 RESID 68 (M): CA 58.406 58.406 57.770 0.636 RESID 68 (M): CB 31.717 31.717 32.186 -0.469 RESID 68 (M): H 7.557 7.557 7.678 -0.121 RESID 69 (L): N 123.248 123.248 119.887 3.361 RESID 69 (L): C 178.454 178.454 178.848 -0.394 RESID 69 (L): CA 58.521 58.521 57.991 0.530 RESID 69 (L): CB 40.712 40.712 41.235 -0.523 RESID 69 (L): H 8.287 8.287 8.386 -0.099 RESID 70 (K): N 119.528 119.528 120.130 -0.602 RESID 70 (K): C 178.891 178.891 178.634 0.257 RESID 70 (K): CA 59.369 59.369 60.394 -1.025 RESID 70 (K): CB 30.800 30.800 32.270 -1.470 RESID 70 (K): H 8.306 8.306 8.352 -0.046 RESID 71 (E): N 119.059 119.059 118.138 0.921 RESID 71 (E): C 179.464 179.464 179.217 0.247 RESID 71 (E): CA 59.103 59.103 59.059 0.043 RESID 71 (E): CB 28.395 28.395 29.151 -0.756 RESID 71 (E): H 8.163 8.163 7.927 0.236 RESID 72 (T): N 117.976 117.976 116.872 1.104 RESID 72 (T): C 175.916 175.916 176.489 -0.573 RESID 72 (T): CA 66.907 66.907 67.314 -0.407 RESID 72 (T): CB 68.163 68.163 68.669 -0.506 RESID 72 (T): H 7.794 7.794 7.674 0.120 RESID 73 (I): N 122.293 122.293 122.026 0.267 RESID 73 (I): C 176.844 176.844 177.585 -0.741 RESID 73 (I): CA 65.347 65.347 65.767 -0.420 RESID 73 (I): CB 37.020 37.020 37.840 -0.820 RESID 73 (I): H 8.260 8.260 8.584 -0.324 RESID 74 (N): N 116.956 116.956 118.138 -1.182 RESID 74 (N): C 178.642 178.642 177.604 1.038 RESID 74 (N): CA 55.588 55.588 56.768 -1.180 RESID 74 (N): CB 37.023 37.023 38.188 -1.165 RESID 74 (N): H 8.165 8.165 8.572 -0.407 RESID 75 (E): N 122.128 122.128 120.691 1.437 RESID 75 (E): C 179.549 179.549 178.597 0.952 RESID 75 (E): CA 58.896 58.896 59.067 -0.171 RESID 75 (E): CB 28.408 28.408 29.203 -0.795 RESID 75 (E): H 7.915 7.915 7.861 0.054 RESID 76 (E): N 120.857 120.857 118.963 1.894 RESID 76 (E): C 179.419 179.419 178.592 0.827 RESID 76 (E): CA 57.647 57.647 58.395 -0.748 RESID 76 (E): CB 26.078 26.078 28.410 -2.332 RESID 76 (E): H 8.090 8.090 8.099 -0.009 RESID 77 (A): N 124.318 124.318 121.286 3.032 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.437 54.437 54.864 -0.427 RESID 77 (A): CB 16.640 16.640 17.976 -1.336 RESID 77 (A): H 8.246 8.246 7.934 0.312 RESID 78 (A): N 119.667 119.667 120.571 -0.904 RESID 78 (A): C 181.374 181.374 179.968 1.406 RESID 78 (A): CA 54.261 54.261 54.974 -0.712 RESID 78 (A): CB 16.777 16.777 18.230 -1.452 RESID 78 (A): H 7.439 7.439 7.721 -0.282 RESID 79 (E): N 121.472 121.472 118.963 2.509 RESID 79 (E): C 178.435 178.435 178.523 -0.088 RESID 79 (E): CA 58.099 58.099 58.941 -0.841 RESID 79 (E): CB 28.086 28.086 29.614 -1.528 RESID 79 (E): H 7.696 7.696 7.614 0.082 RESID 80 (W): N 121.572 121.572 122.312 -0.740 RESID 80 (W): C 179.617 179.617 177.987 1.630 RESID 80 (W): CA 61.361 61.361 60.477 0.884 RESID 80 (W): CB 28.839 28.839 29.794 -0.955 RESID 80 (W): H 8.413 8.413 8.712 -0.299 RESID 81 (D): N 120.002 120.002 118.309 1.693 RESID 81 (D): C 178.558 178.558 178.287 0.271 RESID 81 (D): CA 57.136 57.136 57.080 0.056 RESID 81 (D): CB 38.951 38.951 40.905 -1.954 RESID 81 (D): H 8.161 8.161 8.170 -0.009 RESID 82 (R): N 121.010 121.010 118.266 2.744 RESID 82 (R): C 178.218 178.218 178.465 -0.247 RESID 82 (R): CA 58.773 58.773 58.169 0.604 RESID 82 (R): CB 29.605 29.605 29.963 -0.358 RESID 82 (R): H 7.766 7.766 7.463 0.303 RESID 83 (L): N 117.107 117.107 118.456 -1.349 RESID 83 (L): C 176.303 176.303 177.177 -0.874 RESID 83 (L): CA 54.728 54.728 56.614 -1.886 RESID 83 (L): CB 41.570 41.570 42.290 -0.720 RESID 83 (L): H 7.525 7.525 7.944 -0.419 RESID 84 (H): N 117.358 117.358 114.356 3.002 RESID 84 (H): CA 52.667 52.667 52.649 0.018 RESID 84 (H): CB 26.492 26.492 28.634 -2.142 RESID 84 (H): H 7.603 7.603 7.923 -0.320 RESID 85 (P): C 177.121 177.121 176.897 0.224 RESID 85 (P): CA 62.693 62.693 62.620 0.073 RESID 85 (P): CB 30.970 30.970 32.470 -1.500 RESID 86 (V): N 121.059 121.059 119.189 1.870 RESID 86 (V): C 176.303 176.303 176.066 0.237 RESID 86 (V): CA 61.702 61.702 62.702 -1.000 RESID 86 (V): CB 31.957 31.957 32.482 -0.525 RESID 86 (V): H 8.126 8.126 8.055 0.071 RESID 87 (H): N 125.415 125.415 121.396 4.019 RESID 87 (H): CA 55.425 55.425 54.610 0.815 RESID 87 (H): CB 29.192 29.192 30.291 -1.099 RESID 87 (H): H 8.746 8.746 7.880 0.866 RESID 88 (A): N 127.648 127.648 128.097 -0.449 RESID 88 (A): C 177.480 177.480 178.280 -0.800 RESID 88 (A): CA 51.855 51.855 52.560 -0.705 RESID 88 (A): CB 18.400 18.400 18.808 -0.408 RESID 88 (A): H 8.377 8.377 8.670 -0.293 RESID 89 (G): N 109.302 109.302 108.991 0.311 RESID 89 (G): C 171.236 171.236 173.010 -1.774 RESID 89 (G): CA 43.948 43.948 43.821 0.127 RESID 89 (G): H 7.929 7.929 8.366 -0.437 RESID 90 (P): C 176.953 176.953 176.458 0.495 RESID 90 (P): CA 62.511 62.511 62.902 -0.391 RESID 90 (P): CB 31.228 31.228 32.740 -1.512 RESID 91 (I): N 122.181 122.181 117.004 5.177 RESID 91 (I): C 175.776 175.776 175.477 0.299 RESID 91 (I): CA 59.711 59.711 60.362 -0.651 RESID 91 (I): CB 37.679 37.679 38.510 -0.831 RESID 91 (I): H 8.239 8.239 8.070 0.169 RESID 92 (A): N 130.746 130.746 129.931 0.815 RESID 92 (A): C 175.049 175.049 177.329 -2.280 RESID 92 (A): CA 50.054 50.054 50.627 -0.573 RESID 92 (A): CB 17.059 17.059 18.250 -1.191 RESID 92 (A): H 8.260 8.260 8.472 -0.212 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.457 -0.877 RESID 93 (P): CB 30.598 30.598 31.849 -1.252 RESID 94 (G): N 112.275 112.275 103.747 8.528 RESID 94 (G): C 174.269 174.269 173.871 0.398 RESID 94 (G): CA 44.895 44.895 44.930 -0.035 RESID 94 (G): H 8.610 8.610 8.137 0.473 RESID 95 (Q): N 120.052 120.052 118.855 1.197 RESID 95 (Q): C 175.195 175.195 175.306 -0.111 RESID 95 (Q): CA 54.175 54.175 54.274 -0.099 RESID 95 (Q): CB 28.925 28.925 31.268 -2.343 RESID 95 (Q): H 7.785 7.785 7.914 -0.129 RESID 96 (M): N 121.572 121.572 119.818 1.754 RESID 96 (M): C 176.072 176.072 175.881 0.191 RESID 96 (M): CA 54.297 54.297 53.481 0.816 RESID 96 (M): CB 33.491 33.491 34.360 -0.869 RESID 96 (M): H 8.414 8.414 8.307 0.107 RESID 97 (R): N 123.907 123.907 124.507 -0.600 RESID 97 (R): C 174.875 174.875 176.192 -1.317 RESID 97 (R): CA 54.851 54.851 56.426 -1.575 RESID 97 (R): CB 29.102 29.102 31.104 -2.002 RESID 97 (R): H 8.664 8.664 8.620 0.044 RESID 98 (E): N 123.482 123.482 126.175 -2.693 RESID 98 (E): C 174.698 174.698 175.045 -0.347 RESID 98 (E): CA 53.830 53.830 54.706 -0.876 RESID 98 (E): CB 28.870 28.870 29.473 -0.603 RESID 98 (E): H 8.642 8.642 8.815 -0.173 RESID 99 (P): C 177.311 177.311 176.876 0.435 RESID 99 (P): CA 62.255 62.255 62.015 0.240 RESID 100 (R): N 122.208 122.208 120.920 1.288 RESID 100 (R): C 178.541 178.541 178.557 -0.016 RESID 100 (R): CA 52.801 52.801 54.081 -1.280 RESID 100 (R): CB 29.642 29.642 31.350 -1.708 RESID 100 (R): H 9.697 9.697 8.447 1.250 RESID 101 (G): N 117.170 117.170 108.733 8.437 RESID 101 (G): C 176.082 176.082 176.032 0.050 RESID 101 (G): CA 48.020 48.020 47.421 0.599 RESID 101 (G): H 11.573 11.573 9.175 2.398 RESID 102 (S): N 115.094 115.094 115.356 -0.262 RESID 102 (S): C 176.937 176.937 175.860 1.077 RESID 102 (S): CA 60.434 60.434 60.594 -0.160 RESID 102 (S): CB 61.273 61.273 62.322 -1.050 RESID 102 (S): H 9.196 9.196 8.379 0.817 RESID 103 (D): N 123.328 123.328 123.742 -0.414 RESID 103 (D): C 179.792 179.792 177.915 1.877 RESID 103 (D): CA 56.436 56.436 56.936 -0.500 RESID 103 (D): CB 40.620 40.620 40.382 0.238 RESID 103 (D): H 7.310 7.310 7.371 -0.061 RESID 104 (I): N 126.102 126.102 119.006 7.096 RESID 104 (I): C 172.720 172.720 176.519 -3.799 RESID 104 (I): CA 65.307 65.307 64.019 1.288 RESID 104 (I): CB 35.733 35.733 37.444 -1.711 RESID 104 (I): H 7.372 7.372 7.450 -0.078 RESID 105 (A): N 112.554 112.554 118.251 -5.697 RESID 105 (A): C 177.247 177.247 177.570 -0.323 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.904 6.904 7.549 -0.645 RESID 106 (G): N 102.538 102.538 106.862 -4.324 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.742 -0.815 RESID 106 (G): H 6.898 6.898 7.262 -0.364 RESID 107 (T): N 113.544 113.544 115.067 -1.523 RESID 107 (T): C 177.016 177.016 175.660 1.356 RESID 107 (T): CA 63.516 63.516 65.013 -1.497 RESID 107 (T): CB 68.163 68.163 68.963 -0.800 RESID 107 (T): H 8.163 8.163 7.959 0.204 RESID 108 (T): N 106.573 106.573 113.011 -6.438 RESID 108 (T): C 173.268 173.268 174.155 -0.887 RESID 108 (T): CA 60.605 60.605 61.583 -0.978 RESID 108 (T): CB 68.841 68.841 69.642 -0.801 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 117.098 -4.562 RESID 109 (S): C 174.094 174.094 173.683 0.411 RESID 109 (S): CA 53.701 53.701 56.942 -3.241 RESID 109 (S): CB 65.895 65.895 66.759 -0.864 RESID 109 (S): H 7.060 7.060 7.763 -0.703 RESID 110 (T): N 113.004 113.004 114.031 -1.027 RESID 110 (T): C 175.876 175.876 175.698 0.178 RESID 110 (T): CA 59.162 59.162 60.112 -0.950 RESID 110 (T): CB 70.769 70.769 70.376 0.393 RESID 110 (T): H 8.787 8.787 8.371 0.416 RESID 111 (L): N 122.967 122.967 123.805 -0.838 RESID 111 (L): C 178.174 178.174 178.244 -0.070 RESID 111 (L): CA 56.860 56.860 58.089 -1.229 RESID 111 (L): CB 39.984 39.984 41.143 -1.159 RESID 111 (L): H 8.741 8.741 8.703 0.038 RESID 112 (Q): N 116.024 116.024 117.055 -1.031 RESID 112 (Q): C 179.694 179.694 178.516 1.178 RESID 112 (Q): CA 59.104 59.104 59.553 -0.449 RESID 112 (Q): CB 26.831 26.831 27.795 -0.964 RESID 112 (Q): H 8.081 8.081 8.797 -0.716 RESID 113 (E): N 121.141 121.141 119.967 1.174 RESID 113 (E): C 177.759 177.759 179.050 -1.291 RESID 113 (E): CA 58.358 58.358 59.093 -0.735 RESID 113 (E): CB 28.283 28.283 29.143 -0.860 RESID 113 (E): H 7.593 7.593 7.643 -0.050 RESID 114 (Q): N 118.198 118.198 119.381 -1.183 RESID 114 (Q): C 178.242 178.242 178.648 -0.406 RESID 114 (Q): CA 59.583 59.583 59.448 0.135 RESID 114 (Q): CB 26.944 26.944 28.944 -2.000 RESID 114 (Q): H 7.933 7.933 8.159 -0.226 RESID 115 (I): N 118.448 118.448 120.109 -1.661 RESID 115 (I): C 179.560 179.560 178.369 1.191 RESID 115 (I): CA 65.155 65.155 64.785 0.370 RESID 115 (I): CB 37.279 37.279 37.772 -0.492 RESID 115 (I): H 8.568 8.568 8.620 -0.052 RESID 116 (G): N 111.302 111.302 108.083 3.219 RESID 116 (G): C 176.050 176.050 175.615 0.435 RESID 116 (G): CA 46.771 46.771 46.836 -0.065 RESID 116 (G): H 8.091 8.091 8.102 -0.011 RESID 117 (W): N 121.876 121.876 121.090 0.786 RESID 117 (W): C 178.942 178.942 178.198 0.744 RESID 117 (W): CA 61.621 61.621 58.792 2.829 RESID 117 (W): CB 26.857 26.857 29.492 -2.635 RESID 117 (W): H 8.199 8.199 7.827 0.372 RESID 118 (M): N 116.528 116.528 117.954 -1.426 RESID 118 (M): C 177.384 177.384 177.314 0.070 RESID 118 (M): CA 59.275 59.275 57.871 1.403 RESID 118 (M): CB 33.959 33.959 32.555 1.404 RESID 118 (M): H 8.442 8.442 8.360 0.082 RESID 119 (T): N 105.036 105.036 108.513 -3.477 RESID 119 (T): C 173.698 173.698 174.568 -0.870 RESID 119 (T): CA 60.667 60.667 61.567 -0.900 RESID 119 (T): CB 69.513 69.513 69.153 0.360 RESID 119 (T): H 7.840 7.840 7.818 0.022 RESID 120 (H): N 123.828 123.828 123.407 0.421 RESID 120 (H): CA 56.865 56.865 56.439 0.426 RESID 120 (H): CB 28.064 28.064 31.284 -3.220 RESID 120 (H): H 7.160 7.160 7.893 -0.733 RESID 121 (N): N 119.862 119.862 120.370 -0.508 RESID 121 (N): C 172.676 172.676 173.502 -0.826 RESID 121 (N): CA 48.832 48.832 50.872 -2.040 RESID 121 (N): CB 39.097 39.097 38.417 0.680 RESID 121 (N): H 7.310 7.310 7.420 -0.110 RESID 123 (P): C 177.534 177.534 176.086 1.448 RESID 123 (P): CA 63.741 63.741 63.241 0.500 RESID 123 (P): CB 31.775 31.775 32.262 -0.487 RESID 124 (I): N 122.925 122.925 121.964 0.961 RESID 124 (I): C 176.283 176.283 174.807 1.476 RESID 124 (I): CA 58.730 58.730 57.188 1.542 RESID 124 (I): CB 37.233 37.233 37.902 -0.669 RESID 124 (I): H 8.174 8.174 8.637 -0.463 RESID 125 (P): C 176.868 176.868 177.756 -0.888 RESID 125 (P): CA 62.385 62.385 62.006 0.379 RESID 125 (P): CB 27.782 27.782 29.786 -2.004 RESID 126 (V): N 116.272 116.272 118.669 -2.397 RESID 126 (V): C 176.584 176.584 177.089 -0.505 RESID 126 (V): CA 65.369 65.369 65.780 -0.411 RESID 126 (V): CB 29.835 29.835 30.488 -0.653 RESID 126 (V): H 8.968 8.968 8.187 0.781 RESID 127 (G): N 106.453 106.453 108.625 -2.172 RESID 127 (G): C 174.703 174.703 175.409 -0.706 RESID 127 (G): CA 46.759 46.759 47.270 -0.511 RESID 127 (G): H 7.649 7.649 8.448 -0.799 RESID 128 (E): N 121.659 121.659 121.841 -0.182 RESID 128 (E): C 179.564 179.564 178.627 0.937 RESID 128 (E): CA 57.803 57.803 59.103 -1.300 RESID 128 (E): CB 28.427 28.427 29.509 -1.082 RESID 128 (E): H 7.491 7.491 7.526 -0.035 RESID 129 (I): N 121.519 121.519 119.688 1.831 RESID 129 (I): C 176.160 176.160 177.565 -1.405 RESID 129 (I): CA 64.796 64.796 63.621 1.175 RESID 129 (I): CB 37.048 37.048 36.375 0.673 RESID 129 (I): H 7.994 7.994 7.978 0.016 RESID 130 (Y): N 117.160 117.160 120.138 -2.978 RESID 130 (Y): C 178.253 178.253 177.330 0.923 RESID 130 (Y): CA 55.169 55.169 60.296 -5.127 RESID 130 (Y): CB 35.832 35.832 37.762 -1.930 RESID 130 (Y): H 7.161 7.161 7.707 -0.546 RESID 131 (K): N 116.788 116.788 119.337 -2.549 RESID 131 (K): C 177.725 177.725 178.900 -1.175 RESID 131 (K): CA 59.987 59.987 59.809 0.178 RESID 131 (K): CB 31.065 31.065 32.149 -1.084 RESID 131 (K): H 7.892 7.892 7.791 0.101 RESID 132 (R): N 118.026 118.026 118.921 -0.895 RESID 132 (R): C 179.174 179.174 178.977 0.197 RESID 132 (R): CA 59.443 59.443 59.304 0.139 RESID 132 (R): CB 28.352 28.352 29.653 -1.301 RESID 132 (R): H 7.443 7.443 7.816 -0.373 RESID 133 (W): N 122.221 122.221 119.557 2.664 RESID 133 (W): C 178.412 178.412 178.939 -0.527 RESID 133 (W): CA 57.964 57.964 58.966 -1.002 RESID 133 (W): CB 28.473 28.473 28.286 0.187 RESID 133 (W): H 7.838 7.838 7.585 0.253 RESID 134 (I): N 119.651 119.651 119.998 -0.347 RESID 134 (I): C 178.206 178.206 178.255 -0.049 RESID 134 (I): CA 64.967 64.967 65.775 -0.808 RESID 134 (I): CB 36.899 36.899 37.448 -0.549 RESID 134 (I): H 8.356 8.356 7.903 0.453 RESID 135 (I): N 121.563 121.563 120.004 1.559 RESID 135 (I): C 178.458 178.458 178.076 0.382 RESID 135 (I): CA 65.746 65.746 65.355 0.391 RESID 135 (I): CB 36.587 36.587 37.677 -1.090 RESID 135 (I): H 8.721 8.721 8.111 0.610 RESID 136 (L): N 122.910 122.910 120.913 1.997 RESID 136 (L): C 180.667 180.667 178.836 1.831 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.370 -1.092 RESID 136 (L): H 8.195 8.195 8.212 -0.017 RESID 137 (G): N 108.300 108.300 106.954 1.346 RESID 137 (G): C 175.559 175.559 176.079 -0.520 RESID 137 (G): CA 47.114 47.114 47.248 -0.135 RESID 137 (G): H 8.104 8.104 8.053 0.051 RESID 138 (L): N 123.101 123.101 122.751 0.350 RESID 138 (L): C 178.850 178.850 178.759 0.091 RESID 138 (L): CA 57.568 57.568 57.610 -0.042 RESID 138 (L): CB 40.986 40.986 41.416 -0.430 RESID 138 (L): H 9.333 9.333 8.257 1.076 RESID 139 (N): N 117.852 117.852 117.528 0.324 RESID 139 (N): C 177.742 177.742 177.440 0.302 RESID 139 (N): CA 56.533 56.533 56.548 -0.015 RESID 139 (N): CB 38.540 38.540 38.450 0.090 RESID 139 (N): H 8.600 8.600 8.340 0.260 RESID 140 (K): N 119.693 119.693 120.379 -0.686 RESID 140 (K): C 178.941 178.941 179.058 -0.117 RESID 140 (K): CA 59.532 59.532 59.387 0.145 RESID 140 (K): CB 31.590 31.590 32.371 -0.781 RESID 140 (K): H 7.498 7.498 7.546 -0.048 RESID 141 (I): N 120.496 120.496 120.147 0.349 RESID 141 (I): C 178.242 178.242 177.876 0.366 RESID 141 (I): CA 64.715 64.715 65.366 -0.651 RESID 141 (I): CB 37.361 37.361 38.039 -0.678 RESID 141 (I): H 7.830 7.830 7.959 -0.129 RESID 142 (V): N 118.907 118.907 118.486 0.421 RESID 142 (V): C 178.837 178.837 177.150 1.687 RESID 142 (V): CA 65.073 65.073 65.877 -0.804 RESID 142 (V): CB 30.815 30.815 31.264 -0.449 RESID 142 (V): H 8.405 8.405 8.232 0.173 RESID 143 (R): N 118.053 118.053 118.648 -0.595 RESID 143 (R): C 177.905 177.905 178.861 -0.956 RESID 143 (R): CA 57.985 57.985 58.866 -0.881 RESID 143 (R): CB 29.022 29.022 30.462 -1.440 RESID 143 (R): H 7.497 7.497 7.977 -0.480 RESID 144 (M): N 117.938 117.938 118.573 -0.635 RESID 144 (M): C 177.038 177.038 176.491 0.547 RESID 144 (M): CA 57.002 57.002 56.361 0.641 RESID 144 (M): CB 31.937 31.937 33.263 -1.326 RESID 144 (M): H 7.794 7.794 7.589 0.205 RESID 145 (Y): N 117.996 117.996 120.994 -2.998 RESID 145 (Y): C 175.823 175.823 173.745 2.078 RESID 145 (Y): CA 58.392 58.392 58.019 0.373 RESID 145 (Y): CB 38.055 38.055 38.364 -0.309 RESID 145 (Y): H 7.957 7.957 8.052 -0.095 RESID 146 (S): N 117.703 117.703 122.038 -4.335 RESID 146 (S): CA 55.843 55.843 56.189 -0.346 RESID 146 (S): CB 62.819 62.819 63.855 -1.036 RESID 146 (S): H 7.816 7.816 7.695 0.121 RESID 147 (P): C 177.307 177.307 176.464 0.843 RESID 147 (P): CA 62.982 62.982 62.913 0.069 RESID 147 (P): CB 31.105 31.105 31.819 -0.714 RESID 148 (T): N 114.189 114.189 113.773 0.416 RESID 148 (T): C 174.384 174.384 175.625 -1.241 RESID 148 (T): CA 61.754 61.754 61.861 -0.107 RESID 148 (T): CB 69.126 69.126 69.421 -0.295 RESID 148 (T): H 8.243 8.243 8.066 0.177 RESID 149 (S): N 118.039 118.039 115.489 2.550 RESID 149 (S): C 176.049 176.049 175.823 0.226 RESID 149 (S): CA 57.084 57.084 59.790 -2.706 RESID 149 (S): CB 63.773 63.773 63.397 0.376 RESID 149 (S): H 8.209 8.209 8.828 -0.619 RESID 150 (I): N 123.218 123.218 117.398 5.820 RESID 150 (I): C 175.838 175.838 177.025 -1.187 RESID 150 (I): CA 61.409 61.409 62.533 -1.124 RESID 150 (I): CB 37.304 37.304 37.189 0.115 RESID 150 (I): H 8.462 8.462 7.791 0.671 RESID 151 (L): N 120.025 120.025 122.623 -2.598 RESID 151 (L): C 177.716 177.716 177.348 0.368 RESID 151 (L): CA 56.064 56.064 57.187 -1.123 RESID 151 (L): CB 40.557 40.557 42.140 -1.583 RESID 151 (L): H 7.571 7.571 7.745 -0.174 RESID 152 (D): N 116.908 116.908 114.660 2.248 RESID 152 (D): C 175.895 175.895 176.132 -0.237 RESID 152 (D): CA 53.746 53.746 53.089 0.657 RESID 152 (D): CB 41.286 41.286 40.989 0.297 RESID 152 (D): H 7.630 7.630 7.872 -0.242 RESID 153 (I): N 122.319 122.319 123.447 -1.128 RESID 153 (I): C 173.853 173.853 175.217 -1.364 RESID 153 (I): CA 59.638 59.638 60.806 -1.168 RESID 153 (I): CB 34.747 34.747 35.483 -0.736 RESID 153 (I): H 7.403 7.403 7.514 -0.111 RESID 154 (R): N 124.387 124.387 126.304 -1.917 RESID 154 (R): C 175.827 175.827 175.127 0.700 RESID 154 (R): CA 53.765 53.765 54.074 -0.309 RESID 154 (R): CB 31.680 31.680 32.608 -0.927 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 125.526 1.723 RESID 155 (Q): C 177.138 177.138 176.412 0.726 RESID 155 (Q): CA 55.402 55.402 56.076 -0.674 RESID 155 (Q): CB 26.369 26.369 29.244 -2.875 RESID 155 (Q): H 7.672 7.672 7.610 0.062 RESID 156 (G): N 116.938 116.938 113.555 3.383 RESID 156 (G): C 173.487 173.487 174.881 -1.394 RESID 156 (G): CA 44.636 44.636 43.363 1.273 RESID 156 (G): H 9.758 9.758 8.861 0.897 RESID 157 (P): C 177.032 177.032 177.240 -0.208 RESID 157 (P): CA 65.230 65.230 64.674 0.556 RESID 157 (P): CB 29.734 29.734 32.033 -2.299 RESID 158 (K): N 115.461 115.461 116.034 -0.573 RESID 158 (K): C 175.647 175.647 175.711 -0.064 RESID 158 (K): CA 53.583 53.583 55.272 -1.689 RESID 158 (K): CB 31.253 31.253 32.798 -1.545 RESID 158 (K): H 8.450 8.450 8.059 0.391 RESID 159 (E): N 126.095 126.095 122.088 4.007 RESID 159 (E): C 174.613 174.613 174.857 -0.244 RESID 159 (E): CA 53.043 53.043 53.578 -0.535 RESID 159 (E): CB 30.960 30.960 30.317 0.643 RESID 159 (E): H 6.953 6.953 7.558 -0.605 RESID 160 (P): C 177.565 177.565 176.964 0.601 RESID 160 (P): CA 62.981 62.981 63.219 -0.238 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.928 3.359 RESID 161 (F): C 176.802 176.802 176.921 -0.119 RESID 161 (F): CA 62.535 62.535 62.330 0.205 RESID 161 (F): CB 38.448 38.448 39.737 -1.289 RESID 161 (F): H 9.394 9.394 9.166 0.228 RESID 162 (R): N 116.012 116.012 117.185 -1.173 RESID 162 (R): C 177.306 177.306 177.323 -0.017 RESID 162 (R): CA 59.309 59.309 58.978 0.331 RESID 162 (R): CB 28.973 28.973 28.993 -0.020 RESID 162 (R): H 8.971 8.971 8.329 0.642 RESID 163 (D): N 119.311 119.311 120.701 -1.390 RESID 163 (D): C 178.200 178.200 177.615 0.585 RESID 163 (D): CA 56.674 56.674 56.703 -0.029 RESID 163 (D): CB 39.404 39.404 40.867 -1.463 RESID 163 (D): H 6.904 6.904 7.749 -0.845 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.614 -1.787 RESID 164 (Y): CA 59.022 59.022 60.889 -1.867 RESID 164 (Y): CB 37.334 37.334 38.205 -0.871 RESID 164 (Y): H 7.530 7.530 7.607 -0.077 RESID 165 (V): N 120.451 120.451 118.972 1.479 RESID 165 (V): C 177.809 177.809 177.877 -0.068 RESID 165 (V): CA 65.890 65.890 66.838 -0.948 RESID 165 (V): CB 30.516 30.516 31.069 -0.553 RESID 165 (V): H 8.199 8.199 8.016 0.183 RESID 166 (D): N 117.911 117.911 119.598 -1.687 RESID 166 (D): C 178.810 178.810 178.998 -0.188 RESID 166 (D): CA 57.211 57.211 57.484 -0.273 RESID 166 (D): CB 40.419 40.419 40.128 0.291 RESID 166 (D): H 7.436 7.436 7.802 -0.366 RESID 167 (R): N 119.417 119.417 119.671 -0.254 RESID 167 (R): C 178.956 178.956 178.676 0.280 RESID 167 (R): CA 59.500 59.500 59.582 -0.082 RESID 167 (R): CB 29.748 29.748 30.258 -0.510 RESID 167 (R): H 7.846 7.846 7.948 -0.102 RESID 168 (F): N 124.802 124.802 121.502 3.300 RESID 168 (F): C 177.173 177.173 177.136 0.037 RESID 168 (F): CA 61.738 61.738 61.831 -0.093 RESID 168 (F): CB 38.397 38.397 38.772 -0.375 RESID 168 (F): H 8.937 8.937 8.578 0.359 RESID 169 (Y): N 116.773 116.773 119.357 -2.584 RESID 169 (Y): C 178.933 178.933 177.451 1.482 RESID 169 (Y): CA 62.795 62.795 62.325 0.470 RESID 169 (Y): CB 36.463 36.463 38.468 -2.005 RESID 169 (Y): H 8.588 8.588 8.744 -0.156 RESID 170 (K): N 121.137 121.137 119.364 1.773 RESID 170 (K): C 179.460 179.460 179.241 0.219 RESID 170 (K): CA 59.469 59.469 59.423 0.046 RESID 170 (K): CB 31.416 31.416 31.961 -0.545 RESID 170 (K): H 8.188 8.188 8.371 -0.183 RESID 171 (T): N 117.164 117.164 116.593 0.571 RESID 171 (T): C 175.757 175.757 176.053 -0.296 RESID 171 (T): CA 65.985 65.985 66.168 -0.183 RESID 171 (T): CB 67.866 67.866 68.660 -0.794 RESID 171 (T): H 7.593 7.593 7.844 -0.251 RESID 172 (L): N 122.652 122.652 121.878 0.774 RESID 172 (L): C 178.272 178.272 179.076 -0.804 RESID 172 (L): CA 57.093 57.093 57.545 -0.452 RESID 172 (L): CB 41.061 41.061 41.496 -0.435 RESID 172 (L): H 7.822 7.822 8.062 -0.240 RESID 173 (R): N 116.836 116.836 117.815 -0.979 RESID 173 (R): C 177.861 177.861 178.303 -0.442 RESID 173 (R): CA 57.454 57.454 58.154 -0.700 RESID 173 (R): CB 28.836 28.836 29.401 -0.565 RESID 173 (R): H 7.868 7.868 8.002 -0.134 RESID 174 (A): N 122.072 122.072 119.300 2.772 RESID 174 (A): C 178.754 178.754 177.525 1.229 RESID 174 (A): CA 53.140 53.140 52.138 1.002 RESID 174 (A): CB 17.696 17.696 19.005 -1.309 RESID 174 (A): H 7.502 7.502 7.263 0.239 RESID 175 (E): N 118.608 118.608 118.957 -0.349 RESID 175 (E): CA 56.862 56.862 55.556 1.306 RESID 175 (E): CB 29.061 29.061 30.447 -1.386 RESID 175 (E): H 7.891 7.891 7.434 0.457 RESID 176 (Q): C 176.010 176.010 174.244 1.766 RESID 176 (Q): CA 55.871 55.871 54.947 0.924 RESID 176 (Q): CB 27.612 27.612 28.298 -0.686 RESID 177 (A): N 123.211 123.211 125.371 -2.160 RESID 177 (A): C 177.935 177.935 176.206 1.729 RESID 177 (A): CA 52.492 52.492 50.541 1.951 RESID 177 (A): CB 18.267 18.267 21.576 -3.309 RESID 177 (A): H 7.910 7.910 7.888 0.022 RESID 178 (S): N 114.405 114.405 115.317 -0.912 RESID 178 (S): C 174.829 174.829 175.642 -0.813 RESID 178 (S): CA 57.818 57.818 58.425 -0.607 RESID 178 (S): CB 63.324 63.324 64.326 -1.002 RESID 178 (S): H 8.050 8.050 8.715 -0.665 RESID 179 (Q): N 121.601 121.601 121.516 0.085 RESID 179 (Q): CA 56.477 56.477 59.353 -2.876 RESID 179 (Q): CB 28.612 28.612 28.676 -0.064 RESID 179 (Q): H 8.387 8.387 9.091 -0.704 RESID 182 (K): C 177.038 177.038 178.874 -1.836 RESID 183 (N): N 119.440 119.440 119.030 0.410 RESID 183 (N): C 175.535 175.535 177.367 -1.832 RESID 183 (N): CA 53.510 53.510 56.733 -3.223 RESID 183 (N): CB 38.063 38.063 38.506 -0.443 RESID 183 (N): H 8.361 8.361 8.366 -0.005 RESID 184 (A): N 123.874 123.874 122.461 1.413 RESID 184 (A): C 178.395 178.395 179.097 -0.702 RESID 184 (A): CA 53.252 53.252 54.966 -1.714 RESID 184 (A): CB 18.013 18.013 18.316 -0.303 RESID 184 (A): H 8.113 8.113 7.653 0.460 RESID 185 (A): N 122.374 122.374 121.423 0.951 RESID 185 (A): C 179.011 179.011 179.364 -0.353 RESID 185 (A): CA 52.991 52.991 55.489 -2.498 RESID 185 (A): CB 17.509 17.509 18.559 -1.050 RESID 185 (A): H 8.228 8.228 7.851 0.377 RESID 186 (T): N 114.868 114.868 110.184 4.684 RESID 186 (T): C 175.524 175.524 176.895 -1.371 RESID 186 (T): CA 64.805 64.805 65.707 -0.902 RESID 186 (T): CB 68.599 68.599 69.182 -0.583 RESID 186 (T): H 8.065 8.065 8.004 0.061 RESID 187 (E): N 120.429 120.429 120.170 0.259 RESID 187 (E): C 177.966 177.966 177.570 0.396 RESID 187 (E): CA 59.121 59.121 58.452 0.669 RESID 187 (E): CB 28.388 28.388 30.316 -1.928 RESID 187 (E): H 8.501 8.501 8.146 0.355 RESID 188 (T): N 113.138 113.138 113.642 -0.504 RESID 188 (T): C 176.432 176.432 175.875 0.557 RESID 188 (T): CA 64.518 64.518 64.532 -0.014 RESID 188 (T): CB 68.412 68.412 70.341 -1.929 RESID 188 (T): H 7.655 7.655 8.253 -0.598 RESID 189 (L): N 123.675 123.675 123.683 -0.008 RESID 189 (L): C 177.464 177.464 178.293 -0.829 RESID 189 (L): CA 57.020 57.020 58.125 -1.105 RESID 189 (L): CB 41.061 41.061 40.998 0.063 RESID 189 (L): H 7.774 7.774 7.926 -0.152 RESID 190 (L): N 119.986 119.986 120.515 -0.529 RESID 190 (L): C 180.380 180.380 177.894 2.486 RESID 190 (L): CA 57.020 57.020 57.811 -0.791 RESID 190 (L): CB 40.622 40.622 41.193 -0.571 RESID 190 (L): H 7.555 7.555 7.742 -0.187 RESID 191 (V): N 117.204 117.204 112.359 4.845 RESID 191 (V): C 177.419 177.419 178.588 -1.169 RESID 191 (V): CA 65.633 65.633 64.190 1.443 RESID 191 (V): CB 30.956 30.956 31.204 -0.248 RESID 191 (V): H 7.362 7.362 7.303 0.059 RESID 192 (Q): N 117.410 117.410 121.207 -3.797 RESID 192 (Q): C 177.688 177.688 177.743 -0.055 RESID 192 (Q): CA 58.390 58.390 58.577 -0.187 RESID 192 (Q): CB 27.993 27.993 28.628 -0.635 RESID 192 (Q): H 7.833 7.833 8.614 -0.781 RESID 193 (N): N 115.828 115.828 115.045 0.783 RESID 193 (N): C 174.885 174.885 173.963 0.922 RESID 193 (N): CA 52.412 52.412 52.922 -0.510 RESID 193 (N): CB 37.762 37.762 39.351 -1.589 RESID 193 (N): H 7.754 7.754 8.367 -0.613 RESID 194 (A): N 124.973 124.973 122.651 2.322 RESID 194 (A): C 175.707 175.707 176.775 -1.068 RESID 194 (A): CA 51.299 51.299 51.928 -0.629 RESID 194 (A): CB 17.899 17.899 19.609 -1.710 RESID 194 (A): H 7.223 7.223 7.472 -0.249 RESID 195 (N): N 119.681 119.681 119.742 -0.061 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.232 -1.255 RESID 195 (N): CB 34.826 34.826 37.675 -2.849 RESID 195 (N): H 8.998 8.998 8.286 0.712 RESID 196 (P): C 178.957 178.957 178.220 0.737 RESID 196 (P): CA 66.313 66.313 66.022 0.292 RESID 196 (P): CB 31.188 31.188 31.790 -0.602 RESID 197 (D): N 115.972 115.972 117.363 -1.391 RESID 197 (D): C 179.114 179.114 178.069 1.045 RESID 197 (D): CA 56.882 56.882 56.356 0.526 RESID 197 (D): CB 40.323 40.323 40.625 -0.302 RESID 197 (D): H 7.626 7.626 9.209 -1.583 RESID 198 (C): N 116.920 116.920 119.261 -2.341 RESID 198 (C): C 176.548 176.548 176.132 0.416 RESID 198 (C): CA 63.112 63.112 61.793 1.319 RESID 198 (C): CB 27.065 27.065 28.259 -1.194 RESID 198 (C): H 8.484 8.484 7.893 0.591 RESID 199 (K): N 122.047 122.047 121.013 1.034 RESID 199 (K): C 178.115 178.115 178.459 -0.344 RESID 199 (K): CA 60.964 60.964 60.008 0.956 RESID 199 (K): CB 31.374 31.374 32.349 -0.975 RESID 199 (K): H 9.403 9.403 8.553 0.850 RESID 200 (T): N 113.368 113.368 112.653 0.715 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.759 0.460 RESID 200 (T): CB 68.305 68.305 68.409 -0.104 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.759 0.995 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.969 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.380 -1.208 RESID 202 (L): C 180.658 180.658 178.947 1.711 RESID 202 (L): CA 57.088 57.088 57.708 -0.619 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.574 0.790 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.951 0.346 RESID 203 (K): CB 30.704 30.704 32.544 -1.840 RESID 203 (K): H 8.407 8.407 8.468 -0.061 RESID 204 (A): N 120.509 120.509 121.084 -0.575 RESID 204 (A): C 178.811 178.811 177.592 1.219 RESID 204 (A): CA 52.929 52.929 51.775 1.154 RESID 204 (A): CB 17.493 17.493 19.316 -1.823 RESID 204 (A): H 7.076 7.076 7.425 -0.349 RESID 205 (L): N 118.566 118.566 120.440 -1.874 RESID 205 (L): C 178.468 178.468 177.436 1.032 RESID 205 (L): CA 55.890 55.890 54.345 1.545 RESID 205 (L): CB 41.396 41.396 42.409 -1.013 RESID 205 (L): H 7.325 7.325 7.242 0.083 RESID 206 (G): N 104.977 104.977 107.458 -2.481 RESID 206 (G): C 171.732 171.732 174.929 -3.197 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.392 7.392 8.434 -1.042 RESID 207 (P): C 178.103 178.103 177.612 0.491 RESID 207 (P): CA 63.017 63.017 63.913 -0.896 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.870 3.120 RESID 208 (G): C 174.548 174.548 173.991 0.557 RESID 208 (G): CA 44.911 44.911 44.196 0.715 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.847 -0.176 RESID 209 (A): C 177.737 177.737 177.332 0.405 RESID 209 (A): CA 52.003 52.003 52.517 -0.514 RESID 209 (A): CB 18.649 18.649 19.224 -0.575 RESID 209 (A): H 7.060 7.060 7.713 -0.653 RESID 210 (T): N 113.573 113.573 114.597 -1.024 RESID 210 (T): C 175.876 175.876 176.042 -0.166 RESID 210 (T): CA 59.969 59.969 61.610 -1.641 RESID 210 (T): CB 70.921 70.921 70.166 0.755 RESID 210 (T): H 8.509 8.509 8.007 0.502 RESID 211 (L): N 122.818 122.818 124.164 -1.346 RESID 211 (L): C 179.156 179.156 179.145 0.011 RESID 211 (L): CA 57.717 57.717 58.872 -1.155 RESID 211 (L): CB 40.094 40.094 41.232 -1.138 RESID 211 (L): H 8.808 8.808 8.718 0.090 RESID 212 (E): N 117.954 117.954 119.355 -1.401 RESID 212 (E): C 179.562 179.562 178.890 0.672 RESID 212 (E): CA 59.912 59.912 59.869 0.043 RESID 212 (E): CB 28.175 28.175 29.294 -1.119 RESID 212 (E): H 8.486 8.486 8.758 -0.272 RESID 213 (E): N 120.923 120.923 119.454 1.469 RESID 213 (E): C 180.145 180.145 179.061 1.084 RESID 213 (E): CA 59.008 59.008 59.312 -0.304 RESID 213 (E): CB 28.702 28.702 29.308 -0.606 RESID 213 (E): H 7.686 7.686 7.561 0.125 RESID 214 (M): N 120.367 120.367 119.560 0.807 RESID 214 (M): C 177.479 177.479 178.378 -0.899 RESID 214 (M): CA 59.799 59.799 59.924 -0.125 RESID 214 (M): CB 32.189 32.189 32.603 -0.414 RESID 214 (M): H 8.438 8.438 8.410 0.028 RESID 215 (M): N 117.265 117.265 119.602 -2.337 RESID 215 (M): C 179.727 179.727 178.219 1.508 RESID 215 (M): CA 58.940 58.940 58.472 0.468 RESID 215 (M): CB 31.807 31.807 32.121 -0.314 RESID 215 (M): H 8.680 8.680 8.393 0.286 RESID 216 (T): N 117.065 117.065 115.052 2.013 RESID 216 (T): C 176.723 176.723 176.927 -0.204 RESID 216 (T): CA 66.075 66.075 66.222 -0.147 RESID 216 (T): CB 68.120 68.120 68.756 -0.636 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.377 -1.093 RESID 217 (A): C 179.598 179.598 178.368 1.230 RESID 217 (A): CA 54.428 54.428 54.380 0.048 RESID 217 (A): CB 18.026 18.026 18.604 -0.578 RESID 217 (A): H 7.900 7.900 8.085 -0.185 RESID 218 (C): N 111.318 111.318 116.141 -4.823 RESID 218 (C): C 175.569 175.569 174.054 1.515 RESID 218 (C): CA 59.945 59.945 58.102 1.843 RESID 218 (C): CB 27.627 27.627 28.481 -0.854 RESID 218 (C): H 7.318 7.318 7.637 -0.319 RESID 219 (Q): N 122.549 122.549 121.728 0.821 RESID 219 (Q): C 176.515 176.515 176.328 0.187 RESID 219 (Q): CA 57.863 57.863 57.015 0.848 RESID 219 (Q): CB 27.685 27.685 28.268 -0.583 RESID 219 (Q): H 7.437 7.437 7.374 0.063 RESID 220 (G): N 110.115 110.115 113.507 -3.392 RESID 220 (G): C 174.546 174.546 174.019 0.527 RESID 220 (G): CA 44.931 44.931 45.442 -0.511 RESID 220 (G): H 8.555 8.555 8.733 -0.178 N HA C CA CB H RESID 3 (V): -0.209 ----- -0.291 -1.845 -2.087 -0.162 RESID 4 (Q): 0.438 ----- 1.224 -0.054 -0.906 -0.220 RESID 5 (N): 1.889 ----- -0.281 -2.900 -1.488 0.038 RESID 6 (L): -5.052 ----- 1.157 -0.184 -1.589 -0.580 RESID 7 (Q): -1.276 ----- 0.089 0.276 -1.048 -0.700 RESID 8 (G): 1.413 ----- 0.194 -0.082 ----- 0.400 RESID 9 (Q): 1.179 ----- -0.411 -1.257 -0.468 -0.185 RESID 10 (M): -1.847 ----- -0.432 -0.369 -0.633 -0.214 RESID 11 (V): 3.771 ----- 0.348 0.756 -0.356 0.059 RESID 12 (H): -0.083 ----- ----- 0.945 0.668 -0.030 RESID 13 (Q): -0.857 ----- -0.339 -0.527 0.714 0.145 RESID 14 (A): -1.052 ----- 0.289 -0.459 -1.655 -0.044 RESID 15 (I): -1.100 ----- -1.802 -0.184 -0.556 -0.316 RESID 16 (S): 0.678 ----- 0.009 -1.816 -0.340 -0.078 RESID 17 (P): ----- ----- 0.416 -0.680 -0.864 ----- RESID 18 (R): -0.674 ----- 1.185 -0.590 -1.045 -0.675 RESID 19 (T): 2.122 ----- -0.919 -0.921 -0.658 0.282 RESID 20 (L): -1.009 ----- -0.673 -0.577 -1.223 -0.639 RESID 21 (N): -1.151 ----- 0.075 -0.798 -1.161 0.219 RESID 22 (A): -0.983 ----- ----- -0.756 -0.619 -0.279 RESID 23 (W): ----- ----- -2.191 -2.005 -0.557 ----- RESID 24 (V): 0.152 ----- 0.462 0.035 -0.526 0.112 RESID 25 (K): -3.488 ----- 0.072 -1.053 -1.548 0.185 RESID 26 (V): ----- ----- -0.450 -1.109 ----- ----- RESID 27 (V): 1.690 ----- 1.319 -0.782 -0.846 -0.120 RESID 28 (E): 0.733 ----- -0.778 -0.527 -0.546 0.577 RESID 29 (E): -1.889 ----- -0.222 -0.043 -0.502 -0.031 RESID 30 (K): -3.620 ----- 0.854 1.007 1.249 0.056 RESID 31 (A): 0.236 ----- -2.795 -1.870 -2.005 0.458 RESID 32 (F): -3.474 ----- 0.053 1.485 -1.627 -1.040 RESID 33 (S): -2.782 ----- -1.541 0.663 -1.593 -0.484 RESID 34 (P): ----- ----- 0.499 0.520 -0.909 ----- RESID 35 (E): -1.830 ----- -1.033 -0.368 -0.171 0.786 RESID 36 (V): -2.509 ----- -0.340 -1.405 -1.373 0.379 RESID 37 (I): -0.848 ----- 0.511 0.012 -1.510 -0.134 RESID 38 (P): ----- ----- 1.163 -0.958 -1.939 ----- RESID 39 (M): -0.183 ----- -0.986 0.374 -0.499 -0.503 RESID 40 (F): -0.019 ----- 1.447 -0.209 -1.362 -0.239 RESID 41 (S): -0.821 ----- 0.009 0.521 ----- 0.143 RESID 42 (A): -1.256 ----- -0.073 -0.110 -1.512 0.253 RESID 44 (S): -2.930 ----- 0.975 -1.064 0.132 -0.461 RESID 45 (E): 4.166 ----- 1.221 0.155 -1.284 -0.030 RESID 46 (G): 4.540 ----- 0.044 0.526 ----- 0.770 RESID 47 (A): -4.376 ----- 1.384 0.617 -0.241 -0.041 RESID 48 (T): -6.757 ----- 0.074 -0.940 0.313 0.533 RESID 49 (P): ----- ----- -1.520 0.543 -1.922 ----- RESID 50 (Q): -0.846 ----- 1.076 0.521 -0.226 0.110 RESID 51 (D): 0.419 ----- -0.814 -0.054 0.043 0.250 RESID 52 (L): 0.639 ----- -0.139 -0.498 -2.337 -0.300 RESID 53 (N): 0.952 ----- 0.587 -0.014 -1.844 0.198 RESID 54 (T): 2.154 ----- 0.732 -0.357 -1.321 0.335 RESID 55 (M): 0.987 ----- 0.181 1.965 0.528 -0.074 RESID 56 (L): 0.927 ----- -0.443 0.136 -1.100 0.481 RESID 57 (N): -2.136 ----- -0.637 -1.250 -1.222 -0.275 RESID 58 (T): -3.019 ----- -0.712 -1.603 -0.146 -0.385 RESID 59 (V): 4.411 ----- -0.648 2.036 -0.725 -0.242 RESID 60 (G): 2.257 ----- -0.781 -2.409 ----- 0.693 RESID 61 (G): 0.421 ----- -1.479 -1.039 ----- -0.187 RESID 62 (H): -3.497 ----- ----- -0.312 0.422 0.462 RESID 63 (Q): -5.167 ----- 1.543 0.936 -0.768 0.304 RESID 64 (A): 0.136 ----- 1.464 -0.091 -0.797 0.201 RESID 65 (A): 0.391 ----- -0.048 -0.663 -1.138 -0.303 RESID 66 (M): -2.536 ----- 1.088 -2.069 -2.342 -0.141 RESID 67 (Q): 2.169 ----- -0.073 -0.365 -1.288 -0.008 RESID 68 (M): -0.801 ----- 1.262 0.636 -0.469 -0.121 RESID 69 (L): 3.361 ----- -0.394 0.530 -0.523 -0.099 RESID 70 (K): -0.602 ----- 0.257 -1.025 -1.470 -0.046 RESID 71 (E): 0.921 ----- 0.247 0.043 -0.756 0.236 RESID 72 (T): 1.104 ----- -0.573 -0.407 -0.506 0.120 RESID 73 (I): 0.267 ----- -0.741 -0.420 -0.820 -0.324 RESID 74 (N): -1.182 ----- 1.038 -1.180 -1.165 -0.407 RESID 75 (E): 1.437 ----- 0.952 -0.171 -0.795 0.054 RESID 76 (E): 1.894 ----- 0.827 -0.748 -2.332 -0.009 RESID 77 (A): 3.032 ----- -0.687 -0.427 -1.336 0.312 RESID 78 (A): -0.904 ----- 1.406 -0.712 -1.452 -0.282 RESID 79 (E): 2.509 ----- -0.088 -0.841 -1.528 0.082 RESID 80 (W): -0.740 ----- 1.630 0.884 -0.955 -0.299 RESID 81 (D): 1.693 ----- 0.271 0.056 -1.954 -0.009 RESID 82 (R): 2.744 ----- -0.247 0.604 -0.358 0.303 RESID 83 (L): -1.349 ----- -0.874 -1.886 -0.720 -0.419 RESID 84 (H): 3.002 ----- ----- 0.018 -2.142 -0.320 RESID 85 (P): ----- ----- 0.224 0.073 -1.500 ----- RESID 86 (V): 1.870 ----- 0.237 -1.000 -0.525 0.071 RESID 87 (H): 4.019 ----- ----- 0.815 -1.099 0.866 RESID 88 (A): -0.449 ----- -0.800 -0.705 -0.408 -0.293 RESID 89 (G): 0.311 ----- -1.774 0.127 ----- -0.437 RESID 90 (P): ----- ----- 0.495 -0.391 -1.512 ----- RESID 91 (I): 5.177 ----- 0.299 -0.651 -0.831 0.169 RESID 92 (A): 0.815 ----- -2.280 -0.573 -1.191 -0.212 RESID 93 (P): ----- ----- 0.981 -0.877 -1.252 ----- RESID 94 (G): 8.528 ----- 0.398 -0.035 ----- 0.473 RESID 95 (Q): 1.197 ----- -0.111 -0.099 -2.343 -0.129 RESID 96 (M): 1.754 ----- 0.191 0.816 -0.869 0.107 RESID 97 (R): -0.600 ----- -1.317 -1.575 -2.002 0.044 RESID 98 (E): -2.693 ----- -0.347 -0.876 -0.603 -0.173 RESID 99 (P): ----- ----- 0.435 0.240 ----- ----- RESID 100 (R): 1.288 ----- -0.016 -1.280 -1.708 1.250 RESID 101 (G): 8.437 ----- 0.050 0.599 ----- 2.398 RESID 102 (S): -0.262 ----- 1.077 -0.160 -1.050 0.817 RESID 103 (D): -0.414 ----- 1.877 -0.500 0.238 -0.061 RESID 104 (I): 7.096 ----- -3.799 1.288 -1.711 -0.078 RESID 105 (A): -5.697 ----- -0.323 -1.536 -1.542 -0.645 RESID 106 (G): -4.324 ----- -1.766 -0.815 ----- -0.364 RESID 107 (T): -1.523 ----- 1.356 -1.497 -0.800 0.204 RESID 108 (T): -6.438 ----- -0.887 -0.978 -0.801 -0.518 RESID 109 (S): -4.562 ----- 0.411 -3.241 -0.864 -0.703 RESID 110 (T): -1.027 ----- 0.178 -0.950 0.393 0.416 RESID 111 (L): -0.838 ----- -0.070 -1.229 -1.159 0.038 RESID 112 (Q): -1.031 ----- 1.178 -0.449 -0.964 -0.716 RESID 113 (E): 1.174 ----- -1.291 -0.735 -0.860 -0.050 RESID 114 (Q): -1.183 ----- -0.406 0.135 -2.000 -0.226 RESID 115 (I): -1.661 ----- 1.191 0.370 -0.492 -0.052 RESID 116 (G): 3.219 ----- 0.435 -0.065 ----- -0.011 RESID 117 (W): 0.786 ----- 0.744 2.829 -2.635 0.372 RESID 118 (M): -1.426 ----- 0.070 1.403 1.404 0.082 RESID 119 (T): -3.477 ----- -0.870 -0.900 0.360 0.022 RESID 120 (H): 0.421 ----- ----- 0.426 -3.220 -0.733 RESID 121 (N): -0.508 ----- -0.826 -2.040 0.680 -0.110 RESID 123 (P): ----- ----- 1.448 0.500 -0.487 ----- RESID 124 (I): 0.961 ----- 1.476 1.542 -0.669 -0.463 RESID 125 (P): ----- ----- -0.888 0.379 -2.004 ----- RESID 126 (V): -2.397 ----- -0.505 -0.411 -0.653 0.781 RESID 127 (G): -2.172 ----- -0.706 -0.511 ----- -0.799 RESID 128 (E): -0.182 ----- 0.937 -1.300 -1.082 -0.035 RESID 129 (I): 1.831 ----- -1.405 1.175 0.673 0.016 RESID 130 (Y): -2.978 ----- 0.923 -5.127 -1.930 -0.546 RESID 131 (K): -2.549 ----- -1.175 0.178 -1.084 0.101 RESID 132 (R): -0.895 ----- 0.197 0.139 -1.301 -0.373 RESID 133 (W): 2.664 ----- -0.527 -1.002 0.187 0.253 RESID 134 (I): -0.347 ----- -0.049 -0.808 -0.549 0.453 RESID 135 (I): 1.559 ----- 0.382 0.391 -1.090 0.610 RESID 136 (L): 1.997 ----- 1.831 0.321 -1.092 -0.017 RESID 137 (G): 1.346 ----- -0.520 -0.135 ----- 0.051 RESID 138 (L): 0.350 ----- 0.091 -0.042 -0.430 1.076 RESID 139 (N): 0.324 ----- 0.302 -0.015 0.090 0.260 RESID 140 (K): -0.686 ----- -0.117 0.145 -0.781 -0.048 RESID 141 (I): 0.349 ----- 0.366 -0.651 -0.678 -0.129 RESID 142 (V): 0.421 ----- 1.687 -0.804 -0.449 0.173 RESID 143 (R): -0.595 ----- -0.956 -0.881 -1.440 -0.480 RESID 144 (M): -0.635 ----- 0.547 0.641 -1.326 0.205 RESID 145 (Y): -2.998 ----- 2.078 0.373 -0.309 -0.095 RESID 146 (S): -4.335 ----- ----- -0.346 -1.036 0.121 RESID 147 (P): ----- ----- 0.843 0.069 -0.714 ----- RESID 148 (T): 0.416 ----- -1.241 -0.107 -0.295 0.177 RESID 149 (S): 2.550 ----- 0.226 -2.706 0.376 -0.619 RESID 150 (I): 5.820 ----- -1.187 -1.124 0.115 0.671 RESID 151 (L): -2.598 ----- 0.368 -1.123 -1.583 -0.174 RESID 152 (D): 2.248 ----- -0.237 0.657 0.297 -0.242 RESID 153 (I): -1.128 ----- -1.364 -1.168 -0.736 -0.111 RESID 154 (R): -1.917 ----- 0.700 -0.309 -0.927 0.238 RESID 155 (Q): 1.723 ----- 0.726 -0.674 -2.875 0.062 RESID 156 (G): 3.383 ----- -1.394 1.273 ----- 0.897 RESID 157 (P): ----- ----- -0.208 0.556 -2.299 ----- RESID 158 (K): -0.573 ----- -0.064 -1.689 -1.545 0.391 RESID 159 (E): 4.007 ----- -0.244 -0.535 0.643 -0.605 RESID 160 (P): ----- ----- 0.601 -0.238 -0.571 ----- RESID 161 (F): 3.359 ----- -0.119 0.205 -1.289 0.228 RESID 162 (R): -1.173 ----- -0.017 0.331 -0.020 0.642 RESID 163 (D): -1.390 ----- 0.585 -0.029 -1.463 -0.845 RESID 164 (Y): 2.935 ----- -1.787 -1.867 -0.871 -0.077 RESID 165 (V): 1.479 ----- -0.068 -0.948 -0.553 0.183 RESID 166 (D): -1.687 ----- -0.188 -0.273 0.291 -0.366 RESID 167 (R): -0.254 ----- 0.280 -0.082 -0.510 -0.102 RESID 168 (F): 3.300 ----- 0.037 -0.093 -0.375 0.359 RESID 169 (Y): -2.584 ----- 1.482 0.470 -2.005 -0.156 RESID 170 (K): 1.773 ----- 0.219 0.046 -0.545 -0.183 RESID 171 (T): 0.571 ----- -0.296 -0.183 -0.794 -0.251 RESID 172 (L): 0.774 ----- -0.804 -0.452 -0.435 -0.240 RESID 173 (R): -0.979 ----- -0.442 -0.700 -0.565 -0.134 RESID 174 (A): 2.772 ----- 1.229 1.002 -1.309 0.239 RESID 175 (E): -0.349 ----- ----- 1.306 -1.386 0.457 RESID 176 (Q): ----- ----- 1.766 0.924 -0.686 ----- RESID 177 (A): -2.160 ----- 1.729 1.951 -3.309 0.022 RESID 178 (S): -0.912 ----- -0.813 -0.607 -1.002 -0.665 RESID 179 (Q): 0.085 ----- ----- -2.876 -0.064 -0.704 RESID 182 (K): ----- ----- -1.836 ----- ----- ----- RESID 183 (N): 0.410 ----- -1.832 -3.223 -0.443 -0.005 RESID 184 (A): 1.413 ----- -0.702 -1.714 -0.303 0.460 RESID 185 (A): 0.951 ----- -0.353 -2.498 -1.050 0.377 RESID 186 (T): 4.684 ----- -1.371 -0.902 -0.583 0.061 RESID 187 (E): 0.259 ----- 0.396 0.669 -1.928 0.355 RESID 188 (T): -0.504 ----- 0.557 -0.014 -1.929 -0.598 RESID 189 (L): -0.008 ----- -0.829 -1.105 0.063 -0.152 RESID 190 (L): -0.529 ----- 2.486 -0.791 -0.571 -0.187 RESID 191 (V): 4.845 ----- -1.169 1.443 -0.248 0.059 RESID 192 (Q): -3.797 ----- -0.055 -0.187 -0.635 -0.781 RESID 193 (N): 0.783 ----- 0.922 -0.510 -1.589 -0.613 RESID 194 (A): 2.322 ----- -1.068 -0.629 -1.710 -0.249 RESID 195 (N): -0.061 ----- -2.384 -1.255 -2.849 0.712 RESID 196 (P): ----- ----- 0.737 0.292 -0.602 ----- RESID 197 (D): -1.391 ----- 1.045 0.526 -0.302 -1.583 RESID 198 (C): -2.341 ----- 0.416 1.319 -1.194 0.591 RESID 199 (K): 1.034 ----- -0.344 0.956 -0.975 0.850 RESID 200 (T): 0.715 ----- -0.141 0.460 -0.104 -0.187 RESID 201 (I): 0.995 ----- 0.117 -0.003 -0.586 -0.341 RESID 202 (L): -1.208 ----- 1.711 -0.619 -0.445 -0.081 RESID 203 (K): 0.790 ----- 1.247 0.346 -1.840 -0.061 RESID 204 (A): -0.575 ----- 1.219 1.154 -1.823 -0.349 RESID 205 (L): -1.874 ----- 1.032 1.545 -1.013 0.083 RESID 206 (G): -2.481 ----- -3.197 -0.418 ----- -1.042 RESID 207 (P): ----- ----- 0.491 -0.896 -1.157 ----- RESID 208 (G): 3.120 ----- 0.557 0.715 ----- 0.570 RESID 209 (A): -0.176 ----- 0.405 -0.514 -0.575 -0.653 RESID 210 (T): -1.024 ----- -0.166 -1.641 0.755 0.502 RESID 211 (L): -1.346 ----- 0.011 -1.155 -1.138 0.090 RESID 212 (E): -1.401 ----- 0.672 0.043 -1.119 -0.272 RESID 213 (E): 1.469 ----- 1.084 -0.304 -0.606 0.125 RESID 214 (M): 0.807 ----- -0.899 -0.125 -0.414 0.028 RESID 215 (M): -2.337 ----- 1.508 0.468 -0.314 0.286 RESID 216 (T): 2.013 ----- -0.204 -0.147 -0.636 0.254 RESID 217 (A): -1.093 ----- 1.230 0.048 -0.578 -0.185 RESID 218 (C): -4.823 ----- 1.515 1.843 -0.854 -0.319 RESID 219 (Q): 0.821 ----- 0.187 0.848 -0.583 0.063 RESID 220 (G): -3.392 ----- 0.527 -0.511 ----- -0.178 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 196 Average Difference: -0.033 +/- 2.490 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 206 Average Difference: -0.038 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 214 Average Difference: 0.297 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 196 Average Difference: 0.914 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 196 Average Difference: 0.007 +/- 0.455 ppm ############################################################################ For conformer 73: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.890 4.901 RESID 2 (I): C 175.063 175.063 174.542 0.521 RESID 2 (I): CA 60.065 60.065 59.890 0.175 RESID 2 (I): CB 36.867 36.867 41.183 -4.316 RESID 2 (I): H 8.831 8.831 8.071 0.760 RESID 3 (V): N 123.354 123.354 124.349 -0.995 RESID 3 (V): C 173.617 173.617 173.462 0.155 RESID 3 (V): CA 58.823 58.823 60.083 -1.260 RESID 3 (V): CB 34.329 34.329 36.866 -2.537 RESID 3 (V): H 8.860 8.860 9.013 -0.153 RESID 4 (Q): N 122.481 122.481 123.988 -1.507 RESID 4 (Q): C 176.888 176.888 175.613 1.275 RESID 4 (Q): CA 54.550 54.550 54.726 -0.176 RESID 4 (Q): CB 29.830 29.830 30.554 -0.724 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.116 1.831 RESID 5 (N): C 177.119 177.119 177.424 -0.305 RESID 5 (N): CA 50.735 50.735 53.619 -2.884 RESID 5 (N): CB 38.044 38.044 39.465 -1.421 RESID 5 (N): H 8.826 8.826 8.754 0.072 RESID 6 (L): N 119.183 119.183 124.005 -4.822 RESID 6 (L): C 178.117 178.117 177.363 0.754 RESID 6 (L): CA 56.988 56.988 57.248 -0.260 RESID 6 (L): CB 40.486 40.486 42.128 -1.642 RESID 6 (L): H 8.105 8.105 8.665 -0.560 RESID 7 (Q): N 116.388 116.388 117.628 -1.240 RESID 7 (Q): C 176.227 176.227 175.953 0.274 RESID 7 (Q): CA 55.791 55.791 55.546 0.245 RESID 7 (Q): CB 27.704 27.704 28.724 -1.020 RESID 7 (Q): H 7.501 7.501 8.233 -0.732 RESID 8 (G): N 108.183 108.183 106.067 2.116 RESID 8 (G): C 174.173 174.173 173.976 0.197 RESID 8 (G): CA 45.064 45.064 45.106 -0.042 RESID 8 (G): H 8.026 8.026 7.543 0.483 RESID 9 (Q): N 120.487 120.487 119.347 1.140 RESID 9 (Q): C 175.131 175.131 175.481 -0.350 RESID 9 (Q): CA 53.886 53.886 55.244 -1.358 RESID 9 (Q): CB 28.735 28.735 29.243 -0.508 RESID 9 (Q): H 7.851 7.851 8.007 -0.156 RESID 10 (M): N 121.210 121.210 122.631 -1.421 RESID 10 (M): C 175.932 175.932 176.607 -0.675 RESID 10 (M): CA 53.785 53.785 53.747 0.038 RESID 10 (M): CB 30.347 30.347 30.921 -0.574 RESID 10 (M): H 8.400 8.400 8.589 -0.189 RESID 11 (V): N 120.416 120.416 120.220 0.196 RESID 11 (V): C 174.205 174.205 174.260 -0.055 RESID 11 (V): CA 59.235 59.235 59.032 0.203 RESID 11 (V): CB 34.596 34.596 35.007 -0.411 RESID 11 (V): H 9.040 9.040 8.909 0.131 RESID 12 (H): N 121.909 121.909 119.451 2.458 RESID 12 (H): CA 56.870 56.870 54.127 2.743 RESID 12 (H): CB 31.668 31.668 30.337 1.331 RESID 12 (H): H 8.642 8.642 7.531 1.111 RESID 13 (Q): N 126.082 126.082 124.016 2.066 RESID 13 (Q): C 173.720 173.720 174.619 -0.899 RESID 13 (Q): CA 53.626 53.626 54.356 -0.730 RESID 13 (Q): CB 31.475 31.475 30.602 0.873 RESID 13 (Q): H 7.896 7.896 8.194 -0.298 RESID 14 (A): N 125.781 125.781 127.639 -1.858 RESID 14 (A): C 178.131 178.131 177.965 0.166 RESID 14 (A): CA 51.739 51.739 52.312 -0.573 RESID 14 (A): CB 18.009 18.009 19.542 -1.533 RESID 14 (A): H 8.247 8.247 8.354 -0.107 RESID 15 (I): N 121.877 121.877 121.539 0.338 RESID 15 (I): C 174.650 174.650 176.739 -2.089 RESID 15 (I): CA 61.603 61.603 61.599 0.004 RESID 15 (I): CB 37.613 37.613 37.946 -0.333 RESID 15 (I): H 8.202 8.202 8.410 -0.208 RESID 16 (S): N 123.697 123.697 121.820 1.877 RESID 16 (S): C 174.298 174.298 174.533 -0.235 RESID 16 (S): CA 55.836 55.836 56.649 -0.813 RESID 16 (S): CB 63.057 63.057 64.241 -1.184 RESID 16 (S): H 8.384 8.384 8.424 -0.040 RESID 17 (P): C 178.827 178.827 178.085 0.742 RESID 17 (P): CA 64.869 64.869 65.196 -0.327 RESID 17 (P): CB 31.142 31.142 31.766 -0.624 RESID 18 (R): N 116.504 116.504 117.305 -0.801 RESID 18 (R): C 179.351 179.351 177.937 1.414 RESID 18 (R): CA 58.833 58.833 59.832 -0.999 RESID 18 (R): CB 28.926 28.926 30.099 -1.173 RESID 18 (R): H 7.897 7.897 7.679 0.218 RESID 19 (T): N 119.908 119.908 117.786 2.122 RESID 19 (T): C 175.817 175.817 176.749 -0.932 RESID 19 (T): CA 65.762 65.762 66.694 -0.932 RESID 19 (T): CB 67.762 67.762 68.403 -0.641 RESID 19 (T): H 7.618 7.618 7.346 0.272 RESID 20 (L): N 121.346 121.346 121.668 -0.322 RESID 20 (L): C 178.591 178.591 178.844 -0.253 RESID 20 (L): CA 57.830 57.830 58.238 -0.408 RESID 20 (L): CB 40.426 40.426 41.487 -1.061 RESID 20 (L): H 7.956 7.956 8.560 -0.604 RESID 21 (N): N 116.331 116.331 117.342 -1.011 RESID 21 (N): C 177.526 177.526 177.379 0.147 RESID 21 (N): CA 55.679 55.679 56.150 -0.471 RESID 21 (N): CB 37.657 37.657 38.344 -0.687 RESID 21 (N): H 8.517 8.517 8.302 0.215 RESID 22 (A): N 122.526 122.526 123.333 -0.807 RESID 22 (A): CA 54.428 54.428 55.160 -0.732 RESID 22 (A): CB 17.409 17.409 18.122 -0.713 RESID 22 (A): H 7.702 7.702 7.964 -0.262 RESID 23 (W): C 175.906 175.906 178.101 -2.195 RESID 23 (W): CA 58.122 58.122 60.171 -2.049 RESID 23 (W): CB 29.341 29.341 29.858 -0.517 RESID 24 (V): N 118.480 118.480 119.574 -1.094 RESID 24 (V): C 178.306 178.306 177.516 0.790 RESID 24 (V): CA 66.097 66.097 65.718 0.379 RESID 24 (V): CB 30.675 30.675 31.511 -0.836 RESID 24 (V): H 8.221 8.221 8.183 0.038 RESID 25 (K): N 118.035 118.035 120.957 -2.922 RESID 25 (K): C 178.704 178.704 178.564 0.140 RESID 25 (K): CA 58.386 58.386 59.750 -1.364 RESID 25 (K): CB 30.792 30.792 32.309 -1.517 RESID 25 (K): H 7.698 7.698 7.510 0.188 RESID 26 (V): C 177.469 177.469 177.990 -0.521 RESID 26 (V): CA 65.601 65.601 66.652 -1.051 RESID 27 (V): N 120.533 120.533 118.738 1.795 RESID 27 (V): C 179.017 179.017 177.768 1.249 RESID 27 (V): CA 65.302 65.302 66.003 -0.701 RESID 27 (V): CB 29.846 29.846 30.635 -0.789 RESID 27 (V): H 7.246 7.246 7.364 -0.118 RESID 28 (E): N 119.999 119.999 118.958 1.041 RESID 28 (E): C 178.548 178.548 179.253 -0.705 RESID 28 (E): CA 58.829 58.829 59.487 -0.658 RESID 28 (E): CB 28.996 28.996 29.496 -0.500 RESID 28 (E): H 8.163 8.163 7.502 0.661 RESID 29 (E): N 116.358 116.358 118.970 -2.612 RESID 29 (E): C 178.425 178.425 178.904 -0.479 RESID 29 (E): CA 58.042 58.042 57.901 0.141 RESID 29 (E): CB 29.953 29.953 30.272 -0.319 RESID 29 (E): H 8.002 8.002 8.028 -0.026 RESID 30 (K): N 115.943 115.943 120.240 -4.297 RESID 30 (K): C 176.723 176.723 175.665 1.058 RESID 30 (K): CA 54.979 54.979 53.976 1.003 RESID 30 (K): CB 31.428 31.428 29.968 1.460 RESID 30 (K): H 8.310 8.310 8.334 -0.024 RESID 31 (A): N 123.665 123.665 123.349 0.316 RESID 31 (A): C 174.015 174.015 176.650 -2.635 RESID 31 (A): CA 52.642 52.642 54.434 -1.792 RESID 31 (A): CB 16.588 16.588 18.446 -1.858 RESID 31 (A): H 7.781 7.781 7.284 0.497 RESID 32 (F): N 113.862 113.862 117.137 -3.275 RESID 32 (F): C 174.661 174.661 174.439 0.222 RESID 32 (F): CA 57.609 57.609 55.842 1.767 RESID 32 (F): CB 36.578 36.578 37.754 -1.176 RESID 32 (F): H 7.179 7.179 8.026 -0.847 RESID 33 (S): N 114.864 114.864 118.898 -4.034 RESID 33 (S): C 173.330 173.330 174.191 -0.861 RESID 33 (S): CA 56.575 56.575 58.052 -1.477 RESID 33 (S): CB 62.710 62.710 63.216 -0.506 RESID 33 (S): H 7.105 7.105 7.565 -0.460 RESID 34 (P): C 178.587 178.587 178.491 0.096 RESID 34 (P): CA 65.758 65.758 65.317 0.441 RESID 34 (P): CB 30.853 30.853 31.821 -0.968 RESID 35 (E): N 116.240 116.240 117.510 -1.270 RESID 35 (E): C 177.344 177.344 178.708 -1.364 RESID 35 (E): CA 58.325 58.325 58.965 -0.640 RESID 35 (E): CB 28.896 28.896 29.091 -0.195 RESID 35 (E): H 8.506 8.506 8.842 -0.336 RESID 36 (V): N 117.206 117.206 119.792 -2.586 RESID 36 (V): C 176.812 176.812 177.611 -0.799 RESID 36 (V): CA 64.643 64.643 66.185 -1.542 RESID 36 (V): CB 30.708 30.708 31.741 -1.033 RESID 36 (V): H 8.179 8.179 7.944 0.235 RESID 37 (I): N 119.576 119.576 120.444 -0.868 RESID 37 (I): C 175.364 175.364 174.957 0.407 RESID 37 (I): CA 67.294 67.294 67.118 0.176 RESID 37 (I): CB 34.031 34.031 35.542 -1.511 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.059 1.149 RESID 38 (P): CA 64.991 64.991 65.961 -0.970 RESID 38 (P): CB 29.647 29.647 31.592 -1.945 RESID 39 (M): N 116.413 116.413 116.585 -0.172 RESID 39 (M): C 177.328 177.328 178.337 -1.009 RESID 39 (M): CA 57.774 57.774 57.501 0.273 RESID 39 (M): CB 31.107 31.107 31.662 -0.555 RESID 39 (M): H 7.024 7.024 7.531 -0.507 RESID 40 (F): N 120.989 120.989 121.171 -0.182 RESID 40 (F): C 178.739 178.739 177.220 1.519 RESID 40 (F): CA 61.458 61.458 61.937 -0.479 RESID 40 (F): CB 37.571 37.571 38.901 -1.330 RESID 40 (F): H 8.736 8.736 8.981 -0.245 RESID 41 (S): N 114.834 114.834 116.190 -1.356 RESID 41 (S): C 175.784 175.784 176.560 -0.776 RESID 41 (S): CA 61.979 61.979 61.410 0.569 RESID 41 (S): H 8.329 8.329 8.125 0.204 RESID 42 (A): N 122.458 122.458 125.262 -2.804 RESID 42 (A): C 180.324 180.324 180.262 0.062 RESID 42 (A): CA 54.372 54.372 54.661 -0.289 RESID 42 (A): CB 17.418 17.418 18.563 -1.145 RESID 42 (A): H 7.710 7.710 7.573 0.137 RESID 44 (S): N 109.668 109.668 110.670 -1.002 RESID 44 (S): C 174.789 174.789 174.171 0.618 RESID 44 (S): CA 57.032 57.032 57.234 -0.202 RESID 44 (S): CB 62.801 62.801 62.582 0.219 RESID 44 (S): H 7.079 7.079 7.575 -0.496 RESID 45 (E): N 125.622 125.622 122.931 2.691 RESID 45 (E): C 178.227 178.227 177.380 0.847 RESID 45 (E): CA 57.752 57.752 57.331 0.420 RESID 45 (E): CB 28.288 28.288 29.072 -0.784 RESID 45 (E): H 7.015 7.015 7.248 -0.233 RESID 46 (G): N 115.828 115.828 110.813 5.015 RESID 46 (G): C 174.318 174.318 173.924 0.394 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.605 0.607 RESID 47 (A): N 120.284 120.284 124.567 -4.283 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.972 0.727 RESID 47 (A): CB 19.291 19.291 19.333 -0.042 RESID 47 (A): H 7.416 7.416 7.444 -0.028 RESID 48 (T): N 109.449 109.449 115.534 -6.085 RESID 48 (T): C 174.625 174.625 174.596 0.029 RESID 48 (T): CA 59.499 59.499 59.444 0.055 RESID 48 (T): CB 68.913 68.913 68.728 0.185 RESID 48 (T): H 8.718 8.718 7.967 0.751 RESID 49 (P): C 176.943 176.943 178.584 -1.641 RESID 49 (P): CA 66.751 66.751 66.170 0.581 RESID 49 (P): CB 29.736 29.736 31.646 -1.910 RESID 50 (Q): N 116.424 116.424 117.278 -0.854 RESID 50 (Q): C 178.919 178.919 177.812 1.107 RESID 50 (Q): CA 59.693 59.693 59.174 0.519 RESID 50 (Q): CB 28.084 28.084 28.349 -0.265 RESID 50 (Q): H 8.342 8.342 8.240 0.102 RESID 51 (D): N 120.826 120.826 120.330 0.496 RESID 51 (D): C 178.224 178.224 179.004 -0.780 RESID 51 (D): CA 57.228 57.228 57.199 0.029 RESID 51 (D): CB 40.617 40.617 40.490 0.126 RESID 51 (D): H 7.919 7.919 7.600 0.319 RESID 52 (L): N 120.317 120.317 119.855 0.462 RESID 52 (L): C 178.982 178.982 179.003 -0.021 RESID 52 (L): CA 57.690 57.690 58.100 -0.410 RESID 52 (L): CB 39.442 39.442 41.736 -2.293 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.247 0.916 RESID 53 (N): C 178.149 178.149 177.546 0.603 RESID 53 (N): CA 56.040 56.040 56.143 -0.103 RESID 53 (N): CB 36.716 36.716 38.345 -1.629 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.125 2.058 RESID 54 (T): C 177.093 177.093 176.766 0.327 RESID 54 (T): CA 66.747 66.747 66.780 -0.033 RESID 54 (T): CB 67.605 67.605 68.566 -0.961 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.450 -0.076 RESID 55 (M): C 179.477 179.477 178.715 0.762 RESID 55 (M): CA 59.922 59.922 58.511 1.411 RESID 55 (M): CB 32.091 32.091 32.091 -0.000 RESID 55 (M): H 7.905 7.905 7.948 -0.043 RESID 56 (L): N 121.034 121.034 120.506 0.528 RESID 56 (L): C 178.977 178.977 179.465 -0.488 RESID 56 (L): CA 57.690 57.690 58.316 -0.626 RESID 56 (L): CB 40.223 40.223 41.506 -1.283 RESID 56 (L): H 8.525 8.525 7.998 0.527 RESID 57 (N): N 116.447 116.447 118.552 -2.105 RESID 57 (N): C 177.102 177.102 178.169 -1.067 RESID 57 (N): CA 54.773 54.773 56.011 -1.238 RESID 57 (N): CB 37.490 37.490 37.975 -0.485 RESID 57 (N): H 8.375 8.375 8.672 -0.297 RESID 58 (T): N 111.724 111.724 115.506 -3.782 RESID 58 (T): C 174.958 174.958 175.708 -0.750 RESID 58 (T): CA 63.653 63.653 65.552 -1.899 RESID 58 (T): CB 68.986 68.986 69.139 -0.153 RESID 58 (T): H 7.483 7.483 7.745 -0.263 RESID 59 (V): N 120.153 120.153 114.508 5.645 RESID 59 (V): C 175.994 175.994 176.758 -0.764 RESID 59 (V): CA 62.564 62.564 60.281 2.284 RESID 59 (V): CB 30.523 30.523 31.623 -1.100 RESID 59 (V): H 7.307 7.307 7.433 -0.126 RESID 60 (G): N 113.309 113.309 110.591 2.718 RESID 60 (G): C 174.472 174.472 175.282 -0.810 RESID 60 (G): CA 44.892 44.892 47.193 -2.300 RESID 60 (G): H 8.197 8.197 7.476 0.721 RESID 61 (G): N 108.981 108.981 108.336 0.645 RESID 61 (G): C 173.931 173.931 175.344 -1.413 RESID 61 (G): CA 44.938 44.938 45.780 -0.842 RESID 61 (G): H 8.205 8.205 8.266 -0.061 RESID 62 (H): N 119.423 119.423 123.002 -3.579 RESID 62 (H): CA 55.375 55.375 54.710 0.665 RESID 62 (H): CB 28.338 28.338 28.217 0.121 RESID 62 (H): H 8.249 8.249 7.663 0.586 RESID 63 (Q): N 120.112 120.112 125.671 -5.559 RESID 63 (Q): C 178.619 178.619 177.112 1.507 RESID 63 (Q): CA 60.016 60.016 58.950 1.066 RESID 63 (Q): CB 27.470 27.470 28.393 -0.923 RESID 63 (Q): H 8.312 8.312 8.389 -0.077 RESID 64 (A): N 122.070 122.070 122.956 -0.886 RESID 64 (A): C 180.645 180.645 179.229 1.416 RESID 64 (A): CA 54.363 54.363 54.944 -0.581 RESID 64 (A): CB 16.830 16.830 18.284 -1.454 RESID 64 (A): H 8.646 8.646 9.524 -0.878 RESID 65 (A): N 122.101 122.101 122.013 0.088 RESID 65 (A): C 179.165 179.165 179.035 0.130 RESID 65 (A): CA 54.323 54.323 54.705 -0.382 RESID 65 (A): CB 17.403 17.403 18.433 -1.030 RESID 65 (A): H 7.938 7.938 8.145 -0.207 RESID 66 (M): N 115.922 115.922 118.468 -2.546 RESID 66 (M): C 179.437 179.437 178.357 1.080 RESID 66 (M): CA 56.210 56.210 58.328 -2.118 RESID 66 (M): CB 29.680 29.680 32.030 -2.350 RESID 66 (M): H 8.328 8.328 8.499 -0.171 RESID 67 (Q): N 120.598 120.598 118.438 2.160 RESID 67 (Q): C 178.374 178.374 178.664 -0.290 RESID 67 (Q): CA 58.420 58.420 58.840 -0.420 RESID 67 (Q): CB 26.882 26.882 28.334 -1.452 RESID 67 (Q): H 8.174 8.174 8.229 -0.055 RESID 68 (M): N 119.693 119.693 118.977 0.716 RESID 68 (M): C 179.669 179.669 179.028 0.641 RESID 68 (M): CA 58.406 58.406 59.467 -1.061 RESID 68 (M): CB 31.717 31.717 32.617 -0.900 RESID 68 (M): H 7.557 7.557 7.733 -0.176 RESID 69 (L): N 123.248 123.248 119.876 3.372 RESID 69 (L): C 178.454 178.454 178.805 -0.351 RESID 69 (L): CA 58.521 58.521 57.979 0.542 RESID 69 (L): CB 40.712 40.712 41.248 -0.535 RESID 69 (L): H 8.287 8.287 8.409 -0.122 RESID 70 (K): N 119.528 119.528 120.318 -0.790 RESID 70 (K): C 178.891 178.891 178.610 0.281 RESID 70 (K): CA 59.369 59.369 60.097 -0.728 RESID 70 (K): CB 30.800 30.800 32.301 -1.501 RESID 70 (K): H 8.306 8.306 8.357 -0.051 RESID 71 (E): N 119.059 119.059 118.137 0.922 RESID 71 (E): C 179.464 179.464 179.260 0.204 RESID 71 (E): CA 59.103 59.103 59.391 -0.288 RESID 71 (E): CB 28.395 28.395 29.584 -1.189 RESID 71 (E): H 8.163 8.163 7.967 0.196 RESID 72 (T): N 117.976 117.976 117.348 0.628 RESID 72 (T): C 175.916 175.916 176.332 -0.416 RESID 72 (T): CA 66.907 66.907 67.310 -0.403 RESID 72 (T): CB 68.163 68.163 68.790 -0.627 RESID 72 (T): H 7.794 7.794 7.705 0.089 RESID 73 (I): N 122.293 122.293 122.194 0.099 RESID 73 (I): C 176.844 176.844 177.706 -0.862 RESID 73 (I): CA 65.347 65.347 65.717 -0.370 RESID 73 (I): CB 37.020 37.020 37.868 -0.848 RESID 73 (I): H 8.260 8.260 8.585 -0.325 RESID 74 (N): N 116.956 116.956 117.735 -0.779 RESID 74 (N): C 178.642 178.642 177.729 0.913 RESID 74 (N): CA 55.588 55.588 56.108 -0.520 RESID 74 (N): CB 37.023 37.023 37.789 -0.767 RESID 74 (N): H 8.165 8.165 8.608 -0.443 RESID 75 (E): N 122.128 122.128 120.820 1.308 RESID 75 (E): C 179.549 179.549 178.796 0.753 RESID 75 (E): CA 58.896 58.896 59.193 -0.297 RESID 75 (E): CB 28.408 28.408 29.430 -1.022 RESID 75 (E): H 7.915 7.915 7.913 0.002 RESID 76 (E): N 120.857 120.857 119.222 1.635 RESID 76 (E): C 179.419 179.419 178.582 0.837 RESID 76 (E): CA 57.647 57.647 58.384 -0.737 RESID 76 (E): CB 26.078 26.078 28.400 -2.322 RESID 76 (E): H 8.090 8.090 8.127 -0.037 RESID 77 (A): N 124.318 124.318 121.454 2.864 RESID 77 (A): C 178.886 178.886 179.180 -0.294 RESID 77 (A): CA 54.437 54.437 54.979 -0.542 RESID 77 (A): CB 16.640 16.640 18.101 -1.461 RESID 77 (A): H 8.246 8.246 7.974 0.272 RESID 78 (A): N 119.667 119.667 120.720 -1.053 RESID 78 (A): C 181.374 181.374 179.290 2.084 RESID 78 (A): CA 54.261 54.261 54.764 -0.503 RESID 78 (A): CB 16.777 16.777 18.272 -1.495 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.727 1.745 RESID 79 (E): C 178.435 178.435 178.290 0.145 RESID 79 (E): CA 58.099 58.099 58.840 -0.742 RESID 79 (E): CB 28.086 28.086 29.779 -1.693 RESID 79 (E): H 7.696 7.696 7.599 0.097 RESID 80 (W): N 121.572 121.572 122.304 -0.732 RESID 80 (W): C 179.617 179.617 178.013 1.604 RESID 80 (W): CA 61.361 61.361 60.917 0.444 RESID 80 (W): CB 28.839 28.839 29.691 -0.852 RESID 80 (W): H 8.413 8.413 8.760 -0.347 RESID 81 (D): N 120.002 120.002 117.923 2.079 RESID 81 (D): C 178.558 178.558 178.677 -0.119 RESID 81 (D): CA 57.136 57.136 57.219 -0.083 RESID 81 (D): CB 38.951 38.951 39.918 -0.967 RESID 81 (D): H 8.161 8.161 8.151 0.010 RESID 82 (R): N 121.010 121.010 118.791 2.219 RESID 82 (R): C 178.218 178.218 178.505 -0.287 RESID 82 (R): CA 58.773 58.773 58.626 0.147 RESID 82 (R): CB 29.605 29.605 30.216 -0.611 RESID 82 (R): H 7.766 7.766 7.379 0.387 RESID 83 (L): N 117.107 117.107 118.252 -1.145 RESID 83 (L): C 176.303 176.303 177.132 -0.829 RESID 83 (L): CA 54.728 54.728 56.754 -2.026 RESID 83 (L): CB 41.570 41.570 42.362 -0.792 RESID 83 (L): H 7.525 7.525 7.820 -0.295 RESID 84 (H): N 117.358 117.358 115.364 1.994 RESID 84 (H): CA 52.667 52.667 52.498 0.169 RESID 84 (H): CB 26.492 26.492 29.812 -3.320 RESID 84 (H): H 7.603 7.603 7.853 -0.250 RESID 85 (P): C 177.121 177.121 176.974 0.147 RESID 85 (P): CA 62.693 62.693 62.698 -0.005 RESID 85 (P): CB 30.970 30.970 32.330 -1.360 RESID 86 (V): N 121.059 121.059 122.046 -0.987 RESID 86 (V): C 176.303 176.303 176.338 -0.035 RESID 86 (V): CA 61.702 61.702 63.541 -1.839 RESID 86 (V): CB 31.957 31.957 32.303 -0.346 RESID 86 (V): H 8.126 8.126 8.298 -0.172 RESID 87 (H): N 125.415 125.415 124.156 1.259 RESID 87 (H): CA 55.425 55.425 55.478 -0.053 RESID 87 (H): CB 29.192 29.192 31.408 -2.216 RESID 87 (H): H 8.746 8.746 8.685 0.061 RESID 88 (A): N 127.648 127.648 129.308 -1.660 RESID 88 (A): C 177.480 177.480 178.105 -0.625 RESID 88 (A): CA 51.855 51.855 52.391 -0.536 RESID 88 (A): CB 18.400 18.400 18.607 -0.207 RESID 88 (A): H 8.377 8.377 8.548 -0.171 RESID 89 (G): N 109.302 109.302 107.820 1.482 RESID 89 (G): C 171.236 171.236 172.739 -1.503 RESID 89 (G): CA 43.948 43.948 44.077 -0.129 RESID 89 (G): H 7.929 7.929 7.132 0.797 RESID 90 (P): C 176.953 176.953 176.100 0.853 RESID 90 (P): CA 62.511 62.511 62.654 -0.142 RESID 90 (P): CB 31.228 31.228 32.479 -1.251 RESID 91 (I): N 122.181 122.181 121.461 0.720 RESID 91 (I): C 175.776 175.776 176.311 -0.535 RESID 91 (I): CA 59.711 59.711 58.918 0.793 RESID 91 (I): CB 37.679 37.679 37.650 0.029 RESID 91 (I): H 8.239 8.239 8.145 0.094 RESID 92 (A): N 130.746 130.746 130.600 0.146 RESID 92 (A): C 175.049 175.049 176.848 -1.799 RESID 92 (A): CA 50.054 50.054 51.112 -1.058 RESID 92 (A): CB 17.059 17.059 18.564 -1.505 RESID 92 (A): H 8.260 8.260 8.830 -0.570 RESID 93 (P): C 178.165 178.165 177.244 0.921 RESID 93 (P): CA 63.580 63.580 64.600 -1.020 RESID 93 (P): CB 30.598 30.598 31.835 -1.238 RESID 94 (G): N 112.275 112.275 104.224 8.051 RESID 94 (G): C 174.269 174.269 173.760 0.509 RESID 94 (G): CA 44.895 44.895 44.891 0.004 RESID 94 (G): H 8.610 8.610 8.227 0.383 RESID 95 (Q): N 120.052 120.052 118.723 1.329 RESID 95 (Q): C 175.195 175.195 174.772 0.423 RESID 95 (Q): CA 54.175 54.175 54.543 -0.368 RESID 95 (Q): CB 28.925 28.925 31.569 -2.644 RESID 95 (Q): H 7.785 7.785 7.874 -0.089 RESID 96 (M): N 121.572 121.572 120.470 1.102 RESID 96 (M): C 176.072 176.072 175.232 0.840 RESID 96 (M): CA 54.297 54.297 54.623 -0.326 RESID 96 (M): CB 33.491 33.491 34.710 -1.219 RESID 96 (M): H 8.414 8.414 8.376 0.038 RESID 97 (R): N 123.907 123.907 126.827 -2.920 RESID 97 (R): C 174.875 174.875 175.761 -0.886 RESID 97 (R): CA 54.851 54.851 56.494 -1.643 RESID 97 (R): CB 29.102 29.102 31.029 -1.927 RESID 97 (R): H 8.664 8.664 8.613 0.051 RESID 98 (E): N 123.482 123.482 125.515 -2.033 RESID 98 (E): C 174.698 174.698 175.243 -0.545 RESID 98 (E): CA 53.830 53.830 55.194 -1.364 RESID 98 (E): CB 28.870 28.870 29.795 -0.925 RESID 98 (E): H 8.642 8.642 8.705 -0.063 RESID 99 (P): C 177.311 177.311 176.550 0.761 RESID 99 (P): CA 62.255 62.255 62.178 0.076 RESID 100 (R): N 122.208 122.208 120.856 1.352 RESID 100 (R): C 178.541 178.541 178.504 0.037 RESID 100 (R): CA 52.801 52.801 55.560 -2.760 RESID 100 (R): CB 29.642 29.642 32.155 -2.513 RESID 100 (R): H 9.697 9.697 8.526 1.171 RESID 101 (G): N 117.170 117.170 108.480 8.690 RESID 101 (G): C 176.082 176.082 176.063 0.019 RESID 101 (G): CA 48.020 48.020 47.579 0.441 RESID 101 (G): H 11.573 11.573 9.220 2.353 RESID 102 (S): N 115.094 115.094 115.932 -0.838 RESID 102 (S): C 176.937 176.937 176.230 0.707 RESID 102 (S): CA 60.434 60.434 61.923 -1.490 RESID 102 (S): CB 61.273 61.273 62.684 -1.411 RESID 102 (S): H 9.196 9.196 8.631 0.565 RESID 103 (D): N 123.328 123.328 123.181 0.147 RESID 103 (D): C 179.792 179.792 177.857 1.935 RESID 103 (D): CA 56.436 56.436 57.125 -0.689 RESID 103 (D): CB 40.620 40.620 40.436 0.184 RESID 103 (D): H 7.310 7.310 7.455 -0.145 RESID 104 (I): N 126.102 126.102 119.036 7.066 RESID 104 (I): C 172.720 172.720 176.531 -3.811 RESID 104 (I): CA 65.307 65.307 64.026 1.281 RESID 104 (I): CB 35.733 35.733 37.459 -1.726 RESID 104 (I): H 7.372 7.372 7.470 -0.098 RESID 105 (A): N 112.554 112.554 118.266 -5.712 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.647 -1.547 RESID 105 (A): CB 17.583 17.583 19.138 -1.555 RESID 105 (A): H 6.904 6.904 7.564 -0.660 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.748 -0.821 RESID 106 (G): H 6.898 6.898 7.266 -0.368 RESID 107 (T): N 113.544 113.544 115.388 -1.844 RESID 107 (T): C 177.016 177.016 175.584 1.432 RESID 107 (T): CA 63.516 63.516 64.877 -1.361 RESID 107 (T): CB 68.163 68.163 69.045 -0.882 RESID 107 (T): H 8.163 8.163 8.002 0.161 RESID 108 (T): N 106.573 106.573 115.565 -8.992 RESID 108 (T): C 173.268 173.268 173.081 0.187 RESID 108 (T): CA 60.605 60.605 62.426 -1.821 RESID 108 (T): CB 68.841 68.841 69.592 -0.751 RESID 108 (T): H 7.075 7.075 7.551 -0.476 RESID 109 (S): N 112.536 112.536 115.726 -3.190 RESID 109 (S): C 174.094 174.094 173.111 0.983 RESID 109 (S): CA 53.701 53.701 56.635 -2.934 RESID 109 (S): CB 65.895 65.895 65.105 0.790 RESID 109 (S): H 7.060 7.060 7.784 -0.724 RESID 110 (T): N 113.004 113.004 113.899 -0.895 RESID 110 (T): C 175.876 175.876 175.610 0.266 RESID 110 (T): CA 59.162 59.162 60.058 -0.896 RESID 110 (T): CB 70.769 70.769 70.994 -0.225 RESID 110 (T): H 8.787 8.787 8.154 0.633 RESID 111 (L): N 122.967 122.967 123.755 -0.788 RESID 111 (L): C 178.174 178.174 178.673 -0.499 RESID 111 (L): CA 56.860 56.860 58.384 -1.524 RESID 111 (L): CB 39.984 39.984 41.386 -1.402 RESID 111 (L): H 8.741 8.741 8.803 -0.062 RESID 112 (Q): N 116.024 116.024 116.597 -0.573 RESID 112 (Q): C 179.694 179.694 178.688 1.006 RESID 112 (Q): CA 59.104 59.104 59.185 -0.081 RESID 112 (Q): CB 26.831 26.831 27.698 -0.867 RESID 112 (Q): H 8.081 8.081 8.621 -0.540 RESID 113 (E): N 121.141 121.141 119.626 1.515 RESID 113 (E): C 177.759 177.759 179.095 -1.336 RESID 113 (E): CA 58.358 58.358 58.870 -0.511 RESID 113 (E): CB 28.283 28.283 28.937 -0.654 RESID 113 (E): H 7.593 7.593 7.634 -0.041 RESID 114 (Q): N 118.198 118.198 119.584 -1.386 RESID 114 (Q): C 178.242 178.242 178.778 -0.536 RESID 114 (Q): CA 59.583 59.583 59.382 0.202 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.211 -0.278 RESID 115 (I): N 118.448 118.448 120.118 -1.670 RESID 115 (I): C 179.560 179.560 178.186 1.374 RESID 115 (I): CA 65.155 65.155 64.888 0.267 RESID 115 (I): CB 37.279 37.279 37.759 -0.480 RESID 115 (I): H 8.568 8.568 8.640 -0.072 RESID 116 (G): N 111.302 111.302 107.982 3.320 RESID 116 (G): C 176.050 176.050 175.639 0.411 RESID 116 (G): CA 46.771 46.771 46.853 -0.082 RESID 116 (G): H 8.091 8.091 8.106 -0.015 RESID 117 (W): N 121.876 121.876 121.231 0.645 RESID 117 (W): C 178.942 178.942 178.606 0.336 RESID 117 (W): CA 61.621 61.621 58.298 3.323 RESID 117 (W): CB 26.857 26.857 29.695 -2.838 RESID 117 (W): H 8.199 8.199 7.742 0.457 RESID 118 (M): N 116.528 116.528 117.563 -1.035 RESID 118 (M): C 177.384 177.384 177.195 0.189 RESID 118 (M): CA 59.275 59.275 58.781 0.494 RESID 118 (M): CB 33.959 33.959 33.105 0.854 RESID 118 (M): H 8.442 8.442 8.293 0.149 RESID 119 (T): N 105.036 105.036 107.470 -2.434 RESID 119 (T): C 173.698 173.698 174.898 -1.200 RESID 119 (T): CA 60.667 60.667 61.459 -0.792 RESID 119 (T): CB 69.513 69.513 69.531 -0.018 RESID 119 (T): H 7.840 7.840 7.828 0.012 RESID 120 (H): N 123.828 123.828 123.085 0.743 RESID 120 (H): CA 56.865 56.865 57.152 -0.287 RESID 120 (H): CB 28.064 28.064 31.233 -3.170 RESID 120 (H): H 7.160 7.160 7.716 -0.556 RESID 121 (N): N 119.862 119.862 120.821 -0.959 RESID 121 (N): C 172.676 172.676 173.667 -0.991 RESID 121 (N): CA 48.832 48.832 51.497 -2.665 RESID 121 (N): CB 39.097 39.097 39.074 0.023 RESID 121 (N): H 7.310 7.310 7.656 -0.346 RESID 123 (P): C 177.534 177.534 176.009 1.525 RESID 123 (P): CA 63.741 63.741 63.312 0.429 RESID 123 (P): CB 31.775 31.775 32.239 -0.464 RESID 124 (I): N 122.925 122.925 122.058 0.867 RESID 124 (I): C 176.283 176.283 174.761 1.522 RESID 124 (I): CA 58.730 58.730 57.208 1.522 RESID 124 (I): CB 37.233 37.233 38.032 -0.799 RESID 124 (I): H 8.174 8.174 8.614 -0.440 RESID 125 (P): C 176.868 176.868 177.146 -0.278 RESID 125 (P): CA 62.385 62.385 62.130 0.255 RESID 125 (P): CB 27.782 27.782 29.910 -2.128 RESID 126 (V): N 116.272 116.272 118.338 -2.066 RESID 126 (V): C 176.584 176.584 177.104 -0.520 RESID 126 (V): CA 65.369 65.369 65.891 -0.521 RESID 126 (V): CB 29.835 29.835 30.554 -0.719 RESID 126 (V): H 8.968 8.968 8.096 0.872 RESID 127 (G): N 106.453 106.453 108.806 -2.353 RESID 127 (G): C 174.703 174.703 175.505 -0.802 RESID 127 (G): CA 46.759 46.759 47.238 -0.479 RESID 127 (G): H 7.649 7.649 8.429 -0.780 RESID 128 (E): N 121.659 121.659 122.034 -0.375 RESID 128 (E): C 179.564 179.564 178.781 0.783 RESID 128 (E): CA 57.803 57.803 58.958 -1.155 RESID 128 (E): CB 28.427 28.427 29.476 -1.049 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.084 1.435 RESID 129 (I): C 176.160 176.160 177.307 -1.147 RESID 129 (I): CA 64.796 64.796 64.949 -0.153 RESID 129 (I): CB 37.048 37.048 37.565 -0.517 RESID 129 (I): H 7.994 7.994 7.928 0.066 RESID 130 (Y): N 117.160 117.160 119.432 -2.272 RESID 130 (Y): C 178.253 178.253 177.102 1.151 RESID 130 (Y): CA 55.169 55.169 59.839 -4.670 RESID 130 (Y): CB 35.832 35.832 37.792 -1.960 RESID 130 (Y): H 7.161 7.161 7.632 -0.471 RESID 131 (K): N 116.788 116.788 119.449 -2.661 RESID 131 (K): C 177.725 177.725 178.593 -0.868 RESID 131 (K): CA 59.987 59.987 59.733 0.254 RESID 131 (K): CB 31.065 31.065 32.172 -1.107 RESID 131 (K): H 7.892 7.892 7.810 0.082 RESID 132 (R): N 118.026 118.026 119.621 -1.595 RESID 132 (R): C 179.174 179.174 178.758 0.416 RESID 132 (R): CA 59.443 59.443 59.591 -0.148 RESID 132 (R): CB 28.352 28.352 30.003 -1.651 RESID 132 (R): H 7.443 7.443 7.774 -0.331 RESID 133 (W): N 122.221 122.221 118.560 3.661 RESID 133 (W): C 178.412 178.412 178.947 -0.535 RESID 133 (W): CA 57.964 57.964 58.848 -0.884 RESID 133 (W): CB 28.473 28.473 28.600 -0.127 RESID 133 (W): H 7.838 7.838 7.542 0.296 RESID 134 (I): N 119.651 119.651 120.014 -0.363 RESID 134 (I): C 178.206 178.206 178.272 -0.066 RESID 134 (I): CA 64.967 64.967 65.791 -0.824 RESID 134 (I): CB 36.899 36.899 37.465 -0.566 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.022 1.541 RESID 135 (I): C 178.458 178.458 178.091 0.367 RESID 135 (I): CA 65.746 65.746 65.376 0.369 RESID 135 (I): CB 36.587 36.587 37.693 -1.106 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.917 1.993 RESID 136 (L): C 180.667 180.667 178.844 1.823 RESID 136 (L): CA 58.362 58.362 58.047 0.315 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.771 1.529 RESID 137 (G): C 175.559 175.559 176.151 -0.592 RESID 137 (G): CA 47.114 47.114 47.167 -0.054 RESID 137 (G): H 8.104 8.104 7.999 0.105 RESID 138 (L): N 123.101 123.101 122.326 0.775 RESID 138 (L): C 178.850 178.850 178.602 0.248 RESID 138 (L): CA 57.568 57.568 57.828 -0.260 RESID 138 (L): CB 40.986 40.986 41.506 -0.520 RESID 138 (L): H 9.333 9.333 8.273 1.060 RESID 139 (N): N 117.852 117.852 117.573 0.279 RESID 139 (N): C 177.742 177.742 177.385 0.357 RESID 139 (N): CA 56.533 56.533 56.795 -0.262 RESID 139 (N): CB 38.540 38.540 38.533 0.007 RESID 139 (N): H 8.600 8.600 8.349 0.251 RESID 140 (K): N 119.693 119.693 120.601 -0.908 RESID 140 (K): C 178.941 178.941 179.102 -0.161 RESID 140 (K): CA 59.532 59.532 59.342 0.190 RESID 140 (K): CB 31.590 31.590 32.378 -0.788 RESID 140 (K): H 7.498 7.498 7.553 -0.055 RESID 141 (I): N 120.496 120.496 119.561 0.935 RESID 141 (I): C 178.242 178.242 178.299 -0.057 RESID 141 (I): CA 64.715 64.715 65.208 -0.493 RESID 141 (I): CB 37.361 37.361 38.209 -0.848 RESID 141 (I): H 7.830 7.830 7.936 -0.106 RESID 142 (V): N 118.907 118.907 118.771 0.136 RESID 142 (V): C 178.837 178.837 177.722 1.115 RESID 142 (V): CA 65.073 65.073 65.743 -0.670 RESID 142 (V): CB 30.815 30.815 31.647 -0.832 RESID 142 (V): H 8.405 8.405 8.150 0.255 RESID 143 (R): N 118.053 118.053 119.186 -1.133 RESID 143 (R): C 177.905 177.905 177.901 0.004 RESID 143 (R): CA 57.985 57.985 57.947 0.038 RESID 143 (R): CB 29.022 29.022 30.038 -1.016 RESID 143 (R): H 7.497 7.497 8.090 -0.593 RESID 144 (M): N 117.938 117.938 118.266 -0.328 RESID 144 (M): C 177.038 177.038 176.497 0.541 RESID 144 (M): CA 57.002 57.002 57.676 -0.674 RESID 144 (M): CB 31.937 31.937 33.260 -1.323 RESID 144 (M): H 7.794 7.794 7.604 0.190 RESID 145 (Y): N 117.996 117.996 120.396 -2.400 RESID 145 (Y): C 175.823 175.823 174.906 0.917 RESID 145 (Y): CA 58.392 58.392 60.720 -2.328 RESID 145 (Y): CB 38.055 38.055 38.644 -0.589 RESID 145 (Y): H 7.957 7.957 7.882 0.075 RESID 146 (S): N 117.703 117.703 115.542 2.161 RESID 146 (S): CA 55.843 55.843 57.916 -2.073 RESID 146 (S): CB 62.819 62.819 61.775 1.044 RESID 146 (S): H 7.816 7.816 7.454 0.362 RESID 147 (P): C 177.307 177.307 176.279 1.028 RESID 147 (P): CA 62.982 62.982 62.907 0.075 RESID 147 (P): CB 31.105 31.105 32.591 -1.486 RESID 148 (T): N 114.189 114.189 113.385 0.804 RESID 148 (T): C 174.384 174.384 173.517 0.867 RESID 148 (T): CA 61.754 61.754 60.398 1.356 RESID 148 (T): CB 69.126 69.126 69.578 -0.452 RESID 148 (T): H 8.243 8.243 7.961 0.282 RESID 149 (S): N 118.039 118.039 119.709 -1.670 RESID 149 (S): C 176.049 176.049 174.352 1.697 RESID 149 (S): CA 57.084 57.084 58.057 -0.973 RESID 149 (S): CB 63.773 63.773 62.857 0.916 RESID 149 (S): H 8.209 8.209 8.203 0.006 RESID 150 (I): N 123.218 123.218 125.001 -1.783 RESID 150 (I): C 175.838 175.838 177.412 -1.574 RESID 150 (I): CA 61.409 61.409 62.125 -0.716 RESID 150 (I): CB 37.304 37.304 37.481 -0.177 RESID 150 (I): H 8.462 8.462 8.269 0.193 RESID 151 (L): N 120.025 120.025 119.983 0.042 RESID 151 (L): C 177.716 177.716 177.834 -0.118 RESID 151 (L): CA 56.064 56.064 56.709 -0.645 RESID 151 (L): CB 40.557 40.557 41.880 -1.323 RESID 151 (L): H 7.571 7.571 8.024 -0.453 RESID 152 (D): N 116.908 116.908 115.961 0.947 RESID 152 (D): C 175.895 175.895 176.360 -0.465 RESID 152 (D): CA 53.746 53.746 53.313 0.433 RESID 152 (D): CB 41.286 41.286 40.656 0.630 RESID 152 (D): H 7.630 7.630 7.987 -0.357 RESID 153 (I): N 122.319 122.319 123.193 -0.874 RESID 153 (I): C 173.853 173.853 175.293 -1.440 RESID 153 (I): CA 59.638 59.638 60.912 -1.274 RESID 153 (I): CB 34.747 34.747 35.945 -1.198 RESID 153 (I): H 7.403 7.403 7.417 -0.014 RESID 154 (R): N 124.387 124.387 126.608 -2.221 RESID 154 (R): C 175.827 175.827 175.204 0.623 RESID 154 (R): CA 53.765 53.765 54.089 -0.324 RESID 154 (R): CB 31.680 31.680 32.790 -1.110 RESID 154 (R): H 8.139 8.139 7.908 0.231 RESID 155 (Q): N 127.249 127.249 124.600 2.649 RESID 155 (Q): C 177.138 177.138 175.452 1.686 RESID 155 (Q): CA 55.402 55.402 55.772 -0.370 RESID 155 (Q): CB 26.369 26.369 29.179 -2.810 RESID 155 (Q): H 7.672 7.672 7.643 0.029 RESID 156 (G): N 116.938 116.938 112.779 4.159 RESID 156 (G): C 173.487 173.487 175.041 -1.554 RESID 156 (G): CA 44.636 44.636 43.048 1.588 RESID 156 (G): H 9.758 9.758 8.491 1.267 RESID 157 (P): C 177.032 177.032 177.237 -0.205 RESID 157 (P): CA 65.230 65.230 64.658 0.572 RESID 157 (P): CB 29.734 29.734 32.051 -2.317 RESID 158 (K): N 115.461 115.461 115.620 -0.159 RESID 158 (K): C 175.647 175.647 175.726 -0.079 RESID 158 (K): CA 53.583 53.583 55.104 -1.521 RESID 158 (K): CB 31.253 31.253 32.842 -1.589 RESID 158 (K): H 8.450 8.450 7.963 0.487 RESID 159 (E): N 126.095 126.095 121.921 4.174 RESID 159 (E): C 174.613 174.613 174.888 -0.275 RESID 159 (E): CA 53.043 53.043 53.583 -0.540 RESID 159 (E): CB 30.960 30.960 30.251 0.709 RESID 159 (E): H 6.953 6.953 7.572 -0.619 RESID 160 (P): C 177.565 177.565 177.065 0.500 RESID 160 (P): CA 62.981 62.981 63.162 -0.181 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.824 3.463 RESID 161 (F): C 176.802 176.802 176.911 -0.109 RESID 161 (F): CA 62.535 62.535 62.365 0.170 RESID 161 (F): CB 38.448 38.448 39.727 -1.280 RESID 161 (F): H 9.394 9.394 9.159 0.235 RESID 162 (R): N 116.012 116.012 117.095 -1.083 RESID 162 (R): C 177.306 177.306 177.251 0.055 RESID 162 (R): CA 59.309 59.309 59.088 0.221 RESID 162 (R): CB 28.973 28.973 29.017 -0.044 RESID 162 (R): H 8.971 8.971 8.471 0.500 RESID 163 (D): N 119.311 119.311 120.878 -1.567 RESID 163 (D): C 178.200 178.200 178.055 0.145 RESID 163 (D): CA 56.674 56.674 56.877 -0.203 RESID 163 (D): CB 39.404 39.404 40.642 -1.238 RESID 163 (D): H 6.904 6.904 7.757 -0.853 RESID 164 (Y): N 124.751 124.751 122.166 2.585 RESID 164 (Y): C 175.827 175.827 176.931 -1.104 RESID 164 (Y): CA 59.022 59.022 61.525 -2.503 RESID 164 (Y): CB 37.334 37.334 38.132 -0.798 RESID 164 (Y): H 7.530 7.530 7.597 -0.067 RESID 165 (V): N 120.451 120.451 119.000 1.451 RESID 165 (V): C 177.809 177.809 178.027 -0.218 RESID 165 (V): CA 65.890 65.890 66.951 -1.061 RESID 165 (V): CB 30.516 30.516 30.837 -0.321 RESID 165 (V): H 8.199 8.199 8.020 0.179 RESID 166 (D): N 117.911 117.911 119.360 -1.449 RESID 166 (D): C 178.810 178.810 178.805 0.005 RESID 166 (D): CA 57.211 57.211 57.477 -0.266 RESID 166 (D): CB 40.419 40.419 40.246 0.173 RESID 166 (D): H 7.436 7.436 7.805 -0.369 RESID 167 (R): N 119.417 119.417 120.104 -0.687 RESID 167 (R): C 178.956 178.956 178.379 0.577 RESID 167 (R): CA 59.500 59.500 59.535 -0.035 RESID 167 (R): CB 29.748 29.748 30.214 -0.466 RESID 167 (R): H 7.846 7.846 7.929 -0.083 RESID 168 (F): N 124.802 124.802 120.409 4.393 RESID 168 (F): C 177.173 177.173 177.081 0.092 RESID 168 (F): CA 61.738 61.738 61.934 -0.196 RESID 168 (F): CB 38.397 38.397 38.775 -0.378 RESID 168 (F): H 8.937 8.937 8.538 0.399 RESID 169 (Y): N 116.773 116.773 120.040 -3.267 RESID 169 (Y): C 178.933 178.933 177.367 1.566 RESID 169 (Y): CA 62.795 62.795 62.017 0.778 RESID 169 (Y): CB 36.463 36.463 38.374 -1.911 RESID 169 (Y): H 8.588 8.588 8.853 -0.265 RESID 170 (K): N 121.137 121.137 119.587 1.550 RESID 170 (K): C 179.460 179.460 179.045 0.415 RESID 170 (K): CA 59.469 59.469 59.407 0.062 RESID 170 (K): CB 31.416 31.416 31.942 -0.526 RESID 170 (K): H 8.188 8.188 8.359 -0.171 RESID 171 (T): N 117.164 117.164 117.435 -0.271 RESID 171 (T): C 175.757 175.757 176.346 -0.589 RESID 171 (T): CA 65.985 65.985 66.290 -0.305 RESID 171 (T): CB 67.866 67.866 68.833 -0.967 RESID 171 (T): H 7.593 7.593 7.805 -0.212 RESID 172 (L): N 122.652 122.652 121.584 1.068 RESID 172 (L): C 178.272 178.272 178.344 -0.072 RESID 172 (L): CA 57.093 57.093 57.764 -0.671 RESID 172 (L): CB 41.061 41.061 41.498 -0.437 RESID 172 (L): H 7.822 7.822 7.901 -0.079 RESID 173 (R): N 116.836 116.836 119.957 -3.121 RESID 173 (R): C 177.861 177.861 177.686 0.175 RESID 173 (R): CA 57.454 57.454 57.997 -0.543 RESID 173 (R): CB 28.836 28.836 29.315 -0.479 RESID 173 (R): H 7.868 7.868 7.969 -0.101 RESID 174 (A): N 122.072 122.072 119.882 2.190 RESID 174 (A): C 178.754 178.754 177.628 1.126 RESID 174 (A): CA 53.140 53.140 52.195 0.945 RESID 174 (A): CB 17.696 17.696 18.830 -1.134 RESID 174 (A): H 7.502 7.502 7.330 0.172 RESID 175 (E): N 118.608 118.608 118.935 -0.327 RESID 175 (E): CA 56.862 56.862 55.861 1.001 RESID 175 (E): CB 29.061 29.061 30.448 -1.387 RESID 175 (E): H 7.891 7.891 7.409 0.482 RESID 176 (Q): C 176.010 176.010 174.568 1.442 RESID 176 (Q): CA 55.871 55.871 55.269 0.602 RESID 176 (Q): CB 27.612 27.612 27.686 -0.075 RESID 177 (A): N 123.211 123.211 127.105 -3.894 RESID 177 (A): C 177.935 177.935 175.637 2.298 RESID 177 (A): CA 52.492 52.492 51.258 1.234 RESID 177 (A): CB 18.267 18.267 20.585 -2.318 RESID 177 (A): H 7.910 7.910 8.091 -0.181 RESID 178 (S): N 114.405 114.405 114.646 -0.241 RESID 178 (S): C 174.829 174.829 176.443 -1.614 RESID 178 (S): CA 57.818 57.818 58.375 -0.557 RESID 178 (S): CB 63.324 63.324 64.504 -1.180 RESID 178 (S): H 8.050 8.050 8.223 -0.173 RESID 179 (Q): N 121.601 121.601 123.553 -1.952 RESID 179 (Q): CA 56.477 56.477 58.650 -2.173 RESID 179 (Q): CB 28.612 28.612 28.680 -0.069 RESID 179 (Q): H 8.387 8.387 8.908 -0.521 RESID 182 (K): C 177.038 177.038 178.559 -1.521 RESID 183 (N): N 119.440 119.440 118.516 0.924 RESID 183 (N): C 175.535 175.535 177.136 -1.601 RESID 183 (N): CA 53.510 53.510 56.077 -2.567 RESID 183 (N): CB 38.063 38.063 38.233 -0.170 RESID 183 (N): H 8.361 8.361 8.299 0.062 RESID 184 (A): N 123.874 123.874 121.888 1.986 RESID 184 (A): C 178.395 178.395 179.593 -1.198 RESID 184 (A): CA 53.252 53.252 54.992 -1.740 RESID 184 (A): CB 18.013 18.013 18.117 -0.104 RESID 184 (A): H 8.113 8.113 7.714 0.399 RESID 185 (A): N 122.374 122.374 121.188 1.186 RESID 185 (A): C 179.011 179.011 179.728 -0.717 RESID 185 (A): CA 52.991 52.991 55.469 -2.478 RESID 185 (A): CB 17.509 17.509 18.349 -0.840 RESID 185 (A): H 8.228 8.228 7.908 0.320 RESID 186 (T): N 114.868 114.868 113.531 1.337 RESID 186 (T): C 175.524 175.524 176.384 -0.860 RESID 186 (T): CA 64.805 64.805 66.864 -2.059 RESID 186 (T): CB 68.599 68.599 69.119 -0.520 RESID 186 (T): H 8.065 8.065 7.950 0.115 RESID 187 (E): N 120.429 120.429 118.603 1.826 RESID 187 (E): C 177.966 177.966 177.446 0.520 RESID 187 (E): CA 59.121 59.121 58.706 0.415 RESID 187 (E): CB 28.388 28.388 30.242 -1.854 RESID 187 (E): H 8.501 8.501 8.026 0.475 RESID 188 (T): N 113.138 113.138 113.607 -0.469 RESID 188 (T): C 176.432 176.432 175.666 0.766 RESID 188 (T): CA 64.518 64.518 63.511 1.007 RESID 188 (T): CB 68.412 68.412 70.024 -1.612 RESID 188 (T): H 7.655 7.655 8.168 -0.513 RESID 189 (L): N 123.675 123.675 125.100 -1.425 RESID 189 (L): C 177.464 177.464 178.151 -0.687 RESID 189 (L): CA 57.020 57.020 57.555 -0.535 RESID 189 (L): CB 41.061 41.061 41.233 -0.172 RESID 189 (L): H 7.774 7.774 7.916 -0.142 RESID 190 (L): N 119.986 119.986 119.940 0.046 RESID 190 (L): C 180.380 180.380 177.760 2.620 RESID 190 (L): CA 57.020 57.020 57.502 -0.482 RESID 190 (L): CB 40.622 40.622 41.104 -0.482 RESID 190 (L): H 7.555 7.555 7.660 -0.105 RESID 191 (V): N 117.204 117.204 114.974 2.230 RESID 191 (V): C 177.419 177.419 178.991 -1.572 RESID 191 (V): CA 65.633 65.633 65.539 0.094 RESID 191 (V): CB 30.956 30.956 31.469 -0.513 RESID 191 (V): H 7.362 7.362 7.464 -0.102 RESID 192 (Q): N 117.410 117.410 120.152 -2.742 RESID 192 (Q): C 177.688 177.688 177.242 0.446 RESID 192 (Q): CA 58.390 58.390 58.599 -0.209 RESID 192 (Q): CB 27.993 27.993 28.691 -0.698 RESID 192 (Q): H 7.833 7.833 8.479 -0.646 RESID 193 (N): N 115.828 115.828 115.469 0.359 RESID 193 (N): C 174.885 174.885 174.018 0.867 RESID 193 (N): CA 52.412 52.412 53.188 -0.776 RESID 193 (N): CB 37.762 37.762 39.888 -2.126 RESID 193 (N): H 7.754 7.754 8.307 -0.553 RESID 194 (A): N 124.973 124.973 122.690 2.283 RESID 194 (A): C 175.707 175.707 177.001 -1.294 RESID 194 (A): CA 51.299 51.299 51.989 -0.690 RESID 194 (A): CB 17.899 17.899 19.615 -1.716 RESID 194 (A): H 7.223 7.223 7.510 -0.287 RESID 195 (N): N 119.681 119.681 119.615 0.066 RESID 195 (N): C 172.979 172.979 175.296 -2.317 RESID 195 (N): CA 50.977 50.977 51.881 -0.904 RESID 195 (N): CB 34.826 34.826 37.170 -2.344 RESID 195 (N): H 8.998 8.998 8.312 0.686 RESID 196 (P): C 178.957 178.957 178.271 0.686 RESID 196 (P): CA 66.313 66.313 66.382 -0.069 RESID 196 (P): CB 31.188 31.188 31.766 -0.578 RESID 197 (D): N 115.972 115.972 116.594 -0.622 RESID 197 (D): C 179.114 179.114 178.189 0.925 RESID 197 (D): CA 56.882 56.882 56.417 0.465 RESID 197 (D): CB 40.323 40.323 40.738 -0.415 RESID 197 (D): H 7.626 7.626 8.497 -0.871 RESID 198 (C): N 116.920 116.920 119.649 -2.729 RESID 198 (C): C 176.548 176.548 176.299 0.249 RESID 198 (C): CA 63.112 63.112 60.970 2.142 RESID 198 (C): CB 27.065 27.065 27.558 -0.493 RESID 198 (C): H 8.484 8.484 9.029 -0.545 RESID 199 (K): N 122.047 122.047 120.956 1.091 RESID 199 (K): C 178.115 178.115 178.643 -0.528 RESID 199 (K): CA 60.964 60.964 60.188 0.776 RESID 199 (K): CB 31.374 31.374 32.228 -0.855 RESID 199 (K): H 9.403 9.403 8.507 0.896 RESID 200 (T): N 113.368 113.368 114.971 -1.603 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 66.490 -0.271 RESID 200 (T): CB 68.305 68.305 68.618 -0.312 RESID 200 (T): H 7.513 7.513 7.565 -0.052 RESID 201 (I): N 122.754 122.754 120.832 1.922 RESID 201 (I): C 178.422 178.422 178.253 0.169 RESID 201 (I): CA 63.967 63.967 64.152 -0.185 RESID 201 (I): CB 37.242 37.242 37.847 -0.605 RESID 201 (I): H 6.717 6.717 7.101 -0.384 RESID 202 (L): N 119.172 119.172 120.373 -1.201 RESID 202 (L): C 180.658 180.658 179.053 1.605 RESID 202 (L): CA 57.088 57.088 57.704 -0.616 RESID 202 (L): CB 40.987 40.987 41.438 -0.452 RESID 202 (L): H 8.393 8.393 8.480 -0.087 RESID 203 (K): N 119.364 119.364 119.339 0.025 RESID 203 (K): C 178.347 178.347 176.961 1.386 RESID 203 (K): CA 58.297 58.297 57.327 0.970 RESID 203 (K): CB 30.704 30.704 32.160 -1.456 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 120.985 -0.476 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.929 52.929 51.731 1.198 RESID 204 (A): CB 17.493 17.493 19.227 -1.734 RESID 204 (A): H 7.076 7.076 7.411 -0.335 RESID 205 (L): N 118.566 118.566 119.998 -1.432 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.060 1.830 RESID 205 (L): CB 41.396 41.396 42.734 -1.338 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.490 -2.513 RESID 206 (G): C 171.732 171.732 174.994 -3.262 RESID 206 (G): CA 43.912 43.912 44.136 -0.224 RESID 206 (G): H 7.392 7.392 8.453 -1.061 RESID 207 (P): C 178.103 178.103 177.608 0.495 RESID 207 (P): CA 63.017 63.017 63.942 -0.925 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.783 3.207 RESID 208 (G): C 174.548 174.548 173.958 0.590 RESID 208 (G): CA 44.911 44.911 44.156 0.755 RESID 208 (G): H 8.660 8.660 8.085 0.575 RESID 209 (A): N 123.671 123.671 124.750 -1.079 RESID 209 (A): C 177.737 177.737 178.091 -0.354 RESID 209 (A): CA 52.003 52.003 52.449 -0.446 RESID 209 (A): CB 18.649 18.649 19.320 -0.671 RESID 209 (A): H 7.060 7.060 7.683 -0.623 RESID 210 (T): N 113.573 113.573 115.423 -1.850 RESID 210 (T): C 175.876 175.876 176.294 -0.418 RESID 210 (T): CA 59.969 59.969 60.550 -0.581 RESID 210 (T): CB 70.921 70.921 70.621 0.300 RESID 210 (T): H 8.509 8.509 8.103 0.406 RESID 211 (L): N 122.818 122.818 123.864 -1.046 RESID 211 (L): C 179.156 179.156 179.173 -0.017 RESID 211 (L): CA 57.717 57.717 58.577 -0.860 RESID 211 (L): CB 40.094 40.094 41.555 -1.461 RESID 211 (L): H 8.808 8.808 8.726 0.082 RESID 212 (E): N 117.954 117.954 119.196 -1.242 RESID 212 (E): C 179.562 179.562 178.707 0.855 RESID 212 (E): CA 59.912 59.912 59.735 0.177 RESID 212 (E): CB 28.175 28.175 29.204 -1.029 RESID 212 (E): H 8.486 8.486 8.709 -0.223 RESID 213 (E): N 120.923 120.923 120.066 0.857 RESID 213 (E): C 180.145 180.145 178.835 1.310 RESID 213 (E): CA 59.008 59.008 59.238 -0.230 RESID 213 (E): CB 28.702 28.702 29.496 -0.794 RESID 213 (E): H 7.686 7.686 7.553 0.133 RESID 214 (M): N 120.367 120.367 119.021 1.346 RESID 214 (M): C 177.479 177.479 178.496 -1.017 RESID 214 (M): CA 59.799 59.799 59.679 0.120 RESID 214 (M): CB 32.189 32.189 32.655 -0.466 RESID 214 (M): H 8.438 8.438 8.424 0.014 RESID 215 (M): N 117.265 117.265 119.319 -2.054 RESID 215 (M): C 179.727 179.727 178.162 1.565 RESID 215 (M): CA 58.940 58.940 58.545 0.395 RESID 215 (M): CB 31.807 31.807 32.092 -0.285 RESID 215 (M): H 8.680 8.680 8.405 0.275 RESID 216 (T): N 117.065 117.065 114.966 2.099 RESID 216 (T): C 176.723 176.723 177.255 -0.532 RESID 216 (T): CA 66.075 66.075 66.591 -0.516 RESID 216 (T): CB 68.120 68.120 68.625 -0.505 RESID 216 (T): H 8.238 8.238 7.989 0.249 RESID 217 (A): N 123.284 123.284 124.712 -1.428 RESID 217 (A): C 179.598 179.598 178.626 0.972 RESID 217 (A): CA 54.428 54.428 54.445 -0.017 RESID 217 (A): CB 18.026 18.026 18.577 -0.551 RESID 217 (A): H 7.900 7.900 8.229 -0.329 RESID 218 (C): N 111.318 111.318 116.260 -4.942 RESID 218 (C): C 175.569 175.569 173.905 1.664 RESID 218 (C): CA 59.945 59.945 58.450 1.495 RESID 218 (C): CB 27.627 27.627 28.107 -0.480 RESID 218 (C): H 7.318 7.318 7.685 -0.367 RESID 219 (Q): N 122.549 122.549 121.558 0.991 RESID 219 (Q): C 176.515 176.515 176.329 0.186 RESID 219 (Q): CA 57.863 57.863 57.276 0.587 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.437 7.437 7.387 0.050 RESID 220 (G): N 110.115 110.115 113.383 -3.268 RESID 220 (G): C 174.546 174.546 173.807 0.739 RESID 220 (G): CA 44.931 44.931 45.403 -0.472 RESID 220 (G): H 8.555 8.555 8.653 -0.098 N HA C CA CB H RESID 3 (V): -0.995 ----- 0.155 -1.260 -2.537 -0.153 RESID 4 (Q): -1.507 ----- 1.275 -0.176 -0.724 -0.256 RESID 5 (N): 1.831 ----- -0.305 -2.884 -1.421 0.072 RESID 6 (L): -4.822 ----- 0.754 -0.260 -1.642 -0.560 RESID 7 (Q): -1.240 ----- 0.274 0.245 -1.020 -0.732 RESID 8 (G): 2.116 ----- 0.197 -0.042 ----- 0.483 RESID 9 (Q): 1.140 ----- -0.350 -1.358 -0.508 -0.156 RESID 10 (M): -1.421 ----- -0.675 0.038 -0.574 -0.189 RESID 11 (V): 0.196 ----- -0.055 0.203 -0.411 0.131 RESID 12 (H): 2.458 ----- ----- 2.743 1.331 1.111 RESID 13 (Q): 2.066 ----- -0.899 -0.730 0.873 -0.298 RESID 14 (A): -1.858 ----- 0.166 -0.573 -1.533 -0.107 RESID 15 (I): 0.338 ----- -2.089 0.004 -0.333 -0.208 RESID 16 (S): 1.877 ----- -0.235 -0.813 -1.184 -0.040 RESID 17 (P): ----- ----- 0.742 -0.327 -0.624 ----- RESID 18 (R): -0.801 ----- 1.414 -0.999 -1.173 0.218 RESID 19 (T): 2.122 ----- -0.932 -0.932 -0.641 0.272 RESID 20 (L): -0.322 ----- -0.253 -0.408 -1.061 -0.604 RESID 21 (N): -1.011 ----- 0.147 -0.471 -0.687 0.215 RESID 22 (A): -0.807 ----- ----- -0.732 -0.713 -0.262 RESID 23 (W): ----- ----- -2.195 -2.049 -0.517 ----- RESID 24 (V): -1.094 ----- 0.790 0.379 -0.836 0.038 RESID 25 (K): -2.922 ----- 0.140 -1.364 -1.517 0.188 RESID 26 (V): ----- ----- -0.521 -1.051 ----- ----- RESID 27 (V): 1.795 ----- 1.249 -0.701 -0.789 -0.118 RESID 28 (E): 1.041 ----- -0.705 -0.658 -0.500 0.661 RESID 29 (E): -2.612 ----- -0.479 0.141 -0.319 -0.026 RESID 30 (K): -4.297 ----- 1.058 1.003 1.460 -0.024 RESID 31 (A): 0.316 ----- -2.635 -1.792 -1.858 0.497 RESID 32 (F): -3.275 ----- 0.222 1.767 -1.176 -0.847 RESID 33 (S): -4.034 ----- -0.861 -1.477 -0.506 -0.460 RESID 34 (P): ----- ----- 0.096 0.441 -0.968 ----- RESID 35 (E): -1.270 ----- -1.364 -0.640 -0.195 -0.336 RESID 36 (V): -2.586 ----- -0.799 -1.542 -1.033 0.235 RESID 37 (I): -0.868 ----- 0.407 0.176 -1.511 -0.090 RESID 38 (P): ----- ----- 1.149 -0.970 -1.945 ----- RESID 39 (M): -0.172 ----- -1.009 0.273 -0.555 -0.507 RESID 40 (F): -0.182 ----- 1.519 -0.479 -1.330 -0.245 RESID 41 (S): -1.356 ----- -0.776 0.569 ----- 0.204 RESID 42 (A): -2.804 ----- 0.062 -0.289 -1.145 0.137 RESID 44 (S): -1.002 ----- 0.618 -0.202 0.219 -0.496 RESID 45 (E): 2.691 ----- 0.847 0.420 -0.784 -0.233 RESID 46 (G): 5.015 ----- 0.394 0.230 ----- 0.607 RESID 47 (A): -4.283 ----- 1.205 0.727 -0.042 -0.028 RESID 48 (T): -6.085 ----- 0.029 0.055 0.185 0.751 RESID 49 (P): ----- ----- -1.641 0.581 -1.910 ----- RESID 50 (Q): -0.854 ----- 1.107 0.519 -0.265 0.102 RESID 51 (D): 0.496 ----- -0.780 0.029 0.126 0.319 RESID 52 (L): 0.462 ----- -0.021 -0.410 -2.293 -0.273 RESID 53 (N): 0.916 ----- 0.603 -0.103 -1.629 0.222 RESID 54 (T): 2.058 ----- 0.327 -0.033 -0.961 0.361 RESID 55 (M): -0.076 ----- 0.762 1.411 -0.000 -0.043 RESID 56 (L): 0.528 ----- -0.488 -0.626 -1.283 0.527 RESID 57 (N): -2.105 ----- -1.067 -1.238 -0.485 -0.297 RESID 58 (T): -3.782 ----- -0.750 -1.899 -0.153 -0.263 RESID 59 (V): 5.645 ----- -0.764 2.284 -1.100 -0.126 RESID 60 (G): 2.718 ----- -0.810 -2.300 ----- 0.721 RESID 61 (G): 0.645 ----- -1.413 -0.842 ----- -0.061 RESID 62 (H): -3.579 ----- ----- 0.665 0.121 0.586 RESID 63 (Q): -5.559 ----- 1.507 1.066 -0.923 -0.077 RESID 64 (A): -0.886 ----- 1.416 -0.581 -1.454 -0.878 RESID 65 (A): 0.088 ----- 0.130 -0.382 -1.030 -0.207 RESID 66 (M): -2.546 ----- 1.080 -2.118 -2.350 -0.171 RESID 67 (Q): 2.160 ----- -0.290 -0.420 -1.452 -0.055 RESID 68 (M): 0.716 ----- 0.641 -1.061 -0.900 -0.176 RESID 69 (L): 3.372 ----- -0.351 0.542 -0.535 -0.122 RESID 70 (K): -0.790 ----- 0.281 -0.728 -1.501 -0.051 RESID 71 (E): 0.922 ----- 0.204 -0.288 -1.189 0.196 RESID 72 (T): 0.628 ----- -0.416 -0.403 -0.627 0.089 RESID 73 (I): 0.099 ----- -0.862 -0.370 -0.848 -0.325 RESID 74 (N): -0.779 ----- 0.913 -0.520 -0.767 -0.443 RESID 75 (E): 1.308 ----- 0.753 -0.297 -1.022 0.002 RESID 76 (E): 1.635 ----- 0.837 -0.737 -2.322 -0.037 RESID 77 (A): 2.864 ----- -0.294 -0.542 -1.461 0.272 RESID 78 (A): -1.053 ----- 2.084 -0.503 -1.495 -0.236 RESID 79 (E): 1.745 ----- 0.145 -0.742 -1.693 0.097 RESID 80 (W): -0.732 ----- 1.604 0.444 -0.852 -0.347 RESID 81 (D): 2.079 ----- -0.119 -0.083 -0.967 0.010 RESID 82 (R): 2.219 ----- -0.287 0.147 -0.611 0.387 RESID 83 (L): -1.145 ----- -0.829 -2.026 -0.792 -0.295 RESID 84 (H): 1.994 ----- ----- 0.169 -3.320 -0.250 RESID 85 (P): ----- ----- 0.147 -0.005 -1.360 ----- RESID 86 (V): -0.987 ----- -0.035 -1.839 -0.346 -0.172 RESID 87 (H): 1.259 ----- ----- -0.053 -2.216 0.061 RESID 88 (A): -1.660 ----- -0.625 -0.536 -0.207 -0.171 RESID 89 (G): 1.482 ----- -1.503 -0.129 ----- 0.797 RESID 90 (P): ----- ----- 0.853 -0.142 -1.251 ----- RESID 91 (I): 0.720 ----- -0.535 0.793 0.029 0.094 RESID 92 (A): 0.146 ----- -1.799 -1.058 -1.505 -0.570 RESID 93 (P): ----- ----- 0.921 -1.020 -1.238 ----- RESID 94 (G): 8.051 ----- 0.509 0.004 ----- 0.383 RESID 95 (Q): 1.329 ----- 0.423 -0.368 -2.644 -0.089 RESID 96 (M): 1.102 ----- 0.840 -0.326 -1.219 0.038 RESID 97 (R): -2.920 ----- -0.886 -1.643 -1.927 0.051 RESID 98 (E): -2.033 ----- -0.545 -1.364 -0.925 -0.063 RESID 99 (P): ----- ----- 0.761 0.076 ----- ----- RESID 100 (R): 1.352 ----- 0.037 -2.760 -2.513 1.171 RESID 101 (G): 8.690 ----- 0.019 0.441 ----- 2.353 RESID 102 (S): -0.838 ----- 0.707 -1.490 -1.411 0.565 RESID 103 (D): 0.147 ----- 1.935 -0.689 0.184 -0.145 RESID 104 (I): 7.066 ----- -3.811 1.281 -1.726 -0.098 RESID 105 (A): -5.712 ----- -0.328 -1.547 -1.555 -0.660 RESID 106 (G): -4.320 ----- -1.763 -0.821 ----- -0.368 RESID 107 (T): -1.844 ----- 1.432 -1.361 -0.882 0.161 RESID 108 (T): -8.992 ----- 0.187 -1.821 -0.751 -0.476 RESID 109 (S): -3.190 ----- 0.983 -2.934 0.790 -0.724 RESID 110 (T): -0.895 ----- 0.266 -0.896 -0.225 0.633 RESID 111 (L): -0.788 ----- -0.499 -1.524 -1.402 -0.062 RESID 112 (Q): -0.573 ----- 1.006 -0.081 -0.867 -0.540 RESID 113 (E): 1.515 ----- -1.336 -0.511 -0.654 -0.041 RESID 114 (Q): -1.386 ----- -0.536 0.202 -1.973 -0.278 RESID 115 (I): -1.670 ----- 1.374 0.267 -0.480 -0.072 RESID 116 (G): 3.320 ----- 0.411 -0.082 ----- -0.015 RESID 117 (W): 0.645 ----- 0.336 3.323 -2.838 0.457 RESID 118 (M): -1.035 ----- 0.189 0.494 0.854 0.149 RESID 119 (T): -2.434 ----- -1.200 -0.792 -0.018 0.012 RESID 120 (H): 0.743 ----- ----- -0.287 -3.170 -0.556 RESID 121 (N): -0.959 ----- -0.991 -2.665 0.023 -0.346 RESID 123 (P): ----- ----- 1.525 0.429 -0.464 ----- RESID 124 (I): 0.867 ----- 1.522 1.522 -0.799 -0.440 RESID 125 (P): ----- ----- -0.278 0.255 -2.128 ----- RESID 126 (V): -2.066 ----- -0.520 -0.521 -0.719 0.872 RESID 127 (G): -2.353 ----- -0.802 -0.479 ----- -0.780 RESID 128 (E): -0.375 ----- 0.783 -1.155 -1.049 -0.077 RESID 129 (I): 1.435 ----- -1.147 -0.153 -0.517 0.066 RESID 130 (Y): -2.272 ----- 1.151 -4.670 -1.960 -0.471 RESID 131 (K): -2.661 ----- -0.868 0.254 -1.107 0.082 RESID 132 (R): -1.595 ----- 0.416 -0.148 -1.651 -0.331 RESID 133 (W): 3.661 ----- -0.535 -0.884 -0.127 0.296 RESID 134 (I): -0.363 ----- -0.066 -0.824 -0.566 0.442 RESID 135 (I): 1.541 ----- 0.367 0.369 -1.106 0.596 RESID 136 (L): 1.993 ----- 1.823 0.315 -1.101 -0.026 RESID 137 (G): 1.529 ----- -0.592 -0.054 ----- 0.105 RESID 138 (L): 0.775 ----- 0.248 -0.260 -0.520 1.060 RESID 139 (N): 0.279 ----- 0.357 -0.262 0.007 0.251 RESID 140 (K): -0.908 ----- -0.161 0.190 -0.788 -0.055 RESID 141 (I): 0.935 ----- -0.057 -0.493 -0.848 -0.106 RESID 142 (V): 0.136 ----- 1.115 -0.670 -0.832 0.255 RESID 143 (R): -1.133 ----- 0.004 0.038 -1.016 -0.593 RESID 144 (M): -0.328 ----- 0.541 -0.674 -1.323 0.190 RESID 145 (Y): -2.400 ----- 0.917 -2.328 -0.589 0.075 RESID 146 (S): 2.161 ----- ----- -2.073 1.044 0.362 RESID 147 (P): ----- ----- 1.028 0.075 -1.486 ----- RESID 148 (T): 0.804 ----- 0.867 1.356 -0.452 0.282 RESID 149 (S): -1.670 ----- 1.697 -0.973 0.916 0.006 RESID 150 (I): -1.783 ----- -1.574 -0.716 -0.177 0.193 RESID 151 (L): 0.042 ----- -0.118 -0.645 -1.323 -0.453 RESID 152 (D): 0.947 ----- -0.465 0.433 0.630 -0.357 RESID 153 (I): -0.874 ----- -1.440 -1.274 -1.198 -0.014 RESID 154 (R): -2.221 ----- 0.623 -0.324 -1.110 0.231 RESID 155 (Q): 2.649 ----- 1.686 -0.370 -2.810 0.029 RESID 156 (G): 4.159 ----- -1.554 1.588 ----- 1.267 RESID 157 (P): ----- ----- -0.205 0.572 -2.317 ----- RESID 158 (K): -0.159 ----- -0.079 -1.521 -1.589 0.487 RESID 159 (E): 4.174 ----- -0.275 -0.540 0.709 -0.619 RESID 160 (P): ----- ----- 0.500 -0.181 -0.572 ----- RESID 161 (F): 3.463 ----- -0.109 0.170 -1.280 0.235 RESID 162 (R): -1.083 ----- 0.055 0.221 -0.044 0.500 RESID 163 (D): -1.567 ----- 0.145 -0.203 -1.238 -0.853 RESID 164 (Y): 2.585 ----- -1.104 -2.503 -0.798 -0.067 RESID 165 (V): 1.451 ----- -0.218 -1.061 -0.321 0.179 RESID 166 (D): -1.449 ----- 0.005 -0.266 0.173 -0.369 RESID 167 (R): -0.687 ----- 0.577 -0.035 -0.466 -0.083 RESID 168 (F): 4.393 ----- 0.092 -0.196 -0.378 0.399 RESID 169 (Y): -3.267 ----- 1.566 0.778 -1.911 -0.265 RESID 170 (K): 1.550 ----- 0.415 0.062 -0.526 -0.171 RESID 171 (T): -0.271 ----- -0.589 -0.305 -0.967 -0.212 RESID 172 (L): 1.068 ----- -0.072 -0.671 -0.437 -0.079 RESID 173 (R): -3.121 ----- 0.175 -0.543 -0.479 -0.101 RESID 174 (A): 2.190 ----- 1.126 0.945 -1.134 0.172 RESID 175 (E): -0.327 ----- ----- 1.001 -1.387 0.482 RESID 176 (Q): ----- ----- 1.442 0.602 -0.075 ----- RESID 177 (A): -3.894 ----- 2.298 1.234 -2.318 -0.181 RESID 178 (S): -0.241 ----- -1.614 -0.557 -1.180 -0.173 RESID 179 (Q): -1.952 ----- ----- -2.173 -0.069 -0.521 RESID 182 (K): ----- ----- -1.521 ----- ----- ----- RESID 183 (N): 0.924 ----- -1.601 -2.567 -0.170 0.062 RESID 184 (A): 1.986 ----- -1.198 -1.740 -0.104 0.399 RESID 185 (A): 1.186 ----- -0.717 -2.478 -0.840 0.320 RESID 186 (T): 1.337 ----- -0.860 -2.059 -0.520 0.115 RESID 187 (E): 1.826 ----- 0.520 0.415 -1.854 0.475 RESID 188 (T): -0.469 ----- 0.766 1.007 -1.612 -0.513 RESID 189 (L): -1.425 ----- -0.687 -0.535 -0.172 -0.142 RESID 190 (L): 0.046 ----- 2.620 -0.482 -0.482 -0.105 RESID 191 (V): 2.230 ----- -1.572 0.094 -0.513 -0.102 RESID 192 (Q): -2.742 ----- 0.446 -0.209 -0.698 -0.646 RESID 193 (N): 0.359 ----- 0.867 -0.776 -2.126 -0.553 RESID 194 (A): 2.283 ----- -1.294 -0.690 -1.716 -0.287 RESID 195 (N): 0.066 ----- -2.317 -0.904 -2.344 0.686 RESID 196 (P): ----- ----- 0.686 -0.069 -0.578 ----- RESID 197 (D): -0.622 ----- 0.925 0.465 -0.415 -0.871 RESID 198 (C): -2.729 ----- 0.249 2.142 -0.493 -0.545 RESID 199 (K): 1.091 ----- -0.528 0.776 -0.855 0.896 RESID 200 (T): -1.603 ----- -0.140 -0.271 -0.312 -0.052 RESID 201 (I): 1.922 ----- 0.169 -0.185 -0.605 -0.384 RESID 202 (L): -1.201 ----- 1.605 -0.616 -0.452 -0.087 RESID 203 (K): 0.025 ----- 1.386 0.970 -1.456 -0.048 RESID 204 (A): -0.476 ----- 1.223 1.198 -1.734 -0.335 RESID 205 (L): -1.432 ----- 0.659 1.830 -1.338 0.135 RESID 206 (G): -2.513 ----- -3.262 -0.224 ----- -1.061 RESID 207 (P): ----- ----- 0.495 -0.925 -1.163 ----- RESID 208 (G): 3.207 ----- 0.590 0.755 ----- 0.575 RESID 209 (A): -1.079 ----- -0.354 -0.446 -0.671 -0.623 RESID 210 (T): -1.850 ----- -0.418 -0.581 0.300 0.406 RESID 211 (L): -1.046 ----- -0.017 -0.860 -1.461 0.082 RESID 212 (E): -1.242 ----- 0.855 0.177 -1.029 -0.223 RESID 213 (E): 0.857 ----- 1.310 -0.230 -0.794 0.133 RESID 214 (M): 1.346 ----- -1.017 0.120 -0.466 0.014 RESID 215 (M): -2.054 ----- 1.565 0.395 -0.285 0.275 RESID 216 (T): 2.099 ----- -0.532 -0.516 -0.505 0.249 RESID 217 (A): -1.428 ----- 0.972 -0.017 -0.551 -0.329 RESID 218 (C): -4.942 ----- 1.664 1.495 -0.480 -0.367 RESID 219 (Q): 0.991 ----- 0.186 0.587 -1.237 0.050 RESID 220 (G): -3.268 ----- 0.739 -0.472 ----- -0.098 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 196 Average Difference: 0.110 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 206 Average Difference: -0.056 +/- 1.023 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 214 Average Difference: 0.339 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 196 Average Difference: 0.915 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 196 Average Difference: 0.003 +/- 0.441 ppm ############################################################################ For conformer 74: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.200 4.591 RESID 2 (I): C 175.063 175.063 174.700 0.363 RESID 2 (I): CA 60.065 60.065 59.831 0.234 RESID 2 (I): CB 36.867 36.867 41.161 -4.294 RESID 2 (I): H 8.831 8.831 8.044 0.787 RESID 3 (V): N 123.354 123.354 123.606 -0.252 RESID 3 (V): C 173.617 173.617 174.011 -0.394 RESID 3 (V): CA 58.823 58.823 60.702 -1.879 RESID 3 (V): CB 34.329 34.329 36.555 -2.226 RESID 3 (V): H 8.860 8.860 9.035 -0.175 RESID 4 (Q): N 122.481 122.481 121.587 0.894 RESID 4 (Q): C 176.888 176.888 175.460 1.428 RESID 4 (Q): CA 54.550 54.550 54.196 0.354 RESID 4 (Q): CB 29.830 29.830 30.181 -0.351 RESID 4 (Q): H 8.296 8.296 8.458 -0.162 RESID 5 (N): N 124.947 124.947 121.370 3.577 RESID 5 (N): C 177.119 177.119 177.097 0.022 RESID 5 (N): CA 50.735 50.735 53.428 -2.693 RESID 5 (N): CB 38.044 38.044 39.013 -0.969 RESID 5 (N): H 8.826 8.826 8.862 -0.036 RESID 6 (L): N 119.183 119.183 123.049 -3.866 RESID 6 (L): C 178.117 178.117 177.090 1.027 RESID 6 (L): CA 56.988 56.988 57.241 -0.253 RESID 6 (L): CB 40.486 40.486 42.029 -1.543 RESID 6 (L): H 8.105 8.105 8.563 -0.458 RESID 7 (Q): N 116.388 116.388 117.984 -1.596 RESID 7 (Q): C 176.227 176.227 176.168 0.059 RESID 7 (Q): CA 55.791 55.791 55.456 0.335 RESID 7 (Q): CB 27.704 27.704 28.727 -1.023 RESID 7 (Q): H 7.501 7.501 7.986 -0.485 RESID 8 (G): N 108.183 108.183 107.179 1.004 RESID 8 (G): C 174.173 174.173 174.027 0.146 RESID 8 (G): CA 45.064 45.064 45.090 -0.026 RESID 8 (G): H 8.026 8.026 7.602 0.424 RESID 9 (Q): N 120.487 120.487 119.319 1.168 RESID 9 (Q): C 175.131 175.131 175.634 -0.503 RESID 9 (Q): CA 53.886 53.886 54.819 -0.932 RESID 9 (Q): CB 28.735 28.735 29.170 -0.435 RESID 9 (Q): H 7.851 7.851 8.109 -0.258 RESID 10 (M): N 121.210 121.210 122.666 -1.456 RESID 10 (M): C 175.932 175.932 176.558 -0.626 RESID 10 (M): CA 53.785 53.785 53.930 -0.145 RESID 10 (M): CB 30.347 30.347 31.085 -0.738 RESID 10 (M): H 8.400 8.400 8.590 -0.190 RESID 11 (V): N 120.416 120.416 116.911 3.505 RESID 11 (V): C 174.205 174.205 174.263 -0.058 RESID 11 (V): CA 59.235 59.235 58.256 0.979 RESID 11 (V): CB 34.596 34.596 34.742 -0.146 RESID 11 (V): H 9.040 9.040 9.001 0.039 RESID 12 (H): N 121.909 121.909 119.125 2.784 RESID 12 (H): CA 56.870 56.870 54.155 2.715 RESID 12 (H): CB 31.668 31.668 30.268 1.399 RESID 12 (H): H 8.642 8.642 7.997 0.645 RESID 13 (Q): N 126.082 126.082 123.920 2.162 RESID 13 (Q): C 173.720 173.720 174.649 -0.929 RESID 13 (Q): CA 53.626 53.626 54.185 -0.559 RESID 13 (Q): CB 31.475 31.475 30.288 1.187 RESID 13 (Q): H 7.896 7.896 8.204 -0.308 RESID 14 (A): N 125.781 125.781 127.556 -1.775 RESID 14 (A): C 178.131 178.131 177.621 0.510 RESID 14 (A): CA 51.739 51.739 52.272 -0.533 RESID 14 (A): CB 18.009 18.009 19.650 -1.641 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.278 0.599 RESID 15 (I): C 174.650 174.650 175.543 -0.893 RESID 15 (I): CA 61.603 61.603 61.691 -0.088 RESID 15 (I): CB 37.613 37.613 38.894 -1.281 RESID 15 (I): H 8.202 8.202 8.496 -0.294 RESID 16 (S): N 123.697 123.697 124.764 -1.067 RESID 16 (S): C 174.298 174.298 174.043 0.255 RESID 16 (S): CA 55.836 55.836 56.934 -1.098 RESID 16 (S): CB 63.057 63.057 62.885 0.172 RESID 16 (S): H 8.384 8.384 8.550 -0.166 RESID 17 (P): C 178.827 178.827 178.204 0.623 RESID 17 (P): CA 64.869 64.869 65.318 -0.449 RESID 17 (P): CB 31.142 31.142 31.931 -0.789 RESID 18 (R): N 116.504 116.504 116.959 -0.455 RESID 18 (R): C 179.351 179.351 178.761 0.590 RESID 18 (R): CA 58.833 58.833 58.869 -0.036 RESID 18 (R): CB 28.926 28.926 28.948 -0.022 RESID 18 (R): H 7.897 7.897 8.679 -0.782 RESID 19 (T): N 119.908 119.908 118.359 1.549 RESID 19 (T): C 175.817 175.817 176.482 -0.665 RESID 19 (T): CA 65.762 65.762 66.883 -1.121 RESID 19 (T): CB 67.762 67.762 68.422 -0.660 RESID 19 (T): H 7.618 7.618 7.322 0.296 RESID 20 (L): N 121.346 121.346 123.154 -1.808 RESID 20 (L): C 178.591 178.591 178.348 0.243 RESID 20 (L): CA 57.830 57.830 58.317 -0.487 RESID 20 (L): CB 40.426 40.426 41.813 -1.387 RESID 20 (L): H 7.956 7.956 8.505 -0.549 RESID 21 (N): N 116.331 116.331 117.608 -1.277 RESID 21 (N): C 177.526 177.526 177.665 -0.139 RESID 21 (N): CA 55.679 55.679 56.009 -0.330 RESID 21 (N): CB 37.657 37.657 38.202 -0.545 RESID 21 (N): H 8.517 8.517 8.343 0.174 RESID 22 (A): N 122.526 122.526 123.424 -0.898 RESID 22 (A): CA 54.428 54.428 55.204 -0.776 RESID 22 (A): CB 17.409 17.409 18.133 -0.724 RESID 22 (A): H 7.702 7.702 7.953 -0.251 RESID 23 (W): C 175.906 175.906 177.986 -2.080 RESID 23 (W): CA 58.122 58.122 59.957 -1.835 RESID 23 (W): CB 29.341 29.341 29.993 -0.652 RESID 24 (V): N 118.480 118.480 119.965 -1.485 RESID 24 (V): C 178.306 178.306 177.531 0.775 RESID 24 (V): CA 66.097 66.097 64.709 1.388 RESID 24 (V): CB 30.675 30.675 31.284 -0.609 RESID 24 (V): H 8.221 8.221 8.170 0.051 RESID 25 (K): N 118.035 118.035 120.673 -2.638 RESID 25 (K): C 178.704 178.704 178.684 0.020 RESID 25 (K): CA 58.386 58.386 59.319 -0.933 RESID 25 (K): CB 30.792 30.792 32.354 -1.562 RESID 25 (K): H 7.698 7.698 7.567 0.131 RESID 26 (V): C 177.469 177.469 178.040 -0.571 RESID 26 (V): CA 65.601 65.601 66.711 -1.110 RESID 27 (V): N 120.533 120.533 119.146 1.387 RESID 27 (V): C 179.017 179.017 178.081 0.936 RESID 27 (V): CA 65.302 65.302 66.124 -0.822 RESID 27 (V): CB 29.846 29.846 30.709 -0.863 RESID 27 (V): H 7.246 7.246 7.410 -0.164 RESID 28 (E): N 119.999 119.999 118.542 1.457 RESID 28 (E): C 178.548 178.548 179.273 -0.725 RESID 28 (E): CA 58.829 58.829 59.300 -0.471 RESID 28 (E): CB 28.996 28.996 29.430 -0.434 RESID 28 (E): H 8.163 8.163 7.534 0.629 RESID 29 (E): N 116.358 116.358 118.674 -2.316 RESID 29 (E): C 178.425 178.425 178.550 -0.125 RESID 29 (E): CA 58.042 58.042 57.990 0.052 RESID 29 (E): CB 29.953 29.953 30.164 -0.211 RESID 29 (E): H 8.002 8.002 8.029 -0.027 RESID 30 (K): N 115.943 115.943 120.032 -4.089 RESID 30 (K): C 176.723 176.723 175.979 0.744 RESID 30 (K): CA 54.979 54.979 53.893 1.086 RESID 30 (K): CB 31.428 31.428 30.256 1.172 RESID 30 (K): H 8.310 8.310 8.273 0.037 RESID 31 (A): N 123.665 123.665 123.302 0.363 RESID 31 (A): C 174.015 174.015 176.605 -2.590 RESID 31 (A): CA 52.642 52.642 54.381 -1.739 RESID 31 (A): CB 16.588 16.588 18.406 -1.818 RESID 31 (A): H 7.781 7.781 7.250 0.531 RESID 32 (F): N 113.862 113.862 116.762 -2.900 RESID 32 (F): C 174.661 174.661 174.491 0.170 RESID 32 (F): CA 57.609 57.609 55.918 1.691 RESID 32 (F): CB 36.578 36.578 37.878 -1.300 RESID 32 (F): H 7.179 7.179 7.935 -0.756 RESID 33 (S): N 114.864 114.864 117.228 -2.364 RESID 33 (S): C 173.330 173.330 174.755 -1.425 RESID 33 (S): CA 56.575 56.575 56.213 0.362 RESID 33 (S): CB 62.710 62.710 64.402 -1.692 RESID 33 (S): H 7.105 7.105 7.479 -0.374 RESID 34 (P): C 178.587 178.587 177.997 0.590 RESID 34 (P): CA 65.758 65.758 65.163 0.595 RESID 34 (P): CB 30.853 30.853 31.695 -0.842 RESID 35 (E): N 116.240 116.240 117.684 -1.444 RESID 35 (E): C 177.344 177.344 178.666 -1.322 RESID 35 (E): CA 58.325 58.325 58.750 -0.425 RESID 35 (E): CB 28.896 28.896 28.943 -0.047 RESID 35 (E): H 8.506 8.506 7.846 0.660 RESID 36 (V): N 117.206 117.206 119.873 -2.667 RESID 36 (V): C 176.812 176.812 177.742 -0.930 RESID 36 (V): CA 64.643 64.643 66.092 -1.449 RESID 36 (V): CB 30.708 30.708 31.676 -0.968 RESID 36 (V): H 8.179 8.179 7.958 0.221 RESID 37 (I): N 119.576 119.576 120.438 -0.862 RESID 37 (I): C 175.364 175.364 174.952 0.412 RESID 37 (I): CA 67.294 67.294 67.118 0.176 RESID 37 (I): CB 34.031 34.031 35.552 -1.521 RESID 37 (I): H 7.438 7.438 7.521 -0.083 RESID 38 (P): C 180.208 180.208 179.060 1.148 RESID 38 (P): CA 64.991 64.991 65.956 -0.965 RESID 38 (P): CB 29.647 29.647 31.591 -1.944 RESID 39 (M): N 116.413 116.413 116.593 -0.180 RESID 39 (M): C 177.328 177.328 178.338 -1.010 RESID 39 (M): CA 57.774 57.774 57.432 0.342 RESID 39 (M): CB 31.107 31.107 31.629 -0.522 RESID 39 (M): H 7.024 7.024 7.529 -0.505 RESID 40 (F): N 120.989 120.989 120.991 -0.002 RESID 40 (F): C 178.739 178.739 177.073 1.666 RESID 40 (F): CA 61.458 61.458 61.649 -0.191 RESID 40 (F): CB 37.571 37.571 38.758 -1.187 RESID 40 (F): H 8.736 8.736 8.946 -0.210 RESID 41 (S): N 114.834 114.834 115.563 -0.729 RESID 41 (S): C 175.784 175.784 176.238 -0.454 RESID 41 (S): CA 61.979 61.979 61.285 0.694 RESID 41 (S): H 8.329 8.329 8.094 0.235 RESID 42 (A): N 122.458 122.458 124.074 -1.616 RESID 42 (A): C 180.324 180.324 180.087 0.237 RESID 42 (A): CA 54.372 54.372 54.548 -0.176 RESID 42 (A): CB 17.418 17.418 18.814 -1.396 RESID 42 (A): H 7.710 7.710 7.505 0.205 RESID 44 (S): N 109.668 109.668 110.496 -0.828 RESID 44 (S): C 174.789 174.789 173.447 1.342 RESID 44 (S): CA 57.032 57.032 57.828 -0.796 RESID 44 (S): CB 62.801 62.801 62.951 -0.150 RESID 44 (S): H 7.079 7.079 7.332 -0.253 RESID 45 (E): N 125.622 125.622 122.027 3.595 RESID 45 (E): C 178.227 178.227 177.050 1.177 RESID 45 (E): CA 57.752 57.752 57.864 -0.112 RESID 45 (E): CB 28.288 28.288 29.891 -1.603 RESID 45 (E): H 7.015 7.015 6.983 0.032 RESID 46 (G): N 115.828 115.828 111.774 4.054 RESID 46 (G): C 174.318 174.318 174.049 0.269 RESID 46 (G): CA 45.438 45.438 45.005 0.433 RESID 46 (G): H 9.212 9.212 8.456 0.756 RESID 47 (A): N 120.284 120.284 124.579 -4.295 RESID 47 (A): C 178.457 178.457 177.246 1.211 RESID 47 (A): CA 52.699 52.699 51.986 0.714 RESID 47 (A): CB 19.291 19.291 19.339 -0.048 RESID 47 (A): H 7.416 7.416 7.444 -0.028 RESID 48 (T): N 109.449 109.449 115.797 -6.348 RESID 48 (T): C 174.625 174.625 174.514 0.111 RESID 48 (T): CA 59.499 59.499 59.636 -0.137 RESID 48 (T): CB 68.913 68.913 68.655 0.258 RESID 48 (T): H 8.718 8.718 8.052 0.666 RESID 49 (P): C 176.943 176.943 178.495 -1.552 RESID 49 (P): CA 66.751 66.751 66.246 0.505 RESID 49 (P): CB 29.736 29.736 31.568 -1.832 RESID 50 (Q): N 116.424 116.424 117.322 -0.898 RESID 50 (Q): C 178.919 178.919 177.810 1.109 RESID 50 (Q): CA 59.693 59.693 59.006 0.687 RESID 50 (Q): CB 28.084 28.084 28.043 0.041 RESID 50 (Q): H 8.342 8.342 8.187 0.155 RESID 51 (D): N 120.826 120.826 120.545 0.281 RESID 51 (D): C 178.224 178.224 179.056 -0.832 RESID 51 (D): CA 57.228 57.228 57.275 -0.047 RESID 51 (D): CB 40.617 40.617 40.417 0.200 RESID 51 (D): H 7.919 7.919 7.630 0.289 RESID 52 (L): N 120.317 120.317 119.698 0.619 RESID 52 (L): C 178.982 178.982 178.831 0.151 RESID 52 (L): CA 57.690 57.690 58.089 -0.399 RESID 52 (L): CB 39.442 39.442 41.693 -2.251 RESID 52 (L): H 8.039 8.039 8.296 -0.257 RESID 53 (N): N 118.163 118.163 117.417 0.746 RESID 53 (N): C 178.149 178.149 177.418 0.731 RESID 53 (N): CA 56.040 56.040 56.621 -0.581 RESID 53 (N): CB 36.716 36.716 38.904 -2.188 RESID 53 (N): H 8.595 8.595 8.394 0.201 RESID 54 (T): N 120.183 120.183 118.089 2.094 RESID 54 (T): C 177.093 177.093 176.554 0.539 RESID 54 (T): CA 66.747 66.747 66.853 -0.106 RESID 54 (T): CB 67.605 67.605 68.629 -1.024 RESID 54 (T): H 8.362 8.362 8.062 0.300 RESID 55 (M): N 120.374 120.374 119.322 1.052 RESID 55 (M): C 179.477 179.477 178.868 0.609 RESID 55 (M): CA 59.922 59.922 57.990 1.932 RESID 55 (M): CB 32.091 32.091 31.750 0.341 RESID 55 (M): H 7.905 7.905 7.889 0.016 RESID 56 (L): N 121.034 121.034 119.836 1.198 RESID 56 (L): C 178.977 178.977 179.599 -0.622 RESID 56 (L): CA 57.690 57.690 57.456 0.234 RESID 56 (L): CB 40.223 40.223 41.429 -1.206 RESID 56 (L): H 8.525 8.525 8.038 0.487 RESID 57 (N): N 116.447 116.447 117.744 -1.297 RESID 57 (N): C 177.102 177.102 177.851 -0.749 RESID 57 (N): CA 54.773 54.773 55.962 -1.189 RESID 57 (N): CB 37.490 37.490 38.331 -0.841 RESID 57 (N): H 8.375 8.375 8.606 -0.231 RESID 58 (T): N 111.724 111.724 115.432 -3.708 RESID 58 (T): C 174.958 174.958 175.774 -0.816 RESID 58 (T): CA 63.653 63.653 65.763 -2.110 RESID 58 (T): CB 68.986 68.986 69.284 -0.298 RESID 58 (T): H 7.483 7.483 7.776 -0.293 RESID 59 (V): N 120.153 120.153 115.304 4.849 RESID 59 (V): C 175.994 175.994 176.536 -0.542 RESID 59 (V): CA 62.564 62.564 60.471 2.093 RESID 59 (V): CB 30.523 30.523 30.962 -0.439 RESID 59 (V): H 7.307 7.307 7.601 -0.294 RESID 60 (G): N 113.309 113.309 111.023 2.286 RESID 60 (G): C 174.472 174.472 175.214 -0.742 RESID 60 (G): CA 44.892 44.892 47.282 -2.390 RESID 60 (G): H 8.197 8.197 7.486 0.711 RESID 61 (G): N 108.981 108.981 107.940 1.041 RESID 61 (G): C 173.931 173.931 175.341 -1.410 RESID 61 (G): CA 44.938 44.938 45.847 -0.909 RESID 61 (G): H 8.205 8.205 8.257 -0.052 RESID 62 (H): N 119.423 119.423 123.244 -3.821 RESID 62 (H): CA 55.375 55.375 55.648 -0.273 RESID 62 (H): CB 28.338 28.338 27.910 0.428 RESID 62 (H): H 8.249 8.249 7.621 0.628 RESID 63 (Q): N 120.112 120.112 124.233 -4.121 RESID 63 (Q): C 178.619 178.619 176.997 1.622 RESID 63 (Q): CA 60.016 60.016 59.234 0.782 RESID 63 (Q): CB 27.470 27.470 28.610 -1.140 RESID 63 (Q): H 8.312 8.312 7.978 0.335 RESID 64 (A): N 122.070 122.070 123.565 -1.495 RESID 64 (A): C 180.645 180.645 179.072 1.573 RESID 64 (A): CA 54.363 54.363 54.547 -0.184 RESID 64 (A): CB 16.830 16.830 17.974 -1.144 RESID 64 (A): H 8.646 8.646 8.463 0.183 RESID 65 (A): N 122.101 122.101 120.531 1.570 RESID 65 (A): C 179.165 179.165 178.919 0.246 RESID 65 (A): CA 54.323 54.323 54.789 -0.466 RESID 65 (A): CB 17.403 17.403 18.378 -0.975 RESID 65 (A): H 7.938 7.938 8.016 -0.078 RESID 66 (M): N 115.922 115.922 118.980 -3.058 RESID 66 (M): C 179.437 179.437 178.069 1.368 RESID 66 (M): CA 56.210 56.210 59.012 -2.802 RESID 66 (M): CB 29.680 29.680 32.581 -2.901 RESID 66 (M): H 8.328 8.328 8.513 -0.185 RESID 67 (Q): N 120.598 120.598 119.617 0.981 RESID 67 (Q): C 178.374 178.374 178.461 -0.087 RESID 67 (Q): CA 58.420 58.420 59.169 -0.749 RESID 67 (Q): CB 26.882 26.882 28.674 -1.792 RESID 67 (Q): H 8.174 8.174 8.155 0.019 RESID 68 (M): N 119.693 119.693 118.249 1.444 RESID 68 (M): C 179.669 179.669 179.070 0.599 RESID 68 (M): CA 58.406 58.406 57.491 0.915 RESID 68 (M): CB 31.717 31.717 31.993 -0.276 RESID 68 (M): H 7.557 7.557 7.737 -0.180 RESID 69 (L): N 123.248 123.248 120.035 3.213 RESID 69 (L): C 178.454 178.454 178.941 -0.487 RESID 69 (L): CA 58.521 58.521 58.022 0.499 RESID 69 (L): CB 40.712 40.712 41.160 -0.448 RESID 69 (L): H 8.287 8.287 8.488 -0.201 RESID 70 (K): N 119.528 119.528 120.424 -0.896 RESID 70 (K): C 178.891 178.891 178.704 0.187 RESID 70 (K): CA 59.369 59.369 60.360 -0.991 RESID 70 (K): CB 30.800 30.800 32.320 -1.520 RESID 70 (K): H 8.306 8.306 8.398 -0.092 RESID 71 (E): N 119.059 119.059 117.973 1.086 RESID 71 (E): C 179.464 179.464 179.340 0.124 RESID 71 (E): CA 59.103 59.103 59.397 -0.294 RESID 71 (E): CB 28.395 28.395 29.556 -1.161 RESID 71 (E): H 8.163 8.163 7.965 0.198 RESID 72 (T): N 117.976 117.976 117.083 0.893 RESID 72 (T): C 175.916 175.916 176.292 -0.376 RESID 72 (T): CA 66.907 66.907 66.982 -0.075 RESID 72 (T): CB 68.163 68.163 68.476 -0.313 RESID 72 (T): H 7.794 7.794 7.750 0.044 RESID 73 (I): N 122.293 122.293 121.579 0.714 RESID 73 (I): C 176.844 176.844 177.529 -0.685 RESID 73 (I): CA 65.347 65.347 65.055 0.292 RESID 73 (I): CB 37.020 37.020 37.883 -0.863 RESID 73 (I): H 8.260 8.260 8.550 -0.290 RESID 74 (N): N 116.956 116.956 117.729 -0.773 RESID 74 (N): C 178.642 178.642 177.627 1.015 RESID 74 (N): CA 55.588 55.588 56.374 -0.786 RESID 74 (N): CB 37.023 37.023 38.329 -1.306 RESID 74 (N): H 8.165 8.165 8.505 -0.340 RESID 75 (E): N 122.128 122.128 120.178 1.950 RESID 75 (E): C 179.549 179.549 178.921 0.628 RESID 75 (E): CA 58.896 58.896 59.226 -0.330 RESID 75 (E): CB 28.408 28.408 29.341 -0.933 RESID 75 (E): H 7.915 7.915 7.871 0.044 RESID 76 (E): N 120.857 120.857 119.294 1.563 RESID 76 (E): C 179.419 179.419 178.543 0.876 RESID 76 (E): CA 57.647 57.647 58.403 -0.756 RESID 76 (E): CB 26.078 26.078 28.429 -2.351 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.290 3.028 RESID 77 (A): C 178.886 178.886 179.567 -0.681 RESID 77 (A): CA 54.437 54.437 54.864 -0.427 RESID 77 (A): CB 16.640 16.640 17.980 -1.340 RESID 77 (A): H 8.246 8.246 7.935 0.311 RESID 78 (A): N 119.667 119.667 120.517 -0.850 RESID 78 (A): C 181.374 181.374 179.254 2.120 RESID 78 (A): CA 54.261 54.261 55.101 -0.840 RESID 78 (A): CB 16.777 16.777 18.215 -1.438 RESID 78 (A): H 7.439 7.439 7.692 -0.253 RESID 79 (E): N 121.472 121.472 119.715 1.757 RESID 79 (E): C 178.435 178.435 178.301 0.134 RESID 79 (E): CA 58.099 58.099 58.836 -0.737 RESID 79 (E): CB 28.086 28.086 29.791 -1.705 RESID 79 (E): H 7.696 7.696 7.593 0.103 RESID 80 (W): N 121.572 121.572 121.931 -0.359 RESID 80 (W): C 179.617 179.617 178.111 1.506 RESID 80 (W): CA 61.361 61.361 60.561 0.800 RESID 80 (W): CB 28.839 28.839 29.633 -0.794 RESID 80 (W): H 8.413 8.413 8.686 -0.273 RESID 81 (D): N 120.002 120.002 118.877 1.125 RESID 81 (D): C 178.558 178.558 178.409 0.149 RESID 81 (D): CA 57.136 57.136 56.878 0.258 RESID 81 (D): CB 38.951 38.951 40.431 -1.480 RESID 81 (D): H 8.161 8.161 8.121 0.040 RESID 82 (R): N 121.010 121.010 118.510 2.500 RESID 82 (R): C 178.218 178.218 178.523 -0.305 RESID 82 (R): CA 58.773 58.773 58.606 0.167 RESID 82 (R): CB 29.605 29.605 30.274 -0.669 RESID 82 (R): H 7.766 7.766 7.398 0.368 RESID 83 (L): N 117.107 117.107 117.359 -0.252 RESID 83 (L): C 176.303 176.303 176.812 -0.509 RESID 83 (L): CA 54.728 54.728 56.476 -1.748 RESID 83 (L): CB 41.570 41.570 42.499 -0.929 RESID 83 (L): H 7.525 7.525 7.747 -0.222 RESID 84 (H): N 117.358 117.358 115.499 1.859 RESID 84 (H): CA 52.667 52.667 52.677 -0.010 RESID 84 (H): CB 26.492 26.492 28.705 -2.213 RESID 84 (H): H 7.603 7.603 7.868 -0.265 RESID 85 (P): C 177.121 177.121 176.648 0.473 RESID 85 (P): CA 62.693 62.693 62.496 0.197 RESID 85 (P): CB 30.970 30.970 32.294 -1.324 RESID 86 (V): N 121.059 121.059 123.263 -2.204 RESID 86 (V): C 176.303 176.303 175.537 0.766 RESID 86 (V): CA 61.702 61.702 63.200 -1.498 RESID 86 (V): CB 31.957 31.957 32.283 -0.326 RESID 86 (V): H 8.126 8.126 8.280 -0.154 RESID 87 (H): N 125.415 125.415 125.791 -0.376 RESID 87 (H): CA 55.425 55.425 55.114 0.311 RESID 87 (H): CB 29.192 29.192 30.641 -1.449 RESID 87 (H): H 8.746 8.746 8.521 0.225 RESID 88 (A): N 127.648 127.648 128.390 -0.742 RESID 88 (A): C 177.480 177.480 177.875 -0.395 RESID 88 (A): CA 51.855 51.855 52.563 -0.708 RESID 88 (A): CB 18.400 18.400 19.494 -1.094 RESID 88 (A): H 8.377 8.377 8.460 -0.083 RESID 89 (G): N 109.302 109.302 109.341 -0.039 RESID 89 (G): C 171.236 171.236 172.995 -1.759 RESID 89 (G): CA 43.948 43.948 44.046 -0.098 RESID 89 (G): H 7.929 7.929 8.253 -0.324 RESID 90 (P): C 176.953 176.953 176.358 0.595 RESID 90 (P): CA 62.511 62.511 62.435 0.076 RESID 90 (P): CB 31.228 31.228 32.411 -1.183 RESID 91 (I): N 122.181 122.181 122.097 0.084 RESID 91 (I): C 175.776 175.776 176.123 -0.347 RESID 91 (I): CA 59.711 59.711 59.766 -0.055 RESID 91 (I): CB 37.679 37.679 37.868 -0.189 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.589 0.157 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.919 -0.865 RESID 92 (A): CB 17.059 17.059 18.506 -1.447 RESID 92 (A): H 8.260 8.260 8.363 -0.103 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.460 -0.881 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.711 8.564 RESID 94 (G): C 174.269 174.269 173.916 0.353 RESID 94 (G): CA 44.895 44.895 44.939 -0.044 RESID 94 (G): H 8.610 8.610 8.138 0.472 RESID 95 (Q): N 120.052 120.052 118.529 1.523 RESID 95 (Q): C 175.195 175.195 175.132 0.063 RESID 95 (Q): CA 54.175 54.175 54.346 -0.171 RESID 95 (Q): CB 28.925 28.925 31.440 -2.515 RESID 95 (Q): H 7.785 7.785 7.894 -0.109 RESID 96 (M): N 121.572 121.572 120.443 1.129 RESID 96 (M): C 176.072 176.072 175.403 0.669 RESID 96 (M): CA 54.297 54.297 53.972 0.325 RESID 96 (M): CB 33.491 33.491 34.905 -1.414 RESID 96 (M): H 8.414 8.414 8.399 0.015 RESID 97 (R): N 123.907 123.907 125.948 -2.041 RESID 97 (R): C 174.875 174.875 175.534 -0.659 RESID 97 (R): CA 54.851 54.851 56.386 -1.535 RESID 97 (R): CB 29.102 29.102 30.757 -1.655 RESID 97 (R): H 8.664 8.664 8.471 0.193 RESID 98 (E): N 123.482 123.482 124.081 -0.599 RESID 98 (E): C 174.698 174.698 175.790 -1.092 RESID 98 (E): CA 53.830 53.830 55.262 -1.432 RESID 98 (E): CB 28.870 28.870 29.816 -0.946 RESID 98 (E): H 8.642 8.642 8.845 -0.203 RESID 99 (P): C 177.311 177.311 176.079 1.232 RESID 99 (P): CA 62.255 62.255 62.011 0.243 RESID 100 (R): N 122.208 122.208 121.544 0.664 RESID 100 (R): C 178.541 178.541 178.256 0.285 RESID 100 (R): CA 52.801 52.801 54.900 -2.099 RESID 100 (R): CB 29.642 29.642 32.649 -3.007 RESID 100 (R): H 9.697 9.697 8.654 1.043 RESID 101 (G): N 117.170 117.170 108.708 8.462 RESID 101 (G): C 176.082 176.082 176.058 0.024 RESID 101 (G): CA 48.020 48.020 47.518 0.502 RESID 101 (G): H 11.573 11.573 9.278 2.295 RESID 102 (S): N 115.094 115.094 115.597 -0.503 RESID 102 (S): C 176.937 176.937 175.913 1.024 RESID 102 (S): CA 60.434 60.434 61.271 -0.837 RESID 102 (S): CB 61.273 61.273 62.205 -0.932 RESID 102 (S): H 9.196 9.196 8.423 0.773 RESID 103 (D): N 123.328 123.328 123.747 -0.419 RESID 103 (D): C 179.792 179.792 178.108 1.684 RESID 103 (D): CA 56.436 56.436 57.099 -0.663 RESID 103 (D): CB 40.620 40.620 40.381 0.239 RESID 103 (D): H 7.310 7.310 7.344 -0.034 RESID 104 (I): N 126.102 126.102 119.032 7.070 RESID 104 (I): C 172.720 172.720 176.510 -3.790 RESID 104 (I): CA 65.307 65.307 64.004 1.303 RESID 104 (I): CB 35.733 35.733 37.433 -1.700 RESID 104 (I): H 7.372 7.372 7.452 -0.080 RESID 105 (A): N 112.554 112.554 118.244 -5.690 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.629 -1.529 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.545 -0.641 RESID 106 (G): N 102.538 102.538 106.746 -4.208 RESID 106 (G): C 173.806 173.806 175.462 -1.656 RESID 106 (G): CA 44.927 44.927 45.836 -0.909 RESID 106 (G): H 6.898 6.898 7.340 -0.442 RESID 107 (T): N 113.544 113.544 115.416 -1.872 RESID 107 (T): C 177.016 177.016 175.827 1.189 RESID 107 (T): CA 63.516 63.516 65.196 -1.680 RESID 107 (T): CB 68.163 68.163 68.884 -0.721 RESID 107 (T): H 8.163 8.163 7.835 0.328 RESID 108 (T): N 106.573 106.573 111.852 -5.279 RESID 108 (T): C 173.268 173.268 174.099 -0.831 RESID 108 (T): CA 60.605 60.605 61.598 -0.993 RESID 108 (T): CB 68.841 68.841 69.850 -1.009 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.094 -4.558 RESID 109 (S): C 174.094 174.094 173.492 0.602 RESID 109 (S): CA 53.701 53.701 56.731 -3.030 RESID 109 (S): CB 65.895 65.895 65.070 0.825 RESID 109 (S): H 7.060 7.060 7.800 -0.740 RESID 110 (T): N 113.004 113.004 114.703 -1.699 RESID 110 (T): C 175.876 175.876 175.554 0.322 RESID 110 (T): CA 59.162 59.162 60.621 -1.459 RESID 110 (T): CB 70.769 70.769 70.215 0.554 RESID 110 (T): H 8.787 8.787 8.342 0.445 RESID 111 (L): N 122.967 122.967 123.054 -0.087 RESID 111 (L): C 178.174 178.174 178.184 -0.010 RESID 111 (L): CA 56.860 56.860 57.988 -1.128 RESID 111 (L): CB 39.984 39.984 41.191 -1.207 RESID 111 (L): H 8.741 8.741 8.518 0.223 RESID 112 (Q): N 116.024 116.024 116.627 -0.603 RESID 112 (Q): C 179.694 179.694 178.783 0.911 RESID 112 (Q): CA 59.104 59.104 59.204 -0.100 RESID 112 (Q): CB 26.831 26.831 27.756 -0.926 RESID 112 (Q): H 8.081 8.081 8.710 -0.629 RESID 113 (E): N 121.141 121.141 119.674 1.467 RESID 113 (E): C 177.759 177.759 179.040 -1.281 RESID 113 (E): CA 58.358 58.358 59.307 -0.949 RESID 113 (E): CB 28.283 28.283 29.069 -0.786 RESID 113 (E): H 7.593 7.593 7.664 -0.071 RESID 114 (Q): N 118.198 118.198 119.373 -1.175 RESID 114 (Q): C 178.242 178.242 178.656 -0.414 RESID 114 (Q): CA 59.583 59.583 59.458 0.125 RESID 114 (Q): CB 26.944 26.944 28.953 -2.009 RESID 114 (Q): H 7.933 7.933 8.175 -0.242 RESID 115 (I): N 118.448 118.448 120.036 -1.588 RESID 115 (I): C 179.560 179.560 178.171 1.389 RESID 115 (I): CA 65.155 65.155 64.961 0.194 RESID 115 (I): CB 37.279 37.279 37.738 -0.459 RESID 115 (I): H 8.568 8.568 8.650 -0.082 RESID 116 (G): N 111.302 111.302 108.239 3.063 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.827 -0.056 RESID 116 (G): H 8.091 8.091 8.128 -0.037 RESID 117 (W): N 121.876 121.876 121.095 0.781 RESID 117 (W): C 178.942 178.942 178.201 0.741 RESID 117 (W): CA 61.621 61.621 58.803 2.818 RESID 117 (W): CB 26.857 26.857 29.497 -2.639 RESID 117 (W): H 8.199 8.199 7.832 0.367 RESID 118 (M): N 116.528 116.528 117.841 -1.313 RESID 118 (M): C 177.384 177.384 177.510 -0.126 RESID 118 (M): CA 59.275 59.275 57.789 1.486 RESID 118 (M): CB 33.959 33.959 32.502 1.457 RESID 118 (M): H 8.442 8.442 8.289 0.153 RESID 119 (T): N 105.036 105.036 112.979 -7.943 RESID 119 (T): C 173.698 173.698 174.606 -0.908 RESID 119 (T): CA 60.667 60.667 61.234 -0.567 RESID 119 (T): CB 69.513 69.513 69.177 0.336 RESID 119 (T): H 7.840 7.840 7.844 -0.004 RESID 120 (H): N 123.828 123.828 121.536 2.292 RESID 120 (H): CA 56.865 56.865 56.953 -0.088 RESID 120 (H): CB 28.064 28.064 31.044 -2.980 RESID 120 (H): H 7.160 7.160 7.752 -0.592 RESID 121 (N): N 119.862 119.862 120.497 -0.635 RESID 121 (N): C 172.676 172.676 173.939 -1.263 RESID 121 (N): CA 48.832 48.832 51.207 -2.375 RESID 121 (N): CB 39.097 39.097 38.437 0.660 RESID 121 (N): H 7.310 7.310 7.688 -0.378 RESID 123 (P): C 177.534 177.534 176.316 1.218 RESID 123 (P): CA 63.741 63.741 63.273 0.468 RESID 123 (P): CB 31.775 31.775 32.227 -0.452 RESID 124 (I): N 122.925 122.925 122.222 0.703 RESID 124 (I): C 176.283 176.283 174.734 1.549 RESID 124 (I): CA 58.730 58.730 58.188 0.542 RESID 124 (I): CB 37.233 37.233 38.370 -1.137 RESID 124 (I): H 8.174 8.174 8.568 -0.394 RESID 125 (P): C 176.868 176.868 177.473 -0.605 RESID 125 (P): CA 62.385 62.385 61.966 0.419 RESID 125 (P): CB 27.782 27.782 29.823 -2.041 RESID 126 (V): N 116.272 116.272 118.829 -2.557 RESID 126 (V): C 176.584 176.584 177.156 -0.572 RESID 126 (V): CA 65.369 65.369 65.906 -0.537 RESID 126 (V): CB 29.835 29.835 30.782 -0.947 RESID 126 (V): H 8.968 8.968 8.103 0.865 RESID 127 (G): N 106.453 106.453 108.215 -1.762 RESID 127 (G): C 174.703 174.703 175.650 -0.947 RESID 127 (G): CA 46.759 46.759 47.300 -0.541 RESID 127 (G): H 7.649 7.649 8.478 -0.829 RESID 128 (E): N 121.659 121.659 121.878 -0.219 RESID 128 (E): C 179.564 179.564 178.790 0.774 RESID 128 (E): CA 57.803 57.803 59.184 -1.381 RESID 128 (E): CB 28.427 28.427 29.411 -0.984 RESID 128 (E): H 7.491 7.491 7.468 0.023 RESID 129 (I): N 121.519 121.519 119.930 1.589 RESID 129 (I): C 176.160 176.160 177.527 -1.367 RESID 129 (I): CA 64.796 64.796 63.287 1.509 RESID 129 (I): CB 37.048 37.048 36.448 0.600 RESID 129 (I): H 7.994 7.994 8.046 -0.052 RESID 130 (Y): N 117.160 117.160 120.085 -2.925 RESID 130 (Y): C 178.253 178.253 177.345 0.908 RESID 130 (Y): CA 55.169 55.169 60.259 -5.090 RESID 130 (Y): CB 35.832 35.832 37.782 -1.950 RESID 130 (Y): H 7.161 7.161 7.699 -0.538 RESID 131 (K): N 116.788 116.788 119.326 -2.538 RESID 131 (K): C 177.725 177.725 178.831 -1.106 RESID 131 (K): CA 59.987 59.987 59.824 0.163 RESID 131 (K): CB 31.065 31.065 32.141 -1.075 RESID 131 (K): H 7.892 7.892 7.833 0.059 RESID 132 (R): N 118.026 118.026 118.881 -0.855 RESID 132 (R): C 179.174 179.174 179.031 0.143 RESID 132 (R): CA 59.443 59.443 59.459 -0.016 RESID 132 (R): CB 28.352 28.352 29.939 -1.587 RESID 132 (R): H 7.443 7.443 7.843 -0.400 RESID 133 (W): N 122.221 122.221 119.257 2.964 RESID 133 (W): C 178.412 178.412 178.833 -0.421 RESID 133 (W): CA 57.964 57.964 58.865 -0.901 RESID 133 (W): CB 28.473 28.473 28.405 0.068 RESID 133 (W): H 7.838 7.838 7.561 0.277 RESID 134 (I): N 119.651 119.651 120.017 -0.366 RESID 134 (I): C 178.206 178.206 178.277 -0.071 RESID 134 (I): CA 64.967 64.967 65.799 -0.832 RESID 134 (I): CB 36.899 36.899 37.472 -0.573 RESID 134 (I): H 8.356 8.356 7.916 0.440 RESID 135 (I): N 121.563 121.563 120.216 1.347 RESID 135 (I): C 178.458 178.458 178.071 0.387 RESID 135 (I): CA 65.746 65.746 65.537 0.209 RESID 135 (I): CB 36.587 36.587 37.658 -1.071 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.275 2.635 RESID 136 (L): C 180.667 180.667 179.266 1.401 RESID 136 (L): CA 58.362 58.362 58.785 -0.423 RESID 136 (L): CB 40.278 40.278 41.143 -0.865 RESID 136 (L): H 8.195 8.195 8.266 -0.071 RESID 137 (G): N 108.300 108.300 107.318 0.982 RESID 137 (G): C 175.559 175.559 176.278 -0.719 RESID 137 (G): CA 47.114 47.114 47.099 0.015 RESID 137 (G): H 8.104 8.104 8.084 0.020 RESID 138 (L): N 123.101 123.101 123.363 -0.262 RESID 138 (L): C 178.850 178.850 178.457 0.393 RESID 138 (L): CA 57.568 57.568 57.024 0.544 RESID 138 (L): CB 40.986 40.986 40.940 0.046 RESID 138 (L): H 9.333 9.333 8.271 1.062 RESID 139 (N): N 117.852 117.852 117.965 -0.113 RESID 139 (N): C 177.742 177.742 177.651 0.091 RESID 139 (N): CA 56.533 56.533 56.483 0.050 RESID 139 (N): CB 38.540 38.540 38.211 0.329 RESID 139 (N): H 8.600 8.600 8.328 0.272 RESID 140 (K): N 119.693 119.693 120.569 -0.876 RESID 140 (K): C 178.941 178.941 179.114 -0.173 RESID 140 (K): CA 59.532 59.532 59.400 0.133 RESID 140 (K): CB 31.590 31.590 32.383 -0.793 RESID 140 (K): H 7.498 7.498 7.548 -0.050 RESID 141 (I): N 120.496 120.496 119.704 0.792 RESID 141 (I): C 178.242 178.242 177.821 0.421 RESID 141 (I): CA 64.715 64.715 65.281 -0.566 RESID 141 (I): CB 37.361 37.361 38.069 -0.709 RESID 141 (I): H 7.830 7.830 7.887 -0.057 RESID 142 (V): N 118.907 118.907 119.204 -0.297 RESID 142 (V): C 178.837 178.837 177.694 1.143 RESID 142 (V): CA 65.073 65.073 65.792 -0.719 RESID 142 (V): CB 30.815 30.815 31.166 -0.351 RESID 142 (V): H 8.405 8.405 8.354 0.051 RESID 143 (R): N 118.053 118.053 118.920 -0.867 RESID 143 (R): C 177.905 177.905 177.815 0.090 RESID 143 (R): CA 57.985 57.985 58.482 -0.497 RESID 143 (R): CB 29.022 29.022 29.709 -0.687 RESID 143 (R): H 7.497 7.497 8.059 -0.562 RESID 144 (M): N 117.938 117.938 117.364 0.574 RESID 144 (M): C 177.038 177.038 177.772 -0.734 RESID 144 (M): CA 57.002 57.002 56.973 0.029 RESID 144 (M): CB 31.937 31.937 32.190 -0.253 RESID 144 (M): H 7.794 7.794 7.679 0.115 RESID 145 (Y): N 117.996 117.996 119.547 -1.551 RESID 145 (Y): C 175.823 175.823 176.006 -0.183 RESID 145 (Y): CA 58.392 58.392 60.511 -2.119 RESID 145 (Y): CB 38.055 38.055 38.759 -0.704 RESID 145 (Y): H 7.957 7.957 7.959 -0.002 RESID 146 (S): N 117.703 117.703 114.936 2.767 RESID 146 (S): CA 55.843 55.843 58.132 -2.289 RESID 146 (S): CB 62.819 62.819 63.360 -0.541 RESID 146 (S): H 7.816 7.816 8.025 -0.209 RESID 147 (P): C 177.307 177.307 175.542 1.765 RESID 147 (P): CA 62.982 62.982 62.675 0.306 RESID 147 (P): CB 31.105 31.105 29.983 1.122 RESID 148 (T): N 114.189 114.189 119.014 -4.825 RESID 148 (T): C 174.384 174.384 174.005 0.379 RESID 148 (T): CA 61.754 61.754 61.836 -0.082 RESID 148 (T): CB 69.126 69.126 70.490 -1.364 RESID 148 (T): H 8.243 8.243 7.780 0.463 RESID 149 (S): N 118.039 118.039 120.521 -2.482 RESID 149 (S): C 176.049 176.049 175.798 0.251 RESID 149 (S): CA 57.084 57.084 57.034 0.050 RESID 149 (S): CB 63.773 63.773 64.007 -0.234 RESID 149 (S): H 8.209 8.209 8.462 -0.253 RESID 150 (I): N 123.218 123.218 117.060 6.158 RESID 150 (I): C 175.838 175.838 177.003 -1.165 RESID 150 (I): CA 61.409 61.409 64.163 -2.754 RESID 150 (I): CB 37.304 37.304 36.702 0.603 RESID 150 (I): H 8.462 8.462 8.443 0.019 RESID 151 (L): N 120.025 120.025 121.576 -1.551 RESID 151 (L): C 177.716 177.716 178.054 -0.338 RESID 151 (L): CA 56.064 56.064 57.319 -1.256 RESID 151 (L): CB 40.557 40.557 41.964 -1.407 RESID 151 (L): H 7.571 7.571 8.236 -0.665 RESID 152 (D): N 116.908 116.908 117.221 -0.313 RESID 152 (D): C 175.895 175.895 176.028 -0.133 RESID 152 (D): CA 53.746 53.746 53.535 0.211 RESID 152 (D): CB 41.286 41.286 40.960 0.326 RESID 152 (D): H 7.630 7.630 8.128 -0.498 RESID 153 (I): N 122.319 122.319 123.356 -1.037 RESID 153 (I): C 173.853 173.853 174.849 -0.996 RESID 153 (I): CA 59.638 59.638 61.105 -1.467 RESID 153 (I): CB 34.747 34.747 36.422 -1.675 RESID 153 (I): H 7.403 7.403 7.393 0.010 RESID 154 (R): N 124.387 124.387 126.528 -2.141 RESID 154 (R): C 175.827 175.827 175.136 0.691 RESID 154 (R): CA 53.765 53.765 53.769 -0.004 RESID 154 (R): CB 31.680 31.680 32.612 -0.932 RESID 154 (R): H 8.139 8.139 7.842 0.297 RESID 155 (Q): N 127.249 127.249 125.493 1.756 RESID 155 (Q): C 177.138 177.138 176.268 0.870 RESID 155 (Q): CA 55.402 55.402 56.190 -0.788 RESID 155 (Q): CB 26.369 26.369 29.038 -2.670 RESID 155 (Q): H 7.672 7.672 7.678 -0.006 RESID 156 (G): N 116.938 116.938 113.573 3.365 RESID 156 (G): C 173.487 173.487 174.872 -1.385 RESID 156 (G): CA 44.636 44.636 43.374 1.262 RESID 156 (G): H 9.758 9.758 8.943 0.815 RESID 157 (P): C 177.032 177.032 177.170 -0.138 RESID 157 (P): CA 65.230 65.230 64.671 0.559 RESID 157 (P): CB 29.734 29.734 32.023 -2.289 RESID 158 (K): N 115.461 115.461 115.864 -0.403 RESID 158 (K): C 175.647 175.647 175.717 -0.070 RESID 158 (K): CA 53.583 53.583 55.250 -1.667 RESID 158 (K): CB 31.253 31.253 32.742 -1.489 RESID 158 (K): H 8.450 8.450 8.055 0.395 RESID 159 (E): N 126.095 126.095 122.206 3.889 RESID 159 (E): C 174.613 174.613 174.872 -0.259 RESID 159 (E): CA 53.043 53.043 53.577 -0.534 RESID 159 (E): CB 30.960 30.960 30.301 0.659 RESID 159 (E): H 6.953 6.953 7.555 -0.602 RESID 160 (P): C 177.565 177.565 176.950 0.615 RESID 160 (P): CA 62.981 62.981 63.213 -0.232 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.810 3.477 RESID 161 (F): C 176.802 176.802 177.027 -0.225 RESID 161 (F): CA 62.535 62.535 61.718 0.817 RESID 161 (F): CB 38.448 38.448 39.787 -1.339 RESID 161 (F): H 9.394 9.394 9.119 0.275 RESID 162 (R): N 116.012 116.012 117.369 -1.357 RESID 162 (R): C 177.306 177.306 177.444 -0.138 RESID 162 (R): CA 59.309 59.309 58.658 0.651 RESID 162 (R): CB 28.973 28.973 28.775 0.198 RESID 162 (R): H 8.971 8.971 8.386 0.585 RESID 163 (D): N 119.311 119.311 120.696 -1.385 RESID 163 (D): C 178.200 178.200 177.582 0.618 RESID 163 (D): CA 56.674 56.674 56.791 -0.117 RESID 163 (D): CB 39.404 39.404 40.750 -1.346 RESID 163 (D): H 6.904 6.904 7.748 -0.844 RESID 164 (Y): N 124.751 124.751 121.814 2.937 RESID 164 (Y): C 175.827 175.827 177.617 -1.790 RESID 164 (Y): CA 59.022 59.022 60.876 -1.854 RESID 164 (Y): CB 37.334 37.334 38.214 -0.880 RESID 164 (Y): H 7.530 7.530 7.607 -0.077 RESID 165 (V): N 120.451 120.451 118.970 1.481 RESID 165 (V): C 177.809 177.809 177.872 -0.063 RESID 165 (V): CA 65.890 65.890 66.810 -0.920 RESID 165 (V): CB 30.516 30.516 31.053 -0.537 RESID 165 (V): H 8.199 8.199 8.010 0.189 RESID 166 (D): N 117.911 117.911 119.644 -1.733 RESID 166 (D): C 178.810 178.810 178.759 0.051 RESID 166 (D): CA 57.211 57.211 57.416 -0.205 RESID 166 (D): CB 40.419 40.419 40.112 0.307 RESID 166 (D): H 7.436 7.436 7.787 -0.351 RESID 167 (R): N 119.417 119.417 120.285 -0.868 RESID 167 (R): C 178.956 178.956 178.330 0.626 RESID 167 (R): CA 59.500 59.500 58.853 0.647 RESID 167 (R): CB 29.748 29.748 29.877 -0.129 RESID 167 (R): H 7.846 7.846 7.963 -0.117 RESID 168 (F): N 124.802 124.802 120.545 4.257 RESID 168 (F): C 177.173 177.173 177.066 0.107 RESID 168 (F): CA 61.738 61.738 62.143 -0.405 RESID 168 (F): CB 38.397 38.397 38.822 -0.425 RESID 168 (F): H 8.937 8.937 8.523 0.414 RESID 169 (Y): N 116.773 116.773 120.126 -3.353 RESID 169 (Y): C 178.933 178.933 177.466 1.467 RESID 169 (Y): CA 62.795 62.795 62.034 0.761 RESID 169 (Y): CB 36.463 36.463 38.494 -2.031 RESID 169 (Y): H 8.588 8.588 8.812 -0.224 RESID 170 (K): N 121.137 121.137 119.531 1.606 RESID 170 (K): C 179.460 179.460 179.003 0.457 RESID 170 (K): CA 59.469 59.469 59.969 -0.500 RESID 170 (K): CB 31.416 31.416 32.299 -0.883 RESID 170 (K): H 8.188 8.188 8.390 -0.202 RESID 171 (T): N 117.164 117.164 116.831 0.333 RESID 171 (T): C 175.757 175.757 176.357 -0.600 RESID 171 (T): CA 65.985 65.985 66.050 -0.065 RESID 171 (T): CB 67.866 67.866 68.814 -0.948 RESID 171 (T): H 7.593 7.593 7.864 -0.271 RESID 172 (L): N 122.652 122.652 121.670 0.982 RESID 172 (L): C 178.272 178.272 178.336 -0.064 RESID 172 (L): CA 57.093 57.093 57.488 -0.395 RESID 172 (L): CB 41.061 41.061 41.654 -0.593 RESID 172 (L): H 7.822 7.822 7.943 -0.121 RESID 173 (R): N 116.836 116.836 119.041 -2.205 RESID 173 (R): C 177.861 177.861 177.900 -0.039 RESID 173 (R): CA 57.454 57.454 57.909 -0.455 RESID 173 (R): CB 28.836 28.836 29.461 -0.625 RESID 173 (R): H 7.868 7.868 7.914 -0.046 RESID 174 (A): N 122.072 122.072 120.254 1.818 RESID 174 (A): C 178.754 178.754 177.306 1.448 RESID 174 (A): CA 53.140 53.140 52.208 0.932 RESID 174 (A): CB 17.696 17.696 18.936 -1.240 RESID 174 (A): H 7.502 7.502 7.351 0.151 RESID 175 (E): N 118.608 118.608 119.566 -0.958 RESID 175 (E): CA 56.862 56.862 55.485 1.377 RESID 175 (E): CB 29.061 29.061 30.547 -1.486 RESID 175 (E): H 7.891 7.891 7.334 0.557 RESID 176 (Q): C 176.010 176.010 174.576 1.434 RESID 176 (Q): CA 55.871 55.871 55.438 0.433 RESID 176 (Q): CB 27.612 27.612 27.743 -0.131 RESID 177 (A): N 123.211 123.211 126.023 -2.812 RESID 177 (A): C 177.935 177.935 175.871 2.064 RESID 177 (A): CA 52.492 52.492 51.082 1.410 RESID 177 (A): CB 18.267 18.267 21.028 -2.761 RESID 177 (A): H 7.910 7.910 7.918 -0.008 RESID 178 (S): N 114.405 114.405 114.847 -0.442 RESID 178 (S): C 174.829 174.829 176.348 -1.519 RESID 178 (S): CA 57.818 57.818 57.472 0.346 RESID 178 (S): CB 63.324 63.324 64.318 -0.994 RESID 178 (S): H 8.050 8.050 8.280 -0.230 RESID 179 (Q): N 121.601 121.601 122.941 -1.340 RESID 179 (Q): CA 56.477 56.477 58.650 -2.173 RESID 179 (Q): CB 28.612 28.612 28.535 0.077 RESID 179 (Q): H 8.387 8.387 8.841 -0.454 RESID 182 (K): C 177.038 177.038 178.881 -1.843 RESID 183 (N): N 119.440 119.440 119.028 0.412 RESID 183 (N): C 175.535 175.535 177.405 -1.870 RESID 183 (N): CA 53.510 53.510 56.715 -3.205 RESID 183 (N): CB 38.063 38.063 38.251 -0.188 RESID 183 (N): H 8.361 8.361 8.372 -0.011 RESID 184 (A): N 123.874 123.874 122.582 1.292 RESID 184 (A): C 178.395 178.395 179.265 -0.870 RESID 184 (A): CA 53.252 53.252 54.858 -1.606 RESID 184 (A): CB 18.013 18.013 18.327 -0.314 RESID 184 (A): H 8.113 8.113 7.681 0.432 RESID 185 (A): N 122.374 122.374 121.317 1.057 RESID 185 (A): C 179.011 179.011 179.417 -0.406 RESID 185 (A): CA 52.991 52.991 55.405 -2.414 RESID 185 (A): CB 17.509 17.509 18.432 -0.923 RESID 185 (A): H 8.228 8.228 7.918 0.310 RESID 186 (T): N 114.868 114.868 113.438 1.430 RESID 186 (T): C 175.524 175.524 176.345 -0.821 RESID 186 (T): CA 64.805 64.805 67.046 -2.241 RESID 186 (T): CB 68.599 68.599 69.033 -0.434 RESID 186 (T): H 8.065 8.065 8.012 0.053 RESID 187 (E): N 120.429 120.429 118.252 2.177 RESID 187 (E): C 177.966 177.966 177.580 0.386 RESID 187 (E): CA 59.121 59.121 58.709 0.412 RESID 187 (E): CB 28.388 28.388 29.900 -1.512 RESID 187 (E): H 8.501 8.501 8.238 0.263 RESID 188 (T): N 113.138 113.138 113.053 0.085 RESID 188 (T): C 176.432 176.432 175.628 0.804 RESID 188 (T): CA 64.518 64.518 63.427 1.091 RESID 188 (T): CB 68.412 68.412 70.352 -1.940 RESID 188 (T): H 7.655 7.655 8.072 -0.417 RESID 189 (L): N 123.675 123.675 124.603 -0.928 RESID 189 (L): C 177.464 177.464 179.021 -1.557 RESID 189 (L): CA 57.020 57.020 58.150 -1.130 RESID 189 (L): CB 41.061 41.061 41.171 -0.110 RESID 189 (L): H 7.774 7.774 8.009 -0.235 RESID 190 (L): N 119.986 119.986 120.836 -0.850 RESID 190 (L): C 180.380 180.380 178.010 2.370 RESID 190 (L): CA 57.020 57.020 57.765 -0.745 RESID 190 (L): CB 40.622 40.622 41.186 -0.564 RESID 190 (L): H 7.555 7.555 7.712 -0.157 RESID 191 (V): N 117.204 117.204 115.524 1.680 RESID 191 (V): C 177.419 177.419 178.709 -1.290 RESID 191 (V): CA 65.633 65.633 65.950 -0.317 RESID 191 (V): CB 30.956 30.956 31.728 -0.772 RESID 191 (V): H 7.362 7.362 7.439 -0.077 RESID 192 (Q): N 117.410 117.410 119.631 -2.221 RESID 192 (Q): C 177.688 177.688 177.130 0.558 RESID 192 (Q): CA 58.390 58.390 59.034 -0.644 RESID 192 (Q): CB 27.993 27.993 28.933 -0.940 RESID 192 (Q): H 7.833 7.833 8.429 -0.596 RESID 193 (N): N 115.828 115.828 115.096 0.732 RESID 193 (N): C 174.885 174.885 173.949 0.936 RESID 193 (N): CA 52.412 52.412 52.950 -0.539 RESID 193 (N): CB 37.762 37.762 39.300 -1.538 RESID 193 (N): H 7.754 7.754 8.364 -0.610 RESID 194 (A): N 124.973 124.973 122.718 2.255 RESID 194 (A): C 175.707 175.707 176.117 -0.410 RESID 194 (A): CA 51.299 51.299 51.980 -0.680 RESID 194 (A): CB 17.899 17.899 19.639 -1.740 RESID 194 (A): H 7.223 7.223 7.518 -0.295 RESID 195 (N): N 119.681 119.681 117.738 1.943 RESID 195 (N): C 172.979 172.979 175.289 -2.310 RESID 195 (N): CA 50.977 50.977 51.705 -0.728 RESID 195 (N): CB 34.826 34.826 37.243 -2.417 RESID 195 (N): H 8.998 8.998 8.249 0.749 RESID 196 (P): C 178.957 178.957 178.125 0.832 RESID 196 (P): CA 66.313 66.313 66.252 0.061 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.972 115.972 116.899 -0.927 RESID 197 (D): C 179.114 179.114 178.619 0.495 RESID 197 (D): CA 56.882 56.882 56.569 0.313 RESID 197 (D): CB 40.323 40.323 40.363 -0.040 RESID 197 (D): H 7.626 7.626 8.612 -0.986 RESID 198 (C): N 116.920 116.920 119.853 -2.933 RESID 198 (C): C 176.548 176.548 176.082 0.466 RESID 198 (C): CA 63.112 63.112 61.718 1.394 RESID 198 (C): CB 27.065 27.065 28.297 -1.232 RESID 198 (C): H 8.484 8.484 9.135 -0.651 RESID 199 (K): N 122.047 122.047 120.839 1.208 RESID 199 (K): C 178.115 178.115 178.446 -0.331 RESID 199 (K): CA 60.964 60.964 60.056 0.908 RESID 199 (K): CB 31.374 31.374 32.309 -0.935 RESID 199 (K): H 9.403 9.403 8.541 0.862 RESID 200 (T): N 113.368 113.368 112.693 0.675 RESID 200 (T): C 176.421 176.421 176.547 -0.126 RESID 200 (T): CA 66.219 66.219 65.766 0.453 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.969 -0.002 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.056 -0.339 RESID 202 (L): N 119.172 119.172 120.366 -1.194 RESID 202 (L): C 180.658 180.658 178.941 1.717 RESID 202 (L): CA 57.088 57.088 57.711 -0.623 RESID 202 (L): CB 40.987 40.987 41.426 -0.439 RESID 202 (L): H 8.393 8.393 8.472 -0.079 RESID 203 (K): N 119.364 119.364 118.583 0.781 RESID 203 (K): C 178.347 178.347 177.097 1.250 RESID 203 (K): CA 58.297 58.297 57.949 0.348 RESID 203 (K): CB 30.704 30.704 32.541 -1.837 RESID 203 (K): H 8.407 8.407 8.467 -0.061 RESID 204 (A): N 120.509 120.509 121.306 -0.797 RESID 204 (A): C 178.811 178.811 177.565 1.246 RESID 204 (A): CA 52.929 52.929 51.723 1.206 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.395 -0.319 RESID 205 (L): N 118.566 118.566 120.842 -2.276 RESID 205 (L): C 178.468 178.468 177.614 0.854 RESID 205 (L): CA 55.890 55.890 54.761 1.129 RESID 205 (L): CB 41.396 41.396 43.102 -1.706 RESID 205 (L): H 7.325 7.325 7.184 0.141 RESID 206 (G): N 104.977 104.977 107.964 -2.987 RESID 206 (G): C 171.732 171.732 174.780 -3.048 RESID 206 (G): CA 43.912 43.912 44.428 -0.516 RESID 206 (G): H 7.392 7.392 8.370 -0.978 RESID 207 (P): C 178.103 178.103 177.605 0.498 RESID 207 (P): CA 63.017 63.017 63.920 -0.903 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 107.002 2.988 RESID 208 (G): C 174.548 174.548 173.573 0.975 RESID 208 (G): CA 44.911 44.911 44.446 0.465 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 125.594 -1.923 RESID 209 (A): C 177.737 177.737 177.029 0.708 RESID 209 (A): CA 52.003 52.003 52.388 -0.385 RESID 209 (A): CB 18.649 18.649 19.132 -0.483 RESID 209 (A): H 7.060 7.060 7.881 -0.821 RESID 210 (T): N 113.573 113.573 114.774 -1.201 RESID 210 (T): C 175.876 175.876 175.963 -0.087 RESID 210 (T): CA 59.969 59.969 60.751 -0.782 RESID 210 (T): CB 70.921 70.921 70.721 0.201 RESID 210 (T): H 8.509 8.509 7.951 0.558 RESID 211 (L): N 122.818 122.818 123.338 -0.520 RESID 211 (L): C 179.156 179.156 178.431 0.725 RESID 211 (L): CA 57.717 57.717 58.407 -0.690 RESID 211 (L): CB 40.094 40.094 41.914 -1.820 RESID 211 (L): H 8.808 8.808 8.790 0.018 RESID 212 (E): N 117.954 117.954 118.736 -0.782 RESID 212 (E): C 179.562 179.562 179.005 0.557 RESID 212 (E): CA 59.912 59.912 59.757 0.155 RESID 212 (E): CB 28.175 28.175 29.134 -0.959 RESID 212 (E): H 8.486 8.486 8.828 -0.342 RESID 213 (E): N 120.923 120.923 119.486 1.437 RESID 213 (E): C 180.145 180.145 179.209 0.936 RESID 213 (E): CA 59.008 59.008 59.298 -0.290 RESID 213 (E): CB 28.702 28.702 29.521 -0.819 RESID 213 (E): H 7.686 7.686 7.614 0.072 RESID 214 (M): N 120.367 120.367 119.082 1.285 RESID 214 (M): C 177.479 177.479 178.377 -0.898 RESID 214 (M): CA 59.799 59.799 59.782 0.016 RESID 214 (M): CB 32.189 32.189 32.671 -0.482 RESID 214 (M): H 8.438 8.438 8.436 0.002 RESID 215 (M): N 117.265 117.265 119.258 -1.993 RESID 215 (M): C 179.727 179.727 178.145 1.582 RESID 215 (M): CA 58.940 58.940 58.676 0.264 RESID 215 (M): CB 31.807 31.807 32.031 -0.224 RESID 215 (M): H 8.680 8.680 8.425 0.255 RESID 216 (T): N 117.065 117.065 115.668 1.397 RESID 216 (T): C 176.723 176.723 176.996 -0.273 RESID 216 (T): CA 66.075 66.075 66.611 -0.536 RESID 216 (T): CB 68.120 68.120 68.542 -0.422 RESID 216 (T): H 8.238 8.238 8.028 0.210 RESID 217 (A): N 123.284 123.284 124.517 -1.233 RESID 217 (A): C 179.598 179.598 178.489 1.109 RESID 217 (A): CA 54.428 54.428 54.512 -0.084 RESID 217 (A): CB 18.026 18.026 18.476 -0.450 RESID 217 (A): H 7.900 7.900 8.108 -0.208 RESID 218 (C): N 111.318 111.318 115.164 -3.846 RESID 218 (C): C 175.569 175.569 174.440 1.129 RESID 218 (C): CA 59.945 59.945 58.491 1.454 RESID 218 (C): CB 27.627 27.627 27.961 -0.334 RESID 218 (C): H 7.318 7.318 7.764 -0.446 RESID 219 (Q): N 122.549 122.549 122.742 -0.193 RESID 219 (Q): C 176.515 176.515 176.267 0.248 RESID 219 (Q): CA 57.863 57.863 56.943 0.920 RESID 219 (Q): CB 27.685 27.685 28.661 -0.976 RESID 219 (Q): H 7.437 7.437 7.454 -0.017 RESID 220 (G): N 110.115 110.115 113.826 -3.711 RESID 220 (G): C 174.546 174.546 173.937 0.609 RESID 220 (G): CA 44.931 44.931 45.529 -0.598 RESID 220 (G): H 8.555 8.555 8.617 -0.062 N HA C CA CB H RESID 3 (V): -0.252 ----- -0.394 -1.879 -2.226 -0.175 RESID 4 (Q): 0.894 ----- 1.428 0.354 -0.351 -0.162 RESID 5 (N): 3.577 ----- 0.022 -2.693 -0.969 -0.036 RESID 6 (L): -3.866 ----- 1.027 -0.253 -1.543 -0.458 RESID 7 (Q): -1.596 ----- 0.059 0.335 -1.023 -0.485 RESID 8 (G): 1.004 ----- 0.146 -0.026 ----- 0.424 RESID 9 (Q): 1.168 ----- -0.503 -0.932 -0.435 -0.258 RESID 10 (M): -1.456 ----- -0.626 -0.145 -0.738 -0.190 RESID 11 (V): 3.505 ----- -0.058 0.979 -0.146 0.039 RESID 12 (H): 2.784 ----- ----- 2.715 1.399 0.645 RESID 13 (Q): 2.162 ----- -0.929 -0.559 1.187 -0.308 RESID 14 (A): -1.775 ----- 0.510 -0.533 -1.641 -0.260 RESID 15 (I): 0.599 ----- -0.893 -0.088 -1.281 -0.294 RESID 16 (S): -1.067 ----- 0.255 -1.098 0.172 -0.166 RESID 17 (P): ----- ----- 0.623 -0.449 -0.789 ----- RESID 18 (R): -0.455 ----- 0.590 -0.036 -0.022 -0.782 RESID 19 (T): 1.549 ----- -0.665 -1.121 -0.660 0.296 RESID 20 (L): -1.808 ----- 0.243 -0.487 -1.387 -0.549 RESID 21 (N): -1.277 ----- -0.139 -0.330 -0.545 0.174 RESID 22 (A): -0.898 ----- ----- -0.776 -0.724 -0.251 RESID 23 (W): ----- ----- -2.080 -1.835 -0.652 ----- RESID 24 (V): -1.485 ----- 0.775 1.388 -0.609 0.051 RESID 25 (K): -2.638 ----- 0.020 -0.933 -1.562 0.131 RESID 26 (V): ----- ----- -0.571 -1.110 ----- ----- RESID 27 (V): 1.387 ----- 0.936 -0.822 -0.863 -0.164 RESID 28 (E): 1.457 ----- -0.725 -0.471 -0.434 0.629 RESID 29 (E): -2.316 ----- -0.125 0.052 -0.211 -0.027 RESID 30 (K): -4.089 ----- 0.744 1.086 1.172 0.037 RESID 31 (A): 0.363 ----- -2.590 -1.739 -1.818 0.531 RESID 32 (F): -2.900 ----- 0.170 1.691 -1.300 -0.756 RESID 33 (S): -2.364 ----- -1.425 0.362 -1.692 -0.374 RESID 34 (P): ----- ----- 0.590 0.595 -0.842 ----- RESID 35 (E): -1.444 ----- -1.322 -0.425 -0.047 0.660 RESID 36 (V): -2.667 ----- -0.930 -1.449 -0.968 0.221 RESID 37 (I): -0.862 ----- 0.412 0.176 -1.521 -0.083 RESID 38 (P): ----- ----- 1.148 -0.965 -1.944 ----- RESID 39 (M): -0.180 ----- -1.010 0.342 -0.522 -0.505 RESID 40 (F): -0.002 ----- 1.666 -0.191 -1.187 -0.210 RESID 41 (S): -0.729 ----- -0.454 0.694 ----- 0.235 RESID 42 (A): -1.616 ----- 0.237 -0.176 -1.396 0.205 RESID 44 (S): -0.828 ----- 1.342 -0.796 -0.150 -0.253 RESID 45 (E): 3.595 ----- 1.177 -0.112 -1.603 0.032 RESID 46 (G): 4.054 ----- 0.269 0.433 ----- 0.756 RESID 47 (A): -4.295 ----- 1.211 0.714 -0.048 -0.028 RESID 48 (T): -6.348 ----- 0.111 -0.137 0.258 0.666 RESID 49 (P): ----- ----- -1.552 0.505 -1.832 ----- RESID 50 (Q): -0.898 ----- 1.109 0.687 0.041 0.155 RESID 51 (D): 0.281 ----- -0.832 -0.047 0.200 0.289 RESID 52 (L): 0.619 ----- 0.151 -0.399 -2.251 -0.257 RESID 53 (N): 0.746 ----- 0.731 -0.581 -2.188 0.201 RESID 54 (T): 2.094 ----- 0.539 -0.106 -1.024 0.300 RESID 55 (M): 1.052 ----- 0.609 1.932 0.341 0.016 RESID 56 (L): 1.198 ----- -0.622 0.234 -1.206 0.487 RESID 57 (N): -1.297 ----- -0.749 -1.189 -0.841 -0.231 RESID 58 (T): -3.708 ----- -0.816 -2.110 -0.298 -0.293 RESID 59 (V): 4.849 ----- -0.542 2.093 -0.439 -0.294 RESID 60 (G): 2.286 ----- -0.742 -2.390 ----- 0.711 RESID 61 (G): 1.041 ----- -1.410 -0.909 ----- -0.052 RESID 62 (H): -3.821 ----- ----- -0.273 0.428 0.628 RESID 63 (Q): -4.121 ----- 1.622 0.782 -1.140 0.335 RESID 64 (A): -1.495 ----- 1.573 -0.184 -1.144 0.183 RESID 65 (A): 1.570 ----- 0.246 -0.466 -0.975 -0.078 RESID 66 (M): -3.058 ----- 1.368 -2.802 -2.901 -0.185 RESID 67 (Q): 0.981 ----- -0.087 -0.749 -1.792 0.019 RESID 68 (M): 1.444 ----- 0.599 0.915 -0.276 -0.180 RESID 69 (L): 3.213 ----- -0.487 0.499 -0.448 -0.201 RESID 70 (K): -0.896 ----- 0.187 -0.991 -1.520 -0.092 RESID 71 (E): 1.086 ----- 0.124 -0.294 -1.161 0.198 RESID 72 (T): 0.893 ----- -0.376 -0.075 -0.313 0.044 RESID 73 (I): 0.714 ----- -0.685 0.292 -0.863 -0.290 RESID 74 (N): -0.773 ----- 1.015 -0.786 -1.306 -0.340 RESID 75 (E): 1.950 ----- 0.628 -0.330 -0.933 0.044 RESID 76 (E): 1.563 ----- 0.876 -0.756 -2.351 -0.039 RESID 77 (A): 3.028 ----- -0.681 -0.427 -1.340 0.311 RESID 78 (A): -0.850 ----- 2.120 -0.840 -1.438 -0.253 RESID 79 (E): 1.757 ----- 0.134 -0.737 -1.705 0.103 RESID 80 (W): -0.359 ----- 1.506 0.800 -0.794 -0.273 RESID 81 (D): 1.125 ----- 0.149 0.258 -1.480 0.040 RESID 82 (R): 2.500 ----- -0.305 0.167 -0.669 0.368 RESID 83 (L): -0.252 ----- -0.509 -1.748 -0.929 -0.222 RESID 84 (H): 1.859 ----- ----- -0.010 -2.213 -0.265 RESID 85 (P): ----- ----- 0.473 0.197 -1.324 ----- RESID 86 (V): -2.204 ----- 0.766 -1.498 -0.326 -0.154 RESID 87 (H): -0.376 ----- ----- 0.311 -1.449 0.225 RESID 88 (A): -0.742 ----- -0.395 -0.708 -1.094 -0.083 RESID 89 (G): -0.039 ----- -1.759 -0.098 ----- -0.324 RESID 90 (P): ----- ----- 0.595 0.076 -1.183 ----- RESID 91 (I): 0.084 ----- -0.347 -0.055 -0.189 0.040 RESID 92 (A): 0.157 ----- -1.900 -0.865 -1.447 -0.103 RESID 93 (P): ----- ----- 0.983 -0.881 -1.247 ----- RESID 94 (G): 8.564 ----- 0.353 -0.044 ----- 0.472 RESID 95 (Q): 1.523 ----- 0.063 -0.171 -2.515 -0.109 RESID 96 (M): 1.129 ----- 0.669 0.325 -1.414 0.015 RESID 97 (R): -2.041 ----- -0.659 -1.535 -1.655 0.193 RESID 98 (E): -0.599 ----- -1.092 -1.432 -0.946 -0.203 RESID 99 (P): ----- ----- 1.232 0.243 ----- ----- RESID 100 (R): 0.664 ----- 0.285 -2.099 -3.007 1.043 RESID 101 (G): 8.462 ----- 0.024 0.502 ----- 2.295 RESID 102 (S): -0.503 ----- 1.024 -0.837 -0.932 0.773 RESID 103 (D): -0.419 ----- 1.684 -0.663 0.239 -0.034 RESID 104 (I): 7.070 ----- -3.790 1.303 -1.700 -0.080 RESID 105 (A): -5.690 ----- -0.321 -1.529 -1.546 -0.641 RESID 106 (G): -4.208 ----- -1.656 -0.909 ----- -0.442 RESID 107 (T): -1.872 ----- 1.189 -1.680 -0.721 0.328 RESID 108 (T): -5.279 ----- -0.831 -0.993 -1.009 -0.549 RESID 109 (S): -4.558 ----- 0.602 -3.030 0.825 -0.740 RESID 110 (T): -1.699 ----- 0.322 -1.459 0.554 0.445 RESID 111 (L): -0.087 ----- -0.010 -1.128 -1.207 0.223 RESID 112 (Q): -0.603 ----- 0.911 -0.100 -0.926 -0.629 RESID 113 (E): 1.467 ----- -1.281 -0.949 -0.786 -0.071 RESID 114 (Q): -1.175 ----- -0.414 0.125 -2.009 -0.242 RESID 115 (I): -1.588 ----- 1.389 0.194 -0.459 -0.082 RESID 116 (G): 3.063 ----- 0.454 -0.056 ----- -0.037 RESID 117 (W): 0.781 ----- 0.741 2.818 -2.639 0.367 RESID 118 (M): -1.313 ----- -0.126 1.486 1.457 0.153 RESID 119 (T): -7.943 ----- -0.908 -0.567 0.336 -0.004 RESID 120 (H): 2.292 ----- ----- -0.088 -2.980 -0.592 RESID 121 (N): -0.635 ----- -1.263 -2.375 0.660 -0.378 RESID 123 (P): ----- ----- 1.218 0.468 -0.452 ----- RESID 124 (I): 0.703 ----- 1.549 0.542 -1.137 -0.394 RESID 125 (P): ----- ----- -0.605 0.419 -2.041 ----- RESID 126 (V): -2.557 ----- -0.572 -0.537 -0.947 0.865 RESID 127 (G): -1.762 ----- -0.947 -0.541 ----- -0.829 RESID 128 (E): -0.219 ----- 0.774 -1.381 -0.984 0.023 RESID 129 (I): 1.589 ----- -1.367 1.509 0.600 -0.052 RESID 130 (Y): -2.925 ----- 0.908 -5.090 -1.950 -0.538 RESID 131 (K): -2.538 ----- -1.106 0.163 -1.075 0.059 RESID 132 (R): -0.855 ----- 0.143 -0.016 -1.587 -0.400 RESID 133 (W): 2.964 ----- -0.421 -0.901 0.068 0.277 RESID 134 (I): -0.366 ----- -0.071 -0.832 -0.573 0.440 RESID 135 (I): 1.347 ----- 0.387 0.209 -1.071 0.616 RESID 136 (L): 2.635 ----- 1.401 -0.423 -0.865 -0.071 RESID 137 (G): 0.982 ----- -0.719 0.015 ----- 0.020 RESID 138 (L): -0.262 ----- 0.393 0.544 0.046 1.062 RESID 139 (N): -0.113 ----- 0.091 0.050 0.329 0.272 RESID 140 (K): -0.876 ----- -0.173 0.133 -0.793 -0.050 RESID 141 (I): 0.792 ----- 0.421 -0.566 -0.709 -0.057 RESID 142 (V): -0.297 ----- 1.143 -0.719 -0.351 0.051 RESID 143 (R): -0.867 ----- 0.090 -0.497 -0.687 -0.562 RESID 144 (M): 0.574 ----- -0.734 0.029 -0.253 0.115 RESID 145 (Y): -1.551 ----- -0.183 -2.119 -0.704 -0.002 RESID 146 (S): 2.767 ----- ----- -2.289 -0.541 -0.209 RESID 147 (P): ----- ----- 1.765 0.306 1.122 ----- RESID 148 (T): -4.825 ----- 0.379 -0.082 -1.364 0.463 RESID 149 (S): -2.482 ----- 0.251 0.050 -0.234 -0.253 RESID 150 (I): 6.158 ----- -1.165 -2.754 0.603 0.019 RESID 151 (L): -1.551 ----- -0.338 -1.256 -1.407 -0.665 RESID 152 (D): -0.313 ----- -0.133 0.211 0.326 -0.498 RESID 153 (I): -1.037 ----- -0.996 -1.467 -1.675 0.010 RESID 154 (R): -2.141 ----- 0.691 -0.004 -0.932 0.297 RESID 155 (Q): 1.756 ----- 0.870 -0.788 -2.670 -0.006 RESID 156 (G): 3.365 ----- -1.385 1.262 ----- 0.815 RESID 157 (P): ----- ----- -0.138 0.559 -2.289 ----- RESID 158 (K): -0.403 ----- -0.070 -1.667 -1.489 0.395 RESID 159 (E): 3.889 ----- -0.259 -0.534 0.659 -0.602 RESID 160 (P): ----- ----- 0.615 -0.232 -0.573 ----- RESID 161 (F): 3.477 ----- -0.225 0.817 -1.339 0.275 RESID 162 (R): -1.357 ----- -0.138 0.651 0.198 0.585 RESID 163 (D): -1.385 ----- 0.618 -0.117 -1.346 -0.844 RESID 164 (Y): 2.937 ----- -1.790 -1.854 -0.880 -0.077 RESID 165 (V): 1.481 ----- -0.063 -0.920 -0.537 0.189 RESID 166 (D): -1.733 ----- 0.051 -0.205 0.307 -0.351 RESID 167 (R): -0.868 ----- 0.626 0.647 -0.129 -0.117 RESID 168 (F): 4.257 ----- 0.107 -0.405 -0.425 0.414 RESID 169 (Y): -3.353 ----- 1.467 0.761 -2.031 -0.224 RESID 170 (K): 1.606 ----- 0.457 -0.500 -0.883 -0.202 RESID 171 (T): 0.333 ----- -0.600 -0.065 -0.948 -0.271 RESID 172 (L): 0.982 ----- -0.064 -0.395 -0.593 -0.121 RESID 173 (R): -2.205 ----- -0.039 -0.455 -0.625 -0.046 RESID 174 (A): 1.818 ----- 1.448 0.932 -1.240 0.151 RESID 175 (E): -0.958 ----- ----- 1.377 -1.486 0.557 RESID 176 (Q): ----- ----- 1.434 0.433 -0.131 ----- RESID 177 (A): -2.812 ----- 2.064 1.410 -2.761 -0.008 RESID 178 (S): -0.442 ----- -1.519 0.346 -0.994 -0.230 RESID 179 (Q): -1.340 ----- ----- -2.173 0.077 -0.454 RESID 182 (K): ----- ----- -1.843 ----- ----- ----- RESID 183 (N): 0.412 ----- -1.870 -3.205 -0.188 -0.011 RESID 184 (A): 1.292 ----- -0.870 -1.606 -0.314 0.432 RESID 185 (A): 1.057 ----- -0.406 -2.414 -0.923 0.310 RESID 186 (T): 1.430 ----- -0.821 -2.241 -0.434 0.053 RESID 187 (E): 2.177 ----- 0.386 0.412 -1.512 0.263 RESID 188 (T): 0.085 ----- 0.804 1.091 -1.940 -0.417 RESID 189 (L): -0.928 ----- -1.557 -1.130 -0.110 -0.235 RESID 190 (L): -0.850 ----- 2.370 -0.745 -0.564 -0.157 RESID 191 (V): 1.680 ----- -1.290 -0.317 -0.772 -0.077 RESID 192 (Q): -2.221 ----- 0.558 -0.644 -0.940 -0.596 RESID 193 (N): 0.732 ----- 0.936 -0.539 -1.538 -0.610 RESID 194 (A): 2.255 ----- -0.410 -0.680 -1.740 -0.295 RESID 195 (N): 1.943 ----- -2.310 -0.728 -2.417 0.749 RESID 196 (P): ----- ----- 0.832 0.061 -0.579 ----- RESID 197 (D): -0.927 ----- 0.495 0.313 -0.040 -0.986 RESID 198 (C): -2.933 ----- 0.466 1.394 -1.232 -0.651 RESID 199 (K): 1.208 ----- -0.331 0.908 -0.935 0.862 RESID 200 (T): 0.675 ----- -0.126 0.453 -0.108 -0.186 RESID 201 (I): 0.998 ----- 0.119 -0.002 -0.585 -0.339 RESID 202 (L): -1.194 ----- 1.717 -0.623 -0.439 -0.079 RESID 203 (K): 0.781 ----- 1.250 0.348 -1.837 -0.061 RESID 204 (A): -0.797 ----- 1.246 1.206 -1.832 -0.319 RESID 205 (L): -2.276 ----- 0.854 1.129 -1.706 0.141 RESID 206 (G): -2.987 ----- -3.048 -0.516 ----- -0.978 RESID 207 (P): ----- ----- 0.498 -0.903 -1.158 ----- RESID 208 (G): 2.988 ----- 0.975 0.465 ----- 0.369 RESID 209 (A): -1.923 ----- 0.708 -0.385 -0.483 -0.821 RESID 210 (T): -1.201 ----- -0.087 -0.782 0.201 0.558 RESID 211 (L): -0.520 ----- 0.725 -0.690 -1.820 0.018 RESID 212 (E): -0.782 ----- 0.557 0.155 -0.959 -0.342 RESID 213 (E): 1.437 ----- 0.936 -0.290 -0.819 0.072 RESID 214 (M): 1.285 ----- -0.898 0.016 -0.482 0.002 RESID 215 (M): -1.993 ----- 1.582 0.264 -0.224 0.255 RESID 216 (T): 1.397 ----- -0.273 -0.536 -0.422 0.210 RESID 217 (A): -1.233 ----- 1.109 -0.084 -0.450 -0.208 RESID 218 (C): -3.846 ----- 1.129 1.454 -0.334 -0.446 RESID 219 (Q): -0.193 ----- 0.248 0.920 -0.976 -0.017 RESID 220 (G): -3.711 ----- 0.609 -0.598 ----- -0.062 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 196 Average Difference: 0.067 +/- 2.432 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 206 Average Difference: -0.063 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 214 Average Difference: 0.307 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 196 Average Difference: 0.884 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 196 Average Difference: 0.010 +/- 0.426 ppm ############################################################################ For conformer 75: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.118 4.673 RESID 2 (I): C 175.063 175.063 174.703 0.360 RESID 2 (I): CA 60.065 60.065 59.791 0.274 RESID 2 (I): CB 36.867 36.867 41.198 -4.331 RESID 2 (I): H 8.831 8.831 8.026 0.805 RESID 3 (V): N 123.354 123.354 123.691 -0.337 RESID 3 (V): C 173.617 173.617 173.929 -0.312 RESID 3 (V): CA 58.823 58.823 60.724 -1.901 RESID 3 (V): CB 34.329 34.329 36.491 -2.162 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.843 0.638 RESID 4 (Q): C 176.888 176.888 175.816 1.072 RESID 4 (Q): CA 54.550 54.550 54.390 0.160 RESID 4 (Q): CB 29.830 29.830 30.627 -0.797 RESID 4 (Q): H 8.296 8.296 8.544 -0.248 RESID 5 (N): N 124.947 124.947 123.934 1.013 RESID 5 (N): C 177.119 177.119 177.096 0.023 RESID 5 (N): CA 50.735 50.735 54.220 -3.485 RESID 5 (N): CB 38.044 38.044 39.017 -0.973 RESID 5 (N): H 8.826 8.826 8.787 0.039 RESID 6 (L): N 119.183 119.183 122.328 -3.145 RESID 6 (L): C 178.117 178.117 176.945 1.172 RESID 6 (L): CA 56.988 56.988 57.179 -0.191 RESID 6 (L): CB 40.486 40.486 41.993 -1.507 RESID 6 (L): H 8.105 8.105 8.569 -0.464 RESID 7 (Q): N 116.388 116.388 117.576 -1.188 RESID 7 (Q): C 176.227 176.227 176.238 -0.011 RESID 7 (Q): CA 55.791 55.791 55.482 0.309 RESID 7 (Q): CB 27.704 27.704 28.618 -0.914 RESID 7 (Q): H 7.501 7.501 8.291 -0.790 RESID 8 (G): N 108.183 108.183 107.401 0.782 RESID 8 (G): C 174.173 174.173 173.831 0.342 RESID 8 (G): CA 45.064 45.064 45.198 -0.134 RESID 8 (G): H 8.026 8.026 7.621 0.405 RESID 9 (Q): N 120.487 120.487 119.096 1.391 RESID 9 (Q): C 175.131 175.131 175.510 -0.379 RESID 9 (Q): CA 53.886 53.886 55.054 -1.168 RESID 9 (Q): CB 28.735 28.735 29.291 -0.556 RESID 9 (Q): H 7.851 7.851 7.999 -0.148 RESID 10 (M): N 121.210 121.210 122.658 -1.448 RESID 10 (M): C 175.932 175.932 176.070 -0.138 RESID 10 (M): CA 53.785 53.785 54.203 -0.418 RESID 10 (M): CB 30.347 30.347 30.987 -0.640 RESID 10 (M): H 8.400 8.400 8.625 -0.225 RESID 11 (V): N 120.416 120.416 123.914 -3.498 RESID 11 (V): C 174.205 174.205 174.198 0.007 RESID 11 (V): CA 59.235 59.235 58.975 0.260 RESID 11 (V): CB 34.596 34.596 36.276 -1.680 RESID 11 (V): H 9.040 9.040 8.987 0.053 RESID 12 (H): N 121.909 121.909 123.428 -1.519 RESID 12 (H): CA 56.870 56.870 55.491 1.379 RESID 12 (H): CB 31.668 31.668 30.760 0.908 RESID 12 (H): H 8.642 8.642 8.461 0.181 RESID 13 (Q): N 126.082 126.082 127.000 -0.918 RESID 13 (Q): C 173.720 173.720 173.544 0.176 RESID 13 (Q): CA 53.626 53.626 53.847 -0.221 RESID 13 (Q): CB 31.475 31.475 30.809 0.666 RESID 13 (Q): H 7.896 7.896 7.844 0.052 RESID 14 (A): N 125.781 125.781 128.193 -2.412 RESID 14 (A): C 178.131 178.131 177.943 0.188 RESID 14 (A): CA 51.739 51.739 52.349 -0.610 RESID 14 (A): CB 18.009 18.009 19.527 -1.518 RESID 14 (A): H 8.247 8.247 8.118 0.129 RESID 15 (I): N 121.877 121.877 122.227 -0.350 RESID 15 (I): C 174.650 174.650 176.533 -1.883 RESID 15 (I): CA 61.603 61.603 61.893 -0.290 RESID 15 (I): CB 37.613 37.613 38.290 -0.677 RESID 15 (I): H 8.202 8.202 8.484 -0.282 RESID 16 (S): N 123.697 123.697 122.492 1.205 RESID 16 (S): C 174.298 174.298 174.311 -0.013 RESID 16 (S): CA 55.836 55.836 56.700 -0.865 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.413 -0.029 RESID 17 (P): C 178.827 178.827 178.146 0.681 RESID 17 (P): CA 64.869 64.869 65.130 -0.261 RESID 17 (P): CB 31.142 31.142 31.840 -0.698 RESID 18 (R): N 116.504 116.504 116.783 -0.279 RESID 18 (R): C 179.351 179.351 178.359 0.992 RESID 18 (R): CA 58.833 58.833 60.031 -1.198 RESID 18 (R): CB 28.926 28.926 30.075 -1.149 RESID 18 (R): H 7.897 7.897 7.662 0.235 RESID 19 (T): N 119.908 119.908 118.602 1.306 RESID 19 (T): C 175.817 175.817 176.552 -0.735 RESID 19 (T): CA 65.762 65.762 66.772 -1.010 RESID 19 (T): CB 67.762 67.762 68.512 -0.750 RESID 19 (T): H 7.618 7.618 7.378 0.240 RESID 20 (L): N 121.346 121.346 121.316 0.030 RESID 20 (L): C 178.591 178.591 178.913 -0.322 RESID 20 (L): CA 57.830 57.830 58.595 -0.765 RESID 20 (L): CB 40.426 40.426 41.700 -1.274 RESID 20 (L): H 7.956 7.956 8.422 -0.466 RESID 21 (N): N 116.331 116.331 117.577 -1.246 RESID 21 (N): C 177.526 177.526 177.620 -0.094 RESID 21 (N): CA 55.679 55.679 56.722 -1.043 RESID 21 (N): CB 37.657 37.657 38.181 -0.524 RESID 21 (N): H 8.517 8.517 8.332 0.185 RESID 22 (A): N 122.526 122.526 123.709 -1.183 RESID 22 (A): CA 54.428 54.428 55.126 -0.698 RESID 22 (A): CB 17.409 17.409 18.148 -0.739 RESID 22 (A): H 7.702 7.702 8.031 -0.329 RESID 23 (W): C 175.906 175.906 177.697 -1.791 RESID 23 (W): CA 58.122 58.122 60.244 -2.122 RESID 23 (W): CB 29.341 29.341 29.843 -0.502 RESID 24 (V): N 118.480 118.480 118.368 0.112 RESID 24 (V): C 178.306 178.306 177.882 0.424 RESID 24 (V): CA 66.097 66.097 66.078 0.019 RESID 24 (V): CB 30.675 30.675 31.219 -0.544 RESID 24 (V): H 8.221 8.221 8.138 0.083 RESID 25 (K): N 118.035 118.035 121.466 -3.431 RESID 25 (K): C 178.704 178.704 178.631 0.073 RESID 25 (K): CA 58.386 58.386 59.424 -1.038 RESID 25 (K): CB 30.792 30.792 32.324 -1.532 RESID 25 (K): H 7.698 7.698 7.521 0.177 RESID 26 (V): C 177.469 177.469 177.787 -0.318 RESID 26 (V): CA 65.601 65.601 66.776 -1.175 RESID 27 (V): N 120.533 120.533 118.903 1.630 RESID 27 (V): C 179.017 179.017 177.780 1.237 RESID 27 (V): CA 65.302 65.302 66.136 -0.834 RESID 27 (V): CB 29.846 29.846 30.770 -0.924 RESID 27 (V): H 7.246 7.246 7.398 -0.152 RESID 28 (E): N 119.999 119.999 119.061 0.938 RESID 28 (E): C 178.548 178.548 179.228 -0.680 RESID 28 (E): CA 58.829 58.829 59.322 -0.493 RESID 28 (E): CB 28.996 28.996 29.542 -0.546 RESID 28 (E): H 8.163 8.163 7.569 0.594 RESID 29 (E): N 116.358 116.358 118.391 -2.033 RESID 29 (E): C 178.425 178.425 178.781 -0.356 RESID 29 (E): CA 58.042 58.042 58.125 -0.083 RESID 29 (E): CB 29.953 29.953 30.333 -0.380 RESID 29 (E): H 8.002 8.002 8.028 -0.026 RESID 30 (K): N 115.943 115.943 119.962 -4.019 RESID 30 (K): C 176.723 176.723 175.755 0.968 RESID 30 (K): CA 54.979 54.979 54.067 0.912 RESID 30 (K): CB 31.428 31.428 29.898 1.530 RESID 30 (K): H 8.310 8.310 8.322 -0.012 RESID 31 (A): N 123.665 123.665 123.641 0.024 RESID 31 (A): C 174.015 174.015 177.106 -3.091 RESID 31 (A): CA 52.642 52.642 54.709 -2.067 RESID 31 (A): CB 16.588 16.588 18.358 -1.770 RESID 31 (A): H 7.781 7.781 7.387 0.394 RESID 32 (F): N 113.862 113.862 113.840 0.022 RESID 32 (F): C 174.661 174.661 174.262 0.399 RESID 32 (F): CA 57.609 57.609 54.715 2.894 RESID 32 (F): CB 36.578 36.578 38.038 -1.460 RESID 32 (F): H 7.179 7.179 7.364 -0.185 RESID 33 (S): N 114.864 114.864 119.584 -4.720 RESID 33 (S): C 173.330 173.330 174.542 -1.212 RESID 33 (S): CA 56.575 56.575 56.402 0.173 RESID 33 (S): CB 62.710 62.710 62.708 0.002 RESID 33 (S): H 7.105 7.105 7.486 -0.381 RESID 34 (P): C 178.587 178.587 178.423 0.164 RESID 34 (P): CA 65.758 65.758 65.432 0.326 RESID 34 (P): CB 30.853 30.853 31.861 -1.008 RESID 35 (E): N 116.240 116.240 116.933 -0.693 RESID 35 (E): C 177.344 177.344 178.798 -1.454 RESID 35 (E): CA 58.325 58.325 59.051 -0.726 RESID 35 (E): CB 28.896 28.896 28.698 0.198 RESID 35 (E): H 8.506 8.506 8.800 -0.294 RESID 36 (V): N 117.206 117.206 119.778 -2.572 RESID 36 (V): C 176.812 176.812 177.999 -1.187 RESID 36 (V): CA 64.643 64.643 66.146 -1.503 RESID 36 (V): CB 30.708 30.708 31.261 -0.553 RESID 36 (V): H 8.179 8.179 8.025 0.154 RESID 37 (I): N 119.576 119.576 120.535 -0.959 RESID 37 (I): C 175.364 175.364 174.965 0.399 RESID 37 (I): CA 67.294 67.294 67.265 0.029 RESID 37 (I): CB 34.031 34.031 35.470 -1.439 RESID 37 (I): H 7.438 7.438 7.533 -0.095 RESID 38 (P): C 180.208 180.208 178.774 1.434 RESID 38 (P): CA 64.991 64.991 66.065 -1.074 RESID 38 (P): CB 29.647 29.647 31.417 -1.770 RESID 39 (M): N 116.413 116.413 117.929 -1.516 RESID 39 (M): C 177.328 177.328 178.064 -0.736 RESID 39 (M): CA 57.774 57.774 57.674 0.100 RESID 39 (M): CB 31.107 31.107 32.297 -1.190 RESID 39 (M): H 7.024 7.024 7.587 -0.563 RESID 40 (F): N 120.989 120.989 120.248 0.741 RESID 40 (F): C 178.739 178.739 177.272 1.467 RESID 40 (F): CA 61.458 61.458 61.585 -0.127 RESID 40 (F): CB 37.571 37.571 38.721 -1.150 RESID 40 (F): H 8.736 8.736 8.925 -0.189 RESID 41 (S): N 114.834 114.834 114.608 0.226 RESID 41 (S): C 175.784 175.784 175.445 0.339 RESID 41 (S): CA 61.979 61.979 60.842 1.137 RESID 41 (S): H 8.329 8.329 8.001 0.328 RESID 42 (A): N 122.458 122.458 122.746 -0.288 RESID 42 (A): C 180.324 180.324 180.216 0.108 RESID 42 (A): CA 54.372 54.372 54.654 -0.282 RESID 42 (A): CB 17.418 17.418 18.881 -1.463 RESID 42 (A): H 7.710 7.710 7.435 0.275 RESID 44 (S): N 109.668 109.668 109.386 0.282 RESID 44 (S): C 174.789 174.789 174.258 0.531 RESID 44 (S): CA 57.032 57.032 57.058 -0.026 RESID 44 (S): CB 62.801 62.801 63.001 -0.200 RESID 44 (S): H 7.079 7.079 7.293 -0.214 RESID 45 (E): N 125.622 125.622 123.656 1.966 RESID 45 (E): C 178.227 178.227 177.674 0.553 RESID 45 (E): CA 57.752 57.752 57.544 0.208 RESID 45 (E): CB 28.288 28.288 29.537 -1.249 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.267 3.561 RESID 46 (G): C 174.318 174.318 173.767 0.551 RESID 46 (G): CA 45.438 45.438 45.268 0.170 RESID 46 (G): H 9.212 9.212 8.573 0.639 RESID 47 (A): N 120.284 120.284 124.897 -4.613 RESID 47 (A): C 178.457 178.457 177.288 1.169 RESID 47 (A): CA 52.699 52.699 52.030 0.669 RESID 47 (A): CB 19.291 19.291 19.431 -0.140 RESID 47 (A): H 7.416 7.416 7.508 -0.092 RESID 48 (T): N 109.449 109.449 115.972 -6.523 RESID 48 (T): C 174.625 174.625 174.714 -0.089 RESID 48 (T): CA 59.499 59.499 60.285 -0.786 RESID 48 (T): CB 68.913 68.913 68.454 0.459 RESID 48 (T): H 8.718 8.718 8.029 0.689 RESID 49 (P): C 176.943 176.943 178.469 -1.526 RESID 49 (P): CA 66.751 66.751 66.325 0.426 RESID 49 (P): CB 29.736 29.736 31.636 -1.900 RESID 50 (Q): N 116.424 116.424 117.456 -1.032 RESID 50 (Q): C 178.919 178.919 177.880 1.039 RESID 50 (Q): CA 59.693 59.693 59.094 0.599 RESID 50 (Q): CB 28.084 28.084 28.006 0.078 RESID 50 (Q): H 8.342 8.342 8.074 0.268 RESID 51 (D): N 120.826 120.826 120.822 0.004 RESID 51 (D): C 178.224 178.224 179.030 -0.806 RESID 51 (D): CA 57.228 57.228 57.304 -0.076 RESID 51 (D): CB 40.617 40.617 40.449 0.168 RESID 51 (D): H 7.919 7.919 7.678 0.241 RESID 52 (L): N 120.317 120.317 120.045 0.272 RESID 52 (L): C 178.982 178.982 179.079 -0.097 RESID 52 (L): CA 57.690 57.690 57.985 -0.295 RESID 52 (L): CB 39.442 39.442 41.763 -2.321 RESID 52 (L): H 8.039 8.039 8.348 -0.309 RESID 53 (N): N 118.163 118.163 117.446 0.717 RESID 53 (N): C 178.149 178.149 177.597 0.552 RESID 53 (N): CA 56.040 56.040 56.187 -0.147 RESID 53 (N): CB 36.716 36.716 38.461 -1.745 RESID 53 (N): H 8.595 8.595 8.369 0.226 RESID 54 (T): N 120.183 120.183 118.016 2.167 RESID 54 (T): C 177.093 177.093 176.876 0.217 RESID 54 (T): CA 66.747 66.747 66.817 -0.070 RESID 54 (T): CB 67.605 67.605 68.787 -1.182 RESID 54 (T): H 8.362 8.362 7.998 0.364 RESID 55 (M): N 120.374 120.374 120.243 0.131 RESID 55 (M): C 179.477 179.477 179.391 0.086 RESID 55 (M): CA 59.922 59.922 59.565 0.357 RESID 55 (M): CB 32.091 32.091 32.544 -0.453 RESID 55 (M): H 7.905 7.905 7.988 -0.083 RESID 56 (L): N 121.034 121.034 120.944 0.090 RESID 56 (L): C 178.977 178.977 179.070 -0.093 RESID 56 (L): CA 57.690 57.690 58.161 -0.471 RESID 56 (L): CB 40.223 40.223 41.420 -1.198 RESID 56 (L): H 8.525 8.525 8.065 0.460 RESID 57 (N): N 116.447 116.447 117.481 -1.034 RESID 57 (N): C 177.102 177.102 177.292 -0.190 RESID 57 (N): CA 54.773 54.773 56.334 -1.561 RESID 57 (N): CB 37.490 37.490 38.626 -1.136 RESID 57 (N): H 8.375 8.375 8.560 -0.185 RESID 58 (T): N 111.724 111.724 115.116 -3.392 RESID 58 (T): C 174.958 174.958 175.923 -0.965 RESID 58 (T): CA 63.653 63.653 65.264 -1.611 RESID 58 (T): CB 68.986 68.986 69.132 -0.146 RESID 58 (T): H 7.483 7.483 7.824 -0.341 RESID 59 (V): N 120.153 120.153 115.090 5.063 RESID 59 (V): C 175.994 175.994 176.967 -0.973 RESID 59 (V): CA 62.564 62.564 60.490 2.074 RESID 59 (V): CB 30.523 30.523 31.776 -1.253 RESID 59 (V): H 7.307 7.307 7.495 -0.188 RESID 60 (G): N 113.309 113.309 110.655 2.654 RESID 60 (G): C 174.472 174.472 175.305 -0.833 RESID 60 (G): CA 44.892 44.892 47.239 -2.347 RESID 60 (G): H 8.197 8.197 7.545 0.652 RESID 61 (G): N 108.981 108.981 108.444 0.537 RESID 61 (G): C 173.931 173.931 175.399 -1.468 RESID 61 (G): CA 44.938 44.938 46.019 -1.081 RESID 61 (G): H 8.205 8.205 8.369 -0.164 RESID 62 (H): N 119.423 119.423 122.328 -2.905 RESID 62 (H): CA 55.375 55.375 56.068 -0.693 RESID 62 (H): CB 28.338 28.338 27.903 0.435 RESID 62 (H): H 8.249 8.249 7.796 0.453 RESID 63 (Q): N 120.112 120.112 125.023 -4.911 RESID 63 (Q): C 178.619 178.619 177.546 1.073 RESID 63 (Q): CA 60.016 60.016 59.652 0.364 RESID 63 (Q): CB 27.470 27.470 28.928 -1.458 RESID 63 (Q): H 8.312 8.312 7.914 0.398 RESID 64 (A): N 122.070 122.070 121.987 0.083 RESID 64 (A): C 180.645 180.645 179.296 1.349 RESID 64 (A): CA 54.363 54.363 54.883 -0.520 RESID 64 (A): CB 16.830 16.830 17.889 -1.059 RESID 64 (A): H 8.646 8.646 8.443 0.203 RESID 65 (A): N 122.101 122.101 121.854 0.247 RESID 65 (A): C 179.165 179.165 179.215 -0.050 RESID 65 (A): CA 54.323 54.323 54.893 -0.570 RESID 65 (A): CB 17.403 17.403 18.436 -1.033 RESID 65 (A): H 7.938 7.938 8.213 -0.275 RESID 66 (M): N 115.922 115.922 118.957 -3.035 RESID 66 (M): C 179.437 179.437 178.030 1.407 RESID 66 (M): CA 56.210 56.210 58.967 -2.757 RESID 66 (M): CB 29.680 29.680 32.551 -2.871 RESID 66 (M): H 8.328 8.328 8.463 -0.135 RESID 67 (Q): N 120.598 120.598 119.609 0.989 RESID 67 (Q): C 178.374 178.374 178.445 -0.071 RESID 67 (Q): CA 58.420 58.420 59.131 -0.711 RESID 67 (Q): CB 26.882 26.882 28.664 -1.782 RESID 67 (Q): H 8.174 8.174 8.134 0.040 RESID 68 (M): N 119.693 119.693 118.695 0.998 RESID 68 (M): C 179.669 179.669 178.938 0.731 RESID 68 (M): CA 58.406 58.406 57.699 0.707 RESID 68 (M): CB 31.717 31.717 31.881 -0.164 RESID 68 (M): H 7.557 7.557 7.734 -0.177 RESID 69 (L): N 123.248 123.248 120.057 3.191 RESID 69 (L): C 178.454 178.454 178.928 -0.474 RESID 69 (L): CA 58.521 58.521 58.020 0.501 RESID 69 (L): CB 40.712 40.712 41.155 -0.443 RESID 69 (L): H 8.287 8.287 8.478 -0.191 RESID 70 (K): N 119.528 119.528 120.239 -0.711 RESID 70 (K): C 178.891 178.891 178.733 0.158 RESID 70 (K): CA 59.369 59.369 60.230 -0.861 RESID 70 (K): CB 30.800 30.800 32.252 -1.452 RESID 70 (K): H 8.306 8.306 8.347 -0.041 RESID 71 (E): N 119.059 119.059 117.783 1.276 RESID 71 (E): C 179.464 179.464 179.295 0.169 RESID 71 (E): CA 59.103 59.103 59.435 -0.332 RESID 71 (E): CB 28.395 28.395 29.386 -0.991 RESID 71 (E): H 8.163 8.163 7.929 0.234 RESID 72 (T): N 117.976 117.976 117.635 0.341 RESID 72 (T): C 175.916 175.916 176.439 -0.523 RESID 72 (T): CA 66.907 66.907 67.286 -0.379 RESID 72 (T): CB 68.163 68.163 68.772 -0.609 RESID 72 (T): H 7.794 7.794 7.741 0.053 RESID 73 (I): N 122.293 122.293 121.865 0.428 RESID 73 (I): C 176.844 176.844 177.544 -0.700 RESID 73 (I): CA 65.347 65.347 65.580 -0.233 RESID 73 (I): CB 37.020 37.020 37.938 -0.917 RESID 73 (I): H 8.260 8.260 8.513 -0.253 RESID 74 (N): N 116.956 116.956 117.695 -0.739 RESID 74 (N): C 178.642 178.642 177.505 1.137 RESID 74 (N): CA 55.588 55.588 56.563 -0.975 RESID 74 (N): CB 37.023 37.023 38.359 -1.336 RESID 74 (N): H 8.165 8.165 8.531 -0.366 RESID 75 (E): N 122.128 122.128 120.235 1.893 RESID 75 (E): C 179.549 179.549 178.757 0.792 RESID 75 (E): CA 58.896 58.896 59.054 -0.158 RESID 75 (E): CB 28.408 28.408 29.286 -0.878 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 118.723 2.134 RESID 76 (E): C 179.419 179.419 178.492 0.927 RESID 76 (E): CA 57.647 57.647 58.212 -0.565 RESID 76 (E): CB 26.078 26.078 28.278 -2.200 RESID 76 (E): H 8.090 8.090 8.127 -0.037 RESID 77 (A): N 124.318 124.318 121.312 3.006 RESID 77 (A): C 178.886 178.886 179.602 -0.716 RESID 77 (A): CA 54.437 54.437 54.867 -0.430 RESID 77 (A): CB 16.640 16.640 17.978 -1.338 RESID 77 (A): H 8.246 8.246 7.943 0.303 RESID 78 (A): N 119.667 119.667 120.609 -0.942 RESID 78 (A): C 181.374 181.374 179.607 1.767 RESID 78 (A): CA 54.261 54.261 54.770 -0.509 RESID 78 (A): CB 16.777 16.777 18.302 -1.525 RESID 78 (A): H 7.439 7.439 7.617 -0.178 RESID 79 (E): N 121.472 121.472 118.606 2.866 RESID 79 (E): C 178.435 178.435 178.526 -0.091 RESID 79 (E): CA 58.099 58.099 58.760 -0.661 RESID 79 (E): CB 28.086 28.086 29.316 -1.230 RESID 79 (E): H 7.696 7.696 7.693 0.003 RESID 80 (W): N 121.572 121.572 122.967 -1.395 RESID 80 (W): C 179.617 179.617 177.805 1.812 RESID 80 (W): CA 61.361 61.361 60.735 0.626 RESID 80 (W): CB 28.839 28.839 29.578 -0.739 RESID 80 (W): H 8.413 8.413 8.850 -0.437 RESID 81 (D): N 120.002 120.002 119.606 0.396 RESID 81 (D): C 178.558 178.558 178.135 0.423 RESID 81 (D): CA 57.136 57.136 56.811 0.325 RESID 81 (D): CB 38.951 38.951 40.468 -1.517 RESID 81 (D): H 8.161 8.161 8.181 -0.021 RESID 82 (R): N 121.010 121.010 119.008 2.002 RESID 82 (R): C 178.218 178.218 178.450 -0.232 RESID 82 (R): CA 58.773 58.773 58.136 0.637 RESID 82 (R): CB 29.605 29.605 29.974 -0.369 RESID 82 (R): H 7.766 7.766 7.345 0.421 RESID 83 (L): N 117.107 117.107 117.063 0.044 RESID 83 (L): C 176.303 176.303 176.729 -0.426 RESID 83 (L): CA 54.728 54.728 56.411 -1.683 RESID 83 (L): CB 41.570 41.570 42.541 -0.971 RESID 83 (L): H 7.525 7.525 7.686 -0.161 RESID 84 (H): N 117.358 117.358 115.876 1.482 RESID 84 (H): CA 52.667 52.667 52.758 -0.091 RESID 84 (H): CB 26.492 26.492 28.695 -2.203 RESID 84 (H): H 7.603 7.603 7.691 -0.088 RESID 85 (P): C 177.121 177.121 176.892 0.229 RESID 85 (P): CA 62.693 62.693 62.522 0.171 RESID 85 (P): CB 30.970 30.970 32.277 -1.307 RESID 86 (V): N 121.059 121.059 120.274 0.785 RESID 86 (V): C 176.303 176.303 175.521 0.782 RESID 86 (V): CA 61.702 61.702 62.661 -0.959 RESID 86 (V): CB 31.957 31.957 32.202 -0.245 RESID 86 (V): H 8.126 8.126 8.302 -0.176 RESID 87 (H): N 125.415 125.415 125.871 -0.456 RESID 87 (H): CA 55.425 55.425 55.765 -0.340 RESID 87 (H): CB 29.192 29.192 31.259 -2.067 RESID 87 (H): H 8.746 8.746 8.574 0.172 RESID 88 (A): N 127.648 127.648 128.058 -0.410 RESID 88 (A): C 177.480 177.480 178.118 -0.638 RESID 88 (A): CA 51.855 51.855 52.491 -0.636 RESID 88 (A): CB 18.400 18.400 19.534 -1.134 RESID 88 (A): H 8.377 8.377 8.550 -0.173 RESID 89 (G): N 109.302 109.302 108.865 0.437 RESID 89 (G): C 171.236 171.236 172.664 -1.428 RESID 89 (G): CA 43.948 43.948 44.051 -0.103 RESID 89 (G): H 7.929 7.929 8.296 -0.367 RESID 90 (P): C 176.953 176.953 176.121 0.832 RESID 90 (P): CA 62.511 62.511 62.609 -0.098 RESID 90 (P): CB 31.228 31.228 32.532 -1.304 RESID 91 (I): N 122.181 122.181 122.082 0.099 RESID 91 (I): C 175.776 175.776 176.114 -0.338 RESID 91 (I): CA 59.711 59.711 59.723 -0.012 RESID 91 (I): CB 37.679 37.679 37.907 -0.228 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.606 0.140 RESID 92 (A): C 175.049 175.049 176.938 -1.889 RESID 92 (A): CA 50.054 50.054 50.910 -0.856 RESID 92 (A): CB 17.059 17.059 18.499 -1.440 RESID 92 (A): H 8.260 8.260 8.356 -0.096 RESID 93 (P): C 178.165 178.165 177.180 0.985 RESID 93 (P): CA 63.580 63.580 64.461 -0.881 RESID 93 (P): CB 30.598 30.598 31.842 -1.244 RESID 94 (G): N 112.275 112.275 103.768 8.507 RESID 94 (G): C 174.269 174.269 173.887 0.382 RESID 94 (G): CA 44.895 44.895 44.929 -0.035 RESID 94 (G): H 8.610 8.610 8.148 0.462 RESID 95 (Q): N 120.052 120.052 118.484 1.568 RESID 95 (Q): C 175.195 175.195 175.072 0.123 RESID 95 (Q): CA 54.175 54.175 54.455 -0.280 RESID 95 (Q): CB 28.925 28.925 31.481 -2.556 RESID 95 (Q): H 7.785 7.785 7.898 -0.113 RESID 96 (M): N 121.572 121.572 120.179 1.393 RESID 96 (M): C 176.072 176.072 175.407 0.665 RESID 96 (M): CA 54.297 54.297 54.105 0.193 RESID 96 (M): CB 33.491 33.491 34.872 -1.381 RESID 96 (M): H 8.414 8.414 8.389 0.025 RESID 97 (R): N 123.907 123.907 126.812 -2.905 RESID 97 (R): C 174.875 174.875 175.912 -1.037 RESID 97 (R): CA 54.851 54.851 56.600 -1.749 RESID 97 (R): CB 29.102 29.102 31.458 -2.356 RESID 97 (R): H 8.664 8.664 8.565 0.099 RESID 98 (E): N 123.482 123.482 124.948 -1.466 RESID 98 (E): C 174.698 174.698 175.221 -0.523 RESID 98 (E): CA 53.830 53.830 54.873 -1.042 RESID 98 (E): CB 28.870 28.870 29.792 -0.922 RESID 98 (E): H 8.642 8.642 8.717 -0.075 RESID 99 (P): C 177.311 177.311 176.519 0.792 RESID 99 (P): CA 62.255 62.255 62.065 0.190 RESID 100 (R): N 122.208 122.208 120.464 1.744 RESID 100 (R): C 178.541 178.541 178.513 0.028 RESID 100 (R): CA 52.801 52.801 55.218 -2.417 RESID 100 (R): CB 29.642 29.642 31.878 -2.236 RESID 100 (R): H 9.697 9.697 8.780 0.917 RESID 101 (G): N 117.170 117.170 109.267 7.903 RESID 101 (G): C 176.082 176.082 176.083 -0.001 RESID 101 (G): CA 48.020 48.020 47.376 0.644 RESID 101 (G): H 11.573 11.573 9.294 2.279 RESID 102 (S): N 115.094 115.094 115.556 -0.462 RESID 102 (S): C 176.937 176.937 175.820 1.117 RESID 102 (S): CA 60.434 60.434 61.148 -0.714 RESID 102 (S): CB 61.273 61.273 62.280 -1.007 RESID 102 (S): H 9.196 9.196 8.433 0.763 RESID 103 (D): N 123.328 123.328 123.791 -0.463 RESID 103 (D): C 179.792 179.792 178.059 1.733 RESID 103 (D): CA 56.436 56.436 57.033 -0.597 RESID 103 (D): CB 40.620 40.620 40.380 0.240 RESID 103 (D): H 7.310 7.310 7.349 -0.039 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.506 -3.786 RESID 104 (I): CA 65.307 65.307 63.991 1.316 RESID 104 (I): CB 35.733 35.733 37.425 -1.692 RESID 104 (I): H 7.372 7.372 7.429 -0.057 RESID 105 (A): N 112.554 112.554 118.231 -5.677 RESID 105 (A): C 177.247 177.247 177.567 -0.320 RESID 105 (A): CA 50.100 50.100 51.623 -1.523 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.904 6.904 7.541 -0.637 RESID 106 (G): N 102.538 102.538 106.873 -4.335 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.739 -0.812 RESID 106 (G): H 6.898 6.898 7.266 -0.368 RESID 107 (T): N 113.544 113.544 114.899 -1.355 RESID 107 (T): C 177.016 177.016 175.797 1.219 RESID 107 (T): CA 63.516 63.516 64.989 -1.473 RESID 107 (T): CB 68.163 68.163 68.908 -0.745 RESID 107 (T): H 8.163 8.163 7.927 0.236 RESID 108 (T): N 106.573 106.573 111.986 -5.413 RESID 108 (T): C 173.268 173.268 173.987 -0.719 RESID 108 (T): CA 60.605 60.605 61.767 -1.163 RESID 108 (T): CB 68.841 68.841 69.759 -0.918 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 116.129 -3.593 RESID 109 (S): C 174.094 174.094 173.176 0.918 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.694 1.201 RESID 109 (S): H 7.060 7.060 7.914 -0.854 RESID 110 (T): N 113.004 113.004 116.820 -3.816 RESID 110 (T): C 175.876 175.876 175.449 0.427 RESID 110 (T): CA 59.162 59.162 61.658 -2.496 RESID 110 (T): CB 70.769 70.769 70.240 0.529 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.234 -2.267 RESID 111 (L): C 178.174 178.174 178.117 0.057 RESID 111 (L): CA 56.860 56.860 58.131 -1.271 RESID 111 (L): CB 39.984 39.984 41.520 -1.536 RESID 111 (L): H 8.741 8.741 8.630 0.111 RESID 112 (Q): N 116.024 116.024 117.945 -1.921 RESID 112 (Q): C 179.694 179.694 178.220 1.474 RESID 112 (Q): CA 59.104 59.104 59.138 -0.034 RESID 112 (Q): CB 26.831 26.831 27.196 -0.365 RESID 112 (Q): H 8.081 8.081 8.782 -0.701 RESID 113 (E): N 121.141 121.141 118.721 2.420 RESID 113 (E): C 177.759 177.759 179.027 -1.268 RESID 113 (E): CA 58.358 58.358 59.366 -1.008 RESID 113 (E): CB 28.283 28.283 28.616 -0.334 RESID 113 (E): H 7.593 7.593 8.536 -0.943 RESID 114 (Q): N 118.198 118.198 119.606 -1.408 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.403 0.180 RESID 114 (Q): CB 26.944 26.944 28.899 -1.955 RESID 114 (Q): H 7.933 7.933 8.208 -0.275 RESID 115 (I): N 118.448 118.448 120.027 -1.579 RESID 115 (I): C 179.560 179.560 178.157 1.403 RESID 115 (I): CA 65.155 65.155 64.940 0.215 RESID 115 (I): CB 37.279 37.279 37.706 -0.427 RESID 115 (I): H 8.568 8.568 8.624 -0.056 RESID 116 (G): N 111.302 111.302 107.984 3.318 RESID 116 (G): C 176.050 176.050 176.778 -0.728 RESID 116 (G): CA 46.771 46.771 46.909 -0.138 RESID 116 (G): H 8.091 8.091 8.211 -0.120 RESID 117 (W): N 121.876 121.876 123.453 -1.577 RESID 117 (W): C 178.942 178.942 178.236 0.706 RESID 117 (W): CA 61.621 61.621 59.689 1.932 RESID 117 (W): CB 26.857 26.857 29.302 -2.445 RESID 117 (W): H 8.199 8.199 8.039 0.160 RESID 118 (M): N 116.528 116.528 117.691 -1.163 RESID 118 (M): C 177.384 177.384 177.262 0.122 RESID 118 (M): CA 59.275 59.275 58.847 0.428 RESID 118 (M): CB 33.959 33.959 33.037 0.922 RESID 118 (M): H 8.442 8.442 8.344 0.098 RESID 119 (T): N 105.036 105.036 109.330 -4.294 RESID 119 (T): C 173.698 173.698 174.455 -0.757 RESID 119 (T): CA 60.667 60.667 61.484 -0.818 RESID 119 (T): CB 69.513 69.513 69.630 -0.117 RESID 119 (T): H 7.840 7.840 7.839 0.001 RESID 120 (H): N 123.828 123.828 123.721 0.107 RESID 120 (H): CA 56.865 56.865 57.135 -0.270 RESID 120 (H): CB 28.064 28.064 31.149 -3.086 RESID 120 (H): H 7.160 7.160 7.753 -0.593 RESID 121 (N): N 119.862 119.862 120.510 -0.648 RESID 121 (N): C 172.676 172.676 173.924 -1.248 RESID 121 (N): CA 48.832 48.832 51.180 -2.348 RESID 121 (N): CB 39.097 39.097 38.422 0.675 RESID 121 (N): H 7.310 7.310 7.651 -0.341 RESID 123 (P): C 177.534 177.534 176.288 1.246 RESID 123 (P): CA 63.741 63.741 63.271 0.470 RESID 123 (P): CB 31.775 31.775 32.220 -0.445 RESID 124 (I): N 122.925 122.925 122.343 0.582 RESID 124 (I): C 176.283 176.283 174.695 1.588 RESID 124 (I): CA 58.730 58.730 58.043 0.687 RESID 124 (I): CB 37.233 37.233 38.382 -1.149 RESID 124 (I): H 8.174 8.174 8.550 -0.376 RESID 125 (P): C 176.868 176.868 176.953 -0.085 RESID 125 (P): CA 62.385 62.385 61.998 0.387 RESID 125 (P): CB 27.782 27.782 30.040 -2.258 RESID 126 (V): N 116.272 116.272 119.101 -2.829 RESID 126 (V): C 176.584 176.584 177.217 -0.633 RESID 126 (V): CA 65.369 65.369 65.529 -0.160 RESID 126 (V): CB 29.835 29.835 30.645 -0.810 RESID 126 (V): H 8.968 8.968 8.037 0.931 RESID 127 (G): N 106.453 106.453 108.296 -1.843 RESID 127 (G): C 174.703 174.703 175.633 -0.930 RESID 127 (G): CA 46.759 46.759 47.245 -0.486 RESID 127 (G): H 7.649 7.649 8.353 -0.704 RESID 128 (E): N 121.659 121.659 122.052 -0.393 RESID 128 (E): C 179.564 179.564 178.798 0.766 RESID 128 (E): CA 57.803 57.803 58.973 -1.170 RESID 128 (E): CB 28.427 28.427 29.481 -1.054 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.102 1.417 RESID 129 (I): C 176.160 176.160 177.331 -1.171 RESID 129 (I): CA 64.796 64.796 64.978 -0.182 RESID 129 (I): CB 37.048 37.048 37.607 -0.559 RESID 129 (I): H 7.994 7.994 7.943 0.051 RESID 130 (Y): N 117.160 117.160 119.478 -2.318 RESID 130 (Y): C 178.253 178.253 177.102 1.151 RESID 130 (Y): CA 55.169 55.169 59.840 -4.671 RESID 130 (Y): CB 35.832 35.832 37.797 -1.965 RESID 130 (Y): H 7.161 7.161 7.642 -0.481 RESID 131 (K): N 116.788 116.788 119.498 -2.710 RESID 131 (K): C 177.725 177.725 178.579 -0.854 RESID 131 (K): CA 59.987 59.987 59.783 0.204 RESID 131 (K): CB 31.065 31.065 32.164 -1.099 RESID 131 (K): H 7.892 7.892 7.820 0.072 RESID 132 (R): N 118.026 118.026 119.667 -1.641 RESID 132 (R): C 179.174 179.174 178.773 0.401 RESID 132 (R): CA 59.443 59.443 59.603 -0.160 RESID 132 (R): CB 28.352 28.352 30.027 -1.675 RESID 132 (R): H 7.443 7.443 7.776 -0.333 RESID 133 (W): N 122.221 122.221 118.545 3.676 RESID 133 (W): C 178.412 178.412 178.939 -0.527 RESID 133 (W): CA 57.964 57.964 58.874 -0.910 RESID 133 (W): CB 28.473 28.473 28.599 -0.126 RESID 133 (W): H 7.838 7.838 7.550 0.288 RESID 134 (I): N 119.651 119.651 120.003 -0.352 RESID 134 (I): C 178.206 178.206 178.276 -0.070 RESID 134 (I): CA 64.967 64.967 65.792 -0.825 RESID 134 (I): CB 36.899 36.899 37.475 -0.577 RESID 134 (I): H 8.356 8.356 7.918 0.438 RESID 135 (I): N 121.563 121.563 120.028 1.535 RESID 135 (I): C 178.458 178.458 178.089 0.369 RESID 135 (I): CA 65.746 65.746 65.379 0.367 RESID 135 (I): CB 36.587 36.587 37.690 -1.103 RESID 135 (I): H 8.721 8.721 8.133 0.589 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.843 1.824 RESID 136 (L): CA 58.362 58.362 58.043 0.319 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.762 1.538 RESID 137 (G): C 175.559 175.559 176.141 -0.582 RESID 137 (G): CA 47.114 47.114 47.160 -0.046 RESID 137 (G): H 8.104 8.104 7.998 0.106 RESID 138 (L): N 123.101 123.101 122.560 0.541 RESID 138 (L): C 178.850 178.850 178.636 0.214 RESID 138 (L): CA 57.568 57.568 57.751 -0.183 RESID 138 (L): CB 40.986 40.986 41.590 -0.604 RESID 138 (L): H 9.333 9.333 8.334 0.999 RESID 139 (N): N 117.852 117.852 117.665 0.187 RESID 139 (N): C 177.742 177.742 177.359 0.383 RESID 139 (N): CA 56.533 56.533 56.539 -0.006 RESID 139 (N): CB 38.540 38.540 38.359 0.181 RESID 139 (N): H 8.600 8.600 8.327 0.273 RESID 140 (K): N 119.693 119.693 120.528 -0.835 RESID 140 (K): C 178.941 178.941 179.064 -0.123 RESID 140 (K): CA 59.532 59.532 58.437 1.095 RESID 140 (K): CB 31.590 31.590 31.975 -0.385 RESID 140 (K): H 7.498 7.498 7.567 -0.069 RESID 141 (I): N 120.496 120.496 120.512 -0.016 RESID 141 (I): C 178.242 178.242 177.544 0.698 RESID 141 (I): CA 64.715 64.715 65.577 -0.862 RESID 141 (I): CB 37.361 37.361 38.069 -0.708 RESID 141 (I): H 7.830 7.830 7.846 -0.016 RESID 142 (V): N 118.907 118.907 119.994 -1.087 RESID 142 (V): C 178.837 178.837 176.926 1.911 RESID 142 (V): CA 65.073 65.073 65.712 -0.639 RESID 142 (V): CB 30.815 30.815 31.939 -1.125 RESID 142 (V): H 8.405 8.405 8.158 0.247 RESID 143 (R): N 118.053 118.053 117.642 0.411 RESID 143 (R): C 177.905 177.905 178.900 -0.995 RESID 143 (R): CA 57.985 57.985 58.520 -0.534 RESID 143 (R): CB 29.022 29.022 30.430 -1.408 RESID 143 (R): H 7.497 7.497 7.992 -0.495 RESID 144 (M): N 117.938 117.938 118.994 -1.056 RESID 144 (M): C 177.038 177.038 177.121 -0.083 RESID 144 (M): CA 57.002 57.002 58.143 -1.141 RESID 144 (M): CB 31.937 31.937 33.567 -1.630 RESID 144 (M): H 7.794 7.794 7.668 0.126 RESID 145 (Y): N 117.996 117.996 119.881 -1.885 RESID 145 (Y): C 175.823 175.823 173.464 2.359 RESID 145 (Y): CA 58.392 58.392 57.188 1.204 RESID 145 (Y): CB 38.055 38.055 36.994 1.061 RESID 145 (Y): H 7.957 7.957 7.866 0.091 RESID 146 (S): N 117.703 117.703 116.647 1.056 RESID 146 (S): CA 55.843 55.843 55.269 0.574 RESID 146 (S): CB 62.819 62.819 65.174 -2.355 RESID 146 (S): H 7.816 7.816 7.424 0.392 RESID 147 (P): C 177.307 177.307 176.444 0.863 RESID 147 (P): CA 62.982 62.982 63.234 -0.252 RESID 147 (P): CB 31.105 31.105 32.435 -1.330 RESID 148 (T): N 114.189 114.189 114.404 -0.215 RESID 148 (T): C 174.384 174.384 173.414 0.970 RESID 148 (T): CA 61.754 61.754 62.086 -0.331 RESID 148 (T): CB 69.126 69.126 68.425 0.701 RESID 148 (T): H 8.243 8.243 7.679 0.564 RESID 149 (S): N 118.039 118.039 121.321 -3.282 RESID 149 (S): C 176.049 176.049 174.569 1.480 RESID 149 (S): CA 57.084 57.084 59.253 -2.169 RESID 149 (S): CB 63.773 63.773 63.740 0.033 RESID 149 (S): H 8.209 8.209 8.686 -0.477 RESID 150 (I): N 123.218 123.218 118.488 4.730 RESID 150 (I): C 175.838 175.838 175.976 -0.138 RESID 150 (I): CA 61.409 61.409 62.448 -1.039 RESID 150 (I): CB 37.304 37.304 37.252 0.052 RESID 150 (I): H 8.462 8.462 8.734 -0.272 RESID 151 (L): N 120.025 120.025 121.960 -1.935 RESID 151 (L): C 177.716 177.716 176.770 0.946 RESID 151 (L): CA 56.064 56.064 57.509 -1.445 RESID 151 (L): CB 40.557 40.557 41.556 -0.999 RESID 151 (L): H 7.571 7.571 8.150 -0.579 RESID 152 (D): N 116.908 116.908 112.996 3.912 RESID 152 (D): C 175.895 175.895 175.692 0.203 RESID 152 (D): CA 53.746 53.746 53.136 0.610 RESID 152 (D): CB 41.286 41.286 40.094 1.192 RESID 152 (D): H 7.630 7.630 8.331 -0.701 RESID 153 (I): N 122.319 122.319 123.472 -1.153 RESID 153 (I): C 173.853 173.853 174.774 -0.921 RESID 153 (I): CA 59.638 59.638 60.690 -1.052 RESID 153 (I): CB 34.747 34.747 35.746 -0.999 RESID 153 (I): H 7.403 7.403 7.530 -0.127 RESID 154 (R): N 124.387 124.387 127.761 -3.374 RESID 154 (R): C 175.827 175.827 175.115 0.712 RESID 154 (R): CA 53.765 53.765 54.330 -0.565 RESID 154 (R): CB 31.680 31.680 33.341 -1.661 RESID 154 (R): H 8.139 8.139 8.049 0.090 RESID 155 (Q): N 127.249 127.249 127.206 0.043 RESID 155 (Q): C 177.138 177.138 176.114 1.024 RESID 155 (Q): CA 55.402 55.402 56.357 -0.955 RESID 155 (Q): CB 26.369 26.369 29.219 -2.850 RESID 155 (Q): H 7.672 7.672 7.703 -0.031 RESID 156 (G): N 116.938 116.938 113.537 3.401 RESID 156 (G): C 173.487 173.487 174.864 -1.377 RESID 156 (G): CA 44.636 44.636 43.378 1.258 RESID 156 (G): H 9.758 9.758 8.979 0.779 RESID 157 (P): C 177.032 177.032 177.510 -0.478 RESID 157 (P): CA 65.230 65.230 64.695 0.535 RESID 157 (P): CB 29.734 29.734 32.166 -2.432 RESID 158 (K): N 115.461 115.461 117.067 -1.606 RESID 158 (K): C 175.647 175.647 175.820 -0.173 RESID 158 (K): CA 53.583 53.583 55.255 -1.673 RESID 158 (K): CB 31.253 31.253 33.155 -1.902 RESID 158 (K): H 8.450 8.450 8.004 0.446 RESID 159 (E): N 126.095 126.095 121.603 4.492 RESID 159 (E): C 174.613 174.613 174.832 -0.219 RESID 159 (E): CA 53.043 53.043 53.697 -0.654 RESID 159 (E): CB 30.960 30.960 30.325 0.635 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.963 0.602 RESID 160 (P): CA 62.981 62.981 63.221 -0.240 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.216 3.071 RESID 161 (F): C 176.802 176.802 176.828 -0.026 RESID 161 (F): CA 62.535 62.535 61.998 0.537 RESID 161 (F): CB 38.448 38.448 39.877 -1.429 RESID 161 (F): H 9.394 9.394 9.226 0.168 RESID 162 (R): N 116.012 116.012 117.607 -1.595 RESID 162 (R): C 177.306 177.306 178.055 -0.749 RESID 162 (R): CA 59.309 59.309 58.775 0.534 RESID 162 (R): CB 28.973 28.973 28.726 0.247 RESID 162 (R): H 8.971 8.971 8.636 0.335 RESID 163 (D): N 119.311 119.311 120.404 -1.093 RESID 163 (D): C 178.200 178.200 177.399 0.801 RESID 163 (D): CA 56.674 56.674 56.698 -0.024 RESID 163 (D): CB 39.404 39.404 40.724 -1.321 RESID 163 (D): H 6.904 6.904 7.784 -0.880 RESID 164 (Y): N 124.751 124.751 121.796 2.955 RESID 164 (Y): C 175.827 175.827 177.612 -1.785 RESID 164 (Y): CA 59.022 59.022 60.872 -1.850 RESID 164 (Y): CB 37.334 37.334 38.225 -0.891 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.890 1.561 RESID 165 (V): C 177.809 177.809 177.696 0.113 RESID 165 (V): CA 65.890 65.890 66.794 -0.904 RESID 165 (V): CB 30.516 30.516 31.088 -0.572 RESID 165 (V): H 8.199 8.199 7.968 0.231 RESID 166 (D): N 117.911 117.911 119.378 -1.467 RESID 166 (D): C 178.810 178.810 178.433 0.377 RESID 166 (D): CA 57.211 57.211 57.373 -0.162 RESID 166 (D): CB 40.419 40.419 40.625 -0.206 RESID 166 (D): H 7.436 7.436 7.741 -0.305 RESID 167 (R): N 119.417 119.417 119.854 -0.437 RESID 167 (R): C 178.956 178.956 178.458 0.498 RESID 167 (R): CA 59.500 59.500 58.804 0.696 RESID 167 (R): CB 29.748 29.748 29.731 0.017 RESID 167 (R): H 7.846 7.846 7.887 -0.041 RESID 168 (F): N 124.802 124.802 120.668 4.134 RESID 168 (F): C 177.173 177.173 177.108 0.065 RESID 168 (F): CA 61.738 61.738 62.117 -0.379 RESID 168 (F): CB 38.397 38.397 38.777 -0.380 RESID 168 (F): H 8.937 8.937 8.540 0.397 RESID 169 (Y): N 116.773 116.773 119.533 -2.760 RESID 169 (Y): C 178.933 178.933 177.333 1.600 RESID 169 (Y): CA 62.795 62.795 61.788 1.007 RESID 169 (Y): CB 36.463 36.463 38.597 -2.134 RESID 169 (Y): H 8.588 8.588 8.719 -0.131 RESID 170 (K): N 121.137 121.137 119.680 1.457 RESID 170 (K): C 179.460 179.460 178.993 0.467 RESID 170 (K): CA 59.469 59.469 59.860 -0.391 RESID 170 (K): CB 31.416 31.416 32.316 -0.901 RESID 170 (K): H 8.188 8.188 8.356 -0.168 RESID 171 (T): N 117.164 117.164 116.351 0.813 RESID 171 (T): C 175.757 175.757 176.546 -0.789 RESID 171 (T): CA 65.985 65.985 66.400 -0.415 RESID 171 (T): CB 67.866 67.866 68.739 -0.873 RESID 171 (T): H 7.593 7.593 7.856 -0.263 RESID 172 (L): N 122.652 122.652 122.336 0.316 RESID 172 (L): C 178.272 178.272 177.838 0.434 RESID 172 (L): CA 57.093 57.093 57.613 -0.520 RESID 172 (L): CB 41.061 41.061 41.437 -0.376 RESID 172 (L): H 7.822 7.822 8.054 -0.232 RESID 173 (R): N 116.836 116.836 117.863 -1.027 RESID 173 (R): C 177.861 177.861 178.081 -0.220 RESID 173 (R): CA 57.454 57.454 58.142 -0.688 RESID 173 (R): CB 28.836 28.836 29.540 -0.704 RESID 173 (R): H 7.868 7.868 7.904 -0.036 RESID 174 (A): N 122.072 122.072 119.183 2.889 RESID 174 (A): C 178.754 178.754 177.078 1.676 RESID 174 (A): CA 53.140 53.140 52.262 0.878 RESID 174 (A): CB 17.696 17.696 19.238 -1.542 RESID 174 (A): H 7.502 7.502 7.286 0.216 RESID 175 (E): N 118.608 118.608 119.743 -1.135 RESID 175 (E): CA 56.862 56.862 55.213 1.649 RESID 175 (E): CB 29.061 29.061 30.548 -1.487 RESID 175 (E): H 7.891 7.891 7.341 0.550 RESID 176 (Q): C 176.010 176.010 174.576 1.434 RESID 176 (Q): CA 55.871 55.871 54.919 0.952 RESID 176 (Q): CB 27.612 27.612 27.229 0.383 RESID 177 (A): N 123.211 123.211 126.053 -2.842 RESID 177 (A): C 177.935 177.935 176.101 1.834 RESID 177 (A): CA 52.492 52.492 51.005 1.487 RESID 177 (A): CB 18.267 18.267 21.117 -2.850 RESID 177 (A): H 7.910 7.910 7.926 -0.016 RESID 178 (S): N 114.405 114.405 114.689 -0.284 RESID 178 (S): C 174.829 174.829 176.096 -1.267 RESID 178 (S): CA 57.818 57.818 58.230 -0.412 RESID 178 (S): CB 63.324 63.324 64.225 -0.901 RESID 178 (S): H 8.050 8.050 8.204 -0.154 RESID 179 (Q): N 121.601 121.601 122.628 -1.027 RESID 179 (Q): CA 56.477 56.477 59.033 -2.557 RESID 179 (Q): CB 28.612 28.612 28.663 -0.051 RESID 179 (Q): H 8.387 8.387 8.956 -0.569 RESID 182 (K): C 177.038 177.038 178.841 -1.803 RESID 183 (N): N 119.440 119.440 118.938 0.502 RESID 183 (N): C 175.535 175.535 177.102 -1.567 RESID 183 (N): CA 53.510 53.510 56.059 -2.549 RESID 183 (N): CB 38.063 38.063 38.284 -0.221 RESID 183 (N): H 8.361 8.361 8.318 0.043 RESID 184 (A): N 123.874 123.874 122.146 1.728 RESID 184 (A): C 178.395 178.395 179.469 -1.074 RESID 184 (A): CA 53.252 53.252 55.098 -1.846 RESID 184 (A): CB 18.013 18.013 18.308 -0.295 RESID 184 (A): H 8.113 8.113 7.637 0.476 RESID 185 (A): N 122.374 122.374 121.266 1.108 RESID 185 (A): C 179.011 179.011 179.403 -0.392 RESID 185 (A): CA 52.991 52.991 55.598 -2.607 RESID 185 (A): CB 17.509 17.509 18.459 -0.950 RESID 185 (A): H 8.228 8.228 7.866 0.362 RESID 186 (T): N 114.868 114.868 111.398 3.470 RESID 186 (T): C 175.524 175.524 176.600 -1.076 RESID 186 (T): CA 64.805 64.805 65.917 -1.112 RESID 186 (T): CB 68.599 68.599 68.824 -0.225 RESID 186 (T): H 8.065 8.065 8.023 0.042 RESID 187 (E): N 120.429 120.429 121.093 -0.664 RESID 187 (E): C 177.966 177.966 177.793 0.173 RESID 187 (E): CA 59.121 59.121 58.670 0.451 RESID 187 (E): CB 28.388 28.388 30.300 -1.912 RESID 187 (E): H 8.501 8.501 8.162 0.339 RESID 188 (T): N 113.138 113.138 110.019 3.119 RESID 188 (T): C 176.432 176.432 175.879 0.553 RESID 188 (T): CA 64.518 64.518 63.373 1.145 RESID 188 (T): CB 68.412 68.412 70.462 -2.050 RESID 188 (T): H 7.655 7.655 8.191 -0.536 RESID 189 (L): N 123.675 123.675 124.841 -1.166 RESID 189 (L): C 177.464 177.464 177.710 -0.246 RESID 189 (L): CA 57.020 57.020 57.953 -0.932 RESID 189 (L): CB 41.061 41.061 41.761 -0.700 RESID 189 (L): H 7.774 7.774 7.783 -0.009 RESID 190 (L): N 119.986 119.986 119.314 0.672 RESID 190 (L): C 180.380 180.380 177.845 2.535 RESID 190 (L): CA 57.020 57.020 57.343 -0.323 RESID 190 (L): CB 40.622 40.622 41.250 -0.628 RESID 190 (L): H 7.555 7.555 7.642 -0.087 RESID 191 (V): N 117.204 117.204 114.591 2.613 RESID 191 (V): C 177.419 177.419 178.837 -1.418 RESID 191 (V): CA 65.633 65.633 65.360 0.273 RESID 191 (V): CB 30.956 30.956 31.709 -0.753 RESID 191 (V): H 7.362 7.362 7.448 -0.086 RESID 192 (Q): N 117.410 117.410 121.291 -3.881 RESID 192 (Q): C 177.688 177.688 177.681 0.007 RESID 192 (Q): CA 58.390 58.390 58.553 -0.163 RESID 192 (Q): CB 27.993 27.993 28.622 -0.629 RESID 192 (Q): H 7.833 7.833 8.573 -0.740 RESID 193 (N): N 115.828 115.828 115.200 0.628 RESID 193 (N): C 174.885 174.885 173.949 0.936 RESID 193 (N): CA 52.412 52.412 52.786 -0.374 RESID 193 (N): CB 37.762 37.762 39.224 -1.462 RESID 193 (N): H 7.754 7.754 8.428 -0.674 RESID 194 (A): N 124.973 124.973 122.767 2.206 RESID 194 (A): C 175.707 175.707 176.753 -1.046 RESID 194 (A): CA 51.299 51.299 51.916 -0.617 RESID 194 (A): CB 17.899 17.899 19.578 -1.679 RESID 194 (A): H 7.223 7.223 7.483 -0.260 RESID 195 (N): N 119.681 119.681 119.748 -0.067 RESID 195 (N): C 172.979 172.979 175.341 -2.362 RESID 195 (N): CA 50.977 50.977 52.248 -1.271 RESID 195 (N): CB 34.826 34.826 37.669 -2.843 RESID 195 (N): H 8.998 8.998 8.497 0.501 RESID 196 (P): C 178.957 178.957 178.103 0.854 RESID 196 (P): CA 66.313 66.313 66.029 0.284 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.205 -0.233 RESID 197 (D): C 179.114 179.114 178.245 0.869 RESID 197 (D): CA 56.882 56.882 56.443 0.439 RESID 197 (D): CB 40.323 40.323 40.783 -0.460 RESID 197 (D): H 7.626 7.626 9.189 -1.563 RESID 198 (C): N 116.920 116.920 120.112 -3.192 RESID 198 (C): C 176.548 176.548 175.999 0.549 RESID 198 (C): CA 63.112 63.112 61.475 1.637 RESID 198 (C): CB 27.065 27.065 27.660 -0.595 RESID 198 (C): H 8.484 8.484 8.009 0.475 RESID 199 (K): N 122.047 122.047 121.172 0.875 RESID 199 (K): C 178.115 178.115 178.583 -0.468 RESID 199 (K): CA 60.964 60.964 60.118 0.846 RESID 199 (K): CB 31.374 31.374 32.376 -1.002 RESID 199 (K): H 9.403 9.403 8.593 0.810 RESID 200 (T): N 113.368 113.368 112.645 0.723 RESID 200 (T): C 176.421 176.421 176.563 -0.142 RESID 200 (T): CA 66.219 66.219 65.759 0.460 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.762 0.992 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.443 -1.271 RESID 202 (L): C 180.658 180.658 179.007 1.651 RESID 202 (L): CA 57.088 57.088 57.794 -0.706 RESID 202 (L): CB 40.987 40.987 41.503 -0.516 RESID 202 (L): H 8.393 8.393 8.410 -0.017 RESID 203 (K): N 119.364 119.364 118.409 0.955 RESID 203 (K): C 178.347 178.347 177.099 1.248 RESID 203 (K): CA 58.297 58.297 57.905 0.392 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.033 -0.524 RESID 204 (A): C 178.811 178.811 177.610 1.201 RESID 204 (A): CA 52.929 52.929 51.784 1.145 RESID 204 (A): CB 17.493 17.493 19.328 -1.835 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.261 -1.695 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.805 -1.409 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.533 -2.556 RESID 206 (G): C 171.732 171.732 175.019 -3.287 RESID 206 (G): CA 43.912 43.912 44.320 -0.408 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.600 0.503 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.105 -1.159 RESID 208 (G): N 109.990 109.990 106.982 3.008 RESID 208 (G): C 174.548 174.548 173.582 0.966 RESID 208 (G): CA 44.911 44.911 44.450 0.461 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.954 -1.283 RESID 209 (A): C 177.737 177.737 177.475 0.262 RESID 209 (A): CA 52.003 52.003 52.450 -0.447 RESID 209 (A): CB 18.649 18.649 19.461 -0.812 RESID 209 (A): H 7.060 7.060 7.814 -0.754 RESID 210 (T): N 113.573 113.573 118.841 -5.268 RESID 210 (T): C 175.876 175.876 175.932 -0.056 RESID 210 (T): CA 59.969 59.969 61.234 -1.265 RESID 210 (T): CB 70.921 70.921 70.064 0.857 RESID 210 (T): H 8.509 8.509 7.838 0.671 RESID 211 (L): N 122.818 122.818 125.329 -2.511 RESID 211 (L): C 179.156 179.156 178.376 0.780 RESID 211 (L): CA 57.717 57.717 58.493 -0.776 RESID 211 (L): CB 40.094 40.094 41.651 -1.558 RESID 211 (L): H 8.808 8.808 8.773 0.035 RESID 212 (E): N 117.954 117.954 118.423 -0.469 RESID 212 (E): C 179.562 179.562 178.951 0.611 RESID 212 (E): CA 59.912 59.912 60.107 -0.195 RESID 212 (E): CB 28.175 28.175 28.826 -0.651 RESID 212 (E): H 8.486 8.486 8.957 -0.471 RESID 213 (E): N 120.923 120.923 119.783 1.140 RESID 213 (E): C 180.145 180.145 179.259 0.886 RESID 213 (E): CA 59.008 59.008 59.124 -0.116 RESID 213 (E): CB 28.702 28.702 29.339 -0.637 RESID 213 (E): H 7.686 7.686 7.452 0.234 RESID 214 (M): N 120.367 120.367 119.058 1.309 RESID 214 (M): C 177.479 177.479 178.397 -0.918 RESID 214 (M): CA 59.799 59.799 59.733 0.066 RESID 214 (M): CB 32.189 32.189 32.632 -0.443 RESID 214 (M): H 8.438 8.438 8.446 -0.008 RESID 215 (M): N 117.265 117.265 119.005 -1.740 RESID 215 (M): C 179.727 179.727 178.384 1.343 RESID 215 (M): CA 58.940 58.940 57.264 1.676 RESID 215 (M): CB 31.807 31.807 31.519 0.288 RESID 215 (M): H 8.680 8.680 8.445 0.235 RESID 216 (T): N 117.065 117.065 114.476 2.589 RESID 216 (T): C 176.723 176.723 177.054 -0.331 RESID 216 (T): CA 66.075 66.075 66.642 -0.568 RESID 216 (T): CB 68.120 68.120 68.748 -0.628 RESID 216 (T): H 8.238 8.238 7.983 0.255 RESID 217 (A): N 123.284 123.284 124.555 -1.271 RESID 217 (A): C 179.598 179.598 178.603 0.995 RESID 217 (A): CA 54.428 54.428 54.449 -0.021 RESID 217 (A): CB 18.026 18.026 18.510 -0.484 RESID 217 (A): H 7.900 7.900 8.170 -0.270 RESID 218 (C): N 111.318 111.318 116.426 -5.108 RESID 218 (C): C 175.569 175.569 174.051 1.518 RESID 218 (C): CA 59.945 59.945 57.958 1.988 RESID 218 (C): CB 27.627 27.627 28.228 -0.601 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.487 1.062 RESID 219 (Q): C 176.515 176.515 176.537 -0.022 RESID 219 (Q): CA 57.863 57.863 57.459 0.404 RESID 219 (Q): CB 27.685 27.685 28.910 -1.225 RESID 219 (Q): H 7.437 7.437 7.306 0.131 RESID 220 (G): N 110.115 110.115 113.729 -3.614 RESID 220 (G): C 174.546 174.546 173.878 0.668 RESID 220 (G): CA 44.931 44.931 45.473 -0.542 RESID 220 (G): H 8.555 8.555 8.687 -0.132 N HA C CA CB H RESID 3 (V): -0.337 ----- -0.312 -1.901 -2.162 -0.108 RESID 4 (Q): 0.638 ----- 1.072 0.160 -0.797 -0.248 RESID 5 (N): 1.013 ----- 0.023 -3.485 -0.973 0.039 RESID 6 (L): -3.145 ----- 1.172 -0.191 -1.507 -0.464 RESID 7 (Q): -1.188 ----- -0.011 0.309 -0.914 -0.790 RESID 8 (G): 0.782 ----- 0.342 -0.134 ----- 0.405 RESID 9 (Q): 1.391 ----- -0.379 -1.168 -0.556 -0.148 RESID 10 (M): -1.448 ----- -0.138 -0.418 -0.640 -0.225 RESID 11 (V): -3.498 ----- 0.007 0.260 -1.680 0.053 RESID 12 (H): -1.519 ----- ----- 1.379 0.908 0.181 RESID 13 (Q): -0.918 ----- 0.176 -0.221 0.666 0.052 RESID 14 (A): -2.412 ----- 0.188 -0.610 -1.518 0.129 RESID 15 (I): -0.350 ----- -1.883 -0.290 -0.677 -0.282 RESID 16 (S): 1.205 ----- -0.013 -0.865 -1.179 -0.029 RESID 17 (P): ----- ----- 0.681 -0.261 -0.698 ----- RESID 18 (R): -0.279 ----- 0.992 -1.198 -1.149 0.235 RESID 19 (T): 1.306 ----- -0.735 -1.010 -0.750 0.240 RESID 20 (L): 0.030 ----- -0.322 -0.765 -1.274 -0.466 RESID 21 (N): -1.246 ----- -0.094 -1.043 -0.524 0.185 RESID 22 (A): -1.183 ----- ----- -0.698 -0.739 -0.329 RESID 23 (W): ----- ----- -1.791 -2.122 -0.502 ----- RESID 24 (V): 0.112 ----- 0.424 0.019 -0.544 0.083 RESID 25 (K): -3.431 ----- 0.073 -1.038 -1.532 0.177 RESID 26 (V): ----- ----- -0.318 -1.175 ----- ----- RESID 27 (V): 1.630 ----- 1.237 -0.834 -0.924 -0.152 RESID 28 (E): 0.938 ----- -0.680 -0.493 -0.546 0.594 RESID 29 (E): -2.033 ----- -0.356 -0.083 -0.380 -0.026 RESID 30 (K): -4.019 ----- 0.968 0.912 1.530 -0.012 RESID 31 (A): 0.024 ----- -3.091 -2.067 -1.770 0.394 RESID 32 (F): 0.022 ----- 0.399 2.894 -1.460 -0.185 RESID 33 (S): -4.720 ----- -1.212 0.173 0.002 -0.381 RESID 34 (P): ----- ----- 0.164 0.326 -1.008 ----- RESID 35 (E): -0.693 ----- -1.454 -0.726 0.198 -0.294 RESID 36 (V): -2.572 ----- -1.187 -1.503 -0.553 0.154 RESID 37 (I): -0.959 ----- 0.399 0.029 -1.439 -0.095 RESID 38 (P): ----- ----- 1.434 -1.074 -1.770 ----- RESID 39 (M): -1.516 ----- -0.736 0.100 -1.190 -0.563 RESID 40 (F): 0.741 ----- 1.467 -0.127 -1.150 -0.189 RESID 41 (S): 0.226 ----- 0.339 1.137 ----- 0.328 RESID 42 (A): -0.288 ----- 0.108 -0.282 -1.463 0.275 RESID 44 (S): 0.282 ----- 0.531 -0.026 -0.200 -0.214 RESID 45 (E): 1.966 ----- 0.553 0.208 -1.249 -0.177 RESID 46 (G): 3.561 ----- 0.551 0.170 ----- 0.639 RESID 47 (A): -4.613 ----- 1.169 0.669 -0.140 -0.092 RESID 48 (T): -6.523 ----- -0.089 -0.786 0.459 0.689 RESID 49 (P): ----- ----- -1.526 0.426 -1.900 ----- RESID 50 (Q): -1.032 ----- 1.039 0.599 0.078 0.268 RESID 51 (D): 0.004 ----- -0.806 -0.076 0.168 0.241 RESID 52 (L): 0.272 ----- -0.097 -0.295 -2.321 -0.309 RESID 53 (N): 0.717 ----- 0.552 -0.147 -1.745 0.226 RESID 54 (T): 2.167 ----- 0.217 -0.070 -1.182 0.364 RESID 55 (M): 0.131 ----- 0.086 0.357 -0.453 -0.083 RESID 56 (L): 0.090 ----- -0.093 -0.471 -1.198 0.460 RESID 57 (N): -1.034 ----- -0.190 -1.561 -1.136 -0.185 RESID 58 (T): -3.392 ----- -0.965 -1.611 -0.146 -0.341 RESID 59 (V): 5.063 ----- -0.973 2.074 -1.253 -0.188 RESID 60 (G): 2.654 ----- -0.833 -2.347 ----- 0.652 RESID 61 (G): 0.537 ----- -1.468 -1.081 ----- -0.164 RESID 62 (H): -2.905 ----- ----- -0.693 0.435 0.453 RESID 63 (Q): -4.911 ----- 1.073 0.364 -1.458 0.398 RESID 64 (A): 0.083 ----- 1.349 -0.520 -1.059 0.203 RESID 65 (A): 0.247 ----- -0.050 -0.570 -1.033 -0.275 RESID 66 (M): -3.035 ----- 1.407 -2.757 -2.871 -0.135 RESID 67 (Q): 0.989 ----- -0.071 -0.711 -1.782 0.040 RESID 68 (M): 0.998 ----- 0.731 0.707 -0.164 -0.177 RESID 69 (L): 3.191 ----- -0.474 0.501 -0.443 -0.191 RESID 70 (K): -0.711 ----- 0.158 -0.861 -1.452 -0.041 RESID 71 (E): 1.276 ----- 0.169 -0.332 -0.991 0.234 RESID 72 (T): 0.341 ----- -0.523 -0.379 -0.609 0.053 RESID 73 (I): 0.428 ----- -0.700 -0.233 -0.917 -0.253 RESID 74 (N): -0.739 ----- 1.137 -0.975 -1.336 -0.366 RESID 75 (E): 1.893 ----- 0.792 -0.158 -0.878 0.049 RESID 76 (E): 2.134 ----- 0.927 -0.565 -2.200 -0.037 RESID 77 (A): 3.006 ----- -0.716 -0.430 -1.338 0.303 RESID 78 (A): -0.942 ----- 1.767 -0.509 -1.525 -0.178 RESID 79 (E): 2.866 ----- -0.091 -0.661 -1.230 0.003 RESID 80 (W): -1.395 ----- 1.812 0.626 -0.739 -0.437 RESID 81 (D): 0.396 ----- 0.423 0.325 -1.517 -0.021 RESID 82 (R): 2.002 ----- -0.232 0.637 -0.369 0.421 RESID 83 (L): 0.044 ----- -0.426 -1.683 -0.971 -0.161 RESID 84 (H): 1.482 ----- ----- -0.091 -2.203 -0.088 RESID 85 (P): ----- ----- 0.229 0.171 -1.307 ----- RESID 86 (V): 0.785 ----- 0.782 -0.959 -0.245 -0.176 RESID 87 (H): -0.456 ----- ----- -0.340 -2.067 0.172 RESID 88 (A): -0.410 ----- -0.638 -0.636 -1.134 -0.173 RESID 89 (G): 0.437 ----- -1.428 -0.103 ----- -0.367 RESID 90 (P): ----- ----- 0.832 -0.098 -1.304 ----- RESID 91 (I): 0.099 ----- -0.338 -0.012 -0.228 0.042 RESID 92 (A): 0.140 ----- -1.889 -0.856 -1.440 -0.096 RESID 93 (P): ----- ----- 0.985 -0.881 -1.244 ----- RESID 94 (G): 8.507 ----- 0.382 -0.035 ----- 0.462 RESID 95 (Q): 1.568 ----- 0.123 -0.280 -2.556 -0.113 RESID 96 (M): 1.393 ----- 0.665 0.193 -1.381 0.025 RESID 97 (R): -2.905 ----- -1.037 -1.749 -2.356 0.099 RESID 98 (E): -1.466 ----- -0.523 -1.042 -0.922 -0.075 RESID 99 (P): ----- ----- 0.792 0.190 ----- ----- RESID 100 (R): 1.744 ----- 0.028 -2.417 -2.236 0.917 RESID 101 (G): 7.903 ----- -0.001 0.644 ----- 2.279 RESID 102 (S): -0.462 ----- 1.117 -0.714 -1.007 0.763 RESID 103 (D): -0.463 ----- 1.733 -0.597 0.240 -0.039 RESID 104 (I): 7.074 ----- -3.786 1.316 -1.692 -0.057 RESID 105 (A): -5.677 ----- -0.320 -1.523 -1.548 -0.637 RESID 106 (G): -4.335 ----- -1.766 -0.812 ----- -0.368 RESID 107 (T): -1.355 ----- 1.219 -1.473 -0.745 0.236 RESID 108 (T): -5.413 ----- -0.719 -1.163 -0.918 -0.518 RESID 109 (S): -3.593 ----- 0.918 -3.588 1.201 -0.854 RESID 110 (T): -3.816 ----- 0.427 -2.496 0.529 0.458 RESID 111 (L): -2.267 ----- 0.057 -1.271 -1.536 0.111 RESID 112 (Q): -1.921 ----- 1.474 -0.034 -0.365 -0.701 RESID 113 (E): 2.420 ----- -1.268 -1.008 -0.334 -0.943 RESID 114 (Q): -1.408 ----- -0.535 0.180 -1.955 -0.275 RESID 115 (I): -1.579 ----- 1.403 0.215 -0.427 -0.056 RESID 116 (G): 3.318 ----- -0.728 -0.138 ----- -0.120 RESID 117 (W): -1.577 ----- 0.706 1.932 -2.445 0.160 RESID 118 (M): -1.163 ----- 0.122 0.428 0.922 0.098 RESID 119 (T): -4.294 ----- -0.757 -0.818 -0.117 0.001 RESID 120 (H): 0.107 ----- ----- -0.270 -3.086 -0.593 RESID 121 (N): -0.648 ----- -1.248 -2.348 0.675 -0.341 RESID 123 (P): ----- ----- 1.246 0.470 -0.445 ----- RESID 124 (I): 0.582 ----- 1.588 0.687 -1.149 -0.376 RESID 125 (P): ----- ----- -0.085 0.387 -2.258 ----- RESID 126 (V): -2.829 ----- -0.633 -0.160 -0.810 0.931 RESID 127 (G): -1.843 ----- -0.930 -0.486 ----- -0.704 RESID 128 (E): -0.393 ----- 0.766 -1.170 -1.054 -0.082 RESID 129 (I): 1.417 ----- -1.171 -0.182 -0.559 0.051 RESID 130 (Y): -2.318 ----- 1.151 -4.671 -1.965 -0.481 RESID 131 (K): -2.710 ----- -0.854 0.204 -1.099 0.072 RESID 132 (R): -1.641 ----- 0.401 -0.160 -1.675 -0.333 RESID 133 (W): 3.676 ----- -0.527 -0.910 -0.126 0.288 RESID 134 (I): -0.352 ----- -0.070 -0.825 -0.577 0.438 RESID 135 (I): 1.535 ----- 0.369 0.367 -1.103 0.589 RESID 136 (L): 1.994 ----- 1.824 0.319 -1.101 -0.026 RESID 137 (G): 1.538 ----- -0.582 -0.046 ----- 0.106 RESID 138 (L): 0.541 ----- 0.214 -0.183 -0.604 0.999 RESID 139 (N): 0.187 ----- 0.383 -0.006 0.181 0.273 RESID 140 (K): -0.835 ----- -0.123 1.095 -0.385 -0.069 RESID 141 (I): -0.016 ----- 0.698 -0.862 -0.708 -0.016 RESID 142 (V): -1.087 ----- 1.911 -0.639 -1.125 0.247 RESID 143 (R): 0.411 ----- -0.995 -0.534 -1.408 -0.495 RESID 144 (M): -1.056 ----- -0.083 -1.141 -1.630 0.126 RESID 145 (Y): -1.885 ----- 2.359 1.204 1.061 0.091 RESID 146 (S): 1.056 ----- ----- 0.574 -2.355 0.392 RESID 147 (P): ----- ----- 0.863 -0.252 -1.330 ----- RESID 148 (T): -0.215 ----- 0.970 -0.331 0.701 0.564 RESID 149 (S): -3.282 ----- 1.480 -2.169 0.033 -0.477 RESID 150 (I): 4.730 ----- -0.138 -1.039 0.052 -0.272 RESID 151 (L): -1.935 ----- 0.946 -1.445 -0.999 -0.579 RESID 152 (D): 3.912 ----- 0.203 0.610 1.192 -0.701 RESID 153 (I): -1.153 ----- -0.921 -1.052 -0.999 -0.127 RESID 154 (R): -3.374 ----- 0.712 -0.565 -1.661 0.090 RESID 155 (Q): 0.043 ----- 1.024 -0.955 -2.850 -0.031 RESID 156 (G): 3.401 ----- -1.377 1.258 ----- 0.779 RESID 157 (P): ----- ----- -0.478 0.535 -2.432 ----- RESID 158 (K): -1.606 ----- -0.173 -1.673 -1.902 0.446 RESID 159 (E): 4.492 ----- -0.219 -0.654 0.635 -0.618 RESID 160 (P): ----- ----- 0.602 -0.240 -0.572 ----- RESID 161 (F): 3.071 ----- -0.026 0.537 -1.429 0.168 RESID 162 (R): -1.595 ----- -0.749 0.534 0.247 0.335 RESID 163 (D): -1.093 ----- 0.801 -0.024 -1.321 -0.880 RESID 164 (Y): 2.955 ----- -1.785 -1.850 -0.891 -0.078 RESID 165 (V): 1.561 ----- 0.113 -0.904 -0.572 0.231 RESID 166 (D): -1.467 ----- 0.377 -0.162 -0.206 -0.305 RESID 167 (R): -0.437 ----- 0.498 0.696 0.017 -0.041 RESID 168 (F): 4.134 ----- 0.065 -0.379 -0.380 0.397 RESID 169 (Y): -2.760 ----- 1.600 1.007 -2.134 -0.131 RESID 170 (K): 1.457 ----- 0.467 -0.391 -0.901 -0.168 RESID 171 (T): 0.813 ----- -0.789 -0.415 -0.873 -0.263 RESID 172 (L): 0.316 ----- 0.434 -0.520 -0.376 -0.232 RESID 173 (R): -1.027 ----- -0.220 -0.688 -0.704 -0.036 RESID 174 (A): 2.889 ----- 1.676 0.878 -1.542 0.216 RESID 175 (E): -1.135 ----- ----- 1.649 -1.487 0.550 RESID 176 (Q): ----- ----- 1.434 0.952 0.383 ----- RESID 177 (A): -2.842 ----- 1.834 1.487 -2.850 -0.016 RESID 178 (S): -0.284 ----- -1.267 -0.412 -0.901 -0.154 RESID 179 (Q): -1.027 ----- ----- -2.557 -0.051 -0.569 RESID 182 (K): ----- ----- -1.803 ----- ----- ----- RESID 183 (N): 0.502 ----- -1.567 -2.549 -0.221 0.043 RESID 184 (A): 1.728 ----- -1.074 -1.846 -0.295 0.476 RESID 185 (A): 1.108 ----- -0.392 -2.607 -0.950 0.362 RESID 186 (T): 3.470 ----- -1.076 -1.112 -0.225 0.042 RESID 187 (E): -0.664 ----- 0.173 0.451 -1.912 0.339 RESID 188 (T): 3.119 ----- 0.553 1.145 -2.050 -0.536 RESID 189 (L): -1.166 ----- -0.246 -0.932 -0.700 -0.009 RESID 190 (L): 0.672 ----- 2.535 -0.323 -0.628 -0.087 RESID 191 (V): 2.613 ----- -1.418 0.273 -0.753 -0.086 RESID 192 (Q): -3.881 ----- 0.007 -0.163 -0.629 -0.740 RESID 193 (N): 0.628 ----- 0.936 -0.374 -1.462 -0.674 RESID 194 (A): 2.206 ----- -1.046 -0.617 -1.679 -0.260 RESID 195 (N): -0.067 ----- -2.362 -1.271 -2.843 0.501 RESID 196 (P): ----- ----- 0.854 0.284 -0.611 ----- RESID 197 (D): -0.233 ----- 0.869 0.439 -0.460 -1.563 RESID 198 (C): -3.192 ----- 0.549 1.637 -0.595 0.475 RESID 199 (K): 0.875 ----- -0.468 0.846 -1.002 0.810 RESID 200 (T): 0.723 ----- -0.142 0.460 -0.105 -0.187 RESID 201 (I): 0.992 ----- 0.115 -0.004 -0.588 -0.342 RESID 202 (L): -1.271 ----- 1.651 -0.706 -0.516 -0.017 RESID 203 (K): 0.955 ----- 1.248 0.392 -1.869 -0.047 RESID 204 (A): -0.524 ----- 1.201 1.145 -1.835 -0.343 RESID 205 (L): -1.695 ----- 0.981 1.775 -1.409 0.136 RESID 206 (G): -2.556 ----- -3.287 -0.408 ----- -0.994 RESID 207 (P): ----- ----- 0.503 -0.901 -1.159 ----- RESID 208 (G): 3.008 ----- 0.966 0.461 ----- 0.369 RESID 209 (A): -1.283 ----- 0.262 -0.447 -0.812 -0.754 RESID 210 (T): -5.268 ----- -0.056 -1.265 0.857 0.671 RESID 211 (L): -2.511 ----- 0.780 -0.776 -1.558 0.035 RESID 212 (E): -0.469 ----- 0.611 -0.195 -0.651 -0.471 RESID 213 (E): 1.140 ----- 0.886 -0.116 -0.637 0.234 RESID 214 (M): 1.309 ----- -0.918 0.066 -0.443 -0.008 RESID 215 (M): -1.740 ----- 1.343 1.676 0.288 0.235 RESID 216 (T): 2.589 ----- -0.331 -0.568 -0.628 0.255 RESID 217 (A): -1.271 ----- 0.995 -0.021 -0.484 -0.270 RESID 218 (C): -5.108 ----- 1.518 1.988 -0.601 -0.343 RESID 219 (Q): 1.062 ----- -0.022 0.404 -1.225 0.131 RESID 220 (G): -3.614 ----- 0.668 -0.542 ----- -0.132 DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 196 Average Difference: 0.145 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 206 Average Difference: -0.093 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 214 Average Difference: 0.339 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.282 ppm Count: 196 Average Difference: 0.930 +/- 0.884 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.012 +/- 0.427 ppm ############################################################################ For conformer 76: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.968 4.823 RESID 2 (I): C 175.063 175.063 174.658 0.405 RESID 2 (I): CA 60.065 60.065 59.717 0.348 RESID 2 (I): CB 36.867 36.867 41.189 -4.322 RESID 2 (I): H 8.831 8.831 7.966 0.865 RESID 3 (V): N 123.354 123.354 123.755 -0.401 RESID 3 (V): C 173.617 173.617 173.895 -0.278 RESID 3 (V): CA 58.823 58.823 60.661 -1.838 RESID 3 (V): CB 34.329 34.329 36.464 -2.135 RESID 3 (V): H 8.860 8.860 8.958 -0.098 RESID 4 (Q): N 122.481 122.481 121.666 0.815 RESID 4 (Q): C 176.888 176.888 175.891 0.997 RESID 4 (Q): CA 54.550 54.550 54.431 0.119 RESID 4 (Q): CB 29.830 29.830 30.660 -0.830 RESID 4 (Q): H 8.296 8.296 8.560 -0.264 RESID 5 (N): N 124.947 124.947 123.967 0.980 RESID 5 (N): C 177.119 177.119 177.092 0.027 RESID 5 (N): CA 50.735 50.735 54.213 -3.478 RESID 5 (N): CB 38.044 38.044 38.953 -0.909 RESID 5 (N): H 8.826 8.826 8.804 0.022 RESID 6 (L): N 119.183 119.183 122.703 -3.520 RESID 6 (L): C 178.117 178.117 177.264 0.853 RESID 6 (L): CA 56.988 56.988 57.163 -0.175 RESID 6 (L): CB 40.486 40.486 42.040 -1.554 RESID 6 (L): H 8.105 8.105 8.617 -0.512 RESID 7 (Q): N 116.388 116.388 117.269 -0.881 RESID 7 (Q): C 176.227 176.227 175.924 0.303 RESID 7 (Q): CA 55.791 55.791 55.642 0.149 RESID 7 (Q): CB 27.704 27.704 28.924 -1.220 RESID 7 (Q): H 7.501 7.501 8.359 -0.858 RESID 8 (G): N 108.183 108.183 106.932 1.251 RESID 8 (G): C 174.173 174.173 173.916 0.257 RESID 8 (G): CA 45.064 45.064 45.124 -0.060 RESID 8 (G): H 8.026 8.026 7.618 0.408 RESID 9 (Q): N 120.487 120.487 119.215 1.272 RESID 9 (Q): C 175.131 175.131 175.500 -0.369 RESID 9 (Q): CA 53.886 53.886 55.160 -1.274 RESID 9 (Q): CB 28.735 28.735 29.258 -0.523 RESID 9 (Q): H 7.851 7.851 8.012 -0.161 RESID 10 (M): N 121.210 121.210 122.663 -1.453 RESID 10 (M): C 175.932 175.932 176.069 -0.137 RESID 10 (M): CA 53.785 53.785 54.334 -0.549 RESID 10 (M): CB 30.347 30.347 31.052 -0.705 RESID 10 (M): H 8.400 8.400 8.625 -0.225 RESID 11 (V): N 120.416 120.416 123.981 -3.565 RESID 11 (V): C 174.205 174.205 174.277 -0.072 RESID 11 (V): CA 59.235 59.235 58.969 0.266 RESID 11 (V): CB 34.596 34.596 36.233 -1.637 RESID 11 (V): H 9.040 9.040 8.991 0.049 RESID 12 (H): N 121.909 121.909 123.191 -1.282 RESID 12 (H): CA 56.870 56.870 56.138 0.732 RESID 12 (H): CB 31.668 31.668 30.710 0.958 RESID 12 (H): H 8.642 8.642 8.500 0.142 RESID 13 (Q): N 126.082 126.082 126.937 -0.855 RESID 13 (Q): C 173.720 173.720 173.772 -0.052 RESID 13 (Q): CA 53.626 53.626 54.086 -0.459 RESID 13 (Q): CB 31.475 31.475 30.890 0.585 RESID 13 (Q): H 7.896 7.896 7.727 0.169 RESID 14 (A): N 125.781 125.781 128.755 -2.974 RESID 14 (A): C 178.131 178.131 178.025 0.106 RESID 14 (A): CA 51.739 51.739 52.316 -0.577 RESID 14 (A): CB 18.009 18.009 19.610 -1.601 RESID 14 (A): H 8.247 8.247 8.380 -0.133 RESID 15 (I): N 121.877 121.877 122.234 -0.357 RESID 15 (I): C 174.650 174.650 176.512 -1.862 RESID 15 (I): CA 61.603 61.603 61.858 -0.255 RESID 15 (I): CB 37.613 37.613 38.291 -0.678 RESID 15 (I): H 8.202 8.202 8.480 -0.278 RESID 16 (S): N 123.697 123.697 122.500 1.197 RESID 16 (S): C 174.298 174.298 174.313 -0.015 RESID 16 (S): CA 55.836 55.836 56.709 -0.873 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.411 -0.027 RESID 17 (P): C 178.827 178.827 178.132 0.695 RESID 17 (P): CA 64.869 64.869 65.323 -0.454 RESID 17 (P): CB 31.142 31.142 31.819 -0.677 RESID 18 (R): N 116.504 116.504 117.186 -0.682 RESID 18 (R): C 179.351 179.351 178.178 1.173 RESID 18 (R): CA 58.833 58.833 59.081 -0.249 RESID 18 (R): CB 28.926 28.926 29.697 -0.771 RESID 18 (R): H 7.897 7.897 7.657 0.240 RESID 19 (T): N 119.908 119.908 118.031 1.877 RESID 19 (T): C 175.817 175.817 176.650 -0.833 RESID 19 (T): CA 65.762 65.762 66.931 -1.169 RESID 19 (T): CB 67.762 67.762 68.519 -0.757 RESID 19 (T): H 7.618 7.618 7.383 0.235 RESID 20 (L): N 121.346 121.346 121.316 0.030 RESID 20 (L): C 178.591 178.591 178.872 -0.281 RESID 20 (L): CA 57.830 57.830 58.604 -0.774 RESID 20 (L): CB 40.426 40.426 41.698 -1.272 RESID 20 (L): H 7.956 7.956 8.415 -0.459 RESID 21 (N): N 116.331 116.331 117.602 -1.271 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.595 -0.916 RESID 21 (N): CB 37.657 37.657 38.205 -0.548 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.745 -1.219 RESID 22 (A): CA 54.428 54.428 55.117 -0.689 RESID 22 (A): CB 17.409 17.409 18.129 -0.720 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.111 -2.205 RESID 23 (W): CA 58.122 58.122 60.214 -2.092 RESID 23 (W): CB 29.341 29.341 29.882 -0.541 RESID 24 (V): N 118.480 118.480 118.425 0.055 RESID 24 (V): C 178.306 178.306 177.885 0.421 RESID 24 (V): CA 66.097 66.097 66.089 0.008 RESID 24 (V): CB 30.675 30.675 31.221 -0.546 RESID 24 (V): H 8.221 8.221 8.133 0.088 RESID 25 (K): N 118.035 118.035 121.498 -3.463 RESID 25 (K): C 178.704 178.704 178.665 0.039 RESID 25 (K): CA 58.386 58.386 59.419 -1.034 RESID 25 (K): CB 30.792 30.792 32.337 -1.545 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.835 -0.366 RESID 26 (V): CA 65.601 65.601 66.786 -1.185 RESID 27 (V): N 120.533 120.533 118.865 1.668 RESID 27 (V): C 179.017 179.017 177.769 1.248 RESID 27 (V): CA 65.302 65.302 66.142 -0.840 RESID 27 (V): CB 29.846 29.846 30.754 -0.908 RESID 27 (V): H 7.246 7.246 7.392 -0.146 RESID 28 (E): N 119.999 119.999 118.986 1.013 RESID 28 (E): C 178.548 178.548 179.182 -0.634 RESID 28 (E): CA 58.829 58.829 59.345 -0.516 RESID 28 (E): CB 28.996 28.996 29.542 -0.546 RESID 28 (E): H 8.163 8.163 7.562 0.601 RESID 29 (E): N 116.358 116.358 117.974 -1.616 RESID 29 (E): C 178.425 178.425 178.514 -0.089 RESID 29 (E): CA 58.042 58.042 58.277 -0.235 RESID 29 (E): CB 29.953 29.953 30.114 -0.162 RESID 29 (E): H 8.002 8.002 8.091 -0.089 RESID 30 (K): N 115.943 115.943 120.065 -4.122 RESID 30 (K): C 176.723 176.723 175.786 0.937 RESID 30 (K): CA 54.979 54.979 54.097 0.882 RESID 30 (K): CB 31.428 31.428 29.901 1.527 RESID 30 (K): H 8.310 8.310 8.328 -0.018 RESID 31 (A): N 123.665 123.665 123.654 0.011 RESID 31 (A): C 174.015 174.015 177.160 -3.145 RESID 31 (A): CA 52.642 52.642 54.808 -2.166 RESID 31 (A): CB 16.588 16.588 18.564 -1.976 RESID 31 (A): H 7.781 7.781 7.433 0.348 RESID 32 (F): N 113.862 113.862 114.494 -0.632 RESID 32 (F): C 174.661 174.661 174.096 0.565 RESID 32 (F): CA 57.609 57.609 54.696 2.913 RESID 32 (F): CB 36.578 36.578 38.216 -1.638 RESID 32 (F): H 7.179 7.179 7.870 -0.691 RESID 33 (S): N 114.864 114.864 119.995 -5.131 RESID 33 (S): C 173.330 173.330 174.391 -1.061 RESID 33 (S): CA 56.575 56.575 56.817 -0.242 RESID 33 (S): CB 62.710 62.710 62.392 0.319 RESID 33 (S): H 7.105 7.105 7.433 -0.328 RESID 34 (P): C 178.587 178.587 178.362 0.225 RESID 34 (P): CA 65.758 65.758 65.391 0.367 RESID 34 (P): CB 30.853 30.853 31.830 -0.977 RESID 35 (E): N 116.240 116.240 115.709 0.531 RESID 35 (E): C 177.344 177.344 178.507 -1.163 RESID 35 (E): CA 58.325 58.325 58.939 -0.614 RESID 35 (E): CB 28.896 28.896 28.566 0.330 RESID 35 (E): H 8.506 8.506 8.742 -0.236 RESID 36 (V): N 117.206 117.206 119.740 -2.534 RESID 36 (V): C 176.812 176.812 177.968 -1.156 RESID 36 (V): CA 64.643 64.643 66.153 -1.511 RESID 36 (V): CB 30.708 30.708 31.242 -0.534 RESID 36 (V): H 8.179 8.179 8.008 0.171 RESID 37 (I): N 119.576 119.576 120.518 -0.942 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.267 0.027 RESID 37 (I): CB 34.031 34.031 35.468 -1.437 RESID 37 (I): H 7.438 7.438 7.520 -0.082 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.037 -1.046 RESID 38 (P): CB 29.647 29.647 31.406 -1.759 RESID 39 (M): N 116.413 116.413 117.184 -0.771 RESID 39 (M): C 177.328 177.328 178.427 -1.099 RESID 39 (M): CA 57.774 57.774 57.720 0.054 RESID 39 (M): CB 31.107 31.107 31.824 -0.717 RESID 39 (M): H 7.024 7.024 7.612 -0.588 RESID 40 (F): N 120.989 120.989 121.125 -0.136 RESID 40 (F): C 178.739 178.739 177.305 1.434 RESID 40 (F): CA 61.458 61.458 61.657 -0.199 RESID 40 (F): CB 37.571 37.571 38.819 -1.248 RESID 40 (F): H 8.736 8.736 8.880 -0.144 RESID 41 (S): N 114.834 114.834 114.622 0.212 RESID 41 (S): C 175.784 175.784 175.439 0.345 RESID 41 (S): CA 61.979 61.979 60.849 1.130 RESID 41 (S): H 8.329 8.329 8.010 0.319 RESID 42 (A): N 122.458 122.458 122.742 -0.284 RESID 42 (A): C 180.324 180.324 180.202 0.122 RESID 42 (A): CA 54.372 54.372 54.657 -0.285 RESID 42 (A): CB 17.418 17.418 18.874 -1.456 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.341 0.327 RESID 44 (S): C 174.789 174.789 174.237 0.552 RESID 44 (S): CA 57.032 57.032 57.090 -0.058 RESID 44 (S): CB 62.801 62.801 63.062 -0.261 RESID 44 (S): H 7.079 7.079 7.277 -0.198 RESID 45 (E): N 125.622 125.622 123.703 1.919 RESID 45 (E): C 178.227 178.227 177.668 0.559 RESID 45 (E): CA 57.752 57.752 57.554 0.198 RESID 45 (E): CB 28.288 28.288 29.531 -1.243 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.320 3.508 RESID 46 (G): C 174.318 174.318 173.749 0.569 RESID 46 (G): CA 45.438 45.438 45.260 0.178 RESID 46 (G): H 9.212 9.212 8.579 0.633 RESID 47 (A): N 120.284 120.284 124.911 -4.627 RESID 47 (A): C 178.457 178.457 177.249 1.208 RESID 47 (A): CA 52.699 52.699 52.035 0.664 RESID 47 (A): CB 19.291 19.291 19.461 -0.170 RESID 47 (A): H 7.416 7.416 7.504 -0.088 RESID 48 (T): N 109.449 109.449 116.088 -6.639 RESID 48 (T): C 174.625 174.625 174.742 -0.117 RESID 48 (T): CA 59.499 59.499 60.191 -0.692 RESID 48 (T): CB 68.913 68.913 68.345 0.568 RESID 48 (T): H 8.718 8.718 8.086 0.632 RESID 49 (P): C 176.943 176.943 178.444 -1.501 RESID 49 (P): CA 66.751 66.751 66.333 0.418 RESID 49 (P): CB 29.736 29.736 31.667 -1.931 RESID 50 (Q): N 116.424 116.424 117.447 -1.023 RESID 50 (Q): C 178.919 178.919 177.927 0.992 RESID 50 (Q): CA 59.693 59.693 59.022 0.671 RESID 50 (Q): CB 28.084 28.084 27.947 0.137 RESID 50 (Q): H 8.342 8.342 8.421 -0.079 RESID 51 (D): N 120.826 120.826 120.874 -0.048 RESID 51 (D): C 178.224 178.224 179.034 -0.810 RESID 51 (D): CA 57.228 57.228 57.342 -0.114 RESID 51 (D): CB 40.617 40.617 40.467 0.150 RESID 51 (D): H 7.919 7.919 7.734 0.185 RESID 52 (L): N 120.317 120.317 119.926 0.391 RESID 52 (L): C 178.982 178.982 178.992 -0.010 RESID 52 (L): CA 57.690 57.690 58.099 -0.409 RESID 52 (L): CB 39.442 39.442 41.733 -2.291 RESID 52 (L): H 8.039 8.039 8.315 -0.276 RESID 53 (N): N 118.163 118.163 117.446 0.717 RESID 53 (N): C 178.149 178.149 177.644 0.505 RESID 53 (N): CA 56.040 56.040 56.165 -0.125 RESID 53 (N): CB 36.716 36.716 38.492 -1.776 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.010 2.173 RESID 54 (T): C 177.093 177.093 176.847 0.246 RESID 54 (T): CA 66.747 66.747 66.852 -0.105 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 8.005 0.357 RESID 55 (M): N 120.374 120.374 120.277 0.097 RESID 55 (M): C 179.477 179.477 179.384 0.093 RESID 55 (M): CA 59.922 59.922 59.541 0.381 RESID 55 (M): CB 32.091 32.091 32.528 -0.437 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.986 0.048 RESID 56 (L): C 178.977 178.977 179.089 -0.112 RESID 56 (L): CA 57.690 57.690 58.172 -0.482 RESID 56 (L): CB 40.223 40.223 41.413 -1.190 RESID 56 (L): H 8.525 8.525 8.052 0.473 RESID 57 (N): N 116.447 116.447 117.481 -1.034 RESID 57 (N): C 177.102 177.102 177.334 -0.232 RESID 57 (N): CA 54.773 54.773 56.335 -1.562 RESID 57 (N): CB 37.490 37.490 38.656 -1.166 RESID 57 (N): H 8.375 8.375 8.559 -0.184 RESID 58 (T): N 111.724 111.724 114.993 -3.269 RESID 58 (T): C 174.958 174.958 175.929 -0.971 RESID 58 (T): CA 63.653 63.653 65.280 -1.627 RESID 58 (T): CB 68.986 68.986 69.138 -0.152 RESID 58 (T): H 7.483 7.483 7.830 -0.347 RESID 59 (V): N 120.153 120.153 115.090 5.063 RESID 59 (V): C 175.994 175.994 176.986 -0.992 RESID 59 (V): CA 62.564 62.564 60.505 2.059 RESID 59 (V): CB 30.523 30.523 31.791 -1.268 RESID 59 (V): H 7.307 7.307 7.510 -0.203 RESID 60 (G): N 113.309 113.309 110.667 2.642 RESID 60 (G): C 174.472 174.472 175.315 -0.843 RESID 60 (G): CA 44.892 44.892 47.257 -2.365 RESID 60 (G): H 8.197 8.197 7.558 0.639 RESID 61 (G): N 108.981 108.981 108.476 0.505 RESID 61 (G): C 173.931 173.931 175.404 -1.473 RESID 61 (G): CA 44.938 44.938 46.023 -1.085 RESID 61 (G): H 8.205 8.205 8.383 -0.178 RESID 62 (H): N 119.423 119.423 122.267 -2.844 RESID 62 (H): CA 55.375 55.375 56.054 -0.679 RESID 62 (H): CB 28.338 28.338 27.829 0.509 RESID 62 (H): H 8.249 8.249 7.800 0.449 RESID 63 (Q): N 120.112 120.112 125.018 -4.906 RESID 63 (Q): C 178.619 178.619 177.574 1.045 RESID 63 (Q): CA 60.016 60.016 59.683 0.333 RESID 63 (Q): CB 27.470 27.470 28.959 -1.489 RESID 63 (Q): H 8.312 8.312 7.942 0.370 RESID 64 (A): N 122.070 122.070 121.986 0.084 RESID 64 (A): C 180.645 180.645 179.346 1.299 RESID 64 (A): CA 54.363 54.363 54.967 -0.604 RESID 64 (A): CB 16.830 16.830 18.049 -1.219 RESID 64 (A): H 8.646 8.646 8.500 0.146 RESID 65 (A): N 122.101 122.101 121.911 0.190 RESID 65 (A): C 179.165 179.165 179.264 -0.099 RESID 65 (A): CA 54.323 54.323 54.966 -0.643 RESID 65 (A): CB 17.403 17.403 18.485 -1.081 RESID 65 (A): H 7.938 7.938 8.290 -0.352 RESID 66 (M): N 115.922 115.922 118.966 -3.044 RESID 66 (M): C 179.437 179.437 178.061 1.376 RESID 66 (M): CA 56.210 56.210 59.005 -2.795 RESID 66 (M): CB 29.680 29.680 32.576 -2.896 RESID 66 (M): H 8.328 8.328 8.494 -0.166 RESID 67 (Q): N 120.598 120.598 119.346 1.252 RESID 67 (Q): C 178.374 178.374 178.206 0.168 RESID 67 (Q): CA 58.420 58.420 59.206 -0.786 RESID 67 (Q): CB 26.882 26.882 28.834 -1.952 RESID 67 (Q): H 8.174 8.174 8.258 -0.084 RESID 68 (M): N 119.693 119.693 118.697 0.996 RESID 68 (M): C 179.669 179.669 178.945 0.724 RESID 68 (M): CA 58.406 58.406 57.689 0.717 RESID 68 (M): CB 31.717 31.717 31.878 -0.161 RESID 68 (M): H 7.557 7.557 7.758 -0.201 RESID 69 (L): N 123.248 123.248 120.062 3.186 RESID 69 (L): C 178.454 178.454 178.943 -0.489 RESID 69 (L): CA 58.521 58.521 58.028 0.493 RESID 69 (L): CB 40.712 40.712 41.155 -0.443 RESID 69 (L): H 8.287 8.287 8.492 -0.205 RESID 70 (K): N 119.528 119.528 120.204 -0.676 RESID 70 (K): C 178.891 178.891 178.750 0.141 RESID 70 (K): CA 59.369 59.369 60.229 -0.860 RESID 70 (K): CB 30.800 30.800 32.265 -1.465 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 117.770 1.289 RESID 71 (E): C 179.464 179.464 179.351 0.113 RESID 71 (E): CA 59.103 59.103 59.194 -0.091 RESID 71 (E): CB 28.395 28.395 29.220 -0.825 RESID 71 (E): H 8.163 8.163 7.937 0.226 RESID 72 (T): N 117.976 117.976 117.672 0.304 RESID 72 (T): C 175.916 175.916 176.444 -0.528 RESID 72 (T): CA 66.907 66.907 67.310 -0.403 RESID 72 (T): CB 68.163 68.163 68.757 -0.594 RESID 72 (T): H 7.794 7.794 7.731 0.063 RESID 73 (I): N 122.293 122.293 121.359 0.934 RESID 73 (I): C 176.844 176.844 177.582 -0.738 RESID 73 (I): CA 65.347 65.347 66.054 -0.707 RESID 73 (I): CB 37.020 37.020 37.904 -0.883 RESID 73 (I): H 8.260 8.260 8.514 -0.254 RESID 74 (N): N 116.956 116.956 117.661 -0.705 RESID 74 (N): C 178.642 178.642 177.448 1.194 RESID 74 (N): CA 55.588 55.588 56.559 -0.971 RESID 74 (N): CB 37.023 37.023 38.355 -1.332 RESID 74 (N): H 8.165 8.165 8.532 -0.367 RESID 75 (E): N 122.128 122.128 120.028 2.100 RESID 75 (E): C 179.549 179.549 178.779 0.770 RESID 75 (E): CA 58.896 58.896 59.487 -0.591 RESID 75 (E): CB 28.408 28.408 29.445 -1.036 RESID 75 (E): H 7.915 7.915 7.859 0.056 RESID 76 (E): N 120.857 120.857 118.720 2.137 RESID 76 (E): C 179.419 179.419 178.469 0.950 RESID 76 (E): CA 57.647 57.647 58.270 -0.623 RESID 76 (E): CB 26.078 26.078 28.337 -2.259 RESID 76 (E): H 8.090 8.090 8.107 -0.017 RESID 77 (A): N 124.318 124.318 121.302 3.016 RESID 77 (A): C 178.886 178.886 179.592 -0.706 RESID 77 (A): CA 54.437 54.437 54.875 -0.438 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.944 0.302 RESID 78 (A): N 119.667 119.667 120.183 -0.516 RESID 78 (A): C 181.374 181.374 180.271 1.103 RESID 78 (A): CA 54.261 54.261 54.675 -0.414 RESID 78 (A): CB 16.777 16.777 18.242 -1.465 RESID 78 (A): H 7.439 7.439 7.682 -0.243 RESID 79 (E): N 121.472 121.472 119.546 1.926 RESID 79 (E): C 178.435 178.435 178.308 0.127 RESID 79 (E): CA 58.099 58.099 59.015 -0.916 RESID 79 (E): CB 28.086 28.086 29.373 -1.287 RESID 79 (E): H 7.696 7.696 7.739 -0.043 RESID 80 (W): N 121.572 121.572 122.961 -1.389 RESID 80 (W): C 179.617 179.617 177.903 1.714 RESID 80 (W): CA 61.361 61.361 60.798 0.563 RESID 80 (W): CB 28.839 28.839 29.613 -0.774 RESID 80 (W): H 8.413 8.413 8.857 -0.444 RESID 81 (D): N 120.002 120.002 119.010 0.992 RESID 81 (D): C 178.558 178.558 178.364 0.194 RESID 81 (D): CA 57.136 57.136 56.871 0.265 RESID 81 (D): CB 38.951 38.951 40.389 -1.438 RESID 81 (D): H 8.161 8.161 8.187 -0.026 RESID 82 (R): N 121.010 121.010 118.671 2.339 RESID 82 (R): C 178.218 178.218 178.663 -0.445 RESID 82 (R): CA 58.773 58.773 58.279 0.494 RESID 82 (R): CB 29.605 29.605 30.043 -0.438 RESID 82 (R): H 7.766 7.766 7.394 0.372 RESID 83 (L): N 117.107 117.107 117.683 -0.576 RESID 83 (L): C 176.303 176.303 176.743 -0.440 RESID 83 (L): CA 54.728 54.728 56.418 -1.690 RESID 83 (L): CB 41.570 41.570 42.391 -0.821 RESID 83 (L): H 7.525 7.525 7.688 -0.163 RESID 84 (H): N 117.358 117.358 115.761 1.597 RESID 84 (H): CA 52.667 52.667 52.722 -0.055 RESID 84 (H): CB 26.492 26.492 28.685 -2.193 RESID 84 (H): H 7.603 7.603 7.700 -0.097 RESID 85 (P): C 177.121 177.121 176.930 0.191 RESID 85 (P): CA 62.693 62.693 62.545 0.148 RESID 85 (P): CB 30.970 30.970 32.267 -1.297 RESID 86 (V): N 121.059 121.059 120.068 0.991 RESID 86 (V): C 176.303 176.303 175.418 0.885 RESID 86 (V): CA 61.702 61.702 62.690 -0.988 RESID 86 (V): CB 31.957 31.957 32.281 -0.324 RESID 86 (V): H 8.126 8.126 8.288 -0.162 RESID 87 (H): N 125.415 125.415 125.591 -0.176 RESID 87 (H): CA 55.425 55.425 55.824 -0.399 RESID 87 (H): CB 29.192 29.192 31.161 -1.969 RESID 87 (H): H 8.746 8.746 8.573 0.173 RESID 88 (A): N 127.648 127.648 127.878 -0.230 RESID 88 (A): C 177.480 177.480 178.093 -0.613 RESID 88 (A): CA 51.855 51.855 52.657 -0.802 RESID 88 (A): CB 18.400 18.400 19.124 -0.724 RESID 88 (A): H 8.377 8.377 8.660 -0.283 RESID 89 (G): N 109.302 109.302 109.496 -0.194 RESID 89 (G): C 171.236 171.236 172.783 -1.547 RESID 89 (G): CA 43.948 43.948 44.128 -0.180 RESID 89 (G): H 7.929 7.929 8.323 -0.394 RESID 90 (P): C 176.953 176.953 176.107 0.846 RESID 90 (P): CA 62.511 62.511 62.626 -0.115 RESID 90 (P): CB 31.228 31.228 32.484 -1.256 RESID 91 (I): N 122.181 122.181 122.073 0.108 RESID 91 (I): C 175.776 175.776 176.104 -0.328 RESID 91 (I): CA 59.711 59.711 59.703 0.008 RESID 91 (I): CB 37.679 37.679 37.881 -0.202 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.567 0.179 RESID 92 (A): C 175.049 175.049 176.941 -1.892 RESID 92 (A): CA 50.054 50.054 50.914 -0.860 RESID 92 (A): CB 17.059 17.059 18.505 -1.446 RESID 92 (A): H 8.260 8.260 8.357 -0.097 RESID 93 (P): C 178.165 178.165 177.165 1.000 RESID 93 (P): CA 63.580 63.580 64.470 -0.890 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.723 8.552 RESID 94 (G): C 174.269 174.269 173.923 0.346 RESID 94 (G): CA 44.895 44.895 44.947 -0.052 RESID 94 (G): H 8.610 8.610 8.147 0.463 RESID 95 (Q): N 120.052 120.052 118.483 1.569 RESID 95 (Q): C 175.195 175.195 175.137 0.058 RESID 95 (Q): CA 54.175 54.175 54.163 0.012 RESID 95 (Q): CB 28.925 28.925 31.216 -2.291 RESID 95 (Q): H 7.785 7.785 7.899 -0.114 RESID 96 (M): N 121.572 121.572 120.168 1.404 RESID 96 (M): C 176.072 176.072 175.446 0.626 RESID 96 (M): CA 54.297 54.297 54.263 0.035 RESID 96 (M): CB 33.491 33.491 34.988 -1.497 RESID 96 (M): H 8.414 8.414 8.366 0.048 RESID 97 (R): N 123.907 123.907 126.958 -3.051 RESID 97 (R): C 174.875 174.875 175.915 -1.040 RESID 97 (R): CA 54.851 54.851 56.673 -1.822 RESID 97 (R): CB 29.102 29.102 31.426 -2.324 RESID 97 (R): H 8.664 8.664 8.565 0.099 RESID 98 (E): N 123.482 123.482 124.956 -1.474 RESID 98 (E): C 174.698 174.698 175.262 -0.564 RESID 98 (E): CA 53.830 53.830 54.818 -0.988 RESID 98 (E): CB 28.870 28.870 29.787 -0.917 RESID 98 (E): H 8.642 8.642 8.726 -0.084 RESID 99 (P): C 177.311 177.311 176.535 0.776 RESID 99 (P): CA 62.255 62.255 62.060 0.195 RESID 100 (R): N 122.208 122.208 120.548 1.660 RESID 100 (R): C 178.541 178.541 178.525 0.016 RESID 100 (R): CA 52.801 52.801 55.175 -2.374 RESID 100 (R): CB 29.642 29.642 31.801 -2.159 RESID 100 (R): H 9.697 9.697 8.719 0.978 RESID 101 (G): N 117.170 117.170 109.285 7.885 RESID 101 (G): C 176.082 176.082 176.091 -0.009 RESID 101 (G): CA 48.020 48.020 47.369 0.651 RESID 101 (G): H 11.573 11.573 9.266 2.307 RESID 102 (S): N 115.094 115.094 115.554 -0.460 RESID 102 (S): C 176.937 176.937 175.818 1.119 RESID 102 (S): CA 60.434 60.434 61.148 -0.714 RESID 102 (S): CB 61.273 61.273 62.281 -1.008 RESID 102 (S): H 9.196 9.196 8.431 0.765 RESID 103 (D): N 123.328 123.328 123.782 -0.454 RESID 103 (D): C 179.792 179.792 178.066 1.726 RESID 103 (D): CA 56.436 56.436 57.038 -0.602 RESID 103 (D): CB 40.620 40.620 40.384 0.236 RESID 103 (D): H 7.310 7.310 7.352 -0.042 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.512 -3.792 RESID 104 (I): CA 65.307 65.307 63.995 1.312 RESID 104 (I): CB 35.733 35.733 37.433 -1.700 RESID 104 (I): H 7.372 7.372 7.439 -0.067 RESID 105 (A): N 112.554 112.554 118.248 -5.694 RESID 105 (A): C 177.247 177.247 177.573 -0.326 RESID 105 (A): CA 50.100 50.100 51.634 -1.534 RESID 105 (A): CB 17.583 17.583 19.135 -1.552 RESID 105 (A): H 6.904 6.904 7.550 -0.646 RESID 106 (G): N 102.538 102.538 106.872 -4.334 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.744 -0.817 RESID 106 (G): H 6.898 6.898 7.269 -0.371 RESID 107 (T): N 113.544 113.544 114.897 -1.353 RESID 107 (T): C 177.016 177.016 175.794 1.222 RESID 107 (T): CA 63.516 63.516 64.993 -1.476 RESID 107 (T): CB 68.163 68.163 68.911 -0.748 RESID 107 (T): H 8.163 8.163 7.929 0.234 RESID 108 (T): N 106.573 106.573 111.994 -5.421 RESID 108 (T): C 173.268 173.268 173.985 -0.717 RESID 108 (T): CA 60.605 60.605 61.759 -1.154 RESID 108 (T): CB 68.841 68.841 69.753 -0.912 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 116.136 -3.600 RESID 109 (S): C 174.094 174.094 173.186 0.908 RESID 109 (S): CA 53.701 53.701 57.297 -3.595 RESID 109 (S): CB 65.895 65.895 64.690 1.205 RESID 109 (S): H 7.060 7.060 7.919 -0.859 RESID 110 (T): N 113.004 113.004 116.838 -3.834 RESID 110 (T): C 175.876 175.876 175.452 0.424 RESID 110 (T): CA 59.162 59.162 61.648 -2.486 RESID 110 (T): CB 70.769 70.769 70.223 0.546 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.679 -2.712 RESID 111 (L): C 178.174 178.174 178.142 0.032 RESID 111 (L): CA 56.860 56.860 58.255 -1.395 RESID 111 (L): CB 39.984 39.984 41.525 -1.540 RESID 111 (L): H 8.741 8.741 8.599 0.142 RESID 112 (Q): N 116.024 116.024 117.806 -1.782 RESID 112 (Q): C 179.694 179.694 177.922 1.772 RESID 112 (Q): CA 59.104 59.104 59.635 -0.531 RESID 112 (Q): CB 26.831 26.831 27.720 -0.889 RESID 112 (Q): H 8.081 8.081 8.730 -0.649 RESID 113 (E): N 121.141 121.141 118.711 2.430 RESID 113 (E): C 177.759 177.759 179.059 -1.300 RESID 113 (E): CA 58.358 58.358 59.345 -0.987 RESID 113 (E): CB 28.283 28.283 28.683 -0.400 RESID 113 (E): H 7.593 7.593 8.476 -0.883 RESID 114 (Q): N 118.198 118.198 119.595 -1.397 RESID 114 (Q): C 178.242 178.242 178.782 -0.540 RESID 114 (Q): CA 59.583 59.583 59.377 0.206 RESID 114 (Q): CB 26.944 26.944 28.927 -1.983 RESID 114 (Q): H 7.933 7.933 8.206 -0.273 RESID 115 (I): N 118.448 118.448 120.045 -1.597 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.155 65.155 64.969 0.186 RESID 115 (I): CB 37.279 37.279 37.738 -0.459 RESID 115 (I): H 8.568 8.568 8.648 -0.080 RESID 116 (G): N 111.302 111.302 107.972 3.330 RESID 116 (G): C 176.050 176.050 176.792 -0.742 RESID 116 (G): CA 46.771 46.771 46.913 -0.141 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.464 -1.588 RESID 117 (W): C 178.942 178.942 178.247 0.695 RESID 117 (W): CA 61.621 61.621 59.704 1.917 RESID 117 (W): CB 26.857 26.857 29.300 -2.443 RESID 117 (W): H 8.199 8.199 8.045 0.154 RESID 118 (M): N 116.528 116.528 117.684 -1.156 RESID 118 (M): C 177.384 177.384 177.272 0.112 RESID 118 (M): CA 59.275 59.275 58.850 0.425 RESID 118 (M): CB 33.959 33.959 33.049 0.910 RESID 118 (M): H 8.442 8.442 8.352 0.090 RESID 119 (T): N 105.036 105.036 107.918 -2.882 RESID 119 (T): C 173.698 173.698 174.500 -0.802 RESID 119 (T): CA 60.667 60.667 61.797 -1.130 RESID 119 (T): CB 69.513 69.513 69.626 -0.113 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.767 0.061 RESID 120 (H): CA 56.865 56.865 57.162 -0.297 RESID 120 (H): CB 28.064 28.064 31.170 -3.106 RESID 120 (H): H 7.160 7.160 7.765 -0.605 RESID 121 (N): N 119.862 119.862 120.645 -0.783 RESID 121 (N): C 172.676 172.676 173.944 -1.268 RESID 121 (N): CA 48.832 48.832 51.251 -2.419 RESID 121 (N): CB 39.097 39.097 38.395 0.702 RESID 121 (N): H 7.310 7.310 7.763 -0.453 RESID 123 (P): C 177.534 177.534 176.295 1.239 RESID 123 (P): CA 63.741 63.741 63.252 0.490 RESID 123 (P): CB 31.775 31.775 32.218 -0.443 RESID 124 (I): N 122.925 122.925 122.365 0.560 RESID 124 (I): C 176.283 176.283 174.701 1.582 RESID 124 (I): CA 58.730 58.730 58.029 0.701 RESID 124 (I): CB 37.233 37.233 38.378 -1.145 RESID 124 (I): H 8.174 8.174 8.551 -0.377 RESID 125 (P): C 176.868 176.868 176.958 -0.090 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.044 -2.262 RESID 126 (V): N 116.272 116.272 119.100 -2.828 RESID 126 (V): C 176.584 176.584 177.223 -0.639 RESID 126 (V): CA 65.369 65.369 65.539 -0.170 RESID 126 (V): CB 29.835 29.835 30.657 -0.822 RESID 126 (V): H 8.968 8.968 8.047 0.921 RESID 127 (G): N 106.453 106.453 108.300 -1.847 RESID 127 (G): C 174.703 174.703 175.638 -0.935 RESID 127 (G): CA 46.759 46.759 47.250 -0.491 RESID 127 (G): H 7.649 7.649 8.361 -0.712 RESID 128 (E): N 121.659 121.659 122.065 -0.406 RESID 128 (E): C 179.564 179.564 178.801 0.763 RESID 128 (E): CA 57.803 57.803 58.983 -1.180 RESID 128 (E): CB 28.427 28.427 29.486 -1.059 RESID 128 (E): H 7.491 7.491 7.575 -0.084 RESID 129 (I): N 121.519 121.519 120.096 1.423 RESID 129 (I): C 176.160 176.160 177.329 -1.169 RESID 129 (I): CA 64.796 64.796 64.975 -0.179 RESID 129 (I): CB 37.048 37.048 37.602 -0.554 RESID 129 (I): H 7.994 7.994 7.949 0.045 RESID 130 (Y): N 117.160 117.160 119.481 -2.321 RESID 130 (Y): C 178.253 178.253 177.104 1.149 RESID 130 (Y): CA 55.169 55.169 59.837 -4.668 RESID 130 (Y): CB 35.832 35.832 37.797 -1.965 RESID 130 (Y): H 7.161 7.161 7.647 -0.486 RESID 131 (K): N 116.788 116.788 119.513 -2.725 RESID 131 (K): C 177.725 177.725 178.564 -0.839 RESID 131 (K): CA 59.987 59.987 59.800 0.187 RESID 131 (K): CB 31.065 31.065 32.188 -1.123 RESID 131 (K): H 7.892 7.892 7.826 0.066 RESID 132 (R): N 118.026 118.026 119.675 -1.649 RESID 132 (R): C 179.174 179.174 178.757 0.417 RESID 132 (R): CA 59.443 59.443 59.600 -0.157 RESID 132 (R): CB 28.352 28.352 30.005 -1.653 RESID 132 (R): H 7.443 7.443 7.783 -0.340 RESID 133 (W): N 122.221 122.221 118.539 3.682 RESID 133 (W): C 178.412 178.412 178.935 -0.523 RESID 133 (W): CA 57.964 57.964 58.841 -0.877 RESID 133 (W): CB 28.473 28.473 28.606 -0.133 RESID 133 (W): H 7.838 7.838 7.545 0.293 RESID 134 (I): N 119.651 119.651 120.012 -0.361 RESID 134 (I): C 178.206 178.206 178.265 -0.059 RESID 134 (I): CA 64.967 64.967 65.786 -0.819 RESID 134 (I): CB 36.899 36.899 37.457 -0.558 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.015 1.548 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.746 65.746 65.370 0.376 RESID 135 (I): CB 36.587 36.587 37.690 -1.103 RESID 135 (I): H 8.721 8.721 8.126 0.595 RESID 136 (L): N 122.910 122.910 120.920 1.990 RESID 136 (L): C 180.667 180.667 178.846 1.821 RESID 136 (L): CA 58.362 58.362 58.044 0.318 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.223 -0.028 RESID 137 (G): N 108.300 108.300 106.776 1.524 RESID 137 (G): C 175.559 175.559 176.149 -0.590 RESID 137 (G): CA 47.114 47.114 47.166 -0.052 RESID 137 (G): H 8.104 8.104 7.999 0.105 RESID 138 (L): N 123.101 123.101 122.564 0.537 RESID 138 (L): C 178.850 178.850 178.659 0.191 RESID 138 (L): CA 57.568 57.568 57.765 -0.197 RESID 138 (L): CB 40.986 40.986 41.598 -0.612 RESID 138 (L): H 9.333 9.333 8.335 0.998 RESID 139 (N): N 117.852 117.852 117.659 0.193 RESID 139 (N): C 177.742 177.742 177.381 0.361 RESID 139 (N): CA 56.533 56.533 56.538 -0.004 RESID 139 (N): CB 38.540 38.540 38.365 0.175 RESID 139 (N): H 8.600 8.600 8.334 0.266 RESID 140 (K): N 119.693 119.693 120.549 -0.856 RESID 140 (K): C 178.941 178.941 179.083 -0.142 RESID 140 (K): CA 59.532 59.532 58.508 1.024 RESID 140 (K): CB 31.590 31.590 32.020 -0.430 RESID 140 (K): H 7.498 7.498 7.574 -0.076 RESID 141 (I): N 120.496 120.496 120.544 -0.048 RESID 141 (I): C 178.242 178.242 177.623 0.619 RESID 141 (I): CA 64.715 64.715 65.646 -0.931 RESID 141 (I): CB 37.361 37.361 38.162 -0.801 RESID 141 (I): H 7.830 7.830 7.874 -0.044 RESID 142 (V): N 118.907 118.907 120.267 -1.360 RESID 142 (V): C 178.837 178.837 176.867 1.970 RESID 142 (V): CA 65.073 65.073 65.941 -0.868 RESID 142 (V): CB 30.815 30.815 32.022 -1.206 RESID 142 (V): H 8.405 8.405 8.193 0.212 RESID 143 (R): N 118.053 118.053 116.991 1.062 RESID 143 (R): C 177.905 177.905 178.448 -0.543 RESID 143 (R): CA 57.985 57.985 58.755 -0.770 RESID 143 (R): CB 29.022 29.022 30.464 -1.442 RESID 143 (R): H 7.497 7.497 7.941 -0.444 RESID 144 (M): N 117.938 117.938 117.444 0.494 RESID 144 (M): C 177.038 177.038 176.540 0.498 RESID 144 (M): CA 57.002 57.002 57.570 -0.568 RESID 144 (M): CB 31.937 31.937 33.507 -1.570 RESID 144 (M): H 7.794 7.794 7.455 0.339 RESID 145 (Y): N 117.996 117.996 119.787 -1.791 RESID 145 (Y): C 175.823 175.823 174.733 1.090 RESID 145 (Y): CA 58.392 58.392 59.689 -1.297 RESID 145 (Y): CB 38.055 38.055 37.801 0.254 RESID 145 (Y): H 7.957 7.957 7.787 0.170 RESID 146 (S): N 117.703 117.703 118.748 -1.045 RESID 146 (S): CA 55.843 55.843 55.962 -0.119 RESID 146 (S): CB 62.819 62.819 64.331 -1.512 RESID 146 (S): H 7.816 7.816 8.138 -0.322 RESID 147 (P): C 177.307 177.307 176.659 0.648 RESID 147 (P): CA 62.982 62.982 62.841 0.141 RESID 147 (P): CB 31.105 31.105 32.517 -1.412 RESID 148 (T): N 114.189 114.189 110.675 3.514 RESID 148 (T): C 174.384 174.384 173.652 0.732 RESID 148 (T): CA 61.754 61.754 59.728 2.026 RESID 148 (T): CB 69.126 69.126 69.998 -0.872 RESID 148 (T): H 8.243 8.243 7.906 0.337 RESID 149 (S): N 118.039 118.039 117.523 0.516 RESID 149 (S): C 176.049 176.049 173.177 2.872 RESID 149 (S): CA 57.084 57.084 57.710 -0.626 RESID 149 (S): CB 63.773 63.773 64.286 -0.513 RESID 149 (S): H 8.209 8.209 8.501 -0.292 RESID 150 (I): N 123.218 123.218 125.367 -2.149 RESID 150 (I): C 175.838 175.838 175.083 0.755 RESID 150 (I): CA 61.409 61.409 61.767 -0.358 RESID 150 (I): CB 37.304 37.304 37.939 -0.635 RESID 150 (I): H 8.462 8.462 8.588 -0.126 RESID 151 (L): N 120.025 120.025 123.462 -3.437 RESID 151 (L): C 177.716 177.716 177.180 0.536 RESID 151 (L): CA 56.064 56.064 57.536 -1.472 RESID 151 (L): CB 40.557 40.557 42.121 -1.564 RESID 151 (L): H 7.571 7.571 8.357 -0.786 RESID 152 (D): N 116.908 116.908 115.532 1.376 RESID 152 (D): C 175.895 175.895 176.313 -0.418 RESID 152 (D): CA 53.746 53.746 53.090 0.656 RESID 152 (D): CB 41.286 41.286 40.360 0.926 RESID 152 (D): H 7.630 7.630 8.419 -0.789 RESID 153 (I): N 122.319 122.319 123.924 -1.605 RESID 153 (I): C 173.853 173.853 174.835 -0.982 RESID 153 (I): CA 59.638 59.638 60.859 -1.221 RESID 153 (I): CB 34.747 34.747 35.771 -1.024 RESID 153 (I): H 7.403 7.403 7.566 -0.163 RESID 154 (R): N 124.387 124.387 126.041 -1.654 RESID 154 (R): C 175.827 175.827 175.119 0.708 RESID 154 (R): CA 53.765 53.765 53.921 -0.156 RESID 154 (R): CB 31.680 31.680 32.669 -0.989 RESID 154 (R): H 8.139 8.139 7.885 0.254 RESID 155 (Q): N 127.249 127.249 125.478 1.771 RESID 155 (Q): C 177.138 177.138 176.331 0.807 RESID 155 (Q): CA 55.402 55.402 56.205 -0.802 RESID 155 (Q): CB 26.369 26.369 29.043 -2.674 RESID 155 (Q): H 7.672 7.672 7.683 -0.011 RESID 156 (G): N 116.938 116.938 113.574 3.364 RESID 156 (G): C 173.487 173.487 174.854 -1.367 RESID 156 (G): CA 44.636 44.636 43.407 1.228 RESID 156 (G): H 9.758 9.758 9.086 0.672 RESID 157 (P): C 177.032 177.032 177.319 -0.287 RESID 157 (P): CA 65.230 65.230 64.671 0.559 RESID 157 (P): CB 29.734 29.734 32.143 -2.409 RESID 158 (K): N 115.461 115.461 118.201 -2.740 RESID 158 (K): C 175.647 175.647 175.840 -0.193 RESID 158 (K): CA 53.583 53.583 55.146 -1.563 RESID 158 (K): CB 31.253 31.253 33.151 -1.898 RESID 158 (K): H 8.450 8.450 7.865 0.585 RESID 159 (E): N 126.095 126.095 122.834 3.261 RESID 159 (E): C 174.613 174.613 174.640 -0.027 RESID 159 (E): CA 53.043 53.043 54.357 -1.314 RESID 159 (E): CB 30.960 30.960 30.537 0.423 RESID 159 (E): H 6.953 6.953 7.592 -0.639 RESID 160 (P): C 177.565 177.565 176.945 0.620 RESID 160 (P): CA 62.981 62.981 63.237 -0.256 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 125.193 3.094 RESID 161 (F): C 176.802 176.802 176.858 -0.056 RESID 161 (F): CA 62.535 62.535 62.328 0.207 RESID 161 (F): CB 38.448 38.448 39.708 -1.260 RESID 161 (F): H 9.394 9.394 9.183 0.211 RESID 162 (R): N 116.012 116.012 117.529 -1.517 RESID 162 (R): C 177.306 177.306 178.043 -0.737 RESID 162 (R): CA 59.309 59.309 58.676 0.633 RESID 162 (R): CB 28.973 28.973 28.724 0.249 RESID 162 (R): H 8.971 8.971 8.387 0.584 RESID 163 (D): N 119.311 119.311 120.431 -1.120 RESID 163 (D): C 178.200 178.200 177.364 0.836 RESID 163 (D): CA 56.674 56.674 56.713 -0.039 RESID 163 (D): CB 39.404 39.404 40.707 -1.303 RESID 163 (D): H 6.904 6.904 7.788 -0.884 RESID 164 (Y): N 124.751 124.751 121.844 2.907 RESID 164 (Y): C 175.827 175.827 177.622 -1.795 RESID 164 (Y): CA 59.022 59.022 60.876 -1.854 RESID 164 (Y): CB 37.334 37.334 38.209 -0.875 RESID 164 (Y): H 7.530 7.530 7.611 -0.081 RESID 165 (V): N 120.451 120.451 118.890 1.561 RESID 165 (V): C 177.809 177.809 177.685 0.124 RESID 165 (V): CA 65.890 65.890 66.792 -0.902 RESID 165 (V): CB 30.516 30.516 31.107 -0.591 RESID 165 (V): H 8.199 8.199 7.976 0.223 RESID 166 (D): N 117.911 117.911 119.435 -1.524 RESID 166 (D): C 178.810 178.810 178.555 0.255 RESID 166 (D): CA 57.211 57.211 57.377 -0.166 RESID 166 (D): CB 40.419 40.419 40.601 -0.182 RESID 166 (D): H 7.436 7.436 7.779 -0.343 RESID 167 (R): N 119.417 119.417 119.488 -0.071 RESID 167 (R): C 178.956 178.956 178.863 0.093 RESID 167 (R): CA 59.500 59.500 58.831 0.669 RESID 167 (R): CB 29.748 29.748 29.784 -0.036 RESID 167 (R): H 7.846 7.846 7.918 -0.072 RESID 168 (F): N 124.802 124.802 121.733 3.069 RESID 168 (F): C 177.173 177.173 177.020 0.153 RESID 168 (F): CA 61.738 61.738 61.908 -0.170 RESID 168 (F): CB 38.397 38.397 38.770 -0.373 RESID 168 (F): H 8.937 8.937 8.589 0.348 RESID 169 (Y): N 116.773 116.773 119.597 -2.824 RESID 169 (Y): C 178.933 178.933 177.294 1.639 RESID 169 (Y): CA 62.795 62.795 61.674 1.121 RESID 169 (Y): CB 36.463 36.463 38.583 -2.120 RESID 169 (Y): H 8.588 8.588 8.725 -0.137 RESID 170 (K): N 121.137 121.137 119.585 1.552 RESID 170 (K): C 179.460 179.460 178.941 0.519 RESID 170 (K): CA 59.469 59.469 59.831 -0.362 RESID 170 (K): CB 31.416 31.416 32.291 -0.875 RESID 170 (K): H 8.188 8.188 8.345 -0.157 RESID 171 (T): N 117.164 117.164 116.415 0.749 RESID 171 (T): C 175.757 175.757 176.565 -0.808 RESID 171 (T): CA 65.985 65.985 66.159 -0.174 RESID 171 (T): CB 67.866 67.866 68.646 -0.780 RESID 171 (T): H 7.593 7.593 7.863 -0.270 RESID 172 (L): N 122.652 122.652 122.512 0.140 RESID 172 (L): C 178.272 178.272 178.014 0.258 RESID 172 (L): CA 57.093 57.093 57.535 -0.442 RESID 172 (L): CB 41.061 41.061 41.458 -0.397 RESID 172 (L): H 7.822 7.822 8.072 -0.250 RESID 173 (R): N 116.836 116.836 118.058 -1.222 RESID 173 (R): C 177.861 177.861 177.632 0.229 RESID 173 (R): CA 57.454 57.454 58.216 -0.762 RESID 173 (R): CB 28.836 28.836 29.606 -0.770 RESID 173 (R): H 7.868 7.868 7.913 -0.045 RESID 174 (A): N 122.072 122.072 119.473 2.599 RESID 174 (A): C 178.754 178.754 177.334 1.420 RESID 174 (A): CA 53.140 53.140 52.255 0.885 RESID 174 (A): CB 17.696 17.696 19.125 -1.429 RESID 174 (A): H 7.502 7.502 7.300 0.202 RESID 175 (E): N 118.608 118.608 119.419 -0.811 RESID 175 (E): CA 56.862 56.862 55.554 1.308 RESID 175 (E): CB 29.061 29.061 30.602 -1.541 RESID 175 (E): H 7.891 7.891 7.368 0.523 RESID 176 (Q): C 176.010 176.010 174.470 1.540 RESID 176 (Q): CA 55.871 55.871 54.360 1.511 RESID 176 (Q): CB 27.612 27.612 26.936 0.676 RESID 177 (A): N 123.211 123.211 125.232 -2.021 RESID 177 (A): C 177.935 177.935 176.411 1.524 RESID 177 (A): CA 52.492 52.492 50.574 1.918 RESID 177 (A): CB 18.267 18.267 21.761 -3.494 RESID 177 (A): H 7.910 7.910 7.788 0.122 RESID 178 (S): N 114.405 114.405 114.648 -0.243 RESID 178 (S): C 174.829 174.829 176.396 -1.567 RESID 178 (S): CA 57.818 57.818 57.860 -0.042 RESID 178 (S): CB 63.324 63.324 64.613 -1.289 RESID 178 (S): H 8.050 8.050 8.715 -0.665 RESID 179 (Q): N 121.601 121.601 122.740 -1.139 RESID 179 (Q): CA 56.477 56.477 59.195 -2.718 RESID 179 (Q): CB 28.612 28.612 28.633 -0.021 RESID 179 (Q): H 8.387 8.387 8.944 -0.557 RESID 182 (K): C 177.038 177.038 178.800 -1.762 RESID 183 (N): N 119.440 119.440 118.966 0.474 RESID 183 (N): C 175.535 175.535 177.095 -1.560 RESID 183 (N): CA 53.510 53.510 56.063 -2.553 RESID 183 (N): CB 38.063 38.063 38.274 -0.211 RESID 183 (N): H 8.361 8.361 8.331 0.030 RESID 184 (A): N 123.874 123.874 122.155 1.719 RESID 184 (A): C 178.395 178.395 179.474 -1.079 RESID 184 (A): CA 53.252 53.252 55.098 -1.846 RESID 184 (A): CB 18.013 18.013 18.309 -0.296 RESID 184 (A): H 8.113 8.113 7.646 0.467 RESID 185 (A): N 122.374 122.374 121.270 1.104 RESID 185 (A): C 179.011 179.011 179.402 -0.391 RESID 185 (A): CA 52.991 52.991 55.605 -2.614 RESID 185 (A): CB 17.509 17.509 18.475 -0.966 RESID 185 (A): H 8.228 8.228 7.876 0.352 RESID 186 (T): N 114.868 114.868 111.398 3.470 RESID 186 (T): C 175.524 175.524 176.586 -1.062 RESID 186 (T): CA 64.805 64.805 65.906 -1.101 RESID 186 (T): CB 68.599 68.599 68.816 -0.217 RESID 186 (T): H 8.065 8.065 8.026 0.039 RESID 187 (E): N 120.429 120.429 121.098 -0.669 RESID 187 (E): C 177.966 177.966 177.771 0.195 RESID 187 (E): CA 59.121 59.121 58.621 0.500 RESID 187 (E): CB 28.388 28.388 30.293 -1.905 RESID 187 (E): H 8.501 8.501 8.162 0.339 RESID 188 (T): N 113.138 113.138 110.014 3.124 RESID 188 (T): C 176.432 176.432 175.882 0.550 RESID 188 (T): CA 64.518 64.518 63.366 1.152 RESID 188 (T): CB 68.412 68.412 70.467 -2.055 RESID 188 (T): H 7.655 7.655 8.187 -0.532 RESID 189 (L): N 123.675 123.675 124.860 -1.185 RESID 189 (L): C 177.464 177.464 177.746 -0.282 RESID 189 (L): CA 57.020 57.020 57.946 -0.926 RESID 189 (L): CB 41.061 41.061 41.752 -0.691 RESID 189 (L): H 7.774 7.774 7.790 -0.016 RESID 190 (L): N 119.986 119.986 119.380 0.606 RESID 190 (L): C 180.380 180.380 177.898 2.482 RESID 190 (L): CA 57.020 57.020 57.359 -0.339 RESID 190 (L): CB 40.622 40.622 41.238 -0.616 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.651 2.553 RESID 191 (V): C 177.419 177.419 178.817 -1.398 RESID 191 (V): CA 65.633 65.633 65.395 0.238 RESID 191 (V): CB 30.956 30.956 31.710 -0.754 RESID 191 (V): H 7.362 7.362 7.450 -0.088 RESID 192 (Q): N 117.410 117.410 121.355 -3.945 RESID 192 (Q): C 177.688 177.688 177.710 -0.022 RESID 192 (Q): CA 58.390 58.390 58.563 -0.173 RESID 192 (Q): CB 27.993 27.993 28.627 -0.634 RESID 192 (Q): H 7.833 7.833 8.580 -0.747 RESID 193 (N): N 115.828 115.828 115.251 0.577 RESID 193 (N): C 174.885 174.885 173.979 0.906 RESID 193 (N): CA 52.412 52.412 52.795 -0.383 RESID 193 (N): CB 37.762 37.762 39.195 -1.433 RESID 193 (N): H 7.754 7.754 8.455 -0.701 RESID 194 (A): N 124.973 124.973 122.650 2.323 RESID 194 (A): C 175.707 175.707 176.818 -1.111 RESID 194 (A): CA 51.299 51.299 51.942 -0.643 RESID 194 (A): CB 17.899 17.899 19.645 -1.746 RESID 194 (A): H 7.223 7.223 7.479 -0.256 RESID 195 (N): N 119.681 119.681 119.666 0.015 RESID 195 (N): C 172.979 172.979 175.352 -2.373 RESID 195 (N): CA 50.977 50.977 52.150 -1.173 RESID 195 (N): CB 34.826 34.826 37.542 -2.716 RESID 195 (N): H 8.998 8.998 8.234 0.764 RESID 196 (P): C 178.957 178.957 178.165 0.792 RESID 196 (P): CA 66.313 66.313 66.063 0.250 RESID 196 (P): CB 31.188 31.188 31.801 -0.613 RESID 197 (D): N 115.972 115.972 116.468 -0.496 RESID 197 (D): C 179.114 179.114 178.350 0.764 RESID 197 (D): CA 56.882 56.882 56.298 0.584 RESID 197 (D): CB 40.323 40.323 40.706 -0.383 RESID 197 (D): H 7.626 7.626 8.909 -1.283 RESID 198 (C): N 116.920 116.920 120.119 -3.199 RESID 198 (C): C 176.548 176.548 175.996 0.552 RESID 198 (C): CA 63.112 63.112 61.564 1.548 RESID 198 (C): CB 27.065 27.065 27.702 -0.637 RESID 198 (C): H 8.484 8.484 8.289 0.195 RESID 199 (K): N 122.047 122.047 121.139 0.908 RESID 199 (K): C 178.115 178.115 178.575 -0.460 RESID 199 (K): CA 60.964 60.964 60.113 0.851 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.599 0.804 RESID 200 (T): N 113.368 113.368 112.657 0.711 RESID 200 (T): C 176.421 176.421 176.559 -0.138 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.408 -0.103 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.754 1.000 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.449 -1.277 RESID 202 (L): C 180.658 180.658 178.975 1.683 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.440 -0.453 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.415 0.949 RESID 203 (K): C 178.347 178.347 177.108 1.239 RESID 203 (K): CA 58.297 58.297 57.908 0.389 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 121.026 -0.517 RESID 204 (A): C 178.811 178.811 177.606 1.205 RESID 204 (A): CA 52.929 52.929 51.776 1.153 RESID 204 (A): CB 17.493 17.493 19.323 -1.830 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.435 -1.869 RESID 205 (L): C 178.468 178.468 177.427 1.041 RESID 205 (L): CA 55.890 55.890 54.343 1.547 RESID 205 (L): CB 41.396 41.396 42.409 -1.013 RESID 205 (L): H 7.325 7.325 7.241 0.084 RESID 206 (G): N 104.977 104.977 107.437 -2.460 RESID 206 (G): C 171.732 171.732 174.926 -3.194 RESID 206 (G): CA 43.912 43.912 44.327 -0.415 RESID 206 (G): H 7.392 7.392 8.432 -1.040 RESID 207 (P): C 178.103 178.103 177.594 0.509 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.103 -1.159 RESID 208 (G): N 109.990 109.990 106.965 3.025 RESID 208 (G): C 174.548 174.548 173.565 0.983 RESID 208 (G): CA 44.911 44.911 44.436 0.475 RESID 208 (G): H 8.660 8.660 8.288 0.372 RESID 209 (A): N 123.671 123.671 125.160 -1.489 RESID 209 (A): C 177.737 177.737 177.437 0.300 RESID 209 (A): CA 52.003 52.003 52.452 -0.449 RESID 209 (A): CB 18.649 18.649 19.382 -0.733 RESID 209 (A): H 7.060 7.060 7.823 -0.763 RESID 210 (T): N 113.573 113.573 119.712 -6.139 RESID 210 (T): C 175.876 175.876 175.932 -0.056 RESID 210 (T): CA 59.969 59.969 61.452 -1.483 RESID 210 (T): CB 70.921 70.921 70.040 0.881 RESID 210 (T): H 8.509 8.509 9.034 -0.525 RESID 211 (L): N 122.818 122.818 125.310 -2.492 RESID 211 (L): C 179.156 179.156 178.388 0.768 RESID 211 (L): CA 57.717 57.717 58.535 -0.818 RESID 211 (L): CB 40.094 40.094 41.615 -1.521 RESID 211 (L): H 8.808 8.808 8.770 0.038 RESID 212 (E): N 117.954 117.954 118.411 -0.457 RESID 212 (E): C 179.562 179.562 178.985 0.577 RESID 212 (E): CA 59.912 59.912 60.112 -0.200 RESID 212 (E): CB 28.175 28.175 28.845 -0.670 RESID 212 (E): H 8.486 8.486 8.946 -0.460 RESID 213 (E): N 120.923 120.923 119.722 1.201 RESID 213 (E): C 180.145 180.145 179.244 0.901 RESID 213 (E): CA 59.008 59.008 59.143 -0.135 RESID 213 (E): CB 28.702 28.702 29.350 -0.648 RESID 213 (E): H 7.686 7.686 7.456 0.230 RESID 214 (M): N 120.367 120.367 119.118 1.249 RESID 214 (M): C 177.479 177.479 178.425 -0.946 RESID 214 (M): CA 59.799 59.799 59.742 0.057 RESID 214 (M): CB 32.189 32.189 32.674 -0.485 RESID 214 (M): H 8.438 8.438 8.441 -0.003 RESID 215 (M): N 117.265 117.265 119.201 -1.936 RESID 215 (M): C 179.727 179.727 178.285 1.442 RESID 215 (M): CA 58.940 58.940 57.853 1.087 RESID 215 (M): CB 31.807 31.807 31.782 0.025 RESID 215 (M): H 8.680 8.680 8.411 0.269 RESID 216 (T): N 117.065 117.065 114.757 2.308 RESID 216 (T): C 176.723 176.723 177.036 -0.313 RESID 216 (T): CA 66.075 66.075 66.567 -0.492 RESID 216 (T): CB 68.120 68.120 68.783 -0.663 RESID 216 (T): H 8.238 8.238 8.043 0.195 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.602 0.996 RESID 217 (A): CA 54.428 54.428 54.427 0.001 RESID 217 (A): CB 18.026 18.026 18.536 -0.510 RESID 217 (A): H 7.900 7.900 8.179 -0.279 RESID 218 (C): N 111.318 111.318 115.689 -4.371 RESID 218 (C): C 175.569 175.569 174.718 0.851 RESID 218 (C): CA 59.945 59.945 57.922 2.022 RESID 218 (C): CB 27.627 27.627 27.853 -0.226 RESID 218 (C): H 7.318 7.318 7.710 -0.392 RESID 219 (Q): N 122.549 122.549 122.522 0.027 RESID 219 (Q): C 176.515 176.515 176.279 0.236 RESID 219 (Q): CA 57.863 57.863 57.507 0.356 RESID 219 (Q): CB 27.685 27.685 28.838 -1.153 RESID 219 (Q): H 7.437 7.437 7.465 -0.028 RESID 220 (G): N 110.115 110.115 113.744 -3.629 RESID 220 (G): C 174.546 174.546 173.810 0.736 RESID 220 (G): CA 44.931 44.931 45.490 -0.559 RESID 220 (G): H 8.555 8.555 8.679 -0.124 N HA C CA CB H RESID 3 (V): -0.401 ----- -0.278 -1.838 -2.135 -0.098 RESID 4 (Q): 0.815 ----- 0.997 0.119 -0.830 -0.264 RESID 5 (N): 0.980 ----- 0.027 -3.478 -0.909 0.022 RESID 6 (L): -3.520 ----- 0.853 -0.175 -1.554 -0.512 RESID 7 (Q): -0.881 ----- 0.303 0.149 -1.220 -0.858 RESID 8 (G): 1.251 ----- 0.257 -0.060 ----- 0.408 RESID 9 (Q): 1.272 ----- -0.369 -1.274 -0.523 -0.161 RESID 10 (M): -1.453 ----- -0.137 -0.549 -0.705 -0.225 RESID 11 (V): -3.565 ----- -0.072 0.266 -1.637 0.049 RESID 12 (H): -1.282 ----- ----- 0.732 0.958 0.142 RESID 13 (Q): -0.855 ----- -0.052 -0.459 0.585 0.169 RESID 14 (A): -2.974 ----- 0.106 -0.577 -1.601 -0.133 RESID 15 (I): -0.357 ----- -1.862 -0.255 -0.678 -0.278 RESID 16 (S): 1.197 ----- -0.015 -0.873 -1.179 -0.027 RESID 17 (P): ----- ----- 0.695 -0.454 -0.677 ----- RESID 18 (R): -0.682 ----- 1.173 -0.249 -0.771 0.240 RESID 19 (T): 1.877 ----- -0.833 -1.169 -0.757 0.235 RESID 20 (L): 0.030 ----- -0.281 -0.774 -1.272 -0.459 RESID 21 (N): -1.271 ----- -0.107 -0.916 -0.548 0.181 RESID 22 (A): -1.219 ----- ----- -0.689 -0.720 -0.341 RESID 23 (W): ----- ----- -2.205 -2.092 -0.541 ----- RESID 24 (V): 0.055 ----- 0.421 0.008 -0.546 0.088 RESID 25 (K): -3.463 ----- 0.039 -1.034 -1.545 0.176 RESID 26 (V): ----- ----- -0.366 -1.185 ----- ----- RESID 27 (V): 1.668 ----- 1.248 -0.840 -0.908 -0.146 RESID 28 (E): 1.013 ----- -0.634 -0.516 -0.546 0.601 RESID 29 (E): -1.616 ----- -0.089 -0.235 -0.162 -0.089 RESID 30 (K): -4.122 ----- 0.937 0.882 1.527 -0.018 RESID 31 (A): 0.011 ----- -3.145 -2.166 -1.976 0.348 RESID 32 (F): -0.632 ----- 0.565 2.913 -1.638 -0.691 RESID 33 (S): -5.131 ----- -1.061 -0.242 0.319 -0.328 RESID 34 (P): ----- ----- 0.225 0.367 -0.977 ----- RESID 35 (E): 0.531 ----- -1.163 -0.614 0.330 -0.236 RESID 36 (V): -2.534 ----- -1.156 -1.511 -0.534 0.171 RESID 37 (I): -0.942 ----- 0.404 0.027 -1.437 -0.082 RESID 38 (P): ----- ----- 1.347 -1.046 -1.759 ----- RESID 39 (M): -0.771 ----- -1.099 0.054 -0.717 -0.588 RESID 40 (F): -0.136 ----- 1.434 -0.199 -1.248 -0.144 RESID 41 (S): 0.212 ----- 0.345 1.130 ----- 0.319 RESID 42 (A): -0.284 ----- 0.122 -0.285 -1.456 0.274 RESID 44 (S): 0.327 ----- 0.552 -0.058 -0.261 -0.198 RESID 45 (E): 1.919 ----- 0.559 0.198 -1.243 -0.176 RESID 46 (G): 3.508 ----- 0.569 0.178 ----- 0.633 RESID 47 (A): -4.627 ----- 1.208 0.664 -0.170 -0.088 RESID 48 (T): -6.639 ----- -0.117 -0.692 0.568 0.632 RESID 49 (P): ----- ----- -1.501 0.418 -1.931 ----- RESID 50 (Q): -1.023 ----- 0.992 0.671 0.137 -0.079 RESID 51 (D): -0.048 ----- -0.810 -0.114 0.150 0.185 RESID 52 (L): 0.391 ----- -0.010 -0.409 -2.291 -0.276 RESID 53 (N): 0.717 ----- 0.505 -0.125 -1.776 0.217 RESID 54 (T): 2.173 ----- 0.246 -0.105 -1.198 0.357 RESID 55 (M): 0.097 ----- 0.093 0.381 -0.437 -0.075 RESID 56 (L): 0.048 ----- -0.112 -0.482 -1.190 0.473 RESID 57 (N): -1.034 ----- -0.232 -1.562 -1.166 -0.184 RESID 58 (T): -3.269 ----- -0.971 -1.627 -0.152 -0.347 RESID 59 (V): 5.063 ----- -0.992 2.059 -1.268 -0.203 RESID 60 (G): 2.642 ----- -0.843 -2.365 ----- 0.639 RESID 61 (G): 0.505 ----- -1.473 -1.085 ----- -0.178 RESID 62 (H): -2.844 ----- ----- -0.679 0.509 0.449 RESID 63 (Q): -4.906 ----- 1.045 0.333 -1.489 0.370 RESID 64 (A): 0.084 ----- 1.299 -0.604 -1.219 0.146 RESID 65 (A): 0.190 ----- -0.099 -0.643 -1.081 -0.352 RESID 66 (M): -3.044 ----- 1.376 -2.795 -2.896 -0.166 RESID 67 (Q): 1.252 ----- 0.168 -0.786 -1.952 -0.084 RESID 68 (M): 0.996 ----- 0.724 0.717 -0.161 -0.201 RESID 69 (L): 3.186 ----- -0.489 0.493 -0.443 -0.205 RESID 70 (K): -0.676 ----- 0.141 -0.860 -1.465 -0.053 RESID 71 (E): 1.289 ----- 0.113 -0.091 -0.825 0.226 RESID 72 (T): 0.304 ----- -0.528 -0.403 -0.594 0.063 RESID 73 (I): 0.934 ----- -0.738 -0.707 -0.883 -0.254 RESID 74 (N): -0.705 ----- 1.194 -0.971 -1.332 -0.367 RESID 75 (E): 2.100 ----- 0.770 -0.591 -1.036 0.056 RESID 76 (E): 2.137 ----- 0.950 -0.623 -2.259 -0.017 RESID 77 (A): 3.016 ----- -0.706 -0.438 -1.345 0.302 RESID 78 (A): -0.516 ----- 1.103 -0.414 -1.465 -0.243 RESID 79 (E): 1.926 ----- 0.127 -0.916 -1.287 -0.043 RESID 80 (W): -1.389 ----- 1.714 0.563 -0.774 -0.444 RESID 81 (D): 0.992 ----- 0.194 0.265 -1.438 -0.026 RESID 82 (R): 2.339 ----- -0.445 0.494 -0.438 0.372 RESID 83 (L): -0.576 ----- -0.440 -1.690 -0.821 -0.163 RESID 84 (H): 1.597 ----- ----- -0.055 -2.193 -0.097 RESID 85 (P): ----- ----- 0.191 0.148 -1.297 ----- RESID 86 (V): 0.991 ----- 0.885 -0.988 -0.324 -0.162 RESID 87 (H): -0.176 ----- ----- -0.399 -1.969 0.173 RESID 88 (A): -0.230 ----- -0.613 -0.802 -0.724 -0.283 RESID 89 (G): -0.194 ----- -1.547 -0.180 ----- -0.394 RESID 90 (P): ----- ----- 0.846 -0.115 -1.256 ----- RESID 91 (I): 0.108 ----- -0.328 0.008 -0.202 0.042 RESID 92 (A): 0.179 ----- -1.892 -0.860 -1.446 -0.097 RESID 93 (P): ----- ----- 1.000 -0.890 -1.247 ----- RESID 94 (G): 8.552 ----- 0.346 -0.052 ----- 0.463 RESID 95 (Q): 1.569 ----- 0.058 0.012 -2.291 -0.114 RESID 96 (M): 1.404 ----- 0.626 0.035 -1.497 0.048 RESID 97 (R): -3.051 ----- -1.040 -1.822 -2.324 0.099 RESID 98 (E): -1.474 ----- -0.564 -0.988 -0.917 -0.084 RESID 99 (P): ----- ----- 0.776 0.195 ----- ----- RESID 100 (R): 1.660 ----- 0.016 -2.374 -2.159 0.978 RESID 101 (G): 7.885 ----- -0.009 0.651 ----- 2.307 RESID 102 (S): -0.460 ----- 1.119 -0.714 -1.008 0.765 RESID 103 (D): -0.454 ----- 1.726 -0.602 0.236 -0.042 RESID 104 (I): 7.074 ----- -3.792 1.312 -1.700 -0.067 RESID 105 (A): -5.694 ----- -0.326 -1.534 -1.552 -0.646 RESID 106 (G): -4.334 ----- -1.769 -0.817 ----- -0.371 RESID 107 (T): -1.353 ----- 1.222 -1.476 -0.748 0.234 RESID 108 (T): -5.421 ----- -0.717 -1.154 -0.912 -0.520 RESID 109 (S): -3.600 ----- 0.908 -3.595 1.205 -0.859 RESID 110 (T): -3.834 ----- 0.424 -2.486 0.546 0.455 RESID 111 (L): -2.712 ----- 0.032 -1.395 -1.540 0.142 RESID 112 (Q): -1.782 ----- 1.772 -0.531 -0.889 -0.649 RESID 113 (E): 2.430 ----- -1.300 -0.987 -0.400 -0.883 RESID 114 (Q): -1.397 ----- -0.540 0.206 -1.983 -0.273 RESID 115 (I): -1.597 ----- 1.402 0.186 -0.459 -0.080 RESID 116 (G): 3.330 ----- -0.742 -0.141 ----- -0.123 RESID 117 (W): -1.588 ----- 0.695 1.917 -2.443 0.154 RESID 118 (M): -1.156 ----- 0.112 0.425 0.910 0.090 RESID 119 (T): -2.882 ----- -0.802 -1.130 -0.113 0.011 RESID 120 (H): 0.061 ----- ----- -0.297 -3.106 -0.605 RESID 121 (N): -0.783 ----- -1.268 -2.419 0.702 -0.453 RESID 123 (P): ----- ----- 1.239 0.490 -0.443 ----- RESID 124 (I): 0.560 ----- 1.582 0.701 -1.145 -0.377 RESID 125 (P): ----- ----- -0.090 0.382 -2.262 ----- RESID 126 (V): -2.828 ----- -0.639 -0.170 -0.822 0.921 RESID 127 (G): -1.847 ----- -0.935 -0.491 ----- -0.712 RESID 128 (E): -0.406 ----- 0.763 -1.180 -1.059 -0.084 RESID 129 (I): 1.423 ----- -1.169 -0.179 -0.554 0.045 RESID 130 (Y): -2.321 ----- 1.149 -4.668 -1.965 -0.486 RESID 131 (K): -2.725 ----- -0.839 0.187 -1.123 0.066 RESID 132 (R): -1.649 ----- 0.417 -0.157 -1.653 -0.340 RESID 133 (W): 3.682 ----- -0.523 -0.877 -0.133 0.293 RESID 134 (I): -0.361 ----- -0.059 -0.819 -0.558 0.441 RESID 135 (I): 1.548 ----- 0.371 0.376 -1.103 0.595 RESID 136 (L): 1.990 ----- 1.821 0.318 -1.101 -0.028 RESID 137 (G): 1.524 ----- -0.590 -0.052 ----- 0.105 RESID 138 (L): 0.537 ----- 0.191 -0.197 -0.612 0.998 RESID 139 (N): 0.193 ----- 0.361 -0.004 0.175 0.266 RESID 140 (K): -0.856 ----- -0.142 1.024 -0.430 -0.076 RESID 141 (I): -0.048 ----- 0.619 -0.931 -0.801 -0.044 RESID 142 (V): -1.360 ----- 1.970 -0.868 -1.206 0.212 RESID 143 (R): 1.062 ----- -0.543 -0.770 -1.442 -0.444 RESID 144 (M): 0.494 ----- 0.498 -0.568 -1.570 0.339 RESID 145 (Y): -1.791 ----- 1.090 -1.297 0.254 0.170 RESID 146 (S): -1.045 ----- ----- -0.119 -1.512 -0.322 RESID 147 (P): ----- ----- 0.648 0.141 -1.412 ----- RESID 148 (T): 3.514 ----- 0.732 2.026 -0.872 0.337 RESID 149 (S): 0.516 ----- 2.872 -0.626 -0.513 -0.292 RESID 150 (I): -2.149 ----- 0.755 -0.358 -0.635 -0.126 RESID 151 (L): -3.437 ----- 0.536 -1.472 -1.564 -0.786 RESID 152 (D): 1.376 ----- -0.418 0.656 0.926 -0.789 RESID 153 (I): -1.605 ----- -0.982 -1.221 -1.024 -0.163 RESID 154 (R): -1.654 ----- 0.708 -0.156 -0.989 0.254 RESID 155 (Q): 1.771 ----- 0.807 -0.802 -2.674 -0.011 RESID 156 (G): 3.364 ----- -1.367 1.228 ----- 0.672 RESID 157 (P): ----- ----- -0.287 0.559 -2.409 ----- RESID 158 (K): -2.740 ----- -0.193 -1.563 -1.898 0.585 RESID 159 (E): 3.261 ----- -0.027 -1.314 0.423 -0.639 RESID 160 (P): ----- ----- 0.620 -0.256 -0.571 ----- RESID 161 (F): 3.094 ----- -0.056 0.207 -1.260 0.211 RESID 162 (R): -1.517 ----- -0.737 0.633 0.249 0.584 RESID 163 (D): -1.120 ----- 0.836 -0.039 -1.303 -0.884 RESID 164 (Y): 2.907 ----- -1.795 -1.854 -0.875 -0.081 RESID 165 (V): 1.561 ----- 0.124 -0.902 -0.591 0.223 RESID 166 (D): -1.524 ----- 0.255 -0.166 -0.182 -0.343 RESID 167 (R): -0.071 ----- 0.093 0.669 -0.036 -0.072 RESID 168 (F): 3.069 ----- 0.153 -0.170 -0.373 0.348 RESID 169 (Y): -2.824 ----- 1.639 1.121 -2.120 -0.137 RESID 170 (K): 1.552 ----- 0.519 -0.362 -0.875 -0.157 RESID 171 (T): 0.749 ----- -0.808 -0.174 -0.780 -0.270 RESID 172 (L): 0.140 ----- 0.258 -0.442 -0.397 -0.250 RESID 173 (R): -1.222 ----- 0.229 -0.762 -0.770 -0.045 RESID 174 (A): 2.599 ----- 1.420 0.885 -1.429 0.202 RESID 175 (E): -0.811 ----- ----- 1.308 -1.541 0.523 RESID 176 (Q): ----- ----- 1.540 1.511 0.676 ----- RESID 177 (A): -2.021 ----- 1.524 1.918 -3.494 0.122 RESID 178 (S): -0.243 ----- -1.567 -0.042 -1.289 -0.665 RESID 179 (Q): -1.139 ----- ----- -2.718 -0.021 -0.557 RESID 182 (K): ----- ----- -1.762 ----- ----- ----- RESID 183 (N): 0.474 ----- -1.560 -2.553 -0.211 0.030 RESID 184 (A): 1.719 ----- -1.079 -1.846 -0.296 0.467 RESID 185 (A): 1.104 ----- -0.391 -2.614 -0.966 0.352 RESID 186 (T): 3.470 ----- -1.062 -1.101 -0.217 0.039 RESID 187 (E): -0.669 ----- 0.195 0.500 -1.905 0.339 RESID 188 (T): 3.124 ----- 0.550 1.152 -2.055 -0.532 RESID 189 (L): -1.185 ----- -0.282 -0.926 -0.691 -0.016 RESID 190 (L): 0.606 ----- 2.482 -0.339 -0.616 -0.085 RESID 191 (V): 2.553 ----- -1.398 0.238 -0.754 -0.088 RESID 192 (Q): -3.945 ----- -0.022 -0.173 -0.634 -0.747 RESID 193 (N): 0.577 ----- 0.906 -0.383 -1.433 -0.701 RESID 194 (A): 2.323 ----- -1.111 -0.643 -1.746 -0.256 RESID 195 (N): 0.015 ----- -2.373 -1.173 -2.716 0.764 RESID 196 (P): ----- ----- 0.792 0.250 -0.613 ----- RESID 197 (D): -0.496 ----- 0.764 0.584 -0.383 -1.283 RESID 198 (C): -3.199 ----- 0.552 1.548 -0.637 0.195 RESID 199 (K): 0.908 ----- -0.460 0.851 -1.012 0.804 RESID 200 (T): 0.711 ----- -0.138 0.455 -0.103 -0.188 RESID 201 (I): 1.000 ----- 0.118 -0.004 -0.585 -0.340 RESID 202 (L): -1.277 ----- 1.683 -0.628 -0.453 -0.082 RESID 203 (K): 0.949 ----- 1.239 0.389 -1.869 -0.047 RESID 204 (A): -0.517 ----- 1.205 1.153 -1.830 -0.344 RESID 205 (L): -1.869 ----- 1.041 1.547 -1.013 0.084 RESID 206 (G): -2.460 ----- -3.194 -0.415 ----- -1.040 RESID 207 (P): ----- ----- 0.509 -0.900 -1.159 ----- RESID 208 (G): 3.025 ----- 0.983 0.475 ----- 0.372 RESID 209 (A): -1.489 ----- 0.300 -0.449 -0.733 -0.763 RESID 210 (T): -6.139 ----- -0.056 -1.483 0.881 -0.525 RESID 211 (L): -2.492 ----- 0.768 -0.818 -1.521 0.038 RESID 212 (E): -0.457 ----- 0.577 -0.200 -0.670 -0.460 RESID 213 (E): 1.201 ----- 0.901 -0.135 -0.648 0.230 RESID 214 (M): 1.249 ----- -0.946 0.057 -0.485 -0.003 RESID 215 (M): -1.936 ----- 1.442 1.087 0.025 0.269 RESID 216 (T): 2.308 ----- -0.313 -0.492 -0.663 0.195 RESID 217 (A): -1.282 ----- 0.996 0.001 -0.510 -0.279 RESID 218 (C): -4.371 ----- 0.851 2.022 -0.226 -0.392 RESID 219 (Q): 0.027 ----- 0.236 0.356 -1.153 -0.028 RESID 220 (G): -3.629 ----- 0.736 -0.559 ----- -0.124 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 196 Average Difference: 0.162 +/- 2.374 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 206 Average Difference: -0.084 +/- 1.013 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 214 Average Difference: 0.348 +/- 1.035 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 196 Average Difference: 0.942 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 196 Average Difference: 0.032 +/- 0.431 ppm ############################################################################ For conformer 77: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.994 4.797 RESID 2 (I): C 175.063 175.063 174.608 0.455 RESID 2 (I): CA 60.065 60.065 59.674 0.391 RESID 2 (I): CB 36.867 36.867 41.267 -4.399 RESID 2 (I): H 8.831 8.831 7.988 0.843 RESID 3 (V): N 123.354 123.354 123.511 -0.157 RESID 3 (V): C 173.617 173.617 173.932 -0.315 RESID 3 (V): CA 58.823 58.823 60.723 -1.900 RESID 3 (V): CB 34.329 34.329 36.379 -2.050 RESID 3 (V): H 8.860 8.860 9.007 -0.147 RESID 4 (Q): N 122.481 122.481 122.095 0.386 RESID 4 (Q): C 176.888 176.888 175.637 1.251 RESID 4 (Q): CA 54.550 54.550 54.595 -0.045 RESID 4 (Q): CB 29.830 29.830 30.755 -0.925 RESID 4 (Q): H 8.296 8.296 8.512 -0.216 RESID 5 (N): N 124.947 124.947 123.032 1.915 RESID 5 (N): C 177.119 177.119 177.374 -0.255 RESID 5 (N): CA 50.735 50.735 53.661 -2.926 RESID 5 (N): CB 38.044 38.044 39.557 -1.513 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.172 -4.989 RESID 6 (L): C 178.117 178.117 176.777 1.340 RESID 6 (L): CA 56.988 56.988 57.082 -0.094 RESID 6 (L): CB 40.486 40.486 42.084 -1.598 RESID 6 (L): H 8.105 8.105 8.676 -0.571 RESID 7 (Q): N 116.388 116.388 117.608 -1.220 RESID 7 (Q): C 176.227 176.227 176.247 -0.020 RESID 7 (Q): CA 55.791 55.791 55.624 0.167 RESID 7 (Q): CB 27.704 27.704 28.362 -0.658 RESID 7 (Q): H 7.501 7.501 8.179 -0.678 RESID 8 (G): N 108.183 108.183 107.145 1.038 RESID 8 (G): C 174.173 174.173 173.847 0.326 RESID 8 (G): CA 45.064 45.064 45.235 -0.171 RESID 8 (G): H 8.026 8.026 7.669 0.357 RESID 9 (Q): N 120.487 120.487 118.984 1.503 RESID 9 (Q): C 175.131 175.131 175.546 -0.415 RESID 9 (Q): CA 53.886 53.886 54.987 -1.101 RESID 9 (Q): CB 28.735 28.735 29.162 -0.427 RESID 9 (Q): H 7.851 7.851 8.016 -0.165 RESID 10 (M): N 121.210 121.210 123.034 -1.824 RESID 10 (M): C 175.932 175.932 176.396 -0.464 RESID 10 (M): CA 53.785 53.785 53.921 -0.136 RESID 10 (M): CB 30.347 30.347 30.868 -0.521 RESID 10 (M): H 8.400 8.400 8.617 -0.217 RESID 11 (V): N 120.416 120.416 116.658 3.758 RESID 11 (V): C 174.205 174.205 173.838 0.367 RESID 11 (V): CA 59.235 59.235 58.512 0.723 RESID 11 (V): CB 34.596 34.596 35.010 -0.413 RESID 11 (V): H 9.040 9.040 8.974 0.066 RESID 12 (H): N 121.909 121.909 122.218 -0.309 RESID 12 (H): CA 56.870 56.870 55.928 0.942 RESID 12 (H): CB 31.668 31.668 30.944 0.724 RESID 12 (H): H 8.642 8.642 8.637 0.005 RESID 13 (Q): N 126.082 126.082 127.006 -0.924 RESID 13 (Q): C 173.720 173.720 174.014 -0.294 RESID 13 (Q): CA 53.626 53.626 54.140 -0.514 RESID 13 (Q): CB 31.475 31.475 30.773 0.702 RESID 13 (Q): H 7.896 7.896 7.737 0.160 RESID 14 (A): N 125.781 125.781 126.797 -1.016 RESID 14 (A): C 178.131 178.131 177.835 0.296 RESID 14 (A): CA 51.739 51.739 52.197 -0.458 RESID 14 (A): CB 18.009 18.009 19.671 -1.661 RESID 14 (A): H 8.247 8.247 8.278 -0.031 RESID 15 (I): N 121.877 121.877 122.971 -1.094 RESID 15 (I): C 174.650 174.650 176.450 -1.800 RESID 15 (I): CA 61.603 61.603 61.790 -0.187 RESID 15 (I): CB 37.613 37.613 38.173 -0.560 RESID 15 (I): H 8.202 8.202 8.524 -0.322 RESID 16 (S): N 123.697 123.697 123.005 0.692 RESID 16 (S): C 174.298 174.298 174.286 0.012 RESID 16 (S): CA 55.836 55.836 57.650 -1.814 RESID 16 (S): CB 63.057 63.057 63.396 -0.339 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.407 0.420 RESID 17 (P): CA 64.869 64.869 65.552 -0.683 RESID 17 (P): CB 31.142 31.142 32.007 -0.865 RESID 18 (R): N 116.504 116.504 117.176 -0.672 RESID 18 (R): C 179.351 179.351 178.159 1.192 RESID 18 (R): CA 58.833 58.833 59.417 -0.584 RESID 18 (R): CB 28.926 28.926 29.970 -1.044 RESID 18 (R): H 7.897 7.897 8.573 -0.676 RESID 19 (T): N 119.908 119.908 117.787 2.121 RESID 19 (T): C 175.817 175.817 176.737 -0.920 RESID 19 (T): CA 65.762 65.762 66.681 -0.919 RESID 19 (T): CB 67.762 67.762 68.421 -0.659 RESID 19 (T): H 7.618 7.618 7.337 0.281 RESID 20 (L): N 121.346 121.346 122.378 -1.032 RESID 20 (L): C 178.591 178.591 179.276 -0.685 RESID 20 (L): CA 57.830 57.830 58.396 -0.566 RESID 20 (L): CB 40.426 40.426 41.647 -1.221 RESID 20 (L): H 7.956 7.956 8.598 -0.642 RESID 21 (N): N 116.331 116.331 117.483 -1.152 RESID 21 (N): C 177.526 177.526 177.451 0.075 RESID 21 (N): CA 55.679 55.679 56.475 -0.796 RESID 21 (N): CB 37.657 37.657 38.813 -1.156 RESID 21 (N): H 8.517 8.517 8.299 0.218 RESID 22 (A): N 122.526 122.526 123.510 -0.984 RESID 22 (A): CA 54.428 54.428 55.184 -0.756 RESID 22 (A): CB 17.409 17.409 18.030 -0.621 RESID 22 (A): H 7.702 7.702 7.982 -0.280 RESID 23 (W): C 175.906 175.906 178.098 -2.192 RESID 23 (W): CA 58.122 58.122 60.130 -2.008 RESID 23 (W): CB 29.341 29.341 29.893 -0.552 RESID 24 (V): N 118.480 118.480 118.342 0.138 RESID 24 (V): C 178.306 178.306 177.847 0.459 RESID 24 (V): CA 66.097 66.097 66.084 0.013 RESID 24 (V): CB 30.675 30.675 31.199 -0.524 RESID 24 (V): H 8.221 8.221 8.106 0.115 RESID 25 (K): N 118.035 118.035 121.331 -3.296 RESID 25 (K): C 178.704 178.704 178.523 0.181 RESID 25 (K): CA 58.386 58.386 59.719 -1.333 RESID 25 (K): CB 30.792 30.792 32.200 -1.408 RESID 25 (K): H 7.698 7.698 7.488 0.210 RESID 26 (V): C 177.469 177.469 178.031 -0.562 RESID 26 (V): CA 65.601 65.601 66.609 -1.008 RESID 27 (V): N 120.533 120.533 118.828 1.705 RESID 27 (V): C 179.017 179.017 177.691 1.326 RESID 27 (V): CA 65.302 65.302 66.088 -0.786 RESID 27 (V): CB 29.846 29.846 30.677 -0.831 RESID 27 (V): H 7.246 7.246 7.366 -0.120 RESID 28 (E): N 119.999 119.999 119.289 0.710 RESID 28 (E): C 178.548 178.548 179.316 -0.768 RESID 28 (E): CA 58.829 58.829 59.393 -0.564 RESID 28 (E): CB 28.996 28.996 29.543 -0.547 RESID 28 (E): H 8.163 8.163 7.589 0.574 RESID 29 (E): N 116.358 116.358 118.334 -1.976 RESID 29 (E): C 178.425 178.425 178.686 -0.261 RESID 29 (E): CA 58.042 58.042 58.108 -0.066 RESID 29 (E): CB 29.953 29.953 30.446 -0.493 RESID 29 (E): H 8.002 8.002 8.030 -0.028 RESID 30 (K): N 115.943 115.943 119.643 -3.700 RESID 30 (K): C 176.723 176.723 175.858 0.865 RESID 30 (K): CA 54.979 54.979 54.026 0.953 RESID 30 (K): CB 31.428 31.428 30.277 1.151 RESID 30 (K): H 8.310 8.310 8.252 0.058 RESID 31 (A): N 123.665 123.665 123.497 0.168 RESID 31 (A): C 174.015 174.015 176.875 -2.860 RESID 31 (A): CA 52.642 52.642 54.498 -1.855 RESID 31 (A): CB 16.588 16.588 18.476 -1.888 RESID 31 (A): H 7.781 7.781 7.355 0.426 RESID 32 (F): N 113.862 113.862 116.919 -3.057 RESID 32 (F): C 174.661 174.661 174.570 0.091 RESID 32 (F): CA 57.609 57.609 56.144 1.465 RESID 32 (F): CB 36.578 36.578 38.207 -1.629 RESID 32 (F): H 7.179 7.179 8.205 -1.026 RESID 33 (S): N 114.864 114.864 117.195 -2.331 RESID 33 (S): C 173.330 173.330 174.672 -1.342 RESID 33 (S): CA 56.575 56.575 56.005 0.570 RESID 33 (S): CB 62.710 62.710 64.367 -1.657 RESID 33 (S): H 7.105 7.105 7.538 -0.433 RESID 34 (P): C 178.587 178.587 178.023 0.564 RESID 34 (P): CA 65.758 65.758 65.259 0.499 RESID 34 (P): CB 30.853 30.853 31.726 -0.873 RESID 35 (E): N 116.240 116.240 118.140 -1.900 RESID 35 (E): C 177.344 177.344 178.379 -1.035 RESID 35 (E): CA 58.325 58.325 58.645 -0.320 RESID 35 (E): CB 28.896 28.896 28.966 -0.070 RESID 35 (E): H 8.506 8.506 7.728 0.778 RESID 36 (V): N 117.206 117.206 119.659 -2.453 RESID 36 (V): C 176.812 176.812 177.185 -0.373 RESID 36 (V): CA 64.643 64.643 66.045 -1.402 RESID 36 (V): CB 30.708 30.708 32.076 -1.368 RESID 36 (V): H 8.179 8.179 7.786 0.393 RESID 37 (I): N 119.576 119.576 120.419 -0.843 RESID 37 (I): C 175.364 175.364 174.848 0.516 RESID 37 (I): CA 67.294 67.294 67.274 0.020 RESID 37 (I): CB 34.031 34.031 35.540 -1.509 RESID 37 (I): H 7.438 7.438 7.567 -0.129 RESID 38 (P): C 180.208 180.208 179.045 1.163 RESID 38 (P): CA 64.991 64.991 65.954 -0.963 RESID 38 (P): CB 29.647 29.647 31.587 -1.940 RESID 39 (M): N 116.413 116.413 116.589 -0.176 RESID 39 (M): C 177.328 177.328 178.307 -0.979 RESID 39 (M): CA 57.774 57.774 57.456 0.318 RESID 39 (M): CB 31.107 31.107 31.645 -0.538 RESID 39 (M): H 7.024 7.024 7.524 -0.500 RESID 40 (F): N 120.989 120.989 121.009 -0.020 RESID 40 (F): C 178.739 178.739 177.306 1.433 RESID 40 (F): CA 61.458 61.458 61.688 -0.230 RESID 40 (F): CB 37.571 37.571 38.938 -1.367 RESID 40 (F): H 8.736 8.736 8.978 -0.242 RESID 41 (S): N 114.834 114.834 115.651 -0.817 RESID 41 (S): C 175.784 175.784 175.775 0.009 RESID 41 (S): CA 61.979 61.979 61.459 0.520 RESID 41 (S): H 8.329 8.329 8.186 0.143 RESID 42 (A): N 122.458 122.458 123.669 -1.211 RESID 42 (A): C 180.324 180.324 180.390 -0.066 RESID 42 (A): CA 54.372 54.372 54.472 -0.100 RESID 42 (A): CB 17.418 17.418 18.919 -1.501 RESID 42 (A): H 7.710 7.710 7.470 0.240 RESID 44 (S): N 109.668 109.668 112.621 -2.953 RESID 44 (S): C 174.789 174.789 173.848 0.941 RESID 44 (S): CA 57.032 57.032 58.105 -1.073 RESID 44 (S): CB 62.801 62.801 62.674 0.127 RESID 44 (S): H 7.079 7.079 7.535 -0.456 RESID 45 (E): N 125.622 125.622 121.457 4.165 RESID 45 (E): C 178.227 178.227 177.037 1.190 RESID 45 (E): CA 57.752 57.752 57.579 0.173 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.045 -0.030 RESID 46 (G): N 115.828 115.828 111.188 4.640 RESID 46 (G): C 174.318 174.318 174.283 0.035 RESID 46 (G): CA 45.438 45.438 44.934 0.504 RESID 46 (G): H 9.212 9.212 8.455 0.757 RESID 47 (A): N 120.284 120.284 124.659 -4.375 RESID 47 (A): C 178.457 178.457 177.073 1.384 RESID 47 (A): CA 52.699 52.699 52.080 0.619 RESID 47 (A): CB 19.291 19.291 19.536 -0.245 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.205 -6.756 RESID 48 (T): C 174.625 174.625 174.550 0.075 RESID 48 (T): CA 59.499 59.499 60.434 -0.935 RESID 48 (T): CB 68.913 68.913 68.581 0.332 RESID 48 (T): H 8.718 8.718 8.177 0.541 RESID 49 (P): C 176.943 176.943 178.452 -1.509 RESID 49 (P): CA 66.751 66.751 66.278 0.473 RESID 49 (P): CB 29.736 29.736 31.640 -1.903 RESID 50 (Q): N 116.424 116.424 117.262 -0.838 RESID 50 (Q): C 178.919 178.919 177.808 1.111 RESID 50 (Q): CA 59.693 59.693 59.139 0.555 RESID 50 (Q): CB 28.084 28.084 28.258 -0.174 RESID 50 (Q): H 8.342 8.342 7.911 0.431 RESID 51 (D): N 120.826 120.826 120.403 0.423 RESID 51 (D): C 178.224 178.224 179.042 -0.818 RESID 51 (D): CA 57.228 57.228 57.281 -0.053 RESID 51 (D): CB 40.617 40.617 40.573 0.044 RESID 51 (D): H 7.919 7.919 7.664 0.255 RESID 52 (L): N 120.317 120.317 119.664 0.653 RESID 52 (L): C 178.982 178.982 179.110 -0.128 RESID 52 (L): CA 57.690 57.690 58.194 -0.504 RESID 52 (L): CB 39.442 39.442 41.771 -2.329 RESID 52 (L): H 8.039 8.039 8.331 -0.292 RESID 53 (N): N 118.163 118.163 117.226 0.937 RESID 53 (N): C 178.149 178.149 177.562 0.587 RESID 53 (N): CA 56.040 56.040 56.068 -0.028 RESID 53 (N): CB 36.716 36.716 38.558 -1.842 RESID 53 (N): H 8.595 8.595 8.396 0.199 RESID 54 (T): N 120.183 120.183 118.023 2.160 RESID 54 (T): C 177.093 177.093 176.369 0.724 RESID 54 (T): CA 66.747 66.747 67.102 -0.355 RESID 54 (T): CB 67.605 67.605 68.924 -1.319 RESID 54 (T): H 8.362 8.362 8.026 0.336 RESID 55 (M): N 120.374 120.374 119.415 0.959 RESID 55 (M): C 179.477 179.477 179.296 0.181 RESID 55 (M): CA 59.922 59.922 58.081 1.841 RESID 55 (M): CB 32.091 32.091 31.627 0.464 RESID 55 (M): H 7.905 7.905 7.983 -0.078 RESID 56 (L): N 121.034 121.034 120.110 0.924 RESID 56 (L): C 178.977 178.977 179.419 -0.442 RESID 56 (L): CA 57.690 57.690 57.564 0.126 RESID 56 (L): CB 40.223 40.223 41.331 -1.107 RESID 56 (L): H 8.525 8.525 8.048 0.477 RESID 57 (N): N 116.447 116.447 118.583 -2.136 RESID 57 (N): C 177.102 177.102 177.743 -0.641 RESID 57 (N): CA 54.773 54.773 56.025 -1.252 RESID 57 (N): CB 37.490 37.490 38.713 -1.223 RESID 57 (N): H 8.375 8.375 8.652 -0.277 RESID 58 (T): N 111.724 111.724 114.747 -3.023 RESID 58 (T): C 174.958 174.958 175.675 -0.717 RESID 58 (T): CA 63.653 63.653 65.261 -1.608 RESID 58 (T): CB 68.986 68.986 69.135 -0.149 RESID 58 (T): H 7.483 7.483 7.871 -0.388 RESID 59 (V): N 120.153 120.153 115.763 4.390 RESID 59 (V): C 175.994 175.994 176.646 -0.652 RESID 59 (V): CA 62.564 62.564 60.532 2.032 RESID 59 (V): CB 30.523 30.523 31.255 -0.731 RESID 59 (V): H 7.307 7.307 7.553 -0.246 RESID 60 (G): N 113.309 113.309 111.057 2.252 RESID 60 (G): C 174.472 174.472 175.265 -0.793 RESID 60 (G): CA 44.892 44.892 47.306 -2.413 RESID 60 (G): H 8.197 8.197 7.508 0.689 RESID 61 (G): N 108.981 108.981 108.566 0.415 RESID 61 (G): C 173.931 173.931 175.425 -1.494 RESID 61 (G): CA 44.938 44.938 45.990 -1.052 RESID 61 (G): H 8.205 8.205 8.396 -0.191 RESID 62 (H): N 119.423 119.423 123.005 -3.582 RESID 62 (H): CA 55.375 55.375 55.738 -0.363 RESID 62 (H): CB 28.338 28.338 27.992 0.346 RESID 62 (H): H 8.249 8.249 7.805 0.444 RESID 63 (Q): N 120.112 120.112 125.142 -5.030 RESID 63 (Q): C 178.619 178.619 177.147 1.472 RESID 63 (Q): CA 60.016 60.016 59.014 1.002 RESID 63 (Q): CB 27.470 27.470 28.162 -0.692 RESID 63 (Q): H 8.312 8.312 8.030 0.282 RESID 64 (A): N 122.070 122.070 122.016 0.054 RESID 64 (A): C 180.645 180.645 179.248 1.397 RESID 64 (A): CA 54.363 54.363 54.515 -0.152 RESID 64 (A): CB 16.830 16.830 17.655 -0.825 RESID 64 (A): H 8.646 8.646 8.472 0.174 RESID 65 (A): N 122.101 122.101 121.793 0.308 RESID 65 (A): C 179.165 179.165 179.227 -0.062 RESID 65 (A): CA 54.323 54.323 55.035 -0.712 RESID 65 (A): CB 17.403 17.403 18.585 -1.182 RESID 65 (A): H 7.938 7.938 8.283 -0.345 RESID 66 (M): N 115.922 115.922 118.500 -2.578 RESID 66 (M): C 179.437 179.437 178.329 1.108 RESID 66 (M): CA 56.210 56.210 58.300 -2.091 RESID 66 (M): CB 29.680 29.680 32.015 -2.335 RESID 66 (M): H 8.328 8.328 8.486 -0.158 RESID 67 (Q): N 120.598 120.598 118.435 2.163 RESID 67 (Q): C 178.374 178.374 178.460 -0.086 RESID 67 (Q): CA 58.420 58.420 58.834 -0.414 RESID 67 (Q): CB 26.882 26.882 28.195 -1.313 RESID 67 (Q): H 8.174 8.174 8.203 -0.029 RESID 68 (M): N 119.693 119.693 120.502 -0.809 RESID 68 (M): C 179.669 179.669 178.419 1.250 RESID 68 (M): CA 58.406 58.406 57.815 0.591 RESID 68 (M): CB 31.717 31.717 32.213 -0.496 RESID 68 (M): H 7.557 7.557 7.697 -0.140 RESID 69 (L): N 123.248 123.248 119.881 3.367 RESID 69 (L): C 178.454 178.454 178.847 -0.393 RESID 69 (L): CA 58.521 58.521 58.000 0.521 RESID 69 (L): CB 40.712 40.712 41.248 -0.536 RESID 69 (L): H 8.287 8.287 8.394 -0.107 RESID 70 (K): N 119.528 119.528 120.137 -0.609 RESID 70 (K): C 178.891 178.891 178.630 0.261 RESID 70 (K): CA 59.369 59.369 60.392 -1.024 RESID 70 (K): CB 30.800 30.800 32.279 -1.479 RESID 70 (K): H 8.306 8.306 8.358 -0.052 RESID 71 (E): N 119.059 119.059 118.168 0.891 RESID 71 (E): C 179.464 179.464 179.202 0.262 RESID 71 (E): CA 59.103 59.103 59.041 0.062 RESID 71 (E): CB 28.395 28.395 29.121 -0.726 RESID 71 (E): H 8.163 8.163 7.931 0.232 RESID 72 (T): N 117.976 117.976 116.948 1.028 RESID 72 (T): C 175.916 175.916 176.491 -0.575 RESID 72 (T): CA 66.907 66.907 67.345 -0.438 RESID 72 (T): CB 68.163 68.163 68.667 -0.504 RESID 72 (T): H 7.794 7.794 7.676 0.118 RESID 73 (I): N 122.293 122.293 122.033 0.260 RESID 73 (I): C 176.844 176.844 177.590 -0.746 RESID 73 (I): CA 65.347 65.347 65.772 -0.425 RESID 73 (I): CB 37.020 37.020 37.840 -0.820 RESID 73 (I): H 8.260 8.260 8.583 -0.323 RESID 74 (N): N 116.956 116.956 118.125 -1.169 RESID 74 (N): C 178.642 178.642 177.600 1.042 RESID 74 (N): CA 55.588 55.588 56.776 -1.188 RESID 74 (N): CB 37.023 37.023 38.194 -1.171 RESID 74 (N): H 8.165 8.165 8.573 -0.408 RESID 75 (E): N 122.128 122.128 120.672 1.456 RESID 75 (E): C 179.549 179.549 178.606 0.943 RESID 75 (E): CA 58.896 58.896 59.051 -0.155 RESID 75 (E): CB 28.408 28.408 29.184 -0.776 RESID 75 (E): H 7.915 7.915 7.857 0.058 RESID 76 (E): N 120.857 120.857 118.976 1.881 RESID 76 (E): C 179.419 179.419 178.596 0.823 RESID 76 (E): CA 57.647 57.647 58.339 -0.692 RESID 76 (E): CB 26.078 26.078 28.370 -2.292 RESID 76 (E): H 8.090 8.090 8.103 -0.013 RESID 77 (A): N 124.318 124.318 121.287 3.031 RESID 77 (A): C 178.886 178.886 179.578 -0.692 RESID 77 (A): CA 54.437 54.437 54.861 -0.424 RESID 77 (A): CB 16.640 16.640 17.974 -1.335 RESID 77 (A): H 8.246 8.246 7.930 0.316 RESID 78 (A): N 119.667 119.667 120.565 -0.898 RESID 78 (A): C 181.374 181.374 179.965 1.409 RESID 78 (A): CA 54.261 54.261 54.978 -0.717 RESID 78 (A): CB 16.777 16.777 18.234 -1.457 RESID 78 (A): H 7.439 7.439 7.722 -0.283 RESID 79 (E): N 121.472 121.472 118.941 2.531 RESID 79 (E): C 178.435 178.435 178.513 -0.078 RESID 79 (E): CA 58.099 58.099 58.938 -0.839 RESID 79 (E): CB 28.086 28.086 29.622 -1.536 RESID 79 (E): H 7.696 7.696 7.620 0.076 RESID 80 (W): N 121.572 121.572 122.126 -0.554 RESID 80 (W): C 179.617 179.617 178.375 1.242 RESID 80 (W): CA 61.361 61.361 60.503 0.858 RESID 80 (W): CB 28.839 28.839 29.674 -0.835 RESID 80 (W): H 8.413 8.413 8.738 -0.325 RESID 81 (D): N 120.002 120.002 118.981 1.021 RESID 81 (D): C 178.558 178.558 178.017 0.541 RESID 81 (D): CA 57.136 57.136 57.042 0.094 RESID 81 (D): CB 38.951 38.951 40.888 -1.937 RESID 81 (D): H 8.161 8.161 8.231 -0.070 RESID 82 (R): N 121.010 121.010 118.350 2.660 RESID 82 (R): C 178.218 178.218 178.533 -0.315 RESID 82 (R): CA 58.773 58.773 57.797 0.976 RESID 82 (R): CB 29.605 29.605 29.530 0.075 RESID 82 (R): H 7.766 7.766 7.498 0.268 RESID 83 (L): N 117.107 117.107 118.611 -1.504 RESID 83 (L): C 176.303 176.303 177.124 -0.821 RESID 83 (L): CA 54.728 54.728 56.521 -1.793 RESID 83 (L): CB 41.570 41.570 42.271 -0.701 RESID 83 (L): H 7.525 7.525 8.004 -0.479 RESID 84 (H): N 117.358 117.358 114.209 3.149 RESID 84 (H): CA 52.667 52.667 52.503 0.164 RESID 84 (H): CB 26.492 26.492 28.432 -1.940 RESID 84 (H): H 7.603 7.603 7.916 -0.313 RESID 85 (P): C 177.121 177.121 176.906 0.215 RESID 85 (P): CA 62.693 62.693 62.621 0.072 RESID 85 (P): CB 30.970 30.970 32.477 -1.508 RESID 86 (V): N 121.059 121.059 119.093 1.966 RESID 86 (V): C 176.303 176.303 176.105 0.198 RESID 86 (V): CA 61.702 61.702 62.680 -0.978 RESID 86 (V): CB 31.957 31.957 32.447 -0.490 RESID 86 (V): H 8.126 8.126 8.056 0.070 RESID 87 (H): N 125.415 125.415 121.355 4.060 RESID 87 (H): CA 55.425 55.425 54.651 0.774 RESID 87 (H): CB 29.192 29.192 30.268 -1.076 RESID 87 (H): H 8.746 8.746 7.905 0.841 RESID 88 (A): N 127.648 127.648 128.484 -0.836 RESID 88 (A): C 177.480 177.480 178.355 -0.875 RESID 88 (A): CA 51.855 51.855 52.615 -0.761 RESID 88 (A): CB 18.400 18.400 18.753 -0.353 RESID 88 (A): H 8.377 8.377 8.794 -0.417 RESID 89 (G): N 109.302 109.302 109.334 -0.032 RESID 89 (G): C 171.236 171.236 172.934 -1.698 RESID 89 (G): CA 43.948 43.948 43.848 0.100 RESID 89 (G): H 7.929 7.929 8.412 -0.483 RESID 90 (P): C 176.953 176.953 176.446 0.507 RESID 90 (P): CA 62.511 62.511 62.950 -0.439 RESID 90 (P): CB 31.228 31.228 32.799 -1.571 RESID 91 (I): N 122.181 122.181 117.010 5.171 RESID 91 (I): C 175.776 175.776 175.479 0.297 RESID 91 (I): CA 59.711 59.711 60.362 -0.651 RESID 91 (I): CB 37.679 37.679 38.517 -0.838 RESID 91 (I): H 8.239 8.239 8.071 0.168 RESID 92 (A): N 130.746 130.746 129.925 0.821 RESID 92 (A): C 175.049 175.049 177.328 -2.279 RESID 92 (A): CA 50.054 50.054 50.624 -0.570 RESID 92 (A): CB 17.059 17.059 18.248 -1.189 RESID 92 (A): H 8.260 8.260 8.470 -0.210 RESID 93 (P): C 178.165 178.165 177.184 0.981 RESID 93 (P): CA 63.580 63.580 64.462 -0.882 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.275 112.275 103.733 8.542 RESID 94 (G): C 174.269 174.269 173.851 0.418 RESID 94 (G): CA 44.895 44.895 44.928 -0.033 RESID 94 (G): H 8.610 8.610 8.135 0.475 RESID 95 (Q): N 120.052 120.052 118.858 1.194 RESID 95 (Q): C 175.195 175.195 175.315 -0.120 RESID 95 (Q): CA 54.175 54.175 54.248 -0.073 RESID 95 (Q): CB 28.925 28.925 31.237 -2.312 RESID 95 (Q): H 7.785 7.785 7.913 -0.128 RESID 96 (M): N 121.572 121.572 119.781 1.791 RESID 96 (M): C 176.072 176.072 175.885 0.187 RESID 96 (M): CA 54.297 54.297 53.449 0.848 RESID 96 (M): CB 33.491 33.491 34.336 -0.845 RESID 96 (M): H 8.414 8.414 8.316 0.097 RESID 97 (R): N 123.907 123.907 124.518 -0.611 RESID 97 (R): C 174.875 174.875 176.193 -1.318 RESID 97 (R): CA 54.851 54.851 56.452 -1.601 RESID 97 (R): CB 29.102 29.102 31.065 -1.963 RESID 97 (R): H 8.664 8.664 8.620 0.044 RESID 98 (E): N 123.482 123.482 126.122 -2.640 RESID 98 (E): C 174.698 174.698 175.092 -0.394 RESID 98 (E): CA 53.830 53.830 54.666 -0.836 RESID 98 (E): CB 28.870 28.870 29.490 -0.620 RESID 98 (E): H 8.642 8.642 8.828 -0.186 RESID 99 (P): C 177.311 177.311 176.864 0.447 RESID 99 (P): CA 62.255 62.255 62.007 0.248 RESID 100 (R): N 122.208 122.208 120.926 1.282 RESID 100 (R): C 178.541 178.541 178.518 0.023 RESID 100 (R): CA 52.801 52.801 54.050 -1.250 RESID 100 (R): CB 29.642 29.642 31.323 -1.681 RESID 100 (R): H 9.697 9.697 8.505 1.192 RESID 101 (G): N 117.170 117.170 108.712 8.458 RESID 101 (G): C 176.082 176.082 176.004 0.078 RESID 101 (G): CA 48.020 48.020 47.388 0.632 RESID 101 (G): H 11.573 11.573 9.193 2.380 RESID 102 (S): N 115.094 115.094 115.329 -0.235 RESID 102 (S): C 176.937 176.937 175.847 1.090 RESID 102 (S): CA 60.434 60.434 60.581 -0.147 RESID 102 (S): CB 61.273 61.273 62.317 -1.044 RESID 102 (S): H 9.196 9.196 8.372 0.824 RESID 103 (D): N 123.328 123.328 123.741 -0.413 RESID 103 (D): C 179.792 179.792 177.895 1.897 RESID 103 (D): CA 56.436 56.436 56.919 -0.483 RESID 103 (D): CB 40.620 40.620 40.366 0.254 RESID 103 (D): H 7.310 7.310 7.356 -0.046 RESID 104 (I): N 126.102 126.102 118.985 7.117 RESID 104 (I): C 172.720 172.720 176.499 -3.779 RESID 104 (I): CA 65.307 65.307 63.988 1.319 RESID 104 (I): CB 35.733 35.733 37.414 -1.681 RESID 104 (I): H 7.372 7.372 7.418 -0.046 RESID 105 (A): N 112.554 112.554 118.232 -5.678 RESID 105 (A): C 177.247 177.247 177.564 -0.317 RESID 105 (A): CA 50.100 50.100 51.627 -1.527 RESID 105 (A): CB 17.583 17.583 19.124 -1.541 RESID 105 (A): H 6.904 6.904 7.533 -0.629 RESID 106 (G): N 102.538 102.538 106.854 -4.316 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.734 -0.807 RESID 106 (G): H 6.898 6.898 7.255 -0.357 RESID 107 (T): N 113.544 113.544 115.058 -1.514 RESID 107 (T): C 177.016 177.016 175.657 1.359 RESID 107 (T): CA 63.516 63.516 65.011 -1.495 RESID 107 (T): CB 68.163 68.163 68.959 -0.796 RESID 107 (T): H 8.163 8.163 7.956 0.207 RESID 108 (T): N 106.573 106.573 113.008 -6.435 RESID 108 (T): C 173.268 173.268 174.153 -0.885 RESID 108 (T): CA 60.605 60.605 61.577 -0.972 RESID 108 (T): CB 68.841 68.841 69.641 -0.800 RESID 108 (T): H 7.075 7.075 7.588 -0.513 RESID 109 (S): N 112.536 112.536 117.071 -4.535 RESID 109 (S): C 174.094 174.094 173.683 0.411 RESID 109 (S): CA 53.701 53.701 56.956 -3.255 RESID 109 (S): CB 65.895 65.895 66.752 -0.857 RESID 109 (S): H 7.060 7.060 7.767 -0.707 RESID 110 (T): N 113.004 113.004 114.044 -1.040 RESID 110 (T): C 175.876 175.876 175.729 0.147 RESID 110 (T): CA 59.162 59.162 60.100 -0.938 RESID 110 (T): CB 70.769 70.769 70.376 0.393 RESID 110 (T): H 8.787 8.787 8.278 0.509 RESID 111 (L): N 122.967 122.967 123.825 -0.858 RESID 111 (L): C 178.174 178.174 178.339 -0.165 RESID 111 (L): CA 56.860 56.860 57.880 -1.020 RESID 111 (L): CB 39.984 39.984 41.243 -1.259 RESID 111 (L): H 8.741 8.741 8.698 0.043 RESID 112 (Q): N 116.024 116.024 117.131 -1.107 RESID 112 (Q): C 179.694 179.694 178.490 1.204 RESID 112 (Q): CA 59.104 59.104 59.752 -0.648 RESID 112 (Q): CB 26.831 26.831 27.887 -1.056 RESID 112 (Q): H 8.081 8.081 8.783 -0.702 RESID 113 (E): N 121.141 121.141 119.906 1.235 RESID 113 (E): C 177.759 177.759 179.058 -1.299 RESID 113 (E): CA 58.358 58.358 59.105 -0.746 RESID 113 (E): CB 28.283 28.283 29.160 -0.877 RESID 113 (E): H 7.593 7.593 7.657 -0.064 RESID 114 (Q): N 118.198 118.198 119.387 -1.189 RESID 114 (Q): C 178.242 178.242 178.656 -0.414 RESID 114 (Q): CA 59.583 59.583 59.473 0.110 RESID 114 (Q): CB 26.944 26.944 28.931 -1.987 RESID 114 (Q): H 7.933 7.933 8.167 -0.234 RESID 115 (I): N 118.448 118.448 120.121 -1.673 RESID 115 (I): C 179.560 179.560 178.367 1.193 RESID 115 (I): CA 65.155 65.155 64.777 0.378 RESID 115 (I): CB 37.279 37.279 37.770 -0.491 RESID 115 (I): H 8.568 8.568 8.616 -0.048 RESID 116 (G): N 111.302 111.302 108.089 3.213 RESID 116 (G): C 176.050 176.050 175.614 0.436 RESID 116 (G): CA 46.771 46.771 46.835 -0.064 RESID 116 (G): H 8.091 8.091 8.104 -0.013 RESID 117 (W): N 121.876 121.876 121.124 0.752 RESID 117 (W): C 178.942 178.942 178.199 0.743 RESID 117 (W): CA 61.621 61.621 58.823 2.798 RESID 117 (W): CB 26.857 26.857 29.495 -2.638 RESID 117 (W): H 8.199 8.199 7.827 0.372 RESID 118 (M): N 116.528 116.528 117.882 -1.354 RESID 118 (M): C 177.384 177.384 177.318 0.066 RESID 118 (M): CA 59.275 59.275 57.907 1.369 RESID 118 (M): CB 33.959 33.959 32.589 1.370 RESID 118 (M): H 8.442 8.442 8.357 0.085 RESID 119 (T): N 105.036 105.036 108.482 -3.446 RESID 119 (T): C 173.698 173.698 174.555 -0.857 RESID 119 (T): CA 60.667 60.667 61.570 -0.903 RESID 119 (T): CB 69.513 69.513 69.154 0.359 RESID 119 (T): H 7.840 7.840 7.815 0.025 RESID 120 (H): N 123.828 123.828 123.393 0.435 RESID 120 (H): CA 56.865 56.865 56.500 0.365 RESID 120 (H): CB 28.064 28.064 31.305 -3.241 RESID 120 (H): H 7.160 7.160 7.829 -0.669 RESID 121 (N): N 119.862 119.862 119.981 -0.119 RESID 121 (N): C 172.676 172.676 173.486 -0.810 RESID 121 (N): CA 48.832 48.832 50.541 -1.709 RESID 121 (N): CB 39.097 39.097 38.195 0.902 RESID 121 (N): H 7.310 7.310 7.343 -0.033 RESID 123 (P): C 177.534 177.534 176.077 1.457 RESID 123 (P): CA 63.741 63.741 63.262 0.479 RESID 123 (P): CB 31.775 31.775 32.268 -0.493 RESID 124 (I): N 122.925 122.925 121.962 0.963 RESID 124 (I): C 176.283 176.283 174.812 1.471 RESID 124 (I): CA 58.730 58.730 57.188 1.542 RESID 124 (I): CB 37.233 37.233 37.899 -0.666 RESID 124 (I): H 8.174 8.174 8.635 -0.461 RESID 125 (P): C 176.868 176.868 177.768 -0.900 RESID 125 (P): CA 62.385 62.385 62.017 0.368 RESID 125 (P): CB 27.782 27.782 29.783 -2.001 RESID 126 (V): N 116.272 116.272 118.753 -2.481 RESID 126 (V): C 176.584 176.584 177.061 -0.477 RESID 126 (V): CA 65.369 65.369 65.738 -0.369 RESID 126 (V): CB 29.835 29.835 30.486 -0.651 RESID 126 (V): H 8.968 8.968 8.207 0.761 RESID 127 (G): N 106.453 106.453 108.659 -2.206 RESID 127 (G): C 174.703 174.703 175.395 -0.692 RESID 127 (G): CA 46.759 46.759 47.262 -0.503 RESID 127 (G): H 7.649 7.649 8.291 -0.642 RESID 128 (E): N 121.659 121.659 121.851 -0.192 RESID 128 (E): C 179.564 179.564 178.637 0.927 RESID 128 (E): CA 57.803 57.803 59.114 -1.311 RESID 128 (E): CB 28.427 28.427 29.515 -1.088 RESID 128 (E): H 7.491 7.491 7.530 -0.039 RESID 129 (I): N 121.519 121.519 119.691 1.828 RESID 129 (I): C 176.160 176.160 177.584 -1.424 RESID 129 (I): CA 64.796 64.796 63.627 1.169 RESID 129 (I): CB 37.048 37.048 36.416 0.632 RESID 129 (I): H 7.994 7.994 7.991 0.003 RESID 130 (Y): N 117.160 117.160 120.162 -3.002 RESID 130 (Y): C 178.253 178.253 177.337 0.916 RESID 130 (Y): CA 55.169 55.169 60.296 -5.127 RESID 130 (Y): CB 35.832 35.832 37.764 -1.932 RESID 130 (Y): H 7.161 7.161 7.715 -0.554 RESID 131 (K): N 116.788 116.788 119.364 -2.576 RESID 131 (K): C 177.725 177.725 178.912 -1.187 RESID 131 (K): CA 59.987 59.987 59.816 0.171 RESID 131 (K): CB 31.065 31.065 32.143 -1.078 RESID 131 (K): H 7.892 7.892 7.797 0.095 RESID 132 (R): N 118.026 118.026 119.005 -0.979 RESID 132 (R): C 179.174 179.174 178.973 0.201 RESID 132 (R): CA 59.443 59.443 59.436 0.007 RESID 132 (R): CB 28.352 28.352 29.743 -1.391 RESID 132 (R): H 7.443 7.443 7.812 -0.369 RESID 133 (W): N 122.221 122.221 119.509 2.712 RESID 133 (W): C 178.412 178.412 178.949 -0.537 RESID 133 (W): CA 57.964 57.964 58.988 -1.024 RESID 133 (W): CB 28.473 28.473 28.311 0.162 RESID 133 (W): H 7.838 7.838 7.595 0.243 RESID 134 (I): N 119.651 119.651 120.008 -0.357 RESID 134 (I): C 178.206 178.206 178.250 -0.044 RESID 134 (I): CA 64.967 64.967 65.776 -0.809 RESID 134 (I): CB 36.899 36.899 37.449 -0.550 RESID 134 (I): H 8.356 8.356 7.907 0.449 RESID 135 (I): N 121.563 121.563 120.006 1.557 RESID 135 (I): C 178.458 178.458 178.074 0.384 RESID 135 (I): CA 65.746 65.746 65.355 0.391 RESID 135 (I): CB 36.587 36.587 37.672 -1.085 RESID 135 (I): H 8.721 8.721 8.109 0.612 RESID 136 (L): N 122.910 122.910 120.900 2.010 RESID 136 (L): C 180.667 180.667 178.834 1.833 RESID 136 (L): CA 58.362 58.362 58.032 0.330 RESID 136 (L): CB 40.278 40.278 41.370 -1.092 RESID 136 (L): H 8.195 8.195 8.208 -0.013 RESID 137 (G): N 108.300 108.300 106.963 1.337 RESID 137 (G): C 175.559 175.559 176.078 -0.519 RESID 137 (G): CA 47.114 47.114 47.248 -0.134 RESID 137 (G): H 8.104 8.104 8.052 0.052 RESID 138 (L): N 123.101 123.101 122.751 0.350 RESID 138 (L): C 178.850 178.850 178.744 0.106 RESID 138 (L): CA 57.568 57.568 57.596 -0.028 RESID 138 (L): CB 40.986 40.986 41.411 -0.425 RESID 138 (L): H 9.333 9.333 8.254 1.079 RESID 139 (N): N 117.852 117.852 117.529 0.323 RESID 139 (N): C 177.742 177.742 177.418 0.324 RESID 139 (N): CA 56.533 56.533 56.555 -0.022 RESID 139 (N): CB 38.540 38.540 38.444 0.096 RESID 139 (N): H 8.600 8.600 8.337 0.263 RESID 140 (K): N 119.693 119.693 120.347 -0.654 RESID 140 (K): C 178.941 178.941 179.038 -0.097 RESID 140 (K): CA 59.532 59.532 59.369 0.163 RESID 140 (K): CB 31.590 31.590 32.365 -0.775 RESID 140 (K): H 7.498 7.498 7.539 -0.041 RESID 141 (I): N 120.496 120.496 120.132 0.364 RESID 141 (I): C 178.242 178.242 177.856 0.386 RESID 141 (I): CA 64.715 64.715 65.356 -0.641 RESID 141 (I): CB 37.361 37.361 38.049 -0.688 RESID 141 (I): H 7.830 7.830 7.956 -0.126 RESID 142 (V): N 118.907 118.907 118.955 -0.048 RESID 142 (V): C 178.837 178.837 177.835 1.002 RESID 142 (V): CA 65.073 65.073 65.866 -0.793 RESID 142 (V): CB 30.815 30.815 31.264 -0.449 RESID 142 (V): H 8.405 8.405 8.197 0.208 RESID 143 (R): N 118.053 118.053 119.170 -1.117 RESID 143 (R): C 177.905 177.905 178.582 -0.677 RESID 143 (R): CA 57.985 57.985 58.839 -0.854 RESID 143 (R): CB 29.022 29.022 30.237 -1.215 RESID 143 (R): H 7.497 7.497 7.990 -0.493 RESID 144 (M): N 117.938 117.938 118.702 -0.764 RESID 144 (M): C 177.038 177.038 176.702 0.336 RESID 144 (M): CA 57.002 57.002 57.241 -0.239 RESID 144 (M): CB 31.937 31.937 33.575 -1.638 RESID 144 (M): H 7.794 7.794 7.614 0.180 RESID 145 (Y): N 117.996 117.996 118.266 -0.270 RESID 145 (Y): C 175.823 175.823 174.094 1.729 RESID 145 (Y): CA 58.392 58.392 57.786 0.605 RESID 145 (Y): CB 38.055 38.055 38.808 -0.753 RESID 145 (Y): H 7.957 7.957 7.913 0.044 RESID 146 (S): N 117.703 117.703 116.561 1.142 RESID 146 (S): CA 55.843 55.843 55.503 0.340 RESID 146 (S): CB 62.819 62.819 65.400 -2.581 RESID 146 (S): H 7.816 7.816 7.798 0.018 RESID 147 (P): C 177.307 177.307 176.923 0.384 RESID 147 (P): CA 62.982 62.982 62.657 0.325 RESID 147 (P): CB 31.105 31.105 32.526 -1.421 RESID 148 (T): N 114.189 114.189 113.036 1.153 RESID 148 (T): C 174.384 174.384 174.452 -0.068 RESID 148 (T): CA 61.754 61.754 61.986 -0.232 RESID 148 (T): CB 69.126 69.126 69.641 -0.515 RESID 148 (T): H 8.243 8.243 8.262 -0.019 RESID 149 (S): N 118.039 118.039 117.324 0.715 RESID 149 (S): C 176.049 176.049 172.932 3.117 RESID 149 (S): CA 57.084 57.084 57.919 -0.835 RESID 149 (S): CB 63.773 63.773 65.535 -1.762 RESID 149 (S): H 8.209 8.209 8.276 -0.067 RESID 150 (I): N 123.218 123.218 120.369 2.849 RESID 150 (I): C 175.838 175.838 176.042 -0.204 RESID 150 (I): CA 61.409 61.409 62.350 -0.941 RESID 150 (I): CB 37.304 37.304 39.002 -1.698 RESID 150 (I): H 8.462 8.462 8.518 -0.056 RESID 151 (L): N 120.025 120.025 123.285 -3.260 RESID 151 (L): C 177.716 177.716 176.835 0.881 RESID 151 (L): CA 56.064 56.064 57.394 -1.330 RESID 151 (L): CB 40.557 40.557 41.652 -1.095 RESID 151 (L): H 7.571 7.571 8.300 -0.729 RESID 152 (D): N 116.908 116.908 112.882 4.026 RESID 152 (D): C 175.895 175.895 175.661 0.234 RESID 152 (D): CA 53.746 53.746 53.119 0.627 RESID 152 (D): CB 41.286 41.286 40.123 1.163 RESID 152 (D): H 7.630 7.630 8.337 -0.707 RESID 153 (I): N 122.319 122.319 123.464 -1.145 RESID 153 (I): C 173.853 173.853 175.232 -1.379 RESID 153 (I): CA 59.638 59.638 60.791 -1.153 RESID 153 (I): CB 34.747 34.747 35.483 -0.736 RESID 153 (I): H 7.403 7.403 7.517 -0.114 RESID 154 (R): N 124.387 124.387 126.244 -1.857 RESID 154 (R): C 175.827 175.827 175.220 0.607 RESID 154 (R): CA 53.765 53.765 54.063 -0.298 RESID 154 (R): CB 31.680 31.680 32.607 -0.927 RESID 154 (R): H 8.139 8.139 7.908 0.231 RESID 155 (Q): N 127.249 127.249 125.493 1.756 RESID 155 (Q): C 177.138 177.138 176.474 0.664 RESID 155 (Q): CA 55.402 55.402 56.063 -0.661 RESID 155 (Q): CB 26.369 26.369 29.223 -2.854 RESID 155 (Q): H 7.672 7.672 7.624 0.048 RESID 156 (G): N 116.938 116.938 113.592 3.346 RESID 156 (G): C 173.487 173.487 174.854 -1.367 RESID 156 (G): CA 44.636 44.636 43.412 1.224 RESID 156 (G): H 9.758 9.758 9.102 0.656 RESID 157 (P): C 177.032 177.032 177.395 -0.363 RESID 157 (P): CA 65.230 65.230 64.677 0.554 RESID 157 (P): CB 29.734 29.734 32.170 -2.436 RESID 158 (K): N 115.461 115.461 117.241 -1.780 RESID 158 (K): C 175.647 175.647 175.741 -0.094 RESID 158 (K): CA 53.583 53.583 55.139 -1.556 RESID 158 (K): CB 31.253 31.253 33.097 -1.844 RESID 158 (K): H 8.450 8.450 8.011 0.439 RESID 159 (E): N 126.095 126.095 122.089 4.006 RESID 159 (E): C 174.613 174.613 174.742 -0.129 RESID 159 (E): CA 53.043 53.043 53.709 -0.666 RESID 159 (E): CB 30.960 30.960 30.268 0.692 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.964 0.601 RESID 160 (P): CA 62.981 62.981 63.231 -0.250 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.118 3.169 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.535 62.535 62.306 0.230 RESID 161 (F): CB 38.448 38.448 39.733 -1.285 RESID 161 (F): H 9.394 9.394 9.176 0.218 RESID 162 (R): N 116.012 116.012 117.452 -1.440 RESID 162 (R): C 177.306 177.306 177.346 -0.040 RESID 162 (R): CA 59.309 59.309 58.841 0.468 RESID 162 (R): CB 28.973 28.973 28.863 0.110 RESID 162 (R): H 8.971 8.971 8.376 0.595 RESID 163 (D): N 119.311 119.311 120.790 -1.479 RESID 163 (D): C 178.200 178.200 177.590 0.610 RESID 163 (D): CA 56.674 56.674 56.770 -0.097 RESID 163 (D): CB 39.404 39.404 40.754 -1.349 RESID 163 (D): H 6.904 6.904 7.756 -0.852 RESID 164 (Y): N 124.751 124.751 121.805 2.946 RESID 164 (Y): C 175.827 175.827 177.622 -1.795 RESID 164 (Y): CA 59.022 59.022 60.901 -1.879 RESID 164 (Y): CB 37.334 37.334 38.219 -0.885 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.972 1.479 RESID 165 (V): C 177.809 177.809 177.881 -0.072 RESID 165 (V): CA 65.890 65.890 66.846 -0.956 RESID 165 (V): CB 30.516 30.516 31.076 -0.560 RESID 165 (V): H 8.199 8.199 8.025 0.174 RESID 166 (D): N 117.911 117.911 119.626 -1.715 RESID 166 (D): C 178.810 178.810 178.996 -0.186 RESID 166 (D): CA 57.211 57.211 57.494 -0.283 RESID 166 (D): CB 40.419 40.419 40.135 0.284 RESID 166 (D): H 7.436 7.436 7.808 -0.372 RESID 167 (R): N 119.417 119.417 119.719 -0.302 RESID 167 (R): C 178.956 178.956 178.690 0.266 RESID 167 (R): CA 59.500 59.500 59.569 -0.069 RESID 167 (R): CB 29.748 29.748 30.242 -0.494 RESID 167 (R): H 7.846 7.846 7.950 -0.104 RESID 168 (F): N 124.802 124.802 121.536 3.266 RESID 168 (F): C 177.173 177.173 177.129 0.044 RESID 168 (F): CA 61.738 61.738 61.828 -0.090 RESID 168 (F): CB 38.397 38.397 38.793 -0.396 RESID 168 (F): H 8.937 8.937 8.573 0.364 RESID 169 (Y): N 116.773 116.773 119.379 -2.606 RESID 169 (Y): C 178.933 178.933 177.432 1.501 RESID 169 (Y): CA 62.795 62.795 62.261 0.534 RESID 169 (Y): CB 36.463 36.463 38.469 -2.006 RESID 169 (Y): H 8.588 8.588 8.754 -0.166 RESID 170 (K): N 121.137 121.137 119.417 1.720 RESID 170 (K): C 179.460 179.460 179.239 0.221 RESID 170 (K): CA 59.469 59.469 59.392 0.078 RESID 170 (K): CB 31.416 31.416 31.997 -0.581 RESID 170 (K): H 8.188 8.188 8.374 -0.186 RESID 171 (T): N 117.164 117.164 116.782 0.382 RESID 171 (T): C 175.757 175.757 176.110 -0.353 RESID 171 (T): CA 65.985 65.985 66.428 -0.443 RESID 171 (T): CB 67.866 67.866 68.766 -0.900 RESID 171 (T): H 7.593 7.593 7.873 -0.280 RESID 172 (L): N 122.652 122.652 122.132 0.520 RESID 172 (L): C 178.272 178.272 178.825 -0.553 RESID 172 (L): CA 57.093 57.093 57.719 -0.626 RESID 172 (L): CB 41.061 41.061 41.436 -0.375 RESID 172 (L): H 7.822 7.822 8.092 -0.270 RESID 173 (R): N 116.836 116.836 118.851 -2.015 RESID 173 (R): C 177.861 177.861 178.062 -0.201 RESID 173 (R): CA 57.454 57.454 58.000 -0.546 RESID 173 (R): CB 28.836 28.836 29.309 -0.473 RESID 173 (R): H 7.868 7.868 8.005 -0.137 RESID 174 (A): N 122.072 122.072 119.596 2.476 RESID 174 (A): C 178.754 178.754 177.418 1.336 RESID 174 (A): CA 53.140 53.140 52.236 0.904 RESID 174 (A): CB 17.696 17.696 19.030 -1.334 RESID 174 (A): H 7.502 7.502 7.283 0.219 RESID 175 (E): N 118.608 118.608 119.116 -0.508 RESID 175 (E): CA 56.862 56.862 54.781 2.082 RESID 175 (E): CB 29.061 29.061 30.182 -1.121 RESID 175 (E): H 7.891 7.891 7.422 0.469 RESID 176 (Q): C 176.010 176.010 174.421 1.589 RESID 176 (Q): CA 55.871 55.871 55.036 0.835 RESID 176 (Q): CB 27.612 27.612 28.239 -0.627 RESID 177 (A): N 123.211 123.211 125.838 -2.627 RESID 177 (A): C 177.935 177.935 175.926 2.009 RESID 177 (A): CA 52.492 52.492 50.735 1.757 RESID 177 (A): CB 18.267 18.267 21.566 -3.299 RESID 177 (A): H 7.910 7.910 8.075 -0.165 RESID 178 (S): N 114.405 114.405 115.434 -1.029 RESID 178 (S): C 174.829 174.829 175.717 -0.888 RESID 178 (S): CA 57.818 57.818 58.648 -0.830 RESID 178 (S): CB 63.324 63.324 64.702 -1.378 RESID 178 (S): H 8.050 8.050 8.351 -0.301 RESID 179 (Q): N 121.601 121.601 121.503 0.098 RESID 179 (Q): CA 56.477 56.477 59.301 -2.824 RESID 179 (Q): CB 28.612 28.612 28.707 -0.095 RESID 179 (Q): H 8.387 8.387 9.083 -0.696 RESID 182 (K): C 177.038 177.038 178.848 -1.810 RESID 183 (N): N 119.440 119.440 119.046 0.394 RESID 183 (N): C 175.535 175.535 177.381 -1.846 RESID 183 (N): CA 53.510 53.510 56.702 -3.192 RESID 183 (N): CB 38.063 38.063 38.412 -0.349 RESID 183 (N): H 8.361 8.361 8.372 -0.011 RESID 184 (A): N 123.874 123.874 122.570 1.304 RESID 184 (A): C 178.395 178.395 179.104 -0.709 RESID 184 (A): CA 53.252 53.252 54.942 -1.690 RESID 184 (A): CB 18.013 18.013 18.302 -0.289 RESID 184 (A): H 8.113 8.113 7.655 0.458 RESID 185 (A): N 122.374 122.374 121.012 1.362 RESID 185 (A): C 179.011 179.011 179.594 -0.583 RESID 185 (A): CA 52.991 52.991 55.495 -2.504 RESID 185 (A): CB 17.509 17.509 18.421 -0.912 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 110.178 4.690 RESID 186 (T): C 175.524 175.524 176.892 -1.368 RESID 186 (T): CA 64.805 64.805 65.704 -0.899 RESID 186 (T): CB 68.599 68.599 69.174 -0.575 RESID 186 (T): H 8.065 8.065 8.002 0.063 RESID 187 (E): N 120.429 120.429 120.167 0.262 RESID 187 (E): C 177.966 177.966 177.568 0.398 RESID 187 (E): CA 59.121 59.121 58.444 0.677 RESID 187 (E): CB 28.388 28.388 30.321 -1.933 RESID 187 (E): H 8.501 8.501 8.143 0.358 RESID 188 (T): N 113.138 113.138 113.628 -0.490 RESID 188 (T): C 176.432 176.432 175.886 0.546 RESID 188 (T): CA 64.518 64.518 64.528 -0.010 RESID 188 (T): CB 68.412 68.412 70.338 -1.926 RESID 188 (T): H 7.655 7.655 8.253 -0.598 RESID 189 (L): N 123.675 123.675 123.685 -0.010 RESID 189 (L): C 177.464 177.464 178.298 -0.834 RESID 189 (L): CA 57.020 57.020 58.127 -1.107 RESID 189 (L): CB 41.061 41.061 41.004 0.057 RESID 189 (L): H 7.774 7.774 7.927 -0.153 RESID 190 (L): N 119.986 119.986 120.515 -0.529 RESID 190 (L): C 180.380 180.380 177.904 2.476 RESID 190 (L): CA 57.020 57.020 57.811 -0.791 RESID 190 (L): CB 40.622 40.622 41.193 -0.571 RESID 190 (L): H 7.555 7.555 7.743 -0.188 RESID 191 (V): N 117.204 117.204 112.368 4.836 RESID 191 (V): C 177.419 177.419 178.587 -1.168 RESID 191 (V): CA 65.633 65.633 64.233 1.401 RESID 191 (V): CB 30.956 30.956 31.203 -0.247 RESID 191 (V): H 7.362 7.362 7.306 0.056 RESID 192 (Q): N 117.410 117.410 121.236 -3.826 RESID 192 (Q): C 177.688 177.688 177.751 -0.063 RESID 192 (Q): CA 58.390 58.390 58.571 -0.180 RESID 192 (Q): CB 27.993 27.993 28.627 -0.634 RESID 192 (Q): H 7.833 7.833 8.621 -0.788 RESID 193 (N): N 115.828 115.828 115.051 0.777 RESID 193 (N): C 174.885 174.885 173.969 0.916 RESID 193 (N): CA 52.412 52.412 52.927 -0.515 RESID 193 (N): CB 37.762 37.762 39.365 -1.603 RESID 193 (N): H 7.754 7.754 8.373 -0.619 RESID 194 (A): N 124.973 124.973 122.645 2.328 RESID 194 (A): C 175.707 175.707 176.781 -1.074 RESID 194 (A): CA 51.299 51.299 51.933 -0.634 RESID 194 (A): CB 17.899 17.899 19.616 -1.716 RESID 194 (A): H 7.223 7.223 7.476 -0.253 RESID 195 (N): N 119.681 119.681 119.745 -0.064 RESID 195 (N): C 172.979 172.979 175.366 -2.387 RESID 195 (N): CA 50.977 50.977 52.238 -1.261 RESID 195 (N): CB 34.826 34.826 37.681 -2.855 RESID 195 (N): H 8.998 8.998 8.285 0.713 RESID 196 (P): C 178.957 178.957 178.191 0.766 RESID 196 (P): CA 66.313 66.313 66.017 0.296 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.972 115.972 117.366 -1.394 RESID 197 (D): C 179.114 179.114 178.065 1.049 RESID 197 (D): CA 56.882 56.882 56.354 0.528 RESID 197 (D): CB 40.323 40.323 40.568 -0.245 RESID 197 (D): H 7.626 7.626 9.230 -1.604 RESID 198 (C): N 116.920 116.920 119.317 -2.397 RESID 198 (C): C 176.548 176.548 176.127 0.421 RESID 198 (C): CA 63.112 63.112 61.803 1.309 RESID 198 (C): CB 27.065 27.065 28.269 -1.204 RESID 198 (C): H 8.484 8.484 7.893 0.591 RESID 199 (K): N 122.047 122.047 121.002 1.045 RESID 199 (K): C 178.115 178.115 178.457 -0.342 RESID 199 (K): CA 60.964 60.964 60.008 0.956 RESID 199 (K): CB 31.374 31.374 32.350 -0.976 RESID 199 (K): H 9.403 9.403 8.555 0.848 RESID 200 (T): N 113.368 113.368 112.675 0.693 RESID 200 (T): C 176.421 176.421 176.563 -0.142 RESID 200 (T): CA 66.219 66.219 65.752 0.467 RESID 200 (T): CB 68.305 68.305 68.396 -0.091 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.754 1.000 RESID 201 (I): C 178.422 178.422 178.308 0.114 RESID 201 (I): CA 63.967 63.967 63.974 -0.007 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.460 -1.288 RESID 202 (L): C 180.658 180.658 178.969 1.689 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.441 -0.454 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.462 0.902 RESID 203 (K): C 178.347 178.347 177.117 1.230 RESID 203 (K): CA 58.297 58.297 57.926 0.371 RESID 203 (K): CB 30.704 30.704 32.567 -1.863 RESID 203 (K): H 8.407 8.407 8.459 -0.052 RESID 204 (A): N 120.509 120.509 121.032 -0.523 RESID 204 (A): C 178.811 178.811 177.600 1.211 RESID 204 (A): CA 52.929 52.929 51.770 1.159 RESID 204 (A): CB 17.493 17.493 19.319 -1.826 RESID 204 (A): H 7.076 7.076 7.423 -0.347 RESID 205 (L): N 118.566 118.566 120.207 -1.641 RESID 205 (L): C 178.468 178.468 177.622 0.846 RESID 205 (L): CA 55.890 55.890 54.223 1.667 RESID 205 (L): CB 41.396 41.396 42.617 -1.221 RESID 205 (L): H 7.325 7.325 7.252 0.073 RESID 206 (G): N 104.977 104.977 107.439 -2.462 RESID 206 (G): C 171.732 171.732 174.930 -3.198 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.392 7.392 8.434 -1.042 RESID 207 (P): C 178.103 178.103 177.613 0.490 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.871 3.119 RESID 208 (G): C 174.548 174.548 173.992 0.556 RESID 208 (G): CA 44.911 44.911 44.198 0.713 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.856 -0.185 RESID 209 (A): C 177.737 177.737 177.382 0.355 RESID 209 (A): CA 52.003 52.003 52.516 -0.513 RESID 209 (A): CB 18.649 18.649 19.215 -0.566 RESID 209 (A): H 7.060 7.060 7.722 -0.662 RESID 210 (T): N 113.573 113.573 114.736 -1.163 RESID 210 (T): C 175.876 175.876 176.050 -0.174 RESID 210 (T): CA 59.969 59.969 61.590 -1.621 RESID 210 (T): CB 70.921 70.921 70.149 0.772 RESID 210 (T): H 8.509 8.509 8.010 0.499 RESID 211 (L): N 122.818 122.818 124.171 -1.353 RESID 211 (L): C 179.156 179.156 179.159 -0.003 RESID 211 (L): CA 57.717 57.717 58.730 -1.014 RESID 211 (L): CB 40.094 40.094 41.212 -1.118 RESID 211 (L): H 8.808 8.808 8.716 0.092 RESID 212 (E): N 117.954 117.954 119.384 -1.430 RESID 212 (E): C 179.562 179.562 178.796 0.766 RESID 212 (E): CA 59.912 59.912 60.006 -0.094 RESID 212 (E): CB 28.175 28.175 29.286 -1.111 RESID 212 (E): H 8.486 8.486 8.668 -0.182 RESID 213 (E): N 120.923 120.923 120.179 0.744 RESID 213 (E): C 180.145 180.145 178.788 1.357 RESID 213 (E): CA 59.008 59.008 58.880 0.128 RESID 213 (E): CB 28.702 28.702 29.114 -0.412 RESID 213 (E): H 7.686 7.686 7.561 0.125 RESID 214 (M): N 120.367 120.367 119.290 1.077 RESID 214 (M): C 177.479 177.479 178.529 -1.050 RESID 214 (M): CA 59.799 59.799 59.836 -0.037 RESID 214 (M): CB 32.189 32.189 32.564 -0.375 RESID 214 (M): H 8.438 8.438 8.399 0.039 RESID 215 (M): N 117.265 117.265 119.574 -2.309 RESID 215 (M): C 179.727 179.727 178.229 1.498 RESID 215 (M): CA 58.940 58.940 58.431 0.509 RESID 215 (M): CB 31.807 31.807 32.103 -0.296 RESID 215 (M): H 8.680 8.680 8.400 0.280 RESID 216 (T): N 117.065 117.065 115.605 1.460 RESID 216 (T): C 176.723 176.723 177.157 -0.434 RESID 216 (T): CA 66.075 66.075 66.179 -0.104 RESID 216 (T): CB 68.120 68.120 68.754 -0.633 RESID 216 (T): H 8.238 8.238 7.996 0.242 RESID 217 (A): N 123.284 123.284 124.426 -1.142 RESID 217 (A): C 179.598 179.598 178.371 1.227 RESID 217 (A): CA 54.428 54.428 54.421 0.007 RESID 217 (A): CB 18.026 18.026 18.577 -0.551 RESID 217 (A): H 7.900 7.900 8.078 -0.178 RESID 218 (C): N 111.318 111.318 116.125 -4.807 RESID 218 (C): C 175.569 175.569 174.050 1.519 RESID 218 (C): CA 59.945 59.945 58.084 1.861 RESID 218 (C): CB 27.627 27.627 28.460 -0.833 RESID 218 (C): H 7.318 7.318 7.637 -0.319 RESID 219 (Q): N 122.549 122.549 121.684 0.865 RESID 219 (Q): C 176.515 176.515 176.276 0.239 RESID 219 (Q): CA 57.863 57.863 56.977 0.886 RESID 219 (Q): CB 27.685 27.685 28.261 -0.576 RESID 219 (Q): H 7.437 7.437 7.369 0.068 RESID 220 (G): N 110.115 110.115 113.338 -3.223 RESID 220 (G): C 174.546 174.546 173.956 0.590 RESID 220 (G): CA 44.931 44.931 45.466 -0.535 RESID 220 (G): H 8.555 8.555 8.727 -0.172 N HA C CA CB H RESID 3 (V): -0.157 ----- -0.315 -1.900 -2.050 -0.147 RESID 4 (Q): 0.386 ----- 1.251 -0.045 -0.925 -0.216 RESID 5 (N): 1.915 ----- -0.255 -2.926 -1.513 0.035 RESID 6 (L): -4.989 ----- 1.340 -0.094 -1.598 -0.571 RESID 7 (Q): -1.220 ----- -0.020 0.167 -0.658 -0.678 RESID 8 (G): 1.038 ----- 0.326 -0.171 ----- 0.357 RESID 9 (Q): 1.503 ----- -0.415 -1.101 -0.427 -0.165 RESID 10 (M): -1.824 ----- -0.464 -0.136 -0.521 -0.217 RESID 11 (V): 3.758 ----- 0.367 0.723 -0.413 0.066 RESID 12 (H): -0.309 ----- ----- 0.942 0.724 0.005 RESID 13 (Q): -0.924 ----- -0.294 -0.514 0.702 0.160 RESID 14 (A): -1.016 ----- 0.296 -0.458 -1.661 -0.031 RESID 15 (I): -1.094 ----- -1.800 -0.187 -0.560 -0.322 RESID 16 (S): 0.692 ----- 0.012 -1.814 -0.339 -0.079 RESID 17 (P): ----- ----- 0.420 -0.683 -0.865 ----- RESID 18 (R): -0.672 ----- 1.192 -0.584 -1.044 -0.676 RESID 19 (T): 2.121 ----- -0.920 -0.919 -0.659 0.281 RESID 20 (L): -1.032 ----- -0.685 -0.566 -1.221 -0.642 RESID 21 (N): -1.152 ----- 0.075 -0.796 -1.156 0.218 RESID 22 (A): -0.984 ----- ----- -0.756 -0.621 -0.280 RESID 23 (W): ----- ----- -2.192 -2.008 -0.552 ----- RESID 24 (V): 0.138 ----- 0.459 0.013 -0.524 0.115 RESID 25 (K): -3.296 ----- 0.181 -1.333 -1.408 0.210 RESID 26 (V): ----- ----- -0.562 -1.008 ----- ----- RESID 27 (V): 1.705 ----- 1.326 -0.786 -0.831 -0.120 RESID 28 (E): 0.710 ----- -0.768 -0.564 -0.547 0.574 RESID 29 (E): -1.976 ----- -0.261 -0.066 -0.493 -0.028 RESID 30 (K): -3.700 ----- 0.865 0.953 1.151 0.058 RESID 31 (A): 0.168 ----- -2.860 -1.855 -1.888 0.426 RESID 32 (F): -3.057 ----- 0.091 1.465 -1.629 -1.026 RESID 33 (S): -2.331 ----- -1.342 0.570 -1.657 -0.433 RESID 34 (P): ----- ----- 0.564 0.499 -0.873 ----- RESID 35 (E): -1.900 ----- -1.035 -0.320 -0.070 0.778 RESID 36 (V): -2.453 ----- -0.373 -1.402 -1.368 0.393 RESID 37 (I): -0.843 ----- 0.516 0.020 -1.509 -0.129 RESID 38 (P): ----- ----- 1.163 -0.963 -1.940 ----- RESID 39 (M): -0.176 ----- -0.979 0.318 -0.538 -0.500 RESID 40 (F): -0.020 ----- 1.433 -0.230 -1.367 -0.242 RESID 41 (S): -0.817 ----- 0.009 0.520 ----- 0.143 RESID 42 (A): -1.211 ----- -0.066 -0.100 -1.501 0.240 RESID 44 (S): -2.953 ----- 0.941 -1.073 0.127 -0.456 RESID 45 (E): 4.165 ----- 1.190 0.173 -1.246 -0.030 RESID 46 (G): 4.640 ----- 0.035 0.504 ----- 0.757 RESID 47 (A): -4.375 ----- 1.384 0.619 -0.245 -0.043 RESID 48 (T): -6.756 ----- 0.075 -0.935 0.332 0.541 RESID 49 (P): ----- ----- -1.509 0.473 -1.903 ----- RESID 50 (Q): -0.838 ----- 1.111 0.555 -0.174 0.431 RESID 51 (D): 0.423 ----- -0.818 -0.053 0.044 0.255 RESID 52 (L): 0.653 ----- -0.128 -0.504 -2.329 -0.292 RESID 53 (N): 0.937 ----- 0.587 -0.028 -1.842 0.199 RESID 54 (T): 2.160 ----- 0.724 -0.355 -1.319 0.336 RESID 55 (M): 0.959 ----- 0.181 1.841 0.464 -0.078 RESID 56 (L): 0.924 ----- -0.442 0.126 -1.107 0.477 RESID 57 (N): -2.136 ----- -0.641 -1.252 -1.223 -0.277 RESID 58 (T): -3.023 ----- -0.717 -1.608 -0.149 -0.388 RESID 59 (V): 4.390 ----- -0.652 2.032 -0.731 -0.246 RESID 60 (G): 2.252 ----- -0.793 -2.413 ----- 0.689 RESID 61 (G): 0.415 ----- -1.494 -1.052 ----- -0.191 RESID 62 (H): -3.582 ----- ----- -0.363 0.346 0.444 RESID 63 (Q): -5.030 ----- 1.472 1.002 -0.692 0.282 RESID 64 (A): 0.054 ----- 1.397 -0.152 -0.825 0.174 RESID 65 (A): 0.308 ----- -0.062 -0.712 -1.182 -0.345 RESID 66 (M): -2.578 ----- 1.108 -2.091 -2.335 -0.158 RESID 67 (Q): 2.163 ----- -0.086 -0.414 -1.313 -0.029 RESID 68 (M): -0.809 ----- 1.250 0.591 -0.496 -0.140 RESID 69 (L): 3.367 ----- -0.393 0.521 -0.536 -0.107 RESID 70 (K): -0.609 ----- 0.261 -1.024 -1.479 -0.052 RESID 71 (E): 0.891 ----- 0.262 0.062 -0.726 0.232 RESID 72 (T): 1.028 ----- -0.575 -0.438 -0.504 0.118 RESID 73 (I): 0.260 ----- -0.746 -0.425 -0.820 -0.323 RESID 74 (N): -1.169 ----- 1.042 -1.188 -1.171 -0.408 RESID 75 (E): 1.456 ----- 0.943 -0.155 -0.776 0.058 RESID 76 (E): 1.881 ----- 0.823 -0.692 -2.292 -0.013 RESID 77 (A): 3.031 ----- -0.692 -0.424 -1.335 0.316 RESID 78 (A): -0.898 ----- 1.409 -0.717 -1.457 -0.283 RESID 79 (E): 2.531 ----- -0.078 -0.839 -1.536 0.076 RESID 80 (W): -0.554 ----- 1.242 0.858 -0.835 -0.325 RESID 81 (D): 1.021 ----- 0.541 0.094 -1.937 -0.070 RESID 82 (R): 2.660 ----- -0.315 0.976 0.075 0.268 RESID 83 (L): -1.504 ----- -0.821 -1.793 -0.701 -0.479 RESID 84 (H): 3.149 ----- ----- 0.164 -1.940 -0.313 RESID 85 (P): ----- ----- 0.215 0.072 -1.508 ----- RESID 86 (V): 1.966 ----- 0.198 -0.978 -0.490 0.070 RESID 87 (H): 4.060 ----- ----- 0.774 -1.076 0.841 RESID 88 (A): -0.836 ----- -0.875 -0.761 -0.353 -0.417 RESID 89 (G): -0.032 ----- -1.698 0.100 ----- -0.483 RESID 90 (P): ----- ----- 0.507 -0.439 -1.571 ----- RESID 91 (I): 5.171 ----- 0.297 -0.651 -0.838 0.168 RESID 92 (A): 0.821 ----- -2.279 -0.570 -1.189 -0.210 RESID 93 (P): ----- ----- 0.981 -0.882 -1.251 ----- RESID 94 (G): 8.542 ----- 0.418 -0.033 ----- 0.475 RESID 95 (Q): 1.194 ----- -0.120 -0.073 -2.312 -0.128 RESID 96 (M): 1.791 ----- 0.187 0.848 -0.845 0.097 RESID 97 (R): -0.611 ----- -1.318 -1.601 -1.963 0.044 RESID 98 (E): -2.640 ----- -0.394 -0.836 -0.620 -0.186 RESID 99 (P): ----- ----- 0.447 0.248 ----- ----- RESID 100 (R): 1.282 ----- 0.023 -1.250 -1.681 1.192 RESID 101 (G): 8.458 ----- 0.078 0.632 ----- 2.380 RESID 102 (S): -0.235 ----- 1.090 -0.147 -1.044 0.824 RESID 103 (D): -0.413 ----- 1.897 -0.483 0.254 -0.046 RESID 104 (I): 7.117 ----- -3.779 1.319 -1.681 -0.046 RESID 105 (A): -5.678 ----- -0.317 -1.527 -1.541 -0.629 RESID 106 (G): -4.316 ----- -1.763 -0.807 ----- -0.357 RESID 107 (T): -1.514 ----- 1.359 -1.495 -0.796 0.207 RESID 108 (T): -6.435 ----- -0.885 -0.972 -0.800 -0.513 RESID 109 (S): -4.535 ----- 0.411 -3.255 -0.857 -0.707 RESID 110 (T): -1.040 ----- 0.147 -0.938 0.393 0.509 RESID 111 (L): -0.858 ----- -0.165 -1.020 -1.259 0.043 RESID 112 (Q): -1.107 ----- 1.204 -0.648 -1.056 -0.702 RESID 113 (E): 1.235 ----- -1.299 -0.746 -0.877 -0.064 RESID 114 (Q): -1.189 ----- -0.414 0.110 -1.987 -0.234 RESID 115 (I): -1.673 ----- 1.193 0.378 -0.491 -0.048 RESID 116 (G): 3.213 ----- 0.436 -0.064 ----- -0.013 RESID 117 (W): 0.752 ----- 0.743 2.798 -2.638 0.372 RESID 118 (M): -1.354 ----- 0.066 1.369 1.370 0.085 RESID 119 (T): -3.446 ----- -0.857 -0.903 0.359 0.025 RESID 120 (H): 0.435 ----- ----- 0.365 -3.241 -0.669 RESID 121 (N): -0.119 ----- -0.810 -1.709 0.902 -0.033 RESID 123 (P): ----- ----- 1.457 0.479 -0.493 ----- RESID 124 (I): 0.963 ----- 1.471 1.542 -0.666 -0.461 RESID 125 (P): ----- ----- -0.900 0.368 -2.001 ----- RESID 126 (V): -2.481 ----- -0.477 -0.369 -0.651 0.761 RESID 127 (G): -2.206 ----- -0.692 -0.503 ----- -0.642 RESID 128 (E): -0.192 ----- 0.927 -1.311 -1.088 -0.039 RESID 129 (I): 1.828 ----- -1.424 1.169 0.632 0.003 RESID 130 (Y): -3.002 ----- 0.916 -5.127 -1.932 -0.554 RESID 131 (K): -2.576 ----- -1.187 0.171 -1.078 0.095 RESID 132 (R): -0.979 ----- 0.201 0.007 -1.391 -0.369 RESID 133 (W): 2.712 ----- -0.537 -1.024 0.162 0.243 RESID 134 (I): -0.357 ----- -0.044 -0.809 -0.550 0.449 RESID 135 (I): 1.557 ----- 0.384 0.391 -1.085 0.612 RESID 136 (L): 2.010 ----- 1.833 0.330 -1.092 -0.013 RESID 137 (G): 1.337 ----- -0.519 -0.134 ----- 0.052 RESID 138 (L): 0.350 ----- 0.106 -0.028 -0.425 1.079 RESID 139 (N): 0.323 ----- 0.324 -0.022 0.096 0.263 RESID 140 (K): -0.654 ----- -0.097 0.163 -0.775 -0.041 RESID 141 (I): 0.364 ----- 0.386 -0.641 -0.688 -0.126 RESID 142 (V): -0.048 ----- 1.002 -0.793 -0.449 0.208 RESID 143 (R): -1.117 ----- -0.677 -0.854 -1.215 -0.493 RESID 144 (M): -0.764 ----- 0.336 -0.239 -1.638 0.180 RESID 145 (Y): -0.270 ----- 1.729 0.605 -0.753 0.044 RESID 146 (S): 1.142 ----- ----- 0.340 -2.581 0.018 RESID 147 (P): ----- ----- 0.384 0.325 -1.421 ----- RESID 148 (T): 1.153 ----- -0.068 -0.232 -0.515 -0.019 RESID 149 (S): 0.715 ----- 3.117 -0.835 -1.762 -0.067 RESID 150 (I): 2.849 ----- -0.204 -0.941 -1.698 -0.056 RESID 151 (L): -3.260 ----- 0.881 -1.330 -1.095 -0.729 RESID 152 (D): 4.026 ----- 0.234 0.627 1.163 -0.707 RESID 153 (I): -1.145 ----- -1.379 -1.153 -0.736 -0.114 RESID 154 (R): -1.857 ----- 0.607 -0.298 -0.927 0.231 RESID 155 (Q): 1.756 ----- 0.664 -0.661 -2.854 0.048 RESID 156 (G): 3.346 ----- -1.367 1.224 ----- 0.656 RESID 157 (P): ----- ----- -0.363 0.554 -2.436 ----- RESID 158 (K): -1.780 ----- -0.094 -1.556 -1.844 0.439 RESID 159 (E): 4.006 ----- -0.129 -0.666 0.692 -0.621 RESID 160 (P): ----- ----- 0.601 -0.250 -0.572 ----- RESID 161 (F): 3.169 ----- -0.114 0.230 -1.285 0.218 RESID 162 (R): -1.440 ----- -0.040 0.468 0.110 0.595 RESID 163 (D): -1.479 ----- 0.610 -0.097 -1.349 -0.852 RESID 164 (Y): 2.946 ----- -1.795 -1.879 -0.885 -0.079 RESID 165 (V): 1.479 ----- -0.072 -0.956 -0.560 0.174 RESID 166 (D): -1.715 ----- -0.186 -0.283 0.284 -0.372 RESID 167 (R): -0.302 ----- 0.266 -0.069 -0.494 -0.104 RESID 168 (F): 3.266 ----- 0.044 -0.090 -0.396 0.364 RESID 169 (Y): -2.606 ----- 1.501 0.534 -2.006 -0.166 RESID 170 (K): 1.720 ----- 0.221 0.078 -0.581 -0.186 RESID 171 (T): 0.382 ----- -0.353 -0.443 -0.900 -0.280 RESID 172 (L): 0.520 ----- -0.553 -0.626 -0.375 -0.270 RESID 173 (R): -2.015 ----- -0.201 -0.546 -0.473 -0.137 RESID 174 (A): 2.476 ----- 1.336 0.904 -1.334 0.219 RESID 175 (E): -0.508 ----- ----- 2.082 -1.121 0.469 RESID 176 (Q): ----- ----- 1.589 0.835 -0.627 ----- RESID 177 (A): -2.627 ----- 2.009 1.757 -3.299 -0.165 RESID 178 (S): -1.029 ----- -0.888 -0.830 -1.378 -0.301 RESID 179 (Q): 0.098 ----- ----- -2.824 -0.095 -0.696 RESID 182 (K): ----- ----- -1.810 ----- ----- ----- RESID 183 (N): 0.394 ----- -1.846 -3.192 -0.349 -0.011 RESID 184 (A): 1.304 ----- -0.709 -1.690 -0.289 0.458 RESID 185 (A): 1.362 ----- -0.583 -2.504 -0.912 0.311 RESID 186 (T): 4.690 ----- -1.368 -0.899 -0.575 0.063 RESID 187 (E): 0.262 ----- 0.398 0.677 -1.933 0.358 RESID 188 (T): -0.490 ----- 0.546 -0.010 -1.926 -0.598 RESID 189 (L): -0.010 ----- -0.834 -1.107 0.057 -0.153 RESID 190 (L): -0.529 ----- 2.476 -0.791 -0.571 -0.188 RESID 191 (V): 4.836 ----- -1.168 1.401 -0.247 0.056 RESID 192 (Q): -3.826 ----- -0.063 -0.180 -0.634 -0.788 RESID 193 (N): 0.777 ----- 0.916 -0.515 -1.603 -0.619 RESID 194 (A): 2.328 ----- -1.074 -0.634 -1.716 -0.253 RESID 195 (N): -0.064 ----- -2.387 -1.261 -2.855 0.713 RESID 196 (P): ----- ----- 0.766 0.296 -0.604 ----- RESID 197 (D): -1.394 ----- 1.049 0.528 -0.245 -1.604 RESID 198 (C): -2.397 ----- 0.421 1.309 -1.204 0.591 RESID 199 (K): 1.045 ----- -0.342 0.956 -0.976 0.848 RESID 200 (T): 0.693 ----- -0.142 0.467 -0.091 -0.189 RESID 201 (I): 1.000 ----- 0.114 -0.007 -0.586 -0.341 RESID 202 (L): -1.288 ----- 1.689 -0.626 -0.454 -0.084 RESID 203 (K): 0.902 ----- 1.230 0.371 -1.863 -0.052 RESID 204 (A): -0.523 ----- 1.211 1.159 -1.826 -0.347 RESID 205 (L): -1.641 ----- 0.846 1.667 -1.221 0.073 RESID 206 (G): -2.462 ----- -3.198 -0.418 ----- -1.042 RESID 207 (P): ----- ----- 0.490 -0.900 -1.157 ----- RESID 208 (G): 3.119 ----- 0.556 0.713 ----- 0.570 RESID 209 (A): -0.185 ----- 0.355 -0.513 -0.566 -0.662 RESID 210 (T): -1.163 ----- -0.174 -1.621 0.772 0.499 RESID 211 (L): -1.353 ----- -0.003 -1.014 -1.118 0.092 RESID 212 (E): -1.430 ----- 0.766 -0.094 -1.111 -0.182 RESID 213 (E): 0.744 ----- 1.357 0.128 -0.412 0.125 RESID 214 (M): 1.077 ----- -1.050 -0.037 -0.375 0.039 RESID 215 (M): -2.309 ----- 1.498 0.509 -0.296 0.280 RESID 216 (T): 1.460 ----- -0.434 -0.104 -0.633 0.242 RESID 217 (A): -1.142 ----- 1.227 0.007 -0.551 -0.178 RESID 218 (C): -4.807 ----- 1.519 1.861 -0.833 -0.319 RESID 219 (Q): 0.865 ----- 0.239 0.886 -0.576 0.068 RESID 220 (G): -3.223 ----- 0.590 -0.535 ----- -0.172 DATA CS_STAT_INFO N RMS: 2.437 ppm Count: 196 Average Difference: -0.028 +/- 2.444 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 206 Average Difference: -0.061 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 214 Average Difference: 0.283 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 196 Average Difference: 0.934 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 196 Average Difference: 0.014 +/- 0.449 ppm ############################################################################ For conformer 78: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.755 5.036 RESID 2 (I): C 175.063 175.063 174.490 0.573 RESID 2 (I): CA 60.065 60.065 59.871 0.194 RESID 2 (I): CB 36.867 36.867 41.159 -4.292 RESID 2 (I): H 8.831 8.831 8.072 0.759 RESID 3 (V): N 123.354 123.354 124.409 -1.055 RESID 3 (V): C 173.617 173.617 173.566 0.051 RESID 3 (V): CA 58.823 58.823 60.109 -1.286 RESID 3 (V): CB 34.329 34.329 37.083 -2.754 RESID 3 (V): H 8.860 8.860 9.011 -0.151 RESID 4 (Q): N 122.481 122.481 123.721 -1.240 RESID 4 (Q): C 176.888 176.888 175.610 1.278 RESID 4 (Q): CA 54.550 54.550 54.666 -0.117 RESID 4 (Q): CB 29.830 29.830 30.599 -0.769 RESID 4 (Q): H 8.296 8.296 8.532 -0.236 RESID 5 (N): N 124.947 124.947 123.032 1.915 RESID 5 (N): C 177.119 177.119 177.346 -0.227 RESID 5 (N): CA 50.735 50.735 53.626 -2.890 RESID 5 (N): CB 38.044 38.044 39.533 -1.489 RESID 5 (N): H 8.826 8.826 8.771 0.055 RESID 6 (L): N 119.183 119.183 123.792 -4.609 RESID 6 (L): C 178.117 178.117 177.223 0.894 RESID 6 (L): CA 56.988 56.988 57.164 -0.176 RESID 6 (L): CB 40.486 40.486 42.207 -1.721 RESID 6 (L): H 8.105 8.105 8.694 -0.589 RESID 7 (Q): N 116.388 116.388 117.617 -1.229 RESID 7 (Q): C 176.227 176.227 175.944 0.283 RESID 7 (Q): CA 55.791 55.791 55.737 0.054 RESID 7 (Q): CB 27.704 27.704 28.807 -1.103 RESID 7 (Q): H 7.501 7.501 8.572 -1.071 RESID 8 (G): N 108.183 108.183 105.954 2.229 RESID 8 (G): C 174.173 174.173 173.753 0.420 RESID 8 (G): CA 45.064 45.064 45.140 -0.076 RESID 8 (G): H 8.026 8.026 7.722 0.304 RESID 9 (Q): N 120.487 120.487 119.318 1.169 RESID 9 (Q): C 175.131 175.131 175.774 -0.643 RESID 9 (Q): CA 53.886 53.886 55.312 -1.425 RESID 9 (Q): CB 28.735 28.735 29.316 -0.581 RESID 9 (Q): H 7.851 7.851 7.998 -0.147 RESID 10 (M): N 121.210 121.210 122.559 -1.349 RESID 10 (M): C 175.932 175.932 176.690 -0.758 RESID 10 (M): CA 53.785 53.785 53.794 -0.009 RESID 10 (M): CB 30.347 30.347 30.934 -0.587 RESID 10 (M): H 8.400 8.400 8.605 -0.205 RESID 11 (V): N 120.416 120.416 120.390 0.026 RESID 11 (V): C 174.205 174.205 174.247 -0.042 RESID 11 (V): CA 59.235 59.235 59.105 0.130 RESID 11 (V): CB 34.596 34.596 35.169 -0.573 RESID 11 (V): H 9.040 9.040 8.925 0.115 RESID 12 (H): N 121.909 121.909 119.432 2.477 RESID 12 (H): CA 56.870 56.870 54.072 2.798 RESID 12 (H): CB 31.668 31.668 30.384 1.284 RESID 12 (H): H 8.642 8.642 7.801 0.841 RESID 13 (Q): N 126.082 126.082 123.917 2.165 RESID 13 (Q): C 173.720 173.720 174.660 -0.940 RESID 13 (Q): CA 53.626 53.626 54.031 -0.405 RESID 13 (Q): CB 31.475 31.475 30.068 1.407 RESID 13 (Q): H 7.896 7.896 8.200 -0.304 RESID 14 (A): N 125.781 125.781 127.324 -1.543 RESID 14 (A): C 178.131 178.131 177.955 0.176 RESID 14 (A): CA 51.739 51.739 52.283 -0.544 RESID 14 (A): CB 18.009 18.009 19.570 -1.561 RESID 14 (A): H 8.247 8.247 8.347 -0.100 RESID 15 (I): N 121.877 121.877 121.575 0.302 RESID 15 (I): C 174.650 174.650 176.742 -2.092 RESID 15 (I): CA 61.603 61.603 61.592 0.011 RESID 15 (I): CB 37.613 37.613 37.944 -0.332 RESID 15 (I): H 8.202 8.202 8.415 -0.213 RESID 16 (S): N 123.697 123.697 121.842 1.855 RESID 16 (S): C 174.298 174.298 174.536 -0.238 RESID 16 (S): CA 55.836 55.836 56.652 -0.816 RESID 16 (S): CB 63.057 63.057 64.246 -1.189 RESID 16 (S): H 8.384 8.384 8.426 -0.042 RESID 17 (P): C 178.827 178.827 178.097 0.730 RESID 17 (P): CA 64.869 64.869 65.200 -0.330 RESID 17 (P): CB 31.142 31.142 31.768 -0.626 RESID 18 (R): N 116.504 116.504 117.307 -0.803 RESID 18 (R): C 179.351 179.351 177.950 1.401 RESID 18 (R): CA 58.833 58.833 59.848 -1.015 RESID 18 (R): CB 28.926 28.926 30.098 -1.172 RESID 18 (R): H 7.897 7.897 7.684 0.213 RESID 19 (T): N 119.908 119.908 117.770 2.138 RESID 19 (T): C 175.817 175.817 176.747 -0.930 RESID 19 (T): CA 65.762 65.762 66.693 -0.931 RESID 19 (T): CB 67.762 67.762 68.403 -0.641 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 121.662 -0.316 RESID 20 (L): C 178.591 178.591 178.844 -0.253 RESID 20 (L): CA 57.830 57.830 58.240 -0.410 RESID 20 (L): CB 40.426 40.426 41.486 -1.060 RESID 20 (L): H 7.956 7.956 8.556 -0.600 RESID 21 (N): N 116.331 116.331 117.339 -1.008 RESID 21 (N): C 177.526 177.526 177.382 0.144 RESID 21 (N): CA 55.679 55.679 56.160 -0.481 RESID 21 (N): CB 37.657 37.657 38.350 -0.693 RESID 21 (N): H 8.517 8.517 8.302 0.215 RESID 22 (A): N 122.526 122.526 123.333 -0.807 RESID 22 (A): CA 54.428 54.428 55.162 -0.734 RESID 22 (A): CB 17.409 17.409 18.123 -0.714 RESID 22 (A): H 7.702 7.702 7.964 -0.262 RESID 23 (W): C 175.906 175.906 178.104 -2.198 RESID 23 (W): CA 58.122 58.122 60.183 -2.061 RESID 23 (W): CB 29.341 29.341 29.857 -0.516 RESID 24 (V): N 118.480 118.480 119.585 -1.105 RESID 24 (V): C 178.306 178.306 177.515 0.791 RESID 24 (V): CA 66.097 66.097 65.719 0.378 RESID 24 (V): CB 30.675 30.675 31.514 -0.839 RESID 24 (V): H 8.221 8.221 8.187 0.034 RESID 25 (K): N 118.035 118.035 120.970 -2.935 RESID 25 (K): C 178.704 178.704 178.571 0.133 RESID 25 (K): CA 58.386 58.386 59.761 -1.375 RESID 25 (K): CB 30.792 30.792 32.312 -1.520 RESID 25 (K): H 7.698 7.698 7.512 0.186 RESID 26 (V): C 177.469 177.469 177.621 -0.152 RESID 26 (V): CA 65.601 65.601 66.819 -1.218 RESID 27 (V): N 120.533 120.533 118.752 1.781 RESID 27 (V): C 179.017 179.017 177.785 1.232 RESID 27 (V): CA 65.302 65.302 66.019 -0.717 RESID 27 (V): CB 29.846 29.846 30.659 -0.813 RESID 27 (V): H 7.246 7.246 7.379 -0.133 RESID 28 (E): N 119.999 119.999 118.969 1.030 RESID 28 (E): C 178.548 178.548 179.252 -0.704 RESID 28 (E): CA 58.829 58.829 59.488 -0.659 RESID 28 (E): CB 28.996 28.996 29.491 -0.495 RESID 28 (E): H 8.163 8.163 7.512 0.651 RESID 29 (E): N 116.358 116.358 119.107 -2.749 RESID 29 (E): C 178.425 178.425 178.917 -0.492 RESID 29 (E): CA 58.042 58.042 57.877 0.165 RESID 29 (E): CB 29.953 29.953 30.266 -0.313 RESID 29 (E): H 8.002 8.002 8.044 -0.042 RESID 30 (K): N 115.943 115.943 120.319 -4.376 RESID 30 (K): C 176.723 176.723 175.721 1.002 RESID 30 (K): CA 54.979 54.979 54.004 0.975 RESID 30 (K): CB 31.428 31.428 29.990 1.438 RESID 30 (K): H 8.310 8.310 8.358 -0.048 RESID 31 (A): N 123.665 123.665 123.424 0.241 RESID 31 (A): C 174.015 174.015 176.794 -2.779 RESID 31 (A): CA 52.642 52.642 54.530 -1.888 RESID 31 (A): CB 16.588 16.588 18.551 -1.963 RESID 31 (A): H 7.781 7.781 7.330 0.451 RESID 32 (F): N 113.862 113.862 117.362 -3.500 RESID 32 (F): C 174.661 174.661 174.594 0.067 RESID 32 (F): CA 57.609 57.609 56.074 1.535 RESID 32 (F): CB 36.578 36.578 38.205 -1.627 RESID 32 (F): H 7.179 7.179 8.252 -1.073 RESID 33 (S): N 114.864 114.864 119.028 -4.164 RESID 33 (S): C 173.330 173.330 174.237 -0.907 RESID 33 (S): CA 56.575 56.575 58.117 -1.542 RESID 33 (S): CB 62.710 62.710 63.248 -0.538 RESID 33 (S): H 7.105 7.105 7.663 -0.558 RESID 34 (P): C 178.587 178.587 178.512 0.075 RESID 34 (P): CA 65.758 65.758 65.335 0.423 RESID 34 (P): CB 30.853 30.853 31.831 -0.978 RESID 35 (E): N 116.240 116.240 117.534 -1.294 RESID 35 (E): C 177.344 177.344 178.728 -1.384 RESID 35 (E): CA 58.325 58.325 58.984 -0.659 RESID 35 (E): CB 28.896 28.896 29.106 -0.210 RESID 35 (E): H 8.506 8.506 8.861 -0.355 RESID 36 (V): N 117.206 117.206 119.818 -2.612 RESID 36 (V): C 176.812 176.812 177.631 -0.819 RESID 36 (V): CA 64.643 64.643 66.211 -1.568 RESID 36 (V): CB 30.708 30.708 31.775 -1.067 RESID 36 (V): H 8.179 8.179 7.974 0.205 RESID 37 (I): N 119.576 119.576 120.456 -0.880 RESID 37 (I): C 175.364 175.364 174.968 0.396 RESID 37 (I): CA 67.294 67.294 67.131 0.163 RESID 37 (I): CB 34.031 34.031 35.555 -1.524 RESID 37 (I): H 7.438 7.438 7.546 -0.108 RESID 38 (P): C 180.208 180.208 179.078 1.130 RESID 38 (P): CA 64.991 64.991 65.975 -0.984 RESID 38 (P): CB 29.647 29.647 31.599 -1.952 RESID 39 (M): N 116.413 116.413 116.594 -0.181 RESID 39 (M): C 177.328 177.328 178.335 -1.007 RESID 39 (M): CA 57.774 57.774 57.654 0.120 RESID 39 (M): CB 31.107 31.107 31.744 -0.637 RESID 39 (M): H 7.024 7.024 7.539 -0.515 RESID 40 (F): N 120.989 120.989 121.165 -0.176 RESID 40 (F): C 178.739 178.739 177.223 1.516 RESID 40 (F): CA 61.458 61.458 61.999 -0.541 RESID 40 (F): CB 37.571 37.571 38.929 -1.359 RESID 40 (F): H 8.736 8.736 8.995 -0.259 RESID 41 (S): N 114.834 114.834 116.196 -1.362 RESID 41 (S): C 175.784 175.784 176.563 -0.779 RESID 41 (S): CA 61.979 61.979 61.413 0.566 RESID 41 (S): H 8.329 8.329 8.138 0.191 RESID 42 (A): N 122.458 122.458 125.286 -2.828 RESID 42 (A): C 180.324 180.324 180.272 0.052 RESID 42 (A): CA 54.372 54.372 54.669 -0.297 RESID 42 (A): CB 17.418 17.418 18.570 -1.152 RESID 42 (A): H 7.710 7.710 7.579 0.131 RESID 44 (S): N 109.668 109.668 110.681 -1.013 RESID 44 (S): C 174.789 174.789 174.155 0.634 RESID 44 (S): CA 57.032 57.032 57.243 -0.211 RESID 44 (S): CB 62.801 62.801 62.540 0.261 RESID 44 (S): H 7.079 7.079 7.584 -0.505 RESID 45 (E): N 125.622 125.622 122.956 2.666 RESID 45 (E): C 178.227 178.227 177.386 0.841 RESID 45 (E): CA 57.752 57.752 57.352 0.400 RESID 45 (E): CB 28.288 28.288 29.081 -0.793 RESID 45 (E): H 7.015 7.015 7.250 -0.235 RESID 46 (G): N 115.828 115.828 110.859 4.969 RESID 46 (G): C 174.318 174.318 173.925 0.393 RESID 46 (G): CA 45.438 45.438 45.207 0.231 RESID 46 (G): H 9.212 9.212 8.609 0.603 RESID 47 (A): N 120.284 120.284 124.561 -4.277 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 51.981 0.718 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.448 -0.032 RESID 48 (T): N 109.449 109.449 115.530 -6.081 RESID 48 (T): C 174.625 174.625 174.607 0.018 RESID 48 (T): CA 59.499 59.499 59.441 0.058 RESID 48 (T): CB 68.913 68.913 68.734 0.179 RESID 48 (T): H 8.718 8.718 7.968 0.750 RESID 49 (P): C 176.943 176.943 178.597 -1.654 RESID 49 (P): CA 66.751 66.751 66.231 0.520 RESID 49 (P): CB 29.736 29.736 31.628 -1.893 RESID 50 (Q): N 116.424 116.424 117.250 -0.826 RESID 50 (Q): C 178.919 178.919 177.797 1.122 RESID 50 (Q): CA 59.693 59.693 59.157 0.536 RESID 50 (Q): CB 28.084 28.084 28.308 -0.224 RESID 50 (Q): H 8.342 8.342 7.930 0.412 RESID 51 (D): N 120.826 120.826 120.330 0.496 RESID 51 (D): C 178.224 178.224 179.001 -0.777 RESID 51 (D): CA 57.228 57.228 57.204 0.024 RESID 51 (D): CB 40.617 40.617 40.496 0.121 RESID 51 (D): H 7.919 7.919 7.603 0.316 RESID 52 (L): N 120.317 120.317 119.794 0.523 RESID 52 (L): C 178.982 178.982 178.977 0.005 RESID 52 (L): CA 57.690 57.690 58.137 -0.447 RESID 52 (L): CB 39.442 39.442 41.742 -2.300 RESID 52 (L): H 8.039 8.039 8.313 -0.274 RESID 53 (N): N 118.163 118.163 117.210 0.953 RESID 53 (N): C 178.149 178.149 177.518 0.631 RESID 53 (N): CA 56.040 56.040 56.044 -0.004 RESID 53 (N): CB 36.716 36.716 38.288 -1.572 RESID 53 (N): H 8.595 8.595 8.385 0.210 RESID 54 (T): N 120.183 120.183 118.156 2.027 RESID 54 (T): C 177.093 177.093 176.782 0.311 RESID 54 (T): CA 66.747 66.747 66.790 -0.043 RESID 54 (T): CB 67.605 67.605 68.560 -0.955 RESID 54 (T): H 8.362 8.362 8.002 0.360 RESID 55 (M): N 120.374 120.374 120.432 -0.058 RESID 55 (M): C 179.477 179.477 178.708 0.769 RESID 55 (M): CA 59.922 59.922 58.392 1.530 RESID 55 (M): CB 32.091 32.091 32.042 0.049 RESID 55 (M): H 7.905 7.905 7.952 -0.047 RESID 56 (L): N 121.034 121.034 120.509 0.525 RESID 56 (L): C 178.977 178.977 179.466 -0.489 RESID 56 (L): CA 57.690 57.690 58.322 -0.632 RESID 56 (L): CB 40.223 40.223 41.516 -1.293 RESID 56 (L): H 8.525 8.525 8.005 0.520 RESID 57 (N): N 116.447 116.447 118.570 -2.123 RESID 57 (N): C 177.102 177.102 178.166 -1.064 RESID 57 (N): CA 54.773 54.773 56.009 -1.236 RESID 57 (N): CB 37.490 37.490 37.965 -0.474 RESID 57 (N): H 8.375 8.375 8.677 -0.302 RESID 58 (T): N 111.724 111.724 115.523 -3.799 RESID 58 (T): C 174.958 174.958 175.708 -0.750 RESID 58 (T): CA 63.653 63.653 65.554 -1.901 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.746 -0.263 RESID 59 (V): N 120.153 120.153 114.524 5.629 RESID 59 (V): C 175.994 175.994 176.756 -0.762 RESID 59 (V): CA 62.564 62.564 60.282 2.282 RESID 59 (V): CB 30.523 30.523 31.632 -1.109 RESID 59 (V): H 7.307 7.307 7.437 -0.130 RESID 60 (G): N 113.309 113.309 110.589 2.720 RESID 60 (G): C 174.472 174.472 175.275 -0.803 RESID 60 (G): CA 44.892 44.892 47.188 -2.296 RESID 60 (G): H 8.197 8.197 7.474 0.723 RESID 61 (G): N 108.981 108.981 108.339 0.642 RESID 61 (G): C 173.931 173.931 175.342 -1.411 RESID 61 (G): CA 44.938 44.938 45.768 -0.830 RESID 61 (G): H 8.205 8.205 8.259 -0.054 RESID 62 (H): N 119.423 119.423 122.924 -3.501 RESID 62 (H): CA 55.375 55.375 54.927 0.448 RESID 62 (H): CB 28.338 28.338 28.401 -0.063 RESID 62 (H): H 8.249 8.249 7.583 0.666 RESID 63 (Q): N 120.112 120.112 125.198 -5.086 RESID 63 (Q): C 178.619 178.619 176.898 1.721 RESID 63 (Q): CA 60.016 60.016 59.137 0.879 RESID 63 (Q): CB 27.470 27.470 28.214 -0.744 RESID 63 (Q): H 8.312 8.312 8.249 0.063 RESID 64 (A): N 122.070 122.070 123.315 -1.245 RESID 64 (A): C 180.645 180.645 178.587 2.058 RESID 64 (A): CA 54.363 54.363 55.012 -0.649 RESID 64 (A): CB 16.830 16.830 17.708 -0.878 RESID 64 (A): H 8.646 8.646 8.515 0.131 RESID 65 (A): N 122.101 122.101 120.855 1.246 RESID 65 (A): C 179.165 179.165 179.138 0.027 RESID 65 (A): CA 54.323 54.323 54.692 -0.369 RESID 65 (A): CB 17.403 17.403 18.231 -0.828 RESID 65 (A): H 7.938 7.938 7.812 0.126 RESID 66 (M): N 115.922 115.922 118.452 -2.530 RESID 66 (M): C 179.437 179.437 178.390 1.047 RESID 66 (M): CA 56.210 56.210 58.249 -2.039 RESID 66 (M): CB 29.680 29.680 31.988 -2.308 RESID 66 (M): H 8.328 8.328 8.483 -0.155 RESID 67 (Q): N 120.598 120.598 118.438 2.160 RESID 67 (Q): C 178.374 178.374 178.664 -0.290 RESID 67 (Q): CA 58.420 58.420 58.851 -0.431 RESID 67 (Q): CB 26.882 26.882 28.342 -1.460 RESID 67 (Q): H 8.174 8.174 8.220 -0.046 RESID 68 (M): N 119.693 119.693 118.960 0.733 RESID 68 (M): C 179.669 179.669 179.028 0.641 RESID 68 (M): CA 58.406 58.406 59.471 -1.065 RESID 68 (M): CB 31.717 31.717 32.606 -0.889 RESID 68 (M): H 7.557 7.557 7.726 -0.169 RESID 69 (L): N 123.248 123.248 119.852 3.396 RESID 69 (L): C 178.454 178.454 178.808 -0.354 RESID 69 (L): CA 58.521 58.521 57.978 0.543 RESID 69 (L): CB 40.712 40.712 41.251 -0.539 RESID 69 (L): H 8.287 8.287 8.405 -0.118 RESID 70 (K): N 119.528 119.528 120.326 -0.798 RESID 70 (K): C 178.891 178.891 178.617 0.274 RESID 70 (K): CA 59.369 59.369 60.102 -0.734 RESID 70 (K): CB 30.800 30.800 32.306 -1.506 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 118.138 0.921 RESID 71 (E): C 179.464 179.464 179.264 0.200 RESID 71 (E): CA 59.103 59.103 59.396 -0.293 RESID 71 (E): CB 28.395 28.395 29.588 -1.193 RESID 71 (E): H 8.163 8.163 7.972 0.191 RESID 72 (T): N 117.976 117.976 117.389 0.587 RESID 72 (T): C 175.916 175.916 176.320 -0.404 RESID 72 (T): CA 66.907 66.907 67.327 -0.420 RESID 72 (T): CB 68.163 68.163 68.805 -0.642 RESID 72 (T): H 7.794 7.794 7.710 0.084 RESID 73 (I): N 122.293 122.293 122.194 0.099 RESID 73 (I): C 176.844 176.844 177.706 -0.862 RESID 73 (I): CA 65.347 65.347 65.722 -0.375 RESID 73 (I): CB 37.020 37.020 37.870 -0.850 RESID 73 (I): H 8.260 8.260 8.590 -0.330 RESID 74 (N): N 116.956 116.956 117.741 -0.785 RESID 74 (N): C 178.642 178.642 177.721 0.921 RESID 74 (N): CA 55.588 55.588 56.113 -0.525 RESID 74 (N): CB 37.023 37.023 37.795 -0.772 RESID 74 (N): H 8.165 8.165 8.611 -0.446 RESID 75 (E): N 122.128 122.128 120.829 1.299 RESID 75 (E): C 179.549 179.549 178.781 0.768 RESID 75 (E): CA 58.896 58.896 59.178 -0.282 RESID 75 (E): CB 28.408 28.408 29.409 -1.001 RESID 75 (E): H 7.915 7.915 7.917 -0.002 RESID 76 (E): N 120.857 120.857 119.241 1.616 RESID 76 (E): C 179.419 179.419 178.605 0.814 RESID 76 (E): CA 57.647 57.647 58.308 -0.661 RESID 76 (E): CB 26.078 26.078 28.345 -2.267 RESID 76 (E): H 8.090 8.090 8.140 -0.050 RESID 77 (A): N 124.318 124.318 121.485 2.833 RESID 77 (A): C 178.886 178.886 179.180 -0.294 RESID 77 (A): CA 54.437 54.437 54.976 -0.539 RESID 77 (A): CB 16.640 16.640 18.094 -1.454 RESID 77 (A): H 8.246 8.246 7.978 0.268 RESID 78 (A): N 119.667 119.667 120.738 -1.071 RESID 78 (A): C 181.374 181.374 179.305 2.069 RESID 78 (A): CA 54.261 54.261 54.769 -0.508 RESID 78 (A): CB 16.777 16.777 18.270 -1.493 RESID 78 (A): H 7.439 7.439 7.680 -0.241 RESID 79 (E): N 121.472 121.472 119.730 1.742 RESID 79 (E): C 178.435 178.435 178.283 0.152 RESID 79 (E): CA 58.099 58.099 58.834 -0.735 RESID 79 (E): CB 28.086 28.086 29.783 -1.697 RESID 79 (E): H 7.696 7.696 7.601 0.095 RESID 80 (W): N 121.572 121.572 122.289 -0.717 RESID 80 (W): C 179.617 179.617 177.968 1.649 RESID 80 (W): CA 61.361 61.361 60.954 0.407 RESID 80 (W): CB 28.839 28.839 29.665 -0.826 RESID 80 (W): H 8.413 8.413 8.756 -0.343 RESID 81 (D): N 120.002 120.002 118.524 1.478 RESID 81 (D): C 178.558 178.558 178.528 0.030 RESID 81 (D): CA 57.136 57.136 57.275 -0.139 RESID 81 (D): CB 38.951 38.951 39.916 -0.965 RESID 81 (D): H 8.161 8.161 8.141 0.020 RESID 82 (R): N 121.010 121.010 119.402 1.608 RESID 82 (R): C 178.218 178.218 178.333 -0.115 RESID 82 (R): CA 58.773 58.773 58.672 0.101 RESID 82 (R): CB 29.605 29.605 30.271 -0.666 RESID 82 (R): H 7.766 7.766 7.326 0.440 RESID 83 (L): N 117.107 117.107 118.284 -1.177 RESID 83 (L): C 176.303 176.303 177.132 -0.829 RESID 83 (L): CA 54.728 54.728 56.602 -1.874 RESID 83 (L): CB 41.570 41.570 42.473 -0.903 RESID 83 (L): H 7.525 7.525 7.733 -0.208 RESID 84 (H): N 117.358 117.358 115.407 1.951 RESID 84 (H): CA 52.667 52.667 52.497 0.170 RESID 84 (H): CB 26.492 26.492 29.799 -3.307 RESID 84 (H): H 7.603 7.603 7.843 -0.240 RESID 85 (P): C 177.121 177.121 176.858 0.263 RESID 85 (P): CA 62.693 62.693 62.703 -0.010 RESID 85 (P): CB 30.970 30.970 32.351 -1.381 RESID 86 (V): N 121.059 121.059 121.981 -0.922 RESID 86 (V): C 176.303 176.303 176.348 -0.045 RESID 86 (V): CA 61.702 61.702 63.557 -1.855 RESID 86 (V): CB 31.957 31.957 32.326 -0.369 RESID 86 (V): H 8.126 8.126 8.300 -0.174 RESID 87 (H): N 125.415 125.415 124.295 1.120 RESID 87 (H): CA 55.425 55.425 55.436 -0.011 RESID 87 (H): CB 29.192 29.192 31.517 -2.325 RESID 87 (H): H 8.746 8.746 8.692 0.054 RESID 88 (A): N 127.648 127.648 128.867 -1.219 RESID 88 (A): C 177.480 177.480 178.307 -0.827 RESID 88 (A): CA 51.855 51.855 52.379 -0.524 RESID 88 (A): CB 18.400 18.400 18.591 -0.191 RESID 88 (A): H 8.377 8.377 8.548 -0.171 RESID 89 (G): N 109.302 109.302 108.490 0.812 RESID 89 (G): C 171.236 171.236 172.812 -1.576 RESID 89 (G): CA 43.948 43.948 44.129 -0.181 RESID 89 (G): H 7.929 7.929 7.186 0.743 RESID 90 (P): C 176.953 176.953 176.132 0.821 RESID 90 (P): CA 62.511 62.511 62.634 -0.123 RESID 90 (P): CB 31.228 31.228 32.507 -1.279 RESID 91 (I): N 122.181 122.181 121.449 0.732 RESID 91 (I): C 175.776 175.776 176.296 -0.520 RESID 91 (I): CA 59.711 59.711 58.918 0.793 RESID 91 (I): CB 37.679 37.679 37.651 0.028 RESID 91 (I): H 8.239 8.239 8.142 0.097 RESID 92 (A): N 130.746 130.746 130.574 0.172 RESID 92 (A): C 175.049 175.049 176.842 -1.793 RESID 92 (A): CA 50.054 50.054 51.120 -1.066 RESID 92 (A): CB 17.059 17.059 18.568 -1.509 RESID 92 (A): H 8.260 8.260 8.897 -0.637 RESID 93 (P): C 178.165 178.165 177.241 0.924 RESID 93 (P): CA 63.580 63.580 64.601 -1.021 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.277 7.998 RESID 94 (G): C 174.269 174.269 173.724 0.545 RESID 94 (G): CA 44.895 44.895 44.888 0.007 RESID 94 (G): H 8.610 8.610 8.227 0.383 RESID 95 (Q): N 120.052 120.052 118.697 1.355 RESID 95 (Q): C 175.195 175.195 174.769 0.426 RESID 95 (Q): CA 54.175 54.175 54.536 -0.361 RESID 95 (Q): CB 28.925 28.925 31.570 -2.645 RESID 95 (Q): H 7.785 7.785 7.877 -0.092 RESID 96 (M): N 121.572 121.572 120.486 1.086 RESID 96 (M): C 176.072 176.072 175.226 0.846 RESID 96 (M): CA 54.297 54.297 54.618 -0.321 RESID 96 (M): CB 33.491 33.491 34.689 -1.198 RESID 96 (M): H 8.414 8.414 8.370 0.044 RESID 97 (R): N 123.907 123.907 126.833 -2.926 RESID 97 (R): C 174.875 174.875 175.738 -0.863 RESID 97 (R): CA 54.851 54.851 56.447 -1.596 RESID 97 (R): CB 29.102 29.102 31.000 -1.898 RESID 97 (R): H 8.664 8.664 8.607 0.057 RESID 98 (E): N 123.482 123.482 125.510 -2.028 RESID 98 (E): C 174.698 174.698 175.253 -0.555 RESID 98 (E): CA 53.830 53.830 55.187 -1.357 RESID 98 (E): CB 28.870 28.870 29.799 -0.929 RESID 98 (E): H 8.642 8.642 8.708 -0.066 RESID 99 (P): C 177.311 177.311 176.549 0.762 RESID 99 (P): CA 62.255 62.255 62.183 0.072 RESID 100 (R): N 122.208 122.208 120.853 1.355 RESID 100 (R): C 178.541 178.541 178.499 0.042 RESID 100 (R): CA 52.801 52.801 55.585 -2.784 RESID 100 (R): CB 29.642 29.642 32.176 -2.534 RESID 100 (R): H 9.697 9.697 8.554 1.143 RESID 101 (G): N 117.170 117.170 108.482 8.688 RESID 101 (G): C 176.082 176.082 176.053 0.029 RESID 101 (G): CA 48.020 48.020 47.572 0.448 RESID 101 (G): H 11.573 11.573 9.228 2.345 RESID 102 (S): N 115.094 115.094 115.923 -0.829 RESID 102 (S): C 176.937 176.937 176.224 0.713 RESID 102 (S): CA 60.434 60.434 61.916 -1.482 RESID 102 (S): CB 61.273 61.273 62.682 -1.409 RESID 102 (S): H 9.196 9.196 8.631 0.565 RESID 103 (D): N 123.328 123.328 123.192 0.136 RESID 103 (D): C 179.792 179.792 177.853 1.939 RESID 103 (D): CA 56.436 56.436 57.122 -0.686 RESID 103 (D): CB 40.620 40.620 40.429 0.191 RESID 103 (D): H 7.310 7.310 7.451 -0.141 RESID 104 (I): N 126.102 126.102 119.030 7.072 RESID 104 (I): C 172.720 172.720 176.530 -3.810 RESID 104 (I): CA 65.307 65.307 64.018 1.289 RESID 104 (I): CB 35.733 35.733 37.450 -1.718 RESID 104 (I): H 7.372 7.372 7.457 -0.085 RESID 105 (A): N 112.554 112.554 118.268 -5.714 RESID 105 (A): C 177.247 177.247 177.575 -0.328 RESID 105 (A): CA 50.100 50.100 51.657 -1.557 RESID 105 (A): CB 17.583 17.583 19.141 -1.558 RESID 105 (A): H 6.904 6.904 7.561 -0.657 RESID 106 (G): N 102.538 102.538 106.853 -4.315 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.261 -0.363 RESID 107 (T): N 113.544 113.544 115.393 -1.849 RESID 107 (T): C 177.016 177.016 175.585 1.431 RESID 107 (T): CA 63.516 63.516 64.880 -1.364 RESID 107 (T): CB 68.163 68.163 69.043 -0.880 RESID 107 (T): H 8.163 8.163 8.002 0.161 RESID 108 (T): N 106.573 106.573 115.557 -8.984 RESID 108 (T): C 173.268 173.268 173.080 0.188 RESID 108 (T): CA 60.605 60.605 62.421 -1.816 RESID 108 (T): CB 68.841 68.841 69.591 -0.750 RESID 108 (T): H 7.075 7.075 7.550 -0.475 RESID 109 (S): N 112.536 112.536 115.627 -3.091 RESID 109 (S): C 174.094 174.094 173.118 0.976 RESID 109 (S): CA 53.701 53.701 56.576 -2.875 RESID 109 (S): CB 65.895 65.895 65.104 0.791 RESID 109 (S): H 7.060 7.060 7.780 -0.720 RESID 110 (T): N 113.004 113.004 113.821 -0.817 RESID 110 (T): C 175.876 175.876 175.587 0.289 RESID 110 (T): CA 59.162 59.162 60.137 -0.975 RESID 110 (T): CB 70.769 70.769 71.066 -0.297 RESID 110 (T): H 8.787 8.787 8.155 0.632 RESID 111 (L): N 122.967 122.967 123.961 -0.994 RESID 111 (L): C 178.174 178.174 178.771 -0.597 RESID 111 (L): CA 56.860 56.860 58.276 -1.416 RESID 111 (L): CB 39.984 39.984 41.332 -1.348 RESID 111 (L): H 8.741 8.741 8.803 -0.062 RESID 112 (Q): N 116.024 116.024 116.562 -0.538 RESID 112 (Q): C 179.694 179.694 178.720 0.974 RESID 112 (Q): CA 59.104 59.104 59.009 0.095 RESID 112 (Q): CB 26.831 26.831 27.611 -0.780 RESID 112 (Q): H 8.081 8.081 8.626 -0.545 RESID 113 (E): N 121.141 121.141 119.645 1.496 RESID 113 (E): C 177.759 177.759 179.089 -1.330 RESID 113 (E): CA 58.358 58.358 58.891 -0.533 RESID 113 (E): CB 28.283 28.283 28.959 -0.676 RESID 113 (E): H 7.593 7.593 7.628 -0.035 RESID 114 (Q): N 118.198 118.198 119.599 -1.401 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.400 0.183 RESID 114 (Q): CB 26.944 26.944 28.902 -1.958 RESID 114 (Q): H 7.933 7.933 8.210 -0.277 RESID 115 (I): N 118.448 118.448 120.128 -1.680 RESID 115 (I): C 179.560 179.560 178.181 1.379 RESID 115 (I): CA 65.155 65.155 64.881 0.274 RESID 115 (I): CB 37.279 37.279 37.755 -0.476 RESID 115 (I): H 8.568 8.568 8.625 -0.057 RESID 116 (G): N 111.302 111.302 107.965 3.337 RESID 116 (G): C 176.050 176.050 175.634 0.416 RESID 116 (G): CA 46.771 46.771 46.845 -0.074 RESID 116 (G): H 8.091 8.091 8.097 -0.006 RESID 117 (W): N 121.876 121.876 121.216 0.660 RESID 117 (W): C 178.942 178.942 178.617 0.325 RESID 117 (W): CA 61.621 61.621 58.291 3.330 RESID 117 (W): CB 26.857 26.857 29.701 -2.844 RESID 117 (W): H 8.199 8.199 7.735 0.464 RESID 118 (M): N 116.528 116.528 117.578 -1.050 RESID 118 (M): C 177.384 177.384 177.194 0.190 RESID 118 (M): CA 59.275 59.275 58.785 0.490 RESID 118 (M): CB 33.959 33.959 33.102 0.857 RESID 118 (M): H 8.442 8.442 8.293 0.149 RESID 119 (T): N 105.036 105.036 107.463 -2.427 RESID 119 (T): C 173.698 173.698 174.891 -1.193 RESID 119 (T): CA 60.667 60.667 61.458 -0.791 RESID 119 (T): CB 69.513 69.513 69.530 -0.017 RESID 119 (T): H 7.840 7.840 7.827 0.013 RESID 120 (H): N 123.828 123.828 123.094 0.734 RESID 120 (H): CA 56.865 56.865 57.127 -0.262 RESID 120 (H): CB 28.064 28.064 31.233 -3.169 RESID 120 (H): H 7.160 7.160 7.721 -0.561 RESID 121 (N): N 119.862 119.862 120.768 -0.906 RESID 121 (N): C 172.676 172.676 173.611 -0.935 RESID 121 (N): CA 48.832 48.832 51.432 -2.600 RESID 121 (N): CB 39.097 39.097 39.054 0.043 RESID 121 (N): H 7.310 7.310 7.536 -0.226 RESID 123 (P): C 177.534 177.534 175.999 1.535 RESID 123 (P): CA 63.741 63.741 63.350 0.391 RESID 123 (P): CB 31.775 31.775 32.237 -0.462 RESID 124 (I): N 122.925 122.925 122.062 0.863 RESID 124 (I): C 176.283 176.283 174.760 1.523 RESID 124 (I): CA 58.730 58.730 57.207 1.523 RESID 124 (I): CB 37.233 37.233 38.030 -0.797 RESID 124 (I): H 8.174 8.174 8.611 -0.437 RESID 125 (P): C 176.868 176.868 177.152 -0.284 RESID 125 (P): CA 62.385 62.385 62.131 0.254 RESID 125 (P): CB 27.782 27.782 29.914 -2.132 RESID 126 (V): N 116.272 116.272 118.338 -2.066 RESID 126 (V): C 176.584 176.584 177.105 -0.521 RESID 126 (V): CA 65.369 65.369 65.891 -0.522 RESID 126 (V): CB 29.835 29.835 30.552 -0.717 RESID 126 (V): H 8.968 8.968 8.092 0.876 RESID 127 (G): N 106.453 106.453 108.817 -2.364 RESID 127 (G): C 174.703 174.703 175.517 -0.814 RESID 127 (G): CA 46.759 46.759 47.241 -0.482 RESID 127 (G): H 7.649 7.649 8.431 -0.782 RESID 128 (E): N 121.659 121.659 122.045 -0.386 RESID 128 (E): C 179.564 179.564 178.792 0.772 RESID 128 (E): CA 57.803 57.803 58.975 -1.172 RESID 128 (E): CB 28.427 28.427 29.481 -1.054 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.097 1.422 RESID 129 (I): C 176.160 176.160 177.308 -1.148 RESID 129 (I): CA 64.796 64.796 64.965 -0.169 RESID 129 (I): CB 37.048 37.048 37.585 -0.537 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.442 -2.282 RESID 130 (Y): C 178.253 178.253 177.105 1.148 RESID 130 (Y): CA 55.169 55.169 59.858 -4.689 RESID 130 (Y): CB 35.832 35.832 37.798 -1.966 RESID 130 (Y): H 7.161 7.161 7.636 -0.475 RESID 131 (K): N 116.788 116.788 119.453 -2.665 RESID 131 (K): C 177.725 177.725 178.592 -0.867 RESID 131 (K): CA 59.987 59.987 59.744 0.243 RESID 131 (K): CB 31.065 31.065 32.190 -1.125 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.644 -1.618 RESID 132 (R): C 179.174 179.174 178.759 0.415 RESID 132 (R): CA 59.443 59.443 59.602 -0.159 RESID 132 (R): CB 28.352 28.352 29.996 -1.644 RESID 132 (R): H 7.443 7.443 7.786 -0.343 RESID 133 (W): N 122.221 122.221 118.555 3.666 RESID 133 (W): C 178.412 178.412 178.943 -0.531 RESID 133 (W): CA 57.964 57.964 58.838 -0.874 RESID 133 (W): CB 28.473 28.473 28.607 -0.134 RESID 133 (W): H 7.838 7.838 7.545 0.293 RESID 134 (I): N 119.651 119.651 120.020 -0.369 RESID 134 (I): C 178.206 178.206 178.267 -0.061 RESID 134 (I): CA 64.967 64.967 65.790 -0.823 RESID 134 (I): CB 36.899 36.899 37.456 -0.557 RESID 134 (I): H 8.356 8.356 7.916 0.440 RESID 135 (I): N 121.563 121.563 120.019 1.544 RESID 135 (I): C 178.458 178.458 178.093 0.365 RESID 135 (I): CA 65.746 65.746 65.375 0.371 RESID 135 (I): CB 36.587 36.587 37.696 -1.109 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.922 1.988 RESID 136 (L): C 180.667 180.667 178.850 1.817 RESID 136 (L): CA 58.362 58.362 58.050 0.312 RESID 136 (L): CB 40.278 40.278 41.383 -1.105 RESID 136 (L): H 8.195 8.195 8.225 -0.030 RESID 137 (G): N 108.300 108.300 106.780 1.520 RESID 137 (G): C 175.559 175.559 176.155 -0.596 RESID 137 (G): CA 47.114 47.114 47.172 -0.058 RESID 137 (G): H 8.104 8.104 8.003 0.101 RESID 138 (L): N 123.101 123.101 122.345 0.756 RESID 138 (L): C 178.850 178.850 178.604 0.246 RESID 138 (L): CA 57.568 57.568 57.836 -0.268 RESID 138 (L): CB 40.986 40.986 41.513 -0.527 RESID 138 (L): H 9.333 9.333 8.275 1.058 RESID 139 (N): N 117.852 117.852 117.582 0.270 RESID 139 (N): C 177.742 177.742 177.386 0.356 RESID 139 (N): CA 56.533 56.533 56.798 -0.265 RESID 139 (N): CB 38.540 38.540 38.535 0.005 RESID 139 (N): H 8.600 8.600 8.363 0.237 RESID 140 (K): N 119.693 119.693 120.605 -0.912 RESID 140 (K): C 178.941 178.941 179.108 -0.167 RESID 140 (K): CA 59.532 59.532 59.332 0.200 RESID 140 (K): CB 31.590 31.590 32.385 -0.795 RESID 140 (K): H 7.498 7.498 7.558 -0.060 RESID 141 (I): N 120.496 120.496 119.576 0.920 RESID 141 (I): C 178.242 178.242 178.300 -0.058 RESID 141 (I): CA 64.715 64.715 65.201 -0.486 RESID 141 (I): CB 37.361 37.361 38.218 -0.857 RESID 141 (I): H 7.830 7.830 7.941 -0.111 RESID 142 (V): N 118.907 118.907 118.825 0.082 RESID 142 (V): C 178.837 178.837 177.766 1.071 RESID 142 (V): CA 65.073 65.073 65.798 -0.725 RESID 142 (V): CB 30.815 30.815 31.667 -0.852 RESID 142 (V): H 8.405 8.405 8.173 0.232 RESID 143 (R): N 118.053 118.053 119.198 -1.145 RESID 143 (R): C 177.905 177.905 177.911 -0.006 RESID 143 (R): CA 57.985 57.985 57.924 0.061 RESID 143 (R): CB 29.022 29.022 30.063 -1.041 RESID 143 (R): H 7.497 7.497 8.087 -0.590 RESID 144 (M): N 117.938 117.938 118.105 -0.167 RESID 144 (M): C 177.038 177.038 176.355 0.683 RESID 144 (M): CA 57.002 57.002 57.191 -0.189 RESID 144 (M): CB 31.937 31.937 33.823 -1.886 RESID 144 (M): H 7.794 7.794 7.640 0.154 RESID 145 (Y): N 117.996 117.996 120.487 -2.491 RESID 145 (Y): C 175.823 175.823 173.840 1.983 RESID 145 (Y): CA 58.392 58.392 58.755 -0.363 RESID 145 (Y): CB 38.055 38.055 36.508 1.547 RESID 145 (Y): H 7.957 7.957 8.062 -0.105 RESID 146 (S): N 117.703 117.703 117.927 -0.224 RESID 146 (S): CA 55.843 55.843 56.642 -0.799 RESID 146 (S): CB 62.819 62.819 65.587 -2.768 RESID 146 (S): H 7.816 7.816 7.802 0.014 RESID 147 (P): C 177.307 177.307 175.596 1.711 RESID 147 (P): CA 62.982 62.982 62.575 0.407 RESID 147 (P): CB 31.105 31.105 32.914 -1.809 RESID 148 (T): N 114.189 114.189 112.032 2.157 RESID 148 (T): C 174.384 174.384 171.743 2.641 RESID 148 (T): CA 61.754 61.754 61.983 -0.229 RESID 148 (T): CB 69.126 69.126 70.219 -1.093 RESID 148 (T): H 8.243 8.243 8.013 0.230 RESID 149 (S): N 118.039 118.039 115.714 2.325 RESID 149 (S): C 176.049 176.049 173.691 2.358 RESID 149 (S): CA 57.084 57.084 56.926 0.158 RESID 149 (S): CB 63.773 63.773 64.269 -0.496 RESID 149 (S): H 8.209 8.209 8.406 -0.197 RESID 150 (I): N 123.218 123.218 120.509 2.709 RESID 150 (I): C 175.838 175.838 175.386 0.452 RESID 150 (I): CA 61.409 61.409 61.985 -0.576 RESID 150 (I): CB 37.304 37.304 37.787 -0.483 RESID 150 (I): H 8.462 8.462 8.687 -0.225 RESID 151 (L): N 120.025 120.025 122.026 -2.001 RESID 151 (L): C 177.716 177.716 177.188 0.528 RESID 151 (L): CA 56.064 56.064 57.107 -1.043 RESID 151 (L): CB 40.557 40.557 41.461 -0.904 RESID 151 (L): H 7.571 7.571 7.989 -0.418 RESID 152 (D): N 116.908 116.908 114.609 2.299 RESID 152 (D): C 175.895 175.895 175.594 0.301 RESID 152 (D): CA 53.746 53.746 53.268 0.478 RESID 152 (D): CB 41.286 41.286 39.821 1.465 RESID 152 (D): H 7.630 7.630 8.428 -0.798 RESID 153 (I): N 122.319 122.319 123.015 -0.696 RESID 153 (I): C 173.853 173.853 175.353 -1.500 RESID 153 (I): CA 59.638 59.638 60.946 -1.308 RESID 153 (I): CB 34.747 34.747 36.002 -1.255 RESID 153 (I): H 7.403 7.403 7.274 0.129 RESID 154 (R): N 124.387 124.387 127.294 -2.907 RESID 154 (R): C 175.827 175.827 175.177 0.650 RESID 154 (R): CA 53.765 53.765 54.272 -0.507 RESID 154 (R): CB 31.680 31.680 33.090 -1.410 RESID 154 (R): H 8.139 8.139 7.942 0.197 RESID 155 (Q): N 127.249 127.249 124.919 2.330 RESID 155 (Q): C 177.138 177.138 175.360 1.778 RESID 155 (Q): CA 55.402 55.402 55.754 -0.352 RESID 155 (Q): CB 26.369 26.369 29.226 -2.857 RESID 155 (Q): H 7.672 7.672 7.632 0.040 RESID 156 (G): N 116.938 116.938 112.733 4.205 RESID 156 (G): C 173.487 173.487 175.043 -1.556 RESID 156 (G): CA 44.636 44.636 43.045 1.591 RESID 156 (G): H 9.758 9.758 8.490 1.268 RESID 157 (P): C 177.032 177.032 177.480 -0.448 RESID 157 (P): CA 65.230 65.230 64.675 0.555 RESID 157 (P): CB 29.734 29.734 32.174 -2.440 RESID 158 (K): N 115.461 115.461 116.706 -1.245 RESID 158 (K): C 175.647 175.647 175.873 -0.226 RESID 158 (K): CA 53.583 53.583 55.123 -1.540 RESID 158 (K): CB 31.253 31.253 33.050 -1.798 RESID 158 (K): H 8.450 8.450 7.923 0.527 RESID 159 (E): N 126.095 126.095 121.577 4.518 RESID 159 (E): C 174.613 174.613 174.848 -0.235 RESID 159 (E): CA 53.043 53.043 53.696 -0.653 RESID 159 (E): CB 30.960 30.960 30.235 0.725 RESID 159 (E): H 6.953 6.953 7.588 -0.635 RESID 160 (P): C 177.565 177.565 177.067 0.498 RESID 160 (P): CA 62.981 62.981 63.167 -0.186 RESID 160 (P): CB 31.564 31.564 32.142 -0.578 RESID 161 (F): N 128.287 128.287 124.878 3.409 RESID 161 (F): C 176.802 176.802 176.903 -0.101 RESID 161 (F): CA 62.535 62.535 62.420 0.115 RESID 161 (F): CB 38.448 38.448 39.761 -1.313 RESID 161 (F): H 9.394 9.394 9.165 0.229 RESID 162 (R): N 116.012 116.012 117.485 -1.473 RESID 162 (R): C 177.306 177.306 177.208 0.098 RESID 162 (R): CA 59.309 59.309 59.184 0.125 RESID 162 (R): CB 28.973 28.973 29.010 -0.037 RESID 162 (R): H 8.971 8.971 8.480 0.491 RESID 163 (D): N 119.311 119.311 120.890 -1.579 RESID 163 (D): C 178.200 178.200 178.064 0.136 RESID 163 (D): CA 56.674 56.674 56.869 -0.195 RESID 163 (D): CB 39.404 39.404 40.643 -1.239 RESID 163 (D): H 6.904 6.904 7.764 -0.860 RESID 164 (Y): N 124.751 124.751 122.181 2.570 RESID 164 (Y): C 175.827 175.827 176.934 -1.107 RESID 164 (Y): CA 59.022 59.022 61.515 -2.493 RESID 164 (Y): CB 37.334 37.334 38.132 -0.798 RESID 164 (Y): H 7.530 7.530 7.599 -0.069 RESID 165 (V): N 120.451 120.451 119.005 1.446 RESID 165 (V): C 177.809 177.809 178.034 -0.225 RESID 165 (V): CA 65.890 65.890 66.963 -1.073 RESID 165 (V): CB 30.516 30.516 30.849 -0.333 RESID 165 (V): H 8.199 8.199 8.024 0.175 RESID 166 (D): N 117.911 117.911 119.381 -1.470 RESID 166 (D): C 178.810 178.810 178.831 -0.021 RESID 166 (D): CA 57.211 57.211 57.481 -0.270 RESID 166 (D): CB 40.419 40.419 40.238 0.181 RESID 166 (D): H 7.436 7.436 7.809 -0.373 RESID 167 (R): N 119.417 119.417 120.072 -0.655 RESID 167 (R): C 178.956 178.956 178.424 0.532 RESID 167 (R): CA 59.500 59.500 59.548 -0.049 RESID 167 (R): CB 29.748 29.748 30.241 -0.493 RESID 167 (R): H 7.846 7.846 7.933 -0.087 RESID 168 (F): N 124.802 124.802 120.472 4.330 RESID 168 (F): C 177.173 177.173 177.101 0.072 RESID 168 (F): CA 61.738 61.738 61.819 -0.081 RESID 168 (F): CB 38.397 38.397 38.729 -0.332 RESID 168 (F): H 8.937 8.937 8.549 0.388 RESID 169 (Y): N 116.773 116.773 119.962 -3.189 RESID 169 (Y): C 178.933 178.933 177.421 1.512 RESID 169 (Y): CA 62.795 62.795 62.113 0.682 RESID 169 (Y): CB 36.463 36.463 38.403 -1.940 RESID 169 (Y): H 8.588 8.588 8.840 -0.252 RESID 170 (K): N 121.137 121.137 119.661 1.476 RESID 170 (K): C 179.460 179.460 179.088 0.372 RESID 170 (K): CA 59.469 59.469 59.369 0.100 RESID 170 (K): CB 31.416 31.416 31.986 -0.570 RESID 170 (K): H 8.188 8.188 8.362 -0.174 RESID 171 (T): N 117.164 117.164 117.264 -0.100 RESID 171 (T): C 175.757 175.757 176.066 -0.309 RESID 171 (T): CA 65.985 65.985 66.676 -0.691 RESID 171 (T): CB 67.866 67.866 68.885 -1.019 RESID 171 (T): H 7.593 7.593 7.829 -0.236 RESID 172 (L): N 122.652 122.652 121.635 1.017 RESID 172 (L): C 178.272 178.272 178.507 -0.235 RESID 172 (L): CA 57.093 57.093 57.743 -0.650 RESID 172 (L): CB 41.061 41.061 41.409 -0.348 RESID 172 (L): H 7.822 7.822 7.942 -0.120 RESID 173 (R): N 116.836 116.836 119.674 -2.838 RESID 173 (R): C 177.861 177.861 177.774 0.087 RESID 173 (R): CA 57.454 57.454 57.931 -0.477 RESID 173 (R): CB 28.836 28.836 29.508 -0.672 RESID 173 (R): H 7.868 7.868 7.989 -0.121 RESID 174 (A): N 122.072 122.072 119.583 2.489 RESID 174 (A): C 178.754 178.754 177.629 1.125 RESID 174 (A): CA 53.140 53.140 52.230 0.910 RESID 174 (A): CB 17.696 17.696 18.902 -1.206 RESID 174 (A): H 7.502 7.502 7.328 0.174 RESID 175 (E): N 118.608 118.608 118.773 -0.165 RESID 175 (E): CA 56.862 56.862 55.540 1.322 RESID 175 (E): CB 29.061 29.061 30.503 -1.442 RESID 175 (E): H 7.891 7.891 7.395 0.496 RESID 176 (Q): C 176.010 176.010 174.621 1.389 RESID 176 (Q): CA 55.871 55.871 55.277 0.594 RESID 176 (Q): CB 27.612 27.612 27.714 -0.102 RESID 177 (A): N 123.211 123.211 127.092 -3.881 RESID 177 (A): C 177.935 177.935 175.672 2.263 RESID 177 (A): CA 52.492 52.492 51.290 1.202 RESID 177 (A): CB 18.267 18.267 20.589 -2.322 RESID 177 (A): H 7.910 7.910 8.107 -0.197 RESID 178 (S): N 114.405 114.405 114.719 -0.314 RESID 178 (S): C 174.829 174.829 176.449 -1.620 RESID 178 (S): CA 57.818 57.818 58.363 -0.545 RESID 178 (S): CB 63.324 63.324 64.552 -1.228 RESID 178 (S): H 8.050 8.050 8.244 -0.194 RESID 179 (Q): N 121.601 121.601 123.776 -2.175 RESID 179 (Q): CA 56.477 56.477 58.623 -2.146 RESID 179 (Q): CB 28.612 28.612 28.683 -0.071 RESID 179 (Q): H 8.387 8.387 8.916 -0.529 RESID 182 (K): C 177.038 177.038 178.594 -1.556 RESID 183 (N): N 119.440 119.440 118.502 0.938 RESID 183 (N): C 175.535 175.535 177.131 -1.596 RESID 183 (N): CA 53.510 53.510 56.066 -2.556 RESID 183 (N): CB 38.063 38.063 38.219 -0.156 RESID 183 (N): H 8.361 8.361 8.287 0.075 RESID 184 (A): N 123.874 123.874 121.876 1.998 RESID 184 (A): C 178.395 178.395 179.588 -1.193 RESID 184 (A): CA 53.252 53.252 54.985 -1.733 RESID 184 (A): CB 18.013 18.013 18.107 -0.094 RESID 184 (A): H 8.113 8.113 7.702 0.411 RESID 185 (A): N 122.374 122.374 121.184 1.190 RESID 185 (A): C 179.011 179.011 179.734 -0.723 RESID 185 (A): CA 52.991 52.991 55.468 -2.477 RESID 185 (A): CB 17.509 17.509 18.340 -0.831 RESID 185 (A): H 8.228 8.228 7.905 0.323 RESID 186 (T): N 114.868 114.868 113.527 1.341 RESID 186 (T): C 175.524 175.524 176.397 -0.873 RESID 186 (T): CA 64.805 64.805 66.894 -2.089 RESID 186 (T): CB 68.599 68.599 69.131 -0.532 RESID 186 (T): H 8.065 8.065 7.945 0.120 RESID 187 (E): N 120.429 120.429 118.638 1.791 RESID 187 (E): C 177.966 177.966 177.431 0.535 RESID 187 (E): CA 59.121 59.121 58.726 0.395 RESID 187 (E): CB 28.388 28.388 30.248 -1.860 RESID 187 (E): H 8.501 8.501 8.017 0.484 RESID 188 (T): N 113.138 113.138 113.506 -0.368 RESID 188 (T): C 176.432 176.432 175.649 0.783 RESID 188 (T): CA 64.518 64.518 63.488 1.030 RESID 188 (T): CB 68.412 68.412 70.027 -1.615 RESID 188 (T): H 7.655 7.655 8.161 -0.506 RESID 189 (L): N 123.675 123.675 125.143 -1.468 RESID 189 (L): C 177.464 177.464 178.093 -0.629 RESID 189 (L): CA 57.020 57.020 57.614 -0.594 RESID 189 (L): CB 41.061 41.061 41.227 -0.166 RESID 189 (L): H 7.774 7.774 7.908 -0.134 RESID 190 (L): N 119.986 119.986 119.914 0.072 RESID 190 (L): C 180.380 180.380 177.724 2.656 RESID 190 (L): CA 57.020 57.020 57.478 -0.458 RESID 190 (L): CB 40.622 40.622 41.133 -0.511 RESID 190 (L): H 7.555 7.555 7.663 -0.108 RESID 191 (V): N 117.204 117.204 114.995 2.209 RESID 191 (V): C 177.419 177.419 178.986 -1.567 RESID 191 (V): CA 65.633 65.633 65.534 0.099 RESID 191 (V): CB 30.956 30.956 31.461 -0.505 RESID 191 (V): H 7.362 7.362 7.460 -0.098 RESID 192 (Q): N 117.410 117.410 120.389 -2.979 RESID 192 (Q): C 177.688 177.688 177.482 0.206 RESID 192 (Q): CA 58.390 58.390 58.499 -0.109 RESID 192 (Q): CB 27.993 27.993 28.577 -0.584 RESID 192 (Q): H 7.833 7.833 8.520 -0.687 RESID 193 (N): N 115.828 115.828 115.452 0.376 RESID 193 (N): C 174.885 174.885 174.008 0.877 RESID 193 (N): CA 52.412 52.412 53.164 -0.752 RESID 193 (N): CB 37.762 37.762 39.851 -2.089 RESID 193 (N): H 7.754 7.754 8.285 -0.531 RESID 194 (A): N 124.973 124.973 122.734 2.239 RESID 194 (A): C 175.707 175.707 176.987 -1.280 RESID 194 (A): CA 51.299 51.299 51.979 -0.680 RESID 194 (A): CB 17.899 17.899 19.601 -1.702 RESID 194 (A): H 7.223 7.223 7.506 -0.283 RESID 195 (N): N 119.681 119.681 119.620 0.061 RESID 195 (N): C 172.979 172.979 175.292 -2.313 RESID 195 (N): CA 50.977 50.977 51.888 -0.911 RESID 195 (N): CB 34.826 34.826 37.176 -2.350 RESID 195 (N): H 8.998 8.998 8.361 0.637 RESID 196 (P): C 178.957 178.957 178.271 0.686 RESID 196 (P): CA 66.313 66.313 66.384 -0.071 RESID 196 (P): CB 31.188 31.188 31.765 -0.577 RESID 197 (D): N 115.972 115.972 116.596 -0.624 RESID 197 (D): C 179.114 179.114 178.186 0.928 RESID 197 (D): CA 56.882 56.882 56.421 0.461 RESID 197 (D): CB 40.323 40.323 40.736 -0.413 RESID 197 (D): H 7.626 7.626 8.499 -0.873 RESID 198 (C): N 116.920 116.920 119.658 -2.738 RESID 198 (C): C 176.548 176.548 176.298 0.250 RESID 198 (C): CA 63.112 63.112 60.943 2.169 RESID 198 (C): CB 27.065 27.065 27.555 -0.490 RESID 198 (C): H 8.484 8.484 9.028 -0.544 RESID 199 (K): N 122.047 122.047 120.952 1.095 RESID 199 (K): C 178.115 178.115 178.640 -0.525 RESID 199 (K): CA 60.964 60.964 60.188 0.776 RESID 199 (K): CB 31.374 31.374 32.224 -0.850 RESID 199 (K): H 9.403 9.403 8.506 0.897 RESID 200 (T): N 113.368 113.368 114.974 -1.606 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 66.482 -0.263 RESID 200 (T): CB 68.305 68.305 68.613 -0.308 RESID 200 (T): H 7.513 7.513 7.565 -0.052 RESID 201 (I): N 122.754 122.754 120.832 1.922 RESID 201 (I): C 178.422 178.422 178.254 0.168 RESID 201 (I): CA 63.967 63.967 64.153 -0.186 RESID 201 (I): CB 37.242 37.242 37.849 -0.607 RESID 201 (I): H 6.717 6.717 7.102 -0.385 RESID 202 (L): N 119.172 119.172 120.378 -1.206 RESID 202 (L): C 180.658 180.658 179.054 1.604 RESID 202 (L): CA 57.088 57.088 57.704 -0.616 RESID 202 (L): CB 40.987 40.987 41.442 -0.455 RESID 202 (L): H 8.393 8.393 8.480 -0.088 RESID 203 (K): N 119.364 119.364 119.338 0.026 RESID 203 (K): C 178.347 178.347 176.960 1.387 RESID 203 (K): CA 58.297 58.297 57.323 0.974 RESID 203 (K): CB 30.704 30.704 32.157 -1.453 RESID 203 (K): H 8.407 8.407 8.454 -0.047 RESID 204 (A): N 120.509 120.509 120.983 -0.474 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.929 52.929 51.730 1.199 RESID 204 (A): CB 17.493 17.493 19.226 -1.733 RESID 204 (A): H 7.076 7.076 7.410 -0.334 RESID 205 (L): N 118.566 118.566 119.949 -1.383 RESID 205 (L): C 178.468 178.468 177.807 0.661 RESID 205 (L): CA 55.890 55.890 54.068 1.822 RESID 205 (L): CB 41.396 41.396 42.706 -1.310 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.512 -2.535 RESID 206 (G): C 171.732 171.732 174.978 -3.246 RESID 206 (G): CA 43.912 43.912 44.141 -0.229 RESID 206 (G): H 7.392 7.392 8.460 -1.068 RESID 207 (P): C 178.103 178.103 177.607 0.496 RESID 207 (P): CA 63.017 63.017 63.941 -0.924 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.781 3.209 RESID 208 (G): C 174.548 174.548 173.959 0.589 RESID 208 (G): CA 44.911 44.911 44.154 0.757 RESID 208 (G): H 8.660 8.660 8.084 0.576 RESID 209 (A): N 123.671 123.671 124.747 -1.076 RESID 209 (A): C 177.737 177.737 178.093 -0.356 RESID 209 (A): CA 52.003 52.003 52.454 -0.451 RESID 209 (A): CB 18.649 18.649 19.318 -0.669 RESID 209 (A): H 7.060 7.060 7.685 -0.625 RESID 210 (T): N 113.573 113.573 115.427 -1.854 RESID 210 (T): C 175.876 175.876 176.300 -0.424 RESID 210 (T): CA 59.969 59.969 60.549 -0.580 RESID 210 (T): CB 70.921 70.921 70.625 0.296 RESID 210 (T): H 8.509 8.509 8.103 0.406 RESID 211 (L): N 122.818 122.818 123.799 -0.981 RESID 211 (L): C 179.156 179.156 179.146 0.010 RESID 211 (L): CA 57.717 57.717 58.605 -0.888 RESID 211 (L): CB 40.094 40.094 41.564 -1.470 RESID 211 (L): H 8.808 8.808 8.730 0.078 RESID 212 (E): N 117.954 117.954 119.206 -1.252 RESID 212 (E): C 179.562 179.562 178.707 0.855 RESID 212 (E): CA 59.912 59.912 59.735 0.177 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.486 8.486 8.712 -0.226 RESID 213 (E): N 120.923 120.923 120.082 0.841 RESID 213 (E): C 180.145 180.145 178.837 1.308 RESID 213 (E): CA 59.008 59.008 59.236 -0.228 RESID 213 (E): CB 28.702 28.702 29.496 -0.794 RESID 213 (E): H 7.686 7.686 7.559 0.127 RESID 214 (M): N 120.367 120.367 119.028 1.339 RESID 214 (M): C 177.479 177.479 178.502 -1.023 RESID 214 (M): CA 59.799 59.799 59.678 0.121 RESID 214 (M): CB 32.189 32.189 32.658 -0.469 RESID 214 (M): H 8.438 8.438 8.430 0.008 RESID 215 (M): N 117.265 117.265 119.346 -2.081 RESID 215 (M): C 179.727 179.727 178.182 1.545 RESID 215 (M): CA 58.940 58.940 58.437 0.503 RESID 215 (M): CB 31.807 31.807 32.054 -0.247 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 115.233 1.832 RESID 216 (T): C 176.723 176.723 177.239 -0.516 RESID 216 (T): CA 66.075 66.075 66.773 -0.698 RESID 216 (T): CB 68.120 68.120 68.686 -0.566 RESID 216 (T): H 8.238 8.238 8.010 0.228 RESID 217 (A): N 123.284 123.284 124.720 -1.436 RESID 217 (A): C 179.598 179.598 178.624 0.974 RESID 217 (A): CA 54.428 54.428 54.432 -0.004 RESID 217 (A): CB 18.026 18.026 18.584 -0.558 RESID 217 (A): H 7.900 7.900 8.229 -0.329 RESID 218 (C): N 111.318 111.318 116.258 -4.940 RESID 218 (C): C 175.569 175.569 173.911 1.658 RESID 218 (C): CA 59.945 59.945 58.447 1.498 RESID 218 (C): CB 27.627 27.627 28.106 -0.479 RESID 218 (C): H 7.318 7.318 7.685 -0.367 RESID 219 (Q): N 122.549 122.549 121.552 0.997 RESID 219 (Q): C 176.515 176.515 176.349 0.166 RESID 219 (Q): CA 57.863 57.863 57.280 0.583 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.437 7.437 7.393 0.044 RESID 220 (G): N 110.115 110.115 113.393 -3.278 RESID 220 (G): C 174.546 174.546 173.830 0.716 RESID 220 (G): CA 44.931 44.931 45.398 -0.467 RESID 220 (G): H 8.555 8.555 8.658 -0.103 N HA C CA CB H RESID 3 (V): -1.055 ----- 0.051 -1.286 -2.754 -0.151 RESID 4 (Q): -1.240 ----- 1.278 -0.117 -0.769 -0.236 RESID 5 (N): 1.915 ----- -0.227 -2.890 -1.489 0.055 RESID 6 (L): -4.609 ----- 0.894 -0.176 -1.721 -0.589 RESID 7 (Q): -1.229 ----- 0.283 0.054 -1.103 -1.071 RESID 8 (G): 2.229 ----- 0.420 -0.076 ----- 0.304 RESID 9 (Q): 1.169 ----- -0.643 -1.425 -0.581 -0.147 RESID 10 (M): -1.349 ----- -0.758 -0.009 -0.587 -0.205 RESID 11 (V): 0.026 ----- -0.042 0.130 -0.573 0.115 RESID 12 (H): 2.477 ----- ----- 2.798 1.284 0.841 RESID 13 (Q): 2.165 ----- -0.940 -0.405 1.407 -0.304 RESID 14 (A): -1.543 ----- 0.176 -0.544 -1.561 -0.100 RESID 15 (I): 0.302 ----- -2.092 0.011 -0.332 -0.213 RESID 16 (S): 1.855 ----- -0.238 -0.816 -1.189 -0.042 RESID 17 (P): ----- ----- 0.730 -0.330 -0.626 ----- RESID 18 (R): -0.803 ----- 1.401 -1.015 -1.172 0.213 RESID 19 (T): 2.138 ----- -0.930 -0.931 -0.641 0.270 RESID 20 (L): -0.316 ----- -0.253 -0.410 -1.060 -0.600 RESID 21 (N): -1.008 ----- 0.144 -0.481 -0.693 0.215 RESID 22 (A): -0.807 ----- ----- -0.734 -0.714 -0.262 RESID 23 (W): ----- ----- -2.198 -2.061 -0.516 ----- RESID 24 (V): -1.105 ----- 0.791 0.378 -0.839 0.034 RESID 25 (K): -2.935 ----- 0.133 -1.375 -1.520 0.186 RESID 26 (V): ----- ----- -0.152 -1.218 ----- ----- RESID 27 (V): 1.781 ----- 1.232 -0.717 -0.813 -0.133 RESID 28 (E): 1.030 ----- -0.704 -0.659 -0.495 0.651 RESID 29 (E): -2.749 ----- -0.492 0.165 -0.313 -0.042 RESID 30 (K): -4.376 ----- 1.002 0.975 1.438 -0.048 RESID 31 (A): 0.241 ----- -2.779 -1.888 -1.963 0.451 RESID 32 (F): -3.500 ----- 0.067 1.535 -1.627 -1.073 RESID 33 (S): -4.164 ----- -0.907 -1.542 -0.538 -0.558 RESID 34 (P): ----- ----- 0.075 0.423 -0.978 ----- RESID 35 (E): -1.294 ----- -1.384 -0.659 -0.210 -0.355 RESID 36 (V): -2.612 ----- -0.819 -1.568 -1.067 0.205 RESID 37 (I): -0.880 ----- 0.396 0.163 -1.524 -0.108 RESID 38 (P): ----- ----- 1.130 -0.984 -1.952 ----- RESID 39 (M): -0.181 ----- -1.007 0.120 -0.637 -0.515 RESID 40 (F): -0.176 ----- 1.516 -0.541 -1.359 -0.259 RESID 41 (S): -1.362 ----- -0.779 0.566 ----- 0.191 RESID 42 (A): -2.828 ----- 0.052 -0.297 -1.152 0.131 RESID 44 (S): -1.013 ----- 0.634 -0.211 0.261 -0.505 RESID 45 (E): 2.666 ----- 0.841 0.400 -0.793 -0.235 RESID 46 (G): 4.969 ----- 0.393 0.231 ----- 0.603 RESID 47 (A): -4.277 ----- 1.204 0.718 -0.045 -0.032 RESID 48 (T): -6.081 ----- 0.018 0.058 0.179 0.750 RESID 49 (P): ----- ----- -1.654 0.520 -1.893 ----- RESID 50 (Q): -0.826 ----- 1.122 0.536 -0.224 0.412 RESID 51 (D): 0.496 ----- -0.777 0.024 0.121 0.316 RESID 52 (L): 0.523 ----- 0.005 -0.447 -2.300 -0.274 RESID 53 (N): 0.953 ----- 0.631 -0.004 -1.572 0.210 RESID 54 (T): 2.027 ----- 0.311 -0.043 -0.955 0.360 RESID 55 (M): -0.058 ----- 0.769 1.530 0.049 -0.047 RESID 56 (L): 0.525 ----- -0.489 -0.632 -1.293 0.520 RESID 57 (N): -2.123 ----- -1.064 -1.236 -0.474 -0.302 RESID 58 (T): -3.799 ----- -0.750 -1.901 -0.155 -0.263 RESID 59 (V): 5.629 ----- -0.762 2.282 -1.109 -0.130 RESID 60 (G): 2.720 ----- -0.803 -2.296 ----- 0.723 RESID 61 (G): 0.642 ----- -1.411 -0.830 ----- -0.054 RESID 62 (H): -3.501 ----- ----- 0.448 -0.063 0.666 RESID 63 (Q): -5.086 ----- 1.721 0.879 -0.744 0.063 RESID 64 (A): -1.245 ----- 2.058 -0.649 -0.878 0.131 RESID 65 (A): 1.246 ----- 0.027 -0.369 -0.828 0.126 RESID 66 (M): -2.530 ----- 1.047 -2.039 -2.308 -0.155 RESID 67 (Q): 2.160 ----- -0.290 -0.431 -1.460 -0.046 RESID 68 (M): 0.733 ----- 0.641 -1.065 -0.889 -0.169 RESID 69 (L): 3.396 ----- -0.354 0.543 -0.539 -0.118 RESID 70 (K): -0.798 ----- 0.274 -0.734 -1.506 -0.053 RESID 71 (E): 0.921 ----- 0.200 -0.293 -1.193 0.191 RESID 72 (T): 0.587 ----- -0.404 -0.420 -0.642 0.084 RESID 73 (I): 0.099 ----- -0.862 -0.375 -0.850 -0.330 RESID 74 (N): -0.785 ----- 0.921 -0.525 -0.772 -0.446 RESID 75 (E): 1.299 ----- 0.768 -0.282 -1.001 -0.002 RESID 76 (E): 1.616 ----- 0.814 -0.661 -2.267 -0.050 RESID 77 (A): 2.833 ----- -0.294 -0.539 -1.454 0.268 RESID 78 (A): -1.071 ----- 2.069 -0.508 -1.493 -0.241 RESID 79 (E): 1.742 ----- 0.152 -0.735 -1.697 0.095 RESID 80 (W): -0.717 ----- 1.649 0.407 -0.826 -0.343 RESID 81 (D): 1.478 ----- 0.030 -0.139 -0.965 0.020 RESID 82 (R): 1.608 ----- -0.115 0.101 -0.666 0.440 RESID 83 (L): -1.177 ----- -0.829 -1.874 -0.903 -0.208 RESID 84 (H): 1.951 ----- ----- 0.170 -3.307 -0.240 RESID 85 (P): ----- ----- 0.263 -0.010 -1.381 ----- RESID 86 (V): -0.922 ----- -0.045 -1.855 -0.369 -0.174 RESID 87 (H): 1.120 ----- ----- -0.011 -2.325 0.054 RESID 88 (A): -1.219 ----- -0.827 -0.524 -0.191 -0.171 RESID 89 (G): 0.812 ----- -1.576 -0.181 ----- 0.743 RESID 90 (P): ----- ----- 0.821 -0.123 -1.279 ----- RESID 91 (I): 0.732 ----- -0.520 0.793 0.028 0.097 RESID 92 (A): 0.172 ----- -1.793 -1.066 -1.509 -0.637 RESID 93 (P): ----- ----- 0.924 -1.021 -1.238 ----- RESID 94 (G): 7.998 ----- 0.545 0.007 ----- 0.383 RESID 95 (Q): 1.355 ----- 0.426 -0.361 -2.645 -0.092 RESID 96 (M): 1.086 ----- 0.846 -0.321 -1.198 0.044 RESID 97 (R): -2.926 ----- -0.863 -1.596 -1.898 0.057 RESID 98 (E): -2.028 ----- -0.555 -1.357 -0.929 -0.066 RESID 99 (P): ----- ----- 0.762 0.072 ----- ----- RESID 100 (R): 1.355 ----- 0.042 -2.784 -2.534 1.143 RESID 101 (G): 8.688 ----- 0.029 0.448 ----- 2.345 RESID 102 (S): -0.829 ----- 0.713 -1.482 -1.409 0.565 RESID 103 (D): 0.136 ----- 1.939 -0.686 0.191 -0.141 RESID 104 (I): 7.072 ----- -3.810 1.289 -1.718 -0.085 RESID 105 (A): -5.714 ----- -0.328 -1.557 -1.558 -0.657 RESID 106 (G): -4.315 ----- -1.765 -0.818 ----- -0.363 RESID 107 (T): -1.849 ----- 1.431 -1.364 -0.880 0.161 RESID 108 (T): -8.984 ----- 0.188 -1.816 -0.750 -0.475 RESID 109 (S): -3.091 ----- 0.976 -2.875 0.791 -0.720 RESID 110 (T): -0.817 ----- 0.289 -0.975 -0.297 0.632 RESID 111 (L): -0.994 ----- -0.597 -1.416 -1.348 -0.062 RESID 112 (Q): -0.538 ----- 0.974 0.095 -0.780 -0.545 RESID 113 (E): 1.496 ----- -1.330 -0.533 -0.676 -0.035 RESID 114 (Q): -1.401 ----- -0.537 0.183 -1.958 -0.277 RESID 115 (I): -1.680 ----- 1.379 0.274 -0.476 -0.057 RESID 116 (G): 3.337 ----- 0.416 -0.074 ----- -0.006 RESID 117 (W): 0.660 ----- 0.325 3.330 -2.844 0.464 RESID 118 (M): -1.050 ----- 0.190 0.490 0.857 0.149 RESID 119 (T): -2.427 ----- -1.193 -0.791 -0.017 0.013 RESID 120 (H): 0.734 ----- ----- -0.262 -3.169 -0.561 RESID 121 (N): -0.906 ----- -0.935 -2.600 0.043 -0.226 RESID 123 (P): ----- ----- 1.535 0.391 -0.462 ----- RESID 124 (I): 0.863 ----- 1.523 1.523 -0.797 -0.437 RESID 125 (P): ----- ----- -0.284 0.254 -2.132 ----- RESID 126 (V): -2.066 ----- -0.521 -0.522 -0.717 0.876 RESID 127 (G): -2.364 ----- -0.814 -0.482 ----- -0.782 RESID 128 (E): -0.386 ----- 0.772 -1.172 -1.054 -0.082 RESID 129 (I): 1.422 ----- -1.148 -0.169 -0.537 0.060 RESID 130 (Y): -2.282 ----- 1.148 -4.689 -1.966 -0.475 RESID 131 (K): -2.665 ----- -0.867 0.243 -1.125 0.075 RESID 132 (R): -1.618 ----- 0.415 -0.159 -1.644 -0.343 RESID 133 (W): 3.666 ----- -0.531 -0.874 -0.134 0.293 RESID 134 (I): -0.369 ----- -0.061 -0.823 -0.557 0.440 RESID 135 (I): 1.544 ----- 0.365 0.371 -1.109 0.596 RESID 136 (L): 1.988 ----- 1.817 0.312 -1.105 -0.030 RESID 137 (G): 1.520 ----- -0.596 -0.058 ----- 0.101 RESID 138 (L): 0.756 ----- 0.246 -0.268 -0.527 1.058 RESID 139 (N): 0.270 ----- 0.356 -0.265 0.005 0.237 RESID 140 (K): -0.912 ----- -0.167 0.200 -0.795 -0.060 RESID 141 (I): 0.920 ----- -0.058 -0.486 -0.857 -0.111 RESID 142 (V): 0.082 ----- 1.071 -0.725 -0.852 0.232 RESID 143 (R): -1.145 ----- -0.006 0.061 -1.041 -0.590 RESID 144 (M): -0.167 ----- 0.683 -0.189 -1.886 0.154 RESID 145 (Y): -2.491 ----- 1.983 -0.363 1.547 -0.105 RESID 146 (S): -0.224 ----- ----- -0.799 -2.768 0.014 RESID 147 (P): ----- ----- 1.711 0.407 -1.809 ----- RESID 148 (T): 2.157 ----- 2.641 -0.229 -1.093 0.230 RESID 149 (S): 2.325 ----- 2.358 0.158 -0.496 -0.197 RESID 150 (I): 2.709 ----- 0.452 -0.576 -0.483 -0.225 RESID 151 (L): -2.001 ----- 0.528 -1.043 -0.904 -0.418 RESID 152 (D): 2.299 ----- 0.301 0.478 1.465 -0.798 RESID 153 (I): -0.696 ----- -1.500 -1.308 -1.255 0.129 RESID 154 (R): -2.907 ----- 0.650 -0.507 -1.410 0.197 RESID 155 (Q): 2.330 ----- 1.778 -0.352 -2.857 0.040 RESID 156 (G): 4.205 ----- -1.556 1.591 ----- 1.268 RESID 157 (P): ----- ----- -0.448 0.555 -2.440 ----- RESID 158 (K): -1.245 ----- -0.226 -1.540 -1.798 0.527 RESID 159 (E): 4.518 ----- -0.235 -0.653 0.725 -0.635 RESID 160 (P): ----- ----- 0.498 -0.186 -0.578 ----- RESID 161 (F): 3.409 ----- -0.101 0.115 -1.313 0.229 RESID 162 (R): -1.473 ----- 0.098 0.125 -0.037 0.491 RESID 163 (D): -1.579 ----- 0.136 -0.195 -1.239 -0.860 RESID 164 (Y): 2.570 ----- -1.107 -2.493 -0.798 -0.069 RESID 165 (V): 1.446 ----- -0.225 -1.073 -0.333 0.175 RESID 166 (D): -1.470 ----- -0.021 -0.270 0.181 -0.373 RESID 167 (R): -0.655 ----- 0.532 -0.049 -0.493 -0.087 RESID 168 (F): 4.330 ----- 0.072 -0.081 -0.332 0.388 RESID 169 (Y): -3.189 ----- 1.512 0.682 -1.940 -0.252 RESID 170 (K): 1.476 ----- 0.372 0.100 -0.570 -0.174 RESID 171 (T): -0.100 ----- -0.309 -0.691 -1.019 -0.236 RESID 172 (L): 1.017 ----- -0.235 -0.650 -0.348 -0.120 RESID 173 (R): -2.838 ----- 0.087 -0.477 -0.672 -0.121 RESID 174 (A): 2.489 ----- 1.125 0.910 -1.206 0.174 RESID 175 (E): -0.165 ----- ----- 1.322 -1.442 0.496 RESID 176 (Q): ----- ----- 1.389 0.594 -0.102 ----- RESID 177 (A): -3.881 ----- 2.263 1.202 -2.322 -0.197 RESID 178 (S): -0.314 ----- -1.620 -0.545 -1.228 -0.194 RESID 179 (Q): -2.175 ----- ----- -2.146 -0.071 -0.529 RESID 182 (K): ----- ----- -1.556 ----- ----- ----- RESID 183 (N): 0.938 ----- -1.596 -2.556 -0.156 0.075 RESID 184 (A): 1.998 ----- -1.193 -1.733 -0.094 0.411 RESID 185 (A): 1.190 ----- -0.723 -2.477 -0.831 0.323 RESID 186 (T): 1.341 ----- -0.873 -2.089 -0.532 0.120 RESID 187 (E): 1.791 ----- 0.535 0.395 -1.860 0.484 RESID 188 (T): -0.368 ----- 0.783 1.030 -1.615 -0.506 RESID 189 (L): -1.468 ----- -0.629 -0.594 -0.166 -0.134 RESID 190 (L): 0.072 ----- 2.656 -0.458 -0.511 -0.108 RESID 191 (V): 2.209 ----- -1.567 0.099 -0.505 -0.098 RESID 192 (Q): -2.979 ----- 0.206 -0.109 -0.584 -0.687 RESID 193 (N): 0.376 ----- 0.877 -0.752 -2.089 -0.531 RESID 194 (A): 2.239 ----- -1.280 -0.680 -1.702 -0.283 RESID 195 (N): 0.061 ----- -2.313 -0.911 -2.350 0.637 RESID 196 (P): ----- ----- 0.686 -0.071 -0.577 ----- RESID 197 (D): -0.624 ----- 0.928 0.461 -0.413 -0.873 RESID 198 (C): -2.738 ----- 0.250 2.169 -0.490 -0.544 RESID 199 (K): 1.095 ----- -0.525 0.776 -0.850 0.897 RESID 200 (T): -1.606 ----- -0.141 -0.263 -0.308 -0.052 RESID 201 (I): 1.922 ----- 0.168 -0.186 -0.607 -0.385 RESID 202 (L): -1.206 ----- 1.604 -0.616 -0.455 -0.088 RESID 203 (K): 0.026 ----- 1.387 0.974 -1.453 -0.047 RESID 204 (A): -0.474 ----- 1.223 1.199 -1.733 -0.334 RESID 205 (L): -1.383 ----- 0.661 1.822 -1.310 0.134 RESID 206 (G): -2.535 ----- -3.246 -0.229 ----- -1.068 RESID 207 (P): ----- ----- 0.496 -0.924 -1.161 ----- RESID 208 (G): 3.209 ----- 0.589 0.757 ----- 0.576 RESID 209 (A): -1.076 ----- -0.356 -0.451 -0.669 -0.625 RESID 210 (T): -1.854 ----- -0.424 -0.580 0.296 0.406 RESID 211 (L): -0.981 ----- 0.010 -0.888 -1.470 0.078 RESID 212 (E): -1.252 ----- 0.855 0.177 -1.031 -0.226 RESID 213 (E): 0.841 ----- 1.308 -0.228 -0.794 0.127 RESID 214 (M): 1.339 ----- -1.023 0.121 -0.469 0.008 RESID 215 (M): -2.081 ----- 1.545 0.503 -0.247 0.274 RESID 216 (T): 1.832 ----- -0.516 -0.698 -0.566 0.228 RESID 217 (A): -1.436 ----- 0.974 -0.004 -0.558 -0.329 RESID 218 (C): -4.940 ----- 1.658 1.498 -0.479 -0.367 RESID 219 (Q): 0.997 ----- 0.166 0.583 -1.242 0.044 RESID 220 (G): -3.278 ----- 0.716 -0.467 ----- -0.103 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 196 Average Difference: 0.086 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.060 ppm Count: 206 Average Difference: -0.094 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 214 Average Difference: 0.329 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.280 ppm Count: 196 Average Difference: 0.941 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 196 Average Difference: 0.009 +/- 0.442 ppm ############################################################################ For conformer 79: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.189 4.602 RESID 2 (I): C 175.063 175.063 174.690 0.373 RESID 2 (I): CA 60.065 60.065 59.825 0.240 RESID 2 (I): CB 36.867 36.867 41.170 -4.303 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.602 -0.248 RESID 3 (V): C 173.617 173.617 173.989 -0.372 RESID 3 (V): CA 58.823 58.823 60.628 -1.805 RESID 3 (V): CB 34.329 34.329 36.575 -2.245 RESID 3 (V): H 8.860 8.860 9.045 -0.185 RESID 4 (Q): N 122.481 122.481 121.492 0.989 RESID 4 (Q): C 176.888 176.888 175.467 1.421 RESID 4 (Q): CA 54.550 54.550 54.167 0.383 RESID 4 (Q): CB 29.830 29.830 30.143 -0.313 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.303 3.644 RESID 5 (N): C 177.119 177.119 177.085 0.034 RESID 5 (N): CA 50.735 50.735 53.422 -2.687 RESID 5 (N): CB 38.044 38.044 39.014 -0.970 RESID 5 (N): H 8.826 8.826 8.862 -0.036 RESID 6 (L): N 119.183 119.183 122.660 -3.477 RESID 6 (L): C 178.117 178.117 176.746 1.371 RESID 6 (L): CA 56.988 56.988 57.182 -0.194 RESID 6 (L): CB 40.486 40.486 42.008 -1.522 RESID 6 (L): H 8.105 8.105 8.562 -0.457 RESID 7 (Q): N 116.388 116.388 117.921 -1.533 RESID 7 (Q): C 176.227 176.227 176.296 -0.069 RESID 7 (Q): CA 55.791 55.791 55.476 0.315 RESID 7 (Q): CB 27.704 27.704 28.146 -0.442 RESID 7 (Q): H 7.501 7.501 7.935 -0.434 RESID 8 (G): N 108.183 108.183 107.392 0.791 RESID 8 (G): C 174.173 174.173 173.995 0.178 RESID 8 (G): CA 45.064 45.064 45.138 -0.074 RESID 8 (G): H 8.026 8.026 7.617 0.409 RESID 9 (Q): N 120.487 120.487 119.168 1.319 RESID 9 (Q): C 175.131 175.131 175.643 -0.512 RESID 9 (Q): CA 53.886 53.886 54.671 -0.785 RESID 9 (Q): CB 28.735 28.735 29.132 -0.397 RESID 9 (Q): H 7.851 7.851 8.109 -0.258 RESID 10 (M): N 121.210 121.210 122.788 -1.578 RESID 10 (M): C 175.932 175.932 176.531 -0.599 RESID 10 (M): CA 53.785 53.785 54.173 -0.388 RESID 10 (M): CB 30.347 30.347 31.185 -0.838 RESID 10 (M): H 8.400 8.400 8.596 -0.196 RESID 11 (V): N 120.416 120.416 116.931 3.485 RESID 11 (V): C 174.205 174.205 174.227 -0.022 RESID 11 (V): CA 59.235 59.235 58.250 0.985 RESID 11 (V): CB 34.596 34.596 34.741 -0.145 RESID 11 (V): H 9.040 9.040 9.005 0.035 RESID 12 (H): N 121.909 121.909 119.122 2.787 RESID 12 (H): CA 56.870 56.870 54.158 2.712 RESID 12 (H): CB 31.668 31.668 30.279 1.389 RESID 12 (H): H 8.642 8.642 7.994 0.648 RESID 13 (Q): N 126.082 126.082 123.894 2.188 RESID 13 (Q): C 173.720 173.720 174.649 -0.929 RESID 13 (Q): CA 53.626 53.626 54.166 -0.540 RESID 13 (Q): CB 31.475 31.475 30.273 1.202 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.545 -1.764 RESID 14 (A): C 178.131 178.131 177.621 0.510 RESID 14 (A): CA 51.739 51.739 52.269 -0.530 RESID 14 (A): CB 18.009 18.009 19.650 -1.641 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.277 0.600 RESID 15 (I): C 174.650 174.650 175.537 -0.887 RESID 15 (I): CA 61.603 61.603 61.687 -0.084 RESID 15 (I): CB 37.613 37.613 38.895 -1.282 RESID 15 (I): H 8.202 8.202 8.504 -0.302 RESID 16 (S): N 123.697 123.697 124.753 -1.056 RESID 16 (S): C 174.298 174.298 174.045 0.253 RESID 16 (S): CA 55.836 55.836 56.932 -1.096 RESID 16 (S): CB 63.057 63.057 62.883 0.174 RESID 16 (S): H 8.384 8.384 8.550 -0.166 RESID 17 (P): C 178.827 178.827 178.247 0.580 RESID 17 (P): CA 64.869 64.869 65.313 -0.444 RESID 17 (P): CB 31.142 31.142 31.938 -0.796 RESID 18 (R): N 116.504 116.504 116.922 -0.418 RESID 18 (R): C 179.351 179.351 178.717 0.634 RESID 18 (R): CA 58.833 58.833 59.061 -0.228 RESID 18 (R): CB 28.926 28.926 29.111 -0.185 RESID 18 (R): H 7.897 7.897 8.666 -0.769 RESID 19 (T): N 119.908 119.908 118.310 1.598 RESID 19 (T): C 175.817 175.817 176.473 -0.656 RESID 19 (T): CA 65.762 65.762 66.870 -1.108 RESID 19 (T): CB 67.762 67.762 68.413 -0.651 RESID 19 (T): H 7.618 7.618 7.324 0.294 RESID 20 (L): N 121.346 121.346 123.170 -1.824 RESID 20 (L): C 178.591 178.591 178.353 0.238 RESID 20 (L): CA 57.830 57.830 58.323 -0.493 RESID 20 (L): CB 40.426 40.426 41.814 -1.388 RESID 20 (L): H 7.956 7.956 8.507 -0.551 RESID 21 (N): N 116.331 116.331 117.599 -1.268 RESID 21 (N): C 177.526 177.526 177.667 -0.141 RESID 21 (N): CA 55.679 55.679 56.033 -0.354 RESID 21 (N): CB 37.657 37.657 38.221 -0.564 RESID 21 (N): H 8.517 8.517 8.347 0.170 RESID 22 (A): N 122.526 122.526 123.425 -0.899 RESID 22 (A): CA 54.428 54.428 55.203 -0.775 RESID 22 (A): CB 17.409 17.409 18.133 -0.724 RESID 22 (A): H 7.702 7.702 7.954 -0.252 RESID 23 (W): C 175.906 175.906 177.982 -2.076 RESID 23 (W): CA 58.122 58.122 59.967 -1.845 RESID 23 (W): CB 29.341 29.341 29.991 -0.650 RESID 24 (V): N 118.480 118.480 119.967 -1.487 RESID 24 (V): C 178.306 178.306 177.533 0.773 RESID 24 (V): CA 66.097 66.097 64.696 1.401 RESID 24 (V): CB 30.675 30.675 31.288 -0.614 RESID 24 (V): H 8.221 8.221 8.176 0.045 RESID 25 (K): N 118.035 118.035 120.680 -2.645 RESID 25 (K): C 178.704 178.704 178.696 0.008 RESID 25 (K): CA 58.386 58.386 59.313 -0.927 RESID 25 (K): CB 30.792 30.792 32.360 -1.568 RESID 25 (K): H 7.698 7.698 7.571 0.127 RESID 26 (V): C 177.469 177.469 178.039 -0.570 RESID 26 (V): CA 65.601 65.601 66.723 -1.122 RESID 27 (V): N 120.533 120.533 119.164 1.369 RESID 27 (V): C 179.017 179.017 178.100 0.917 RESID 27 (V): CA 65.302 65.302 66.139 -0.837 RESID 27 (V): CB 29.846 29.846 30.728 -0.882 RESID 27 (V): H 7.246 7.246 7.420 -0.174 RESID 28 (E): N 119.999 119.999 118.665 1.334 RESID 28 (E): C 178.548 178.548 179.332 -0.784 RESID 28 (E): CA 58.829 58.829 59.338 -0.509 RESID 28 (E): CB 28.996 28.996 29.426 -0.430 RESID 28 (E): H 8.163 8.163 7.553 0.610 RESID 29 (E): N 116.358 116.358 118.500 -2.142 RESID 29 (E): C 178.425 178.425 178.584 -0.159 RESID 29 (E): CA 58.042 58.042 58.018 0.024 RESID 29 (E): CB 29.953 29.953 30.211 -0.258 RESID 29 (E): H 8.002 8.002 8.040 -0.038 RESID 30 (K): N 115.943 115.943 119.929 -3.986 RESID 30 (K): C 176.723 176.723 175.959 0.764 RESID 30 (K): CA 54.979 54.979 53.975 1.004 RESID 30 (K): CB 31.428 31.428 30.373 1.055 RESID 30 (K): H 8.310 8.310 8.272 0.038 RESID 31 (A): N 123.665 123.665 123.309 0.356 RESID 31 (A): C 174.015 174.015 176.702 -2.687 RESID 31 (A): CA 52.642 52.642 54.462 -1.819 RESID 31 (A): CB 16.588 16.588 18.519 -1.931 RESID 31 (A): H 7.781 7.781 7.284 0.497 RESID 32 (F): N 113.862 113.862 116.896 -3.034 RESID 32 (F): C 174.661 174.661 174.383 0.278 RESID 32 (F): CA 57.609 57.609 55.963 1.646 RESID 32 (F): CB 36.578 36.578 38.061 -1.483 RESID 32 (F): H 7.179 7.179 8.087 -0.908 RESID 33 (S): N 114.864 114.864 117.650 -2.786 RESID 33 (S): C 173.330 173.330 174.519 -1.189 RESID 33 (S): CA 56.575 56.575 56.217 0.358 RESID 33 (S): CB 62.710 62.710 64.131 -1.421 RESID 33 (S): H 7.105 7.105 7.523 -0.418 RESID 34 (P): C 178.587 178.587 177.997 0.590 RESID 34 (P): CA 65.758 65.758 65.100 0.658 RESID 34 (P): CB 30.853 30.853 31.646 -0.793 RESID 35 (E): N 116.240 116.240 117.691 -1.451 RESID 35 (E): C 177.344 177.344 178.646 -1.302 RESID 35 (E): CA 58.325 58.325 58.701 -0.376 RESID 35 (E): CB 28.896 28.896 28.939 -0.043 RESID 35 (E): H 8.506 8.506 7.781 0.725 RESID 36 (V): N 117.206 117.206 119.883 -2.677 RESID 36 (V): C 176.812 176.812 177.716 -0.904 RESID 36 (V): CA 64.643 64.643 66.092 -1.449 RESID 36 (V): CB 30.708 30.708 31.677 -0.969 RESID 36 (V): H 8.179 8.179 7.920 0.259 RESID 37 (I): N 119.576 119.576 120.420 -0.844 RESID 37 (I): C 175.364 175.364 174.938 0.426 RESID 37 (I): CA 67.294 67.294 67.103 0.191 RESID 37 (I): CB 34.031 34.031 35.533 -1.502 RESID 37 (I): H 7.438 7.438 7.498 -0.060 RESID 38 (P): C 180.208 180.208 179.044 1.164 RESID 38 (P): CA 64.991 64.991 65.947 -0.956 RESID 38 (P): CB 29.647 29.647 31.584 -1.937 RESID 39 (M): N 116.413 116.413 116.567 -0.154 RESID 39 (M): C 177.328 177.328 178.341 -1.013 RESID 39 (M): CA 57.774 57.774 57.382 0.392 RESID 39 (M): CB 31.107 31.107 31.575 -0.468 RESID 39 (M): H 7.024 7.024 7.521 -0.497 RESID 40 (F): N 120.989 120.989 121.046 -0.057 RESID 40 (F): C 178.739 178.739 177.080 1.659 RESID 40 (F): CA 61.458 61.458 61.672 -0.214 RESID 40 (F): CB 37.571 37.571 38.767 -1.196 RESID 40 (F): H 8.736 8.736 8.936 -0.200 RESID 41 (S): N 114.834 114.834 115.548 -0.714 RESID 41 (S): C 175.784 175.784 176.276 -0.492 RESID 41 (S): CA 61.979 61.979 61.297 0.682 RESID 41 (S): H 8.329 8.329 8.093 0.236 RESID 42 (A): N 122.458 122.458 124.140 -1.682 RESID 42 (A): C 180.324 180.324 180.073 0.251 RESID 42 (A): CA 54.372 54.372 54.563 -0.191 RESID 42 (A): CB 17.418 17.418 18.791 -1.373 RESID 42 (A): H 7.710 7.710 7.507 0.203 RESID 44 (S): N 109.668 109.668 110.167 -0.499 RESID 44 (S): C 174.789 174.789 173.795 0.994 RESID 44 (S): CA 57.032 57.032 57.767 -0.735 RESID 44 (S): CB 62.801 62.801 62.898 -0.097 RESID 44 (S): H 7.079 7.079 7.296 -0.217 RESID 45 (E): N 125.622 125.622 122.823 2.799 RESID 45 (E): C 178.227 178.227 177.604 0.623 RESID 45 (E): CA 57.752 57.752 57.541 0.211 RESID 45 (E): CB 28.288 28.288 29.469 -1.181 RESID 45 (E): H 7.015 7.015 7.170 -0.155 RESID 46 (G): N 115.828 115.828 112.284 3.544 RESID 46 (G): C 174.318 174.318 173.761 0.557 RESID 46 (G): CA 45.438 45.438 45.284 0.154 RESID 46 (G): H 9.212 9.212 8.573 0.639 RESID 47 (A): N 120.284 120.284 124.598 -4.314 RESID 47 (A): C 178.457 178.457 177.249 1.208 RESID 47 (A): CA 52.699 52.699 51.987 0.712 RESID 47 (A): CB 19.291 19.291 19.337 -0.046 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.805 -6.356 RESID 48 (T): C 174.625 174.625 174.512 0.113 RESID 48 (T): CA 59.499 59.499 59.638 -0.139 RESID 48 (T): CB 68.913 68.913 68.653 0.260 RESID 48 (T): H 8.718 8.718 8.054 0.664 RESID 49 (P): C 176.943 176.943 178.492 -1.549 RESID 49 (P): CA 66.751 66.751 66.244 0.507 RESID 49 (P): CB 29.736 29.736 31.566 -1.830 RESID 50 (Q): N 116.424 116.424 117.341 -0.917 RESID 50 (Q): C 178.919 178.919 177.808 1.111 RESID 50 (Q): CA 59.693 59.693 58.979 0.714 RESID 50 (Q): CB 28.084 28.084 28.019 0.065 RESID 50 (Q): H 8.342 8.342 8.232 0.110 RESID 51 (D): N 120.826 120.826 120.554 0.272 RESID 51 (D): C 178.224 178.224 179.055 -0.831 RESID 51 (D): CA 57.228 57.228 57.275 -0.047 RESID 51 (D): CB 40.617 40.617 40.411 0.206 RESID 51 (D): H 7.919 7.919 7.629 0.290 RESID 52 (L): N 120.317 120.317 119.691 0.626 RESID 52 (L): C 178.982 178.982 178.835 0.147 RESID 52 (L): CA 57.690 57.690 58.085 -0.395 RESID 52 (L): CB 39.442 39.442 41.685 -2.243 RESID 52 (L): H 8.039 8.039 8.297 -0.258 RESID 53 (N): N 118.163 118.163 117.420 0.743 RESID 53 (N): C 178.149 178.149 177.420 0.729 RESID 53 (N): CA 56.040 56.040 56.619 -0.579 RESID 53 (N): CB 36.716 36.716 38.908 -2.192 RESID 53 (N): H 8.595 8.595 8.396 0.199 RESID 54 (T): N 120.183 120.183 118.080 2.103 RESID 54 (T): C 177.093 177.093 176.551 0.542 RESID 54 (T): CA 66.747 66.747 66.855 -0.108 RESID 54 (T): CB 67.605 67.605 68.632 -1.027 RESID 54 (T): H 8.362 8.362 8.060 0.302 RESID 55 (M): N 120.374 120.374 119.319 1.055 RESID 55 (M): C 179.477 179.477 178.858 0.619 RESID 55 (M): CA 59.922 59.922 57.983 1.939 RESID 55 (M): CB 32.091 32.091 31.745 0.346 RESID 55 (M): H 7.905 7.905 7.889 0.016 RESID 56 (L): N 121.034 121.034 119.882 1.152 RESID 56 (L): C 178.977 178.977 179.615 -0.638 RESID 56 (L): CA 57.690 57.690 57.463 0.227 RESID 56 (L): CB 40.223 40.223 41.423 -1.200 RESID 56 (L): H 8.525 8.525 8.037 0.488 RESID 57 (N): N 116.447 116.447 117.750 -1.303 RESID 57 (N): C 177.102 177.102 177.884 -0.782 RESID 57 (N): CA 54.773 54.773 55.965 -1.192 RESID 57 (N): CB 37.490 37.490 38.355 -0.865 RESID 57 (N): H 8.375 8.375 8.609 -0.234 RESID 58 (T): N 111.724 111.724 115.368 -3.644 RESID 58 (T): C 174.958 174.958 175.773 -0.815 RESID 58 (T): CA 63.653 63.653 65.783 -2.130 RESID 58 (T): CB 68.986 68.986 69.297 -0.311 RESID 58 (T): H 7.483 7.483 7.777 -0.294 RESID 59 (V): N 120.153 120.153 115.304 4.849 RESID 59 (V): C 175.994 175.994 176.545 -0.551 RESID 59 (V): CA 62.564 62.564 60.481 2.083 RESID 59 (V): CB 30.523 30.523 30.977 -0.454 RESID 59 (V): H 7.307 7.307 7.607 -0.300 RESID 60 (G): N 113.309 113.309 111.026 2.283 RESID 60 (G): C 174.472 174.472 175.216 -0.744 RESID 60 (G): CA 44.892 44.892 47.284 -2.392 RESID 60 (G): H 8.197 8.197 7.489 0.708 RESID 61 (G): N 108.981 108.981 107.936 1.045 RESID 61 (G): C 173.931 173.931 175.344 -1.413 RESID 61 (G): CA 44.938 44.938 45.852 -0.914 RESID 61 (G): H 8.205 8.205 8.260 -0.055 RESID 62 (H): N 119.423 119.423 123.211 -3.788 RESID 62 (H): CA 55.375 55.375 55.607 -0.232 RESID 62 (H): CB 28.338 28.338 27.902 0.436 RESID 62 (H): H 8.249 8.249 7.616 0.633 RESID 63 (Q): N 120.112 120.112 124.428 -4.316 RESID 63 (Q): C 178.619 178.619 176.962 1.657 RESID 63 (Q): CA 60.016 60.016 59.277 0.739 RESID 63 (Q): CB 27.470 27.470 28.640 -1.170 RESID 63 (Q): H 8.312 8.312 7.984 0.328 RESID 64 (A): N 122.070 122.070 123.548 -1.478 RESID 64 (A): C 180.645 180.645 179.062 1.583 RESID 64 (A): CA 54.363 54.363 54.554 -0.191 RESID 64 (A): CB 16.830 16.830 17.962 -1.132 RESID 64 (A): H 8.646 8.646 8.477 0.169 RESID 65 (A): N 122.101 122.101 120.531 1.570 RESID 65 (A): C 179.165 179.165 178.926 0.239 RESID 65 (A): CA 54.323 54.323 54.788 -0.465 RESID 65 (A): CB 17.403 17.403 18.390 -0.987 RESID 65 (A): H 7.938 7.938 8.018 -0.080 RESID 66 (M): N 115.922 115.922 118.984 -3.062 RESID 66 (M): C 179.437 179.437 178.081 1.356 RESID 66 (M): CA 56.210 56.210 59.032 -2.822 RESID 66 (M): CB 29.680 29.680 32.593 -2.913 RESID 66 (M): H 8.328 8.328 8.520 -0.192 RESID 67 (Q): N 120.598 120.598 119.600 0.998 RESID 67 (Q): C 178.374 178.374 178.465 -0.091 RESID 67 (Q): CA 58.420 58.420 59.175 -0.755 RESID 67 (Q): CB 26.882 26.882 28.674 -1.792 RESID 67 (Q): H 8.174 8.174 8.153 0.021 RESID 68 (M): N 119.693 119.693 118.265 1.428 RESID 68 (M): C 179.669 179.669 179.065 0.604 RESID 68 (M): CA 58.406 58.406 57.528 0.878 RESID 68 (M): CB 31.717 31.717 32.012 -0.295 RESID 68 (M): H 7.557 7.557 7.739 -0.182 RESID 69 (L): N 123.248 123.248 120.032 3.216 RESID 69 (L): C 178.454 178.454 178.938 -0.484 RESID 69 (L): CA 58.521 58.521 58.024 0.497 RESID 69 (L): CB 40.712 40.712 41.160 -0.448 RESID 69 (L): H 8.287 8.287 8.488 -0.201 RESID 70 (K): N 119.528 119.528 120.421 -0.893 RESID 70 (K): C 178.891 178.891 178.701 0.190 RESID 70 (K): CA 59.369 59.369 60.356 -0.987 RESID 70 (K): CB 30.800 30.800 32.319 -1.519 RESID 70 (K): H 8.306 8.306 8.397 -0.091 RESID 71 (E): N 119.059 119.059 117.975 1.084 RESID 71 (E): C 179.464 179.464 179.340 0.124 RESID 71 (E): CA 59.103 59.103 59.395 -0.292 RESID 71 (E): CB 28.395 28.395 29.556 -1.161 RESID 71 (E): H 8.163 8.163 7.965 0.198 RESID 72 (T): N 117.976 117.976 117.086 0.890 RESID 72 (T): C 175.916 175.916 176.291 -0.375 RESID 72 (T): CA 66.907 66.907 66.980 -0.073 RESID 72 (T): CB 68.163 68.163 68.473 -0.310 RESID 72 (T): H 7.794 7.794 7.749 0.045 RESID 73 (I): N 122.293 122.293 121.567 0.726 RESID 73 (I): C 176.844 176.844 177.518 -0.674 RESID 73 (I): CA 65.347 65.347 65.058 0.289 RESID 73 (I): CB 37.020 37.020 37.883 -0.863 RESID 73 (I): H 8.260 8.260 8.550 -0.290 RESID 74 (N): N 116.956 116.956 117.732 -0.776 RESID 74 (N): C 178.642 178.642 177.619 1.023 RESID 74 (N): CA 55.588 55.588 56.379 -0.791 RESID 74 (N): CB 37.023 37.023 38.325 -1.302 RESID 74 (N): H 8.165 8.165 8.504 -0.339 RESID 75 (E): N 122.128 122.128 120.180 1.948 RESID 75 (E): C 179.549 179.549 178.917 0.632 RESID 75 (E): CA 58.896 58.896 59.213 -0.317 RESID 75 (E): CB 28.408 28.408 29.332 -0.924 RESID 75 (E): H 7.915 7.915 7.870 0.045 RESID 76 (E): N 120.857 120.857 119.333 1.524 RESID 76 (E): C 179.419 179.419 178.529 0.890 RESID 76 (E): CA 57.647 57.647 58.411 -0.764 RESID 76 (E): CB 26.078 26.078 28.424 -2.346 RESID 76 (E): H 8.090 8.090 8.123 -0.033 RESID 77 (A): N 124.318 124.318 121.283 3.035 RESID 77 (A): C 178.886 178.886 179.570 -0.684 RESID 77 (A): CA 54.437 54.437 54.865 -0.428 RESID 77 (A): CB 16.640 16.640 17.980 -1.340 RESID 77 (A): H 8.246 8.246 7.931 0.315 RESID 78 (A): N 119.667 119.667 120.530 -0.863 RESID 78 (A): C 181.374 181.374 179.258 2.116 RESID 78 (A): CA 54.261 54.261 55.114 -0.853 RESID 78 (A): CB 16.777 16.777 18.211 -1.434 RESID 78 (A): H 7.439 7.439 7.689 -0.250 RESID 79 (E): N 121.472 121.472 119.712 1.760 RESID 79 (E): C 178.435 178.435 178.308 0.127 RESID 79 (E): CA 58.099 58.099 58.838 -0.739 RESID 79 (E): CB 28.086 28.086 29.794 -1.708 RESID 79 (E): H 7.696 7.696 7.594 0.102 RESID 80 (W): N 121.572 121.572 121.951 -0.379 RESID 80 (W): C 179.617 179.617 178.126 1.491 RESID 80 (W): CA 61.361 61.361 60.584 0.777 RESID 80 (W): CB 28.839 28.839 29.629 -0.790 RESID 80 (W): H 8.413 8.413 8.692 -0.279 RESID 81 (D): N 120.002 120.002 118.869 1.133 RESID 81 (D): C 178.558 178.558 178.413 0.145 RESID 81 (D): CA 57.136 57.136 56.882 0.254 RESID 81 (D): CB 38.951 38.951 40.434 -1.483 RESID 81 (D): H 8.161 8.161 8.123 0.038 RESID 82 (R): N 121.010 121.010 118.511 2.499 RESID 82 (R): C 178.218 178.218 178.521 -0.303 RESID 82 (R): CA 58.773 58.773 58.606 0.167 RESID 82 (R): CB 29.605 29.605 30.274 -0.669 RESID 82 (R): H 7.766 7.766 7.401 0.365 RESID 83 (L): N 117.107 117.107 117.357 -0.250 RESID 83 (L): C 176.303 176.303 176.787 -0.484 RESID 83 (L): CA 54.728 54.728 56.456 -1.728 RESID 83 (L): CB 41.570 41.570 42.482 -0.912 RESID 83 (L): H 7.525 7.525 7.747 -0.222 RESID 84 (H): N 117.358 117.358 115.468 1.890 RESID 84 (H): CA 52.667 52.667 52.656 0.011 RESID 84 (H): CB 26.492 26.492 28.672 -2.180 RESID 84 (H): H 7.603 7.603 7.868 -0.265 RESID 85 (P): C 177.121 177.121 176.660 0.461 RESID 85 (P): CA 62.693 62.693 62.500 0.193 RESID 85 (P): CB 30.970 30.970 32.295 -1.325 RESID 86 (V): N 121.059 121.059 123.290 -2.231 RESID 86 (V): C 176.303 176.303 175.538 0.765 RESID 86 (V): CA 61.702 61.702 63.209 -1.507 RESID 86 (V): CB 31.957 31.957 32.285 -0.328 RESID 86 (V): H 8.126 8.126 8.283 -0.157 RESID 87 (H): N 125.415 125.415 125.837 -0.422 RESID 87 (H): CA 55.425 55.425 55.118 0.307 RESID 87 (H): CB 29.192 29.192 30.673 -1.481 RESID 87 (H): H 8.746 8.746 8.524 0.222 RESID 88 (A): N 127.648 127.648 128.441 -0.793 RESID 88 (A): C 177.480 177.480 177.885 -0.405 RESID 88 (A): CA 51.855 51.855 52.560 -0.705 RESID 88 (A): CB 18.400 18.400 19.519 -1.119 RESID 88 (A): H 8.377 8.377 8.447 -0.070 RESID 89 (G): N 109.302 109.302 109.310 -0.008 RESID 89 (G): C 171.236 171.236 172.943 -1.707 RESID 89 (G): CA 43.948 43.948 44.033 -0.085 RESID 89 (G): H 7.929 7.929 8.250 -0.321 RESID 90 (P): C 176.953 176.953 176.359 0.594 RESID 90 (P): CA 62.511 62.511 62.455 0.056 RESID 90 (P): CB 31.228 31.228 32.427 -1.199 RESID 91 (I): N 122.181 122.181 122.103 0.078 RESID 91 (I): C 175.776 175.776 176.108 -0.332 RESID 91 (I): CA 59.711 59.711 59.750 -0.039 RESID 91 (I): CB 37.679 37.679 37.862 -0.183 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.567 0.179 RESID 92 (A): C 175.049 175.049 176.951 -1.902 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.173 0.992 RESID 93 (P): CA 63.580 63.580 64.478 -0.897 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.691 8.584 RESID 94 (G): C 174.269 174.269 173.930 0.339 RESID 94 (G): CA 44.895 44.895 44.948 -0.053 RESID 94 (G): H 8.610 8.610 8.146 0.464 RESID 95 (Q): N 120.052 120.052 118.500 1.552 RESID 95 (Q): C 175.195 175.195 175.148 0.047 RESID 95 (Q): CA 54.175 54.175 54.173 0.002 RESID 95 (Q): CB 28.925 28.925 31.199 -2.274 RESID 95 (Q): H 7.785 7.785 7.897 -0.112 RESID 96 (M): N 121.572 121.572 120.476 1.096 RESID 96 (M): C 176.072 176.072 175.419 0.653 RESID 96 (M): CA 54.297 54.297 53.961 0.336 RESID 96 (M): CB 33.491 33.491 34.969 -1.478 RESID 96 (M): H 8.414 8.414 8.379 0.035 RESID 97 (R): N 123.907 123.907 126.250 -2.343 RESID 97 (R): C 174.875 174.875 175.524 -0.649 RESID 97 (R): CA 54.851 54.851 56.452 -1.601 RESID 97 (R): CB 29.102 29.102 30.822 -1.720 RESID 97 (R): H 8.664 8.664 8.478 0.186 RESID 98 (E): N 123.482 123.482 124.169 -0.687 RESID 98 (E): C 174.698 174.698 175.776 -1.078 RESID 98 (E): CA 53.830 53.830 55.263 -1.433 RESID 98 (E): CB 28.870 28.870 29.831 -0.961 RESID 98 (E): H 8.642 8.642 8.847 -0.205 RESID 99 (P): C 177.311 177.311 176.080 1.231 RESID 99 (P): CA 62.255 62.255 62.000 0.255 RESID 100 (R): N 122.208 122.208 121.476 0.732 RESID 100 (R): C 178.541 178.541 178.272 0.269 RESID 100 (R): CA 52.801 52.801 54.905 -2.104 RESID 100 (R): CB 29.642 29.642 32.648 -3.006 RESID 100 (R): H 9.697 9.697 8.623 1.074 RESID 101 (G): N 117.170 117.170 108.718 8.452 RESID 101 (G): C 176.082 176.082 176.052 0.030 RESID 101 (G): CA 48.020 48.020 47.519 0.501 RESID 101 (G): H 11.573 11.573 9.274 2.299 RESID 102 (S): N 115.094 115.094 115.588 -0.494 RESID 102 (S): C 176.937 176.937 175.912 1.025 RESID 102 (S): CA 60.434 60.434 61.266 -0.832 RESID 102 (S): CB 61.273 61.273 62.206 -0.933 RESID 102 (S): H 9.196 9.196 8.420 0.776 RESID 103 (D): N 123.328 123.328 123.753 -0.425 RESID 103 (D): C 179.792 179.792 178.110 1.682 RESID 103 (D): CA 56.436 56.436 57.106 -0.670 RESID 103 (D): CB 40.620 40.620 40.381 0.239 RESID 103 (D): H 7.310 7.310 7.343 -0.033 RESID 104 (I): N 126.102 126.102 119.022 7.080 RESID 104 (I): C 172.720 172.720 176.510 -3.790 RESID 104 (I): CA 65.307 65.307 64.001 1.306 RESID 104 (I): CB 35.733 35.733 37.431 -1.698 RESID 104 (I): H 7.372 7.372 7.447 -0.075 RESID 105 (A): N 112.554 112.554 118.237 -5.683 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.626 -1.526 RESID 105 (A): CB 17.583 17.583 19.124 -1.541 RESID 105 (A): H 6.904 6.904 7.542 -0.638 RESID 106 (G): N 102.538 102.538 106.751 -4.213 RESID 106 (G): C 173.806 173.806 175.457 -1.651 RESID 106 (G): CA 44.927 44.927 45.833 -0.906 RESID 106 (G): H 6.898 6.898 7.346 -0.448 RESID 107 (T): N 113.544 113.544 115.407 -1.863 RESID 107 (T): C 177.016 177.016 175.825 1.191 RESID 107 (T): CA 63.516 63.516 65.192 -1.676 RESID 107 (T): CB 68.163 68.163 68.885 -0.722 RESID 107 (T): H 8.163 8.163 7.834 0.329 RESID 108 (T): N 106.573 106.573 111.857 -5.284 RESID 108 (T): C 173.268 173.268 174.102 -0.834 RESID 108 (T): CA 60.605 60.605 61.599 -0.994 RESID 108 (T): CB 68.841 68.841 69.850 -1.009 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.124 -4.588 RESID 109 (S): C 174.094 174.094 173.495 0.599 RESID 109 (S): CA 53.701 53.701 56.744 -3.043 RESID 109 (S): CB 65.895 65.895 65.087 0.808 RESID 109 (S): H 7.060 7.060 7.797 -0.737 RESID 110 (T): N 113.004 113.004 114.718 -1.714 RESID 110 (T): C 175.876 175.876 175.543 0.333 RESID 110 (T): CA 59.162 59.162 60.618 -1.456 RESID 110 (T): CB 70.769 70.769 70.216 0.553 RESID 110 (T): H 8.787 8.787 8.393 0.394 RESID 111 (L): N 122.967 122.967 123.024 -0.057 RESID 111 (L): C 178.174 178.174 178.179 -0.005 RESID 111 (L): CA 56.860 56.860 58.069 -1.210 RESID 111 (L): CB 39.984 39.984 41.193 -1.209 RESID 111 (L): H 8.741 8.741 8.511 0.230 RESID 112 (Q): N 116.024 116.024 116.638 -0.614 RESID 112 (Q): C 179.694 179.694 178.784 0.910 RESID 112 (Q): CA 59.104 59.104 59.207 -0.103 RESID 112 (Q): CB 26.831 26.831 27.760 -0.929 RESID 112 (Q): H 8.081 8.081 8.709 -0.628 RESID 113 (E): N 121.141 121.141 119.684 1.457 RESID 113 (E): C 177.759 177.759 179.040 -1.281 RESID 113 (E): CA 58.358 58.358 59.310 -0.952 RESID 113 (E): CB 28.283 28.283 29.068 -0.785 RESID 113 (E): H 7.593 7.593 7.667 -0.074 RESID 114 (Q): N 118.198 118.198 119.384 -1.186 RESID 114 (Q): C 178.242 178.242 178.652 -0.410 RESID 114 (Q): CA 59.583 59.583 59.458 0.125 RESID 114 (Q): CB 26.944 26.944 28.954 -2.010 RESID 114 (Q): H 7.933 7.933 8.172 -0.239 RESID 115 (I): N 118.448 118.448 120.037 -1.589 RESID 115 (I): C 179.560 179.560 178.171 1.389 RESID 115 (I): CA 65.155 65.155 64.964 0.191 RESID 115 (I): CB 37.279 37.279 37.738 -0.459 RESID 115 (I): H 8.568 8.568 8.654 -0.086 RESID 116 (G): N 111.302 111.302 108.233 3.069 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.826 -0.055 RESID 116 (G): H 8.091 8.091 8.127 -0.036 RESID 117 (W): N 121.876 121.876 121.041 0.835 RESID 117 (W): C 178.942 178.942 178.210 0.732 RESID 117 (W): CA 61.621 61.621 58.722 2.899 RESID 117 (W): CB 26.857 26.857 29.509 -2.652 RESID 117 (W): H 8.199 8.199 7.828 0.371 RESID 118 (M): N 116.528 116.528 118.073 -1.545 RESID 118 (M): C 177.384 177.384 177.445 -0.061 RESID 118 (M): CA 59.275 59.275 57.720 1.555 RESID 118 (M): CB 33.959 33.959 32.365 1.594 RESID 118 (M): H 8.442 8.442 8.295 0.147 RESID 119 (T): N 105.036 105.036 113.307 -8.271 RESID 119 (T): C 173.698 173.698 174.644 -0.946 RESID 119 (T): CA 60.667 60.667 61.237 -0.570 RESID 119 (T): CB 69.513 69.513 69.211 0.302 RESID 119 (T): H 7.840 7.840 7.850 -0.010 RESID 120 (H): N 123.828 123.828 121.542 2.286 RESID 120 (H): CA 56.865 56.865 56.968 -0.103 RESID 120 (H): CB 28.064 28.064 31.042 -2.978 RESID 120 (H): H 7.160 7.160 7.750 -0.590 RESID 121 (N): N 119.862 119.862 120.545 -0.683 RESID 121 (N): C 172.676 172.676 173.965 -1.289 RESID 121 (N): CA 48.832 48.832 51.241 -2.409 RESID 121 (N): CB 39.097 39.097 38.435 0.662 RESID 121 (N): H 7.310 7.310 7.770 -0.460 RESID 123 (P): C 177.534 177.534 176.319 1.215 RESID 123 (P): CA 63.741 63.741 63.259 0.482 RESID 123 (P): CB 31.775 31.775 32.222 -0.447 RESID 124 (I): N 122.925 122.925 122.233 0.692 RESID 124 (I): C 176.283 176.283 174.733 1.550 RESID 124 (I): CA 58.730 58.730 58.179 0.551 RESID 124 (I): CB 37.233 37.233 38.374 -1.141 RESID 124 (I): H 8.174 8.174 8.567 -0.393 RESID 125 (P): C 176.868 176.868 177.365 -0.497 RESID 125 (P): CA 62.385 62.385 62.027 0.358 RESID 125 (P): CB 27.782 27.782 29.775 -1.993 RESID 126 (V): N 116.272 116.272 118.849 -2.577 RESID 126 (V): C 176.584 176.584 177.229 -0.645 RESID 126 (V): CA 65.369 65.369 65.778 -0.409 RESID 126 (V): CB 29.835 29.835 30.747 -0.912 RESID 126 (V): H 8.968 8.968 8.034 0.934 RESID 127 (G): N 106.453 106.453 108.357 -1.904 RESID 127 (G): C 174.703 174.703 175.790 -1.087 RESID 127 (G): CA 46.759 46.759 47.272 -0.513 RESID 127 (G): H 7.649 7.649 8.561 -0.912 RESID 128 (E): N 121.659 121.659 121.888 -0.229 RESID 128 (E): C 179.564 179.564 178.793 0.771 RESID 128 (E): CA 57.803 57.803 59.182 -1.379 RESID 128 (E): CB 28.427 28.427 29.407 -0.980 RESID 128 (E): H 7.491 7.491 7.467 0.024 RESID 129 (I): N 121.519 121.519 119.939 1.580 RESID 129 (I): C 176.160 176.160 177.525 -1.365 RESID 129 (I): CA 64.796 64.796 63.291 1.505 RESID 129 (I): CB 37.048 37.048 36.445 0.603 RESID 129 (I): H 7.994 7.994 8.047 -0.053 RESID 130 (Y): N 117.160 117.160 120.083 -2.923 RESID 130 (Y): C 178.253 178.253 177.348 0.905 RESID 130 (Y): CA 55.169 55.169 60.265 -5.096 RESID 130 (Y): CB 35.832 35.832 37.780 -1.948 RESID 130 (Y): H 7.161 7.161 7.698 -0.537 RESID 131 (K): N 116.788 116.788 119.317 -2.529 RESID 131 (K): C 177.725 177.725 178.834 -1.109 RESID 131 (K): CA 59.987 59.987 59.816 0.171 RESID 131 (K): CB 31.065 31.065 32.138 -1.073 RESID 131 (K): H 7.892 7.892 7.830 0.062 RESID 132 (R): N 118.026 118.026 118.874 -0.848 RESID 132 (R): C 179.174 179.174 179.020 0.154 RESID 132 (R): CA 59.443 59.443 59.464 -0.021 RESID 132 (R): CB 28.352 28.352 29.941 -1.589 RESID 132 (R): H 7.443 7.443 7.842 -0.399 RESID 133 (W): N 122.221 122.221 119.260 2.961 RESID 133 (W): C 178.412 178.412 178.840 -0.428 RESID 133 (W): CA 57.964 57.964 58.882 -0.918 RESID 133 (W): CB 28.473 28.473 28.404 0.069 RESID 133 (W): H 7.838 7.838 7.564 0.274 RESID 134 (I): N 119.651 119.651 119.999 -0.348 RESID 134 (I): C 178.206 178.206 178.268 -0.062 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.462 -0.563 RESID 134 (I): H 8.356 8.356 7.912 0.444 RESID 135 (I): N 121.563 121.563 120.210 1.353 RESID 135 (I): C 178.458 178.458 178.062 0.396 RESID 135 (I): CA 65.746 65.746 65.529 0.217 RESID 135 (I): CB 36.587 36.587 37.648 -1.062 RESID 135 (I): H 8.721 8.721 8.099 0.622 RESID 136 (L): N 122.910 122.910 120.266 2.644 RESID 136 (L): C 180.667 180.667 179.260 1.407 RESID 136 (L): CA 58.362 58.362 58.777 -0.415 RESID 136 (L): CB 40.278 40.278 41.138 -0.860 RESID 136 (L): H 8.195 8.195 8.259 -0.064 RESID 137 (G): N 108.300 108.300 107.307 0.993 RESID 137 (G): C 175.559 175.559 176.270 -0.711 RESID 137 (G): CA 47.114 47.114 47.092 0.022 RESID 137 (G): H 8.104 8.104 8.078 0.026 RESID 138 (L): N 123.101 123.101 123.338 -0.237 RESID 138 (L): C 178.850 178.850 178.443 0.407 RESID 138 (L): CA 57.568 57.568 57.013 0.555 RESID 138 (L): CB 40.986 40.986 40.929 0.057 RESID 138 (L): H 9.333 9.333 8.268 1.065 RESID 139 (N): N 117.852 117.852 117.949 -0.097 RESID 139 (N): C 177.742 177.742 177.640 0.102 RESID 139 (N): CA 56.533 56.533 56.450 0.083 RESID 139 (N): CB 38.540 38.540 38.197 0.343 RESID 139 (N): H 8.600 8.600 8.313 0.287 RESID 140 (K): N 119.693 119.693 120.577 -0.884 RESID 140 (K): C 178.941 178.941 179.106 -0.165 RESID 140 (K): CA 59.532 59.532 59.400 0.132 RESID 140 (K): CB 31.590 31.590 32.378 -0.788 RESID 140 (K): H 7.498 7.498 7.537 -0.039 RESID 141 (I): N 120.496 120.496 119.681 0.815 RESID 141 (I): C 178.242 178.242 177.788 0.454 RESID 141 (I): CA 64.715 64.715 65.268 -0.553 RESID 141 (I): CB 37.361 37.361 38.062 -0.701 RESID 141 (I): H 7.830 7.830 7.875 -0.045 RESID 142 (V): N 118.907 118.907 118.978 -0.071 RESID 142 (V): C 178.837 178.837 177.702 1.135 RESID 142 (V): CA 65.073 65.073 65.434 -0.361 RESID 142 (V): CB 30.815 30.815 31.215 -0.400 RESID 142 (V): H 8.405 8.405 8.225 0.180 RESID 143 (R): N 118.053 118.053 118.732 -0.679 RESID 143 (R): C 177.905 177.905 178.854 -0.949 RESID 143 (R): CA 57.985 57.985 58.221 -0.236 RESID 143 (R): CB 29.022 29.022 29.797 -0.775 RESID 143 (R): H 7.497 7.497 8.056 -0.559 RESID 144 (M): N 117.938 117.938 119.949 -2.011 RESID 144 (M): C 177.038 177.038 177.736 -0.698 RESID 144 (M): CA 57.002 57.002 57.060 -0.058 RESID 144 (M): CB 31.937 31.937 32.389 -0.452 RESID 144 (M): H 7.794 7.794 7.851 -0.057 RESID 145 (Y): N 117.996 117.996 118.590 -0.594 RESID 145 (Y): C 175.823 175.823 175.254 0.569 RESID 145 (Y): CA 58.392 58.392 58.973 -0.581 RESID 145 (Y): CB 38.055 38.055 37.745 0.311 RESID 145 (Y): H 7.957 7.957 8.195 -0.238 RESID 146 (S): N 117.703 117.703 115.497 2.206 RESID 146 (S): CA 55.843 55.843 55.487 0.356 RESID 146 (S): CB 62.819 62.819 64.451 -1.632 RESID 146 (S): H 7.816 7.816 7.720 0.096 RESID 147 (P): C 177.307 177.307 176.791 0.516 RESID 147 (P): CA 62.982 62.982 62.805 0.177 RESID 147 (P): CB 31.105 31.105 32.441 -1.336 RESID 148 (T): N 114.189 114.189 113.994 0.195 RESID 148 (T): C 174.384 174.384 174.023 0.361 RESID 148 (T): CA 61.754 61.754 61.868 -0.114 RESID 148 (T): CB 69.126 69.126 69.021 0.105 RESID 148 (T): H 8.243 8.243 8.090 0.153 RESID 149 (S): N 118.039 118.039 116.151 1.888 RESID 149 (S): C 176.049 176.049 174.306 1.743 RESID 149 (S): CA 57.084 57.084 57.265 -0.181 RESID 149 (S): CB 63.773 63.773 64.657 -0.884 RESID 149 (S): H 8.209 8.209 8.084 0.125 RESID 150 (I): N 123.218 123.218 119.976 3.242 RESID 150 (I): C 175.838 175.838 176.074 -0.236 RESID 150 (I): CA 61.409 61.409 63.188 -1.779 RESID 150 (I): CB 37.304 37.304 37.627 -0.323 RESID 150 (I): H 8.462 8.462 8.687 -0.225 RESID 151 (L): N 120.025 120.025 120.890 -0.865 RESID 151 (L): C 177.716 177.716 177.588 0.128 RESID 151 (L): CA 56.064 56.064 57.312 -1.248 RESID 151 (L): CB 40.557 40.557 41.643 -1.086 RESID 151 (L): H 7.571 7.571 8.028 -0.457 RESID 152 (D): N 116.908 116.908 116.562 0.346 RESID 152 (D): C 175.895 175.895 175.476 0.419 RESID 152 (D): CA 53.746 53.746 53.445 0.301 RESID 152 (D): CB 41.286 41.286 40.752 0.534 RESID 152 (D): H 7.630 7.630 8.203 -0.573 RESID 153 (I): N 122.319 122.319 123.381 -1.062 RESID 153 (I): C 173.853 173.853 174.818 -0.965 RESID 153 (I): CA 59.638 59.638 60.996 -1.358 RESID 153 (I): CB 34.747 34.747 36.344 -1.597 RESID 153 (I): H 7.403 7.403 7.441 -0.038 RESID 154 (R): N 124.387 124.387 126.468 -2.081 RESID 154 (R): C 175.827 175.827 175.140 0.687 RESID 154 (R): CA 53.765 53.765 53.778 -0.013 RESID 154 (R): CB 31.680 31.680 32.621 -0.941 RESID 154 (R): H 8.139 8.139 7.843 0.296 RESID 155 (Q): N 127.249 127.249 125.482 1.767 RESID 155 (Q): C 177.138 177.138 176.291 0.847 RESID 155 (Q): CA 55.402 55.402 56.187 -0.785 RESID 155 (Q): CB 26.369 26.369 29.042 -2.673 RESID 155 (Q): H 7.672 7.672 7.682 -0.010 RESID 156 (G): N 116.938 116.938 113.590 3.348 RESID 156 (G): C 173.487 173.487 174.865 -1.378 RESID 156 (G): CA 44.636 44.636 43.392 1.244 RESID 156 (G): H 9.758 9.758 9.028 0.730 RESID 157 (P): C 177.032 177.032 177.490 -0.458 RESID 157 (P): CA 65.230 65.230 64.689 0.541 RESID 157 (P): CB 29.734 29.734 32.162 -2.428 RESID 158 (K): N 115.461 115.461 116.986 -1.525 RESID 158 (K): C 175.647 175.647 175.816 -0.169 RESID 158 (K): CA 53.583 53.583 55.265 -1.682 RESID 158 (K): CB 31.253 31.253 33.158 -1.905 RESID 158 (K): H 8.450 8.450 8.004 0.446 RESID 159 (E): N 126.095 126.095 121.468 4.627 RESID 159 (E): C 174.613 174.613 174.868 -0.255 RESID 159 (E): CA 53.043 53.043 53.674 -0.631 RESID 159 (E): CB 30.960 30.960 30.345 0.615 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.214 -0.233 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.772 3.515 RESID 161 (F): C 176.802 176.802 177.103 -0.301 RESID 161 (F): CA 62.535 62.535 61.734 0.801 RESID 161 (F): CB 38.448 38.448 39.807 -1.359 RESID 161 (F): H 9.394 9.394 9.122 0.272 RESID 162 (R): N 116.012 116.012 117.641 -1.629 RESID 162 (R): C 177.306 177.306 177.285 0.021 RESID 162 (R): CA 59.309 59.309 58.898 0.411 RESID 162 (R): CB 28.973 28.973 28.849 0.124 RESID 162 (R): H 8.971 8.971 8.371 0.600 RESID 163 (D): N 119.311 119.311 120.712 -1.401 RESID 163 (D): C 178.200 178.200 177.604 0.596 RESID 163 (D): CA 56.674 56.674 56.793 -0.119 RESID 163 (D): CB 39.404 39.404 40.785 -1.381 RESID 163 (D): H 6.904 6.904 7.751 -0.847 RESID 164 (Y): N 124.751 124.751 121.831 2.920 RESID 164 (Y): C 175.827 175.827 177.632 -1.805 RESID 164 (Y): CA 59.022 59.022 60.897 -1.875 RESID 164 (Y): CB 37.334 37.334 38.224 -0.889 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.962 1.489 RESID 165 (V): C 177.809 177.809 177.868 -0.059 RESID 165 (V): CA 65.890 65.890 66.815 -0.925 RESID 165 (V): CB 30.516 30.516 31.052 -0.536 RESID 165 (V): H 8.199 8.199 8.015 0.184 RESID 166 (D): N 117.911 117.911 119.648 -1.737 RESID 166 (D): C 178.810 178.810 178.738 0.072 RESID 166 (D): CA 57.211 57.211 57.373 -0.162 RESID 166 (D): CB 40.419 40.419 40.101 0.318 RESID 166 (D): H 7.436 7.436 7.787 -0.351 RESID 167 (R): N 119.417 119.417 120.354 -0.937 RESID 167 (R): C 178.956 178.956 178.251 0.705 RESID 167 (R): CA 59.500 59.500 58.569 0.931 RESID 167 (R): CB 29.748 29.748 29.660 0.088 RESID 167 (R): H 7.846 7.846 7.973 -0.127 RESID 168 (F): N 124.802 124.802 120.614 4.188 RESID 168 (F): C 177.173 177.173 177.081 0.092 RESID 168 (F): CA 61.738 61.738 62.193 -0.455 RESID 168 (F): CB 38.397 38.397 38.779 -0.382 RESID 168 (F): H 8.937 8.937 8.516 0.421 RESID 169 (Y): N 116.773 116.773 120.160 -3.387 RESID 169 (Y): C 178.933 178.933 177.477 1.456 RESID 169 (Y): CA 62.795 62.795 62.128 0.667 RESID 169 (Y): CB 36.463 36.463 38.502 -2.039 RESID 169 (Y): H 8.588 8.588 8.823 -0.235 RESID 170 (K): N 121.137 121.137 119.546 1.591 RESID 170 (K): C 179.460 179.460 178.995 0.465 RESID 170 (K): CA 59.469 59.469 59.991 -0.522 RESID 170 (K): CB 31.416 31.416 32.297 -0.881 RESID 170 (K): H 8.188 8.188 8.397 -0.209 RESID 171 (T): N 117.164 117.164 116.870 0.294 RESID 171 (T): C 175.757 175.757 176.341 -0.584 RESID 171 (T): CA 65.985 65.985 66.156 -0.171 RESID 171 (T): CB 67.866 67.866 68.808 -0.942 RESID 171 (T): H 7.593 7.593 7.865 -0.272 RESID 172 (L): N 122.652 122.652 121.759 0.893 RESID 172 (L): C 178.272 178.272 177.999 0.273 RESID 172 (L): CA 57.093 57.093 57.774 -0.681 RESID 172 (L): CB 41.061 41.061 41.621 -0.560 RESID 172 (L): H 7.822 7.822 7.984 -0.162 RESID 173 (R): N 116.836 116.836 119.104 -2.268 RESID 173 (R): C 177.861 177.861 177.887 -0.026 RESID 173 (R): CA 57.454 57.454 57.974 -0.520 RESID 173 (R): CB 28.836 28.836 29.510 -0.674 RESID 173 (R): H 7.868 7.868 7.923 -0.055 RESID 174 (A): N 122.072 122.072 120.316 1.756 RESID 174 (A): C 178.754 178.754 177.289 1.465 RESID 174 (A): CA 53.140 53.140 52.215 0.925 RESID 174 (A): CB 17.696 17.696 18.921 -1.225 RESID 174 (A): H 7.502 7.502 7.365 0.137 RESID 175 (E): N 118.608 118.608 119.556 -0.948 RESID 175 (E): CA 56.862 56.862 55.502 1.359 RESID 175 (E): CB 29.061 29.061 30.550 -1.489 RESID 175 (E): H 7.891 7.891 7.348 0.543 RESID 176 (Q): C 176.010 176.010 174.578 1.432 RESID 176 (Q): CA 55.871 55.871 55.199 0.672 RESID 176 (Q): CB 27.612 27.612 27.258 0.354 RESID 177 (A): N 123.211 123.211 126.095 -2.884 RESID 177 (A): C 177.935 177.935 175.975 1.960 RESID 177 (A): CA 52.492 52.492 51.097 1.395 RESID 177 (A): CB 18.267 18.267 20.940 -2.673 RESID 177 (A): H 7.910 7.910 7.915 -0.005 RESID 178 (S): N 114.405 114.405 114.702 -0.297 RESID 178 (S): C 174.829 174.829 176.166 -1.337 RESID 178 (S): CA 57.818 57.818 57.590 0.228 RESID 178 (S): CB 63.324 63.324 64.079 -0.755 RESID 178 (S): H 8.050 8.050 8.172 -0.122 RESID 179 (Q): N 121.601 121.601 122.917 -1.316 RESID 179 (Q): CA 56.477 56.477 58.630 -2.153 RESID 179 (Q): CB 28.612 28.612 28.527 0.085 RESID 179 (Q): H 8.387 8.387 8.844 -0.457 RESID 182 (K): C 177.038 177.038 178.881 -1.843 RESID 183 (N): N 119.440 119.440 119.029 0.411 RESID 183 (N): C 175.535 175.535 177.402 -1.867 RESID 183 (N): CA 53.510 53.510 56.712 -3.202 RESID 183 (N): CB 38.063 38.063 38.249 -0.186 RESID 183 (N): H 8.361 8.361 8.372 -0.011 RESID 184 (A): N 123.874 123.874 122.601 1.273 RESID 184 (A): C 178.395 178.395 179.267 -0.872 RESID 184 (A): CA 53.252 53.252 54.819 -1.567 RESID 184 (A): CB 18.013 18.013 18.352 -0.338 RESID 184 (A): H 8.113 8.113 7.689 0.424 RESID 185 (A): N 122.374 122.374 121.336 1.038 RESID 185 (A): C 179.011 179.011 179.405 -0.394 RESID 185 (A): CA 52.991 52.991 55.403 -2.412 RESID 185 (A): CB 17.509 17.509 18.434 -0.925 RESID 185 (A): H 8.228 8.228 7.921 0.307 RESID 186 (T): N 114.868 114.868 113.412 1.456 RESID 186 (T): C 175.524 175.524 176.336 -0.812 RESID 186 (T): CA 64.805 64.805 67.038 -2.233 RESID 186 (T): CB 68.599 68.599 69.015 -0.416 RESID 186 (T): H 8.065 8.065 8.007 0.058 RESID 187 (E): N 120.429 120.429 118.175 2.254 RESID 187 (E): C 177.966 177.966 177.556 0.410 RESID 187 (E): CA 59.121 59.121 58.704 0.417 RESID 187 (E): CB 28.388 28.388 29.898 -1.510 RESID 187 (E): H 8.501 8.501 8.237 0.264 RESID 188 (T): N 113.138 113.138 113.052 0.086 RESID 188 (T): C 176.432 176.432 175.633 0.799 RESID 188 (T): CA 64.518 64.518 63.418 1.100 RESID 188 (T): CB 68.412 68.412 70.361 -1.948 RESID 188 (T): H 7.655 7.655 8.067 -0.412 RESID 189 (L): N 123.675 123.675 124.667 -0.992 RESID 189 (L): C 177.464 177.464 179.086 -1.622 RESID 189 (L): CA 57.020 57.020 58.157 -1.137 RESID 189 (L): CB 41.061 41.061 41.198 -0.137 RESID 189 (L): H 7.774 7.774 8.005 -0.231 RESID 190 (L): N 119.986 119.986 120.854 -0.868 RESID 190 (L): C 180.380 180.380 178.020 2.360 RESID 190 (L): CA 57.020 57.020 57.790 -0.770 RESID 190 (L): CB 40.622 40.622 41.183 -0.561 RESID 190 (L): H 7.555 7.555 7.716 -0.161 RESID 191 (V): N 117.204 117.204 115.533 1.671 RESID 191 (V): C 177.419 177.419 178.702 -1.283 RESID 191 (V): CA 65.633 65.633 65.954 -0.321 RESID 191 (V): CB 30.956 30.956 31.725 -0.769 RESID 191 (V): H 7.362 7.362 7.441 -0.079 RESID 192 (Q): N 117.410 117.410 119.661 -2.251 RESID 192 (Q): C 177.688 177.688 177.123 0.565 RESID 192 (Q): CA 58.390 58.390 59.040 -0.650 RESID 192 (Q): CB 27.993 27.993 28.931 -0.938 RESID 192 (Q): H 7.833 7.833 8.435 -0.602 RESID 193 (N): N 115.828 115.828 115.155 0.673 RESID 193 (N): C 174.885 174.885 173.961 0.924 RESID 193 (N): CA 52.412 52.412 52.969 -0.557 RESID 193 (N): CB 37.762 37.762 39.325 -1.563 RESID 193 (N): H 7.754 7.754 8.377 -0.623 RESID 194 (A): N 124.973 124.973 122.719 2.254 RESID 194 (A): C 175.707 175.707 176.119 -0.412 RESID 194 (A): CA 51.299 51.299 51.986 -0.687 RESID 194 (A): CB 17.899 17.899 19.643 -1.744 RESID 194 (A): H 7.223 7.223 7.526 -0.303 RESID 195 (N): N 119.681 119.681 117.733 1.948 RESID 195 (N): C 172.979 172.979 175.289 -2.310 RESID 195 (N): CA 50.977 50.977 51.705 -0.728 RESID 195 (N): CB 34.826 34.826 37.240 -2.414 RESID 195 (N): H 8.998 8.998 8.252 0.746 RESID 196 (P): C 178.957 178.957 178.122 0.835 RESID 196 (P): CA 66.313 66.313 66.254 0.059 RESID 196 (P): CB 31.188 31.188 31.769 -0.581 RESID 197 (D): N 115.972 115.972 116.892 -0.920 RESID 197 (D): C 179.114 179.114 178.619 0.495 RESID 197 (D): CA 56.882 56.882 56.570 0.312 RESID 197 (D): CB 40.323 40.323 40.355 -0.032 RESID 197 (D): H 7.626 7.626 8.616 -0.990 RESID 198 (C): N 116.920 116.920 119.864 -2.944 RESID 198 (C): C 176.548 176.548 176.075 0.473 RESID 198 (C): CA 63.112 63.112 61.748 1.364 RESID 198 (C): CB 27.065 27.065 28.288 -1.224 RESID 198 (C): H 8.484 8.484 9.125 -0.641 RESID 199 (K): N 122.047 122.047 120.824 1.223 RESID 199 (K): C 178.115 178.115 178.449 -0.334 RESID 199 (K): CA 60.964 60.964 60.072 0.892 RESID 199 (K): CB 31.374 31.374 32.306 -0.932 RESID 199 (K): H 9.403 9.403 8.543 0.860 RESID 200 (T): N 113.368 113.368 112.713 0.655 RESID 200 (T): C 176.421 176.421 176.543 -0.122 RESID 200 (T): CA 66.219 66.219 65.770 0.449 RESID 200 (T): CB 68.305 68.305 68.418 -0.113 RESID 200 (T): H 7.513 7.513 7.700 -0.187 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.969 -0.002 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.393 -1.221 RESID 202 (L): C 180.658 180.658 178.952 1.706 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.438 -0.451 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.572 0.792 RESID 203 (K): C 178.347 178.347 177.098 1.249 RESID 203 (K): CA 58.297 58.297 57.945 0.352 RESID 203 (K): CB 30.704 30.704 32.542 -1.838 RESID 203 (K): H 8.407 8.407 8.466 -0.059 RESID 204 (A): N 120.509 120.509 121.301 -0.792 RESID 204 (A): C 178.811 178.811 177.566 1.245 RESID 204 (A): CA 52.929 52.929 51.722 1.207 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.394 -0.318 RESID 205 (L): N 118.566 118.566 120.925 -2.359 RESID 205 (L): C 178.468 178.468 177.592 0.876 RESID 205 (L): CA 55.890 55.890 54.789 1.101 RESID 205 (L): CB 41.396 41.396 43.095 -1.699 RESID 205 (L): H 7.325 7.325 7.193 0.132 RESID 206 (G): N 104.977 104.977 107.969 -2.992 RESID 206 (G): C 171.732 171.732 174.771 -3.039 RESID 206 (G): CA 43.912 43.912 44.471 -0.560 RESID 206 (G): H 7.392 7.392 8.368 -0.976 RESID 207 (P): C 178.103 178.103 177.602 0.501 RESID 207 (P): CA 63.017 63.017 63.921 -0.904 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 106.998 2.992 RESID 208 (G): C 174.548 174.548 173.571 0.977 RESID 208 (G): CA 44.911 44.911 44.444 0.467 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 125.611 -1.940 RESID 209 (A): C 177.737 177.737 177.501 0.236 RESID 209 (A): CA 52.003 52.003 52.322 -0.319 RESID 209 (A): CB 18.649 18.649 19.497 -0.848 RESID 209 (A): H 7.060 7.060 7.804 -0.744 RESID 210 (T): N 113.573 113.573 114.121 -0.548 RESID 210 (T): C 175.876 175.876 175.935 -0.059 RESID 210 (T): CA 59.969 59.969 60.927 -0.958 RESID 210 (T): CB 70.921 70.921 70.652 0.269 RESID 210 (T): H 8.509 8.509 7.804 0.705 RESID 211 (L): N 122.818 122.818 124.579 -1.761 RESID 211 (L): C 179.156 179.156 178.543 0.613 RESID 211 (L): CA 57.717 57.717 58.480 -0.763 RESID 211 (L): CB 40.094 40.094 41.737 -1.643 RESID 211 (L): H 8.808 8.808 8.717 0.091 RESID 212 (E): N 117.954 117.954 118.786 -0.832 RESID 212 (E): C 179.562 179.562 178.725 0.837 RESID 212 (E): CA 59.912 59.912 59.846 0.065 RESID 212 (E): CB 28.175 28.175 29.322 -1.147 RESID 212 (E): H 8.486 8.486 8.827 -0.341 RESID 213 (E): N 120.923 120.923 119.263 1.660 RESID 213 (E): C 180.145 180.145 179.129 1.016 RESID 213 (E): CA 59.008 59.008 59.289 -0.281 RESID 213 (E): CB 28.702 28.702 29.613 -0.911 RESID 213 (E): H 7.686 7.686 7.596 0.090 RESID 214 (M): N 120.367 120.367 119.100 1.267 RESID 214 (M): C 177.479 177.479 178.391 -0.912 RESID 214 (M): CA 59.799 59.799 59.769 0.030 RESID 214 (M): CB 32.189 32.189 32.671 -0.482 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.231 -1.966 RESID 215 (M): C 179.727 179.727 178.166 1.561 RESID 215 (M): CA 58.940 58.940 58.639 0.301 RESID 215 (M): CB 31.807 31.807 32.035 -0.228 RESID 215 (M): H 8.680 8.680 8.425 0.255 RESID 216 (T): N 117.065 117.065 115.357 1.708 RESID 216 (T): C 176.723 176.723 177.187 -0.464 RESID 216 (T): CA 66.075 66.075 66.652 -0.577 RESID 216 (T): CB 68.120 68.120 68.428 -0.308 RESID 216 (T): H 8.238 8.238 7.963 0.275 RESID 217 (A): N 123.284 123.284 124.530 -1.246 RESID 217 (A): C 179.598 179.598 178.484 1.114 RESID 217 (A): CA 54.428 54.428 54.504 -0.076 RESID 217 (A): CB 18.026 18.026 18.479 -0.453 RESID 217 (A): H 7.900 7.900 8.108 -0.208 RESID 218 (C): N 111.318 111.318 116.287 -4.969 RESID 218 (C): C 175.569 175.569 173.918 1.651 RESID 218 (C): CA 59.945 59.945 58.425 1.520 RESID 218 (C): CB 27.627 27.627 28.244 -0.617 RESID 218 (C): H 7.318 7.318 7.682 -0.364 RESID 219 (Q): N 122.549 122.549 121.375 1.174 RESID 219 (Q): C 176.515 176.515 176.281 0.234 RESID 219 (Q): CA 57.863 57.863 57.276 0.586 RESID 219 (Q): CB 27.685 27.685 28.927 -1.242 RESID 219 (Q): H 7.437 7.437 7.386 0.051 RESID 220 (G): N 110.115 110.115 113.794 -3.679 RESID 220 (G): C 174.546 174.546 173.997 0.549 RESID 220 (G): CA 44.931 44.931 45.441 -0.510 RESID 220 (G): H 8.555 8.555 8.683 -0.128 N HA C CA CB H RESID 3 (V): -0.248 ----- -0.372 -1.805 -2.245 -0.185 RESID 4 (Q): 0.989 ----- 1.421 0.383 -0.313 -0.160 RESID 5 (N): 3.644 ----- 0.034 -2.687 -0.970 -0.036 RESID 6 (L): -3.477 ----- 1.371 -0.194 -1.522 -0.457 RESID 7 (Q): -1.533 ----- -0.069 0.315 -0.442 -0.434 RESID 8 (G): 0.791 ----- 0.178 -0.074 ----- 0.409 RESID 9 (Q): 1.319 ----- -0.512 -0.785 -0.397 -0.258 RESID 10 (M): -1.578 ----- -0.599 -0.388 -0.838 -0.196 RESID 11 (V): 3.485 ----- -0.022 0.985 -0.145 0.035 RESID 12 (H): 2.787 ----- ----- 2.712 1.389 0.648 RESID 13 (Q): 2.188 ----- -0.929 -0.540 1.202 -0.307 RESID 14 (A): -1.764 ----- 0.510 -0.530 -1.641 -0.260 RESID 15 (I): 0.600 ----- -0.887 -0.084 -1.282 -0.302 RESID 16 (S): -1.056 ----- 0.253 -1.096 0.174 -0.166 RESID 17 (P): ----- ----- 0.580 -0.444 -0.796 ----- RESID 18 (R): -0.418 ----- 0.634 -0.228 -0.185 -0.769 RESID 19 (T): 1.598 ----- -0.656 -1.108 -0.651 0.294 RESID 20 (L): -1.824 ----- 0.238 -0.493 -1.388 -0.551 RESID 21 (N): -1.268 ----- -0.141 -0.354 -0.564 0.170 RESID 22 (A): -0.899 ----- ----- -0.775 -0.724 -0.252 RESID 23 (W): ----- ----- -2.076 -1.845 -0.650 ----- RESID 24 (V): -1.487 ----- 0.773 1.401 -0.614 0.045 RESID 25 (K): -2.645 ----- 0.008 -0.927 -1.568 0.127 RESID 26 (V): ----- ----- -0.570 -1.122 ----- ----- RESID 27 (V): 1.369 ----- 0.917 -0.837 -0.882 -0.174 RESID 28 (E): 1.334 ----- -0.784 -0.509 -0.430 0.610 RESID 29 (E): -2.142 ----- -0.159 0.024 -0.258 -0.038 RESID 30 (K): -3.986 ----- 0.764 1.004 1.055 0.038 RESID 31 (A): 0.356 ----- -2.687 -1.819 -1.931 0.497 RESID 32 (F): -3.034 ----- 0.278 1.646 -1.483 -0.908 RESID 33 (S): -2.786 ----- -1.189 0.358 -1.421 -0.418 RESID 34 (P): ----- ----- 0.590 0.658 -0.793 ----- RESID 35 (E): -1.451 ----- -1.302 -0.376 -0.043 0.725 RESID 36 (V): -2.677 ----- -0.904 -1.449 -0.969 0.259 RESID 37 (I): -0.844 ----- 0.426 0.191 -1.502 -0.060 RESID 38 (P): ----- ----- 1.164 -0.956 -1.937 ----- RESID 39 (M): -0.154 ----- -1.013 0.392 -0.468 -0.497 RESID 40 (F): -0.057 ----- 1.659 -0.214 -1.196 -0.200 RESID 41 (S): -0.714 ----- -0.492 0.682 ----- 0.236 RESID 42 (A): -1.682 ----- 0.251 -0.191 -1.373 0.203 RESID 44 (S): -0.499 ----- 0.994 -0.735 -0.097 -0.217 RESID 45 (E): 2.799 ----- 0.623 0.211 -1.181 -0.155 RESID 46 (G): 3.544 ----- 0.557 0.154 ----- 0.639 RESID 47 (A): -4.314 ----- 1.208 0.712 -0.046 -0.029 RESID 48 (T): -6.356 ----- 0.113 -0.139 0.260 0.664 RESID 49 (P): ----- ----- -1.549 0.507 -1.830 ----- RESID 50 (Q): -0.917 ----- 1.111 0.714 0.065 0.110 RESID 51 (D): 0.272 ----- -0.831 -0.047 0.206 0.290 RESID 52 (L): 0.626 ----- 0.147 -0.395 -2.243 -0.258 RESID 53 (N): 0.743 ----- 0.729 -0.579 -2.192 0.199 RESID 54 (T): 2.103 ----- 0.542 -0.108 -1.027 0.302 RESID 55 (M): 1.055 ----- 0.619 1.939 0.346 0.016 RESID 56 (L): 1.152 ----- -0.638 0.227 -1.200 0.488 RESID 57 (N): -1.303 ----- -0.782 -1.192 -0.865 -0.234 RESID 58 (T): -3.644 ----- -0.815 -2.130 -0.311 -0.294 RESID 59 (V): 4.849 ----- -0.551 2.083 -0.454 -0.300 RESID 60 (G): 2.283 ----- -0.744 -2.392 ----- 0.708 RESID 61 (G): 1.045 ----- -1.413 -0.914 ----- -0.055 RESID 62 (H): -3.788 ----- ----- -0.232 0.436 0.633 RESID 63 (Q): -4.316 ----- 1.657 0.739 -1.170 0.328 RESID 64 (A): -1.478 ----- 1.583 -0.191 -1.132 0.169 RESID 65 (A): 1.570 ----- 0.239 -0.465 -0.987 -0.080 RESID 66 (M): -3.062 ----- 1.356 -2.822 -2.913 -0.192 RESID 67 (Q): 0.998 ----- -0.091 -0.755 -1.792 0.021 RESID 68 (M): 1.428 ----- 0.604 0.878 -0.295 -0.182 RESID 69 (L): 3.216 ----- -0.484 0.497 -0.448 -0.201 RESID 70 (K): -0.893 ----- 0.190 -0.987 -1.519 -0.091 RESID 71 (E): 1.084 ----- 0.124 -0.292 -1.161 0.198 RESID 72 (T): 0.890 ----- -0.375 -0.073 -0.310 0.045 RESID 73 (I): 0.726 ----- -0.674 0.289 -0.863 -0.290 RESID 74 (N): -0.776 ----- 1.023 -0.791 -1.302 -0.339 RESID 75 (E): 1.948 ----- 0.632 -0.317 -0.924 0.045 RESID 76 (E): 1.524 ----- 0.890 -0.764 -2.346 -0.033 RESID 77 (A): 3.035 ----- -0.684 -0.428 -1.340 0.315 RESID 78 (A): -0.863 ----- 2.116 -0.853 -1.434 -0.250 RESID 79 (E): 1.760 ----- 0.127 -0.739 -1.708 0.102 RESID 80 (W): -0.379 ----- 1.491 0.777 -0.790 -0.279 RESID 81 (D): 1.133 ----- 0.145 0.254 -1.483 0.038 RESID 82 (R): 2.499 ----- -0.303 0.167 -0.669 0.365 RESID 83 (L): -0.250 ----- -0.484 -1.728 -0.912 -0.222 RESID 84 (H): 1.890 ----- ----- 0.011 -2.180 -0.265 RESID 85 (P): ----- ----- 0.461 0.193 -1.325 ----- RESID 86 (V): -2.231 ----- 0.765 -1.507 -0.328 -0.157 RESID 87 (H): -0.422 ----- ----- 0.307 -1.481 0.222 RESID 88 (A): -0.793 ----- -0.405 -0.705 -1.119 -0.070 RESID 89 (G): -0.008 ----- -1.707 -0.085 ----- -0.321 RESID 90 (P): ----- ----- 0.594 0.056 -1.199 ----- RESID 91 (I): 0.078 ----- -0.332 -0.039 -0.183 0.040 RESID 92 (A): 0.179 ----- -1.902 -0.863 -1.450 -0.102 RESID 93 (P): ----- ----- 0.992 -0.897 -1.247 ----- RESID 94 (G): 8.584 ----- 0.339 -0.053 ----- 0.464 RESID 95 (Q): 1.552 ----- 0.047 0.002 -2.274 -0.112 RESID 96 (M): 1.096 ----- 0.653 0.336 -1.478 0.035 RESID 97 (R): -2.343 ----- -0.649 -1.601 -1.720 0.186 RESID 98 (E): -0.687 ----- -1.078 -1.433 -0.961 -0.205 RESID 99 (P): ----- ----- 1.231 0.255 ----- ----- RESID 100 (R): 0.732 ----- 0.269 -2.104 -3.006 1.074 RESID 101 (G): 8.452 ----- 0.030 0.501 ----- 2.299 RESID 102 (S): -0.494 ----- 1.025 -0.832 -0.933 0.776 RESID 103 (D): -0.425 ----- 1.682 -0.670 0.239 -0.033 RESID 104 (I): 7.080 ----- -3.790 1.306 -1.698 -0.075 RESID 105 (A): -5.683 ----- -0.321 -1.526 -1.541 -0.638 RESID 106 (G): -4.213 ----- -1.651 -0.906 ----- -0.448 RESID 107 (T): -1.863 ----- 1.191 -1.676 -0.722 0.329 RESID 108 (T): -5.284 ----- -0.834 -0.994 -1.009 -0.549 RESID 109 (S): -4.588 ----- 0.599 -3.043 0.808 -0.737 RESID 110 (T): -1.714 ----- 0.333 -1.456 0.553 0.394 RESID 111 (L): -0.057 ----- -0.005 -1.210 -1.209 0.230 RESID 112 (Q): -0.614 ----- 0.910 -0.103 -0.929 -0.628 RESID 113 (E): 1.457 ----- -1.281 -0.952 -0.785 -0.074 RESID 114 (Q): -1.186 ----- -0.410 0.125 -2.010 -0.239 RESID 115 (I): -1.589 ----- 1.389 0.191 -0.459 -0.086 RESID 116 (G): 3.069 ----- 0.454 -0.055 ----- -0.036 RESID 117 (W): 0.835 ----- 0.732 2.899 -2.652 0.371 RESID 118 (M): -1.545 ----- -0.061 1.555 1.594 0.147 RESID 119 (T): -8.271 ----- -0.946 -0.570 0.302 -0.010 RESID 120 (H): 2.286 ----- ----- -0.103 -2.978 -0.590 RESID 121 (N): -0.683 ----- -1.289 -2.409 0.662 -0.460 RESID 123 (P): ----- ----- 1.215 0.482 -0.447 ----- RESID 124 (I): 0.692 ----- 1.550 0.551 -1.141 -0.393 RESID 125 (P): ----- ----- -0.497 0.358 -1.993 ----- RESID 126 (V): -2.577 ----- -0.645 -0.409 -0.912 0.934 RESID 127 (G): -1.904 ----- -1.087 -0.513 ----- -0.912 RESID 128 (E): -0.229 ----- 0.771 -1.379 -0.980 0.024 RESID 129 (I): 1.580 ----- -1.365 1.505 0.603 -0.053 RESID 130 (Y): -2.923 ----- 0.905 -5.096 -1.948 -0.537 RESID 131 (K): -2.529 ----- -1.109 0.171 -1.073 0.062 RESID 132 (R): -0.848 ----- 0.154 -0.021 -1.589 -0.399 RESID 133 (W): 2.961 ----- -0.428 -0.918 0.069 0.274 RESID 134 (I): -0.348 ----- -0.062 -0.822 -0.563 0.444 RESID 135 (I): 1.353 ----- 0.396 0.217 -1.062 0.622 RESID 136 (L): 2.644 ----- 1.407 -0.415 -0.860 -0.064 RESID 137 (G): 0.993 ----- -0.711 0.022 ----- 0.026 RESID 138 (L): -0.237 ----- 0.407 0.555 0.057 1.065 RESID 139 (N): -0.097 ----- 0.102 0.083 0.343 0.287 RESID 140 (K): -0.884 ----- -0.165 0.132 -0.788 -0.039 RESID 141 (I): 0.815 ----- 0.454 -0.553 -0.701 -0.045 RESID 142 (V): -0.071 ----- 1.135 -0.361 -0.400 0.180 RESID 143 (R): -0.679 ----- -0.949 -0.236 -0.775 -0.559 RESID 144 (M): -2.011 ----- -0.698 -0.058 -0.452 -0.057 RESID 145 (Y): -0.594 ----- 0.569 -0.581 0.311 -0.238 RESID 146 (S): 2.206 ----- ----- 0.356 -1.632 0.096 RESID 147 (P): ----- ----- 0.516 0.177 -1.336 ----- RESID 148 (T): 0.195 ----- 0.361 -0.114 0.105 0.153 RESID 149 (S): 1.888 ----- 1.743 -0.181 -0.884 0.125 RESID 150 (I): 3.242 ----- -0.236 -1.779 -0.323 -0.225 RESID 151 (L): -0.865 ----- 0.128 -1.248 -1.086 -0.457 RESID 152 (D): 0.346 ----- 0.419 0.301 0.534 -0.573 RESID 153 (I): -1.062 ----- -0.965 -1.358 -1.597 -0.038 RESID 154 (R): -2.081 ----- 0.687 -0.013 -0.941 0.296 RESID 155 (Q): 1.767 ----- 0.847 -0.785 -2.673 -0.010 RESID 156 (G): 3.348 ----- -1.378 1.244 ----- 0.730 RESID 157 (P): ----- ----- -0.458 0.541 -2.428 ----- RESID 158 (K): -1.525 ----- -0.169 -1.682 -1.905 0.446 RESID 159 (E): 4.627 ----- -0.255 -0.631 0.615 -0.618 RESID 160 (P): ----- ----- 0.597 -0.233 -0.572 ----- RESID 161 (F): 3.515 ----- -0.301 0.801 -1.359 0.272 RESID 162 (R): -1.629 ----- 0.021 0.411 0.124 0.600 RESID 163 (D): -1.401 ----- 0.596 -0.119 -1.381 -0.847 RESID 164 (Y): 2.920 ----- -1.805 -1.875 -0.889 -0.079 RESID 165 (V): 1.489 ----- -0.059 -0.925 -0.536 0.184 RESID 166 (D): -1.737 ----- 0.072 -0.162 0.318 -0.351 RESID 167 (R): -0.937 ----- 0.705 0.931 0.088 -0.127 RESID 168 (F): 4.188 ----- 0.092 -0.455 -0.382 0.421 RESID 169 (Y): -3.387 ----- 1.456 0.667 -2.039 -0.235 RESID 170 (K): 1.591 ----- 0.465 -0.522 -0.881 -0.209 RESID 171 (T): 0.294 ----- -0.584 -0.171 -0.942 -0.272 RESID 172 (L): 0.893 ----- 0.273 -0.681 -0.560 -0.162 RESID 173 (R): -2.268 ----- -0.026 -0.520 -0.674 -0.055 RESID 174 (A): 1.756 ----- 1.465 0.925 -1.225 0.137 RESID 175 (E): -0.948 ----- ----- 1.359 -1.489 0.543 RESID 176 (Q): ----- ----- 1.432 0.672 0.354 ----- RESID 177 (A): -2.884 ----- 1.960 1.395 -2.673 -0.005 RESID 178 (S): -0.297 ----- -1.337 0.228 -0.755 -0.122 RESID 179 (Q): -1.316 ----- ----- -2.153 0.085 -0.457 RESID 182 (K): ----- ----- -1.843 ----- ----- ----- RESID 183 (N): 0.411 ----- -1.867 -3.202 -0.186 -0.011 RESID 184 (A): 1.273 ----- -0.872 -1.567 -0.338 0.424 RESID 185 (A): 1.038 ----- -0.394 -2.412 -0.925 0.307 RESID 186 (T): 1.456 ----- -0.812 -2.233 -0.416 0.058 RESID 187 (E): 2.254 ----- 0.410 0.417 -1.510 0.264 RESID 188 (T): 0.086 ----- 0.799 1.100 -1.948 -0.412 RESID 189 (L): -0.992 ----- -1.622 -1.137 -0.137 -0.231 RESID 190 (L): -0.868 ----- 2.360 -0.770 -0.561 -0.161 RESID 191 (V): 1.671 ----- -1.283 -0.321 -0.769 -0.079 RESID 192 (Q): -2.251 ----- 0.565 -0.650 -0.938 -0.602 RESID 193 (N): 0.673 ----- 0.924 -0.557 -1.563 -0.623 RESID 194 (A): 2.254 ----- -0.412 -0.687 -1.744 -0.303 RESID 195 (N): 1.948 ----- -2.310 -0.728 -2.414 0.746 RESID 196 (P): ----- ----- 0.835 0.059 -0.581 ----- RESID 197 (D): -0.920 ----- 0.495 0.312 -0.032 -0.990 RESID 198 (C): -2.944 ----- 0.473 1.364 -1.224 -0.641 RESID 199 (K): 1.223 ----- -0.334 0.892 -0.932 0.860 RESID 200 (T): 0.655 ----- -0.122 0.449 -0.113 -0.187 RESID 201 (I): 0.998 ----- 0.119 -0.002 -0.586 -0.340 RESID 202 (L): -1.221 ----- 1.706 -0.622 -0.451 -0.081 RESID 203 (K): 0.792 ----- 1.249 0.352 -1.838 -0.059 RESID 204 (A): -0.792 ----- 1.245 1.207 -1.833 -0.318 RESID 205 (L): -2.359 ----- 0.876 1.101 -1.699 0.132 RESID 206 (G): -2.992 ----- -3.039 -0.560 ----- -0.976 RESID 207 (P): ----- ----- 0.501 -0.904 -1.158 ----- RESID 208 (G): 2.992 ----- 0.977 0.467 ----- 0.370 RESID 209 (A): -1.940 ----- 0.236 -0.319 -0.848 -0.744 RESID 210 (T): -0.548 ----- -0.059 -0.958 0.269 0.705 RESID 211 (L): -1.761 ----- 0.613 -0.763 -1.643 0.091 RESID 212 (E): -0.832 ----- 0.837 0.065 -1.147 -0.341 RESID 213 (E): 1.660 ----- 1.016 -0.281 -0.911 0.090 RESID 214 (M): 1.267 ----- -0.912 0.030 -0.482 0.003 RESID 215 (M): -1.966 ----- 1.561 0.301 -0.228 0.255 RESID 216 (T): 1.708 ----- -0.464 -0.577 -0.308 0.275 RESID 217 (A): -1.246 ----- 1.114 -0.076 -0.453 -0.208 RESID 218 (C): -4.969 ----- 1.651 1.520 -0.617 -0.364 RESID 219 (Q): 1.174 ----- 0.234 0.586 -1.242 0.051 RESID 220 (G): -3.679 ----- 0.549 -0.510 ----- -0.128 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 196 Average Difference: 0.053 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 206 Average Difference: -0.073 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 214 Average Difference: 0.287 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 196 Average Difference: 0.894 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.011 +/- 0.427 ppm ############################################################################ For conformer 80: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.084 4.707 RESID 2 (I): C 175.063 175.063 174.685 0.378 RESID 2 (I): CA 60.065 60.065 59.778 0.287 RESID 2 (I): CB 36.867 36.867 41.209 -4.342 RESID 2 (I): H 8.831 8.831 8.023 0.808 RESID 3 (V): N 123.354 123.354 123.730 -0.376 RESID 3 (V): C 173.617 173.617 173.911 -0.294 RESID 3 (V): CA 58.823 58.823 60.671 -1.848 RESID 3 (V): CB 34.329 34.329 36.501 -2.172 RESID 3 (V): H 8.860 8.860 8.977 -0.117 RESID 4 (Q): N 122.481 122.481 121.787 0.694 RESID 4 (Q): C 176.888 176.888 175.858 1.030 RESID 4 (Q): CA 54.550 54.550 54.397 0.153 RESID 4 (Q): CB 29.830 29.830 30.650 -0.820 RESID 4 (Q): H 8.296 8.296 8.551 -0.255 RESID 5 (N): N 124.947 124.947 123.960 0.987 RESID 5 (N): C 177.119 177.119 177.092 0.027 RESID 5 (N): CA 50.735 50.735 54.172 -3.437 RESID 5 (N): CB 38.044 38.044 38.974 -0.930 RESID 5 (N): H 8.826 8.826 8.788 0.038 RESID 6 (L): N 119.183 119.183 122.047 -2.864 RESID 6 (L): C 178.117 178.117 176.750 1.367 RESID 6 (L): CA 56.988 56.988 57.233 -0.245 RESID 6 (L): CB 40.486 40.486 41.915 -1.429 RESID 6 (L): H 8.105 8.105 8.571 -0.466 RESID 7 (Q): N 116.388 116.388 117.967 -1.579 RESID 7 (Q): C 176.227 176.227 176.309 -0.082 RESID 7 (Q): CA 55.791 55.791 55.538 0.253 RESID 7 (Q): CB 27.704 27.704 28.195 -0.491 RESID 7 (Q): H 7.501 7.501 7.954 -0.453 RESID 8 (G): N 108.183 108.183 107.538 0.645 RESID 8 (G): C 174.173 174.173 173.935 0.238 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.560 0.466 RESID 9 (Q): N 120.487 120.487 119.451 1.036 RESID 9 (Q): C 175.131 175.131 175.455 -0.324 RESID 9 (Q): CA 53.886 53.886 55.084 -1.198 RESID 9 (Q): CB 28.735 28.735 29.407 -0.672 RESID 9 (Q): H 7.851 7.851 8.034 -0.183 RESID 10 (M): N 121.210 121.210 122.727 -1.517 RESID 10 (M): C 175.932 175.932 175.988 -0.056 RESID 10 (M): CA 53.785 53.785 54.413 -0.628 RESID 10 (M): CB 30.347 30.347 31.034 -0.687 RESID 10 (M): H 8.400 8.400 8.614 -0.214 RESID 11 (V): N 120.416 120.416 124.003 -3.587 RESID 11 (V): C 174.205 174.205 174.189 0.016 RESID 11 (V): CA 59.235 59.235 58.967 0.268 RESID 11 (V): CB 34.596 34.596 36.257 -1.661 RESID 11 (V): H 9.040 9.040 8.987 0.053 RESID 12 (H): N 121.909 121.909 123.398 -1.489 RESID 12 (H): CA 56.870 56.870 55.649 1.221 RESID 12 (H): CB 31.668 31.668 30.776 0.892 RESID 12 (H): H 8.642 8.642 8.474 0.168 RESID 13 (Q): N 126.082 126.082 127.037 -0.955 RESID 13 (Q): C 173.720 173.720 173.507 0.213 RESID 13 (Q): CA 53.626 53.626 53.882 -0.256 RESID 13 (Q): CB 31.475 31.475 30.832 0.643 RESID 13 (Q): H 7.896 7.896 7.787 0.109 RESID 14 (A): N 125.781 125.781 128.414 -2.633 RESID 14 (A): C 178.131 178.131 177.979 0.152 RESID 14 (A): CA 51.739 51.739 52.218 -0.479 RESID 14 (A): CB 18.009 18.009 19.585 -1.576 RESID 14 (A): H 8.247 8.247 8.148 0.099 RESID 15 (I): N 121.877 121.877 122.237 -0.360 RESID 15 (I): C 174.650 174.650 176.519 -1.869 RESID 15 (I): CA 61.603 61.603 61.867 -0.264 RESID 15 (I): CB 37.613 37.613 38.290 -0.677 RESID 15 (I): H 8.202 8.202 8.487 -0.285 RESID 16 (S): N 123.697 123.697 122.494 1.203 RESID 16 (S): C 174.298 174.298 174.308 -0.010 RESID 16 (S): CA 55.836 55.836 56.703 -0.867 RESID 16 (S): CB 63.057 63.057 64.235 -1.178 RESID 16 (S): H 8.384 8.384 8.408 -0.024 RESID 17 (P): C 178.827 178.827 177.982 0.845 RESID 17 (P): CA 64.869 64.869 65.324 -0.455 RESID 17 (P): CB 31.142 31.142 31.771 -0.629 RESID 18 (R): N 116.504 116.504 117.263 -0.759 RESID 18 (R): C 179.351 179.351 178.100 1.251 RESID 18 (R): CA 58.833 58.833 58.724 0.109 RESID 18 (R): CB 28.926 28.926 29.273 -0.347 RESID 18 (R): H 7.897 7.897 7.660 0.237 RESID 19 (T): N 119.908 119.908 118.056 1.852 RESID 19 (T): C 175.817 175.817 176.705 -0.888 RESID 19 (T): CA 65.762 65.762 66.933 -1.171 RESID 19 (T): CB 67.762 67.762 68.520 -0.758 RESID 19 (T): H 7.618 7.618 7.359 0.259 RESID 20 (L): N 121.346 121.346 121.313 0.033 RESID 20 (L): C 178.591 178.591 178.865 -0.274 RESID 20 (L): CA 57.830 57.830 58.605 -0.775 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.412 -0.456 RESID 21 (N): N 116.331 116.331 117.600 -1.269 RESID 21 (N): C 177.526 177.526 177.633 -0.107 RESID 21 (N): CA 55.679 55.679 56.581 -0.902 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.335 0.182 RESID 22 (A): N 122.526 122.526 123.744 -1.218 RESID 22 (A): CA 54.428 54.428 55.117 -0.689 RESID 22 (A): CB 17.409 17.409 18.125 -0.716 RESID 22 (A): H 7.702 7.702 8.040 -0.338 RESID 23 (W): C 175.906 175.906 178.109 -2.203 RESID 23 (W): CA 58.122 58.122 60.205 -2.083 RESID 23 (W): CB 29.341 29.341 29.889 -0.548 RESID 24 (V): N 118.480 118.480 118.400 0.080 RESID 24 (V): C 178.306 178.306 177.876 0.430 RESID 24 (V): CA 66.097 66.097 66.075 0.022 RESID 24 (V): CB 30.675 30.675 31.219 -0.544 RESID 24 (V): H 8.221 8.221 8.131 0.090 RESID 25 (K): N 118.035 118.035 121.492 -3.457 RESID 25 (K): C 178.704 178.704 178.649 0.055 RESID 25 (K): CA 58.386 58.386 59.418 -1.032 RESID 25 (K): CB 30.792 30.792 32.327 -1.535 RESID 25 (K): H 7.698 7.698 7.518 0.180 RESID 26 (V): C 177.469 177.469 177.807 -0.338 RESID 26 (V): CA 65.601 65.601 66.785 -1.184 RESID 27 (V): N 120.533 120.533 118.874 1.659 RESID 27 (V): C 179.017 179.017 177.756 1.261 RESID 27 (V): CA 65.302 65.302 66.129 -0.827 RESID 27 (V): CB 29.846 29.846 30.752 -0.905 RESID 27 (V): H 7.246 7.246 7.381 -0.135 RESID 28 (E): N 119.999 119.999 118.981 1.018 RESID 28 (E): C 178.548 178.548 179.167 -0.619 RESID 28 (E): CA 58.829 58.829 59.312 -0.483 RESID 28 (E): CB 28.996 28.996 29.526 -0.530 RESID 28 (E): H 8.163 8.163 7.551 0.612 RESID 29 (E): N 116.358 116.358 118.475 -2.117 RESID 29 (E): C 178.425 178.425 178.771 -0.346 RESID 29 (E): CA 58.042 58.042 58.098 -0.056 RESID 29 (E): CB 29.953 29.953 30.294 -0.341 RESID 29 (E): H 8.002 8.002 8.017 -0.015 RESID 30 (K): N 115.943 115.943 120.026 -4.083 RESID 30 (K): C 176.723 176.723 175.722 1.001 RESID 30 (K): CA 54.979 54.979 54.051 0.928 RESID 30 (K): CB 31.428 31.428 29.884 1.544 RESID 30 (K): H 8.310 8.310 8.299 0.011 RESID 31 (A): N 123.665 123.665 123.537 0.128 RESID 31 (A): C 174.015 174.015 176.976 -2.961 RESID 31 (A): CA 52.642 52.642 54.563 -1.921 RESID 31 (A): CB 16.588 16.588 18.105 -1.516 RESID 31 (A): H 7.781 7.781 7.318 0.463 RESID 32 (F): N 113.862 113.862 113.713 0.149 RESID 32 (F): C 174.661 174.661 174.290 0.371 RESID 32 (F): CA 57.609 57.609 54.441 3.168 RESID 32 (F): CB 36.578 36.578 37.737 -1.159 RESID 32 (F): H 7.179 7.179 7.169 0.010 RESID 33 (S): N 114.864 114.864 120.079 -5.215 RESID 33 (S): C 173.330 173.330 174.548 -1.218 RESID 33 (S): CA 56.575 56.575 57.021 -0.446 RESID 33 (S): CB 62.710 62.710 62.552 0.158 RESID 33 (S): H 7.105 7.105 7.486 -0.381 RESID 34 (P): C 178.587 178.587 178.406 0.181 RESID 34 (P): CA 65.758 65.758 65.431 0.327 RESID 34 (P): CB 30.853 30.853 31.866 -1.014 RESID 35 (E): N 116.240 116.240 115.765 0.475 RESID 35 (E): C 177.344 177.344 178.520 -1.176 RESID 35 (E): CA 58.325 58.325 58.994 -0.669 RESID 35 (E): CB 28.896 28.896 28.623 0.273 RESID 35 (E): H 8.506 8.506 8.782 -0.276 RESID 36 (V): N 117.206 117.206 119.760 -2.554 RESID 36 (V): C 176.812 176.812 177.981 -1.169 RESID 36 (V): CA 64.643 64.643 66.167 -1.524 RESID 36 (V): CB 30.708 30.708 31.252 -0.544 RESID 36 (V): H 8.179 8.179 8.031 0.148 RESID 37 (I): N 119.576 119.576 120.524 -0.948 RESID 37 (I): C 175.364 175.364 174.960 0.404 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.031 34.031 35.468 -1.438 RESID 37 (I): H 7.438 7.438 7.529 -0.091 RESID 38 (P): C 180.208 180.208 178.862 1.346 RESID 38 (P): CA 64.991 64.991 66.039 -1.048 RESID 38 (P): CB 29.647 29.647 31.409 -1.762 RESID 39 (M): N 116.413 116.413 117.202 -0.789 RESID 39 (M): C 177.328 177.328 178.424 -1.096 RESID 39 (M): CA 57.774 57.774 57.762 0.012 RESID 39 (M): CB 31.107 31.107 31.846 -0.739 RESID 39 (M): H 7.024 7.024 7.614 -0.590 RESID 40 (F): N 120.989 120.989 121.112 -0.123 RESID 40 (F): C 178.739 178.739 177.305 1.434 RESID 40 (F): CA 61.458 61.458 61.625 -0.167 RESID 40 (F): CB 37.571 37.571 38.801 -1.230 RESID 40 (F): H 8.736 8.736 8.880 -0.144 RESID 41 (S): N 114.834 114.834 114.600 0.234 RESID 41 (S): C 175.784 175.784 175.436 0.348 RESID 41 (S): CA 61.979 61.979 60.842 1.137 RESID 41 (S): H 8.329 8.329 8.005 0.324 RESID 42 (A): N 122.458 122.458 122.747 -0.289 RESID 42 (A): C 180.324 180.324 180.208 0.116 RESID 42 (A): CA 54.372 54.372 54.653 -0.281 RESID 42 (A): CB 17.418 17.418 18.879 -1.461 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.429 0.239 RESID 44 (S): C 174.789 174.789 174.241 0.548 RESID 44 (S): CA 57.032 57.032 57.075 -0.043 RESID 44 (S): CB 62.801 62.801 63.069 -0.268 RESID 44 (S): H 7.079 7.079 7.280 -0.201 RESID 45 (E): N 125.622 125.622 123.676 1.946 RESID 45 (E): C 178.227 178.227 177.672 0.555 RESID 45 (E): CA 57.752 57.752 57.548 0.204 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.294 3.534 RESID 46 (G): C 174.318 174.318 173.766 0.552 RESID 46 (G): CA 45.438 45.438 45.268 0.170 RESID 46 (G): H 9.212 9.212 8.576 0.636 RESID 47 (A): N 120.284 120.284 124.908 -4.624 RESID 47 (A): C 178.457 178.457 177.290 1.167 RESID 47 (A): CA 52.699 52.699 52.028 0.671 RESID 47 (A): CB 19.291 19.291 19.434 -0.143 RESID 47 (A): H 7.416 7.416 7.509 -0.093 RESID 48 (T): N 109.449 109.449 116.034 -6.585 RESID 48 (T): C 174.625 174.625 174.710 -0.085 RESID 48 (T): CA 59.499 59.499 60.270 -0.771 RESID 48 (T): CB 68.913 68.913 68.434 0.479 RESID 48 (T): H 8.718 8.718 8.046 0.672 RESID 49 (P): C 176.943 176.943 178.505 -1.562 RESID 49 (P): CA 66.751 66.751 66.320 0.431 RESID 49 (P): CB 29.736 29.736 31.655 -1.919 RESID 50 (Q): N 116.424 116.424 117.306 -0.882 RESID 50 (Q): C 178.919 178.919 177.953 0.966 RESID 50 (Q): CA 59.693 59.693 59.038 0.655 RESID 50 (Q): CB 28.084 28.084 28.018 0.066 RESID 50 (Q): H 8.342 8.342 8.215 0.127 RESID 51 (D): N 120.826 120.826 120.735 0.091 RESID 51 (D): C 178.224 178.224 179.027 -0.803 RESID 51 (D): CA 57.228 57.228 57.310 -0.082 RESID 51 (D): CB 40.617 40.617 40.452 0.165 RESID 51 (D): H 7.919 7.919 7.680 0.239 RESID 52 (L): N 120.317 120.317 119.917 0.400 RESID 52 (L): C 178.982 178.982 178.966 0.016 RESID 52 (L): CA 57.690 57.690 58.101 -0.411 RESID 52 (L): CB 39.442 39.442 41.731 -2.289 RESID 52 (L): H 8.039 8.039 8.300 -0.261 RESID 53 (N): N 118.163 118.163 117.445 0.718 RESID 53 (N): C 178.149 178.149 177.627 0.522 RESID 53 (N): CA 56.040 56.040 56.163 -0.123 RESID 53 (N): CB 36.716 36.716 38.477 -1.761 RESID 53 (N): H 8.595 8.595 8.374 0.221 RESID 54 (T): N 120.183 120.183 118.016 2.167 RESID 54 (T): C 177.093 177.093 176.849 0.244 RESID 54 (T): CA 66.747 66.747 66.841 -0.094 RESID 54 (T): CB 67.605 67.605 68.799 -1.194 RESID 54 (T): H 8.362 8.362 7.998 0.364 RESID 55 (M): N 120.374 120.374 120.288 0.086 RESID 55 (M): C 179.477 179.477 179.387 0.090 RESID 55 (M): CA 59.922 59.922 59.549 0.373 RESID 55 (M): CB 32.091 32.091 32.536 -0.445 RESID 55 (M): H 7.905 7.905 7.980 -0.075 RESID 56 (L): N 121.034 121.034 120.963 0.071 RESID 56 (L): C 178.977 178.977 179.084 -0.107 RESID 56 (L): CA 57.690 57.690 58.173 -0.483 RESID 56 (L): CB 40.223 40.223 41.406 -1.183 RESID 56 (L): H 8.525 8.525 8.054 0.471 RESID 57 (N): N 116.447 116.447 117.460 -1.013 RESID 57 (N): C 177.102 177.102 177.330 -0.228 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.646 -1.156 RESID 57 (N): H 8.375 8.375 8.558 -0.183 RESID 58 (T): N 111.724 111.724 115.037 -3.313 RESID 58 (T): C 174.958 174.958 175.928 -0.970 RESID 58 (T): CA 63.653 63.653 65.270 -1.617 RESID 58 (T): CB 68.986 68.986 69.134 -0.148 RESID 58 (T): H 7.483 7.483 7.827 -0.344 RESID 59 (V): N 120.153 120.153 115.094 5.059 RESID 59 (V): C 175.994 175.994 176.984 -0.990 RESID 59 (V): CA 62.564 62.564 60.505 2.059 RESID 59 (V): CB 30.523 30.523 31.788 -1.265 RESID 59 (V): H 7.307 7.307 7.505 -0.198 RESID 60 (G): N 113.309 113.309 110.660 2.649 RESID 60 (G): C 174.472 174.472 175.311 -0.839 RESID 60 (G): CA 44.892 44.892 47.253 -2.361 RESID 60 (G): H 8.197 8.197 7.554 0.643 RESID 61 (G): N 108.981 108.981 108.481 0.500 RESID 61 (G): C 173.931 173.931 175.402 -1.471 RESID 61 (G): CA 44.938 44.938 46.021 -1.083 RESID 61 (G): H 8.205 8.205 8.384 -0.179 RESID 62 (H): N 119.423 119.423 122.244 -2.821 RESID 62 (H): CA 55.375 55.375 56.039 -0.664 RESID 62 (H): CB 28.338 28.338 27.801 0.537 RESID 62 (H): H 8.249 8.249 7.799 0.450 RESID 63 (Q): N 120.112 120.112 125.014 -4.902 RESID 63 (Q): C 178.619 178.619 177.567 1.052 RESID 63 (Q): CA 60.016 60.016 59.676 0.340 RESID 63 (Q): CB 27.470 27.470 28.955 -1.485 RESID 63 (Q): H 8.312 8.312 7.947 0.365 RESID 64 (A): N 122.070 122.070 121.979 0.091 RESID 64 (A): C 180.645 180.645 179.312 1.333 RESID 64 (A): CA 54.363 54.363 54.931 -0.568 RESID 64 (A): CB 16.830 16.830 17.992 -1.162 RESID 64 (A): H 8.646 8.646 8.489 0.157 RESID 65 (A): N 122.101 122.101 121.854 0.247 RESID 65 (A): C 179.165 179.165 179.238 -0.073 RESID 65 (A): CA 54.323 54.323 54.906 -0.583 RESID 65 (A): CB 17.403 17.403 18.455 -1.052 RESID 65 (A): H 7.938 7.938 8.255 -0.317 RESID 66 (M): N 115.922 115.922 118.957 -3.035 RESID 66 (M): C 179.437 179.437 178.052 1.385 RESID 66 (M): CA 56.210 56.210 58.997 -2.787 RESID 66 (M): CB 29.680 29.680 32.578 -2.898 RESID 66 (M): H 8.328 8.328 8.484 -0.156 RESID 67 (Q): N 120.598 120.598 119.341 1.257 RESID 67 (Q): C 178.374 178.374 178.206 0.168 RESID 67 (Q): CA 58.420 58.420 59.200 -0.780 RESID 67 (Q): CB 26.882 26.882 28.828 -1.946 RESID 67 (Q): H 8.174 8.174 8.244 -0.070 RESID 68 (M): N 119.693 119.693 118.700 0.993 RESID 68 (M): C 179.669 179.669 178.938 0.731 RESID 68 (M): CA 58.406 58.406 57.698 0.708 RESID 68 (M): CB 31.717 31.717 31.884 -0.167 RESID 68 (M): H 7.557 7.557 7.745 -0.188 RESID 69 (L): N 123.248 123.248 120.047 3.201 RESID 69 (L): C 178.454 178.454 178.934 -0.480 RESID 69 (L): CA 58.521 58.521 58.018 0.503 RESID 69 (L): CB 40.712 40.712 41.149 -0.437 RESID 69 (L): H 8.287 8.287 8.481 -0.194 RESID 70 (K): N 119.528 119.528 120.208 -0.680 RESID 70 (K): C 178.891 178.891 178.744 0.147 RESID 70 (K): CA 59.369 59.369 60.226 -0.857 RESID 70 (K): CB 30.800 30.800 32.263 -1.462 RESID 70 (K): H 8.306 8.306 8.355 -0.049 RESID 71 (E): N 119.059 119.059 117.774 1.285 RESID 71 (E): C 179.464 179.464 179.354 0.110 RESID 71 (E): CA 59.103 59.103 59.178 -0.075 RESID 71 (E): CB 28.395 28.395 29.211 -0.816 RESID 71 (E): H 8.163 8.163 7.939 0.224 RESID 72 (T): N 117.976 117.976 117.638 0.338 RESID 72 (T): C 175.916 175.916 176.449 -0.533 RESID 72 (T): CA 66.907 66.907 67.309 -0.402 RESID 72 (T): CB 68.163 68.163 68.748 -0.585 RESID 72 (T): H 7.794 7.794 7.728 0.066 RESID 73 (I): N 122.293 122.293 121.381 0.912 RESID 73 (I): C 176.844 176.844 177.591 -0.747 RESID 73 (I): CA 65.347 65.347 66.059 -0.712 RESID 73 (I): CB 37.020 37.020 37.901 -0.881 RESID 73 (I): H 8.260 8.260 8.513 -0.253 RESID 74 (N): N 116.956 116.956 117.640 -0.684 RESID 74 (N): C 178.642 178.642 177.431 1.211 RESID 74 (N): CA 55.588 55.588 56.545 -0.957 RESID 74 (N): CB 37.023 37.023 38.348 -1.325 RESID 74 (N): H 8.165 8.165 8.529 -0.364 RESID 75 (E): N 122.128 122.128 120.285 1.843 RESID 75 (E): C 179.549 179.549 178.618 0.931 RESID 75 (E): CA 58.896 58.896 59.334 -0.438 RESID 75 (E): CB 28.408 28.408 29.432 -1.024 RESID 75 (E): H 7.915 7.915 7.869 0.046 RESID 76 (E): N 120.857 120.857 118.725 2.132 RESID 76 (E): C 179.419 179.419 178.455 0.964 RESID 76 (E): CA 57.647 57.647 58.312 -0.665 RESID 76 (E): CB 26.078 26.078 28.372 -2.294 RESID 76 (E): H 8.090 8.090 8.104 -0.014 RESID 77 (A): N 124.318 124.318 121.299 3.019 RESID 77 (A): C 178.886 178.886 179.579 -0.693 RESID 77 (A): CA 54.437 54.437 54.874 -0.437 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.943 0.303 RESID 78 (A): N 119.667 119.667 120.164 -0.497 RESID 78 (A): C 181.374 181.374 180.238 1.136 RESID 78 (A): CA 54.261 54.261 54.673 -0.412 RESID 78 (A): CB 16.777 16.777 18.262 -1.485 RESID 78 (A): H 7.439 7.439 7.683 -0.244 RESID 79 (E): N 121.472 121.472 119.464 2.008 RESID 79 (E): C 178.435 178.435 178.325 0.110 RESID 79 (E): CA 58.099 58.099 58.893 -0.794 RESID 79 (E): CB 28.086 28.086 29.303 -1.217 RESID 79 (E): H 7.696 7.696 7.733 -0.037 RESID 80 (W): N 121.572 121.572 122.953 -1.381 RESID 80 (W): C 179.617 179.617 177.903 1.714 RESID 80 (W): CA 61.361 61.361 60.686 0.675 RESID 80 (W): CB 28.839 28.839 29.684 -0.845 RESID 80 (W): H 8.413 8.413 8.853 -0.440 RESID 81 (D): N 120.002 120.002 118.812 1.190 RESID 81 (D): C 178.558 178.558 178.355 0.203 RESID 81 (D): CA 57.136 57.136 56.853 0.283 RESID 81 (D): CB 38.951 38.951 40.376 -1.425 RESID 81 (D): H 8.161 8.161 8.170 -0.009 RESID 82 (R): N 121.010 121.010 118.665 2.345 RESID 82 (R): C 178.218 178.218 178.668 -0.450 RESID 82 (R): CA 58.773 58.773 58.242 0.531 RESID 82 (R): CB 29.605 29.605 30.020 -0.415 RESID 82 (R): H 7.766 7.766 7.392 0.374 RESID 83 (L): N 117.107 117.107 117.663 -0.556 RESID 83 (L): C 176.303 176.303 176.770 -0.467 RESID 83 (L): CA 54.728 54.728 56.478 -1.750 RESID 83 (L): CB 41.570 41.570 42.372 -0.802 RESID 83 (L): H 7.525 7.525 7.697 -0.172 RESID 84 (H): N 117.358 117.358 115.728 1.630 RESID 84 (H): CA 52.667 52.667 52.745 -0.078 RESID 84 (H): CB 26.492 26.492 28.782 -2.289 RESID 84 (H): H 7.603 7.603 7.704 -0.101 RESID 85 (P): C 177.121 177.121 176.716 0.405 RESID 85 (P): CA 62.693 62.693 62.459 0.234 RESID 85 (P): CB 30.970 30.970 32.233 -1.263 RESID 86 (V): N 121.059 121.059 120.018 1.041 RESID 86 (V): C 176.303 176.303 175.387 0.916 RESID 86 (V): CA 61.702 61.702 62.636 -0.934 RESID 86 (V): CB 31.957 31.957 32.211 -0.254 RESID 86 (V): H 8.126 8.126 8.251 -0.125 RESID 87 (H): N 125.415 125.415 125.571 -0.156 RESID 87 (H): CA 55.425 55.425 55.544 -0.119 RESID 87 (H): CB 29.192 29.192 30.898 -1.706 RESID 87 (H): H 8.746 8.746 8.461 0.285 RESID 88 (A): N 127.648 127.648 128.255 -0.607 RESID 88 (A): C 177.480 177.480 177.889 -0.409 RESID 88 (A): CA 51.855 51.855 52.536 -0.681 RESID 88 (A): CB 18.400 18.400 19.473 -1.073 RESID 88 (A): H 8.377 8.377 8.465 -0.088 RESID 89 (G): N 109.302 109.302 109.026 0.276 RESID 89 (G): C 171.236 171.236 172.929 -1.693 RESID 89 (G): CA 43.948 43.948 44.069 -0.121 RESID 89 (G): H 7.929 7.929 8.207 -0.278 RESID 90 (P): C 176.953 176.953 176.228 0.725 RESID 90 (P): CA 62.511 62.511 62.543 -0.032 RESID 90 (P): CB 31.228 31.228 32.469 -1.241 RESID 91 (I): N 122.181 122.181 122.088 0.093 RESID 91 (I): C 175.776 175.776 176.120 -0.344 RESID 91 (I): CA 59.711 59.711 59.754 -0.043 RESID 91 (I): CB 37.679 37.679 37.867 -0.188 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.592 0.154 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.054 50.054 50.916 -0.862 RESID 92 (A): CB 17.059 17.059 18.505 -1.446 RESID 92 (A): H 8.260 8.260 8.360 -0.100 RESID 93 (P): C 178.165 178.165 177.178 0.987 RESID 93 (P): CA 63.580 63.580 64.457 -0.877 RESID 93 (P): CB 30.598 30.598 31.845 -1.246 RESID 94 (G): N 112.275 112.275 103.740 8.535 RESID 94 (G): C 174.269 174.269 173.897 0.372 RESID 94 (G): CA 44.895 44.895 44.936 -0.041 RESID 94 (G): H 8.610 8.610 8.141 0.469 RESID 95 (Q): N 120.052 120.052 118.511 1.541 RESID 95 (Q): C 175.195 175.195 175.133 0.062 RESID 95 (Q): CA 54.175 54.175 54.337 -0.162 RESID 95 (Q): CB 28.925 28.925 31.422 -2.497 RESID 95 (Q): H 7.785 7.785 7.891 -0.106 RESID 96 (M): N 121.572 121.572 120.234 1.338 RESID 96 (M): C 176.072 176.072 175.442 0.630 RESID 96 (M): CA 54.297 54.297 54.251 0.046 RESID 96 (M): CB 33.491 33.491 35.108 -1.617 RESID 96 (M): H 8.414 8.414 8.392 0.022 RESID 97 (R): N 123.907 123.907 126.869 -2.962 RESID 97 (R): C 174.875 174.875 175.843 -0.968 RESID 97 (R): CA 54.851 54.851 56.550 -1.699 RESID 97 (R): CB 29.102 29.102 31.465 -2.362 RESID 97 (R): H 8.664 8.664 8.579 0.085 RESID 98 (E): N 123.482 123.482 125.035 -1.553 RESID 98 (E): C 174.698 174.698 175.176 -0.478 RESID 98 (E): CA 53.830 53.830 54.865 -1.035 RESID 98 (E): CB 28.870 28.870 29.761 -0.891 RESID 98 (E): H 8.642 8.642 8.733 -0.091 RESID 99 (P): C 177.311 177.311 176.544 0.767 RESID 99 (P): CA 62.255 62.255 62.052 0.203 RESID 100 (R): N 122.208 122.208 120.601 1.607 RESID 100 (R): C 178.541 178.541 178.558 -0.017 RESID 100 (R): CA 52.801 52.801 55.182 -2.381 RESID 100 (R): CB 29.642 29.642 31.776 -2.134 RESID 100 (R): H 9.697 9.697 8.596 1.101 RESID 101 (G): N 117.170 117.170 109.278 7.892 RESID 101 (G): C 176.082 176.082 176.108 -0.026 RESID 101 (G): CA 48.020 48.020 47.398 0.622 RESID 101 (G): H 11.573 11.573 9.239 2.334 RESID 102 (S): N 115.094 115.094 115.575 -0.481 RESID 102 (S): C 176.937 176.937 175.826 1.111 RESID 102 (S): CA 60.434 60.434 61.147 -0.713 RESID 102 (S): CB 61.273 61.273 62.279 -1.006 RESID 102 (S): H 9.196 9.196 8.429 0.767 RESID 103 (D): N 123.328 123.328 123.805 -0.477 RESID 103 (D): C 179.792 179.792 178.080 1.712 RESID 103 (D): CA 56.436 56.436 57.049 -0.613 RESID 103 (D): CB 40.620 40.620 40.390 0.230 RESID 103 (D): H 7.310 7.310 7.362 -0.052 RESID 104 (I): N 126.102 126.102 119.030 7.072 RESID 104 (I): C 172.720 172.720 176.525 -3.805 RESID 104 (I): CA 65.307 65.307 64.021 1.286 RESID 104 (I): CB 35.733 35.733 37.456 -1.723 RESID 104 (I): H 7.372 7.372 7.465 -0.093 RESID 105 (A): N 112.554 112.554 118.247 -5.693 RESID 105 (A): C 177.247 177.247 177.576 -0.329 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.138 -1.555 RESID 105 (A): H 6.904 6.904 7.559 -0.655 RESID 106 (G): N 102.538 102.538 106.876 -4.338 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.744 -0.817 RESID 106 (G): H 6.898 6.898 7.273 -0.375 RESID 107 (T): N 113.544 113.544 114.896 -1.352 RESID 107 (T): C 177.016 177.016 175.792 1.224 RESID 107 (T): CA 63.516 63.516 64.991 -1.475 RESID 107 (T): CB 68.163 68.163 68.911 -0.748 RESID 107 (T): H 8.163 8.163 7.930 0.233 RESID 108 (T): N 106.573 106.573 111.987 -5.414 RESID 108 (T): C 173.268 173.268 173.981 -0.713 RESID 108 (T): CA 60.605 60.605 61.755 -1.150 RESID 108 (T): CB 68.841 68.841 69.756 -0.915 RESID 108 (T): H 7.075 7.075 7.596 -0.521 RESID 109 (S): N 112.536 112.536 116.146 -3.610 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.288 -3.587 RESID 109 (S): CB 65.895 65.895 64.692 1.203 RESID 109 (S): H 7.060 7.060 7.919 -0.859 RESID 110 (T): N 113.004 113.004 116.826 -3.822 RESID 110 (T): C 175.876 175.876 175.449 0.427 RESID 110 (T): CA 59.162 59.162 61.657 -2.495 RESID 110 (T): CB 70.769 70.769 70.230 0.539 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.723 -2.756 RESID 111 (L): C 178.174 178.174 178.256 -0.082 RESID 111 (L): CA 56.860 56.860 58.157 -1.297 RESID 111 (L): CB 39.984 39.984 41.558 -1.574 RESID 111 (L): H 8.741 8.741 8.608 0.133 RESID 112 (Q): N 116.024 116.024 117.846 -1.822 RESID 112 (Q): C 179.694 179.694 177.921 1.773 RESID 112 (Q): CA 59.104 59.104 59.694 -0.590 RESID 112 (Q): CB 26.831 26.831 27.741 -0.910 RESID 112 (Q): H 8.081 8.081 8.732 -0.651 RESID 113 (E): N 121.141 121.141 118.627 2.514 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.334 -0.976 RESID 113 (E): CB 28.283 28.283 28.667 -0.384 RESID 113 (E): H 7.593 7.593 8.478 -0.885 RESID 114 (Q): N 118.198 118.198 119.607 -1.409 RESID 114 (Q): C 178.242 178.242 178.773 -0.531 RESID 114 (Q): CA 59.583 59.583 59.383 0.200 RESID 114 (Q): CB 26.944 26.944 28.912 -1.968 RESID 114 (Q): H 7.933 7.933 8.206 -0.273 RESID 115 (I): N 118.448 118.448 120.033 -1.585 RESID 115 (I): C 179.560 179.560 178.151 1.409 RESID 115 (I): CA 65.155 65.155 64.947 0.208 RESID 115 (I): CB 37.279 37.279 37.717 -0.438 RESID 115 (I): H 8.568 8.568 8.632 -0.064 RESID 116 (G): N 111.302 111.302 107.984 3.318 RESID 116 (G): C 176.050 176.050 176.780 -0.730 RESID 116 (G): CA 46.771 46.771 46.910 -0.139 RESID 116 (G): H 8.091 8.091 8.213 -0.122 RESID 117 (W): N 121.876 121.876 123.464 -1.588 RESID 117 (W): C 178.942 178.942 178.241 0.701 RESID 117 (W): CA 61.621 61.621 59.693 1.928 RESID 117 (W): CB 26.857 26.857 29.302 -2.445 RESID 117 (W): H 8.199 8.199 8.045 0.154 RESID 118 (M): N 116.528 116.528 117.684 -1.156 RESID 118 (M): C 177.384 177.384 177.268 0.116 RESID 118 (M): CA 59.275 59.275 58.834 0.441 RESID 118 (M): CB 33.959 33.959 33.051 0.908 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 109.344 -4.308 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.667 60.667 61.495 -0.828 RESID 119 (T): CB 69.513 69.513 69.630 -0.117 RESID 119 (T): H 7.840 7.840 7.842 -0.002 RESID 120 (H): N 123.828 123.828 123.735 0.093 RESID 120 (H): CA 56.865 56.865 57.139 -0.274 RESID 120 (H): CB 28.064 28.064 31.151 -3.087 RESID 120 (H): H 7.160 7.160 7.756 -0.597 RESID 121 (N): N 119.862 119.862 120.513 -0.651 RESID 121 (N): C 172.676 172.676 173.921 -1.245 RESID 121 (N): CA 48.832 48.832 51.183 -2.351 RESID 121 (N): CB 39.097 39.097 38.423 0.674 RESID 121 (N): H 7.310 7.310 7.636 -0.326 RESID 123 (P): C 177.534 177.534 176.291 1.243 RESID 123 (P): CA 63.741 63.741 63.279 0.462 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.343 0.582 RESID 124 (I): C 176.283 176.283 174.698 1.585 RESID 124 (I): CA 58.730 58.730 58.053 0.677 RESID 124 (I): CB 37.233 37.233 38.403 -1.170 RESID 124 (I): H 8.174 8.174 8.549 -0.375 RESID 125 (P): C 176.868 176.868 176.950 -0.082 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 30.038 -2.256 RESID 126 (V): N 116.272 116.272 119.089 -2.817 RESID 126 (V): C 176.584 176.584 177.213 -0.629 RESID 126 (V): CA 65.369 65.369 65.528 -0.159 RESID 126 (V): CB 29.835 29.835 30.654 -0.819 RESID 126 (V): H 8.968 8.968 8.042 0.926 RESID 127 (G): N 106.453 106.453 108.289 -1.836 RESID 127 (G): C 174.703 174.703 175.623 -0.920 RESID 127 (G): CA 46.759 46.759 47.242 -0.483 RESID 127 (G): H 7.649 7.649 8.353 -0.704 RESID 128 (E): N 121.659 121.659 122.047 -0.388 RESID 128 (E): C 179.564 179.564 178.783 0.781 RESID 128 (E): CA 57.803 57.803 58.963 -1.160 RESID 128 (E): CB 28.427 28.427 29.477 -1.050 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.084 1.435 RESID 129 (I): C 176.160 176.160 177.308 -1.148 RESID 129 (I): CA 64.796 64.796 64.951 -0.155 RESID 129 (I): CB 37.048 37.048 37.563 -0.515 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.461 -2.301 RESID 130 (Y): C 178.253 178.253 177.083 1.170 RESID 130 (Y): CA 55.169 55.169 59.826 -4.657 RESID 130 (Y): CB 35.832 35.832 37.793 -1.961 RESID 130 (Y): H 7.161 7.161 7.630 -0.469 RESID 131 (K): N 116.788 116.788 119.494 -2.706 RESID 131 (K): C 177.725 177.725 178.568 -0.843 RESID 131 (K): CA 59.987 59.987 59.772 0.215 RESID 131 (K): CB 31.065 31.065 32.158 -1.093 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.645 -1.619 RESID 132 (R): C 179.174 179.174 178.755 0.419 RESID 132 (R): CA 59.443 59.443 59.577 -0.134 RESID 132 (R): CB 28.352 28.352 30.017 -1.665 RESID 132 (R): H 7.443 7.443 7.768 -0.325 RESID 133 (W): N 122.221 122.221 118.546 3.675 RESID 133 (W): C 178.412 178.412 178.939 -0.527 RESID 133 (W): CA 57.964 57.964 58.847 -0.883 RESID 133 (W): CB 28.473 28.473 28.592 -0.119 RESID 133 (W): H 7.838 7.838 7.539 0.299 RESID 134 (I): N 119.651 119.651 120.012 -0.361 RESID 134 (I): C 178.206 178.206 178.262 -0.056 RESID 134 (I): CA 64.967 64.967 65.784 -0.817 RESID 134 (I): CB 36.899 36.899 37.456 -0.557 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.011 1.552 RESID 135 (I): C 178.458 178.458 178.083 0.375 RESID 135 (I): CA 65.746 65.746 65.366 0.380 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.122 0.599 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.839 1.828 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.217 -0.022 RESID 137 (G): N 108.300 108.300 106.764 1.536 RESID 137 (G): C 175.559 175.559 176.135 -0.576 RESID 137 (G): CA 47.114 47.114 47.157 -0.044 RESID 137 (G): H 8.104 8.104 7.996 0.108 RESID 138 (L): N 123.101 123.101 122.551 0.550 RESID 138 (L): C 178.850 178.850 178.633 0.217 RESID 138 (L): CA 57.568 57.568 57.745 -0.177 RESID 138 (L): CB 40.986 40.986 41.590 -0.604 RESID 138 (L): H 9.333 9.333 8.328 1.005 RESID 139 (N): N 117.852 117.852 117.656 0.196 RESID 139 (N): C 177.742 177.742 177.357 0.385 RESID 139 (N): CA 56.533 56.533 56.527 0.006 RESID 139 (N): CB 38.540 38.540 38.353 0.187 RESID 139 (N): H 8.600 8.600 8.321 0.279 RESID 140 (K): N 119.693 119.693 120.532 -0.839 RESID 140 (K): C 178.941 178.941 179.063 -0.122 RESID 140 (K): CA 59.532 59.532 58.481 1.051 RESID 140 (K): CB 31.590 31.590 32.002 -0.412 RESID 140 (K): H 7.498 7.498 7.561 -0.063 RESID 141 (I): N 120.496 120.496 120.503 -0.007 RESID 141 (I): C 178.242 178.242 177.524 0.718 RESID 141 (I): CA 64.715 64.715 65.567 -0.852 RESID 141 (I): CB 37.361 37.361 38.071 -0.710 RESID 141 (I): H 7.830 7.830 7.842 -0.012 RESID 142 (V): N 118.907 118.907 120.511 -1.604 RESID 142 (V): C 178.837 178.837 176.847 1.990 RESID 142 (V): CA 65.073 65.073 65.910 -0.837 RESID 142 (V): CB 30.815 30.815 31.965 -1.150 RESID 142 (V): H 8.405 8.405 8.139 0.266 RESID 143 (R): N 118.053 118.053 117.002 1.051 RESID 143 (R): C 177.905 177.905 179.115 -1.210 RESID 143 (R): CA 57.985 57.985 58.877 -0.892 RESID 143 (R): CB 29.022 29.022 30.345 -1.323 RESID 143 (R): H 7.497 7.497 7.867 -0.370 RESID 144 (M): N 117.938 117.938 118.558 -0.620 RESID 144 (M): C 177.038 177.038 176.271 0.767 RESID 144 (M): CA 57.002 57.002 57.602 -0.600 RESID 144 (M): CB 31.937 31.937 33.605 -1.668 RESID 144 (M): H 7.794 7.794 7.539 0.255 RESID 145 (Y): N 117.996 117.996 120.918 -2.922 RESID 145 (Y): C 175.823 175.823 174.095 1.728 RESID 145 (Y): CA 58.392 58.392 58.117 0.275 RESID 145 (Y): CB 38.055 38.055 38.023 0.033 RESID 145 (Y): H 7.957 7.957 7.815 0.142 RESID 146 (S): N 117.703 117.703 123.348 -5.645 RESID 146 (S): CA 55.843 55.843 57.846 -2.003 RESID 146 (S): CB 62.819 62.819 63.134 -0.315 RESID 146 (S): H 7.816 7.816 7.875 -0.059 RESID 147 (P): C 177.307 177.307 176.202 1.105 RESID 147 (P): CA 62.982 62.982 62.513 0.469 RESID 147 (P): CB 31.105 31.105 32.353 -1.248 RESID 148 (T): N 114.189 114.189 110.955 3.234 RESID 148 (T): C 174.384 174.384 173.756 0.628 RESID 148 (T): CA 61.754 61.754 60.737 1.017 RESID 148 (T): CB 69.126 69.126 70.633 -1.507 RESID 148 (T): H 8.243 8.243 8.005 0.238 RESID 149 (S): N 118.039 118.039 117.111 0.928 RESID 149 (S): C 176.049 176.049 173.365 2.684 RESID 149 (S): CA 57.084 57.084 58.383 -1.299 RESID 149 (S): CB 63.773 63.773 64.131 -0.358 RESID 149 (S): H 8.209 8.209 8.463 -0.254 RESID 150 (I): N 123.218 123.218 124.370 -1.152 RESID 150 (I): C 175.838 175.838 174.803 1.035 RESID 150 (I): CA 61.409 61.409 61.424 -0.015 RESID 150 (I): CB 37.304 37.304 37.388 -0.083 RESID 150 (I): H 8.462 8.462 8.630 -0.168 RESID 151 (L): N 120.025 120.025 123.586 -3.561 RESID 151 (L): C 177.716 177.716 176.541 1.175 RESID 151 (L): CA 56.064 56.064 57.531 -1.467 RESID 151 (L): CB 40.557 40.557 41.535 -0.978 RESID 151 (L): H 7.571 7.571 8.016 -0.445 RESID 152 (D): N 116.908 116.908 113.313 3.595 RESID 152 (D): C 175.895 175.895 175.611 0.284 RESID 152 (D): CA 53.746 53.746 53.059 0.687 RESID 152 (D): CB 41.286 41.286 40.068 1.218 RESID 152 (D): H 7.630 7.630 8.383 -0.753 RESID 153 (I): N 122.319 122.319 123.908 -1.589 RESID 153 (I): C 173.853 173.853 174.814 -0.961 RESID 153 (I): CA 59.638 59.638 60.878 -1.240 RESID 153 (I): CB 34.747 34.747 35.855 -1.108 RESID 153 (I): H 7.403 7.403 7.358 0.045 RESID 154 (R): N 124.387 124.387 126.158 -1.771 RESID 154 (R): C 175.827 175.827 175.105 0.722 RESID 154 (R): CA 53.765 53.765 53.991 -0.226 RESID 154 (R): CB 31.680 31.680 32.727 -1.048 RESID 154 (R): H 8.139 8.139 7.904 0.235 RESID 155 (Q): N 127.249 127.249 125.529 1.720 RESID 155 (Q): C 177.138 177.138 176.276 0.862 RESID 155 (Q): CA 55.402 55.402 56.202 -0.800 RESID 155 (Q): CB 26.369 26.369 29.026 -2.657 RESID 155 (Q): H 7.672 7.672 7.674 -0.002 RESID 156 (G): N 116.938 116.938 113.549 3.389 RESID 156 (G): C 173.487 173.487 174.876 -1.389 RESID 156 (G): CA 44.636 44.636 43.374 1.262 RESID 156 (G): H 9.758 9.758 8.916 0.842 RESID 157 (P): C 177.032 177.032 177.350 -0.318 RESID 157 (P): CA 65.230 65.230 64.669 0.561 RESID 157 (P): CB 29.734 29.734 32.154 -2.420 RESID 158 (K): N 115.461 115.461 117.366 -1.905 RESID 158 (K): C 175.647 175.647 175.698 -0.051 RESID 158 (K): CA 53.583 53.583 55.101 -1.518 RESID 158 (K): CB 31.253 31.253 33.058 -1.805 RESID 158 (K): H 8.450 8.450 8.014 0.436 RESID 159 (E): N 126.095 126.095 122.264 3.831 RESID 159 (E): C 174.613 174.613 174.752 -0.139 RESID 159 (E): CA 53.043 53.043 53.706 -0.663 RESID 159 (E): CB 30.960 30.960 30.245 0.715 RESID 159 (E): H 6.953 6.953 7.578 -0.625 RESID 160 (P): C 177.565 177.565 176.969 0.596 RESID 160 (P): CA 62.981 62.981 63.225 -0.244 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.885 3.402 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.535 62.535 62.419 0.116 RESID 161 (F): CB 38.448 38.448 39.766 -1.317 RESID 161 (F): H 9.394 9.394 9.168 0.226 RESID 162 (R): N 116.012 116.012 117.522 -1.510 RESID 162 (R): C 177.306 177.306 177.817 -0.511 RESID 162 (R): CA 59.309 59.309 59.121 0.188 RESID 162 (R): CB 28.973 28.973 29.024 -0.051 RESID 162 (R): H 8.971 8.971 8.278 0.693 RESID 163 (D): N 119.311 119.311 120.225 -0.914 RESID 163 (D): C 178.200 178.200 177.689 0.511 RESID 163 (D): CA 56.674 56.674 56.520 0.153 RESID 163 (D): CB 39.404 39.404 40.746 -1.342 RESID 163 (D): H 6.904 6.904 7.735 -0.831 RESID 164 (Y): N 124.751 124.751 121.794 2.957 RESID 164 (Y): C 175.827 175.827 177.611 -1.784 RESID 164 (Y): CA 59.022 59.022 60.886 -1.864 RESID 164 (Y): CB 37.334 37.334 38.224 -0.890 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.894 1.557 RESID 165 (V): C 177.809 177.809 177.716 0.093 RESID 165 (V): CA 65.890 65.890 66.816 -0.926 RESID 165 (V): CB 30.516 30.516 31.096 -0.580 RESID 165 (V): H 8.199 8.199 7.983 0.216 RESID 166 (D): N 117.911 117.911 119.453 -1.542 RESID 166 (D): C 178.810 178.810 178.610 0.200 RESID 166 (D): CA 57.211 57.211 57.405 -0.194 RESID 166 (D): CB 40.419 40.419 40.599 -0.180 RESID 166 (D): H 7.436 7.436 7.767 -0.331 RESID 167 (R): N 119.417 119.417 119.477 -0.060 RESID 167 (R): C 178.956 178.956 178.687 0.269 RESID 167 (R): CA 59.500 59.500 59.025 0.475 RESID 167 (R): CB 29.748 29.748 29.827 -0.079 RESID 167 (R): H 7.846 7.846 7.926 -0.080 RESID 168 (F): N 124.802 124.802 121.497 3.305 RESID 168 (F): C 177.173 177.173 177.084 0.089 RESID 168 (F): CA 61.738 61.738 61.899 -0.161 RESID 168 (F): CB 38.397 38.397 38.770 -0.373 RESID 168 (F): H 8.937 8.937 8.574 0.363 RESID 169 (Y): N 116.773 116.773 119.538 -2.765 RESID 169 (Y): C 178.933 178.933 177.332 1.601 RESID 169 (Y): CA 62.795 62.795 61.761 1.034 RESID 169 (Y): CB 36.463 36.463 38.587 -2.124 RESID 169 (Y): H 8.588 8.588 8.720 -0.132 RESID 170 (K): N 121.137 121.137 119.621 1.516 RESID 170 (K): C 179.460 179.460 178.984 0.476 RESID 170 (K): CA 59.469 59.469 59.859 -0.390 RESID 170 (K): CB 31.416 31.416 32.316 -0.900 RESID 170 (K): H 8.188 8.188 8.347 -0.159 RESID 171 (T): N 117.164 117.164 116.320 0.844 RESID 171 (T): C 175.757 175.757 176.553 -0.796 RESID 171 (T): CA 65.985 65.985 66.248 -0.263 RESID 171 (T): CB 67.866 67.866 68.687 -0.821 RESID 171 (T): H 7.593 7.593 7.857 -0.264 RESID 172 (L): N 122.652 122.652 122.614 0.038 RESID 172 (L): C 178.272 178.272 178.108 0.164 RESID 172 (L): CA 57.093 57.093 57.471 -0.379 RESID 172 (L): CB 41.061 41.061 41.390 -0.329 RESID 172 (L): H 7.822 7.822 8.078 -0.256 RESID 173 (R): N 116.836 116.836 117.776 -0.940 RESID 173 (R): C 177.861 177.861 177.724 0.137 RESID 173 (R): CA 57.454 57.454 57.872 -0.418 RESID 173 (R): CB 28.836 28.836 29.427 -0.591 RESID 173 (R): H 7.868 7.868 7.922 -0.054 RESID 174 (A): N 122.072 122.072 118.604 3.468 RESID 174 (A): C 178.754 178.754 177.269 1.485 RESID 174 (A): CA 53.140 53.140 52.325 0.815 RESID 174 (A): CB 17.696 17.696 19.142 -1.446 RESID 174 (A): H 7.502 7.502 7.255 0.247 RESID 175 (E): N 118.608 118.608 119.449 -0.841 RESID 175 (E): CA 56.862 56.862 55.538 1.325 RESID 175 (E): CB 29.061 29.061 30.509 -1.448 RESID 175 (E): H 7.891 7.891 7.390 0.501 RESID 176 (Q): C 176.010 176.010 174.660 1.350 RESID 176 (Q): CA 55.871 55.871 54.937 0.934 RESID 176 (Q): CB 27.612 27.612 27.127 0.485 RESID 177 (A): N 123.211 123.211 125.053 -1.842 RESID 177 (A): C 177.935 177.935 175.807 2.128 RESID 177 (A): CA 52.492 52.492 50.911 1.581 RESID 177 (A): CB 18.267 18.267 21.305 -3.038 RESID 177 (A): H 7.910 7.910 7.773 0.137 RESID 178 (S): N 114.405 114.405 114.397 0.008 RESID 178 (S): C 174.829 174.829 176.484 -1.655 RESID 178 (S): CA 57.818 57.818 58.028 -0.210 RESID 178 (S): CB 63.324 63.324 64.379 -1.055 RESID 178 (S): H 8.050 8.050 8.371 -0.321 RESID 179 (Q): N 121.601 121.601 122.676 -1.075 RESID 179 (Q): CA 56.477 56.477 59.178 -2.701 RESID 179 (Q): CB 28.612 28.612 28.697 -0.085 RESID 179 (Q): H 8.387 8.387 8.951 -0.564 RESID 182 (K): C 177.038 177.038 178.739 -1.701 RESID 183 (N): N 119.440 119.440 118.922 0.518 RESID 183 (N): C 175.535 175.535 177.106 -1.571 RESID 183 (N): CA 53.510 53.510 56.072 -2.562 RESID 183 (N): CB 38.063 38.063 38.292 -0.229 RESID 183 (N): H 8.361 8.361 8.319 0.042 RESID 184 (A): N 123.874 123.874 122.136 1.738 RESID 184 (A): C 178.395 178.395 179.473 -1.078 RESID 184 (A): CA 53.252 53.252 55.105 -1.853 RESID 184 (A): CB 18.013 18.013 18.313 -0.300 RESID 184 (A): H 8.113 8.113 7.638 0.475 RESID 185 (A): N 122.374 122.374 121.268 1.106 RESID 185 (A): C 179.011 179.011 179.408 -0.397 RESID 185 (A): CA 52.991 52.991 55.605 -2.614 RESID 185 (A): CB 17.509 17.509 18.465 -0.956 RESID 185 (A): H 8.228 8.228 7.873 0.355 RESID 186 (T): N 114.868 114.868 111.405 3.463 RESID 186 (T): C 175.524 175.524 176.605 -1.081 RESID 186 (T): CA 64.805 64.805 65.924 -1.119 RESID 186 (T): CB 68.599 68.599 68.829 -0.230 RESID 186 (T): H 8.065 8.065 8.028 0.037 RESID 187 (E): N 120.429 120.429 121.092 -0.663 RESID 187 (E): C 177.966 177.966 177.779 0.187 RESID 187 (E): CA 59.121 59.121 58.615 0.506 RESID 187 (E): CB 28.388 28.388 30.300 -1.913 RESID 187 (E): H 8.501 8.501 8.170 0.331 RESID 188 (T): N 113.138 113.138 110.004 3.134 RESID 188 (T): C 176.432 176.432 175.883 0.549 RESID 188 (T): CA 64.518 64.518 63.382 1.136 RESID 188 (T): CB 68.412 68.412 70.467 -2.055 RESID 188 (T): H 7.655 7.655 8.195 -0.540 RESID 189 (L): N 123.675 123.675 124.826 -1.151 RESID 189 (L): C 177.464 177.464 177.741 -0.277 RESID 189 (L): CA 57.020 57.020 58.047 -1.028 RESID 189 (L): CB 41.061 41.061 41.805 -0.744 RESID 189 (L): H 7.774 7.774 7.797 -0.023 RESID 190 (L): N 119.986 119.986 119.373 0.613 RESID 190 (L): C 180.380 180.380 177.870 2.510 RESID 190 (L): CA 57.020 57.020 57.357 -0.337 RESID 190 (L): CB 40.622 40.622 41.255 -0.633 RESID 190 (L): H 7.555 7.555 7.639 -0.084 RESID 191 (V): N 117.204 117.204 114.647 2.557 RESID 191 (V): C 177.419 177.419 178.824 -1.405 RESID 191 (V): CA 65.633 65.633 65.390 0.243 RESID 191 (V): CB 30.956 30.956 31.712 -0.756 RESID 191 (V): H 7.362 7.362 7.451 -0.089 RESID 192 (Q): N 117.410 117.410 121.345 -3.935 RESID 192 (Q): C 177.688 177.688 177.715 -0.027 RESID 192 (Q): CA 58.390 58.390 58.575 -0.185 RESID 192 (Q): CB 27.993 27.993 28.635 -0.642 RESID 192 (Q): H 7.833 7.833 8.577 -0.744 RESID 193 (N): N 115.828 115.828 115.266 0.562 RESID 193 (N): C 174.885 174.885 173.964 0.921 RESID 193 (N): CA 52.412 52.412 52.780 -0.368 RESID 193 (N): CB 37.762 37.762 39.207 -1.445 RESID 193 (N): H 7.754 7.754 8.442 -0.688 RESID 194 (A): N 124.973 124.973 122.568 2.405 RESID 194 (A): C 175.707 175.707 176.800 -1.093 RESID 194 (A): CA 51.299 51.299 51.938 -0.639 RESID 194 (A): CB 17.899 17.899 19.633 -1.734 RESID 194 (A): H 7.223 7.223 7.470 -0.247 RESID 195 (N): N 119.681 119.681 119.718 -0.037 RESID 195 (N): C 172.979 172.979 175.367 -2.388 RESID 195 (N): CA 50.977 50.977 52.211 -1.234 RESID 195 (N): CB 34.826 34.826 37.650 -2.824 RESID 195 (N): H 8.998 8.998 8.218 0.780 RESID 196 (P): C 178.957 178.957 178.171 0.786 RESID 196 (P): CA 66.313 66.313 66.033 0.280 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.262 -0.290 RESID 197 (D): C 179.114 179.114 178.276 0.838 RESID 197 (D): CA 56.882 56.882 56.297 0.585 RESID 197 (D): CB 40.323 40.323 40.733 -0.410 RESID 197 (D): H 7.626 7.626 9.167 -1.541 RESID 198 (C): N 116.920 116.920 120.033 -3.113 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.542 1.570 RESID 198 (C): CB 27.065 27.065 27.716 -0.651 RESID 198 (C): H 8.484 8.484 8.020 0.464 RESID 199 (K): N 122.047 122.047 121.157 0.890 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.598 0.805 RESID 200 (T): N 113.368 113.368 112.652 0.716 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.763 0.456 RESID 200 (T): CB 68.305 68.305 68.409 -0.104 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.306 0.116 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.417 -1.245 RESID 202 (L): C 180.658 180.658 178.977 1.681 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.411 0.953 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.905 0.392 RESID 203 (K): CB 30.704 30.704 32.576 -1.872 RESID 203 (K): H 8.407 8.407 8.456 -0.049 RESID 204 (A): N 120.509 120.509 121.034 -0.525 RESID 204 (A): C 178.811 178.811 177.611 1.200 RESID 204 (A): CA 52.929 52.929 51.785 1.145 RESID 204 (A): CB 17.493 17.493 19.329 -1.836 RESID 204 (A): H 7.076 7.076 7.421 -0.345 RESID 205 (L): N 118.566 118.566 120.265 -1.699 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.116 1.774 RESID 205 (L): CB 41.396 41.396 42.807 -1.411 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.537 -2.560 RESID 206 (G): C 171.732 171.732 175.021 -3.289 RESID 206 (G): CA 43.912 43.912 44.322 -0.410 RESID 206 (G): H 7.392 7.392 8.387 -0.995 RESID 207 (P): C 178.103 178.103 177.599 0.504 RESID 207 (P): CA 63.017 63.017 63.920 -0.904 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.981 3.009 RESID 208 (G): C 174.548 174.548 173.581 0.967 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.926 -1.255 RESID 209 (A): C 177.737 177.737 177.460 0.277 RESID 209 (A): CA 52.003 52.003 52.455 -0.452 RESID 209 (A): CB 18.649 18.649 19.467 -0.818 RESID 209 (A): H 7.060 7.060 7.812 -0.752 RESID 210 (T): N 113.573 113.573 118.786 -5.213 RESID 210 (T): C 175.876 175.876 175.921 -0.045 RESID 210 (T): CA 59.969 59.969 61.245 -1.276 RESID 210 (T): CB 70.921 70.921 70.071 0.850 RESID 210 (T): H 8.509 8.509 7.815 0.694 RESID 211 (L): N 122.818 122.818 125.830 -3.012 RESID 211 (L): C 179.156 179.156 178.395 0.761 RESID 211 (L): CA 57.717 57.717 58.340 -0.623 RESID 211 (L): CB 40.094 40.094 41.517 -1.423 RESID 211 (L): H 8.808 8.808 8.734 0.074 RESID 212 (E): N 117.954 117.954 118.410 -0.456 RESID 212 (E): C 179.562 179.562 178.980 0.582 RESID 212 (E): CA 59.912 59.912 60.114 -0.202 RESID 212 (E): CB 28.175 28.175 28.844 -0.669 RESID 212 (E): H 8.486 8.486 8.953 -0.467 RESID 213 (E): N 120.923 120.923 119.132 1.791 RESID 213 (E): C 180.145 180.145 179.223 0.922 RESID 213 (E): CA 59.008 59.008 59.334 -0.327 RESID 213 (E): CB 28.702 28.702 29.332 -0.630 RESID 213 (E): H 7.686 7.686 7.445 0.241 RESID 214 (M): N 120.367 120.367 119.092 1.275 RESID 214 (M): C 177.479 177.479 178.418 -0.939 RESID 214 (M): CA 59.799 59.799 59.754 0.045 RESID 214 (M): CB 32.189 32.189 32.683 -0.494 RESID 214 (M): H 8.438 8.438 8.444 -0.006 RESID 215 (M): N 117.265 117.265 119.332 -2.067 RESID 215 (M): C 179.727 179.727 178.173 1.554 RESID 215 (M): CA 58.940 58.940 58.481 0.459 RESID 215 (M): CB 31.807 31.807 32.074 -0.267 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 115.230 1.835 RESID 216 (T): C 176.723 176.723 177.243 -0.520 RESID 216 (T): CA 66.075 66.075 66.730 -0.655 RESID 216 (T): CB 68.120 68.120 68.674 -0.554 RESID 216 (T): H 8.238 8.238 8.008 0.230 RESID 217 (A): N 123.284 123.284 124.567 -1.283 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.433 -0.005 RESID 217 (A): CB 18.026 18.026 18.532 -0.506 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.306 -4.988 RESID 218 (C): C 175.569 175.569 174.059 1.510 RESID 218 (C): CA 59.945 59.945 57.880 2.065 RESID 218 (C): CB 27.627 27.627 28.200 -0.573 RESID 218 (C): H 7.318 7.318 7.662 -0.344 RESID 219 (Q): N 122.549 122.549 121.593 0.956 RESID 219 (Q): C 176.515 176.515 176.313 0.202 RESID 219 (Q): CA 57.863 57.863 57.315 0.548 RESID 219 (Q): CB 27.685 27.685 28.910 -1.226 RESID 219 (Q): H 7.437 7.437 7.432 0.005 RESID 220 (G): N 110.115 110.115 114.021 -3.906 RESID 220 (G): C 174.546 174.546 174.046 0.500 RESID 220 (G): CA 44.931 44.931 45.420 -0.490 RESID 220 (G): H 8.555 8.555 8.704 -0.149 N HA C CA CB H RESID 3 (V): -0.376 ----- -0.294 -1.848 -2.172 -0.117 RESID 4 (Q): 0.694 ----- 1.030 0.153 -0.820 -0.255 RESID 5 (N): 0.987 ----- 0.027 -3.437 -0.930 0.038 RESID 6 (L): -2.864 ----- 1.367 -0.245 -1.429 -0.466 RESID 7 (Q): -1.579 ----- -0.082 0.253 -0.491 -0.453 RESID 8 (G): 0.645 ----- 0.238 -0.064 ----- 0.466 RESID 9 (Q): 1.036 ----- -0.324 -1.198 -0.672 -0.183 RESID 10 (M): -1.517 ----- -0.056 -0.628 -0.687 -0.214 RESID 11 (V): -3.587 ----- 0.016 0.268 -1.661 0.053 RESID 12 (H): -1.489 ----- ----- 1.221 0.892 0.168 RESID 13 (Q): -0.955 ----- 0.213 -0.256 0.643 0.109 RESID 14 (A): -2.633 ----- 0.152 -0.479 -1.576 0.099 RESID 15 (I): -0.360 ----- -1.869 -0.264 -0.677 -0.285 RESID 16 (S): 1.203 ----- -0.010 -0.867 -1.178 -0.024 RESID 17 (P): ----- ----- 0.845 -0.455 -0.629 ----- RESID 18 (R): -0.759 ----- 1.251 0.109 -0.347 0.237 RESID 19 (T): 1.852 ----- -0.888 -1.171 -0.758 0.259 RESID 20 (L): 0.033 ----- -0.274 -0.775 -1.269 -0.456 RESID 21 (N): -1.269 ----- -0.107 -0.902 -0.546 0.182 RESID 22 (A): -1.218 ----- ----- -0.689 -0.716 -0.338 RESID 23 (W): ----- ----- -2.203 -2.083 -0.548 ----- RESID 24 (V): 0.080 ----- 0.430 0.022 -0.544 0.090 RESID 25 (K): -3.457 ----- 0.055 -1.032 -1.535 0.180 RESID 26 (V): ----- ----- -0.338 -1.184 ----- ----- RESID 27 (V): 1.659 ----- 1.261 -0.827 -0.905 -0.135 RESID 28 (E): 1.018 ----- -0.619 -0.483 -0.530 0.612 RESID 29 (E): -2.117 ----- -0.346 -0.056 -0.341 -0.015 RESID 30 (K): -4.083 ----- 1.001 0.928 1.544 0.011 RESID 31 (A): 0.128 ----- -2.961 -1.921 -1.516 0.463 RESID 32 (F): 0.149 ----- 0.371 3.168 -1.159 0.010 RESID 33 (S): -5.215 ----- -1.218 -0.446 0.158 -0.381 RESID 34 (P): ----- ----- 0.181 0.327 -1.014 ----- RESID 35 (E): 0.475 ----- -1.176 -0.669 0.273 -0.276 RESID 36 (V): -2.554 ----- -1.169 -1.524 -0.544 0.148 RESID 37 (I): -0.948 ----- 0.404 0.023 -1.438 -0.091 RESID 38 (P): ----- ----- 1.346 -1.048 -1.762 ----- RESID 39 (M): -0.789 ----- -1.096 0.012 -0.739 -0.590 RESID 40 (F): -0.123 ----- 1.434 -0.167 -1.230 -0.144 RESID 41 (S): 0.234 ----- 0.348 1.137 ----- 0.324 RESID 42 (A): -0.289 ----- 0.116 -0.281 -1.461 0.274 RESID 44 (S): 0.239 ----- 0.548 -0.043 -0.268 -0.201 RESID 45 (E): 1.946 ----- 0.555 0.204 -1.246 -0.177 RESID 46 (G): 3.534 ----- 0.552 0.170 ----- 0.636 RESID 47 (A): -4.624 ----- 1.167 0.671 -0.143 -0.093 RESID 48 (T): -6.585 ----- -0.085 -0.771 0.479 0.672 RESID 49 (P): ----- ----- -1.562 0.431 -1.919 ----- RESID 50 (Q): -0.882 ----- 0.966 0.655 0.066 0.127 RESID 51 (D): 0.091 ----- -0.803 -0.082 0.165 0.239 RESID 52 (L): 0.400 ----- 0.016 -0.411 -2.289 -0.261 RESID 53 (N): 0.718 ----- 0.522 -0.123 -1.761 0.221 RESID 54 (T): 2.167 ----- 0.244 -0.094 -1.194 0.364 RESID 55 (M): 0.086 ----- 0.090 0.373 -0.445 -0.075 RESID 56 (L): 0.071 ----- -0.107 -0.483 -1.183 0.471 RESID 57 (N): -1.013 ----- -0.228 -1.554 -1.156 -0.183 RESID 58 (T): -3.313 ----- -0.970 -1.617 -0.148 -0.344 RESID 59 (V): 5.059 ----- -0.990 2.059 -1.265 -0.198 RESID 60 (G): 2.649 ----- -0.839 -2.361 ----- 0.643 RESID 61 (G): 0.500 ----- -1.471 -1.083 ----- -0.179 RESID 62 (H): -2.821 ----- ----- -0.664 0.537 0.450 RESID 63 (Q): -4.902 ----- 1.052 0.340 -1.485 0.365 RESID 64 (A): 0.091 ----- 1.333 -0.568 -1.162 0.157 RESID 65 (A): 0.247 ----- -0.073 -0.583 -1.052 -0.317 RESID 66 (M): -3.035 ----- 1.385 -2.787 -2.898 -0.156 RESID 67 (Q): 1.257 ----- 0.168 -0.780 -1.946 -0.070 RESID 68 (M): 0.993 ----- 0.731 0.708 -0.167 -0.188 RESID 69 (L): 3.201 ----- -0.480 0.503 -0.437 -0.194 RESID 70 (K): -0.680 ----- 0.147 -0.857 -1.462 -0.049 RESID 71 (E): 1.285 ----- 0.110 -0.075 -0.816 0.224 RESID 72 (T): 0.338 ----- -0.533 -0.402 -0.585 0.066 RESID 73 (I): 0.912 ----- -0.747 -0.712 -0.881 -0.253 RESID 74 (N): -0.684 ----- 1.211 -0.957 -1.325 -0.364 RESID 75 (E): 1.843 ----- 0.931 -0.438 -1.024 0.046 RESID 76 (E): 2.132 ----- 0.964 -0.665 -2.294 -0.014 RESID 77 (A): 3.019 ----- -0.693 -0.437 -1.345 0.303 RESID 78 (A): -0.497 ----- 1.136 -0.412 -1.485 -0.244 RESID 79 (E): 2.008 ----- 0.110 -0.794 -1.217 -0.037 RESID 80 (W): -1.381 ----- 1.714 0.675 -0.845 -0.440 RESID 81 (D): 1.190 ----- 0.203 0.283 -1.425 -0.009 RESID 82 (R): 2.345 ----- -0.450 0.531 -0.415 0.374 RESID 83 (L): -0.556 ----- -0.467 -1.750 -0.802 -0.172 RESID 84 (H): 1.630 ----- ----- -0.078 -2.289 -0.101 RESID 85 (P): ----- ----- 0.405 0.234 -1.263 ----- RESID 86 (V): 1.041 ----- 0.916 -0.934 -0.254 -0.125 RESID 87 (H): -0.156 ----- ----- -0.119 -1.706 0.285 RESID 88 (A): -0.607 ----- -0.409 -0.681 -1.073 -0.088 RESID 89 (G): 0.276 ----- -1.693 -0.121 ----- -0.278 RESID 90 (P): ----- ----- 0.725 -0.032 -1.241 ----- RESID 91 (I): 0.093 ----- -0.344 -0.043 -0.188 0.042 RESID 92 (A): 0.154 ----- -1.896 -0.862 -1.446 -0.100 RESID 93 (P): ----- ----- 0.987 -0.877 -1.246 ----- RESID 94 (G): 8.535 ----- 0.372 -0.041 ----- 0.469 RESID 95 (Q): 1.541 ----- 0.062 -0.162 -2.497 -0.106 RESID 96 (M): 1.338 ----- 0.630 0.046 -1.617 0.022 RESID 97 (R): -2.962 ----- -0.968 -1.699 -2.362 0.085 RESID 98 (E): -1.553 ----- -0.478 -1.035 -0.891 -0.091 RESID 99 (P): ----- ----- 0.767 0.203 ----- ----- RESID 100 (R): 1.607 ----- -0.017 -2.381 -2.134 1.101 RESID 101 (G): 7.892 ----- -0.026 0.622 ----- 2.334 RESID 102 (S): -0.481 ----- 1.111 -0.713 -1.006 0.767 RESID 103 (D): -0.477 ----- 1.712 -0.613 0.230 -0.052 RESID 104 (I): 7.072 ----- -3.805 1.286 -1.723 -0.093 RESID 105 (A): -5.693 ----- -0.329 -1.536 -1.555 -0.655 RESID 106 (G): -4.338 ----- -1.769 -0.817 ----- -0.375 RESID 107 (T): -1.352 ----- 1.224 -1.475 -0.748 0.233 RESID 108 (T): -5.414 ----- -0.713 -1.150 -0.915 -0.521 RESID 109 (S): -3.610 ----- 0.912 -3.587 1.203 -0.859 RESID 110 (T): -3.822 ----- 0.427 -2.495 0.539 0.455 RESID 111 (L): -2.756 ----- -0.082 -1.297 -1.574 0.133 RESID 112 (Q): -1.822 ----- 1.773 -0.590 -0.910 -0.651 RESID 113 (E): 2.514 ----- -1.293 -0.976 -0.384 -0.885 RESID 114 (Q): -1.409 ----- -0.531 0.200 -1.968 -0.273 RESID 115 (I): -1.585 ----- 1.409 0.208 -0.438 -0.064 RESID 116 (G): 3.318 ----- -0.730 -0.139 ----- -0.122 RESID 117 (W): -1.588 ----- 0.701 1.928 -2.445 0.154 RESID 118 (M): -1.156 ----- 0.116 0.441 0.908 0.097 RESID 119 (T): -4.308 ----- -0.762 -0.828 -0.117 -0.002 RESID 120 (H): 0.093 ----- ----- -0.274 -3.087 -0.597 RESID 121 (N): -0.651 ----- -1.245 -2.351 0.674 -0.326 RESID 123 (P): ----- ----- 1.243 0.462 -0.446 ----- RESID 124 (I): 0.582 ----- 1.585 0.677 -1.170 -0.375 RESID 125 (P): ----- ----- -0.082 0.384 -2.256 ----- RESID 126 (V): -2.817 ----- -0.629 -0.159 -0.819 0.926 RESID 127 (G): -1.836 ----- -0.920 -0.483 ----- -0.704 RESID 128 (E): -0.388 ----- 0.781 -1.160 -1.050 -0.077 RESID 129 (I): 1.435 ----- -1.148 -0.155 -0.515 0.060 RESID 130 (Y): -2.301 ----- 1.170 -4.657 -1.961 -0.469 RESID 131 (K): -2.706 ----- -0.843 0.215 -1.093 0.077 RESID 132 (R): -1.619 ----- 0.419 -0.134 -1.665 -0.325 RESID 133 (W): 3.675 ----- -0.527 -0.883 -0.119 0.299 RESID 134 (I): -0.361 ----- -0.056 -0.817 -0.557 0.445 RESID 135 (I): 1.552 ----- 0.375 0.380 -1.100 0.599 RESID 136 (L): 1.996 ----- 1.828 0.321 -1.096 -0.022 RESID 137 (G): 1.536 ----- -0.576 -0.044 ----- 0.108 RESID 138 (L): 0.550 ----- 0.217 -0.177 -0.604 1.005 RESID 139 (N): 0.196 ----- 0.385 0.006 0.187 0.279 RESID 140 (K): -0.839 ----- -0.122 1.051 -0.412 -0.063 RESID 141 (I): -0.007 ----- 0.718 -0.852 -0.710 -0.012 RESID 142 (V): -1.604 ----- 1.990 -0.837 -1.150 0.266 RESID 143 (R): 1.051 ----- -1.210 -0.892 -1.323 -0.370 RESID 144 (M): -0.620 ----- 0.767 -0.600 -1.668 0.255 RESID 145 (Y): -2.922 ----- 1.728 0.275 0.033 0.142 RESID 146 (S): -5.645 ----- ----- -2.003 -0.315 -0.059 RESID 147 (P): ----- ----- 1.105 0.469 -1.248 ----- RESID 148 (T): 3.234 ----- 0.628 1.017 -1.507 0.238 RESID 149 (S): 0.928 ----- 2.684 -1.299 -0.358 -0.254 RESID 150 (I): -1.152 ----- 1.035 -0.015 -0.083 -0.168 RESID 151 (L): -3.561 ----- 1.175 -1.467 -0.978 -0.445 RESID 152 (D): 3.595 ----- 0.284 0.687 1.218 -0.753 RESID 153 (I): -1.589 ----- -0.961 -1.240 -1.108 0.045 RESID 154 (R): -1.771 ----- 0.722 -0.226 -1.048 0.235 RESID 155 (Q): 1.720 ----- 0.862 -0.800 -2.657 -0.002 RESID 156 (G): 3.389 ----- -1.389 1.262 ----- 0.842 RESID 157 (P): ----- ----- -0.318 0.561 -2.420 ----- RESID 158 (K): -1.905 ----- -0.051 -1.518 -1.805 0.436 RESID 159 (E): 3.831 ----- -0.139 -0.663 0.715 -0.625 RESID 160 (P): ----- ----- 0.596 -0.244 -0.572 ----- RESID 161 (F): 3.402 ----- -0.114 0.116 -1.317 0.226 RESID 162 (R): -1.510 ----- -0.511 0.188 -0.051 0.693 RESID 163 (D): -0.914 ----- 0.511 0.153 -1.342 -0.831 RESID 164 (Y): 2.957 ----- -1.784 -1.864 -0.890 -0.080 RESID 165 (V): 1.557 ----- 0.093 -0.926 -0.580 0.216 RESID 166 (D): -1.542 ----- 0.200 -0.194 -0.180 -0.331 RESID 167 (R): -0.060 ----- 0.269 0.475 -0.079 -0.080 RESID 168 (F): 3.305 ----- 0.089 -0.161 -0.373 0.363 RESID 169 (Y): -2.765 ----- 1.601 1.034 -2.124 -0.132 RESID 170 (K): 1.516 ----- 0.476 -0.390 -0.900 -0.159 RESID 171 (T): 0.844 ----- -0.796 -0.263 -0.821 -0.264 RESID 172 (L): 0.038 ----- 0.164 -0.379 -0.329 -0.256 RESID 173 (R): -0.940 ----- 0.137 -0.418 -0.591 -0.054 RESID 174 (A): 3.468 ----- 1.485 0.815 -1.446 0.247 RESID 175 (E): -0.841 ----- ----- 1.325 -1.448 0.501 RESID 176 (Q): ----- ----- 1.350 0.934 0.485 ----- RESID 177 (A): -1.842 ----- 2.128 1.581 -3.038 0.137 RESID 178 (S): 0.008 ----- -1.655 -0.210 -1.055 -0.321 RESID 179 (Q): -1.075 ----- ----- -2.701 -0.085 -0.564 RESID 182 (K): ----- ----- -1.701 ----- ----- ----- RESID 183 (N): 0.518 ----- -1.571 -2.562 -0.229 0.042 RESID 184 (A): 1.738 ----- -1.078 -1.853 -0.300 0.475 RESID 185 (A): 1.106 ----- -0.397 -2.614 -0.956 0.355 RESID 186 (T): 3.463 ----- -1.081 -1.119 -0.230 0.037 RESID 187 (E): -0.663 ----- 0.187 0.506 -1.913 0.331 RESID 188 (T): 3.134 ----- 0.549 1.136 -2.055 -0.540 RESID 189 (L): -1.151 ----- -0.277 -1.028 -0.744 -0.023 RESID 190 (L): 0.613 ----- 2.510 -0.337 -0.633 -0.084 RESID 191 (V): 2.557 ----- -1.405 0.243 -0.756 -0.089 RESID 192 (Q): -3.935 ----- -0.027 -0.185 -0.642 -0.744 RESID 193 (N): 0.562 ----- 0.921 -0.368 -1.445 -0.688 RESID 194 (A): 2.405 ----- -1.093 -0.639 -1.734 -0.247 RESID 195 (N): -0.037 ----- -2.388 -1.234 -2.824 0.780 RESID 196 (P): ----- ----- 0.786 0.280 -0.610 ----- RESID 197 (D): -0.290 ----- 0.838 0.585 -0.410 -1.541 RESID 198 (C): -3.113 ----- 0.546 1.570 -0.651 0.464 RESID 199 (K): 0.890 ----- -0.462 0.854 -1.012 0.805 RESID 200 (T): 0.716 ----- -0.141 0.456 -0.104 -0.188 RESID 201 (I): 0.997 ----- 0.116 -0.005 -0.587 -0.342 RESID 202 (L): -1.245 ----- 1.681 -0.628 -0.448 -0.084 RESID 203 (K): 0.953 ----- 1.246 0.392 -1.872 -0.049 RESID 204 (A): -0.525 ----- 1.200 1.145 -1.836 -0.345 RESID 205 (L): -1.699 ----- 0.981 1.774 -1.411 0.134 RESID 206 (G): -2.560 ----- -3.289 -0.410 ----- -0.995 RESID 207 (P): ----- ----- 0.504 -0.904 -1.161 ----- RESID 208 (G): 3.009 ----- 0.967 0.462 ----- 0.368 RESID 209 (A): -1.255 ----- 0.277 -0.452 -0.818 -0.752 RESID 210 (T): -5.213 ----- -0.045 -1.276 0.850 0.694 RESID 211 (L): -3.012 ----- 0.761 -0.623 -1.423 0.074 RESID 212 (E): -0.456 ----- 0.582 -0.202 -0.669 -0.467 RESID 213 (E): 1.791 ----- 0.922 -0.327 -0.630 0.241 RESID 214 (M): 1.275 ----- -0.939 0.045 -0.494 -0.006 RESID 215 (M): -2.067 ----- 1.554 0.459 -0.267 0.277 RESID 216 (T): 1.835 ----- -0.520 -0.655 -0.554 0.230 RESID 217 (A): -1.283 ----- 0.993 -0.005 -0.506 -0.278 RESID 218 (C): -4.988 ----- 1.510 2.065 -0.573 -0.344 RESID 219 (Q): 0.956 ----- 0.202 0.548 -1.226 0.005 RESID 220 (G): -3.906 ----- 0.500 -0.490 ----- -0.149 DATA CS_STAT_INFO N RMS: 2.433 ppm Count: 196 Average Difference: 0.164 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 206 Average Difference: -0.101 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 214 Average Difference: 0.344 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 196 Average Difference: 0.927 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 196 Average Difference: 0.004 +/- 0.428 ppm ############################################################################ For conformer 81: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.116 4.675 RESID 2 (I): C 175.063 175.063 174.700 0.363 RESID 2 (I): CA 60.065 60.065 59.796 0.269 RESID 2 (I): CB 36.867 36.867 41.202 -4.335 RESID 2 (I): H 8.831 8.831 8.023 0.808 RESID 3 (V): N 123.354 123.354 123.766 -0.412 RESID 3 (V): C 173.617 173.617 173.896 -0.279 RESID 3 (V): CA 58.823 58.823 60.672 -1.849 RESID 3 (V): CB 34.329 34.329 36.466 -2.137 RESID 3 (V): H 8.860 8.860 8.977 -0.117 RESID 4 (Q): N 122.481 122.481 121.702 0.779 RESID 4 (Q): C 176.888 176.888 175.895 0.993 RESID 4 (Q): CA 54.550 54.550 54.428 0.122 RESID 4 (Q): CB 29.830 29.830 30.651 -0.821 RESID 4 (Q): H 8.296 8.296 8.560 -0.264 RESID 5 (N): N 124.947 124.947 123.965 0.982 RESID 5 (N): C 177.119 177.119 177.104 0.015 RESID 5 (N): CA 50.735 50.735 54.156 -3.421 RESID 5 (N): CB 38.044 38.044 38.945 -0.901 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 122.063 -2.880 RESID 6 (L): C 178.117 178.117 176.846 1.271 RESID 6 (L): CA 56.988 56.988 57.239 -0.251 RESID 6 (L): CB 40.486 40.486 41.913 -1.427 RESID 6 (L): H 8.105 8.105 8.550 -0.445 RESID 7 (Q): N 116.388 116.388 117.977 -1.589 RESID 7 (Q): C 176.227 176.227 176.273 -0.046 RESID 7 (Q): CA 55.791 55.791 55.593 0.199 RESID 7 (Q): CB 27.704 27.704 28.378 -0.674 RESID 7 (Q): H 7.501 7.501 7.954 -0.453 RESID 8 (G): N 108.183 108.183 107.573 0.610 RESID 8 (G): C 174.173 174.173 173.920 0.253 RESID 8 (G): CA 45.064 45.064 45.122 -0.058 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.453 1.034 RESID 9 (Q): C 175.131 175.131 175.448 -0.317 RESID 9 (Q): CA 53.886 53.886 55.085 -1.199 RESID 9 (Q): CB 28.735 28.735 29.408 -0.673 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.723 -1.513 RESID 10 (M): C 175.932 175.932 175.986 -0.054 RESID 10 (M): CA 53.785 53.785 54.391 -0.606 RESID 10 (M): CB 30.347 30.347 31.020 -0.673 RESID 10 (M): H 8.400 8.400 8.612 -0.212 RESID 11 (V): N 120.416 120.416 123.983 -3.567 RESID 11 (V): C 174.205 174.205 174.188 0.017 RESID 11 (V): CA 59.235 59.235 59.003 0.232 RESID 11 (V): CB 34.596 34.596 36.275 -1.679 RESID 11 (V): H 9.040 9.040 8.988 0.052 RESID 12 (H): N 121.909 121.909 123.444 -1.535 RESID 12 (H): CA 56.870 56.870 55.414 1.456 RESID 12 (H): CB 31.668 31.668 30.739 0.929 RESID 12 (H): H 8.642 8.642 8.455 0.187 RESID 13 (Q): N 126.082 126.082 126.920 -0.838 RESID 13 (Q): C 173.720 173.720 173.589 0.131 RESID 13 (Q): CA 53.626 53.626 53.850 -0.224 RESID 13 (Q): CB 31.475 31.475 30.804 0.671 RESID 13 (Q): H 7.896 7.896 7.853 0.043 RESID 14 (A): N 125.781 125.781 128.167 -2.386 RESID 14 (A): C 178.131 178.131 177.946 0.185 RESID 14 (A): CA 51.739 51.739 52.345 -0.606 RESID 14 (A): CB 18.009 18.009 19.563 -1.554 RESID 14 (A): H 8.247 8.247 8.091 0.156 RESID 15 (I): N 121.877 121.877 122.223 -0.346 RESID 15 (I): C 174.650 174.650 176.537 -1.887 RESID 15 (I): CA 61.603 61.603 61.891 -0.288 RESID 15 (I): CB 37.613 37.613 38.290 -0.677 RESID 15 (I): H 8.202 8.202 8.476 -0.274 RESID 16 (S): N 123.697 123.697 122.486 1.211 RESID 16 (S): C 174.298 174.298 174.308 -0.010 RESID 16 (S): CA 55.836 55.836 56.704 -0.868 RESID 16 (S): CB 63.057 63.057 64.237 -1.179 RESID 16 (S): H 8.384 8.384 8.411 -0.027 RESID 17 (P): C 178.827 178.827 178.254 0.573 RESID 17 (P): CA 64.869 64.869 65.258 -0.389 RESID 17 (P): CB 31.142 31.142 31.847 -0.705 RESID 18 (R): N 116.504 116.504 116.607 -0.103 RESID 18 (R): C 179.351 179.351 178.607 0.744 RESID 18 (R): CA 58.833 58.833 59.006 -0.173 RESID 18 (R): CB 28.926 28.926 29.540 -0.614 RESID 18 (R): H 7.897 7.897 7.662 0.235 RESID 19 (T): N 119.908 119.908 118.755 1.153 RESID 19 (T): C 175.817 175.817 176.579 -0.762 RESID 19 (T): CA 65.762 65.762 66.907 -1.145 RESID 19 (T): CB 67.762 67.762 68.486 -0.724 RESID 19 (T): H 7.618 7.618 7.392 0.226 RESID 20 (L): N 121.346 121.346 121.307 0.039 RESID 20 (L): C 178.591 178.591 178.886 -0.295 RESID 20 (L): CA 57.830 57.830 58.600 -0.770 RESID 20 (L): CB 40.426 40.426 41.699 -1.273 RESID 20 (L): H 7.956 7.956 8.419 -0.463 RESID 21 (N): N 116.331 116.331 117.596 -1.265 RESID 21 (N): C 177.526 177.526 177.628 -0.102 RESID 21 (N): CA 55.679 55.679 56.652 -0.973 RESID 21 (N): CB 37.657 37.657 38.200 -0.543 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.729 -1.203 RESID 22 (A): CA 54.428 54.428 55.118 -0.690 RESID 22 (A): CB 17.409 17.409 18.132 -0.723 RESID 22 (A): H 7.702 7.702 8.040 -0.338 RESID 23 (W): C 175.906 175.906 177.671 -1.765 RESID 23 (W): CA 58.122 58.122 60.245 -2.123 RESID 23 (W): CB 29.341 29.341 29.828 -0.486 RESID 24 (V): N 118.480 118.480 118.425 0.055 RESID 24 (V): C 178.306 178.306 177.889 0.417 RESID 24 (V): CA 66.097 66.097 66.066 0.031 RESID 24 (V): CB 30.675 30.675 31.220 -0.544 RESID 24 (V): H 8.221 8.221 8.134 0.087 RESID 25 (K): N 118.035 118.035 121.476 -3.441 RESID 25 (K): C 178.704 178.704 178.657 0.047 RESID 25 (K): CA 58.386 58.386 59.408 -1.022 RESID 25 (K): CB 30.792 30.792 32.318 -1.526 RESID 25 (K): H 7.698 7.698 7.520 0.178 RESID 26 (V): C 177.469 177.469 177.810 -0.341 RESID 26 (V): CA 65.601 65.601 66.793 -1.192 RESID 27 (V): N 120.533 120.533 118.886 1.647 RESID 27 (V): C 179.017 179.017 177.766 1.251 RESID 27 (V): CA 65.302 65.302 66.143 -0.841 RESID 27 (V): CB 29.846 29.846 30.759 -0.913 RESID 27 (V): H 7.246 7.246 7.390 -0.144 RESID 28 (E): N 119.999 119.999 119.117 0.882 RESID 28 (E): C 178.548 178.548 179.019 -0.471 RESID 28 (E): CA 58.829 58.829 59.305 -0.476 RESID 28 (E): CB 28.996 28.996 29.477 -0.481 RESID 28 (E): H 8.163 8.163 7.567 0.596 RESID 29 (E): N 116.358 116.358 118.497 -2.139 RESID 29 (E): C 178.425 178.425 178.779 -0.354 RESID 29 (E): CA 58.042 58.042 58.102 -0.060 RESID 29 (E): CB 29.953 29.953 30.297 -0.344 RESID 29 (E): H 8.002 8.002 8.026 -0.024 RESID 30 (K): N 115.943 115.943 120.046 -4.103 RESID 30 (K): C 176.723 176.723 175.721 1.002 RESID 30 (K): CA 54.979 54.979 54.075 0.904 RESID 30 (K): CB 31.428 31.428 29.890 1.538 RESID 30 (K): H 8.310 8.310 8.304 0.006 RESID 31 (A): N 123.665 123.665 123.552 0.113 RESID 31 (A): C 174.015 174.015 176.991 -2.976 RESID 31 (A): CA 52.642 52.642 54.603 -1.961 RESID 31 (A): CB 16.588 16.588 18.203 -1.615 RESID 31 (A): H 7.781 7.781 7.334 0.447 RESID 32 (F): N 113.862 113.862 113.731 0.131 RESID 32 (F): C 174.661 174.661 174.217 0.444 RESID 32 (F): CA 57.609 57.609 54.555 3.054 RESID 32 (F): CB 36.578 36.578 37.806 -1.228 RESID 32 (F): H 7.179 7.179 7.209 -0.030 RESID 33 (S): N 114.864 114.864 119.761 -4.897 RESID 33 (S): C 173.330 173.330 174.789 -1.459 RESID 33 (S): CA 56.575 56.575 56.334 0.241 RESID 33 (S): CB 62.710 62.710 62.935 -0.225 RESID 33 (S): H 7.105 7.105 7.431 -0.326 RESID 34 (P): C 178.587 178.587 178.187 0.400 RESID 34 (P): CA 65.758 65.758 65.328 0.431 RESID 34 (P): CB 30.853 30.853 31.787 -0.934 RESID 35 (E): N 116.240 116.240 115.598 0.642 RESID 35 (E): C 177.344 177.344 178.164 -0.820 RESID 35 (E): CA 58.325 58.325 58.902 -0.577 RESID 35 (E): CB 28.896 28.896 28.478 0.418 RESID 35 (E): H 8.506 8.506 8.456 0.050 RESID 36 (V): N 117.206 117.206 119.730 -2.524 RESID 36 (V): C 176.812 176.812 178.005 -1.193 RESID 36 (V): CA 64.643 64.643 66.162 -1.519 RESID 36 (V): CB 30.708 30.708 31.249 -0.541 RESID 36 (V): H 8.179 8.179 8.013 0.166 RESID 37 (I): N 119.576 119.576 120.517 -0.941 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.259 0.035 RESID 37 (I): CB 34.031 34.031 35.461 -1.430 RESID 37 (I): H 7.438 7.438 7.521 -0.083 RESID 38 (P): C 180.208 180.208 178.863 1.345 RESID 38 (P): CA 64.991 64.991 66.030 -1.039 RESID 38 (P): CB 29.647 29.647 31.404 -1.757 RESID 39 (M): N 116.413 116.413 117.178 -0.765 RESID 39 (M): C 177.328 177.328 178.429 -1.101 RESID 39 (M): CA 57.774 57.774 57.616 0.158 RESID 39 (M): CB 31.107 31.107 31.792 -0.685 RESID 39 (M): H 7.024 7.024 7.609 -0.585 RESID 40 (F): N 120.989 120.989 121.168 -0.179 RESID 40 (F): C 178.739 178.739 177.372 1.367 RESID 40 (F): CA 61.458 61.458 61.637 -0.179 RESID 40 (F): CB 37.571 37.571 38.803 -1.232 RESID 40 (F): H 8.736 8.736 8.886 -0.150 RESID 41 (S): N 114.834 114.834 114.598 0.236 RESID 41 (S): C 175.784 175.784 175.442 0.342 RESID 41 (S): CA 61.979 61.979 60.852 1.127 RESID 41 (S): H 8.329 8.329 8.005 0.324 RESID 42 (A): N 122.458 122.458 122.749 -0.291 RESID 42 (A): C 180.324 180.324 180.232 0.092 RESID 42 (A): CA 54.372 54.372 54.645 -0.273 RESID 42 (A): CB 17.418 17.418 18.886 -1.468 RESID 42 (A): H 7.710 7.710 7.436 0.274 RESID 44 (S): N 109.668 109.668 109.506 0.162 RESID 44 (S): C 174.789 174.789 174.259 0.530 RESID 44 (S): CA 57.032 57.032 57.049 -0.017 RESID 44 (S): CB 62.801 62.801 63.021 -0.220 RESID 44 (S): H 7.079 7.079 7.297 -0.218 RESID 45 (E): N 125.622 125.622 123.607 2.015 RESID 45 (E): C 178.227 178.227 177.675 0.552 RESID 45 (E): CA 57.752 57.752 57.547 0.205 RESID 45 (E): CB 28.288 28.288 29.546 -1.258 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.197 3.631 RESID 46 (G): C 174.318 174.318 173.776 0.542 RESID 46 (G): CA 45.438 45.438 45.270 0.168 RESID 46 (G): H 9.212 9.212 8.566 0.646 RESID 47 (A): N 120.284 120.284 124.906 -4.622 RESID 47 (A): C 178.457 178.457 177.280 1.177 RESID 47 (A): CA 52.699 52.699 52.027 0.672 RESID 47 (A): CB 19.291 19.291 19.437 -0.146 RESID 47 (A): H 7.416 7.416 7.508 -0.092 RESID 48 (T): N 109.449 109.449 115.979 -6.530 RESID 48 (T): C 174.625 174.625 174.725 -0.100 RESID 48 (T): CA 59.499 59.499 60.271 -0.772 RESID 48 (T): CB 68.913 68.913 68.418 0.495 RESID 48 (T): H 8.718 8.718 8.026 0.692 RESID 49 (P): C 176.943 176.943 178.493 -1.550 RESID 49 (P): CA 66.751 66.751 66.397 0.354 RESID 49 (P): CB 29.736 29.736 31.617 -1.881 RESID 50 (Q): N 116.424 116.424 117.299 -0.875 RESID 50 (Q): C 178.919 178.919 177.931 0.988 RESID 50 (Q): CA 59.693 59.693 59.063 0.630 RESID 50 (Q): CB 28.084 28.084 28.031 0.053 RESID 50 (Q): H 8.342 8.342 7.908 0.434 RESID 51 (D): N 120.826 120.826 120.741 0.085 RESID 51 (D): C 178.224 178.224 179.024 -0.800 RESID 51 (D): CA 57.228 57.228 57.305 -0.077 RESID 51 (D): CB 40.617 40.617 40.449 0.168 RESID 51 (D): H 7.919 7.919 7.676 0.243 RESID 52 (L): N 120.317 120.317 120.079 0.238 RESID 52 (L): C 178.982 178.982 179.101 -0.119 RESID 52 (L): CA 57.690 57.690 57.984 -0.295 RESID 52 (L): CB 39.442 39.442 41.757 -2.314 RESID 52 (L): H 8.039 8.039 8.345 -0.306 RESID 53 (N): N 118.163 118.163 117.438 0.725 RESID 53 (N): C 178.149 178.149 177.632 0.517 RESID 53 (N): CA 56.040 56.040 56.165 -0.125 RESID 53 (N): CB 36.716 36.716 38.485 -1.769 RESID 53 (N): H 8.595 8.595 8.372 0.223 RESID 54 (T): N 120.183 120.183 118.001 2.182 RESID 54 (T): C 177.093 177.093 176.863 0.230 RESID 54 (T): CA 66.747 66.747 66.842 -0.095 RESID 54 (T): CB 67.605 67.605 68.796 -1.191 RESID 54 (T): H 8.362 8.362 8.002 0.360 RESID 55 (M): N 120.374 120.374 120.249 0.125 RESID 55 (M): C 179.477 179.477 179.392 0.085 RESID 55 (M): CA 59.922 59.922 59.556 0.366 RESID 55 (M): CB 32.091 32.091 32.523 -0.432 RESID 55 (M): H 7.905 7.905 7.985 -0.080 RESID 56 (L): N 121.034 121.034 120.941 0.093 RESID 56 (L): C 178.977 178.977 179.085 -0.108 RESID 56 (L): CA 57.690 57.690 58.170 -0.481 RESID 56 (L): CB 40.223 40.223 41.420 -1.197 RESID 56 (L): H 8.525 8.525 8.066 0.459 RESID 57 (N): N 116.447 116.447 117.497 -1.050 RESID 57 (N): C 177.102 177.102 177.298 -0.196 RESID 57 (N): CA 54.773 54.773 56.343 -1.570 RESID 57 (N): CB 37.490 37.490 38.627 -1.137 RESID 57 (N): H 8.375 8.375 8.569 -0.194 RESID 58 (T): N 111.724 111.724 115.129 -3.405 RESID 58 (T): C 174.958 174.958 175.938 -0.980 RESID 58 (T): CA 63.653 63.653 65.272 -1.619 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.834 -0.351 RESID 59 (V): N 120.153 120.153 115.039 5.114 RESID 59 (V): C 175.994 175.994 177.038 -1.044 RESID 59 (V): CA 62.564 62.564 60.555 2.009 RESID 59 (V): CB 30.523 30.523 31.827 -1.304 RESID 59 (V): H 7.307 7.307 7.535 -0.228 RESID 60 (G): N 113.309 113.309 110.822 2.487 RESID 60 (G): C 174.472 174.472 175.306 -0.834 RESID 60 (G): CA 44.892 44.892 47.315 -2.423 RESID 60 (G): H 8.197 8.197 7.590 0.607 RESID 61 (G): N 108.981 108.981 108.503 0.478 RESID 61 (G): C 173.931 173.931 175.364 -1.433 RESID 61 (G): CA 44.938 44.938 45.984 -1.046 RESID 61 (G): H 8.205 8.205 8.383 -0.178 RESID 62 (H): N 119.423 119.423 122.113 -2.690 RESID 62 (H): CA 55.375 55.375 55.849 -0.473 RESID 62 (H): CB 28.338 28.338 27.597 0.741 RESID 62 (H): H 8.249 8.249 7.739 0.510 RESID 63 (Q): N 120.112 120.112 124.967 -4.855 RESID 63 (Q): C 178.619 178.619 177.562 1.057 RESID 63 (Q): CA 60.016 60.016 59.673 0.342 RESID 63 (Q): CB 27.470 27.470 28.943 -1.473 RESID 63 (Q): H 8.312 8.312 7.968 0.344 RESID 64 (A): N 122.070 122.070 121.976 0.094 RESID 64 (A): C 180.645 180.645 179.311 1.334 RESID 64 (A): CA 54.363 54.363 54.938 -0.575 RESID 64 (A): CB 16.830 16.830 18.013 -1.183 RESID 64 (A): H 8.646 8.646 8.501 0.145 RESID 65 (A): N 122.101 122.101 121.879 0.222 RESID 65 (A): C 179.165 179.165 179.235 -0.070 RESID 65 (A): CA 54.323 54.323 54.908 -0.585 RESID 65 (A): CB 17.403 17.403 18.442 -1.039 RESID 65 (A): H 7.938 7.938 8.254 -0.316 RESID 66 (M): N 115.922 115.922 118.961 -3.039 RESID 66 (M): C 179.437 179.437 178.050 1.387 RESID 66 (M): CA 56.210 56.210 58.990 -2.780 RESID 66 (M): CB 29.680 29.680 32.568 -2.888 RESID 66 (M): H 8.328 8.328 8.486 -0.158 RESID 67 (Q): N 120.598 120.598 119.597 1.001 RESID 67 (Q): C 178.374 178.374 178.456 -0.082 RESID 67 (Q): CA 58.420 58.420 59.143 -0.723 RESID 67 (Q): CB 26.882 26.882 28.666 -1.784 RESID 67 (Q): H 8.174 8.174 8.148 0.026 RESID 68 (M): N 119.693 119.693 118.303 1.390 RESID 68 (M): C 179.669 179.669 178.994 0.675 RESID 68 (M): CA 58.406 58.406 57.584 0.822 RESID 68 (M): CB 31.717 31.717 32.032 -0.315 RESID 68 (M): H 7.557 7.557 7.724 -0.167 RESID 69 (L): N 123.248 123.248 120.021 3.227 RESID 69 (L): C 178.454 178.454 178.931 -0.477 RESID 69 (L): CA 58.521 58.521 58.022 0.499 RESID 69 (L): CB 40.712 40.712 41.154 -0.442 RESID 69 (L): H 8.287 8.287 8.480 -0.193 RESID 70 (K): N 119.528 119.528 120.420 -0.892 RESID 70 (K): C 178.891 178.891 178.708 0.183 RESID 70 (K): CA 59.369 59.369 60.332 -0.963 RESID 70 (K): CB 30.800 30.800 32.311 -1.511 RESID 70 (K): H 8.306 8.306 8.380 -0.074 RESID 71 (E): N 119.059 119.059 118.104 0.955 RESID 71 (E): C 179.464 179.464 179.250 0.214 RESID 71 (E): CA 59.103 59.103 59.380 -0.277 RESID 71 (E): CB 28.395 28.395 29.583 -1.188 RESID 71 (E): H 8.163 8.163 7.960 0.203 RESID 72 (T): N 117.976 117.976 117.325 0.651 RESID 72 (T): C 175.916 175.916 176.349 -0.433 RESID 72 (T): CA 66.907 66.907 67.300 -0.393 RESID 72 (T): CB 68.163 68.163 68.776 -0.613 RESID 72 (T): H 7.794 7.794 7.705 0.089 RESID 73 (I): N 122.293 122.293 121.366 0.927 RESID 73 (I): C 176.844 176.844 177.577 -0.733 RESID 73 (I): CA 65.347 65.347 66.047 -0.700 RESID 73 (I): CB 37.020 37.020 37.898 -0.878 RESID 73 (I): H 8.260 8.260 8.510 -0.250 RESID 74 (N): N 116.956 116.956 117.649 -0.693 RESID 74 (N): C 178.642 178.642 177.441 1.201 RESID 74 (N): CA 55.588 55.588 56.551 -0.963 RESID 74 (N): CB 37.023 37.023 38.350 -1.327 RESID 74 (N): H 8.165 8.165 8.529 -0.364 RESID 75 (E): N 122.128 122.128 120.305 1.823 RESID 75 (E): C 179.549 179.549 178.660 0.889 RESID 75 (E): CA 58.896 58.896 59.341 -0.445 RESID 75 (E): CB 28.408 28.408 29.423 -1.015 RESID 75 (E): H 7.915 7.915 7.866 0.049 RESID 76 (E): N 120.857 120.857 118.715 2.142 RESID 76 (E): C 179.419 179.419 178.454 0.965 RESID 76 (E): CA 57.647 57.647 58.319 -0.672 RESID 76 (E): CB 26.078 26.078 28.375 -2.297 RESID 76 (E): H 8.090 8.090 8.097 -0.007 RESID 77 (A): N 124.318 124.318 121.286 3.032 RESID 77 (A): C 178.886 178.886 179.588 -0.702 RESID 77 (A): CA 54.437 54.437 54.876 -0.439 RESID 77 (A): CB 16.640 16.640 17.986 -1.346 RESID 77 (A): H 8.246 8.246 7.936 0.310 RESID 78 (A): N 119.667 119.667 120.267 -0.600 RESID 78 (A): C 181.374 181.374 179.687 1.687 RESID 78 (A): CA 54.261 54.261 54.917 -0.656 RESID 78 (A): CB 16.777 16.777 18.245 -1.468 RESID 78 (A): H 7.439 7.439 7.642 -0.203 RESID 79 (E): N 121.472 121.472 118.510 2.962 RESID 79 (E): C 178.435 178.435 178.469 -0.034 RESID 79 (E): CA 58.099 58.099 58.580 -0.481 RESID 79 (E): CB 28.086 28.086 29.333 -1.247 RESID 79 (E): H 7.696 7.696 7.645 0.051 RESID 80 (W): N 121.572 121.572 122.945 -1.373 RESID 80 (W): C 179.617 179.617 177.856 1.761 RESID 80 (W): CA 61.361 61.361 60.747 0.614 RESID 80 (W): CB 28.839 28.839 29.556 -0.717 RESID 80 (W): H 8.413 8.413 8.848 -0.435 RESID 81 (D): N 120.002 120.002 119.570 0.432 RESID 81 (D): C 178.558 178.558 178.225 0.333 RESID 81 (D): CA 57.136 57.136 56.870 0.267 RESID 81 (D): CB 38.951 38.951 40.416 -1.465 RESID 81 (D): H 8.161 8.161 8.177 -0.016 RESID 82 (R): N 121.010 121.010 118.866 2.144 RESID 82 (R): C 178.218 178.218 178.549 -0.331 RESID 82 (R): CA 58.773 58.773 58.201 0.572 RESID 82 (R): CB 29.605 29.605 30.046 -0.441 RESID 82 (R): H 7.766 7.766 7.344 0.422 RESID 83 (L): N 117.107 117.107 117.189 -0.082 RESID 83 (L): C 176.303 176.303 176.739 -0.436 RESID 83 (L): CA 54.728 54.728 56.429 -1.701 RESID 83 (L): CB 41.570 41.570 42.468 -0.898 RESID 83 (L): H 7.525 7.525 7.678 -0.153 RESID 84 (H): N 117.358 117.358 115.647 1.711 RESID 84 (H): CA 52.667 52.667 52.630 0.037 RESID 84 (H): CB 26.492 26.492 28.591 -2.099 RESID 84 (H): H 7.603 7.603 7.674 -0.071 RESID 85 (P): C 177.121 177.121 176.595 0.526 RESID 85 (P): CA 62.693 62.693 62.445 0.248 RESID 85 (P): CB 30.970 30.970 32.309 -1.339 RESID 86 (V): N 121.059 121.059 119.990 1.069 RESID 86 (V): C 176.303 176.303 175.349 0.954 RESID 86 (V): CA 61.702 61.702 62.543 -0.841 RESID 86 (V): CB 31.957 31.957 32.189 -0.232 RESID 86 (V): H 8.126 8.126 8.250 -0.124 RESID 87 (H): N 125.415 125.415 125.345 0.070 RESID 87 (H): CA 55.425 55.425 55.471 -0.046 RESID 87 (H): CB 29.192 29.192 30.296 -1.104 RESID 87 (H): H 8.746 8.746 8.387 0.359 RESID 88 (A): N 127.648 127.648 128.130 -0.482 RESID 88 (A): C 177.480 177.480 177.712 -0.232 RESID 88 (A): CA 51.855 51.855 52.606 -0.751 RESID 88 (A): CB 18.400 18.400 19.322 -0.922 RESID 88 (A): H 8.377 8.377 8.512 -0.135 RESID 89 (G): N 109.302 109.302 109.334 -0.032 RESID 89 (G): C 171.236 171.236 173.014 -1.778 RESID 89 (G): CA 43.948 43.948 43.970 -0.022 RESID 89 (G): H 7.929 7.929 8.250 -0.321 RESID 90 (P): C 176.953 176.953 176.390 0.563 RESID 90 (P): CA 62.511 62.511 62.457 0.054 RESID 90 (P): CB 31.228 31.228 32.411 -1.183 RESID 91 (I): N 122.181 122.181 122.101 0.080 RESID 91 (I): C 175.776 175.776 176.129 -0.353 RESID 91 (I): CA 59.711 59.711 59.784 -0.073 RESID 91 (I): CB 37.679 37.679 37.884 -0.205 RESID 91 (I): H 8.239 8.239 8.201 0.038 RESID 92 (A): N 130.746 130.746 130.606 0.140 RESID 92 (A): C 175.049 175.049 176.944 -1.895 RESID 92 (A): CA 50.054 50.054 50.925 -0.871 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.367 -0.107 RESID 93 (P): C 178.165 178.165 177.186 0.979 RESID 93 (P): CA 63.580 63.580 64.459 -0.879 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.648 8.627 RESID 94 (G): C 174.269 174.269 174.032 0.237 RESID 94 (G): CA 44.895 44.895 44.948 -0.053 RESID 94 (G): H 8.610 8.610 8.124 0.486 RESID 95 (Q): N 120.052 120.052 118.567 1.485 RESID 95 (Q): C 175.195 175.195 175.122 0.073 RESID 95 (Q): CA 54.175 54.175 54.367 -0.193 RESID 95 (Q): CB 28.925 28.925 31.504 -2.579 RESID 95 (Q): H 7.785 7.785 7.885 -0.100 RESID 96 (M): N 121.572 121.572 120.283 1.289 RESID 96 (M): C 176.072 176.072 175.388 0.684 RESID 96 (M): CA 54.297 54.297 54.144 0.153 RESID 96 (M): CB 33.491 33.491 35.081 -1.590 RESID 96 (M): H 8.414 8.414 8.390 0.024 RESID 97 (R): N 123.907 123.907 127.258 -3.351 RESID 97 (R): C 174.875 174.875 175.725 -0.850 RESID 97 (R): CA 54.851 54.851 56.659 -1.808 RESID 97 (R): CB 29.102 29.102 31.370 -2.268 RESID 97 (R): H 8.664 8.664 8.551 0.113 RESID 98 (E): N 123.482 123.482 124.538 -1.056 RESID 98 (E): C 174.698 174.698 175.247 -0.549 RESID 98 (E): CA 53.830 53.830 54.752 -0.922 RESID 98 (E): CB 28.870 28.870 29.753 -0.883 RESID 98 (E): H 8.642 8.642 8.783 -0.141 RESID 99 (P): C 177.311 177.311 176.489 0.822 RESID 99 (P): CA 62.255 62.255 62.063 0.192 RESID 100 (R): N 122.208 122.208 120.434 1.774 RESID 100 (R): C 178.541 178.541 178.479 0.062 RESID 100 (R): CA 52.801 52.801 55.127 -2.325 RESID 100 (R): CB 29.642 29.642 31.748 -2.106 RESID 100 (R): H 9.697 9.697 8.826 0.871 RESID 101 (G): N 117.170 117.170 109.271 7.899 RESID 101 (G): C 176.082 176.082 176.069 0.013 RESID 101 (G): CA 48.020 48.020 47.337 0.683 RESID 101 (G): H 11.573 11.573 9.276 2.297 RESID 102 (S): N 115.094 115.094 115.546 -0.452 RESID 102 (S): C 176.937 176.937 175.810 1.127 RESID 102 (S): CA 60.434 60.434 61.140 -0.706 RESID 102 (S): CB 61.273 61.273 62.273 -1.000 RESID 102 (S): H 9.196 9.196 8.422 0.774 RESID 103 (D): N 123.328 123.328 123.780 -0.452 RESID 103 (D): C 179.792 179.792 178.057 1.735 RESID 103 (D): CA 56.436 56.436 57.028 -0.592 RESID 103 (D): CB 40.620 40.620 40.372 0.248 RESID 103 (D): H 7.310 7.310 7.336 -0.026 RESID 104 (I): N 126.102 126.102 119.021 7.081 RESID 104 (I): C 172.720 172.720 176.504 -3.784 RESID 104 (I): CA 65.307 65.307 63.978 1.329 RESID 104 (I): CB 35.733 35.733 37.413 -1.680 RESID 104 (I): H 7.372 7.372 7.414 -0.042 RESID 105 (A): N 112.554 112.554 118.243 -5.689 RESID 105 (A): C 177.247 177.247 177.564 -0.317 RESID 105 (A): CA 50.100 50.100 51.630 -1.530 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.904 6.904 7.537 -0.633 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.573 -1.767 RESID 106 (G): CA 44.927 44.927 45.738 -0.811 RESID 106 (G): H 6.898 6.898 7.256 -0.358 RESID 107 (T): N 113.544 113.544 114.897 -1.353 RESID 107 (T): C 177.016 177.016 175.791 1.225 RESID 107 (T): CA 63.516 63.516 64.989 -1.473 RESID 107 (T): CB 68.163 68.163 68.906 -0.743 RESID 107 (T): H 8.163 8.163 7.923 0.240 RESID 108 (T): N 106.573 106.573 111.981 -5.408 RESID 108 (T): C 173.268 173.268 173.981 -0.713 RESID 108 (T): CA 60.605 60.605 61.759 -1.154 RESID 108 (T): CB 68.841 68.841 69.755 -0.914 RESID 108 (T): H 7.075 7.075 7.590 -0.515 RESID 109 (S): N 112.536 112.536 116.131 -3.595 RESID 109 (S): C 174.094 174.094 173.189 0.905 RESID 109 (S): CA 53.701 53.701 57.296 -3.595 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.911 -0.851 RESID 110 (T): N 113.004 113.004 116.842 -3.838 RESID 110 (T): C 175.876 175.876 175.456 0.420 RESID 110 (T): CA 59.162 59.162 61.651 -2.489 RESID 110 (T): CB 70.769 70.769 70.227 0.542 RESID 110 (T): H 8.787 8.787 8.330 0.457 RESID 111 (L): N 122.967 122.967 125.664 -2.697 RESID 111 (L): C 178.174 178.174 178.391 -0.217 RESID 111 (L): CA 56.860 56.860 58.002 -1.142 RESID 111 (L): CB 39.984 39.984 41.607 -1.623 RESID 111 (L): H 8.741 8.741 8.605 0.136 RESID 112 (Q): N 116.024 116.024 117.915 -1.891 RESID 112 (Q): C 179.694 179.694 177.988 1.706 RESID 112 (Q): CA 59.104 59.104 59.707 -0.603 RESID 112 (Q): CB 26.831 26.831 27.755 -0.924 RESID 112 (Q): H 8.081 8.081 8.738 -0.657 RESID 113 (E): N 121.141 121.141 118.674 2.467 RESID 113 (E): C 177.759 177.759 179.035 -1.276 RESID 113 (E): CA 58.358 58.358 59.597 -1.239 RESID 113 (E): CB 28.283 28.283 28.851 -0.568 RESID 113 (E): H 7.593 7.593 8.468 -0.875 RESID 114 (Q): N 118.198 118.198 119.522 -1.324 RESID 114 (Q): C 178.242 178.242 178.782 -0.540 RESID 114 (Q): CA 59.583 59.583 59.395 0.188 RESID 114 (Q): CB 26.944 26.944 28.910 -1.966 RESID 114 (Q): H 7.933 7.933 8.213 -0.280 RESID 115 (I): N 118.448 118.448 120.029 -1.581 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.155 65.155 64.940 0.215 RESID 115 (I): CB 37.279 37.279 37.702 -0.423 RESID 115 (I): H 8.568 8.568 8.633 -0.065 RESID 116 (G): N 111.302 111.302 107.996 3.306 RESID 116 (G): C 176.050 176.050 176.782 -0.732 RESID 116 (G): CA 46.771 46.771 46.907 -0.136 RESID 116 (G): H 8.091 8.091 8.216 -0.125 RESID 117 (W): N 121.876 121.876 123.456 -1.580 RESID 117 (W): C 178.942 178.942 178.242 0.700 RESID 117 (W): CA 61.621 61.621 59.712 1.909 RESID 117 (W): CB 26.857 26.857 29.308 -2.451 RESID 117 (W): H 8.199 8.199 8.043 0.156 RESID 118 (M): N 116.528 116.528 117.689 -1.161 RESID 118 (M): C 177.384 177.384 177.263 0.121 RESID 118 (M): CA 59.275 59.275 58.850 0.425 RESID 118 (M): CB 33.959 33.959 33.034 0.925 RESID 118 (M): H 8.442 8.442 8.346 0.096 RESID 119 (T): N 105.036 105.036 109.291 -4.255 RESID 119 (T): C 173.698 173.698 174.471 -0.773 RESID 119 (T): CA 60.667 60.667 61.487 -0.820 RESID 119 (T): CB 69.513 69.513 69.651 -0.138 RESID 119 (T): H 7.840 7.840 7.842 -0.002 RESID 120 (H): N 123.828 123.828 123.701 0.127 RESID 120 (H): CA 56.865 56.865 57.196 -0.331 RESID 120 (H): CB 28.064 28.064 31.155 -3.091 RESID 120 (H): H 7.160 7.160 7.749 -0.589 RESID 121 (N): N 119.862 119.862 120.599 -0.737 RESID 121 (N): C 172.676 172.676 174.009 -1.333 RESID 121 (N): CA 48.832 48.832 51.307 -2.475 RESID 121 (N): CB 39.097 39.097 38.448 0.649 RESID 121 (N): H 7.310 7.310 7.959 -0.649 RESID 123 (P): C 177.534 177.534 176.225 1.309 RESID 123 (P): CA 63.741 63.741 63.206 0.535 RESID 123 (P): CB 31.775 31.775 32.204 -0.429 RESID 124 (I): N 122.925 122.925 122.369 0.556 RESID 124 (I): C 176.283 176.283 174.699 1.584 RESID 124 (I): CA 58.730 58.730 58.006 0.724 RESID 124 (I): CB 37.233 37.233 38.360 -1.127 RESID 124 (I): H 8.174 8.174 8.552 -0.378 RESID 125 (P): C 176.868 176.868 176.959 -0.091 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 30.040 -2.258 RESID 126 (V): N 116.272 116.272 119.087 -2.815 RESID 126 (V): C 176.584 176.584 177.222 -0.638 RESID 126 (V): CA 65.369 65.369 65.543 -0.174 RESID 126 (V): CB 29.835 29.835 30.653 -0.818 RESID 126 (V): H 8.968 8.968 8.039 0.929 RESID 127 (G): N 106.453 106.453 108.312 -1.859 RESID 127 (G): C 174.703 174.703 175.644 -0.941 RESID 127 (G): CA 46.759 46.759 47.251 -0.492 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.058 -0.399 RESID 128 (E): C 179.564 179.564 178.803 0.761 RESID 128 (E): CA 57.803 57.803 58.995 -1.192 RESID 128 (E): CB 28.427 28.427 29.484 -1.057 RESID 128 (E): H 7.491 7.491 7.576 -0.085 RESID 129 (I): N 121.519 121.519 120.119 1.400 RESID 129 (I): C 176.160 176.160 177.324 -1.164 RESID 129 (I): CA 64.796 64.796 64.987 -0.191 RESID 129 (I): CB 37.048 37.048 37.620 -0.572 RESID 129 (I): H 7.994 7.994 7.948 0.046 RESID 130 (Y): N 117.160 117.160 119.472 -2.312 RESID 130 (Y): C 178.253 178.253 177.092 1.161 RESID 130 (Y): CA 55.169 55.169 59.836 -4.667 RESID 130 (Y): CB 35.832 35.832 37.800 -1.968 RESID 130 (Y): H 7.161 7.161 7.650 -0.489 RESID 131 (K): N 116.788 116.788 119.489 -2.701 RESID 131 (K): C 177.725 177.725 178.557 -0.832 RESID 131 (K): CA 59.987 59.987 59.748 0.239 RESID 131 (K): CB 31.065 31.065 32.169 -1.104 RESID 131 (K): H 7.892 7.892 7.824 0.068 RESID 132 (R): N 118.026 118.026 119.639 -1.613 RESID 132 (R): C 179.174 179.174 178.721 0.453 RESID 132 (R): CA 59.443 59.443 59.548 -0.105 RESID 132 (R): CB 28.352 28.352 29.987 -1.635 RESID 132 (R): H 7.443 7.443 7.784 -0.341 RESID 133 (W): N 122.221 122.221 118.596 3.625 RESID 133 (W): C 178.412 178.412 178.954 -0.542 RESID 133 (W): CA 57.964 57.964 58.840 -0.876 RESID 133 (W): CB 28.473 28.473 28.617 -0.144 RESID 133 (W): H 7.838 7.838 7.549 0.289 RESID 134 (I): N 119.651 119.651 120.007 -0.356 RESID 134 (I): C 178.206 178.206 178.260 -0.054 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.454 -0.555 RESID 134 (I): H 8.356 8.356 7.910 0.446 RESID 135 (I): N 121.563 121.563 120.012 1.551 RESID 135 (I): C 178.458 178.458 178.082 0.376 RESID 135 (I): CA 65.746 65.746 65.365 0.381 RESID 135 (I): CB 36.587 36.587 37.681 -1.094 RESID 135 (I): H 8.721 8.721 8.122 0.599 RESID 136 (L): N 122.910 122.910 120.908 2.002 RESID 136 (L): C 180.667 180.667 178.839 1.828 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.376 -1.098 RESID 136 (L): H 8.195 8.195 8.216 -0.021 RESID 137 (G): N 108.300 108.300 106.755 1.545 RESID 137 (G): C 175.559 175.559 176.135 -0.576 RESID 137 (G): CA 47.114 47.114 47.155 -0.041 RESID 137 (G): H 8.104 8.104 7.992 0.112 RESID 138 (L): N 123.101 123.101 122.548 0.553 RESID 138 (L): C 178.850 178.850 178.634 0.216 RESID 138 (L): CA 57.568 57.568 57.743 -0.175 RESID 138 (L): CB 40.986 40.986 41.577 -0.591 RESID 138 (L): H 9.333 9.333 8.324 1.009 RESID 139 (N): N 117.852 117.852 117.644 0.208 RESID 139 (N): C 177.742 177.742 177.358 0.384 RESID 139 (N): CA 56.533 56.533 56.523 0.010 RESID 139 (N): CB 38.540 38.540 38.351 0.189 RESID 139 (N): H 8.600 8.600 8.318 0.282 RESID 140 (K): N 119.693 119.693 120.525 -0.832 RESID 140 (K): C 178.941 178.941 179.069 -0.128 RESID 140 (K): CA 59.532 59.532 58.538 0.994 RESID 140 (K): CB 31.590 31.590 32.032 -0.442 RESID 140 (K): H 7.498 7.498 7.560 -0.062 RESID 141 (I): N 120.496 120.496 120.492 0.004 RESID 141 (I): C 178.242 178.242 177.527 0.715 RESID 141 (I): CA 64.715 64.715 65.566 -0.851 RESID 141 (I): CB 37.361 37.361 38.065 -0.704 RESID 141 (I): H 7.830 7.830 7.846 -0.016 RESID 142 (V): N 118.907 118.907 121.054 -2.147 RESID 142 (V): C 178.837 178.837 177.891 0.946 RESID 142 (V): CA 65.073 65.073 66.011 -0.938 RESID 142 (V): CB 30.815 30.815 32.011 -1.196 RESID 142 (V): H 8.405 8.405 8.231 0.174 RESID 143 (R): N 118.053 118.053 117.931 0.122 RESID 143 (R): C 177.905 177.905 177.928 -0.023 RESID 143 (R): CA 57.985 57.985 58.915 -0.930 RESID 143 (R): CB 29.022 29.022 30.474 -1.452 RESID 143 (R): H 7.497 7.497 7.979 -0.482 RESID 144 (M): N 117.938 117.938 117.997 -0.059 RESID 144 (M): C 177.038 177.038 177.559 -0.521 RESID 144 (M): CA 57.002 57.002 58.055 -1.053 RESID 144 (M): CB 31.937 31.937 33.532 -1.595 RESID 144 (M): H 7.794 7.794 7.653 0.141 RESID 145 (Y): N 117.996 117.996 122.130 -4.134 RESID 145 (Y): C 175.823 175.823 174.149 1.674 RESID 145 (Y): CA 58.392 58.392 58.594 -0.202 RESID 145 (Y): CB 38.055 38.055 35.460 2.595 RESID 145 (Y): H 7.957 7.957 7.949 0.008 RESID 146 (S): N 117.703 117.703 116.752 0.951 RESID 146 (S): CA 55.843 55.843 58.051 -2.208 RESID 146 (S): CB 62.819 62.819 62.407 0.412 RESID 146 (S): H 7.816 7.816 8.524 -0.708 RESID 147 (P): C 177.307 177.307 176.556 0.751 RESID 147 (P): CA 62.982 62.982 63.502 -0.520 RESID 147 (P): CB 31.105 31.105 32.609 -1.504 RESID 148 (T): N 114.189 114.189 116.307 -2.118 RESID 148 (T): C 174.384 174.384 173.282 1.102 RESID 148 (T): CA 61.754 61.754 60.783 0.971 RESID 148 (T): CB 69.126 69.126 70.091 -0.965 RESID 148 (T): H 8.243 8.243 8.200 0.043 RESID 149 (S): N 118.039 118.039 116.352 1.687 RESID 149 (S): C 176.049 176.049 173.674 2.375 RESID 149 (S): CA 57.084 57.084 57.974 -0.890 RESID 149 (S): CB 63.773 63.773 65.938 -2.164 RESID 149 (S): H 8.209 8.209 8.229 -0.020 RESID 150 (I): N 123.218 123.218 118.677 4.541 RESID 150 (I): C 175.838 175.838 175.856 -0.018 RESID 150 (I): CA 61.409 61.409 62.662 -1.253 RESID 150 (I): CB 37.304 37.304 37.415 -0.111 RESID 150 (I): H 8.462 8.462 8.740 -0.278 RESID 151 (L): N 120.025 120.025 123.230 -3.205 RESID 151 (L): C 177.716 177.716 176.478 1.238 RESID 151 (L): CA 56.064 56.064 57.543 -1.479 RESID 151 (L): CB 40.557 40.557 41.202 -0.645 RESID 151 (L): H 7.571 7.571 8.019 -0.448 RESID 152 (D): N 116.908 116.908 114.924 1.984 RESID 152 (D): C 175.895 175.895 175.721 0.174 RESID 152 (D): CA 53.746 53.746 53.250 0.496 RESID 152 (D): CB 41.286 41.286 40.138 1.148 RESID 152 (D): H 7.630 7.630 8.501 -0.871 RESID 153 (I): N 122.319 122.319 123.928 -1.609 RESID 153 (I): C 173.853 173.853 174.834 -0.981 RESID 153 (I): CA 59.638 59.638 60.857 -1.219 RESID 153 (I): CB 34.747 34.747 35.798 -1.051 RESID 153 (I): H 7.403 7.403 7.550 -0.147 RESID 154 (R): N 124.387 124.387 126.252 -1.865 RESID 154 (R): C 175.827 175.827 175.089 0.738 RESID 154 (R): CA 53.765 53.765 53.956 -0.191 RESID 154 (R): CB 31.680 31.680 32.720 -1.040 RESID 154 (R): H 8.139 8.139 7.883 0.257 RESID 155 (Q): N 127.249 127.249 125.577 1.672 RESID 155 (Q): C 177.138 177.138 176.249 0.889 RESID 155 (Q): CA 55.402 55.402 56.212 -0.810 RESID 155 (Q): CB 26.369 26.369 29.029 -2.660 RESID 155 (Q): H 7.672 7.672 7.669 0.003 RESID 156 (G): N 116.938 116.938 113.542 3.396 RESID 156 (G): C 173.487 173.487 174.880 -1.393 RESID 156 (G): CA 44.636 44.636 43.363 1.273 RESID 156 (G): H 9.758 9.758 8.864 0.894 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.685 0.545 RESID 157 (P): CB 29.734 29.734 32.158 -2.424 RESID 158 (K): N 115.461 115.461 117.064 -1.603 RESID 158 (K): C 175.647 175.647 175.811 -0.164 RESID 158 (K): CA 53.583 53.583 55.267 -1.684 RESID 158 (K): CB 31.253 31.253 33.158 -1.905 RESID 158 (K): H 8.450 8.450 8.009 0.441 RESID 159 (E): N 126.095 126.095 121.493 4.602 RESID 159 (E): C 174.613 174.613 174.860 -0.247 RESID 159 (E): CA 53.043 53.043 53.683 -0.640 RESID 159 (E): CB 30.960 30.960 30.339 0.621 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.221 -0.240 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 125.010 3.277 RESID 161 (F): C 176.802 176.802 176.861 -0.059 RESID 161 (F): CA 62.535 62.535 62.062 0.473 RESID 161 (F): CB 38.448 38.448 39.866 -1.418 RESID 161 (F): H 9.394 9.394 9.207 0.187 RESID 162 (R): N 116.012 116.012 117.886 -1.874 RESID 162 (R): C 177.306 177.306 177.964 -0.658 RESID 162 (R): CA 59.309 59.309 59.063 0.246 RESID 162 (R): CB 28.973 28.973 29.007 -0.034 RESID 162 (R): H 8.971 8.971 8.641 0.330 RESID 163 (D): N 119.311 119.311 120.252 -0.941 RESID 163 (D): C 178.200 178.200 177.475 0.725 RESID 163 (D): CA 56.674 56.674 56.630 0.044 RESID 163 (D): CB 39.404 39.404 40.809 -1.405 RESID 163 (D): H 6.904 6.904 7.775 -0.871 RESID 164 (Y): N 124.751 124.751 121.777 2.974 RESID 164 (Y): C 175.827 175.827 177.599 -1.772 RESID 164 (Y): CA 59.022 59.022 60.859 -1.837 RESID 164 (Y): CB 37.334 37.334 38.212 -0.878 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.897 1.554 RESID 165 (V): C 177.809 177.809 177.698 0.111 RESID 165 (V): CA 65.890 65.890 66.799 -0.909 RESID 165 (V): CB 30.516 30.516 31.092 -0.576 RESID 165 (V): H 8.199 8.199 7.969 0.230 RESID 166 (D): N 117.911 117.911 119.437 -1.526 RESID 166 (D): C 178.810 178.810 178.583 0.227 RESID 166 (D): CA 57.211 57.211 57.385 -0.174 RESID 166 (D): CB 40.419 40.419 40.596 -0.177 RESID 166 (D): H 7.436 7.436 7.767 -0.331 RESID 167 (R): N 119.417 119.417 119.491 -0.074 RESID 167 (R): C 178.956 178.956 178.687 0.269 RESID 167 (R): CA 59.500 59.500 59.028 0.472 RESID 167 (R): CB 29.748 29.748 29.825 -0.077 RESID 167 (R): H 7.846 7.846 7.923 -0.077 RESID 168 (F): N 124.802 124.802 121.462 3.340 RESID 168 (F): C 177.173 177.173 177.055 0.118 RESID 168 (F): CA 61.738 61.738 61.924 -0.186 RESID 168 (F): CB 38.397 38.397 38.771 -0.374 RESID 168 (F): H 8.937 8.937 8.572 0.365 RESID 169 (Y): N 116.773 116.773 119.540 -2.767 RESID 169 (Y): C 178.933 178.933 177.332 1.601 RESID 169 (Y): CA 62.795 62.795 61.852 0.943 RESID 169 (Y): CB 36.463 36.463 38.627 -2.164 RESID 169 (Y): H 8.588 8.588 8.714 -0.126 RESID 170 (K): N 121.137 121.137 119.618 1.519 RESID 170 (K): C 179.460 179.460 178.975 0.485 RESID 170 (K): CA 59.469 59.469 59.868 -0.399 RESID 170 (K): CB 31.416 31.416 32.302 -0.886 RESID 170 (K): H 8.188 8.188 8.355 -0.167 RESID 171 (T): N 117.164 117.164 116.434 0.730 RESID 171 (T): C 175.757 175.757 176.570 -0.813 RESID 171 (T): CA 65.985 65.985 66.153 -0.168 RESID 171 (T): CB 67.866 67.866 68.650 -0.784 RESID 171 (T): H 7.593 7.593 7.867 -0.274 RESID 172 (L): N 122.652 122.652 122.358 0.294 RESID 172 (L): C 178.272 178.272 177.945 0.327 RESID 172 (L): CA 57.093 57.093 57.602 -0.509 RESID 172 (L): CB 41.061 41.061 41.419 -0.358 RESID 172 (L): H 7.822 7.822 8.079 -0.257 RESID 173 (R): N 116.836 116.836 117.756 -0.920 RESID 173 (R): C 177.861 177.861 177.751 0.110 RESID 173 (R): CA 57.454 57.454 57.782 -0.328 RESID 173 (R): CB 28.836 28.836 29.390 -0.554 RESID 173 (R): H 7.868 7.868 7.943 -0.075 RESID 174 (A): N 122.072 122.072 118.521 3.551 RESID 174 (A): C 178.754 178.754 177.278 1.476 RESID 174 (A): CA 53.140 53.140 52.346 0.794 RESID 174 (A): CB 17.696 17.696 19.151 -1.455 RESID 174 (A): H 7.502 7.502 7.272 0.230 RESID 175 (E): N 118.608 118.608 119.783 -1.175 RESID 175 (E): CA 56.862 56.862 55.226 1.636 RESID 175 (E): CB 29.061 29.061 30.521 -1.460 RESID 175 (E): H 7.891 7.891 7.356 0.535 RESID 176 (Q): C 176.010 176.010 174.526 1.484 RESID 176 (Q): CA 55.871 55.871 54.757 1.114 RESID 176 (Q): CB 27.612 27.612 27.263 0.349 RESID 177 (A): N 123.211 123.211 125.287 -2.076 RESID 177 (A): C 177.935 177.935 176.381 1.554 RESID 177 (A): CA 52.492 52.492 51.066 1.426 RESID 177 (A): CB 18.267 18.267 21.144 -2.877 RESID 177 (A): H 7.910 7.910 7.783 0.127 RESID 178 (S): N 114.405 114.405 114.741 -0.336 RESID 178 (S): C 174.829 174.829 176.131 -1.302 RESID 178 (S): CA 57.818 57.818 58.361 -0.543 RESID 178 (S): CB 63.324 63.324 64.291 -0.967 RESID 178 (S): H 8.050 8.050 8.255 -0.205 RESID 179 (Q): N 121.601 121.601 123.215 -1.614 RESID 179 (Q): CA 56.477 56.477 58.900 -2.422 RESID 179 (Q): CB 28.612 28.612 28.773 -0.161 RESID 179 (Q): H 8.387 8.387 8.889 -0.502 RESID 182 (K): C 177.038 177.038 178.826 -1.788 RESID 183 (N): N 119.440 119.440 118.972 0.468 RESID 183 (N): C 175.535 175.535 177.088 -1.553 RESID 183 (N): CA 53.510 53.510 56.050 -2.539 RESID 183 (N): CB 38.063 38.063 38.264 -0.202 RESID 183 (N): H 8.361 8.361 8.320 0.041 RESID 184 (A): N 123.874 123.874 122.160 1.714 RESID 184 (A): C 178.395 178.395 179.472 -1.077 RESID 184 (A): CA 53.252 53.252 55.096 -1.845 RESID 184 (A): CB 18.013 18.013 18.309 -0.296 RESID 184 (A): H 8.113 8.113 7.640 0.473 RESID 185 (A): N 122.374 122.374 121.263 1.111 RESID 185 (A): C 179.011 179.011 179.401 -0.390 RESID 185 (A): CA 52.991 52.991 55.596 -2.605 RESID 185 (A): CB 17.509 17.509 18.458 -0.949 RESID 185 (A): H 8.228 8.228 7.867 0.361 RESID 186 (T): N 114.868 114.868 111.400 3.468 RESID 186 (T): C 175.524 175.524 176.598 -1.074 RESID 186 (T): CA 64.805 64.805 65.920 -1.115 RESID 186 (T): CB 68.599 68.599 68.828 -0.229 RESID 186 (T): H 8.065 8.065 8.023 0.042 RESID 187 (E): N 120.429 120.429 121.104 -0.675 RESID 187 (E): C 177.966 177.966 177.774 0.192 RESID 187 (E): CA 59.121 59.121 58.626 0.495 RESID 187 (E): CB 28.388 28.388 30.299 -1.911 RESID 187 (E): H 8.501 8.501 8.167 0.334 RESID 188 (T): N 113.138 113.138 110.020 3.118 RESID 188 (T): C 176.432 176.432 175.879 0.553 RESID 188 (T): CA 64.518 64.518 63.368 1.149 RESID 188 (T): CB 68.412 68.412 70.474 -2.062 RESID 188 (T): H 7.655 7.655 8.190 -0.535 RESID 189 (L): N 123.675 123.675 124.851 -1.176 RESID 189 (L): C 177.464 177.464 177.718 -0.254 RESID 189 (L): CA 57.020 57.020 57.945 -0.925 RESID 189 (L): CB 41.061 41.061 41.752 -0.691 RESID 189 (L): H 7.774 7.774 7.786 -0.012 RESID 190 (L): N 119.986 119.986 119.354 0.632 RESID 190 (L): C 180.380 180.380 177.885 2.495 RESID 190 (L): CA 57.020 57.020 57.340 -0.320 RESID 190 (L): CB 40.622 40.622 41.247 -0.625 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.646 2.558 RESID 191 (V): C 177.419 177.419 178.806 -1.387 RESID 191 (V): CA 65.633 65.633 65.391 0.242 RESID 191 (V): CB 30.956 30.956 31.706 -0.750 RESID 191 (V): H 7.362 7.362 7.448 -0.086 RESID 192 (Q): N 117.410 117.410 121.341 -3.931 RESID 192 (Q): C 177.688 177.688 177.718 -0.030 RESID 192 (Q): CA 58.390 58.390 58.558 -0.168 RESID 192 (Q): CB 27.993 27.993 28.615 -0.622 RESID 192 (Q): H 7.833 7.833 8.572 -0.739 RESID 193 (N): N 115.828 115.828 115.262 0.566 RESID 193 (N): C 174.885 174.885 173.972 0.913 RESID 193 (N): CA 52.412 52.412 52.767 -0.355 RESID 193 (N): CB 37.762 37.762 39.170 -1.408 RESID 193 (N): H 7.754 7.754 8.443 -0.689 RESID 194 (A): N 124.973 124.973 122.734 2.239 RESID 194 (A): C 175.707 175.707 176.785 -1.078 RESID 194 (A): CA 51.299 51.299 51.925 -0.626 RESID 194 (A): CB 17.899 17.899 19.605 -1.706 RESID 194 (A): H 7.223 7.223 7.477 -0.254 RESID 195 (N): N 119.681 119.681 119.686 -0.005 RESID 195 (N): C 172.979 172.979 175.342 -2.363 RESID 195 (N): CA 50.977 50.977 52.167 -1.190 RESID 195 (N): CB 34.826 34.826 37.560 -2.734 RESID 195 (N): H 8.998 8.998 8.325 0.673 RESID 196 (P): C 178.957 178.957 178.189 0.768 RESID 196 (P): CA 66.313 66.313 66.063 0.250 RESID 196 (P): CB 31.188 31.188 31.797 -0.609 RESID 197 (D): N 115.972 115.972 116.440 -0.468 RESID 197 (D): C 179.114 179.114 178.337 0.777 RESID 197 (D): CA 56.882 56.882 56.289 0.593 RESID 197 (D): CB 40.323 40.323 40.739 -0.416 RESID 197 (D): H 7.626 7.626 8.948 -1.322 RESID 198 (C): N 116.920 116.920 120.064 -3.144 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.565 1.547 RESID 198 (C): CB 27.065 27.065 27.703 -0.638 RESID 198 (C): H 8.484 8.484 8.236 0.248 RESID 199 (K): N 122.047 122.047 121.141 0.906 RESID 199 (K): C 178.115 178.115 178.573 -0.458 RESID 199 (K): CA 60.964 60.964 60.108 0.856 RESID 199 (K): CB 31.374 31.374 32.383 -1.009 RESID 199 (K): H 9.403 9.403 8.595 0.808 RESID 200 (T): N 113.368 113.368 112.633 0.735 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.414 -0.109 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.503 -1.331 RESID 202 (L): C 180.658 180.658 178.996 1.662 RESID 202 (L): CA 57.088 57.088 57.726 -0.638 RESID 202 (L): CB 40.987 40.987 41.438 -0.452 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.261 1.103 RESID 203 (K): C 178.347 178.347 177.124 1.223 RESID 203 (K): CA 58.297 58.297 57.885 0.412 RESID 203 (K): CB 30.704 30.704 32.600 -1.896 RESID 203 (K): H 8.407 8.407 8.444 -0.037 RESID 204 (A): N 120.509 120.509 120.979 -0.470 RESID 204 (A): C 178.811 178.811 177.618 1.193 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.330 -1.837 RESID 204 (A): H 7.076 7.076 7.416 -0.340 RESID 205 (L): N 118.566 118.566 120.254 -1.688 RESID 205 (L): C 178.468 178.468 177.509 0.959 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.791 -1.395 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.527 -2.550 RESID 206 (G): C 171.732 171.732 175.031 -3.299 RESID 206 (G): CA 43.912 43.912 44.314 -0.402 RESID 206 (G): H 7.392 7.392 8.404 -1.012 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.928 -0.911 RESID 207 (P): CB 30.945 30.945 32.109 -1.164 RESID 208 (G): N 109.990 109.990 107.010 2.980 RESID 208 (G): C 174.548 174.548 173.589 0.959 RESID 208 (G): CA 44.911 44.911 44.457 0.454 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.148 -0.477 RESID 209 (A): C 177.737 177.737 177.340 0.397 RESID 209 (A): CA 52.003 52.003 52.541 -0.538 RESID 209 (A): CB 18.649 18.649 19.691 -1.042 RESID 209 (A): H 7.060 7.060 7.627 -0.567 RESID 210 (T): N 113.573 113.573 117.271 -3.698 RESID 210 (T): C 175.876 175.876 175.736 0.140 RESID 210 (T): CA 59.969 59.969 61.070 -1.101 RESID 210 (T): CB 70.921 70.921 70.158 0.763 RESID 210 (T): H 8.509 8.509 8.212 0.297 RESID 211 (L): N 122.818 122.818 125.321 -2.503 RESID 211 (L): C 179.156 179.156 178.380 0.776 RESID 211 (L): CA 57.717 57.717 58.493 -0.776 RESID 211 (L): CB 40.094 40.094 41.658 -1.564 RESID 211 (L): H 8.808 8.808 8.774 0.034 RESID 212 (E): N 117.954 117.954 118.436 -0.482 RESID 212 (E): C 179.562 179.562 178.978 0.584 RESID 212 (E): CA 59.912 59.912 60.081 -0.169 RESID 212 (E): CB 28.175 28.175 28.812 -0.637 RESID 212 (E): H 8.486 8.486 8.951 -0.465 RESID 213 (E): N 120.923 120.923 119.652 1.271 RESID 213 (E): C 180.145 180.145 179.238 0.907 RESID 213 (E): CA 59.008 59.008 59.138 -0.130 RESID 213 (E): CB 28.702 28.702 29.346 -0.644 RESID 213 (E): H 7.686 7.686 7.453 0.233 RESID 214 (M): N 120.367 120.367 119.059 1.308 RESID 214 (M): C 177.479 177.479 178.466 -0.987 RESID 214 (M): CA 59.799 59.799 59.697 0.102 RESID 214 (M): CB 32.189 32.189 32.653 -0.464 RESID 214 (M): H 8.438 8.438 8.456 -0.018 RESID 215 (M): N 117.265 117.265 119.009 -1.744 RESID 215 (M): C 179.727 179.727 178.376 1.351 RESID 215 (M): CA 58.940 58.940 57.221 1.720 RESID 215 (M): CB 31.807 31.807 31.499 0.308 RESID 215 (M): H 8.680 8.680 8.437 0.243 RESID 216 (T): N 117.065 117.065 114.809 2.256 RESID 216 (T): C 176.723 176.723 177.238 -0.515 RESID 216 (T): CA 66.075 66.075 66.589 -0.514 RESID 216 (T): CB 68.120 68.120 68.635 -0.515 RESID 216 (T): H 8.238 8.238 7.959 0.279 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.444 -0.016 RESID 217 (A): CB 18.026 18.026 18.529 -0.503 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.319 -5.001 RESID 218 (C): C 175.569 175.569 174.057 1.512 RESID 218 (C): CA 59.945 59.945 57.895 2.050 RESID 218 (C): CB 27.627 27.627 28.158 -0.531 RESID 218 (C): H 7.318 7.318 7.672 -0.354 RESID 219 (Q): N 122.549 122.549 121.343 1.206 RESID 219 (Q): C 176.515 176.515 176.651 -0.136 RESID 219 (Q): CA 57.863 57.863 57.459 0.404 RESID 219 (Q): CB 27.685 27.685 28.901 -1.216 RESID 219 (Q): H 7.437 7.437 7.325 0.112 RESID 220 (G): N 110.115 110.115 113.765 -3.650 RESID 220 (G): C 174.546 174.546 174.018 0.528 RESID 220 (G): CA 44.931 44.931 45.440 -0.509 RESID 220 (G): H 8.555 8.555 8.683 -0.128 N HA C CA CB H RESID 3 (V): -0.412 ----- -0.279 -1.849 -2.137 -0.117 RESID 4 (Q): 0.779 ----- 0.993 0.122 -0.821 -0.264 RESID 5 (N): 0.982 ----- 0.015 -3.421 -0.901 0.034 RESID 6 (L): -2.880 ----- 1.271 -0.251 -1.427 -0.445 RESID 7 (Q): -1.589 ----- -0.046 0.199 -0.674 -0.453 RESID 8 (G): 0.610 ----- 0.253 -0.058 ----- 0.475 RESID 9 (Q): 1.034 ----- -0.317 -1.199 -0.673 -0.182 RESID 10 (M): -1.513 ----- -0.054 -0.606 -0.673 -0.212 RESID 11 (V): -3.567 ----- 0.017 0.232 -1.679 0.052 RESID 12 (H): -1.535 ----- ----- 1.456 0.929 0.187 RESID 13 (Q): -0.838 ----- 0.131 -0.224 0.671 0.043 RESID 14 (A): -2.386 ----- 0.185 -0.606 -1.554 0.156 RESID 15 (I): -0.346 ----- -1.887 -0.288 -0.677 -0.274 RESID 16 (S): 1.211 ----- -0.010 -0.868 -1.179 -0.027 RESID 17 (P): ----- ----- 0.573 -0.389 -0.705 ----- RESID 18 (R): -0.103 ----- 0.744 -0.173 -0.614 0.235 RESID 19 (T): 1.153 ----- -0.762 -1.145 -0.724 0.226 RESID 20 (L): 0.039 ----- -0.295 -0.770 -1.273 -0.463 RESID 21 (N): -1.265 ----- -0.102 -0.973 -0.543 0.181 RESID 22 (A): -1.203 ----- ----- -0.690 -0.723 -0.338 RESID 23 (W): ----- ----- -1.765 -2.123 -0.486 ----- RESID 24 (V): 0.055 ----- 0.417 0.031 -0.544 0.087 RESID 25 (K): -3.441 ----- 0.047 -1.022 -1.526 0.178 RESID 26 (V): ----- ----- -0.341 -1.192 ----- ----- RESID 27 (V): 1.647 ----- 1.251 -0.841 -0.913 -0.144 RESID 28 (E): 0.882 ----- -0.471 -0.476 -0.481 0.596 RESID 29 (E): -2.139 ----- -0.354 -0.060 -0.344 -0.024 RESID 30 (K): -4.103 ----- 1.002 0.904 1.538 0.006 RESID 31 (A): 0.113 ----- -2.976 -1.961 -1.615 0.447 RESID 32 (F): 0.131 ----- 0.444 3.054 -1.228 -0.030 RESID 33 (S): -4.897 ----- -1.459 0.241 -0.225 -0.326 RESID 34 (P): ----- ----- 0.400 0.431 -0.934 ----- RESID 35 (E): 0.642 ----- -0.820 -0.577 0.418 0.050 RESID 36 (V): -2.524 ----- -1.193 -1.519 -0.541 0.166 RESID 37 (I): -0.941 ----- 0.406 0.035 -1.430 -0.083 RESID 38 (P): ----- ----- 1.345 -1.039 -1.757 ----- RESID 39 (M): -0.765 ----- -1.101 0.158 -0.685 -0.585 RESID 40 (F): -0.179 ----- 1.367 -0.179 -1.232 -0.150 RESID 41 (S): 0.236 ----- 0.342 1.127 ----- 0.324 RESID 42 (A): -0.291 ----- 0.092 -0.273 -1.468 0.274 RESID 44 (S): 0.162 ----- 0.530 -0.017 -0.220 -0.218 RESID 45 (E): 2.015 ----- 0.552 0.205 -1.258 -0.176 RESID 46 (G): 3.631 ----- 0.542 0.168 ----- 0.646 RESID 47 (A): -4.622 ----- 1.177 0.672 -0.146 -0.092 RESID 48 (T): -6.530 ----- -0.100 -0.772 0.495 0.692 RESID 49 (P): ----- ----- -1.550 0.354 -1.881 ----- RESID 50 (Q): -0.875 ----- 0.988 0.630 0.053 0.434 RESID 51 (D): 0.085 ----- -0.800 -0.077 0.168 0.243 RESID 52 (L): 0.238 ----- -0.119 -0.295 -2.314 -0.306 RESID 53 (N): 0.725 ----- 0.517 -0.125 -1.769 0.223 RESID 54 (T): 2.182 ----- 0.230 -0.095 -1.191 0.360 RESID 55 (M): 0.125 ----- 0.085 0.366 -0.432 -0.080 RESID 56 (L): 0.093 ----- -0.108 -0.481 -1.197 0.459 RESID 57 (N): -1.050 ----- -0.196 -1.570 -1.137 -0.194 RESID 58 (T): -3.405 ----- -0.980 -1.619 -0.155 -0.351 RESID 59 (V): 5.114 ----- -1.044 2.009 -1.304 -0.228 RESID 60 (G): 2.487 ----- -0.834 -2.423 ----- 0.607 RESID 61 (G): 0.478 ----- -1.433 -1.046 ----- -0.178 RESID 62 (H): -2.690 ----- ----- -0.473 0.741 0.510 RESID 63 (Q): -4.855 ----- 1.057 0.342 -1.473 0.344 RESID 64 (A): 0.094 ----- 1.334 -0.575 -1.183 0.145 RESID 65 (A): 0.222 ----- -0.070 -0.585 -1.039 -0.316 RESID 66 (M): -3.039 ----- 1.387 -2.780 -2.888 -0.158 RESID 67 (Q): 1.001 ----- -0.082 -0.723 -1.784 0.026 RESID 68 (M): 1.390 ----- 0.675 0.822 -0.315 -0.167 RESID 69 (L): 3.227 ----- -0.477 0.499 -0.442 -0.193 RESID 70 (K): -0.892 ----- 0.183 -0.963 -1.511 -0.074 RESID 71 (E): 0.955 ----- 0.214 -0.277 -1.188 0.203 RESID 72 (T): 0.651 ----- -0.433 -0.393 -0.613 0.089 RESID 73 (I): 0.927 ----- -0.733 -0.700 -0.878 -0.250 RESID 74 (N): -0.693 ----- 1.201 -0.963 -1.327 -0.364 RESID 75 (E): 1.823 ----- 0.889 -0.445 -1.015 0.049 RESID 76 (E): 2.142 ----- 0.965 -0.672 -2.297 -0.007 RESID 77 (A): 3.032 ----- -0.702 -0.439 -1.346 0.310 RESID 78 (A): -0.600 ----- 1.687 -0.656 -1.468 -0.203 RESID 79 (E): 2.962 ----- -0.034 -0.481 -1.247 0.051 RESID 80 (W): -1.373 ----- 1.761 0.614 -0.717 -0.435 RESID 81 (D): 0.432 ----- 0.333 0.267 -1.465 -0.016 RESID 82 (R): 2.144 ----- -0.331 0.572 -0.441 0.422 RESID 83 (L): -0.082 ----- -0.436 -1.701 -0.898 -0.153 RESID 84 (H): 1.711 ----- ----- 0.037 -2.099 -0.071 RESID 85 (P): ----- ----- 0.526 0.248 -1.339 ----- RESID 86 (V): 1.069 ----- 0.954 -0.841 -0.232 -0.124 RESID 87 (H): 0.070 ----- ----- -0.046 -1.104 0.359 RESID 88 (A): -0.482 ----- -0.232 -0.751 -0.922 -0.135 RESID 89 (G): -0.032 ----- -1.778 -0.022 ----- -0.321 RESID 90 (P): ----- ----- 0.563 0.054 -1.183 ----- RESID 91 (I): 0.080 ----- -0.353 -0.073 -0.205 0.038 RESID 92 (A): 0.140 ----- -1.895 -0.871 -1.450 -0.107 RESID 93 (P): ----- ----- 0.979 -0.879 -1.248 ----- RESID 94 (G): 8.627 ----- 0.237 -0.053 ----- 0.486 RESID 95 (Q): 1.485 ----- 0.073 -0.193 -2.579 -0.100 RESID 96 (M): 1.289 ----- 0.684 0.153 -1.590 0.024 RESID 97 (R): -3.351 ----- -0.850 -1.808 -2.268 0.113 RESID 98 (E): -1.056 ----- -0.549 -0.922 -0.883 -0.141 RESID 99 (P): ----- ----- 0.822 0.192 ----- ----- RESID 100 (R): 1.774 ----- 0.062 -2.325 -2.106 0.871 RESID 101 (G): 7.899 ----- 0.013 0.683 ----- 2.297 RESID 102 (S): -0.452 ----- 1.127 -0.706 -1.000 0.774 RESID 103 (D): -0.452 ----- 1.735 -0.592 0.248 -0.026 RESID 104 (I): 7.081 ----- -3.784 1.329 -1.680 -0.042 RESID 105 (A): -5.689 ----- -0.317 -1.530 -1.542 -0.633 RESID 106 (G): -4.320 ----- -1.767 -0.811 ----- -0.358 RESID 107 (T): -1.353 ----- 1.225 -1.473 -0.743 0.240 RESID 108 (T): -5.408 ----- -0.713 -1.154 -0.914 -0.515 RESID 109 (S): -3.595 ----- 0.905 -3.595 1.206 -0.851 RESID 110 (T): -3.838 ----- 0.420 -2.489 0.542 0.457 RESID 111 (L): -2.697 ----- -0.217 -1.142 -1.623 0.136 RESID 112 (Q): -1.891 ----- 1.706 -0.603 -0.924 -0.657 RESID 113 (E): 2.467 ----- -1.276 -1.239 -0.568 -0.875 RESID 114 (Q): -1.324 ----- -0.540 0.188 -1.966 -0.280 RESID 115 (I): -1.581 ----- 1.402 0.215 -0.423 -0.065 RESID 116 (G): 3.306 ----- -0.732 -0.136 ----- -0.125 RESID 117 (W): -1.580 ----- 0.700 1.909 -2.451 0.156 RESID 118 (M): -1.161 ----- 0.121 0.425 0.925 0.096 RESID 119 (T): -4.255 ----- -0.773 -0.820 -0.138 -0.002 RESID 120 (H): 0.127 ----- ----- -0.331 -3.091 -0.589 RESID 121 (N): -0.737 ----- -1.333 -2.475 0.649 -0.649 RESID 123 (P): ----- ----- 1.309 0.535 -0.429 ----- RESID 124 (I): 0.556 ----- 1.584 0.724 -1.127 -0.378 RESID 125 (P): ----- ----- -0.091 0.384 -2.258 ----- RESID 126 (V): -2.815 ----- -0.638 -0.174 -0.818 0.929 RESID 127 (G): -1.859 ----- -0.941 -0.492 ----- -0.708 RESID 128 (E): -0.399 ----- 0.761 -1.192 -1.057 -0.085 RESID 129 (I): 1.400 ----- -1.164 -0.191 -0.572 0.046 RESID 130 (Y): -2.312 ----- 1.161 -4.667 -1.968 -0.489 RESID 131 (K): -2.701 ----- -0.832 0.239 -1.104 0.068 RESID 132 (R): -1.613 ----- 0.453 -0.105 -1.635 -0.341 RESID 133 (W): 3.625 ----- -0.542 -0.876 -0.144 0.289 RESID 134 (I): -0.356 ----- -0.054 -0.815 -0.555 0.446 RESID 135 (I): 1.551 ----- 0.376 0.381 -1.094 0.599 RESID 136 (L): 2.002 ----- 1.828 0.321 -1.098 -0.021 RESID 137 (G): 1.545 ----- -0.576 -0.041 ----- 0.112 RESID 138 (L): 0.553 ----- 0.216 -0.175 -0.591 1.009 RESID 139 (N): 0.208 ----- 0.384 0.010 0.189 0.282 RESID 140 (K): -0.832 ----- -0.128 0.994 -0.442 -0.062 RESID 141 (I): 0.004 ----- 0.715 -0.851 -0.704 -0.016 RESID 142 (V): -2.147 ----- 0.946 -0.938 -1.196 0.174 RESID 143 (R): 0.122 ----- -0.023 -0.930 -1.452 -0.482 RESID 144 (M): -0.059 ----- -0.521 -1.053 -1.595 0.141 RESID 145 (Y): -4.134 ----- 1.674 -0.202 2.595 0.008 RESID 146 (S): 0.951 ----- ----- -2.208 0.412 -0.708 RESID 147 (P): ----- ----- 0.751 -0.520 -1.504 ----- RESID 148 (T): -2.118 ----- 1.102 0.971 -0.965 0.043 RESID 149 (S): 1.687 ----- 2.375 -0.890 -2.164 -0.020 RESID 150 (I): 4.541 ----- -0.018 -1.253 -0.111 -0.278 RESID 151 (L): -3.205 ----- 1.238 -1.479 -0.645 -0.448 RESID 152 (D): 1.984 ----- 0.174 0.496 1.148 -0.871 RESID 153 (I): -1.609 ----- -0.981 -1.219 -1.051 -0.147 RESID 154 (R): -1.865 ----- 0.738 -0.191 -1.040 0.257 RESID 155 (Q): 1.672 ----- 0.889 -0.810 -2.660 0.003 RESID 156 (G): 3.396 ----- -1.393 1.273 ----- 0.894 RESID 157 (P): ----- ----- -0.487 0.545 -2.424 ----- RESID 158 (K): -1.603 ----- -0.164 -1.684 -1.905 0.441 RESID 159 (E): 4.602 ----- -0.247 -0.640 0.621 -0.620 RESID 160 (P): ----- ----- 0.600 -0.240 -0.572 ----- RESID 161 (F): 3.277 ----- -0.059 0.473 -1.418 0.187 RESID 162 (R): -1.874 ----- -0.658 0.246 -0.034 0.330 RESID 163 (D): -0.941 ----- 0.725 0.044 -1.405 -0.871 RESID 164 (Y): 2.974 ----- -1.772 -1.837 -0.878 -0.079 RESID 165 (V): 1.554 ----- 0.111 -0.909 -0.576 0.230 RESID 166 (D): -1.526 ----- 0.227 -0.174 -0.177 -0.331 RESID 167 (R): -0.074 ----- 0.269 0.472 -0.077 -0.077 RESID 168 (F): 3.340 ----- 0.118 -0.186 -0.374 0.365 RESID 169 (Y): -2.767 ----- 1.601 0.943 -2.164 -0.126 RESID 170 (K): 1.519 ----- 0.485 -0.399 -0.886 -0.167 RESID 171 (T): 0.730 ----- -0.813 -0.168 -0.784 -0.274 RESID 172 (L): 0.294 ----- 0.327 -0.509 -0.358 -0.257 RESID 173 (R): -0.920 ----- 0.110 -0.328 -0.554 -0.075 RESID 174 (A): 3.551 ----- 1.476 0.794 -1.455 0.230 RESID 175 (E): -1.175 ----- ----- 1.636 -1.460 0.535 RESID 176 (Q): ----- ----- 1.484 1.114 0.349 ----- RESID 177 (A): -2.076 ----- 1.554 1.426 -2.877 0.127 RESID 178 (S): -0.336 ----- -1.302 -0.543 -0.967 -0.205 RESID 179 (Q): -1.614 ----- ----- -2.422 -0.161 -0.502 RESID 182 (K): ----- ----- -1.788 ----- ----- ----- RESID 183 (N): 0.468 ----- -1.553 -2.539 -0.202 0.041 RESID 184 (A): 1.714 ----- -1.077 -1.845 -0.296 0.473 RESID 185 (A): 1.111 ----- -0.390 -2.605 -0.949 0.361 RESID 186 (T): 3.468 ----- -1.074 -1.115 -0.229 0.042 RESID 187 (E): -0.675 ----- 0.192 0.495 -1.911 0.334 RESID 188 (T): 3.118 ----- 0.553 1.149 -2.062 -0.535 RESID 189 (L): -1.176 ----- -0.254 -0.925 -0.691 -0.012 RESID 190 (L): 0.632 ----- 2.495 -0.320 -0.625 -0.085 RESID 191 (V): 2.558 ----- -1.387 0.242 -0.750 -0.086 RESID 192 (Q): -3.931 ----- -0.030 -0.168 -0.622 -0.739 RESID 193 (N): 0.566 ----- 0.913 -0.355 -1.408 -0.689 RESID 194 (A): 2.239 ----- -1.078 -0.626 -1.706 -0.254 RESID 195 (N): -0.005 ----- -2.363 -1.190 -2.734 0.673 RESID 196 (P): ----- ----- 0.768 0.250 -0.609 ----- RESID 197 (D): -0.468 ----- 0.777 0.593 -0.416 -1.322 RESID 198 (C): -3.144 ----- 0.546 1.547 -0.638 0.248 RESID 199 (K): 0.906 ----- -0.458 0.856 -1.009 0.808 RESID 200 (T): 0.735 ----- -0.140 0.454 -0.109 -0.186 RESID 201 (I): 0.996 ----- 0.119 -0.003 -0.588 -0.341 RESID 202 (L): -1.331 ----- 1.662 -0.638 -0.452 -0.083 RESID 203 (K): 1.103 ----- 1.223 0.412 -1.896 -0.037 RESID 204 (A): -0.470 ----- 1.193 1.149 -1.837 -0.340 RESID 205 (L): -1.688 ----- 0.959 1.775 -1.395 0.135 RESID 206 (G): -2.550 ----- -3.299 -0.402 ----- -1.012 RESID 207 (P): ----- ----- 0.508 -0.911 -1.164 ----- RESID 208 (G): 2.980 ----- 0.959 0.454 ----- 0.368 RESID 209 (A): -0.477 ----- 0.397 -0.538 -1.042 -0.567 RESID 210 (T): -3.698 ----- 0.140 -1.101 0.763 0.297 RESID 211 (L): -2.503 ----- 0.776 -0.776 -1.564 0.034 RESID 212 (E): -0.482 ----- 0.584 -0.169 -0.637 -0.465 RESID 213 (E): 1.271 ----- 0.907 -0.130 -0.644 0.233 RESID 214 (M): 1.308 ----- -0.987 0.102 -0.464 -0.018 RESID 215 (M): -1.744 ----- 1.351 1.720 0.308 0.243 RESID 216 (T): 2.256 ----- -0.515 -0.514 -0.515 0.279 RESID 217 (A): -1.282 ----- 0.991 -0.016 -0.503 -0.278 RESID 218 (C): -5.001 ----- 1.512 2.050 -0.531 -0.354 RESID 219 (Q): 1.206 ----- -0.136 0.404 -1.216 0.112 RESID 220 (G): -3.650 ----- 0.528 -0.509 ----- -0.128 DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 196 Average Difference: 0.123 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 206 Average Difference: -0.089 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 214 Average Difference: 0.345 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 196 Average Difference: 0.916 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 196 Average Difference: 0.012 +/- 0.420 ppm ############################################################################ For conformer 82: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.031 4.760 RESID 2 (I): C 175.063 175.063 174.623 0.440 RESID 2 (I): CA 60.065 60.065 59.678 0.387 RESID 2 (I): CB 36.867 36.867 41.278 -4.411 RESID 2 (I): H 8.831 8.831 7.994 0.837 RESID 3 (V): N 123.354 123.354 123.389 -0.035 RESID 3 (V): C 173.617 173.617 173.902 -0.285 RESID 3 (V): CA 58.823 58.823 60.529 -1.706 RESID 3 (V): CB 34.329 34.329 36.317 -1.988 RESID 3 (V): H 8.860 8.860 8.982 -0.121 RESID 4 (Q): N 122.481 122.481 122.010 0.471 RESID 4 (Q): C 176.888 176.888 175.674 1.214 RESID 4 (Q): CA 54.550 54.550 54.585 -0.035 RESID 4 (Q): CB 29.830 29.830 30.741 -0.911 RESID 4 (Q): H 8.296 8.296 8.512 -0.216 RESID 5 (N): N 124.947 124.947 123.115 1.832 RESID 5 (N): C 177.119 177.119 177.390 -0.271 RESID 5 (N): CA 50.735 50.735 53.629 -2.894 RESID 5 (N): CB 38.044 38.044 39.531 -1.487 RESID 5 (N): H 8.826 8.826 8.791 0.035 RESID 6 (L): N 119.183 119.183 124.114 -4.931 RESID 6 (L): C 178.117 178.117 176.661 1.456 RESID 6 (L): CA 56.988 56.988 57.124 -0.136 RESID 6 (L): CB 40.486 40.486 42.089 -1.603 RESID 6 (L): H 8.105 8.105 8.684 -0.579 RESID 7 (Q): N 116.388 116.388 117.709 -1.321 RESID 7 (Q): C 176.227 176.227 176.277 -0.050 RESID 7 (Q): CA 55.791 55.791 55.499 0.292 RESID 7 (Q): CB 27.704 27.704 28.020 -0.316 RESID 7 (Q): H 7.501 7.501 8.147 -0.646 RESID 8 (G): N 108.183 108.183 106.991 1.192 RESID 8 (G): C 174.173 174.173 173.961 0.212 RESID 8 (G): CA 45.064 45.064 45.226 -0.162 RESID 8 (G): H 8.026 8.026 7.613 0.413 RESID 9 (Q): N 120.487 120.487 119.251 1.236 RESID 9 (Q): C 175.131 175.131 175.544 -0.413 RESID 9 (Q): CA 53.886 53.886 55.191 -1.305 RESID 9 (Q): CB 28.735 28.735 29.274 -0.539 RESID 9 (Q): H 7.851 7.851 8.017 -0.166 RESID 10 (M): N 121.210 121.210 123.207 -1.997 RESID 10 (M): C 175.932 175.932 176.297 -0.365 RESID 10 (M): CA 53.785 53.785 54.513 -0.728 RESID 10 (M): CB 30.347 30.347 31.151 -0.804 RESID 10 (M): H 8.400 8.400 8.619 -0.219 RESID 11 (V): N 120.416 120.416 116.365 4.051 RESID 11 (V): C 174.205 174.205 173.937 0.268 RESID 11 (V): CA 59.235 59.235 58.410 0.825 RESID 11 (V): CB 34.596 34.596 35.004 -0.408 RESID 11 (V): H 9.040 9.040 8.924 0.116 RESID 12 (H): N 121.909 121.909 121.680 0.229 RESID 12 (H): CA 56.870 56.870 55.702 1.168 RESID 12 (H): CB 31.668 31.668 31.064 0.604 RESID 12 (H): H 8.642 8.642 8.770 -0.128 RESID 13 (Q): N 126.082 126.082 127.045 -0.963 RESID 13 (Q): C 173.720 173.720 174.005 -0.285 RESID 13 (Q): CA 53.626 53.626 54.251 -0.625 RESID 13 (Q): CB 31.475 31.475 30.877 0.598 RESID 13 (Q): H 7.896 7.896 7.752 0.144 RESID 14 (A): N 125.781 125.781 126.862 -1.081 RESID 14 (A): C 178.131 178.131 177.839 0.292 RESID 14 (A): CA 51.739 51.739 52.181 -0.442 RESID 14 (A): CB 18.009 18.009 19.657 -1.649 RESID 14 (A): H 8.247 8.247 8.267 -0.020 RESID 15 (I): N 121.877 121.877 122.959 -1.082 RESID 15 (I): C 174.650 174.650 176.456 -1.806 RESID 15 (I): CA 61.603 61.603 61.802 -0.199 RESID 15 (I): CB 37.613 37.613 38.170 -0.557 RESID 15 (I): H 8.202 8.202 8.501 -0.299 RESID 16 (S): N 123.697 123.697 123.010 0.687 RESID 16 (S): C 174.298 174.298 174.287 0.011 RESID 16 (S): CA 55.836 55.836 57.651 -1.815 RESID 16 (S): CB 63.057 63.057 63.389 -0.332 RESID 16 (S): H 8.384 8.384 8.461 -0.077 RESID 17 (P): C 178.827 178.827 178.435 0.392 RESID 17 (P): CA 64.869 64.869 65.571 -0.702 RESID 17 (P): CB 31.142 31.142 31.998 -0.856 RESID 18 (R): N 116.504 116.504 117.207 -0.703 RESID 18 (R): C 179.351 179.351 178.199 1.152 RESID 18 (R): CA 58.833 58.833 59.517 -0.684 RESID 18 (R): CB 28.926 28.926 30.013 -1.087 RESID 18 (R): H 7.897 7.897 8.556 -0.659 RESID 19 (T): N 119.908 119.908 117.729 2.179 RESID 19 (T): C 175.817 175.817 176.709 -0.892 RESID 19 (T): CA 65.762 65.762 66.704 -0.942 RESID 19 (T): CB 67.762 67.762 68.423 -0.661 RESID 19 (T): H 7.618 7.618 7.349 0.269 RESID 20 (L): N 121.346 121.346 122.382 -1.036 RESID 20 (L): C 178.591 178.591 179.270 -0.679 RESID 20 (L): CA 57.830 57.830 58.405 -0.575 RESID 20 (L): CB 40.426 40.426 41.649 -1.223 RESID 20 (L): H 7.956 7.956 8.594 -0.638 RESID 21 (N): N 116.331 116.331 117.478 -1.147 RESID 21 (N): C 177.526 177.526 177.452 0.074 RESID 21 (N): CA 55.679 55.679 56.473 -0.794 RESID 21 (N): CB 37.657 37.657 38.816 -1.159 RESID 21 (N): H 8.517 8.517 8.297 0.220 RESID 22 (A): N 122.526 122.526 123.502 -0.976 RESID 22 (A): CA 54.428 54.428 55.184 -0.756 RESID 22 (A): CB 17.409 17.409 18.029 -0.620 RESID 22 (A): H 7.702 7.702 7.980 -0.278 RESID 23 (W): C 175.906 175.906 178.089 -2.183 RESID 23 (W): CA 58.122 58.122 60.147 -2.025 RESID 23 (W): CB 29.341 29.341 29.885 -0.544 RESID 24 (V): N 118.480 118.480 118.362 0.118 RESID 24 (V): C 178.306 178.306 177.849 0.457 RESID 24 (V): CA 66.097 66.097 66.060 0.037 RESID 24 (V): CB 30.675 30.675 31.194 -0.519 RESID 24 (V): H 8.221 8.221 8.107 0.114 RESID 25 (K): N 118.035 118.035 121.495 -3.460 RESID 25 (K): C 178.704 178.704 178.619 0.085 RESID 25 (K): CA 58.386 58.386 59.428 -1.042 RESID 25 (K): CB 30.792 30.792 32.333 -1.541 RESID 25 (K): H 7.698 7.698 7.505 0.193 RESID 26 (V): C 177.469 177.469 177.994 -0.525 RESID 26 (V): CA 65.601 65.601 66.618 -1.017 RESID 27 (V): N 120.533 120.533 118.840 1.693 RESID 27 (V): C 179.017 179.017 177.680 1.337 RESID 27 (V): CA 65.302 65.302 66.067 -0.765 RESID 27 (V): CB 29.846 29.846 30.682 -0.836 RESID 27 (V): H 7.246 7.246 7.356 -0.110 RESID 28 (E): N 119.999 119.999 119.272 0.727 RESID 28 (E): C 178.548 178.548 179.305 -0.757 RESID 28 (E): CA 58.829 58.829 59.327 -0.498 RESID 28 (E): CB 28.996 28.996 29.537 -0.541 RESID 28 (E): H 8.163 8.163 7.574 0.589 RESID 29 (E): N 116.358 116.358 118.257 -1.899 RESID 29 (E): C 178.425 178.425 178.621 -0.196 RESID 29 (E): CA 58.042 58.042 58.103 -0.061 RESID 29 (E): CB 29.953 29.953 30.427 -0.474 RESID 29 (E): H 8.002 8.002 8.018 -0.016 RESID 30 (K): N 115.943 115.943 119.530 -3.587 RESID 30 (K): C 176.723 176.723 175.829 0.894 RESID 30 (K): CA 54.979 54.979 53.927 1.052 RESID 30 (K): CB 31.428 31.428 30.122 1.306 RESID 30 (K): H 8.310 8.310 8.237 0.073 RESID 31 (A): N 123.665 123.665 123.382 0.283 RESID 31 (A): C 174.015 174.015 176.698 -2.683 RESID 31 (A): CA 52.642 52.642 54.418 -1.776 RESID 31 (A): CB 16.588 16.588 18.448 -1.860 RESID 31 (A): H 7.781 7.781 7.272 0.509 RESID 32 (F): N 113.862 113.862 117.190 -3.328 RESID 32 (F): C 174.661 174.661 174.507 0.154 RESID 32 (F): CA 57.609 57.609 55.971 1.638 RESID 32 (F): CB 36.578 36.578 37.910 -1.332 RESID 32 (F): H 7.179 7.179 8.012 -0.833 RESID 33 (S): N 114.864 114.864 117.358 -2.494 RESID 33 (S): C 173.330 173.330 174.767 -1.437 RESID 33 (S): CA 56.575 56.575 55.935 0.640 RESID 33 (S): CB 62.710 62.710 64.287 -1.577 RESID 33 (S): H 7.105 7.105 7.503 -0.398 RESID 34 (P): C 178.587 178.587 177.973 0.614 RESID 34 (P): CA 65.758 65.758 65.280 0.478 RESID 34 (P): CB 30.853 30.853 31.760 -0.907 RESID 35 (E): N 116.240 116.240 118.110 -1.870 RESID 35 (E): C 177.344 177.344 178.223 -0.879 RESID 35 (E): CA 58.325 58.325 58.502 -0.177 RESID 35 (E): CB 28.896 28.896 28.844 0.052 RESID 35 (E): H 8.506 8.506 7.699 0.807 RESID 36 (V): N 117.206 117.206 119.642 -2.436 RESID 36 (V): C 176.812 176.812 177.189 -0.377 RESID 36 (V): CA 64.643 64.643 66.062 -1.419 RESID 36 (V): CB 30.708 30.708 32.057 -1.349 RESID 36 (V): H 8.179 8.179 7.786 0.393 RESID 37 (I): N 119.576 119.576 120.418 -0.842 RESID 37 (I): C 175.364 175.364 174.859 0.505 RESID 37 (I): CA 67.294 67.294 67.287 0.007 RESID 37 (I): CB 34.031 34.031 35.550 -1.520 RESID 37 (I): H 7.438 7.438 7.572 -0.134 RESID 38 (P): C 180.208 180.208 179.059 1.149 RESID 38 (P): CA 64.991 64.991 65.987 -0.996 RESID 38 (P): CB 29.647 29.647 31.597 -1.950 RESID 39 (M): N 116.413 116.413 116.579 -0.166 RESID 39 (M): C 177.328 177.328 178.308 -0.980 RESID 39 (M): CA 57.774 57.774 57.889 -0.115 RESID 39 (M): CB 31.107 31.107 31.829 -0.723 RESID 39 (M): H 7.024 7.024 7.522 -0.498 RESID 40 (F): N 120.989 120.989 120.973 0.016 RESID 40 (F): C 178.739 178.739 177.306 1.433 RESID 40 (F): CA 61.458 61.458 61.642 -0.184 RESID 40 (F): CB 37.571 37.571 38.939 -1.368 RESID 40 (F): H 8.736 8.736 8.989 -0.253 RESID 41 (S): N 114.834 114.834 115.658 -0.824 RESID 41 (S): C 175.784 175.784 175.783 0.001 RESID 41 (S): CA 61.979 61.979 61.464 0.515 RESID 41 (S): H 8.329 8.329 8.193 0.136 RESID 42 (A): N 122.458 122.458 123.710 -1.252 RESID 42 (A): C 180.324 180.324 180.399 -0.075 RESID 42 (A): CA 54.372 54.372 54.488 -0.116 RESID 42 (A): CB 17.418 17.418 18.935 -1.517 RESID 42 (A): H 7.710 7.710 7.459 0.251 RESID 44 (S): N 109.668 109.668 112.625 -2.957 RESID 44 (S): C 174.789 174.789 173.815 0.974 RESID 44 (S): CA 57.032 57.032 58.105 -1.073 RESID 44 (S): CB 62.801 62.801 62.680 0.121 RESID 44 (S): H 7.079 7.079 7.548 -0.469 RESID 45 (E): N 125.622 125.622 121.448 4.174 RESID 45 (E): C 178.227 178.227 177.014 1.213 RESID 45 (E): CA 57.752 57.752 57.591 0.161 RESID 45 (E): CB 28.288 28.288 29.570 -1.282 RESID 45 (E): H 7.015 7.015 7.048 -0.033 RESID 46 (G): N 115.828 115.828 111.288 4.540 RESID 46 (G): C 174.318 174.318 174.280 0.038 RESID 46 (G): CA 45.438 45.438 44.919 0.519 RESID 46 (G): H 9.212 9.212 8.445 0.767 RESID 47 (A): N 120.284 120.284 124.738 -4.454 RESID 47 (A): C 178.457 178.457 177.067 1.390 RESID 47 (A): CA 52.699 52.699 52.082 0.617 RESID 47 (A): CB 19.291 19.291 19.554 -0.263 RESID 47 (A): H 7.416 7.416 7.461 -0.045 RESID 48 (T): N 109.449 109.449 116.244 -6.795 RESID 48 (T): C 174.625 174.625 174.536 0.089 RESID 48 (T): CA 59.499 59.499 60.367 -0.868 RESID 48 (T): CB 68.913 68.913 68.444 0.469 RESID 48 (T): H 8.718 8.718 8.183 0.535 RESID 49 (P): C 176.943 176.943 178.452 -1.509 RESID 49 (P): CA 66.751 66.751 66.295 0.456 RESID 49 (P): CB 29.736 29.736 31.642 -1.905 RESID 50 (Q): N 116.424 116.424 117.210 -0.786 RESID 50 (Q): C 178.919 178.919 177.809 1.110 RESID 50 (Q): CA 59.693 59.693 59.149 0.544 RESID 50 (Q): CB 28.084 28.084 28.266 -0.182 RESID 50 (Q): H 8.342 8.342 7.939 0.403 RESID 51 (D): N 120.826 120.826 120.415 0.411 RESID 51 (D): C 178.224 178.224 179.034 -0.810 RESID 51 (D): CA 57.228 57.228 57.276 -0.048 RESID 51 (D): CB 40.617 40.617 40.579 0.038 RESID 51 (D): H 7.919 7.919 7.647 0.272 RESID 52 (L): N 120.317 120.317 119.732 0.585 RESID 52 (L): C 178.982 178.982 179.146 -0.164 RESID 52 (L): CA 57.690 57.690 58.191 -0.501 RESID 52 (L): CB 39.442 39.442 41.783 -2.341 RESID 52 (L): H 8.039 8.039 8.337 -0.298 RESID 53 (N): N 118.163 118.163 117.235 0.928 RESID 53 (N): C 178.149 178.149 177.596 0.553 RESID 53 (N): CA 56.040 56.040 56.068 -0.028 RESID 53 (N): CB 36.716 36.716 38.573 -1.857 RESID 53 (N): H 8.595 8.595 8.396 0.199 RESID 54 (T): N 120.183 120.183 118.221 1.962 RESID 54 (T): C 177.093 177.093 176.629 0.464 RESID 54 (T): CA 66.747 66.747 66.978 -0.231 RESID 54 (T): CB 67.605 67.605 68.898 -1.293 RESID 54 (T): H 8.362 8.362 8.061 0.301 RESID 55 (M): N 120.374 120.374 119.396 0.978 RESID 55 (M): C 179.477 179.477 179.281 0.196 RESID 55 (M): CA 59.922 59.922 57.962 1.960 RESID 55 (M): CB 32.091 32.091 31.558 0.532 RESID 55 (M): H 7.905 7.905 7.978 -0.073 RESID 56 (L): N 121.034 121.034 120.116 0.918 RESID 56 (L): C 178.977 178.977 179.495 -0.518 RESID 56 (L): CA 57.690 57.690 57.572 0.118 RESID 56 (L): CB 40.223 40.223 41.307 -1.084 RESID 56 (L): H 8.525 8.525 8.037 0.488 RESID 57 (N): N 116.447 116.447 118.481 -2.034 RESID 57 (N): C 177.102 177.102 177.722 -0.620 RESID 57 (N): CA 54.773 54.773 56.018 -1.245 RESID 57 (N): CB 37.490 37.490 38.789 -1.299 RESID 57 (N): H 8.375 8.375 8.644 -0.269 RESID 58 (T): N 111.724 111.724 114.652 -2.928 RESID 58 (T): C 174.958 174.958 175.689 -0.731 RESID 58 (T): CA 63.653 63.653 65.263 -1.609 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.875 -0.392 RESID 59 (V): N 120.153 120.153 115.756 4.397 RESID 59 (V): C 175.994 175.994 176.641 -0.647 RESID 59 (V): CA 62.564 62.564 60.525 2.039 RESID 59 (V): CB 30.523 30.523 31.246 -0.723 RESID 59 (V): H 7.307 7.307 7.552 -0.245 RESID 60 (G): N 113.309 113.309 111.060 2.249 RESID 60 (G): C 174.472 174.472 175.263 -0.791 RESID 60 (G): CA 44.892 44.892 47.307 -2.415 RESID 60 (G): H 8.197 8.197 7.508 0.689 RESID 61 (G): N 108.981 108.981 108.563 0.418 RESID 61 (G): C 173.931 173.931 175.431 -1.500 RESID 61 (G): CA 44.938 44.938 45.991 -1.053 RESID 61 (G): H 8.205 8.205 8.396 -0.191 RESID 62 (H): N 119.423 119.423 122.959 -3.536 RESID 62 (H): CA 55.375 55.375 55.760 -0.384 RESID 62 (H): CB 28.338 28.338 27.961 0.377 RESID 62 (H): H 8.249 8.249 7.804 0.445 RESID 63 (Q): N 120.112 120.112 125.246 -5.134 RESID 63 (Q): C 178.619 178.619 177.109 1.510 RESID 63 (Q): CA 60.016 60.016 59.136 0.880 RESID 63 (Q): CB 27.470 27.470 28.301 -0.831 RESID 63 (Q): H 8.312 8.312 8.032 0.280 RESID 64 (A): N 122.070 122.070 121.993 0.077 RESID 64 (A): C 180.645 180.645 179.234 1.411 RESID 64 (A): CA 54.363 54.363 54.500 -0.137 RESID 64 (A): CB 16.830 16.830 17.687 -0.857 RESID 64 (A): H 8.646 8.646 8.487 0.159 RESID 65 (A): N 122.101 122.101 121.755 0.346 RESID 65 (A): C 179.165 179.165 179.231 -0.066 RESID 65 (A): CA 54.323 54.323 55.016 -0.693 RESID 65 (A): CB 17.403 17.403 18.571 -1.168 RESID 65 (A): H 7.938 7.938 8.286 -0.348 RESID 66 (M): N 115.922 115.922 118.483 -2.561 RESID 66 (M): C 179.437 179.437 178.355 1.082 RESID 66 (M): CA 56.210 56.210 58.286 -2.076 RESID 66 (M): CB 29.680 29.680 32.028 -2.348 RESID 66 (M): H 8.328 8.328 8.486 -0.158 RESID 67 (Q): N 120.598 120.598 118.439 2.159 RESID 67 (Q): C 178.374 178.374 178.459 -0.085 RESID 67 (Q): CA 58.420 58.420 58.822 -0.403 RESID 67 (Q): CB 26.882 26.882 28.194 -1.312 RESID 67 (Q): H 8.174 8.174 8.200 -0.026 RESID 68 (M): N 119.693 119.693 120.497 -0.804 RESID 68 (M): C 179.669 179.669 178.418 1.251 RESID 68 (M): CA 58.406 58.406 57.717 0.689 RESID 68 (M): CB 31.717 31.717 32.174 -0.457 RESID 68 (M): H 7.557 7.557 7.695 -0.138 RESID 69 (L): N 123.248 123.248 119.896 3.352 RESID 69 (L): C 178.454 178.454 178.854 -0.400 RESID 69 (L): CA 58.521 58.521 58.001 0.520 RESID 69 (L): CB 40.712 40.712 41.245 -0.533 RESID 69 (L): H 8.287 8.287 8.399 -0.112 RESID 70 (K): N 119.528 119.528 120.142 -0.614 RESID 70 (K): C 178.891 178.891 178.624 0.267 RESID 70 (K): CA 59.369 59.369 60.392 -1.023 RESID 70 (K): CB 30.800 30.800 32.281 -1.480 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 118.208 0.851 RESID 71 (E): C 179.464 179.464 179.231 0.233 RESID 71 (E): CA 59.103 59.103 59.015 0.088 RESID 71 (E): CB 28.395 28.395 29.106 -0.711 RESID 71 (E): H 8.163 8.163 7.937 0.226 RESID 72 (T): N 117.976 117.976 116.929 1.047 RESID 72 (T): C 175.916 175.916 176.498 -0.582 RESID 72 (T): CA 66.907 66.907 67.335 -0.428 RESID 72 (T): CB 68.163 68.163 68.671 -0.508 RESID 72 (T): H 7.794 7.794 7.676 0.118 RESID 73 (I): N 122.293 122.293 122.021 0.272 RESID 73 (I): C 176.844 176.844 177.570 -0.726 RESID 73 (I): CA 65.347 65.347 65.770 -0.423 RESID 73 (I): CB 37.020 37.020 37.841 -0.821 RESID 73 (I): H 8.260 8.260 8.584 -0.324 RESID 74 (N): N 116.956 116.956 118.178 -1.222 RESID 74 (N): C 178.642 178.642 177.647 0.995 RESID 74 (N): CA 55.588 55.588 56.733 -1.145 RESID 74 (N): CB 37.023 37.023 38.166 -1.143 RESID 74 (N): H 8.165 8.165 8.577 -0.412 RESID 75 (E): N 122.128 122.128 120.622 1.506 RESID 75 (E): C 179.549 179.549 178.649 0.900 RESID 75 (E): CA 58.896 58.896 59.124 -0.228 RESID 75 (E): CB 28.408 28.408 29.267 -0.859 RESID 75 (E): H 7.915 7.915 7.868 0.047 RESID 76 (E): N 120.857 120.857 119.149 1.708 RESID 76 (E): C 179.419 179.419 178.509 0.910 RESID 76 (E): CA 57.647 57.647 58.335 -0.688 RESID 76 (E): CB 26.078 26.078 28.445 -2.366 RESID 76 (E): H 8.090 8.090 8.104 -0.014 RESID 77 (A): N 124.318 124.318 121.280 3.038 RESID 77 (A): C 178.886 178.886 179.575 -0.689 RESID 77 (A): CA 54.437 54.437 54.864 -0.427 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.927 0.319 RESID 78 (A): N 119.667 119.667 120.578 -0.911 RESID 78 (A): C 181.374 181.374 179.982 1.392 RESID 78 (A): CA 54.261 54.261 54.975 -0.714 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.730 -0.291 RESID 79 (E): N 121.472 121.472 119.038 2.434 RESID 79 (E): C 178.435 178.435 178.533 -0.098 RESID 79 (E): CA 58.099 58.099 58.981 -0.882 RESID 79 (E): CB 28.086 28.086 29.609 -1.523 RESID 79 (E): H 7.696 7.696 7.623 0.073 RESID 80 (W): N 121.572 121.572 122.035 -0.463 RESID 80 (W): C 179.617 179.617 178.535 1.082 RESID 80 (W): CA 61.361 61.361 60.538 0.824 RESID 80 (W): CB 28.839 28.839 29.732 -0.893 RESID 80 (W): H 8.413 8.413 8.758 -0.345 RESID 81 (D): N 120.002 120.002 119.743 0.259 RESID 81 (D): C 178.558 178.558 177.772 0.786 RESID 81 (D): CA 57.136 57.136 57.243 -0.107 RESID 81 (D): CB 38.951 38.951 40.821 -1.870 RESID 81 (D): H 8.161 8.161 8.213 -0.052 RESID 82 (R): N 121.010 121.010 118.927 2.083 RESID 82 (R): C 178.218 178.218 178.202 0.016 RESID 82 (R): CA 58.773 58.773 58.735 0.038 RESID 82 (R): CB 29.605 29.605 30.291 -0.686 RESID 82 (R): H 7.766 7.766 7.373 0.393 RESID 83 (L): N 117.107 117.107 118.425 -1.318 RESID 83 (L): C 176.303 176.303 177.117 -0.814 RESID 83 (L): CA 54.728 54.728 56.526 -1.798 RESID 83 (L): CB 41.570 41.570 42.387 -0.817 RESID 83 (L): H 7.525 7.525 7.816 -0.291 RESID 84 (H): N 117.358 117.358 114.170 3.188 RESID 84 (H): CA 52.667 52.667 52.593 0.075 RESID 84 (H): CB 26.492 26.492 28.535 -2.043 RESID 84 (H): H 7.603 7.603 7.947 -0.344 RESID 85 (P): C 177.121 177.121 176.845 0.276 RESID 85 (P): CA 62.693 62.693 62.598 0.095 RESID 85 (P): CB 30.970 30.970 32.458 -1.488 RESID 86 (V): N 121.059 121.059 119.323 1.736 RESID 86 (V): C 176.303 176.303 175.850 0.453 RESID 86 (V): CA 61.702 61.702 62.635 -0.933 RESID 86 (V): CB 31.957 31.957 32.449 -0.492 RESID 86 (V): H 8.126 8.126 8.004 0.122 RESID 87 (H): N 125.415 125.415 121.278 4.137 RESID 87 (H): CA 55.425 55.425 54.626 0.799 RESID 87 (H): CB 29.192 29.192 30.101 -0.909 RESID 87 (H): H 8.746 8.746 7.710 1.036 RESID 88 (A): N 127.648 127.648 127.767 -0.119 RESID 88 (A): C 177.480 177.480 177.972 -0.492 RESID 88 (A): CA 51.855 51.855 52.672 -0.817 RESID 88 (A): CB 18.400 18.400 18.967 -0.567 RESID 88 (A): H 8.377 8.377 8.615 -0.238 RESID 89 (G): N 109.302 109.302 108.760 0.542 RESID 89 (G): C 171.236 171.236 173.570 -2.334 RESID 89 (G): CA 43.948 43.948 43.957 -0.009 RESID 89 (G): H 7.929 7.929 8.185 -0.256 RESID 90 (P): C 176.953 176.953 176.397 0.556 RESID 90 (P): CA 62.511 62.511 62.875 -0.364 RESID 90 (P): CB 31.228 31.228 32.678 -1.450 RESID 91 (I): N 122.181 122.181 117.075 5.106 RESID 91 (I): C 175.776 175.776 175.465 0.311 RESID 91 (I): CA 59.711 59.711 60.358 -0.647 RESID 91 (I): CB 37.679 37.679 38.496 -0.817 RESID 91 (I): H 8.239 8.239 8.066 0.173 RESID 92 (A): N 130.746 130.746 129.911 0.835 RESID 92 (A): C 175.049 175.049 177.326 -2.277 RESID 92 (A): CA 50.054 50.054 50.626 -0.572 RESID 92 (A): CB 17.059 17.059 18.253 -1.194 RESID 92 (A): H 8.260 8.260 8.461 -0.201 RESID 93 (P): C 178.165 178.165 177.183 0.982 RESID 93 (P): CA 63.580 63.580 64.456 -0.876 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.742 8.533 RESID 94 (G): C 174.269 174.269 173.890 0.379 RESID 94 (G): CA 44.895 44.895 44.930 -0.035 RESID 94 (G): H 8.610 8.610 8.140 0.470 RESID 95 (Q): N 120.052 120.052 118.835 1.217 RESID 95 (Q): C 175.195 175.195 175.257 -0.062 RESID 95 (Q): CA 54.175 54.175 54.389 -0.214 RESID 95 (Q): CB 28.925 28.925 31.325 -2.400 RESID 95 (Q): H 7.785 7.785 7.916 -0.131 RESID 96 (M): N 121.572 121.572 119.821 1.751 RESID 96 (M): C 176.072 176.072 175.873 0.199 RESID 96 (M): CA 54.297 54.297 53.464 0.833 RESID 96 (M): CB 33.491 33.491 34.317 -0.826 RESID 96 (M): H 8.414 8.414 8.299 0.115 RESID 97 (R): N 123.907 123.907 124.793 -0.886 RESID 97 (R): C 174.875 174.875 176.110 -1.235 RESID 97 (R): CA 54.851 54.851 56.391 -1.540 RESID 97 (R): CB 29.102 29.102 31.164 -2.062 RESID 97 (R): H 8.664 8.664 8.582 0.082 RESID 98 (E): N 123.482 123.482 126.124 -2.642 RESID 98 (E): C 174.698 174.698 174.964 -0.266 RESID 98 (E): CA 53.830 53.830 54.782 -0.952 RESID 98 (E): CB 28.870 28.870 29.546 -0.676 RESID 98 (E): H 8.642 8.642 8.800 -0.158 RESID 99 (P): C 177.311 177.311 176.694 0.617 RESID 99 (P): CA 62.255 62.255 62.047 0.208 RESID 100 (R): N 122.208 122.208 120.809 1.399 RESID 100 (R): C 178.541 178.541 178.531 0.010 RESID 100 (R): CA 52.801 52.801 54.102 -1.300 RESID 100 (R): CB 29.642 29.642 31.435 -1.793 RESID 100 (R): H 9.697 9.697 8.508 1.189 RESID 101 (G): N 117.170 117.170 108.676 8.494 RESID 101 (G): C 176.082 176.082 176.014 0.068 RESID 101 (G): CA 48.020 48.020 47.394 0.626 RESID 101 (G): H 11.573 11.573 9.150 2.423 RESID 102 (S): N 115.094 115.094 115.343 -0.249 RESID 102 (S): C 176.937 176.937 175.851 1.086 RESID 102 (S): CA 60.434 60.434 60.583 -0.149 RESID 102 (S): CB 61.273 61.273 62.319 -1.046 RESID 102 (S): H 9.196 9.196 8.367 0.829 RESID 103 (D): N 123.328 123.328 123.757 -0.429 RESID 103 (D): C 179.792 179.792 177.903 1.889 RESID 103 (D): CA 56.436 56.436 56.911 -0.475 RESID 103 (D): CB 40.620 40.620 40.360 0.260 RESID 103 (D): H 7.310 7.310 7.354 -0.044 RESID 104 (I): N 126.102 126.102 118.995 7.107 RESID 104 (I): C 172.720 172.720 176.503 -3.783 RESID 104 (I): CA 65.307 65.307 63.995 1.312 RESID 104 (I): CB 35.733 35.733 37.418 -1.685 RESID 104 (I): H 7.372 7.372 7.431 -0.059 RESID 105 (A): N 112.554 112.554 118.240 -5.686 RESID 105 (A): C 177.247 177.247 177.561 -0.314 RESID 105 (A): CA 50.100 50.100 51.620 -1.520 RESID 105 (A): CB 17.583 17.583 19.122 -1.539 RESID 105 (A): H 6.904 6.904 7.535 -0.631 RESID 106 (G): N 102.538 102.538 106.858 -4.320 RESID 106 (G): C 173.806 173.806 175.568 -1.762 RESID 106 (G): CA 44.927 44.927 45.738 -0.811 RESID 106 (G): H 6.898 6.898 7.250 -0.352 RESID 107 (T): N 113.544 113.544 115.066 -1.522 RESID 107 (T): C 177.016 177.016 175.659 1.357 RESID 107 (T): CA 63.516 63.516 65.013 -1.498 RESID 107 (T): CB 68.163 68.163 68.961 -0.798 RESID 107 (T): H 8.163 8.163 7.955 0.208 RESID 108 (T): N 106.573 106.573 113.004 -6.431 RESID 108 (T): C 173.268 173.268 174.151 -0.883 RESID 108 (T): CA 60.605 60.605 61.586 -0.981 RESID 108 (T): CB 68.841 68.841 69.635 -0.794 RESID 108 (T): H 7.075 7.075 7.588 -0.513 RESID 109 (S): N 112.536 112.536 117.214 -4.678 RESID 109 (S): C 174.094 174.094 173.686 0.408 RESID 109 (S): CA 53.701 53.701 57.021 -3.320 RESID 109 (S): CB 65.895 65.895 66.786 -0.891 RESID 109 (S): H 7.060 7.060 7.761 -0.701 RESID 110 (T): N 113.004 113.004 113.925 -0.921 RESID 110 (T): C 175.876 175.876 175.794 0.082 RESID 110 (T): CA 59.162 59.162 60.162 -1.000 RESID 110 (T): CB 70.769 70.769 70.339 0.430 RESID 110 (T): H 8.787 8.787 8.388 0.399 RESID 111 (L): N 122.967 122.967 123.399 -0.432 RESID 111 (L): C 178.174 178.174 178.294 -0.120 RESID 111 (L): CA 56.860 56.860 57.946 -1.086 RESID 111 (L): CB 39.984 39.984 41.166 -1.181 RESID 111 (L): H 8.741 8.741 8.680 0.061 RESID 112 (Q): N 116.024 116.024 117.089 -1.065 RESID 112 (Q): C 179.694 179.694 178.637 1.057 RESID 112 (Q): CA 59.104 59.104 58.936 0.168 RESID 112 (Q): CB 26.831 26.831 27.603 -0.772 RESID 112 (Q): H 8.081 8.081 8.816 -0.735 RESID 113 (E): N 121.141 121.141 120.105 1.036 RESID 113 (E): C 177.759 177.759 179.051 -1.292 RESID 113 (E): CA 58.358 58.358 59.103 -0.745 RESID 113 (E): CB 28.283 28.283 29.169 -0.886 RESID 113 (E): H 7.593 7.593 7.661 -0.068 RESID 114 (Q): N 118.198 118.198 119.394 -1.196 RESID 114 (Q): C 178.242 178.242 178.649 -0.407 RESID 114 (Q): CA 59.583 59.583 59.467 0.117 RESID 114 (Q): CB 26.944 26.944 28.928 -1.984 RESID 114 (Q): H 7.933 7.933 8.161 -0.228 RESID 115 (I): N 118.448 118.448 120.114 -1.666 RESID 115 (I): C 179.560 179.560 178.369 1.191 RESID 115 (I): CA 65.155 65.155 64.778 0.377 RESID 115 (I): CB 37.279 37.279 37.767 -0.488 RESID 115 (I): H 8.568 8.568 8.615 -0.047 RESID 116 (G): N 111.302 111.302 108.083 3.219 RESID 116 (G): C 176.050 176.050 175.613 0.437 RESID 116 (G): CA 46.771 46.771 46.834 -0.063 RESID 116 (G): H 8.091 8.091 8.101 -0.010 RESID 117 (W): N 121.876 121.876 121.096 0.780 RESID 117 (W): C 178.942 178.942 178.199 0.743 RESID 117 (W): CA 61.621 61.621 58.797 2.824 RESID 117 (W): CB 26.857 26.857 29.505 -2.648 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.039 -1.511 RESID 118 (M): C 177.384 177.384 177.306 0.078 RESID 118 (M): CA 59.275 59.275 57.869 1.406 RESID 118 (M): CB 33.959 33.959 32.526 1.433 RESID 118 (M): H 8.442 8.442 8.359 0.083 RESID 119 (T): N 105.036 105.036 108.566 -3.530 RESID 119 (T): C 173.698 173.698 174.585 -0.887 RESID 119 (T): CA 60.667 60.667 61.565 -0.898 RESID 119 (T): CB 69.513 69.513 69.145 0.368 RESID 119 (T): H 7.840 7.840 7.818 0.022 RESID 120 (H): N 123.828 123.828 123.415 0.413 RESID 120 (H): CA 56.865 56.865 56.491 0.374 RESID 120 (H): CB 28.064 28.064 31.293 -3.229 RESID 120 (H): H 7.160 7.160 7.871 -0.711 RESID 121 (N): N 119.862 119.862 120.345 -0.483 RESID 121 (N): C 172.676 172.676 173.502 -0.826 RESID 121 (N): CA 48.832 48.832 50.727 -1.895 RESID 121 (N): CB 39.097 39.097 38.127 0.970 RESID 121 (N): H 7.310 7.310 7.458 -0.148 RESID 123 (P): C 177.534 177.534 176.097 1.437 RESID 123 (P): CA 63.741 63.741 63.221 0.520 RESID 123 (P): CB 31.775 31.775 32.259 -0.484 RESID 124 (I): N 122.925 122.925 121.985 0.940 RESID 124 (I): C 176.283 176.283 174.817 1.466 RESID 124 (I): CA 58.730 58.730 57.193 1.538 RESID 124 (I): CB 37.233 37.233 37.908 -0.675 RESID 124 (I): H 8.174 8.174 8.639 -0.465 RESID 125 (P): C 176.868 176.868 177.736 -0.868 RESID 125 (P): CA 62.385 62.385 62.036 0.348 RESID 125 (P): CB 27.782 27.782 29.782 -2.000 RESID 126 (V): N 116.272 116.272 118.580 -2.308 RESID 126 (V): C 176.584 176.584 177.157 -0.573 RESID 126 (V): CA 65.369 65.369 65.786 -0.417 RESID 126 (V): CB 29.835 29.835 30.474 -0.639 RESID 126 (V): H 8.968 8.968 8.149 0.819 RESID 127 (G): N 106.453 106.453 108.604 -2.151 RESID 127 (G): C 174.703 174.703 175.455 -0.752 RESID 127 (G): CA 46.759 46.759 47.288 -0.529 RESID 127 (G): H 7.649 7.649 8.489 -0.840 RESID 128 (E): N 121.659 121.659 121.851 -0.192 RESID 128 (E): C 179.564 179.564 178.641 0.923 RESID 128 (E): CA 57.803 57.803 59.125 -1.322 RESID 128 (E): CB 28.427 28.427 29.514 -1.087 RESID 128 (E): H 7.491 7.491 7.533 -0.042 RESID 129 (I): N 121.519 121.519 119.700 1.819 RESID 129 (I): C 176.160 176.160 177.567 -1.407 RESID 129 (I): CA 64.796 64.796 63.635 1.161 RESID 129 (I): CB 37.048 37.048 36.403 0.645 RESID 129 (I): H 7.994 7.994 7.985 0.009 RESID 130 (Y): N 117.160 117.160 120.150 -2.990 RESID 130 (Y): C 178.253 178.253 177.336 0.917 RESID 130 (Y): CA 55.169 55.169 60.299 -5.130 RESID 130 (Y): CB 35.832 35.832 37.767 -1.935 RESID 130 (Y): H 7.161 7.161 7.713 -0.552 RESID 131 (K): N 116.788 116.788 119.326 -2.538 RESID 131 (K): C 177.725 177.725 178.872 -1.147 RESID 131 (K): CA 59.987 59.987 59.836 0.152 RESID 131 (K): CB 31.065 31.065 32.180 -1.115 RESID 131 (K): H 7.892 7.892 7.807 0.085 RESID 132 (R): N 118.026 118.026 118.755 -0.729 RESID 132 (R): C 179.174 179.174 178.995 0.179 RESID 132 (R): CA 59.443 59.443 59.064 0.379 RESID 132 (R): CB 28.352 28.352 29.489 -1.137 RESID 132 (R): H 7.443 7.443 7.844 -0.401 RESID 133 (W): N 122.221 122.221 119.651 2.570 RESID 133 (W): C 178.412 178.412 178.925 -0.513 RESID 133 (W): CA 57.964 57.964 58.949 -0.985 RESID 133 (W): CB 28.473 28.473 28.275 0.198 RESID 133 (W): H 7.838 7.838 7.586 0.252 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.265 -0.059 RESID 134 (I): CA 64.967 64.967 65.791 -0.824 RESID 134 (I): CB 36.899 36.899 37.463 -0.564 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.014 1.549 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.369 0.377 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.123 0.598 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.848 1.819 RESID 136 (L): CA 58.362 58.362 58.042 0.320 RESID 136 (L): CB 40.278 40.278 41.379 -1.101 RESID 136 (L): H 8.195 8.195 8.224 -0.029 RESID 137 (G): N 108.300 108.300 106.974 1.326 RESID 137 (G): C 175.559 175.559 176.089 -0.530 RESID 137 (G): CA 47.114 47.114 47.258 -0.144 RESID 137 (G): H 8.104 8.104 8.062 0.042 RESID 138 (L): N 123.101 123.101 122.757 0.344 RESID 138 (L): C 178.850 178.850 178.758 0.092 RESID 138 (L): CA 57.568 57.568 57.613 -0.045 RESID 138 (L): CB 40.986 40.986 41.422 -0.436 RESID 138 (L): H 9.333 9.333 8.262 1.071 RESID 139 (N): N 117.852 117.852 117.540 0.312 RESID 139 (N): C 177.742 177.742 177.447 0.295 RESID 139 (N): CA 56.533 56.533 56.570 -0.037 RESID 139 (N): CB 38.540 38.540 38.466 0.074 RESID 139 (N): H 8.600 8.600 8.351 0.249 RESID 140 (K): N 119.693 119.693 120.381 -0.688 RESID 140 (K): C 178.941 178.941 179.066 -0.125 RESID 140 (K): CA 59.532 59.532 59.395 0.137 RESID 140 (K): CB 31.590 31.590 32.379 -0.789 RESID 140 (K): H 7.498 7.498 7.557 -0.059 RESID 141 (I): N 120.496 120.496 120.145 0.351 RESID 141 (I): C 178.242 178.242 177.868 0.374 RESID 141 (I): CA 64.715 64.715 65.365 -0.650 RESID 141 (I): CB 37.361 37.361 38.034 -0.673 RESID 141 (I): H 7.830 7.830 7.963 -0.133 RESID 142 (V): N 118.907 118.907 118.857 0.050 RESID 142 (V): C 178.837 178.837 177.920 0.917 RESID 142 (V): CA 65.073 65.073 66.262 -1.189 RESID 142 (V): CB 30.815 30.815 30.980 -0.165 RESID 142 (V): H 8.405 8.405 8.365 0.040 RESID 143 (R): N 118.053 118.053 118.932 -0.879 RESID 143 (R): C 177.905 177.905 177.544 0.361 RESID 143 (R): CA 57.985 57.985 59.193 -1.208 RESID 143 (R): CB 29.022 29.022 30.211 -1.189 RESID 143 (R): H 7.497 7.497 8.077 -0.580 RESID 144 (M): N 117.938 117.938 116.814 1.124 RESID 144 (M): C 177.038 177.038 177.555 -0.517 RESID 144 (M): CA 57.002 57.002 56.838 0.164 RESID 144 (M): CB 31.937 31.937 32.584 -0.647 RESID 144 (M): H 7.794 7.794 7.659 0.135 RESID 145 (Y): N 117.996 117.996 119.394 -1.398 RESID 145 (Y): C 175.823 175.823 176.373 -0.550 RESID 145 (Y): CA 58.392 58.392 60.361 -1.970 RESID 145 (Y): CB 38.055 38.055 39.129 -1.073 RESID 145 (Y): H 7.957 7.957 7.965 -0.008 RESID 146 (S): N 117.703 117.703 114.701 3.002 RESID 146 (S): CA 55.843 55.843 57.558 -1.715 RESID 146 (S): CB 62.819 62.819 63.710 -0.891 RESID 146 (S): H 7.816 7.816 7.939 -0.123 RESID 147 (P): C 177.307 177.307 176.688 0.619 RESID 147 (P): CA 62.982 62.982 63.533 -0.552 RESID 147 (P): CB 31.105 31.105 31.934 -0.829 RESID 148 (T): N 114.189 114.189 110.292 3.897 RESID 148 (T): C 174.384 174.384 172.967 1.417 RESID 148 (T): CA 61.754 61.754 61.276 0.478 RESID 148 (T): CB 69.126 69.126 70.244 -1.118 RESID 148 (T): H 8.243 8.243 7.778 0.465 RESID 149 (S): N 118.039 118.039 116.181 1.858 RESID 149 (S): C 176.049 176.049 174.237 1.812 RESID 149 (S): CA 57.084 57.084 57.130 -0.046 RESID 149 (S): CB 63.773 63.773 64.692 -0.919 RESID 149 (S): H 8.209 8.209 8.158 0.051 RESID 150 (I): N 123.218 123.218 118.580 4.638 RESID 150 (I): C 175.838 175.838 176.617 -0.779 RESID 150 (I): CA 61.409 61.409 62.208 -0.799 RESID 150 (I): CB 37.304 37.304 36.756 0.548 RESID 150 (I): H 8.462 8.462 8.396 0.066 RESID 151 (L): N 120.025 120.025 123.500 -3.475 RESID 151 (L): C 177.716 177.716 177.310 0.406 RESID 151 (L): CA 56.064 56.064 57.217 -1.153 RESID 151 (L): CB 40.557 40.557 42.210 -1.653 RESID 151 (L): H 7.571 7.571 7.672 -0.101 RESID 152 (D): N 116.908 116.908 114.485 2.423 RESID 152 (D): C 175.895 175.895 176.147 -0.252 RESID 152 (D): CA 53.746 53.746 53.087 0.659 RESID 152 (D): CB 41.286 41.286 40.902 0.384 RESID 152 (D): H 7.630 7.630 8.100 -0.470 RESID 153 (I): N 122.319 122.319 123.514 -1.195 RESID 153 (I): C 173.853 173.853 175.215 -1.362 RESID 153 (I): CA 59.638 59.638 60.818 -1.180 RESID 153 (I): CB 34.747 34.747 35.491 -0.744 RESID 153 (I): H 7.403 7.403 7.592 -0.189 RESID 154 (R): N 124.387 124.387 126.250 -1.863 RESID 154 (R): C 175.827 175.827 175.191 0.636 RESID 154 (R): CA 53.765 53.765 54.065 -0.300 RESID 154 (R): CB 31.680 31.680 32.613 -0.933 RESID 154 (R): H 8.139 8.139 7.910 0.229 RESID 155 (Q): N 127.249 127.249 125.501 1.748 RESID 155 (Q): C 177.138 177.138 176.432 0.706 RESID 155 (Q): CA 55.402 55.402 56.082 -0.680 RESID 155 (Q): CB 26.369 26.369 29.216 -2.847 RESID 155 (Q): H 7.672 7.672 7.617 0.055 RESID 156 (G): N 116.938 116.938 113.559 3.379 RESID 156 (G): C 173.487 173.487 174.857 -1.370 RESID 156 (G): CA 44.636 44.636 43.377 1.259 RESID 156 (G): H 9.758 9.758 8.942 0.816 RESID 157 (P): C 177.032 177.032 176.919 0.113 RESID 157 (P): CA 65.230 65.230 64.642 0.588 RESID 157 (P): CB 29.734 29.734 31.950 -2.216 RESID 158 (K): N 115.461 115.461 115.858 -0.397 RESID 158 (K): C 175.647 175.647 175.859 -0.212 RESID 158 (K): CA 53.583 53.583 55.075 -1.492 RESID 158 (K): CB 31.253 31.253 32.222 -0.969 RESID 158 (K): H 8.450 8.450 7.814 0.636 RESID 159 (E): N 126.095 126.095 122.655 3.440 RESID 159 (E): C 174.613 174.613 174.676 -0.063 RESID 159 (E): CA 53.043 53.043 53.961 -0.917 RESID 159 (E): CB 30.960 30.960 30.806 0.154 RESID 159 (E): H 6.953 6.953 7.534 -0.581 RESID 160 (P): C 177.565 177.565 176.960 0.605 RESID 160 (P): CA 62.981 62.981 63.223 -0.242 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 125.206 3.081 RESID 161 (F): C 176.802 176.802 176.879 -0.077 RESID 161 (F): CA 62.535 62.535 62.285 0.250 RESID 161 (F): CB 38.448 38.448 39.725 -1.278 RESID 161 (F): H 9.394 9.394 9.181 0.213 RESID 162 (R): N 116.012 116.012 117.474 -1.462 RESID 162 (R): C 177.306 177.306 177.422 -0.116 RESID 162 (R): CA 59.309 59.309 58.664 0.645 RESID 162 (R): CB 28.973 28.973 28.760 0.213 RESID 162 (R): H 8.971 8.971 8.398 0.573 RESID 163 (D): N 119.311 119.311 120.766 -1.455 RESID 163 (D): C 178.200 178.200 177.579 0.621 RESID 163 (D): CA 56.674 56.674 56.808 -0.134 RESID 163 (D): CB 39.404 39.404 40.734 -1.331 RESID 163 (D): H 6.904 6.904 7.754 -0.850 RESID 164 (Y): N 124.751 124.751 121.822 2.929 RESID 164 (Y): C 175.827 175.827 177.632 -1.805 RESID 164 (Y): CA 59.022 59.022 60.921 -1.899 RESID 164 (Y): CB 37.334 37.334 38.229 -0.895 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.967 1.484 RESID 165 (V): C 177.809 177.809 177.887 -0.078 RESID 165 (V): CA 65.890 65.890 66.857 -0.967 RESID 165 (V): CB 30.516 30.516 31.081 -0.565 RESID 165 (V): H 8.199 8.199 8.030 0.169 RESID 166 (D): N 117.911 117.911 119.625 -1.714 RESID 166 (D): C 178.810 178.810 178.998 -0.188 RESID 166 (D): CA 57.211 57.211 57.495 -0.284 RESID 166 (D): CB 40.419 40.419 40.144 0.275 RESID 166 (D): H 7.436 7.436 7.809 -0.373 RESID 167 (R): N 119.417 119.417 119.914 -0.497 RESID 167 (R): C 178.956 178.956 178.721 0.235 RESID 167 (R): CA 59.500 59.500 59.287 0.213 RESID 167 (R): CB 29.748 29.748 30.232 -0.484 RESID 167 (R): H 7.846 7.846 7.918 -0.072 RESID 168 (F): N 124.802 124.802 121.319 3.483 RESID 168 (F): C 177.173 177.173 177.086 0.087 RESID 168 (F): CA 61.738 61.738 61.843 -0.105 RESID 168 (F): CB 38.397 38.397 38.791 -0.394 RESID 168 (F): H 8.937 8.937 8.542 0.395 RESID 169 (Y): N 116.773 116.773 119.379 -2.606 RESID 169 (Y): C 178.933 178.933 177.438 1.495 RESID 169 (Y): CA 62.795 62.795 62.275 0.520 RESID 169 (Y): CB 36.463 36.463 38.470 -2.007 RESID 169 (Y): H 8.588 8.588 8.756 -0.168 RESID 170 (K): N 121.137 121.137 119.352 1.785 RESID 170 (K): C 179.460 179.460 179.178 0.282 RESID 170 (K): CA 59.469 59.469 59.464 0.005 RESID 170 (K): CB 31.416 31.416 31.978 -0.562 RESID 170 (K): H 8.188 8.188 8.366 -0.178 RESID 171 (T): N 117.164 117.164 116.497 0.667 RESID 171 (T): C 175.757 175.757 176.161 -0.404 RESID 171 (T): CA 65.985 65.985 65.627 0.358 RESID 171 (T): CB 67.866 67.866 68.497 -0.631 RESID 171 (T): H 7.593 7.593 7.884 -0.291 RESID 172 (L): N 122.652 122.652 121.845 0.807 RESID 172 (L): C 178.272 178.272 179.045 -0.773 RESID 172 (L): CA 57.093 57.093 57.584 -0.491 RESID 172 (L): CB 41.061 41.061 41.523 -0.462 RESID 172 (L): H 7.822 7.822 8.075 -0.253 RESID 173 (R): N 116.836 116.836 117.940 -1.104 RESID 173 (R): C 177.861 177.861 178.269 -0.408 RESID 173 (R): CA 57.454 57.454 58.151 -0.697 RESID 173 (R): CB 28.836 28.836 29.421 -0.584 RESID 173 (R): H 7.868 7.868 7.996 -0.128 RESID 174 (A): N 122.072 122.072 119.400 2.672 RESID 174 (A): C 178.754 178.754 177.416 1.338 RESID 174 (A): CA 53.140 53.140 52.207 0.933 RESID 174 (A): CB 17.696 17.696 19.063 -1.367 RESID 174 (A): H 7.502 7.502 7.270 0.232 RESID 175 (E): N 118.608 118.608 119.134 -0.526 RESID 175 (E): CA 56.862 56.862 55.039 1.823 RESID 175 (E): CB 29.061 29.061 30.096 -1.034 RESID 175 (E): H 7.891 7.891 7.449 0.442 RESID 176 (Q): C 176.010 176.010 174.726 1.284 RESID 176 (Q): CA 55.871 55.871 55.445 0.426 RESID 176 (Q): CB 27.612 27.612 28.087 -0.475 RESID 177 (A): N 123.211 123.211 126.699 -3.488 RESID 177 (A): C 177.935 177.935 176.082 1.853 RESID 177 (A): CA 52.492 52.492 50.696 1.796 RESID 177 (A): CB 18.267 18.267 21.179 -2.912 RESID 177 (A): H 7.910 7.910 8.243 -0.333 RESID 178 (S): N 114.405 114.405 115.410 -1.005 RESID 178 (S): C 174.829 174.829 175.709 -0.880 RESID 178 (S): CA 57.818 57.818 58.643 -0.825 RESID 178 (S): CB 63.324 63.324 64.768 -1.444 RESID 178 (S): H 8.050 8.050 8.369 -0.319 RESID 179 (Q): N 121.601 121.601 121.509 0.092 RESID 179 (Q): CA 56.477 56.477 59.330 -2.853 RESID 179 (Q): CB 28.612 28.612 28.722 -0.110 RESID 179 (Q): H 8.387 8.387 9.084 -0.697 RESID 182 (K): C 177.038 177.038 178.893 -1.855 RESID 183 (N): N 119.440 119.440 119.037 0.403 RESID 183 (N): C 175.535 175.535 177.381 -1.846 RESID 183 (N): CA 53.510 53.510 56.817 -3.307 RESID 183 (N): CB 38.063 38.063 38.487 -0.424 RESID 183 (N): H 8.361 8.361 8.377 -0.016 RESID 184 (A): N 123.874 123.874 122.462 1.412 RESID 184 (A): C 178.395 178.395 179.108 -0.713 RESID 184 (A): CA 53.252 53.252 54.979 -1.727 RESID 184 (A): CB 18.013 18.013 18.325 -0.312 RESID 184 (A): H 8.113 8.113 7.663 0.450 RESID 185 (A): N 122.374 122.374 121.455 0.919 RESID 185 (A): C 179.011 179.011 179.388 -0.377 RESID 185 (A): CA 52.991 52.991 55.534 -2.543 RESID 185 (A): CB 17.509 17.509 18.582 -1.073 RESID 185 (A): H 8.228 8.228 7.873 0.355 RESID 186 (T): N 114.868 114.868 110.180 4.688 RESID 186 (T): C 175.524 175.524 176.900 -1.376 RESID 186 (T): CA 64.805 64.805 65.716 -0.911 RESID 186 (T): CB 68.599 68.599 69.178 -0.579 RESID 186 (T): H 8.065 8.065 8.010 0.055 RESID 187 (E): N 120.429 120.429 120.191 0.238 RESID 187 (E): C 177.966 177.966 177.594 0.372 RESID 187 (E): CA 59.121 59.121 58.487 0.634 RESID 187 (E): CB 28.388 28.388 30.336 -1.948 RESID 187 (E): H 8.501 8.501 8.147 0.354 RESID 188 (T): N 113.138 113.138 113.629 -0.491 RESID 188 (T): C 176.432 176.432 175.907 0.525 RESID 188 (T): CA 64.518 64.518 64.545 -0.027 RESID 188 (T): CB 68.412 68.412 70.352 -1.940 RESID 188 (T): H 7.655 7.655 8.265 -0.610 RESID 189 (L): N 123.675 123.675 123.677 -0.002 RESID 189 (L): C 177.464 177.464 178.287 -0.823 RESID 189 (L): CA 57.020 57.020 58.129 -1.109 RESID 189 (L): CB 41.061 41.061 41.016 0.045 RESID 189 (L): H 7.774 7.774 7.935 -0.161 RESID 190 (L): N 119.986 119.986 120.519 -0.533 RESID 190 (L): C 180.380 180.380 177.894 2.486 RESID 190 (L): CA 57.020 57.020 57.816 -0.796 RESID 190 (L): CB 40.622 40.622 41.201 -0.579 RESID 190 (L): H 7.555 7.555 7.751 -0.196 RESID 191 (V): N 117.204 117.204 112.305 4.899 RESID 191 (V): C 177.419 177.419 178.597 -1.178 RESID 191 (V): CA 65.633 65.633 64.244 1.389 RESID 191 (V): CB 30.956 30.956 31.193 -0.237 RESID 191 (V): H 7.362 7.362 7.308 0.055 RESID 192 (Q): N 117.410 117.410 121.450 -4.040 RESID 192 (Q): C 177.688 177.688 177.736 -0.048 RESID 192 (Q): CA 58.390 58.390 58.532 -0.142 RESID 192 (Q): CB 27.993 27.993 28.583 -0.590 RESID 192 (Q): H 7.833 7.833 8.627 -0.794 RESID 193 (N): N 115.828 115.828 115.226 0.602 RESID 193 (N): C 174.885 174.885 173.981 0.904 RESID 193 (N): CA 52.412 52.412 52.959 -0.547 RESID 193 (N): CB 37.762 37.762 39.408 -1.646 RESID 193 (N): H 7.754 7.754 8.381 -0.627 RESID 194 (A): N 124.973 124.973 122.459 2.514 RESID 194 (A): C 175.707 175.707 176.815 -1.108 RESID 194 (A): CA 51.299 51.299 51.950 -0.651 RESID 194 (A): CB 17.899 17.899 19.654 -1.755 RESID 194 (A): H 7.223 7.223 7.464 -0.241 RESID 195 (N): N 119.681 119.681 119.718 -0.037 RESID 195 (N): C 172.979 172.979 175.379 -2.400 RESID 195 (N): CA 50.977 50.977 52.209 -1.232 RESID 195 (N): CB 34.826 34.826 37.661 -2.835 RESID 195 (N): H 8.998 8.998 8.169 0.829 RESID 196 (P): C 178.957 178.957 178.227 0.730 RESID 196 (P): CA 66.313 66.313 66.027 0.286 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 117.391 -1.419 RESID 197 (D): C 179.114 179.114 178.081 1.033 RESID 197 (D): CA 56.882 56.882 56.355 0.527 RESID 197 (D): CB 40.323 40.323 40.617 -0.294 RESID 197 (D): H 7.626 7.626 9.205 -1.579 RESID 198 (C): N 116.920 116.920 119.287 -2.367 RESID 198 (C): C 176.548 176.548 176.134 0.414 RESID 198 (C): CA 63.112 63.112 61.808 1.304 RESID 198 (C): CB 27.065 27.065 28.264 -1.199 RESID 198 (C): H 8.484 8.484 7.915 0.569 RESID 199 (K): N 122.047 122.047 121.010 1.037 RESID 199 (K): C 178.115 178.115 178.463 -0.348 RESID 199 (K): CA 60.964 60.964 60.013 0.951 RESID 199 (K): CB 31.374 31.374 32.356 -0.982 RESID 199 (K): H 9.403 9.403 8.559 0.844 RESID 200 (T): N 113.368 113.368 112.661 0.707 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.706 -0.193 RESID 201 (I): N 122.754 122.754 121.764 0.990 RESID 201 (I): C 178.422 178.422 178.310 0.112 RESID 201 (I): CA 63.967 63.967 63.975 -0.008 RESID 201 (I): CB 37.242 37.242 37.832 -0.590 RESID 201 (I): H 6.717 6.717 7.063 -0.346 RESID 202 (L): N 119.172 119.172 120.385 -1.213 RESID 202 (L): C 180.658 180.658 178.953 1.705 RESID 202 (L): CA 57.088 57.088 57.712 -0.624 RESID 202 (L): CB 40.987 40.987 41.448 -0.461 RESID 202 (L): H 8.393 8.393 8.479 -0.086 RESID 203 (K): N 119.364 119.364 118.602 0.762 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.966 0.331 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.477 -0.070 RESID 204 (A): N 120.509 120.509 121.100 -0.591 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.321 -1.828 RESID 204 (A): H 7.076 7.076 7.430 -0.354 RESID 205 (L): N 118.566 118.566 120.443 -1.877 RESID 205 (L): C 178.468 178.468 177.438 1.030 RESID 205 (L): CA 55.890 55.890 54.349 1.541 RESID 205 (L): CB 41.396 41.396 42.413 -1.017 RESID 205 (L): H 7.325 7.325 7.247 0.078 RESID 206 (G): N 104.977 104.977 107.459 -2.482 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.333 -0.421 RESID 206 (G): H 7.392 7.392 8.436 -1.044 RESID 207 (P): C 178.103 178.103 177.614 0.489 RESID 207 (P): CA 63.017 63.017 63.914 -0.897 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.873 3.117 RESID 208 (G): C 174.548 174.548 173.996 0.552 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.091 0.569 RESID 209 (A): N 123.671 123.671 123.853 -0.182 RESID 209 (A): C 177.737 177.737 177.352 0.385 RESID 209 (A): CA 52.003 52.003 52.520 -0.518 RESID 209 (A): CB 18.649 18.649 19.224 -0.575 RESID 209 (A): H 7.060 7.060 7.718 -0.658 RESID 210 (T): N 113.573 113.573 114.641 -1.068 RESID 210 (T): C 175.876 175.876 176.052 -0.176 RESID 210 (T): CA 59.969 59.969 61.621 -1.652 RESID 210 (T): CB 70.921 70.921 70.171 0.750 RESID 210 (T): H 8.509 8.509 8.012 0.497 RESID 211 (L): N 122.818 122.818 123.703 -0.885 RESID 211 (L): C 179.156 179.156 179.036 0.120 RESID 211 (L): CA 57.717 57.717 58.695 -0.978 RESID 211 (L): CB 40.094 40.094 41.356 -1.262 RESID 211 (L): H 8.808 8.808 8.743 0.065 RESID 212 (E): N 117.954 117.954 119.382 -1.428 RESID 212 (E): C 179.562 179.562 178.903 0.659 RESID 212 (E): CA 59.912 59.912 59.871 0.041 RESID 212 (E): CB 28.175 28.175 29.288 -1.113 RESID 212 (E): H 8.486 8.486 8.758 -0.272 RESID 213 (E): N 120.923 120.923 119.507 1.416 RESID 213 (E): C 180.145 180.145 179.046 1.099 RESID 213 (E): CA 59.008 59.008 59.413 -0.405 RESID 213 (E): CB 28.702 28.702 29.354 -0.652 RESID 213 (E): H 7.686 7.686 7.567 0.119 RESID 214 (M): N 120.367 120.367 119.513 0.854 RESID 214 (M): C 177.479 177.479 178.352 -0.873 RESID 214 (M): CA 59.799 59.799 59.947 -0.148 RESID 214 (M): CB 32.189 32.189 32.614 -0.425 RESID 214 (M): H 8.438 8.438 8.412 0.026 RESID 215 (M): N 117.265 117.265 119.527 -2.262 RESID 215 (M): C 179.727 179.727 178.258 1.469 RESID 215 (M): CA 58.940 58.940 58.398 0.542 RESID 215 (M): CB 31.807 31.807 32.087 -0.280 RESID 215 (M): H 8.680 8.680 8.411 0.269 RESID 216 (T): N 117.065 117.065 115.047 2.018 RESID 216 (T): C 176.723 176.723 176.928 -0.205 RESID 216 (T): CA 66.075 66.075 66.331 -0.256 RESID 216 (T): CB 68.120 68.120 68.752 -0.632 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.370 -1.086 RESID 217 (A): C 179.598 179.598 178.345 1.253 RESID 217 (A): CA 54.428 54.428 54.387 0.041 RESID 217 (A): CB 18.026 18.026 18.607 -0.581 RESID 217 (A): H 7.900 7.900 8.078 -0.178 RESID 218 (C): N 111.318 111.318 116.132 -4.814 RESID 218 (C): C 175.569 175.569 174.070 1.499 RESID 218 (C): CA 59.945 59.945 58.070 1.875 RESID 218 (C): CB 27.627 27.627 28.451 -0.824 RESID 218 (C): H 7.318 7.318 7.636 -0.318 RESID 219 (Q): N 122.549 122.549 121.513 1.036 RESID 219 (Q): C 176.515 176.515 176.270 0.245 RESID 219 (Q): CA 57.863 57.863 56.935 0.928 RESID 219 (Q): CB 27.685 27.685 28.183 -0.498 RESID 219 (Q): H 7.437 7.437 7.367 0.070 RESID 220 (G): N 110.115 110.115 113.119 -3.004 RESID 220 (G): C 174.546 174.546 173.912 0.634 RESID 220 (G): CA 44.931 44.931 45.484 -0.553 RESID 220 (G): H 8.555 8.555 8.725 -0.170 N HA C CA CB H RESID 3 (V): -0.035 ----- -0.285 -1.706 -1.988 -0.121 RESID 4 (Q): 0.471 ----- 1.214 -0.035 -0.911 -0.216 RESID 5 (N): 1.832 ----- -0.271 -2.894 -1.487 0.035 RESID 6 (L): -4.931 ----- 1.456 -0.136 -1.603 -0.579 RESID 7 (Q): -1.321 ----- -0.050 0.292 -0.316 -0.646 RESID 8 (G): 1.192 ----- 0.212 -0.162 ----- 0.413 RESID 9 (Q): 1.236 ----- -0.413 -1.305 -0.539 -0.166 RESID 10 (M): -1.997 ----- -0.365 -0.728 -0.804 -0.219 RESID 11 (V): 4.051 ----- 0.268 0.825 -0.408 0.116 RESID 12 (H): 0.229 ----- ----- 1.168 0.604 -0.128 RESID 13 (Q): -0.963 ----- -0.285 -0.625 0.598 0.144 RESID 14 (A): -1.081 ----- 0.292 -0.442 -1.649 -0.020 RESID 15 (I): -1.082 ----- -1.806 -0.199 -0.557 -0.299 RESID 16 (S): 0.687 ----- 0.011 -1.815 -0.332 -0.077 RESID 17 (P): ----- ----- 0.392 -0.702 -0.856 ----- RESID 18 (R): -0.703 ----- 1.152 -0.684 -1.087 -0.659 RESID 19 (T): 2.179 ----- -0.892 -0.942 -0.661 0.269 RESID 20 (L): -1.036 ----- -0.679 -0.575 -1.223 -0.638 RESID 21 (N): -1.147 ----- 0.074 -0.794 -1.159 0.220 RESID 22 (A): -0.976 ----- ----- -0.756 -0.620 -0.278 RESID 23 (W): ----- ----- -2.183 -2.025 -0.544 ----- RESID 24 (V): 0.118 ----- 0.457 0.037 -0.519 0.114 RESID 25 (K): -3.460 ----- 0.085 -1.042 -1.541 0.193 RESID 26 (V): ----- ----- -0.525 -1.017 ----- ----- RESID 27 (V): 1.693 ----- 1.337 -0.765 -0.836 -0.110 RESID 28 (E): 0.727 ----- -0.757 -0.498 -0.541 0.589 RESID 29 (E): -1.899 ----- -0.196 -0.061 -0.474 -0.016 RESID 30 (K): -3.587 ----- 0.894 1.052 1.306 0.073 RESID 31 (A): 0.283 ----- -2.683 -1.776 -1.860 0.509 RESID 32 (F): -3.328 ----- 0.154 1.638 -1.332 -0.833 RESID 33 (S): -2.494 ----- -1.437 0.640 -1.577 -0.398 RESID 34 (P): ----- ----- 0.614 0.478 -0.907 ----- RESID 35 (E): -1.870 ----- -0.879 -0.177 0.052 0.807 RESID 36 (V): -2.436 ----- -0.377 -1.419 -1.349 0.393 RESID 37 (I): -0.842 ----- 0.505 0.007 -1.520 -0.134 RESID 38 (P): ----- ----- 1.149 -0.996 -1.950 ----- RESID 39 (M): -0.166 ----- -0.980 -0.115 -0.723 -0.498 RESID 40 (F): 0.016 ----- 1.433 -0.184 -1.368 -0.253 RESID 41 (S): -0.824 ----- 0.001 0.515 ----- 0.136 RESID 42 (A): -1.252 ----- -0.075 -0.116 -1.517 0.251 RESID 44 (S): -2.957 ----- 0.974 -1.073 0.121 -0.469 RESID 45 (E): 4.174 ----- 1.213 0.161 -1.282 -0.033 RESID 46 (G): 4.540 ----- 0.038 0.519 ----- 0.767 RESID 47 (A): -4.454 ----- 1.390 0.617 -0.263 -0.045 RESID 48 (T): -6.795 ----- 0.089 -0.868 0.469 0.535 RESID 49 (P): ----- ----- -1.509 0.456 -1.905 ----- RESID 50 (Q): -0.786 ----- 1.110 0.544 -0.182 0.403 RESID 51 (D): 0.411 ----- -0.810 -0.048 0.038 0.272 RESID 52 (L): 0.585 ----- -0.164 -0.501 -2.341 -0.298 RESID 53 (N): 0.928 ----- 0.553 -0.028 -1.857 0.199 RESID 54 (T): 1.962 ----- 0.464 -0.231 -1.293 0.301 RESID 55 (M): 0.978 ----- 0.196 1.960 0.532 -0.073 RESID 56 (L): 0.918 ----- -0.518 0.118 -1.084 0.488 RESID 57 (N): -2.034 ----- -0.620 -1.245 -1.299 -0.269 RESID 58 (T): -2.928 ----- -0.731 -1.609 -0.151 -0.392 RESID 59 (V): 4.397 ----- -0.647 2.039 -0.723 -0.245 RESID 60 (G): 2.249 ----- -0.791 -2.415 ----- 0.689 RESID 61 (G): 0.418 ----- -1.500 -1.053 ----- -0.191 RESID 62 (H): -3.536 ----- ----- -0.384 0.377 0.445 RESID 63 (Q): -5.134 ----- 1.510 0.880 -0.831 0.280 RESID 64 (A): 0.077 ----- 1.411 -0.137 -0.857 0.159 RESID 65 (A): 0.346 ----- -0.066 -0.693 -1.168 -0.348 RESID 66 (M): -2.561 ----- 1.082 -2.076 -2.348 -0.158 RESID 67 (Q): 2.159 ----- -0.085 -0.403 -1.312 -0.026 RESID 68 (M): -0.804 ----- 1.251 0.689 -0.457 -0.138 RESID 69 (L): 3.352 ----- -0.400 0.520 -0.533 -0.112 RESID 70 (K): -0.614 ----- 0.267 -1.023 -1.480 -0.053 RESID 71 (E): 0.851 ----- 0.233 0.088 -0.711 0.226 RESID 72 (T): 1.047 ----- -0.582 -0.428 -0.508 0.118 RESID 73 (I): 0.272 ----- -0.726 -0.423 -0.821 -0.324 RESID 74 (N): -1.222 ----- 0.995 -1.145 -1.143 -0.412 RESID 75 (E): 1.506 ----- 0.900 -0.228 -0.859 0.047 RESID 76 (E): 1.708 ----- 0.910 -0.688 -2.366 -0.014 RESID 77 (A): 3.038 ----- -0.689 -0.427 -1.337 0.319 RESID 78 (A): -0.911 ----- 1.392 -0.714 -1.472 -0.291 RESID 79 (E): 2.434 ----- -0.098 -0.882 -1.523 0.073 RESID 80 (W): -0.463 ----- 1.082 0.824 -0.893 -0.345 RESID 81 (D): 0.259 ----- 0.786 -0.107 -1.870 -0.052 RESID 82 (R): 2.083 ----- 0.016 0.038 -0.686 0.393 RESID 83 (L): -1.318 ----- -0.814 -1.798 -0.817 -0.291 RESID 84 (H): 3.188 ----- ----- 0.075 -2.043 -0.344 RESID 85 (P): ----- ----- 0.276 0.095 -1.488 ----- RESID 86 (V): 1.736 ----- 0.453 -0.933 -0.492 0.122 RESID 87 (H): 4.137 ----- ----- 0.799 -0.909 1.036 RESID 88 (A): -0.119 ----- -0.492 -0.817 -0.567 -0.238 RESID 89 (G): 0.542 ----- -2.334 -0.009 ----- -0.256 RESID 90 (P): ----- ----- 0.556 -0.364 -1.450 ----- RESID 91 (I): 5.106 ----- 0.311 -0.647 -0.817 0.173 RESID 92 (A): 0.835 ----- -2.277 -0.572 -1.194 -0.201 RESID 93 (P): ----- ----- 0.982 -0.876 -1.248 ----- RESID 94 (G): 8.533 ----- 0.379 -0.035 ----- 0.470 RESID 95 (Q): 1.217 ----- -0.062 -0.214 -2.400 -0.131 RESID 96 (M): 1.751 ----- 0.199 0.833 -0.826 0.115 RESID 97 (R): -0.886 ----- -1.235 -1.540 -2.062 0.082 RESID 98 (E): -2.642 ----- -0.266 -0.952 -0.676 -0.158 RESID 99 (P): ----- ----- 0.617 0.208 ----- ----- RESID 100 (R): 1.399 ----- 0.010 -1.300 -1.793 1.189 RESID 101 (G): 8.494 ----- 0.068 0.626 ----- 2.423 RESID 102 (S): -0.249 ----- 1.086 -0.149 -1.046 0.829 RESID 103 (D): -0.429 ----- 1.889 -0.475 0.260 -0.044 RESID 104 (I): 7.107 ----- -3.783 1.312 -1.685 -0.059 RESID 105 (A): -5.686 ----- -0.314 -1.520 -1.539 -0.631 RESID 106 (G): -4.320 ----- -1.762 -0.811 ----- -0.352 RESID 107 (T): -1.522 ----- 1.357 -1.498 -0.798 0.208 RESID 108 (T): -6.431 ----- -0.883 -0.981 -0.794 -0.513 RESID 109 (S): -4.678 ----- 0.408 -3.320 -0.891 -0.701 RESID 110 (T): -0.921 ----- 0.082 -1.000 0.430 0.399 RESID 111 (L): -0.432 ----- -0.120 -1.086 -1.181 0.061 RESID 112 (Q): -1.065 ----- 1.057 0.168 -0.772 -0.735 RESID 113 (E): 1.036 ----- -1.292 -0.745 -0.886 -0.068 RESID 114 (Q): -1.196 ----- -0.407 0.117 -1.984 -0.228 RESID 115 (I): -1.666 ----- 1.191 0.377 -0.488 -0.047 RESID 116 (G): 3.219 ----- 0.437 -0.063 ----- -0.010 RESID 117 (W): 0.780 ----- 0.743 2.824 -2.648 0.374 RESID 118 (M): -1.511 ----- 0.078 1.406 1.433 0.083 RESID 119 (T): -3.530 ----- -0.887 -0.898 0.368 0.022 RESID 120 (H): 0.413 ----- ----- 0.374 -3.229 -0.711 RESID 121 (N): -0.483 ----- -0.826 -1.895 0.970 -0.148 RESID 123 (P): ----- ----- 1.437 0.520 -0.484 ----- RESID 124 (I): 0.940 ----- 1.466 1.538 -0.675 -0.465 RESID 125 (P): ----- ----- -0.868 0.348 -2.000 ----- RESID 126 (V): -2.308 ----- -0.573 -0.417 -0.639 0.819 RESID 127 (G): -2.151 ----- -0.752 -0.529 ----- -0.840 RESID 128 (E): -0.192 ----- 0.923 -1.322 -1.087 -0.042 RESID 129 (I): 1.819 ----- -1.407 1.161 0.645 0.009 RESID 130 (Y): -2.990 ----- 0.917 -5.130 -1.935 -0.552 RESID 131 (K): -2.538 ----- -1.147 0.152 -1.115 0.085 RESID 132 (R): -0.729 ----- 0.179 0.379 -1.137 -0.401 RESID 133 (W): 2.570 ----- -0.513 -0.985 0.198 0.252 RESID 134 (I): -0.360 ----- -0.059 -0.824 -0.564 0.445 RESID 135 (I): 1.549 ----- 0.370 0.377 -1.100 0.598 RESID 136 (L): 1.996 ----- 1.819 0.320 -1.101 -0.029 RESID 137 (G): 1.326 ----- -0.530 -0.144 ----- 0.042 RESID 138 (L): 0.344 ----- 0.092 -0.045 -0.436 1.071 RESID 139 (N): 0.312 ----- 0.295 -0.037 0.074 0.249 RESID 140 (K): -0.688 ----- -0.125 0.137 -0.789 -0.059 RESID 141 (I): 0.351 ----- 0.374 -0.650 -0.673 -0.133 RESID 142 (V): 0.050 ----- 0.917 -1.189 -0.165 0.040 RESID 143 (R): -0.879 ----- 0.361 -1.208 -1.189 -0.580 RESID 144 (M): 1.124 ----- -0.517 0.164 -0.647 0.135 RESID 145 (Y): -1.398 ----- -0.550 -1.970 -1.073 -0.008 RESID 146 (S): 3.002 ----- ----- -1.715 -0.891 -0.123 RESID 147 (P): ----- ----- 0.619 -0.552 -0.829 ----- RESID 148 (T): 3.897 ----- 1.417 0.478 -1.118 0.465 RESID 149 (S): 1.858 ----- 1.812 -0.046 -0.919 0.051 RESID 150 (I): 4.638 ----- -0.779 -0.799 0.548 0.066 RESID 151 (L): -3.475 ----- 0.406 -1.153 -1.653 -0.101 RESID 152 (D): 2.423 ----- -0.252 0.659 0.384 -0.470 RESID 153 (I): -1.195 ----- -1.362 -1.180 -0.744 -0.189 RESID 154 (R): -1.863 ----- 0.636 -0.300 -0.933 0.229 RESID 155 (Q): 1.748 ----- 0.706 -0.680 -2.847 0.055 RESID 156 (G): 3.379 ----- -1.370 1.259 ----- 0.816 RESID 157 (P): ----- ----- 0.113 0.588 -2.216 ----- RESID 158 (K): -0.397 ----- -0.212 -1.492 -0.969 0.636 RESID 159 (E): 3.440 ----- -0.063 -0.917 0.154 -0.581 RESID 160 (P): ----- ----- 0.605 -0.242 -0.573 ----- RESID 161 (F): 3.081 ----- -0.077 0.250 -1.278 0.213 RESID 162 (R): -1.462 ----- -0.116 0.645 0.213 0.573 RESID 163 (D): -1.455 ----- 0.621 -0.134 -1.331 -0.850 RESID 164 (Y): 2.929 ----- -1.805 -1.899 -0.895 -0.080 RESID 165 (V): 1.484 ----- -0.078 -0.967 -0.565 0.169 RESID 166 (D): -1.714 ----- -0.188 -0.284 0.275 -0.373 RESID 167 (R): -0.497 ----- 0.235 0.213 -0.484 -0.072 RESID 168 (F): 3.483 ----- 0.087 -0.105 -0.394 0.395 RESID 169 (Y): -2.606 ----- 1.495 0.520 -2.007 -0.168 RESID 170 (K): 1.785 ----- 0.282 0.005 -0.562 -0.178 RESID 171 (T): 0.667 ----- -0.404 0.358 -0.631 -0.291 RESID 172 (L): 0.807 ----- -0.773 -0.491 -0.462 -0.253 RESID 173 (R): -1.104 ----- -0.408 -0.697 -0.584 -0.128 RESID 174 (A): 2.672 ----- 1.338 0.933 -1.367 0.232 RESID 175 (E): -0.526 ----- ----- 1.823 -1.034 0.442 RESID 176 (Q): ----- ----- 1.284 0.426 -0.475 ----- RESID 177 (A): -3.488 ----- 1.853 1.796 -2.912 -0.333 RESID 178 (S): -1.005 ----- -0.880 -0.825 -1.444 -0.319 RESID 179 (Q): 0.092 ----- ----- -2.853 -0.110 -0.697 RESID 182 (K): ----- ----- -1.855 ----- ----- ----- RESID 183 (N): 0.403 ----- -1.846 -3.307 -0.424 -0.016 RESID 184 (A): 1.412 ----- -0.713 -1.727 -0.312 0.450 RESID 185 (A): 0.919 ----- -0.377 -2.543 -1.073 0.355 RESID 186 (T): 4.688 ----- -1.376 -0.911 -0.579 0.055 RESID 187 (E): 0.238 ----- 0.372 0.634 -1.948 0.354 RESID 188 (T): -0.491 ----- 0.525 -0.027 -1.940 -0.610 RESID 189 (L): -0.002 ----- -0.823 -1.109 0.045 -0.161 RESID 190 (L): -0.533 ----- 2.486 -0.796 -0.579 -0.196 RESID 191 (V): 4.899 ----- -1.178 1.389 -0.237 0.055 RESID 192 (Q): -4.040 ----- -0.048 -0.142 -0.590 -0.794 RESID 193 (N): 0.602 ----- 0.904 -0.547 -1.646 -0.627 RESID 194 (A): 2.514 ----- -1.108 -0.651 -1.755 -0.241 RESID 195 (N): -0.037 ----- -2.400 -1.232 -2.835 0.829 RESID 196 (P): ----- ----- 0.730 0.286 -0.608 ----- RESID 197 (D): -1.419 ----- 1.033 0.527 -0.294 -1.579 RESID 198 (C): -2.367 ----- 0.414 1.304 -1.199 0.569 RESID 199 (K): 1.037 ----- -0.348 0.951 -0.982 0.844 RESID 200 (T): 0.707 ----- -0.147 0.457 -0.107 -0.193 RESID 201 (I): 0.990 ----- 0.112 -0.008 -0.590 -0.346 RESID 202 (L): -1.213 ----- 1.705 -0.624 -0.461 -0.086 RESID 203 (K): 0.762 ----- 1.245 0.331 -1.842 -0.070 RESID 204 (A): -0.591 ----- 1.217 1.148 -1.828 -0.354 RESID 205 (L): -1.877 ----- 1.030 1.541 -1.017 0.078 RESID 206 (G): -2.482 ----- -3.199 -0.421 ----- -1.044 RESID 207 (P): ----- ----- 0.489 -0.897 -1.157 ----- RESID 208 (G): 3.117 ----- 0.552 0.712 ----- 0.569 RESID 209 (A): -0.182 ----- 0.385 -0.518 -0.575 -0.658 RESID 210 (T): -1.068 ----- -0.176 -1.652 0.750 0.497 RESID 211 (L): -0.885 ----- 0.120 -0.978 -1.262 0.065 RESID 212 (E): -1.428 ----- 0.659 0.041 -1.113 -0.272 RESID 213 (E): 1.416 ----- 1.099 -0.405 -0.652 0.119 RESID 214 (M): 0.854 ----- -0.873 -0.148 -0.425 0.026 RESID 215 (M): -2.262 ----- 1.469 0.542 -0.280 0.269 RESID 216 (T): 2.018 ----- -0.205 -0.256 -0.632 0.252 RESID 217 (A): -1.086 ----- 1.253 0.041 -0.581 -0.178 RESID 218 (C): -4.814 ----- 1.499 1.875 -0.824 -0.318 RESID 219 (Q): 1.036 ----- 0.245 0.928 -0.498 0.070 RESID 220 (G): -3.004 ----- 0.634 -0.553 ----- -0.170 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 196 Average Difference: -0.074 +/- 2.473 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 206 Average Difference: -0.047 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 214 Average Difference: 0.307 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 196 Average Difference: 0.911 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 196 Average Difference: 0.004 +/- 0.452 ppm ############################################################################ For conformer 83: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.781 5.010 RESID 2 (I): C 175.063 175.063 174.500 0.563 RESID 2 (I): CA 60.065 60.065 59.886 0.179 RESID 2 (I): CB 36.867 36.867 41.178 -4.311 RESID 2 (I): H 8.831 8.831 8.072 0.759 RESID 3 (V): N 123.354 123.354 124.334 -0.980 RESID 3 (V): C 173.617 173.617 173.496 0.121 RESID 3 (V): CA 58.823 58.823 60.041 -1.218 RESID 3 (V): CB 34.329 34.329 37.020 -2.691 RESID 3 (V): H 8.860 8.860 9.020 -0.160 RESID 4 (Q): N 122.481 122.481 123.740 -1.259 RESID 4 (Q): C 176.888 176.888 175.622 1.266 RESID 4 (Q): CA 54.550 54.550 54.655 -0.105 RESID 4 (Q): CB 29.830 29.830 30.556 -0.726 RESID 4 (Q): H 8.296 8.296 8.539 -0.243 RESID 5 (N): N 124.947 124.947 124.744 0.203 RESID 5 (N): C 177.119 177.119 177.086 0.033 RESID 5 (N): CA 50.735 50.735 53.469 -2.734 RESID 5 (N): CB 38.044 38.044 39.574 -1.530 RESID 5 (N): H 8.826 8.826 8.890 -0.064 RESID 6 (L): N 119.183 119.183 124.274 -5.091 RESID 6 (L): C 178.117 178.117 177.643 0.474 RESID 6 (L): CA 56.988 56.988 57.437 -0.449 RESID 6 (L): CB 40.486 40.486 42.164 -1.678 RESID 6 (L): H 8.105 8.105 8.769 -0.664 RESID 7 (Q): N 116.388 116.388 117.929 -1.541 RESID 7 (Q): C 176.227 176.227 176.073 0.154 RESID 7 (Q): CA 55.791 55.791 55.427 0.364 RESID 7 (Q): CB 27.704 27.704 28.924 -1.220 RESID 7 (Q): H 7.501 7.501 8.349 -0.848 RESID 8 (G): N 108.183 108.183 106.074 2.109 RESID 8 (G): C 174.173 174.173 173.851 0.322 RESID 8 (G): CA 45.064 45.064 45.125 -0.061 RESID 8 (G): H 8.026 8.026 7.562 0.464 RESID 9 (Q): N 120.487 120.487 119.104 1.383 RESID 9 (Q): C 175.131 175.131 175.521 -0.390 RESID 9 (Q): CA 53.886 53.886 55.076 -1.190 RESID 9 (Q): CB 28.735 28.735 29.209 -0.474 RESID 9 (Q): H 7.851 7.851 7.992 -0.141 RESID 10 (M): N 121.210 121.210 122.664 -1.454 RESID 10 (M): C 175.932 175.932 176.587 -0.655 RESID 10 (M): CA 53.785 53.785 54.020 -0.235 RESID 10 (M): CB 30.347 30.347 31.074 -0.727 RESID 10 (M): H 8.400 8.400 8.594 -0.194 RESID 11 (V): N 120.416 120.416 120.481 -0.065 RESID 11 (V): C 174.205 174.205 174.223 -0.018 RESID 11 (V): CA 59.235 59.235 59.048 0.187 RESID 11 (V): CB 34.596 34.596 35.031 -0.435 RESID 11 (V): H 9.040 9.040 8.911 0.129 RESID 12 (H): N 121.909 121.909 119.487 2.422 RESID 12 (H): CA 56.870 56.870 54.113 2.757 RESID 12 (H): CB 31.668 31.668 30.334 1.334 RESID 12 (H): H 8.642 8.642 7.547 1.095 RESID 13 (Q): N 126.082 126.082 123.967 2.115 RESID 13 (Q): C 173.720 173.720 174.636 -0.916 RESID 13 (Q): CA 53.626 53.626 54.301 -0.675 RESID 13 (Q): CB 31.475 31.475 30.467 1.008 RESID 13 (Q): H 7.896 7.896 8.200 -0.304 RESID 14 (A): N 125.781 125.781 127.532 -1.751 RESID 14 (A): C 178.131 178.131 177.967 0.164 RESID 14 (A): CA 51.739 51.739 52.304 -0.565 RESID 14 (A): CB 18.009 18.009 19.553 -1.544 RESID 14 (A): H 8.247 8.247 8.352 -0.105 RESID 15 (I): N 121.877 121.877 121.574 0.303 RESID 15 (I): C 174.650 174.650 176.739 -2.089 RESID 15 (I): CA 61.603 61.603 61.589 0.014 RESID 15 (I): CB 37.613 37.613 37.950 -0.337 RESID 15 (I): H 8.202 8.202 8.416 -0.214 RESID 16 (S): N 123.697 123.697 121.819 1.878 RESID 16 (S): C 174.298 174.298 174.534 -0.236 RESID 16 (S): CA 55.836 55.836 56.655 -0.819 RESID 16 (S): CB 63.057 63.057 64.245 -1.188 RESID 16 (S): H 8.384 8.384 8.426 -0.042 RESID 17 (P): C 178.827 178.827 178.125 0.702 RESID 17 (P): CA 64.869 64.869 65.199 -0.330 RESID 17 (P): CB 31.142 31.142 31.774 -0.632 RESID 18 (R): N 116.504 116.504 117.278 -0.774 RESID 18 (R): C 179.351 179.351 177.976 1.375 RESID 18 (R): CA 58.833 58.833 59.850 -1.017 RESID 18 (R): CB 28.926 28.926 30.113 -1.187 RESID 18 (R): H 7.897 7.897 7.676 0.222 RESID 19 (T): N 119.908 119.908 117.754 2.154 RESID 19 (T): C 175.817 175.817 176.744 -0.927 RESID 19 (T): CA 65.762 65.762 66.701 -0.939 RESID 19 (T): CB 67.762 67.762 68.408 -0.646 RESID 19 (T): H 7.618 7.618 7.351 0.267 RESID 20 (L): N 121.346 121.346 121.654 -0.308 RESID 20 (L): C 178.591 178.591 178.837 -0.246 RESID 20 (L): CA 57.830 57.830 58.239 -0.409 RESID 20 (L): CB 40.426 40.426 41.493 -1.067 RESID 20 (L): H 7.956 7.956 8.560 -0.604 RESID 21 (N): N 116.331 116.331 117.345 -1.014 RESID 21 (N): C 177.526 177.526 177.380 0.146 RESID 21 (N): CA 55.679 55.679 56.160 -0.480 RESID 21 (N): CB 37.657 37.657 38.353 -0.696 RESID 21 (N): H 8.517 8.517 8.306 0.211 RESID 22 (A): N 122.526 122.526 123.345 -0.819 RESID 22 (A): CA 54.428 54.428 55.163 -0.735 RESID 22 (A): CB 17.409 17.409 18.123 -0.714 RESID 22 (A): H 7.702 7.702 7.968 -0.266 RESID 23 (W): C 175.906 175.906 178.116 -2.210 RESID 23 (W): CA 58.122 58.122 60.165 -2.043 RESID 23 (W): CB 29.341 29.341 29.876 -0.535 RESID 24 (V): N 118.480 118.480 119.546 -1.066 RESID 24 (V): C 178.306 178.306 177.520 0.786 RESID 24 (V): CA 66.097 66.097 65.734 0.363 RESID 24 (V): CB 30.675 30.675 31.517 -0.842 RESID 24 (V): H 8.221 8.221 8.191 0.030 RESID 25 (K): N 118.035 118.035 120.962 -2.927 RESID 25 (K): C 178.704 178.704 178.577 0.127 RESID 25 (K): CA 58.386 58.386 59.748 -1.362 RESID 25 (K): CB 30.792 30.792 32.315 -1.523 RESID 25 (K): H 7.698 7.698 7.517 0.181 RESID 26 (V): C 177.469 177.469 178.008 -0.539 RESID 26 (V): CA 65.601 65.601 66.662 -1.061 RESID 27 (V): N 120.533 120.533 118.763 1.770 RESID 27 (V): C 179.017 179.017 177.789 1.228 RESID 27 (V): CA 65.302 65.302 66.026 -0.724 RESID 27 (V): CB 29.846 29.846 30.654 -0.808 RESID 27 (V): H 7.246 7.246 7.377 -0.131 RESID 28 (E): N 119.999 119.999 118.983 1.016 RESID 28 (E): C 178.548 178.548 179.268 -0.720 RESID 28 (E): CA 58.829 58.829 59.510 -0.681 RESID 28 (E): CB 28.996 28.996 29.507 -0.511 RESID 28 (E): H 8.163 8.163 7.518 0.645 RESID 29 (E): N 116.358 116.358 118.975 -2.617 RESID 29 (E): C 178.425 178.425 178.928 -0.503 RESID 29 (E): CA 58.042 58.042 57.922 0.120 RESID 29 (E): CB 29.953 29.953 30.284 -0.331 RESID 29 (E): H 8.002 8.002 8.037 -0.035 RESID 30 (K): N 115.943 115.943 120.272 -4.329 RESID 30 (K): C 176.723 176.723 175.710 1.013 RESID 30 (K): CA 54.979 54.979 54.022 0.957 RESID 30 (K): CB 31.428 31.428 30.013 1.415 RESID 30 (K): H 8.310 8.310 8.353 -0.043 RESID 31 (A): N 123.665 123.665 123.407 0.258 RESID 31 (A): C 174.015 174.015 176.808 -2.793 RESID 31 (A): CA 52.642 52.642 54.532 -1.890 RESID 31 (A): CB 16.588 16.588 18.544 -1.956 RESID 31 (A): H 7.781 7.781 7.323 0.458 RESID 32 (F): N 113.862 113.862 117.382 -3.520 RESID 32 (F): C 174.661 174.661 174.553 0.108 RESID 32 (F): CA 57.609 57.609 56.069 1.540 RESID 32 (F): CB 36.578 36.578 38.196 -1.618 RESID 32 (F): H 7.179 7.179 8.220 -1.041 RESID 33 (S): N 114.864 114.864 118.971 -4.107 RESID 33 (S): C 173.330 173.330 174.214 -0.884 RESID 33 (S): CA 56.575 56.575 58.066 -1.491 RESID 33 (S): CB 62.710 62.710 63.233 -0.524 RESID 33 (S): H 7.105 7.105 7.638 -0.533 RESID 34 (P): C 178.587 178.587 178.511 0.076 RESID 34 (P): CA 65.758 65.758 65.328 0.430 RESID 34 (P): CB 30.853 30.853 31.829 -0.976 RESID 35 (E): N 116.240 116.240 117.527 -1.287 RESID 35 (E): C 177.344 177.344 178.725 -1.381 RESID 35 (E): CA 58.325 58.325 58.980 -0.655 RESID 35 (E): CB 28.896 28.896 29.106 -0.210 RESID 35 (E): H 8.506 8.506 8.851 -0.345 RESID 36 (V): N 117.206 117.206 119.810 -2.604 RESID 36 (V): C 176.812 176.812 177.632 -0.820 RESID 36 (V): CA 64.643 64.643 66.205 -1.562 RESID 36 (V): CB 30.708 30.708 31.771 -1.063 RESID 36 (V): H 8.179 8.179 7.972 0.207 RESID 37 (I): N 119.576 119.576 120.463 -0.887 RESID 37 (I): C 175.364 175.364 174.965 0.399 RESID 37 (I): CA 67.294 67.294 67.127 0.167 RESID 37 (I): CB 34.031 34.031 35.561 -1.530 RESID 37 (I): H 7.438 7.438 7.546 -0.108 RESID 38 (P): C 180.208 180.208 179.076 1.132 RESID 38 (P): CA 64.991 64.991 65.981 -0.990 RESID 38 (P): CB 29.647 29.647 31.599 -1.952 RESID 39 (M): N 116.413 116.413 116.594 -0.181 RESID 39 (M): C 177.328 177.328 178.335 -1.007 RESID 39 (M): CA 57.774 57.774 57.788 -0.014 RESID 39 (M): CB 31.107 31.107 31.805 -0.698 RESID 39 (M): H 7.024 7.024 7.536 -0.512 RESID 40 (F): N 120.989 120.989 121.153 -0.164 RESID 40 (F): C 178.739 178.739 177.232 1.507 RESID 40 (F): CA 61.458 61.458 61.886 -0.428 RESID 40 (F): CB 37.571 37.571 38.878 -1.307 RESID 40 (F): H 8.736 8.736 8.994 -0.258 RESID 41 (S): N 114.834 114.834 116.181 -1.347 RESID 41 (S): C 175.784 175.784 176.583 -0.799 RESID 41 (S): CA 61.979 61.979 61.419 0.560 RESID 41 (S): H 8.329 8.329 8.128 0.201 RESID 42 (A): N 122.458 122.458 125.299 -2.841 RESID 42 (A): C 180.324 180.324 180.263 0.061 RESID 42 (A): CA 54.372 54.372 54.670 -0.298 RESID 42 (A): CB 17.418 17.418 18.563 -1.145 RESID 42 (A): H 7.710 7.710 7.579 0.131 RESID 44 (S): N 109.668 109.668 110.663 -0.995 RESID 44 (S): C 174.789 174.789 174.224 0.565 RESID 44 (S): CA 57.032 57.032 57.229 -0.197 RESID 44 (S): CB 62.801 62.801 62.676 0.125 RESID 44 (S): H 7.079 7.079 7.574 -0.494 RESID 45 (E): N 125.622 125.622 122.948 2.674 RESID 45 (E): C 178.227 178.227 177.386 0.841 RESID 45 (E): CA 57.752 57.752 57.338 0.414 RESID 45 (E): CB 28.288 28.288 29.073 -0.785 RESID 45 (E): H 7.015 7.015 7.250 -0.235 RESID 46 (G): N 115.828 115.828 110.830 4.998 RESID 46 (G): C 174.318 174.318 173.926 0.392 RESID 46 (G): CA 45.438 45.438 45.209 0.229 RESID 46 (G): H 9.212 9.212 8.608 0.604 RESID 47 (A): N 120.284 120.284 124.571 -4.287 RESID 47 (A): C 178.457 178.457 177.255 1.202 RESID 47 (A): CA 52.699 52.699 51.972 0.727 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.447 -0.031 RESID 48 (T): N 109.449 109.449 115.541 -6.092 RESID 48 (T): C 174.625 174.625 174.607 0.018 RESID 48 (T): CA 59.499 59.499 59.446 0.054 RESID 48 (T): CB 68.913 68.913 68.723 0.190 RESID 48 (T): H 8.718 8.718 7.971 0.747 RESID 49 (P): C 176.943 176.943 178.598 -1.655 RESID 49 (P): CA 66.751 66.751 66.169 0.582 RESID 49 (P): CB 29.736 29.736 31.651 -1.915 RESID 50 (Q): N 116.424 116.424 117.251 -0.827 RESID 50 (Q): C 178.919 178.919 177.829 1.090 RESID 50 (Q): CA 59.693 59.693 59.195 0.498 RESID 50 (Q): CB 28.084 28.084 28.358 -0.275 RESID 50 (Q): H 8.342 8.342 8.265 0.077 RESID 51 (D): N 120.826 120.826 120.328 0.498 RESID 51 (D): C 178.224 178.224 179.000 -0.776 RESID 51 (D): CA 57.228 57.228 57.205 0.023 RESID 51 (D): CB 40.617 40.617 40.495 0.122 RESID 51 (D): H 7.919 7.919 7.599 0.320 RESID 52 (L): N 120.317 120.317 119.873 0.444 RESID 52 (L): C 178.982 178.982 179.142 -0.160 RESID 52 (L): CA 57.690 57.690 57.977 -0.287 RESID 52 (L): CB 39.442 39.442 41.745 -2.303 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.242 0.921 RESID 53 (N): C 178.149 178.149 177.565 0.584 RESID 53 (N): CA 56.040 56.040 56.158 -0.118 RESID 53 (N): CB 36.716 36.716 38.368 -1.652 RESID 53 (N): H 8.595 8.595 8.370 0.225 RESID 54 (T): N 120.183 120.183 118.087 2.096 RESID 54 (T): C 177.093 177.093 176.756 0.337 RESID 54 (T): CA 66.747 66.747 66.789 -0.042 RESID 54 (T): CB 67.605 67.605 68.576 -0.971 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.470 -0.096 RESID 55 (M): C 179.477 179.477 178.738 0.739 RESID 55 (M): CA 59.922 59.922 58.772 1.150 RESID 55 (M): CB 32.091 32.091 32.194 -0.103 RESID 55 (M): H 7.905 7.905 7.946 -0.041 RESID 56 (L): N 121.034 121.034 120.475 0.559 RESID 56 (L): C 178.977 178.977 179.456 -0.479 RESID 56 (L): CA 57.690 57.690 58.289 -0.599 RESID 56 (L): CB 40.223 40.223 41.513 -1.290 RESID 56 (L): H 8.525 8.525 7.991 0.534 RESID 57 (N): N 116.447 116.447 118.548 -2.101 RESID 57 (N): C 177.102 177.102 178.167 -1.065 RESID 57 (N): CA 54.773 54.773 56.009 -1.236 RESID 57 (N): CB 37.490 37.490 37.991 -0.501 RESID 57 (N): H 8.375 8.375 8.666 -0.291 RESID 58 (T): N 111.724 111.724 115.492 -3.768 RESID 58 (T): C 174.958 174.958 175.712 -0.754 RESID 58 (T): CA 63.653 63.653 65.552 -1.899 RESID 58 (T): CB 68.986 68.986 69.138 -0.152 RESID 58 (T): H 7.483 7.483 7.744 -0.261 RESID 59 (V): N 120.153 120.153 114.501 5.652 RESID 59 (V): C 175.994 175.994 176.763 -0.769 RESID 59 (V): CA 62.564 62.564 60.286 2.278 RESID 59 (V): CB 30.523 30.523 31.630 -1.107 RESID 59 (V): H 7.307 7.307 7.430 -0.123 RESID 60 (G): N 113.309 113.309 110.594 2.715 RESID 60 (G): C 174.472 174.472 175.280 -0.808 RESID 60 (G): CA 44.892 44.892 47.196 -2.304 RESID 60 (G): H 8.197 8.197 7.474 0.723 RESID 61 (G): N 108.981 108.981 108.345 0.636 RESID 61 (G): C 173.931 173.931 175.353 -1.422 RESID 61 (G): CA 44.938 44.938 45.771 -0.833 RESID 61 (G): H 8.205 8.205 8.264 -0.059 RESID 62 (H): N 119.423 119.423 123.316 -3.893 RESID 62 (H): CA 55.375 55.375 54.717 0.658 RESID 62 (H): CB 28.338 28.338 28.588 -0.250 RESID 62 (H): H 8.249 8.249 7.589 0.660 RESID 63 (Q): N 120.112 120.112 124.857 -4.745 RESID 63 (Q): C 178.619 178.619 176.841 1.778 RESID 63 (Q): CA 60.016 60.016 59.417 0.599 RESID 63 (Q): CB 27.470 27.470 28.428 -0.958 RESID 63 (Q): H 8.312 8.312 8.086 0.226 RESID 64 (A): N 122.070 122.070 122.593 -0.523 RESID 64 (A): C 180.645 180.645 178.604 2.041 RESID 64 (A): CA 54.363 54.363 54.724 -0.361 RESID 64 (A): CB 16.830 16.830 17.928 -1.098 RESID 64 (A): H 8.646 8.646 8.600 0.046 RESID 65 (A): N 122.101 122.101 120.903 1.198 RESID 65 (A): C 179.165 179.165 179.139 0.026 RESID 65 (A): CA 54.323 54.323 54.686 -0.363 RESID 65 (A): CB 17.403 17.403 18.339 -0.936 RESID 65 (A): H 7.938 7.938 7.812 0.126 RESID 66 (M): N 115.922 115.922 118.463 -2.541 RESID 66 (M): C 179.437 179.437 178.386 1.051 RESID 66 (M): CA 56.210 56.210 58.324 -2.114 RESID 66 (M): CB 29.680 29.680 32.053 -2.373 RESID 66 (M): H 8.328 8.328 8.488 -0.160 RESID 67 (Q): N 120.598 120.598 118.414 2.184 RESID 67 (Q): C 178.374 178.374 178.647 -0.273 RESID 67 (Q): CA 58.420 58.420 58.885 -0.465 RESID 67 (Q): CB 26.882 26.882 28.363 -1.481 RESID 67 (Q): H 8.174 8.174 8.215 -0.041 RESID 68 (M): N 119.693 119.693 118.938 0.755 RESID 68 (M): C 179.669 179.669 179.043 0.626 RESID 68 (M): CA 58.406 58.406 59.443 -1.036 RESID 68 (M): CB 31.717 31.717 32.620 -0.903 RESID 68 (M): H 7.557 7.557 7.727 -0.170 RESID 69 (L): N 123.248 123.248 119.863 3.385 RESID 69 (L): C 178.454 178.454 178.803 -0.349 RESID 69 (L): CA 58.521 58.521 57.979 0.542 RESID 69 (L): CB 40.712 40.712 41.249 -0.537 RESID 69 (L): H 8.287 8.287 8.401 -0.114 RESID 70 (K): N 119.528 119.528 120.313 -0.785 RESID 70 (K): C 178.891 178.891 178.603 0.288 RESID 70 (K): CA 59.369 59.369 60.096 -0.727 RESID 70 (K): CB 30.800 30.800 32.298 -1.498 RESID 70 (K): H 8.306 8.306 8.354 -0.048 RESID 71 (E): N 119.059 119.059 118.146 0.913 RESID 71 (E): C 179.464 179.464 179.258 0.206 RESID 71 (E): CA 59.103 59.103 59.390 -0.287 RESID 71 (E): CB 28.395 28.395 29.581 -1.186 RESID 71 (E): H 8.163 8.163 7.965 0.198 RESID 72 (T): N 117.976 117.976 117.368 0.608 RESID 72 (T): C 175.916 175.916 176.328 -0.412 RESID 72 (T): CA 66.907 66.907 67.318 -0.411 RESID 72 (T): CB 68.163 68.163 68.795 -0.632 RESID 72 (T): H 7.794 7.794 7.703 0.091 RESID 73 (I): N 122.293 122.293 122.200 0.093 RESID 73 (I): C 176.844 176.844 177.709 -0.865 RESID 73 (I): CA 65.347 65.347 65.721 -0.374 RESID 73 (I): CB 37.020 37.020 37.866 -0.846 RESID 73 (I): H 8.260 8.260 8.588 -0.328 RESID 74 (N): N 116.956 116.956 117.728 -0.772 RESID 74 (N): C 178.642 178.642 177.719 0.923 RESID 74 (N): CA 55.588 55.588 56.111 -0.523 RESID 74 (N): CB 37.023 37.023 37.795 -0.772 RESID 74 (N): H 8.165 8.165 8.607 -0.442 RESID 75 (E): N 122.128 122.128 120.815 1.313 RESID 75 (E): C 179.549 179.549 178.787 0.762 RESID 75 (E): CA 58.896 58.896 59.171 -0.275 RESID 75 (E): CB 28.408 28.408 29.404 -0.996 RESID 75 (E): H 7.915 7.915 7.913 0.002 RESID 76 (E): N 120.857 120.857 119.244 1.613 RESID 76 (E): C 179.419 179.419 178.592 0.827 RESID 76 (E): CA 57.647 57.647 58.358 -0.711 RESID 76 (E): CB 26.078 26.078 28.387 -2.309 RESID 76 (E): H 8.090 8.090 8.135 -0.045 RESID 77 (A): N 124.318 124.318 121.468 2.850 RESID 77 (A): C 178.886 178.886 179.174 -0.288 RESID 77 (A): CA 54.437 54.437 54.972 -0.535 RESID 77 (A): CB 16.640 16.640 18.090 -1.450 RESID 77 (A): H 8.246 8.246 7.974 0.272 RESID 78 (A): N 119.667 119.667 120.731 -1.064 RESID 78 (A): C 181.374 181.374 179.297 2.077 RESID 78 (A): CA 54.261 54.261 54.771 -0.510 RESID 78 (A): CB 16.777 16.777 18.266 -1.489 RESID 78 (A): H 7.439 7.439 7.674 -0.235 RESID 79 (E): N 121.472 121.472 119.737 1.735 RESID 79 (E): C 178.435 178.435 178.310 0.125 RESID 79 (E): CA 58.099 58.099 58.846 -0.747 RESID 79 (E): CB 28.086 28.086 29.782 -1.696 RESID 79 (E): H 7.696 7.696 7.598 0.098 RESID 80 (W): N 121.572 121.572 122.338 -0.766 RESID 80 (W): C 179.617 179.617 178.090 1.527 RESID 80 (W): CA 61.361 61.361 61.095 0.266 RESID 80 (W): CB 28.839 28.839 29.701 -0.862 RESID 80 (W): H 8.413 8.413 8.766 -0.353 RESID 81 (D): N 120.002 120.002 118.285 1.717 RESID 81 (D): C 178.558 178.558 178.591 -0.033 RESID 81 (D): CA 57.136 57.136 57.322 -0.186 RESID 81 (D): CB 38.951 38.951 39.945 -0.994 RESID 81 (D): H 8.161 8.161 8.159 0.002 RESID 82 (R): N 121.010 121.010 119.379 1.631 RESID 82 (R): C 178.218 178.218 178.333 -0.115 RESID 82 (R): CA 58.773 58.773 58.667 0.106 RESID 82 (R): CB 29.605 29.605 30.299 -0.694 RESID 82 (R): H 7.766 7.766 7.344 0.422 RESID 83 (L): N 117.107 117.107 118.243 -1.136 RESID 83 (L): C 176.303 176.303 177.116 -0.813 RESID 83 (L): CA 54.728 54.728 56.579 -1.851 RESID 83 (L): CB 41.570 41.570 42.374 -0.804 RESID 83 (L): H 7.525 7.525 7.744 -0.219 RESID 84 (H): N 117.358 117.358 115.336 2.022 RESID 84 (H): CA 52.667 52.667 52.494 0.173 RESID 84 (H): CB 26.492 26.492 29.847 -3.355 RESID 84 (H): H 7.603 7.603 7.890 -0.287 RESID 85 (P): C 177.121 177.121 177.039 0.082 RESID 85 (P): CA 62.693 62.693 62.717 -0.024 RESID 85 (P): CB 30.970 30.970 32.345 -1.375 RESID 86 (V): N 121.059 121.059 121.895 -0.836 RESID 86 (V): C 176.303 176.303 176.321 -0.018 RESID 86 (V): CA 61.702 61.702 63.489 -1.786 RESID 86 (V): CB 31.957 31.957 32.320 -0.363 RESID 86 (V): H 8.126 8.126 8.307 -0.181 RESID 87 (H): N 125.415 125.415 124.048 1.367 RESID 87 (H): CA 55.425 55.425 55.355 0.070 RESID 87 (H): CB 29.192 29.192 31.266 -2.074 RESID 87 (H): H 8.746 8.746 8.652 0.094 RESID 88 (A): N 127.648 127.648 129.839 -2.191 RESID 88 (A): C 177.480 177.480 177.799 -0.319 RESID 88 (A): CA 51.855 51.855 52.054 -0.199 RESID 88 (A): CB 18.400 18.400 18.921 -0.521 RESID 88 (A): H 8.377 8.377 8.585 -0.208 RESID 89 (G): N 109.302 109.302 108.152 1.150 RESID 89 (G): C 171.236 171.236 172.438 -1.202 RESID 89 (G): CA 43.948 43.948 43.892 0.056 RESID 89 (G): H 7.929 7.929 6.972 0.957 RESID 90 (P): C 176.953 176.953 176.053 0.900 RESID 90 (P): CA 62.511 62.511 62.623 -0.112 RESID 90 (P): CB 31.228 31.228 32.396 -1.168 RESID 91 (I): N 122.181 122.181 121.119 1.062 RESID 91 (I): C 175.776 175.776 176.480 -0.704 RESID 91 (I): CA 59.711 59.711 58.918 0.793 RESID 91 (I): CB 37.679 37.679 37.563 0.116 RESID 91 (I): H 8.239 8.239 8.161 0.078 RESID 92 (A): N 130.746 130.746 130.640 0.106 RESID 92 (A): C 175.049 175.049 176.833 -1.784 RESID 92 (A): CA 50.054 50.054 51.111 -1.057 RESID 92 (A): CB 17.059 17.059 18.554 -1.495 RESID 92 (A): H 8.260 8.260 8.896 -0.636 RESID 93 (P): C 178.165 178.165 177.241 0.924 RESID 93 (P): CA 63.580 63.580 64.601 -1.021 RESID 93 (P): CB 30.598 30.598 31.837 -1.239 RESID 94 (G): N 112.275 112.275 104.213 8.062 RESID 94 (G): C 174.269 174.269 173.775 0.494 RESID 94 (G): CA 44.895 44.895 44.895 0.000 RESID 94 (G): H 8.610 8.610 8.227 0.383 RESID 95 (Q): N 120.052 120.052 118.736 1.316 RESID 95 (Q): C 175.195 175.195 174.771 0.424 RESID 95 (Q): CA 54.175 54.175 54.547 -0.372 RESID 95 (Q): CB 28.925 28.925 31.582 -2.657 RESID 95 (Q): H 7.785 7.785 7.876 -0.091 RESID 96 (M): N 121.572 121.572 120.463 1.109 RESID 96 (M): C 176.072 176.072 175.235 0.837 RESID 96 (M): CA 54.297 54.297 54.628 -0.331 RESID 96 (M): CB 33.491 33.491 34.716 -1.225 RESID 96 (M): H 8.414 8.414 8.382 0.032 RESID 97 (R): N 123.907 123.907 126.962 -3.055 RESID 97 (R): C 174.875 174.875 175.715 -0.840 RESID 97 (R): CA 54.851 54.851 56.466 -1.615 RESID 97 (R): CB 29.102 29.102 31.073 -1.971 RESID 97 (R): H 8.664 8.664 8.602 0.062 RESID 98 (E): N 123.482 123.482 125.501 -2.019 RESID 98 (E): C 174.698 174.698 175.236 -0.538 RESID 98 (E): CA 53.830 53.830 55.197 -1.367 RESID 98 (E): CB 28.870 28.870 29.798 -0.928 RESID 98 (E): H 8.642 8.642 8.712 -0.070 RESID 99 (P): C 177.311 177.311 176.429 0.882 RESID 99 (P): CA 62.255 62.255 62.173 0.082 RESID 100 (R): N 122.208 122.208 120.708 1.500 RESID 100 (R): C 178.541 178.541 178.490 0.051 RESID 100 (R): CA 52.801 52.801 55.513 -2.712 RESID 100 (R): CB 29.642 29.642 32.142 -2.500 RESID 100 (R): H 9.697 9.697 8.503 1.194 RESID 101 (G): N 117.170 117.170 108.398 8.772 RESID 101 (G): C 176.082 176.082 176.026 0.056 RESID 101 (G): CA 48.020 48.020 47.532 0.488 RESID 101 (G): H 11.573 11.573 9.159 2.414 RESID 102 (S): N 115.094 115.094 115.902 -0.808 RESID 102 (S): C 176.937 176.937 176.214 0.723 RESID 102 (S): CA 60.434 60.434 61.902 -1.468 RESID 102 (S): CB 61.273 61.273 62.678 -1.405 RESID 102 (S): H 9.196 9.196 8.615 0.581 RESID 103 (D): N 123.328 123.328 123.177 0.151 RESID 103 (D): C 179.792 179.792 177.844 1.948 RESID 103 (D): CA 56.436 56.436 57.112 -0.676 RESID 103 (D): CB 40.620 40.620 40.425 0.195 RESID 103 (D): H 7.310 7.310 7.438 -0.128 RESID 104 (I): N 126.102 126.102 119.030 7.072 RESID 104 (I): C 172.720 172.720 176.521 -3.801 RESID 104 (I): CA 65.307 65.307 64.014 1.293 RESID 104 (I): CB 35.733 35.733 37.439 -1.706 RESID 104 (I): H 7.372 7.372 7.453 -0.081 RESID 105 (A): N 112.554 112.554 118.254 -5.700 RESID 105 (A): C 177.247 177.247 177.571 -0.324 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.132 -1.549 RESID 105 (A): H 6.904 6.904 7.553 -0.649 RESID 106 (G): N 102.538 102.538 106.860 -4.322 RESID 106 (G): C 173.806 173.806 175.570 -1.764 RESID 106 (G): CA 44.927 44.927 45.747 -0.820 RESID 106 (G): H 6.898 6.898 7.259 -0.361 RESID 107 (T): N 113.544 113.544 115.391 -1.847 RESID 107 (T): C 177.016 177.016 175.580 1.436 RESID 107 (T): CA 63.516 63.516 64.878 -1.362 RESID 107 (T): CB 68.163 68.163 69.038 -0.875 RESID 107 (T): H 8.163 8.163 7.998 0.165 RESID 108 (T): N 106.573 106.573 115.552 -8.979 RESID 108 (T): C 173.268 173.268 173.073 0.195 RESID 108 (T): CA 60.605 60.605 62.412 -1.807 RESID 108 (T): CB 68.841 68.841 69.588 -0.747 RESID 108 (T): H 7.075 7.075 7.545 -0.470 RESID 109 (S): N 112.536 112.536 115.738 -3.202 RESID 109 (S): C 174.094 174.094 173.106 0.988 RESID 109 (S): CA 53.701 53.701 56.632 -2.931 RESID 109 (S): CB 65.895 65.895 65.102 0.793 RESID 109 (S): H 7.060 7.060 7.780 -0.720 RESID 110 (T): N 113.004 113.004 113.879 -0.875 RESID 110 (T): C 175.876 175.876 175.607 0.269 RESID 110 (T): CA 59.162 59.162 60.042 -0.880 RESID 110 (T): CB 70.769 70.769 70.956 -0.187 RESID 110 (T): H 8.787 8.787 8.152 0.635 RESID 111 (L): N 122.967 122.967 123.708 -0.741 RESID 111 (L): C 178.174 178.174 178.655 -0.481 RESID 111 (L): CA 56.860 56.860 58.420 -1.560 RESID 111 (L): CB 39.984 39.984 41.393 -1.409 RESID 111 (L): H 8.741 8.741 8.807 -0.066 RESID 112 (Q): N 116.024 116.024 116.562 -0.538 RESID 112 (Q): C 179.694 179.694 178.692 1.002 RESID 112 (Q): CA 59.104 59.104 59.183 -0.079 RESID 112 (Q): CB 26.831 26.831 27.689 -0.858 RESID 112 (Q): H 8.081 8.081 8.625 -0.544 RESID 113 (E): N 121.141 121.141 119.638 1.503 RESID 113 (E): C 177.759 177.759 179.089 -1.330 RESID 113 (E): CA 58.358 58.358 58.886 -0.528 RESID 113 (E): CB 28.283 28.283 28.952 -0.669 RESID 113 (E): H 7.593 7.593 7.616 -0.023 RESID 114 (Q): N 118.198 118.198 119.575 -1.377 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.380 0.203 RESID 114 (Q): CB 26.944 26.944 28.920 -1.976 RESID 114 (Q): H 7.933 7.933 8.210 -0.277 RESID 115 (I): N 118.448 118.448 120.123 -1.675 RESID 115 (I): C 179.560 179.560 178.187 1.373 RESID 115 (I): CA 65.155 65.155 64.891 0.264 RESID 115 (I): CB 37.279 37.279 37.761 -0.482 RESID 115 (I): H 8.568 8.568 8.641 -0.073 RESID 116 (G): N 111.302 111.302 107.978 3.324 RESID 116 (G): C 176.050 176.050 175.641 0.409 RESID 116 (G): CA 46.771 46.771 46.852 -0.081 RESID 116 (G): H 8.091 8.091 8.106 -0.015 RESID 117 (W): N 121.876 121.876 121.237 0.639 RESID 117 (W): C 178.942 178.942 178.602 0.340 RESID 117 (W): CA 61.621 61.621 58.296 3.325 RESID 117 (W): CB 26.857 26.857 29.705 -2.848 RESID 117 (W): H 8.199 8.199 7.745 0.454 RESID 118 (M): N 116.528 116.528 117.589 -1.061 RESID 118 (M): C 177.384 177.384 177.191 0.193 RESID 118 (M): CA 59.275 59.275 58.786 0.489 RESID 118 (M): CB 33.959 33.959 33.101 0.858 RESID 118 (M): H 8.442 8.442 8.296 0.146 RESID 119 (T): N 105.036 105.036 107.483 -2.447 RESID 119 (T): C 173.698 173.698 174.907 -1.209 RESID 119 (T): CA 60.667 60.667 61.476 -0.809 RESID 119 (T): CB 69.513 69.513 69.528 -0.015 RESID 119 (T): H 7.840 7.840 7.831 0.009 RESID 120 (H): N 123.828 123.828 123.064 0.764 RESID 120 (H): CA 56.865 56.865 57.155 -0.290 RESID 120 (H): CB 28.064 28.064 31.236 -3.172 RESID 120 (H): H 7.160 7.160 7.719 -0.559 RESID 121 (N): N 119.862 119.862 120.828 -0.966 RESID 121 (N): C 172.676 172.676 173.681 -1.005 RESID 121 (N): CA 48.832 48.832 51.515 -2.683 RESID 121 (N): CB 39.097 39.097 39.078 0.019 RESID 121 (N): H 7.310 7.310 7.701 -0.391 RESID 123 (P): C 177.534 177.534 176.020 1.514 RESID 123 (P): CA 63.741 63.741 63.305 0.436 RESID 123 (P): CB 31.775 31.775 32.243 -0.468 RESID 124 (I): N 122.925 122.925 122.070 0.855 RESID 124 (I): C 176.283 176.283 174.778 1.505 RESID 124 (I): CA 58.730 58.730 57.219 1.511 RESID 124 (I): CB 37.233 37.233 38.029 -0.796 RESID 124 (I): H 8.174 8.174 8.621 -0.447 RESID 125 (P): C 176.868 176.868 177.156 -0.288 RESID 125 (P): CA 62.385 62.385 62.142 0.243 RESID 125 (P): CB 27.782 27.782 29.924 -2.142 RESID 126 (V): N 116.272 116.272 118.350 -2.078 RESID 126 (V): C 176.584 176.584 177.111 -0.527 RESID 126 (V): CA 65.369 65.369 65.880 -0.511 RESID 126 (V): CB 29.835 29.835 30.550 -0.715 RESID 126 (V): H 8.968 8.968 8.101 0.867 RESID 127 (G): N 106.453 106.453 108.804 -2.351 RESID 127 (G): C 174.703 174.703 175.505 -0.802 RESID 127 (G): CA 46.759 46.759 47.238 -0.479 RESID 127 (G): H 7.649 7.649 8.429 -0.780 RESID 128 (E): N 121.659 121.659 122.043 -0.384 RESID 128 (E): C 179.564 179.564 178.784 0.780 RESID 128 (E): CA 57.803 57.803 58.960 -1.157 RESID 128 (E): CB 28.427 28.427 29.481 -1.054 RESID 128 (E): H 7.491 7.491 7.574 -0.083 RESID 129 (I): N 121.519 121.519 120.084 1.435 RESID 129 (I): C 176.160 176.160 177.316 -1.156 RESID 129 (I): CA 64.796 64.796 64.946 -0.150 RESID 129 (I): CB 37.048 37.048 37.561 -0.513 RESID 129 (I): H 7.994 7.994 7.936 0.058 RESID 130 (Y): N 117.160 117.160 119.429 -2.269 RESID 130 (Y): C 178.253 178.253 177.099 1.154 RESID 130 (Y): CA 55.169 55.169 59.833 -4.664 RESID 130 (Y): CB 35.832 35.832 37.791 -1.959 RESID 130 (Y): H 7.161 7.161 7.630 -0.469 RESID 131 (K): N 116.788 116.788 119.436 -2.648 RESID 131 (K): C 177.725 177.725 178.609 -0.884 RESID 131 (K): CA 59.987 59.987 59.741 0.246 RESID 131 (K): CB 31.065 31.065 32.171 -1.106 RESID 131 (K): H 7.892 7.892 7.811 0.081 RESID 132 (R): N 118.026 118.026 119.651 -1.625 RESID 132 (R): C 179.174 179.174 178.791 0.383 RESID 132 (R): CA 59.443 59.443 59.626 -0.183 RESID 132 (R): CB 28.352 28.352 30.022 -1.670 RESID 132 (R): H 7.443 7.443 7.782 -0.339 RESID 133 (W): N 122.221 122.221 118.551 3.670 RESID 133 (W): C 178.412 178.412 178.940 -0.528 RESID 133 (W): CA 57.964 57.964 58.857 -0.893 RESID 133 (W): CB 28.473 28.473 28.594 -0.121 RESID 133 (W): H 7.838 7.838 7.548 0.290 RESID 134 (I): N 119.651 119.651 120.028 -0.377 RESID 134 (I): C 178.206 178.206 178.287 -0.081 RESID 134 (I): CA 64.967 64.967 65.804 -0.837 RESID 134 (I): CB 36.899 36.899 37.485 -0.586 RESID 134 (I): H 8.356 8.356 7.919 0.437 RESID 135 (I): N 121.563 121.563 120.047 1.516 RESID 135 (I): C 178.458 178.458 178.101 0.357 RESID 135 (I): CA 65.746 65.746 65.391 0.355 RESID 135 (I): CB 36.587 36.587 37.705 -1.118 RESID 135 (I): H 8.721 8.721 8.144 0.577 RESID 136 (L): N 122.910 122.910 120.934 1.976 RESID 136 (L): C 180.667 180.667 178.851 1.816 RESID 136 (L): CA 58.362 58.362 58.058 0.304 RESID 136 (L): CB 40.278 40.278 41.385 -1.107 RESID 136 (L): H 8.195 8.195 8.233 -0.038 RESID 137 (G): N 108.300 108.300 106.775 1.525 RESID 137 (G): C 175.559 175.559 176.158 -0.599 RESID 137 (G): CA 47.114 47.114 47.173 -0.059 RESID 137 (G): H 8.104 8.104 8.009 0.095 RESID 138 (L): N 123.101 123.101 122.341 0.760 RESID 138 (L): C 178.850 178.850 178.616 0.234 RESID 138 (L): CA 57.568 57.568 57.843 -0.275 RESID 138 (L): CB 40.986 40.986 41.527 -0.541 RESID 138 (L): H 9.333 9.333 8.288 1.045 RESID 139 (N): N 117.852 117.852 117.591 0.261 RESID 139 (N): C 177.742 177.742 177.396 0.346 RESID 139 (N): CA 56.533 56.533 56.808 -0.275 RESID 139 (N): CB 38.540 38.540 38.544 -0.004 RESID 139 (N): H 8.600 8.600 8.367 0.233 RESID 140 (K): N 119.693 119.693 120.603 -0.910 RESID 140 (K): C 178.941 178.941 179.099 -0.158 RESID 140 (K): CA 59.532 59.532 59.340 0.192 RESID 140 (K): CB 31.590 31.590 32.379 -0.789 RESID 140 (K): H 7.498 7.498 7.561 -0.063 RESID 141 (I): N 120.496 120.496 119.559 0.937 RESID 141 (I): C 178.242 178.242 178.297 -0.055 RESID 141 (I): CA 64.715 64.715 65.210 -0.495 RESID 141 (I): CB 37.361 37.361 38.215 -0.854 RESID 141 (I): H 7.830 7.830 7.941 -0.111 RESID 142 (V): N 118.907 118.907 118.869 0.038 RESID 142 (V): C 178.837 178.837 177.786 1.051 RESID 142 (V): CA 65.073 65.073 65.793 -0.720 RESID 142 (V): CB 30.815 30.815 31.682 -0.867 RESID 142 (V): H 8.405 8.405 8.188 0.217 RESID 143 (R): N 118.053 118.053 119.263 -1.210 RESID 143 (R): C 177.905 177.905 177.949 -0.044 RESID 143 (R): CA 57.985 57.985 57.861 0.124 RESID 143 (R): CB 29.022 29.022 29.962 -0.940 RESID 143 (R): H 7.497 7.497 8.125 -0.628 RESID 144 (M): N 117.938 117.938 118.678 -0.740 RESID 144 (M): C 177.038 177.038 175.550 1.488 RESID 144 (M): CA 57.002 57.002 57.031 -0.029 RESID 144 (M): CB 31.937 31.937 33.643 -1.706 RESID 144 (M): H 7.794 7.794 7.715 0.079 RESID 145 (Y): N 117.996 117.996 117.782 0.214 RESID 145 (Y): C 175.823 175.823 173.817 2.006 RESID 145 (Y): CA 58.392 58.392 58.209 0.183 RESID 145 (Y): CB 38.055 38.055 36.174 1.881 RESID 145 (Y): H 7.957 7.957 8.013 -0.056 RESID 146 (S): N 117.703 117.703 120.836 -3.133 RESID 146 (S): CA 55.843 55.843 56.296 -0.453 RESID 146 (S): CB 62.819 62.819 64.600 -1.781 RESID 146 (S): H 7.816 7.816 7.787 0.029 RESID 147 (P): C 177.307 177.307 175.804 1.503 RESID 147 (P): CA 62.982 62.982 62.825 0.157 RESID 147 (P): CB 31.105 31.105 32.407 -1.302 RESID 148 (T): N 114.189 114.189 115.023 -0.834 RESID 148 (T): C 174.384 174.384 173.250 1.134 RESID 148 (T): CA 61.754 61.754 61.518 0.236 RESID 148 (T): CB 69.126 69.126 70.115 -0.989 RESID 148 (T): H 8.243 8.243 8.150 0.093 RESID 149 (S): N 118.039 118.039 117.881 0.158 RESID 149 (S): C 176.049 176.049 174.327 1.722 RESID 149 (S): CA 57.084 57.084 58.968 -1.884 RESID 149 (S): CB 63.773 63.773 62.676 1.097 RESID 149 (S): H 8.209 8.209 8.402 -0.193 RESID 150 (I): N 123.218 123.218 116.272 6.946 RESID 150 (I): C 175.838 175.838 177.185 -1.347 RESID 150 (I): CA 61.409 61.409 62.384 -0.975 RESID 150 (I): CB 37.304 37.304 36.206 1.098 RESID 150 (I): H 8.462 8.462 8.782 -0.320 RESID 151 (L): N 120.025 120.025 119.902 0.123 RESID 151 (L): C 177.716 177.716 177.713 0.003 RESID 151 (L): CA 56.064 56.064 56.815 -0.751 RESID 151 (L): CB 40.557 40.557 41.632 -1.075 RESID 151 (L): H 7.571 7.571 8.119 -0.548 RESID 152 (D): N 116.908 116.908 116.399 0.509 RESID 152 (D): C 175.895 175.895 175.489 0.406 RESID 152 (D): CA 53.746 53.746 53.431 0.315 RESID 152 (D): CB 41.286 41.286 39.923 1.363 RESID 152 (D): H 7.630 7.630 8.470 -0.840 RESID 153 (I): N 122.319 122.319 123.171 -0.852 RESID 153 (I): C 173.853 173.853 175.362 -1.509 RESID 153 (I): CA 59.638 59.638 60.868 -1.230 RESID 153 (I): CB 34.747 34.747 36.010 -1.263 RESID 153 (I): H 7.403 7.403 7.287 0.116 RESID 154 (R): N 124.387 124.387 126.567 -2.180 RESID 154 (R): C 175.827 175.827 175.186 0.641 RESID 154 (R): CA 53.765 53.765 54.066 -0.301 RESID 154 (R): CB 31.680 31.680 32.733 -1.053 RESID 154 (R): H 8.139 8.139 7.898 0.241 RESID 155 (Q): N 127.249 127.249 124.571 2.678 RESID 155 (Q): C 177.138 177.138 175.464 1.674 RESID 155 (Q): CA 55.402 55.402 55.774 -0.372 RESID 155 (Q): CB 26.369 26.369 29.203 -2.834 RESID 155 (Q): H 7.672 7.672 7.620 0.052 RESID 156 (G): N 116.938 116.938 112.765 4.173 RESID 156 (G): C 173.487 173.487 175.037 -1.550 RESID 156 (G): CA 44.636 44.636 43.047 1.589 RESID 156 (G): H 9.758 9.758 8.480 1.278 RESID 157 (P): C 177.032 177.032 177.231 -0.199 RESID 157 (P): CA 65.230 65.230 64.653 0.577 RESID 157 (P): CB 29.734 29.734 32.046 -2.312 RESID 158 (K): N 115.461 115.461 115.572 -0.111 RESID 158 (K): C 175.647 175.647 175.730 -0.083 RESID 158 (K): CA 53.583 53.583 55.090 -1.506 RESID 158 (K): CB 31.253 31.253 32.839 -1.586 RESID 158 (K): H 8.450 8.450 7.951 0.499 RESID 159 (E): N 126.095 126.095 121.951 4.144 RESID 159 (E): C 174.613 174.613 174.884 -0.271 RESID 159 (E): CA 53.043 53.043 53.520 -0.477 RESID 159 (E): CB 30.960 30.960 30.211 0.749 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 177.080 0.485 RESID 160 (P): CA 62.981 62.981 63.165 -0.184 RESID 160 (P): CB 31.564 31.564 32.138 -0.574 RESID 161 (F): N 128.287 128.287 124.847 3.440 RESID 161 (F): C 176.802 176.802 176.916 -0.114 RESID 161 (F): CA 62.535 62.535 62.404 0.131 RESID 161 (F): CB 38.448 38.448 39.751 -1.303 RESID 161 (F): H 9.394 9.394 9.164 0.230 RESID 162 (R): N 116.012 116.012 117.294 -1.282 RESID 162 (R): C 177.306 177.306 177.199 0.107 RESID 162 (R): CA 59.309 59.309 59.144 0.165 RESID 162 (R): CB 28.973 28.973 29.009 -0.036 RESID 162 (R): H 8.971 8.971 8.476 0.495 RESID 163 (D): N 119.311 119.311 120.872 -1.561 RESID 163 (D): C 178.200 178.200 178.058 0.142 RESID 163 (D): CA 56.674 56.674 56.877 -0.203 RESID 163 (D): CB 39.404 39.404 40.650 -1.246 RESID 163 (D): H 6.904 6.904 7.763 -0.859 RESID 164 (Y): N 124.751 124.751 122.165 2.586 RESID 164 (Y): C 175.827 175.827 176.906 -1.079 RESID 164 (Y): CA 59.022 59.022 61.403 -2.381 RESID 164 (Y): CB 37.334 37.334 38.084 -0.750 RESID 164 (Y): H 7.530 7.530 7.599 -0.069 RESID 165 (V): N 120.451 120.451 119.038 1.413 RESID 165 (V): C 177.809 177.809 178.030 -0.221 RESID 165 (V): CA 65.890 65.890 66.925 -1.035 RESID 165 (V): CB 30.516 30.516 30.823 -0.306 RESID 165 (V): H 8.199 8.199 7.999 0.200 RESID 166 (D): N 117.911 117.911 119.352 -1.441 RESID 166 (D): C 178.810 178.810 178.787 0.023 RESID 166 (D): CA 57.211 57.211 57.472 -0.261 RESID 166 (D): CB 40.419 40.419 40.251 0.168 RESID 166 (D): H 7.436 7.436 7.803 -0.367 RESID 167 (R): N 119.417 119.417 120.104 -0.687 RESID 167 (R): C 178.956 178.956 178.387 0.569 RESID 167 (R): CA 59.500 59.500 59.547 -0.047 RESID 167 (R): CB 29.748 29.748 30.221 -0.473 RESID 167 (R): H 7.846 7.846 7.937 -0.091 RESID 168 (F): N 124.802 124.802 120.405 4.397 RESID 168 (F): C 177.173 177.173 177.056 0.117 RESID 168 (F): CA 61.738 61.738 61.826 -0.088 RESID 168 (F): CB 38.397 38.397 38.738 -0.341 RESID 168 (F): H 8.937 8.937 8.543 0.394 RESID 169 (Y): N 116.773 116.773 120.036 -3.263 RESID 169 (Y): C 178.933 178.933 177.372 1.561 RESID 169 (Y): CA 62.795 62.795 62.058 0.737 RESID 169 (Y): CB 36.463 36.463 38.375 -1.912 RESID 169 (Y): H 8.588 8.588 8.832 -0.244 RESID 170 (K): N 121.137 121.137 119.619 1.518 RESID 170 (K): C 179.460 179.460 179.023 0.437 RESID 170 (K): CA 59.469 59.469 59.552 -0.083 RESID 170 (K): CB 31.416 31.416 32.029 -0.613 RESID 170 (K): H 8.188 8.188 8.358 -0.170 RESID 171 (T): N 117.164 117.164 117.406 -0.242 RESID 171 (T): C 175.757 175.757 176.348 -0.591 RESID 171 (T): CA 65.985 65.985 66.291 -0.306 RESID 171 (T): CB 67.866 67.866 68.853 -0.987 RESID 171 (T): H 7.593 7.593 7.819 -0.226 RESID 172 (L): N 122.652 122.652 121.654 0.998 RESID 172 (L): C 178.272 178.272 178.462 -0.190 RESID 172 (L): CA 57.093 57.093 57.734 -0.641 RESID 172 (L): CB 41.061 41.061 41.457 -0.396 RESID 172 (L): H 7.822 7.822 7.908 -0.086 RESID 173 (R): N 116.836 116.836 119.745 -2.909 RESID 173 (R): C 177.861 177.861 177.738 0.123 RESID 173 (R): CA 57.454 57.454 57.978 -0.524 RESID 173 (R): CB 28.836 28.836 29.507 -0.671 RESID 173 (R): H 7.868 7.868 7.965 -0.097 RESID 174 (A): N 122.072 122.072 119.585 2.487 RESID 174 (A): C 178.754 178.754 177.649 1.105 RESID 174 (A): CA 53.140 53.140 52.209 0.931 RESID 174 (A): CB 17.696 17.696 18.883 -1.187 RESID 174 (A): H 7.502 7.502 7.325 0.177 RESID 175 (E): N 118.608 118.608 118.949 -0.341 RESID 175 (E): CA 56.862 56.862 55.884 0.978 RESID 175 (E): CB 29.061 29.061 30.479 -1.418 RESID 175 (E): H 7.891 7.891 7.419 0.472 RESID 176 (Q): C 176.010 176.010 174.595 1.415 RESID 176 (Q): CA 55.871 55.871 55.293 0.578 RESID 176 (Q): CB 27.612 27.612 27.709 -0.097 RESID 177 (A): N 123.211 123.211 127.114 -3.903 RESID 177 (A): C 177.935 177.935 175.680 2.255 RESID 177 (A): CA 52.492 52.492 51.300 1.192 RESID 177 (A): CB 18.267 18.267 20.605 -2.338 RESID 177 (A): H 7.910 7.910 8.112 -0.202 RESID 178 (S): N 114.405 114.405 114.714 -0.309 RESID 178 (S): C 174.829 174.829 176.472 -1.643 RESID 178 (S): CA 57.818 57.818 58.381 -0.563 RESID 178 (S): CB 63.324 63.324 64.528 -1.204 RESID 178 (S): H 8.050 8.050 8.260 -0.210 RESID 179 (Q): N 121.601 121.601 123.658 -2.057 RESID 179 (Q): CA 56.477 56.477 58.637 -2.160 RESID 179 (Q): CB 28.612 28.612 28.671 -0.059 RESID 179 (Q): H 8.387 8.387 8.908 -0.521 RESID 182 (K): C 177.038 177.038 178.728 -1.690 RESID 183 (N): N 119.440 119.440 118.521 0.919 RESID 183 (N): C 175.535 175.535 177.130 -1.595 RESID 183 (N): CA 53.510 53.510 56.067 -2.557 RESID 183 (N): CB 38.063 38.063 38.215 -0.152 RESID 183 (N): H 8.361 8.361 8.296 0.065 RESID 184 (A): N 123.874 123.874 121.889 1.985 RESID 184 (A): C 178.395 178.395 179.597 -1.202 RESID 184 (A): CA 53.252 53.252 54.990 -1.738 RESID 184 (A): CB 18.013 18.013 18.118 -0.105 RESID 184 (A): H 8.113 8.113 7.714 0.399 RESID 185 (A): N 122.374 122.374 121.403 0.971 RESID 185 (A): C 179.011 179.011 179.542 -0.531 RESID 185 (A): CA 52.991 52.991 55.451 -2.460 RESID 185 (A): CB 17.509 17.509 18.465 -0.956 RESID 185 (A): H 8.228 8.228 7.886 0.342 RESID 186 (T): N 114.868 114.868 113.537 1.331 RESID 186 (T): C 175.524 175.524 176.403 -0.879 RESID 186 (T): CA 64.805 64.805 66.889 -2.084 RESID 186 (T): CB 68.599 68.599 69.129 -0.530 RESID 186 (T): H 8.065 8.065 7.950 0.115 RESID 187 (E): N 120.429 120.429 118.631 1.798 RESID 187 (E): C 177.966 177.966 177.458 0.508 RESID 187 (E): CA 59.121 59.121 58.732 0.389 RESID 187 (E): CB 28.388 28.388 30.236 -1.848 RESID 187 (E): H 8.501 8.501 8.037 0.464 RESID 188 (T): N 113.138 113.138 113.628 -0.490 RESID 188 (T): C 176.432 176.432 175.649 0.783 RESID 188 (T): CA 64.518 64.518 63.534 0.984 RESID 188 (T): CB 68.412 68.412 70.032 -1.620 RESID 188 (T): H 7.655 7.655 8.172 -0.517 RESID 189 (L): N 123.675 123.675 125.088 -1.413 RESID 189 (L): C 177.464 177.464 178.089 -0.625 RESID 189 (L): CA 57.020 57.020 57.616 -0.596 RESID 189 (L): CB 41.061 41.061 41.269 -0.207 RESID 189 (L): H 7.774 7.774 7.915 -0.141 RESID 190 (L): N 119.986 119.986 119.941 0.045 RESID 190 (L): C 180.380 180.380 177.761 2.619 RESID 190 (L): CA 57.020 57.020 57.468 -0.448 RESID 190 (L): CB 40.622 40.622 41.116 -0.494 RESID 190 (L): H 7.555 7.555 7.665 -0.110 RESID 191 (V): N 117.204 117.204 114.999 2.205 RESID 191 (V): C 177.419 177.419 178.988 -1.569 RESID 191 (V): CA 65.633 65.633 65.539 0.094 RESID 191 (V): CB 30.956 30.956 31.463 -0.507 RESID 191 (V): H 7.362 7.362 7.460 -0.098 RESID 192 (Q): N 117.410 117.410 120.081 -2.671 RESID 192 (Q): C 177.688 177.688 177.231 0.457 RESID 192 (Q): CA 58.390 58.390 58.592 -0.202 RESID 192 (Q): CB 27.993 27.993 28.686 -0.693 RESID 192 (Q): H 7.833 7.833 8.464 -0.631 RESID 193 (N): N 115.828 115.828 115.412 0.416 RESID 193 (N): C 174.885 174.885 173.982 0.903 RESID 193 (N): CA 52.412 52.412 53.142 -0.730 RESID 193 (N): CB 37.762 37.762 39.826 -2.064 RESID 193 (N): H 7.754 7.754 8.275 -0.521 RESID 194 (A): N 124.973 124.973 122.538 2.435 RESID 194 (A): C 175.707 175.707 177.033 -1.326 RESID 194 (A): CA 51.299 51.299 51.982 -0.683 RESID 194 (A): CB 17.899 17.899 19.656 -1.757 RESID 194 (A): H 7.223 7.223 7.481 -0.258 RESID 195 (N): N 119.681 119.681 119.598 0.083 RESID 195 (N): C 172.979 172.979 175.301 -2.322 RESID 195 (N): CA 50.977 50.977 51.874 -0.897 RESID 195 (N): CB 34.826 34.826 37.165 -2.339 RESID 195 (N): H 8.998 8.998 8.200 0.798 RESID 196 (P): C 178.957 178.957 178.267 0.690 RESID 196 (P): CA 66.313 66.313 66.374 -0.061 RESID 196 (P): CB 31.188 31.188 31.761 -0.573 RESID 197 (D): N 115.972 115.972 116.581 -0.609 RESID 197 (D): C 179.114 179.114 178.186 0.928 RESID 197 (D): CA 56.882 56.882 56.416 0.466 RESID 197 (D): CB 40.323 40.323 40.737 -0.414 RESID 197 (D): H 7.626 7.626 8.496 -0.870 RESID 198 (C): N 116.920 116.920 119.653 -2.733 RESID 198 (C): C 176.548 176.548 176.295 0.253 RESID 198 (C): CA 63.112 63.112 60.942 2.170 RESID 198 (C): CB 27.065 27.065 27.543 -0.478 RESID 198 (C): H 8.484 8.484 9.015 -0.531 RESID 199 (K): N 122.047 122.047 120.909 1.138 RESID 199 (K): C 178.115 178.115 178.631 -0.516 RESID 199 (K): CA 60.964 60.964 60.184 0.780 RESID 199 (K): CB 31.374 31.374 32.217 -0.843 RESID 199 (K): H 9.403 9.403 8.504 0.899 RESID 200 (T): N 113.368 113.368 114.960 -1.592 RESID 200 (T): C 176.421 176.421 176.571 -0.150 RESID 200 (T): CA 66.219 66.219 66.393 -0.174 RESID 200 (T): CB 68.305 68.305 68.574 -0.269 RESID 200 (T): H 7.513 7.513 7.567 -0.054 RESID 201 (I): N 122.754 122.754 120.805 1.949 RESID 201 (I): C 178.422 178.422 178.258 0.164 RESID 201 (I): CA 63.967 63.967 64.160 -0.193 RESID 201 (I): CB 37.242 37.242 37.847 -0.605 RESID 201 (I): H 6.717 6.717 7.099 -0.382 RESID 202 (L): N 119.172 119.172 120.384 -1.212 RESID 202 (L): C 180.658 180.658 179.056 1.602 RESID 202 (L): CA 57.088 57.088 57.703 -0.615 RESID 202 (L): CB 40.987 40.987 41.442 -0.455 RESID 202 (L): H 8.393 8.393 8.479 -0.086 RESID 203 (K): N 119.364 119.364 119.325 0.039 RESID 203 (K): C 178.347 178.347 176.961 1.386 RESID 203 (K): CA 58.297 58.297 57.314 0.983 RESID 203 (K): CB 30.704 30.704 32.160 -1.456 RESID 203 (K): H 8.407 8.407 8.452 -0.045 RESID 204 (A): N 120.509 120.509 120.978 -0.469 RESID 204 (A): C 178.811 178.811 177.589 1.222 RESID 204 (A): CA 52.929 52.929 51.729 1.200 RESID 204 (A): CB 17.493 17.493 19.227 -1.734 RESID 204 (A): H 7.076 7.076 7.409 -0.333 RESID 205 (L): N 118.566 118.566 119.988 -1.422 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.061 1.829 RESID 205 (L): CB 41.396 41.396 42.728 -1.332 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.494 -2.517 RESID 206 (G): C 171.732 171.732 174.991 -3.259 RESID 206 (G): CA 43.912 43.912 44.137 -0.225 RESID 206 (G): H 7.392 7.392 8.455 -1.063 RESID 207 (P): C 178.103 178.103 177.608 0.495 RESID 207 (P): CA 63.017 63.017 63.941 -0.924 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.782 3.208 RESID 208 (G): C 174.548 174.548 173.958 0.590 RESID 208 (G): CA 44.911 44.911 44.156 0.756 RESID 208 (G): H 8.660 8.660 8.085 0.575 RESID 209 (A): N 123.671 123.671 124.752 -1.081 RESID 209 (A): C 177.737 177.737 178.097 -0.360 RESID 209 (A): CA 52.003 52.003 52.453 -0.450 RESID 209 (A): CB 18.649 18.649 19.317 -0.668 RESID 209 (A): H 7.060 7.060 7.686 -0.626 RESID 210 (T): N 113.573 113.573 115.444 -1.871 RESID 210 (T): C 175.876 175.876 176.302 -0.426 RESID 210 (T): CA 59.969 59.969 60.551 -0.582 RESID 210 (T): CB 70.921 70.921 70.619 0.302 RESID 210 (T): H 8.509 8.509 8.104 0.405 RESID 211 (L): N 122.818 122.818 123.394 -0.576 RESID 211 (L): C 179.156 179.156 179.160 -0.004 RESID 211 (L): CA 57.717 57.717 58.589 -0.872 RESID 211 (L): CB 40.094 40.094 41.681 -1.587 RESID 211 (L): H 8.808 8.808 8.749 0.059 RESID 212 (E): N 117.954 117.954 119.201 -1.247 RESID 212 (E): C 179.562 179.562 178.709 0.853 RESID 212 (E): CA 59.912 59.912 59.735 0.177 RESID 212 (E): CB 28.175 28.175 29.207 -1.032 RESID 212 (E): H 8.486 8.486 8.711 -0.225 RESID 213 (E): N 120.923 120.923 120.070 0.853 RESID 213 (E): C 180.145 180.145 178.834 1.311 RESID 213 (E): CA 59.008 59.008 59.239 -0.231 RESID 213 (E): CB 28.702 28.702 29.493 -0.791 RESID 213 (E): H 7.686 7.686 7.556 0.130 RESID 214 (M): N 120.367 120.367 119.026 1.341 RESID 214 (M): C 177.479 177.479 178.493 -1.014 RESID 214 (M): CA 59.799 59.799 59.712 0.087 RESID 214 (M): CB 32.189 32.189 32.662 -0.473 RESID 214 (M): H 8.438 8.438 8.428 0.010 RESID 215 (M): N 117.265 117.265 119.344 -2.079 RESID 215 (M): C 179.727 179.727 178.195 1.532 RESID 215 (M): CA 58.940 58.940 58.548 0.392 RESID 215 (M): CB 31.807 31.807 32.102 -0.295 RESID 215 (M): H 8.680 8.680 8.411 0.270 RESID 216 (T): N 117.065 117.065 115.160 1.905 RESID 216 (T): C 176.723 176.723 177.228 -0.505 RESID 216 (T): CA 66.075 66.075 66.744 -0.669 RESID 216 (T): CB 68.120 68.120 68.677 -0.557 RESID 216 (T): H 8.238 8.238 8.009 0.229 RESID 217 (A): N 123.284 123.284 124.717 -1.433 RESID 217 (A): C 179.598 179.598 178.624 0.974 RESID 217 (A): CA 54.428 54.428 54.432 -0.004 RESID 217 (A): CB 18.026 18.026 18.585 -0.559 RESID 217 (A): H 7.900 7.900 8.230 -0.330 RESID 218 (C): N 111.318 111.318 116.263 -4.945 RESID 218 (C): C 175.569 175.569 173.908 1.661 RESID 218 (C): CA 59.945 59.945 58.447 1.498 RESID 218 (C): CB 27.627 27.627 28.096 -0.469 RESID 218 (C): H 7.318 7.318 7.689 -0.371 RESID 219 (Q): N 122.549 122.549 121.524 1.025 RESID 219 (Q): C 176.515 176.515 176.343 0.172 RESID 219 (Q): CA 57.863 57.863 57.270 0.593 RESID 219 (Q): CB 27.685 27.685 28.923 -1.238 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.361 -3.246 RESID 220 (G): C 174.546 174.546 173.831 0.715 RESID 220 (G): CA 44.931 44.931 45.398 -0.467 RESID 220 (G): H 8.555 8.555 8.652 -0.097 N HA C CA CB H RESID 3 (V): -0.980 ----- 0.121 -1.218 -2.691 -0.160 RESID 4 (Q): -1.259 ----- 1.266 -0.105 -0.726 -0.243 RESID 5 (N): 0.203 ----- 0.033 -2.734 -1.530 -0.064 RESID 6 (L): -5.091 ----- 0.474 -0.449 -1.678 -0.664 RESID 7 (Q): -1.541 ----- 0.154 0.364 -1.220 -0.848 RESID 8 (G): 2.109 ----- 0.322 -0.061 ----- 0.464 RESID 9 (Q): 1.383 ----- -0.390 -1.190 -0.474 -0.141 RESID 10 (M): -1.454 ----- -0.655 -0.235 -0.727 -0.194 RESID 11 (V): -0.065 ----- -0.018 0.187 -0.435 0.129 RESID 12 (H): 2.422 ----- ----- 2.757 1.334 1.095 RESID 13 (Q): 2.115 ----- -0.916 -0.675 1.008 -0.304 RESID 14 (A): -1.751 ----- 0.164 -0.565 -1.544 -0.105 RESID 15 (I): 0.303 ----- -2.089 0.014 -0.337 -0.214 RESID 16 (S): 1.878 ----- -0.236 -0.819 -1.188 -0.042 RESID 17 (P): ----- ----- 0.702 -0.330 -0.632 ----- RESID 18 (R): -0.774 ----- 1.375 -1.017 -1.187 0.222 RESID 19 (T): 2.154 ----- -0.927 -0.939 -0.646 0.267 RESID 20 (L): -0.308 ----- -0.246 -0.409 -1.067 -0.604 RESID 21 (N): -1.014 ----- 0.146 -0.480 -0.696 0.211 RESID 22 (A): -0.819 ----- ----- -0.735 -0.714 -0.266 RESID 23 (W): ----- ----- -2.210 -2.043 -0.535 ----- RESID 24 (V): -1.066 ----- 0.786 0.363 -0.842 0.030 RESID 25 (K): -2.927 ----- 0.127 -1.362 -1.523 0.181 RESID 26 (V): ----- ----- -0.539 -1.061 ----- ----- RESID 27 (V): 1.770 ----- 1.228 -0.724 -0.808 -0.131 RESID 28 (E): 1.016 ----- -0.720 -0.681 -0.511 0.645 RESID 29 (E): -2.617 ----- -0.503 0.120 -0.331 -0.035 RESID 30 (K): -4.329 ----- 1.013 0.957 1.415 -0.043 RESID 31 (A): 0.258 ----- -2.793 -1.890 -1.956 0.458 RESID 32 (F): -3.520 ----- 0.108 1.540 -1.618 -1.041 RESID 33 (S): -4.107 ----- -0.884 -1.491 -0.524 -0.533 RESID 34 (P): ----- ----- 0.076 0.430 -0.976 ----- RESID 35 (E): -1.287 ----- -1.381 -0.655 -0.210 -0.345 RESID 36 (V): -2.604 ----- -0.820 -1.562 -1.063 0.207 RESID 37 (I): -0.887 ----- 0.399 0.167 -1.530 -0.108 RESID 38 (P): ----- ----- 1.132 -0.990 -1.952 ----- RESID 39 (M): -0.181 ----- -1.007 -0.014 -0.698 -0.512 RESID 40 (F): -0.164 ----- 1.507 -0.428 -1.307 -0.258 RESID 41 (S): -1.347 ----- -0.799 0.560 ----- 0.201 RESID 42 (A): -2.841 ----- 0.061 -0.298 -1.145 0.131 RESID 44 (S): -0.995 ----- 0.565 -0.197 0.125 -0.494 RESID 45 (E): 2.674 ----- 0.841 0.414 -0.785 -0.235 RESID 46 (G): 4.998 ----- 0.392 0.229 ----- 0.604 RESID 47 (A): -4.287 ----- 1.202 0.727 -0.045 -0.031 RESID 48 (T): -6.092 ----- 0.018 0.054 0.190 0.747 RESID 49 (P): ----- ----- -1.655 0.582 -1.915 ----- RESID 50 (Q): -0.827 ----- 1.090 0.498 -0.275 0.077 RESID 51 (D): 0.498 ----- -0.776 0.023 0.122 0.320 RESID 52 (L): 0.444 ----- -0.160 -0.287 -2.303 -0.273 RESID 53 (N): 0.921 ----- 0.584 -0.118 -1.652 0.225 RESID 54 (T): 2.096 ----- 0.337 -0.042 -0.971 0.361 RESID 55 (M): -0.096 ----- 0.739 1.150 -0.103 -0.041 RESID 56 (L): 0.559 ----- -0.479 -0.599 -1.290 0.534 RESID 57 (N): -2.101 ----- -1.065 -1.236 -0.501 -0.291 RESID 58 (T): -3.768 ----- -0.754 -1.899 -0.152 -0.261 RESID 59 (V): 5.652 ----- -0.769 2.278 -1.107 -0.123 RESID 60 (G): 2.715 ----- -0.808 -2.304 ----- 0.723 RESID 61 (G): 0.636 ----- -1.422 -0.833 ----- -0.059 RESID 62 (H): -3.893 ----- ----- 0.658 -0.250 0.660 RESID 63 (Q): -4.745 ----- 1.778 0.599 -0.958 0.226 RESID 64 (A): -0.523 ----- 2.041 -0.361 -1.098 0.046 RESID 65 (A): 1.198 ----- 0.026 -0.363 -0.936 0.126 RESID 66 (M): -2.541 ----- 1.051 -2.114 -2.373 -0.160 RESID 67 (Q): 2.184 ----- -0.273 -0.465 -1.481 -0.041 RESID 68 (M): 0.755 ----- 0.626 -1.036 -0.903 -0.170 RESID 69 (L): 3.385 ----- -0.349 0.542 -0.537 -0.114 RESID 70 (K): -0.785 ----- 0.288 -0.727 -1.498 -0.048 RESID 71 (E): 0.913 ----- 0.206 -0.287 -1.186 0.198 RESID 72 (T): 0.608 ----- -0.412 -0.411 -0.632 0.091 RESID 73 (I): 0.093 ----- -0.865 -0.374 -0.846 -0.328 RESID 74 (N): -0.772 ----- 0.923 -0.523 -0.772 -0.442 RESID 75 (E): 1.313 ----- 0.762 -0.275 -0.996 0.002 RESID 76 (E): 1.613 ----- 0.827 -0.711 -2.309 -0.045 RESID 77 (A): 2.850 ----- -0.288 -0.535 -1.450 0.272 RESID 78 (A): -1.064 ----- 2.077 -0.510 -1.489 -0.235 RESID 79 (E): 1.735 ----- 0.125 -0.747 -1.696 0.098 RESID 80 (W): -0.766 ----- 1.527 0.266 -0.862 -0.353 RESID 81 (D): 1.717 ----- -0.033 -0.186 -0.994 0.002 RESID 82 (R): 1.631 ----- -0.115 0.106 -0.694 0.422 RESID 83 (L): -1.136 ----- -0.813 -1.851 -0.804 -0.219 RESID 84 (H): 2.022 ----- ----- 0.173 -3.355 -0.287 RESID 85 (P): ----- ----- 0.082 -0.024 -1.375 ----- RESID 86 (V): -0.836 ----- -0.018 -1.786 -0.363 -0.181 RESID 87 (H): 1.367 ----- ----- 0.070 -2.074 0.094 RESID 88 (A): -2.191 ----- -0.319 -0.199 -0.521 -0.208 RESID 89 (G): 1.150 ----- -1.202 0.056 ----- 0.957 RESID 90 (P): ----- ----- 0.900 -0.112 -1.168 ----- RESID 91 (I): 1.062 ----- -0.704 0.793 0.116 0.078 RESID 92 (A): 0.106 ----- -1.784 -1.057 -1.495 -0.636 RESID 93 (P): ----- ----- 0.924 -1.021 -1.239 ----- RESID 94 (G): 8.062 ----- 0.494 0.000 ----- 0.383 RESID 95 (Q): 1.316 ----- 0.424 -0.372 -2.657 -0.091 RESID 96 (M): 1.109 ----- 0.837 -0.331 -1.225 0.032 RESID 97 (R): -3.055 ----- -0.840 -1.615 -1.971 0.062 RESID 98 (E): -2.019 ----- -0.538 -1.367 -0.928 -0.070 RESID 99 (P): ----- ----- 0.882 0.082 ----- ----- RESID 100 (R): 1.500 ----- 0.051 -2.712 -2.500 1.194 RESID 101 (G): 8.772 ----- 0.056 0.488 ----- 2.414 RESID 102 (S): -0.808 ----- 0.723 -1.468 -1.405 0.581 RESID 103 (D): 0.151 ----- 1.948 -0.676 0.195 -0.128 RESID 104 (I): 7.072 ----- -3.801 1.293 -1.706 -0.081 RESID 105 (A): -5.700 ----- -0.324 -1.536 -1.549 -0.649 RESID 106 (G): -4.322 ----- -1.764 -0.820 ----- -0.361 RESID 107 (T): -1.847 ----- 1.436 -1.362 -0.875 0.165 RESID 108 (T): -8.979 ----- 0.195 -1.807 -0.747 -0.470 RESID 109 (S): -3.202 ----- 0.988 -2.931 0.793 -0.720 RESID 110 (T): -0.875 ----- 0.269 -0.880 -0.187 0.635 RESID 111 (L): -0.741 ----- -0.481 -1.560 -1.409 -0.066 RESID 112 (Q): -0.538 ----- 1.002 -0.079 -0.858 -0.544 RESID 113 (E): 1.503 ----- -1.330 -0.528 -0.669 -0.023 RESID 114 (Q): -1.377 ----- -0.537 0.203 -1.976 -0.277 RESID 115 (I): -1.675 ----- 1.373 0.264 -0.482 -0.073 RESID 116 (G): 3.324 ----- 0.409 -0.081 ----- -0.015 RESID 117 (W): 0.639 ----- 0.340 3.325 -2.848 0.454 RESID 118 (M): -1.061 ----- 0.193 0.489 0.858 0.146 RESID 119 (T): -2.447 ----- -1.209 -0.809 -0.015 0.009 RESID 120 (H): 0.764 ----- ----- -0.290 -3.172 -0.559 RESID 121 (N): -0.966 ----- -1.005 -2.683 0.019 -0.391 RESID 123 (P): ----- ----- 1.514 0.436 -0.468 ----- RESID 124 (I): 0.855 ----- 1.505 1.511 -0.796 -0.447 RESID 125 (P): ----- ----- -0.288 0.243 -2.142 ----- RESID 126 (V): -2.078 ----- -0.527 -0.511 -0.715 0.867 RESID 127 (G): -2.351 ----- -0.802 -0.479 ----- -0.780 RESID 128 (E): -0.384 ----- 0.780 -1.157 -1.054 -0.083 RESID 129 (I): 1.435 ----- -1.156 -0.150 -0.513 0.058 RESID 130 (Y): -2.269 ----- 1.154 -4.664 -1.959 -0.469 RESID 131 (K): -2.648 ----- -0.884 0.246 -1.106 0.081 RESID 132 (R): -1.625 ----- 0.383 -0.183 -1.670 -0.339 RESID 133 (W): 3.670 ----- -0.528 -0.893 -0.121 0.290 RESID 134 (I): -0.377 ----- -0.081 -0.837 -0.586 0.437 RESID 135 (I): 1.516 ----- 0.357 0.355 -1.118 0.577 RESID 136 (L): 1.976 ----- 1.816 0.304 -1.107 -0.038 RESID 137 (G): 1.525 ----- -0.599 -0.059 ----- 0.095 RESID 138 (L): 0.760 ----- 0.234 -0.275 -0.541 1.045 RESID 139 (N): 0.261 ----- 0.346 -0.275 -0.004 0.233 RESID 140 (K): -0.910 ----- -0.158 0.192 -0.789 -0.063 RESID 141 (I): 0.937 ----- -0.055 -0.495 -0.854 -0.111 RESID 142 (V): 0.038 ----- 1.051 -0.720 -0.867 0.217 RESID 143 (R): -1.210 ----- -0.044 0.124 -0.940 -0.628 RESID 144 (M): -0.740 ----- 1.488 -0.029 -1.706 0.079 RESID 145 (Y): 0.214 ----- 2.006 0.183 1.881 -0.056 RESID 146 (S): -3.133 ----- ----- -0.453 -1.781 0.029 RESID 147 (P): ----- ----- 1.503 0.157 -1.302 ----- RESID 148 (T): -0.834 ----- 1.134 0.236 -0.989 0.093 RESID 149 (S): 0.158 ----- 1.722 -1.884 1.097 -0.193 RESID 150 (I): 6.946 ----- -1.347 -0.975 1.098 -0.320 RESID 151 (L): 0.123 ----- 0.003 -0.751 -1.075 -0.548 RESID 152 (D): 0.509 ----- 0.406 0.315 1.363 -0.840 RESID 153 (I): -0.852 ----- -1.509 -1.230 -1.263 0.116 RESID 154 (R): -2.180 ----- 0.641 -0.301 -1.053 0.241 RESID 155 (Q): 2.678 ----- 1.674 -0.372 -2.834 0.052 RESID 156 (G): 4.173 ----- -1.550 1.589 ----- 1.278 RESID 157 (P): ----- ----- -0.199 0.577 -2.312 ----- RESID 158 (K): -0.111 ----- -0.083 -1.506 -1.586 0.499 RESID 159 (E): 4.144 ----- -0.271 -0.477 0.749 -0.617 RESID 160 (P): ----- ----- 0.485 -0.184 -0.574 ----- RESID 161 (F): 3.440 ----- -0.114 0.131 -1.303 0.230 RESID 162 (R): -1.282 ----- 0.107 0.165 -0.036 0.495 RESID 163 (D): -1.561 ----- 0.142 -0.203 -1.246 -0.859 RESID 164 (Y): 2.586 ----- -1.079 -2.381 -0.750 -0.069 RESID 165 (V): 1.413 ----- -0.221 -1.035 -0.306 0.200 RESID 166 (D): -1.441 ----- 0.023 -0.261 0.168 -0.367 RESID 167 (R): -0.687 ----- 0.569 -0.047 -0.473 -0.091 RESID 168 (F): 4.397 ----- 0.117 -0.088 -0.341 0.394 RESID 169 (Y): -3.263 ----- 1.561 0.737 -1.912 -0.244 RESID 170 (K): 1.518 ----- 0.437 -0.083 -0.613 -0.170 RESID 171 (T): -0.242 ----- -0.591 -0.306 -0.987 -0.226 RESID 172 (L): 0.998 ----- -0.190 -0.641 -0.396 -0.086 RESID 173 (R): -2.909 ----- 0.123 -0.524 -0.671 -0.097 RESID 174 (A): 2.487 ----- 1.105 0.931 -1.187 0.177 RESID 175 (E): -0.341 ----- ----- 0.978 -1.418 0.472 RESID 176 (Q): ----- ----- 1.415 0.578 -0.097 ----- RESID 177 (A): -3.903 ----- 2.255 1.192 -2.338 -0.202 RESID 178 (S): -0.309 ----- -1.643 -0.563 -1.204 -0.210 RESID 179 (Q): -2.057 ----- ----- -2.160 -0.059 -0.521 RESID 182 (K): ----- ----- -1.690 ----- ----- ----- RESID 183 (N): 0.919 ----- -1.595 -2.557 -0.152 0.065 RESID 184 (A): 1.985 ----- -1.202 -1.738 -0.105 0.399 RESID 185 (A): 0.971 ----- -0.531 -2.460 -0.956 0.342 RESID 186 (T): 1.331 ----- -0.879 -2.084 -0.530 0.115 RESID 187 (E): 1.798 ----- 0.508 0.389 -1.848 0.464 RESID 188 (T): -0.490 ----- 0.783 0.984 -1.620 -0.517 RESID 189 (L): -1.413 ----- -0.625 -0.596 -0.207 -0.141 RESID 190 (L): 0.045 ----- 2.619 -0.448 -0.494 -0.110 RESID 191 (V): 2.205 ----- -1.569 0.094 -0.507 -0.098 RESID 192 (Q): -2.671 ----- 0.457 -0.202 -0.693 -0.631 RESID 193 (N): 0.416 ----- 0.903 -0.730 -2.064 -0.521 RESID 194 (A): 2.435 ----- -1.326 -0.683 -1.757 -0.258 RESID 195 (N): 0.083 ----- -2.322 -0.897 -2.339 0.798 RESID 196 (P): ----- ----- 0.690 -0.061 -0.573 ----- RESID 197 (D): -0.609 ----- 0.928 0.466 -0.414 -0.870 RESID 198 (C): -2.733 ----- 0.253 2.170 -0.478 -0.531 RESID 199 (K): 1.138 ----- -0.516 0.780 -0.843 0.899 RESID 200 (T): -1.592 ----- -0.150 -0.174 -0.269 -0.054 RESID 201 (I): 1.949 ----- 0.164 -0.193 -0.605 -0.382 RESID 202 (L): -1.212 ----- 1.602 -0.615 -0.455 -0.086 RESID 203 (K): 0.039 ----- 1.386 0.983 -1.456 -0.045 RESID 204 (A): -0.469 ----- 1.222 1.200 -1.734 -0.333 RESID 205 (L): -1.422 ----- 0.659 1.829 -1.332 0.135 RESID 206 (G): -2.517 ----- -3.259 -0.225 ----- -1.063 RESID 207 (P): ----- ----- 0.495 -0.924 -1.162 ----- RESID 208 (G): 3.208 ----- 0.590 0.756 ----- 0.575 RESID 209 (A): -1.081 ----- -0.360 -0.450 -0.668 -0.626 RESID 210 (T): -1.871 ----- -0.426 -0.582 0.302 0.405 RESID 211 (L): -0.576 ----- -0.004 -0.872 -1.587 0.059 RESID 212 (E): -1.247 ----- 0.853 0.177 -1.032 -0.225 RESID 213 (E): 0.853 ----- 1.311 -0.231 -0.791 0.130 RESID 214 (M): 1.341 ----- -1.014 0.087 -0.473 0.010 RESID 215 (M): -2.079 ----- 1.532 0.392 -0.295 0.270 RESID 216 (T): 1.905 ----- -0.505 -0.669 -0.557 0.229 RESID 217 (A): -1.433 ----- 0.974 -0.004 -0.559 -0.330 RESID 218 (C): -4.945 ----- 1.661 1.498 -0.469 -0.371 RESID 219 (Q): 1.025 ----- 0.172 0.593 -1.238 0.045 RESID 220 (G): -3.246 ----- 0.715 -0.467 ----- -0.097 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 196 Average Difference: 0.087 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 206 Average Difference: -0.077 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 1.059 ppm Count: 214 Average Difference: 0.330 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 196 Average Difference: 0.921 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 196 Average Difference: 0.008 +/- 0.449 ppm ############################################################################ For conformer 84: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.197 4.594 RESID 2 (I): C 175.063 175.063 174.693 0.370 RESID 2 (I): CA 60.065 60.065 59.827 0.238 RESID 2 (I): CB 36.867 36.867 41.168 -4.301 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.664 -0.310 RESID 3 (V): C 173.617 173.617 173.997 -0.380 RESID 3 (V): CA 58.823 58.823 60.620 -1.797 RESID 3 (V): CB 34.329 34.329 36.538 -2.209 RESID 3 (V): H 8.860 8.860 9.049 -0.189 RESID 4 (Q): N 122.481 122.481 121.318 1.163 RESID 4 (Q): C 176.888 176.888 175.494 1.394 RESID 4 (Q): CA 54.550 54.550 54.131 0.419 RESID 4 (Q): CB 29.830 29.830 30.059 -0.229 RESID 4 (Q): H 8.296 8.296 8.453 -0.157 RESID 5 (N): N 124.947 124.947 121.179 3.768 RESID 5 (N): C 177.119 177.119 177.089 0.030 RESID 5 (N): CA 50.735 50.735 53.408 -2.673 RESID 5 (N): CB 38.044 38.044 39.015 -0.971 RESID 5 (N): H 8.826 8.826 8.857 -0.031 RESID 6 (L): N 119.183 119.183 122.710 -3.527 RESID 6 (L): C 178.117 178.117 176.788 1.329 RESID 6 (L): CA 56.988 56.988 57.213 -0.225 RESID 6 (L): CB 40.486 40.486 42.020 -1.534 RESID 6 (L): H 8.105 8.105 8.548 -0.443 RESID 7 (Q): N 116.388 116.388 117.993 -1.605 RESID 7 (Q): C 176.227 176.227 176.298 -0.071 RESID 7 (Q): CA 55.791 55.791 55.465 0.326 RESID 7 (Q): CB 27.704 27.704 28.083 -0.379 RESID 7 (Q): H 7.501 7.501 7.939 -0.438 RESID 8 (G): N 108.183 108.183 107.410 0.773 RESID 8 (G): C 174.173 174.173 174.123 0.050 RESID 8 (G): CA 45.064 45.064 45.108 -0.044 RESID 8 (G): H 8.026 8.026 7.565 0.461 RESID 9 (Q): N 120.487 120.487 119.378 1.109 RESID 9 (Q): C 175.131 175.131 175.628 -0.497 RESID 9 (Q): CA 53.886 53.886 54.867 -0.981 RESID 9 (Q): CB 28.735 28.735 29.203 -0.468 RESID 9 (Q): H 7.851 7.851 8.111 -0.260 RESID 10 (M): N 121.210 121.210 122.667 -1.457 RESID 10 (M): C 175.932 175.932 176.563 -0.631 RESID 10 (M): CA 53.785 53.785 54.103 -0.318 RESID 10 (M): CB 30.347 30.347 31.160 -0.813 RESID 10 (M): H 8.400 8.400 8.590 -0.190 RESID 11 (V): N 120.416 120.416 116.951 3.465 RESID 11 (V): C 174.205 174.205 174.201 0.004 RESID 11 (V): CA 59.235 59.235 58.256 0.979 RESID 11 (V): CB 34.596 34.596 34.805 -0.209 RESID 11 (V): H 9.040 9.040 9.013 0.027 RESID 12 (H): N 121.909 121.909 119.172 2.737 RESID 12 (H): CA 56.870 56.870 54.149 2.721 RESID 12 (H): CB 31.668 31.668 30.290 1.378 RESID 12 (H): H 8.642 8.642 8.062 0.580 RESID 13 (Q): N 126.082 126.082 123.935 2.147 RESID 13 (Q): C 173.720 173.720 174.656 -0.936 RESID 13 (Q): CA 53.626 53.626 54.151 -0.525 RESID 13 (Q): CB 31.475 31.475 30.251 1.224 RESID 13 (Q): H 7.896 7.896 8.204 -0.308 RESID 14 (A): N 125.781 125.781 127.541 -1.760 RESID 14 (A): C 178.131 178.131 177.625 0.506 RESID 14 (A): CA 51.739 51.739 52.270 -0.531 RESID 14 (A): CB 18.009 18.009 19.651 -1.642 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.282 0.595 RESID 15 (I): C 174.650 174.650 175.536 -0.886 RESID 15 (I): CA 61.603 61.603 61.687 -0.084 RESID 15 (I): CB 37.613 37.613 38.898 -1.285 RESID 15 (I): H 8.202 8.202 8.503 -0.301 RESID 16 (S): N 123.697 123.697 124.750 -1.053 RESID 16 (S): C 174.298 174.298 174.045 0.253 RESID 16 (S): CA 55.836 55.836 56.931 -1.095 RESID 16 (S): CB 63.057 63.057 62.878 0.179 RESID 16 (S): H 8.384 8.384 8.551 -0.167 RESID 17 (P): C 178.827 178.827 178.293 0.534 RESID 17 (P): CA 64.869 64.869 65.321 -0.452 RESID 17 (P): CB 31.142 31.142 31.948 -0.806 RESID 18 (R): N 116.504 116.504 116.966 -0.462 RESID 18 (R): C 179.351 179.351 178.715 0.636 RESID 18 (R): CA 58.833 58.833 59.087 -0.254 RESID 18 (R): CB 28.926 28.926 29.174 -0.248 RESID 18 (R): H 7.897 7.897 8.656 -0.759 RESID 19 (T): N 119.908 119.908 118.245 1.663 RESID 19 (T): C 175.817 175.817 176.473 -0.656 RESID 19 (T): CA 65.762 65.762 66.890 -1.128 RESID 19 (T): CB 67.762 67.762 68.414 -0.652 RESID 19 (T): H 7.618 7.618 7.329 0.289 RESID 20 (L): N 121.346 121.346 123.092 -1.746 RESID 20 (L): C 178.591 178.591 178.344 0.247 RESID 20 (L): CA 57.830 57.830 58.333 -0.503 RESID 20 (L): CB 40.426 40.426 41.815 -1.389 RESID 20 (L): H 7.956 7.956 8.507 -0.551 RESID 21 (N): N 116.331 116.331 117.647 -1.316 RESID 21 (N): C 177.526 177.526 177.653 -0.127 RESID 21 (N): CA 55.679 55.679 55.959 -0.280 RESID 21 (N): CB 37.657 37.657 38.158 -0.501 RESID 21 (N): H 8.517 8.517 8.347 0.170 RESID 22 (A): N 122.526 122.526 123.423 -0.897 RESID 22 (A): CA 54.428 54.428 55.198 -0.770 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.702 7.702 7.955 -0.253 RESID 23 (W): C 175.906 175.906 177.994 -2.088 RESID 23 (W): CA 58.122 58.122 59.952 -1.830 RESID 23 (W): CB 29.341 29.341 30.006 -0.666 RESID 24 (V): N 118.480 118.480 119.955 -1.475 RESID 24 (V): C 178.306 178.306 177.535 0.771 RESID 24 (V): CA 66.097 66.097 64.716 1.381 RESID 24 (V): CB 30.675 30.675 31.289 -0.614 RESID 24 (V): H 8.221 8.221 8.175 0.046 RESID 25 (K): N 118.035 118.035 120.681 -2.646 RESID 25 (K): C 178.704 178.704 178.696 0.008 RESID 25 (K): CA 58.386 58.386 59.323 -0.937 RESID 25 (K): CB 30.792 30.792 32.359 -1.567 RESID 25 (K): H 7.698 7.698 7.574 0.124 RESID 26 (V): C 177.469 177.469 178.049 -0.580 RESID 26 (V): CA 65.601 65.601 66.724 -1.123 RESID 27 (V): N 120.533 120.533 119.168 1.365 RESID 27 (V): C 179.017 179.017 178.102 0.915 RESID 27 (V): CA 65.302 65.302 66.144 -0.842 RESID 27 (V): CB 29.846 29.846 30.729 -0.883 RESID 27 (V): H 7.246 7.246 7.422 -0.176 RESID 28 (E): N 119.999 119.999 118.542 1.457 RESID 28 (E): C 178.548 178.548 179.276 -0.728 RESID 28 (E): CA 58.829 58.829 59.312 -0.483 RESID 28 (E): CB 28.996 28.996 29.443 -0.447 RESID 28 (E): H 8.163 8.163 7.545 0.618 RESID 29 (E): N 116.358 116.358 118.721 -2.363 RESID 29 (E): C 178.425 178.425 178.573 -0.148 RESID 29 (E): CA 58.042 58.042 57.977 0.065 RESID 29 (E): CB 29.953 29.953 30.163 -0.210 RESID 29 (E): H 8.002 8.002 8.039 -0.037 RESID 30 (K): N 115.943 115.943 120.108 -4.165 RESID 30 (K): C 176.723 176.723 176.011 0.712 RESID 30 (K): CA 54.979 54.979 53.963 1.016 RESID 30 (K): CB 31.428 31.428 30.354 1.074 RESID 30 (K): H 8.310 8.310 8.288 0.022 RESID 31 (A): N 123.665 123.665 123.599 0.066 RESID 31 (A): C 174.015 174.015 176.865 -2.850 RESID 31 (A): CA 52.642 52.642 54.438 -1.796 RESID 31 (A): CB 16.588 16.588 18.333 -1.745 RESID 31 (A): H 7.781 7.781 7.394 0.387 RESID 32 (F): N 113.862 113.862 116.145 -2.283 RESID 32 (F): C 174.661 174.661 174.576 0.085 RESID 32 (F): CA 57.609 57.609 56.261 1.347 RESID 32 (F): CB 36.578 36.578 38.232 -1.654 RESID 32 (F): H 7.179 7.179 8.235 -1.056 RESID 33 (S): N 114.864 114.864 117.728 -2.864 RESID 33 (S): C 173.330 173.330 174.611 -1.281 RESID 33 (S): CA 56.575 56.575 56.341 0.234 RESID 33 (S): CB 62.710 62.710 64.199 -1.489 RESID 33 (S): H 7.105 7.105 7.602 -0.497 RESID 34 (P): C 178.587 178.587 178.035 0.552 RESID 34 (P): CA 65.758 65.758 65.164 0.594 RESID 34 (P): CB 30.853 30.853 31.689 -0.836 RESID 35 (E): N 116.240 116.240 117.716 -1.476 RESID 35 (E): C 177.344 177.344 178.665 -1.321 RESID 35 (E): CA 58.325 58.325 58.827 -0.502 RESID 35 (E): CB 28.896 28.896 29.033 -0.137 RESID 35 (E): H 8.506 8.506 7.823 0.683 RESID 36 (V): N 117.206 117.206 119.886 -2.680 RESID 36 (V): C 176.812 176.812 177.751 -0.939 RESID 36 (V): CA 64.643 64.643 66.111 -1.468 RESID 36 (V): CB 30.708 30.708 31.707 -0.999 RESID 36 (V): H 8.179 8.179 7.964 0.215 RESID 37 (I): N 119.576 119.576 120.445 -0.869 RESID 37 (I): C 175.364 175.364 174.951 0.413 RESID 37 (I): CA 67.294 67.294 67.120 0.174 RESID 37 (I): CB 34.031 34.031 35.554 -1.523 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 179.064 1.144 RESID 38 (P): CA 64.991 64.991 65.964 -0.973 RESID 38 (P): CB 29.647 29.647 31.588 -1.941 RESID 39 (M): N 116.413 116.413 116.592 -0.179 RESID 39 (M): C 177.328 177.328 178.335 -1.007 RESID 39 (M): CA 57.774 57.774 57.636 0.138 RESID 39 (M): CB 31.107 31.107 31.730 -0.623 RESID 39 (M): H 7.024 7.024 7.526 -0.502 RESID 40 (F): N 120.989 120.989 120.960 0.029 RESID 40 (F): C 178.739 178.739 177.075 1.664 RESID 40 (F): CA 61.458 61.458 61.623 -0.165 RESID 40 (F): CB 37.571 37.571 38.749 -1.178 RESID 40 (F): H 8.736 8.736 8.951 -0.215 RESID 41 (S): N 114.834 114.834 115.563 -0.729 RESID 41 (S): C 175.784 175.784 176.232 -0.448 RESID 41 (S): CA 61.979 61.979 61.285 0.694 RESID 41 (S): H 8.329 8.329 8.091 0.238 RESID 42 (A): N 122.458 122.458 124.041 -1.583 RESID 42 (A): C 180.324 180.324 180.086 0.238 RESID 42 (A): CA 54.372 54.372 54.547 -0.175 RESID 42 (A): CB 17.418 17.418 18.819 -1.401 RESID 42 (A): H 7.710 7.710 7.503 0.207 RESID 44 (S): N 109.668 109.668 110.507 -0.839 RESID 44 (S): C 174.789 174.789 173.450 1.339 RESID 44 (S): CA 57.032 57.032 57.833 -0.801 RESID 44 (S): CB 62.801 62.801 62.953 -0.152 RESID 44 (S): H 7.079 7.079 7.333 -0.254 RESID 45 (E): N 125.622 125.622 122.022 3.600 RESID 45 (E): C 178.227 178.227 177.052 1.175 RESID 45 (E): CA 57.752 57.752 57.866 -0.114 RESID 45 (E): CB 28.288 28.288 29.891 -1.603 RESID 45 (E): H 7.015 7.015 6.984 0.031 RESID 46 (G): N 115.828 115.828 111.781 4.047 RESID 46 (G): C 174.318 174.318 174.047 0.271 RESID 46 (G): CA 45.438 45.438 45.006 0.432 RESID 46 (G): H 9.212 9.212 8.456 0.756 RESID 47 (A): N 120.284 120.284 124.588 -4.304 RESID 47 (A): C 178.457 178.457 177.249 1.208 RESID 47 (A): CA 52.699 52.699 51.987 0.712 RESID 47 (A): CB 19.291 19.291 19.338 -0.047 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.812 -6.363 RESID 48 (T): C 174.625 174.625 174.515 0.110 RESID 48 (T): CA 59.499 59.499 59.642 -0.143 RESID 48 (T): CB 68.913 68.913 68.654 0.258 RESID 48 (T): H 8.718 8.718 8.054 0.664 RESID 49 (P): C 176.943 176.943 178.500 -1.557 RESID 49 (P): CA 66.751 66.751 66.271 0.480 RESID 49 (P): CB 29.736 29.736 31.565 -1.829 RESID 50 (Q): N 116.424 116.424 117.284 -0.860 RESID 50 (Q): C 178.919 178.919 177.802 1.117 RESID 50 (Q): CA 59.693 59.693 59.012 0.681 RESID 50 (Q): CB 28.084 28.084 28.052 0.031 RESID 50 (Q): H 8.342 8.342 7.963 0.379 RESID 51 (D): N 120.826 120.826 120.529 0.297 RESID 51 (D): C 178.224 178.224 179.058 -0.834 RESID 51 (D): CA 57.228 57.228 57.274 -0.046 RESID 51 (D): CB 40.617 40.617 40.420 0.197 RESID 51 (D): H 7.919 7.919 7.630 0.289 RESID 52 (L): N 120.317 120.317 119.753 0.564 RESID 52 (L): C 178.982 178.982 178.858 0.124 RESID 52 (L): CA 57.690 57.690 58.100 -0.410 RESID 52 (L): CB 39.442 39.442 41.696 -2.254 RESID 52 (L): H 8.039 8.039 8.301 -0.262 RESID 53 (N): N 118.163 118.163 117.408 0.755 RESID 53 (N): C 178.149 178.149 177.447 0.702 RESID 53 (N): CA 56.040 56.040 56.621 -0.581 RESID 53 (N): CB 36.716 36.716 38.915 -2.199 RESID 53 (N): H 8.595 8.595 8.390 0.205 RESID 54 (T): N 120.183 120.183 118.052 2.131 RESID 54 (T): C 177.093 177.093 176.547 0.546 RESID 54 (T): CA 66.747 66.747 66.864 -0.117 RESID 54 (T): CB 67.605 67.605 68.637 -1.032 RESID 54 (T): H 8.362 8.362 8.063 0.299 RESID 55 (M): N 120.374 120.374 119.306 1.068 RESID 55 (M): C 179.477 179.477 178.877 0.600 RESID 55 (M): CA 59.922 59.922 58.031 1.891 RESID 55 (M): CB 32.091 32.091 31.778 0.313 RESID 55 (M): H 7.905 7.905 7.892 0.013 RESID 56 (L): N 121.034 121.034 119.846 1.188 RESID 56 (L): C 178.977 178.977 179.599 -0.622 RESID 56 (L): CA 57.690 57.690 57.445 0.245 RESID 56 (L): CB 40.223 40.223 41.437 -1.214 RESID 56 (L): H 8.525 8.525 8.041 0.484 RESID 57 (N): N 116.447 116.447 117.753 -1.306 RESID 57 (N): C 177.102 177.102 177.870 -0.768 RESID 57 (N): CA 54.773 54.773 55.955 -1.182 RESID 57 (N): CB 37.490 37.490 38.342 -0.852 RESID 57 (N): H 8.375 8.375 8.606 -0.231 RESID 58 (T): N 111.724 111.724 115.400 -3.676 RESID 58 (T): C 174.958 174.958 175.766 -0.808 RESID 58 (T): CA 63.653 63.653 65.785 -2.132 RESID 58 (T): CB 68.986 68.986 69.293 -0.307 RESID 58 (T): H 7.483 7.483 7.775 -0.292 RESID 59 (V): N 120.153 120.153 115.284 4.869 RESID 59 (V): C 175.994 175.994 176.535 -0.541 RESID 59 (V): CA 62.564 62.564 60.472 2.092 RESID 59 (V): CB 30.523 30.523 30.976 -0.453 RESID 59 (V): H 7.307 7.307 7.597 -0.290 RESID 60 (G): N 113.309 113.309 111.014 2.295 RESID 60 (G): C 174.472 174.472 175.204 -0.732 RESID 60 (G): CA 44.892 44.892 47.274 -2.382 RESID 60 (G): H 8.197 8.197 7.482 0.715 RESID 61 (G): N 108.981 108.981 107.926 1.055 RESID 61 (G): C 173.931 173.931 175.325 -1.394 RESID 61 (G): CA 44.938 44.938 45.841 -0.903 RESID 61 (G): H 8.205 8.205 8.247 -0.042 RESID 62 (H): N 119.423 119.423 123.220 -3.797 RESID 62 (H): CA 55.375 55.375 55.570 -0.195 RESID 62 (H): CB 28.338 28.338 27.871 0.467 RESID 62 (H): H 8.249 8.249 7.594 0.655 RESID 63 (Q): N 120.112 120.112 124.282 -4.170 RESID 63 (Q): C 178.619 178.619 176.944 1.675 RESID 63 (Q): CA 60.016 60.016 59.268 0.748 RESID 63 (Q): CB 27.470 27.470 28.604 -1.134 RESID 63 (Q): H 8.312 8.312 7.954 0.358 RESID 64 (A): N 122.070 122.070 123.534 -1.464 RESID 64 (A): C 180.645 180.645 179.024 1.621 RESID 64 (A): CA 54.363 54.363 54.506 -0.143 RESID 64 (A): CB 16.830 16.830 17.858 -1.028 RESID 64 (A): H 8.646 8.646 8.420 0.226 RESID 65 (A): N 122.101 122.101 120.482 1.619 RESID 65 (A): C 179.165 179.165 178.925 0.240 RESID 65 (A): CA 54.323 54.323 54.776 -0.453 RESID 65 (A): CB 17.403 17.403 18.370 -0.967 RESID 65 (A): H 7.938 7.938 7.961 -0.023 RESID 66 (M): N 115.922 115.922 118.974 -3.052 RESID 66 (M): C 179.437 179.437 178.076 1.361 RESID 66 (M): CA 56.210 56.210 59.028 -2.818 RESID 66 (M): CB 29.680 29.680 32.586 -2.906 RESID 66 (M): H 8.328 8.328 8.503 -0.175 RESID 67 (Q): N 120.598 120.598 119.595 1.003 RESID 67 (Q): C 178.374 178.374 178.469 -0.095 RESID 67 (Q): CA 58.420 58.420 59.170 -0.750 RESID 67 (Q): CB 26.882 26.882 28.670 -1.788 RESID 67 (Q): H 8.174 8.174 8.146 0.028 RESID 68 (M): N 119.693 119.693 118.285 1.408 RESID 68 (M): C 179.669 179.669 178.983 0.686 RESID 68 (M): CA 58.406 58.406 57.568 0.838 RESID 68 (M): CB 31.717 31.717 32.056 -0.339 RESID 68 (M): H 7.557 7.557 7.733 -0.176 RESID 69 (L): N 123.248 123.248 120.034 3.214 RESID 69 (L): C 178.454 178.454 178.943 -0.489 RESID 69 (L): CA 58.521 58.521 58.036 0.485 RESID 69 (L): CB 40.712 40.712 41.167 -0.455 RESID 69 (L): H 8.287 8.287 8.498 -0.211 RESID 70 (K): N 119.528 119.528 120.425 -0.897 RESID 70 (K): C 178.891 178.891 178.701 0.190 RESID 70 (K): CA 59.369 59.369 60.349 -0.980 RESID 70 (K): CB 30.800 30.800 32.312 -1.512 RESID 70 (K): H 8.306 8.306 8.396 -0.090 RESID 71 (E): N 119.059 119.059 117.947 1.112 RESID 71 (E): C 179.464 179.464 179.331 0.133 RESID 71 (E): CA 59.103 59.103 59.389 -0.286 RESID 71 (E): CB 28.395 28.395 29.568 -1.173 RESID 71 (E): H 8.163 8.163 7.965 0.198 RESID 72 (T): N 117.976 117.976 117.141 0.835 RESID 72 (T): C 175.916 175.916 176.306 -0.390 RESID 72 (T): CA 66.907 66.907 67.023 -0.116 RESID 72 (T): CB 68.163 68.163 68.484 -0.321 RESID 72 (T): H 7.794 7.794 7.765 0.029 RESID 73 (I): N 122.293 122.293 121.521 0.772 RESID 73 (I): C 176.844 176.844 177.475 -0.631 RESID 73 (I): CA 65.347 65.347 64.979 0.368 RESID 73 (I): CB 37.020 37.020 37.923 -0.903 RESID 73 (I): H 8.260 8.260 8.535 -0.275 RESID 74 (N): N 116.956 116.956 117.730 -0.774 RESID 74 (N): C 178.642 178.642 177.533 1.109 RESID 74 (N): CA 55.588 55.588 56.531 -0.943 RESID 74 (N): CB 37.023 37.023 38.439 -1.416 RESID 74 (N): H 8.165 8.165 8.513 -0.348 RESID 75 (E): N 122.128 122.128 120.134 1.994 RESID 75 (E): C 179.549 179.549 178.916 0.633 RESID 75 (E): CA 58.896 58.896 59.223 -0.327 RESID 75 (E): CB 28.408 28.408 29.314 -0.906 RESID 75 (E): H 7.915 7.915 7.870 0.045 RESID 76 (E): N 120.857 120.857 119.272 1.585 RESID 76 (E): C 179.419 179.419 178.562 0.857 RESID 76 (E): CA 57.647 57.647 58.331 -0.684 RESID 76 (E): CB 26.078 26.078 28.374 -2.296 RESID 76 (E): H 8.090 8.090 8.130 -0.040 RESID 77 (A): N 124.318 124.318 121.297 3.021 RESID 77 (A): C 178.886 178.886 179.576 -0.690 RESID 77 (A): CA 54.437 54.437 54.857 -0.420 RESID 77 (A): CB 16.640 16.640 17.973 -1.333 RESID 77 (A): H 8.246 8.246 7.932 0.314 RESID 78 (A): N 119.667 119.667 120.463 -0.796 RESID 78 (A): C 181.374 181.374 179.224 2.150 RESID 78 (A): CA 54.261 54.261 55.042 -0.781 RESID 78 (A): CB 16.777 16.777 18.203 -1.427 RESID 78 (A): H 7.439 7.439 7.686 -0.247 RESID 79 (E): N 121.472 121.472 119.723 1.749 RESID 79 (E): C 178.435 178.435 178.306 0.129 RESID 79 (E): CA 58.099 58.099 58.844 -0.745 RESID 79 (E): CB 28.086 28.086 29.792 -1.706 RESID 79 (E): H 7.696 7.696 7.596 0.100 RESID 80 (W): N 121.572 121.572 121.936 -0.364 RESID 80 (W): C 179.617 179.617 178.137 1.480 RESID 80 (W): CA 61.361 61.361 60.612 0.749 RESID 80 (W): CB 28.839 28.839 29.639 -0.800 RESID 80 (W): H 8.413 8.413 8.694 -0.281 RESID 81 (D): N 120.002 120.002 118.898 1.104 RESID 81 (D): C 178.558 178.558 178.426 0.132 RESID 81 (D): CA 57.136 57.136 56.915 0.221 RESID 81 (D): CB 38.951 38.951 40.434 -1.483 RESID 81 (D): H 8.161 8.161 8.128 0.033 RESID 82 (R): N 121.010 121.010 118.508 2.502 RESID 82 (R): C 178.218 178.218 178.525 -0.307 RESID 82 (R): CA 58.773 58.773 58.606 0.167 RESID 82 (R): CB 29.605 29.605 30.276 -0.670 RESID 82 (R): H 7.766 7.766 7.404 0.362 RESID 83 (L): N 117.107 117.107 117.344 -0.237 RESID 83 (L): C 176.303 176.303 176.779 -0.476 RESID 83 (L): CA 54.728 54.728 56.437 -1.709 RESID 83 (L): CB 41.570 41.570 42.443 -0.873 RESID 83 (L): H 7.525 7.525 7.743 -0.218 RESID 84 (H): N 117.358 117.358 115.384 1.974 RESID 84 (H): CA 52.667 52.667 52.679 -0.013 RESID 84 (H): CB 26.492 26.492 28.659 -2.167 RESID 84 (H): H 7.603 7.603 7.868 -0.265 RESID 85 (P): C 177.121 177.121 176.608 0.513 RESID 85 (P): CA 62.693 62.693 62.492 0.201 RESID 85 (P): CB 30.970 30.970 32.318 -1.348 RESID 86 (V): N 121.059 121.059 123.226 -2.167 RESID 86 (V): C 176.303 176.303 175.500 0.803 RESID 86 (V): CA 61.702 61.702 63.178 -1.476 RESID 86 (V): CB 31.957 31.957 32.291 -0.334 RESID 86 (V): H 8.126 8.126 8.279 -0.153 RESID 87 (H): N 125.415 125.415 125.635 -0.220 RESID 87 (H): CA 55.425 55.425 55.012 0.413 RESID 87 (H): CB 29.192 29.192 30.521 -1.329 RESID 87 (H): H 8.746 8.746 8.481 0.265 RESID 88 (A): N 127.648 127.648 128.622 -0.974 RESID 88 (A): C 177.480 177.480 177.859 -0.379 RESID 88 (A): CA 51.855 51.855 52.597 -0.742 RESID 88 (A): CB 18.400 18.400 19.548 -1.148 RESID 88 (A): H 8.377 8.377 8.411 -0.034 RESID 89 (G): N 109.302 109.302 108.650 0.652 RESID 89 (G): C 171.236 171.236 173.010 -1.774 RESID 89 (G): CA 43.948 43.948 44.294 -0.346 RESID 89 (G): H 7.929 7.929 8.145 -0.216 RESID 90 (P): C 176.953 176.953 175.987 0.966 RESID 90 (P): CA 62.511 62.511 62.417 0.094 RESID 90 (P): CB 31.228 31.228 32.308 -1.080 RESID 91 (I): N 122.181 122.181 122.091 0.090 RESID 91 (I): C 175.776 175.776 176.105 -0.329 RESID 91 (I): CA 59.711 59.711 59.749 -0.039 RESID 91 (I): CB 37.679 37.679 37.873 -0.194 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.548 0.198 RESID 92 (A): C 175.049 175.049 176.951 -1.902 RESID 92 (A): CA 50.054 50.054 50.914 -0.860 RESID 92 (A): CB 17.059 17.059 18.513 -1.454 RESID 92 (A): H 8.260 8.260 8.364 -0.104 RESID 93 (P): C 178.165 178.165 177.174 0.991 RESID 93 (P): CA 63.580 63.580 64.480 -0.900 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.682 8.593 RESID 94 (G): C 174.269 174.269 173.966 0.303 RESID 94 (G): CA 44.895 44.895 44.954 -0.059 RESID 94 (G): H 8.610 8.610 8.146 0.464 RESID 95 (Q): N 120.052 120.052 118.498 1.554 RESID 95 (Q): C 175.195 175.195 175.146 0.049 RESID 95 (Q): CA 54.175 54.175 54.181 -0.006 RESID 95 (Q): CB 28.925 28.925 31.190 -2.265 RESID 95 (Q): H 7.785 7.785 7.894 -0.108 RESID 96 (M): N 121.572 121.572 120.345 1.227 RESID 96 (M): C 176.072 176.072 175.389 0.683 RESID 96 (M): CA 54.297 54.297 53.978 0.319 RESID 96 (M): CB 33.491 33.491 34.859 -1.369 RESID 96 (M): H 8.414 8.414 8.393 0.021 RESID 97 (R): N 123.907 123.907 125.747 -1.840 RESID 97 (R): C 174.875 174.875 175.694 -0.819 RESID 97 (R): CA 54.851 54.851 56.385 -1.534 RESID 97 (R): CB 29.102 29.102 30.644 -1.542 RESID 97 (R): H 8.664 8.664 8.476 0.188 RESID 98 (E): N 123.482 123.482 123.765 -0.283 RESID 98 (E): C 174.698 174.698 175.808 -1.110 RESID 98 (E): CA 53.830 53.830 55.222 -1.392 RESID 98 (E): CB 28.870 28.870 29.799 -0.929 RESID 98 (E): H 8.642 8.642 8.827 -0.185 RESID 99 (P): C 177.311 177.311 176.098 1.213 RESID 99 (P): CA 62.255 62.255 61.984 0.271 RESID 100 (R): N 122.208 122.208 121.390 0.818 RESID 100 (R): C 178.541 178.541 178.297 0.244 RESID 100 (R): CA 52.801 52.801 54.899 -2.098 RESID 100 (R): CB 29.642 29.642 32.662 -3.020 RESID 100 (R): H 9.697 9.697 8.602 1.095 RESID 101 (G): N 117.170 117.170 108.728 8.442 RESID 101 (G): C 176.082 176.082 176.045 0.037 RESID 101 (G): CA 48.020 48.020 47.514 0.506 RESID 101 (G): H 11.573 11.573 9.269 2.304 RESID 102 (S): N 115.094 115.094 115.593 -0.499 RESID 102 (S): C 176.937 176.937 175.910 1.027 RESID 102 (S): CA 60.434 60.434 61.263 -0.829 RESID 102 (S): CB 61.273 61.273 62.202 -0.929 RESID 102 (S): H 9.196 9.196 8.419 0.777 RESID 103 (D): N 123.328 123.328 123.748 -0.420 RESID 103 (D): C 179.792 179.792 178.105 1.687 RESID 103 (D): CA 56.436 56.436 57.099 -0.663 RESID 103 (D): CB 40.620 40.620 40.379 0.241 RESID 103 (D): H 7.310 7.310 7.340 -0.030 RESID 104 (I): N 126.102 126.102 119.020 7.082 RESID 104 (I): C 172.720 172.720 176.509 -3.789 RESID 104 (I): CA 65.307 65.307 63.999 1.308 RESID 104 (I): CB 35.733 35.733 37.428 -1.695 RESID 104 (I): H 7.372 7.372 7.443 -0.071 RESID 105 (A): N 112.554 112.554 118.245 -5.691 RESID 105 (A): C 177.247 177.247 177.567 -0.320 RESID 105 (A): CA 50.100 50.100 51.630 -1.530 RESID 105 (A): CB 17.583 17.583 19.128 -1.545 RESID 105 (A): H 6.904 6.904 7.543 -0.639 RESID 106 (G): N 102.538 102.538 106.745 -4.207 RESID 106 (G): C 173.806 173.806 175.460 -1.654 RESID 106 (G): CA 44.927 44.927 45.835 -0.908 RESID 106 (G): H 6.898 6.898 7.339 -0.441 RESID 107 (T): N 113.544 113.544 115.416 -1.872 RESID 107 (T): C 177.016 177.016 175.825 1.191 RESID 107 (T): CA 63.516 63.516 65.192 -1.676 RESID 107 (T): CB 68.163 68.163 68.883 -0.720 RESID 107 (T): H 8.163 8.163 7.836 0.327 RESID 108 (T): N 106.573 106.573 111.859 -5.286 RESID 108 (T): C 173.268 173.268 174.096 -0.828 RESID 108 (T): CA 60.605 60.605 61.593 -0.988 RESID 108 (T): CB 68.841 68.841 69.845 -1.004 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.140 -4.604 RESID 109 (S): C 174.094 174.094 173.487 0.607 RESID 109 (S): CA 53.701 53.701 56.742 -3.041 RESID 109 (S): CB 65.895 65.895 65.099 0.796 RESID 109 (S): H 7.060 7.060 7.795 -0.735 RESID 110 (T): N 113.004 113.004 114.716 -1.712 RESID 110 (T): C 175.876 175.876 175.534 0.342 RESID 110 (T): CA 59.162 59.162 60.627 -1.465 RESID 110 (T): CB 70.769 70.769 70.225 0.544 RESID 110 (T): H 8.787 8.787 8.427 0.360 RESID 111 (L): N 122.967 122.967 123.112 -0.145 RESID 111 (L): C 178.174 178.174 178.238 -0.064 RESID 111 (L): CA 56.860 56.860 57.933 -1.073 RESID 111 (L): CB 39.984 39.984 41.198 -1.214 RESID 111 (L): H 8.741 8.741 8.529 0.212 RESID 112 (Q): N 116.024 116.024 116.615 -0.591 RESID 112 (Q): C 179.694 179.694 178.792 0.902 RESID 112 (Q): CA 59.104 59.104 59.144 -0.040 RESID 112 (Q): CB 26.831 26.831 27.726 -0.895 RESID 112 (Q): H 8.081 8.081 8.714 -0.633 RESID 113 (E): N 121.141 121.141 119.668 1.473 RESID 113 (E): C 177.759 177.759 179.026 -1.267 RESID 113 (E): CA 58.358 58.358 59.308 -0.950 RESID 113 (E): CB 28.283 28.283 29.048 -0.765 RESID 113 (E): H 7.593 7.593 7.662 -0.069 RESID 114 (Q): N 118.198 118.198 119.385 -1.187 RESID 114 (Q): C 178.242 178.242 178.653 -0.411 RESID 114 (Q): CA 59.583 59.583 59.473 0.110 RESID 114 (Q): CB 26.944 26.944 28.945 -2.001 RESID 114 (Q): H 7.933 7.933 8.169 -0.236 RESID 115 (I): N 118.448 118.448 120.048 -1.600 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.155 65.155 64.960 0.195 RESID 115 (I): CB 37.279 37.279 37.734 -0.455 RESID 115 (I): H 8.568 8.568 8.647 -0.079 RESID 116 (G): N 111.302 111.302 108.233 3.069 RESID 116 (G): C 176.050 176.050 175.597 0.453 RESID 116 (G): CA 46.771 46.771 46.823 -0.052 RESID 116 (G): H 8.091 8.091 8.123 -0.032 RESID 117 (W): N 121.876 121.876 121.099 0.777 RESID 117 (W): C 178.942 178.942 178.199 0.743 RESID 117 (W): CA 61.621 61.621 58.806 2.816 RESID 117 (W): CB 26.857 26.857 29.496 -2.639 RESID 117 (W): H 8.199 8.199 7.833 0.366 RESID 118 (M): N 116.528 116.528 117.826 -1.298 RESID 118 (M): C 177.384 177.384 177.516 -0.132 RESID 118 (M): CA 59.275 59.275 57.800 1.475 RESID 118 (M): CB 33.959 33.959 32.515 1.444 RESID 118 (M): H 8.442 8.442 8.289 0.153 RESID 119 (T): N 105.036 105.036 111.861 -6.825 RESID 119 (T): C 173.698 173.698 174.388 -0.690 RESID 119 (T): CA 60.667 60.667 61.718 -1.051 RESID 119 (T): CB 69.513 69.513 69.466 0.047 RESID 119 (T): H 7.840 7.840 7.822 0.018 RESID 120 (H): N 123.828 123.828 121.457 2.371 RESID 120 (H): CA 56.865 56.865 56.970 -0.105 RESID 120 (H): CB 28.064 28.064 31.065 -3.001 RESID 120 (H): H 7.160 7.160 7.722 -0.562 RESID 121 (N): N 119.862 119.862 120.547 -0.685 RESID 121 (N): C 172.676 172.676 173.972 -1.296 RESID 121 (N): CA 48.832 48.832 51.280 -2.448 RESID 121 (N): CB 39.097 39.097 38.474 0.623 RESID 121 (N): H 7.310 7.310 7.861 -0.551 RESID 123 (P): C 177.534 177.534 176.324 1.210 RESID 123 (P): CA 63.741 63.741 63.232 0.509 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.235 0.690 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.170 0.560 RESID 124 (I): CB 37.233 37.233 38.364 -1.131 RESID 124 (I): H 8.174 8.174 8.563 -0.389 RESID 125 (P): C 176.868 176.868 177.479 -0.611 RESID 125 (P): CA 62.385 62.385 61.958 0.427 RESID 125 (P): CB 27.782 27.782 29.824 -2.042 RESID 126 (V): N 116.272 116.272 118.864 -2.592 RESID 126 (V): C 176.584 176.584 177.125 -0.541 RESID 126 (V): CA 65.369 65.369 65.937 -0.568 RESID 126 (V): CB 29.835 29.835 30.799 -0.965 RESID 126 (V): H 8.968 8.968 8.117 0.851 RESID 127 (G): N 106.453 106.453 108.236 -1.783 RESID 127 (G): C 174.703 174.703 175.629 -0.926 RESID 127 (G): CA 46.759 46.759 47.307 -0.548 RESID 127 (G): H 7.649 7.649 8.426 -0.777 RESID 128 (E): N 121.659 121.659 121.882 -0.223 RESID 128 (E): C 179.564 179.564 178.794 0.770 RESID 128 (E): CA 57.803 57.803 59.183 -1.380 RESID 128 (E): CB 28.427 28.427 29.409 -0.982 RESID 128 (E): H 7.491 7.491 7.467 0.024 RESID 129 (I): N 121.519 121.519 119.946 1.573 RESID 129 (I): C 176.160 176.160 177.525 -1.365 RESID 129 (I): CA 64.796 64.796 63.300 1.496 RESID 129 (I): CB 37.048 37.048 36.453 0.595 RESID 129 (I): H 7.994 7.994 8.045 -0.051 RESID 130 (Y): N 117.160 117.160 120.084 -2.924 RESID 130 (Y): C 178.253 178.253 177.346 0.907 RESID 130 (Y): CA 55.169 55.169 60.260 -5.091 RESID 130 (Y): CB 35.832 35.832 37.785 -1.953 RESID 130 (Y): H 7.161 7.161 7.699 -0.538 RESID 131 (K): N 116.788 116.788 119.273 -2.485 RESID 131 (K): C 177.725 177.725 178.897 -1.172 RESID 131 (K): CA 59.987 59.987 59.744 0.243 RESID 131 (K): CB 31.065 31.065 32.141 -1.076 RESID 131 (K): H 7.892 7.892 7.790 0.102 RESID 132 (R): N 118.026 118.026 118.777 -0.751 RESID 132 (R): C 179.174 179.174 178.981 0.193 RESID 132 (R): CA 59.443 59.443 59.315 0.128 RESID 132 (R): CB 28.352 28.352 29.641 -1.289 RESID 132 (R): H 7.443 7.443 7.842 -0.399 RESID 133 (W): N 122.221 122.221 119.562 2.659 RESID 133 (W): C 178.412 178.412 178.945 -0.533 RESID 133 (W): CA 57.964 57.964 58.982 -1.018 RESID 133 (W): CB 28.473 28.473 28.296 0.177 RESID 133 (W): H 7.838 7.838 7.592 0.246 RESID 134 (I): N 119.651 119.651 120.022 -0.371 RESID 134 (I): C 178.206 178.206 178.284 -0.078 RESID 134 (I): CA 64.967 64.967 65.805 -0.838 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.356 8.356 7.923 0.433 RESID 135 (I): N 121.563 121.563 120.230 1.333 RESID 135 (I): C 178.458 178.458 178.071 0.387 RESID 135 (I): CA 65.746 65.746 65.549 0.197 RESID 135 (I): CB 36.587 36.587 37.660 -1.073 RESID 135 (I): H 8.721 8.721 8.114 0.607 RESID 136 (L): N 122.910 122.910 120.272 2.638 RESID 136 (L): C 180.667 180.667 179.266 1.401 RESID 136 (L): CA 58.362 58.362 58.781 -0.419 RESID 136 (L): CB 40.278 40.278 41.139 -0.861 RESID 136 (L): H 8.195 8.195 8.265 -0.070 RESID 137 (G): N 108.300 108.300 107.316 0.984 RESID 137 (G): C 175.559 175.559 176.285 -0.726 RESID 137 (G): CA 47.114 47.114 47.102 0.012 RESID 137 (G): H 8.104 8.104 8.088 0.016 RESID 138 (L): N 123.101 123.101 123.389 -0.288 RESID 138 (L): C 178.850 178.850 178.461 0.389 RESID 138 (L): CA 57.568 57.568 57.038 0.530 RESID 138 (L): CB 40.986 40.986 40.955 0.031 RESID 138 (L): H 9.333 9.333 8.287 1.046 RESID 139 (N): N 117.852 117.852 117.983 -0.131 RESID 139 (N): C 177.742 177.742 177.630 0.112 RESID 139 (N): CA 56.533 56.533 56.444 0.089 RESID 139 (N): CB 38.540 38.540 38.182 0.358 RESID 139 (N): H 8.600 8.600 8.332 0.268 RESID 140 (K): N 119.693 119.693 120.547 -0.854 RESID 140 (K): C 178.941 178.941 179.098 -0.157 RESID 140 (K): CA 59.532 59.532 59.387 0.145 RESID 140 (K): CB 31.590 31.590 32.372 -0.782 RESID 140 (K): H 7.498 7.498 7.543 -0.045 RESID 141 (I): N 120.496 120.496 119.701 0.795 RESID 141 (I): C 178.242 178.242 177.840 0.402 RESID 141 (I): CA 64.715 64.715 65.340 -0.625 RESID 141 (I): CB 37.361 37.361 38.133 -0.772 RESID 141 (I): H 7.830 7.830 7.899 -0.069 RESID 142 (V): N 118.907 118.907 118.613 0.294 RESID 142 (V): C 178.837 178.837 177.576 1.261 RESID 142 (V): CA 65.073 65.073 65.753 -0.680 RESID 142 (V): CB 30.815 30.815 31.116 -0.301 RESID 142 (V): H 8.405 8.405 8.265 0.140 RESID 143 (R): N 118.053 118.053 120.102 -2.049 RESID 143 (R): C 177.905 177.905 177.971 -0.066 RESID 143 (R): CA 57.985 57.985 58.195 -0.210 RESID 143 (R): CB 29.022 29.022 29.593 -0.571 RESID 143 (R): H 7.497 7.497 8.010 -0.513 RESID 144 (M): N 117.938 117.938 118.055 -0.117 RESID 144 (M): C 177.038 177.038 176.846 0.192 RESID 144 (M): CA 57.002 57.002 57.326 -0.324 RESID 144 (M): CB 31.937 31.937 32.820 -0.883 RESID 144 (M): H 7.794 7.794 7.612 0.182 RESID 145 (Y): N 117.996 117.996 115.307 2.689 RESID 145 (Y): C 175.823 175.823 175.958 -0.135 RESID 145 (Y): CA 58.392 58.392 57.896 0.496 RESID 145 (Y): CB 38.055 38.055 39.005 -0.950 RESID 145 (Y): H 7.957 7.957 7.922 0.035 RESID 146 (S): N 117.703 117.703 114.340 3.363 RESID 146 (S): CA 55.843 55.843 55.934 -0.091 RESID 146 (S): CB 62.819 62.819 63.980 -1.161 RESID 146 (S): H 7.816 7.816 8.375 -0.559 RESID 147 (P): C 177.307 177.307 176.319 0.988 RESID 147 (P): CA 62.982 62.982 62.223 0.759 RESID 147 (P): CB 31.105 31.105 32.078 -0.973 RESID 148 (T): N 114.189 114.189 114.536 -0.347 RESID 148 (T): C 174.384 174.384 174.679 -0.295 RESID 148 (T): CA 61.754 61.754 62.192 -0.438 RESID 148 (T): CB 69.126 69.126 69.515 -0.389 RESID 148 (T): H 8.243 8.243 8.107 0.136 RESID 149 (S): N 118.039 118.039 122.823 -4.784 RESID 149 (S): C 176.049 176.049 173.379 2.670 RESID 149 (S): CA 57.084 57.084 59.676 -2.592 RESID 149 (S): CB 63.773 63.773 62.742 1.031 RESID 149 (S): H 8.209 8.209 8.780 -0.571 RESID 150 (I): N 123.218 123.218 122.210 1.008 RESID 150 (I): C 175.838 175.838 176.191 -0.353 RESID 150 (I): CA 61.409 61.409 62.103 -0.694 RESID 150 (I): CB 37.304 37.304 38.203 -0.899 RESID 150 (I): H 8.462 8.462 8.312 0.150 RESID 151 (L): N 120.025 120.025 122.804 -2.779 RESID 151 (L): C 177.716 177.716 177.569 0.147 RESID 151 (L): CA 56.064 56.064 57.579 -1.515 RESID 151 (L): CB 40.557 40.557 41.731 -1.174 RESID 151 (L): H 7.571 7.571 8.307 -0.736 RESID 152 (D): N 116.908 116.908 116.696 0.212 RESID 152 (D): C 175.895 175.895 175.456 0.439 RESID 152 (D): CA 53.746 53.746 53.432 0.314 RESID 152 (D): CB 41.286 41.286 40.768 0.518 RESID 152 (D): H 7.630 7.630 8.219 -0.589 RESID 153 (I): N 122.319 122.319 123.349 -1.030 RESID 153 (I): C 173.853 173.853 174.801 -0.948 RESID 153 (I): CA 59.638 59.638 61.083 -1.445 RESID 153 (I): CB 34.747 34.747 36.468 -1.721 RESID 153 (I): H 7.403 7.403 7.401 0.003 RESID 154 (R): N 124.387 124.387 126.728 -2.341 RESID 154 (R): C 175.827 175.827 175.118 0.709 RESID 154 (R): CA 53.765 53.765 53.819 -0.054 RESID 154 (R): CB 31.680 31.680 32.720 -1.040 RESID 154 (R): H 8.139 8.139 7.847 0.292 RESID 155 (Q): N 127.249 127.249 125.639 1.610 RESID 155 (Q): C 177.138 177.138 176.265 0.873 RESID 155 (Q): CA 55.402 55.402 56.210 -0.808 RESID 155 (Q): CB 26.369 26.369 29.050 -2.681 RESID 155 (Q): H 7.672 7.672 7.689 -0.017 RESID 156 (G): N 116.938 116.938 113.581 3.357 RESID 156 (G): C 173.487 173.487 174.870 -1.383 RESID 156 (G): CA 44.636 44.636 43.385 1.251 RESID 156 (G): H 9.758 9.758 8.991 0.767 RESID 157 (P): C 177.032 177.032 176.928 0.104 RESID 157 (P): CA 65.230 65.230 64.662 0.568 RESID 157 (P): CB 29.734 29.734 31.951 -2.217 RESID 158 (K): N 115.461 115.461 115.428 0.033 RESID 158 (K): C 175.647 175.647 175.790 -0.143 RESID 158 (K): CA 53.583 53.583 54.858 -1.275 RESID 158 (K): CB 31.253 31.253 32.437 -1.184 RESID 158 (K): H 8.450 8.450 8.136 0.314 RESID 159 (E): N 126.095 126.095 122.788 3.307 RESID 159 (E): C 174.613 174.613 174.764 -0.151 RESID 159 (E): CA 53.043 53.043 53.571 -0.528 RESID 159 (E): CB 30.960 30.960 30.269 0.691 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.973 0.592 RESID 160 (P): CA 62.981 62.981 63.212 -0.231 RESID 160 (P): CB 31.564 31.564 32.139 -0.575 RESID 161 (F): N 128.287 128.287 124.466 3.821 RESID 161 (F): C 176.802 176.802 177.105 -0.303 RESID 161 (F): CA 62.535 62.535 61.781 0.754 RESID 161 (F): CB 38.448 38.448 39.795 -1.347 RESID 161 (F): H 9.394 9.394 9.108 0.286 RESID 162 (R): N 116.012 116.012 117.072 -1.060 RESID 162 (R): C 177.306 177.306 177.346 -0.040 RESID 162 (R): CA 59.309 59.309 59.020 0.288 RESID 162 (R): CB 28.973 28.973 29.028 -0.055 RESID 162 (R): H 8.971 8.971 8.310 0.661 RESID 163 (D): N 119.311 119.311 120.607 -1.296 RESID 163 (D): C 178.200 178.200 177.594 0.606 RESID 163 (D): CA 56.674 56.674 56.651 0.023 RESID 163 (D): CB 39.404 39.404 40.889 -1.485 RESID 163 (D): H 6.904 6.904 7.748 -0.844 RESID 164 (Y): N 124.751 124.751 121.831 2.920 RESID 164 (Y): C 175.827 175.827 177.632 -1.805 RESID 164 (Y): CA 59.022 59.022 60.888 -1.865 RESID 164 (Y): CB 37.334 37.334 38.221 -0.887 RESID 164 (Y): H 7.530 7.530 7.612 -0.081 RESID 165 (V): N 120.451 120.451 118.968 1.483 RESID 165 (V): C 177.809 177.809 177.870 -0.061 RESID 165 (V): CA 65.890 65.890 66.811 -0.921 RESID 165 (V): CB 30.516 30.516 31.052 -0.536 RESID 165 (V): H 8.199 8.199 8.016 0.183 RESID 166 (D): N 117.911 117.911 119.650 -1.739 RESID 166 (D): C 178.810 178.810 178.736 0.074 RESID 166 (D): CA 57.211 57.211 57.376 -0.165 RESID 166 (D): CB 40.419 40.419 40.108 0.312 RESID 166 (D): H 7.436 7.436 7.788 -0.352 RESID 167 (R): N 119.417 119.417 120.368 -0.951 RESID 167 (R): C 178.956 178.956 178.255 0.701 RESID 167 (R): CA 59.500 59.500 58.585 0.915 RESID 167 (R): CB 29.748 29.748 29.663 0.085 RESID 167 (R): H 7.846 7.846 7.972 -0.126 RESID 168 (F): N 124.802 124.802 120.574 4.228 RESID 168 (F): C 177.173 177.173 177.051 0.122 RESID 168 (F): CA 61.738 61.738 62.189 -0.451 RESID 168 (F): CB 38.397 38.397 38.777 -0.380 RESID 168 (F): H 8.937 8.937 8.512 0.425 RESID 169 (Y): N 116.773 116.773 120.152 -3.379 RESID 169 (Y): C 178.933 178.933 177.524 1.409 RESID 169 (Y): CA 62.795 62.795 62.169 0.626 RESID 169 (Y): CB 36.463 36.463 38.528 -2.065 RESID 169 (Y): H 8.588 8.588 8.827 -0.239 RESID 170 (K): N 121.137 121.137 119.547 1.590 RESID 170 (K): C 179.460 179.460 179.012 0.448 RESID 170 (K): CA 59.469 59.469 60.020 -0.551 RESID 170 (K): CB 31.416 31.416 32.303 -0.887 RESID 170 (K): H 8.188 8.188 8.406 -0.218 RESID 171 (T): N 117.164 117.164 116.831 0.333 RESID 171 (T): C 175.757 175.757 176.347 -0.590 RESID 171 (T): CA 65.985 65.985 66.219 -0.234 RESID 171 (T): CB 67.866 67.866 68.819 -0.953 RESID 171 (T): H 7.593 7.593 7.876 -0.283 RESID 172 (L): N 122.652 122.652 122.064 0.588 RESID 172 (L): C 178.272 178.272 178.323 -0.051 RESID 172 (L): CA 57.093 57.093 57.651 -0.558 RESID 172 (L): CB 41.061 41.061 41.603 -0.542 RESID 172 (L): H 7.822 7.822 8.025 -0.203 RESID 173 (R): N 116.836 116.836 119.054 -2.218 RESID 173 (R): C 177.861 177.861 177.908 -0.047 RESID 173 (R): CA 57.454 57.454 57.926 -0.472 RESID 173 (R): CB 28.836 28.836 29.502 -0.665 RESID 173 (R): H 7.868 7.868 7.950 -0.082 RESID 174 (A): N 122.072 122.072 120.215 1.857 RESID 174 (A): C 178.754 178.754 177.262 1.492 RESID 174 (A): CA 53.140 53.140 52.215 0.925 RESID 174 (A): CB 17.696 17.696 18.967 -1.271 RESID 174 (A): H 7.502 7.502 7.368 0.134 RESID 175 (E): N 118.608 118.608 119.597 -0.989 RESID 175 (E): CA 56.862 56.862 55.536 1.326 RESID 175 (E): CB 29.061 29.061 30.547 -1.486 RESID 175 (E): H 7.891 7.891 7.359 0.532 RESID 176 (Q): C 176.010 176.010 174.579 1.431 RESID 176 (Q): CA 55.871 55.871 54.833 1.038 RESID 176 (Q): CB 27.612 27.612 27.138 0.474 RESID 177 (A): N 123.211 123.211 125.956 -2.745 RESID 177 (A): C 177.935 177.935 176.184 1.751 RESID 177 (A): CA 52.492 52.492 51.127 1.365 RESID 177 (A): CB 18.267 18.267 20.935 -2.668 RESID 177 (A): H 7.910 7.910 7.786 0.124 RESID 178 (S): N 114.405 114.405 114.735 -0.330 RESID 178 (S): C 174.829 174.829 176.180 -1.351 RESID 178 (S): CA 57.818 57.818 57.573 0.245 RESID 178 (S): CB 63.324 63.324 64.071 -0.747 RESID 178 (S): H 8.050 8.050 8.176 -0.126 RESID 179 (Q): N 121.601 121.601 122.853 -1.252 RESID 179 (Q): CA 56.477 56.477 58.715 -2.238 RESID 179 (Q): CB 28.612 28.612 28.561 0.051 RESID 179 (Q): H 8.387 8.387 8.843 -0.456 RESID 182 (K): C 177.038 177.038 178.944 -1.906 RESID 183 (N): N 119.440 119.440 119.004 0.436 RESID 183 (N): C 175.535 175.535 177.392 -1.857 RESID 183 (N): CA 53.510 53.510 56.743 -3.233 RESID 183 (N): CB 38.063 38.063 38.268 -0.205 RESID 183 (N): H 8.361 8.361 8.366 -0.005 RESID 184 (A): N 123.874 123.874 122.540 1.334 RESID 184 (A): C 178.395 178.395 179.256 -0.861 RESID 184 (A): CA 53.252 53.252 54.861 -1.609 RESID 184 (A): CB 18.013 18.013 18.315 -0.302 RESID 184 (A): H 8.113 8.113 7.671 0.442 RESID 185 (A): N 122.374 122.374 121.327 1.047 RESID 185 (A): C 179.011 179.011 179.401 -0.390 RESID 185 (A): CA 52.991 52.991 55.400 -2.409 RESID 185 (A): CB 17.509 17.509 18.435 -0.926 RESID 185 (A): H 8.228 8.228 7.916 0.312 RESID 186 (T): N 114.868 114.868 113.424 1.444 RESID 186 (T): C 175.524 175.524 176.327 -0.803 RESID 186 (T): CA 64.805 64.805 67.022 -2.216 RESID 186 (T): CB 68.599 68.599 69.021 -0.422 RESID 186 (T): H 8.065 8.065 8.005 0.060 RESID 187 (E): N 120.429 120.429 118.230 2.199 RESID 187 (E): C 177.966 177.966 177.570 0.396 RESID 187 (E): CA 59.121 59.121 58.693 0.428 RESID 187 (E): CB 28.388 28.388 29.895 -1.507 RESID 187 (E): H 8.501 8.501 8.229 0.272 RESID 188 (T): N 113.138 113.138 113.047 0.091 RESID 188 (T): C 176.432 176.432 175.627 0.805 RESID 188 (T): CA 64.518 64.518 63.424 1.094 RESID 188 (T): CB 68.412 68.412 70.345 -1.933 RESID 188 (T): H 7.655 7.655 8.065 -0.410 RESID 189 (L): N 123.675 123.675 124.654 -0.979 RESID 189 (L): C 177.464 177.464 179.088 -1.624 RESID 189 (L): CA 57.020 57.020 58.161 -1.141 RESID 189 (L): CB 41.061 41.061 41.193 -0.132 RESID 189 (L): H 7.774 7.774 8.002 -0.228 RESID 190 (L): N 119.986 119.986 120.870 -0.884 RESID 190 (L): C 180.380 180.380 178.032 2.348 RESID 190 (L): CA 57.020 57.020 57.809 -0.789 RESID 190 (L): CB 40.622 40.622 41.184 -0.562 RESID 190 (L): H 7.555 7.555 7.721 -0.166 RESID 191 (V): N 117.204 117.204 115.541 1.663 RESID 191 (V): C 177.419 177.419 178.712 -1.293 RESID 191 (V): CA 65.633 65.633 65.961 -0.328 RESID 191 (V): CB 30.956 30.956 31.732 -0.776 RESID 191 (V): H 7.362 7.362 7.446 -0.084 RESID 192 (Q): N 117.410 117.410 119.660 -2.250 RESID 192 (Q): C 177.688 177.688 177.137 0.551 RESID 192 (Q): CA 58.390 58.390 59.039 -0.649 RESID 192 (Q): CB 27.993 27.993 28.932 -0.939 RESID 192 (Q): H 7.833 7.833 8.437 -0.604 RESID 193 (N): N 115.828 115.828 115.139 0.689 RESID 193 (N): C 174.885 174.885 173.966 0.919 RESID 193 (N): CA 52.412 52.412 52.972 -0.560 RESID 193 (N): CB 37.762 37.762 39.325 -1.563 RESID 193 (N): H 7.754 7.754 8.384 -0.630 RESID 194 (A): N 124.973 124.973 122.728 2.245 RESID 194 (A): C 175.707 175.707 176.125 -0.418 RESID 194 (A): CA 51.299 51.299 51.992 -0.693 RESID 194 (A): CB 17.899 17.899 19.650 -1.751 RESID 194 (A): H 7.223 7.223 7.532 -0.309 RESID 195 (N): N 119.681 119.681 117.745 1.936 RESID 195 (N): C 172.979 172.979 175.294 -2.315 RESID 195 (N): CA 50.977 50.977 51.714 -0.737 RESID 195 (N): CB 34.826 34.826 37.248 -2.422 RESID 195 (N): H 8.998 8.998 8.257 0.741 RESID 196 (P): C 178.957 178.957 178.136 0.821 RESID 196 (P): CA 66.313 66.313 66.259 0.054 RESID 196 (P): CB 31.188 31.188 31.773 -0.585 RESID 197 (D): N 115.972 115.972 116.893 -0.921 RESID 197 (D): C 179.114 179.114 178.622 0.492 RESID 197 (D): CA 56.882 56.882 56.579 0.303 RESID 197 (D): CB 40.323 40.323 40.373 -0.050 RESID 197 (D): H 7.626 7.626 8.616 -0.990 RESID 198 (C): N 116.920 116.920 119.857 -2.937 RESID 198 (C): C 176.548 176.548 176.081 0.467 RESID 198 (C): CA 63.112 63.112 61.741 1.371 RESID 198 (C): CB 27.065 27.065 28.291 -1.226 RESID 198 (C): H 8.484 8.484 9.133 -0.649 RESID 199 (K): N 122.047 122.047 120.832 1.215 RESID 199 (K): C 178.115 178.115 178.453 -0.338 RESID 199 (K): CA 60.964 60.964 60.072 0.892 RESID 199 (K): CB 31.374 31.374 32.312 -0.938 RESID 199 (K): H 9.403 9.403 8.546 0.857 RESID 200 (T): N 113.368 113.368 112.702 0.666 RESID 200 (T): C 176.421 176.421 176.547 -0.126 RESID 200 (T): CA 66.219 66.219 65.775 0.444 RESID 200 (T): CB 68.305 68.305 68.425 -0.120 RESID 200 (T): H 7.513 7.513 7.703 -0.190 RESID 201 (I): N 122.754 122.754 121.760 0.994 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.373 -1.201 RESID 202 (L): C 180.658 180.658 178.949 1.709 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.437 -0.450 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.603 0.761 RESID 203 (K): C 178.347 178.347 177.095 1.252 RESID 203 (K): CA 58.297 58.297 57.956 0.341 RESID 203 (K): CB 30.704 30.704 32.539 -1.835 RESID 203 (K): H 8.407 8.407 8.471 -0.064 RESID 204 (A): N 120.509 120.509 121.320 -0.811 RESID 204 (A): C 178.811 178.811 177.564 1.247 RESID 204 (A): CA 52.929 52.929 51.726 1.203 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.397 -0.321 RESID 205 (L): N 118.566 118.566 120.932 -2.366 RESID 205 (L): C 178.468 178.468 177.599 0.869 RESID 205 (L): CA 55.890 55.890 54.782 1.108 RESID 205 (L): CB 41.396 41.396 43.089 -1.693 RESID 205 (L): H 7.325 7.325 7.195 0.130 RESID 206 (G): N 104.977 104.977 107.973 -2.996 RESID 206 (G): C 171.732 171.732 174.769 -3.037 RESID 206 (G): CA 43.912 43.912 44.475 -0.563 RESID 206 (G): H 7.392 7.392 8.372 -0.980 RESID 207 (P): C 178.103 178.103 177.604 0.499 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 109.990 109.990 106.989 3.001 RESID 208 (G): C 174.548 174.548 173.570 0.978 RESID 208 (G): CA 44.911 44.911 44.442 0.469 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 125.448 -1.777 RESID 209 (A): C 177.737 177.737 177.446 0.291 RESID 209 (A): CA 52.003 52.003 52.344 -0.341 RESID 209 (A): CB 18.649 18.649 19.524 -0.875 RESID 209 (A): H 7.060 7.060 7.799 -0.739 RESID 210 (T): N 113.573 113.573 113.740 -0.167 RESID 210 (T): C 175.876 175.876 175.906 -0.030 RESID 210 (T): CA 59.969 59.969 60.981 -1.012 RESID 210 (T): CB 70.921 70.921 70.620 0.301 RESID 210 (T): H 8.509 8.509 7.731 0.778 RESID 211 (L): N 122.818 122.818 124.614 -1.796 RESID 211 (L): C 179.156 179.156 178.560 0.596 RESID 211 (L): CA 57.717 57.717 58.479 -0.762 RESID 211 (L): CB 40.094 40.094 41.734 -1.640 RESID 211 (L): H 8.808 8.808 8.717 0.091 RESID 212 (E): N 117.954 117.954 118.771 -0.817 RESID 212 (E): C 179.562 179.562 178.723 0.839 RESID 212 (E): CA 59.912 59.912 59.851 0.061 RESID 212 (E): CB 28.175 28.175 29.324 -1.149 RESID 212 (E): H 8.486 8.486 8.829 -0.343 RESID 213 (E): N 120.923 120.923 119.279 1.644 RESID 213 (E): C 180.145 180.145 179.131 1.014 RESID 213 (E): CA 59.008 59.008 59.290 -0.282 RESID 213 (E): CB 28.702 28.702 29.610 -0.908 RESID 213 (E): H 7.686 7.686 7.588 0.098 RESID 214 (M): N 120.367 120.367 119.097 1.270 RESID 214 (M): C 177.479 177.479 178.388 -0.909 RESID 214 (M): CA 59.799 59.799 59.773 0.026 RESID 214 (M): CB 32.189 32.189 32.672 -0.483 RESID 214 (M): H 8.438 8.438 8.432 0.006 RESID 215 (M): N 117.265 117.265 119.250 -1.985 RESID 215 (M): C 179.727 179.727 178.145 1.582 RESID 215 (M): CA 58.940 58.940 58.730 0.210 RESID 215 (M): CB 31.807 31.807 32.063 -0.256 RESID 215 (M): H 8.680 8.680 8.424 0.256 RESID 216 (T): N 117.065 117.065 115.433 1.632 RESID 216 (T): C 176.723 176.723 177.194 -0.471 RESID 216 (T): CA 66.075 66.075 66.555 -0.480 RESID 216 (T): CB 68.120 68.120 68.415 -0.295 RESID 216 (T): H 8.238 8.238 7.968 0.270 RESID 217 (A): N 123.284 123.284 124.535 -1.251 RESID 217 (A): C 179.598 179.598 178.494 1.104 RESID 217 (A): CA 54.428 54.428 54.510 -0.082 RESID 217 (A): CB 18.026 18.026 18.482 -0.456 RESID 217 (A): H 7.900 7.900 8.116 -0.216 RESID 218 (C): N 111.318 111.318 116.286 -4.968 RESID 218 (C): C 175.569 175.569 173.922 1.647 RESID 218 (C): CA 59.945 59.945 58.423 1.522 RESID 218 (C): CB 27.627 27.627 28.259 -0.632 RESID 218 (C): H 7.318 7.318 7.680 -0.362 RESID 219 (Q): N 122.549 122.549 121.443 1.106 RESID 219 (Q): C 176.515 176.515 176.306 0.209 RESID 219 (Q): CA 57.863 57.863 57.272 0.591 RESID 219 (Q): CB 27.685 27.685 28.932 -1.247 RESID 219 (Q): H 7.437 7.437 7.392 0.045 RESID 220 (G): N 110.115 110.115 113.897 -3.782 RESID 220 (G): C 174.546 174.546 174.022 0.524 RESID 220 (G): CA 44.931 44.931 45.432 -0.501 RESID 220 (G): H 8.555 8.555 8.695 -0.140 N HA C CA CB H RESID 3 (V): -0.310 ----- -0.380 -1.797 -2.209 -0.189 RESID 4 (Q): 1.163 ----- 1.394 0.419 -0.229 -0.157 RESID 5 (N): 3.768 ----- 0.030 -2.673 -0.971 -0.031 RESID 6 (L): -3.527 ----- 1.329 -0.225 -1.534 -0.443 RESID 7 (Q): -1.605 ----- -0.071 0.326 -0.379 -0.438 RESID 8 (G): 0.773 ----- 0.050 -0.044 ----- 0.461 RESID 9 (Q): 1.109 ----- -0.497 -0.981 -0.468 -0.260 RESID 10 (M): -1.457 ----- -0.631 -0.318 -0.813 -0.190 RESID 11 (V): 3.465 ----- 0.004 0.979 -0.209 0.027 RESID 12 (H): 2.737 ----- ----- 2.721 1.378 0.580 RESID 13 (Q): 2.147 ----- -0.936 -0.525 1.224 -0.308 RESID 14 (A): -1.760 ----- 0.506 -0.531 -1.642 -0.260 RESID 15 (I): 0.595 ----- -0.886 -0.084 -1.285 -0.301 RESID 16 (S): -1.053 ----- 0.253 -1.095 0.179 -0.167 RESID 17 (P): ----- ----- 0.534 -0.452 -0.806 ----- RESID 18 (R): -0.462 ----- 0.636 -0.254 -0.248 -0.759 RESID 19 (T): 1.663 ----- -0.656 -1.128 -0.652 0.289 RESID 20 (L): -1.746 ----- 0.247 -0.503 -1.389 -0.551 RESID 21 (N): -1.316 ----- -0.127 -0.280 -0.501 0.170 RESID 22 (A): -0.897 ----- ----- -0.770 -0.731 -0.253 RESID 23 (W): ----- ----- -2.088 -1.830 -0.666 ----- RESID 24 (V): -1.475 ----- 0.771 1.381 -0.614 0.046 RESID 25 (K): -2.646 ----- 0.008 -0.937 -1.567 0.124 RESID 26 (V): ----- ----- -0.580 -1.123 ----- ----- RESID 27 (V): 1.365 ----- 0.915 -0.842 -0.883 -0.176 RESID 28 (E): 1.457 ----- -0.728 -0.483 -0.447 0.618 RESID 29 (E): -2.363 ----- -0.148 0.065 -0.210 -0.037 RESID 30 (K): -4.165 ----- 0.712 1.016 1.074 0.022 RESID 31 (A): 0.066 ----- -2.850 -1.796 -1.745 0.387 RESID 32 (F): -2.283 ----- 0.085 1.347 -1.654 -1.056 RESID 33 (S): -2.864 ----- -1.281 0.234 -1.489 -0.497 RESID 34 (P): ----- ----- 0.552 0.594 -0.836 ----- RESID 35 (E): -1.476 ----- -1.321 -0.502 -0.137 0.683 RESID 36 (V): -2.680 ----- -0.939 -1.468 -0.999 0.215 RESID 37 (I): -0.869 ----- 0.413 0.174 -1.523 -0.090 RESID 38 (P): ----- ----- 1.144 -0.973 -1.941 ----- RESID 39 (M): -0.179 ----- -1.007 0.138 -0.623 -0.502 RESID 40 (F): 0.029 ----- 1.664 -0.165 -1.178 -0.215 RESID 41 (S): -0.729 ----- -0.448 0.694 ----- 0.238 RESID 42 (A): -1.583 ----- 0.238 -0.175 -1.401 0.207 RESID 44 (S): -0.839 ----- 1.339 -0.801 -0.152 -0.254 RESID 45 (E): 3.600 ----- 1.175 -0.114 -1.603 0.031 RESID 46 (G): 4.047 ----- 0.271 0.432 ----- 0.756 RESID 47 (A): -4.304 ----- 1.208 0.712 -0.047 -0.029 RESID 48 (T): -6.363 ----- 0.110 -0.143 0.258 0.664 RESID 49 (P): ----- ----- -1.557 0.480 -1.829 ----- RESID 50 (Q): -0.860 ----- 1.117 0.681 0.031 0.379 RESID 51 (D): 0.297 ----- -0.834 -0.046 0.197 0.289 RESID 52 (L): 0.564 ----- 0.124 -0.410 -2.254 -0.262 RESID 53 (N): 0.755 ----- 0.702 -0.581 -2.199 0.205 RESID 54 (T): 2.131 ----- 0.546 -0.117 -1.032 0.299 RESID 55 (M): 1.068 ----- 0.600 1.891 0.313 0.013 RESID 56 (L): 1.188 ----- -0.622 0.245 -1.214 0.484 RESID 57 (N): -1.306 ----- -0.768 -1.182 -0.852 -0.231 RESID 58 (T): -3.676 ----- -0.808 -2.132 -0.307 -0.292 RESID 59 (V): 4.869 ----- -0.541 2.092 -0.453 -0.290 RESID 60 (G): 2.295 ----- -0.732 -2.382 ----- 0.715 RESID 61 (G): 1.055 ----- -1.394 -0.903 ----- -0.042 RESID 62 (H): -3.797 ----- ----- -0.195 0.467 0.655 RESID 63 (Q): -4.170 ----- 1.675 0.748 -1.134 0.358 RESID 64 (A): -1.464 ----- 1.621 -0.143 -1.028 0.226 RESID 65 (A): 1.619 ----- 0.240 -0.453 -0.967 -0.023 RESID 66 (M): -3.052 ----- 1.361 -2.818 -2.906 -0.175 RESID 67 (Q): 1.003 ----- -0.095 -0.750 -1.788 0.028 RESID 68 (M): 1.408 ----- 0.686 0.838 -0.339 -0.176 RESID 69 (L): 3.214 ----- -0.489 0.485 -0.455 -0.211 RESID 70 (K): -0.897 ----- 0.190 -0.980 -1.512 -0.090 RESID 71 (E): 1.112 ----- 0.133 -0.286 -1.173 0.198 RESID 72 (T): 0.835 ----- -0.390 -0.116 -0.321 0.029 RESID 73 (I): 0.772 ----- -0.631 0.368 -0.903 -0.275 RESID 74 (N): -0.774 ----- 1.109 -0.943 -1.416 -0.348 RESID 75 (E): 1.994 ----- 0.633 -0.327 -0.906 0.045 RESID 76 (E): 1.585 ----- 0.857 -0.684 -2.296 -0.040 RESID 77 (A): 3.021 ----- -0.690 -0.420 -1.333 0.314 RESID 78 (A): -0.796 ----- 2.150 -0.781 -1.427 -0.247 RESID 79 (E): 1.749 ----- 0.129 -0.745 -1.706 0.100 RESID 80 (W): -0.364 ----- 1.480 0.749 -0.800 -0.281 RESID 81 (D): 1.104 ----- 0.132 0.221 -1.483 0.033 RESID 82 (R): 2.502 ----- -0.307 0.167 -0.670 0.362 RESID 83 (L): -0.237 ----- -0.476 -1.709 -0.873 -0.218 RESID 84 (H): 1.974 ----- ----- -0.013 -2.167 -0.265 RESID 85 (P): ----- ----- 0.513 0.201 -1.348 ----- RESID 86 (V): -2.167 ----- 0.803 -1.476 -0.334 -0.153 RESID 87 (H): -0.220 ----- ----- 0.413 -1.329 0.265 RESID 88 (A): -0.974 ----- -0.379 -0.742 -1.148 -0.034 RESID 89 (G): 0.652 ----- -1.774 -0.346 ----- -0.216 RESID 90 (P): ----- ----- 0.966 0.094 -1.080 ----- RESID 91 (I): 0.090 ----- -0.329 -0.039 -0.194 0.039 RESID 92 (A): 0.198 ----- -1.902 -0.860 -1.454 -0.104 RESID 93 (P): ----- ----- 0.991 -0.900 -1.248 ----- RESID 94 (G): 8.593 ----- 0.303 -0.059 ----- 0.464 RESID 95 (Q): 1.554 ----- 0.049 -0.006 -2.265 -0.108 RESID 96 (M): 1.227 ----- 0.683 0.319 -1.369 0.021 RESID 97 (R): -1.840 ----- -0.819 -1.534 -1.542 0.188 RESID 98 (E): -0.283 ----- -1.110 -1.392 -0.929 -0.185 RESID 99 (P): ----- ----- 1.213 0.271 ----- ----- RESID 100 (R): 0.818 ----- 0.244 -2.098 -3.020 1.095 RESID 101 (G): 8.442 ----- 0.037 0.506 ----- 2.304 RESID 102 (S): -0.499 ----- 1.027 -0.829 -0.929 0.777 RESID 103 (D): -0.420 ----- 1.687 -0.663 0.241 -0.030 RESID 104 (I): 7.082 ----- -3.789 1.308 -1.695 -0.071 RESID 105 (A): -5.691 ----- -0.320 -1.530 -1.545 -0.639 RESID 106 (G): -4.207 ----- -1.654 -0.908 ----- -0.441 RESID 107 (T): -1.872 ----- 1.191 -1.676 -0.720 0.327 RESID 108 (T): -5.286 ----- -0.828 -0.988 -1.004 -0.549 RESID 109 (S): -4.604 ----- 0.607 -3.041 0.796 -0.735 RESID 110 (T): -1.712 ----- 0.342 -1.465 0.544 0.360 RESID 111 (L): -0.145 ----- -0.064 -1.073 -1.214 0.212 RESID 112 (Q): -0.591 ----- 0.902 -0.040 -0.895 -0.633 RESID 113 (E): 1.473 ----- -1.267 -0.950 -0.765 -0.069 RESID 114 (Q): -1.187 ----- -0.411 0.110 -2.001 -0.236 RESID 115 (I): -1.600 ----- 1.393 0.195 -0.455 -0.079 RESID 116 (G): 3.069 ----- 0.453 -0.052 ----- -0.032 RESID 117 (W): 0.777 ----- 0.743 2.816 -2.639 0.366 RESID 118 (M): -1.298 ----- -0.132 1.475 1.444 0.153 RESID 119 (T): -6.825 ----- -0.690 -1.051 0.047 0.018 RESID 120 (H): 2.371 ----- ----- -0.105 -3.001 -0.562 RESID 121 (N): -0.685 ----- -1.296 -2.448 0.623 -0.551 RESID 123 (P): ----- ----- 1.210 0.509 -0.449 ----- RESID 124 (I): 0.690 ----- 1.553 0.560 -1.131 -0.389 RESID 125 (P): ----- ----- -0.611 0.427 -2.042 ----- RESID 126 (V): -2.592 ----- -0.541 -0.568 -0.965 0.851 RESID 127 (G): -1.783 ----- -0.926 -0.548 ----- -0.777 RESID 128 (E): -0.223 ----- 0.770 -1.380 -0.982 0.024 RESID 129 (I): 1.573 ----- -1.365 1.496 0.595 -0.051 RESID 130 (Y): -2.924 ----- 0.907 -5.091 -1.953 -0.538 RESID 131 (K): -2.485 ----- -1.172 0.243 -1.076 0.102 RESID 132 (R): -0.751 ----- 0.193 0.128 -1.289 -0.399 RESID 133 (W): 2.659 ----- -0.533 -1.018 0.177 0.246 RESID 134 (I): -0.371 ----- -0.078 -0.838 -0.581 0.433 RESID 135 (I): 1.333 ----- 0.387 0.197 -1.073 0.607 RESID 136 (L): 2.638 ----- 1.401 -0.419 -0.861 -0.070 RESID 137 (G): 0.984 ----- -0.726 0.012 ----- 0.016 RESID 138 (L): -0.288 ----- 0.389 0.530 0.031 1.046 RESID 139 (N): -0.131 ----- 0.112 0.089 0.358 0.268 RESID 140 (K): -0.854 ----- -0.157 0.145 -0.782 -0.045 RESID 141 (I): 0.795 ----- 0.402 -0.625 -0.772 -0.069 RESID 142 (V): 0.294 ----- 1.261 -0.680 -0.301 0.140 RESID 143 (R): -2.049 ----- -0.066 -0.210 -0.571 -0.513 RESID 144 (M): -0.117 ----- 0.192 -0.324 -0.883 0.182 RESID 145 (Y): 2.689 ----- -0.135 0.496 -0.950 0.035 RESID 146 (S): 3.363 ----- ----- -0.091 -1.161 -0.559 RESID 147 (P): ----- ----- 0.988 0.759 -0.973 ----- RESID 148 (T): -0.347 ----- -0.295 -0.438 -0.389 0.136 RESID 149 (S): -4.784 ----- 2.670 -2.592 1.031 -0.571 RESID 150 (I): 1.008 ----- -0.353 -0.694 -0.899 0.150 RESID 151 (L): -2.779 ----- 0.147 -1.515 -1.174 -0.736 RESID 152 (D): 0.212 ----- 0.439 0.314 0.518 -0.589 RESID 153 (I): -1.030 ----- -0.948 -1.445 -1.721 0.003 RESID 154 (R): -2.341 ----- 0.709 -0.054 -1.040 0.292 RESID 155 (Q): 1.610 ----- 0.873 -0.808 -2.681 -0.017 RESID 156 (G): 3.357 ----- -1.383 1.251 ----- 0.767 RESID 157 (P): ----- ----- 0.104 0.568 -2.217 ----- RESID 158 (K): 0.033 ----- -0.143 -1.275 -1.184 0.314 RESID 159 (E): 3.307 ----- -0.151 -0.528 0.691 -0.620 RESID 160 (P): ----- ----- 0.592 -0.231 -0.575 ----- RESID 161 (F): 3.821 ----- -0.303 0.754 -1.347 0.286 RESID 162 (R): -1.060 ----- -0.040 0.288 -0.055 0.661 RESID 163 (D): -1.296 ----- 0.606 0.023 -1.485 -0.844 RESID 164 (Y): 2.920 ----- -1.805 -1.865 -0.887 -0.081 RESID 165 (V): 1.483 ----- -0.061 -0.921 -0.536 0.183 RESID 166 (D): -1.739 ----- 0.074 -0.165 0.312 -0.352 RESID 167 (R): -0.951 ----- 0.701 0.915 0.085 -0.126 RESID 168 (F): 4.228 ----- 0.122 -0.451 -0.380 0.425 RESID 169 (Y): -3.379 ----- 1.409 0.626 -2.065 -0.239 RESID 170 (K): 1.590 ----- 0.448 -0.551 -0.887 -0.218 RESID 171 (T): 0.333 ----- -0.590 -0.234 -0.953 -0.283 RESID 172 (L): 0.588 ----- -0.051 -0.558 -0.542 -0.203 RESID 173 (R): -2.218 ----- -0.047 -0.472 -0.665 -0.082 RESID 174 (A): 1.857 ----- 1.492 0.925 -1.271 0.134 RESID 175 (E): -0.989 ----- ----- 1.326 -1.486 0.532 RESID 176 (Q): ----- ----- 1.431 1.038 0.474 ----- RESID 177 (A): -2.745 ----- 1.751 1.365 -2.668 0.124 RESID 178 (S): -0.330 ----- -1.351 0.245 -0.747 -0.126 RESID 179 (Q): -1.252 ----- ----- -2.238 0.051 -0.456 RESID 182 (K): ----- ----- -1.906 ----- ----- ----- RESID 183 (N): 0.436 ----- -1.857 -3.233 -0.205 -0.005 RESID 184 (A): 1.334 ----- -0.861 -1.609 -0.302 0.442 RESID 185 (A): 1.047 ----- -0.390 -2.409 -0.926 0.312 RESID 186 (T): 1.444 ----- -0.803 -2.216 -0.422 0.060 RESID 187 (E): 2.199 ----- 0.396 0.428 -1.507 0.272 RESID 188 (T): 0.091 ----- 0.805 1.094 -1.933 -0.410 RESID 189 (L): -0.979 ----- -1.624 -1.141 -0.132 -0.228 RESID 190 (L): -0.884 ----- 2.348 -0.789 -0.562 -0.166 RESID 191 (V): 1.663 ----- -1.293 -0.328 -0.776 -0.084 RESID 192 (Q): -2.250 ----- 0.551 -0.649 -0.939 -0.604 RESID 193 (N): 0.689 ----- 0.919 -0.560 -1.563 -0.630 RESID 194 (A): 2.245 ----- -0.418 -0.693 -1.751 -0.309 RESID 195 (N): 1.936 ----- -2.315 -0.737 -2.422 0.741 RESID 196 (P): ----- ----- 0.821 0.054 -0.585 ----- RESID 197 (D): -0.921 ----- 0.492 0.303 -0.050 -0.990 RESID 198 (C): -2.937 ----- 0.467 1.371 -1.226 -0.649 RESID 199 (K): 1.215 ----- -0.338 0.892 -0.938 0.857 RESID 200 (T): 0.666 ----- -0.126 0.444 -0.120 -0.190 RESID 201 (I): 0.994 ----- 0.119 -0.003 -0.588 -0.343 RESID 202 (L): -1.201 ----- 1.709 -0.622 -0.450 -0.082 RESID 203 (K): 0.761 ----- 1.252 0.341 -1.835 -0.064 RESID 204 (A): -0.811 ----- 1.247 1.203 -1.832 -0.321 RESID 205 (L): -2.366 ----- 0.869 1.108 -1.693 0.130 RESID 206 (G): -2.996 ----- -3.037 -0.563 ----- -0.980 RESID 207 (P): ----- ----- 0.499 -0.900 -1.156 ----- RESID 208 (G): 3.001 ----- 0.978 0.469 ----- 0.370 RESID 209 (A): -1.777 ----- 0.291 -0.341 -0.875 -0.739 RESID 210 (T): -0.167 ----- -0.030 -1.012 0.301 0.778 RESID 211 (L): -1.796 ----- 0.596 -0.762 -1.640 0.091 RESID 212 (E): -0.817 ----- 0.839 0.061 -1.149 -0.343 RESID 213 (E): 1.644 ----- 1.014 -0.282 -0.908 0.098 RESID 214 (M): 1.270 ----- -0.909 0.026 -0.483 0.006 RESID 215 (M): -1.985 ----- 1.582 0.210 -0.256 0.256 RESID 216 (T): 1.632 ----- -0.471 -0.480 -0.295 0.270 RESID 217 (A): -1.251 ----- 1.104 -0.082 -0.456 -0.216 RESID 218 (C): -4.968 ----- 1.647 1.522 -0.632 -0.362 RESID 219 (Q): 1.106 ----- 0.209 0.591 -1.247 0.045 RESID 220 (G): -3.782 ----- 0.524 -0.501 ----- -0.140 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 196 Average Difference: 0.053 +/- 2.398 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 206 Average Difference: -0.084 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 214 Average Difference: 0.297 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 196 Average Difference: 0.893 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 196 Average Difference: 0.013 +/- 0.434 ppm ############################################################################ For conformer 85: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.983 4.808 RESID 2 (I): C 175.063 175.063 174.659 0.404 RESID 2 (I): CA 60.065 60.065 59.731 0.334 RESID 2 (I): CB 36.867 36.867 41.208 -4.341 RESID 2 (I): H 8.831 8.831 7.980 0.851 RESID 3 (V): N 123.354 123.354 123.760 -0.406 RESID 3 (V): C 173.617 173.617 173.905 -0.288 RESID 3 (V): CA 58.823 58.823 60.647 -1.824 RESID 3 (V): CB 34.329 34.329 36.485 -2.156 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.771 0.710 RESID 4 (Q): C 176.888 176.888 175.867 1.021 RESID 4 (Q): CA 54.550 54.550 54.427 0.123 RESID 4 (Q): CB 29.830 29.830 30.630 -0.800 RESID 4 (Q): H 8.296 8.296 8.555 -0.259 RESID 5 (N): N 124.947 124.947 123.947 1.000 RESID 5 (N): C 177.119 177.119 177.109 0.010 RESID 5 (N): CA 50.735 50.735 54.171 -3.436 RESID 5 (N): CB 38.044 38.044 38.981 -0.937 RESID 5 (N): H 8.826 8.826 8.790 0.036 RESID 6 (L): N 119.183 119.183 122.080 -2.897 RESID 6 (L): C 178.117 178.117 176.776 1.341 RESID 6 (L): CA 56.988 56.988 57.224 -0.236 RESID 6 (L): CB 40.486 40.486 41.920 -1.434 RESID 6 (L): H 8.105 8.105 8.572 -0.467 RESID 7 (Q): N 116.388 116.388 117.962 -1.574 RESID 7 (Q): C 176.227 176.227 176.304 -0.077 RESID 7 (Q): CA 55.791 55.791 55.562 0.229 RESID 7 (Q): CB 27.704 27.704 28.249 -0.545 RESID 7 (Q): H 7.501 7.501 7.958 -0.457 RESID 8 (G): N 108.183 108.183 107.546 0.637 RESID 8 (G): C 174.173 174.173 173.928 0.245 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.560 0.466 RESID 9 (Q): N 120.487 120.487 119.451 1.036 RESID 9 (Q): C 175.131 175.131 175.465 -0.334 RESID 9 (Q): CA 53.886 53.886 55.089 -1.203 RESID 9 (Q): CB 28.735 28.735 29.410 -0.675 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.749 -1.539 RESID 10 (M): C 175.932 175.932 175.985 -0.053 RESID 10 (M): CA 53.785 53.785 54.488 -0.703 RESID 10 (M): CB 30.347 30.347 31.060 -0.713 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.050 -3.634 RESID 11 (V): C 174.205 174.205 174.252 -0.047 RESID 11 (V): CA 59.235 59.235 58.951 0.284 RESID 11 (V): CB 34.596 34.596 36.227 -1.631 RESID 11 (V): H 9.040 9.040 8.992 0.048 RESID 12 (H): N 121.909 121.909 123.187 -1.278 RESID 12 (H): CA 56.870 56.870 56.115 0.755 RESID 12 (H): CB 31.668 31.668 30.742 0.926 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.964 -0.882 RESID 13 (Q): C 173.720 173.720 173.729 -0.009 RESID 13 (Q): CA 53.626 53.626 54.069 -0.443 RESID 13 (Q): CB 31.475 31.475 30.875 0.600 RESID 13 (Q): H 7.896 7.896 7.733 0.163 RESID 14 (A): N 125.781 125.781 128.714 -2.933 RESID 14 (A): C 178.131 178.131 178.012 0.119 RESID 14 (A): CA 51.739 51.739 52.282 -0.543 RESID 14 (A): CB 18.009 18.009 19.592 -1.583 RESID 14 (A): H 8.247 8.247 8.346 -0.099 RESID 15 (I): N 121.877 121.877 122.231 -0.354 RESID 15 (I): C 174.650 174.650 176.507 -1.857 RESID 15 (I): CA 61.603 61.603 61.846 -0.243 RESID 15 (I): CB 37.613 37.613 38.289 -0.676 RESID 15 (I): H 8.202 8.202 8.464 -0.262 RESID 16 (S): N 123.697 123.697 122.487 1.210 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.709 -0.873 RESID 16 (S): CB 63.057 63.057 64.242 -1.185 RESID 16 (S): H 8.384 8.384 8.406 -0.022 RESID 17 (P): C 178.827 178.827 178.208 0.619 RESID 17 (P): CA 64.869 64.869 65.252 -0.383 RESID 17 (P): CB 31.142 31.142 31.857 -0.715 RESID 18 (R): N 116.504 116.504 116.539 -0.035 RESID 18 (R): C 179.351 179.351 178.671 0.680 RESID 18 (R): CA 58.833 58.833 59.033 -0.200 RESID 18 (R): CB 28.926 28.926 29.525 -0.599 RESID 18 (R): H 7.897 7.897 7.645 0.252 RESID 19 (T): N 119.908 119.908 118.791 1.117 RESID 19 (T): C 175.817 175.817 176.561 -0.744 RESID 19 (T): CA 65.762 65.762 66.884 -1.122 RESID 19 (T): CB 67.762 67.762 68.474 -0.712 RESID 19 (T): H 7.618 7.618 7.390 0.228 RESID 20 (L): N 121.346 121.346 121.303 0.043 RESID 20 (L): C 178.591 178.591 178.876 -0.285 RESID 20 (L): CA 57.830 57.830 58.602 -0.772 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.416 -0.460 RESID 21 (N): N 116.331 116.331 117.607 -1.276 RESID 21 (N): C 177.526 177.526 177.638 -0.112 RESID 21 (N): CA 55.679 55.679 56.601 -0.922 RESID 21 (N): CB 37.657 37.657 38.207 -0.550 RESID 21 (N): H 8.517 8.517 8.339 0.178 RESID 22 (A): N 122.526 122.526 123.747 -1.221 RESID 22 (A): CA 54.428 54.428 55.120 -0.692 RESID 22 (A): CB 17.409 17.409 18.130 -0.721 RESID 22 (A): H 7.702 7.702 8.047 -0.345 RESID 23 (W): C 175.906 175.906 178.117 -2.211 RESID 23 (W): CA 58.122 58.122 60.217 -2.095 RESID 23 (W): CB 29.341 29.341 29.884 -0.543 RESID 24 (V): N 118.480 118.480 118.437 0.043 RESID 24 (V): C 178.306 178.306 177.896 0.410 RESID 24 (V): CA 66.097 66.097 66.092 0.005 RESID 24 (V): CB 30.675 30.675 31.230 -0.555 RESID 24 (V): H 8.221 8.221 8.141 0.080 RESID 25 (K): N 118.035 118.035 121.491 -3.456 RESID 25 (K): C 178.704 178.704 178.665 0.039 RESID 25 (K): CA 58.386 58.386 59.426 -1.040 RESID 25 (K): CB 30.792 30.792 32.330 -1.538 RESID 25 (K): H 7.698 7.698 7.526 0.172 RESID 26 (V): C 177.469 177.469 177.838 -0.369 RESID 26 (V): CA 65.601 65.601 66.794 -1.193 RESID 27 (V): N 120.533 120.533 118.900 1.633 RESID 27 (V): C 179.017 179.017 177.793 1.224 RESID 27 (V): CA 65.302 65.302 66.159 -0.857 RESID 27 (V): CB 29.846 29.846 30.776 -0.929 RESID 27 (V): H 7.246 7.246 7.400 -0.154 RESID 28 (E): N 119.999 119.999 119.002 0.997 RESID 28 (E): C 178.548 178.548 179.204 -0.656 RESID 28 (E): CA 58.829 58.829 59.349 -0.520 RESID 28 (E): CB 28.996 28.996 29.553 -0.557 RESID 28 (E): H 8.163 8.163 7.576 0.587 RESID 29 (E): N 116.358 116.358 118.523 -2.165 RESID 29 (E): C 178.425 178.425 178.813 -0.388 RESID 29 (E): CA 58.042 58.042 58.132 -0.090 RESID 29 (E): CB 29.953 29.953 30.315 -0.362 RESID 29 (E): H 8.002 8.002 8.047 -0.045 RESID 30 (K): N 115.943 115.943 120.075 -4.132 RESID 30 (K): C 176.723 176.723 175.787 0.936 RESID 30 (K): CA 54.979 54.979 54.088 0.891 RESID 30 (K): CB 31.428 31.428 29.899 1.529 RESID 30 (K): H 8.310 8.310 8.334 -0.024 RESID 31 (A): N 123.665 123.665 123.653 0.012 RESID 31 (A): C 174.015 174.015 177.170 -3.155 RESID 31 (A): CA 52.642 52.642 54.774 -2.132 RESID 31 (A): CB 16.588 16.588 18.464 -1.876 RESID 31 (A): H 7.781 7.781 7.416 0.365 RESID 32 (F): N 113.862 113.862 113.999 -0.137 RESID 32 (F): C 174.661 174.661 174.249 0.412 RESID 32 (F): CA 57.609 57.609 54.829 2.780 RESID 32 (F): CB 36.578 36.578 38.173 -1.595 RESID 32 (F): H 7.179 7.179 7.527 -0.348 RESID 33 (S): N 114.864 114.864 120.070 -5.206 RESID 33 (S): C 173.330 173.330 174.499 -1.169 RESID 33 (S): CA 56.575 56.575 56.921 -0.346 RESID 33 (S): CB 62.710 62.710 62.484 0.226 RESID 33 (S): H 7.105 7.105 7.476 -0.371 RESID 34 (P): C 178.587 178.587 178.399 0.188 RESID 34 (P): CA 65.758 65.758 65.428 0.330 RESID 34 (P): CB 30.853 30.853 31.869 -1.016 RESID 35 (E): N 116.240 116.240 115.742 0.498 RESID 35 (E): C 177.344 177.344 178.518 -1.174 RESID 35 (E): CA 58.325 58.325 58.989 -0.664 RESID 35 (E): CB 28.896 28.896 28.612 0.284 RESID 35 (E): H 8.506 8.506 8.773 -0.267 RESID 36 (V): N 117.206 117.206 119.750 -2.544 RESID 36 (V): C 176.812 176.812 177.979 -1.167 RESID 36 (V): CA 64.643 64.643 66.170 -1.527 RESID 36 (V): CB 30.708 30.708 31.258 -0.550 RESID 36 (V): H 8.179 8.179 8.025 0.154 RESID 37 (I): N 119.576 119.576 120.515 -0.939 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.269 0.025 RESID 37 (I): CB 34.031 34.031 35.459 -1.428 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 178.865 1.343 RESID 38 (P): CA 64.991 64.991 66.038 -1.047 RESID 38 (P): CB 29.647 29.647 31.408 -1.761 RESID 39 (M): N 116.413 116.413 117.185 -0.772 RESID 39 (M): C 177.328 177.328 178.426 -1.098 RESID 39 (M): CA 57.774 57.774 57.739 0.035 RESID 39 (M): CB 31.107 31.107 31.837 -0.730 RESID 39 (M): H 7.024 7.024 7.615 -0.591 RESID 40 (F): N 120.989 120.989 121.111 -0.122 RESID 40 (F): C 178.739 178.739 177.285 1.454 RESID 40 (F): CA 61.458 61.458 61.676 -0.218 RESID 40 (F): CB 37.571 37.571 38.819 -1.248 RESID 40 (F): H 8.736 8.736 8.879 -0.143 RESID 41 (S): N 114.834 114.834 114.606 0.228 RESID 41 (S): C 175.784 175.784 175.436 0.348 RESID 41 (S): CA 61.979 61.979 60.846 1.133 RESID 41 (S): H 8.329 8.329 8.009 0.320 RESID 42 (A): N 122.458 122.458 122.750 -0.292 RESID 42 (A): C 180.324 180.324 180.204 0.120 RESID 42 (A): CA 54.372 54.372 54.657 -0.285 RESID 42 (A): CB 17.418 17.418 18.876 -1.458 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.425 0.243 RESID 44 (S): C 174.789 174.789 174.238 0.551 RESID 44 (S): CA 57.032 57.032 57.087 -0.055 RESID 44 (S): CB 62.801 62.801 63.078 -0.277 RESID 44 (S): H 7.079 7.079 7.277 -0.198 RESID 45 (E): N 125.622 125.622 123.677 1.945 RESID 45 (E): C 178.227 178.227 177.667 0.560 RESID 45 (E): CA 57.752 57.752 57.549 0.203 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.191 -0.176 RESID 46 (G): N 115.828 115.828 112.308 3.520 RESID 46 (G): C 174.318 174.318 173.757 0.561 RESID 46 (G): CA 45.438 45.438 45.262 0.176 RESID 46 (G): H 9.212 9.212 8.577 0.635 RESID 47 (A): N 120.284 120.284 124.907 -4.623 RESID 47 (A): C 178.457 178.457 177.248 1.209 RESID 47 (A): CA 52.699 52.699 52.043 0.656 RESID 47 (A): CB 19.291 19.291 19.459 -0.168 RESID 47 (A): H 7.416 7.416 7.505 -0.089 RESID 48 (T): N 109.449 109.449 116.113 -6.664 RESID 48 (T): C 174.625 174.625 174.730 -0.105 RESID 48 (T): CA 59.499 59.499 60.185 -0.687 RESID 48 (T): CB 68.913 68.913 68.367 0.546 RESID 48 (T): H 8.718 8.718 8.089 0.629 RESID 49 (P): C 176.943 176.943 178.495 -1.552 RESID 49 (P): CA 66.751 66.751 66.321 0.430 RESID 49 (P): CB 29.736 29.736 31.670 -1.934 RESID 50 (Q): N 116.424 116.424 117.262 -0.838 RESID 50 (Q): C 178.919 178.919 178.009 0.910 RESID 50 (Q): CA 59.693 59.693 59.013 0.680 RESID 50 (Q): CB 28.084 28.084 28.014 0.070 RESID 50 (Q): H 8.342 8.342 8.301 0.041 RESID 51 (D): N 120.826 120.826 120.754 0.072 RESID 51 (D): C 178.224 178.224 179.034 -0.810 RESID 51 (D): CA 57.228 57.228 57.340 -0.112 RESID 51 (D): CB 40.617 40.617 40.475 0.142 RESID 51 (D): H 7.919 7.919 7.727 0.192 RESID 52 (L): N 120.317 120.317 119.892 0.425 RESID 52 (L): C 178.982 178.982 179.028 -0.046 RESID 52 (L): CA 57.690 57.690 58.049 -0.359 RESID 52 (L): CB 39.442 39.442 41.727 -2.285 RESID 52 (L): H 8.039 8.039 8.315 -0.276 RESID 53 (N): N 118.163 118.163 117.449 0.714 RESID 53 (N): C 178.149 178.149 177.632 0.517 RESID 53 (N): CA 56.040 56.040 56.166 -0.126 RESID 53 (N): CB 36.716 36.716 38.480 -1.764 RESID 53 (N): H 8.595 8.595 8.377 0.218 RESID 54 (T): N 120.183 120.183 118.018 2.165 RESID 54 (T): C 177.093 177.093 176.845 0.248 RESID 54 (T): CA 66.747 66.747 66.846 -0.099 RESID 54 (T): CB 67.605 67.605 68.805 -1.199 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.281 0.093 RESID 55 (M): C 179.477 179.477 179.384 0.093 RESID 55 (M): CA 59.922 59.922 59.543 0.379 RESID 55 (M): CB 32.091 32.091 32.526 -0.435 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.985 0.049 RESID 56 (L): C 178.977 178.977 179.091 -0.114 RESID 56 (L): CA 57.690 57.690 58.169 -0.479 RESID 56 (L): CB 40.223 40.223 41.408 -1.185 RESID 56 (L): H 8.525 8.525 8.053 0.472 RESID 57 (N): N 116.447 116.447 117.462 -1.015 RESID 57 (N): C 177.102 177.102 177.355 -0.253 RESID 57 (N): CA 54.773 54.773 56.326 -1.553 RESID 57 (N): CB 37.490 37.490 38.658 -1.168 RESID 57 (N): H 8.375 8.375 8.557 -0.182 RESID 58 (T): N 111.724 111.724 114.996 -3.272 RESID 58 (T): C 174.958 174.958 175.937 -0.979 RESID 58 (T): CA 63.653 63.653 65.284 -1.631 RESID 58 (T): CB 68.986 68.986 69.143 -0.157 RESID 58 (T): H 7.483 7.483 7.831 -0.348 RESID 59 (V): N 120.153 120.153 115.101 5.052 RESID 59 (V): C 175.994 175.994 177.000 -1.006 RESID 59 (V): CA 62.564 62.564 60.522 2.042 RESID 59 (V): CB 30.523 30.523 31.806 -1.283 RESID 59 (V): H 7.307 7.307 7.516 -0.209 RESID 60 (G): N 113.309 113.309 110.666 2.643 RESID 60 (G): C 174.472 174.472 175.313 -0.841 RESID 60 (G): CA 44.892 44.892 47.263 -2.370 RESID 60 (G): H 8.197 8.197 7.562 0.635 RESID 61 (G): N 108.981 108.981 108.448 0.533 RESID 61 (G): C 173.931 173.931 175.356 -1.425 RESID 61 (G): CA 44.938 44.938 46.013 -1.075 RESID 61 (G): H 8.205 8.205 8.389 -0.184 RESID 62 (H): N 119.423 119.423 121.877 -2.454 RESID 62 (H): CA 55.375 55.375 56.161 -0.786 RESID 62 (H): CB 28.338 28.338 27.640 0.699 RESID 62 (H): H 8.249 8.249 7.827 0.422 RESID 63 (Q): N 120.112 120.112 124.912 -4.800 RESID 63 (Q): C 178.619 178.619 177.463 1.156 RESID 63 (Q): CA 60.016 60.016 59.814 0.202 RESID 63 (Q): CB 27.470 27.470 28.967 -1.497 RESID 63 (Q): H 8.312 8.312 8.067 0.245 RESID 64 (A): N 122.070 122.070 121.832 0.238 RESID 64 (A): C 180.645 180.645 179.252 1.393 RESID 64 (A): CA 54.363 54.363 55.077 -0.714 RESID 64 (A): CB 16.830 16.830 18.094 -1.264 RESID 64 (A): H 8.646 8.646 8.397 0.249 RESID 65 (A): N 122.101 122.101 121.760 0.341 RESID 65 (A): C 179.165 179.165 179.236 -0.071 RESID 65 (A): CA 54.323 54.323 54.935 -0.612 RESID 65 (A): CB 17.403 17.403 18.399 -0.996 RESID 65 (A): H 7.938 7.938 8.235 -0.297 RESID 66 (M): N 115.922 115.922 118.936 -3.014 RESID 66 (M): C 179.437 179.437 178.041 1.396 RESID 66 (M): CA 56.210 56.210 59.002 -2.792 RESID 66 (M): CB 29.680 29.680 32.575 -2.895 RESID 66 (M): H 8.328 8.328 8.474 -0.146 RESID 67 (Q): N 120.598 120.598 119.327 1.271 RESID 67 (Q): C 178.374 178.374 178.184 0.190 RESID 67 (Q): CA 58.420 58.420 59.185 -0.765 RESID 67 (Q): CB 26.882 26.882 28.811 -1.929 RESID 67 (Q): H 8.174 8.174 8.228 -0.054 RESID 68 (M): N 119.693 119.693 118.680 1.013 RESID 68 (M): C 179.669 179.669 178.917 0.752 RESID 68 (M): CA 58.406 58.406 57.685 0.721 RESID 68 (M): CB 31.717 31.717 31.856 -0.139 RESID 68 (M): H 7.557 7.557 7.723 -0.166 RESID 69 (L): N 123.248 123.248 120.033 3.215 RESID 69 (L): C 178.454 178.454 178.925 -0.471 RESID 69 (L): CA 58.521 58.521 58.005 0.516 RESID 69 (L): CB 40.712 40.712 41.135 -0.423 RESID 69 (L): H 8.287 8.287 8.465 -0.178 RESID 70 (K): N 119.528 119.528 120.195 -0.667 RESID 70 (K): C 178.891 178.891 178.739 0.152 RESID 70 (K): CA 59.369 59.369 60.218 -0.849 RESID 70 (K): CB 30.800 30.800 32.256 -1.456 RESID 70 (K): H 8.306 8.306 8.345 -0.039 RESID 71 (E): N 119.059 119.059 117.746 1.313 RESID 71 (E): C 179.464 179.464 179.344 0.120 RESID 71 (E): CA 59.103 59.103 59.165 -0.062 RESID 71 (E): CB 28.395 28.395 29.195 -0.800 RESID 71 (E): H 8.163 8.163 7.925 0.238 RESID 72 (T): N 117.976 117.976 117.606 0.370 RESID 72 (T): C 175.916 175.916 176.440 -0.524 RESID 72 (T): CA 66.907 66.907 67.296 -0.390 RESID 72 (T): CB 68.163 68.163 68.733 -0.570 RESID 72 (T): H 7.794 7.794 7.715 0.079 RESID 73 (I): N 122.293 122.293 121.396 0.897 RESID 73 (I): C 176.844 176.844 177.595 -0.751 RESID 73 (I): CA 65.347 65.347 66.058 -0.711 RESID 73 (I): CB 37.020 37.020 37.897 -0.877 RESID 73 (I): H 8.260 8.260 8.507 -0.247 RESID 74 (N): N 116.956 116.956 117.627 -0.671 RESID 74 (N): C 178.642 178.642 177.412 1.230 RESID 74 (N): CA 55.588 55.588 56.539 -0.951 RESID 74 (N): CB 37.023 37.023 38.341 -1.318 RESID 74 (N): H 8.165 8.165 8.521 -0.356 RESID 75 (E): N 122.128 122.128 120.029 2.099 RESID 75 (E): C 179.549 179.549 178.733 0.816 RESID 75 (E): CA 58.896 58.896 59.537 -0.641 RESID 75 (E): CB 28.408 28.408 29.459 -1.051 RESID 75 (E): H 7.915 7.915 7.851 0.064 RESID 76 (E): N 120.857 120.857 118.750 2.107 RESID 76 (E): C 179.419 179.419 178.446 0.973 RESID 76 (E): CA 57.647 57.647 58.331 -0.684 RESID 76 (E): CB 26.078 26.078 28.376 -2.298 RESID 76 (E): H 8.090 8.090 8.092 -0.002 RESID 77 (A): N 124.318 124.318 121.289 3.029 RESID 77 (A): C 178.886 178.886 179.574 -0.688 RESID 77 (A): CA 54.437 54.437 54.867 -0.430 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.936 0.310 RESID 78 (A): N 119.667 119.667 120.157 -0.490 RESID 78 (A): C 181.374 181.374 180.231 1.143 RESID 78 (A): CA 54.261 54.261 54.658 -0.397 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.459 2.013 RESID 79 (E): C 178.435 178.435 178.333 0.102 RESID 79 (E): CA 58.099 58.099 58.982 -0.883 RESID 79 (E): CB 28.086 28.086 29.345 -1.259 RESID 79 (E): H 7.696 7.696 7.719 -0.023 RESID 80 (W): N 121.572 121.572 122.915 -1.343 RESID 80 (W): C 179.617 179.617 178.002 1.615 RESID 80 (W): CA 61.361 61.361 60.783 0.578 RESID 80 (W): CB 28.839 28.839 29.706 -0.867 RESID 80 (W): H 8.413 8.413 8.858 -0.445 RESID 81 (D): N 120.002 120.002 118.677 1.325 RESID 81 (D): C 178.558 178.558 178.393 0.165 RESID 81 (D): CA 57.136 57.136 56.911 0.225 RESID 81 (D): CB 38.951 38.951 40.384 -1.433 RESID 81 (D): H 8.161 8.161 8.174 -0.013 RESID 82 (R): N 121.010 121.010 118.682 2.328 RESID 82 (R): C 178.218 178.218 178.674 -0.456 RESID 82 (R): CA 58.773 58.773 58.261 0.511 RESID 82 (R): CB 29.605 29.605 30.035 -0.430 RESID 82 (R): H 7.766 7.766 7.399 0.367 RESID 83 (L): N 117.107 117.107 117.661 -0.554 RESID 83 (L): C 176.303 176.303 176.768 -0.465 RESID 83 (L): CA 54.728 54.728 56.461 -1.733 RESID 83 (L): CB 41.570 41.570 42.331 -0.761 RESID 83 (L): H 7.525 7.525 7.698 -0.173 RESID 84 (H): N 117.358 117.358 115.685 1.673 RESID 84 (H): CA 52.667 52.667 52.730 -0.063 RESID 84 (H): CB 26.492 26.492 28.809 -2.317 RESID 84 (H): H 7.603 7.603 7.736 -0.133 RESID 85 (P): C 177.121 177.121 176.670 0.451 RESID 85 (P): CA 62.693 62.693 62.463 0.230 RESID 85 (P): CB 30.970 30.970 32.261 -1.292 RESID 86 (V): N 121.059 121.059 120.027 1.032 RESID 86 (V): C 176.303 176.303 175.365 0.938 RESID 86 (V): CA 61.702 61.702 62.605 -0.903 RESID 86 (V): CB 31.957 31.957 32.204 -0.247 RESID 86 (V): H 8.126 8.126 8.252 -0.126 RESID 87 (H): N 125.415 125.415 125.460 -0.045 RESID 87 (H): CA 55.425 55.425 55.450 -0.025 RESID 87 (H): CB 29.192 29.192 30.784 -1.592 RESID 87 (H): H 8.746 8.746 8.415 0.331 RESID 88 (A): N 127.648 127.648 128.379 -0.731 RESID 88 (A): C 177.480 177.480 177.884 -0.404 RESID 88 (A): CA 51.855 51.855 52.551 -0.696 RESID 88 (A): CB 18.400 18.400 19.489 -1.089 RESID 88 (A): H 8.377 8.377 8.440 -0.063 RESID 89 (G): N 109.302 109.302 109.236 0.066 RESID 89 (G): C 171.236 171.236 172.980 -1.744 RESID 89 (G): CA 43.948 43.948 44.041 -0.093 RESID 89 (G): H 7.929 7.929 8.238 -0.309 RESID 90 (P): C 176.953 176.953 176.329 0.624 RESID 90 (P): CA 62.511 62.511 62.454 0.057 RESID 90 (P): CB 31.228 31.228 32.430 -1.202 RESID 91 (I): N 122.181 122.181 122.087 0.094 RESID 91 (I): C 175.776 175.776 176.128 -0.352 RESID 91 (I): CA 59.711 59.711 59.763 -0.052 RESID 91 (I): CB 37.679 37.679 37.864 -0.185 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.606 0.140 RESID 92 (A): C 175.049 175.049 176.948 -1.899 RESID 92 (A): CA 50.054 50.054 50.923 -0.869 RESID 92 (A): CB 17.059 17.059 18.503 -1.444 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.183 0.982 RESID 93 (P): CA 63.580 63.580 64.452 -0.872 RESID 93 (P): CB 30.598 30.598 31.845 -1.246 RESID 94 (G): N 112.275 112.275 103.690 8.585 RESID 94 (G): C 174.269 174.269 173.950 0.319 RESID 94 (G): CA 44.895 44.895 44.938 -0.043 RESID 94 (G): H 8.610 8.610 8.129 0.481 RESID 95 (Q): N 120.052 120.052 118.562 1.490 RESID 95 (Q): C 175.195 175.195 175.136 0.059 RESID 95 (Q): CA 54.175 54.175 54.379 -0.204 RESID 95 (Q): CB 28.925 28.925 31.505 -2.579 RESID 95 (Q): H 7.785 7.785 7.882 -0.097 RESID 96 (M): N 121.572 121.572 120.277 1.295 RESID 96 (M): C 176.072 176.072 175.443 0.629 RESID 96 (M): CA 54.297 54.297 54.262 0.035 RESID 96 (M): CB 33.491 33.491 35.164 -1.673 RESID 96 (M): H 8.414 8.414 8.402 0.012 RESID 97 (R): N 123.907 123.907 126.815 -2.908 RESID 97 (R): C 174.875 174.875 175.816 -0.941 RESID 97 (R): CA 54.851 54.851 56.547 -1.696 RESID 97 (R): CB 29.102 29.102 31.461 -2.359 RESID 97 (R): H 8.664 8.664 8.582 0.082 RESID 98 (E): N 123.482 123.482 125.072 -1.590 RESID 98 (E): C 174.698 174.698 175.155 -0.457 RESID 98 (E): CA 53.830 53.830 54.870 -1.040 RESID 98 (E): CB 28.870 28.870 29.738 -0.868 RESID 98 (E): H 8.642 8.642 8.734 -0.092 RESID 99 (P): C 177.311 177.311 176.442 0.869 RESID 99 (P): CA 62.255 62.255 62.047 0.208 RESID 100 (R): N 122.208 122.208 120.468 1.740 RESID 100 (R): C 178.541 178.541 178.545 -0.004 RESID 100 (R): CA 52.801 52.801 55.183 -2.382 RESID 100 (R): CB 29.642 29.642 31.779 -2.137 RESID 100 (R): H 9.697 9.697 8.579 1.118 RESID 101 (G): N 117.170 117.170 109.228 7.942 RESID 101 (G): C 176.082 176.082 176.091 -0.009 RESID 101 (G): CA 48.020 48.020 47.390 0.630 RESID 101 (G): H 11.573 11.573 9.207 2.366 RESID 102 (S): N 115.094 115.094 115.567 -0.473 RESID 102 (S): C 176.937 176.937 175.820 1.117 RESID 102 (S): CA 60.434 60.434 61.141 -0.707 RESID 102 (S): CB 61.273 61.273 62.276 -1.003 RESID 102 (S): H 9.196 9.196 8.418 0.778 RESID 103 (D): N 123.328 123.328 123.797 -0.469 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.045 -0.609 RESID 103 (D): CB 40.620 40.620 40.386 0.233 RESID 103 (D): H 7.310 7.310 7.353 -0.043 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.523 -3.803 RESID 104 (I): CA 65.307 65.307 64.015 1.292 RESID 104 (I): CB 35.733 35.733 37.452 -1.719 RESID 104 (I): H 7.372 7.372 7.462 -0.090 RESID 105 (A): N 112.554 112.554 118.254 -5.700 RESID 105 (A): C 177.247 177.247 177.573 -0.326 RESID 105 (A): CA 50.100 50.100 51.640 -1.540 RESID 105 (A): CB 17.583 17.583 19.131 -1.548 RESID 105 (A): H 6.904 6.904 7.556 -0.652 RESID 106 (G): N 102.538 102.538 106.866 -4.328 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.742 -0.815 RESID 106 (G): H 6.898 6.898 7.267 -0.369 RESID 107 (T): N 113.544 113.544 114.894 -1.350 RESID 107 (T): C 177.016 177.016 175.788 1.228 RESID 107 (T): CA 63.516 63.516 64.990 -1.474 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.928 0.235 RESID 108 (T): N 106.573 106.573 111.979 -5.406 RESID 108 (T): C 173.268 173.268 173.974 -0.706 RESID 108 (T): CA 60.605 60.605 61.746 -1.141 RESID 108 (T): CB 68.841 68.841 69.751 -0.910 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 116.144 -3.608 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.288 -3.587 RESID 109 (S): CB 65.895 65.895 64.688 1.207 RESID 109 (S): H 7.060 7.060 7.917 -0.857 RESID 110 (T): N 113.004 113.004 116.824 -3.820 RESID 110 (T): C 175.876 175.876 175.446 0.430 RESID 110 (T): CA 59.162 59.162 61.642 -2.480 RESID 110 (T): CB 70.769 70.769 70.220 0.549 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.725 -2.758 RESID 111 (L): C 178.174 178.174 178.192 -0.018 RESID 111 (L): CA 56.860 56.860 58.173 -1.313 RESID 111 (L): CB 39.984 39.984 41.515 -1.531 RESID 111 (L): H 8.741 8.741 8.600 0.141 RESID 112 (Q): N 116.024 116.024 117.828 -1.804 RESID 112 (Q): C 179.694 179.694 177.919 1.775 RESID 112 (Q): CA 59.104 59.104 59.690 -0.586 RESID 112 (Q): CB 26.831 26.831 27.738 -0.906 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.627 2.514 RESID 113 (E): C 177.759 177.759 179.050 -1.291 RESID 113 (E): CA 58.358 58.358 59.344 -0.986 RESID 113 (E): CB 28.283 28.283 28.666 -0.383 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.586 -1.388 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.372 0.211 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.198 -0.265 RESID 115 (I): N 118.448 118.448 120.045 -1.597 RESID 115 (I): C 179.560 179.560 178.154 1.406 RESID 115 (I): CA 65.155 65.155 64.966 0.189 RESID 115 (I): CB 37.279 37.279 37.737 -0.458 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.982 3.320 RESID 116 (G): C 176.050 176.050 176.770 -0.720 RESID 116 (G): CA 46.771 46.771 46.914 -0.143 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.460 -1.584 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.695 1.926 RESID 117 (W): CB 26.857 26.857 29.309 -2.452 RESID 117 (W): H 8.199 8.199 8.041 0.158 RESID 118 (M): N 116.528 116.528 117.686 -1.158 RESID 118 (M): C 177.384 177.384 177.268 0.116 RESID 118 (M): CA 59.275 59.275 58.837 0.438 RESID 118 (M): CB 33.959 33.959 33.055 0.904 RESID 118 (M): H 8.442 8.442 8.353 0.089 RESID 119 (T): N 105.036 105.036 109.375 -4.339 RESID 119 (T): C 173.698 173.698 174.462 -0.764 RESID 119 (T): CA 60.667 60.667 61.496 -0.829 RESID 119 (T): CB 69.513 69.513 69.628 -0.115 RESID 119 (T): H 7.840 7.840 7.847 -0.007 RESID 120 (H): N 123.828 123.828 123.736 0.092 RESID 120 (H): CA 56.865 56.865 57.164 -0.299 RESID 120 (H): CB 28.064 28.064 31.156 -3.092 RESID 120 (H): H 7.160 7.160 7.757 -0.597 RESID 121 (N): N 119.862 119.862 120.556 -0.694 RESID 121 (N): C 172.676 172.676 173.952 -1.276 RESID 121 (N): CA 48.832 48.832 51.234 -2.402 RESID 121 (N): CB 39.097 39.097 38.426 0.671 RESID 121 (N): H 7.310 7.310 7.745 -0.435 RESID 123 (P): C 177.534 177.534 176.300 1.234 RESID 123 (P): CA 63.741 63.741 63.255 0.486 RESID 123 (P): CB 31.775 31.775 32.222 -0.447 RESID 124 (I): N 122.925 122.925 122.361 0.564 RESID 124 (I): C 176.283 176.283 174.707 1.576 RESID 124 (I): CA 58.730 58.730 58.057 0.673 RESID 124 (I): CB 37.233 37.233 38.400 -1.167 RESID 124 (I): H 8.174 8.174 8.556 -0.382 RESID 125 (P): C 176.868 176.868 176.958 -0.090 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.044 -2.261 RESID 126 (V): N 116.272 116.272 119.087 -2.815 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.549 -0.180 RESID 126 (V): CB 29.835 29.835 30.665 -0.830 RESID 126 (V): H 8.968 8.968 8.047 0.921 RESID 127 (G): N 106.453 106.453 108.294 -1.841 RESID 127 (G): C 174.703 174.703 175.632 -0.929 RESID 127 (G): CA 46.759 46.759 47.249 -0.490 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.048 -0.389 RESID 128 (E): C 179.564 179.564 178.789 0.775 RESID 128 (E): CA 57.803 57.803 58.972 -1.169 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.573 -0.082 RESID 129 (I): N 121.519 121.519 120.076 1.443 RESID 129 (I): C 176.160 176.160 177.302 -1.142 RESID 129 (I): CA 64.796 64.796 64.944 -0.148 RESID 129 (I): CB 37.048 37.048 37.547 -0.499 RESID 129 (I): H 7.994 7.994 7.932 0.062 RESID 130 (Y): N 117.160 117.160 119.459 -2.299 RESID 130 (Y): C 178.253 178.253 177.082 1.171 RESID 130 (Y): CA 55.169 55.169 59.834 -4.665 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.627 -0.466 RESID 131 (K): N 116.788 116.788 119.496 -2.708 RESID 131 (K): C 177.725 177.725 178.564 -0.839 RESID 131 (K): CA 59.987 59.987 59.773 0.214 RESID 131 (K): CB 31.065 31.065 32.164 -1.099 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.651 -1.625 RESID 132 (R): C 179.174 179.174 178.744 0.430 RESID 132 (R): CA 59.443 59.443 59.573 -0.130 RESID 132 (R): CB 28.352 28.352 30.012 -1.659 RESID 132 (R): H 7.443 7.443 7.766 -0.323 RESID 133 (W): N 122.221 122.221 118.536 3.685 RESID 133 (W): C 178.412 178.412 178.931 -0.519 RESID 133 (W): CA 57.964 57.964 58.841 -0.877 RESID 133 (W): CB 28.473 28.473 28.587 -0.114 RESID 133 (W): H 7.838 7.838 7.533 0.305 RESID 134 (I): N 119.651 119.651 119.994 -0.343 RESID 134 (I): C 178.206 178.206 178.247 -0.041 RESID 134 (I): CA 64.967 64.967 65.768 -0.801 RESID 134 (I): CB 36.899 36.899 37.442 -0.543 RESID 134 (I): H 8.356 8.356 7.901 0.455 RESID 135 (I): N 121.563 121.563 120.003 1.560 RESID 135 (I): C 178.458 178.458 178.069 0.389 RESID 135 (I): CA 65.746 65.746 65.354 0.392 RESID 135 (I): CB 36.587 36.587 37.679 -1.092 RESID 135 (I): H 8.721 8.721 8.113 0.608 RESID 136 (L): N 122.910 122.910 120.900 2.010 RESID 136 (L): C 180.667 180.667 178.819 1.848 RESID 136 (L): CA 58.362 58.362 58.025 0.337 RESID 136 (L): CB 40.278 40.278 41.364 -1.086 RESID 136 (L): H 8.195 8.195 8.207 -0.012 RESID 137 (G): N 108.300 108.300 106.756 1.544 RESID 137 (G): C 175.559 175.559 176.109 -0.550 RESID 137 (G): CA 47.114 47.114 47.136 -0.022 RESID 137 (G): H 8.104 8.104 7.979 0.125 RESID 138 (L): N 123.101 123.101 122.531 0.570 RESID 138 (L): C 178.850 178.850 178.612 0.238 RESID 138 (L): CA 57.568 57.568 57.727 -0.159 RESID 138 (L): CB 40.986 40.986 41.574 -0.588 RESID 138 (L): H 9.333 9.333 8.312 1.021 RESID 139 (N): N 117.852 117.852 117.625 0.227 RESID 139 (N): C 177.742 177.742 177.313 0.429 RESID 139 (N): CA 56.533 56.533 56.490 0.043 RESID 139 (N): CB 38.540 38.540 38.328 0.213 RESID 139 (N): H 8.600 8.600 8.296 0.304 RESID 140 (K): N 119.693 119.693 120.495 -0.802 RESID 140 (K): C 178.941 178.941 178.984 -0.043 RESID 140 (K): CA 59.532 59.532 58.428 1.104 RESID 140 (K): CB 31.590 31.590 31.960 -0.370 RESID 140 (K): H 7.498 7.498 7.525 -0.027 RESID 141 (I): N 120.496 120.496 120.420 0.076 RESID 141 (I): C 178.242 178.242 177.400 0.842 RESID 141 (I): CA 64.715 64.715 65.479 -0.764 RESID 141 (I): CB 37.361 37.361 38.015 -0.654 RESID 141 (I): H 7.830 7.830 7.787 0.043 RESID 142 (V): N 118.907 118.907 120.937 -2.030 RESID 142 (V): C 178.837 178.837 177.521 1.316 RESID 142 (V): CA 65.073 65.073 65.886 -0.813 RESID 142 (V): CB 30.815 30.815 31.976 -1.161 RESID 142 (V): H 8.405 8.405 8.158 0.247 RESID 143 (R): N 118.053 118.053 116.475 1.578 RESID 143 (R): C 177.905 177.905 177.461 0.444 RESID 143 (R): CA 57.985 57.985 58.179 -0.194 RESID 143 (R): CB 29.022 29.022 30.247 -1.226 RESID 143 (R): H 7.497 7.497 7.878 -0.381 RESID 144 (M): N 117.938 117.938 116.445 1.493 RESID 144 (M): C 177.038 177.038 176.305 0.733 RESID 144 (M): CA 57.002 57.002 57.697 -0.695 RESID 144 (M): CB 31.937 31.937 33.589 -1.652 RESID 144 (M): H 7.794 7.794 7.413 0.381 RESID 145 (Y): N 117.996 117.996 114.530 3.466 RESID 145 (Y): C 175.823 175.823 175.121 0.702 RESID 145 (Y): CA 58.392 58.392 59.903 -1.510 RESID 145 (Y): CB 38.055 38.055 36.457 1.598 RESID 145 (Y): H 7.957 7.957 8.064 -0.107 RESID 146 (S): N 117.703 117.703 116.194 1.509 RESID 146 (S): CA 55.843 55.843 57.191 -1.348 RESID 146 (S): CB 62.819 62.819 64.549 -1.730 RESID 146 (S): H 7.816 7.816 8.036 -0.220 RESID 147 (P): C 177.307 177.307 175.934 1.373 RESID 147 (P): CA 62.982 62.982 62.952 0.030 RESID 147 (P): CB 31.105 31.105 32.521 -1.416 RESID 148 (T): N 114.189 114.189 110.103 4.086 RESID 148 (T): C 174.384 174.384 173.830 0.554 RESID 148 (T): CA 61.754 61.754 61.074 0.680 RESID 148 (T): CB 69.126 69.126 70.923 -1.797 RESID 148 (T): H 8.243 8.243 7.897 0.346 RESID 149 (S): N 118.039 118.039 115.778 2.261 RESID 149 (S): C 176.049 176.049 173.886 2.163 RESID 149 (S): CA 57.084 57.084 57.386 -0.302 RESID 149 (S): CB 63.773 63.773 64.614 -0.841 RESID 149 (S): H 8.209 8.209 8.489 -0.280 RESID 150 (I): N 123.218 123.218 116.512 6.706 RESID 150 (I): C 175.838 175.838 175.911 -0.073 RESID 150 (I): CA 61.409 61.409 60.550 0.859 RESID 150 (I): CB 37.304 37.304 37.971 -0.666 RESID 150 (I): H 8.462 8.462 7.795 0.667 RESID 151 (L): N 120.025 120.025 123.687 -3.662 RESID 151 (L): C 177.716 177.716 176.727 0.989 RESID 151 (L): CA 56.064 56.064 57.550 -1.486 RESID 151 (L): CB 40.557 40.557 41.459 -0.902 RESID 151 (L): H 7.571 7.571 7.945 -0.374 RESID 152 (D): N 116.908 116.908 113.435 3.473 RESID 152 (D): C 175.895 175.895 175.545 0.350 RESID 152 (D): CA 53.746 53.746 52.992 0.754 RESID 152 (D): CB 41.286 41.286 40.011 1.274 RESID 152 (D): H 7.630 7.630 8.397 -0.767 RESID 153 (I): N 122.319 122.319 123.904 -1.585 RESID 153 (I): C 173.853 173.853 174.828 -0.975 RESID 153 (I): CA 59.638 59.638 60.873 -1.235 RESID 153 (I): CB 34.747 34.747 35.858 -1.111 RESID 153 (I): H 7.403 7.403 7.264 0.139 RESID 154 (R): N 124.387 124.387 126.144 -1.757 RESID 154 (R): C 175.827 175.827 175.109 0.718 RESID 154 (R): CA 53.765 53.765 53.990 -0.226 RESID 154 (R): CB 31.680 31.680 32.734 -1.054 RESID 154 (R): H 8.139 8.139 7.898 0.241 RESID 155 (Q): N 127.249 127.249 125.533 1.716 RESID 155 (Q): C 177.138 177.138 176.277 0.861 RESID 155 (Q): CA 55.402 55.402 56.202 -0.800 RESID 155 (Q): CB 26.369 26.369 29.033 -2.664 RESID 155 (Q): H 7.672 7.672 7.680 -0.008 RESID 156 (G): N 116.938 116.938 113.551 3.387 RESID 156 (G): C 173.487 173.487 174.877 -1.390 RESID 156 (G): CA 44.636 44.636 43.375 1.261 RESID 156 (G): H 9.758 9.758 8.917 0.841 RESID 157 (P): C 177.032 177.032 177.527 -0.495 RESID 157 (P): CA 65.230 65.230 64.689 0.541 RESID 157 (P): CB 29.734 29.734 32.159 -2.425 RESID 158 (K): N 115.461 115.461 117.019 -1.558 RESID 158 (K): C 175.647 175.647 175.805 -0.158 RESID 158 (K): CA 53.583 53.583 55.264 -1.681 RESID 158 (K): CB 31.253 31.253 33.161 -1.908 RESID 158 (K): H 8.450 8.450 8.013 0.437 RESID 159 (E): N 126.095 126.095 121.440 4.655 RESID 159 (E): C 174.613 174.613 174.857 -0.244 RESID 159 (E): CA 53.043 53.043 53.673 -0.630 RESID 159 (E): CB 30.960 30.960 30.352 0.608 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.221 -0.240 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.886 3.401 RESID 161 (F): C 176.802 176.802 176.924 -0.122 RESID 161 (F): CA 62.535 62.535 62.390 0.145 RESID 161 (F): CB 38.448 38.448 39.759 -1.311 RESID 161 (F): H 9.394 9.394 9.168 0.226 RESID 162 (R): N 116.012 116.012 117.470 -1.458 RESID 162 (R): C 177.306 177.306 177.816 -0.510 RESID 162 (R): CA 59.309 59.309 59.100 0.209 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.971 8.971 8.280 0.691 RESID 163 (D): N 119.311 119.311 120.285 -0.974 RESID 163 (D): C 178.200 178.200 177.698 0.502 RESID 163 (D): CA 56.674 56.674 56.539 0.135 RESID 163 (D): CB 39.404 39.404 40.766 -1.362 RESID 163 (D): H 6.904 6.904 7.730 -0.826 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.616 -1.789 RESID 164 (Y): CA 59.022 59.022 60.889 -1.867 RESID 164 (Y): CB 37.334 37.334 38.218 -0.884 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.893 1.558 RESID 165 (V): C 177.809 177.809 177.709 0.100 RESID 165 (V): CA 65.890 65.890 66.808 -0.918 RESID 165 (V): CB 30.516 30.516 31.087 -0.571 RESID 165 (V): H 8.199 8.199 7.980 0.219 RESID 166 (D): N 117.911 117.911 119.449 -1.538 RESID 166 (D): C 178.810 178.810 178.608 0.202 RESID 166 (D): CA 57.211 57.211 57.397 -0.186 RESID 166 (D): CB 40.419 40.419 40.593 -0.173 RESID 166 (D): H 7.436 7.436 7.763 -0.327 RESID 167 (R): N 119.417 119.417 119.468 -0.051 RESID 167 (R): C 178.956 178.956 178.680 0.276 RESID 167 (R): CA 59.500 59.500 58.893 0.607 RESID 167 (R): CB 29.748 29.748 29.773 -0.025 RESID 167 (R): H 7.846 7.846 7.930 -0.084 RESID 168 (F): N 124.802 124.802 120.997 3.805 RESID 168 (F): C 177.173 177.173 177.297 -0.124 RESID 168 (F): CA 61.738 61.738 62.018 -0.280 RESID 168 (F): CB 38.397 38.397 38.806 -0.409 RESID 168 (F): H 8.937 8.937 8.475 0.462 RESID 169 (Y): N 116.773 116.773 119.521 -2.748 RESID 169 (Y): C 178.933 178.933 177.348 1.585 RESID 169 (Y): CA 62.795 62.795 61.832 0.963 RESID 169 (Y): CB 36.463 36.463 38.606 -2.143 RESID 169 (Y): H 8.588 8.588 8.727 -0.139 RESID 170 (K): N 121.137 121.137 119.606 1.531 RESID 170 (K): C 179.460 179.460 178.982 0.478 RESID 170 (K): CA 59.469 59.469 59.877 -0.408 RESID 170 (K): CB 31.416 31.416 32.324 -0.908 RESID 170 (K): H 8.188 8.188 8.352 -0.164 RESID 171 (T): N 117.164 117.164 116.306 0.858 RESID 171 (T): C 175.757 175.757 176.556 -0.799 RESID 171 (T): CA 65.985 65.985 66.115 -0.130 RESID 171 (T): CB 67.866 67.866 68.627 -0.761 RESID 171 (T): H 7.593 7.593 7.865 -0.272 RESID 172 (L): N 122.652 122.652 122.498 0.154 RESID 172 (L): C 178.272 178.272 177.935 0.337 RESID 172 (L): CA 57.093 57.093 57.521 -0.428 RESID 172 (L): CB 41.061 41.061 41.428 -0.367 RESID 172 (L): H 7.822 7.822 8.062 -0.240 RESID 173 (R): N 116.836 116.836 117.936 -1.100 RESID 173 (R): C 177.861 177.861 177.635 0.226 RESID 173 (R): CA 57.454 57.454 58.304 -0.850 RESID 173 (R): CB 28.836 28.836 29.759 -0.923 RESID 173 (R): H 7.868 7.868 7.908 -0.040 RESID 174 (A): N 122.072 122.072 119.007 3.065 RESID 174 (A): C 178.754 178.754 177.240 1.514 RESID 174 (A): CA 53.140 53.140 52.321 0.819 RESID 174 (A): CB 17.696 17.696 19.128 -1.433 RESID 174 (A): H 7.502 7.502 7.261 0.241 RESID 175 (E): N 118.608 118.608 119.526 -0.918 RESID 175 (E): CA 56.862 56.862 55.515 1.347 RESID 175 (E): CB 29.061 29.061 30.541 -1.480 RESID 175 (E): H 7.891 7.891 7.355 0.536 RESID 176 (Q): C 176.010 176.010 174.643 1.367 RESID 176 (Q): CA 55.871 55.871 54.865 1.006 RESID 176 (Q): CB 27.612 27.612 27.061 0.551 RESID 177 (A): N 123.211 123.211 125.308 -2.097 RESID 177 (A): C 177.935 177.935 175.831 2.104 RESID 177 (A): CA 52.492 52.492 50.826 1.666 RESID 177 (A): CB 18.267 18.267 21.300 -3.033 RESID 177 (A): H 7.910 7.910 7.770 0.140 RESID 178 (S): N 114.405 114.405 114.389 0.016 RESID 178 (S): C 174.829 174.829 176.514 -1.685 RESID 178 (S): CA 57.818 57.818 57.904 -0.086 RESID 178 (S): CB 63.324 63.324 64.398 -1.074 RESID 178 (S): H 8.050 8.050 8.393 -0.343 RESID 179 (Q): N 121.601 121.601 122.560 -0.959 RESID 179 (Q): CA 56.477 56.477 59.252 -2.775 RESID 179 (Q): CB 28.612 28.612 28.696 -0.084 RESID 179 (Q): H 8.387 8.387 8.963 -0.576 RESID 182 (K): C 177.038 177.038 178.850 -1.812 RESID 183 (N): N 119.440 119.440 118.909 0.531 RESID 183 (N): C 175.535 175.535 177.103 -1.568 RESID 183 (N): CA 53.510 53.510 56.069 -2.559 RESID 183 (N): CB 38.063 38.063 38.288 -0.225 RESID 183 (N): H 8.361 8.361 8.313 0.048 RESID 184 (A): N 123.874 123.874 122.126 1.748 RESID 184 (A): C 178.395 178.395 179.462 -1.067 RESID 184 (A): CA 53.252 53.252 55.098 -1.846 RESID 184 (A): CB 18.013 18.013 18.307 -0.294 RESID 184 (A): H 8.113 8.113 7.631 0.482 RESID 185 (A): N 122.374 122.374 121.259 1.115 RESID 185 (A): C 179.011 179.011 179.392 -0.381 RESID 185 (A): CA 52.991 52.991 55.594 -2.603 RESID 185 (A): CB 17.509 17.509 18.462 -0.953 RESID 185 (A): H 8.228 8.228 7.863 0.365 RESID 186 (T): N 114.868 114.868 111.384 3.484 RESID 186 (T): C 175.524 175.524 176.595 -1.071 RESID 186 (T): CA 64.805 64.805 65.899 -1.094 RESID 186 (T): CB 68.599 68.599 68.814 -0.215 RESID 186 (T): H 8.065 8.065 8.018 0.047 RESID 187 (E): N 120.429 120.429 121.042 -0.613 RESID 187 (E): C 177.966 177.966 177.779 0.187 RESID 187 (E): CA 59.121 59.121 58.600 0.521 RESID 187 (E): CB 28.388 28.388 30.295 -1.907 RESID 187 (E): H 8.501 8.501 8.156 0.345 RESID 188 (T): N 113.138 113.138 109.993 3.145 RESID 188 (T): C 176.432 176.432 175.877 0.555 RESID 188 (T): CA 64.518 64.518 63.385 1.133 RESID 188 (T): CB 68.412 68.412 70.457 -2.045 RESID 188 (T): H 7.655 7.655 8.187 -0.532 RESID 189 (L): N 123.675 123.675 124.838 -1.163 RESID 189 (L): C 177.464 177.464 177.736 -0.272 RESID 189 (L): CA 57.020 57.020 57.974 -0.954 RESID 189 (L): CB 41.061 41.061 41.770 -0.709 RESID 189 (L): H 7.774 7.774 7.785 -0.011 RESID 190 (L): N 119.986 119.986 119.364 0.622 RESID 190 (L): C 180.380 180.380 177.890 2.490 RESID 190 (L): CA 57.020 57.020 57.363 -0.343 RESID 190 (L): CB 40.622 40.622 41.234 -0.612 RESID 190 (L): H 7.555 7.555 7.638 -0.083 RESID 191 (V): N 117.204 117.204 114.648 2.556 RESID 191 (V): C 177.419 177.419 178.826 -1.407 RESID 191 (V): CA 65.633 65.633 65.392 0.241 RESID 191 (V): CB 30.956 30.956 31.709 -0.753 RESID 191 (V): H 7.362 7.362 7.449 -0.087 RESID 192 (Q): N 117.410 117.410 121.349 -3.939 RESID 192 (Q): C 177.688 177.688 177.715 -0.027 RESID 192 (Q): CA 58.390 58.390 58.573 -0.183 RESID 192 (Q): CB 27.993 27.993 28.633 -0.639 RESID 192 (Q): H 7.833 7.833 8.578 -0.745 RESID 193 (N): N 115.828 115.828 115.271 0.557 RESID 193 (N): C 174.885 174.885 173.975 0.910 RESID 193 (N): CA 52.412 52.412 52.791 -0.379 RESID 193 (N): CB 37.762 37.762 39.219 -1.457 RESID 193 (N): H 7.754 7.754 8.454 -0.700 RESID 194 (A): N 124.973 124.973 122.597 2.376 RESID 194 (A): C 175.707 175.707 176.799 -1.092 RESID 194 (A): CA 51.299 51.299 51.941 -0.642 RESID 194 (A): CB 17.899 17.899 19.633 -1.734 RESID 194 (A): H 7.223 7.223 7.478 -0.255 RESID 195 (N): N 119.681 119.681 119.725 -0.044 RESID 195 (N): C 172.979 172.979 175.367 -2.388 RESID 195 (N): CA 50.977 50.977 52.218 -1.241 RESID 195 (N): CB 34.826 34.826 37.654 -2.828 RESID 195 (N): H 8.998 8.998 8.234 0.764 RESID 196 (P): C 178.957 178.957 178.184 0.773 RESID 196 (P): CA 66.313 66.313 66.037 0.276 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.260 -0.288 RESID 197 (D): C 179.114 179.114 178.274 0.840 RESID 197 (D): CA 56.882 56.882 56.290 0.592 RESID 197 (D): CB 40.323 40.323 40.744 -0.421 RESID 197 (D): H 7.626 7.626 9.165 -1.539 RESID 198 (C): N 116.920 116.920 120.008 -3.088 RESID 198 (C): C 176.548 176.548 176.004 0.544 RESID 198 (C): CA 63.112 63.112 61.545 1.567 RESID 198 (C): CB 27.065 27.065 27.719 -0.654 RESID 198 (C): H 8.484 8.484 8.015 0.469 RESID 199 (K): N 122.047 122.047 121.161 0.886 RESID 199 (K): C 178.115 178.115 178.577 -0.462 RESID 199 (K): CA 60.964 60.964 60.109 0.855 RESID 199 (K): CB 31.374 31.374 32.386 -1.012 RESID 199 (K): H 9.403 9.403 8.598 0.805 RESID 200 (T): N 113.368 113.368 112.645 0.723 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.764 0.455 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.828 -0.586 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.424 -1.252 RESID 202 (L): C 180.658 180.658 178.973 1.685 RESID 202 (L): CA 57.088 57.088 57.715 -0.627 RESID 202 (L): CB 40.987 40.987 41.433 -0.446 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.416 0.948 RESID 203 (K): C 178.347 178.347 177.103 1.244 RESID 203 (K): CA 58.297 58.297 57.906 0.391 RESID 203 (K): CB 30.704 30.704 32.573 -1.869 RESID 203 (K): H 8.407 8.407 8.455 -0.048 RESID 204 (A): N 120.509 120.509 121.031 -0.522 RESID 204 (A): C 178.811 178.811 177.607 1.204 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.420 -0.344 RESID 205 (L): N 118.566 118.566 120.223 -1.657 RESID 205 (L): C 178.468 178.468 177.506 0.962 RESID 205 (L): CA 55.890 55.890 54.099 1.790 RESID 205 (L): CB 41.396 41.396 42.807 -1.411 RESID 205 (L): H 7.325 7.325 7.182 0.143 RESID 206 (G): N 104.977 104.977 107.509 -2.532 RESID 206 (G): C 171.732 171.732 175.023 -3.291 RESID 206 (G): CA 43.912 43.912 44.288 -0.376 RESID 206 (G): H 7.392 7.392 8.395 -1.003 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.918 -0.901 RESID 207 (P): CB 30.945 30.945 32.103 -1.159 RESID 208 (G): N 109.990 109.990 106.979 3.011 RESID 208 (G): C 174.548 174.548 173.576 0.972 RESID 208 (G): CA 44.911 44.911 44.444 0.467 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 123.992 -0.321 RESID 209 (A): C 177.737 177.737 177.136 0.601 RESID 209 (A): CA 52.003 52.003 52.606 -0.603 RESID 209 (A): CB 18.649 18.649 19.577 -0.928 RESID 209 (A): H 7.060 7.060 7.639 -0.579 RESID 210 (T): N 113.573 113.573 117.105 -3.532 RESID 210 (T): C 175.876 175.876 175.709 0.167 RESID 210 (T): CA 59.969 59.969 61.067 -1.098 RESID 210 (T): CB 70.921 70.921 70.161 0.760 RESID 210 (T): H 8.509 8.509 8.226 0.283 RESID 211 (L): N 122.818 122.818 125.782 -2.964 RESID 211 (L): C 179.156 179.156 178.378 0.778 RESID 211 (L): CA 57.717 57.717 58.355 -0.638 RESID 211 (L): CB 40.094 40.094 41.506 -1.412 RESID 211 (L): H 8.808 8.808 8.729 0.079 RESID 212 (E): N 117.954 117.954 118.408 -0.454 RESID 212 (E): C 179.562 179.562 179.007 0.555 RESID 212 (E): CA 59.912 59.912 60.092 -0.180 RESID 212 (E): CB 28.175 28.175 28.843 -0.668 RESID 212 (E): H 8.486 8.486 8.945 -0.460 RESID 213 (E): N 120.923 120.923 119.155 1.768 RESID 213 (E): C 180.145 180.145 179.219 0.926 RESID 213 (E): CA 59.008 59.008 59.350 -0.342 RESID 213 (E): CB 28.702 28.702 29.326 -0.625 RESID 213 (E): H 7.686 7.686 7.444 0.242 RESID 214 (M): N 120.367 120.367 119.097 1.270 RESID 214 (M): C 177.479 177.479 178.404 -0.925 RESID 214 (M): CA 59.799 59.799 59.762 0.037 RESID 214 (M): CB 32.189 32.189 32.681 -0.492 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.313 -2.048 RESID 215 (M): C 179.727 179.727 178.157 1.570 RESID 215 (M): CA 58.940 58.940 58.576 0.364 RESID 215 (M): CB 31.807 31.807 32.104 -0.297 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 114.939 2.126 RESID 216 (T): C 176.723 176.723 177.257 -0.534 RESID 216 (T): CA 66.075 66.075 66.566 -0.491 RESID 216 (T): CB 68.120 68.120 68.615 -0.495 RESID 216 (T): H 8.238 8.238 7.987 0.251 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.443 -0.015 RESID 217 (A): CB 18.026 18.026 18.526 -0.499 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.313 -4.995 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.885 2.060 RESID 218 (C): CB 27.627 27.627 28.192 -0.565 RESID 218 (C): H 7.318 7.318 7.662 -0.344 RESID 219 (Q): N 122.549 122.549 121.564 0.985 RESID 219 (Q): C 176.515 176.515 176.308 0.207 RESID 219 (Q): CA 57.863 57.863 57.307 0.556 RESID 219 (Q): CB 27.685 27.685 28.906 -1.221 RESID 219 (Q): H 7.437 7.437 7.429 0.008 RESID 220 (G): N 110.115 110.115 113.996 -3.881 RESID 220 (G): C 174.546 174.546 174.050 0.496 RESID 220 (G): CA 44.931 44.931 45.420 -0.489 RESID 220 (G): H 8.555 8.555 8.700 -0.145 N HA C CA CB H RESID 3 (V): -0.406 ----- -0.288 -1.824 -2.156 -0.108 RESID 4 (Q): 0.710 ----- 1.021 0.123 -0.800 -0.259 RESID 5 (N): 1.000 ----- 0.010 -3.436 -0.937 0.036 RESID 6 (L): -2.897 ----- 1.341 -0.236 -1.434 -0.467 RESID 7 (Q): -1.574 ----- -0.077 0.229 -0.545 -0.457 RESID 8 (G): 0.637 ----- 0.245 -0.062 ----- 0.466 RESID 9 (Q): 1.036 ----- -0.334 -1.203 -0.675 -0.184 RESID 10 (M): -1.539 ----- -0.053 -0.703 -0.713 -0.216 RESID 11 (V): -3.634 ----- -0.047 0.284 -1.631 0.048 RESID 12 (H): -1.278 ----- ----- 0.755 0.926 0.139 RESID 13 (Q): -0.882 ----- -0.009 -0.443 0.600 0.163 RESID 14 (A): -2.933 ----- 0.119 -0.543 -1.583 -0.099 RESID 15 (I): -0.354 ----- -1.857 -0.243 -0.676 -0.262 RESID 16 (S): 1.210 ----- -0.006 -0.873 -1.185 -0.022 RESID 17 (P): ----- ----- 0.619 -0.383 -0.715 ----- RESID 18 (R): -0.035 ----- 0.680 -0.200 -0.599 0.252 RESID 19 (T): 1.117 ----- -0.744 -1.122 -0.712 0.228 RESID 20 (L): 0.043 ----- -0.285 -0.772 -1.270 -0.460 RESID 21 (N): -1.276 ----- -0.112 -0.922 -0.550 0.178 RESID 22 (A): -1.221 ----- ----- -0.692 -0.721 -0.345 RESID 23 (W): ----- ----- -2.211 -2.095 -0.543 ----- RESID 24 (V): 0.043 ----- 0.410 0.005 -0.555 0.080 RESID 25 (K): -3.456 ----- 0.039 -1.040 -1.538 0.172 RESID 26 (V): ----- ----- -0.369 -1.193 ----- ----- RESID 27 (V): 1.633 ----- 1.224 -0.857 -0.929 -0.154 RESID 28 (E): 0.997 ----- -0.656 -0.520 -0.557 0.587 RESID 29 (E): -2.165 ----- -0.388 -0.090 -0.362 -0.045 RESID 30 (K): -4.132 ----- 0.936 0.891 1.529 -0.024 RESID 31 (A): 0.012 ----- -3.155 -2.132 -1.876 0.365 RESID 32 (F): -0.137 ----- 0.412 2.780 -1.595 -0.348 RESID 33 (S): -5.206 ----- -1.169 -0.346 0.226 -0.371 RESID 34 (P): ----- ----- 0.188 0.330 -1.016 ----- RESID 35 (E): 0.498 ----- -1.174 -0.664 0.284 -0.267 RESID 36 (V): -2.544 ----- -1.167 -1.527 -0.550 0.154 RESID 37 (I): -0.939 ----- 0.403 0.025 -1.428 -0.087 RESID 38 (P): ----- ----- 1.343 -1.047 -1.761 ----- RESID 39 (M): -0.772 ----- -1.098 0.035 -0.730 -0.591 RESID 40 (F): -0.122 ----- 1.454 -0.218 -1.248 -0.143 RESID 41 (S): 0.228 ----- 0.348 1.133 ----- 0.320 RESID 42 (A): -0.292 ----- 0.120 -0.285 -1.458 0.273 RESID 44 (S): 0.243 ----- 0.551 -0.055 -0.277 -0.198 RESID 45 (E): 1.945 ----- 0.560 0.203 -1.246 -0.176 RESID 46 (G): 3.520 ----- 0.561 0.176 ----- 0.635 RESID 47 (A): -4.623 ----- 1.209 0.656 -0.168 -0.089 RESID 48 (T): -6.664 ----- -0.105 -0.687 0.546 0.629 RESID 49 (P): ----- ----- -1.552 0.430 -1.934 ----- RESID 50 (Q): -0.838 ----- 0.910 0.680 0.070 0.041 RESID 51 (D): 0.072 ----- -0.810 -0.112 0.142 0.192 RESID 52 (L): 0.425 ----- -0.046 -0.359 -2.285 -0.276 RESID 53 (N): 0.714 ----- 0.517 -0.126 -1.764 0.218 RESID 54 (T): 2.165 ----- 0.248 -0.099 -1.199 0.361 RESID 55 (M): 0.093 ----- 0.093 0.379 -0.435 -0.077 RESID 56 (L): 0.049 ----- -0.114 -0.479 -1.185 0.472 RESID 57 (N): -1.015 ----- -0.253 -1.553 -1.168 -0.182 RESID 58 (T): -3.272 ----- -0.979 -1.631 -0.157 -0.348 RESID 59 (V): 5.052 ----- -1.006 2.042 -1.283 -0.209 RESID 60 (G): 2.643 ----- -0.841 -2.370 ----- 0.635 RESID 61 (G): 0.533 ----- -1.425 -1.075 ----- -0.184 RESID 62 (H): -2.454 ----- ----- -0.786 0.699 0.422 RESID 63 (Q): -4.800 ----- 1.156 0.202 -1.497 0.245 RESID 64 (A): 0.238 ----- 1.393 -0.714 -1.264 0.249 RESID 65 (A): 0.341 ----- -0.071 -0.612 -0.996 -0.297 RESID 66 (M): -3.014 ----- 1.396 -2.792 -2.895 -0.146 RESID 67 (Q): 1.271 ----- 0.190 -0.765 -1.929 -0.054 RESID 68 (M): 1.013 ----- 0.752 0.721 -0.139 -0.166 RESID 69 (L): 3.215 ----- -0.471 0.516 -0.423 -0.178 RESID 70 (K): -0.667 ----- 0.152 -0.849 -1.456 -0.039 RESID 71 (E): 1.313 ----- 0.120 -0.062 -0.800 0.238 RESID 72 (T): 0.370 ----- -0.524 -0.390 -0.570 0.079 RESID 73 (I): 0.897 ----- -0.751 -0.711 -0.877 -0.247 RESID 74 (N): -0.671 ----- 1.230 -0.951 -1.318 -0.356 RESID 75 (E): 2.099 ----- 0.816 -0.641 -1.051 0.064 RESID 76 (E): 2.107 ----- 0.973 -0.684 -2.298 -0.002 RESID 77 (A): 3.029 ----- -0.688 -0.430 -1.337 0.310 RESID 78 (A): -0.490 ----- 1.143 -0.397 -1.472 -0.236 RESID 79 (E): 2.013 ----- 0.102 -0.883 -1.259 -0.023 RESID 80 (W): -1.343 ----- 1.615 0.578 -0.867 -0.445 RESID 81 (D): 1.325 ----- 0.165 0.225 -1.433 -0.013 RESID 82 (R): 2.328 ----- -0.456 0.511 -0.430 0.367 RESID 83 (L): -0.554 ----- -0.465 -1.733 -0.761 -0.173 RESID 84 (H): 1.673 ----- ----- -0.063 -2.317 -0.133 RESID 85 (P): ----- ----- 0.451 0.230 -1.292 ----- RESID 86 (V): 1.032 ----- 0.938 -0.903 -0.247 -0.126 RESID 87 (H): -0.045 ----- ----- -0.025 -1.592 0.331 RESID 88 (A): -0.731 ----- -0.404 -0.696 -1.089 -0.063 RESID 89 (G): 0.066 ----- -1.744 -0.093 ----- -0.309 RESID 90 (P): ----- ----- 0.624 0.057 -1.202 ----- RESID 91 (I): 0.094 ----- -0.352 -0.052 -0.185 0.041 RESID 92 (A): 0.140 ----- -1.899 -0.869 -1.444 -0.102 RESID 93 (P): ----- ----- 0.982 -0.872 -1.246 ----- RESID 94 (G): 8.585 ----- 0.319 -0.043 ----- 0.481 RESID 95 (Q): 1.490 ----- 0.059 -0.204 -2.579 -0.097 RESID 96 (M): 1.295 ----- 0.629 0.035 -1.673 0.012 RESID 97 (R): -2.908 ----- -0.941 -1.696 -2.359 0.082 RESID 98 (E): -1.590 ----- -0.457 -1.040 -0.868 -0.092 RESID 99 (P): ----- ----- 0.869 0.208 ----- ----- RESID 100 (R): 1.740 ----- -0.004 -2.382 -2.137 1.118 RESID 101 (G): 7.942 ----- -0.009 0.630 ----- 2.366 RESID 102 (S): -0.473 ----- 1.117 -0.707 -1.003 0.778 RESID 103 (D): -0.469 ----- 1.714 -0.609 0.233 -0.043 RESID 104 (I): 7.074 ----- -3.803 1.292 -1.719 -0.090 RESID 105 (A): -5.700 ----- -0.326 -1.540 -1.548 -0.652 RESID 106 (G): -4.328 ----- -1.768 -0.815 ----- -0.369 RESID 107 (T): -1.350 ----- 1.228 -1.474 -0.744 0.235 RESID 108 (T): -5.406 ----- -0.706 -1.141 -0.910 -0.518 RESID 109 (S): -3.608 ----- 0.912 -3.587 1.207 -0.857 RESID 110 (T): -3.820 ----- 0.430 -2.480 0.549 0.458 RESID 111 (L): -2.758 ----- -0.018 -1.313 -1.531 0.141 RESID 112 (Q): -1.804 ----- 1.775 -0.586 -0.906 -0.644 RESID 113 (E): 2.514 ----- -1.291 -0.986 -0.383 -0.880 RESID 114 (Q): -1.388 ----- -0.535 0.211 -1.974 -0.265 RESID 115 (I): -1.597 ----- 1.406 0.189 -0.458 -0.070 RESID 116 (G): 3.320 ----- -0.720 -0.143 ----- -0.123 RESID 117 (W): -1.584 ----- 0.698 1.926 -2.452 0.158 RESID 118 (M): -1.158 ----- 0.116 0.438 0.904 0.089 RESID 119 (T): -4.339 ----- -0.764 -0.829 -0.115 -0.007 RESID 120 (H): 0.092 ----- ----- -0.299 -3.092 -0.597 RESID 121 (N): -0.694 ----- -1.276 -2.402 0.671 -0.435 RESID 123 (P): ----- ----- 1.234 0.486 -0.447 ----- RESID 124 (I): 0.564 ----- 1.576 0.673 -1.167 -0.382 RESID 125 (P): ----- ----- -0.090 0.382 -2.261 ----- RESID 126 (V): -2.815 ----- -0.636 -0.180 -0.830 0.921 RESID 127 (G): -1.841 ----- -0.929 -0.490 ----- -0.709 RESID 128 (E): -0.389 ----- 0.775 -1.169 -1.053 -0.082 RESID 129 (I): 1.443 ----- -1.142 -0.148 -0.499 0.062 RESID 130 (Y): -2.299 ----- 1.171 -4.665 -1.962 -0.466 RESID 131 (K): -2.708 ----- -0.839 0.214 -1.099 0.075 RESID 132 (R): -1.625 ----- 0.430 -0.130 -1.659 -0.323 RESID 133 (W): 3.685 ----- -0.519 -0.877 -0.114 0.305 RESID 134 (I): -0.343 ----- -0.041 -0.801 -0.543 0.455 RESID 135 (I): 1.560 ----- 0.389 0.392 -1.092 0.608 RESID 136 (L): 2.010 ----- 1.848 0.337 -1.086 -0.012 RESID 137 (G): 1.544 ----- -0.550 -0.022 ----- 0.125 RESID 138 (L): 0.570 ----- 0.238 -0.159 -0.588 1.021 RESID 139 (N): 0.227 ----- 0.429 0.043 0.213 0.304 RESID 140 (K): -0.802 ----- -0.043 1.104 -0.370 -0.027 RESID 141 (I): 0.076 ----- 0.842 -0.764 -0.654 0.043 RESID 142 (V): -2.030 ----- 1.316 -0.813 -1.161 0.247 RESID 143 (R): 1.578 ----- 0.444 -0.194 -1.226 -0.381 RESID 144 (M): 1.493 ----- 0.733 -0.695 -1.652 0.381 RESID 145 (Y): 3.466 ----- 0.702 -1.510 1.598 -0.107 RESID 146 (S): 1.509 ----- ----- -1.348 -1.730 -0.220 RESID 147 (P): ----- ----- 1.373 0.030 -1.416 ----- RESID 148 (T): 4.086 ----- 0.554 0.680 -1.797 0.346 RESID 149 (S): 2.261 ----- 2.163 -0.302 -0.841 -0.280 RESID 150 (I): 6.706 ----- -0.073 0.859 -0.666 0.667 RESID 151 (L): -3.662 ----- 0.989 -1.486 -0.902 -0.374 RESID 152 (D): 3.473 ----- 0.350 0.754 1.274 -0.767 RESID 153 (I): -1.585 ----- -0.975 -1.235 -1.111 0.139 RESID 154 (R): -1.757 ----- 0.718 -0.226 -1.054 0.241 RESID 155 (Q): 1.716 ----- 0.861 -0.800 -2.664 -0.008 RESID 156 (G): 3.387 ----- -1.390 1.261 ----- 0.841 RESID 157 (P): ----- ----- -0.495 0.541 -2.425 ----- RESID 158 (K): -1.558 ----- -0.158 -1.681 -1.908 0.437 RESID 159 (E): 4.655 ----- -0.244 -0.630 0.608 -0.620 RESID 160 (P): ----- ----- 0.597 -0.240 -0.571 ----- RESID 161 (F): 3.401 ----- -0.122 0.145 -1.311 0.226 RESID 162 (R): -1.458 ----- -0.510 0.209 -0.035 0.691 RESID 163 (D): -0.974 ----- 0.502 0.135 -1.362 -0.826 RESID 164 (Y): 2.935 ----- -1.789 -1.867 -0.884 -0.079 RESID 165 (V): 1.558 ----- 0.100 -0.918 -0.571 0.219 RESID 166 (D): -1.538 ----- 0.202 -0.186 -0.173 -0.327 RESID 167 (R): -0.051 ----- 0.276 0.607 -0.025 -0.084 RESID 168 (F): 3.805 ----- -0.124 -0.280 -0.409 0.462 RESID 169 (Y): -2.748 ----- 1.585 0.963 -2.143 -0.139 RESID 170 (K): 1.531 ----- 0.478 -0.408 -0.908 -0.164 RESID 171 (T): 0.858 ----- -0.799 -0.130 -0.761 -0.272 RESID 172 (L): 0.154 ----- 0.337 -0.428 -0.367 -0.240 RESID 173 (R): -1.100 ----- 0.226 -0.850 -0.923 -0.040 RESID 174 (A): 3.065 ----- 1.514 0.819 -1.433 0.241 RESID 175 (E): -0.918 ----- ----- 1.347 -1.480 0.536 RESID 176 (Q): ----- ----- 1.367 1.006 0.551 ----- RESID 177 (A): -2.097 ----- 2.104 1.666 -3.033 0.140 RESID 178 (S): 0.016 ----- -1.685 -0.086 -1.074 -0.343 RESID 179 (Q): -0.959 ----- ----- -2.775 -0.084 -0.576 RESID 182 (K): ----- ----- -1.812 ----- ----- ----- RESID 183 (N): 0.531 ----- -1.568 -2.559 -0.225 0.048 RESID 184 (A): 1.748 ----- -1.067 -1.846 -0.294 0.482 RESID 185 (A): 1.115 ----- -0.381 -2.603 -0.953 0.365 RESID 186 (T): 3.484 ----- -1.071 -1.094 -0.215 0.047 RESID 187 (E): -0.613 ----- 0.187 0.521 -1.907 0.345 RESID 188 (T): 3.145 ----- 0.555 1.133 -2.045 -0.532 RESID 189 (L): -1.163 ----- -0.272 -0.954 -0.709 -0.011 RESID 190 (L): 0.622 ----- 2.490 -0.343 -0.612 -0.083 RESID 191 (V): 2.556 ----- -1.407 0.241 -0.753 -0.087 RESID 192 (Q): -3.939 ----- -0.027 -0.183 -0.639 -0.745 RESID 193 (N): 0.557 ----- 0.910 -0.379 -1.457 -0.700 RESID 194 (A): 2.376 ----- -1.092 -0.642 -1.734 -0.255 RESID 195 (N): -0.044 ----- -2.388 -1.241 -2.828 0.764 RESID 196 (P): ----- ----- 0.773 0.276 -0.611 ----- RESID 197 (D): -0.288 ----- 0.840 0.592 -0.421 -1.539 RESID 198 (C): -3.088 ----- 0.544 1.567 -0.654 0.469 RESID 199 (K): 0.886 ----- -0.462 0.855 -1.012 0.805 RESID 200 (T): 0.723 ----- -0.140 0.455 -0.108 -0.188 RESID 201 (I): 0.996 ----- 0.119 -0.003 -0.586 -0.341 RESID 202 (L): -1.252 ----- 1.685 -0.627 -0.446 -0.082 RESID 203 (K): 0.948 ----- 1.244 0.391 -1.869 -0.048 RESID 204 (A): -0.522 ----- 1.204 1.149 -1.832 -0.344 RESID 205 (L): -1.657 ----- 0.962 1.790 -1.411 0.143 RESID 206 (G): -2.532 ----- -3.291 -0.376 ----- -1.003 RESID 207 (P): ----- ----- 0.508 -0.901 -1.159 ----- RESID 208 (G): 3.011 ----- 0.972 0.467 ----- 0.371 RESID 209 (A): -0.321 ----- 0.601 -0.603 -0.928 -0.579 RESID 210 (T): -3.532 ----- 0.167 -1.098 0.760 0.283 RESID 211 (L): -2.964 ----- 0.778 -0.638 -1.412 0.079 RESID 212 (E): -0.454 ----- 0.555 -0.180 -0.668 -0.460 RESID 213 (E): 1.768 ----- 0.926 -0.342 -0.625 0.242 RESID 214 (M): 1.270 ----- -0.925 0.037 -0.492 0.003 RESID 215 (M): -2.048 ----- 1.570 0.364 -0.297 0.277 RESID 216 (T): 2.126 ----- -0.534 -0.491 -0.495 0.251 RESID 217 (A): -1.281 ----- 0.991 -0.015 -0.499 -0.276 RESID 218 (C): -4.995 ----- 1.514 2.060 -0.565 -0.344 RESID 219 (Q): 0.985 ----- 0.207 0.556 -1.221 0.008 RESID 220 (G): -3.881 ----- 0.496 -0.489 ----- -0.145 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 196 Average Difference: 0.008 +/- 2.467 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 206 Average Difference: -0.089 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 214 Average Difference: 0.350 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 196 Average Difference: 0.940 +/- 0.876 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 196 Average Difference: 0.003 +/- 0.430 ppm ############################################################################ For conformer 86: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.986 4.805 RESID 2 (I): C 175.063 175.063 174.661 0.402 RESID 2 (I): CA 60.065 60.065 59.730 0.334 RESID 2 (I): CB 36.867 36.867 41.204 -4.337 RESID 2 (I): H 8.831 8.831 7.980 0.851 RESID 3 (V): N 123.354 123.354 123.768 -0.414 RESID 3 (V): C 173.617 173.617 173.900 -0.283 RESID 3 (V): CA 58.823 58.823 60.647 -1.824 RESID 3 (V): CB 34.329 34.329 36.480 -2.151 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.728 0.753 RESID 4 (Q): C 176.888 176.888 175.888 1.000 RESID 4 (Q): CA 54.550 54.550 54.427 0.123 RESID 4 (Q): CB 29.830 29.830 30.646 -0.816 RESID 4 (Q): H 8.296 8.296 8.558 -0.262 RESID 5 (N): N 124.947 124.947 123.949 0.998 RESID 5 (N): C 177.119 177.119 177.110 0.009 RESID 5 (N): CA 50.735 50.735 54.161 -3.426 RESID 5 (N): CB 38.044 38.044 38.956 -0.912 RESID 5 (N): H 8.826 8.826 8.789 0.037 RESID 6 (L): N 119.183 119.183 121.987 -2.804 RESID 6 (L): C 178.117 178.117 176.810 1.307 RESID 6 (L): CA 56.988 56.988 57.217 -0.229 RESID 6 (L): CB 40.486 40.486 41.904 -1.419 RESID 6 (L): H 8.105 8.105 8.559 -0.454 RESID 7 (Q): N 116.388 116.388 117.960 -1.572 RESID 7 (Q): C 176.227 176.227 176.266 -0.039 RESID 7 (Q): CA 55.791 55.791 55.582 0.209 RESID 7 (Q): CB 27.704 27.704 28.447 -0.743 RESID 7 (Q): H 7.501 7.501 7.965 -0.465 RESID 8 (G): N 108.183 108.183 107.624 0.559 RESID 8 (G): C 174.173 174.173 173.900 0.273 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.578 0.448 RESID 9 (Q): N 120.487 120.487 119.460 1.027 RESID 9 (Q): C 175.131 175.131 175.458 -0.327 RESID 9 (Q): CA 53.886 53.886 55.095 -1.209 RESID 9 (Q): CB 28.735 28.735 29.407 -0.672 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.736 -1.526 RESID 10 (M): C 175.932 175.932 175.988 -0.056 RESID 10 (M): CA 53.785 53.785 54.445 -0.660 RESID 10 (M): CB 30.347 30.347 31.044 -0.697 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 124.038 -3.622 RESID 11 (V): C 174.205 174.205 174.251 -0.046 RESID 11 (V): CA 59.235 59.235 58.952 0.283 RESID 11 (V): CB 34.596 34.596 36.232 -1.636 RESID 11 (V): H 9.040 9.040 8.994 0.046 RESID 12 (H): N 121.909 121.909 123.191 -1.282 RESID 12 (H): CA 56.870 56.870 56.088 0.782 RESID 12 (H): CB 31.668 31.668 30.743 0.925 RESID 12 (H): H 8.642 8.642 8.501 0.141 RESID 13 (Q): N 126.082 126.082 126.978 -0.896 RESID 13 (Q): C 173.720 173.720 173.719 0.001 RESID 13 (Q): CA 53.626 53.626 54.061 -0.435 RESID 13 (Q): CB 31.475 31.475 30.871 0.604 RESID 13 (Q): H 7.896 7.896 7.724 0.172 RESID 14 (A): N 125.781 125.781 128.703 -2.922 RESID 14 (A): C 178.131 178.131 178.009 0.122 RESID 14 (A): CA 51.739 51.739 52.279 -0.540 RESID 14 (A): CB 18.009 18.009 19.594 -1.585 RESID 14 (A): H 8.247 8.247 8.343 -0.096 RESID 15 (I): N 121.877 121.877 122.219 -0.342 RESID 15 (I): C 174.650 174.650 176.511 -1.861 RESID 15 (I): CA 61.603 61.603 61.855 -0.252 RESID 15 (I): CB 37.613 37.613 38.287 -0.674 RESID 15 (I): H 8.202 8.202 8.462 -0.260 RESID 16 (S): N 123.697 123.697 122.479 1.218 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.701 -0.865 RESID 16 (S): CB 63.057 63.057 64.238 -1.181 RESID 16 (S): H 8.384 8.384 8.405 -0.021 RESID 17 (P): C 178.827 178.827 178.259 0.568 RESID 17 (P): CA 64.869 64.869 65.259 -0.390 RESID 17 (P): CB 31.142 31.142 31.843 -0.701 RESID 18 (R): N 116.504 116.504 116.591 -0.087 RESID 18 (R): C 179.351 179.351 178.611 0.740 RESID 18 (R): CA 58.833 58.833 58.939 -0.106 RESID 18 (R): CB 28.926 28.926 29.552 -0.626 RESID 18 (R): H 7.897 7.897 7.651 0.246 RESID 19 (T): N 119.908 119.908 118.720 1.188 RESID 19 (T): C 175.817 175.817 176.586 -0.769 RESID 19 (T): CA 65.762 65.762 66.904 -1.142 RESID 19 (T): CB 67.762 67.762 68.488 -0.726 RESID 19 (T): H 7.618 7.618 7.389 0.229 RESID 20 (L): N 121.346 121.346 121.312 0.034 RESID 20 (L): C 178.591 178.591 178.877 -0.286 RESID 20 (L): CA 57.830 57.830 58.601 -0.771 RESID 20 (L): CB 40.426 40.426 41.694 -1.268 RESID 20 (L): H 7.956 7.956 8.412 -0.456 RESID 21 (N): N 116.331 116.331 117.593 -1.262 RESID 21 (N): C 177.526 177.526 177.629 -0.103 RESID 21 (N): CA 55.679 55.679 56.613 -0.934 RESID 21 (N): CB 37.657 37.657 38.202 -0.545 RESID 21 (N): H 8.517 8.517 8.332 0.185 RESID 22 (A): N 122.526 122.526 123.737 -1.211 RESID 22 (A): CA 54.428 54.428 55.115 -0.687 RESID 22 (A): CB 17.409 17.409 18.127 -0.718 RESID 22 (A): H 7.702 7.702 8.039 -0.337 RESID 23 (W): C 175.906 175.906 178.108 -2.202 RESID 23 (W): CA 58.122 58.122 60.200 -2.078 RESID 23 (W): CB 29.341 29.341 29.892 -0.551 RESID 24 (V): N 118.480 118.480 118.381 0.099 RESID 24 (V): C 178.306 178.306 177.873 0.433 RESID 24 (V): CA 66.097 66.097 66.067 0.030 RESID 24 (V): CB 30.675 30.675 31.220 -0.545 RESID 24 (V): H 8.221 8.221 8.132 0.089 RESID 25 (K): N 118.035 118.035 121.497 -3.462 RESID 25 (K): C 178.704 178.704 178.646 0.058 RESID 25 (K): CA 58.386 58.386 59.413 -1.027 RESID 25 (K): CB 30.792 30.792 32.324 -1.532 RESID 25 (K): H 7.698 7.698 7.519 0.179 RESID 26 (V): C 177.469 177.469 177.790 -0.321 RESID 26 (V): CA 65.601 65.601 66.795 -1.194 RESID 27 (V): N 120.533 120.533 118.874 1.659 RESID 27 (V): C 179.017 179.017 177.762 1.255 RESID 27 (V): CA 65.302 65.302 66.135 -0.833 RESID 27 (V): CB 29.846 29.846 30.757 -0.911 RESID 27 (V): H 7.246 7.246 7.386 -0.140 RESID 28 (E): N 119.999 119.999 118.962 1.037 RESID 28 (E): C 178.548 178.548 179.159 -0.611 RESID 28 (E): CA 58.829 58.829 59.323 -0.494 RESID 28 (E): CB 28.996 28.996 29.532 -0.536 RESID 28 (E): H 8.163 8.163 7.553 0.610 RESID 29 (E): N 116.358 116.358 118.511 -2.153 RESID 29 (E): C 178.425 178.425 178.767 -0.342 RESID 29 (E): CA 58.042 58.042 58.097 -0.056 RESID 29 (E): CB 29.953 29.953 30.286 -0.333 RESID 29 (E): H 8.002 8.002 8.022 -0.020 RESID 30 (K): N 115.943 115.943 120.073 -4.130 RESID 30 (K): C 176.723 176.723 175.713 1.010 RESID 30 (K): CA 54.979 54.979 54.051 0.928 RESID 30 (K): CB 31.428 31.428 29.876 1.552 RESID 30 (K): H 8.310 8.310 8.297 0.013 RESID 31 (A): N 123.665 123.665 123.534 0.131 RESID 31 (A): C 174.015 174.015 177.004 -2.989 RESID 31 (A): CA 52.642 52.642 54.605 -1.963 RESID 31 (A): CB 16.588 16.588 18.181 -1.593 RESID 31 (A): H 7.781 7.781 7.323 0.458 RESID 32 (F): N 113.862 113.862 113.712 0.150 RESID 32 (F): C 174.661 174.661 174.185 0.476 RESID 32 (F): CA 57.609 57.609 54.504 3.105 RESID 32 (F): CB 36.578 36.578 37.815 -1.237 RESID 32 (F): H 7.179 7.179 7.159 0.020 RESID 33 (S): N 114.864 114.864 120.005 -5.141 RESID 33 (S): C 173.330 173.330 174.502 -1.172 RESID 33 (S): CA 56.575 56.575 56.932 -0.357 RESID 33 (S): CB 62.710 62.710 62.478 0.231 RESID 33 (S): H 7.105 7.105 7.416 -0.311 RESID 34 (P): C 178.587 178.587 178.407 0.180 RESID 34 (P): CA 65.758 65.758 65.423 0.335 RESID 34 (P): CB 30.853 30.853 31.862 -1.009 RESID 35 (E): N 116.240 116.240 115.748 0.492 RESID 35 (E): C 177.344 177.344 178.504 -1.160 RESID 35 (E): CA 58.325 58.325 59.009 -0.684 RESID 35 (E): CB 28.896 28.896 28.628 0.268 RESID 35 (E): H 8.506 8.506 8.754 -0.248 RESID 36 (V): N 117.206 117.206 119.730 -2.524 RESID 36 (V): C 176.812 176.812 177.980 -1.168 RESID 36 (V): CA 64.643 64.643 66.144 -1.501 RESID 36 (V): CB 30.708 30.708 31.239 -0.531 RESID 36 (V): H 8.179 8.179 8.010 0.169 RESID 37 (I): N 119.576 119.576 120.524 -0.948 RESID 37 (I): C 175.364 175.364 174.957 0.407 RESID 37 (I): CA 67.294 67.294 67.269 0.025 RESID 37 (I): CB 34.031 34.031 35.463 -1.432 RESID 37 (I): H 7.438 7.438 7.521 -0.083 RESID 38 (P): C 180.208 180.208 178.861 1.347 RESID 38 (P): CA 64.991 64.991 66.037 -1.046 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.210 -0.797 RESID 39 (M): C 177.328 177.328 178.414 -1.086 RESID 39 (M): CA 57.774 57.774 57.814 -0.040 RESID 39 (M): CB 31.107 31.107 31.873 -0.766 RESID 39 (M): H 7.024 7.024 7.607 -0.583 RESID 40 (F): N 120.989 120.989 121.090 -0.101 RESID 40 (F): C 178.739 178.739 177.306 1.433 RESID 40 (F): CA 61.458 61.458 61.606 -0.148 RESID 40 (F): CB 37.571 37.571 38.791 -1.220 RESID 40 (F): H 8.736 8.736 8.876 -0.140 RESID 41 (S): N 114.834 114.834 114.586 0.248 RESID 41 (S): C 175.784 175.784 175.435 0.349 RESID 41 (S): CA 61.979 61.979 60.839 1.140 RESID 41 (S): H 8.329 8.329 8.000 0.329 RESID 42 (A): N 122.458 122.458 122.743 -0.285 RESID 42 (A): C 180.324 180.324 180.202 0.122 RESID 42 (A): CA 54.372 54.372 54.652 -0.280 RESID 42 (A): CB 17.418 17.418 18.874 -1.456 RESID 42 (A): H 7.710 7.710 7.434 0.276 RESID 44 (S): N 109.668 109.668 109.398 0.270 RESID 44 (S): C 174.789 174.789 174.237 0.552 RESID 44 (S): CA 57.032 57.032 57.079 -0.047 RESID 44 (S): CB 62.801 62.801 63.061 -0.260 RESID 44 (S): H 7.079 7.079 7.277 -0.198 RESID 45 (E): N 125.622 125.622 123.678 1.944 RESID 45 (E): C 178.227 178.227 177.664 0.563 RESID 45 (E): CA 57.752 57.752 57.545 0.207 RESID 45 (E): CB 28.288 28.288 29.528 -1.240 RESID 45 (E): H 7.015 7.015 7.188 -0.173 RESID 46 (G): N 115.828 115.828 112.297 3.531 RESID 46 (G): C 174.318 174.318 173.754 0.564 RESID 46 (G): CA 45.438 45.438 45.258 0.180 RESID 46 (G): H 9.212 9.212 8.573 0.639 RESID 47 (A): N 120.284 120.284 124.911 -4.627 RESID 47 (A): C 178.457 178.457 177.250 1.207 RESID 47 (A): CA 52.699 52.699 52.034 0.665 RESID 47 (A): CB 19.291 19.291 19.461 -0.170 RESID 47 (A): H 7.416 7.416 7.503 -0.087 RESID 48 (T): N 109.449 109.449 116.091 -6.642 RESID 48 (T): C 174.625 174.625 174.735 -0.110 RESID 48 (T): CA 59.499 59.499 60.189 -0.690 RESID 48 (T): CB 68.913 68.913 68.341 0.572 RESID 48 (T): H 8.718 8.718 8.085 0.633 RESID 49 (P): C 176.943 176.943 178.484 -1.541 RESID 49 (P): CA 66.751 66.751 66.316 0.435 RESID 49 (P): CB 29.736 29.736 31.677 -1.941 RESID 50 (Q): N 116.424 116.424 117.297 -0.873 RESID 50 (Q): C 178.919 178.919 177.976 0.943 RESID 50 (Q): CA 59.693 59.693 59.066 0.627 RESID 50 (Q): CB 28.084 28.084 28.033 0.051 RESID 50 (Q): H 8.342 8.342 8.369 -0.027 RESID 51 (D): N 120.826 120.826 120.778 0.048 RESID 51 (D): C 178.224 178.224 179.036 -0.812 RESID 51 (D): CA 57.228 57.228 57.336 -0.107 RESID 51 (D): CB 40.617 40.617 40.477 0.140 RESID 51 (D): H 7.919 7.919 7.721 0.198 RESID 52 (L): N 120.317 120.317 119.935 0.382 RESID 52 (L): C 178.982 178.982 178.971 0.011 RESID 52 (L): CA 57.690 57.690 58.119 -0.429 RESID 52 (L): CB 39.442 39.442 41.741 -2.299 RESID 52 (L): H 8.039 8.039 8.311 -0.272 RESID 53 (N): N 118.163 118.163 117.441 0.722 RESID 53 (N): C 178.149 178.149 177.635 0.514 RESID 53 (N): CA 56.040 56.040 56.163 -0.123 RESID 53 (N): CB 36.716 36.716 38.483 -1.767 RESID 53 (N): H 8.595 8.595 8.378 0.217 RESID 54 (T): N 120.183 120.183 118.015 2.168 RESID 54 (T): C 177.093 177.093 176.850 0.243 RESID 54 (T): CA 66.747 66.747 66.851 -0.104 RESID 54 (T): CB 67.605 67.605 68.803 -1.198 RESID 54 (T): H 8.362 8.362 8.004 0.358 RESID 55 (M): N 120.374 120.374 120.283 0.091 RESID 55 (M): C 179.477 179.477 179.390 0.087 RESID 55 (M): CA 59.922 59.922 59.550 0.372 RESID 55 (M): CB 32.091 32.091 32.543 -0.452 RESID 55 (M): H 7.905 7.905 7.984 -0.079 RESID 56 (L): N 121.034 121.034 121.000 0.034 RESID 56 (L): C 178.977 178.977 179.090 -0.113 RESID 56 (L): CA 57.690 57.690 58.171 -0.481 RESID 56 (L): CB 40.223 40.223 41.413 -1.190 RESID 56 (L): H 8.525 8.525 8.055 0.470 RESID 57 (N): N 116.447 116.447 117.466 -1.019 RESID 57 (N): C 177.102 177.102 177.342 -0.240 RESID 57 (N): CA 54.773 54.773 56.329 -1.556 RESID 57 (N): CB 37.490 37.490 38.659 -1.169 RESID 57 (N): H 8.375 8.375 8.555 -0.180 RESID 58 (T): N 111.724 111.724 114.971 -3.247 RESID 58 (T): C 174.958 174.958 175.926 -0.968 RESID 58 (T): CA 63.653 63.653 65.278 -1.625 RESID 58 (T): CB 68.986 68.986 69.138 -0.152 RESID 58 (T): H 7.483 7.483 7.826 -0.343 RESID 59 (V): N 120.153 120.153 115.095 5.058 RESID 59 (V): C 175.994 175.994 176.994 -1.000 RESID 59 (V): CA 62.564 62.564 60.514 2.050 RESID 59 (V): CB 30.523 30.523 31.800 -1.277 RESID 59 (V): H 7.307 7.307 7.508 -0.201 RESID 60 (G): N 113.309 113.309 110.661 2.648 RESID 60 (G): C 174.472 174.472 175.308 -0.836 RESID 60 (G): CA 44.892 44.892 47.255 -2.363 RESID 60 (G): H 8.197 8.197 7.557 0.640 RESID 61 (G): N 108.981 108.981 108.489 0.492 RESID 61 (G): C 173.931 173.931 175.391 -1.460 RESID 61 (G): CA 44.938 44.938 46.008 -1.070 RESID 61 (G): H 8.205 8.205 8.387 -0.182 RESID 62 (H): N 119.423 119.423 122.194 -2.771 RESID 62 (H): CA 55.375 55.375 55.984 -0.609 RESID 62 (H): CB 28.338 28.338 27.734 0.604 RESID 62 (H): H 8.249 8.249 7.789 0.460 RESID 63 (Q): N 120.112 120.112 124.983 -4.871 RESID 63 (Q): C 178.619 178.619 177.555 1.064 RESID 63 (Q): CA 60.016 60.016 59.669 0.347 RESID 63 (Q): CB 27.470 27.470 28.948 -1.478 RESID 63 (Q): H 8.312 8.312 7.948 0.364 RESID 64 (A): N 122.070 122.070 121.957 0.113 RESID 64 (A): C 180.645 180.645 179.290 1.355 RESID 64 (A): CA 54.363 54.363 54.916 -0.553 RESID 64 (A): CB 16.830 16.830 17.971 -1.141 RESID 64 (A): H 8.646 8.646 8.479 0.167 RESID 65 (A): N 122.101 122.101 121.851 0.250 RESID 65 (A): C 179.165 179.165 179.231 -0.066 RESID 65 (A): CA 54.323 54.323 54.894 -0.571 RESID 65 (A): CB 17.403 17.403 18.442 -1.039 RESID 65 (A): H 7.938 7.938 8.240 -0.302 RESID 66 (M): N 115.922 115.922 118.944 -3.022 RESID 66 (M): C 179.437 179.437 178.057 1.380 RESID 66 (M): CA 56.210 56.210 58.992 -2.782 RESID 66 (M): CB 29.680 29.680 32.572 -2.892 RESID 66 (M): H 8.328 8.328 8.480 -0.152 RESID 67 (Q): N 120.598 120.598 119.319 1.279 RESID 67 (Q): C 178.374 178.374 178.213 0.161 RESID 67 (Q): CA 58.420 58.420 59.198 -0.778 RESID 67 (Q): CB 26.882 26.882 28.814 -1.932 RESID 67 (Q): H 8.174 8.174 8.236 -0.062 RESID 68 (M): N 119.693 119.693 118.705 0.988 RESID 68 (M): C 179.669 179.669 178.921 0.748 RESID 68 (M): CA 58.406 58.406 57.755 0.651 RESID 68 (M): CB 31.717 31.717 31.909 -0.192 RESID 68 (M): H 7.557 7.557 7.732 -0.175 RESID 69 (L): N 123.248 123.248 120.033 3.215 RESID 69 (L): C 178.454 178.454 178.927 -0.473 RESID 69 (L): CA 58.521 58.521 58.015 0.506 RESID 69 (L): CB 40.712 40.712 41.149 -0.437 RESID 69 (L): H 8.287 8.287 8.470 -0.183 RESID 70 (K): N 119.528 119.528 120.198 -0.670 RESID 70 (K): C 178.891 178.891 178.744 0.147 RESID 70 (K): CA 59.369 59.369 60.223 -0.854 RESID 70 (K): CB 30.800 30.800 32.260 -1.460 RESID 70 (K): H 8.306 8.306 8.352 -0.046 RESID 71 (E): N 119.059 119.059 117.761 1.298 RESID 71 (E): C 179.464 179.464 179.352 0.112 RESID 71 (E): CA 59.103 59.103 59.160 -0.057 RESID 71 (E): CB 28.395 28.395 29.198 -0.803 RESID 71 (E): H 8.163 8.163 7.933 0.230 RESID 72 (T): N 117.976 117.976 117.638 0.338 RESID 72 (T): C 175.916 175.916 176.445 -0.529 RESID 72 (T): CA 66.907 66.907 67.309 -0.402 RESID 72 (T): CB 68.163 68.163 68.744 -0.581 RESID 72 (T): H 7.794 7.794 7.724 0.070 RESID 73 (I): N 122.293 122.293 121.363 0.930 RESID 73 (I): C 176.844 176.844 177.590 -0.746 RESID 73 (I): CA 65.347 65.347 66.052 -0.705 RESID 73 (I): CB 37.020 37.020 37.898 -0.878 RESID 73 (I): H 8.260 8.260 8.508 -0.248 RESID 74 (N): N 116.956 116.956 117.636 -0.680 RESID 74 (N): C 178.642 178.642 177.443 1.199 RESID 74 (N): CA 55.588 55.588 56.545 -0.957 RESID 74 (N): CB 37.023 37.023 38.346 -1.323 RESID 74 (N): H 8.165 8.165 8.526 -0.361 RESID 75 (E): N 122.128 122.128 120.257 1.871 RESID 75 (E): C 179.549 179.549 178.627 0.922 RESID 75 (E): CA 58.896 58.896 59.307 -0.411 RESID 75 (E): CB 28.408 28.408 29.425 -1.017 RESID 75 (E): H 7.915 7.915 7.862 0.053 RESID 76 (E): N 120.857 120.857 118.723 2.134 RESID 76 (E): C 179.419 179.419 178.456 0.963 RESID 76 (E): CA 57.647 57.647 58.315 -0.668 RESID 76 (E): CB 26.078 26.078 28.366 -2.288 RESID 76 (E): H 8.090 8.090 8.100 -0.010 RESID 77 (A): N 124.318 124.318 121.288 3.030 RESID 77 (A): C 178.886 178.886 179.581 -0.695 RESID 77 (A): CA 54.437 54.437 54.873 -0.436 RESID 77 (A): CB 16.640 16.640 17.987 -1.347 RESID 77 (A): H 8.246 8.246 7.940 0.306 RESID 78 (A): N 119.667 119.667 120.176 -0.509 RESID 78 (A): C 181.374 181.374 180.239 1.135 RESID 78 (A): CA 54.261 54.261 54.669 -0.408 RESID 78 (A): CB 16.777 16.777 18.258 -1.480 RESID 78 (A): H 7.439 7.439 7.678 -0.239 RESID 79 (E): N 121.472 121.472 119.461 2.011 RESID 79 (E): C 178.435 178.435 178.332 0.103 RESID 79 (E): CA 58.099 58.099 58.903 -0.804 RESID 79 (E): CB 28.086 28.086 29.315 -1.229 RESID 79 (E): H 7.696 7.696 7.732 -0.036 RESID 80 (W): N 121.572 121.572 122.950 -1.378 RESID 80 (W): C 179.617 179.617 177.953 1.664 RESID 80 (W): CA 61.361 61.361 60.657 0.703 RESID 80 (W): CB 28.839 28.839 29.711 -0.872 RESID 80 (W): H 8.413 8.413 8.860 -0.447 RESID 81 (D): N 120.002 120.002 118.756 1.246 RESID 81 (D): C 178.558 178.558 178.364 0.194 RESID 81 (D): CA 57.136 57.136 56.862 0.274 RESID 81 (D): CB 38.951 38.951 40.378 -1.427 RESID 81 (D): H 8.161 8.161 8.171 -0.010 RESID 82 (R): N 121.010 121.010 118.672 2.338 RESID 82 (R): C 178.218 178.218 178.670 -0.452 RESID 82 (R): CA 58.773 58.773 58.250 0.523 RESID 82 (R): CB 29.605 29.605 30.028 -0.423 RESID 82 (R): H 7.766 7.766 7.395 0.371 RESID 83 (L): N 117.107 117.107 117.659 -0.552 RESID 83 (L): C 176.303 176.303 176.763 -0.460 RESID 83 (L): CA 54.728 54.728 56.474 -1.746 RESID 83 (L): CB 41.570 41.570 42.365 -0.795 RESID 83 (L): H 7.525 7.525 7.701 -0.176 RESID 84 (H): N 117.358 117.358 115.684 1.674 RESID 84 (H): CA 52.667 52.667 52.745 -0.078 RESID 84 (H): CB 26.492 26.492 28.810 -2.318 RESID 84 (H): H 7.603 7.603 7.717 -0.114 RESID 85 (P): C 177.121 177.121 176.688 0.433 RESID 85 (P): CA 62.693 62.693 62.456 0.237 RESID 85 (P): CB 30.970 30.970 32.241 -1.271 RESID 86 (V): N 121.059 121.059 119.958 1.101 RESID 86 (V): C 176.303 176.303 175.376 0.927 RESID 86 (V): CA 61.702 61.702 62.632 -0.930 RESID 86 (V): CB 31.957 31.957 32.210 -0.253 RESID 86 (V): H 8.126 8.126 8.249 -0.123 RESID 87 (H): N 125.415 125.415 125.571 -0.156 RESID 87 (H): CA 55.425 55.425 55.574 -0.149 RESID 87 (H): CB 29.192 29.192 30.787 -1.595 RESID 87 (H): H 8.746 8.746 8.498 0.248 RESID 88 (A): N 127.648 127.648 127.774 -0.126 RESID 88 (A): C 177.480 177.480 178.216 -0.736 RESID 88 (A): CA 51.855 51.855 52.590 -0.736 RESID 88 (A): CB 18.400 18.400 19.373 -0.973 RESID 88 (A): H 8.377 8.377 8.557 -0.180 RESID 89 (G): N 109.302 109.302 109.051 0.251 RESID 89 (G): C 171.236 171.236 172.698 -1.462 RESID 89 (G): CA 43.948 43.948 44.028 -0.080 RESID 89 (G): H 7.929 7.929 8.268 -0.339 RESID 90 (P): C 176.953 176.953 176.130 0.823 RESID 90 (P): CA 62.511 62.511 62.613 -0.102 RESID 90 (P): CB 31.228 31.228 32.535 -1.307 RESID 91 (I): N 122.181 122.181 122.077 0.104 RESID 91 (I): C 175.776 175.776 176.122 -0.346 RESID 91 (I): CA 59.711 59.711 59.747 -0.036 RESID 91 (I): CB 37.679 37.679 37.878 -0.199 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.607 0.139 RESID 92 (A): C 175.049 175.049 176.947 -1.898 RESID 92 (A): CA 50.054 50.054 50.919 -0.865 RESID 92 (A): CB 17.059 17.059 18.501 -1.442 RESID 92 (A): H 8.260 8.260 8.360 -0.100 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.457 -0.877 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.740 8.535 RESID 94 (G): C 174.269 174.269 173.897 0.372 RESID 94 (G): CA 44.895 44.895 44.933 -0.038 RESID 94 (G): H 8.610 8.610 8.142 0.468 RESID 95 (Q): N 120.052 120.052 118.518 1.534 RESID 95 (Q): C 175.195 175.195 175.113 0.082 RESID 95 (Q): CA 54.175 54.175 54.437 -0.262 RESID 95 (Q): CB 28.925 28.925 31.496 -2.571 RESID 95 (Q): H 7.785 7.785 7.891 -0.106 RESID 96 (M): N 121.572 121.572 120.224 1.348 RESID 96 (M): C 176.072 176.072 175.429 0.643 RESID 96 (M): CA 54.297 54.297 54.221 0.076 RESID 96 (M): CB 33.491 33.491 35.025 -1.534 RESID 96 (M): H 8.414 8.414 8.403 0.011 RESID 97 (R): N 123.907 123.907 126.833 -2.926 RESID 97 (R): C 174.875 174.875 175.887 -1.012 RESID 97 (R): CA 54.851 54.851 56.619 -1.768 RESID 97 (R): CB 29.102 29.102 31.436 -2.334 RESID 97 (R): H 8.664 8.664 8.570 0.094 RESID 98 (E): N 123.482 123.482 124.967 -1.485 RESID 98 (E): C 174.698 174.698 175.214 -0.516 RESID 98 (E): CA 53.830 53.830 54.858 -1.028 RESID 98 (E): CB 28.870 28.870 29.755 -0.885 RESID 98 (E): H 8.642 8.642 8.730 -0.088 RESID 99 (P): C 177.311 177.311 176.546 0.765 RESID 99 (P): CA 62.255 62.255 62.060 0.195 RESID 100 (R): N 122.208 122.208 120.601 1.607 RESID 100 (R): C 178.541 178.541 178.552 -0.011 RESID 100 (R): CA 52.801 52.801 55.145 -2.344 RESID 100 (R): CB 29.642 29.642 31.742 -2.100 RESID 100 (R): H 9.697 9.697 8.617 1.080 RESID 101 (G): N 117.170 117.170 109.293 7.877 RESID 101 (G): C 176.082 176.082 176.113 -0.031 RESID 101 (G): CA 48.020 48.020 47.395 0.625 RESID 101 (G): H 11.573 11.573 9.223 2.350 RESID 102 (S): N 115.094 115.094 115.581 -0.487 RESID 102 (S): C 176.937 176.937 175.827 1.110 RESID 102 (S): CA 60.434 60.434 61.153 -0.719 RESID 102 (S): CB 61.273 61.273 62.281 -1.008 RESID 102 (S): H 9.196 9.196 8.430 0.766 RESID 103 (D): N 123.328 123.328 123.796 -0.468 RESID 103 (D): C 179.792 179.792 178.081 1.711 RESID 103 (D): CA 56.436 56.436 57.046 -0.610 RESID 103 (D): CB 40.620 40.620 40.392 0.228 RESID 103 (D): H 7.310 7.310 7.363 -0.053 RESID 104 (I): N 126.102 126.102 119.041 7.061 RESID 104 (I): C 172.720 172.720 176.524 -3.804 RESID 104 (I): CA 65.307 65.307 64.022 1.285 RESID 104 (I): CB 35.733 35.733 37.462 -1.729 RESID 104 (I): H 7.372 7.372 7.473 -0.101 RESID 105 (A): N 112.554 112.554 118.255 -5.701 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.137 -1.554 RESID 105 (A): H 6.904 6.904 7.560 -0.656 RESID 106 (G): N 102.538 102.538 106.873 -4.335 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.743 -0.816 RESID 106 (G): H 6.898 6.898 7.272 -0.374 RESID 107 (T): N 113.544 113.544 114.902 -1.358 RESID 107 (T): C 177.016 177.016 175.792 1.224 RESID 107 (T): CA 63.516 63.516 64.993 -1.477 RESID 107 (T): CB 68.163 68.163 68.911 -0.748 RESID 107 (T): H 8.163 8.163 7.932 0.231 RESID 108 (T): N 106.573 106.573 111.996 -5.423 RESID 108 (T): C 173.268 173.268 173.976 -0.708 RESID 108 (T): CA 60.605 60.605 61.749 -1.144 RESID 108 (T): CB 68.841 68.841 69.747 -0.906 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 116.145 -3.609 RESID 109 (S): C 174.094 174.094 173.182 0.912 RESID 109 (S): CA 53.701 53.701 57.290 -3.589 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.921 -0.861 RESID 110 (T): N 113.004 113.004 116.829 -3.825 RESID 110 (T): C 175.876 175.876 175.445 0.431 RESID 110 (T): CA 59.162 59.162 61.648 -2.486 RESID 110 (T): CB 70.769 70.769 70.225 0.544 RESID 110 (T): H 8.787 8.787 8.331 0.456 RESID 111 (L): N 122.967 122.967 125.693 -2.726 RESID 111 (L): C 178.174 178.174 178.166 0.008 RESID 111 (L): CA 56.860 56.860 58.251 -1.391 RESID 111 (L): CB 39.984 39.984 41.518 -1.534 RESID 111 (L): H 8.741 8.741 8.601 0.140 RESID 112 (Q): N 116.024 116.024 117.827 -1.803 RESID 112 (Q): C 179.694 179.694 177.916 1.778 RESID 112 (Q): CA 59.104 59.104 59.689 -0.585 RESID 112 (Q): CB 26.831 26.831 27.741 -0.910 RESID 112 (Q): H 8.081 8.081 8.727 -0.646 RESID 113 (E): N 121.141 121.141 118.620 2.521 RESID 113 (E): C 177.759 177.759 179.051 -1.292 RESID 113 (E): CA 58.358 58.358 59.334 -0.975 RESID 113 (E): CB 28.283 28.283 28.661 -0.378 RESID 113 (E): H 7.593 7.593 8.474 -0.881 RESID 114 (Q): N 118.198 118.198 119.597 -1.399 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.376 0.207 RESID 114 (Q): CB 26.944 26.944 28.916 -1.972 RESID 114 (Q): H 7.933 7.933 8.202 -0.269 RESID 115 (I): N 118.448 118.448 120.043 -1.595 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.155 65.155 64.963 0.192 RESID 115 (I): CB 37.279 37.279 37.736 -0.457 RESID 115 (I): H 8.568 8.568 8.637 -0.069 RESID 116 (G): N 111.302 111.302 107.980 3.322 RESID 116 (G): C 176.050 176.050 176.774 -0.724 RESID 116 (G): CA 46.771 46.771 46.916 -0.145 RESID 116 (G): H 8.091 8.091 8.213 -0.122 RESID 117 (W): N 121.876 121.876 123.455 -1.579 RESID 117 (W): C 178.942 178.942 178.241 0.701 RESID 117 (W): CA 61.621 61.621 59.693 1.928 RESID 117 (W): CB 26.857 26.857 29.311 -2.454 RESID 117 (W): H 8.199 8.199 8.040 0.159 RESID 118 (M): N 116.528 116.528 117.708 -1.180 RESID 118 (M): C 177.384 177.384 177.262 0.122 RESID 118 (M): CA 59.275 59.275 58.839 0.436 RESID 118 (M): CB 33.959 33.959 33.045 0.914 RESID 118 (M): H 8.442 8.442 8.349 0.093 RESID 119 (T): N 105.036 105.036 109.338 -4.302 RESID 119 (T): C 173.698 173.698 174.468 -0.770 RESID 119 (T): CA 60.667 60.667 61.498 -0.831 RESID 119 (T): CB 69.513 69.513 69.639 -0.126 RESID 119 (T): H 7.840 7.840 7.843 -0.003 RESID 120 (H): N 123.828 123.828 123.731 0.097 RESID 120 (H): CA 56.865 56.865 57.140 -0.275 RESID 120 (H): CB 28.064 28.064 31.155 -3.091 RESID 120 (H): H 7.160 7.160 7.759 -0.599 RESID 121 (N): N 119.862 119.862 120.501 -0.639 RESID 121 (N): C 172.676 172.676 173.925 -1.249 RESID 121 (N): CA 48.832 48.832 51.187 -2.354 RESID 121 (N): CB 39.097 39.097 38.431 0.666 RESID 121 (N): H 7.310 7.310 7.648 -0.338 RESID 123 (P): C 177.534 177.534 176.294 1.240 RESID 123 (P): CA 63.741 63.741 63.279 0.462 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.356 0.569 RESID 124 (I): C 176.283 176.283 174.705 1.578 RESID 124 (I): CA 58.730 58.730 58.061 0.669 RESID 124 (I): CB 37.233 37.233 38.400 -1.167 RESID 124 (I): H 8.174 8.174 8.553 -0.379 RESID 125 (P): C 176.868 176.868 176.954 -0.086 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 30.039 -2.257 RESID 126 (V): N 116.272 116.272 119.091 -2.819 RESID 126 (V): C 176.584 176.584 177.220 -0.636 RESID 126 (V): CA 65.369 65.369 65.550 -0.181 RESID 126 (V): CB 29.835 29.835 30.664 -0.829 RESID 126 (V): H 8.968 8.968 8.045 0.923 RESID 127 (G): N 106.453 106.453 108.281 -1.828 RESID 127 (G): C 174.703 174.703 175.627 -0.924 RESID 127 (G): CA 46.759 46.759 47.246 -0.487 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.042 -0.383 RESID 128 (E): C 179.564 179.564 178.781 0.783 RESID 128 (E): CA 57.803 57.803 58.961 -1.158 RESID 128 (E): CB 28.427 28.427 29.477 -1.050 RESID 128 (E): H 7.491 7.491 7.570 -0.079 RESID 129 (I): N 121.519 121.519 120.086 1.433 RESID 129 (I): C 176.160 176.160 177.307 -1.147 RESID 129 (I): CA 64.796 64.796 64.947 -0.151 RESID 129 (I): CB 37.048 37.048 37.553 -0.505 RESID 129 (I): H 7.994 7.994 7.935 0.059 RESID 130 (Y): N 117.160 117.160 119.467 -2.307 RESID 130 (Y): C 178.253 178.253 177.087 1.166 RESID 130 (Y): CA 55.169 55.169 59.829 -4.660 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.634 -0.473 RESID 131 (K): N 116.788 116.788 119.499 -2.711 RESID 131 (K): C 177.725 177.725 178.566 -0.841 RESID 131 (K): CA 59.987 59.987 59.772 0.215 RESID 131 (K): CB 31.065 31.065 32.159 -1.094 RESID 131 (K): H 7.892 7.892 7.815 0.077 RESID 132 (R): N 118.026 118.026 119.652 -1.626 RESID 132 (R): C 179.174 179.174 178.751 0.423 RESID 132 (R): CA 59.443 59.443 59.577 -0.134 RESID 132 (R): CB 28.352 28.352 30.016 -1.664 RESID 132 (R): H 7.443 7.443 7.767 -0.324 RESID 133 (W): N 122.221 122.221 118.545 3.676 RESID 133 (W): C 178.412 178.412 178.942 -0.530 RESID 133 (W): CA 57.964 57.964 58.852 -0.888 RESID 133 (W): CB 28.473 28.473 28.596 -0.123 RESID 133 (W): H 7.838 7.838 7.541 0.297 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.265 -0.059 RESID 134 (I): CA 64.967 64.967 65.785 -0.818 RESID 134 (I): CB 36.899 36.899 37.463 -0.564 RESID 134 (I): H 8.356 8.356 7.913 0.443 RESID 135 (I): N 121.563 121.563 120.014 1.549 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.746 65.746 65.368 0.378 RESID 135 (I): CB 36.587 36.587 37.686 -1.099 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.909 2.001 RESID 136 (L): C 180.667 180.667 178.836 1.831 RESID 136 (L): CA 58.362 58.362 58.040 0.322 RESID 136 (L): CB 40.278 40.278 41.373 -1.095 RESID 136 (L): H 8.195 8.195 8.216 -0.021 RESID 137 (G): N 108.300 108.300 106.766 1.534 RESID 137 (G): C 175.559 175.559 176.134 -0.575 RESID 137 (G): CA 47.114 47.114 47.155 -0.041 RESID 137 (G): H 8.104 8.104 7.993 0.111 RESID 138 (L): N 123.101 123.101 122.549 0.552 RESID 138 (L): C 178.850 178.850 178.643 0.207 RESID 138 (L): CA 57.568 57.568 57.748 -0.180 RESID 138 (L): CB 40.986 40.986 41.586 -0.600 RESID 138 (L): H 9.333 9.333 8.326 1.007 RESID 139 (N): N 117.852 117.852 117.656 0.196 RESID 139 (N): C 177.742 177.742 177.366 0.376 RESID 139 (N): CA 56.533 56.533 56.526 0.007 RESID 139 (N): CB 38.540 38.540 38.354 0.186 RESID 139 (N): H 8.600 8.600 8.320 0.280 RESID 140 (K): N 119.693 119.693 120.547 -0.854 RESID 140 (K): C 178.941 178.941 179.059 -0.118 RESID 140 (K): CA 59.532 59.532 58.471 1.062 RESID 140 (K): CB 31.590 31.590 31.987 -0.397 RESID 140 (K): H 7.498 7.498 7.562 -0.064 RESID 141 (I): N 120.496 120.496 120.491 0.005 RESID 141 (I): C 178.242 178.242 177.536 0.706 RESID 141 (I): CA 64.715 64.715 65.558 -0.843 RESID 141 (I): CB 37.361 37.361 38.058 -0.697 RESID 141 (I): H 7.830 7.830 7.840 -0.010 RESID 142 (V): N 118.907 118.907 120.689 -1.782 RESID 142 (V): C 178.837 178.837 177.704 1.133 RESID 142 (V): CA 65.073 65.073 66.068 -0.995 RESID 142 (V): CB 30.815 30.815 31.957 -1.142 RESID 142 (V): H 8.405 8.405 8.200 0.205 RESID 143 (R): N 118.053 118.053 118.163 -0.110 RESID 143 (R): C 177.905 177.905 178.816 -0.911 RESID 143 (R): CA 57.985 57.985 58.970 -0.985 RESID 143 (R): CB 29.022 29.022 30.176 -1.154 RESID 143 (R): H 7.497 7.497 8.000 -0.503 RESID 144 (M): N 117.938 117.938 118.873 -0.935 RESID 144 (M): C 177.038 177.038 177.006 0.032 RESID 144 (M): CA 57.002 57.002 57.898 -0.896 RESID 144 (M): CB 31.937 31.937 33.154 -1.217 RESID 144 (M): H 7.794 7.794 7.713 0.081 RESID 145 (Y): N 117.996 117.996 118.601 -0.605 RESID 145 (Y): C 175.823 175.823 176.050 -0.227 RESID 145 (Y): CA 58.392 58.392 60.007 -1.615 RESID 145 (Y): CB 38.055 38.055 37.490 0.565 RESID 145 (Y): H 7.957 7.957 8.091 -0.134 RESID 146 (S): N 117.703 117.703 110.011 7.692 RESID 146 (S): CA 55.843 55.843 57.153 -1.310 RESID 146 (S): CB 62.819 62.819 63.156 -0.337 RESID 146 (S): H 7.816 7.816 7.583 0.233 RESID 147 (P): C 177.307 177.307 176.378 0.929 RESID 147 (P): CA 62.982 62.982 63.288 -0.306 RESID 147 (P): CB 31.105 31.105 31.585 -0.480 RESID 148 (T): N 114.189 114.189 116.319 -2.130 RESID 148 (T): C 174.384 174.384 174.701 -0.317 RESID 148 (T): CA 61.754 61.754 63.902 -2.148 RESID 148 (T): CB 69.126 69.126 69.587 -0.461 RESID 148 (T): H 8.243 8.243 8.240 0.003 RESID 149 (S): N 118.039 118.039 120.838 -2.799 RESID 149 (S): C 176.049 176.049 173.593 2.456 RESID 149 (S): CA 57.084 57.084 56.662 0.422 RESID 149 (S): CB 63.773 63.773 64.519 -0.746 RESID 149 (S): H 8.209 8.209 8.099 0.110 RESID 150 (I): N 123.218 123.218 120.652 2.566 RESID 150 (I): C 175.838 175.838 176.919 -1.081 RESID 150 (I): CA 61.409 61.409 62.763 -1.354 RESID 150 (I): CB 37.304 37.304 37.901 -0.597 RESID 150 (I): H 8.462 8.462 8.442 0.020 RESID 151 (L): N 120.025 120.025 121.790 -1.765 RESID 151 (L): C 177.716 177.716 176.879 0.837 RESID 151 (L): CA 56.064 56.064 57.343 -1.279 RESID 151 (L): CB 40.557 40.557 41.696 -1.139 RESID 151 (L): H 7.571 7.571 7.902 -0.331 RESID 152 (D): N 116.908 116.908 114.038 2.870 RESID 152 (D): C 175.895 175.895 175.530 0.365 RESID 152 (D): CA 53.746 53.746 53.154 0.591 RESID 152 (D): CB 41.286 41.286 40.396 0.890 RESID 152 (D): H 7.630 7.630 8.352 -0.722 RESID 153 (I): N 122.319 122.319 123.922 -1.603 RESID 153 (I): C 173.853 173.853 174.755 -0.902 RESID 153 (I): CA 59.638 59.638 60.835 -1.197 RESID 153 (I): CB 34.747 34.747 35.818 -1.071 RESID 153 (I): H 7.403 7.403 7.494 -0.091 RESID 154 (R): N 124.387 124.387 126.776 -2.389 RESID 154 (R): C 175.827 175.827 175.047 0.780 RESID 154 (R): CA 53.765 53.765 54.094 -0.329 RESID 154 (R): CB 31.680 31.680 32.904 -1.224 RESID 154 (R): H 8.139 8.139 7.898 0.241 RESID 155 (Q): N 127.249 127.249 125.943 1.306 RESID 155 (Q): C 177.138 177.138 176.250 0.888 RESID 155 (Q): CA 55.402 55.402 56.233 -0.832 RESID 155 (Q): CB 26.369 26.369 29.054 -2.685 RESID 155 (Q): H 7.672 7.672 7.680 -0.008 RESID 156 (G): N 116.938 116.938 113.554 3.384 RESID 156 (G): C 173.487 173.487 174.853 -1.366 RESID 156 (G): CA 44.636 44.636 43.392 1.244 RESID 156 (G): H 9.758 9.758 9.043 0.715 RESID 157 (P): C 177.032 177.032 177.362 -0.330 RESID 157 (P): CA 65.230 65.230 64.672 0.558 RESID 157 (P): CB 29.734 29.734 32.155 -2.421 RESID 158 (K): N 115.461 115.461 117.321 -1.860 RESID 158 (K): C 175.647 175.647 175.710 -0.063 RESID 158 (K): CA 53.583 53.583 55.116 -1.533 RESID 158 (K): CB 31.253 31.253 33.073 -1.820 RESID 158 (K): H 8.450 8.450 8.008 0.442 RESID 159 (E): N 126.095 126.095 122.219 3.876 RESID 159 (E): C 174.613 174.613 174.741 -0.128 RESID 159 (E): CA 53.043 53.043 53.684 -0.642 RESID 159 (E): CB 30.960 30.960 30.264 0.696 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.225 -0.244 RESID 160 (P): CB 31.564 31.564 32.131 -0.567 RESID 161 (F): N 128.287 128.287 124.963 3.324 RESID 161 (F): C 176.802 176.802 176.934 -0.132 RESID 161 (F): CA 62.535 62.535 62.350 0.185 RESID 161 (F): CB 38.448 38.448 39.747 -1.299 RESID 161 (F): H 9.394 9.394 9.166 0.228 RESID 162 (R): N 116.012 116.012 117.485 -1.473 RESID 162 (R): C 177.306 177.306 177.804 -0.498 RESID 162 (R): CA 59.309 59.309 59.058 0.251 RESID 162 (R): CB 28.973 28.973 28.962 0.011 RESID 162 (R): H 8.971 8.971 8.296 0.675 RESID 163 (D): N 119.311 119.311 120.375 -1.064 RESID 163 (D): C 178.200 178.200 177.697 0.503 RESID 163 (D): CA 56.674 56.674 56.564 0.110 RESID 163 (D): CB 39.404 39.404 40.743 -1.339 RESID 163 (D): H 6.904 6.904 7.730 -0.826 RESID 164 (Y): N 124.751 124.751 121.815 2.936 RESID 164 (Y): C 175.827 175.827 177.619 -1.792 RESID 164 (Y): CA 59.022 59.022 60.892 -1.870 RESID 164 (Y): CB 37.334 37.334 38.216 -0.882 RESID 164 (Y): H 7.530 7.530 7.606 -0.076 RESID 165 (V): N 120.451 120.451 118.888 1.563 RESID 165 (V): C 177.809 177.809 177.704 0.105 RESID 165 (V): CA 65.890 65.890 66.807 -0.917 RESID 165 (V): CB 30.516 30.516 31.087 -0.571 RESID 165 (V): H 8.199 8.199 7.977 0.222 RESID 166 (D): N 117.911 117.911 119.443 -1.532 RESID 166 (D): C 178.810 178.810 178.599 0.211 RESID 166 (D): CA 57.211 57.211 57.390 -0.179 RESID 166 (D): CB 40.419 40.419 40.587 -0.168 RESID 166 (D): H 7.436 7.436 7.759 -0.323 RESID 167 (R): N 119.417 119.417 119.459 -0.042 RESID 167 (R): C 178.956 178.956 178.860 0.096 RESID 167 (R): CA 59.500 59.500 58.859 0.641 RESID 167 (R): CB 29.748 29.748 29.810 -0.062 RESID 167 (R): H 7.846 7.846 7.914 -0.068 RESID 168 (F): N 124.802 124.802 121.700 3.102 RESID 168 (F): C 177.173 177.173 177.008 0.165 RESID 168 (F): CA 61.738 61.738 61.919 -0.181 RESID 168 (F): CB 38.397 38.397 38.761 -0.365 RESID 168 (F): H 8.937 8.937 8.576 0.361 RESID 169 (Y): N 116.773 116.773 119.493 -2.720 RESID 169 (Y): C 178.933 178.933 177.354 1.579 RESID 169 (Y): CA 62.795 62.795 61.895 0.899 RESID 169 (Y): CB 36.463 36.463 38.619 -2.156 RESID 169 (Y): H 8.588 8.588 8.718 -0.130 RESID 170 (K): N 121.137 121.137 119.625 1.512 RESID 170 (K): C 179.460 179.460 178.980 0.480 RESID 170 (K): CA 59.469 59.469 59.885 -0.416 RESID 170 (K): CB 31.416 31.416 32.322 -0.906 RESID 170 (K): H 8.188 8.188 8.352 -0.164 RESID 171 (T): N 117.164 117.164 116.306 0.858 RESID 171 (T): C 175.757 175.757 176.539 -0.782 RESID 171 (T): CA 65.985 65.985 66.136 -0.151 RESID 171 (T): CB 67.866 67.866 68.628 -0.762 RESID 171 (T): H 7.593 7.593 7.861 -0.268 RESID 172 (L): N 122.652 122.652 122.221 0.431 RESID 172 (L): C 178.272 178.272 178.089 0.183 RESID 172 (L): CA 57.093 57.093 57.414 -0.321 RESID 172 (L): CB 41.061 41.061 41.469 -0.408 RESID 172 (L): H 7.822 7.822 8.007 -0.185 RESID 173 (R): N 116.836 116.836 117.804 -0.968 RESID 173 (R): C 177.861 177.861 177.652 0.209 RESID 173 (R): CA 57.454 57.454 58.236 -0.782 RESID 173 (R): CB 28.836 28.836 29.766 -0.930 RESID 173 (R): H 7.868 7.868 7.907 -0.038 RESID 174 (A): N 122.072 122.072 118.836 3.236 RESID 174 (A): C 178.754 178.754 177.244 1.510 RESID 174 (A): CA 53.140 53.140 52.317 0.823 RESID 174 (A): CB 17.696 17.696 19.124 -1.428 RESID 174 (A): H 7.502 7.502 7.248 0.254 RESID 175 (E): N 118.608 118.608 119.479 -0.871 RESID 175 (E): CA 56.862 56.862 55.413 1.449 RESID 175 (E): CB 29.061 29.061 30.541 -1.480 RESID 175 (E): H 7.891 7.891 7.330 0.561 RESID 176 (Q): C 176.010 176.010 174.197 1.813 RESID 176 (Q): CA 55.871 55.871 54.748 1.123 RESID 176 (Q): CB 27.612 27.612 27.359 0.253 RESID 177 (A): N 123.211 123.211 124.725 -1.514 RESID 177 (A): C 177.935 177.935 176.410 1.525 RESID 177 (A): CA 52.492 52.492 50.589 1.903 RESID 177 (A): CB 18.267 18.267 21.397 -3.130 RESID 177 (A): H 7.910 7.910 7.646 0.264 RESID 178 (S): N 114.405 114.405 114.440 -0.035 RESID 178 (S): C 174.829 174.829 176.502 -1.673 RESID 178 (S): CA 57.818 57.818 57.995 -0.177 RESID 178 (S): CB 63.324 63.324 64.502 -1.178 RESID 178 (S): H 8.050 8.050 8.502 -0.452 RESID 179 (Q): N 121.601 121.601 122.709 -1.108 RESID 179 (Q): CA 56.477 56.477 59.215 -2.738 RESID 179 (Q): CB 28.612 28.612 28.686 -0.075 RESID 179 (Q): H 8.387 8.387 8.955 -0.568 RESID 182 (K): C 177.038 177.038 178.733 -1.695 RESID 183 (N): N 119.440 119.440 118.914 0.526 RESID 183 (N): C 175.535 175.535 177.100 -1.565 RESID 183 (N): CA 53.510 53.510 56.062 -2.551 RESID 183 (N): CB 38.063 38.063 38.287 -0.224 RESID 183 (N): H 8.361 8.361 8.309 0.052 RESID 184 (A): N 123.874 123.874 122.127 1.747 RESID 184 (A): C 178.395 178.395 179.455 -1.060 RESID 184 (A): CA 53.252 53.252 55.090 -1.839 RESID 184 (A): CB 18.013 18.013 18.297 -0.284 RESID 184 (A): H 8.113 8.113 7.627 0.486 RESID 185 (A): N 122.374 122.374 121.250 1.124 RESID 185 (A): C 179.011 179.011 179.387 -0.376 RESID 185 (A): CA 52.991 52.991 55.584 -2.593 RESID 185 (A): CB 17.509 17.509 18.447 -0.938 RESID 185 (A): H 8.228 8.228 7.853 0.375 RESID 186 (T): N 114.868 114.868 111.384 3.484 RESID 186 (T): C 175.524 175.524 176.588 -1.064 RESID 186 (T): CA 64.805 64.805 65.899 -1.094 RESID 186 (T): CB 68.599 68.599 68.815 -0.216 RESID 186 (T): H 8.065 8.065 8.012 0.053 RESID 187 (E): N 120.429 120.429 121.070 -0.641 RESID 187 (E): C 177.966 177.966 177.772 0.194 RESID 187 (E): CA 59.121 59.121 58.610 0.511 RESID 187 (E): CB 28.388 28.388 30.293 -1.905 RESID 187 (E): H 8.501 8.501 8.155 0.346 RESID 188 (T): N 113.138 113.138 109.989 3.149 RESID 188 (T): C 176.432 176.432 175.873 0.559 RESID 188 (T): CA 64.518 64.518 63.371 1.147 RESID 188 (T): CB 68.412 68.412 70.455 -2.043 RESID 188 (T): H 7.655 7.655 8.181 -0.526 RESID 189 (L): N 123.675 123.675 124.820 -1.145 RESID 189 (L): C 177.464 177.464 177.734 -0.270 RESID 189 (L): CA 57.020 57.020 57.979 -0.959 RESID 189 (L): CB 41.061 41.061 41.765 -0.704 RESID 189 (L): H 7.774 7.774 7.779 -0.005 RESID 190 (L): N 119.986 119.986 119.372 0.614 RESID 190 (L): C 180.380 180.380 177.881 2.499 RESID 190 (L): CA 57.020 57.020 57.358 -0.338 RESID 190 (L): CB 40.622 40.622 41.234 -0.612 RESID 190 (L): H 7.555 7.555 7.629 -0.074 RESID 191 (V): N 117.204 117.204 114.618 2.586 RESID 191 (V): C 177.419 177.419 178.810 -1.391 RESID 191 (V): CA 65.633 65.633 65.389 0.243 RESID 191 (V): CB 30.956 30.956 31.711 -0.755 RESID 191 (V): H 7.362 7.362 7.444 -0.082 RESID 192 (Q): N 117.410 117.410 121.430 -4.020 RESID 192 (Q): C 177.688 177.688 177.687 0.001 RESID 192 (Q): CA 58.390 58.390 58.569 -0.179 RESID 192 (Q): CB 27.993 27.993 28.627 -0.634 RESID 192 (Q): H 7.833 7.833 8.570 -0.737 RESID 193 (N): N 115.828 115.828 115.310 0.518 RESID 193 (N): C 174.885 174.885 173.974 0.911 RESID 193 (N): CA 52.412 52.412 52.794 -0.382 RESID 193 (N): CB 37.762 37.762 39.208 -1.446 RESID 193 (N): H 7.754 7.754 8.445 -0.691 RESID 194 (A): N 124.973 124.973 122.625 2.348 RESID 194 (A): C 175.707 175.707 176.792 -1.085 RESID 194 (A): CA 51.299 51.299 51.934 -0.635 RESID 194 (A): CB 17.899 17.899 19.622 -1.723 RESID 194 (A): H 7.223 7.223 7.474 -0.251 RESID 195 (N): N 119.681 119.681 119.706 -0.025 RESID 195 (N): C 172.979 172.979 175.357 -2.378 RESID 195 (N): CA 50.977 50.977 52.198 -1.221 RESID 195 (N): CB 34.826 34.826 37.617 -2.791 RESID 195 (N): H 8.998 8.998 8.255 0.743 RESID 196 (P): C 178.957 178.957 178.156 0.801 RESID 196 (P): CA 66.313 66.313 66.038 0.275 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.325 -0.353 RESID 197 (D): C 179.114 179.114 178.291 0.823 RESID 197 (D): CA 56.882 56.882 56.323 0.559 RESID 197 (D): CB 40.323 40.323 40.732 -0.409 RESID 197 (D): H 7.626 7.626 9.094 -1.468 RESID 198 (C): N 116.920 116.920 120.062 -3.142 RESID 198 (C): C 176.548 176.548 175.999 0.549 RESID 198 (C): CA 63.112 63.112 61.551 1.561 RESID 198 (C): CB 27.065 27.065 27.714 -0.649 RESID 198 (C): H 8.484 8.484 8.090 0.394 RESID 199 (K): N 122.047 122.047 121.160 0.887 RESID 199 (K): C 178.115 178.115 178.573 -0.458 RESID 199 (K): CA 60.964 60.964 60.105 0.859 RESID 199 (K): CB 31.374 31.374 32.382 -1.008 RESID 199 (K): H 9.403 9.403 8.595 0.808 RESID 200 (T): N 113.368 113.368 112.637 0.731 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.698 -0.185 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.301 0.121 RESID 201 (I): CA 63.967 63.967 63.968 -0.001 RESID 201 (I): CB 37.242 37.242 37.828 -0.585 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.395 -1.223 RESID 202 (L): C 180.658 180.658 178.980 1.678 RESID 202 (L): CA 57.088 57.088 57.713 -0.625 RESID 202 (L): CB 40.987 40.987 41.429 -0.442 RESID 202 (L): H 8.393 8.393 8.473 -0.080 RESID 203 (K): N 119.364 119.364 118.392 0.972 RESID 203 (K): C 178.347 178.347 177.088 1.259 RESID 203 (K): CA 58.297 58.297 57.898 0.399 RESID 203 (K): CB 30.704 30.704 32.575 -1.871 RESID 203 (K): H 8.407 8.407 8.450 -0.043 RESID 204 (A): N 120.509 120.509 121.031 -0.522 RESID 204 (A): C 178.811 178.811 177.613 1.198 RESID 204 (A): CA 52.929 52.929 51.788 1.141 RESID 204 (A): CB 17.493 17.493 19.330 -1.837 RESID 204 (A): H 7.076 7.076 7.416 -0.340 RESID 205 (L): N 118.566 118.566 120.263 -1.697 RESID 205 (L): C 178.468 178.468 177.484 0.984 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.396 41.396 42.803 -1.407 RESID 205 (L): H 7.325 7.325 7.188 0.137 RESID 206 (G): N 104.977 104.977 107.534 -2.557 RESID 206 (G): C 171.732 171.732 175.017 -3.285 RESID 206 (G): CA 43.912 43.912 44.321 -0.409 RESID 206 (G): H 7.392 7.392 8.385 -0.993 RESID 207 (P): C 178.103 178.103 177.597 0.506 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 106.976 3.014 RESID 208 (G): C 174.548 174.548 173.578 0.970 RESID 208 (G): CA 44.911 44.911 44.446 0.465 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 124.892 -1.221 RESID 209 (A): C 177.737 177.737 177.453 0.284 RESID 209 (A): CA 52.003 52.003 52.462 -0.459 RESID 209 (A): CB 18.649 18.649 19.466 -0.817 RESID 209 (A): H 7.060 7.060 7.808 -0.748 RESID 210 (T): N 113.573 113.573 118.717 -5.144 RESID 210 (T): C 175.876 175.876 175.905 -0.029 RESID 210 (T): CA 59.969 59.969 61.243 -1.274 RESID 210 (T): CB 70.921 70.921 70.073 0.848 RESID 210 (T): H 8.509 8.509 7.799 0.710 RESID 211 (L): N 122.818 122.818 125.726 -2.908 RESID 211 (L): C 179.156 179.156 178.331 0.825 RESID 211 (L): CA 57.717 57.717 58.371 -0.654 RESID 211 (L): CB 40.094 40.094 41.515 -1.421 RESID 211 (L): H 8.808 8.808 8.727 0.081 RESID 212 (E): N 117.954 117.954 118.412 -0.458 RESID 212 (E): C 179.562 179.562 178.984 0.578 RESID 212 (E): CA 59.912 59.912 60.092 -0.180 RESID 212 (E): CB 28.175 28.175 28.832 -0.658 RESID 212 (E): H 8.486 8.486 8.949 -0.463 RESID 213 (E): N 120.923 120.923 119.150 1.773 RESID 213 (E): C 180.145 180.145 179.219 0.926 RESID 213 (E): CA 59.008 59.008 59.333 -0.325 RESID 213 (E): CB 28.702 28.702 29.324 -0.622 RESID 213 (E): H 7.686 7.686 7.441 0.245 RESID 214 (M): N 120.367 120.367 119.093 1.274 RESID 214 (M): C 177.479 177.479 178.409 -0.930 RESID 214 (M): CA 59.799 59.799 59.761 0.038 RESID 214 (M): CB 32.189 32.189 32.684 -0.494 RESID 214 (M): H 8.438 8.438 8.438 -0.000 RESID 215 (M): N 117.265 117.265 119.302 -2.037 RESID 215 (M): C 179.727 179.727 178.164 1.563 RESID 215 (M): CA 58.940 58.940 58.542 0.398 RESID 215 (M): CB 31.807 31.807 32.087 -0.280 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 114.671 2.394 RESID 216 (T): C 176.723 176.723 177.267 -0.544 RESID 216 (T): CA 66.075 66.075 66.512 -0.437 RESID 216 (T): CB 68.120 68.120 68.600 -0.480 RESID 216 (T): H 8.238 8.238 7.966 0.272 RESID 217 (A): N 123.284 123.284 124.564 -1.280 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.442 -0.014 RESID 217 (A): CB 18.026 18.026 18.525 -0.499 RESID 217 (A): H 7.900 7.900 8.175 -0.275 RESID 218 (C): N 111.318 111.318 116.346 -5.028 RESID 218 (C): C 175.569 175.569 174.060 1.509 RESID 218 (C): CA 59.945 59.945 57.907 2.038 RESID 218 (C): CB 27.627 27.627 28.144 -0.517 RESID 218 (C): H 7.318 7.318 7.672 -0.354 RESID 219 (Q): N 122.549 122.549 121.250 1.299 RESID 219 (Q): C 176.515 176.515 176.275 0.240 RESID 219 (Q): CA 57.863 57.863 57.333 0.530 RESID 219 (Q): CB 27.685 27.685 28.912 -1.227 RESID 219 (Q): H 7.437 7.437 7.425 0.012 RESID 220 (G): N 110.115 110.115 113.697 -3.582 RESID 220 (G): C 174.546 174.546 174.034 0.512 RESID 220 (G): CA 44.931 44.931 45.435 -0.504 RESID 220 (G): H 8.555 8.555 8.680 -0.124 N HA C CA CB H RESID 3 (V): -0.414 ----- -0.283 -1.824 -2.151 -0.108 RESID 4 (Q): 0.753 ----- 1.000 0.123 -0.816 -0.262 RESID 5 (N): 0.998 ----- 0.009 -3.426 -0.912 0.037 RESID 6 (L): -2.804 ----- 1.307 -0.229 -1.419 -0.454 RESID 7 (Q): -1.572 ----- -0.039 0.209 -0.743 -0.465 RESID 8 (G): 0.559 ----- 0.273 -0.062 ----- 0.448 RESID 9 (Q): 1.027 ----- -0.327 -1.209 -0.672 -0.184 RESID 10 (M): -1.526 ----- -0.056 -0.660 -0.697 -0.216 RESID 11 (V): -3.622 ----- -0.046 0.283 -1.636 0.046 RESID 12 (H): -1.282 ----- ----- 0.782 0.925 0.141 RESID 13 (Q): -0.896 ----- 0.001 -0.435 0.604 0.172 RESID 14 (A): -2.922 ----- 0.122 -0.540 -1.585 -0.096 RESID 15 (I): -0.342 ----- -1.861 -0.252 -0.674 -0.260 RESID 16 (S): 1.218 ----- -0.006 -0.865 -1.181 -0.021 RESID 17 (P): ----- ----- 0.568 -0.390 -0.701 ----- RESID 18 (R): -0.087 ----- 0.740 -0.106 -0.626 0.246 RESID 19 (T): 1.188 ----- -0.769 -1.142 -0.726 0.229 RESID 20 (L): 0.034 ----- -0.286 -0.771 -1.268 -0.456 RESID 21 (N): -1.262 ----- -0.103 -0.934 -0.545 0.185 RESID 22 (A): -1.211 ----- ----- -0.687 -0.718 -0.337 RESID 23 (W): ----- ----- -2.202 -2.078 -0.551 ----- RESID 24 (V): 0.099 ----- 0.433 0.030 -0.545 0.089 RESID 25 (K): -3.462 ----- 0.058 -1.027 -1.532 0.179 RESID 26 (V): ----- ----- -0.321 -1.194 ----- ----- RESID 27 (V): 1.659 ----- 1.255 -0.833 -0.911 -0.140 RESID 28 (E): 1.037 ----- -0.611 -0.494 -0.536 0.610 RESID 29 (E): -2.153 ----- -0.342 -0.056 -0.333 -0.020 RESID 30 (K): -4.130 ----- 1.010 0.928 1.552 0.013 RESID 31 (A): 0.131 ----- -2.989 -1.963 -1.593 0.458 RESID 32 (F): 0.150 ----- 0.476 3.105 -1.237 0.020 RESID 33 (S): -5.141 ----- -1.172 -0.357 0.231 -0.311 RESID 34 (P): ----- ----- 0.180 0.335 -1.009 ----- RESID 35 (E): 0.492 ----- -1.160 -0.684 0.268 -0.248 RESID 36 (V): -2.524 ----- -1.168 -1.501 -0.531 0.169 RESID 37 (I): -0.948 ----- 0.407 0.025 -1.432 -0.083 RESID 38 (P): ----- ----- 1.347 -1.046 -1.760 ----- RESID 39 (M): -0.797 ----- -1.086 -0.040 -0.766 -0.583 RESID 40 (F): -0.101 ----- 1.433 -0.148 -1.220 -0.140 RESID 41 (S): 0.248 ----- 0.349 1.140 ----- 0.329 RESID 42 (A): -0.285 ----- 0.122 -0.280 -1.456 0.276 RESID 44 (S): 0.270 ----- 0.552 -0.047 -0.260 -0.198 RESID 45 (E): 1.944 ----- 0.563 0.207 -1.240 -0.173 RESID 46 (G): 3.531 ----- 0.564 0.180 ----- 0.639 RESID 47 (A): -4.627 ----- 1.207 0.665 -0.170 -0.087 RESID 48 (T): -6.642 ----- -0.110 -0.690 0.572 0.633 RESID 49 (P): ----- ----- -1.541 0.435 -1.941 ----- RESID 50 (Q): -0.873 ----- 0.943 0.627 0.051 -0.027 RESID 51 (D): 0.048 ----- -0.812 -0.107 0.140 0.198 RESID 52 (L): 0.382 ----- 0.011 -0.429 -2.299 -0.272 RESID 53 (N): 0.722 ----- 0.514 -0.123 -1.767 0.217 RESID 54 (T): 2.168 ----- 0.243 -0.104 -1.198 0.358 RESID 55 (M): 0.091 ----- 0.087 0.372 -0.452 -0.079 RESID 56 (L): 0.034 ----- -0.113 -0.481 -1.190 0.470 RESID 57 (N): -1.019 ----- -0.240 -1.556 -1.169 -0.180 RESID 58 (T): -3.247 ----- -0.968 -1.625 -0.152 -0.343 RESID 59 (V): 5.058 ----- -1.000 2.050 -1.277 -0.201 RESID 60 (G): 2.648 ----- -0.836 -2.363 ----- 0.640 RESID 61 (G): 0.492 ----- -1.460 -1.070 ----- -0.182 RESID 62 (H): -2.771 ----- ----- -0.609 0.604 0.460 RESID 63 (Q): -4.871 ----- 1.064 0.347 -1.478 0.364 RESID 64 (A): 0.113 ----- 1.355 -0.553 -1.141 0.167 RESID 65 (A): 0.250 ----- -0.066 -0.571 -1.039 -0.302 RESID 66 (M): -3.022 ----- 1.380 -2.782 -2.892 -0.152 RESID 67 (Q): 1.279 ----- 0.161 -0.778 -1.932 -0.062 RESID 68 (M): 0.988 ----- 0.748 0.651 -0.192 -0.175 RESID 69 (L): 3.215 ----- -0.473 0.506 -0.437 -0.183 RESID 70 (K): -0.670 ----- 0.147 -0.854 -1.460 -0.046 RESID 71 (E): 1.298 ----- 0.112 -0.057 -0.803 0.230 RESID 72 (T): 0.338 ----- -0.529 -0.402 -0.581 0.070 RESID 73 (I): 0.930 ----- -0.746 -0.705 -0.878 -0.248 RESID 74 (N): -0.680 ----- 1.199 -0.957 -1.323 -0.361 RESID 75 (E): 1.871 ----- 0.922 -0.411 -1.017 0.053 RESID 76 (E): 2.134 ----- 0.963 -0.668 -2.288 -0.010 RESID 77 (A): 3.030 ----- -0.695 -0.436 -1.347 0.306 RESID 78 (A): -0.509 ----- 1.135 -0.408 -1.480 -0.239 RESID 79 (E): 2.011 ----- 0.103 -0.804 -1.229 -0.036 RESID 80 (W): -1.378 ----- 1.664 0.703 -0.872 -0.447 RESID 81 (D): 1.246 ----- 0.194 0.274 -1.427 -0.010 RESID 82 (R): 2.338 ----- -0.452 0.523 -0.423 0.371 RESID 83 (L): -0.552 ----- -0.460 -1.746 -0.795 -0.176 RESID 84 (H): 1.674 ----- ----- -0.078 -2.318 -0.114 RESID 85 (P): ----- ----- 0.433 0.237 -1.271 ----- RESID 86 (V): 1.101 ----- 0.927 -0.930 -0.253 -0.123 RESID 87 (H): -0.156 ----- ----- -0.149 -1.595 0.248 RESID 88 (A): -0.126 ----- -0.736 -0.736 -0.973 -0.180 RESID 89 (G): 0.251 ----- -1.462 -0.080 ----- -0.339 RESID 90 (P): ----- ----- 0.823 -0.102 -1.307 ----- RESID 91 (I): 0.104 ----- -0.346 -0.036 -0.199 0.041 RESID 92 (A): 0.139 ----- -1.898 -0.865 -1.442 -0.100 RESID 93 (P): ----- ----- 0.983 -0.877 -1.246 ----- RESID 94 (G): 8.535 ----- 0.372 -0.038 ----- 0.468 RESID 95 (Q): 1.534 ----- 0.082 -0.262 -2.571 -0.106 RESID 96 (M): 1.348 ----- 0.643 0.076 -1.534 0.011 RESID 97 (R): -2.926 ----- -1.012 -1.768 -2.334 0.094 RESID 98 (E): -1.485 ----- -0.516 -1.028 -0.885 -0.088 RESID 99 (P): ----- ----- 0.765 0.195 ----- ----- RESID 100 (R): 1.607 ----- -0.011 -2.344 -2.100 1.080 RESID 101 (G): 7.877 ----- -0.031 0.625 ----- 2.350 RESID 102 (S): -0.487 ----- 1.110 -0.719 -1.008 0.766 RESID 103 (D): -0.468 ----- 1.711 -0.610 0.228 -0.053 RESID 104 (I): 7.061 ----- -3.804 1.285 -1.729 -0.101 RESID 105 (A): -5.701 ----- -0.327 -1.536 -1.554 -0.656 RESID 106 (G): -4.335 ----- -1.769 -0.816 ----- -0.374 RESID 107 (T): -1.358 ----- 1.224 -1.477 -0.748 0.231 RESID 108 (T): -5.423 ----- -0.708 -1.144 -0.906 -0.520 RESID 109 (S): -3.609 ----- 0.912 -3.589 1.206 -0.861 RESID 110 (T): -3.825 ----- 0.431 -2.486 0.544 0.456 RESID 111 (L): -2.726 ----- 0.008 -1.391 -1.534 0.140 RESID 112 (Q): -1.803 ----- 1.778 -0.585 -0.910 -0.646 RESID 113 (E): 2.521 ----- -1.292 -0.975 -0.378 -0.881 RESID 114 (Q): -1.399 ----- -0.537 0.207 -1.972 -0.269 RESID 115 (I): -1.595 ----- 1.404 0.192 -0.457 -0.069 RESID 116 (G): 3.322 ----- -0.724 -0.145 ----- -0.122 RESID 117 (W): -1.579 ----- 0.701 1.928 -2.454 0.159 RESID 118 (M): -1.180 ----- 0.122 0.436 0.914 0.093 RESID 119 (T): -4.302 ----- -0.770 -0.831 -0.126 -0.003 RESID 120 (H): 0.097 ----- ----- -0.275 -3.091 -0.599 RESID 121 (N): -0.639 ----- -1.249 -2.354 0.666 -0.338 RESID 123 (P): ----- ----- 1.240 0.462 -0.446 ----- RESID 124 (I): 0.569 ----- 1.578 0.669 -1.167 -0.379 RESID 125 (P): ----- ----- -0.086 0.385 -2.257 ----- RESID 126 (V): -2.819 ----- -0.636 -0.181 -0.829 0.923 RESID 127 (G): -1.828 ----- -0.924 -0.487 ----- -0.709 RESID 128 (E): -0.383 ----- 0.783 -1.158 -1.050 -0.079 RESID 129 (I): 1.433 ----- -1.147 -0.151 -0.505 0.059 RESID 130 (Y): -2.307 ----- 1.166 -4.660 -1.962 -0.473 RESID 131 (K): -2.711 ----- -0.841 0.215 -1.094 0.077 RESID 132 (R): -1.626 ----- 0.423 -0.134 -1.664 -0.324 RESID 133 (W): 3.676 ----- -0.530 -0.888 -0.123 0.297 RESID 134 (I): -0.360 ----- -0.059 -0.818 -0.564 0.443 RESID 135 (I): 1.549 ----- 0.374 0.378 -1.099 0.596 RESID 136 (L): 2.001 ----- 1.831 0.322 -1.095 -0.021 RESID 137 (G): 1.534 ----- -0.575 -0.041 ----- 0.111 RESID 138 (L): 0.552 ----- 0.207 -0.180 -0.600 1.007 RESID 139 (N): 0.196 ----- 0.376 0.007 0.186 0.280 RESID 140 (K): -0.854 ----- -0.118 1.062 -0.397 -0.064 RESID 141 (I): 0.005 ----- 0.706 -0.843 -0.697 -0.010 RESID 142 (V): -1.782 ----- 1.133 -0.995 -1.142 0.205 RESID 143 (R): -0.110 ----- -0.911 -0.985 -1.154 -0.503 RESID 144 (M): -0.935 ----- 0.032 -0.896 -1.217 0.081 RESID 145 (Y): -0.605 ----- -0.227 -1.615 0.565 -0.134 RESID 146 (S): 7.692 ----- ----- -1.310 -0.337 0.233 RESID 147 (P): ----- ----- 0.929 -0.306 -0.480 ----- RESID 148 (T): -2.130 ----- -0.317 -2.148 -0.461 0.003 RESID 149 (S): -2.799 ----- 2.456 0.422 -0.746 0.110 RESID 150 (I): 2.566 ----- -1.081 -1.354 -0.597 0.020 RESID 151 (L): -1.765 ----- 0.837 -1.279 -1.139 -0.331 RESID 152 (D): 2.870 ----- 0.365 0.591 0.890 -0.722 RESID 153 (I): -1.603 ----- -0.902 -1.197 -1.071 -0.091 RESID 154 (R): -2.389 ----- 0.780 -0.329 -1.224 0.241 RESID 155 (Q): 1.306 ----- 0.888 -0.832 -2.685 -0.008 RESID 156 (G): 3.384 ----- -1.366 1.244 ----- 0.715 RESID 157 (P): ----- ----- -0.330 0.558 -2.421 ----- RESID 158 (K): -1.860 ----- -0.063 -1.533 -1.820 0.442 RESID 159 (E): 3.876 ----- -0.128 -0.642 0.696 -0.621 RESID 160 (P): ----- ----- 0.600 -0.244 -0.567 ----- RESID 161 (F): 3.324 ----- -0.132 0.185 -1.299 0.228 RESID 162 (R): -1.473 ----- -0.498 0.251 0.011 0.675 RESID 163 (D): -1.064 ----- 0.503 0.110 -1.339 -0.826 RESID 164 (Y): 2.936 ----- -1.792 -1.870 -0.882 -0.076 RESID 165 (V): 1.563 ----- 0.105 -0.917 -0.571 0.222 RESID 166 (D): -1.532 ----- 0.211 -0.179 -0.168 -0.323 RESID 167 (R): -0.042 ----- 0.096 0.641 -0.062 -0.068 RESID 168 (F): 3.102 ----- 0.165 -0.181 -0.365 0.361 RESID 169 (Y): -2.720 ----- 1.579 0.899 -2.156 -0.130 RESID 170 (K): 1.512 ----- 0.480 -0.416 -0.906 -0.164 RESID 171 (T): 0.858 ----- -0.782 -0.151 -0.762 -0.268 RESID 172 (L): 0.431 ----- 0.183 -0.321 -0.408 -0.185 RESID 173 (R): -0.968 ----- 0.209 -0.782 -0.930 -0.038 RESID 174 (A): 3.236 ----- 1.510 0.823 -1.428 0.254 RESID 175 (E): -0.871 ----- ----- 1.449 -1.480 0.561 RESID 176 (Q): ----- ----- 1.813 1.123 0.253 ----- RESID 177 (A): -1.514 ----- 1.525 1.903 -3.130 0.264 RESID 178 (S): -0.035 ----- -1.673 -0.177 -1.178 -0.452 RESID 179 (Q): -1.108 ----- ----- -2.738 -0.075 -0.568 RESID 182 (K): ----- ----- -1.695 ----- ----- ----- RESID 183 (N): 0.526 ----- -1.565 -2.551 -0.224 0.052 RESID 184 (A): 1.747 ----- -1.060 -1.839 -0.284 0.486 RESID 185 (A): 1.124 ----- -0.376 -2.593 -0.938 0.375 RESID 186 (T): 3.484 ----- -1.064 -1.094 -0.216 0.053 RESID 187 (E): -0.641 ----- 0.194 0.511 -1.905 0.346 RESID 188 (T): 3.149 ----- 0.559 1.147 -2.043 -0.526 RESID 189 (L): -1.145 ----- -0.270 -0.959 -0.704 -0.005 RESID 190 (L): 0.614 ----- 2.499 -0.338 -0.612 -0.074 RESID 191 (V): 2.586 ----- -1.391 0.243 -0.755 -0.082 RESID 192 (Q): -4.020 ----- 0.001 -0.179 -0.634 -0.737 RESID 193 (N): 0.518 ----- 0.911 -0.382 -1.446 -0.691 RESID 194 (A): 2.348 ----- -1.085 -0.635 -1.723 -0.251 RESID 195 (N): -0.025 ----- -2.378 -1.221 -2.791 0.743 RESID 196 (P): ----- ----- 0.801 0.275 -0.610 ----- RESID 197 (D): -0.353 ----- 0.823 0.559 -0.409 -1.468 RESID 198 (C): -3.142 ----- 0.549 1.561 -0.649 0.394 RESID 199 (K): 0.887 ----- -0.458 0.859 -1.008 0.808 RESID 200 (T): 0.731 ----- -0.140 0.457 -0.108 -0.185 RESID 201 (I): 0.997 ----- 0.121 -0.001 -0.585 -0.340 RESID 202 (L): -1.223 ----- 1.678 -0.625 -0.442 -0.080 RESID 203 (K): 0.972 ----- 1.259 0.399 -1.871 -0.043 RESID 204 (A): -0.522 ----- 1.198 1.141 -1.837 -0.340 RESID 205 (L): -1.697 ----- 0.984 1.776 -1.407 0.137 RESID 206 (G): -2.557 ----- -3.285 -0.409 ----- -0.993 RESID 207 (P): ----- ----- 0.506 -0.900 -1.158 ----- RESID 208 (G): 3.014 ----- 0.970 0.465 ----- 0.371 RESID 209 (A): -1.221 ----- 0.284 -0.459 -0.817 -0.748 RESID 210 (T): -5.144 ----- -0.029 -1.274 0.848 0.710 RESID 211 (L): -2.908 ----- 0.825 -0.654 -1.421 0.081 RESID 212 (E): -0.458 ----- 0.578 -0.180 -0.658 -0.463 RESID 213 (E): 1.773 ----- 0.926 -0.325 -0.622 0.245 RESID 214 (M): 1.274 ----- -0.930 0.038 -0.494 -0.000 RESID 215 (M): -2.037 ----- 1.563 0.398 -0.280 0.276 RESID 216 (T): 2.394 ----- -0.544 -0.437 -0.480 0.272 RESID 217 (A): -1.280 ----- 0.992 -0.014 -0.499 -0.275 RESID 218 (C): -5.028 ----- 1.509 2.038 -0.517 -0.354 RESID 219 (Q): 1.299 ----- 0.240 0.530 -1.227 0.012 RESID 220 (G): -3.582 ----- 0.512 -0.504 ----- -0.124 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 196 Average Difference: 0.107 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 206 Average Difference: -0.065 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 214 Average Difference: 0.370 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 196 Average Difference: 0.924 +/- 0.851 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 196 Average Difference: 0.005 +/- 0.425 ppm ############################################################################ For conformer 87: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.954 4.837 RESID 2 (I): C 175.063 175.063 174.583 0.480 RESID 2 (I): CA 60.065 60.065 59.673 0.392 RESID 2 (I): CB 36.867 36.867 41.270 -4.402 RESID 2 (I): H 8.831 8.831 7.984 0.847 RESID 3 (V): N 123.354 123.354 123.606 -0.252 RESID 3 (V): C 173.617 173.617 173.898 -0.281 RESID 3 (V): CA 58.823 58.823 60.609 -1.786 RESID 3 (V): CB 34.329 34.329 36.447 -2.118 RESID 3 (V): H 8.860 8.860 9.035 -0.175 RESID 4 (Q): N 122.481 122.481 122.040 0.441 RESID 4 (Q): C 176.888 176.888 175.663 1.225 RESID 4 (Q): CA 54.550 54.550 54.612 -0.062 RESID 4 (Q): CB 29.830 29.830 30.732 -0.902 RESID 4 (Q): H 8.296 8.296 8.520 -0.224 RESID 5 (N): N 124.947 124.947 123.065 1.882 RESID 5 (N): C 177.119 177.119 177.397 -0.278 RESID 5 (N): CA 50.735 50.735 53.640 -2.905 RESID 5 (N): CB 38.044 38.044 39.528 -1.484 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 124.122 -4.939 RESID 6 (L): C 178.117 178.117 176.676 1.441 RESID 6 (L): CA 56.988 56.988 57.119 -0.131 RESID 6 (L): CB 40.486 40.486 42.088 -1.602 RESID 6 (L): H 8.105 8.105 8.683 -0.578 RESID 7 (Q): N 116.388 116.388 117.703 -1.315 RESID 7 (Q): C 176.227 176.227 176.275 -0.048 RESID 7 (Q): CA 55.791 55.791 55.521 0.270 RESID 7 (Q): CB 27.704 27.704 28.052 -0.348 RESID 7 (Q): H 7.501 7.501 8.146 -0.645 RESID 8 (G): N 108.183 108.183 107.023 1.160 RESID 8 (G): C 174.173 174.173 173.900 0.273 RESID 8 (G): CA 45.064 45.064 45.236 -0.172 RESID 8 (G): H 8.026 8.026 7.630 0.396 RESID 9 (Q): N 120.487 120.487 119.114 1.373 RESID 9 (Q): C 175.131 175.131 175.559 -0.428 RESID 9 (Q): CA 53.886 53.886 55.079 -1.193 RESID 9 (Q): CB 28.735 28.735 29.225 -0.490 RESID 9 (Q): H 7.851 7.851 8.015 -0.164 RESID 10 (M): N 121.210 121.210 123.167 -1.957 RESID 10 (M): C 175.932 175.932 176.321 -0.389 RESID 10 (M): CA 53.785 53.785 54.416 -0.631 RESID 10 (M): CB 30.347 30.347 31.098 -0.751 RESID 10 (M): H 8.400 8.400 8.621 -0.221 RESID 11 (V): N 120.416 120.416 116.165 4.251 RESID 11 (V): C 174.205 174.205 173.824 0.381 RESID 11 (V): CA 59.235 59.235 58.461 0.774 RESID 11 (V): CB 34.596 34.596 35.297 -0.701 RESID 11 (V): H 9.040 9.040 8.930 0.110 RESID 12 (H): N 121.909 121.909 121.797 0.112 RESID 12 (H): CA 56.870 56.870 55.838 1.032 RESID 12 (H): CB 31.668 31.668 31.038 0.630 RESID 12 (H): H 8.642 8.642 8.733 -0.091 RESID 13 (Q): N 126.082 126.082 126.933 -0.851 RESID 13 (Q): C 173.720 173.720 174.064 -0.344 RESID 13 (Q): CA 53.626 53.626 54.080 -0.454 RESID 13 (Q): CB 31.475 31.475 30.682 0.793 RESID 13 (Q): H 7.896 7.896 7.756 0.140 RESID 14 (A): N 125.781 125.781 126.801 -1.020 RESID 14 (A): C 178.131 178.131 177.836 0.295 RESID 14 (A): CA 51.739 51.739 52.199 -0.460 RESID 14 (A): CB 18.009 18.009 19.659 -1.650 RESID 14 (A): H 8.247 8.247 8.287 -0.040 RESID 15 (I): N 121.877 121.877 122.986 -1.109 RESID 15 (I): C 174.650 174.650 176.453 -1.803 RESID 15 (I): CA 61.603 61.603 61.788 -0.185 RESID 15 (I): CB 37.613 37.613 38.172 -0.559 RESID 15 (I): H 8.202 8.202 8.520 -0.318 RESID 16 (S): N 123.697 123.697 123.009 0.688 RESID 16 (S): C 174.298 174.298 174.288 0.010 RESID 16 (S): CA 55.836 55.836 57.650 -1.814 RESID 16 (S): CB 63.057 63.057 63.392 -0.335 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.444 0.383 RESID 17 (P): CA 64.869 64.869 65.562 -0.693 RESID 17 (P): CB 31.142 31.142 32.008 -0.866 RESID 18 (R): N 116.504 116.504 117.194 -0.690 RESID 18 (R): C 179.351 179.351 178.194 1.157 RESID 18 (R): CA 58.833 58.833 59.459 -0.625 RESID 18 (R): CB 28.926 28.926 29.997 -1.071 RESID 18 (R): H 7.897 7.897 8.568 -0.671 RESID 19 (T): N 119.908 119.908 117.757 2.151 RESID 19 (T): C 175.817 175.817 176.724 -0.907 RESID 19 (T): CA 65.762 65.762 66.684 -0.922 RESID 19 (T): CB 67.762 67.762 68.421 -0.659 RESID 19 (T): H 7.618 7.618 7.343 0.275 RESID 20 (L): N 121.346 121.346 122.370 -1.024 RESID 20 (L): C 178.591 178.591 179.265 -0.674 RESID 20 (L): CA 57.830 57.830 58.409 -0.579 RESID 20 (L): CB 40.426 40.426 41.655 -1.229 RESID 20 (L): H 7.956 7.956 8.597 -0.641 RESID 21 (N): N 116.331 116.331 117.488 -1.157 RESID 21 (N): C 177.526 177.526 177.451 0.075 RESID 21 (N): CA 55.679 55.679 56.480 -0.800 RESID 21 (N): CB 37.657 37.657 38.816 -1.159 RESID 21 (N): H 8.517 8.517 8.302 0.215 RESID 22 (A): N 122.526 122.526 123.513 -0.987 RESID 22 (A): CA 54.428 54.428 55.186 -0.758 RESID 22 (A): CB 17.409 17.409 18.031 -0.622 RESID 22 (A): H 7.702 7.702 7.981 -0.279 RESID 23 (W): C 175.906 175.906 178.101 -2.195 RESID 23 (W): CA 58.122 58.122 60.138 -2.016 RESID 23 (W): CB 29.341 29.341 29.895 -0.554 RESID 24 (V): N 118.480 118.480 118.340 0.140 RESID 24 (V): C 178.306 178.306 177.853 0.453 RESID 24 (V): CA 66.097 66.097 66.072 0.025 RESID 24 (V): CB 30.675 30.675 31.200 -0.525 RESID 24 (V): H 8.221 8.221 8.112 0.109 RESID 25 (K): N 118.035 118.035 121.516 -3.481 RESID 25 (K): C 178.704 178.704 178.635 0.069 RESID 25 (K): CA 58.386 58.386 59.442 -1.056 RESID 25 (K): CB 30.792 30.792 32.343 -1.551 RESID 25 (K): H 7.698 7.698 7.515 0.183 RESID 26 (V): C 177.469 177.469 178.003 -0.534 RESID 26 (V): CA 65.601 65.601 66.646 -1.045 RESID 27 (V): N 120.533 120.533 118.845 1.688 RESID 27 (V): C 179.017 179.017 177.706 1.311 RESID 27 (V): CA 65.302 65.302 66.094 -0.792 RESID 27 (V): CB 29.846 29.846 30.700 -0.854 RESID 27 (V): H 7.246 7.246 7.371 -0.125 RESID 28 (E): N 119.999 119.999 119.291 0.708 RESID 28 (E): C 178.548 178.548 179.328 -0.780 RESID 28 (E): CA 58.829 58.829 59.358 -0.529 RESID 28 (E): CB 28.996 28.996 29.551 -0.555 RESID 28 (E): H 8.163 8.163 7.592 0.571 RESID 29 (E): N 116.358 116.358 118.284 -1.926 RESID 29 (E): C 178.425 178.425 178.655 -0.230 RESID 29 (E): CA 58.042 58.042 58.114 -0.071 RESID 29 (E): CB 29.953 29.953 30.451 -0.498 RESID 29 (E): H 8.002 8.002 8.037 -0.035 RESID 30 (K): N 115.943 115.943 119.585 -3.642 RESID 30 (K): C 176.723 176.723 175.874 0.849 RESID 30 (K): CA 54.979 54.979 53.979 1.000 RESID 30 (K): CB 31.428 31.428 30.188 1.240 RESID 30 (K): H 8.310 8.310 8.260 0.050 RESID 31 (A): N 123.665 123.665 123.416 0.249 RESID 31 (A): C 174.015 174.015 176.803 -2.788 RESID 31 (A): CA 52.642 52.642 54.527 -1.885 RESID 31 (A): CB 16.588 16.588 18.600 -2.012 RESID 31 (A): H 7.781 7.781 7.325 0.456 RESID 32 (F): N 113.862 113.862 117.281 -3.419 RESID 32 (F): C 174.661 174.661 174.568 0.093 RESID 32 (F): CA 57.609 57.609 56.103 1.506 RESID 32 (F): CB 36.578 36.578 38.208 -1.630 RESID 32 (F): H 7.179 7.179 8.196 -1.017 RESID 33 (S): N 114.864 114.864 117.568 -2.704 RESID 33 (S): C 173.330 173.330 174.743 -1.413 RESID 33 (S): CA 56.575 56.575 55.863 0.712 RESID 33 (S): CB 62.710 62.710 64.177 -1.467 RESID 33 (S): H 7.105 7.105 7.589 -0.484 RESID 34 (P): C 178.587 178.587 178.123 0.464 RESID 34 (P): CA 65.758 65.758 65.234 0.524 RESID 34 (P): CB 30.853 30.853 31.762 -0.909 RESID 35 (E): N 116.240 116.240 118.043 -1.803 RESID 35 (E): C 177.344 177.344 178.378 -1.034 RESID 35 (E): CA 58.325 58.325 58.725 -0.400 RESID 35 (E): CB 28.896 28.896 29.101 -0.205 RESID 35 (E): H 8.506 8.506 7.713 0.793 RESID 36 (V): N 117.206 117.206 119.740 -2.534 RESID 36 (V): C 176.812 176.812 177.137 -0.325 RESID 36 (V): CA 64.643 64.643 66.043 -1.400 RESID 36 (V): CB 30.708 30.708 32.083 -1.375 RESID 36 (V): H 8.179 8.179 7.801 0.378 RESID 37 (I): N 119.576 119.576 120.428 -0.852 RESID 37 (I): C 175.364 175.364 174.854 0.510 RESID 37 (I): CA 67.294 67.294 67.284 0.010 RESID 37 (I): CB 34.031 34.031 35.542 -1.511 RESID 37 (I): H 7.438 7.438 7.572 -0.134 RESID 38 (P): C 180.208 180.208 179.050 1.158 RESID 38 (P): CA 64.991 64.991 65.952 -0.961 RESID 38 (P): CB 29.647 29.647 31.589 -1.942 RESID 39 (M): N 116.413 116.413 116.595 -0.182 RESID 39 (M): C 177.328 177.328 178.318 -0.990 RESID 39 (M): CA 57.774 57.774 57.410 0.364 RESID 39 (M): CB 31.107 31.107 31.616 -0.509 RESID 39 (M): H 7.024 7.024 7.528 -0.504 RESID 40 (F): N 120.989 120.989 121.017 -0.028 RESID 40 (F): C 178.739 178.739 177.297 1.442 RESID 40 (F): CA 61.458 61.458 61.661 -0.203 RESID 40 (F): CB 37.571 37.571 38.937 -1.366 RESID 40 (F): H 8.736 8.736 8.982 -0.246 RESID 41 (S): N 114.834 114.834 115.650 -0.816 RESID 41 (S): C 175.784 175.784 175.775 0.009 RESID 41 (S): CA 61.979 61.979 61.458 0.521 RESID 41 (S): H 8.329 8.329 8.188 0.141 RESID 42 (A): N 122.458 122.458 123.712 -1.254 RESID 42 (A): C 180.324 180.324 180.399 -0.075 RESID 42 (A): CA 54.372 54.372 54.484 -0.112 RESID 42 (A): CB 17.418 17.418 18.933 -1.514 RESID 42 (A): H 7.710 7.710 7.458 0.252 RESID 44 (S): N 109.668 109.668 112.599 -2.931 RESID 44 (S): C 174.789 174.789 173.816 0.973 RESID 44 (S): CA 57.032 57.032 58.099 -1.067 RESID 44 (S): CB 62.801 62.801 62.674 0.127 RESID 44 (S): H 7.079 7.079 7.543 -0.464 RESID 45 (E): N 125.622 125.622 121.887 3.735 RESID 45 (E): C 178.227 178.227 177.495 0.732 RESID 45 (E): CA 57.752 57.752 57.518 0.234 RESID 45 (E): CB 28.288 28.288 29.170 -0.882 RESID 45 (E): H 7.015 7.015 7.216 -0.201 RESID 46 (G): N 115.828 115.828 110.915 4.913 RESID 46 (G): C 174.318 174.318 173.942 0.376 RESID 46 (G): CA 45.438 45.438 45.184 0.254 RESID 46 (G): H 9.212 9.212 8.612 0.600 RESID 47 (A): N 120.284 120.284 124.664 -4.380 RESID 47 (A): C 178.457 178.457 177.076 1.381 RESID 47 (A): CA 52.699 52.699 52.088 0.611 RESID 47 (A): CB 19.291 19.291 19.532 -0.241 RESID 47 (A): H 7.416 7.416 7.458 -0.042 RESID 48 (T): N 109.449 109.449 116.210 -6.761 RESID 48 (T): C 174.625 174.625 174.556 0.069 RESID 48 (T): CA 59.499 59.499 60.440 -0.941 RESID 48 (T): CB 68.913 68.913 68.601 0.312 RESID 48 (T): H 8.718 8.718 8.186 0.532 RESID 49 (P): C 176.943 176.943 178.456 -1.513 RESID 49 (P): CA 66.751 66.751 66.266 0.485 RESID 49 (P): CB 29.736 29.736 31.642 -1.906 RESID 50 (Q): N 116.424 116.424 117.264 -0.840 RESID 50 (Q): C 178.919 178.919 177.819 1.100 RESID 50 (Q): CA 59.693 59.693 59.145 0.548 RESID 50 (Q): CB 28.084 28.084 28.267 -0.183 RESID 50 (Q): H 8.342 8.342 7.947 0.395 RESID 51 (D): N 120.826 120.826 120.404 0.422 RESID 51 (D): C 178.224 178.224 179.043 -0.819 RESID 51 (D): CA 57.228 57.228 57.282 -0.054 RESID 51 (D): CB 40.617 40.617 40.573 0.044 RESID 51 (D): H 7.919 7.919 7.671 0.248 RESID 52 (L): N 120.317 120.317 119.660 0.657 RESID 52 (L): C 178.982 178.982 179.113 -0.131 RESID 52 (L): CA 57.690 57.690 58.181 -0.492 RESID 52 (L): CB 39.442 39.442 41.781 -2.339 RESID 52 (L): H 8.039 8.039 8.337 -0.298 RESID 53 (N): N 118.163 118.163 117.230 0.933 RESID 53 (N): C 178.149 178.149 177.556 0.593 RESID 53 (N): CA 56.040 56.040 56.059 -0.019 RESID 53 (N): CB 36.716 36.716 38.554 -1.838 RESID 53 (N): H 8.595 8.595 8.400 0.195 RESID 54 (T): N 120.183 120.183 118.045 2.138 RESID 54 (T): C 177.093 177.093 176.354 0.739 RESID 54 (T): CA 66.747 66.747 67.071 -0.324 RESID 54 (T): CB 67.605 67.605 68.926 -1.321 RESID 54 (T): H 8.362 8.362 8.032 0.330 RESID 55 (M): N 120.374 120.374 119.388 0.986 RESID 55 (M): C 179.477 179.477 179.295 0.182 RESID 55 (M): CA 59.922 59.922 57.943 1.979 RESID 55 (M): CB 32.091 32.091 31.558 0.533 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.132 0.902 RESID 56 (L): C 178.977 178.977 179.414 -0.437 RESID 56 (L): CA 57.690 57.690 57.566 0.124 RESID 56 (L): CB 40.223 40.223 41.331 -1.108 RESID 56 (L): H 8.525 8.525 8.050 0.475 RESID 57 (N): N 116.447 116.447 118.589 -2.142 RESID 57 (N): C 177.102 177.102 177.747 -0.645 RESID 57 (N): CA 54.773 54.773 56.027 -1.254 RESID 57 (N): CB 37.490 37.490 38.702 -1.212 RESID 57 (N): H 8.375 8.375 8.650 -0.275 RESID 58 (T): N 111.724 111.724 114.767 -3.043 RESID 58 (T): C 174.958 174.958 175.670 -0.712 RESID 58 (T): CA 63.653 63.653 65.262 -1.609 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.871 -0.388 RESID 59 (V): N 120.153 120.153 115.749 4.404 RESID 59 (V): C 175.994 175.994 176.647 -0.653 RESID 59 (V): CA 62.564 62.564 60.532 2.032 RESID 59 (V): CB 30.523 30.523 31.253 -0.730 RESID 59 (V): H 7.307 7.307 7.551 -0.244 RESID 60 (G): N 113.309 113.309 111.060 2.249 RESID 60 (G): C 174.472 174.472 175.261 -0.789 RESID 60 (G): CA 44.892 44.892 47.310 -2.418 RESID 60 (G): H 8.197 8.197 7.507 0.690 RESID 61 (G): N 108.981 108.981 108.567 0.414 RESID 61 (G): C 173.931 173.931 175.423 -1.492 RESID 61 (G): CA 44.938 44.938 45.993 -1.055 RESID 61 (G): H 8.205 8.205 8.398 -0.193 RESID 62 (H): N 119.423 119.423 122.906 -3.483 RESID 62 (H): CA 55.375 55.375 55.741 -0.366 RESID 62 (H): CB 28.338 28.338 27.951 0.387 RESID 62 (H): H 8.249 8.249 7.800 0.449 RESID 63 (Q): N 120.112 120.112 125.369 -5.257 RESID 63 (Q): C 178.619 178.619 177.046 1.573 RESID 63 (Q): CA 60.016 60.016 59.158 0.858 RESID 63 (Q): CB 27.470 27.470 28.336 -0.866 RESID 63 (Q): H 8.312 8.312 8.006 0.306 RESID 64 (A): N 122.070 122.070 121.935 0.135 RESID 64 (A): C 180.645 180.645 179.189 1.456 RESID 64 (A): CA 54.363 54.363 54.456 -0.093 RESID 64 (A): CB 16.830 16.830 17.626 -0.796 RESID 64 (A): H 8.646 8.646 8.447 0.199 RESID 65 (A): N 122.101 122.101 121.719 0.382 RESID 65 (A): C 179.165 179.165 179.223 -0.058 RESID 65 (A): CA 54.323 54.323 54.998 -0.675 RESID 65 (A): CB 17.403 17.403 18.566 -1.163 RESID 65 (A): H 7.938 7.938 8.255 -0.317 RESID 66 (M): N 115.922 115.922 118.470 -2.548 RESID 66 (M): C 179.437 179.437 178.351 1.086 RESID 66 (M): CA 56.210 56.210 58.287 -2.077 RESID 66 (M): CB 29.680 29.680 32.030 -2.350 RESID 66 (M): H 8.328 8.328 8.477 -0.149 RESID 67 (Q): N 120.598 120.598 118.417 2.181 RESID 67 (Q): C 178.374 178.374 178.449 -0.075 RESID 67 (Q): CA 58.420 58.420 58.795 -0.375 RESID 67 (Q): CB 26.882 26.882 28.175 -1.293 RESID 67 (Q): H 8.174 8.174 8.184 -0.010 RESID 68 (M): N 119.693 119.693 120.491 -0.798 RESID 68 (M): C 179.669 179.669 178.410 1.259 RESID 68 (M): CA 58.406 58.406 57.733 0.673 RESID 68 (M): CB 31.717 31.717 32.177 -0.460 RESID 68 (M): H 7.557 7.557 7.682 -0.125 RESID 69 (L): N 123.248 123.248 119.901 3.347 RESID 69 (L): C 178.454 178.454 178.851 -0.397 RESID 69 (L): CA 58.521 58.521 58.002 0.519 RESID 69 (L): CB 40.712 40.712 41.240 -0.528 RESID 69 (L): H 8.287 8.287 8.390 -0.103 RESID 70 (K): N 119.528 119.528 120.125 -0.597 RESID 70 (K): C 178.891 178.891 178.629 0.262 RESID 70 (K): CA 59.369 59.369 60.391 -1.022 RESID 70 (K): CB 30.800 30.800 32.271 -1.471 RESID 70 (K): H 8.306 8.306 8.353 -0.047 RESID 71 (E): N 119.059 119.059 118.151 0.908 RESID 71 (E): C 179.464 179.464 179.215 0.249 RESID 71 (E): CA 59.103 59.103 59.054 0.049 RESID 71 (E): CB 28.395 28.395 29.140 -0.745 RESID 71 (E): H 8.163 8.163 7.928 0.235 RESID 72 (T): N 117.976 117.976 116.894 1.082 RESID 72 (T): C 175.916 175.916 176.491 -0.575 RESID 72 (T): CA 66.907 66.907 67.326 -0.419 RESID 72 (T): CB 68.163 68.163 68.670 -0.507 RESID 72 (T): H 7.794 7.794 7.673 0.121 RESID 73 (I): N 122.293 122.293 122.031 0.262 RESID 73 (I): C 176.844 176.844 177.585 -0.741 RESID 73 (I): CA 65.347 65.347 65.771 -0.424 RESID 73 (I): CB 37.020 37.020 37.840 -0.820 RESID 73 (I): H 8.260 8.260 8.584 -0.324 RESID 74 (N): N 116.956 116.956 118.141 -1.185 RESID 74 (N): C 178.642 178.642 177.608 1.034 RESID 74 (N): CA 55.588 55.588 56.766 -1.178 RESID 74 (N): CB 37.023 37.023 38.188 -1.165 RESID 74 (N): H 8.165 8.165 8.575 -0.410 RESID 75 (E): N 122.128 122.128 120.678 1.450 RESID 75 (E): C 179.549 179.549 178.606 0.943 RESID 75 (E): CA 58.896 58.896 59.072 -0.176 RESID 75 (E): CB 28.408 28.408 29.207 -0.799 RESID 75 (E): H 7.915 7.915 7.860 0.055 RESID 76 (E): N 120.857 120.857 118.943 1.914 RESID 76 (E): C 179.419 179.419 178.599 0.820 RESID 76 (E): CA 57.647 57.647 58.371 -0.724 RESID 76 (E): CB 26.078 26.078 28.395 -2.317 RESID 76 (E): H 8.090 8.090 8.103 -0.013 RESID 77 (A): N 124.318 124.318 121.290 3.028 RESID 77 (A): C 178.886 178.886 179.574 -0.688 RESID 77 (A): CA 54.437 54.437 54.864 -0.427 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.934 0.312 RESID 78 (A): N 119.667 119.667 120.560 -0.893 RESID 78 (A): C 181.374 181.374 179.965 1.409 RESID 78 (A): CA 54.261 54.261 54.970 -0.709 RESID 78 (A): CB 16.777 16.777 18.232 -1.454 RESID 78 (A): H 7.439 7.439 7.723 -0.284 RESID 79 (E): N 121.472 121.472 118.961 2.511 RESID 79 (E): C 178.435 178.435 178.517 -0.082 RESID 79 (E): CA 58.099 58.099 58.934 -0.835 RESID 79 (E): CB 28.086 28.086 29.621 -1.535 RESID 79 (E): H 7.696 7.696 7.619 0.077 RESID 80 (W): N 121.572 121.572 122.338 -0.766 RESID 80 (W): C 179.617 179.617 177.973 1.644 RESID 80 (W): CA 61.361 61.361 60.501 0.860 RESID 80 (W): CB 28.839 28.839 29.780 -0.941 RESID 80 (W): H 8.413 8.413 8.714 -0.301 RESID 81 (D): N 120.002 120.002 118.357 1.645 RESID 81 (D): C 178.558 178.558 178.272 0.286 RESID 81 (D): CA 57.136 57.136 57.068 0.068 RESID 81 (D): CB 38.951 38.951 40.908 -1.957 RESID 81 (D): H 8.161 8.161 8.172 -0.011 RESID 82 (R): N 121.010 121.010 118.264 2.746 RESID 82 (R): C 178.218 178.218 178.462 -0.244 RESID 82 (R): CA 58.773 58.773 58.145 0.628 RESID 82 (R): CB 29.605 29.605 29.944 -0.339 RESID 82 (R): H 7.766 7.766 7.466 0.300 RESID 83 (L): N 117.107 117.107 118.470 -1.363 RESID 83 (L): C 176.303 176.303 177.172 -0.869 RESID 83 (L): CA 54.728 54.728 56.605 -1.877 RESID 83 (L): CB 41.570 41.570 42.293 -0.723 RESID 83 (L): H 7.525 7.525 7.947 -0.422 RESID 84 (H): N 117.358 117.358 114.352 3.006 RESID 84 (H): CA 52.667 52.667 52.650 0.017 RESID 84 (H): CB 26.492 26.492 28.623 -2.131 RESID 84 (H): H 7.603 7.603 7.919 -0.316 RESID 85 (P): C 177.121 177.121 176.890 0.231 RESID 85 (P): CA 62.693 62.693 62.600 0.093 RESID 85 (P): CB 30.970 30.970 32.451 -1.481 RESID 86 (V): N 121.059 121.059 119.288 1.771 RESID 86 (V): C 176.303 176.303 175.950 0.353 RESID 86 (V): CA 61.702 61.702 62.699 -0.997 RESID 86 (V): CB 31.957 31.957 32.481 -0.524 RESID 86 (V): H 8.126 8.126 8.069 0.057 RESID 87 (H): N 125.415 125.415 121.252 4.163 RESID 87 (H): CA 55.425 55.425 54.550 0.875 RESID 87 (H): CB 29.192 29.192 30.080 -0.888 RESID 87 (H): H 8.746 8.746 7.697 1.049 RESID 88 (A): N 127.648 127.648 128.132 -0.484 RESID 88 (A): C 177.480 177.480 178.272 -0.792 RESID 88 (A): CA 51.855 51.855 52.703 -0.848 RESID 88 (A): CB 18.400 18.400 18.802 -0.402 RESID 88 (A): H 8.377 8.377 8.700 -0.323 RESID 89 (G): N 109.302 109.302 109.344 -0.042 RESID 89 (G): C 171.236 171.236 172.996 -1.760 RESID 89 (G): CA 43.948 43.948 43.930 0.018 RESID 89 (G): H 7.929 7.929 8.295 -0.366 RESID 90 (P): C 176.953 176.953 176.453 0.500 RESID 90 (P): CA 62.511 62.511 62.874 -0.363 RESID 90 (P): CB 31.228 31.228 32.728 -1.500 RESID 91 (I): N 122.181 122.181 117.073 5.108 RESID 91 (I): C 175.776 175.776 175.451 0.325 RESID 91 (I): CA 59.711 59.711 60.346 -0.635 RESID 91 (I): CB 37.679 37.679 38.508 -0.829 RESID 91 (I): H 8.239 8.239 8.067 0.172 RESID 92 (A): N 130.746 130.746 129.869 0.877 RESID 92 (A): C 175.049 175.049 177.317 -2.268 RESID 92 (A): CA 50.054 50.054 50.622 -0.568 RESID 92 (A): CB 17.059 17.059 18.257 -1.198 RESID 92 (A): H 8.260 8.260 8.459 -0.199 RESID 93 (P): C 178.165 178.165 177.167 0.998 RESID 93 (P): CA 63.580 63.580 64.475 -0.895 RESID 93 (P): CB 30.598 30.598 31.848 -1.250 RESID 94 (G): N 112.275 112.275 103.729 8.546 RESID 94 (G): C 174.269 174.269 173.855 0.414 RESID 94 (G): CA 44.895 44.895 44.938 -0.043 RESID 94 (G): H 8.610 8.610 8.149 0.461 RESID 95 (Q): N 120.052 120.052 118.835 1.217 RESID 95 (Q): C 175.195 175.195 175.323 -0.128 RESID 95 (Q): CA 54.175 54.175 54.101 0.074 RESID 95 (Q): CB 28.925 28.925 31.022 -2.097 RESID 95 (Q): H 7.785 7.785 7.916 -0.131 RESID 96 (M): N 121.572 121.572 119.792 1.780 RESID 96 (M): C 176.072 176.072 175.913 0.159 RESID 96 (M): CA 54.297 54.297 53.411 0.886 RESID 96 (M): CB 33.491 33.491 34.377 -0.885 RESID 96 (M): H 8.414 8.414 8.285 0.129 RESID 97 (R): N 123.907 123.907 124.924 -1.017 RESID 97 (R): C 174.875 174.875 176.062 -1.187 RESID 97 (R): CA 54.851 54.851 56.434 -1.583 RESID 97 (R): CB 29.102 29.102 31.125 -2.023 RESID 97 (R): H 8.664 8.664 8.586 0.078 RESID 98 (E): N 123.482 123.482 126.190 -2.708 RESID 98 (E): C 174.698 174.698 175.009 -0.311 RESID 98 (E): CA 53.830 53.830 54.754 -0.924 RESID 98 (E): CB 28.870 28.870 29.598 -0.728 RESID 98 (E): H 8.642 8.642 8.820 -0.178 RESID 99 (P): C 177.311 177.311 176.702 0.609 RESID 99 (P): CA 62.255 62.255 62.045 0.210 RESID 100 (R): N 122.208 122.208 120.903 1.305 RESID 100 (R): C 178.541 178.541 178.548 -0.007 RESID 100 (R): CA 52.801 52.801 54.132 -1.331 RESID 100 (R): CB 29.642 29.642 31.426 -1.784 RESID 100 (R): H 9.697 9.697 8.479 1.218 RESID 101 (G): N 117.170 117.170 108.711 8.459 RESID 101 (G): C 176.082 176.082 176.022 0.060 RESID 101 (G): CA 48.020 48.020 47.418 0.602 RESID 101 (G): H 11.573 11.573 9.181 2.392 RESID 102 (S): N 115.094 115.094 115.335 -0.241 RESID 102 (S): C 176.937 176.937 175.852 1.085 RESID 102 (S): CA 60.434 60.434 60.582 -0.148 RESID 102 (S): CB 61.273 61.273 62.319 -1.046 RESID 102 (S): H 9.196 9.196 8.375 0.821 RESID 103 (D): N 123.328 123.328 123.752 -0.424 RESID 103 (D): C 179.792 179.792 177.901 1.891 RESID 103 (D): CA 56.436 56.436 56.920 -0.484 RESID 103 (D): CB 40.620 40.620 40.372 0.248 RESID 103 (D): H 7.310 7.310 7.364 -0.054 RESID 104 (I): N 126.102 126.102 119.002 7.100 RESID 104 (I): C 172.720 172.720 176.513 -3.793 RESID 104 (I): CA 65.307 65.307 64.007 1.300 RESID 104 (I): CB 35.733 35.733 37.433 -1.700 RESID 104 (I): H 7.372 7.372 7.439 -0.067 RESID 105 (A): N 112.554 112.554 118.249 -5.695 RESID 105 (A): C 177.247 177.247 177.569 -0.322 RESID 105 (A): CA 50.100 50.100 51.635 -1.535 RESID 105 (A): CB 17.583 17.583 19.128 -1.544 RESID 105 (A): H 6.904 6.904 7.543 -0.639 RESID 106 (G): N 102.538 102.538 106.864 -4.326 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.740 -0.813 RESID 106 (G): H 6.898 6.898 7.260 -0.362 RESID 107 (T): N 113.544 113.544 115.055 -1.511 RESID 107 (T): C 177.016 177.016 175.658 1.358 RESID 107 (T): CA 63.516 63.516 65.010 -1.494 RESID 107 (T): CB 68.163 68.163 68.960 -0.797 RESID 107 (T): H 8.163 8.163 7.957 0.206 RESID 108 (T): N 106.573 106.573 113.010 -6.437 RESID 108 (T): C 173.268 173.268 174.155 -0.887 RESID 108 (T): CA 60.605 60.605 61.581 -0.976 RESID 108 (T): CB 68.841 68.841 69.641 -0.800 RESID 108 (T): H 7.075 7.075 7.590 -0.515 RESID 109 (S): N 112.536 112.536 117.146 -4.610 RESID 109 (S): C 174.094 174.094 173.680 0.414 RESID 109 (S): CA 53.701 53.701 56.944 -3.243 RESID 109 (S): CB 65.895 65.895 66.759 -0.864 RESID 109 (S): H 7.060 7.060 7.751 -0.691 RESID 110 (T): N 113.004 113.004 113.993 -0.989 RESID 110 (T): C 175.876 175.876 175.692 0.184 RESID 110 (T): CA 59.162 59.162 60.115 -0.953 RESID 110 (T): CB 70.769 70.769 70.388 0.381 RESID 110 (T): H 8.787 8.787 8.534 0.253 RESID 111 (L): N 122.967 122.967 123.691 -0.724 RESID 111 (L): C 178.174 178.174 178.280 -0.106 RESID 111 (L): CA 56.860 56.860 57.969 -1.109 RESID 111 (L): CB 39.984 39.984 41.143 -1.159 RESID 111 (L): H 8.741 8.741 8.710 0.031 RESID 112 (Q): N 116.024 116.024 117.011 -0.987 RESID 112 (Q): C 179.694 179.694 178.588 1.106 RESID 112 (Q): CA 59.104 59.104 59.193 -0.089 RESID 112 (Q): CB 26.831 26.831 27.650 -0.819 RESID 112 (Q): H 8.081 8.081 8.811 -0.730 RESID 113 (E): N 121.141 121.141 120.062 1.079 RESID 113 (E): C 177.759 177.759 179.055 -1.296 RESID 113 (E): CA 58.358 58.358 59.097 -0.739 RESID 113 (E): CB 28.283 28.283 29.148 -0.865 RESID 113 (E): H 7.593 7.593 7.646 -0.053 RESID 114 (Q): N 118.198 118.198 119.401 -1.203 RESID 114 (Q): C 178.242 178.242 178.647 -0.405 RESID 114 (Q): CA 59.583 59.583 59.470 0.113 RESID 114 (Q): CB 26.944 26.944 28.933 -1.989 RESID 114 (Q): H 7.933 7.933 8.160 -0.227 RESID 115 (I): N 118.448 118.448 120.118 -1.670 RESID 115 (I): C 179.560 179.560 178.371 1.189 RESID 115 (I): CA 65.155 65.155 64.781 0.374 RESID 115 (I): CB 37.279 37.279 37.772 -0.493 RESID 115 (I): H 8.568 8.568 8.616 -0.048 RESID 116 (G): N 111.302 111.302 108.080 3.222 RESID 116 (G): C 176.050 176.050 175.616 0.434 RESID 116 (G): CA 46.771 46.771 46.840 -0.069 RESID 116 (G): H 8.091 8.091 8.103 -0.012 RESID 117 (W): N 121.876 121.876 121.030 0.846 RESID 117 (W): C 178.942 178.942 178.213 0.729 RESID 117 (W): CA 61.621 61.621 58.706 2.915 RESID 117 (W): CB 26.857 26.857 29.506 -2.649 RESID 117 (W): H 8.199 8.199 7.819 0.380 RESID 118 (M): N 116.528 116.528 118.263 -1.735 RESID 118 (M): C 177.384 177.384 177.286 0.098 RESID 118 (M): CA 59.275 59.275 57.812 1.463 RESID 118 (M): CB 33.959 33.959 32.400 1.559 RESID 118 (M): H 8.442 8.442 8.365 0.077 RESID 119 (T): N 105.036 105.036 108.694 -3.658 RESID 119 (T): C 173.698 173.698 174.634 -0.936 RESID 119 (T): CA 60.667 60.667 61.552 -0.885 RESID 119 (T): CB 69.513 69.513 69.159 0.354 RESID 119 (T): H 7.840 7.840 7.822 0.018 RESID 120 (H): N 123.828 123.828 123.424 0.404 RESID 120 (H): CA 56.865 56.865 56.464 0.401 RESID 120 (H): CB 28.064 28.064 31.294 -3.230 RESID 120 (H): H 7.160 7.160 7.881 -0.722 RESID 121 (N): N 119.862 119.862 120.358 -0.496 RESID 121 (N): C 172.676 172.676 173.494 -0.818 RESID 121 (N): CA 48.832 48.832 50.791 -1.959 RESID 121 (N): CB 39.097 39.097 38.212 0.885 RESID 121 (N): H 7.310 7.310 7.433 -0.123 RESID 123 (P): C 177.534 177.534 176.089 1.445 RESID 123 (P): CA 63.741 63.741 63.236 0.505 RESID 123 (P): CB 31.775 31.775 32.258 -0.483 RESID 124 (I): N 122.925 122.925 121.979 0.946 RESID 124 (I): C 176.283 176.283 174.812 1.471 RESID 124 (I): CA 58.730 58.730 57.185 1.544 RESID 124 (I): CB 37.233 37.233 37.902 -0.669 RESID 124 (I): H 8.174 8.174 8.637 -0.463 RESID 125 (P): C 176.868 176.868 177.623 -0.755 RESID 125 (P): CA 62.385 62.385 62.090 0.295 RESID 125 (P): CB 27.782 27.782 29.733 -1.951 RESID 126 (V): N 116.272 116.272 118.634 -2.362 RESID 126 (V): C 176.584 176.584 177.194 -0.610 RESID 126 (V): CA 65.369 65.369 65.709 -0.340 RESID 126 (V): CB 29.835 29.835 30.442 -0.608 RESID 126 (V): H 8.968 8.968 8.115 0.853 RESID 127 (G): N 106.453 106.453 108.810 -2.357 RESID 127 (G): C 174.703 174.703 175.546 -0.843 RESID 127 (G): CA 46.759 46.759 47.261 -0.502 RESID 127 (G): H 7.649 7.649 8.427 -0.778 RESID 128 (E): N 121.659 121.659 121.847 -0.188 RESID 128 (E): C 179.564 179.564 178.633 0.931 RESID 128 (E): CA 57.803 57.803 59.105 -1.302 RESID 128 (E): CB 28.427 28.427 29.513 -1.086 RESID 128 (E): H 7.491 7.491 7.529 -0.038 RESID 129 (I): N 121.519 121.519 119.685 1.834 RESID 129 (I): C 176.160 176.160 177.571 -1.411 RESID 129 (I): CA 64.796 64.796 63.620 1.176 RESID 129 (I): CB 37.048 37.048 36.396 0.652 RESID 129 (I): H 7.994 7.994 7.986 0.008 RESID 130 (Y): N 117.160 117.160 120.158 -2.998 RESID 130 (Y): C 178.253 178.253 177.330 0.923 RESID 130 (Y): CA 55.169 55.169 60.303 -5.134 RESID 130 (Y): CB 35.832 35.832 37.766 -1.933 RESID 130 (Y): H 7.161 7.161 7.709 -0.548 RESID 131 (K): N 116.788 116.788 119.358 -2.570 RESID 131 (K): C 177.725 177.725 178.907 -1.182 RESID 131 (K): CA 59.987 59.987 59.816 0.172 RESID 131 (K): CB 31.065 31.065 32.147 -1.082 RESID 131 (K): H 7.892 7.892 7.794 0.098 RESID 132 (R): N 118.026 118.026 118.968 -0.942 RESID 132 (R): C 179.174 179.174 178.980 0.194 RESID 132 (R): CA 59.443 59.443 59.334 0.109 RESID 132 (R): CB 28.352 28.352 29.678 -1.326 RESID 132 (R): H 7.443 7.443 7.816 -0.373 RESID 133 (W): N 122.221 122.221 119.548 2.673 RESID 133 (W): C 178.412 178.412 178.947 -0.535 RESID 133 (W): CA 57.964 57.964 58.981 -1.017 RESID 133 (W): CB 28.473 28.473 28.292 0.181 RESID 133 (W): H 7.838 7.838 7.588 0.250 RESID 134 (I): N 119.651 119.651 119.999 -0.348 RESID 134 (I): C 178.206 178.206 178.261 -0.055 RESID 134 (I): CA 64.967 64.967 65.780 -0.813 RESID 134 (I): CB 36.899 36.899 37.455 -0.555 RESID 134 (I): H 8.356 8.356 7.907 0.449 RESID 135 (I): N 121.563 121.563 120.009 1.554 RESID 135 (I): C 178.458 178.458 178.080 0.378 RESID 135 (I): CA 65.746 65.746 65.361 0.385 RESID 135 (I): CB 36.587 36.587 37.678 -1.091 RESID 135 (I): H 8.721 8.721 8.115 0.606 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.841 1.826 RESID 136 (L): CA 58.362 58.362 58.045 0.317 RESID 136 (L): CB 40.278 40.278 41.373 -1.095 RESID 136 (L): H 8.195 8.195 8.214 -0.019 RESID 137 (G): N 108.300 108.300 106.957 1.343 RESID 137 (G): C 175.559 175.559 176.086 -0.527 RESID 137 (G): CA 47.114 47.114 47.253 -0.139 RESID 137 (G): H 8.104 8.104 8.055 0.049 RESID 138 (L): N 123.101 123.101 122.749 0.352 RESID 138 (L): C 178.850 178.850 178.761 0.089 RESID 138 (L): CA 57.568 57.568 57.611 -0.042 RESID 138 (L): CB 40.986 40.986 41.423 -0.437 RESID 138 (L): H 9.333 9.333 8.263 1.070 RESID 139 (N): N 117.852 117.852 117.539 0.313 RESID 139 (N): C 177.742 177.742 177.441 0.301 RESID 139 (N): CA 56.533 56.533 56.557 -0.024 RESID 139 (N): CB 38.540 38.540 38.454 0.086 RESID 139 (N): H 8.600 8.600 8.345 0.255 RESID 140 (K): N 119.693 119.693 120.386 -0.693 RESID 140 (K): C 178.941 178.941 179.062 -0.121 RESID 140 (K): CA 59.532 59.532 59.395 0.137 RESID 140 (K): CB 31.590 31.590 32.376 -0.786 RESID 140 (K): H 7.498 7.498 7.550 -0.052 RESID 141 (I): N 120.496 120.496 120.140 0.356 RESID 141 (I): C 178.242 178.242 177.878 0.364 RESID 141 (I): CA 64.715 64.715 65.370 -0.655 RESID 141 (I): CB 37.361 37.361 38.051 -0.690 RESID 141 (I): H 7.830 7.830 7.962 -0.132 RESID 142 (V): N 118.907 118.907 118.423 0.484 RESID 142 (V): C 178.837 178.837 176.966 1.871 RESID 142 (V): CA 65.073 65.073 65.789 -0.716 RESID 142 (V): CB 30.815 30.815 31.333 -0.518 RESID 142 (V): H 8.405 8.405 8.215 0.190 RESID 143 (R): N 118.053 118.053 118.673 -0.620 RESID 143 (R): C 177.905 177.905 178.059 -0.154 RESID 143 (R): CA 57.985 57.985 58.487 -0.502 RESID 143 (R): CB 29.022 29.022 30.420 -1.398 RESID 143 (R): H 7.497 7.497 8.012 -0.515 RESID 144 (M): N 117.938 117.938 117.525 0.413 RESID 144 (M): C 177.038 177.038 176.272 0.766 RESID 144 (M): CA 57.002 57.002 56.258 0.744 RESID 144 (M): CB 31.937 31.937 33.726 -1.789 RESID 144 (M): H 7.794 7.794 7.631 0.163 RESID 145 (Y): N 117.996 117.996 120.777 -2.781 RESID 145 (Y): C 175.823 175.823 173.143 2.680 RESID 145 (Y): CA 58.392 58.392 56.690 1.702 RESID 145 (Y): CB 38.055 38.055 40.251 -2.196 RESID 145 (Y): H 7.957 7.957 8.061 -0.104 RESID 146 (S): N 117.703 117.703 121.541 -3.838 RESID 146 (S): CA 55.843 55.843 55.314 0.529 RESID 146 (S): CB 62.819 62.819 63.321 -0.502 RESID 146 (S): H 7.816 7.816 8.022 -0.206 RESID 147 (P): C 177.307 177.307 176.140 1.167 RESID 147 (P): CA 62.982 62.982 62.940 0.042 RESID 147 (P): CB 31.105 31.105 32.425 -1.320 RESID 148 (T): N 114.189 114.189 113.786 0.403 RESID 148 (T): C 174.384 174.384 173.743 0.641 RESID 148 (T): CA 61.754 61.754 61.683 0.071 RESID 148 (T): CB 69.126 69.126 70.263 -1.137 RESID 148 (T): H 8.243 8.243 8.159 0.084 RESID 149 (S): N 118.039 118.039 122.042 -4.003 RESID 149 (S): C 176.049 176.049 173.850 2.199 RESID 149 (S): CA 57.084 57.084 57.588 -0.504 RESID 149 (S): CB 63.773 63.773 64.750 -0.977 RESID 149 (S): H 8.209 8.209 8.537 -0.328 RESID 150 (I): N 123.218 123.218 122.249 0.969 RESID 150 (I): C 175.838 175.838 176.258 -0.420 RESID 150 (I): CA 61.409 61.409 63.031 -1.622 RESID 150 (I): CB 37.304 37.304 37.071 0.233 RESID 150 (I): H 8.462 8.462 8.557 -0.095 RESID 151 (L): N 120.025 120.025 122.185 -2.160 RESID 151 (L): C 177.716 177.716 177.413 0.303 RESID 151 (L): CA 56.064 56.064 57.453 -1.389 RESID 151 (L): CB 40.557 40.557 41.959 -1.402 RESID 151 (L): H 7.571 7.571 8.172 -0.601 RESID 152 (D): N 116.908 116.908 113.852 3.056 RESID 152 (D): C 175.895 175.895 175.870 0.025 RESID 152 (D): CA 53.746 53.746 53.083 0.663 RESID 152 (D): CB 41.286 41.286 40.565 0.721 RESID 152 (D): H 7.630 7.630 8.477 -0.847 RESID 153 (I): N 122.319 122.319 123.571 -1.252 RESID 153 (I): C 173.853 173.853 175.168 -1.315 RESID 153 (I): CA 59.638 59.638 60.867 -1.230 RESID 153 (I): CB 34.747 34.747 35.536 -0.789 RESID 153 (I): H 7.403 7.403 7.652 -0.249 RESID 154 (R): N 124.387 124.387 126.343 -1.956 RESID 154 (R): C 175.827 175.827 175.093 0.734 RESID 154 (R): CA 53.765 53.765 54.071 -0.305 RESID 154 (R): CB 31.680 31.680 32.620 -0.940 RESID 154 (R): H 8.139 8.139 7.901 0.238 RESID 155 (Q): N 127.249 127.249 125.523 1.726 RESID 155 (Q): C 177.138 177.138 176.452 0.686 RESID 155 (Q): CA 55.402 55.402 56.078 -0.676 RESID 155 (Q): CB 26.369 26.369 29.248 -2.879 RESID 155 (Q): H 7.672 7.672 7.614 0.058 RESID 156 (G): N 116.938 116.938 113.568 3.370 RESID 156 (G): C 173.487 173.487 174.871 -1.384 RESID 156 (G): CA 44.636 44.636 43.380 1.256 RESID 156 (G): H 9.758 9.758 8.954 0.804 RESID 157 (P): C 177.032 177.032 177.275 -0.243 RESID 157 (P): CA 65.230 65.230 64.679 0.551 RESID 157 (P): CB 29.734 29.734 32.045 -2.311 RESID 158 (K): N 115.461 115.461 116.123 -0.662 RESID 158 (K): C 175.647 175.647 175.714 -0.067 RESID 158 (K): CA 53.583 53.583 55.289 -1.706 RESID 158 (K): CB 31.253 31.253 32.844 -1.591 RESID 158 (K): H 8.450 8.450 8.055 0.395 RESID 159 (E): N 126.095 126.095 122.009 4.086 RESID 159 (E): C 174.613 174.613 174.849 -0.236 RESID 159 (E): CA 53.043 53.043 53.596 -0.553 RESID 159 (E): CB 30.960 30.960 30.320 0.640 RESID 159 (E): H 6.953 6.953 7.556 -0.603 RESID 160 (P): C 177.565 177.565 176.961 0.604 RESID 160 (P): CA 62.981 62.981 63.223 -0.242 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 125.230 3.057 RESID 161 (F): C 176.802 176.802 176.872 -0.070 RESID 161 (F): CA 62.535 62.535 62.270 0.265 RESID 161 (F): CB 38.448 38.448 39.729 -1.281 RESID 161 (F): H 9.394 9.394 9.178 0.216 RESID 162 (R): N 116.012 116.012 117.510 -1.498 RESID 162 (R): C 177.306 177.306 177.402 -0.096 RESID 162 (R): CA 59.309 59.309 58.684 0.625 RESID 162 (R): CB 28.973 28.973 28.757 0.216 RESID 162 (R): H 8.971 8.971 8.393 0.578 RESID 163 (D): N 119.311 119.311 120.787 -1.476 RESID 163 (D): C 178.200 178.200 177.592 0.608 RESID 163 (D): CA 56.674 56.674 56.808 -0.134 RESID 163 (D): CB 39.404 39.404 40.743 -1.339 RESID 163 (D): H 6.904 6.904 7.750 -0.846 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.624 -1.797 RESID 164 (Y): CA 59.022 59.022 60.901 -1.879 RESID 164 (Y): CB 37.334 37.334 38.220 -0.886 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.972 1.479 RESID 165 (V): C 177.809 177.809 177.878 -0.069 RESID 165 (V): CA 65.890 65.890 66.843 -0.953 RESID 165 (V): CB 30.516 30.516 31.069 -0.553 RESID 165 (V): H 8.199 8.199 8.017 0.182 RESID 166 (D): N 117.911 117.911 119.589 -1.678 RESID 166 (D): C 178.810 178.810 179.007 -0.197 RESID 166 (D): CA 57.211 57.211 57.483 -0.272 RESID 166 (D): CB 40.419 40.419 40.127 0.292 RESID 166 (D): H 7.436 7.436 7.804 -0.368 RESID 167 (R): N 119.417 119.417 119.661 -0.244 RESID 167 (R): C 178.956 178.956 178.677 0.279 RESID 167 (R): CA 59.500 59.500 59.581 -0.082 RESID 167 (R): CB 29.748 29.748 30.260 -0.512 RESID 167 (R): H 7.846 7.846 7.949 -0.103 RESID 168 (F): N 124.802 124.802 121.455 3.347 RESID 168 (F): C 177.173 177.173 177.085 0.088 RESID 168 (F): CA 61.738 61.738 61.834 -0.097 RESID 168 (F): CB 38.397 38.397 38.774 -0.377 RESID 168 (F): H 8.937 8.937 8.575 0.362 RESID 169 (Y): N 116.773 116.773 119.378 -2.605 RESID 169 (Y): C 178.933 178.933 177.434 1.499 RESID 169 (Y): CA 62.795 62.795 62.289 0.506 RESID 169 (Y): CB 36.463 36.463 38.476 -2.013 RESID 169 (Y): H 8.588 8.588 8.752 -0.164 RESID 170 (K): N 121.137 121.137 119.382 1.755 RESID 170 (K): C 179.460 179.460 179.239 0.221 RESID 170 (K): CA 59.469 59.469 59.416 0.053 RESID 170 (K): CB 31.416 31.416 31.983 -0.567 RESID 170 (K): H 8.188 8.188 8.375 -0.187 RESID 171 (T): N 117.164 117.164 116.878 0.286 RESID 171 (T): C 175.757 175.757 176.140 -0.383 RESID 171 (T): CA 65.985 65.985 66.231 -0.245 RESID 171 (T): CB 67.866 67.866 68.700 -0.834 RESID 171 (T): H 7.593 7.593 7.883 -0.290 RESID 172 (L): N 122.652 122.652 121.912 0.740 RESID 172 (L): C 178.272 178.272 179.048 -0.776 RESID 172 (L): CA 57.093 57.093 57.572 -0.479 RESID 172 (L): CB 41.061 41.061 41.503 -0.442 RESID 172 (L): H 7.822 7.822 8.069 -0.247 RESID 173 (R): N 116.836 116.836 118.539 -1.703 RESID 173 (R): C 177.861 177.861 178.161 -0.300 RESID 173 (R): CA 57.454 57.454 57.994 -0.540 RESID 173 (R): CB 28.836 28.836 29.369 -0.533 RESID 173 (R): H 7.868 7.868 8.003 -0.135 RESID 174 (A): N 122.072 122.072 119.461 2.611 RESID 174 (A): C 178.754 178.754 177.475 1.279 RESID 174 (A): CA 53.140 53.140 52.236 0.904 RESID 174 (A): CB 17.696 17.696 19.047 -1.351 RESID 174 (A): H 7.502 7.502 7.277 0.225 RESID 175 (E): N 118.608 118.608 119.436 -0.828 RESID 175 (E): CA 56.862 56.862 54.859 2.003 RESID 175 (E): CB 29.061 29.061 30.331 -1.270 RESID 175 (E): H 7.891 7.891 7.475 0.416 RESID 176 (Q): C 176.010 176.010 174.723 1.287 RESID 176 (Q): CA 55.871 55.871 55.467 0.404 RESID 176 (Q): CB 27.612 27.612 28.134 -0.522 RESID 177 (A): N 123.211 123.211 126.683 -3.472 RESID 177 (A): C 177.935 177.935 176.072 1.863 RESID 177 (A): CA 52.492 52.492 50.690 1.802 RESID 177 (A): CB 18.267 18.267 21.182 -2.915 RESID 177 (A): H 7.910 7.910 8.243 -0.333 RESID 178 (S): N 114.405 114.405 115.411 -1.006 RESID 178 (S): C 174.829 174.829 175.713 -0.884 RESID 178 (S): CA 57.818 57.818 58.628 -0.810 RESID 178 (S): CB 63.324 63.324 64.770 -1.446 RESID 178 (S): H 8.050 8.050 8.356 -0.306 RESID 179 (Q): N 121.601 121.601 121.507 0.094 RESID 179 (Q): CA 56.477 56.477 59.292 -2.815 RESID 179 (Q): CB 28.612 28.612 28.708 -0.096 RESID 179 (Q): H 8.387 8.387 9.083 -0.696 RESID 182 (K): C 177.038 177.038 178.867 -1.829 RESID 183 (N): N 119.440 119.440 119.039 0.401 RESID 183 (N): C 175.535 175.535 177.368 -1.833 RESID 183 (N): CA 53.510 53.510 56.724 -3.214 RESID 183 (N): CB 38.063 38.063 38.474 -0.411 RESID 183 (N): H 8.361 8.361 8.364 -0.003 RESID 184 (A): N 123.874 123.874 122.490 1.384 RESID 184 (A): C 178.395 178.395 179.097 -0.702 RESID 184 (A): CA 53.252 53.252 54.954 -1.702 RESID 184 (A): CB 18.013 18.013 18.304 -0.291 RESID 184 (A): H 8.113 8.113 7.648 0.465 RESID 185 (A): N 122.374 122.374 121.011 1.363 RESID 185 (A): C 179.011 179.011 179.594 -0.583 RESID 185 (A): CA 52.991 52.991 55.495 -2.503 RESID 185 (A): CB 17.509 17.509 18.422 -0.912 RESID 185 (A): H 8.228 8.228 7.917 0.311 RESID 186 (T): N 114.868 114.868 110.182 4.686 RESID 186 (T): C 175.524 175.524 176.893 -1.369 RESID 186 (T): CA 64.805 64.805 65.705 -0.900 RESID 186 (T): CB 68.599 68.599 69.177 -0.577 RESID 186 (T): H 8.065 8.065 8.002 0.063 RESID 187 (E): N 120.429 120.429 120.179 0.250 RESID 187 (E): C 177.966 177.966 177.582 0.384 RESID 187 (E): CA 59.121 59.121 58.473 0.648 RESID 187 (E): CB 28.388 28.388 30.313 -1.925 RESID 187 (E): H 8.501 8.501 8.140 0.361 RESID 188 (T): N 113.138 113.138 113.637 -0.499 RESID 188 (T): C 176.432 176.432 175.880 0.552 RESID 188 (T): CA 64.518 64.518 64.530 -0.012 RESID 188 (T): CB 68.412 68.412 70.340 -1.928 RESID 188 (T): H 7.655 7.655 8.252 -0.597 RESID 189 (L): N 123.675 123.675 123.681 -0.006 RESID 189 (L): C 177.464 177.464 178.293 -0.829 RESID 189 (L): CA 57.020 57.020 58.126 -1.106 RESID 189 (L): CB 41.061 41.061 41.004 0.057 RESID 189 (L): H 7.774 7.774 7.926 -0.152 RESID 190 (L): N 119.986 119.986 120.516 -0.530 RESID 190 (L): C 180.380 180.380 177.891 2.489 RESID 190 (L): CA 57.020 57.020 57.814 -0.794 RESID 190 (L): CB 40.622 40.622 41.195 -0.573 RESID 190 (L): H 7.555 7.555 7.745 -0.190 RESID 191 (V): N 117.204 117.204 112.347 4.857 RESID 191 (V): C 177.419 177.419 178.595 -1.176 RESID 191 (V): CA 65.633 65.633 64.175 1.458 RESID 191 (V): CB 30.956 30.956 31.201 -0.245 RESID 191 (V): H 7.362 7.362 7.303 0.059 RESID 192 (Q): N 117.410 117.410 121.218 -3.808 RESID 192 (Q): C 177.688 177.688 177.745 -0.057 RESID 192 (Q): CA 58.390 58.390 58.561 -0.171 RESID 192 (Q): CB 27.993 27.993 28.616 -0.623 RESID 192 (Q): H 7.833 7.833 8.615 -0.782 RESID 193 (N): N 115.828 115.828 115.067 0.761 RESID 193 (N): C 174.885 174.885 173.967 0.918 RESID 193 (N): CA 52.412 52.412 52.928 -0.516 RESID 193 (N): CB 37.762 37.762 39.368 -1.606 RESID 193 (N): H 7.754 7.754 8.371 -0.617 RESID 194 (A): N 124.973 124.973 122.639 2.334 RESID 194 (A): C 175.707 175.707 176.786 -1.079 RESID 194 (A): CA 51.299 51.299 51.930 -0.631 RESID 194 (A): CB 17.899 17.899 19.611 -1.712 RESID 194 (A): H 7.223 7.223 7.472 -0.249 RESID 195 (N): N 119.681 119.681 119.710 -0.029 RESID 195 (N): C 172.979 172.979 175.356 -2.377 RESID 195 (N): CA 50.977 50.977 52.202 -1.225 RESID 195 (N): CB 34.826 34.826 37.618 -2.792 RESID 195 (N): H 8.998 8.998 8.272 0.726 RESID 196 (P): C 178.957 178.957 178.219 0.738 RESID 196 (P): CA 66.313 66.313 66.035 0.278 RESID 196 (P): CB 31.188 31.188 31.792 -0.604 RESID 197 (D): N 115.972 115.972 117.446 -1.474 RESID 197 (D): C 179.114 179.114 178.108 1.006 RESID 197 (D): CA 56.882 56.882 56.364 0.518 RESID 197 (D): CB 40.323 40.323 40.624 -0.301 RESID 197 (D): H 7.626 7.626 9.101 -1.475 RESID 198 (C): N 116.920 116.920 119.314 -2.394 RESID 198 (C): C 176.548 176.548 176.143 0.405 RESID 198 (C): CA 63.112 63.112 61.794 1.318 RESID 198 (C): CB 27.065 27.065 28.269 -1.204 RESID 198 (C): H 8.484 8.484 8.002 0.482 RESID 199 (K): N 122.047 122.047 121.031 1.016 RESID 199 (K): C 178.115 178.115 178.463 -0.348 RESID 199 (K): CA 60.964 60.964 60.009 0.955 RESID 199 (K): CB 31.374 31.374 32.351 -0.977 RESID 199 (K): H 9.403 9.403 8.554 0.849 RESID 200 (T): N 113.368 113.368 112.654 0.714 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.760 0.459 RESID 200 (T): CB 68.305 68.305 68.409 -0.104 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.762 0.992 RESID 201 (I): C 178.422 178.422 178.308 0.114 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.382 -1.210 RESID 202 (L): C 180.658 180.658 178.941 1.717 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.430 -0.443 RESID 202 (L): H 8.393 8.393 8.475 -0.082 RESID 203 (K): N 119.364 119.364 118.552 0.812 RESID 203 (K): C 178.347 178.347 177.104 1.243 RESID 203 (K): CA 58.297 58.297 57.946 0.351 RESID 203 (K): CB 30.704 30.704 32.548 -1.844 RESID 203 (K): H 8.407 8.407 8.467 -0.060 RESID 204 (A): N 120.509 120.509 121.073 -0.564 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.929 52.929 51.774 1.155 RESID 204 (A): CB 17.493 17.493 19.317 -1.824 RESID 204 (A): H 7.076 7.076 7.424 -0.348 RESID 205 (L): N 118.566 118.566 120.440 -1.874 RESID 205 (L): C 178.468 178.468 177.435 1.033 RESID 205 (L): CA 55.890 55.890 54.345 1.545 RESID 205 (L): CB 41.396 41.396 42.408 -1.012 RESID 205 (L): H 7.325 7.325 7.242 0.083 RESID 206 (G): N 104.977 104.977 107.457 -2.480 RESID 206 (G): C 171.732 171.732 174.928 -3.196 RESID 206 (G): CA 43.912 43.912 44.330 -0.418 RESID 206 (G): H 7.392 7.392 8.433 -1.041 RESID 207 (P): C 178.103 178.103 177.612 0.491 RESID 207 (P): CA 63.017 63.017 63.911 -0.894 RESID 207 (P): CB 30.945 30.945 32.101 -1.156 RESID 208 (G): N 109.990 109.990 106.872 3.118 RESID 208 (G): C 174.548 174.548 173.995 0.553 RESID 208 (G): CA 44.911 44.911 44.198 0.713 RESID 208 (G): H 8.660 8.660 8.089 0.571 RESID 209 (A): N 123.671 123.671 123.853 -0.182 RESID 209 (A): C 177.737 177.737 177.361 0.376 RESID 209 (A): CA 52.003 52.003 52.516 -0.513 RESID 209 (A): CB 18.649 18.649 19.219 -0.570 RESID 209 (A): H 7.060 7.060 7.718 -0.658 RESID 210 (T): N 113.573 113.573 114.667 -1.094 RESID 210 (T): C 175.876 175.876 176.049 -0.173 RESID 210 (T): CA 59.969 59.969 61.614 -1.645 RESID 210 (T): CB 70.921 70.921 70.167 0.754 RESID 210 (T): H 8.509 8.509 8.010 0.499 RESID 211 (L): N 122.818 122.818 123.703 -0.885 RESID 211 (L): C 179.156 179.156 179.039 0.117 RESID 211 (L): CA 57.717 57.717 58.672 -0.955 RESID 211 (L): CB 40.094 40.094 41.353 -1.259 RESID 211 (L): H 8.808 8.808 8.740 0.068 RESID 212 (E): N 117.954 117.954 119.396 -1.442 RESID 212 (E): C 179.562 179.562 178.899 0.663 RESID 212 (E): CA 59.912 59.912 59.858 0.054 RESID 212 (E): CB 28.175 28.175 29.300 -1.125 RESID 212 (E): H 8.486 8.486 8.744 -0.258 RESID 213 (E): N 120.923 120.923 119.465 1.458 RESID 213 (E): C 180.145 180.145 179.052 1.093 RESID 213 (E): CA 59.008 59.008 59.048 -0.040 RESID 213 (E): CB 28.702 28.702 29.203 -0.500 RESID 213 (E): H 7.686 7.686 7.568 0.118 RESID 214 (M): N 120.367 120.367 119.584 0.783 RESID 214 (M): C 177.479 177.479 178.380 -0.901 RESID 214 (M): CA 59.799 59.799 59.941 -0.142 RESID 214 (M): CB 32.189 32.189 32.591 -0.402 RESID 214 (M): H 8.438 8.438 8.423 0.015 RESID 215 (M): N 117.265 117.265 119.558 -2.293 RESID 215 (M): C 179.727 179.727 178.231 1.496 RESID 215 (M): CA 58.940 58.940 58.488 0.452 RESID 215 (M): CB 31.807 31.807 32.119 -0.312 RESID 215 (M): H 8.680 8.680 8.404 0.276 RESID 216 (T): N 117.065 117.065 115.095 1.970 RESID 216 (T): C 176.723 176.723 176.933 -0.210 RESID 216 (T): CA 66.075 66.075 66.306 -0.231 RESID 216 (T): CB 68.120 68.120 68.747 -0.627 RESID 216 (T): H 8.238 8.238 7.984 0.254 RESID 217 (A): N 123.284 123.284 124.411 -1.127 RESID 217 (A): C 179.598 179.598 178.407 1.191 RESID 217 (A): CA 54.428 54.428 54.367 0.061 RESID 217 (A): CB 18.026 18.026 18.591 -0.565 RESID 217 (A): H 7.900 7.900 8.066 -0.166 RESID 218 (C): N 111.318 111.318 116.195 -4.877 RESID 218 (C): C 175.569 175.569 174.042 1.527 RESID 218 (C): CA 59.945 59.945 58.140 1.805 RESID 218 (C): CB 27.627 27.627 28.498 -0.871 RESID 218 (C): H 7.318 7.318 7.637 -0.319 RESID 219 (Q): N 122.549 122.549 121.684 0.865 RESID 219 (Q): C 176.515 176.515 176.264 0.251 RESID 219 (Q): CA 57.863 57.863 57.002 0.861 RESID 219 (Q): CB 27.685 27.685 28.288 -0.603 RESID 219 (Q): H 7.437 7.437 7.365 0.072 RESID 220 (G): N 110.115 110.115 113.376 -3.261 RESID 220 (G): C 174.546 174.546 173.946 0.600 RESID 220 (G): CA 44.931 44.931 45.469 -0.538 RESID 220 (G): H 8.555 8.555 8.729 -0.174 N HA C CA CB H RESID 3 (V): -0.252 ----- -0.281 -1.786 -2.118 -0.175 RESID 4 (Q): 0.441 ----- 1.225 -0.062 -0.902 -0.224 RESID 5 (N): 1.882 ----- -0.278 -2.905 -1.484 0.034 RESID 6 (L): -4.939 ----- 1.441 -0.131 -1.602 -0.578 RESID 7 (Q): -1.315 ----- -0.048 0.270 -0.348 -0.645 RESID 8 (G): 1.160 ----- 0.273 -0.172 ----- 0.396 RESID 9 (Q): 1.373 ----- -0.428 -1.193 -0.490 -0.164 RESID 10 (M): -1.957 ----- -0.389 -0.631 -0.751 -0.221 RESID 11 (V): 4.251 ----- 0.381 0.774 -0.701 0.110 RESID 12 (H): 0.112 ----- ----- 1.032 0.630 -0.091 RESID 13 (Q): -0.851 ----- -0.344 -0.454 0.793 0.140 RESID 14 (A): -1.020 ----- 0.295 -0.460 -1.650 -0.040 RESID 15 (I): -1.109 ----- -1.803 -0.185 -0.559 -0.318 RESID 16 (S): 0.688 ----- 0.010 -1.814 -0.335 -0.079 RESID 17 (P): ----- ----- 0.383 -0.693 -0.866 ----- RESID 18 (R): -0.690 ----- 1.157 -0.625 -1.071 -0.671 RESID 19 (T): 2.151 ----- -0.907 -0.922 -0.659 0.275 RESID 20 (L): -1.024 ----- -0.674 -0.579 -1.229 -0.641 RESID 21 (N): -1.157 ----- 0.075 -0.800 -1.159 0.215 RESID 22 (A): -0.987 ----- ----- -0.758 -0.622 -0.279 RESID 23 (W): ----- ----- -2.195 -2.016 -0.554 ----- RESID 24 (V): 0.140 ----- 0.453 0.025 -0.525 0.109 RESID 25 (K): -3.481 ----- 0.069 -1.056 -1.551 0.183 RESID 26 (V): ----- ----- -0.534 -1.045 ----- ----- RESID 27 (V): 1.688 ----- 1.311 -0.792 -0.854 -0.125 RESID 28 (E): 0.708 ----- -0.780 -0.529 -0.555 0.571 RESID 29 (E): -1.926 ----- -0.230 -0.071 -0.498 -0.035 RESID 30 (K): -3.642 ----- 0.849 1.000 1.240 0.050 RESID 31 (A): 0.249 ----- -2.788 -1.885 -2.012 0.456 RESID 32 (F): -3.419 ----- 0.093 1.506 -1.630 -1.017 RESID 33 (S): -2.704 ----- -1.413 0.712 -1.467 -0.484 RESID 34 (P): ----- ----- 0.464 0.524 -0.909 ----- RESID 35 (E): -1.803 ----- -1.034 -0.400 -0.205 0.793 RESID 36 (V): -2.534 ----- -0.325 -1.400 -1.375 0.378 RESID 37 (I): -0.852 ----- 0.510 0.010 -1.511 -0.134 RESID 38 (P): ----- ----- 1.158 -0.961 -1.942 ----- RESID 39 (M): -0.182 ----- -0.990 0.364 -0.509 -0.504 RESID 40 (F): -0.028 ----- 1.442 -0.203 -1.366 -0.246 RESID 41 (S): -0.816 ----- 0.009 0.521 ----- 0.141 RESID 42 (A): -1.254 ----- -0.075 -0.112 -1.514 0.252 RESID 44 (S): -2.931 ----- 0.973 -1.067 0.127 -0.464 RESID 45 (E): 3.735 ----- 0.732 0.234 -0.882 -0.201 RESID 46 (G): 4.913 ----- 0.376 0.254 ----- 0.600 RESID 47 (A): -4.380 ----- 1.381 0.611 -0.241 -0.042 RESID 48 (T): -6.761 ----- 0.069 -0.941 0.312 0.532 RESID 49 (P): ----- ----- -1.513 0.485 -1.906 ----- RESID 50 (Q): -0.840 ----- 1.100 0.548 -0.183 0.395 RESID 51 (D): 0.422 ----- -0.819 -0.054 0.044 0.248 RESID 52 (L): 0.657 ----- -0.131 -0.492 -2.339 -0.298 RESID 53 (N): 0.933 ----- 0.593 -0.019 -1.838 0.195 RESID 54 (T): 2.138 ----- 0.739 -0.324 -1.321 0.330 RESID 55 (M): 0.986 ----- 0.182 1.979 0.533 -0.076 RESID 56 (L): 0.902 ----- -0.437 0.124 -1.108 0.475 RESID 57 (N): -2.142 ----- -0.645 -1.254 -1.212 -0.275 RESID 58 (T): -3.043 ----- -0.712 -1.609 -0.151 -0.388 RESID 59 (V): 4.404 ----- -0.653 2.032 -0.730 -0.244 RESID 60 (G): 2.249 ----- -0.789 -2.418 ----- 0.690 RESID 61 (G): 0.414 ----- -1.492 -1.055 ----- -0.193 RESID 62 (H): -3.483 ----- ----- -0.366 0.387 0.449 RESID 63 (Q): -5.257 ----- 1.573 0.858 -0.866 0.306 RESID 64 (A): 0.135 ----- 1.456 -0.093 -0.796 0.199 RESID 65 (A): 0.382 ----- -0.058 -0.675 -1.163 -0.317 RESID 66 (M): -2.548 ----- 1.086 -2.077 -2.350 -0.149 RESID 67 (Q): 2.181 ----- -0.075 -0.375 -1.293 -0.010 RESID 68 (M): -0.798 ----- 1.259 0.673 -0.460 -0.125 RESID 69 (L): 3.347 ----- -0.397 0.519 -0.528 -0.103 RESID 70 (K): -0.597 ----- 0.262 -1.022 -1.471 -0.047 RESID 71 (E): 0.908 ----- 0.249 0.049 -0.745 0.235 RESID 72 (T): 1.082 ----- -0.575 -0.419 -0.507 0.121 RESID 73 (I): 0.262 ----- -0.741 -0.424 -0.820 -0.324 RESID 74 (N): -1.185 ----- 1.034 -1.178 -1.165 -0.410 RESID 75 (E): 1.450 ----- 0.943 -0.176 -0.799 0.055 RESID 76 (E): 1.914 ----- 0.820 -0.724 -2.317 -0.013 RESID 77 (A): 3.028 ----- -0.688 -0.427 -1.337 0.312 RESID 78 (A): -0.893 ----- 1.409 -0.709 -1.454 -0.284 RESID 79 (E): 2.511 ----- -0.082 -0.835 -1.535 0.077 RESID 80 (W): -0.766 ----- 1.644 0.860 -0.941 -0.301 RESID 81 (D): 1.645 ----- 0.286 0.068 -1.957 -0.011 RESID 82 (R): 2.746 ----- -0.244 0.628 -0.339 0.300 RESID 83 (L): -1.363 ----- -0.869 -1.877 -0.723 -0.422 RESID 84 (H): 3.006 ----- ----- 0.017 -2.131 -0.316 RESID 85 (P): ----- ----- 0.231 0.093 -1.481 ----- RESID 86 (V): 1.771 ----- 0.353 -0.997 -0.524 0.057 RESID 87 (H): 4.163 ----- ----- 0.875 -0.888 1.049 RESID 88 (A): -0.484 ----- -0.792 -0.848 -0.402 -0.323 RESID 89 (G): -0.042 ----- -1.760 0.018 ----- -0.366 RESID 90 (P): ----- ----- 0.500 -0.363 -1.500 ----- RESID 91 (I): 5.108 ----- 0.325 -0.635 -0.829 0.172 RESID 92 (A): 0.877 ----- -2.268 -0.568 -1.198 -0.199 RESID 93 (P): ----- ----- 0.998 -0.895 -1.250 ----- RESID 94 (G): 8.546 ----- 0.414 -0.043 ----- 0.461 RESID 95 (Q): 1.217 ----- -0.128 0.074 -2.097 -0.131 RESID 96 (M): 1.780 ----- 0.159 0.886 -0.885 0.129 RESID 97 (R): -1.017 ----- -1.187 -1.583 -2.023 0.078 RESID 98 (E): -2.708 ----- -0.311 -0.924 -0.728 -0.178 RESID 99 (P): ----- ----- 0.609 0.210 ----- ----- RESID 100 (R): 1.305 ----- -0.007 -1.331 -1.784 1.218 RESID 101 (G): 8.459 ----- 0.060 0.602 ----- 2.392 RESID 102 (S): -0.241 ----- 1.085 -0.148 -1.046 0.821 RESID 103 (D): -0.424 ----- 1.891 -0.484 0.248 -0.054 RESID 104 (I): 7.100 ----- -3.793 1.300 -1.700 -0.067 RESID 105 (A): -5.695 ----- -0.322 -1.535 -1.544 -0.639 RESID 106 (G): -4.326 ----- -1.763 -0.813 ----- -0.362 RESID 107 (T): -1.511 ----- 1.358 -1.494 -0.797 0.206 RESID 108 (T): -6.437 ----- -0.887 -0.976 -0.800 -0.515 RESID 109 (S): -4.610 ----- 0.414 -3.243 -0.864 -0.691 RESID 110 (T): -0.989 ----- 0.184 -0.953 0.381 0.253 RESID 111 (L): -0.724 ----- -0.106 -1.109 -1.159 0.031 RESID 112 (Q): -0.987 ----- 1.106 -0.089 -0.819 -0.730 RESID 113 (E): 1.079 ----- -1.296 -0.739 -0.865 -0.053 RESID 114 (Q): -1.203 ----- -0.405 0.113 -1.989 -0.227 RESID 115 (I): -1.670 ----- 1.189 0.374 -0.493 -0.048 RESID 116 (G): 3.222 ----- 0.434 -0.069 ----- -0.012 RESID 117 (W): 0.846 ----- 0.729 2.915 -2.649 0.380 RESID 118 (M): -1.735 ----- 0.098 1.463 1.559 0.077 RESID 119 (T): -3.658 ----- -0.936 -0.885 0.354 0.018 RESID 120 (H): 0.404 ----- ----- 0.401 -3.230 -0.722 RESID 121 (N): -0.496 ----- -0.818 -1.959 0.885 -0.123 RESID 123 (P): ----- ----- 1.445 0.505 -0.483 ----- RESID 124 (I): 0.946 ----- 1.471 1.544 -0.669 -0.463 RESID 125 (P): ----- ----- -0.755 0.295 -1.951 ----- RESID 126 (V): -2.362 ----- -0.610 -0.340 -0.608 0.853 RESID 127 (G): -2.357 ----- -0.843 -0.502 ----- -0.778 RESID 128 (E): -0.188 ----- 0.931 -1.302 -1.086 -0.038 RESID 129 (I): 1.834 ----- -1.411 1.176 0.652 0.008 RESID 130 (Y): -2.998 ----- 0.923 -5.134 -1.933 -0.548 RESID 131 (K): -2.570 ----- -1.182 0.172 -1.082 0.098 RESID 132 (R): -0.942 ----- 0.194 0.109 -1.326 -0.373 RESID 133 (W): 2.673 ----- -0.535 -1.017 0.181 0.250 RESID 134 (I): -0.348 ----- -0.055 -0.813 -0.555 0.449 RESID 135 (I): 1.554 ----- 0.378 0.385 -1.091 0.606 RESID 136 (L): 1.996 ----- 1.826 0.317 -1.095 -0.019 RESID 137 (G): 1.343 ----- -0.527 -0.139 ----- 0.049 RESID 138 (L): 0.352 ----- 0.089 -0.042 -0.437 1.070 RESID 139 (N): 0.313 ----- 0.301 -0.024 0.086 0.255 RESID 140 (K): -0.693 ----- -0.121 0.137 -0.786 -0.052 RESID 141 (I): 0.356 ----- 0.364 -0.655 -0.690 -0.132 RESID 142 (V): 0.484 ----- 1.871 -0.716 -0.518 0.190 RESID 143 (R): -0.620 ----- -0.154 -0.502 -1.398 -0.515 RESID 144 (M): 0.413 ----- 0.766 0.744 -1.789 0.163 RESID 145 (Y): -2.781 ----- 2.680 1.702 -2.196 -0.104 RESID 146 (S): -3.838 ----- ----- 0.529 -0.502 -0.206 RESID 147 (P): ----- ----- 1.167 0.042 -1.320 ----- RESID 148 (T): 0.403 ----- 0.641 0.071 -1.137 0.084 RESID 149 (S): -4.003 ----- 2.199 -0.504 -0.977 -0.328 RESID 150 (I): 0.969 ----- -0.420 -1.622 0.233 -0.095 RESID 151 (L): -2.160 ----- 0.303 -1.389 -1.402 -0.601 RESID 152 (D): 3.056 ----- 0.025 0.663 0.721 -0.847 RESID 153 (I): -1.252 ----- -1.315 -1.230 -0.789 -0.249 RESID 154 (R): -1.956 ----- 0.734 -0.305 -0.940 0.238 RESID 155 (Q): 1.726 ----- 0.686 -0.676 -2.879 0.058 RESID 156 (G): 3.370 ----- -1.384 1.256 ----- 0.804 RESID 157 (P): ----- ----- -0.243 0.551 -2.311 ----- RESID 158 (K): -0.662 ----- -0.067 -1.706 -1.591 0.395 RESID 159 (E): 4.086 ----- -0.236 -0.553 0.640 -0.603 RESID 160 (P): ----- ----- 0.604 -0.242 -0.571 ----- RESID 161 (F): 3.057 ----- -0.070 0.265 -1.281 0.216 RESID 162 (R): -1.498 ----- -0.096 0.625 0.216 0.578 RESID 163 (D): -1.476 ----- 0.608 -0.134 -1.339 -0.846 RESID 164 (Y): 2.935 ----- -1.797 -1.879 -0.886 -0.078 RESID 165 (V): 1.479 ----- -0.069 -0.953 -0.553 0.182 RESID 166 (D): -1.678 ----- -0.197 -0.272 0.292 -0.368 RESID 167 (R): -0.244 ----- 0.279 -0.082 -0.512 -0.103 RESID 168 (F): 3.347 ----- 0.088 -0.097 -0.377 0.362 RESID 169 (Y): -2.605 ----- 1.499 0.506 -2.013 -0.164 RESID 170 (K): 1.755 ----- 0.221 0.053 -0.567 -0.187 RESID 171 (T): 0.286 ----- -0.383 -0.245 -0.834 -0.290 RESID 172 (L): 0.740 ----- -0.776 -0.479 -0.442 -0.247 RESID 173 (R): -1.703 ----- -0.300 -0.540 -0.533 -0.135 RESID 174 (A): 2.611 ----- 1.279 0.904 -1.351 0.225 RESID 175 (E): -0.828 ----- ----- 2.003 -1.270 0.416 RESID 176 (Q): ----- ----- 1.287 0.404 -0.522 ----- RESID 177 (A): -3.472 ----- 1.863 1.802 -2.915 -0.333 RESID 178 (S): -1.006 ----- -0.884 -0.810 -1.446 -0.306 RESID 179 (Q): 0.094 ----- ----- -2.815 -0.096 -0.696 RESID 182 (K): ----- ----- -1.829 ----- ----- ----- RESID 183 (N): 0.401 ----- -1.833 -3.214 -0.411 -0.003 RESID 184 (A): 1.384 ----- -0.702 -1.702 -0.291 0.465 RESID 185 (A): 1.363 ----- -0.583 -2.503 -0.912 0.311 RESID 186 (T): 4.686 ----- -1.369 -0.900 -0.577 0.063 RESID 187 (E): 0.250 ----- 0.384 0.648 -1.925 0.361 RESID 188 (T): -0.499 ----- 0.552 -0.012 -1.928 -0.597 RESID 189 (L): -0.006 ----- -0.829 -1.106 0.057 -0.152 RESID 190 (L): -0.530 ----- 2.489 -0.794 -0.573 -0.190 RESID 191 (V): 4.857 ----- -1.176 1.458 -0.245 0.059 RESID 192 (Q): -3.808 ----- -0.057 -0.171 -0.623 -0.782 RESID 193 (N): 0.761 ----- 0.918 -0.516 -1.606 -0.617 RESID 194 (A): 2.334 ----- -1.079 -0.631 -1.712 -0.249 RESID 195 (N): -0.029 ----- -2.377 -1.225 -2.792 0.726 RESID 196 (P): ----- ----- 0.738 0.278 -0.604 ----- RESID 197 (D): -1.474 ----- 1.006 0.518 -0.301 -1.475 RESID 198 (C): -2.394 ----- 0.405 1.318 -1.204 0.482 RESID 199 (K): 1.016 ----- -0.348 0.955 -0.977 0.849 RESID 200 (T): 0.714 ----- -0.141 0.459 -0.104 -0.188 RESID 201 (I): 0.992 ----- 0.114 -0.003 -0.587 -0.342 RESID 202 (L): -1.210 ----- 1.717 -0.622 -0.443 -0.082 RESID 203 (K): 0.812 ----- 1.243 0.351 -1.844 -0.060 RESID 204 (A): -0.564 ----- 1.217 1.155 -1.824 -0.348 RESID 205 (L): -1.874 ----- 1.033 1.545 -1.012 0.083 RESID 206 (G): -2.480 ----- -3.196 -0.418 ----- -1.041 RESID 207 (P): ----- ----- 0.491 -0.894 -1.156 ----- RESID 208 (G): 3.118 ----- 0.553 0.713 ----- 0.571 RESID 209 (A): -0.182 ----- 0.376 -0.513 -0.570 -0.658 RESID 210 (T): -1.094 ----- -0.173 -1.645 0.754 0.499 RESID 211 (L): -0.885 ----- 0.117 -0.955 -1.259 0.068 RESID 212 (E): -1.442 ----- 0.663 0.054 -1.125 -0.258 RESID 213 (E): 1.458 ----- 1.093 -0.040 -0.500 0.118 RESID 214 (M): 0.783 ----- -0.901 -0.142 -0.402 0.015 RESID 215 (M): -2.293 ----- 1.496 0.452 -0.312 0.276 RESID 216 (T): 1.970 ----- -0.210 -0.231 -0.627 0.254 RESID 217 (A): -1.127 ----- 1.191 0.061 -0.565 -0.166 RESID 218 (C): -4.877 ----- 1.527 1.805 -0.871 -0.319 RESID 219 (Q): 0.865 ----- 0.251 0.861 -0.603 0.072 RESID 220 (G): -3.261 ----- 0.600 -0.538 ----- -0.174 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 196 Average Difference: 0.032 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 206 Average Difference: -0.072 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 214 Average Difference: 0.274 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.243 ppm Count: 196 Average Difference: 0.925 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 196 Average Difference: 0.020 +/- 0.451 ppm ############################################################################ For conformer 88: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.793 4.998 RESID 2 (I): C 175.063 175.063 174.506 0.557 RESID 2 (I): CA 60.065 60.065 59.879 0.186 RESID 2 (I): CB 36.867 36.867 41.151 -4.284 RESID 2 (I): H 8.831 8.831 8.073 0.758 RESID 3 (V): N 123.354 123.354 124.398 -1.044 RESID 3 (V): C 173.617 173.617 173.538 0.079 RESID 3 (V): CA 58.823 58.823 60.105 -1.282 RESID 3 (V): CB 34.329 34.329 37.033 -2.704 RESID 3 (V): H 8.860 8.860 9.010 -0.150 RESID 4 (Q): N 122.481 122.481 123.801 -1.320 RESID 4 (Q): C 176.888 176.888 175.614 1.274 RESID 4 (Q): CA 54.550 54.550 54.670 -0.120 RESID 4 (Q): CB 29.830 29.830 30.572 -0.742 RESID 4 (Q): H 8.296 8.296 8.536 -0.240 RESID 5 (N): N 124.947 124.947 123.142 1.805 RESID 5 (N): C 177.119 177.119 177.392 -0.273 RESID 5 (N): CA 50.735 50.735 53.590 -2.855 RESID 5 (N): CB 38.044 38.044 39.497 -1.453 RESID 5 (N): H 8.826 8.826 8.769 0.057 RESID 6 (L): N 119.183 119.183 123.737 -4.554 RESID 6 (L): C 178.117 178.117 177.387 0.730 RESID 6 (L): CA 56.988 56.988 57.223 -0.235 RESID 6 (L): CB 40.486 40.486 42.169 -1.683 RESID 6 (L): H 8.105 8.105 8.655 -0.550 RESID 7 (Q): N 116.388 116.388 117.982 -1.594 RESID 7 (Q): C 176.227 176.227 176.069 0.158 RESID 7 (Q): CA 55.791 55.791 55.257 0.534 RESID 7 (Q): CB 27.704 27.704 28.826 -1.122 RESID 7 (Q): H 7.501 7.501 8.377 -0.876 RESID 8 (G): N 108.183 108.183 106.066 2.117 RESID 8 (G): C 174.173 174.173 173.870 0.303 RESID 8 (G): CA 45.064 45.064 45.139 -0.075 RESID 8 (G): H 8.026 8.026 7.556 0.470 RESID 9 (Q): N 120.487 120.487 119.145 1.342 RESID 9 (Q): C 175.131 175.131 175.517 -0.386 RESID 9 (Q): CA 53.886 53.886 55.119 -1.233 RESID 9 (Q): CB 28.735 28.735 29.221 -0.486 RESID 9 (Q): H 7.851 7.851 8.001 -0.150 RESID 10 (M): N 121.210 121.210 122.559 -1.349 RESID 10 (M): C 175.932 175.932 176.681 -0.749 RESID 10 (M): CA 53.785 53.785 53.817 -0.032 RESID 10 (M): CB 30.347 30.347 30.931 -0.584 RESID 10 (M): H 8.400 8.400 8.603 -0.203 RESID 11 (V): N 120.416 120.416 120.390 0.026 RESID 11 (V): C 174.205 174.205 174.261 -0.056 RESID 11 (V): CA 59.235 59.235 59.109 0.126 RESID 11 (V): CB 34.596 34.596 35.125 -0.529 RESID 11 (V): H 9.040 9.040 8.922 0.118 RESID 12 (H): N 121.909 121.909 119.507 2.402 RESID 12 (H): CA 56.870 56.870 54.082 2.788 RESID 12 (H): CB 31.668 31.668 30.403 1.265 RESID 12 (H): H 8.642 8.642 7.787 0.855 RESID 13 (Q): N 126.082 126.082 124.031 2.051 RESID 13 (Q): C 173.720 173.720 174.651 -0.931 RESID 13 (Q): CA 53.626 53.626 54.271 -0.645 RESID 13 (Q): CB 31.475 31.475 30.454 1.021 RESID 13 (Q): H 7.896 7.896 8.195 -0.299 RESID 14 (A): N 125.781 125.781 127.507 -1.726 RESID 14 (A): C 178.131 178.131 177.965 0.166 RESID 14 (A): CA 51.739 51.739 52.309 -0.570 RESID 14 (A): CB 18.009 18.009 19.558 -1.549 RESID 14 (A): H 8.247 8.247 8.353 -0.106 RESID 15 (I): N 121.877 121.877 121.544 0.333 RESID 15 (I): C 174.650 174.650 176.744 -2.094 RESID 15 (I): CA 61.603 61.603 61.604 -0.001 RESID 15 (I): CB 37.613 37.613 37.951 -0.338 RESID 15 (I): H 8.202 8.202 8.410 -0.208 RESID 16 (S): N 123.697 123.697 121.809 1.888 RESID 16 (S): C 174.298 174.298 174.531 -0.233 RESID 16 (S): CA 55.836 55.836 56.645 -0.809 RESID 16 (S): CB 63.057 63.057 64.243 -1.186 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.095 0.732 RESID 17 (P): CA 64.869 64.869 65.198 -0.329 RESID 17 (P): CB 31.142 31.142 31.770 -0.628 RESID 18 (R): N 116.504 116.504 117.300 -0.796 RESID 18 (R): C 179.351 179.351 177.955 1.396 RESID 18 (R): CA 58.833 58.833 59.847 -1.014 RESID 18 (R): CB 28.926 28.926 30.098 -1.172 RESID 18 (R): H 7.897 7.897 7.679 0.218 RESID 19 (T): N 119.908 119.908 117.775 2.133 RESID 19 (T): C 175.817 175.817 176.743 -0.926 RESID 19 (T): CA 65.762 65.762 66.699 -0.937 RESID 19 (T): CB 67.762 67.762 68.406 -0.645 RESID 19 (T): H 7.618 7.618 7.348 0.270 RESID 20 (L): N 121.346 121.346 121.645 -0.299 RESID 20 (L): C 178.591 178.591 178.828 -0.237 RESID 20 (L): CA 57.830 57.830 58.234 -0.404 RESID 20 (L): CB 40.426 40.426 41.490 -1.064 RESID 20 (L): H 7.956 7.956 8.557 -0.601 RESID 21 (N): N 116.331 116.331 117.347 -1.016 RESID 21 (N): C 177.526 177.526 177.374 0.152 RESID 21 (N): CA 55.679 55.679 56.164 -0.485 RESID 21 (N): CB 37.657 37.657 38.352 -0.695 RESID 21 (N): H 8.517 8.517 8.305 0.212 RESID 22 (A): N 122.526 122.526 123.338 -0.812 RESID 22 (A): CA 54.428 54.428 55.156 -0.727 RESID 22 (A): CB 17.409 17.409 18.117 -0.708 RESID 22 (A): H 7.702 7.702 7.961 -0.259 RESID 23 (W): C 175.906 175.906 178.109 -2.203 RESID 23 (W): CA 58.122 58.122 60.159 -2.037 RESID 23 (W): CB 29.341 29.341 29.869 -0.528 RESID 24 (V): N 118.480 118.480 119.539 -1.059 RESID 24 (V): C 178.306 178.306 177.512 0.794 RESID 24 (V): CA 66.097 66.097 65.723 0.374 RESID 24 (V): CB 30.675 30.675 31.511 -0.836 RESID 24 (V): H 8.221 8.221 8.185 0.036 RESID 25 (K): N 118.035 118.035 121.028 -2.993 RESID 25 (K): C 178.704 178.704 178.462 0.242 RESID 25 (K): CA 58.386 58.386 59.694 -1.308 RESID 25 (K): CB 30.792 30.792 32.314 -1.522 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.994 -0.525 RESID 26 (V): CA 65.601 65.601 66.656 -1.055 RESID 27 (V): N 120.533 120.533 118.750 1.783 RESID 27 (V): C 179.017 179.017 177.772 1.245 RESID 27 (V): CA 65.302 65.302 65.992 -0.690 RESID 27 (V): CB 29.846 29.846 30.635 -0.789 RESID 27 (V): H 7.246 7.246 7.365 -0.119 RESID 28 (E): N 119.999 119.999 118.979 1.020 RESID 28 (E): C 178.548 178.548 179.290 -0.742 RESID 28 (E): CA 58.829 58.829 59.471 -0.642 RESID 28 (E): CB 28.996 28.996 29.467 -0.471 RESID 28 (E): H 8.163 8.163 7.506 0.657 RESID 29 (E): N 116.358 116.358 118.807 -2.449 RESID 29 (E): C 178.425 178.425 178.892 -0.467 RESID 29 (E): CA 58.042 58.042 57.929 0.113 RESID 29 (E): CB 29.953 29.953 30.308 -0.355 RESID 29 (E): H 8.002 8.002 8.022 -0.020 RESID 30 (K): N 115.943 115.943 120.093 -4.150 RESID 30 (K): C 176.723 176.723 175.664 1.059 RESID 30 (K): CA 54.979 54.979 53.950 1.029 RESID 30 (K): CB 31.428 31.428 29.967 1.461 RESID 30 (K): H 8.310 8.310 8.329 -0.019 RESID 31 (A): N 123.665 123.665 123.373 0.292 RESID 31 (A): C 174.015 174.015 176.692 -2.677 RESID 31 (A): CA 52.642 52.642 54.442 -1.800 RESID 31 (A): CB 16.588 16.588 18.424 -1.835 RESID 31 (A): H 7.781 7.781 7.280 0.501 RESID 32 (F): N 113.862 113.862 117.193 -3.331 RESID 32 (F): C 174.661 174.661 174.475 0.186 RESID 32 (F): CA 57.609 57.609 55.927 1.682 RESID 32 (F): CB 36.578 36.578 37.995 -1.417 RESID 32 (F): H 7.179 7.179 8.037 -0.858 RESID 33 (S): N 114.864 114.864 118.928 -4.064 RESID 33 (S): C 173.330 173.330 174.209 -0.879 RESID 33 (S): CA 56.575 56.575 58.068 -1.493 RESID 33 (S): CB 62.710 62.710 63.219 -0.509 RESID 33 (S): H 7.105 7.105 7.582 -0.477 RESID 34 (P): C 178.587 178.587 178.505 0.082 RESID 34 (P): CA 65.758 65.758 65.339 0.419 RESID 34 (P): CB 30.853 30.853 31.837 -0.984 RESID 35 (E): N 116.240 116.240 117.492 -1.252 RESID 35 (E): C 177.344 177.344 178.725 -1.381 RESID 35 (E): CA 58.325 58.325 58.975 -0.650 RESID 35 (E): CB 28.896 28.896 29.099 -0.203 RESID 35 (E): H 8.506 8.506 8.856 -0.350 RESID 36 (V): N 117.206 117.206 119.786 -2.580 RESID 36 (V): C 176.812 176.812 177.637 -0.825 RESID 36 (V): CA 64.643 64.643 66.188 -1.545 RESID 36 (V): CB 30.708 30.708 31.755 -1.046 RESID 36 (V): H 8.179 8.179 7.963 0.216 RESID 37 (I): N 119.576 119.576 120.456 -0.880 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.125 0.169 RESID 37 (I): CB 34.031 34.031 35.555 -1.524 RESID 37 (I): H 7.438 7.438 7.540 -0.102 RESID 38 (P): C 180.208 180.208 179.071 1.137 RESID 38 (P): CA 64.991 64.991 65.971 -0.980 RESID 38 (P): CB 29.647 29.647 31.596 -1.949 RESID 39 (M): N 116.413 116.413 116.610 -0.197 RESID 39 (M): C 177.328 177.328 178.328 -1.000 RESID 39 (M): CA 57.774 57.774 57.690 0.084 RESID 39 (M): CB 31.107 31.107 31.771 -0.664 RESID 39 (M): H 7.024 7.024 7.534 -0.510 RESID 40 (F): N 120.989 120.989 121.141 -0.152 RESID 40 (F): C 178.739 178.739 177.229 1.510 RESID 40 (F): CA 61.458 61.458 61.894 -0.436 RESID 40 (F): CB 37.571 37.571 38.876 -1.305 RESID 40 (F): H 8.736 8.736 8.991 -0.255 RESID 41 (S): N 114.834 114.834 116.187 -1.353 RESID 41 (S): C 175.784 175.784 176.580 -0.796 RESID 41 (S): CA 61.979 61.979 61.419 0.560 RESID 41 (S): H 8.329 8.329 8.126 0.203 RESID 42 (A): N 122.458 122.458 125.301 -2.843 RESID 42 (A): C 180.324 180.324 180.258 0.066 RESID 42 (A): CA 54.372 54.372 54.669 -0.297 RESID 42 (A): CB 17.418 17.418 18.558 -1.140 RESID 42 (A): H 7.710 7.710 7.579 0.131 RESID 44 (S): N 109.668 109.668 110.652 -0.984 RESID 44 (S): C 174.789 174.789 174.176 0.613 RESID 44 (S): CA 57.032 57.032 57.234 -0.202 RESID 44 (S): CB 62.801 62.801 62.592 0.209 RESID 44 (S): H 7.079 7.079 7.577 -0.498 RESID 45 (E): N 125.622 125.622 122.937 2.685 RESID 45 (E): C 178.227 178.227 177.383 0.844 RESID 45 (E): CA 57.752 57.752 57.328 0.424 RESID 45 (E): CB 28.288 28.288 29.070 -0.782 RESID 45 (E): H 7.015 7.015 7.249 -0.234 RESID 46 (G): N 115.828 115.828 110.804 5.024 RESID 46 (G): C 174.318 174.318 173.925 0.393 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.606 0.606 RESID 47 (A): N 120.284 120.284 124.559 -4.275 RESID 47 (A): C 178.457 178.457 177.249 1.208 RESID 47 (A): CA 52.699 52.699 51.972 0.727 RESID 47 (A): CB 19.291 19.291 19.338 -0.047 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.521 -6.072 RESID 48 (T): C 174.625 174.625 174.602 0.023 RESID 48 (T): CA 59.499 59.499 59.438 0.061 RESID 48 (T): CB 68.913 68.913 68.724 0.189 RESID 48 (T): H 8.718 8.718 7.965 0.753 RESID 49 (P): C 176.943 176.943 178.589 -1.646 RESID 49 (P): CA 66.751 66.751 66.210 0.541 RESID 49 (P): CB 29.736 29.736 31.634 -1.899 RESID 50 (Q): N 116.424 116.424 117.274 -0.850 RESID 50 (Q): C 178.919 178.919 177.799 1.120 RESID 50 (Q): CA 59.693 59.693 59.160 0.533 RESID 50 (Q): CB 28.084 28.084 28.320 -0.236 RESID 50 (Q): H 8.342 8.342 8.001 0.341 RESID 51 (D): N 120.826 120.826 120.338 0.488 RESID 51 (D): C 178.224 178.224 179.008 -0.784 RESID 51 (D): CA 57.228 57.228 57.203 0.025 RESID 51 (D): CB 40.617 40.617 40.495 0.122 RESID 51 (D): H 7.919 7.919 7.603 0.317 RESID 52 (L): N 120.317 120.317 119.860 0.457 RESID 52 (L): C 178.982 178.982 179.014 -0.032 RESID 52 (L): CA 57.690 57.690 58.109 -0.419 RESID 52 (L): CB 39.442 39.442 41.748 -2.306 RESID 52 (L): H 8.039 8.039 8.316 -0.277 RESID 53 (N): N 118.163 118.163 117.237 0.926 RESID 53 (N): C 178.149 178.149 177.549 0.600 RESID 53 (N): CA 56.040 56.040 56.132 -0.092 RESID 53 (N): CB 36.716 36.716 38.340 -1.624 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.122 2.061 RESID 54 (T): C 177.093 177.093 176.769 0.324 RESID 54 (T): CA 66.747 66.747 66.786 -0.039 RESID 54 (T): CB 67.605 67.605 68.570 -0.966 RESID 54 (T): H 8.362 8.362 8.004 0.358 RESID 55 (M): N 120.374 120.374 120.449 -0.075 RESID 55 (M): C 179.477 179.477 178.731 0.746 RESID 55 (M): CA 59.922 59.922 58.532 1.390 RESID 55 (M): CB 32.091 32.091 32.123 -0.032 RESID 55 (M): H 7.905 7.905 7.949 -0.044 RESID 56 (L): N 121.034 121.034 120.499 0.535 RESID 56 (L): C 178.977 178.977 179.456 -0.479 RESID 56 (L): CA 57.690 57.690 58.299 -0.609 RESID 56 (L): CB 40.223 40.223 41.516 -1.293 RESID 56 (L): H 8.525 8.525 7.999 0.526 RESID 57 (N): N 116.447 116.447 118.553 -2.106 RESID 57 (N): C 177.102 177.102 178.165 -1.063 RESID 57 (N): CA 54.773 54.773 56.008 -1.235 RESID 57 (N): CB 37.490 37.490 37.976 -0.486 RESID 57 (N): H 8.375 8.375 8.672 -0.297 RESID 58 (T): N 111.724 111.724 115.505 -3.781 RESID 58 (T): C 174.958 174.958 175.705 -0.747 RESID 58 (T): CA 63.653 63.653 65.550 -1.897 RESID 58 (T): CB 68.986 68.986 69.136 -0.150 RESID 58 (T): H 7.483 7.483 7.744 -0.261 RESID 59 (V): N 120.153 120.153 114.510 5.643 RESID 59 (V): C 175.994 175.994 176.755 -0.761 RESID 59 (V): CA 62.564 62.564 60.276 2.288 RESID 59 (V): CB 30.523 30.523 31.618 -1.095 RESID 59 (V): H 7.307 7.307 7.428 -0.121 RESID 60 (G): N 113.309 113.309 110.592 2.717 RESID 60 (G): C 174.472 174.472 175.280 -0.808 RESID 60 (G): CA 44.892 44.892 47.188 -2.296 RESID 60 (G): H 8.197 8.197 7.473 0.724 RESID 61 (G): N 108.981 108.981 108.351 0.630 RESID 61 (G): C 173.931 173.931 175.348 -1.417 RESID 61 (G): CA 44.938 44.938 45.776 -0.838 RESID 61 (G): H 8.205 8.205 8.263 -0.058 RESID 62 (H): N 119.423 119.423 123.313 -3.890 RESID 62 (H): CA 55.375 55.375 54.714 0.661 RESID 62 (H): CB 28.338 28.338 28.596 -0.258 RESID 62 (H): H 8.249 8.249 7.587 0.662 RESID 63 (Q): N 120.112 120.112 124.902 -4.790 RESID 63 (Q): C 178.619 178.619 176.850 1.769 RESID 63 (Q): CA 60.016 60.016 59.406 0.610 RESID 63 (Q): CB 27.470 27.470 28.413 -0.943 RESID 63 (Q): H 8.312 8.312 8.091 0.221 RESID 64 (A): N 122.070 122.070 122.640 -0.570 RESID 64 (A): C 180.645 180.645 178.641 2.004 RESID 64 (A): CA 54.363 54.363 54.754 -0.391 RESID 64 (A): CB 16.830 16.830 17.940 -1.110 RESID 64 (A): H 8.646 8.646 8.611 0.035 RESID 65 (A): N 122.101 122.101 120.943 1.158 RESID 65 (A): C 179.165 179.165 179.120 0.045 RESID 65 (A): CA 54.323 54.323 54.708 -0.385 RESID 65 (A): CB 17.403 17.403 18.341 -0.938 RESID 65 (A): H 7.938 7.938 7.816 0.122 RESID 66 (M): N 115.922 115.922 118.481 -2.559 RESID 66 (M): C 179.437 179.437 178.359 1.078 RESID 66 (M): CA 56.210 56.210 58.310 -2.100 RESID 66 (M): CB 29.680 29.680 32.024 -2.344 RESID 66 (M): H 8.328 8.328 8.489 -0.161 RESID 67 (Q): N 120.598 120.598 118.428 2.170 RESID 67 (Q): C 178.374 178.374 178.660 -0.286 RESID 67 (Q): CA 58.420 58.420 58.874 -0.454 RESID 67 (Q): CB 26.882 26.882 28.353 -1.471 RESID 67 (Q): H 8.174 8.174 8.222 -0.048 RESID 68 (M): N 119.693 119.693 118.961 0.732 RESID 68 (M): C 179.669 179.669 179.029 0.640 RESID 68 (M): CA 58.406 58.406 59.467 -1.061 RESID 68 (M): CB 31.717 31.717 32.611 -0.894 RESID 68 (M): H 7.557 7.557 7.731 -0.174 RESID 69 (L): N 123.248 123.248 119.870 3.378 RESID 69 (L): C 178.454 178.454 178.804 -0.350 RESID 69 (L): CA 58.521 58.521 57.978 0.542 RESID 69 (L): CB 40.712 40.712 41.252 -0.540 RESID 69 (L): H 8.287 8.287 8.406 -0.119 RESID 70 (K): N 119.528 119.528 120.324 -0.796 RESID 70 (K): C 178.891 178.891 178.609 0.282 RESID 70 (K): CA 59.369 59.369 60.098 -0.729 RESID 70 (K): CB 30.800 30.800 32.300 -1.500 RESID 70 (K): H 8.306 8.306 8.358 -0.052 RESID 71 (E): N 119.059 119.059 118.137 0.922 RESID 71 (E): C 179.464 179.464 179.261 0.203 RESID 71 (E): CA 59.103 59.103 59.393 -0.290 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.163 8.163 7.969 0.194 RESID 72 (T): N 117.976 117.976 117.340 0.636 RESID 72 (T): C 175.916 175.916 176.340 -0.424 RESID 72 (T): CA 66.907 66.907 67.307 -0.400 RESID 72 (T): CB 68.163 68.163 68.790 -0.627 RESID 72 (T): H 7.794 7.794 7.705 0.089 RESID 73 (I): N 122.293 122.293 122.202 0.091 RESID 73 (I): C 176.844 176.844 177.709 -0.865 RESID 73 (I): CA 65.347 65.347 65.722 -0.376 RESID 73 (I): CB 37.020 37.020 37.870 -0.850 RESID 73 (I): H 8.260 8.260 8.589 -0.329 RESID 74 (N): N 116.956 116.956 117.735 -0.779 RESID 74 (N): C 178.642 178.642 177.733 0.909 RESID 74 (N): CA 55.588 55.588 56.110 -0.522 RESID 74 (N): CB 37.023 37.023 37.792 -0.770 RESID 74 (N): H 8.165 8.165 8.610 -0.445 RESID 75 (E): N 122.128 122.128 120.819 1.309 RESID 75 (E): C 179.549 179.549 178.804 0.745 RESID 75 (E): CA 58.896 58.896 59.203 -0.307 RESID 75 (E): CB 28.408 28.408 29.440 -1.032 RESID 75 (E): H 7.915 7.915 7.919 -0.004 RESID 76 (E): N 120.857 120.857 119.242 1.615 RESID 76 (E): C 179.419 179.419 178.572 0.847 RESID 76 (E): CA 57.647 57.647 58.395 -0.748 RESID 76 (E): CB 26.078 26.078 28.424 -2.346 RESID 76 (E): H 8.090 8.090 8.133 -0.043 RESID 77 (A): N 124.318 124.318 121.459 2.859 RESID 77 (A): C 178.886 178.886 179.184 -0.298 RESID 77 (A): CA 54.437 54.437 54.984 -0.547 RESID 77 (A): CB 16.640 16.640 18.103 -1.463 RESID 77 (A): H 8.246 8.246 7.975 0.271 RESID 78 (A): N 119.667 119.667 120.719 -1.052 RESID 78 (A): C 181.374 181.374 179.290 2.084 RESID 78 (A): CA 54.261 54.261 54.764 -0.503 RESID 78 (A): CB 16.777 16.777 18.265 -1.488 RESID 78 (A): H 7.439 7.439 7.674 -0.235 RESID 79 (E): N 121.472 121.472 119.734 1.738 RESID 79 (E): C 178.435 178.435 178.292 0.143 RESID 79 (E): CA 58.099 58.099 58.820 -0.721 RESID 79 (E): CB 28.086 28.086 29.785 -1.699 RESID 79 (E): H 7.696 7.696 7.599 0.097 RESID 80 (W): N 121.572 121.572 122.347 -0.775 RESID 80 (W): C 179.617 179.617 178.013 1.604 RESID 80 (W): CA 61.361 61.361 60.949 0.412 RESID 80 (W): CB 28.839 28.839 29.674 -0.835 RESID 80 (W): H 8.413 8.413 8.760 -0.347 RESID 81 (D): N 120.002 120.002 118.402 1.600 RESID 81 (D): C 178.558 178.558 178.496 0.062 RESID 81 (D): CA 57.136 57.136 57.271 -0.135 RESID 81 (D): CB 38.951 38.951 39.938 -0.987 RESID 81 (D): H 8.161 8.161 8.135 0.026 RESID 82 (R): N 121.010 121.010 119.562 1.448 RESID 82 (R): C 178.218 178.218 178.235 -0.017 RESID 82 (R): CA 58.773 58.773 58.671 0.102 RESID 82 (R): CB 29.605 29.605 30.268 -0.663 RESID 82 (R): H 7.766 7.766 7.329 0.437 RESID 83 (L): N 117.107 117.107 118.322 -1.215 RESID 83 (L): C 176.303 176.303 177.142 -0.839 RESID 83 (L): CA 54.728 54.728 56.553 -1.825 RESID 83 (L): CB 41.570 41.570 42.467 -0.897 RESID 83 (L): H 7.525 7.525 7.741 -0.216 RESID 84 (H): N 117.358 117.358 115.356 2.002 RESID 84 (H): CA 52.667 52.667 52.480 0.187 RESID 84 (H): CB 26.492 26.492 29.827 -3.335 RESID 84 (H): H 7.603 7.603 7.852 -0.249 RESID 85 (P): C 177.121 177.121 176.879 0.242 RESID 85 (P): CA 62.693 62.693 62.704 -0.011 RESID 85 (P): CB 30.970 30.970 32.346 -1.376 RESID 86 (V): N 121.059 121.059 121.938 -0.879 RESID 86 (V): C 176.303 176.303 176.336 -0.033 RESID 86 (V): CA 61.702 61.702 63.539 -1.837 RESID 86 (V): CB 31.957 31.957 32.331 -0.374 RESID 86 (V): H 8.126 8.126 8.296 -0.170 RESID 87 (H): N 125.415 125.415 124.242 1.173 RESID 87 (H): CA 55.425 55.425 55.402 0.023 RESID 87 (H): CB 29.192 29.192 31.490 -2.298 RESID 87 (H): H 8.746 8.746 8.682 0.064 RESID 88 (A): N 127.648 127.648 128.908 -1.260 RESID 88 (A): C 177.480 177.480 178.260 -0.780 RESID 88 (A): CA 51.855 51.855 52.367 -0.512 RESID 88 (A): CB 18.400 18.400 18.569 -0.169 RESID 88 (A): H 8.377 8.377 8.579 -0.202 RESID 89 (G): N 109.302 109.302 108.358 0.944 RESID 89 (G): C 171.236 171.236 172.781 -1.545 RESID 89 (G): CA 43.948 43.948 44.094 -0.146 RESID 89 (G): H 7.929 7.929 7.089 0.840 RESID 90 (P): C 176.953 176.953 176.129 0.824 RESID 90 (P): CA 62.511 62.511 62.636 -0.125 RESID 90 (P): CB 31.228 31.228 32.504 -1.276 RESID 91 (I): N 122.181 122.181 121.416 0.765 RESID 91 (I): C 175.776 175.776 176.313 -0.537 RESID 91 (I): CA 59.711 59.711 58.887 0.824 RESID 91 (I): CB 37.679 37.679 37.634 0.045 RESID 91 (I): H 8.239 8.239 8.140 0.099 RESID 92 (A): N 130.746 130.746 130.582 0.164 RESID 92 (A): C 175.049 175.049 176.853 -1.804 RESID 92 (A): CA 50.054 50.054 51.110 -1.056 RESID 92 (A): CB 17.059 17.059 18.564 -1.505 RESID 92 (A): H 8.260 8.260 8.827 -0.567 RESID 93 (P): C 178.165 178.165 177.243 0.922 RESID 93 (P): CA 63.580 63.580 64.600 -1.020 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.242 8.033 RESID 94 (G): C 174.269 174.269 173.747 0.522 RESID 94 (G): CA 44.895 44.895 44.890 0.005 RESID 94 (G): H 8.610 8.610 8.228 0.382 RESID 95 (Q): N 120.052 120.052 118.713 1.339 RESID 95 (Q): C 175.195 175.195 174.772 0.423 RESID 95 (Q): CA 54.175 54.175 54.543 -0.368 RESID 95 (Q): CB 28.925 28.925 31.573 -2.648 RESID 95 (Q): H 7.785 7.785 7.877 -0.092 RESID 96 (M): N 121.572 121.572 120.482 1.090 RESID 96 (M): C 176.072 176.072 175.229 0.843 RESID 96 (M): CA 54.297 54.297 54.627 -0.330 RESID 96 (M): CB 33.491 33.491 34.702 -1.211 RESID 96 (M): H 8.414 8.414 8.376 0.038 RESID 97 (R): N 123.907 123.907 126.822 -2.915 RESID 97 (R): C 174.875 174.875 175.742 -0.867 RESID 97 (R): CA 54.851 54.851 56.454 -1.603 RESID 97 (R): CB 29.102 29.102 31.013 -1.911 RESID 97 (R): H 8.664 8.664 8.607 0.057 RESID 98 (E): N 123.482 123.482 125.571 -2.089 RESID 98 (E): C 174.698 174.698 175.249 -0.551 RESID 98 (E): CA 53.830 53.830 55.198 -1.368 RESID 98 (E): CB 28.870 28.870 29.781 -0.911 RESID 98 (E): H 8.642 8.642 8.712 -0.070 RESID 99 (P): C 177.311 177.311 176.551 0.760 RESID 99 (P): CA 62.255 62.255 62.170 0.085 RESID 100 (R): N 122.208 122.208 120.850 1.358 RESID 100 (R): C 178.541 178.541 178.501 0.040 RESID 100 (R): CA 52.801 52.801 55.562 -2.761 RESID 100 (R): CB 29.642 29.642 32.157 -2.515 RESID 100 (R): H 9.697 9.697 8.524 1.173 RESID 101 (G): N 117.170 117.170 108.486 8.684 RESID 101 (G): C 176.082 176.082 176.054 0.028 RESID 101 (G): CA 48.020 48.020 47.575 0.445 RESID 101 (G): H 11.573 11.573 9.225 2.348 RESID 102 (S): N 115.094 115.094 115.925 -0.831 RESID 102 (S): C 176.937 176.937 176.226 0.711 RESID 102 (S): CA 60.434 60.434 61.921 -1.487 RESID 102 (S): CB 61.273 61.273 62.682 -1.409 RESID 102 (S): H 9.196 9.196 8.630 0.566 RESID 103 (D): N 123.328 123.328 123.181 0.147 RESID 103 (D): C 179.792 179.792 177.852 1.940 RESID 103 (D): CA 56.436 56.436 57.121 -0.685 RESID 103 (D): CB 40.620 40.620 40.433 0.187 RESID 103 (D): H 7.310 7.310 7.452 -0.142 RESID 104 (I): N 126.102 126.102 119.034 7.068 RESID 104 (I): C 172.720 172.720 176.527 -3.807 RESID 104 (I): CA 65.307 65.307 64.021 1.286 RESID 104 (I): CB 35.733 35.733 37.451 -1.718 RESID 104 (I): H 7.372 7.372 7.461 -0.089 RESID 105 (A): N 112.554 112.554 118.259 -5.705 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.646 -1.546 RESID 105 (A): CB 17.583 17.583 19.136 -1.553 RESID 105 (A): H 6.904 6.904 7.561 -0.657 RESID 106 (G): N 102.538 102.538 106.854 -4.316 RESID 106 (G): C 173.806 173.806 175.571 -1.765 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.264 -0.366 RESID 107 (T): N 113.544 113.544 115.387 -1.843 RESID 107 (T): C 177.016 177.016 175.581 1.435 RESID 107 (T): CA 63.516 63.516 64.877 -1.361 RESID 107 (T): CB 68.163 68.163 69.044 -0.881 RESID 107 (T): H 8.163 8.163 8.001 0.162 RESID 108 (T): N 106.573 106.573 115.556 -8.983 RESID 108 (T): C 173.268 173.268 173.078 0.190 RESID 108 (T): CA 60.605 60.605 62.420 -1.815 RESID 108 (T): CB 68.841 68.841 69.593 -0.752 RESID 108 (T): H 7.075 7.075 7.549 -0.474 RESID 109 (S): N 112.536 112.536 115.612 -3.076 RESID 109 (S): C 174.094 174.094 173.120 0.974 RESID 109 (S): CA 53.701 53.701 56.571 -2.870 RESID 109 (S): CB 65.895 65.895 65.102 0.793 RESID 109 (S): H 7.060 7.060 7.780 -0.720 RESID 110 (T): N 113.004 113.004 113.814 -0.810 RESID 110 (T): C 175.876 175.876 175.586 0.290 RESID 110 (T): CA 59.162 59.162 60.139 -0.977 RESID 110 (T): CB 70.769 70.769 71.075 -0.306 RESID 110 (T): H 8.787 8.787 8.156 0.631 RESID 111 (L): N 122.967 122.967 123.945 -0.978 RESID 111 (L): C 178.174 178.174 178.743 -0.569 RESID 111 (L): CA 56.860 56.860 58.254 -1.394 RESID 111 (L): CB 39.984 39.984 41.321 -1.337 RESID 111 (L): H 8.741 8.741 8.802 -0.061 RESID 112 (Q): N 116.024 116.024 116.559 -0.535 RESID 112 (Q): C 179.694 179.694 178.711 0.983 RESID 112 (Q): CA 59.104 59.104 59.025 0.079 RESID 112 (Q): CB 26.831 26.831 27.621 -0.790 RESID 112 (Q): H 8.081 8.081 8.629 -0.548 RESID 113 (E): N 121.141 121.141 119.647 1.494 RESID 113 (E): C 177.759 177.759 179.091 -1.332 RESID 113 (E): CA 58.358 58.358 58.882 -0.524 RESID 113 (E): CB 28.283 28.283 28.951 -0.668 RESID 113 (E): H 7.593 7.593 7.625 -0.032 RESID 114 (Q): N 118.198 118.198 119.594 -1.396 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.393 0.190 RESID 114 (Q): CB 26.944 26.944 28.906 -1.962 RESID 114 (Q): H 7.933 7.933 8.208 -0.275 RESID 115 (I): N 118.448 118.448 120.121 -1.673 RESID 115 (I): C 179.560 179.560 178.181 1.379 RESID 115 (I): CA 65.155 65.155 64.880 0.275 RESID 115 (I): CB 37.279 37.279 37.755 -0.477 RESID 115 (I): H 8.568 8.568 8.627 -0.059 RESID 116 (G): N 111.302 111.302 107.979 3.323 RESID 116 (G): C 176.050 176.050 175.637 0.413 RESID 116 (G): CA 46.771 46.771 46.853 -0.082 RESID 116 (G): H 8.091 8.091 8.100 -0.009 RESID 117 (W): N 121.876 121.876 121.232 0.644 RESID 117 (W): C 178.942 178.942 178.603 0.339 RESID 117 (W): CA 61.621 61.621 58.284 3.337 RESID 117 (W): CB 26.857 26.857 29.698 -2.841 RESID 117 (W): H 8.199 8.199 7.738 0.461 RESID 118 (M): N 116.528 116.528 117.568 -1.040 RESID 118 (M): C 177.384 177.384 177.194 0.190 RESID 118 (M): CA 59.275 59.275 58.783 0.492 RESID 118 (M): CB 33.959 33.959 33.102 0.857 RESID 118 (M): H 8.442 8.442 8.291 0.151 RESID 119 (T): N 105.036 105.036 107.472 -2.436 RESID 119 (T): C 173.698 173.698 174.897 -1.199 RESID 119 (T): CA 60.667 60.667 61.460 -0.793 RESID 119 (T): CB 69.513 69.513 69.529 -0.016 RESID 119 (T): H 7.840 7.840 7.829 0.011 RESID 120 (H): N 123.828 123.828 123.090 0.738 RESID 120 (H): CA 56.865 56.865 57.149 -0.284 RESID 120 (H): CB 28.064 28.064 31.230 -3.167 RESID 120 (H): H 7.160 7.160 7.718 -0.558 RESID 121 (N): N 119.862 119.862 120.804 -0.942 RESID 121 (N): C 172.676 172.676 173.649 -0.973 RESID 121 (N): CA 48.832 48.832 51.478 -2.646 RESID 121 (N): CB 39.097 39.097 39.074 0.023 RESID 121 (N): H 7.310 7.310 7.611 -0.301 RESID 123 (P): C 177.534 177.534 176.006 1.528 RESID 123 (P): CA 63.741 63.741 63.327 0.414 RESID 123 (P): CB 31.775 31.775 32.239 -0.463 RESID 124 (I): N 122.925 122.925 122.066 0.859 RESID 124 (I): C 176.283 176.283 174.764 1.519 RESID 124 (I): CA 58.730 58.730 57.208 1.522 RESID 124 (I): CB 37.233 37.233 38.028 -0.794 RESID 124 (I): H 8.174 8.174 8.615 -0.441 RESID 125 (P): C 176.868 176.868 177.147 -0.279 RESID 125 (P): CA 62.385 62.385 62.126 0.259 RESID 125 (P): CB 27.782 27.782 29.914 -2.132 RESID 126 (V): N 116.272 116.272 118.344 -2.072 RESID 126 (V): C 176.584 176.584 177.105 -0.521 RESID 126 (V): CA 65.369 65.369 65.883 -0.514 RESID 126 (V): CB 29.835 29.835 30.548 -0.713 RESID 126 (V): H 8.968 8.968 8.091 0.877 RESID 127 (G): N 106.453 106.453 108.800 -2.347 RESID 127 (G): C 174.703 174.703 175.507 -0.804 RESID 127 (G): CA 46.759 46.759 47.232 -0.473 RESID 127 (G): H 7.649 7.649 8.428 -0.779 RESID 128 (E): N 121.659 121.659 122.049 -0.390 RESID 128 (E): C 179.564 179.564 178.789 0.775 RESID 128 (E): CA 57.803 57.803 58.968 -1.165 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.568 -0.077 RESID 129 (I): N 121.519 121.519 120.082 1.437 RESID 129 (I): C 176.160 176.160 177.310 -1.150 RESID 129 (I): CA 64.796 64.796 64.951 -0.155 RESID 129 (I): CB 37.048 37.048 37.570 -0.522 RESID 129 (I): H 7.994 7.994 7.929 0.065 RESID 130 (Y): N 117.160 117.160 119.433 -2.273 RESID 130 (Y): C 178.253 178.253 177.099 1.154 RESID 130 (Y): CA 55.169 55.169 59.830 -4.661 RESID 130 (Y): CB 35.832 35.832 37.794 -1.962 RESID 130 (Y): H 7.161 7.161 7.634 -0.473 RESID 131 (K): N 116.788 116.788 119.444 -2.656 RESID 131 (K): C 177.725 177.725 178.598 -0.873 RESID 131 (K): CA 59.987 59.987 59.726 0.261 RESID 131 (K): CB 31.065 31.065 32.160 -1.095 RESID 131 (K): H 7.892 7.892 7.808 0.084 RESID 132 (R): N 118.026 118.026 119.618 -1.592 RESID 132 (R): C 179.174 179.174 178.763 0.411 RESID 132 (R): CA 59.443 59.443 59.587 -0.144 RESID 132 (R): CB 28.352 28.352 30.012 -1.660 RESID 132 (R): H 7.443 7.443 7.774 -0.331 RESID 133 (W): N 122.221 122.221 118.574 3.647 RESID 133 (W): C 178.412 178.412 178.959 -0.547 RESID 133 (W): CA 57.964 57.964 58.853 -0.889 RESID 133 (W): CB 28.473 28.473 28.599 -0.127 RESID 133 (W): H 7.838 7.838 7.548 0.290 RESID 134 (I): N 119.651 119.651 120.029 -0.378 RESID 134 (I): C 178.206 178.206 178.286 -0.080 RESID 134 (I): CA 64.967 64.967 65.805 -0.838 RESID 134 (I): CB 36.899 36.899 37.481 -0.582 RESID 134 (I): H 8.356 8.356 7.923 0.433 RESID 135 (I): N 121.563 121.563 120.029 1.534 RESID 135 (I): C 178.458 178.458 178.100 0.358 RESID 135 (I): CA 65.746 65.746 65.386 0.360 RESID 135 (I): CB 36.587 36.587 37.701 -1.114 RESID 135 (I): H 8.721 8.721 8.137 0.584 RESID 136 (L): N 122.910 122.910 120.927 1.983 RESID 136 (L): C 180.667 180.667 178.851 1.816 RESID 136 (L): CA 58.362 58.362 58.053 0.309 RESID 136 (L): CB 40.278 40.278 41.383 -1.105 RESID 136 (L): H 8.195 8.195 8.227 -0.032 RESID 137 (G): N 108.300 108.300 106.779 1.521 RESID 137 (G): C 175.559 175.559 176.158 -0.599 RESID 137 (G): CA 47.114 47.114 47.174 -0.060 RESID 137 (G): H 8.104 8.104 8.008 0.096 RESID 138 (L): N 123.101 123.101 122.342 0.759 RESID 138 (L): C 178.850 178.850 178.612 0.238 RESID 138 (L): CA 57.568 57.568 57.838 -0.270 RESID 138 (L): CB 40.986 40.986 41.518 -0.532 RESID 138 (L): H 9.333 9.333 8.282 1.051 RESID 139 (N): N 117.852 117.852 117.587 0.265 RESID 139 (N): C 177.742 177.742 177.389 0.353 RESID 139 (N): CA 56.533 56.533 56.805 -0.272 RESID 139 (N): CB 38.540 38.540 38.539 0.001 RESID 139 (N): H 8.600 8.600 8.361 0.239 RESID 140 (K): N 119.693 119.693 120.601 -0.908 RESID 140 (K): C 178.941 178.941 179.106 -0.165 RESID 140 (K): CA 59.532 59.532 59.345 0.187 RESID 140 (K): CB 31.590 31.590 32.382 -0.792 RESID 140 (K): H 7.498 7.498 7.560 -0.062 RESID 141 (I): N 120.496 120.496 119.564 0.932 RESID 141 (I): C 178.242 178.242 178.302 -0.060 RESID 141 (I): CA 64.715 64.715 65.216 -0.501 RESID 141 (I): CB 37.361 37.361 38.221 -0.860 RESID 141 (I): H 7.830 7.830 7.945 -0.115 RESID 142 (V): N 118.907 118.907 118.900 0.007 RESID 142 (V): C 178.837 178.837 177.731 1.106 RESID 142 (V): CA 65.073 65.073 65.755 -0.682 RESID 142 (V): CB 30.815 30.815 31.300 -0.485 RESID 142 (V): H 8.405 8.405 8.298 0.107 RESID 143 (R): N 118.053 118.053 117.769 0.284 RESID 143 (R): C 177.905 177.905 178.155 -0.250 RESID 143 (R): CA 57.985 57.985 58.287 -0.302 RESID 143 (R): CB 29.022 29.022 29.525 -0.503 RESID 143 (R): H 7.497 7.497 8.066 -0.569 RESID 144 (M): N 117.938 117.938 117.735 0.203 RESID 144 (M): C 177.038 177.038 178.269 -1.231 RESID 144 (M): CA 57.002 57.002 57.960 -0.958 RESID 144 (M): CB 31.937 31.937 32.873 -0.936 RESID 144 (M): H 7.794 7.794 7.696 0.098 RESID 145 (Y): N 117.996 117.996 120.002 -2.006 RESID 145 (Y): C 175.823 175.823 175.648 0.175 RESID 145 (Y): CA 58.392 58.392 60.184 -1.792 RESID 145 (Y): CB 38.055 38.055 38.978 -0.923 RESID 145 (Y): H 7.957 7.957 7.943 0.014 RESID 146 (S): N 117.703 117.703 111.187 6.516 RESID 146 (S): CA 55.843 55.843 55.643 0.200 RESID 146 (S): CB 62.819 62.819 64.755 -1.936 RESID 146 (S): H 7.816 7.816 7.704 0.112 RESID 147 (P): C 177.307 177.307 175.973 1.334 RESID 147 (P): CA 62.982 62.982 62.692 0.290 RESID 147 (P): CB 31.105 31.105 32.515 -1.410 RESID 148 (T): N 114.189 114.189 111.382 2.807 RESID 148 (T): C 174.384 174.384 175.034 -0.650 RESID 148 (T): CA 61.754 61.754 62.474 -0.720 RESID 148 (T): CB 69.126 69.126 67.354 1.772 RESID 148 (T): H 8.243 8.243 8.200 0.043 RESID 149 (S): N 118.039 118.039 120.082 -2.043 RESID 149 (S): C 176.049 176.049 176.054 -0.005 RESID 149 (S): CA 57.084 57.084 60.642 -3.558 RESID 149 (S): CB 63.773 63.773 63.148 0.625 RESID 149 (S): H 8.209 8.209 8.730 -0.521 RESID 150 (I): N 123.218 123.218 122.144 1.074 RESID 150 (I): C 175.838 175.838 177.552 -1.714 RESID 150 (I): CA 61.409 61.409 63.036 -1.627 RESID 150 (I): CB 37.304 37.304 37.873 -0.569 RESID 150 (I): H 8.462 8.462 8.280 0.182 RESID 151 (L): N 120.025 120.025 120.180 -0.155 RESID 151 (L): C 177.716 177.716 178.027 -0.311 RESID 151 (L): CA 56.064 56.064 57.146 -1.082 RESID 151 (L): CB 40.557 40.557 41.830 -1.273 RESID 151 (L): H 7.571 7.571 7.612 -0.041 RESID 152 (D): N 116.908 116.908 116.117 0.791 RESID 152 (D): C 175.895 175.895 176.421 -0.526 RESID 152 (D): CA 53.746 53.746 53.468 0.278 RESID 152 (D): CB 41.286 41.286 40.742 0.544 RESID 152 (D): H 7.630 7.630 8.073 -0.443 RESID 153 (I): N 122.319 122.319 123.171 -0.852 RESID 153 (I): C 173.853 173.853 175.306 -1.453 RESID 153 (I): CA 59.638 59.638 60.967 -1.329 RESID 153 (I): CB 34.747 34.747 35.956 -1.209 RESID 153 (I): H 7.403 7.403 7.581 -0.178 RESID 154 (R): N 124.387 124.387 126.626 -2.239 RESID 154 (R): C 175.827 175.827 175.180 0.647 RESID 154 (R): CA 53.765 53.765 54.065 -0.300 RESID 154 (R): CB 31.680 31.680 32.773 -1.093 RESID 154 (R): H 8.139 8.139 7.909 0.230 RESID 155 (Q): N 127.249 127.249 124.597 2.652 RESID 155 (Q): C 177.138 177.138 175.463 1.675 RESID 155 (Q): CA 55.402 55.402 55.779 -0.377 RESID 155 (Q): CB 26.369 26.369 29.208 -2.839 RESID 155 (Q): H 7.672 7.672 7.630 0.042 RESID 156 (G): N 116.938 116.938 112.778 4.160 RESID 156 (G): C 173.487 173.487 175.047 -1.560 RESID 156 (G): CA 44.636 44.636 43.056 1.580 RESID 156 (G): H 9.758 9.758 8.489 1.269 RESID 157 (P): C 177.032 177.032 177.482 -0.450 RESID 157 (P): CA 65.230 65.230 64.666 0.564 RESID 157 (P): CB 29.734 29.734 32.175 -2.442 RESID 158 (K): N 115.461 115.461 116.674 -1.213 RESID 158 (K): C 175.647 175.647 175.890 -0.243 RESID 158 (K): CA 53.583 53.583 55.112 -1.529 RESID 158 (K): CB 31.253 31.253 33.050 -1.798 RESID 158 (K): H 8.450 8.450 7.910 0.540 RESID 159 (E): N 126.095 126.095 121.636 4.459 RESID 159 (E): C 174.613 174.613 174.844 -0.231 RESID 159 (E): CA 53.043 53.043 53.579 -0.536 RESID 159 (E): CB 30.960 30.960 30.184 0.776 RESID 159 (E): H 6.953 6.953 7.592 -0.639 RESID 160 (P): C 177.565 177.565 177.083 0.482 RESID 160 (P): CA 62.981 62.981 63.169 -0.188 RESID 160 (P): CB 31.564 31.564 32.141 -0.577 RESID 161 (F): N 128.287 128.287 124.879 3.408 RESID 161 (F): C 176.802 176.802 176.921 -0.119 RESID 161 (F): CA 62.535 62.535 62.425 0.110 RESID 161 (F): CB 38.448 38.448 39.766 -1.318 RESID 161 (F): H 9.394 9.394 9.170 0.224 RESID 162 (R): N 116.012 116.012 117.456 -1.444 RESID 162 (R): C 177.306 177.306 177.188 0.118 RESID 162 (R): CA 59.309 59.309 59.176 0.133 RESID 162 (R): CB 28.973 28.973 29.012 -0.040 RESID 162 (R): H 8.971 8.971 8.485 0.486 RESID 163 (D): N 119.311 119.311 120.875 -1.564 RESID 163 (D): C 178.200 178.200 178.070 0.130 RESID 163 (D): CA 56.674 56.674 56.883 -0.209 RESID 163 (D): CB 39.404 39.404 40.651 -1.247 RESID 163 (D): H 6.904 6.904 7.769 -0.865 RESID 164 (Y): N 124.751 124.751 122.179 2.572 RESID 164 (Y): C 175.827 175.827 176.914 -1.087 RESID 164 (Y): CA 59.022 59.022 61.416 -2.394 RESID 164 (Y): CB 37.334 37.334 38.093 -0.759 RESID 164 (Y): H 7.530 7.530 7.604 -0.074 RESID 165 (V): N 120.451 120.451 119.042 1.409 RESID 165 (V): C 177.809 177.809 178.033 -0.224 RESID 165 (V): CA 65.890 65.890 66.938 -1.048 RESID 165 (V): CB 30.516 30.516 30.832 -0.316 RESID 165 (V): H 8.199 8.199 8.007 0.192 RESID 166 (D): N 117.911 117.911 119.386 -1.475 RESID 166 (D): C 178.810 178.810 178.802 0.008 RESID 166 (D): CA 57.211 57.211 57.480 -0.270 RESID 166 (D): CB 40.419 40.419 40.251 0.168 RESID 166 (D): H 7.436 7.436 7.807 -0.371 RESID 167 (R): N 119.417 119.417 120.134 -0.717 RESID 167 (R): C 178.956 178.956 178.410 0.546 RESID 167 (R): CA 59.500 59.500 59.546 -0.046 RESID 167 (R): CB 29.748 29.748 30.227 -0.479 RESID 167 (R): H 7.846 7.846 7.940 -0.094 RESID 168 (F): N 124.802 124.802 120.424 4.378 RESID 168 (F): C 177.173 177.173 177.072 0.101 RESID 168 (F): CA 61.738 61.738 61.825 -0.087 RESID 168 (F): CB 38.397 38.397 38.746 -0.349 RESID 168 (F): H 8.937 8.937 8.548 0.389 RESID 169 (Y): N 116.773 116.773 119.989 -3.216 RESID 169 (Y): C 178.933 178.933 177.397 1.536 RESID 169 (Y): CA 62.795 62.795 62.043 0.752 RESID 169 (Y): CB 36.463 36.463 38.382 -1.919 RESID 169 (Y): H 8.588 8.588 8.841 -0.253 RESID 170 (K): N 121.137 121.137 119.637 1.500 RESID 170 (K): C 179.460 179.460 179.076 0.384 RESID 170 (K): CA 59.469 59.469 59.316 0.153 RESID 170 (K): CB 31.416 31.416 31.957 -0.541 RESID 170 (K): H 8.188 8.188 8.359 -0.171 RESID 171 (T): N 117.164 117.164 117.199 -0.035 RESID 171 (T): C 175.757 175.757 176.080 -0.323 RESID 171 (T): CA 65.985 65.985 66.743 -0.758 RESID 171 (T): CB 67.866 67.866 68.882 -1.016 RESID 171 (T): H 7.593 7.593 7.823 -0.230 RESID 172 (L): N 122.652 122.652 121.421 1.231 RESID 172 (L): C 178.272 178.272 178.707 -0.435 RESID 172 (L): CA 57.093 57.093 57.537 -0.444 RESID 172 (L): CB 41.061 41.061 41.485 -0.424 RESID 172 (L): H 7.822 7.822 7.934 -0.112 RESID 173 (R): N 116.836 116.836 119.640 -2.804 RESID 173 (R): C 177.861 177.861 177.773 0.088 RESID 173 (R): CA 57.454 57.454 57.902 -0.448 RESID 173 (R): CB 28.836 28.836 29.474 -0.638 RESID 173 (R): H 7.868 7.868 7.975 -0.107 RESID 174 (A): N 122.072 122.072 119.548 2.524 RESID 174 (A): C 178.754 178.754 177.641 1.113 RESID 174 (A): CA 53.140 53.140 52.217 0.923 RESID 174 (A): CB 17.696 17.696 18.900 -1.204 RESID 174 (A): H 7.502 7.502 7.319 0.183 RESID 175 (E): N 118.608 118.608 118.951 -0.343 RESID 175 (E): CA 56.862 56.862 55.812 1.050 RESID 175 (E): CB 29.061 29.061 30.446 -1.385 RESID 175 (E): H 7.891 7.891 7.418 0.473 RESID 176 (Q): C 176.010 176.010 174.599 1.411 RESID 176 (Q): CA 55.871 55.871 55.268 0.603 RESID 176 (Q): CB 27.612 27.612 27.678 -0.066 RESID 177 (A): N 123.211 123.211 127.139 -3.928 RESID 177 (A): C 177.935 177.935 175.676 2.259 RESID 177 (A): CA 52.492 52.492 51.296 1.196 RESID 177 (A): CB 18.267 18.267 20.587 -2.320 RESID 177 (A): H 7.910 7.910 8.108 -0.198 RESID 178 (S): N 114.405 114.405 114.729 -0.324 RESID 178 (S): C 174.829 174.829 176.463 -1.634 RESID 178 (S): CA 57.818 57.818 58.368 -0.550 RESID 178 (S): CB 63.324 63.324 64.550 -1.226 RESID 178 (S): H 8.050 8.050 8.247 -0.197 RESID 179 (Q): N 121.601 121.601 123.758 -2.157 RESID 179 (Q): CA 56.477 56.477 58.636 -2.159 RESID 179 (Q): CB 28.612 28.612 28.681 -0.069 RESID 179 (Q): H 8.387 8.387 8.913 -0.526 RESID 182 (K): C 177.038 177.038 178.877 -1.839 RESID 183 (N): N 119.440 119.440 118.511 0.929 RESID 183 (N): C 175.535 175.535 177.134 -1.599 RESID 183 (N): CA 53.510 53.510 56.067 -2.557 RESID 183 (N): CB 38.063 38.063 38.220 -0.157 RESID 183 (N): H 8.361 8.361 8.292 0.069 RESID 184 (A): N 123.874 123.874 121.886 1.988 RESID 184 (A): C 178.395 178.395 179.598 -1.203 RESID 184 (A): CA 53.252 53.252 54.991 -1.739 RESID 184 (A): CB 18.013 18.013 18.117 -0.104 RESID 184 (A): H 8.113 8.113 7.710 0.403 RESID 185 (A): N 122.374 122.374 121.195 1.179 RESID 185 (A): C 179.011 179.011 179.742 -0.731 RESID 185 (A): CA 52.991 52.991 55.477 -2.486 RESID 185 (A): CB 17.509 17.509 18.349 -0.840 RESID 185 (A): H 8.228 8.228 7.914 0.314 RESID 186 (T): N 114.868 114.868 113.534 1.334 RESID 186 (T): C 175.524 175.524 176.402 -0.878 RESID 186 (T): CA 64.805 64.805 66.897 -2.092 RESID 186 (T): CB 68.599 68.599 69.132 -0.533 RESID 186 (T): H 8.065 8.065 7.951 0.114 RESID 187 (E): N 120.429 120.429 118.636 1.793 RESID 187 (E): C 177.966 177.966 177.452 0.514 RESID 187 (E): CA 59.121 59.121 58.728 0.393 RESID 187 (E): CB 28.388 28.388 30.241 -1.853 RESID 187 (E): H 8.501 8.501 8.034 0.467 RESID 188 (T): N 113.138 113.138 113.626 -0.488 RESID 188 (T): C 176.432 176.432 175.659 0.773 RESID 188 (T): CA 64.518 64.518 63.513 1.005 RESID 188 (T): CB 68.412 68.412 70.032 -1.620 RESID 188 (T): H 7.655 7.655 8.173 -0.518 RESID 189 (L): N 123.675 123.675 125.107 -1.432 RESID 189 (L): C 177.464 177.464 178.103 -0.639 RESID 189 (L): CA 57.020 57.020 57.629 -0.609 RESID 189 (L): CB 41.061 41.061 41.275 -0.214 RESID 189 (L): H 7.774 7.774 7.921 -0.147 RESID 190 (L): N 119.986 119.986 119.947 0.039 RESID 190 (L): C 180.380 180.380 177.767 2.613 RESID 190 (L): CA 57.020 57.020 57.475 -0.455 RESID 190 (L): CB 40.622 40.622 41.124 -0.502 RESID 190 (L): H 7.555 7.555 7.672 -0.117 RESID 191 (V): N 117.204 117.204 115.010 2.194 RESID 191 (V): C 177.419 177.419 178.996 -1.577 RESID 191 (V): CA 65.633 65.633 65.549 0.084 RESID 191 (V): CB 30.956 30.956 31.468 -0.512 RESID 191 (V): H 7.362 7.362 7.467 -0.105 RESID 192 (Q): N 117.410 117.410 120.111 -2.701 RESID 192 (Q): C 177.688 177.688 177.247 0.441 RESID 192 (Q): CA 58.390 58.390 58.602 -0.212 RESID 192 (Q): CB 27.993 27.993 28.698 -0.705 RESID 192 (Q): H 7.833 7.833 8.476 -0.643 RESID 193 (N): N 115.828 115.828 115.701 0.127 RESID 193 (N): C 174.885 174.885 174.529 0.356 RESID 193 (N): CA 52.412 52.412 53.115 -0.703 RESID 193 (N): CB 37.762 37.762 39.601 -1.839 RESID 193 (N): H 7.754 7.754 8.375 -0.621 RESID 194 (A): N 124.973 124.973 122.630 2.343 RESID 194 (A): C 175.707 175.707 177.023 -1.316 RESID 194 (A): CA 51.299 51.299 51.988 -0.689 RESID 194 (A): CB 17.899 17.899 19.640 -1.741 RESID 194 (A): H 7.223 7.223 7.499 -0.276 RESID 195 (N): N 119.681 119.681 119.608 0.073 RESID 195 (N): C 172.979 172.979 175.304 -2.325 RESID 195 (N): CA 50.977 50.977 51.873 -0.896 RESID 195 (N): CB 34.826 34.826 37.164 -2.338 RESID 195 (N): H 8.998 8.998 8.273 0.725 RESID 196 (P): C 178.957 178.957 178.276 0.681 RESID 196 (P): CA 66.313 66.313 66.384 -0.071 RESID 196 (P): CB 31.188 31.188 31.770 -0.582 RESID 197 (D): N 115.972 115.972 116.592 -0.620 RESID 197 (D): C 179.114 179.114 178.194 0.920 RESID 197 (D): CA 56.882 56.882 56.420 0.462 RESID 197 (D): CB 40.323 40.323 40.743 -0.420 RESID 197 (D): H 7.626 7.626 8.501 -0.875 RESID 198 (C): N 116.920 116.920 119.657 -2.737 RESID 198 (C): C 176.548 176.548 176.300 0.248 RESID 198 (C): CA 63.112 63.112 60.965 2.147 RESID 198 (C): CB 27.065 27.065 27.560 -0.495 RESID 198 (C): H 8.484 8.484 9.031 -0.547 RESID 199 (K): N 122.047 122.047 120.954 1.093 RESID 199 (K): C 178.115 178.115 178.643 -0.528 RESID 199 (K): CA 60.964 60.964 60.191 0.773 RESID 199 (K): CB 31.374 31.374 32.229 -0.855 RESID 199 (K): H 9.403 9.403 8.512 0.891 RESID 200 (T): N 113.368 113.368 114.978 -1.610 RESID 200 (T): C 176.421 176.421 176.566 -0.145 RESID 200 (T): CA 66.219 66.219 66.484 -0.265 RESID 200 (T): CB 68.305 68.305 68.616 -0.311 RESID 200 (T): H 7.513 7.513 7.569 -0.056 RESID 201 (I): N 122.754 122.754 120.832 1.922 RESID 201 (I): C 178.422 178.422 178.257 0.165 RESID 201 (I): CA 63.967 63.967 64.156 -0.189 RESID 201 (I): CB 37.242 37.242 37.851 -0.609 RESID 201 (I): H 6.717 6.717 7.105 -0.388 RESID 202 (L): N 119.172 119.172 120.386 -1.214 RESID 202 (L): C 180.658 180.658 179.061 1.597 RESID 202 (L): CA 57.088 57.088 57.708 -0.620 RESID 202 (L): CB 40.987 40.987 41.448 -0.461 RESID 202 (L): H 8.393 8.393 8.484 -0.091 RESID 203 (K): N 119.364 119.364 119.335 0.029 RESID 203 (K): C 178.347 178.347 176.963 1.384 RESID 203 (K): CA 58.297 58.297 57.320 0.977 RESID 203 (K): CB 30.704 30.704 32.163 -1.459 RESID 203 (K): H 8.407 8.407 8.457 -0.050 RESID 204 (A): N 120.509 120.509 120.984 -0.475 RESID 204 (A): C 178.811 178.811 177.591 1.220 RESID 204 (A): CA 52.929 52.929 51.732 1.197 RESID 204 (A): CB 17.493 17.493 19.229 -1.736 RESID 204 (A): H 7.076 7.076 7.413 -0.337 RESID 205 (L): N 118.566 118.566 120.006 -1.440 RESID 205 (L): C 178.468 178.468 177.811 0.657 RESID 205 (L): CA 55.890 55.890 54.062 1.828 RESID 205 (L): CB 41.396 41.396 42.741 -1.345 RESID 205 (L): H 7.325 7.325 7.193 0.132 RESID 206 (G): N 104.977 104.977 107.491 -2.514 RESID 206 (G): C 171.732 171.732 174.997 -3.265 RESID 206 (G): CA 43.912 43.912 44.137 -0.225 RESID 206 (G): H 7.392 7.392 8.455 -1.063 RESID 207 (P): C 178.103 178.103 177.608 0.495 RESID 207 (P): CA 63.017 63.017 63.944 -0.927 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.788 3.202 RESID 208 (G): C 174.548 174.548 173.962 0.586 RESID 208 (G): CA 44.911 44.911 44.157 0.754 RESID 208 (G): H 8.660 8.660 8.086 0.574 RESID 209 (A): N 123.671 123.671 124.752 -1.081 RESID 209 (A): C 177.737 177.737 178.099 -0.362 RESID 209 (A): CA 52.003 52.003 52.453 -0.450 RESID 209 (A): CB 18.649 18.649 19.323 -0.674 RESID 209 (A): H 7.060 7.060 7.687 -0.627 RESID 210 (T): N 113.573 113.573 115.439 -1.866 RESID 210 (T): C 175.876 175.876 176.301 -0.425 RESID 210 (T): CA 59.969 59.969 60.556 -0.586 RESID 210 (T): CB 70.921 70.921 70.626 0.295 RESID 210 (T): H 8.509 8.509 8.106 0.403 RESID 211 (L): N 122.818 122.818 123.408 -0.590 RESID 211 (L): C 179.156 179.156 179.164 -0.008 RESID 211 (L): CA 57.717 57.717 58.600 -0.883 RESID 211 (L): CB 40.094 40.094 41.687 -1.593 RESID 211 (L): H 8.808 8.808 8.752 0.056 RESID 212 (E): N 117.954 117.954 119.207 -1.253 RESID 212 (E): C 179.562 179.562 178.714 0.848 RESID 212 (E): CA 59.912 59.912 59.741 0.171 RESID 212 (E): CB 28.175 28.175 29.210 -1.035 RESID 212 (E): H 8.486 8.486 8.712 -0.226 RESID 213 (E): N 120.923 120.923 120.058 0.865 RESID 213 (E): C 180.145 180.145 178.834 1.311 RESID 213 (E): CA 59.008 59.008 59.245 -0.237 RESID 213 (E): CB 28.702 28.702 29.500 -0.798 RESID 213 (E): H 7.686 7.686 7.562 0.124 RESID 214 (M): N 120.367 120.367 119.035 1.332 RESID 214 (M): C 177.479 177.479 178.501 -1.022 RESID 214 (M): CA 59.799 59.799 59.700 0.099 RESID 214 (M): CB 32.189 32.189 32.666 -0.477 RESID 214 (M): H 8.438 8.438 8.430 0.008 RESID 215 (M): N 117.265 117.265 119.339 -2.074 RESID 215 (M): C 179.727 179.727 178.193 1.534 RESID 215 (M): CA 58.940 58.940 58.552 0.388 RESID 215 (M): CB 31.807 31.807 32.114 -0.307 RESID 215 (M): H 8.680 8.680 8.410 0.270 RESID 216 (T): N 117.065 117.065 115.212 1.853 RESID 216 (T): C 176.723 176.723 177.242 -0.519 RESID 216 (T): CA 66.075 66.075 66.759 -0.684 RESID 216 (T): CB 68.120 68.120 68.686 -0.566 RESID 216 (T): H 8.238 8.238 8.011 0.227 RESID 217 (A): N 123.284 123.284 124.724 -1.440 RESID 217 (A): C 179.598 179.598 178.627 0.971 RESID 217 (A): CA 54.428 54.428 54.434 -0.006 RESID 217 (A): CB 18.026 18.026 18.588 -0.562 RESID 217 (A): H 7.900 7.900 8.233 -0.333 RESID 218 (C): N 111.318 111.318 116.259 -4.941 RESID 218 (C): C 175.569 175.569 173.915 1.654 RESID 218 (C): CA 59.945 59.945 58.445 1.500 RESID 218 (C): CB 27.627 27.627 28.098 -0.471 RESID 218 (C): H 7.318 7.318 7.691 -0.373 RESID 219 (Q): N 122.549 122.549 121.531 1.018 RESID 219 (Q): C 176.515 176.515 176.350 0.165 RESID 219 (Q): CA 57.863 57.863 57.277 0.586 RESID 219 (Q): CB 27.685 27.685 28.928 -1.243 RESID 219 (Q): H 7.437 7.437 7.396 0.041 RESID 220 (G): N 110.115 110.115 113.369 -3.254 RESID 220 (G): C 174.546 174.546 173.833 0.713 RESID 220 (G): CA 44.931 44.931 45.401 -0.470 RESID 220 (G): H 8.555 8.555 8.657 -0.102 N HA C CA CB H RESID 3 (V): -1.044 ----- 0.079 -1.282 -2.704 -0.150 RESID 4 (Q): -1.320 ----- 1.274 -0.120 -0.742 -0.240 RESID 5 (N): 1.805 ----- -0.273 -2.855 -1.453 0.057 RESID 6 (L): -4.554 ----- 0.730 -0.235 -1.683 -0.550 RESID 7 (Q): -1.594 ----- 0.158 0.534 -1.122 -0.876 RESID 8 (G): 2.117 ----- 0.303 -0.075 ----- 0.470 RESID 9 (Q): 1.342 ----- -0.386 -1.233 -0.486 -0.150 RESID 10 (M): -1.349 ----- -0.749 -0.032 -0.584 -0.203 RESID 11 (V): 0.026 ----- -0.056 0.126 -0.529 0.118 RESID 12 (H): 2.402 ----- ----- 2.788 1.265 0.855 RESID 13 (Q): 2.051 ----- -0.931 -0.645 1.021 -0.299 RESID 14 (A): -1.726 ----- 0.166 -0.570 -1.549 -0.106 RESID 15 (I): 0.333 ----- -2.094 -0.001 -0.338 -0.208 RESID 16 (S): 1.888 ----- -0.233 -0.809 -1.186 -0.041 RESID 17 (P): ----- ----- 0.732 -0.329 -0.628 ----- RESID 18 (R): -0.796 ----- 1.396 -1.014 -1.172 0.218 RESID 19 (T): 2.133 ----- -0.926 -0.937 -0.645 0.270 RESID 20 (L): -0.299 ----- -0.237 -0.404 -1.064 -0.601 RESID 21 (N): -1.016 ----- 0.152 -0.485 -0.695 0.212 RESID 22 (A): -0.812 ----- ----- -0.727 -0.708 -0.259 RESID 23 (W): ----- ----- -2.203 -2.037 -0.528 ----- RESID 24 (V): -1.059 ----- 0.794 0.374 -0.836 0.036 RESID 25 (K): -2.993 ----- 0.242 -1.308 -1.522 0.176 RESID 26 (V): ----- ----- -0.525 -1.055 ----- ----- RESID 27 (V): 1.783 ----- 1.245 -0.690 -0.789 -0.119 RESID 28 (E): 1.020 ----- -0.742 -0.642 -0.471 0.657 RESID 29 (E): -2.449 ----- -0.467 0.113 -0.355 -0.020 RESID 30 (K): -4.150 ----- 1.059 1.029 1.461 -0.019 RESID 31 (A): 0.292 ----- -2.677 -1.800 -1.835 0.501 RESID 32 (F): -3.331 ----- 0.186 1.682 -1.417 -0.858 RESID 33 (S): -4.064 ----- -0.879 -1.493 -0.509 -0.477 RESID 34 (P): ----- ----- 0.082 0.419 -0.984 ----- RESID 35 (E): -1.252 ----- -1.381 -0.650 -0.203 -0.350 RESID 36 (V): -2.580 ----- -0.825 -1.545 -1.046 0.216 RESID 37 (I): -0.880 ----- 0.401 0.169 -1.524 -0.102 RESID 38 (P): ----- ----- 1.137 -0.980 -1.949 ----- RESID 39 (M): -0.197 ----- -1.000 0.084 -0.664 -0.510 RESID 40 (F): -0.152 ----- 1.510 -0.436 -1.305 -0.255 RESID 41 (S): -1.353 ----- -0.796 0.560 ----- 0.203 RESID 42 (A): -2.843 ----- 0.066 -0.297 -1.140 0.131 RESID 44 (S): -0.984 ----- 0.613 -0.202 0.209 -0.498 RESID 45 (E): 2.685 ----- 0.844 0.424 -0.782 -0.234 RESID 46 (G): 5.024 ----- 0.393 0.230 ----- 0.606 RESID 47 (A): -4.275 ----- 1.208 0.727 -0.047 -0.029 RESID 48 (T): -6.072 ----- 0.023 0.061 0.189 0.753 RESID 49 (P): ----- ----- -1.646 0.541 -1.899 ----- RESID 50 (Q): -0.850 ----- 1.120 0.533 -0.236 0.341 RESID 51 (D): 0.488 ----- -0.784 0.025 0.122 0.317 RESID 52 (L): 0.457 ----- -0.032 -0.419 -2.306 -0.277 RESID 53 (N): 0.926 ----- 0.600 -0.092 -1.624 0.222 RESID 54 (T): 2.061 ----- 0.324 -0.039 -0.966 0.358 RESID 55 (M): -0.075 ----- 0.746 1.390 -0.032 -0.044 RESID 56 (L): 0.535 ----- -0.479 -0.609 -1.293 0.526 RESID 57 (N): -2.106 ----- -1.063 -1.235 -0.486 -0.297 RESID 58 (T): -3.781 ----- -0.747 -1.897 -0.150 -0.261 RESID 59 (V): 5.643 ----- -0.761 2.288 -1.095 -0.121 RESID 60 (G): 2.717 ----- -0.808 -2.296 ----- 0.724 RESID 61 (G): 0.630 ----- -1.417 -0.838 ----- -0.058 RESID 62 (H): -3.890 ----- ----- 0.661 -0.258 0.662 RESID 63 (Q): -4.790 ----- 1.769 0.610 -0.943 0.221 RESID 64 (A): -0.570 ----- 2.004 -0.391 -1.110 0.035 RESID 65 (A): 1.158 ----- 0.045 -0.385 -0.938 0.122 RESID 66 (M): -2.559 ----- 1.078 -2.100 -2.344 -0.161 RESID 67 (Q): 2.170 ----- -0.286 -0.454 -1.471 -0.048 RESID 68 (M): 0.732 ----- 0.640 -1.061 -0.894 -0.174 RESID 69 (L): 3.378 ----- -0.350 0.542 -0.540 -0.119 RESID 70 (K): -0.796 ----- 0.282 -0.729 -1.500 -0.052 RESID 71 (E): 0.922 ----- 0.203 -0.290 -1.190 0.194 RESID 72 (T): 0.636 ----- -0.424 -0.400 -0.627 0.089 RESID 73 (I): 0.091 ----- -0.865 -0.376 -0.850 -0.329 RESID 74 (N): -0.779 ----- 0.909 -0.522 -0.770 -0.445 RESID 75 (E): 1.309 ----- 0.745 -0.307 -1.032 -0.004 RESID 76 (E): 1.615 ----- 0.847 -0.748 -2.346 -0.043 RESID 77 (A): 2.859 ----- -0.298 -0.547 -1.463 0.271 RESID 78 (A): -1.052 ----- 2.084 -0.503 -1.488 -0.235 RESID 79 (E): 1.738 ----- 0.143 -0.721 -1.699 0.097 RESID 80 (W): -0.775 ----- 1.604 0.412 -0.835 -0.347 RESID 81 (D): 1.600 ----- 0.062 -0.135 -0.987 0.026 RESID 82 (R): 1.448 ----- -0.017 0.102 -0.663 0.437 RESID 83 (L): -1.215 ----- -0.839 -1.825 -0.897 -0.216 RESID 84 (H): 2.002 ----- ----- 0.187 -3.335 -0.249 RESID 85 (P): ----- ----- 0.242 -0.011 -1.376 ----- RESID 86 (V): -0.879 ----- -0.033 -1.837 -0.374 -0.170 RESID 87 (H): 1.173 ----- ----- 0.023 -2.298 0.064 RESID 88 (A): -1.260 ----- -0.780 -0.512 -0.169 -0.202 RESID 89 (G): 0.944 ----- -1.545 -0.146 ----- 0.840 RESID 90 (P): ----- ----- 0.824 -0.125 -1.276 ----- RESID 91 (I): 0.765 ----- -0.537 0.824 0.045 0.099 RESID 92 (A): 0.164 ----- -1.804 -1.056 -1.505 -0.567 RESID 93 (P): ----- ----- 0.922 -1.020 -1.238 ----- RESID 94 (G): 8.033 ----- 0.522 0.005 ----- 0.382 RESID 95 (Q): 1.339 ----- 0.423 -0.368 -2.648 -0.092 RESID 96 (M): 1.090 ----- 0.843 -0.330 -1.211 0.038 RESID 97 (R): -2.915 ----- -0.867 -1.603 -1.911 0.057 RESID 98 (E): -2.089 ----- -0.551 -1.368 -0.911 -0.070 RESID 99 (P): ----- ----- 0.760 0.085 ----- ----- RESID 100 (R): 1.358 ----- 0.040 -2.761 -2.515 1.173 RESID 101 (G): 8.684 ----- 0.028 0.445 ----- 2.348 RESID 102 (S): -0.831 ----- 0.711 -1.487 -1.409 0.566 RESID 103 (D): 0.147 ----- 1.940 -0.685 0.187 -0.142 RESID 104 (I): 7.068 ----- -3.807 1.286 -1.718 -0.089 RESID 105 (A): -5.705 ----- -0.327 -1.546 -1.553 -0.657 RESID 106 (G): -4.316 ----- -1.765 -0.818 ----- -0.366 RESID 107 (T): -1.843 ----- 1.435 -1.361 -0.881 0.162 RESID 108 (T): -8.983 ----- 0.190 -1.815 -0.752 -0.474 RESID 109 (S): -3.076 ----- 0.974 -2.870 0.793 -0.720 RESID 110 (T): -0.810 ----- 0.290 -0.977 -0.306 0.631 RESID 111 (L): -0.978 ----- -0.569 -1.394 -1.337 -0.061 RESID 112 (Q): -0.535 ----- 0.983 0.079 -0.790 -0.548 RESID 113 (E): 1.494 ----- -1.332 -0.524 -0.668 -0.032 RESID 114 (Q): -1.396 ----- -0.535 0.190 -1.962 -0.275 RESID 115 (I): -1.673 ----- 1.379 0.275 -0.477 -0.059 RESID 116 (G): 3.323 ----- 0.413 -0.082 ----- -0.009 RESID 117 (W): 0.644 ----- 0.339 3.337 -2.841 0.461 RESID 118 (M): -1.040 ----- 0.190 0.492 0.857 0.151 RESID 119 (T): -2.436 ----- -1.199 -0.793 -0.016 0.011 RESID 120 (H): 0.738 ----- ----- -0.284 -3.167 -0.558 RESID 121 (N): -0.942 ----- -0.973 -2.646 0.023 -0.301 RESID 123 (P): ----- ----- 1.528 0.414 -0.463 ----- RESID 124 (I): 0.859 ----- 1.519 1.522 -0.794 -0.441 RESID 125 (P): ----- ----- -0.279 0.259 -2.132 ----- RESID 126 (V): -2.072 ----- -0.521 -0.514 -0.713 0.877 RESID 127 (G): -2.347 ----- -0.804 -0.473 ----- -0.779 RESID 128 (E): -0.390 ----- 0.775 -1.165 -1.051 -0.077 RESID 129 (I): 1.437 ----- -1.150 -0.155 -0.522 0.065 RESID 130 (Y): -2.273 ----- 1.154 -4.661 -1.962 -0.473 RESID 131 (K): -2.656 ----- -0.873 0.261 -1.095 0.084 RESID 132 (R): -1.592 ----- 0.411 -0.144 -1.660 -0.331 RESID 133 (W): 3.647 ----- -0.547 -0.889 -0.127 0.290 RESID 134 (I): -0.378 ----- -0.080 -0.838 -0.582 0.433 RESID 135 (I): 1.534 ----- 0.358 0.360 -1.114 0.584 RESID 136 (L): 1.983 ----- 1.816 0.309 -1.105 -0.032 RESID 137 (G): 1.521 ----- -0.599 -0.060 ----- 0.096 RESID 138 (L): 0.759 ----- 0.238 -0.270 -0.532 1.051 RESID 139 (N): 0.265 ----- 0.353 -0.272 0.001 0.239 RESID 140 (K): -0.908 ----- -0.165 0.187 -0.792 -0.062 RESID 141 (I): 0.932 ----- -0.060 -0.501 -0.860 -0.115 RESID 142 (V): 0.007 ----- 1.106 -0.682 -0.485 0.107 RESID 143 (R): 0.284 ----- -0.250 -0.302 -0.503 -0.569 RESID 144 (M): 0.203 ----- -1.231 -0.958 -0.936 0.098 RESID 145 (Y): -2.006 ----- 0.175 -1.792 -0.923 0.014 RESID 146 (S): 6.516 ----- ----- 0.200 -1.936 0.112 RESID 147 (P): ----- ----- 1.334 0.290 -1.410 ----- RESID 148 (T): 2.807 ----- -0.650 -0.720 1.772 0.043 RESID 149 (S): -2.043 ----- -0.005 -3.558 0.625 -0.521 RESID 150 (I): 1.074 ----- -1.714 -1.627 -0.569 0.182 RESID 151 (L): -0.155 ----- -0.311 -1.082 -1.273 -0.041 RESID 152 (D): 0.791 ----- -0.526 0.278 0.544 -0.443 RESID 153 (I): -0.852 ----- -1.453 -1.329 -1.209 -0.178 RESID 154 (R): -2.239 ----- 0.647 -0.300 -1.093 0.230 RESID 155 (Q): 2.652 ----- 1.675 -0.377 -2.839 0.042 RESID 156 (G): 4.160 ----- -1.560 1.580 ----- 1.269 RESID 157 (P): ----- ----- -0.450 0.564 -2.442 ----- RESID 158 (K): -1.213 ----- -0.243 -1.529 -1.798 0.540 RESID 159 (E): 4.459 ----- -0.231 -0.536 0.776 -0.639 RESID 160 (P): ----- ----- 0.482 -0.188 -0.577 ----- RESID 161 (F): 3.408 ----- -0.119 0.110 -1.318 0.224 RESID 162 (R): -1.444 ----- 0.118 0.133 -0.040 0.486 RESID 163 (D): -1.564 ----- 0.130 -0.209 -1.247 -0.865 RESID 164 (Y): 2.572 ----- -1.087 -2.394 -0.759 -0.074 RESID 165 (V): 1.409 ----- -0.224 -1.048 -0.316 0.192 RESID 166 (D): -1.475 ----- 0.008 -0.270 0.168 -0.371 RESID 167 (R): -0.717 ----- 0.546 -0.046 -0.479 -0.094 RESID 168 (F): 4.378 ----- 0.101 -0.087 -0.349 0.389 RESID 169 (Y): -3.216 ----- 1.536 0.752 -1.919 -0.253 RESID 170 (K): 1.500 ----- 0.384 0.153 -0.541 -0.171 RESID 171 (T): -0.035 ----- -0.323 -0.758 -1.016 -0.230 RESID 172 (L): 1.231 ----- -0.435 -0.444 -0.424 -0.112 RESID 173 (R): -2.804 ----- 0.088 -0.448 -0.638 -0.107 RESID 174 (A): 2.524 ----- 1.113 0.923 -1.204 0.183 RESID 175 (E): -0.343 ----- ----- 1.050 -1.385 0.473 RESID 176 (Q): ----- ----- 1.411 0.603 -0.066 ----- RESID 177 (A): -3.928 ----- 2.259 1.196 -2.320 -0.198 RESID 178 (S): -0.324 ----- -1.634 -0.550 -1.226 -0.197 RESID 179 (Q): -2.157 ----- ----- -2.159 -0.069 -0.526 RESID 182 (K): ----- ----- -1.839 ----- ----- ----- RESID 183 (N): 0.929 ----- -1.599 -2.557 -0.157 0.069 RESID 184 (A): 1.988 ----- -1.203 -1.739 -0.104 0.403 RESID 185 (A): 1.179 ----- -0.731 -2.486 -0.840 0.314 RESID 186 (T): 1.334 ----- -0.878 -2.092 -0.533 0.114 RESID 187 (E): 1.793 ----- 0.514 0.393 -1.853 0.467 RESID 188 (T): -0.488 ----- 0.773 1.005 -1.620 -0.518 RESID 189 (L): -1.432 ----- -0.639 -0.609 -0.214 -0.147 RESID 190 (L): 0.039 ----- 2.613 -0.455 -0.502 -0.117 RESID 191 (V): 2.194 ----- -1.577 0.084 -0.512 -0.105 RESID 192 (Q): -2.701 ----- 0.441 -0.212 -0.705 -0.643 RESID 193 (N): 0.127 ----- 0.356 -0.703 -1.839 -0.621 RESID 194 (A): 2.343 ----- -1.316 -0.689 -1.741 -0.276 RESID 195 (N): 0.073 ----- -2.325 -0.896 -2.338 0.725 RESID 196 (P): ----- ----- 0.681 -0.071 -0.582 ----- RESID 197 (D): -0.620 ----- 0.920 0.462 -0.420 -0.875 RESID 198 (C): -2.737 ----- 0.248 2.147 -0.495 -0.547 RESID 199 (K): 1.093 ----- -0.528 0.773 -0.855 0.891 RESID 200 (T): -1.610 ----- -0.145 -0.265 -0.311 -0.056 RESID 201 (I): 1.922 ----- 0.165 -0.189 -0.609 -0.388 RESID 202 (L): -1.214 ----- 1.597 -0.620 -0.461 -0.091 RESID 203 (K): 0.029 ----- 1.384 0.977 -1.459 -0.050 RESID 204 (A): -0.475 ----- 1.220 1.197 -1.736 -0.337 RESID 205 (L): -1.440 ----- 0.657 1.828 -1.345 0.132 RESID 206 (G): -2.514 ----- -3.265 -0.225 ----- -1.063 RESID 207 (P): ----- ----- 0.495 -0.927 -1.163 ----- RESID 208 (G): 3.202 ----- 0.586 0.754 ----- 0.574 RESID 209 (A): -1.081 ----- -0.362 -0.450 -0.674 -0.627 RESID 210 (T): -1.866 ----- -0.425 -0.586 0.295 0.403 RESID 211 (L): -0.590 ----- -0.008 -0.883 -1.593 0.056 RESID 212 (E): -1.253 ----- 0.848 0.171 -1.035 -0.226 RESID 213 (E): 0.865 ----- 1.311 -0.237 -0.798 0.124 RESID 214 (M): 1.332 ----- -1.022 0.099 -0.477 0.008 RESID 215 (M): -2.074 ----- 1.534 0.388 -0.307 0.270 RESID 216 (T): 1.853 ----- -0.519 -0.684 -0.566 0.227 RESID 217 (A): -1.440 ----- 0.971 -0.006 -0.562 -0.333 RESID 218 (C): -4.941 ----- 1.654 1.500 -0.471 -0.373 RESID 219 (Q): 1.018 ----- 0.165 0.586 -1.243 0.041 RESID 220 (G): -3.254 ----- 0.713 -0.470 ----- -0.102 DATA CS_STAT_INFO N RMS: 2.458 ppm Count: 196 Average Difference: 0.055 +/- 2.464 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 206 Average Difference: -0.021 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.099 ppm Count: 214 Average Difference: 0.356 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 196 Average Difference: 0.927 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 196 Average Difference: 0.002 +/- 0.437 ppm ############################################################################ For conformer 89: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.204 4.587 RESID 2 (I): C 175.063 175.063 174.691 0.372 RESID 2 (I): CA 60.065 60.065 59.830 0.235 RESID 2 (I): CB 36.867 36.867 41.167 -4.300 RESID 2 (I): H 8.831 8.831 8.043 0.788 RESID 3 (V): N 123.354 123.354 123.627 -0.273 RESID 3 (V): C 173.617 173.617 174.008 -0.391 RESID 3 (V): CA 58.823 58.823 60.674 -1.851 RESID 3 (V): CB 34.329 34.329 36.546 -2.217 RESID 3 (V): H 8.860 8.860 9.039 -0.179 RESID 4 (Q): N 122.481 122.481 121.493 0.988 RESID 4 (Q): C 176.888 176.888 175.474 1.414 RESID 4 (Q): CA 54.550 54.550 54.176 0.374 RESID 4 (Q): CB 29.830 29.830 30.143 -0.313 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.322 3.625 RESID 5 (N): C 177.119 177.119 177.094 0.025 RESID 5 (N): CA 50.735 50.735 53.424 -2.689 RESID 5 (N): CB 38.044 38.044 39.011 -0.967 RESID 5 (N): H 8.826 8.826 8.861 -0.035 RESID 6 (L): N 119.183 119.183 122.665 -3.482 RESID 6 (L): C 178.117 178.117 176.792 1.325 RESID 6 (L): CA 56.988 56.988 57.213 -0.225 RESID 6 (L): CB 40.486 40.486 42.014 -1.528 RESID 6 (L): H 8.105 8.105 8.546 -0.441 RESID 7 (Q): N 116.388 116.388 118.008 -1.620 RESID 7 (Q): C 176.227 176.227 176.305 -0.078 RESID 7 (Q): CA 55.791 55.791 55.480 0.311 RESID 7 (Q): CB 27.704 27.704 28.104 -0.400 RESID 7 (Q): H 7.501 7.501 7.942 -0.441 RESID 8 (G): N 108.183 108.183 107.434 0.749 RESID 8 (G): C 174.173 174.173 174.148 0.025 RESID 8 (G): CA 45.064 45.064 45.096 -0.032 RESID 8 (G): H 8.026 8.026 7.556 0.470 RESID 9 (Q): N 120.487 120.487 119.461 1.026 RESID 9 (Q): C 175.131 175.131 175.615 -0.484 RESID 9 (Q): CA 53.886 53.886 54.977 -1.091 RESID 9 (Q): CB 28.735 28.735 29.234 -0.499 RESID 9 (Q): H 7.851 7.851 8.112 -0.261 RESID 10 (M): N 121.210 121.210 122.616 -1.406 RESID 10 (M): C 175.932 175.932 176.569 -0.637 RESID 10 (M): CA 53.785 53.785 54.001 -0.216 RESID 10 (M): CB 30.347 30.347 31.105 -0.758 RESID 10 (M): H 8.400 8.400 8.588 -0.188 RESID 11 (V): N 120.416 120.416 116.940 3.476 RESID 11 (V): C 174.205 174.205 174.220 -0.015 RESID 11 (V): CA 59.235 59.235 58.256 0.979 RESID 11 (V): CB 34.596 34.596 34.801 -0.205 RESID 11 (V): H 9.040 9.040 9.009 0.031 RESID 12 (H): N 121.909 121.909 119.156 2.753 RESID 12 (H): CA 56.870 56.870 54.152 2.718 RESID 12 (H): CB 31.668 31.668 30.283 1.385 RESID 12 (H): H 8.642 8.642 8.054 0.588 RESID 13 (Q): N 126.082 126.082 123.932 2.150 RESID 13 (Q): C 173.720 173.720 174.654 -0.934 RESID 13 (Q): CA 53.626 53.626 54.176 -0.550 RESID 13 (Q): CB 31.475 31.475 30.295 1.180 RESID 13 (Q): H 7.896 7.896 8.203 -0.307 RESID 14 (A): N 125.781 125.781 127.558 -1.777 RESID 14 (A): C 178.131 178.131 177.624 0.507 RESID 14 (A): CA 51.739 51.739 52.273 -0.534 RESID 14 (A): CB 18.009 18.009 19.653 -1.644 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.286 0.591 RESID 15 (I): C 174.650 174.650 175.538 -0.888 RESID 15 (I): CA 61.603 61.603 61.686 -0.083 RESID 15 (I): CB 37.613 37.613 38.899 -1.286 RESID 15 (I): H 8.202 8.202 8.515 -0.313 RESID 16 (S): N 123.697 123.697 124.751 -1.054 RESID 16 (S): C 174.298 174.298 174.045 0.253 RESID 16 (S): CA 55.836 55.836 56.932 -1.096 RESID 16 (S): CB 63.057 63.057 62.883 0.173 RESID 16 (S): H 8.384 8.384 8.553 -0.169 RESID 17 (P): C 178.827 178.827 178.296 0.531 RESID 17 (P): CA 64.869 64.869 65.322 -0.453 RESID 17 (P): CB 31.142 31.142 31.954 -0.812 RESID 18 (R): N 116.504 116.504 117.000 -0.496 RESID 18 (R): C 179.351 179.351 178.731 0.620 RESID 18 (R): CA 58.833 58.833 59.041 -0.208 RESID 18 (R): CB 28.926 28.926 29.155 -0.229 RESID 18 (R): H 7.897 7.897 8.658 -0.761 RESID 19 (T): N 119.908 119.908 118.246 1.662 RESID 19 (T): C 175.817 175.817 176.481 -0.664 RESID 19 (T): CA 65.762 65.762 66.900 -1.138 RESID 19 (T): CB 67.762 67.762 68.417 -0.655 RESID 19 (T): H 7.618 7.618 7.331 0.287 RESID 20 (L): N 121.346 121.346 123.093 -1.747 RESID 20 (L): C 178.591 178.591 178.360 0.231 RESID 20 (L): CA 57.830 57.830 58.334 -0.504 RESID 20 (L): CB 40.426 40.426 41.818 -1.392 RESID 20 (L): H 7.956 7.956 8.509 -0.553 RESID 21 (N): N 116.331 116.331 117.644 -1.313 RESID 21 (N): C 177.526 177.526 177.656 -0.130 RESID 21 (N): CA 55.679 55.679 55.954 -0.275 RESID 21 (N): CB 37.657 37.657 38.157 -0.500 RESID 21 (N): H 8.517 8.517 8.350 0.167 RESID 22 (A): N 122.526 122.526 123.421 -0.895 RESID 22 (A): CA 54.428 54.428 55.203 -0.775 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.702 7.702 7.957 -0.255 RESID 23 (W): C 175.906 175.906 177.998 -2.092 RESID 23 (W): CA 58.122 58.122 59.962 -1.839 RESID 23 (W): CB 29.341 29.341 29.999 -0.658 RESID 24 (V): N 118.480 118.480 119.974 -1.494 RESID 24 (V): C 178.306 178.306 177.543 0.763 RESID 24 (V): CA 66.097 66.097 64.717 1.380 RESID 24 (V): CB 30.675 30.675 31.291 -0.616 RESID 24 (V): H 8.221 8.221 8.176 0.045 RESID 25 (K): N 118.035 118.035 120.687 -2.652 RESID 25 (K): C 178.704 178.704 178.704 0.000 RESID 25 (K): CA 58.386 58.386 59.328 -0.942 RESID 25 (K): CB 30.792 30.792 32.362 -1.571 RESID 25 (K): H 7.698 7.698 7.576 0.122 RESID 26 (V): C 177.469 177.469 178.055 -0.586 RESID 26 (V): CA 65.601 65.601 66.731 -1.130 RESID 27 (V): N 120.533 120.533 119.167 1.366 RESID 27 (V): C 179.017 179.017 178.109 0.908 RESID 27 (V): CA 65.302 65.302 66.153 -0.851 RESID 27 (V): CB 29.846 29.846 30.734 -0.888 RESID 27 (V): H 7.246 7.246 7.428 -0.182 RESID 28 (E): N 119.999 119.999 118.624 1.375 RESID 28 (E): C 178.548 178.548 179.317 -0.769 RESID 28 (E): CA 58.829 58.829 59.331 -0.503 RESID 28 (E): CB 28.996 28.996 29.437 -0.441 RESID 28 (E): H 8.163 8.163 7.556 0.607 RESID 29 (E): N 116.358 116.358 118.600 -2.242 RESID 29 (E): C 178.425 178.425 178.608 -0.183 RESID 29 (E): CA 58.042 58.042 58.038 0.004 RESID 29 (E): CB 29.953 29.953 30.203 -0.249 RESID 29 (E): H 8.002 8.002 8.047 -0.045 RESID 30 (K): N 115.943 115.943 120.007 -4.064 RESID 30 (K): C 176.723 176.723 175.996 0.727 RESID 30 (K): CA 54.979 54.979 53.971 1.008 RESID 30 (K): CB 31.428 31.428 30.388 1.040 RESID 30 (K): H 8.310 8.310 8.290 0.020 RESID 31 (A): N 123.665 123.665 123.330 0.335 RESID 31 (A): C 174.015 174.015 176.752 -2.737 RESID 31 (A): CA 52.642 52.642 54.486 -1.844 RESID 31 (A): CB 16.588 16.588 18.534 -1.946 RESID 31 (A): H 7.781 7.781 7.300 0.481 RESID 32 (F): N 113.862 113.862 117.013 -3.151 RESID 32 (F): C 174.661 174.661 174.603 0.058 RESID 32 (F): CA 57.609 57.609 56.112 1.497 RESID 32 (F): CB 36.578 36.578 38.185 -1.607 RESID 32 (F): H 7.179 7.179 8.170 -0.991 RESID 33 (S): N 114.864 114.864 117.807 -2.943 RESID 33 (S): C 173.330 173.330 174.624 -1.294 RESID 33 (S): CA 56.575 56.575 56.322 0.253 RESID 33 (S): CB 62.710 62.710 64.199 -1.489 RESID 33 (S): H 7.105 7.105 7.617 -0.512 RESID 34 (P): C 178.587 178.587 178.004 0.583 RESID 34 (P): CA 65.758 65.758 65.144 0.614 RESID 34 (P): CB 30.853 30.853 31.691 -0.838 RESID 35 (E): N 116.240 116.240 117.703 -1.463 RESID 35 (E): C 177.344 177.344 178.666 -1.322 RESID 35 (E): CA 58.325 58.325 58.795 -0.470 RESID 35 (E): CB 28.896 28.896 28.994 -0.098 RESID 35 (E): H 8.506 8.506 7.837 0.669 RESID 36 (V): N 117.206 117.206 119.881 -2.675 RESID 36 (V): C 176.812 176.812 177.754 -0.942 RESID 36 (V): CA 64.643 64.643 66.105 -1.462 RESID 36 (V): CB 30.708 30.708 31.702 -0.994 RESID 36 (V): H 8.179 8.179 7.969 0.210 RESID 37 (I): N 119.576 119.576 120.453 -0.877 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.124 0.170 RESID 37 (I): CB 34.031 34.031 35.555 -1.524 RESID 37 (I): H 7.438 7.438 7.529 -0.091 RESID 38 (P): C 180.208 180.208 179.062 1.146 RESID 38 (P): CA 64.991 64.991 65.961 -0.970 RESID 38 (P): CB 29.647 29.647 31.590 -1.943 RESID 39 (M): N 116.413 116.413 116.602 -0.189 RESID 39 (M): C 177.328 177.328 178.335 -1.007 RESID 39 (M): CA 57.774 57.774 57.540 0.234 RESID 39 (M): CB 31.107 31.107 31.696 -0.589 RESID 39 (M): H 7.024 7.024 7.532 -0.508 RESID 40 (F): N 120.989 120.989 120.977 0.012 RESID 40 (F): C 178.739 178.739 177.083 1.656 RESID 40 (F): CA 61.458 61.458 61.655 -0.197 RESID 40 (F): CB 37.571 37.571 38.761 -1.190 RESID 40 (F): H 8.736 8.736 8.953 -0.217 RESID 41 (S): N 114.834 114.834 115.555 -0.721 RESID 41 (S): C 175.784 175.784 176.251 -0.467 RESID 41 (S): CA 61.979 61.979 61.293 0.686 RESID 41 (S): H 8.329 8.329 8.098 0.231 RESID 42 (A): N 122.458 122.458 124.083 -1.625 RESID 42 (A): C 180.324 180.324 180.085 0.239 RESID 42 (A): CA 54.372 54.372 54.555 -0.183 RESID 42 (A): CB 17.418 17.418 18.812 -1.395 RESID 42 (A): H 7.710 7.710 7.508 0.202 RESID 44 (S): N 109.668 109.668 110.502 -0.834 RESID 44 (S): C 174.789 174.789 173.452 1.337 RESID 44 (S): CA 57.032 57.032 57.836 -0.804 RESID 44 (S): CB 62.801 62.801 62.950 -0.149 RESID 44 (S): H 7.079 7.079 7.336 -0.257 RESID 45 (E): N 125.622 125.622 122.643 2.979 RESID 45 (E): C 178.227 178.227 177.662 0.565 RESID 45 (E): CA 57.752 57.752 57.770 -0.018 RESID 45 (E): CB 28.288 28.288 29.617 -1.329 RESID 45 (E): H 7.015 7.015 7.142 -0.127 RESID 46 (G): N 115.828 115.828 112.263 3.565 RESID 46 (G): C 174.318 174.318 173.768 0.550 RESID 46 (G): CA 45.438 45.438 45.288 0.150 RESID 46 (G): H 9.212 9.212 8.572 0.640 RESID 47 (A): N 120.284 120.284 124.601 -4.317 RESID 47 (A): C 178.457 178.457 177.255 1.202 RESID 47 (A): CA 52.699 52.699 51.988 0.711 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.448 -0.032 RESID 48 (T): N 109.449 109.449 115.829 -6.380 RESID 48 (T): C 174.625 174.625 174.516 0.109 RESID 48 (T): CA 59.499 59.499 59.644 -0.145 RESID 48 (T): CB 68.913 68.913 68.655 0.258 RESID 48 (T): H 8.718 8.718 8.059 0.659 RESID 49 (P): C 176.943 176.943 178.502 -1.559 RESID 49 (P): CA 66.751 66.751 66.235 0.516 RESID 49 (P): CB 29.736 29.736 31.572 -1.836 RESID 50 (Q): N 116.424 116.424 117.293 -0.869 RESID 50 (Q): C 178.919 178.919 177.814 1.105 RESID 50 (Q): CA 59.693 59.693 59.043 0.650 RESID 50 (Q): CB 28.084 28.084 28.085 -0.001 RESID 50 (Q): H 8.342 8.342 8.201 0.141 RESID 51 (D): N 120.826 120.826 120.526 0.300 RESID 51 (D): C 178.224 178.224 179.062 -0.838 RESID 51 (D): CA 57.228 57.228 57.272 -0.043 RESID 51 (D): CB 40.617 40.617 40.415 0.202 RESID 51 (D): H 7.919 7.919 7.631 0.288 RESID 52 (L): N 120.317 120.317 119.715 0.602 RESID 52 (L): C 178.982 178.982 178.844 0.138 RESID 52 (L): CA 57.690 57.690 58.096 -0.406 RESID 52 (L): CB 39.442 39.442 41.695 -2.253 RESID 52 (L): H 8.039 8.039 8.302 -0.263 RESID 53 (N): N 118.163 118.163 117.406 0.757 RESID 53 (N): C 178.149 178.149 177.428 0.721 RESID 53 (N): CA 56.040 56.040 56.622 -0.582 RESID 53 (N): CB 36.716 36.716 38.900 -2.184 RESID 53 (N): H 8.595 8.595 8.396 0.199 RESID 54 (T): N 120.183 120.183 118.088 2.095 RESID 54 (T): C 177.093 177.093 176.559 0.534 RESID 54 (T): CA 66.747 66.747 66.854 -0.107 RESID 54 (T): CB 67.605 67.605 68.632 -1.028 RESID 54 (T): H 8.362 8.362 8.065 0.297 RESID 55 (M): N 120.374 120.374 119.312 1.062 RESID 55 (M): C 179.477 179.477 178.871 0.606 RESID 55 (M): CA 59.922 59.922 58.005 1.917 RESID 55 (M): CB 32.091 32.091 31.764 0.327 RESID 55 (M): H 7.905 7.905 7.892 0.013 RESID 56 (L): N 121.034 121.034 119.866 1.168 RESID 56 (L): C 178.977 178.977 179.608 -0.631 RESID 56 (L): CA 57.690 57.690 57.465 0.225 RESID 56 (L): CB 40.223 40.223 41.441 -1.218 RESID 56 (L): H 8.525 8.525 8.044 0.481 RESID 57 (N): N 116.447 116.447 117.752 -1.305 RESID 57 (N): C 177.102 177.102 177.883 -0.781 RESID 57 (N): CA 54.773 54.773 55.944 -1.171 RESID 57 (N): CB 37.490 37.490 38.345 -0.855 RESID 57 (N): H 8.375 8.375 8.606 -0.231 RESID 58 (T): N 111.724 111.724 115.418 -3.694 RESID 58 (T): C 174.958 174.958 175.772 -0.814 RESID 58 (T): CA 63.653 63.653 65.787 -2.134 RESID 58 (T): CB 68.986 68.986 69.300 -0.314 RESID 58 (T): H 7.483 7.483 7.781 -0.298 RESID 59 (V): N 120.153 120.153 115.305 4.848 RESID 59 (V): C 175.994 175.994 176.538 -0.544 RESID 59 (V): CA 62.564 62.564 60.473 2.091 RESID 59 (V): CB 30.523 30.523 30.978 -0.455 RESID 59 (V): H 7.307 7.307 7.606 -0.299 RESID 60 (G): N 113.309 113.309 111.020 2.289 RESID 60 (G): C 174.472 174.472 175.211 -0.739 RESID 60 (G): CA 44.892 44.892 47.283 -2.391 RESID 60 (G): H 8.197 8.197 7.491 0.706 RESID 61 (G): N 108.981 108.981 107.898 1.083 RESID 61 (G): C 173.931 173.931 175.307 -1.376 RESID 61 (G): CA 44.938 44.938 45.853 -0.915 RESID 61 (G): H 8.205 8.205 8.253 -0.048 RESID 62 (H): N 119.423 119.423 123.312 -3.889 RESID 62 (H): CA 55.375 55.375 55.615 -0.241 RESID 62 (H): CB 28.338 28.338 27.964 0.374 RESID 62 (H): H 8.249 8.249 7.600 0.649 RESID 63 (Q): N 120.112 120.112 124.315 -4.203 RESID 63 (Q): C 178.619 178.619 176.965 1.654 RESID 63 (Q): CA 60.016 60.016 59.496 0.520 RESID 63 (Q): CB 27.470 27.470 28.512 -1.042 RESID 63 (Q): H 8.312 8.312 8.019 0.293 RESID 64 (A): N 122.070 122.070 123.690 -1.620 RESID 64 (A): C 180.645 180.645 179.027 1.618 RESID 64 (A): CA 54.363 54.363 54.659 -0.296 RESID 64 (A): CB 16.830 16.830 17.866 -1.036 RESID 64 (A): H 8.646 8.646 8.534 0.112 RESID 65 (A): N 122.101 122.101 120.494 1.607 RESID 65 (A): C 179.165 179.165 178.933 0.232 RESID 65 (A): CA 54.323 54.323 54.806 -0.483 RESID 65 (A): CB 17.403 17.403 18.360 -0.957 RESID 65 (A): H 7.938 7.938 7.998 -0.060 RESID 66 (M): N 115.922 115.922 118.959 -3.037 RESID 66 (M): C 179.437 179.437 178.068 1.369 RESID 66 (M): CA 56.210 56.210 59.039 -2.829 RESID 66 (M): CB 29.680 29.680 32.605 -2.925 RESID 66 (M): H 8.328 8.328 8.512 -0.184 RESID 67 (Q): N 120.598 120.598 119.607 0.991 RESID 67 (Q): C 178.374 178.374 178.450 -0.076 RESID 67 (Q): CA 58.420 58.420 59.161 -0.741 RESID 67 (Q): CB 26.882 26.882 28.665 -1.783 RESID 67 (Q): H 8.174 8.174 8.150 0.024 RESID 68 (M): N 119.693 119.693 118.290 1.403 RESID 68 (M): C 179.669 179.669 178.968 0.701 RESID 68 (M): CA 58.406 58.406 57.688 0.718 RESID 68 (M): CB 31.717 31.717 32.062 -0.345 RESID 68 (M): H 7.557 7.557 7.714 -0.157 RESID 69 (L): N 123.248 123.248 120.002 3.246 RESID 69 (L): C 178.454 178.454 178.929 -0.475 RESID 69 (L): CA 58.521 58.521 58.028 0.493 RESID 69 (L): CB 40.712 40.712 41.174 -0.462 RESID 69 (L): H 8.287 8.287 8.483 -0.196 RESID 70 (K): N 119.528 119.528 120.429 -0.901 RESID 70 (K): C 178.891 178.891 178.700 0.191 RESID 70 (K): CA 59.369 59.369 60.350 -0.981 RESID 70 (K): CB 30.800 30.800 32.313 -1.513 RESID 70 (K): H 8.306 8.306 8.393 -0.087 RESID 71 (E): N 119.059 119.059 117.939 1.120 RESID 71 (E): C 179.464 179.464 179.326 0.138 RESID 71 (E): CA 59.103 59.103 59.386 -0.283 RESID 71 (E): CB 28.395 28.395 29.562 -1.167 RESID 71 (E): H 8.163 8.163 7.962 0.201 RESID 72 (T): N 117.976 117.976 117.104 0.872 RESID 72 (T): C 175.916 175.916 176.305 -0.389 RESID 72 (T): CA 66.907 66.907 67.000 -0.093 RESID 72 (T): CB 68.163 68.163 68.473 -0.310 RESID 72 (T): H 7.794 7.794 7.758 0.036 RESID 73 (I): N 122.293 122.293 121.514 0.779 RESID 73 (I): C 176.844 176.844 177.475 -0.631 RESID 73 (I): CA 65.347 65.347 64.983 0.364 RESID 73 (I): CB 37.020 37.020 37.922 -0.902 RESID 73 (I): H 8.260 8.260 8.532 -0.272 RESID 74 (N): N 116.956 116.956 117.728 -0.772 RESID 74 (N): C 178.642 178.642 177.533 1.109 RESID 74 (N): CA 55.588 55.588 56.532 -0.945 RESID 74 (N): CB 37.023 37.023 38.440 -1.417 RESID 74 (N): H 8.165 8.165 8.514 -0.349 RESID 75 (E): N 122.128 122.128 120.142 1.986 RESID 75 (E): C 179.549 179.549 178.916 0.633 RESID 75 (E): CA 58.896 58.896 59.213 -0.317 RESID 75 (E): CB 28.408 28.408 29.312 -0.904 RESID 75 (E): H 7.915 7.915 7.868 0.047 RESID 76 (E): N 120.857 120.857 119.280 1.577 RESID 76 (E): C 179.419 179.419 178.551 0.868 RESID 76 (E): CA 57.647 57.647 58.376 -0.729 RESID 76 (E): CB 26.078 26.078 28.405 -2.327 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.292 3.026 RESID 77 (A): C 178.886 178.886 179.573 -0.687 RESID 77 (A): CA 54.437 54.437 54.864 -0.427 RESID 77 (A): CB 16.640 16.640 17.979 -1.339 RESID 77 (A): H 8.246 8.246 7.936 0.310 RESID 78 (A): N 119.667 119.667 120.468 -0.801 RESID 78 (A): C 181.374 181.374 179.228 2.146 RESID 78 (A): CA 54.261 54.261 55.045 -0.784 RESID 78 (A): CB 16.777 16.777 18.202 -1.425 RESID 78 (A): H 7.439 7.439 7.686 -0.247 RESID 79 (E): N 121.472 121.472 119.717 1.755 RESID 79 (E): C 178.435 178.435 178.296 0.139 RESID 79 (E): CA 58.099 58.099 58.840 -0.741 RESID 79 (E): CB 28.086 28.086 29.792 -1.706 RESID 79 (E): H 7.696 7.696 7.596 0.100 RESID 80 (W): N 121.572 121.572 121.940 -0.368 RESID 80 (W): C 179.617 179.617 178.099 1.518 RESID 80 (W): CA 61.361 61.361 60.587 0.774 RESID 80 (W): CB 28.839 28.839 29.624 -0.785 RESID 80 (W): H 8.413 8.413 8.688 -0.275 RESID 81 (D): N 120.002 120.002 118.940 1.062 RESID 81 (D): C 178.558 178.558 178.412 0.146 RESID 81 (D): CA 57.136 57.136 56.891 0.246 RESID 81 (D): CB 38.951 38.951 40.429 -1.478 RESID 81 (D): H 8.161 8.161 8.120 0.041 RESID 82 (R): N 121.010 121.010 118.503 2.507 RESID 82 (R): C 178.218 178.218 178.524 -0.306 RESID 82 (R): CA 58.773 58.773 58.603 0.170 RESID 82 (R): CB 29.605 29.605 30.275 -0.670 RESID 82 (R): H 7.766 7.766 7.400 0.366 RESID 83 (L): N 117.107 117.107 117.376 -0.269 RESID 83 (L): C 176.303 176.303 176.838 -0.535 RESID 83 (L): CA 54.728 54.728 56.467 -1.739 RESID 83 (L): CB 41.570 41.570 42.496 -0.926 RESID 83 (L): H 7.525 7.525 7.745 -0.220 RESID 84 (H): N 117.358 117.358 115.544 1.814 RESID 84 (H): CA 52.667 52.667 52.724 -0.057 RESID 84 (H): CB 26.492 26.492 28.737 -2.245 RESID 84 (H): H 7.603 7.603 7.858 -0.255 RESID 85 (P): C 177.121 177.121 176.569 0.552 RESID 85 (P): CA 62.693 62.693 62.485 0.208 RESID 85 (P): CB 30.970 30.970 32.334 -1.364 RESID 86 (V): N 121.059 121.059 123.206 -2.147 RESID 86 (V): C 176.303 176.303 175.489 0.814 RESID 86 (V): CA 61.702 61.702 63.162 -1.460 RESID 86 (V): CB 31.957 31.957 32.283 -0.326 RESID 86 (V): H 8.126 8.126 8.275 -0.149 RESID 87 (H): N 125.415 125.415 125.748 -0.333 RESID 87 (H): CA 55.425 55.425 54.992 0.433 RESID 87 (H): CB 29.192 29.192 30.560 -1.368 RESID 87 (H): H 8.746 8.746 8.477 0.269 RESID 88 (A): N 127.648 127.648 128.457 -0.809 RESID 88 (A): C 177.480 177.480 177.883 -0.403 RESID 88 (A): CA 51.855 51.855 52.576 -0.721 RESID 88 (A): CB 18.400 18.400 19.521 -1.121 RESID 88 (A): H 8.377 8.377 8.427 -0.050 RESID 89 (G): N 109.302 109.302 109.294 0.008 RESID 89 (G): C 171.236 171.236 172.954 -1.718 RESID 89 (G): CA 43.948 43.948 44.023 -0.075 RESID 89 (G): H 7.929 7.929 8.246 -0.317 RESID 90 (P): C 176.953 176.953 176.364 0.589 RESID 90 (P): CA 62.511 62.511 62.457 0.054 RESID 90 (P): CB 31.228 31.228 32.425 -1.197 RESID 91 (I): N 122.181 122.181 122.104 0.077 RESID 91 (I): C 175.776 175.776 176.109 -0.333 RESID 91 (I): CA 59.711 59.711 59.752 -0.041 RESID 91 (I): CB 37.679 37.679 37.865 -0.186 RESID 91 (I): H 8.239 8.239 8.201 0.038 RESID 92 (A): N 130.746 130.746 130.574 0.172 RESID 92 (A): C 175.049 175.049 176.951 -1.902 RESID 92 (A): CA 50.054 50.054 50.925 -0.871 RESID 92 (A): CB 17.059 17.059 18.512 -1.453 RESID 92 (A): H 8.260 8.260 8.365 -0.105 RESID 93 (P): C 178.165 178.165 177.172 0.993 RESID 93 (P): CA 63.580 63.580 64.476 -0.896 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.275 112.275 103.685 8.590 RESID 94 (G): C 174.269 174.269 173.943 0.326 RESID 94 (G): CA 44.895 44.895 44.951 -0.056 RESID 94 (G): H 8.610 8.610 8.146 0.464 RESID 95 (Q): N 120.052 120.052 118.504 1.548 RESID 95 (Q): C 175.195 175.195 175.147 0.048 RESID 95 (Q): CA 54.175 54.175 54.197 -0.022 RESID 95 (Q): CB 28.925 28.925 31.230 -2.305 RESID 95 (Q): H 7.785 7.785 7.897 -0.112 RESID 96 (M): N 121.572 121.572 120.491 1.081 RESID 96 (M): C 176.072 176.072 175.424 0.648 RESID 96 (M): CA 54.297 54.297 53.973 0.324 RESID 96 (M): CB 33.491 33.491 34.980 -1.490 RESID 96 (M): H 8.414 8.414 8.386 0.028 RESID 97 (R): N 123.907 123.907 126.181 -2.274 RESID 97 (R): C 174.875 174.875 175.519 -0.644 RESID 97 (R): CA 54.851 54.851 56.461 -1.610 RESID 97 (R): CB 29.102 29.102 30.822 -1.720 RESID 97 (R): H 8.664 8.664 8.480 0.184 RESID 98 (E): N 123.482 123.482 124.201 -0.719 RESID 98 (E): C 174.698 174.698 175.763 -1.065 RESID 98 (E): CA 53.830 53.830 55.267 -1.437 RESID 98 (E): CB 28.870 28.870 29.810 -0.940 RESID 98 (E): H 8.642 8.642 8.853 -0.211 RESID 99 (P): C 177.311 177.311 176.096 1.215 RESID 99 (P): CA 62.255 62.255 61.991 0.264 RESID 100 (R): N 122.208 122.208 121.492 0.716 RESID 100 (R): C 178.541 178.541 178.265 0.276 RESID 100 (R): CA 52.801 52.801 54.903 -2.102 RESID 100 (R): CB 29.642 29.642 32.654 -3.012 RESID 100 (R): H 9.697 9.697 8.610 1.087 RESID 101 (G): N 117.170 117.170 108.730 8.440 RESID 101 (G): C 176.082 176.082 176.048 0.034 RESID 101 (G): CA 48.020 48.020 47.517 0.503 RESID 101 (G): H 11.573 11.573 9.285 2.288 RESID 102 (S): N 115.094 115.094 115.581 -0.487 RESID 102 (S): C 176.937 176.937 175.909 1.028 RESID 102 (S): CA 60.434 60.434 61.261 -0.827 RESID 102 (S): CB 61.273 61.273 62.203 -0.930 RESID 102 (S): H 9.196 9.196 8.421 0.775 RESID 103 (D): N 123.328 123.328 123.752 -0.424 RESID 103 (D): C 179.792 179.792 178.104 1.688 RESID 103 (D): CA 56.436 56.436 57.099 -0.663 RESID 103 (D): CB 40.620 40.620 40.379 0.241 RESID 103 (D): H 7.310 7.310 7.340 -0.030 RESID 104 (I): N 126.102 126.102 119.024 7.078 RESID 104 (I): C 172.720 172.720 176.511 -3.791 RESID 104 (I): CA 65.307 65.307 64.004 1.303 RESID 104 (I): CB 35.733 35.733 37.426 -1.693 RESID 104 (I): H 7.372 7.372 7.441 -0.069 RESID 105 (A): N 112.554 112.554 118.245 -5.691 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.632 -1.532 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.543 -0.639 RESID 106 (G): N 102.538 102.538 106.744 -4.206 RESID 106 (G): C 173.806 173.806 175.462 -1.656 RESID 106 (G): CA 44.927 44.927 45.838 -0.911 RESID 106 (G): H 6.898 6.898 7.338 -0.440 RESID 107 (T): N 113.544 113.544 115.415 -1.871 RESID 107 (T): C 177.016 177.016 175.827 1.189 RESID 107 (T): CA 63.516 63.516 65.194 -1.678 RESID 107 (T): CB 68.163 68.163 68.884 -0.721 RESID 107 (T): H 8.163 8.163 7.835 0.328 RESID 108 (T): N 106.573 106.573 111.849 -5.276 RESID 108 (T): C 173.268 173.268 174.096 -0.828 RESID 108 (T): CA 60.605 60.605 61.597 -0.992 RESID 108 (T): CB 68.841 68.841 69.850 -1.010 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.180 -4.644 RESID 109 (S): C 174.094 174.094 173.491 0.603 RESID 109 (S): CA 53.701 53.701 56.760 -3.058 RESID 109 (S): CB 65.895 65.895 65.124 0.771 RESID 109 (S): H 7.060 7.060 7.790 -0.730 RESID 110 (T): N 113.004 113.004 114.720 -1.716 RESID 110 (T): C 175.876 175.876 175.527 0.349 RESID 110 (T): CA 59.162 59.162 60.633 -1.471 RESID 110 (T): CB 70.769 70.769 70.231 0.538 RESID 110 (T): H 8.787 8.787 8.537 0.250 RESID 111 (L): N 122.967 122.967 123.034 -0.067 RESID 111 (L): C 178.174 178.174 178.171 0.003 RESID 111 (L): CA 56.860 56.860 58.030 -1.170 RESID 111 (L): CB 39.984 39.984 41.184 -1.200 RESID 111 (L): H 8.741 8.741 8.515 0.226 RESID 112 (Q): N 116.024 116.024 116.615 -0.591 RESID 112 (Q): C 179.694 179.694 178.792 0.902 RESID 112 (Q): CA 59.104 59.104 59.165 -0.061 RESID 112 (Q): CB 26.831 26.831 27.736 -0.905 RESID 112 (Q): H 8.081 8.081 8.714 -0.633 RESID 113 (E): N 121.141 121.141 119.698 1.443 RESID 113 (E): C 177.759 177.759 179.037 -1.278 RESID 113 (E): CA 58.358 58.358 59.312 -0.954 RESID 113 (E): CB 28.283 28.283 29.054 -0.771 RESID 113 (E): H 7.593 7.593 7.663 -0.070 RESID 114 (Q): N 118.198 118.198 119.389 -1.191 RESID 114 (Q): C 178.242 178.242 178.645 -0.403 RESID 114 (Q): CA 59.583 59.583 59.459 0.124 RESID 114 (Q): CB 26.944 26.944 28.954 -2.010 RESID 114 (Q): H 7.933 7.933 8.169 -0.236 RESID 115 (I): N 118.448 118.448 120.045 -1.597 RESID 115 (I): C 179.560 179.560 178.167 1.393 RESID 115 (I): CA 65.155 65.155 64.965 0.190 RESID 115 (I): CB 37.279 37.279 37.736 -0.457 RESID 115 (I): H 8.568 8.568 8.652 -0.084 RESID 116 (G): N 111.302 111.302 108.226 3.076 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.824 -0.053 RESID 116 (G): H 8.091 8.091 8.125 -0.034 RESID 117 (W): N 121.876 121.876 121.039 0.837 RESID 117 (W): C 178.942 178.942 178.211 0.731 RESID 117 (W): CA 61.621 61.621 58.719 2.902 RESID 117 (W): CB 26.857 26.857 29.507 -2.650 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.087 -1.559 RESID 118 (M): C 177.384 177.384 177.450 -0.066 RESID 118 (M): CA 59.275 59.275 57.724 1.551 RESID 118 (M): CB 33.959 33.959 32.359 1.599 RESID 118 (M): H 8.442 8.442 8.296 0.146 RESID 119 (T): N 105.036 105.036 113.344 -8.308 RESID 119 (T): C 173.698 173.698 174.650 -0.952 RESID 119 (T): CA 60.667 60.667 61.240 -0.573 RESID 119 (T): CB 69.513 69.513 69.212 0.301 RESID 119 (T): H 7.840 7.840 7.850 -0.010 RESID 120 (H): N 123.828 123.828 121.553 2.275 RESID 120 (H): CA 56.865 56.865 56.965 -0.100 RESID 120 (H): CB 28.064 28.064 31.048 -2.984 RESID 120 (H): H 7.160 7.160 7.750 -0.590 RESID 121 (N): N 119.862 119.862 120.574 -0.712 RESID 121 (N): C 172.676 172.676 173.969 -1.293 RESID 121 (N): CA 48.832 48.832 51.255 -2.424 RESID 121 (N): CB 39.097 39.097 38.419 0.678 RESID 121 (N): H 7.310 7.310 7.801 -0.491 RESID 123 (P): C 177.534 177.534 176.319 1.215 RESID 123 (P): CA 63.741 63.741 63.243 0.498 RESID 123 (P): CB 31.775 31.775 32.226 -0.451 RESID 124 (I): N 122.925 122.925 122.224 0.701 RESID 124 (I): C 176.283 176.283 174.730 1.553 RESID 124 (I): CA 58.730 58.730 58.175 0.555 RESID 124 (I): CB 37.233 37.233 38.372 -1.139 RESID 124 (I): H 8.174 8.174 8.566 -0.392 RESID 125 (P): C 176.868 176.868 177.362 -0.494 RESID 125 (P): CA 62.385 62.385 62.030 0.355 RESID 125 (P): CB 27.782 27.782 29.771 -1.989 RESID 126 (V): N 116.272 116.272 118.853 -2.581 RESID 126 (V): C 176.584 176.584 177.229 -0.645 RESID 126 (V): CA 65.369 65.369 65.785 -0.416 RESID 126 (V): CB 29.835 29.835 30.749 -0.914 RESID 126 (V): H 8.968 8.968 8.031 0.937 RESID 127 (G): N 106.453 106.453 108.346 -1.893 RESID 127 (G): C 174.703 174.703 175.794 -1.091 RESID 127 (G): CA 46.759 46.759 47.271 -0.512 RESID 127 (G): H 7.649 7.649 8.562 -0.913 RESID 128 (E): N 121.659 121.659 121.882 -0.223 RESID 128 (E): C 179.564 179.564 178.794 0.770 RESID 128 (E): CA 57.803 57.803 59.181 -1.378 RESID 128 (E): CB 28.427 28.427 29.413 -0.986 RESID 128 (E): H 7.491 7.491 7.468 0.023 RESID 129 (I): N 121.519 121.519 119.942 1.577 RESID 129 (I): C 176.160 176.160 177.531 -1.371 RESID 129 (I): CA 64.796 64.796 63.287 1.509 RESID 129 (I): CB 37.048 37.048 36.461 0.587 RESID 129 (I): H 7.994 7.994 8.052 -0.058 RESID 130 (Y): N 117.160 117.160 120.093 -2.933 RESID 130 (Y): C 178.253 178.253 177.347 0.906 RESID 130 (Y): CA 55.169 55.169 60.266 -5.097 RESID 130 (Y): CB 35.832 35.832 37.787 -1.955 RESID 130 (Y): H 7.161 7.161 7.701 -0.540 RESID 131 (K): N 116.788 116.788 119.272 -2.484 RESID 131 (K): C 177.725 177.725 178.901 -1.176 RESID 131 (K): CA 59.987 59.987 59.744 0.243 RESID 131 (K): CB 31.065 31.065 32.144 -1.079 RESID 131 (K): H 7.892 7.892 7.791 0.101 RESID 132 (R): N 118.026 118.026 118.802 -0.776 RESID 132 (R): C 179.174 179.174 178.980 0.194 RESID 132 (R): CA 59.443 59.443 59.322 0.121 RESID 132 (R): CB 28.352 28.352 29.646 -1.294 RESID 132 (R): H 7.443 7.443 7.839 -0.396 RESID 133 (W): N 122.221 122.221 119.553 2.668 RESID 133 (W): C 178.412 178.412 178.946 -0.534 RESID 133 (W): CA 57.964 57.964 58.989 -1.026 RESID 133 (W): CB 28.473 28.473 28.295 0.178 RESID 133 (W): H 7.838 7.838 7.592 0.246 RESID 134 (I): N 119.651 119.651 120.011 -0.360 RESID 134 (I): C 178.206 178.206 178.282 -0.076 RESID 134 (I): CA 64.967 64.967 65.802 -0.835 RESID 134 (I): CB 36.899 36.899 37.473 -0.574 RESID 134 (I): H 8.356 8.356 7.915 0.441 RESID 135 (I): N 121.563 121.563 120.216 1.347 RESID 135 (I): C 178.458 178.458 178.070 0.388 RESID 135 (I): CA 65.746 65.746 65.540 0.206 RESID 135 (I): CB 36.587 36.587 37.658 -1.071 RESID 135 (I): H 8.721 8.721 8.109 0.612 RESID 136 (L): N 122.910 122.910 120.273 2.637 RESID 136 (L): C 180.667 180.667 179.266 1.401 RESID 136 (L): CA 58.362 58.362 58.774 -0.412 RESID 136 (L): CB 40.278 40.278 41.134 -0.856 RESID 136 (L): H 8.195 8.195 8.264 -0.069 RESID 137 (G): N 108.300 108.300 107.318 0.982 RESID 137 (G): C 175.559 175.559 176.279 -0.720 RESID 137 (G): CA 47.114 47.114 47.097 0.017 RESID 137 (G): H 8.104 8.104 8.087 0.017 RESID 138 (L): N 123.101 123.101 123.385 -0.284 RESID 138 (L): C 178.850 178.850 178.458 0.392 RESID 138 (L): CA 57.568 57.568 57.034 0.534 RESID 138 (L): CB 40.986 40.986 40.950 0.036 RESID 138 (L): H 9.333 9.333 8.284 1.049 RESID 139 (N): N 117.852 117.852 117.982 -0.130 RESID 139 (N): C 177.742 177.742 177.638 0.104 RESID 139 (N): CA 56.533 56.533 56.448 0.085 RESID 139 (N): CB 38.540 38.540 38.186 0.354 RESID 139 (N): H 8.600 8.600 8.327 0.273 RESID 140 (K): N 119.693 119.693 120.552 -0.859 RESID 140 (K): C 178.941 178.941 179.110 -0.169 RESID 140 (K): CA 59.532 59.532 59.397 0.136 RESID 140 (K): CB 31.590 31.590 32.376 -0.786 RESID 140 (K): H 7.498 7.498 7.543 -0.045 RESID 141 (I): N 120.496 120.496 119.321 1.175 RESID 141 (I): C 178.242 178.242 177.621 0.621 RESID 141 (I): CA 64.715 64.715 65.568 -0.853 RESID 141 (I): CB 37.361 37.361 38.038 -0.677 RESID 141 (I): H 7.830 7.830 7.854 -0.024 RESID 142 (V): N 118.907 118.907 119.427 -0.520 RESID 142 (V): C 178.837 178.837 177.847 0.990 RESID 142 (V): CA 65.073 65.073 65.737 -0.664 RESID 142 (V): CB 30.815 30.815 31.497 -0.682 RESID 142 (V): H 8.405 8.405 8.214 0.191 RESID 143 (R): N 118.053 118.053 120.218 -2.165 RESID 143 (R): C 177.905 177.905 177.950 -0.045 RESID 143 (R): CA 57.985 57.985 57.942 0.043 RESID 143 (R): CB 29.022 29.022 30.170 -1.148 RESID 143 (R): H 7.497 7.497 8.063 -0.566 RESID 144 (M): N 117.938 117.938 118.734 -0.796 RESID 144 (M): C 177.038 177.038 176.619 0.419 RESID 144 (M): CA 57.002 57.002 55.736 1.266 RESID 144 (M): CB 31.937 31.937 33.322 -1.385 RESID 144 (M): H 7.794 7.794 7.632 0.162 RESID 145 (Y): N 117.996 117.996 120.090 -2.094 RESID 145 (Y): C 175.823 175.823 174.168 1.655 RESID 145 (Y): CA 58.392 58.392 58.639 -0.247 RESID 145 (Y): CB 38.055 38.055 36.690 1.365 RESID 145 (Y): H 7.957 7.957 8.074 -0.117 RESID 146 (S): N 117.703 117.703 116.691 1.012 RESID 146 (S): CA 55.843 55.843 56.144 -0.301 RESID 146 (S): CB 62.819 62.819 64.445 -1.626 RESID 146 (S): H 7.816 7.816 8.044 -0.228 RESID 147 (P): C 177.307 177.307 175.586 1.721 RESID 147 (P): CA 62.982 62.982 62.868 0.114 RESID 147 (P): CB 31.105 31.105 32.419 -1.314 RESID 148 (T): N 114.189 114.189 110.662 3.527 RESID 148 (T): C 174.384 174.384 173.125 1.259 RESID 148 (T): CA 61.754 61.754 60.797 0.957 RESID 148 (T): CB 69.126 69.126 70.524 -1.398 RESID 148 (T): H 8.243 8.243 7.966 0.277 RESID 149 (S): N 118.039 118.039 114.602 3.437 RESID 149 (S): C 176.049 176.049 174.404 1.645 RESID 149 (S): CA 57.084 57.084 57.883 -0.799 RESID 149 (S): CB 63.773 63.773 65.729 -1.956 RESID 149 (S): H 8.209 8.209 8.133 0.076 RESID 150 (I): N 123.218 123.218 116.217 7.001 RESID 150 (I): C 175.838 175.838 176.490 -0.652 RESID 150 (I): CA 61.409 61.409 62.216 -0.807 RESID 150 (I): CB 37.304 37.304 37.224 0.080 RESID 150 (I): H 8.462 8.462 8.382 0.080 RESID 151 (L): N 120.025 120.025 121.544 -1.519 RESID 151 (L): C 177.716 177.716 177.111 0.605 RESID 151 (L): CA 56.064 56.064 57.262 -1.198 RESID 151 (L): CB 40.557 40.557 41.704 -1.147 RESID 151 (L): H 7.571 7.571 7.835 -0.264 RESID 152 (D): N 116.908 116.908 116.451 0.457 RESID 152 (D): C 175.895 175.895 175.523 0.372 RESID 152 (D): CA 53.746 53.746 53.445 0.301 RESID 152 (D): CB 41.286 41.286 40.725 0.561 RESID 152 (D): H 7.630 7.630 8.214 -0.584 RESID 153 (I): N 122.319 122.319 123.332 -1.013 RESID 153 (I): C 173.853 173.853 174.867 -1.014 RESID 153 (I): CA 59.638 59.638 61.143 -1.505 RESID 153 (I): CB 34.747 34.747 36.468 -1.721 RESID 153 (I): H 7.403 7.403 7.308 0.095 RESID 154 (R): N 124.387 124.387 126.842 -2.455 RESID 154 (R): C 175.827 175.827 175.119 0.708 RESID 154 (R): CA 53.765 53.765 53.847 -0.083 RESID 154 (R): CB 31.680 31.680 32.748 -1.069 RESID 154 (R): H 8.139 8.139 7.860 0.279 RESID 155 (Q): N 127.249 127.249 125.674 1.575 RESID 155 (Q): C 177.138 177.138 176.240 0.898 RESID 155 (Q): CA 55.402 55.402 56.210 -0.808 RESID 155 (Q): CB 26.369 26.369 29.042 -2.673 RESID 155 (Q): H 7.672 7.672 7.681 -0.009 RESID 156 (G): N 116.938 116.938 113.571 3.367 RESID 156 (G): C 173.487 173.487 174.882 -1.395 RESID 156 (G): CA 44.636 44.636 43.374 1.262 RESID 156 (G): H 9.758 9.758 8.918 0.840 RESID 157 (P): C 177.032 177.032 177.490 -0.458 RESID 157 (P): CA 65.230 65.230 64.692 0.538 RESID 157 (P): CB 29.734 29.734 32.168 -2.434 RESID 158 (K): N 115.461 115.461 117.020 -1.559 RESID 158 (K): C 175.647 175.647 175.821 -0.174 RESID 158 (K): CA 53.583 53.583 55.271 -1.688 RESID 158 (K): CB 31.253 31.253 33.153 -1.900 RESID 158 (K): H 8.450 8.450 8.006 0.444 RESID 159 (E): N 126.095 126.095 121.499 4.596 RESID 159 (E): C 174.613 174.613 174.877 -0.264 RESID 159 (E): CA 53.043 53.043 53.682 -0.639 RESID 159 (E): CB 30.960 30.960 30.330 0.630 RESID 159 (E): H 6.953 6.953 7.575 -0.622 RESID 160 (P): C 177.565 177.565 176.973 0.592 RESID 160 (P): CA 62.981 62.981 63.211 -0.230 RESID 160 (P): CB 31.564 31.564 32.139 -0.575 RESID 161 (F): N 128.287 128.287 124.528 3.759 RESID 161 (F): C 176.802 176.802 177.120 -0.318 RESID 161 (F): CA 62.535 62.535 61.804 0.730 RESID 161 (F): CB 38.448 38.448 39.813 -1.365 RESID 161 (F): H 9.394 9.394 9.113 0.281 RESID 162 (R): N 116.012 116.012 117.384 -1.372 RESID 162 (R): C 177.306 177.306 177.278 0.028 RESID 162 (R): CA 59.309 59.309 59.091 0.218 RESID 162 (R): CB 28.973 28.973 29.018 -0.045 RESID 162 (R): H 8.971 8.971 8.314 0.657 RESID 163 (D): N 119.311 119.311 120.546 -1.235 RESID 163 (D): C 178.200 178.200 177.588 0.612 RESID 163 (D): CA 56.674 56.674 56.650 0.024 RESID 163 (D): CB 39.404 39.404 40.875 -1.471 RESID 163 (D): H 6.904 6.904 7.750 -0.846 RESID 164 (Y): N 124.751 124.751 121.824 2.927 RESID 164 (Y): C 175.827 175.827 177.623 -1.796 RESID 164 (Y): CA 59.022 59.022 60.887 -1.865 RESID 164 (Y): CB 37.334 37.334 38.218 -0.884 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.966 1.485 RESID 165 (V): C 177.809 177.809 177.877 -0.068 RESID 165 (V): CA 65.890 65.890 66.819 -0.929 RESID 165 (V): CB 30.516 30.516 31.060 -0.544 RESID 165 (V): H 8.199 8.199 8.017 0.182 RESID 166 (D): N 117.911 117.911 119.653 -1.742 RESID 166 (D): C 178.810 178.810 178.754 0.056 RESID 166 (D): CA 57.211 57.211 57.407 -0.196 RESID 166 (D): CB 40.419 40.419 40.114 0.305 RESID 166 (D): H 7.436 7.436 7.791 -0.355 RESID 167 (R): N 119.417 119.417 120.272 -0.855 RESID 167 (R): C 178.956 178.956 178.311 0.645 RESID 167 (R): CA 59.500 59.500 58.773 0.727 RESID 167 (R): CB 29.748 29.748 29.842 -0.094 RESID 167 (R): H 7.846 7.846 7.977 -0.131 RESID 168 (F): N 124.802 124.802 120.663 4.139 RESID 168 (F): C 177.173 177.173 177.132 0.041 RESID 168 (F): CA 61.738 61.738 62.135 -0.397 RESID 168 (F): CB 38.397 38.397 38.796 -0.399 RESID 168 (F): H 8.937 8.937 8.532 0.405 RESID 169 (Y): N 116.773 116.773 120.119 -3.346 RESID 169 (Y): C 178.933 178.933 177.472 1.461 RESID 169 (Y): CA 62.795 62.795 61.990 0.805 RESID 169 (Y): CB 36.463 36.463 38.486 -2.023 RESID 169 (Y): H 8.588 8.588 8.811 -0.223 RESID 170 (K): N 121.137 121.137 119.528 1.609 RESID 170 (K): C 179.460 179.460 179.018 0.442 RESID 170 (K): CA 59.469 59.469 59.964 -0.495 RESID 170 (K): CB 31.416 31.416 32.327 -0.911 RESID 170 (K): H 8.188 8.188 8.390 -0.202 RESID 171 (T): N 117.164 117.164 116.763 0.401 RESID 171 (T): C 175.757 175.757 176.388 -0.631 RESID 171 (T): CA 65.985 65.985 65.940 0.045 RESID 171 (T): CB 67.866 67.866 68.814 -0.948 RESID 171 (T): H 7.593 7.593 7.874 -0.281 RESID 172 (L): N 122.652 122.652 121.838 0.814 RESID 172 (L): C 178.272 178.272 178.000 0.272 RESID 172 (L): CA 57.093 57.093 57.744 -0.651 RESID 172 (L): CB 41.061 41.061 41.590 -0.529 RESID 172 (L): H 7.822 7.822 7.979 -0.157 RESID 173 (R): N 116.836 116.836 119.113 -2.277 RESID 173 (R): C 177.861 177.861 177.870 -0.009 RESID 173 (R): CA 57.454 57.454 57.966 -0.512 RESID 173 (R): CB 28.836 28.836 29.476 -0.640 RESID 173 (R): H 7.868 7.868 7.903 -0.035 RESID 174 (A): N 122.072 122.072 120.334 1.738 RESID 174 (A): C 178.754 178.754 177.293 1.461 RESID 174 (A): CA 53.140 53.140 52.209 0.930 RESID 174 (A): CB 17.696 17.696 18.911 -1.215 RESID 174 (A): H 7.502 7.502 7.357 0.145 RESID 175 (E): N 118.608 118.608 119.832 -1.224 RESID 175 (E): CA 56.862 56.862 55.261 1.601 RESID 175 (E): CB 29.061 29.061 30.500 -1.439 RESID 175 (E): H 7.891 7.891 7.356 0.535 RESID 176 (Q): C 176.010 176.010 174.621 1.389 RESID 176 (Q): CA 55.871 55.871 55.213 0.658 RESID 176 (Q): CB 27.612 27.612 27.213 0.399 RESID 177 (A): N 123.211 123.211 125.947 -2.736 RESID 177 (A): C 177.935 177.935 175.942 1.993 RESID 177 (A): CA 52.492 52.492 51.071 1.421 RESID 177 (A): CB 18.267 18.267 20.942 -2.675 RESID 177 (A): H 7.910 7.910 7.903 0.007 RESID 178 (S): N 114.405 114.405 114.713 -0.308 RESID 178 (S): C 174.829 174.829 176.161 -1.332 RESID 178 (S): CA 57.818 57.818 57.579 0.239 RESID 178 (S): CB 63.324 63.324 64.087 -0.763 RESID 178 (S): H 8.050 8.050 8.164 -0.114 RESID 179 (Q): N 121.601 121.601 122.879 -1.278 RESID 179 (Q): CA 56.477 56.477 58.653 -2.176 RESID 179 (Q): CB 28.612 28.612 28.534 0.078 RESID 179 (Q): H 8.387 8.387 8.838 -0.451 RESID 182 (K): C 177.038 177.038 178.878 -1.840 RESID 183 (N): N 119.440 119.440 119.024 0.416 RESID 183 (N): C 175.535 175.535 177.402 -1.867 RESID 183 (N): CA 53.510 53.510 56.715 -3.205 RESID 183 (N): CB 38.063 38.063 38.247 -0.184 RESID 183 (N): H 8.361 8.361 8.369 -0.008 RESID 184 (A): N 123.874 123.874 122.577 1.297 RESID 184 (A): C 178.395 178.395 179.264 -0.869 RESID 184 (A): CA 53.252 53.252 54.860 -1.608 RESID 184 (A): CB 18.013 18.013 18.319 -0.306 RESID 184 (A): H 8.113 8.113 7.676 0.437 RESID 185 (A): N 122.374 122.374 121.340 1.034 RESID 185 (A): C 179.011 179.011 179.413 -0.402 RESID 185 (A): CA 52.991 52.991 55.400 -2.409 RESID 185 (A): CB 17.509 17.509 18.425 -0.916 RESID 185 (A): H 8.228 8.228 7.919 0.309 RESID 186 (T): N 114.868 114.868 113.442 1.426 RESID 186 (T): C 175.524 175.524 176.349 -0.825 RESID 186 (T): CA 64.805 64.805 67.050 -2.245 RESID 186 (T): CB 68.599 68.599 69.037 -0.438 RESID 186 (T): H 8.065 8.065 8.012 0.053 RESID 187 (E): N 120.429 120.429 118.253 2.176 RESID 187 (E): C 177.966 177.966 177.581 0.385 RESID 187 (E): CA 59.121 59.121 58.706 0.415 RESID 187 (E): CB 28.388 28.388 29.899 -1.511 RESID 187 (E): H 8.501 8.501 8.238 0.263 RESID 188 (T): N 113.138 113.138 113.053 0.085 RESID 188 (T): C 176.432 176.432 175.628 0.804 RESID 188 (T): CA 64.518 64.518 63.427 1.091 RESID 188 (T): CB 68.412 68.412 70.349 -1.937 RESID 188 (T): H 7.655 7.655 8.072 -0.417 RESID 189 (L): N 123.675 123.675 124.668 -0.993 RESID 189 (L): C 177.464 177.464 179.063 -1.599 RESID 189 (L): CA 57.020 57.020 58.149 -1.129 RESID 189 (L): CB 41.061 41.061 41.197 -0.136 RESID 189 (L): H 7.774 7.774 8.005 -0.231 RESID 190 (L): N 119.986 119.986 120.829 -0.843 RESID 190 (L): C 180.380 180.380 178.001 2.379 RESID 190 (L): CA 57.020 57.020 57.759 -0.739 RESID 190 (L): CB 40.622 40.622 41.190 -0.568 RESID 190 (L): H 7.555 7.555 7.710 -0.155 RESID 191 (V): N 117.204 117.204 115.517 1.687 RESID 191 (V): C 177.419 177.419 178.704 -1.285 RESID 191 (V): CA 65.633 65.633 65.948 -0.315 RESID 191 (V): CB 30.956 30.956 31.725 -0.769 RESID 191 (V): H 7.362 7.362 7.437 -0.075 RESID 192 (Q): N 117.410 117.410 119.659 -2.249 RESID 192 (Q): C 177.688 177.688 177.117 0.571 RESID 192 (Q): CA 58.390 58.390 59.042 -0.652 RESID 192 (Q): CB 27.993 27.993 28.932 -0.939 RESID 192 (Q): H 7.833 7.833 8.432 -0.599 RESID 193 (N): N 115.828 115.828 115.155 0.673 RESID 193 (N): C 174.885 174.885 173.955 0.930 RESID 193 (N): CA 52.412 52.412 52.962 -0.550 RESID 193 (N): CB 37.762 37.762 39.313 -1.551 RESID 193 (N): H 7.754 7.754 8.363 -0.609 RESID 194 (A): N 124.973 124.973 122.715 2.258 RESID 194 (A): C 175.707 175.707 176.122 -0.415 RESID 194 (A): CA 51.299 51.299 51.983 -0.684 RESID 194 (A): CB 17.899 17.899 19.642 -1.744 RESID 194 (A): H 7.223 7.223 7.522 -0.299 RESID 195 (N): N 119.681 119.681 117.752 1.929 RESID 195 (N): C 172.979 172.979 175.295 -2.316 RESID 195 (N): CA 50.977 50.977 51.722 -0.745 RESID 195 (N): CB 34.826 34.826 37.257 -2.431 RESID 195 (N): H 8.998 8.998 8.254 0.744 RESID 196 (P): C 178.957 178.957 178.128 0.829 RESID 196 (P): CA 66.313 66.313 66.261 0.052 RESID 196 (P): CB 31.188 31.188 31.776 -0.588 RESID 197 (D): N 115.972 115.972 116.906 -0.934 RESID 197 (D): C 179.114 179.114 178.625 0.489 RESID 197 (D): CA 56.882 56.882 56.575 0.307 RESID 197 (D): CB 40.323 40.323 40.363 -0.040 RESID 197 (D): H 7.626 7.626 8.620 -0.994 RESID 198 (C): N 116.920 116.920 119.858 -2.938 RESID 198 (C): C 176.548 176.548 176.083 0.465 RESID 198 (C): CA 63.112 63.112 61.735 1.377 RESID 198 (C): CB 27.065 27.065 28.298 -1.233 RESID 198 (C): H 8.484 8.484 9.137 -0.653 RESID 199 (K): N 122.047 122.047 120.847 1.200 RESID 199 (K): C 178.115 178.115 178.453 -0.338 RESID 199 (K): CA 60.964 60.964 60.070 0.894 RESID 199 (K): CB 31.374 31.374 32.310 -0.936 RESID 199 (K): H 9.403 9.403 8.547 0.856 RESID 200 (T): N 113.368 113.368 112.720 0.648 RESID 200 (T): C 176.421 176.421 176.549 -0.128 RESID 200 (T): CA 66.219 66.219 65.771 0.448 RESID 200 (T): CB 68.305 68.305 68.420 -0.115 RESID 200 (T): H 7.513 7.513 7.706 -0.193 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.974 -0.007 RESID 201 (I): CB 37.242 37.242 37.831 -0.589 RESID 201 (I): H 6.717 6.717 7.062 -0.345 RESID 202 (L): N 119.172 119.172 120.377 -1.205 RESID 202 (L): C 180.658 180.658 178.948 1.710 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.432 -0.445 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.583 0.781 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.952 0.345 RESID 203 (K): CB 30.704 30.704 32.547 -1.843 RESID 203 (K): H 8.407 8.407 8.472 -0.065 RESID 204 (A): N 120.509 120.509 121.312 -0.803 RESID 204 (A): C 178.811 178.811 177.570 1.241 RESID 204 (A): CA 52.929 52.929 51.728 1.201 RESID 204 (A): CB 17.493 17.493 19.330 -1.837 RESID 204 (A): H 7.076 7.076 7.399 -0.323 RESID 205 (L): N 118.566 118.566 120.926 -2.360 RESID 205 (L): C 178.468 178.468 177.603 0.865 RESID 205 (L): CA 55.890 55.890 54.786 1.104 RESID 205 (L): CB 41.396 41.396 43.090 -1.694 RESID 205 (L): H 7.325 7.325 7.197 0.128 RESID 206 (G): N 104.977 104.977 107.969 -2.992 RESID 206 (G): C 171.732 171.732 174.771 -3.039 RESID 206 (G): CA 43.912 43.912 44.472 -0.560 RESID 206 (G): H 7.392 7.392 8.372 -0.980 RESID 207 (P): C 178.103 178.103 177.607 0.496 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.993 2.997 RESID 208 (G): C 174.548 174.548 173.575 0.973 RESID 208 (G): CA 44.911 44.911 44.447 0.464 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 125.654 -1.983 RESID 209 (A): C 177.737 177.737 177.521 0.216 RESID 209 (A): CA 52.003 52.003 52.326 -0.323 RESID 209 (A): CB 18.649 18.649 19.493 -0.844 RESID 209 (A): H 7.060 7.060 7.808 -0.748 RESID 210 (T): N 113.573 113.573 114.237 -0.664 RESID 210 (T): C 175.876 175.876 175.948 -0.072 RESID 210 (T): CA 59.969 59.969 60.908 -0.939 RESID 210 (T): CB 70.921 70.921 70.666 0.255 RESID 210 (T): H 8.509 8.509 7.838 0.670 RESID 211 (L): N 122.818 122.818 124.537 -1.719 RESID 211 (L): C 179.156 179.156 178.536 0.620 RESID 211 (L): CA 57.717 57.717 58.487 -0.770 RESID 211 (L): CB 40.094 40.094 41.746 -1.652 RESID 211 (L): H 8.808 8.808 8.721 0.087 RESID 212 (E): N 117.954 117.954 118.800 -0.846 RESID 212 (E): C 179.562 179.562 178.732 0.830 RESID 212 (E): CA 59.912 59.912 59.850 0.062 RESID 212 (E): CB 28.175 28.175 29.326 -1.151 RESID 212 (E): H 8.486 8.486 8.828 -0.342 RESID 213 (E): N 120.923 120.923 119.263 1.660 RESID 213 (E): C 180.145 180.145 179.127 1.018 RESID 213 (E): CA 59.008 59.008 59.290 -0.282 RESID 213 (E): CB 28.702 28.702 29.618 -0.916 RESID 213 (E): H 7.686 7.686 7.602 0.084 RESID 214 (M): N 120.367 120.367 119.078 1.289 RESID 214 (M): C 177.479 177.479 178.390 -0.911 RESID 214 (M): CA 59.799 59.799 59.782 0.016 RESID 214 (M): CB 32.189 32.189 32.677 -0.488 RESID 214 (M): H 8.438 8.438 8.440 -0.002 RESID 215 (M): N 117.265 117.265 119.271 -2.006 RESID 215 (M): C 179.727 179.727 178.125 1.602 RESID 215 (M): CA 58.940 58.940 58.783 0.157 RESID 215 (M): CB 31.807 31.807 32.075 -0.268 RESID 215 (M): H 8.680 8.680 8.427 0.253 RESID 216 (T): N 117.065 117.065 115.489 1.576 RESID 216 (T): C 176.723 176.723 177.195 -0.472 RESID 216 (T): CA 66.075 66.075 66.454 -0.379 RESID 216 (T): CB 68.120 68.120 68.395 -0.275 RESID 216 (T): H 8.238 8.238 7.972 0.266 RESID 217 (A): N 123.284 123.284 124.545 -1.261 RESID 217 (A): C 179.598 179.598 178.503 1.095 RESID 217 (A): CA 54.428 54.428 54.517 -0.089 RESID 217 (A): CB 18.026 18.026 18.482 -0.456 RESID 217 (A): H 7.900 7.900 8.122 -0.222 RESID 218 (C): N 111.318 111.318 116.277 -4.959 RESID 218 (C): C 175.569 175.569 173.915 1.654 RESID 218 (C): CA 59.945 59.945 58.438 1.507 RESID 218 (C): CB 27.627 27.627 28.308 -0.681 RESID 218 (C): H 7.318 7.318 7.674 -0.356 RESID 219 (Q): N 122.549 122.549 121.600 0.949 RESID 219 (Q): C 176.515 176.515 176.329 0.186 RESID 219 (Q): CA 57.863 57.863 57.276 0.587 RESID 219 (Q): CB 27.685 27.685 28.921 -1.236 RESID 219 (Q): H 7.437 7.437 7.393 0.044 RESID 220 (G): N 110.115 110.115 114.087 -3.972 RESID 220 (G): C 174.546 174.546 174.048 0.498 RESID 220 (G): CA 44.931 44.931 45.416 -0.485 RESID 220 (G): H 8.555 8.555 8.708 -0.153 N HA C CA CB H RESID 3 (V): -0.273 ----- -0.391 -1.851 -2.217 -0.179 RESID 4 (Q): 0.988 ----- 1.414 0.374 -0.313 -0.160 RESID 5 (N): 3.625 ----- 0.025 -2.689 -0.967 -0.035 RESID 6 (L): -3.482 ----- 1.325 -0.225 -1.528 -0.441 RESID 7 (Q): -1.620 ----- -0.078 0.311 -0.400 -0.441 RESID 8 (G): 0.749 ----- 0.025 -0.032 ----- 0.470 RESID 9 (Q): 1.026 ----- -0.484 -1.091 -0.499 -0.261 RESID 10 (M): -1.406 ----- -0.637 -0.216 -0.758 -0.188 RESID 11 (V): 3.476 ----- -0.015 0.979 -0.205 0.031 RESID 12 (H): 2.753 ----- ----- 2.718 1.385 0.588 RESID 13 (Q): 2.150 ----- -0.934 -0.550 1.180 -0.307 RESID 14 (A): -1.777 ----- 0.507 -0.534 -1.644 -0.260 RESID 15 (I): 0.591 ----- -0.888 -0.083 -1.286 -0.313 RESID 16 (S): -1.054 ----- 0.253 -1.096 0.173 -0.169 RESID 17 (P): ----- ----- 0.531 -0.453 -0.812 ----- RESID 18 (R): -0.496 ----- 0.620 -0.208 -0.229 -0.761 RESID 19 (T): 1.662 ----- -0.664 -1.138 -0.655 0.287 RESID 20 (L): -1.747 ----- 0.231 -0.504 -1.392 -0.553 RESID 21 (N): -1.313 ----- -0.130 -0.275 -0.500 0.167 RESID 22 (A): -0.895 ----- ----- -0.775 -0.731 -0.255 RESID 23 (W): ----- ----- -2.092 -1.839 -0.658 ----- RESID 24 (V): -1.494 ----- 0.763 1.380 -0.616 0.045 RESID 25 (K): -2.652 ----- 0.000 -0.942 -1.571 0.122 RESID 26 (V): ----- ----- -0.586 -1.130 ----- ----- RESID 27 (V): 1.366 ----- 0.908 -0.851 -0.888 -0.182 RESID 28 (E): 1.375 ----- -0.769 -0.503 -0.441 0.607 RESID 29 (E): -2.242 ----- -0.183 0.004 -0.249 -0.045 RESID 30 (K): -4.064 ----- 0.727 1.008 1.040 0.020 RESID 31 (A): 0.335 ----- -2.737 -1.844 -1.946 0.481 RESID 32 (F): -3.151 ----- 0.058 1.497 -1.607 -0.991 RESID 33 (S): -2.943 ----- -1.294 0.253 -1.489 -0.512 RESID 34 (P): ----- ----- 0.583 0.614 -0.838 ----- RESID 35 (E): -1.463 ----- -1.322 -0.470 -0.098 0.669 RESID 36 (V): -2.675 ----- -0.942 -1.462 -0.994 0.210 RESID 37 (I): -0.877 ----- 0.409 0.170 -1.524 -0.091 RESID 38 (P): ----- ----- 1.146 -0.970 -1.943 ----- RESID 39 (M): -0.189 ----- -1.007 0.234 -0.589 -0.508 RESID 40 (F): 0.012 ----- 1.656 -0.197 -1.190 -0.217 RESID 41 (S): -0.721 ----- -0.467 0.686 ----- 0.231 RESID 42 (A): -1.625 ----- 0.239 -0.183 -1.395 0.202 RESID 44 (S): -0.834 ----- 1.337 -0.804 -0.149 -0.257 RESID 45 (E): 2.979 ----- 0.565 -0.018 -1.329 -0.127 RESID 46 (G): 3.565 ----- 0.550 0.150 ----- 0.640 RESID 47 (A): -4.317 ----- 1.202 0.711 -0.045 -0.032 RESID 48 (T): -6.380 ----- 0.109 -0.145 0.258 0.659 RESID 49 (P): ----- ----- -1.559 0.516 -1.836 ----- RESID 50 (Q): -0.869 ----- 1.105 0.650 -0.001 0.141 RESID 51 (D): 0.300 ----- -0.838 -0.043 0.202 0.288 RESID 52 (L): 0.602 ----- 0.138 -0.406 -2.253 -0.263 RESID 53 (N): 0.757 ----- 0.721 -0.582 -2.184 0.199 RESID 54 (T): 2.095 ----- 0.534 -0.107 -1.028 0.297 RESID 55 (M): 1.062 ----- 0.606 1.917 0.327 0.013 RESID 56 (L): 1.168 ----- -0.631 0.225 -1.218 0.481 RESID 57 (N): -1.305 ----- -0.781 -1.171 -0.855 -0.231 RESID 58 (T): -3.694 ----- -0.814 -2.134 -0.314 -0.298 RESID 59 (V): 4.848 ----- -0.544 2.091 -0.455 -0.299 RESID 60 (G): 2.289 ----- -0.739 -2.391 ----- 0.706 RESID 61 (G): 1.083 ----- -1.376 -0.915 ----- -0.048 RESID 62 (H): -3.889 ----- ----- -0.241 0.374 0.649 RESID 63 (Q): -4.203 ----- 1.654 0.520 -1.042 0.293 RESID 64 (A): -1.620 ----- 1.618 -0.296 -1.036 0.112 RESID 65 (A): 1.607 ----- 0.232 -0.483 -0.957 -0.060 RESID 66 (M): -3.037 ----- 1.369 -2.829 -2.925 -0.184 RESID 67 (Q): 0.991 ----- -0.076 -0.741 -1.783 0.024 RESID 68 (M): 1.403 ----- 0.701 0.718 -0.345 -0.157 RESID 69 (L): 3.246 ----- -0.475 0.493 -0.462 -0.196 RESID 70 (K): -0.901 ----- 0.191 -0.981 -1.513 -0.087 RESID 71 (E): 1.120 ----- 0.138 -0.283 -1.167 0.201 RESID 72 (T): 0.872 ----- -0.389 -0.093 -0.310 0.036 RESID 73 (I): 0.779 ----- -0.631 0.364 -0.902 -0.272 RESID 74 (N): -0.772 ----- 1.109 -0.945 -1.417 -0.349 RESID 75 (E): 1.986 ----- 0.633 -0.317 -0.904 0.047 RESID 76 (E): 1.577 ----- 0.868 -0.729 -2.327 -0.039 RESID 77 (A): 3.026 ----- -0.687 -0.427 -1.339 0.310 RESID 78 (A): -0.801 ----- 2.146 -0.784 -1.425 -0.247 RESID 79 (E): 1.755 ----- 0.139 -0.741 -1.706 0.100 RESID 80 (W): -0.368 ----- 1.518 0.774 -0.785 -0.275 RESID 81 (D): 1.062 ----- 0.146 0.246 -1.478 0.041 RESID 82 (R): 2.507 ----- -0.306 0.170 -0.670 0.366 RESID 83 (L): -0.269 ----- -0.535 -1.739 -0.926 -0.220 RESID 84 (H): 1.814 ----- ----- -0.057 -2.245 -0.255 RESID 85 (P): ----- ----- 0.552 0.208 -1.364 ----- RESID 86 (V): -2.147 ----- 0.814 -1.460 -0.326 -0.149 RESID 87 (H): -0.333 ----- ----- 0.433 -1.368 0.269 RESID 88 (A): -0.809 ----- -0.403 -0.721 -1.121 -0.050 RESID 89 (G): 0.008 ----- -1.718 -0.075 ----- -0.317 RESID 90 (P): ----- ----- 0.589 0.054 -1.197 ----- RESID 91 (I): 0.077 ----- -0.333 -0.041 -0.186 0.038 RESID 92 (A): 0.172 ----- -1.902 -0.871 -1.453 -0.105 RESID 93 (P): ----- ----- 0.993 -0.896 -1.249 ----- RESID 94 (G): 8.590 ----- 0.326 -0.056 ----- 0.464 RESID 95 (Q): 1.548 ----- 0.048 -0.022 -2.305 -0.112 RESID 96 (M): 1.081 ----- 0.648 0.324 -1.490 0.028 RESID 97 (R): -2.274 ----- -0.644 -1.610 -1.720 0.184 RESID 98 (E): -0.719 ----- -1.065 -1.437 -0.940 -0.211 RESID 99 (P): ----- ----- 1.215 0.264 ----- ----- RESID 100 (R): 0.716 ----- 0.276 -2.102 -3.012 1.087 RESID 101 (G): 8.440 ----- 0.034 0.503 ----- 2.288 RESID 102 (S): -0.487 ----- 1.028 -0.827 -0.930 0.775 RESID 103 (D): -0.424 ----- 1.688 -0.663 0.241 -0.030 RESID 104 (I): 7.078 ----- -3.791 1.303 -1.693 -0.069 RESID 105 (A): -5.691 ----- -0.321 -1.532 -1.546 -0.639 RESID 106 (G): -4.206 ----- -1.656 -0.911 ----- -0.440 RESID 107 (T): -1.871 ----- 1.189 -1.678 -0.721 0.328 RESID 108 (T): -5.276 ----- -0.828 -0.992 -1.010 -0.549 RESID 109 (S): -4.644 ----- 0.603 -3.058 0.771 -0.730 RESID 110 (T): -1.716 ----- 0.349 -1.471 0.538 0.250 RESID 111 (L): -0.067 ----- 0.003 -1.170 -1.200 0.226 RESID 112 (Q): -0.591 ----- 0.902 -0.061 -0.905 -0.633 RESID 113 (E): 1.443 ----- -1.278 -0.954 -0.771 -0.070 RESID 114 (Q): -1.191 ----- -0.403 0.124 -2.010 -0.236 RESID 115 (I): -1.597 ----- 1.393 0.190 -0.457 -0.084 RESID 116 (G): 3.076 ----- 0.454 -0.053 ----- -0.034 RESID 117 (W): 0.837 ----- 0.731 2.902 -2.650 0.374 RESID 118 (M): -1.559 ----- -0.066 1.551 1.599 0.146 RESID 119 (T): -8.308 ----- -0.952 -0.573 0.301 -0.010 RESID 120 (H): 2.275 ----- ----- -0.100 -2.984 -0.590 RESID 121 (N): -0.712 ----- -1.293 -2.424 0.678 -0.491 RESID 123 (P): ----- ----- 1.215 0.498 -0.451 ----- RESID 124 (I): 0.701 ----- 1.553 0.555 -1.139 -0.392 RESID 125 (P): ----- ----- -0.494 0.355 -1.989 ----- RESID 126 (V): -2.581 ----- -0.645 -0.416 -0.914 0.937 RESID 127 (G): -1.893 ----- -1.091 -0.512 ----- -0.913 RESID 128 (E): -0.223 ----- 0.770 -1.378 -0.986 0.023 RESID 129 (I): 1.577 ----- -1.371 1.509 0.587 -0.058 RESID 130 (Y): -2.933 ----- 0.906 -5.097 -1.955 -0.540 RESID 131 (K): -2.484 ----- -1.176 0.243 -1.079 0.101 RESID 132 (R): -0.776 ----- 0.194 0.121 -1.294 -0.396 RESID 133 (W): 2.668 ----- -0.534 -1.026 0.178 0.246 RESID 134 (I): -0.360 ----- -0.076 -0.835 -0.574 0.441 RESID 135 (I): 1.347 ----- 0.388 0.206 -1.071 0.612 RESID 136 (L): 2.637 ----- 1.401 -0.412 -0.856 -0.069 RESID 137 (G): 0.982 ----- -0.720 0.017 ----- 0.017 RESID 138 (L): -0.284 ----- 0.392 0.534 0.036 1.049 RESID 139 (N): -0.130 ----- 0.104 0.085 0.354 0.273 RESID 140 (K): -0.859 ----- -0.169 0.136 -0.786 -0.045 RESID 141 (I): 1.175 ----- 0.621 -0.853 -0.677 -0.024 RESID 142 (V): -0.520 ----- 0.990 -0.664 -0.682 0.191 RESID 143 (R): -2.165 ----- -0.045 0.043 -1.148 -0.566 RESID 144 (M): -0.796 ----- 0.419 1.266 -1.385 0.162 RESID 145 (Y): -2.094 ----- 1.655 -0.247 1.365 -0.117 RESID 146 (S): 1.012 ----- ----- -0.301 -1.626 -0.228 RESID 147 (P): ----- ----- 1.721 0.114 -1.314 ----- RESID 148 (T): 3.527 ----- 1.259 0.957 -1.398 0.277 RESID 149 (S): 3.437 ----- 1.645 -0.799 -1.956 0.076 RESID 150 (I): 7.001 ----- -0.652 -0.807 0.080 0.080 RESID 151 (L): -1.519 ----- 0.605 -1.198 -1.147 -0.264 RESID 152 (D): 0.457 ----- 0.372 0.301 0.561 -0.584 RESID 153 (I): -1.013 ----- -1.014 -1.505 -1.721 0.095 RESID 154 (R): -2.455 ----- 0.708 -0.083 -1.069 0.279 RESID 155 (Q): 1.575 ----- 0.898 -0.808 -2.673 -0.009 RESID 156 (G): 3.367 ----- -1.395 1.262 ----- 0.840 RESID 157 (P): ----- ----- -0.458 0.538 -2.434 ----- RESID 158 (K): -1.559 ----- -0.174 -1.688 -1.900 0.444 RESID 159 (E): 4.596 ----- -0.264 -0.639 0.630 -0.622 RESID 160 (P): ----- ----- 0.592 -0.230 -0.575 ----- RESID 161 (F): 3.759 ----- -0.318 0.730 -1.365 0.281 RESID 162 (R): -1.372 ----- 0.028 0.218 -0.045 0.657 RESID 163 (D): -1.235 ----- 0.612 0.024 -1.471 -0.846 RESID 164 (Y): 2.927 ----- -1.796 -1.865 -0.884 -0.079 RESID 165 (V): 1.485 ----- -0.068 -0.929 -0.544 0.182 RESID 166 (D): -1.742 ----- 0.056 -0.196 0.305 -0.355 RESID 167 (R): -0.855 ----- 0.645 0.727 -0.094 -0.131 RESID 168 (F): 4.139 ----- 0.041 -0.397 -0.399 0.405 RESID 169 (Y): -3.346 ----- 1.461 0.805 -2.023 -0.223 RESID 170 (K): 1.609 ----- 0.442 -0.495 -0.911 -0.202 RESID 171 (T): 0.401 ----- -0.631 0.045 -0.948 -0.281 RESID 172 (L): 0.814 ----- 0.272 -0.651 -0.529 -0.157 RESID 173 (R): -2.277 ----- -0.009 -0.512 -0.640 -0.035 RESID 174 (A): 1.738 ----- 1.461 0.930 -1.215 0.145 RESID 175 (E): -1.224 ----- ----- 1.601 -1.439 0.535 RESID 176 (Q): ----- ----- 1.389 0.658 0.399 ----- RESID 177 (A): -2.736 ----- 1.993 1.421 -2.675 0.007 RESID 178 (S): -0.308 ----- -1.332 0.239 -0.763 -0.114 RESID 179 (Q): -1.278 ----- ----- -2.176 0.078 -0.451 RESID 182 (K): ----- ----- -1.840 ----- ----- ----- RESID 183 (N): 0.416 ----- -1.867 -3.205 -0.184 -0.008 RESID 184 (A): 1.297 ----- -0.869 -1.608 -0.306 0.437 RESID 185 (A): 1.034 ----- -0.402 -2.409 -0.916 0.309 RESID 186 (T): 1.426 ----- -0.825 -2.245 -0.438 0.053 RESID 187 (E): 2.176 ----- 0.385 0.415 -1.511 0.263 RESID 188 (T): 0.085 ----- 0.804 1.091 -1.937 -0.417 RESID 189 (L): -0.993 ----- -1.599 -1.129 -0.136 -0.231 RESID 190 (L): -0.843 ----- 2.379 -0.739 -0.568 -0.155 RESID 191 (V): 1.687 ----- -1.285 -0.315 -0.769 -0.075 RESID 192 (Q): -2.249 ----- 0.571 -0.652 -0.939 -0.599 RESID 193 (N): 0.673 ----- 0.930 -0.550 -1.551 -0.609 RESID 194 (A): 2.258 ----- -0.415 -0.684 -1.744 -0.299 RESID 195 (N): 1.929 ----- -2.316 -0.745 -2.431 0.744 RESID 196 (P): ----- ----- 0.829 0.052 -0.588 ----- RESID 197 (D): -0.934 ----- 0.489 0.307 -0.040 -0.994 RESID 198 (C): -2.938 ----- 0.465 1.377 -1.233 -0.653 RESID 199 (K): 1.200 ----- -0.338 0.894 -0.936 0.856 RESID 200 (T): 0.648 ----- -0.128 0.448 -0.115 -0.193 RESID 201 (I): 0.993 ----- 0.115 -0.007 -0.589 -0.345 RESID 202 (L): -1.205 ----- 1.710 -0.626 -0.445 -0.084 RESID 203 (K): 0.781 ----- 1.245 0.345 -1.843 -0.065 RESID 204 (A): -0.803 ----- 1.241 1.201 -1.837 -0.323 RESID 205 (L): -2.360 ----- 0.865 1.104 -1.694 0.128 RESID 206 (G): -2.992 ----- -3.039 -0.560 ----- -0.980 RESID 207 (P): ----- ----- 0.496 -0.900 -1.157 ----- RESID 208 (G): 2.997 ----- 0.973 0.464 ----- 0.368 RESID 209 (A): -1.983 ----- 0.216 -0.323 -0.844 -0.748 RESID 210 (T): -0.664 ----- -0.072 -0.939 0.255 0.670 RESID 211 (L): -1.719 ----- 0.620 -0.770 -1.652 0.087 RESID 212 (E): -0.846 ----- 0.830 0.062 -1.151 -0.342 RESID 213 (E): 1.660 ----- 1.018 -0.282 -0.916 0.084 RESID 214 (M): 1.289 ----- -0.911 0.016 -0.488 -0.002 RESID 215 (M): -2.006 ----- 1.602 0.157 -0.268 0.253 RESID 216 (T): 1.576 ----- -0.472 -0.379 -0.275 0.266 RESID 217 (A): -1.261 ----- 1.095 -0.089 -0.456 -0.222 RESID 218 (C): -4.959 ----- 1.654 1.507 -0.681 -0.356 RESID 219 (Q): 0.949 ----- 0.186 0.587 -1.236 0.044 RESID 220 (G): -3.972 ----- 0.498 -0.485 ----- -0.153 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 196 Average Difference: 0.037 +/- 2.469 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.014 ppm Count: 206 Average Difference: -0.095 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 214 Average Difference: 0.283 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 196 Average Difference: 0.914 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 196 Average Difference: 0.010 +/- 0.427 ppm ############################################################################ For conformer 90: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.984 4.807 RESID 2 (I): C 175.063 175.063 174.662 0.401 RESID 2 (I): CA 60.065 60.065 59.732 0.333 RESID 2 (I): CB 36.867 36.867 41.209 -4.342 RESID 2 (I): H 8.831 8.831 7.980 0.851 RESID 3 (V): N 123.354 123.354 123.740 -0.386 RESID 3 (V): C 173.617 173.617 173.906 -0.289 RESID 3 (V): CA 58.823 58.823 60.654 -1.831 RESID 3 (V): CB 34.329 34.329 36.492 -2.163 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.754 0.727 RESID 4 (Q): C 176.888 176.888 175.872 1.016 RESID 4 (Q): CA 54.550 54.550 54.408 0.142 RESID 4 (Q): CB 29.830 29.830 30.649 -0.819 RESID 4 (Q): H 8.296 8.296 8.554 -0.258 RESID 5 (N): N 124.947 124.947 123.961 0.986 RESID 5 (N): C 177.119 177.119 177.095 0.024 RESID 5 (N): CA 50.735 50.735 54.177 -3.442 RESID 5 (N): CB 38.044 38.044 38.968 -0.924 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 122.045 -2.862 RESID 6 (L): C 178.117 178.117 176.720 1.397 RESID 6 (L): CA 56.988 56.988 57.249 -0.261 RESID 6 (L): CB 40.486 40.486 41.917 -1.431 RESID 6 (L): H 8.105 8.105 8.572 -0.467 RESID 7 (Q): N 116.388 116.388 117.990 -1.602 RESID 7 (Q): C 176.227 176.227 176.327 -0.100 RESID 7 (Q): CA 55.791 55.791 55.471 0.320 RESID 7 (Q): CB 27.704 27.704 28.066 -0.362 RESID 7 (Q): H 7.501 7.501 7.951 -0.450 RESID 8 (G): N 108.183 108.183 107.468 0.715 RESID 8 (G): C 174.173 174.173 173.947 0.226 RESID 8 (G): CA 45.064 45.064 45.126 -0.062 RESID 8 (G): H 8.026 8.026 7.554 0.472 RESID 9 (Q): N 120.487 120.487 119.451 1.036 RESID 9 (Q): C 175.131 175.131 175.458 -0.327 RESID 9 (Q): CA 53.886 53.886 55.089 -1.203 RESID 9 (Q): CB 28.735 28.735 29.406 -0.671 RESID 9 (Q): H 7.851 7.851 8.034 -0.183 RESID 10 (M): N 121.210 121.210 122.741 -1.531 RESID 10 (M): C 175.932 175.932 175.989 -0.057 RESID 10 (M): CA 53.785 53.785 54.437 -0.652 RESID 10 (M): CB 30.347 30.347 31.038 -0.691 RESID 10 (M): H 8.400 8.400 8.613 -0.213 RESID 11 (V): N 120.416 120.416 124.044 -3.628 RESID 11 (V): C 174.205 174.205 174.257 -0.052 RESID 11 (V): CA 59.235 59.235 58.947 0.288 RESID 11 (V): CB 34.596 34.596 36.230 -1.634 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.191 -1.282 RESID 12 (H): CA 56.870 56.870 56.113 0.757 RESID 12 (H): CB 31.668 31.668 30.738 0.930 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.977 -0.895 RESID 13 (Q): C 173.720 173.720 173.727 -0.007 RESID 13 (Q): CA 53.626 53.626 54.067 -0.441 RESID 13 (Q): CB 31.475 31.475 30.872 0.603 RESID 13 (Q): H 7.896 7.896 7.732 0.164 RESID 14 (A): N 125.781 125.781 128.720 -2.939 RESID 14 (A): C 178.131 178.131 178.010 0.121 RESID 14 (A): CA 51.739 51.739 52.280 -0.541 RESID 14 (A): CB 18.009 18.009 19.592 -1.583 RESID 14 (A): H 8.247 8.247 8.346 -0.099 RESID 15 (I): N 121.877 121.877 122.221 -0.344 RESID 15 (I): C 174.650 174.650 176.510 -1.860 RESID 15 (I): CA 61.603 61.603 61.852 -0.249 RESID 15 (I): CB 37.613 37.613 38.291 -0.678 RESID 15 (I): H 8.202 8.202 8.465 -0.263 RESID 16 (S): N 123.697 123.697 122.471 1.226 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.701 -0.865 RESID 16 (S): CB 63.057 63.057 64.239 -1.182 RESID 16 (S): H 8.384 8.384 8.408 -0.024 RESID 17 (P): C 178.827 178.827 178.256 0.571 RESID 17 (P): CA 64.869 64.869 65.258 -0.389 RESID 17 (P): CB 31.142 31.142 31.851 -0.709 RESID 18 (R): N 116.504 116.504 116.573 -0.069 RESID 18 (R): C 179.351 179.351 178.643 0.708 RESID 18 (R): CA 58.833 58.833 58.976 -0.143 RESID 18 (R): CB 28.926 28.926 29.580 -0.654 RESID 18 (R): H 7.897 7.897 7.644 0.253 RESID 19 (T): N 119.908 119.908 118.734 1.174 RESID 19 (T): C 175.817 175.817 176.579 -0.762 RESID 19 (T): CA 65.762 65.762 66.902 -1.140 RESID 19 (T): CB 67.762 67.762 68.485 -0.723 RESID 19 (T): H 7.618 7.618 7.392 0.226 RESID 20 (L): N 121.346 121.346 121.310 0.036 RESID 20 (L): C 178.591 178.591 178.873 -0.282 RESID 20 (L): CA 57.830 57.830 58.603 -0.773 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.412 -0.456 RESID 21 (N): N 116.331 116.331 117.607 -1.276 RESID 21 (N): C 177.526 177.526 177.635 -0.109 RESID 21 (N): CA 55.679 55.679 56.590 -0.911 RESID 21 (N): CB 37.657 37.657 38.203 -0.546 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.745 -1.219 RESID 22 (A): CA 54.428 54.428 55.116 -0.688 RESID 22 (A): CB 17.409 17.409 18.127 -0.718 RESID 22 (A): H 7.702 7.702 8.043 -0.341 RESID 23 (W): C 175.906 175.906 178.114 -2.208 RESID 23 (W): CA 58.122 58.122 60.211 -2.089 RESID 23 (W): CB 29.341 29.341 29.887 -0.546 RESID 24 (V): N 118.480 118.480 118.411 0.069 RESID 24 (V): C 178.306 178.306 177.882 0.424 RESID 24 (V): CA 66.097 66.097 66.077 0.020 RESID 24 (V): CB 30.675 30.675 31.223 -0.548 RESID 24 (V): H 8.221 8.221 8.134 0.087 RESID 25 (K): N 118.035 118.035 121.493 -3.458 RESID 25 (K): C 178.704 178.704 178.655 0.049 RESID 25 (K): CA 58.386 58.386 59.420 -1.034 RESID 25 (K): CB 30.792 30.792 32.327 -1.535 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.824 -0.355 RESID 26 (V): CA 65.601 65.601 66.785 -1.184 RESID 27 (V): N 120.533 120.533 118.887 1.646 RESID 27 (V): C 179.017 179.017 177.770 1.247 RESID 27 (V): CA 65.302 65.302 66.143 -0.841 RESID 27 (V): CB 29.846 29.846 30.762 -0.916 RESID 27 (V): H 7.246 7.246 7.392 -0.146 RESID 28 (E): N 119.999 119.999 118.983 1.016 RESID 28 (E): C 178.548 178.548 179.180 -0.632 RESID 28 (E): CA 58.829 58.829 59.329 -0.500 RESID 28 (E): CB 28.996 28.996 29.538 -0.542 RESID 28 (E): H 8.163 8.163 7.562 0.601 RESID 29 (E): N 116.358 116.358 118.499 -2.141 RESID 29 (E): C 178.425 178.425 178.787 -0.362 RESID 29 (E): CA 58.042 58.042 58.108 -0.066 RESID 29 (E): CB 29.953 29.953 30.304 -0.351 RESID 29 (E): H 8.002 8.002 8.031 -0.029 RESID 30 (K): N 115.943 115.943 120.058 -4.115 RESID 30 (K): C 176.723 176.723 175.748 0.975 RESID 30 (K): CA 54.979 54.979 54.056 0.923 RESID 30 (K): CB 31.428 31.428 29.881 1.547 RESID 30 (K): H 8.310 8.310 8.311 -0.001 RESID 31 (A): N 123.665 123.665 123.597 0.068 RESID 31 (A): C 174.015 174.015 177.074 -3.059 RESID 31 (A): CA 52.642 52.642 54.700 -2.058 RESID 31 (A): CB 16.588 16.588 18.373 -1.786 RESID 31 (A): H 7.781 7.781 7.373 0.408 RESID 32 (F): N 113.862 113.862 113.843 0.019 RESID 32 (F): C 174.661 174.661 174.197 0.464 RESID 32 (F): CA 57.609 57.609 54.739 2.870 RESID 32 (F): CB 36.578 36.578 38.030 -1.452 RESID 32 (F): H 7.179 7.179 7.408 -0.229 RESID 33 (S): N 114.864 114.864 119.744 -4.880 RESID 33 (S): C 173.330 173.330 174.748 -1.418 RESID 33 (S): CA 56.575 56.575 56.285 0.290 RESID 33 (S): CB 62.710 62.710 62.907 -0.197 RESID 33 (S): H 7.105 7.105 7.435 -0.330 RESID 34 (P): C 178.587 178.587 178.396 0.191 RESID 34 (P): CA 65.758 65.758 65.417 0.341 RESID 34 (P): CB 30.853 30.853 31.855 -1.002 RESID 35 (E): N 116.240 116.240 115.718 0.522 RESID 35 (E): C 177.344 177.344 178.502 -1.158 RESID 35 (E): CA 58.325 58.325 58.981 -0.656 RESID 35 (E): CB 28.896 28.896 28.614 0.281 RESID 35 (E): H 8.506 8.506 8.754 -0.248 RESID 36 (V): N 117.206 117.206 119.746 -2.540 RESID 36 (V): C 176.812 176.812 177.982 -1.170 RESID 36 (V): CA 64.643 64.643 66.159 -1.516 RESID 36 (V): CB 30.708 30.708 31.250 -0.542 RESID 36 (V): H 8.179 8.179 8.020 0.159 RESID 37 (I): N 119.576 119.576 120.521 -0.945 RESID 37 (I): C 175.364 175.364 174.963 0.401 RESID 37 (I): CA 67.294 67.294 67.272 0.022 RESID 37 (I): CB 34.031 34.031 35.471 -1.440 RESID 37 (I): H 7.438 7.438 7.529 -0.091 RESID 38 (P): C 180.208 180.208 178.866 1.342 RESID 38 (P): CA 64.991 64.991 66.034 -1.042 RESID 38 (P): CB 29.647 29.647 31.406 -1.759 RESID 39 (M): N 116.413 116.413 117.187 -0.774 RESID 39 (M): C 177.328 177.328 178.433 -1.105 RESID 39 (M): CA 57.774 57.774 57.671 0.103 RESID 39 (M): CB 31.107 31.107 31.810 -0.703 RESID 39 (M): H 7.024 7.024 7.613 -0.589 RESID 40 (F): N 120.989 120.989 121.116 -0.127 RESID 40 (F): C 178.739 178.739 177.308 1.431 RESID 40 (F): CA 61.458 61.458 61.629 -0.171 RESID 40 (F): CB 37.571 37.571 38.805 -1.234 RESID 40 (F): H 8.736 8.736 8.882 -0.146 RESID 41 (S): N 114.834 114.834 114.608 0.226 RESID 41 (S): C 175.784 175.784 175.439 0.345 RESID 41 (S): CA 61.979 61.979 60.846 1.133 RESID 41 (S): H 8.329 8.329 8.006 0.323 RESID 42 (A): N 122.458 122.458 122.747 -0.289 RESID 42 (A): C 180.324 180.324 180.203 0.121 RESID 42 (A): CA 54.372 54.372 54.656 -0.284 RESID 42 (A): CB 17.418 17.418 18.877 -1.459 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.412 0.256 RESID 44 (S): C 174.789 174.789 174.241 0.548 RESID 44 (S): CA 57.032 57.032 57.085 -0.053 RESID 44 (S): CB 62.801 62.801 63.070 -0.269 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.685 1.937 RESID 45 (E): C 178.227 178.227 177.667 0.560 RESID 45 (E): CA 57.752 57.752 57.553 0.199 RESID 45 (E): CB 28.288 28.288 29.531 -1.243 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.309 3.519 RESID 46 (G): C 174.318 174.318 173.755 0.563 RESID 46 (G): CA 45.438 45.438 45.261 0.177 RESID 46 (G): H 9.212 9.212 8.577 0.635 RESID 47 (A): N 120.284 120.284 124.924 -4.640 RESID 47 (A): C 178.457 178.457 177.255 1.202 RESID 47 (A): CA 52.699 52.699 52.044 0.655 RESID 47 (A): CB 19.291 19.291 19.458 -0.167 RESID 47 (A): H 7.416 7.416 7.507 -0.091 RESID 48 (T): N 109.449 109.449 116.090 -6.641 RESID 48 (T): C 174.625 174.625 174.738 -0.113 RESID 48 (T): CA 59.499 59.499 60.199 -0.700 RESID 48 (T): CB 68.913 68.913 68.363 0.550 RESID 48 (T): H 8.718 8.718 8.090 0.628 RESID 49 (P): C 176.943 176.943 178.488 -1.545 RESID 49 (P): CA 66.751 66.751 66.325 0.426 RESID 49 (P): CB 29.736 29.736 31.674 -1.938 RESID 50 (Q): N 116.424 116.424 117.303 -0.879 RESID 50 (Q): C 178.919 178.919 177.988 0.931 RESID 50 (Q): CA 59.693 59.693 59.029 0.664 RESID 50 (Q): CB 28.084 28.084 28.010 0.074 RESID 50 (Q): H 8.342 8.342 8.370 -0.028 RESID 51 (D): N 120.826 120.826 120.778 0.048 RESID 51 (D): C 178.224 178.224 179.039 -0.815 RESID 51 (D): CA 57.228 57.228 57.340 -0.112 RESID 51 (D): CB 40.617 40.617 40.474 0.143 RESID 51 (D): H 7.919 7.919 7.727 0.192 RESID 52 (L): N 120.317 120.317 119.916 0.401 RESID 52 (L): C 178.982 178.982 178.994 -0.012 RESID 52 (L): CA 57.690 57.690 58.097 -0.407 RESID 52 (L): CB 39.442 39.442 41.740 -2.298 RESID 52 (L): H 8.039 8.039 8.316 -0.277 RESID 53 (N): N 118.163 118.163 117.443 0.720 RESID 53 (N): C 178.149 178.149 177.632 0.517 RESID 53 (N): CA 56.040 56.040 56.160 -0.120 RESID 53 (N): CB 36.716 36.716 38.470 -1.754 RESID 53 (N): H 8.595 8.595 8.382 0.213 RESID 54 (T): N 120.183 120.183 118.021 2.162 RESID 54 (T): C 177.093 177.093 176.854 0.239 RESID 54 (T): CA 66.747 66.747 66.848 -0.101 RESID 54 (T): CB 67.605 67.605 68.804 -1.199 RESID 54 (T): H 8.362 8.362 8.005 0.357 RESID 55 (M): N 120.374 120.374 120.284 0.090 RESID 55 (M): C 179.477 179.477 179.390 0.087 RESID 55 (M): CA 59.922 59.922 59.548 0.374 RESID 55 (M): CB 32.091 32.091 32.537 -0.446 RESID 55 (M): H 7.905 7.905 7.984 -0.079 RESID 56 (L): N 121.034 121.034 120.987 0.047 RESID 56 (L): C 178.977 178.977 179.093 -0.116 RESID 56 (L): CA 57.690 57.690 58.167 -0.477 RESID 56 (L): CB 40.223 40.223 41.413 -1.190 RESID 56 (L): H 8.525 8.525 8.058 0.467 RESID 57 (N): N 116.447 116.447 117.481 -1.034 RESID 57 (N): C 177.102 177.102 177.340 -0.238 RESID 57 (N): CA 54.773 54.773 56.333 -1.560 RESID 57 (N): CB 37.490 37.490 38.662 -1.172 RESID 57 (N): H 8.375 8.375 8.562 -0.187 RESID 58 (T): N 111.724 111.724 114.990 -3.266 RESID 58 (T): C 174.958 174.958 175.928 -0.970 RESID 58 (T): CA 63.653 63.653 65.278 -1.625 RESID 58 (T): CB 68.986 68.986 69.143 -0.157 RESID 58 (T): H 7.483 7.483 7.831 -0.348 RESID 59 (V): N 120.153 120.153 115.101 5.052 RESID 59 (V): C 175.994 175.994 176.989 -0.995 RESID 59 (V): CA 62.564 62.564 60.509 2.055 RESID 59 (V): CB 30.523 30.523 31.796 -1.273 RESID 59 (V): H 7.307 7.307 7.512 -0.205 RESID 60 (G): N 113.309 113.309 110.671 2.638 RESID 60 (G): C 174.472 174.472 175.321 -0.849 RESID 60 (G): CA 44.892 44.892 47.260 -2.368 RESID 60 (G): H 8.197 8.197 7.562 0.635 RESID 61 (G): N 108.981 108.981 108.490 0.491 RESID 61 (G): C 173.931 173.931 175.417 -1.486 RESID 61 (G): CA 44.938 44.938 46.032 -1.095 RESID 61 (G): H 8.205 8.205 8.392 -0.187 RESID 62 (H): N 119.423 119.423 121.849 -2.426 RESID 62 (H): CA 55.375 55.375 56.651 -1.276 RESID 62 (H): CB 28.338 28.338 27.684 0.654 RESID 62 (H): H 8.249 8.249 7.837 0.412 RESID 63 (Q): N 120.112 120.112 125.017 -4.905 RESID 63 (Q): C 178.619 178.619 177.577 1.042 RESID 63 (Q): CA 60.016 60.016 59.694 0.322 RESID 63 (Q): CB 27.470 27.470 28.965 -1.495 RESID 63 (Q): H 8.312 8.312 7.960 0.352 RESID 64 (A): N 122.070 122.070 121.818 0.252 RESID 64 (A): C 180.645 180.645 179.132 1.513 RESID 64 (A): CA 54.363 54.363 54.840 -0.477 RESID 64 (A): CB 16.830 16.830 18.051 -1.221 RESID 64 (A): H 8.646 8.646 8.580 0.066 RESID 65 (A): N 122.101 122.101 121.431 0.670 RESID 65 (A): C 179.165 179.165 179.182 -0.017 RESID 65 (A): CA 54.323 54.323 54.730 -0.407 RESID 65 (A): CB 17.403 17.403 18.217 -0.814 RESID 65 (A): H 7.938 7.938 8.185 -0.247 RESID 66 (M): N 115.922 115.922 118.968 -3.046 RESID 66 (M): C 179.437 179.437 178.064 1.373 RESID 66 (M): CA 56.210 56.210 59.011 -2.801 RESID 66 (M): CB 29.680 29.680 32.583 -2.903 RESID 66 (M): H 8.328 8.328 8.506 -0.178 RESID 67 (Q): N 120.598 120.598 119.337 1.261 RESID 67 (Q): C 178.374 178.374 178.207 0.167 RESID 67 (Q): CA 58.420 58.420 59.201 -0.781 RESID 67 (Q): CB 26.882 26.882 28.818 -1.936 RESID 67 (Q): H 8.174 8.174 8.249 -0.075 RESID 68 (M): N 119.693 119.693 118.679 1.014 RESID 68 (M): C 179.669 179.669 178.926 0.743 RESID 68 (M): CA 58.406 58.406 57.750 0.656 RESID 68 (M): CB 31.717 31.717 31.893 -0.176 RESID 68 (M): H 7.557 7.557 7.736 -0.179 RESID 69 (L): N 123.248 123.248 120.044 3.204 RESID 69 (L): C 178.454 178.454 178.934 -0.480 RESID 69 (L): CA 58.521 58.521 58.020 0.501 RESID 69 (L): CB 40.712 40.712 41.157 -0.445 RESID 69 (L): H 8.287 8.287 8.483 -0.196 RESID 70 (K): N 119.528 119.528 120.208 -0.680 RESID 70 (K): C 178.891 178.891 178.746 0.145 RESID 70 (K): CA 59.369 59.369 60.229 -0.860 RESID 70 (K): CB 30.800 30.800 32.262 -1.462 RESID 70 (K): H 8.306 8.306 8.357 -0.051 RESID 71 (E): N 119.059 119.059 117.765 1.294 RESID 71 (E): C 179.464 179.464 179.350 0.114 RESID 71 (E): CA 59.103 59.103 59.169 -0.066 RESID 71 (E): CB 28.395 28.395 29.201 -0.806 RESID 71 (E): H 8.163 8.163 7.931 0.232 RESID 72 (T): N 117.976 117.976 117.616 0.360 RESID 72 (T): C 175.916 175.916 176.449 -0.533 RESID 72 (T): CA 66.907 66.907 67.307 -0.400 RESID 72 (T): CB 68.163 68.163 68.745 -0.582 RESID 72 (T): H 7.794 7.794 7.724 0.070 RESID 73 (I): N 122.293 122.293 121.366 0.927 RESID 73 (I): C 176.844 176.844 177.594 -0.750 RESID 73 (I): CA 65.347 65.347 66.053 -0.706 RESID 73 (I): CB 37.020 37.020 37.901 -0.881 RESID 73 (I): H 8.260 8.260 8.515 -0.255 RESID 74 (N): N 116.956 116.956 117.639 -0.683 RESID 74 (N): C 178.642 178.642 177.443 1.199 RESID 74 (N): CA 55.588 55.588 56.542 -0.954 RESID 74 (N): CB 37.023 37.023 38.346 -1.323 RESID 74 (N): H 8.165 8.165 8.527 -0.362 RESID 75 (E): N 122.128 122.128 120.014 2.114 RESID 75 (E): C 179.549 179.549 178.766 0.783 RESID 75 (E): CA 58.896 58.896 59.527 -0.631 RESID 75 (E): CB 28.408 28.408 29.467 -1.059 RESID 75 (E): H 7.915 7.915 7.855 0.060 RESID 76 (E): N 120.857 120.857 118.723 2.134 RESID 76 (E): C 179.419 179.419 178.458 0.961 RESID 76 (E): CA 57.647 57.647 58.329 -0.682 RESID 76 (E): CB 26.078 26.078 28.386 -2.308 RESID 76 (E): H 8.090 8.090 8.100 -0.009 RESID 77 (A): N 124.318 124.318 121.296 3.022 RESID 77 (A): C 178.886 178.886 179.582 -0.696 RESID 77 (A): CA 54.437 54.437 54.877 -0.440 RESID 77 (A): CB 16.640 16.640 17.987 -1.347 RESID 77 (A): H 8.246 8.246 7.942 0.304 RESID 78 (A): N 119.667 119.667 120.171 -0.504 RESID 78 (A): C 181.374 181.374 180.238 1.136 RESID 78 (A): CA 54.261 54.261 54.663 -0.401 RESID 78 (A): CB 16.777 16.777 18.258 -1.481 RESID 78 (A): H 7.439 7.439 7.680 -0.241 RESID 79 (E): N 121.472 121.472 119.459 2.013 RESID 79 (E): C 178.435 178.435 178.329 0.106 RESID 79 (E): CA 58.099 58.099 58.969 -0.871 RESID 79 (E): CB 28.086 28.086 29.339 -1.253 RESID 79 (E): H 7.696 7.696 7.729 -0.033 RESID 80 (W): N 121.572 121.572 122.955 -1.383 RESID 80 (W): C 179.617 179.617 177.946 1.671 RESID 80 (W): CA 61.361 61.361 60.722 0.639 RESID 80 (W): CB 28.839 28.839 29.679 -0.840 RESID 80 (W): H 8.413 8.413 8.860 -0.447 RESID 81 (D): N 120.002 120.002 118.835 1.167 RESID 81 (D): C 178.558 178.558 178.381 0.177 RESID 81 (D): CA 57.136 57.136 56.898 0.238 RESID 81 (D): CB 38.951 38.951 40.386 -1.435 RESID 81 (D): H 8.161 8.161 8.176 -0.015 RESID 82 (R): N 121.010 121.010 118.677 2.333 RESID 82 (R): C 178.218 178.218 178.675 -0.457 RESID 82 (R): CA 58.773 58.773 58.265 0.508 RESID 82 (R): CB 29.605 29.605 30.038 -0.433 RESID 82 (R): H 7.766 7.766 7.398 0.368 RESID 83 (L): N 117.107 117.107 117.654 -0.547 RESID 83 (L): C 176.303 176.303 176.763 -0.460 RESID 83 (L): CA 54.728 54.728 56.451 -1.723 RESID 83 (L): CB 41.570 41.570 42.376 -0.806 RESID 83 (L): H 7.525 7.525 7.697 -0.172 RESID 84 (H): N 117.358 117.358 115.721 1.637 RESID 84 (H): CA 52.667 52.667 52.768 -0.101 RESID 84 (H): CB 26.492 26.492 28.757 -2.265 RESID 84 (H): H 7.603 7.603 7.718 -0.115 RESID 85 (P): C 177.121 177.121 176.904 0.217 RESID 85 (P): CA 62.693 62.693 62.541 0.152 RESID 85 (P): CB 30.970 30.970 32.263 -1.293 RESID 86 (V): N 121.059 121.059 120.092 0.967 RESID 86 (V): C 176.303 176.303 175.450 0.853 RESID 86 (V): CA 61.702 61.702 62.705 -1.002 RESID 86 (V): CB 31.957 31.957 32.263 -0.305 RESID 86 (V): H 8.126 8.126 8.290 -0.164 RESID 87 (H): N 125.415 125.415 125.695 -0.280 RESID 87 (H): CA 55.425 55.425 55.672 -0.247 RESID 87 (H): CB 29.192 29.192 31.128 -1.937 RESID 87 (H): H 8.746 8.746 8.538 0.208 RESID 88 (A): N 127.648 127.648 128.281 -0.633 RESID 88 (A): C 177.480 177.480 177.917 -0.437 RESID 88 (A): CA 51.855 51.855 52.510 -0.655 RESID 88 (A): CB 18.400 18.400 19.477 -1.077 RESID 88 (A): H 8.377 8.377 8.472 -0.095 RESID 89 (G): N 109.302 109.302 109.075 0.227 RESID 89 (G): C 171.236 171.236 172.911 -1.675 RESID 89 (G): CA 43.948 43.948 44.092 -0.144 RESID 89 (G): H 7.929 7.929 8.223 -0.294 RESID 90 (P): C 176.953 176.953 176.236 0.717 RESID 90 (P): CA 62.511 62.511 62.532 -0.021 RESID 90 (P): CB 31.228 31.228 32.469 -1.241 RESID 91 (I): N 122.181 122.181 122.083 0.098 RESID 91 (I): C 175.776 175.776 176.107 -0.331 RESID 91 (I): CA 59.711 59.711 59.742 -0.031 RESID 91 (I): CB 37.679 37.679 37.870 -0.191 RESID 91 (I): H 8.239 8.239 8.197 0.042 RESID 92 (A): N 130.746 130.746 130.568 0.178 RESID 92 (A): C 175.049 175.049 176.944 -1.895 RESID 92 (A): CA 50.054 50.054 50.916 -0.862 RESID 92 (A): CB 17.059 17.059 18.505 -1.446 RESID 92 (A): H 8.260 8.260 8.358 -0.098 RESID 93 (P): C 178.165 178.165 177.170 0.995 RESID 93 (P): CA 63.580 63.580 64.467 -0.887 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.682 8.593 RESID 94 (G): C 174.269 174.269 174.019 0.250 RESID 94 (G): CA 44.895 44.895 44.956 -0.061 RESID 94 (G): H 8.610 8.610 8.132 0.478 RESID 95 (Q): N 120.052 120.052 118.502 1.550 RESID 95 (Q): C 175.195 175.195 175.127 0.068 RESID 95 (Q): CA 54.175 54.175 54.196 -0.021 RESID 95 (Q): CB 28.925 28.925 31.264 -2.339 RESID 95 (Q): H 7.785 7.785 7.888 -0.103 RESID 96 (M): N 121.572 121.572 120.248 1.324 RESID 96 (M): C 176.072 176.072 175.466 0.606 RESID 96 (M): CA 54.297 54.297 54.249 0.048 RESID 96 (M): CB 33.491 33.491 35.159 -1.668 RESID 96 (M): H 8.414 8.414 8.379 0.035 RESID 97 (R): N 123.907 123.907 126.881 -2.974 RESID 97 (R): C 174.875 174.875 175.845 -0.970 RESID 97 (R): CA 54.851 54.851 56.546 -1.695 RESID 97 (R): CB 29.102 29.102 31.461 -2.359 RESID 97 (R): H 8.664 8.664 8.580 0.084 RESID 98 (E): N 123.482 123.482 125.022 -1.540 RESID 98 (E): C 174.698 174.698 175.181 -0.483 RESID 98 (E): CA 53.830 53.830 54.872 -1.042 RESID 98 (E): CB 28.870 28.870 29.757 -0.887 RESID 98 (E): H 8.642 8.642 8.725 -0.083 RESID 99 (P): C 177.311 177.311 176.528 0.783 RESID 99 (P): CA 62.255 62.255 62.058 0.197 RESID 100 (R): N 122.208 122.208 120.599 1.609 RESID 100 (R): C 178.541 178.541 178.563 -0.022 RESID 100 (R): CA 52.801 52.801 55.200 -2.399 RESID 100 (R): CB 29.642 29.642 31.806 -2.164 RESID 100 (R): H 9.697 9.697 8.641 1.056 RESID 101 (G): N 117.170 117.170 109.269 7.901 RESID 101 (G): C 176.082 176.082 176.104 -0.022 RESID 101 (G): CA 48.020 48.020 47.401 0.619 RESID 101 (G): H 11.573 11.573 9.246 2.327 RESID 102 (S): N 115.094 115.094 115.566 -0.472 RESID 102 (S): C 176.937 176.937 175.823 1.114 RESID 102 (S): CA 60.434 60.434 61.150 -0.716 RESID 102 (S): CB 61.273 61.273 62.282 -1.009 RESID 102 (S): H 9.196 9.196 8.431 0.765 RESID 103 (D): N 123.328 123.328 123.795 -0.467 RESID 103 (D): C 179.792 179.792 178.076 1.716 RESID 103 (D): CA 56.436 56.436 57.047 -0.612 RESID 103 (D): CB 40.620 40.620 40.391 0.229 RESID 103 (D): H 7.310 7.310 7.363 -0.053 RESID 104 (I): N 126.102 126.102 119.040 7.062 RESID 104 (I): C 172.720 172.720 176.524 -3.804 RESID 104 (I): CA 65.307 65.307 64.016 1.290 RESID 104 (I): CB 35.733 35.733 37.453 -1.720 RESID 104 (I): H 7.372 7.372 7.466 -0.094 RESID 105 (A): N 112.554 112.554 118.259 -5.705 RESID 105 (A): C 177.247 177.247 177.576 -0.329 RESID 105 (A): CA 50.100 50.100 51.641 -1.541 RESID 105 (A): CB 17.583 17.583 19.134 -1.551 RESID 105 (A): H 6.904 6.904 7.559 -0.655 RESID 106 (G): N 102.538 102.538 106.870 -4.332 RESID 106 (G): C 173.806 173.806 175.578 -1.772 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.269 -0.371 RESID 107 (T): N 113.544 113.544 114.904 -1.360 RESID 107 (T): C 177.016 177.016 175.794 1.222 RESID 107 (T): CA 63.516 63.516 64.995 -1.479 RESID 107 (T): CB 68.163 68.163 68.911 -0.748 RESID 107 (T): H 8.163 8.163 7.933 0.230 RESID 108 (T): N 106.573 106.573 111.993 -5.420 RESID 108 (T): C 173.268 173.268 173.978 -0.710 RESID 108 (T): CA 60.605 60.605 61.751 -1.146 RESID 108 (T): CB 68.841 68.841 69.751 -0.910 RESID 108 (T): H 7.075 7.075 7.598 -0.523 RESID 109 (S): N 112.536 112.536 116.147 -3.611 RESID 109 (S): C 174.094 174.094 173.184 0.910 RESID 109 (S): CA 53.701 53.701 57.292 -3.591 RESID 109 (S): CB 65.895 65.895 64.691 1.204 RESID 109 (S): H 7.060 7.060 7.921 -0.861 RESID 110 (T): N 113.004 113.004 116.828 -3.824 RESID 110 (T): C 175.876 175.876 175.448 0.428 RESID 110 (T): CA 59.162 59.162 61.645 -2.482 RESID 110 (T): CB 70.769 70.769 70.223 0.546 RESID 110 (T): H 8.787 8.787 8.332 0.455 RESID 111 (L): N 122.967 122.967 125.703 -2.736 RESID 111 (L): C 178.174 178.174 178.163 0.011 RESID 111 (L): CA 56.860 56.860 58.238 -1.378 RESID 111 (L): CB 39.984 39.984 41.516 -1.532 RESID 111 (L): H 8.741 8.741 8.602 0.139 RESID 112 (Q): N 116.024 116.024 117.829 -1.805 RESID 112 (Q): C 179.694 179.694 177.922 1.772 RESID 112 (Q): CA 59.104 59.104 59.688 -0.584 RESID 112 (Q): CB 26.831 26.831 27.740 -0.909 RESID 112 (Q): H 8.081 8.081 8.726 -0.645 RESID 113 (E): N 121.141 121.141 118.654 2.487 RESID 113 (E): C 177.759 177.759 179.053 -1.294 RESID 113 (E): CA 58.358 58.358 59.349 -0.991 RESID 113 (E): CB 28.283 28.283 28.678 -0.395 RESID 113 (E): H 7.593 7.593 8.475 -0.882 RESID 114 (Q): N 118.198 118.198 119.600 -1.402 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.376 0.207 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.201 -0.268 RESID 115 (I): N 118.448 118.448 120.040 -1.592 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.155 65.155 64.964 0.191 RESID 115 (I): CB 37.279 37.279 37.734 -0.455 RESID 115 (I): H 8.568 8.568 8.640 -0.072 RESID 116 (G): N 111.302 111.302 107.981 3.321 RESID 116 (G): C 176.050 176.050 176.782 -0.732 RESID 116 (G): CA 46.771 46.771 46.914 -0.143 RESID 116 (G): H 8.091 8.091 8.216 -0.125 RESID 117 (W): N 121.876 121.876 123.469 -1.593 RESID 117 (W): C 178.942 178.942 178.245 0.697 RESID 117 (W): CA 61.621 61.621 59.701 1.920 RESID 117 (W): CB 26.857 26.857 29.311 -2.454 RESID 117 (W): H 8.199 8.199 8.049 0.150 RESID 118 (M): N 116.528 116.528 117.688 -1.160 RESID 118 (M): C 177.384 177.384 177.266 0.118 RESID 118 (M): CA 59.275 59.275 58.842 0.433 RESID 118 (M): CB 33.959 33.959 33.052 0.907 RESID 118 (M): H 8.442 8.442 8.354 0.088 RESID 119 (T): N 105.036 105.036 109.328 -4.292 RESID 119 (T): C 173.698 173.698 174.465 -0.767 RESID 119 (T): CA 60.667 60.667 61.484 -0.817 RESID 119 (T): CB 69.513 69.513 69.641 -0.128 RESID 119 (T): H 7.840 7.840 7.844 -0.004 RESID 120 (H): N 123.828 123.828 123.698 0.130 RESID 120 (H): CA 56.865 56.865 57.201 -0.336 RESID 120 (H): CB 28.064 28.064 31.156 -3.092 RESID 120 (H): H 7.160 7.160 7.749 -0.589 RESID 121 (N): N 119.862 119.862 120.622 -0.760 RESID 121 (N): C 172.676 172.676 174.017 -1.341 RESID 121 (N): CA 48.832 48.832 51.319 -2.487 RESID 121 (N): CB 39.097 39.097 38.447 0.650 RESID 121 (N): H 7.310 7.310 8.011 -0.701 RESID 123 (P): C 177.534 177.534 176.228 1.306 RESID 123 (P): CA 63.741 63.741 63.197 0.544 RESID 123 (P): CB 31.775 31.775 32.208 -0.433 RESID 124 (I): N 122.925 122.925 122.357 0.568 RESID 124 (I): C 176.283 176.283 174.702 1.581 RESID 124 (I): CA 58.730 58.730 58.033 0.697 RESID 124 (I): CB 37.233 37.233 38.384 -1.151 RESID 124 (I): H 8.174 8.174 8.553 -0.379 RESID 125 (P): C 176.868 176.868 176.958 -0.090 RESID 125 (P): CA 62.385 62.385 62.003 0.382 RESID 125 (P): CB 27.782 27.782 30.038 -2.256 RESID 126 (V): N 116.272 116.272 119.082 -2.810 RESID 126 (V): C 176.584 176.584 177.223 -0.639 RESID 126 (V): CA 65.369 65.369 65.556 -0.187 RESID 126 (V): CB 29.835 29.835 30.663 -0.828 RESID 126 (V): H 8.968 8.968 8.046 0.922 RESID 127 (G): N 106.453 106.453 108.301 -1.848 RESID 127 (G): C 174.703 174.703 175.638 -0.935 RESID 127 (G): CA 46.759 46.759 47.254 -0.495 RESID 127 (G): H 7.649 7.649 8.358 -0.709 RESID 128 (E): N 121.659 121.659 122.048 -0.389 RESID 128 (E): C 179.564 179.564 178.794 0.770 RESID 128 (E): CA 57.803 57.803 58.976 -1.173 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.574 -0.083 RESID 129 (I): N 121.519 121.519 120.078 1.441 RESID 129 (I): C 176.160 176.160 177.312 -1.152 RESID 129 (I): CA 64.796 64.796 64.954 -0.158 RESID 129 (I): CB 37.048 37.048 37.571 -0.523 RESID 129 (I): H 7.994 7.994 7.935 0.059 RESID 130 (Y): N 117.160 117.160 119.471 -2.311 RESID 130 (Y): C 178.253 178.253 177.088 1.165 RESID 130 (Y): CA 55.169 55.169 59.837 -4.668 RESID 130 (Y): CB 35.832 35.832 37.797 -1.965 RESID 130 (Y): H 7.161 7.161 7.636 -0.475 RESID 131 (K): N 116.788 116.788 119.507 -2.719 RESID 131 (K): C 177.725 177.725 178.566 -0.841 RESID 131 (K): CA 59.987 59.987 59.768 0.219 RESID 131 (K): CB 31.065 31.065 32.158 -1.093 RESID 131 (K): H 7.892 7.892 7.817 0.075 RESID 132 (R): N 118.026 118.026 119.634 -1.608 RESID 132 (R): C 179.174 179.174 178.737 0.437 RESID 132 (R): CA 59.443 59.443 59.557 -0.114 RESID 132 (R): CB 28.352 28.352 30.017 -1.665 RESID 132 (R): H 7.443 7.443 7.772 -0.329 RESID 133 (W): N 122.221 122.221 118.573 3.648 RESID 133 (W): C 178.412 178.412 178.956 -0.544 RESID 133 (W): CA 57.964 57.964 58.847 -0.883 RESID 133 (W): CB 28.473 28.473 28.601 -0.128 RESID 133 (W): H 7.838 7.838 7.546 0.292 RESID 134 (I): N 119.651 119.651 120.006 -0.355 RESID 134 (I): C 178.206 178.206 178.268 -0.062 RESID 134 (I): CA 64.967 64.967 65.784 -0.817 RESID 134 (I): CB 36.899 36.899 37.464 -0.565 RESID 134 (I): H 8.356 8.356 7.910 0.446 RESID 135 (I): N 121.563 121.563 120.025 1.538 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.746 65.746 65.374 0.372 RESID 135 (I): CB 36.587 36.587 37.693 -1.106 RESID 135 (I): H 8.721 8.721 8.128 0.593 RESID 136 (L): N 122.910 122.910 120.918 1.992 RESID 136 (L): C 180.667 180.667 178.841 1.826 RESID 136 (L): CA 58.362 58.362 58.041 0.320 RESID 136 (L): CB 40.278 40.278 41.376 -1.097 RESID 136 (L): H 8.195 8.195 8.216 -0.021 RESID 137 (G): N 108.300 108.300 106.774 1.526 RESID 137 (G): C 175.559 175.559 176.142 -0.583 RESID 137 (G): CA 47.114 47.114 47.161 -0.047 RESID 137 (G): H 8.104 8.104 7.996 0.108 RESID 138 (L): N 123.101 123.101 122.563 0.538 RESID 138 (L): C 178.850 178.850 178.668 0.182 RESID 138 (L): CA 57.568 57.568 57.772 -0.204 RESID 138 (L): CB 40.986 40.986 41.602 -0.616 RESID 138 (L): H 9.333 9.333 8.336 0.997 RESID 139 (N): N 117.852 117.852 117.657 0.195 RESID 139 (N): C 177.742 177.742 177.376 0.366 RESID 139 (N): CA 56.533 56.533 56.525 0.008 RESID 139 (N): CB 38.540 38.540 38.356 0.184 RESID 139 (N): H 8.600 8.600 8.326 0.274 RESID 140 (K): N 119.693 119.693 120.566 -0.873 RESID 140 (K): C 178.941 178.941 179.059 -0.118 RESID 140 (K): CA 59.532 59.532 58.474 1.058 RESID 140 (K): CB 31.590 31.590 31.988 -0.398 RESID 140 (K): H 7.498 7.498 7.568 -0.070 RESID 141 (I): N 120.496 120.496 120.505 -0.009 RESID 141 (I): C 178.242 178.242 177.593 0.649 RESID 141 (I): CA 64.715 64.715 65.598 -0.883 RESID 141 (I): CB 37.361 37.361 38.128 -0.767 RESID 141 (I): H 7.830 7.830 7.858 -0.028 RESID 142 (V): N 118.907 118.907 121.096 -2.189 RESID 142 (V): C 178.837 178.837 177.943 0.894 RESID 142 (V): CA 65.073 65.073 66.070 -0.997 RESID 142 (V): CB 30.815 30.815 32.058 -1.243 RESID 142 (V): H 8.405 8.405 8.267 0.138 RESID 143 (R): N 118.053 118.053 118.790 -0.737 RESID 143 (R): C 177.905 177.905 178.208 -0.303 RESID 143 (R): CA 57.985 57.985 58.906 -0.921 RESID 143 (R): CB 29.022 29.022 30.442 -1.420 RESID 143 (R): H 7.497 7.497 8.146 -0.649 RESID 144 (M): N 117.938 117.938 118.969 -1.031 RESID 144 (M): C 177.038 177.038 176.628 0.410 RESID 144 (M): CA 57.002 57.002 58.263 -1.261 RESID 144 (M): CB 31.937 31.937 33.684 -1.747 RESID 144 (M): H 7.794 7.794 7.647 0.147 RESID 145 (Y): N 117.996 117.996 119.483 -1.487 RESID 145 (Y): C 175.823 175.823 174.799 1.024 RESID 145 (Y): CA 58.392 58.392 59.789 -1.397 RESID 145 (Y): CB 38.055 38.055 35.866 2.189 RESID 145 (Y): H 7.957 7.957 8.071 -0.114 RESID 146 (S): N 117.703 117.703 118.136 -0.433 RESID 146 (S): CA 55.843 55.843 58.797 -2.954 RESID 146 (S): CB 62.819 62.819 63.099 -0.280 RESID 146 (S): H 7.816 7.816 8.142 -0.326 RESID 147 (P): C 177.307 177.307 175.628 1.679 RESID 147 (P): CA 62.982 62.982 63.472 -0.490 RESID 147 (P): CB 31.105 31.105 32.175 -1.071 RESID 148 (T): N 114.189 114.189 114.766 -0.577 RESID 148 (T): C 174.384 174.384 172.954 1.430 RESID 148 (T): CA 61.754 61.754 60.773 0.981 RESID 148 (T): CB 69.126 69.126 70.338 -1.212 RESID 148 (T): H 8.243 8.243 7.724 0.519 RESID 149 (S): N 118.039 118.039 120.679 -2.640 RESID 149 (S): C 176.049 176.049 172.811 3.238 RESID 149 (S): CA 57.084 57.084 58.610 -1.526 RESID 149 (S): CB 63.773 63.773 63.284 0.489 RESID 149 (S): H 8.209 8.209 8.531 -0.322 RESID 150 (I): N 123.218 123.218 120.332 2.886 RESID 150 (I): C 175.838 175.838 176.166 -0.328 RESID 150 (I): CA 61.409 61.409 61.041 0.368 RESID 150 (I): CB 37.304 37.304 38.241 -0.937 RESID 150 (I): H 8.462 8.462 7.707 0.755 RESID 151 (L): N 120.025 120.025 123.670 -3.645 RESID 151 (L): C 177.716 177.716 176.564 1.152 RESID 151 (L): CA 56.064 56.064 57.699 -1.635 RESID 151 (L): CB 40.557 40.557 41.672 -1.115 RESID 151 (L): H 7.571 7.571 8.065 -0.494 RESID 152 (D): N 116.908 116.908 115.355 1.553 RESID 152 (D): C 175.895 175.895 175.627 0.268 RESID 152 (D): CA 53.746 53.746 53.226 0.520 RESID 152 (D): CB 41.286 41.286 40.113 1.173 RESID 152 (D): H 7.630 7.630 8.569 -0.939 RESID 153 (I): N 122.319 122.319 123.910 -1.591 RESID 153 (I): C 173.853 173.853 174.856 -1.003 RESID 153 (I): CA 59.638 59.638 60.877 -1.239 RESID 153 (I): CB 34.747 34.747 35.838 -1.091 RESID 153 (I): H 7.403 7.403 7.361 0.042 RESID 154 (R): N 124.387 124.387 126.078 -1.691 RESID 154 (R): C 175.827 175.827 175.122 0.705 RESID 154 (R): CA 53.765 53.765 53.953 -0.188 RESID 154 (R): CB 31.680 31.680 32.710 -1.030 RESID 154 (R): H 8.139 8.139 7.893 0.246 RESID 155 (Q): N 127.249 127.249 125.500 1.749 RESID 155 (Q): C 177.138 177.138 176.288 0.850 RESID 155 (Q): CA 55.402 55.402 56.200 -0.798 RESID 155 (Q): CB 26.369 26.369 29.034 -2.665 RESID 155 (Q): H 7.672 7.672 7.675 -0.003 RESID 156 (G): N 116.938 116.938 113.549 3.389 RESID 156 (G): C 173.487 173.487 174.873 -1.386 RESID 156 (G): CA 44.636 44.636 43.379 1.257 RESID 156 (G): H 9.758 9.758 8.934 0.824 RESID 157 (P): C 177.032 177.032 177.429 -0.397 RESID 157 (P): CA 65.230 65.230 64.689 0.541 RESID 157 (P): CB 29.734 29.734 32.124 -2.390 RESID 158 (K): N 115.461 115.461 116.927 -1.466 RESID 158 (K): C 175.647 175.647 175.661 -0.014 RESID 158 (K): CA 53.583 53.583 55.083 -1.500 RESID 158 (K): CB 31.253 31.253 33.030 -1.777 RESID 158 (K): H 8.450 8.450 8.042 0.408 RESID 159 (E): N 126.095 126.095 121.170 4.925 RESID 159 (E): C 174.613 174.613 174.914 -0.301 RESID 159 (E): CA 53.043 53.043 53.595 -0.552 RESID 159 (E): CB 30.960 30.960 30.388 0.572 RESID 159 (E): H 6.953 6.953 7.601 -0.648 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.223 -0.242 RESID 160 (P): CB 31.564 31.564 32.136 -0.572 RESID 161 (F): N 128.287 128.287 124.861 3.426 RESID 161 (F): C 176.802 176.802 176.923 -0.121 RESID 161 (F): CA 62.535 62.535 62.385 0.150 RESID 161 (F): CB 38.448 38.448 39.751 -1.303 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.359 -1.347 RESID 162 (R): C 177.306 177.306 177.833 -0.527 RESID 162 (R): CA 59.309 59.309 59.077 0.232 RESID 162 (R): CB 28.973 28.973 29.000 -0.027 RESID 162 (R): H 8.971 8.971 8.284 0.687 RESID 163 (D): N 119.311 119.311 120.358 -1.047 RESID 163 (D): C 178.200 178.200 177.676 0.524 RESID 163 (D): CA 56.674 56.674 56.547 0.127 RESID 163 (D): CB 39.404 39.404 40.758 -1.354 RESID 163 (D): H 6.904 6.904 7.738 -0.834 RESID 164 (Y): N 124.751 124.751 121.837 2.914 RESID 164 (Y): C 175.827 175.827 177.619 -1.792 RESID 164 (Y): CA 59.022 59.022 60.870 -1.848 RESID 164 (Y): CB 37.334 37.334 38.211 -0.877 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.900 1.551 RESID 165 (V): C 177.809 177.809 177.710 0.099 RESID 165 (V): CA 65.890 65.890 66.809 -0.919 RESID 165 (V): CB 30.516 30.516 31.094 -0.578 RESID 165 (V): H 8.199 8.199 7.978 0.221 RESID 166 (D): N 117.911 117.911 119.449 -1.538 RESID 166 (D): C 178.810 178.810 178.602 0.208 RESID 166 (D): CA 57.211 57.211 57.397 -0.186 RESID 166 (D): CB 40.419 40.419 40.594 -0.175 RESID 166 (D): H 7.436 7.436 7.766 -0.330 RESID 167 (R): N 119.417 119.417 119.480 -0.063 RESID 167 (R): C 178.956 178.956 178.686 0.270 RESID 167 (R): CA 59.500 59.500 58.954 0.546 RESID 167 (R): CB 29.748 29.748 29.798 -0.050 RESID 167 (R): H 7.846 7.846 7.928 -0.082 RESID 168 (F): N 124.802 124.802 121.457 3.345 RESID 168 (F): C 177.173 177.173 177.040 0.133 RESID 168 (F): CA 61.738 61.738 61.918 -0.180 RESID 168 (F): CB 38.397 38.397 38.764 -0.367 RESID 168 (F): H 8.937 8.937 8.571 0.366 RESID 169 (Y): N 116.773 116.773 119.533 -2.760 RESID 169 (Y): C 178.933 178.933 177.337 1.596 RESID 169 (Y): CA 62.795 62.795 61.817 0.978 RESID 169 (Y): CB 36.463 36.463 38.609 -2.146 RESID 169 (Y): H 8.588 8.588 8.714 -0.126 RESID 170 (K): N 121.137 121.137 119.643 1.494 RESID 170 (K): C 179.460 179.460 178.978 0.482 RESID 170 (K): CA 59.469 59.469 59.863 -0.394 RESID 170 (K): CB 31.416 31.416 32.311 -0.895 RESID 170 (K): H 8.188 8.188 8.353 -0.165 RESID 171 (T): N 117.164 117.164 116.370 0.794 RESID 171 (T): C 175.757 175.757 176.551 -0.794 RESID 171 (T): CA 65.985 65.985 66.267 -0.282 RESID 171 (T): CB 67.866 67.866 68.690 -0.824 RESID 171 (T): H 7.593 7.593 7.861 -0.268 RESID 172 (L): N 122.652 122.652 122.405 0.247 RESID 172 (L): C 178.272 178.272 177.841 0.431 RESID 172 (L): CA 57.093 57.093 57.647 -0.554 RESID 172 (L): CB 41.061 41.061 41.416 -0.354 RESID 172 (L): H 7.822 7.822 8.069 -0.247 RESID 173 (R): N 116.836 116.836 117.829 -0.993 RESID 173 (R): C 177.861 177.861 177.679 0.182 RESID 173 (R): CA 57.454 57.454 58.061 -0.607 RESID 173 (R): CB 28.836 28.836 29.591 -0.755 RESID 173 (R): H 7.868 7.868 7.917 -0.049 RESID 174 (A): N 122.072 122.072 118.870 3.202 RESID 174 (A): C 178.754 178.754 177.291 1.463 RESID 174 (A): CA 53.140 53.140 52.289 0.851 RESID 174 (A): CB 17.696 17.696 19.122 -1.426 RESID 174 (A): H 7.502 7.502 7.242 0.260 RESID 175 (E): N 118.608 118.608 119.466 -0.858 RESID 175 (E): CA 56.862 56.862 55.529 1.333 RESID 175 (E): CB 29.061 29.061 30.553 -1.492 RESID 175 (E): H 7.891 7.891 7.355 0.536 RESID 176 (Q): C 176.010 176.010 174.582 1.428 RESID 176 (Q): CA 55.871 55.871 54.600 1.271 RESID 176 (Q): CB 27.612 27.612 26.866 0.746 RESID 177 (A): N 123.211 123.211 125.559 -2.348 RESID 177 (A): C 177.935 177.935 175.733 2.202 RESID 177 (A): CA 52.492 52.492 50.688 1.804 RESID 177 (A): CB 18.267 18.267 21.521 -3.254 RESID 177 (A): H 7.910 7.910 7.825 0.085 RESID 178 (S): N 114.405 114.405 114.683 -0.278 RESID 178 (S): C 174.829 174.829 176.221 -1.392 RESID 178 (S): CA 57.818 57.818 58.044 -0.226 RESID 178 (S): CB 63.324 63.324 64.529 -1.205 RESID 178 (S): H 8.050 8.050 8.621 -0.571 RESID 179 (Q): N 121.601 121.601 123.577 -1.976 RESID 179 (Q): CA 56.477 56.477 59.719 -3.242 RESID 179 (Q): CB 28.612 28.612 28.689 -0.077 RESID 179 (Q): H 8.387 8.387 8.923 -0.536 RESID 182 (K): C 177.038 177.038 178.833 -1.795 RESID 183 (N): N 119.440 119.440 118.953 0.487 RESID 183 (N): C 175.535 175.535 177.120 -1.585 RESID 183 (N): CA 53.510 53.510 56.091 -2.581 RESID 183 (N): CB 38.063 38.063 38.312 -0.249 RESID 183 (N): H 8.361 8.361 8.345 0.016 RESID 184 (A): N 123.874 123.874 122.164 1.710 RESID 184 (A): C 178.395 178.395 179.486 -1.091 RESID 184 (A): CA 53.252 53.252 55.123 -1.871 RESID 184 (A): CB 18.013 18.013 18.342 -0.329 RESID 184 (A): H 8.113 8.113 7.670 0.443 RESID 185 (A): N 122.374 122.374 121.279 1.095 RESID 185 (A): C 179.011 179.011 179.411 -0.400 RESID 185 (A): CA 52.991 52.991 55.608 -2.617 RESID 185 (A): CB 17.509 17.509 18.466 -0.957 RESID 185 (A): H 8.228 8.228 7.885 0.343 RESID 186 (T): N 114.868 114.868 111.408 3.460 RESID 186 (T): C 175.524 175.524 176.608 -1.084 RESID 186 (T): CA 64.805 64.805 65.927 -1.122 RESID 186 (T): CB 68.599 68.599 68.834 -0.235 RESID 186 (T): H 8.065 8.065 8.033 0.032 RESID 187 (E): N 120.429 120.429 121.103 -0.674 RESID 187 (E): C 177.966 177.966 177.782 0.184 RESID 187 (E): CA 59.121 59.121 58.625 0.496 RESID 187 (E): CB 28.388 28.388 30.306 -1.918 RESID 187 (E): H 8.501 8.501 8.176 0.325 RESID 188 (T): N 113.138 113.138 110.022 3.116 RESID 188 (T): C 176.432 176.432 175.885 0.547 RESID 188 (T): CA 64.518 64.518 63.378 1.140 RESID 188 (T): CB 68.412 68.412 70.477 -2.065 RESID 188 (T): H 7.655 7.655 8.200 -0.545 RESID 189 (L): N 123.675 123.675 124.859 -1.184 RESID 189 (L): C 177.464 177.464 177.718 -0.254 RESID 189 (L): CA 57.020 57.020 57.947 -0.927 RESID 189 (L): CB 41.061 41.061 41.759 -0.698 RESID 189 (L): H 7.774 7.774 7.794 -0.020 RESID 190 (L): N 119.986 119.986 119.349 0.637 RESID 190 (L): C 180.380 180.380 177.885 2.495 RESID 190 (L): CA 57.020 57.020 57.343 -0.323 RESID 190 (L): CB 40.622 40.622 41.251 -0.629 RESID 190 (L): H 7.555 7.555 7.645 -0.090 RESID 191 (V): N 117.204 117.204 114.652 2.552 RESID 191 (V): C 177.419 177.419 178.821 -1.402 RESID 191 (V): CA 65.633 65.633 65.390 0.243 RESID 191 (V): CB 30.956 30.956 31.710 -0.754 RESID 191 (V): H 7.362 7.362 7.451 -0.089 RESID 192 (Q): N 117.410 117.410 121.348 -3.938 RESID 192 (Q): C 177.688 177.688 177.703 -0.015 RESID 192 (Q): CA 58.390 58.390 58.568 -0.178 RESID 192 (Q): CB 27.993 27.993 28.631 -0.638 RESID 192 (Q): H 7.833 7.833 8.576 -0.743 RESID 193 (N): N 115.828 115.828 115.244 0.584 RESID 193 (N): C 174.885 174.885 173.967 0.918 RESID 193 (N): CA 52.412 52.412 52.783 -0.371 RESID 193 (N): CB 37.762 37.762 39.192 -1.430 RESID 193 (N): H 7.754 7.754 8.440 -0.686 RESID 194 (A): N 124.973 124.973 122.572 2.401 RESID 194 (A): C 175.707 175.707 176.809 -1.102 RESID 194 (A): CA 51.299 51.299 51.937 -0.638 RESID 194 (A): CB 17.899 17.899 19.641 -1.742 RESID 194 (A): H 7.223 7.223 7.468 -0.245 RESID 195 (N): N 119.681 119.681 119.700 -0.019 RESID 195 (N): C 172.979 172.979 175.365 -2.386 RESID 195 (N): CA 50.977 50.977 52.194 -1.217 RESID 195 (N): CB 34.826 34.826 37.620 -2.795 RESID 195 (N): H 8.998 8.998 8.202 0.796 RESID 196 (P): C 178.957 178.957 178.178 0.779 RESID 196 (P): CA 66.313 66.313 66.043 0.270 RESID 196 (P): CB 31.188 31.188 31.800 -0.612 RESID 197 (D): N 115.972 115.972 116.319 -0.347 RESID 197 (D): C 179.114 179.114 178.296 0.818 RESID 197 (D): CA 56.882 56.882 56.296 0.586 RESID 197 (D): CB 40.323 40.323 40.735 -0.412 RESID 197 (D): H 7.626 7.626 9.100 -1.474 RESID 198 (C): N 116.920 116.920 120.042 -3.122 RESID 198 (C): C 176.548 176.548 176.003 0.545 RESID 198 (C): CA 63.112 63.112 61.552 1.560 RESID 198 (C): CB 27.065 27.065 27.717 -0.652 RESID 198 (C): H 8.484 8.484 8.081 0.403 RESID 199 (K): N 122.047 122.047 121.159 0.888 RESID 199 (K): C 178.115 178.115 178.576 -0.461 RESID 199 (K): CA 60.964 60.964 60.109 0.855 RESID 199 (K): CB 31.374 31.374 32.385 -1.011 RESID 199 (K): H 9.403 9.403 8.598 0.805 RESID 200 (T): N 113.368 113.368 112.645 0.723 RESID 200 (T): C 176.421 176.421 176.561 -0.140 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.413 -0.108 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.434 -1.262 RESID 202 (L): C 180.658 180.658 178.974 1.684 RESID 202 (L): CA 57.088 57.088 57.717 -0.629 RESID 202 (L): CB 40.987 40.987 41.436 -0.449 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.417 0.947 RESID 203 (K): C 178.347 178.347 177.106 1.241 RESID 203 (K): CA 58.297 58.297 57.907 0.390 RESID 203 (K): CB 30.704 30.704 32.574 -1.870 RESID 203 (K): H 8.407 8.407 8.456 -0.049 RESID 204 (A): N 120.509 120.509 121.029 -0.520 RESID 204 (A): C 178.811 178.811 177.607 1.204 RESID 204 (A): CA 52.929 52.929 51.779 1.150 RESID 204 (A): CB 17.493 17.493 19.325 -1.832 RESID 204 (A): H 7.076 7.076 7.421 -0.345 RESID 205 (L): N 118.566 118.566 120.263 -1.697 RESID 205 (L): C 178.468 178.468 177.488 0.980 RESID 205 (L): CA 55.890 55.890 54.116 1.774 RESID 205 (L): CB 41.396 41.396 42.806 -1.410 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.535 -2.558 RESID 206 (G): C 171.732 171.732 175.020 -3.288 RESID 206 (G): CA 43.912 43.912 44.319 -0.407 RESID 206 (G): H 7.392 7.392 8.388 -0.996 RESID 207 (P): C 178.103 178.103 177.597 0.506 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.984 3.006 RESID 208 (G): C 174.548 174.548 173.582 0.966 RESID 208 (G): CA 44.911 44.911 44.449 0.462 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 124.924 -1.253 RESID 209 (A): C 177.737 177.737 177.465 0.272 RESID 209 (A): CA 52.003 52.003 52.458 -0.455 RESID 209 (A): CB 18.649 18.649 19.465 -0.816 RESID 209 (A): H 7.060 7.060 7.811 -0.751 RESID 210 (T): N 113.573 113.573 118.787 -5.214 RESID 210 (T): C 175.876 175.876 175.923 -0.047 RESID 210 (T): CA 59.969 59.969 61.241 -1.272 RESID 210 (T): CB 70.921 70.921 70.072 0.849 RESID 210 (T): H 8.509 8.509 7.836 0.673 RESID 211 (L): N 122.818 122.818 125.758 -2.940 RESID 211 (L): C 179.156 179.156 178.355 0.801 RESID 211 (L): CA 57.717 57.717 58.370 -0.653 RESID 211 (L): CB 40.094 40.094 41.524 -1.430 RESID 211 (L): H 8.808 8.808 8.734 0.074 RESID 212 (E): N 117.954 117.954 118.411 -0.457 RESID 212 (E): C 179.562 179.562 178.999 0.563 RESID 212 (E): CA 59.912 59.912 60.107 -0.195 RESID 212 (E): CB 28.175 28.175 28.849 -0.674 RESID 212 (E): H 8.486 8.486 8.949 -0.463 RESID 213 (E): N 120.923 120.923 119.123 1.800 RESID 213 (E): C 180.145 180.145 179.219 0.926 RESID 213 (E): CA 59.008 59.008 59.338 -0.330 RESID 213 (E): CB 28.702 28.702 29.332 -0.630 RESID 213 (E): H 7.686 7.686 7.448 0.238 RESID 214 (M): N 120.367 120.367 119.092 1.275 RESID 214 (M): C 177.479 177.479 178.418 -0.939 RESID 214 (M): CA 59.799 59.799 59.765 0.034 RESID 214 (M): CB 32.189 32.189 32.689 -0.500 RESID 214 (M): H 8.438 8.438 8.445 -0.007 RESID 215 (M): N 117.265 117.265 119.325 -2.060 RESID 215 (M): C 179.727 179.727 178.171 1.556 RESID 215 (M): CA 58.940 58.940 58.546 0.394 RESID 215 (M): CB 31.807 31.807 32.098 -0.291 RESID 215 (M): H 8.680 8.680 8.405 0.275 RESID 216 (T): N 117.065 117.065 115.245 1.820 RESID 216 (T): C 176.723 176.723 177.247 -0.524 RESID 216 (T): CA 66.075 66.075 66.686 -0.611 RESID 216 (T): CB 68.120 68.120 68.663 -0.543 RESID 216 (T): H 8.238 8.238 8.007 0.231 RESID 217 (A): N 123.284 123.284 124.564 -1.280 RESID 217 (A): C 179.598 179.598 178.606 0.992 RESID 217 (A): CA 54.428 54.428 54.437 -0.009 RESID 217 (A): CB 18.026 18.026 18.530 -0.505 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.309 -4.991 RESID 218 (C): C 175.569 175.569 174.059 1.510 RESID 218 (C): CA 59.945 59.945 57.881 2.064 RESID 218 (C): CB 27.627 27.627 28.194 -0.567 RESID 218 (C): H 7.318 7.318 7.663 -0.345 RESID 219 (Q): N 122.549 122.549 121.563 0.986 RESID 219 (Q): C 176.515 176.515 176.304 0.211 RESID 219 (Q): CA 57.863 57.863 57.313 0.550 RESID 219 (Q): CB 27.685 27.685 28.911 -1.226 RESID 219 (Q): H 7.437 7.437 7.431 0.006 RESID 220 (G): N 110.115 110.115 113.984 -3.869 RESID 220 (G): C 174.546 174.546 174.036 0.510 RESID 220 (G): CA 44.931 44.931 45.425 -0.494 RESID 220 (G): H 8.555 8.555 8.701 -0.146 N HA C CA CB H RESID 3 (V): -0.386 ----- -0.289 -1.831 -2.163 -0.108 RESID 4 (Q): 0.727 ----- 1.016 0.142 -0.819 -0.258 RESID 5 (N): 0.986 ----- 0.024 -3.442 -0.924 0.034 RESID 6 (L): -2.862 ----- 1.397 -0.261 -1.431 -0.467 RESID 7 (Q): -1.602 ----- -0.100 0.320 -0.362 -0.450 RESID 8 (G): 0.715 ----- 0.226 -0.062 ----- 0.472 RESID 9 (Q): 1.036 ----- -0.327 -1.203 -0.671 -0.183 RESID 10 (M): -1.531 ----- -0.057 -0.652 -0.691 -0.213 RESID 11 (V): -3.628 ----- -0.052 0.288 -1.634 0.047 RESID 12 (H): -1.282 ----- ----- 0.757 0.930 0.139 RESID 13 (Q): -0.895 ----- -0.007 -0.441 0.603 0.164 RESID 14 (A): -2.939 ----- 0.121 -0.541 -1.583 -0.099 RESID 15 (I): -0.344 ----- -1.860 -0.249 -0.678 -0.263 RESID 16 (S): 1.226 ----- -0.006 -0.865 -1.182 -0.024 RESID 17 (P): ----- ----- 0.571 -0.389 -0.709 ----- RESID 18 (R): -0.069 ----- 0.708 -0.143 -0.654 0.253 RESID 19 (T): 1.174 ----- -0.762 -1.140 -0.723 0.226 RESID 20 (L): 0.036 ----- -0.282 -0.773 -1.269 -0.456 RESID 21 (N): -1.276 ----- -0.109 -0.911 -0.546 0.181 RESID 22 (A): -1.219 ----- ----- -0.688 -0.718 -0.341 RESID 23 (W): ----- ----- -2.208 -2.089 -0.546 ----- RESID 24 (V): 0.069 ----- 0.424 0.020 -0.548 0.087 RESID 25 (K): -3.458 ----- 0.049 -1.034 -1.535 0.176 RESID 26 (V): ----- ----- -0.355 -1.184 ----- ----- RESID 27 (V): 1.646 ----- 1.247 -0.841 -0.916 -0.146 RESID 28 (E): 1.016 ----- -0.632 -0.500 -0.542 0.601 RESID 29 (E): -2.141 ----- -0.362 -0.066 -0.351 -0.029 RESID 30 (K): -4.115 ----- 0.975 0.923 1.547 -0.001 RESID 31 (A): 0.068 ----- -3.059 -2.058 -1.786 0.408 RESID 32 (F): 0.019 ----- 0.464 2.870 -1.452 -0.229 RESID 33 (S): -4.880 ----- -1.418 0.290 -0.197 -0.330 RESID 34 (P): ----- ----- 0.191 0.341 -1.002 ----- RESID 35 (E): 0.522 ----- -1.158 -0.656 0.281 -0.248 RESID 36 (V): -2.540 ----- -1.170 -1.516 -0.542 0.159 RESID 37 (I): -0.945 ----- 0.401 0.022 -1.440 -0.091 RESID 38 (P): ----- ----- 1.342 -1.042 -1.759 ----- RESID 39 (M): -0.774 ----- -1.105 0.103 -0.703 -0.589 RESID 40 (F): -0.127 ----- 1.431 -0.171 -1.234 -0.146 RESID 41 (S): 0.226 ----- 0.345 1.133 ----- 0.323 RESID 42 (A): -0.289 ----- 0.121 -0.284 -1.459 0.273 RESID 44 (S): 0.256 ----- 0.548 -0.053 -0.269 -0.200 RESID 45 (E): 1.937 ----- 0.560 0.199 -1.243 -0.177 RESID 46 (G): 3.519 ----- 0.563 0.177 ----- 0.635 RESID 47 (A): -4.640 ----- 1.202 0.655 -0.167 -0.091 RESID 48 (T): -6.641 ----- -0.113 -0.700 0.550 0.628 RESID 49 (P): ----- ----- -1.545 0.426 -1.938 ----- RESID 50 (Q): -0.879 ----- 0.931 0.664 0.074 -0.028 RESID 51 (D): 0.048 ----- -0.815 -0.112 0.143 0.192 RESID 52 (L): 0.401 ----- -0.012 -0.407 -2.298 -0.277 RESID 53 (N): 0.720 ----- 0.517 -0.120 -1.754 0.213 RESID 54 (T): 2.162 ----- 0.239 -0.101 -1.199 0.357 RESID 55 (M): 0.090 ----- 0.087 0.374 -0.446 -0.079 RESID 56 (L): 0.047 ----- -0.116 -0.477 -1.190 0.467 RESID 57 (N): -1.034 ----- -0.238 -1.560 -1.172 -0.187 RESID 58 (T): -3.266 ----- -0.970 -1.625 -0.157 -0.348 RESID 59 (V): 5.052 ----- -0.995 2.055 -1.273 -0.205 RESID 60 (G): 2.638 ----- -0.849 -2.368 ----- 0.635 RESID 61 (G): 0.491 ----- -1.486 -1.095 ----- -0.187 RESID 62 (H): -2.426 ----- ----- -1.276 0.654 0.412 RESID 63 (Q): -4.905 ----- 1.042 0.322 -1.495 0.352 RESID 64 (A): 0.252 ----- 1.513 -0.477 -1.221 0.066 RESID 65 (A): 0.670 ----- -0.017 -0.407 -0.814 -0.247 RESID 66 (M): -3.046 ----- 1.373 -2.801 -2.903 -0.178 RESID 67 (Q): 1.261 ----- 0.167 -0.781 -1.936 -0.075 RESID 68 (M): 1.014 ----- 0.743 0.656 -0.176 -0.179 RESID 69 (L): 3.204 ----- -0.480 0.501 -0.445 -0.196 RESID 70 (K): -0.680 ----- 0.145 -0.860 -1.462 -0.051 RESID 71 (E): 1.294 ----- 0.114 -0.066 -0.806 0.232 RESID 72 (T): 0.360 ----- -0.533 -0.400 -0.582 0.070 RESID 73 (I): 0.927 ----- -0.750 -0.706 -0.881 -0.255 RESID 74 (N): -0.683 ----- 1.199 -0.954 -1.323 -0.362 RESID 75 (E): 2.114 ----- 0.783 -0.631 -1.059 0.060 RESID 76 (E): 2.134 ----- 0.961 -0.682 -2.308 -0.009 RESID 77 (A): 3.022 ----- -0.696 -0.440 -1.347 0.304 RESID 78 (A): -0.504 ----- 1.136 -0.401 -1.481 -0.241 RESID 79 (E): 2.013 ----- 0.106 -0.871 -1.253 -0.033 RESID 80 (W): -1.383 ----- 1.671 0.639 -0.840 -0.447 RESID 81 (D): 1.167 ----- 0.177 0.238 -1.435 -0.015 RESID 82 (R): 2.333 ----- -0.457 0.508 -0.433 0.368 RESID 83 (L): -0.547 ----- -0.460 -1.723 -0.806 -0.172 RESID 84 (H): 1.637 ----- ----- -0.101 -2.265 -0.115 RESID 85 (P): ----- ----- 0.217 0.152 -1.293 ----- RESID 86 (V): 0.967 ----- 0.853 -1.002 -0.305 -0.164 RESID 87 (H): -0.280 ----- ----- -0.247 -1.937 0.208 RESID 88 (A): -0.633 ----- -0.437 -0.655 -1.077 -0.095 RESID 89 (G): 0.227 ----- -1.675 -0.144 ----- -0.294 RESID 90 (P): ----- ----- 0.717 -0.021 -1.241 ----- RESID 91 (I): 0.098 ----- -0.331 -0.031 -0.191 0.042 RESID 92 (A): 0.178 ----- -1.895 -0.862 -1.446 -0.098 RESID 93 (P): ----- ----- 0.995 -0.887 -1.246 ----- RESID 94 (G): 8.593 ----- 0.250 -0.061 ----- 0.478 RESID 95 (Q): 1.550 ----- 0.068 -0.021 -2.339 -0.103 RESID 96 (M): 1.324 ----- 0.606 0.048 -1.668 0.035 RESID 97 (R): -2.974 ----- -0.970 -1.695 -2.359 0.084 RESID 98 (E): -1.540 ----- -0.483 -1.042 -0.887 -0.083 RESID 99 (P): ----- ----- 0.783 0.197 ----- ----- RESID 100 (R): 1.609 ----- -0.022 -2.399 -2.164 1.056 RESID 101 (G): 7.901 ----- -0.022 0.619 ----- 2.327 RESID 102 (S): -0.472 ----- 1.114 -0.716 -1.009 0.765 RESID 103 (D): -0.467 ----- 1.716 -0.612 0.229 -0.053 RESID 104 (I): 7.062 ----- -3.804 1.290 -1.720 -0.094 RESID 105 (A): -5.705 ----- -0.329 -1.541 -1.551 -0.655 RESID 106 (G): -4.332 ----- -1.772 -0.818 ----- -0.371 RESID 107 (T): -1.360 ----- 1.222 -1.479 -0.748 0.230 RESID 108 (T): -5.420 ----- -0.710 -1.146 -0.910 -0.523 RESID 109 (S): -3.611 ----- 0.910 -3.591 1.204 -0.861 RESID 110 (T): -3.824 ----- 0.428 -2.482 0.546 0.455 RESID 111 (L): -2.736 ----- 0.011 -1.378 -1.532 0.139 RESID 112 (Q): -1.805 ----- 1.772 -0.584 -0.909 -0.645 RESID 113 (E): 2.487 ----- -1.294 -0.991 -0.395 -0.882 RESID 114 (Q): -1.402 ----- -0.535 0.207 -1.974 -0.268 RESID 115 (I): -1.592 ----- 1.404 0.191 -0.455 -0.072 RESID 116 (G): 3.321 ----- -0.732 -0.143 ----- -0.125 RESID 117 (W): -1.593 ----- 0.697 1.920 -2.454 0.150 RESID 118 (M): -1.160 ----- 0.118 0.433 0.907 0.088 RESID 119 (T): -4.292 ----- -0.767 -0.817 -0.128 -0.004 RESID 120 (H): 0.130 ----- ----- -0.336 -3.092 -0.589 RESID 121 (N): -0.760 ----- -1.341 -2.487 0.650 -0.701 RESID 123 (P): ----- ----- 1.306 0.544 -0.433 ----- RESID 124 (I): 0.568 ----- 1.581 0.697 -1.151 -0.379 RESID 125 (P): ----- ----- -0.090 0.382 -2.256 ----- RESID 126 (V): -2.810 ----- -0.639 -0.187 -0.828 0.922 RESID 127 (G): -1.848 ----- -0.935 -0.495 ----- -0.709 RESID 128 (E): -0.389 ----- 0.770 -1.173 -1.053 -0.083 RESID 129 (I): 1.441 ----- -1.152 -0.158 -0.523 0.059 RESID 130 (Y): -2.311 ----- 1.165 -4.668 -1.965 -0.475 RESID 131 (K): -2.719 ----- -0.841 0.219 -1.093 0.075 RESID 132 (R): -1.608 ----- 0.437 -0.114 -1.665 -0.329 RESID 133 (W): 3.648 ----- -0.544 -0.883 -0.128 0.292 RESID 134 (I): -0.355 ----- -0.062 -0.817 -0.565 0.446 RESID 135 (I): 1.538 ----- 0.371 0.372 -1.106 0.593 RESID 136 (L): 1.992 ----- 1.826 0.320 -1.097 -0.021 RESID 137 (G): 1.526 ----- -0.583 -0.047 ----- 0.108 RESID 138 (L): 0.538 ----- 0.182 -0.204 -0.616 0.997 RESID 139 (N): 0.195 ----- 0.366 0.008 0.184 0.274 RESID 140 (K): -0.873 ----- -0.118 1.058 -0.398 -0.070 RESID 141 (I): -0.009 ----- 0.649 -0.883 -0.767 -0.028 RESID 142 (V): -2.189 ----- 0.894 -0.997 -1.243 0.138 RESID 143 (R): -0.737 ----- -0.303 -0.921 -1.420 -0.649 RESID 144 (M): -1.031 ----- 0.410 -1.261 -1.747 0.147 RESID 145 (Y): -1.487 ----- 1.024 -1.397 2.189 -0.114 RESID 146 (S): -0.433 ----- ----- -2.954 -0.280 -0.326 RESID 147 (P): ----- ----- 1.679 -0.490 -1.071 ----- RESID 148 (T): -0.577 ----- 1.430 0.981 -1.212 0.519 RESID 149 (S): -2.640 ----- 3.238 -1.526 0.489 -0.322 RESID 150 (I): 2.886 ----- -0.328 0.368 -0.937 0.755 RESID 151 (L): -3.645 ----- 1.152 -1.635 -1.115 -0.494 RESID 152 (D): 1.553 ----- 0.268 0.520 1.173 -0.939 RESID 153 (I): -1.591 ----- -1.003 -1.239 -1.091 0.042 RESID 154 (R): -1.691 ----- 0.705 -0.188 -1.030 0.246 RESID 155 (Q): 1.749 ----- 0.850 -0.798 -2.665 -0.003 RESID 156 (G): 3.389 ----- -1.386 1.257 ----- 0.824 RESID 157 (P): ----- ----- -0.397 0.541 -2.390 ----- RESID 158 (K): -1.466 ----- -0.014 -1.500 -1.777 0.408 RESID 159 (E): 4.925 ----- -0.301 -0.552 0.572 -0.648 RESID 160 (P): ----- ----- 0.597 -0.242 -0.572 ----- RESID 161 (F): 3.426 ----- -0.121 0.150 -1.303 0.227 RESID 162 (R): -1.347 ----- -0.527 0.232 -0.027 0.687 RESID 163 (D): -1.047 ----- 0.524 0.127 -1.354 -0.834 RESID 164 (Y): 2.914 ----- -1.792 -1.848 -0.877 -0.079 RESID 165 (V): 1.551 ----- 0.099 -0.919 -0.578 0.221 RESID 166 (D): -1.538 ----- 0.208 -0.186 -0.175 -0.330 RESID 167 (R): -0.063 ----- 0.270 0.546 -0.050 -0.082 RESID 168 (F): 3.345 ----- 0.133 -0.180 -0.367 0.366 RESID 169 (Y): -2.760 ----- 1.596 0.978 -2.146 -0.126 RESID 170 (K): 1.494 ----- 0.482 -0.394 -0.895 -0.165 RESID 171 (T): 0.794 ----- -0.794 -0.282 -0.824 -0.268 RESID 172 (L): 0.247 ----- 0.431 -0.554 -0.354 -0.247 RESID 173 (R): -0.993 ----- 0.182 -0.607 -0.755 -0.049 RESID 174 (A): 3.202 ----- 1.463 0.851 -1.426 0.260 RESID 175 (E): -0.858 ----- ----- 1.333 -1.492 0.536 RESID 176 (Q): ----- ----- 1.428 1.271 0.746 ----- RESID 177 (A): -2.348 ----- 2.202 1.804 -3.254 0.085 RESID 178 (S): -0.278 ----- -1.392 -0.226 -1.205 -0.571 RESID 179 (Q): -1.976 ----- ----- -3.242 -0.077 -0.536 RESID 182 (K): ----- ----- -1.795 ----- ----- ----- RESID 183 (N): 0.487 ----- -1.585 -2.581 -0.249 0.016 RESID 184 (A): 1.710 ----- -1.091 -1.871 -0.329 0.443 RESID 185 (A): 1.095 ----- -0.400 -2.617 -0.957 0.343 RESID 186 (T): 3.460 ----- -1.084 -1.122 -0.235 0.032 RESID 187 (E): -0.674 ----- 0.184 0.496 -1.918 0.325 RESID 188 (T): 3.116 ----- 0.547 1.140 -2.065 -0.545 RESID 189 (L): -1.184 ----- -0.254 -0.927 -0.698 -0.020 RESID 190 (L): 0.637 ----- 2.495 -0.323 -0.629 -0.090 RESID 191 (V): 2.552 ----- -1.402 0.243 -0.754 -0.089 RESID 192 (Q): -3.938 ----- -0.015 -0.178 -0.638 -0.743 RESID 193 (N): 0.584 ----- 0.918 -0.371 -1.430 -0.686 RESID 194 (A): 2.401 ----- -1.102 -0.638 -1.742 -0.245 RESID 195 (N): -0.019 ----- -2.386 -1.217 -2.795 0.796 RESID 196 (P): ----- ----- 0.779 0.270 -0.612 ----- RESID 197 (D): -0.347 ----- 0.818 0.586 -0.412 -1.474 RESID 198 (C): -3.122 ----- 0.545 1.560 -0.652 0.403 RESID 199 (K): 0.888 ----- -0.461 0.855 -1.011 0.805 RESID 200 (T): 0.723 ----- -0.140 0.454 -0.108 -0.188 RESID 201 (I): 0.996 ----- 0.118 -0.004 -0.587 -0.342 RESID 202 (L): -1.262 ----- 1.684 -0.629 -0.449 -0.083 RESID 203 (K): 0.947 ----- 1.241 0.390 -1.870 -0.049 RESID 204 (A): -0.520 ----- 1.204 1.150 -1.832 -0.345 RESID 205 (L): -1.697 ----- 0.980 1.774 -1.410 0.136 RESID 206 (G): -2.558 ----- -3.288 -0.407 ----- -0.996 RESID 207 (P): ----- ----- 0.506 -0.902 -1.159 ----- RESID 208 (G): 3.006 ----- 0.966 0.462 ----- 0.370 RESID 209 (A): -1.253 ----- 0.272 -0.455 -0.816 -0.751 RESID 210 (T): -5.214 ----- -0.047 -1.272 0.849 0.673 RESID 211 (L): -2.940 ----- 0.801 -0.653 -1.430 0.074 RESID 212 (E): -0.457 ----- 0.563 -0.195 -0.674 -0.463 RESID 213 (E): 1.800 ----- 0.926 -0.330 -0.630 0.238 RESID 214 (M): 1.275 ----- -0.939 0.034 -0.500 -0.007 RESID 215 (M): -2.060 ----- 1.556 0.394 -0.291 0.275 RESID 216 (T): 1.820 ----- -0.524 -0.611 -0.543 0.231 RESID 217 (A): -1.280 ----- 0.992 -0.009 -0.505 -0.278 RESID 218 (C): -4.991 ----- 1.510 2.064 -0.567 -0.345 RESID 219 (Q): 0.986 ----- 0.211 0.550 -1.226 0.006 RESID 220 (G): -3.869 ----- 0.510 -0.494 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 196 Average Difference: 0.168 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 206 Average Difference: -0.090 +/- 1.033 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 214 Average Difference: 0.374 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 196 Average Difference: 0.924 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 196 Average Difference: 0.013 +/- 0.436 ppm ############################################################################ For conformer 91: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.091 4.700 RESID 2 (I): C 175.063 175.063 174.685 0.378 RESID 2 (I): CA 60.065 60.065 59.782 0.283 RESID 2 (I): CB 36.867 36.867 41.211 -4.344 RESID 2 (I): H 8.831 8.831 8.024 0.807 RESID 3 (V): N 123.354 123.354 123.762 -0.408 RESID 3 (V): C 173.617 173.617 173.908 -0.291 RESID 3 (V): CA 58.823 58.823 60.675 -1.851 RESID 3 (V): CB 34.329 34.329 36.492 -2.163 RESID 3 (V): H 8.860 8.860 8.980 -0.120 RESID 4 (Q): N 122.481 122.481 121.785 0.696 RESID 4 (Q): C 176.888 176.888 175.861 1.027 RESID 4 (Q): CA 54.550 54.550 54.413 0.136 RESID 4 (Q): CB 29.830 29.830 30.639 -0.809 RESID 4 (Q): H 8.296 8.296 8.554 -0.258 RESID 5 (N): N 124.947 124.947 123.941 1.006 RESID 5 (N): C 177.119 177.119 177.106 0.013 RESID 5 (N): CA 50.735 50.735 54.167 -3.432 RESID 5 (N): CB 38.044 38.044 38.981 -0.937 RESID 5 (N): H 8.826 8.826 8.786 0.040 RESID 6 (L): N 119.183 119.183 122.041 -2.858 RESID 6 (L): C 178.117 178.117 176.751 1.366 RESID 6 (L): CA 56.988 56.988 57.237 -0.249 RESID 6 (L): CB 40.486 40.486 41.915 -1.429 RESID 6 (L): H 8.105 8.105 8.571 -0.466 RESID 7 (Q): N 116.388 116.388 117.988 -1.600 RESID 7 (Q): C 176.227 176.227 176.308 -0.081 RESID 7 (Q): CA 55.791 55.791 55.530 0.261 RESID 7 (Q): CB 27.704 27.704 28.187 -0.483 RESID 7 (Q): H 7.501 7.501 7.954 -0.453 RESID 8 (G): N 108.183 108.183 107.529 0.654 RESID 8 (G): C 174.173 174.173 173.934 0.239 RESID 8 (G): CA 45.064 45.064 45.128 -0.064 RESID 8 (G): H 8.026 8.026 7.559 0.467 RESID 9 (Q): N 120.487 120.487 119.454 1.033 RESID 9 (Q): C 175.131 175.131 175.460 -0.329 RESID 9 (Q): CA 53.886 53.886 55.087 -1.201 RESID 9 (Q): CB 28.735 28.735 29.406 -0.671 RESID 9 (Q): H 7.851 7.851 8.035 -0.184 RESID 10 (M): N 121.210 121.210 122.732 -1.522 RESID 10 (M): C 175.932 175.932 175.991 -0.059 RESID 10 (M): CA 53.785 53.785 54.417 -0.632 RESID 10 (M): CB 30.347 30.347 31.033 -0.686 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 123.996 -3.580 RESID 11 (V): C 174.205 174.205 174.190 0.015 RESID 11 (V): CA 59.235 59.235 58.969 0.266 RESID 11 (V): CB 34.596 34.596 36.259 -1.663 RESID 11 (V): H 9.040 9.040 8.989 0.051 RESID 12 (H): N 121.909 121.909 123.413 -1.504 RESID 12 (H): CA 56.870 56.870 55.634 1.236 RESID 12 (H): CB 31.668 31.668 30.774 0.894 RESID 12 (H): H 8.642 8.642 8.474 0.168 RESID 13 (Q): N 126.082 126.082 127.049 -0.967 RESID 13 (Q): C 173.720 173.720 173.510 0.210 RESID 13 (Q): CA 53.626 53.626 53.880 -0.254 RESID 13 (Q): CB 31.475 31.475 30.820 0.655 RESID 13 (Q): H 7.896 7.896 7.792 0.104 RESID 14 (A): N 125.781 125.781 128.416 -2.635 RESID 14 (A): C 178.131 178.131 177.981 0.150 RESID 14 (A): CA 51.739 51.739 52.221 -0.482 RESID 14 (A): CB 18.009 18.009 19.585 -1.576 RESID 14 (A): H 8.247 8.247 8.145 0.102 RESID 15 (I): N 121.877 121.877 122.221 -0.344 RESID 15 (I): C 174.650 174.650 176.520 -1.870 RESID 15 (I): CA 61.603 61.603 61.877 -0.274 RESID 15 (I): CB 37.613 37.613 38.295 -0.682 RESID 15 (I): H 8.202 8.202 8.483 -0.281 RESID 16 (S): N 123.697 123.697 122.472 1.225 RESID 16 (S): C 174.298 174.298 174.304 -0.006 RESID 16 (S): CA 55.836 55.836 56.699 -0.863 RESID 16 (S): CB 63.057 63.057 64.237 -1.180 RESID 16 (S): H 8.384 8.384 8.410 -0.026 RESID 17 (P): C 178.827 178.827 178.160 0.667 RESID 17 (P): CA 64.869 64.869 65.233 -0.364 RESID 17 (P): CB 31.142 31.142 31.869 -0.727 RESID 18 (R): N 116.504 116.504 116.553 -0.049 RESID 18 (R): C 179.351 179.351 178.686 0.665 RESID 18 (R): CA 58.833 58.833 59.200 -0.367 RESID 18 (R): CB 28.926 28.926 29.569 -0.643 RESID 18 (R): H 7.897 7.897 7.636 0.261 RESID 19 (T): N 119.908 119.908 118.766 1.142 RESID 19 (T): C 175.817 175.817 176.533 -0.716 RESID 19 (T): CA 65.762 65.762 66.857 -1.095 RESID 19 (T): CB 67.762 67.762 68.467 -0.705 RESID 19 (T): H 7.618 7.618 7.391 0.227 RESID 20 (L): N 121.346 121.346 121.309 0.037 RESID 20 (L): C 178.591 178.591 178.874 -0.283 RESID 20 (L): CA 57.830 57.830 58.605 -0.775 RESID 20 (L): CB 40.426 40.426 41.699 -1.273 RESID 20 (L): H 7.956 7.956 8.416 -0.460 RESID 21 (N): N 116.331 116.331 117.607 -1.276 RESID 21 (N): C 177.526 177.526 177.638 -0.112 RESID 21 (N): CA 55.679 55.679 56.589 -0.910 RESID 21 (N): CB 37.657 37.657 38.204 -0.547 RESID 21 (N): H 8.517 8.517 8.339 0.178 RESID 22 (A): N 122.526 122.526 123.757 -1.231 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.128 -0.719 RESID 22 (A): H 7.702 7.702 8.045 -0.343 RESID 23 (W): C 175.906 175.906 178.116 -2.210 RESID 23 (W): CA 58.122 58.122 60.217 -2.095 RESID 23 (W): CB 29.341 29.341 29.887 -0.545 RESID 24 (V): N 118.480 118.480 118.419 0.061 RESID 24 (V): C 178.306 178.306 177.891 0.415 RESID 24 (V): CA 66.097 66.097 66.083 0.014 RESID 24 (V): CB 30.675 30.675 31.227 -0.553 RESID 24 (V): H 8.221 8.221 8.137 0.084 RESID 25 (K): N 118.035 118.035 121.505 -3.470 RESID 25 (K): C 178.704 178.704 178.660 0.044 RESID 25 (K): CA 58.386 58.386 59.429 -1.043 RESID 25 (K): CB 30.792 30.792 32.333 -1.541 RESID 25 (K): H 7.698 7.698 7.524 0.174 RESID 26 (V): C 177.469 177.469 177.992 -0.523 RESID 26 (V): CA 65.601 65.601 66.693 -1.092 RESID 27 (V): N 120.533 120.533 118.891 1.642 RESID 27 (V): C 179.017 179.017 177.788 1.229 RESID 27 (V): CA 65.302 65.302 66.158 -0.856 RESID 27 (V): CB 29.846 29.846 30.776 -0.929 RESID 27 (V): H 7.246 7.246 7.399 -0.153 RESID 28 (E): N 119.999 119.999 118.983 1.016 RESID 28 (E): C 178.548 178.548 179.190 -0.642 RESID 28 (E): CA 58.829 58.829 59.343 -0.514 RESID 28 (E): CB 28.996 28.996 29.549 -0.553 RESID 28 (E): H 8.163 8.163 7.572 0.591 RESID 29 (E): N 116.358 116.358 118.521 -2.163 RESID 29 (E): C 178.425 178.425 178.796 -0.371 RESID 29 (E): CA 58.042 58.042 58.122 -0.080 RESID 29 (E): CB 29.953 29.953 30.308 -0.355 RESID 29 (E): H 8.002 8.002 8.042 -0.040 RESID 30 (K): N 115.943 115.943 120.088 -4.145 RESID 30 (K): C 176.723 176.723 175.767 0.956 RESID 30 (K): CA 54.979 54.979 54.075 0.904 RESID 30 (K): CB 31.428 31.428 29.888 1.540 RESID 30 (K): H 8.310 8.310 8.323 -0.013 RESID 31 (A): N 123.665 123.665 123.629 0.036 RESID 31 (A): C 174.015 174.015 177.139 -3.124 RESID 31 (A): CA 52.642 52.642 54.743 -2.101 RESID 31 (A): CB 16.588 16.588 18.412 -1.823 RESID 31 (A): H 7.781 7.781 7.396 0.385 RESID 32 (F): N 113.862 113.862 113.923 -0.061 RESID 32 (F): C 174.661 174.661 174.225 0.436 RESID 32 (F): CA 57.609 57.609 54.780 2.829 RESID 32 (F): CB 36.578 36.578 38.109 -1.532 RESID 32 (F): H 7.179 7.179 7.440 -0.261 RESID 33 (S): N 114.864 114.864 120.035 -5.171 RESID 33 (S): C 173.330 173.330 174.472 -1.142 RESID 33 (S): CA 56.575 56.575 56.882 -0.307 RESID 33 (S): CB 62.710 62.710 62.459 0.251 RESID 33 (S): H 7.105 7.105 7.450 -0.345 RESID 34 (P): C 178.587 178.587 178.379 0.208 RESID 34 (P): CA 65.758 65.758 65.397 0.361 RESID 34 (P): CB 30.853 30.853 31.833 -0.980 RESID 35 (E): N 116.240 116.240 115.731 0.509 RESID 35 (E): C 177.344 177.344 178.514 -1.170 RESID 35 (E): CA 58.325 58.325 58.980 -0.655 RESID 35 (E): CB 28.896 28.896 28.599 0.297 RESID 35 (E): H 8.506 8.506 8.750 -0.244 RESID 36 (V): N 117.206 117.206 119.743 -2.537 RESID 36 (V): C 176.812 176.812 177.978 -1.166 RESID 36 (V): CA 64.643 64.643 66.163 -1.520 RESID 36 (V): CB 30.708 30.708 31.250 -0.542 RESID 36 (V): H 8.179 8.179 8.017 0.162 RESID 37 (I): N 119.576 119.576 120.512 -0.936 RESID 37 (I): C 175.364 175.364 174.961 0.403 RESID 37 (I): CA 67.294 67.294 67.271 0.023 RESID 37 (I): CB 34.031 34.031 35.461 -1.430 RESID 37 (I): H 7.438 7.438 7.522 -0.084 RESID 38 (P): C 180.208 180.208 178.856 1.352 RESID 38 (P): CA 64.991 64.991 66.036 -1.045 RESID 38 (P): CB 29.647 29.647 31.403 -1.756 RESID 39 (M): N 116.413 116.413 117.170 -0.757 RESID 39 (M): C 177.328 177.328 178.437 -1.109 RESID 39 (M): CA 57.774 57.774 57.696 0.078 RESID 39 (M): CB 31.107 31.107 31.792 -0.685 RESID 39 (M): H 7.024 7.024 7.613 -0.589 RESID 40 (F): N 120.989 120.989 121.144 -0.155 RESID 40 (F): C 178.739 178.739 177.302 1.437 RESID 40 (F): CA 61.458 61.458 61.657 -0.199 RESID 40 (F): CB 37.571 37.571 38.814 -1.243 RESID 40 (F): H 8.736 8.736 8.877 -0.141 RESID 41 (S): N 114.834 114.834 114.613 0.221 RESID 41 (S): C 175.784 175.784 175.442 0.342 RESID 41 (S): CA 61.979 61.979 60.852 1.127 RESID 41 (S): H 8.329 8.329 8.009 0.320 RESID 42 (A): N 122.458 122.458 122.750 -0.292 RESID 42 (A): C 180.324 180.324 180.209 0.115 RESID 42 (A): CA 54.372 54.372 54.657 -0.284 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.437 0.273 RESID 44 (S): N 109.668 109.668 109.445 0.223 RESID 44 (S): C 174.789 174.789 174.243 0.546 RESID 44 (S): CA 57.032 57.032 57.084 -0.052 RESID 44 (S): CB 62.801 62.801 63.078 -0.278 RESID 44 (S): H 7.079 7.079 7.281 -0.202 RESID 45 (E): N 125.622 125.622 123.680 1.942 RESID 45 (E): C 178.227 178.227 177.673 0.554 RESID 45 (E): CA 57.752 57.752 57.553 0.199 RESID 45 (E): CB 28.288 28.288 29.535 -1.247 RESID 45 (E): H 7.015 7.015 7.194 -0.179 RESID 46 (G): N 115.828 115.828 112.300 3.528 RESID 46 (G): C 174.318 174.318 173.767 0.551 RESID 46 (G): CA 45.438 45.438 45.268 0.170 RESID 46 (G): H 9.212 9.212 8.578 0.634 RESID 47 (A): N 120.284 120.284 124.914 -4.630 RESID 47 (A): C 178.457 178.457 177.290 1.167 RESID 47 (A): CA 52.699 52.699 52.036 0.663 RESID 47 (A): CB 19.291 19.291 19.434 -0.143 RESID 47 (A): H 7.416 7.416 7.514 -0.098 RESID 48 (T): N 109.449 109.449 116.040 -6.591 RESID 48 (T): C 174.625 174.625 174.713 -0.088 RESID 48 (T): CA 59.499 59.499 60.274 -0.775 RESID 48 (T): CB 68.913 68.913 68.440 0.473 RESID 48 (T): H 8.718 8.718 8.043 0.675 RESID 49 (P): C 176.943 176.943 178.523 -1.580 RESID 49 (P): CA 66.751 66.751 66.316 0.435 RESID 49 (P): CB 29.736 29.736 31.661 -1.925 RESID 50 (Q): N 116.424 116.424 117.261 -0.837 RESID 50 (Q): C 178.919 178.919 177.992 0.927 RESID 50 (Q): CA 59.693 59.693 59.013 0.680 RESID 50 (Q): CB 28.084 28.084 28.018 0.066 RESID 50 (Q): H 8.342 8.342 8.271 0.071 RESID 51 (D): N 120.826 120.826 120.728 0.098 RESID 51 (D): C 178.224 178.224 179.028 -0.804 RESID 51 (D): CA 57.228 57.228 57.316 -0.089 RESID 51 (D): CB 40.617 40.617 40.454 0.163 RESID 51 (D): H 7.919 7.919 7.681 0.238 RESID 52 (L): N 120.317 120.317 119.876 0.441 RESID 52 (L): C 178.982 178.982 178.995 -0.013 RESID 52 (L): CA 57.690 57.690 58.072 -0.383 RESID 52 (L): CB 39.442 39.442 41.729 -2.287 RESID 52 (L): H 8.039 8.039 8.300 -0.261 RESID 53 (N): N 118.163 118.163 117.433 0.730 RESID 53 (N): C 178.149 178.149 177.615 0.534 RESID 53 (N): CA 56.040 56.040 56.155 -0.115 RESID 53 (N): CB 36.716 36.716 38.456 -1.740 RESID 53 (N): H 8.595 8.595 8.373 0.222 RESID 54 (T): N 120.183 120.183 118.030 2.153 RESID 54 (T): C 177.093 177.093 176.855 0.238 RESID 54 (T): CA 66.747 66.747 66.839 -0.092 RESID 54 (T): CB 67.605 67.605 68.799 -1.194 RESID 54 (T): H 8.362 8.362 7.999 0.363 RESID 55 (M): N 120.374 120.374 120.280 0.094 RESID 55 (M): C 179.477 179.477 179.387 0.090 RESID 55 (M): CA 59.922 59.922 59.545 0.377 RESID 55 (M): CB 32.091 32.091 32.532 -0.441 RESID 55 (M): H 7.905 7.905 7.983 -0.078 RESID 56 (L): N 121.034 121.034 120.989 0.045 RESID 56 (L): C 178.977 178.977 179.094 -0.117 RESID 56 (L): CA 57.690 57.690 58.176 -0.486 RESID 56 (L): CB 40.223 40.223 41.413 -1.190 RESID 56 (L): H 8.525 8.525 8.054 0.471 RESID 57 (N): N 116.447 116.447 117.449 -1.002 RESID 57 (N): C 177.102 177.102 177.353 -0.251 RESID 57 (N): CA 54.773 54.773 56.326 -1.553 RESID 57 (N): CB 37.490 37.490 38.660 -1.170 RESID 57 (N): H 8.375 8.375 8.557 -0.182 RESID 58 (T): N 111.724 111.724 114.989 -3.265 RESID 58 (T): C 174.958 174.958 175.936 -0.978 RESID 58 (T): CA 63.653 63.653 65.283 -1.630 RESID 58 (T): CB 68.986 68.986 69.143 -0.157 RESID 58 (T): H 7.483 7.483 7.832 -0.349 RESID 59 (V): N 120.153 120.153 115.098 5.055 RESID 59 (V): C 175.994 175.994 177.004 -1.010 RESID 59 (V): CA 62.564 62.564 60.526 2.038 RESID 59 (V): CB 30.523 30.523 31.813 -1.290 RESID 59 (V): H 7.307 7.307 7.516 -0.209 RESID 60 (G): N 113.309 113.309 110.669 2.640 RESID 60 (G): C 174.472 174.472 175.314 -0.842 RESID 60 (G): CA 44.892 44.892 47.267 -2.375 RESID 60 (G): H 8.197 8.197 7.564 0.633 RESID 61 (G): N 108.981 108.981 108.480 0.501 RESID 61 (G): C 173.931 173.931 175.402 -1.471 RESID 61 (G): CA 44.938 44.938 46.016 -1.078 RESID 61 (G): H 8.205 8.205 8.394 -0.189 RESID 62 (H): N 119.423 119.423 122.226 -2.803 RESID 62 (H): CA 55.375 55.375 56.018 -0.643 RESID 62 (H): CB 28.338 28.338 27.773 0.565 RESID 62 (H): H 8.249 8.249 7.804 0.445 RESID 63 (Q): N 120.112 120.112 124.999 -4.887 RESID 63 (Q): C 178.619 178.619 177.555 1.064 RESID 63 (Q): CA 60.016 60.016 59.673 0.342 RESID 63 (Q): CB 27.470 27.470 28.955 -1.485 RESID 63 (Q): H 8.312 8.312 7.950 0.362 RESID 64 (A): N 122.070 122.070 121.692 0.378 RESID 64 (A): C 180.645 180.645 179.077 1.568 RESID 64 (A): CA 54.363 54.363 54.968 -0.605 RESID 64 (A): CB 16.830 16.830 17.912 -1.082 RESID 64 (A): H 8.646 8.646 8.428 0.218 RESID 65 (A): N 122.101 122.101 121.799 0.302 RESID 65 (A): C 179.165 179.165 179.235 -0.070 RESID 65 (A): CA 54.323 54.323 54.923 -0.600 RESID 65 (A): CB 17.403 17.403 18.446 -1.043 RESID 65 (A): H 7.938 7.938 8.244 -0.306 RESID 66 (M): N 115.922 115.922 118.945 -3.023 RESID 66 (M): C 179.437 179.437 178.055 1.382 RESID 66 (M): CA 56.210 56.210 59.022 -2.812 RESID 66 (M): CB 29.680 29.680 32.580 -2.900 RESID 66 (M): H 8.328 8.328 8.484 -0.156 RESID 67 (Q): N 120.598 120.598 119.336 1.262 RESID 67 (Q): C 178.374 178.374 178.148 0.226 RESID 67 (Q): CA 58.420 58.420 59.218 -0.798 RESID 67 (Q): CB 26.882 26.882 28.840 -1.958 RESID 67 (Q): H 8.174 8.174 8.242 -0.068 RESID 68 (M): N 119.693 119.693 118.207 1.486 RESID 68 (M): C 179.669 179.669 179.149 0.520 RESID 68 (M): CA 58.406 58.406 56.182 2.224 RESID 68 (M): CB 31.717 31.717 31.558 0.158 RESID 68 (M): H 7.557 7.557 7.735 -0.178 RESID 69 (L): N 123.248 123.248 120.164 3.084 RESID 69 (L): C 178.454 178.454 178.991 -0.537 RESID 69 (L): CA 58.521 58.521 58.013 0.508 RESID 69 (L): CB 40.712 40.712 41.084 -0.372 RESID 69 (L): H 8.287 8.287 8.489 -0.202 RESID 70 (K): N 119.528 119.528 120.212 -0.684 RESID 70 (K): C 178.891 178.891 178.747 0.144 RESID 70 (K): CA 59.369 59.369 60.236 -0.867 RESID 70 (K): CB 30.800 30.800 32.266 -1.466 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 117.753 1.306 RESID 71 (E): C 179.464 179.464 179.357 0.107 RESID 71 (E): CA 59.103 59.103 59.167 -0.064 RESID 71 (E): CB 28.395 28.395 29.203 -0.807 RESID 71 (E): H 8.163 8.163 7.943 0.220 RESID 72 (T): N 117.976 117.976 117.908 0.068 RESID 72 (T): C 175.916 175.916 176.412 -0.496 RESID 72 (T): CA 66.907 66.907 67.340 -0.433 RESID 72 (T): CB 68.163 68.163 68.812 -0.649 RESID 72 (T): H 7.794 7.794 7.741 0.053 RESID 73 (I): N 122.293 122.293 121.376 0.917 RESID 73 (I): C 176.844 176.844 177.601 -0.757 RESID 73 (I): CA 65.347 65.347 66.060 -0.713 RESID 73 (I): CB 37.020 37.020 37.900 -0.880 RESID 73 (I): H 8.260 8.260 8.517 -0.257 RESID 74 (N): N 116.956 116.956 117.640 -0.684 RESID 74 (N): C 178.642 178.642 177.438 1.204 RESID 74 (N): CA 55.588 55.588 56.548 -0.960 RESID 74 (N): CB 37.023 37.023 38.351 -1.328 RESID 74 (N): H 8.165 8.165 8.532 -0.367 RESID 75 (E): N 122.128 122.128 120.021 2.107 RESID 75 (E): C 179.549 179.549 178.762 0.787 RESID 75 (E): CA 58.896 58.896 59.536 -0.640 RESID 75 (E): CB 28.408 28.408 29.473 -1.065 RESID 75 (E): H 7.915 7.915 7.860 0.055 RESID 76 (E): N 120.857 120.857 118.735 2.122 RESID 76 (E): C 179.419 179.419 178.453 0.966 RESID 76 (E): CA 57.647 57.647 58.328 -0.681 RESID 76 (E): CB 26.078 26.078 28.379 -2.301 RESID 76 (E): H 8.090 8.090 8.098 -0.008 RESID 77 (A): N 124.318 124.318 121.294 3.024 RESID 77 (A): C 178.886 178.886 179.584 -0.698 RESID 77 (A): CA 54.437 54.437 54.878 -0.441 RESID 77 (A): CB 16.640 16.640 17.989 -1.349 RESID 77 (A): H 8.246 8.246 7.942 0.304 RESID 78 (A): N 119.667 119.667 120.180 -0.513 RESID 78 (A): C 181.374 181.374 180.243 1.131 RESID 78 (A): CA 54.261 54.261 54.670 -0.409 RESID 78 (A): CB 16.777 16.777 18.251 -1.474 RESID 78 (A): H 7.439 7.439 7.680 -0.241 RESID 79 (E): N 121.472 121.472 119.485 1.987 RESID 79 (E): C 178.435 178.435 178.324 0.111 RESID 79 (E): CA 58.099 58.099 58.961 -0.862 RESID 79 (E): CB 28.086 28.086 29.347 -1.261 RESID 79 (E): H 7.696 7.696 7.733 -0.037 RESID 80 (W): N 121.572 121.572 122.945 -1.373 RESID 80 (W): C 179.617 179.617 177.919 1.698 RESID 80 (W): CA 61.361 61.361 60.716 0.645 RESID 80 (W): CB 28.839 28.839 29.679 -0.840 RESID 80 (W): H 8.413 8.413 8.858 -0.445 RESID 81 (D): N 120.002 120.002 118.839 1.163 RESID 81 (D): C 178.558 178.558 178.361 0.197 RESID 81 (D): CA 57.136 57.136 56.863 0.273 RESID 81 (D): CB 38.951 38.951 40.379 -1.427 RESID 81 (D): H 8.161 8.161 8.174 -0.013 RESID 82 (R): N 121.010 121.010 118.670 2.340 RESID 82 (R): C 178.218 178.218 178.668 -0.450 RESID 82 (R): CA 58.773 58.773 58.262 0.511 RESID 82 (R): CB 29.605 29.605 30.034 -0.429 RESID 82 (R): H 7.766 7.766 7.392 0.374 RESID 83 (L): N 117.107 117.107 117.663 -0.556 RESID 83 (L): C 176.303 176.303 176.772 -0.469 RESID 83 (L): CA 54.728 54.728 56.484 -1.756 RESID 83 (L): CB 41.570 41.570 42.375 -0.805 RESID 83 (L): H 7.525 7.525 7.698 -0.173 RESID 84 (H): N 117.358 117.358 115.704 1.654 RESID 84 (H): CA 52.667 52.667 52.739 -0.072 RESID 84 (H): CB 26.492 26.492 28.755 -2.263 RESID 84 (H): H 7.603 7.603 7.709 -0.106 RESID 85 (P): C 177.121 177.121 176.694 0.427 RESID 85 (P): CA 62.693 62.693 62.458 0.235 RESID 85 (P): CB 30.970 30.970 32.240 -1.270 RESID 86 (V): N 121.059 121.059 120.004 1.055 RESID 86 (V): C 176.303 176.303 175.378 0.925 RESID 86 (V): CA 61.702 61.702 62.624 -0.922 RESID 86 (V): CB 31.957 31.957 32.206 -0.249 RESID 86 (V): H 8.126 8.126 8.249 -0.123 RESID 87 (H): N 125.415 125.415 125.520 -0.105 RESID 87 (H): CA 55.425 55.425 55.513 -0.088 RESID 87 (H): CB 29.192 29.192 30.860 -1.668 RESID 87 (H): H 8.746 8.746 8.445 0.301 RESID 88 (A): N 127.648 127.648 128.300 -0.652 RESID 88 (A): C 177.480 177.480 177.895 -0.415 RESID 88 (A): CA 51.855 51.855 52.547 -0.692 RESID 88 (A): CB 18.400 18.400 19.482 -1.082 RESID 88 (A): H 8.377 8.377 8.454 -0.077 RESID 89 (G): N 109.302 109.302 109.080 0.222 RESID 89 (G): C 171.236 171.236 172.929 -1.693 RESID 89 (G): CA 43.948 43.948 44.073 -0.125 RESID 89 (G): H 7.929 7.929 8.217 -0.288 RESID 90 (P): C 176.953 176.953 176.259 0.694 RESID 90 (P): CA 62.511 62.511 62.505 0.006 RESID 90 (P): CB 31.228 31.228 32.460 -1.232 RESID 91 (I): N 122.181 122.181 122.082 0.099 RESID 91 (I): C 175.776 175.776 176.125 -0.349 RESID 91 (I): CA 59.711 59.711 59.756 -0.045 RESID 91 (I): CB 37.679 37.679 37.871 -0.192 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.599 0.147 RESID 92 (A): C 175.049 175.049 176.947 -1.898 RESID 92 (A): CA 50.054 50.054 50.920 -0.866 RESID 92 (A): CB 17.059 17.059 18.504 -1.445 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.181 0.984 RESID 93 (P): CA 63.580 63.580 64.454 -0.874 RESID 93 (P): CB 30.598 30.598 31.845 -1.247 RESID 94 (G): N 112.275 112.275 103.724 8.551 RESID 94 (G): C 174.269 174.269 173.913 0.356 RESID 94 (G): CA 44.895 44.895 44.937 -0.042 RESID 94 (G): H 8.610 8.610 8.136 0.474 RESID 95 (Q): N 120.052 120.052 118.535 1.517 RESID 95 (Q): C 175.195 175.195 175.134 0.061 RESID 95 (Q): CA 54.175 54.175 54.374 -0.199 RESID 95 (Q): CB 28.925 28.925 31.474 -2.549 RESID 95 (Q): H 7.785 7.785 7.886 -0.101 RESID 96 (M): N 121.572 121.572 120.256 1.316 RESID 96 (M): C 176.072 176.072 175.443 0.629 RESID 96 (M): CA 54.297 54.297 54.247 0.050 RESID 96 (M): CB 33.491 33.491 35.118 -1.627 RESID 96 (M): H 8.414 8.414 8.401 0.013 RESID 97 (R): N 123.907 123.907 126.812 -2.905 RESID 97 (R): C 174.875 174.875 175.846 -0.971 RESID 97 (R): CA 54.851 54.851 56.551 -1.700 RESID 97 (R): CB 29.102 29.102 31.463 -2.361 RESID 97 (R): H 8.664 8.664 8.579 0.085 RESID 98 (E): N 123.482 123.482 125.040 -1.558 RESID 98 (E): C 174.698 174.698 175.178 -0.480 RESID 98 (E): CA 53.830 53.830 54.870 -1.040 RESID 98 (E): CB 28.870 28.870 29.767 -0.897 RESID 98 (E): H 8.642 8.642 8.734 -0.092 RESID 99 (P): C 177.311 177.311 176.536 0.775 RESID 99 (P): CA 62.255 62.255 62.053 0.202 RESID 100 (R): N 122.208 122.208 120.591 1.617 RESID 100 (R): C 178.541 178.541 178.558 -0.017 RESID 100 (R): CA 52.801 52.801 55.193 -2.392 RESID 100 (R): CB 29.642 29.642 31.791 -2.150 RESID 100 (R): H 9.697 9.697 8.602 1.095 RESID 101 (G): N 117.170 117.170 109.278 7.892 RESID 101 (G): C 176.082 176.082 176.106 -0.024 RESID 101 (G): CA 48.020 48.020 47.401 0.619 RESID 101 (G): H 11.573 11.573 9.244 2.329 RESID 102 (S): N 115.094 115.094 115.575 -0.481 RESID 102 (S): C 176.937 176.937 175.824 1.113 RESID 102 (S): CA 60.434 60.434 61.154 -0.720 RESID 102 (S): CB 61.273 61.273 62.280 -1.007 RESID 102 (S): H 9.196 9.196 8.430 0.766 RESID 103 (D): N 123.328 123.328 123.788 -0.460 RESID 103 (D): C 179.792 179.792 178.078 1.714 RESID 103 (D): CA 56.436 56.436 57.048 -0.612 RESID 103 (D): CB 40.620 40.620 40.390 0.230 RESID 103 (D): H 7.310 7.310 7.361 -0.051 RESID 104 (I): N 126.102 126.102 119.025 7.077 RESID 104 (I): C 172.720 172.720 176.522 -3.802 RESID 104 (I): CA 65.307 65.307 64.013 1.294 RESID 104 (I): CB 35.733 35.733 37.452 -1.719 RESID 104 (I): H 7.372 7.372 7.461 -0.089 RESID 105 (A): N 112.554 112.554 118.264 -5.710 RESID 105 (A): C 177.247 177.247 177.573 -0.326 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.135 -1.552 RESID 105 (A): H 6.904 6.904 7.558 -0.654 RESID 106 (G): N 102.538 102.538 106.869 -4.331 RESID 106 (G): C 173.806 173.806 175.577 -1.771 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.265 -0.367 RESID 107 (T): N 113.544 113.544 114.902 -1.358 RESID 107 (T): C 177.016 177.016 175.793 1.223 RESID 107 (T): CA 63.516 63.516 64.996 -1.480 RESID 107 (T): CB 68.163 68.163 68.912 -0.749 RESID 107 (T): H 8.163 8.163 7.930 0.233 RESID 108 (T): N 106.573 106.573 111.989 -5.416 RESID 108 (T): C 173.268 173.268 173.980 -0.712 RESID 108 (T): CA 60.605 60.605 61.751 -1.146 RESID 108 (T): CB 68.841 68.841 69.750 -0.909 RESID 108 (T): H 7.075 7.075 7.596 -0.521 RESID 109 (S): N 112.536 112.536 116.148 -3.612 RESID 109 (S): C 174.094 174.094 173.187 0.907 RESID 109 (S): CA 53.701 53.701 57.292 -3.591 RESID 109 (S): CB 65.895 65.895 64.690 1.205 RESID 109 (S): H 7.060 7.060 7.921 -0.861 RESID 110 (T): N 113.004 113.004 116.829 -3.825 RESID 110 (T): C 175.876 175.876 175.454 0.422 RESID 110 (T): CA 59.162 59.162 61.654 -2.492 RESID 110 (T): CB 70.769 70.769 70.228 0.540 RESID 110 (T): H 8.787 8.787 8.333 0.454 RESID 111 (L): N 122.967 122.967 125.712 -2.745 RESID 111 (L): C 178.174 178.174 178.235 -0.061 RESID 111 (L): CA 56.860 56.860 58.204 -1.344 RESID 111 (L): CB 39.984 39.984 41.562 -1.578 RESID 111 (L): H 8.741 8.741 8.610 0.131 RESID 112 (Q): N 116.024 116.024 117.837 -1.813 RESID 112 (Q): C 179.694 179.694 177.919 1.775 RESID 112 (Q): CA 59.104 59.104 59.693 -0.589 RESID 112 (Q): CB 26.831 26.831 27.744 -0.913 RESID 112 (Q): H 8.081 8.081 8.735 -0.654 RESID 113 (E): N 121.141 121.141 118.629 2.512 RESID 113 (E): C 177.759 177.759 179.053 -1.294 RESID 113 (E): CA 58.358 58.358 59.336 -0.978 RESID 113 (E): CB 28.283 28.283 28.661 -0.378 RESID 113 (E): H 7.593 7.593 8.479 -0.886 RESID 114 (Q): N 118.198 118.198 119.590 -1.392 RESID 114 (Q): C 178.242 178.242 178.773 -0.531 RESID 114 (Q): CA 59.583 59.583 59.374 0.209 RESID 114 (Q): CB 26.944 26.944 28.917 -1.973 RESID 114 (Q): H 7.933 7.933 8.204 -0.271 RESID 115 (I): N 118.448 118.448 120.027 -1.579 RESID 115 (I): C 179.560 179.560 178.155 1.405 RESID 115 (I): CA 65.155 65.155 64.950 0.205 RESID 115 (I): CB 37.279 37.279 37.717 -0.438 RESID 115 (I): H 8.568 8.568 8.638 -0.070 RESID 116 (G): N 111.302 111.302 107.985 3.317 RESID 116 (G): C 176.050 176.050 176.773 -0.723 RESID 116 (G): CA 46.771 46.771 46.909 -0.138 RESID 116 (G): H 8.091 8.091 8.211 -0.120 RESID 117 (W): N 121.876 121.876 123.464 -1.588 RESID 117 (W): C 178.942 178.942 178.240 0.702 RESID 117 (W): CA 61.621 61.621 59.692 1.929 RESID 117 (W): CB 26.857 26.857 29.307 -2.450 RESID 117 (W): H 8.199 8.199 8.043 0.156 RESID 118 (M): N 116.528 116.528 117.689 -1.161 RESID 118 (M): C 177.384 177.384 177.262 0.122 RESID 118 (M): CA 59.275 59.275 58.833 0.442 RESID 118 (M): CB 33.959 33.959 33.048 0.911 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 107.950 -2.914 RESID 119 (T): C 173.698 173.698 174.492 -0.794 RESID 119 (T): CA 60.667 60.667 61.794 -1.127 RESID 119 (T): CB 69.513 69.513 69.615 -0.102 RESID 119 (T): H 7.840 7.840 7.830 0.010 RESID 120 (H): N 123.828 123.828 123.774 0.054 RESID 120 (H): CA 56.865 56.865 57.198 -0.333 RESID 120 (H): CB 28.064 28.064 31.129 -3.065 RESID 120 (H): H 7.160 7.160 7.718 -0.558 RESID 121 (N): N 119.862 119.862 120.450 -0.588 RESID 121 (N): C 172.676 172.676 173.886 -1.210 RESID 121 (N): CA 48.832 48.832 51.313 -2.481 RESID 121 (N): CB 39.097 39.097 38.627 0.470 RESID 121 (N): H 7.310 7.310 7.643 -0.333 RESID 123 (P): C 177.534 177.534 176.296 1.238 RESID 123 (P): CA 63.741 63.741 63.275 0.466 RESID 123 (P): CB 31.775 31.775 32.221 -0.446 RESID 124 (I): N 122.925 122.925 122.351 0.574 RESID 124 (I): C 176.283 176.283 174.703 1.580 RESID 124 (I): CA 58.730 58.730 58.060 0.670 RESID 124 (I): CB 37.233 37.233 38.394 -1.161 RESID 124 (I): H 8.174 8.174 8.554 -0.380 RESID 125 (P): C 176.868 176.868 176.953 -0.085 RESID 125 (P): CA 62.385 62.385 62.001 0.384 RESID 125 (P): CB 27.782 27.782 30.041 -2.259 RESID 126 (V): N 116.272 116.272 119.092 -2.820 RESID 126 (V): C 176.584 176.584 177.219 -0.635 RESID 126 (V): CA 65.369 65.369 65.538 -0.169 RESID 126 (V): CB 29.835 29.835 30.654 -0.819 RESID 126 (V): H 8.968 8.968 8.043 0.925 RESID 127 (G): N 106.453 106.453 108.277 -1.824 RESID 127 (G): C 174.703 174.703 175.623 -0.920 RESID 127 (G): CA 46.759 46.759 47.245 -0.486 RESID 127 (G): H 7.649 7.649 8.356 -0.707 RESID 128 (E): N 121.659 121.659 122.047 -0.388 RESID 128 (E): C 179.564 179.564 178.784 0.780 RESID 128 (E): CA 57.803 57.803 58.962 -1.159 RESID 128 (E): CB 28.427 28.427 29.479 -1.052 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.086 1.433 RESID 129 (I): C 176.160 176.160 177.319 -1.159 RESID 129 (I): CA 64.796 64.796 64.953 -0.157 RESID 129 (I): CB 37.048 37.048 37.566 -0.518 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.467 -2.307 RESID 130 (Y): C 178.253 178.253 177.090 1.163 RESID 130 (Y): CA 55.169 55.169 59.836 -4.667 RESID 130 (Y): CB 35.832 35.832 37.798 -1.966 RESID 130 (Y): H 7.161 7.161 7.637 -0.476 RESID 131 (K): N 116.788 116.788 119.500 -2.712 RESID 131 (K): C 177.725 177.725 178.575 -0.850 RESID 131 (K): CA 59.987 59.987 59.765 0.222 RESID 131 (K): CB 31.065 31.065 32.160 -1.095 RESID 131 (K): H 7.892 7.892 7.820 0.072 RESID 132 (R): N 118.026 118.026 119.650 -1.624 RESID 132 (R): C 179.174 179.174 178.750 0.424 RESID 132 (R): CA 59.443 59.443 59.572 -0.129 RESID 132 (R): CB 28.352 28.352 30.025 -1.673 RESID 132 (R): H 7.443 7.443 7.770 -0.327 RESID 133 (W): N 122.221 122.221 118.565 3.656 RESID 133 (W): C 178.412 178.412 178.950 -0.538 RESID 133 (W): CA 57.964 57.964 58.864 -0.900 RESID 133 (W): CB 28.473 28.473 28.599 -0.127 RESID 133 (W): H 7.838 7.838 7.547 0.291 RESID 134 (I): N 119.651 119.651 120.007 -0.356 RESID 134 (I): C 178.206 178.206 178.262 -0.056 RESID 134 (I): CA 64.967 64.967 65.784 -0.817 RESID 134 (I): CB 36.899 36.899 37.456 -0.558 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.015 1.548 RESID 135 (I): C 178.458 178.458 178.085 0.373 RESID 135 (I): CA 65.746 65.746 65.367 0.379 RESID 135 (I): CB 36.587 36.587 37.689 -1.102 RESID 135 (I): H 8.721 8.721 8.121 0.600 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.046 0.316 RESID 136 (L): CB 40.278 40.278 41.378 -1.100 RESID 136 (L): H 8.195 8.195 8.218 -0.023 RESID 137 (G): N 108.300 108.300 106.770 1.530 RESID 137 (G): C 175.559 175.559 176.139 -0.580 RESID 137 (G): CA 47.114 47.114 47.160 -0.046 RESID 137 (G): H 8.104 8.104 7.996 0.108 RESID 138 (L): N 123.101 123.101 122.552 0.549 RESID 138 (L): C 178.850 178.850 178.645 0.205 RESID 138 (L): CA 57.568 57.568 57.752 -0.184 RESID 138 (L): CB 40.986 40.986 41.594 -0.608 RESID 138 (L): H 9.333 9.333 8.331 1.002 RESID 139 (N): N 117.852 117.852 117.661 0.191 RESID 139 (N): C 177.742 177.742 177.385 0.357 RESID 139 (N): CA 56.533 56.533 56.537 -0.004 RESID 139 (N): CB 38.540 38.540 38.362 0.178 RESID 139 (N): H 8.600 8.600 8.327 0.273 RESID 140 (K): N 119.693 119.693 120.531 -0.838 RESID 140 (K): C 178.941 178.941 179.089 -0.148 RESID 140 (K): CA 59.532 59.532 58.508 1.024 RESID 140 (K): CB 31.590 31.590 32.031 -0.441 RESID 140 (K): H 7.498 7.498 7.569 -0.071 RESID 141 (I): N 120.496 120.496 120.144 0.352 RESID 141 (I): C 178.242 178.242 177.436 0.806 RESID 141 (I): CA 64.715 64.715 65.752 -1.037 RESID 141 (I): CB 37.361 37.361 38.054 -0.693 RESID 141 (I): H 7.830 7.830 7.849 -0.019 RESID 142 (V): N 118.907 118.907 120.050 -1.143 RESID 142 (V): C 178.837 178.837 177.155 1.682 RESID 142 (V): CA 65.073 65.073 65.805 -0.732 RESID 142 (V): CB 30.815 30.815 31.923 -1.108 RESID 142 (V): H 8.405 8.405 8.193 0.212 RESID 143 (R): N 118.053 118.053 117.962 0.091 RESID 143 (R): C 177.905 177.905 178.384 -0.479 RESID 143 (R): CA 57.985 57.985 58.693 -0.708 RESID 143 (R): CB 29.022 29.022 30.438 -1.416 RESID 143 (R): H 7.497 7.497 8.022 -0.525 RESID 144 (M): N 117.938 117.938 118.670 -0.732 RESID 144 (M): C 177.038 177.038 175.958 1.080 RESID 144 (M): CA 57.002 57.002 57.174 -0.172 RESID 144 (M): CB 31.937 31.937 33.862 -1.925 RESID 144 (M): H 7.794 7.794 7.759 0.035 RESID 145 (Y): N 117.996 117.996 115.000 2.996 RESID 145 (Y): C 175.823 175.823 173.697 2.126 RESID 145 (Y): CA 58.392 58.392 58.464 -0.072 RESID 145 (Y): CB 38.055 38.055 35.551 2.504 RESID 145 (Y): H 7.957 7.957 8.046 -0.089 RESID 146 (S): N 117.703 117.703 111.689 6.014 RESID 146 (S): CA 55.843 55.843 55.887 -0.044 RESID 146 (S): CB 62.819 62.819 64.363 -1.544 RESID 146 (S): H 7.816 7.816 7.218 0.598 RESID 147 (P): C 177.307 177.307 176.676 0.631 RESID 147 (P): CA 62.982 62.982 62.960 0.022 RESID 147 (P): CB 31.105 31.105 32.569 -1.464 RESID 148 (T): N 114.189 114.189 112.528 1.661 RESID 148 (T): C 174.384 174.384 172.959 1.425 RESID 148 (T): CA 61.754 61.754 60.600 1.154 RESID 148 (T): CB 69.126 69.126 69.848 -0.722 RESID 148 (T): H 8.243 8.243 7.971 0.272 RESID 149 (S): N 118.039 118.039 115.873 2.166 RESID 149 (S): C 176.049 176.049 173.268 2.781 RESID 149 (S): CA 57.084 57.084 57.581 -0.497 RESID 149 (S): CB 63.773 63.773 65.299 -1.526 RESID 149 (S): H 8.209 8.209 8.264 -0.055 RESID 150 (I): N 123.218 123.218 119.882 3.336 RESID 150 (I): C 175.838 175.838 175.318 0.520 RESID 150 (I): CA 61.409 61.409 62.091 -0.682 RESID 150 (I): CB 37.304 37.304 37.487 -0.183 RESID 150 (I): H 8.462 8.462 8.464 -0.002 RESID 151 (L): N 120.025 120.025 123.256 -3.231 RESID 151 (L): C 177.716 177.716 176.841 0.875 RESID 151 (L): CA 56.064 56.064 57.345 -1.281 RESID 151 (L): CB 40.557 40.557 41.653 -1.096 RESID 151 (L): H 7.571 7.571 8.291 -0.720 RESID 152 (D): N 116.908 116.908 113.248 3.660 RESID 152 (D): C 175.895 175.895 175.613 0.282 RESID 152 (D): CA 53.746 53.746 53.057 0.689 RESID 152 (D): CB 41.286 41.286 40.066 1.220 RESID 152 (D): H 7.630 7.630 8.362 -0.732 RESID 153 (I): N 122.319 122.319 123.887 -1.568 RESID 153 (I): C 173.853 173.853 174.803 -0.950 RESID 153 (I): CA 59.638 59.638 60.877 -1.239 RESID 153 (I): CB 34.747 34.747 35.833 -1.086 RESID 153 (I): H 7.403 7.403 7.367 0.036 RESID 154 (R): N 124.387 124.387 126.021 -1.634 RESID 154 (R): C 175.827 175.827 175.116 0.711 RESID 154 (R): CA 53.765 53.765 53.954 -0.189 RESID 154 (R): CB 31.680 31.680 32.695 -1.015 RESID 154 (R): H 8.139 8.139 7.906 0.233 RESID 155 (Q): N 127.249 127.249 125.419 1.830 RESID 155 (Q): C 177.138 177.138 176.259 0.879 RESID 155 (Q): CA 55.402 55.402 56.171 -0.769 RESID 155 (Q): CB 26.369 26.369 29.011 -2.642 RESID 155 (Q): H 7.672 7.672 7.658 0.014 RESID 156 (G): N 116.938 116.938 113.545 3.393 RESID 156 (G): C 173.487 173.487 174.882 -1.395 RESID 156 (G): CA 44.636 44.636 43.356 1.280 RESID 156 (G): H 9.758 9.758 8.841 0.917 RESID 157 (P): C 177.032 177.032 177.199 -0.167 RESID 157 (P): CA 65.230 65.230 64.669 0.561 RESID 157 (P): CB 29.734 29.734 32.018 -2.284 RESID 158 (K): N 115.461 115.461 115.929 -0.468 RESID 158 (K): C 175.647 175.647 175.709 -0.062 RESID 158 (K): CA 53.583 53.583 55.249 -1.666 RESID 158 (K): CB 31.253 31.253 32.745 -1.492 RESID 158 (K): H 8.450 8.450 8.062 0.388 RESID 159 (E): N 126.095 126.095 122.184 3.911 RESID 159 (E): C 174.613 174.613 174.865 -0.252 RESID 159 (E): CA 53.043 53.043 53.566 -0.523 RESID 159 (E): CB 30.960 30.960 30.313 0.647 RESID 159 (E): H 6.953 6.953 7.558 -0.605 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.215 -0.234 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 124.864 3.423 RESID 161 (F): C 176.802 176.802 176.917 -0.115 RESID 161 (F): CA 62.535 62.535 62.370 0.165 RESID 161 (F): CB 38.448 38.448 39.748 -1.300 RESID 161 (F): H 9.394 9.394 9.164 0.230 RESID 162 (R): N 116.012 116.012 117.368 -1.356 RESID 162 (R): C 177.306 177.306 177.833 -0.527 RESID 162 (R): CA 59.309 59.309 59.080 0.229 RESID 162 (R): CB 28.973 28.973 29.002 -0.029 RESID 162 (R): H 8.971 8.971 8.282 0.689 RESID 163 (D): N 119.311 119.311 120.332 -1.021 RESID 163 (D): C 178.200 178.200 177.690 0.510 RESID 163 (D): CA 56.674 56.674 56.554 0.120 RESID 163 (D): CB 39.404 39.404 40.781 -1.377 RESID 163 (D): H 6.904 6.904 7.728 -0.824 RESID 164 (Y): N 124.751 124.751 121.838 2.913 RESID 164 (Y): C 175.827 175.827 177.618 -1.791 RESID 164 (Y): CA 59.022 59.022 60.899 -1.877 RESID 164 (Y): CB 37.334 37.334 38.215 -0.881 RESID 164 (Y): H 7.530 7.530 7.606 -0.076 RESID 165 (V): N 120.451 120.451 118.881 1.570 RESID 165 (V): C 177.809 177.809 177.715 0.094 RESID 165 (V): CA 65.890 65.890 66.819 -0.928 RESID 165 (V): CB 30.516 30.516 31.093 -0.577 RESID 165 (V): H 8.199 8.199 7.983 0.216 RESID 166 (D): N 117.911 117.911 119.452 -1.541 RESID 166 (D): C 178.810 178.810 178.612 0.198 RESID 166 (D): CA 57.211 57.211 57.402 -0.191 RESID 166 (D): CB 40.419 40.419 40.595 -0.176 RESID 166 (D): H 7.436 7.436 7.763 -0.327 RESID 167 (R): N 119.417 119.417 119.469 -0.052 RESID 167 (R): C 178.956 178.956 178.676 0.280 RESID 167 (R): CA 59.500 59.500 58.955 0.545 RESID 167 (R): CB 29.748 29.748 29.798 -0.050 RESID 167 (R): H 7.846 7.846 7.924 -0.078 RESID 168 (F): N 124.802 124.802 121.496 3.306 RESID 168 (F): C 177.173 177.173 177.075 0.098 RESID 168 (F): CA 61.738 61.738 61.884 -0.146 RESID 168 (F): CB 38.397 38.397 38.753 -0.356 RESID 168 (F): H 8.937 8.937 8.566 0.371 RESID 169 (Y): N 116.773 116.773 119.563 -2.790 RESID 169 (Y): C 178.933 178.933 177.293 1.640 RESID 169 (Y): CA 62.795 62.795 61.670 1.125 RESID 169 (Y): CB 36.463 36.463 38.567 -2.104 RESID 169 (Y): H 8.588 8.588 8.709 -0.121 RESID 170 (K): N 121.137 121.137 119.612 1.525 RESID 170 (K): C 179.460 179.460 178.953 0.507 RESID 170 (K): CA 59.469 59.469 59.824 -0.355 RESID 170 (K): CB 31.416 31.416 32.292 -0.876 RESID 170 (K): H 8.188 8.188 8.334 -0.146 RESID 171 (T): N 117.164 117.164 116.361 0.803 RESID 171 (T): C 175.757 175.757 176.541 -0.784 RESID 171 (T): CA 65.985 65.985 66.270 -0.285 RESID 171 (T): CB 67.866 67.866 68.685 -0.819 RESID 171 (T): H 7.593 7.593 7.844 -0.251 RESID 172 (L): N 122.652 122.652 122.542 0.110 RESID 172 (L): C 178.272 178.272 178.042 0.230 RESID 172 (L): CA 57.093 57.093 57.510 -0.416 RESID 172 (L): CB 41.061 41.061 41.401 -0.340 RESID 172 (L): H 7.822 7.822 8.069 -0.247 RESID 173 (R): N 116.836 116.836 117.812 -0.976 RESID 173 (R): C 177.861 177.861 177.695 0.166 RESID 173 (R): CA 57.454 57.454 57.927 -0.473 RESID 173 (R): CB 28.836 28.836 29.444 -0.608 RESID 173 (R): H 7.868 7.868 7.902 -0.034 RESID 174 (A): N 122.072 122.072 118.642 3.430 RESID 174 (A): C 178.754 178.754 177.260 1.494 RESID 174 (A): CA 53.140 53.140 52.305 0.835 RESID 174 (A): CB 17.696 17.696 19.125 -1.429 RESID 174 (A): H 7.502 7.502 7.236 0.266 RESID 175 (E): N 118.608 118.608 119.625 -1.017 RESID 175 (E): CA 56.862 56.862 55.251 1.611 RESID 175 (E): CB 29.061 29.061 30.536 -1.475 RESID 175 (E): H 7.891 7.891 7.333 0.558 RESID 176 (Q): C 176.010 176.010 174.330 1.680 RESID 176 (Q): CA 55.871 55.871 54.751 1.121 RESID 176 (Q): CB 27.612 27.612 27.093 0.519 RESID 177 (A): N 123.211 123.211 124.656 -1.445 RESID 177 (A): C 177.935 177.935 175.985 1.950 RESID 177 (A): CA 52.492 52.492 50.906 1.586 RESID 177 (A): CB 18.267 18.267 21.156 -2.889 RESID 177 (A): H 7.910 7.910 7.714 0.196 RESID 178 (S): N 114.405 114.405 114.286 0.119 RESID 178 (S): C 174.829 174.829 176.455 -1.626 RESID 178 (S): CA 57.818 57.818 58.023 -0.205 RESID 178 (S): CB 63.324 63.324 64.447 -1.123 RESID 178 (S): H 8.050 8.050 8.426 -0.376 RESID 179 (Q): N 121.601 121.601 122.626 -1.025 RESID 179 (Q): CA 56.477 56.477 59.235 -2.758 RESID 179 (Q): CB 28.612 28.612 28.669 -0.057 RESID 179 (Q): H 8.387 8.387 8.944 -0.557 RESID 182 (K): C 177.038 177.038 178.839 -1.801 RESID 183 (N): N 119.440 119.440 118.908 0.532 RESID 183 (N): C 175.535 175.535 177.091 -1.556 RESID 183 (N): CA 53.510 53.510 56.062 -2.552 RESID 183 (N): CB 38.063 38.063 38.281 -0.218 RESID 183 (N): H 8.361 8.361 8.304 0.057 RESID 184 (A): N 123.874 123.874 122.118 1.756 RESID 184 (A): C 178.395 178.395 179.453 -1.058 RESID 184 (A): CA 53.252 53.252 55.089 -1.837 RESID 184 (A): CB 18.013 18.013 18.291 -0.278 RESID 184 (A): H 8.113 8.113 7.622 0.491 RESID 185 (A): N 122.374 122.374 121.247 1.127 RESID 185 (A): C 179.011 179.011 179.391 -0.380 RESID 185 (A): CA 52.991 52.991 55.585 -2.594 RESID 185 (A): CB 17.509 17.509 18.442 -0.933 RESID 185 (A): H 8.228 8.228 7.851 0.377 RESID 186 (T): N 114.868 114.868 111.389 3.479 RESID 186 (T): C 175.524 175.524 176.592 -1.068 RESID 186 (T): CA 64.805 64.805 65.909 -1.104 RESID 186 (T): CB 68.599 68.599 68.814 -0.215 RESID 186 (T): H 8.065 8.065 8.012 0.053 RESID 187 (E): N 120.429 120.429 121.081 -0.652 RESID 187 (E): C 177.966 177.966 177.767 0.199 RESID 187 (E): CA 59.121 59.121 58.605 0.516 RESID 187 (E): CB 28.388 28.388 30.292 -1.904 RESID 187 (E): H 8.501 8.501 8.157 0.344 RESID 188 (T): N 113.138 113.138 110.006 3.132 RESID 188 (T): C 176.432 176.432 175.869 0.563 RESID 188 (T): CA 64.518 64.518 63.367 1.151 RESID 188 (T): CB 68.412 68.412 70.460 -2.048 RESID 188 (T): H 7.655 7.655 8.182 -0.527 RESID 189 (L): N 123.675 123.675 124.820 -1.145 RESID 189 (L): C 177.464 177.464 177.692 -0.228 RESID 189 (L): CA 57.020 57.020 57.953 -0.933 RESID 189 (L): CB 41.061 41.061 41.755 -0.694 RESID 189 (L): H 7.774 7.774 7.770 0.004 RESID 190 (L): N 119.986 119.986 119.316 0.670 RESID 190 (L): C 180.380 180.380 177.861 2.519 RESID 190 (L): CA 57.020 57.020 57.331 -0.311 RESID 190 (L): CB 40.622 40.622 41.237 -0.615 RESID 190 (L): H 7.555 7.555 7.628 -0.073 RESID 191 (V): N 117.204 117.204 114.634 2.570 RESID 191 (V): C 177.419 177.419 178.815 -1.396 RESID 191 (V): CA 65.633 65.633 65.382 0.251 RESID 191 (V): CB 30.956 30.956 31.703 -0.748 RESID 191 (V): H 7.362 7.362 7.439 -0.077 RESID 192 (Q): N 117.410 117.410 121.342 -3.932 RESID 192 (Q): C 177.688 177.688 177.699 -0.011 RESID 192 (Q): CA 58.390 58.390 58.560 -0.170 RESID 192 (Q): CB 27.993 27.993 28.619 -0.626 RESID 192 (Q): H 7.833 7.833 8.564 -0.731 RESID 193 (N): N 115.828 115.828 115.265 0.563 RESID 193 (N): C 174.885 174.885 173.957 0.928 RESID 193 (N): CA 52.412 52.412 52.776 -0.365 RESID 193 (N): CB 37.762 37.762 39.209 -1.448 RESID 193 (N): H 7.754 7.754 8.429 -0.675 RESID 194 (A): N 124.973 124.973 122.694 2.279 RESID 194 (A): C 175.707 175.707 176.757 -1.050 RESID 194 (A): CA 51.299 51.299 51.922 -0.623 RESID 194 (A): CB 17.899 17.899 19.593 -1.694 RESID 194 (A): H 7.223 7.223 7.476 -0.253 RESID 195 (N): N 119.681 119.681 119.756 -0.075 RESID 195 (N): C 172.979 172.979 175.358 -2.379 RESID 195 (N): CA 50.977 50.977 52.249 -1.272 RESID 195 (N): CB 34.826 34.826 37.695 -2.869 RESID 195 (N): H 8.998 8.998 8.345 0.653 RESID 196 (P): C 178.957 178.957 178.174 0.783 RESID 196 (P): CA 66.313 66.313 66.027 0.286 RESID 196 (P): CB 31.188 31.188 31.795 -0.607 RESID 197 (D): N 115.972 115.972 116.192 -0.220 RESID 197 (D): C 179.114 179.114 178.245 0.869 RESID 197 (D): CA 56.882 56.882 56.292 0.590 RESID 197 (D): CB 40.323 40.323 40.743 -0.420 RESID 197 (D): H 7.626 7.626 9.229 -1.603 RESID 198 (C): N 116.920 116.920 119.986 -3.066 RESID 198 (C): C 176.548 176.548 176.001 0.547 RESID 198 (C): CA 63.112 63.112 61.535 1.577 RESID 198 (C): CB 27.065 27.065 27.722 -0.657 RESID 198 (C): H 8.484 8.484 7.944 0.540 RESID 199 (K): N 122.047 122.047 121.161 0.886 RESID 199 (K): C 178.115 178.115 178.574 -0.459 RESID 199 (K): CA 60.964 60.964 60.105 0.860 RESID 199 (K): CB 31.374 31.374 32.381 -1.007 RESID 199 (K): H 9.403 9.403 8.595 0.808 RESID 200 (T): N 113.368 113.368 112.645 0.723 RESID 200 (T): C 176.421 176.421 176.560 -0.139 RESID 200 (T): CA 66.219 66.219 65.761 0.458 RESID 200 (T): CB 68.305 68.305 68.409 -0.104 RESID 200 (T): H 7.513 7.513 7.698 -0.185 RESID 201 (I): N 122.754 122.754 121.756 0.998 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.969 -0.002 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.056 -0.339 RESID 202 (L): N 119.172 119.172 120.423 -1.251 RESID 202 (L): C 180.658 180.658 178.972 1.686 RESID 202 (L): CA 57.088 57.088 57.714 -0.626 RESID 202 (L): CB 40.987 40.987 41.431 -0.444 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.412 0.952 RESID 203 (K): C 178.347 178.347 177.103 1.244 RESID 203 (K): CA 58.297 58.297 57.904 0.393 RESID 203 (K): CB 30.704 30.704 32.572 -1.868 RESID 203 (K): H 8.407 8.407 8.453 -0.046 RESID 204 (A): N 120.509 120.509 121.030 -0.521 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.419 -0.343 RESID 205 (L): N 118.566 118.566 120.262 -1.696 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.114 1.776 RESID 205 (L): CB 41.396 41.396 42.803 -1.407 RESID 205 (L): H 7.325 7.325 7.188 0.137 RESID 206 (G): N 104.977 104.977 107.534 -2.557 RESID 206 (G): C 171.732 171.732 175.022 -3.290 RESID 206 (G): CA 43.912 43.912 44.320 -0.408 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.597 0.506 RESID 207 (P): CA 63.017 63.017 63.921 -0.904 RESID 207 (P): CB 30.945 30.945 32.107 -1.162 RESID 208 (G): N 109.990 109.990 106.982 3.008 RESID 208 (G): C 174.548 174.548 173.579 0.969 RESID 208 (G): CA 44.911 44.911 44.448 0.463 RESID 208 (G): H 8.660 8.660 8.291 0.369 RESID 209 (A): N 123.671 123.671 124.914 -1.243 RESID 209 (A): C 177.737 177.737 177.456 0.281 RESID 209 (A): CA 52.003 52.003 52.457 -0.454 RESID 209 (A): CB 18.649 18.649 19.464 -0.815 RESID 209 (A): H 7.060 7.060 7.809 -0.749 RESID 210 (T): N 113.573 113.573 118.763 -5.190 RESID 210 (T): C 175.876 175.876 175.913 -0.037 RESID 210 (T): CA 59.969 59.969 61.240 -1.271 RESID 210 (T): CB 70.921 70.921 70.069 0.852 RESID 210 (T): H 8.509 8.509 7.817 0.692 RESID 211 (L): N 122.818 122.818 125.813 -2.995 RESID 211 (L): C 179.156 179.156 178.390 0.766 RESID 211 (L): CA 57.717 57.717 58.341 -0.624 RESID 211 (L): CB 40.094 40.094 41.512 -1.418 RESID 211 (L): H 8.808 8.808 8.729 0.079 RESID 212 (E): N 117.954 117.954 118.406 -0.452 RESID 212 (E): C 179.562 179.562 178.989 0.573 RESID 212 (E): CA 59.912 59.912 60.107 -0.195 RESID 212 (E): CB 28.175 28.175 28.844 -0.669 RESID 212 (E): H 8.486 8.486 8.946 -0.460 RESID 213 (E): N 120.923 120.923 119.127 1.796 RESID 213 (E): C 180.145 180.145 179.220 0.925 RESID 213 (E): CA 59.008 59.008 59.335 -0.327 RESID 213 (E): CB 28.702 28.702 29.331 -0.629 RESID 213 (E): H 7.686 7.686 7.443 0.243 RESID 214 (M): N 120.367 120.367 119.076 1.291 RESID 214 (M): C 177.479 177.479 178.412 -0.933 RESID 214 (M): CA 59.799 59.799 59.754 0.045 RESID 214 (M): CB 32.189 32.189 32.679 -0.490 RESID 214 (M): H 8.438 8.438 8.439 -0.001 RESID 215 (M): N 117.265 117.265 119.337 -2.072 RESID 215 (M): C 179.727 179.727 178.150 1.577 RESID 215 (M): CA 58.940 58.940 58.568 0.372 RESID 215 (M): CB 31.807 31.807 32.101 -0.294 RESID 215 (M): H 8.680 8.680 8.401 0.279 RESID 216 (T): N 117.065 117.065 114.991 2.074 RESID 216 (T): C 176.723 176.723 177.063 -0.340 RESID 216 (T): CA 66.075 66.075 66.469 -0.395 RESID 216 (T): CB 68.120 68.120 68.747 -0.627 RESID 216 (T): H 8.238 8.238 8.034 0.204 RESID 217 (A): N 123.284 123.284 124.564 -1.280 RESID 217 (A): C 179.598 179.598 178.605 0.993 RESID 217 (A): CA 54.428 54.428 54.437 -0.009 RESID 217 (A): CB 18.026 18.026 18.526 -0.500 RESID 217 (A): H 7.900 7.900 8.175 -0.275 RESID 218 (C): N 111.318 111.318 116.338 -5.020 RESID 218 (C): C 175.569 175.569 174.060 1.509 RESID 218 (C): CA 59.945 59.945 57.895 2.050 RESID 218 (C): CB 27.627 27.627 28.171 -0.544 RESID 218 (C): H 7.318 7.318 7.664 -0.346 RESID 219 (Q): N 122.549 122.549 121.408 1.141 RESID 219 (Q): C 176.515 176.515 176.292 0.223 RESID 219 (Q): CA 57.863 57.863 57.309 0.554 RESID 219 (Q): CB 27.685 27.685 28.916 -1.231 RESID 219 (Q): H 7.437 7.437 7.428 0.009 RESID 220 (G): N 110.115 110.115 113.856 -3.741 RESID 220 (G): C 174.546 174.546 174.036 0.510 RESID 220 (G): CA 44.931 44.931 45.429 -0.498 RESID 220 (G): H 8.555 8.555 8.691 -0.136 N HA C CA CB H RESID 3 (V): -0.408 ----- -0.291 -1.851 -2.163 -0.120 RESID 4 (Q): 0.696 ----- 1.027 0.136 -0.809 -0.258 RESID 5 (N): 1.006 ----- 0.013 -3.432 -0.937 0.040 RESID 6 (L): -2.858 ----- 1.366 -0.249 -1.429 -0.466 RESID 7 (Q): -1.600 ----- -0.081 0.261 -0.483 -0.453 RESID 8 (G): 0.654 ----- 0.239 -0.064 ----- 0.467 RESID 9 (Q): 1.033 ----- -0.329 -1.201 -0.671 -0.184 RESID 10 (M): -1.522 ----- -0.059 -0.632 -0.686 -0.216 RESID 11 (V): -3.580 ----- 0.015 0.266 -1.663 0.051 RESID 12 (H): -1.504 ----- ----- 1.236 0.894 0.168 RESID 13 (Q): -0.967 ----- 0.210 -0.254 0.655 0.104 RESID 14 (A): -2.635 ----- 0.150 -0.482 -1.576 0.102 RESID 15 (I): -0.344 ----- -1.870 -0.274 -0.682 -0.281 RESID 16 (S): 1.225 ----- -0.006 -0.863 -1.180 -0.026 RESID 17 (P): ----- ----- 0.667 -0.364 -0.727 ----- RESID 18 (R): -0.049 ----- 0.665 -0.367 -0.643 0.261 RESID 19 (T): 1.142 ----- -0.716 -1.095 -0.705 0.227 RESID 20 (L): 0.037 ----- -0.283 -0.775 -1.273 -0.460 RESID 21 (N): -1.276 ----- -0.112 -0.910 -0.547 0.178 RESID 22 (A): -1.231 ----- ----- -0.691 -0.719 -0.343 RESID 23 (W): ----- ----- -2.210 -2.095 -0.545 ----- RESID 24 (V): 0.061 ----- 0.415 0.014 -0.553 0.084 RESID 25 (K): -3.470 ----- 0.044 -1.043 -1.541 0.174 RESID 26 (V): ----- ----- -0.523 -1.092 ----- ----- RESID 27 (V): 1.642 ----- 1.229 -0.856 -0.929 -0.153 RESID 28 (E): 1.016 ----- -0.642 -0.514 -0.553 0.591 RESID 29 (E): -2.163 ----- -0.371 -0.080 -0.355 -0.040 RESID 30 (K): -4.145 ----- 0.956 0.904 1.540 -0.013 RESID 31 (A): 0.036 ----- -3.124 -2.101 -1.823 0.385 RESID 32 (F): -0.061 ----- 0.436 2.829 -1.532 -0.261 RESID 33 (S): -5.171 ----- -1.142 -0.307 0.251 -0.345 RESID 34 (P): ----- ----- 0.208 0.361 -0.980 ----- RESID 35 (E): 0.509 ----- -1.170 -0.655 0.297 -0.244 RESID 36 (V): -2.537 ----- -1.166 -1.520 -0.542 0.162 RESID 37 (I): -0.936 ----- 0.403 0.023 -1.430 -0.084 RESID 38 (P): ----- ----- 1.352 -1.045 -1.756 ----- RESID 39 (M): -0.757 ----- -1.109 0.078 -0.685 -0.589 RESID 40 (F): -0.155 ----- 1.437 -0.199 -1.243 -0.141 RESID 41 (S): 0.221 ----- 0.342 1.127 ----- 0.320 RESID 42 (A): -0.292 ----- 0.115 -0.284 -1.460 0.273 RESID 44 (S): 0.223 ----- 0.546 -0.052 -0.278 -0.202 RESID 45 (E): 1.942 ----- 0.554 0.199 -1.247 -0.179 RESID 46 (G): 3.528 ----- 0.551 0.170 ----- 0.634 RESID 47 (A): -4.630 ----- 1.167 0.663 -0.143 -0.098 RESID 48 (T): -6.591 ----- -0.088 -0.775 0.473 0.675 RESID 49 (P): ----- ----- -1.580 0.435 -1.925 ----- RESID 50 (Q): -0.837 ----- 0.927 0.680 0.066 0.071 RESID 51 (D): 0.098 ----- -0.804 -0.089 0.163 0.238 RESID 52 (L): 0.441 ----- -0.013 -0.383 -2.287 -0.261 RESID 53 (N): 0.730 ----- 0.534 -0.115 -1.740 0.222 RESID 54 (T): 2.153 ----- 0.238 -0.092 -1.194 0.363 RESID 55 (M): 0.094 ----- 0.090 0.377 -0.441 -0.078 RESID 56 (L): 0.045 ----- -0.117 -0.486 -1.190 0.471 RESID 57 (N): -1.002 ----- -0.251 -1.553 -1.170 -0.182 RESID 58 (T): -3.265 ----- -0.978 -1.630 -0.157 -0.349 RESID 59 (V): 5.055 ----- -1.010 2.038 -1.290 -0.209 RESID 60 (G): 2.640 ----- -0.842 -2.375 ----- 0.633 RESID 61 (G): 0.501 ----- -1.471 -1.078 ----- -0.189 RESID 62 (H): -2.803 ----- ----- -0.643 0.565 0.445 RESID 63 (Q): -4.887 ----- 1.064 0.342 -1.485 0.362 RESID 64 (A): 0.378 ----- 1.568 -0.605 -1.082 0.218 RESID 65 (A): 0.302 ----- -0.070 -0.600 -1.043 -0.306 RESID 66 (M): -3.023 ----- 1.382 -2.812 -2.900 -0.156 RESID 67 (Q): 1.262 ----- 0.226 -0.798 -1.958 -0.068 RESID 68 (M): 1.486 ----- 0.520 2.224 0.158 -0.178 RESID 69 (L): 3.084 ----- -0.537 0.508 -0.372 -0.202 RESID 70 (K): -0.684 ----- 0.144 -0.867 -1.466 -0.053 RESID 71 (E): 1.306 ----- 0.107 -0.064 -0.807 0.220 RESID 72 (T): 0.068 ----- -0.496 -0.433 -0.649 0.053 RESID 73 (I): 0.917 ----- -0.757 -0.713 -0.880 -0.257 RESID 74 (N): -0.684 ----- 1.204 -0.960 -1.328 -0.367 RESID 75 (E): 2.107 ----- 0.787 -0.640 -1.065 0.055 RESID 76 (E): 2.122 ----- 0.966 -0.681 -2.301 -0.008 RESID 77 (A): 3.024 ----- -0.698 -0.441 -1.349 0.304 RESID 78 (A): -0.513 ----- 1.131 -0.409 -1.474 -0.241 RESID 79 (E): 1.987 ----- 0.111 -0.862 -1.261 -0.037 RESID 80 (W): -1.373 ----- 1.698 0.645 -0.840 -0.445 RESID 81 (D): 1.163 ----- 0.197 0.273 -1.427 -0.013 RESID 82 (R): 2.340 ----- -0.450 0.511 -0.429 0.374 RESID 83 (L): -0.556 ----- -0.469 -1.756 -0.805 -0.173 RESID 84 (H): 1.654 ----- ----- -0.072 -2.263 -0.106 RESID 85 (P): ----- ----- 0.427 0.235 -1.270 ----- RESID 86 (V): 1.055 ----- 0.925 -0.922 -0.249 -0.123 RESID 87 (H): -0.105 ----- ----- -0.088 -1.668 0.301 RESID 88 (A): -0.652 ----- -0.415 -0.692 -1.082 -0.077 RESID 89 (G): 0.222 ----- -1.693 -0.125 ----- -0.288 RESID 90 (P): ----- ----- 0.694 0.006 -1.232 ----- RESID 91 (I): 0.099 ----- -0.349 -0.045 -0.192 0.041 RESID 92 (A): 0.147 ----- -1.898 -0.866 -1.445 -0.102 RESID 93 (P): ----- ----- 0.984 -0.874 -1.247 ----- RESID 94 (G): 8.551 ----- 0.356 -0.042 ----- 0.474 RESID 95 (Q): 1.517 ----- 0.061 -0.199 -2.549 -0.101 RESID 96 (M): 1.316 ----- 0.629 0.050 -1.627 0.013 RESID 97 (R): -2.905 ----- -0.971 -1.700 -2.361 0.085 RESID 98 (E): -1.558 ----- -0.480 -1.040 -0.897 -0.092 RESID 99 (P): ----- ----- 0.775 0.202 ----- ----- RESID 100 (R): 1.617 ----- -0.017 -2.392 -2.150 1.095 RESID 101 (G): 7.892 ----- -0.024 0.619 ----- 2.329 RESID 102 (S): -0.481 ----- 1.113 -0.720 -1.007 0.766 RESID 103 (D): -0.460 ----- 1.714 -0.612 0.230 -0.051 RESID 104 (I): 7.077 ----- -3.802 1.294 -1.719 -0.089 RESID 105 (A): -5.710 ----- -0.326 -1.536 -1.552 -0.654 RESID 106 (G): -4.331 ----- -1.771 -0.818 ----- -0.367 RESID 107 (T): -1.358 ----- 1.223 -1.480 -0.749 0.233 RESID 108 (T): -5.416 ----- -0.712 -1.146 -0.909 -0.521 RESID 109 (S): -3.612 ----- 0.907 -3.591 1.205 -0.861 RESID 110 (T): -3.825 ----- 0.422 -2.492 0.540 0.454 RESID 111 (L): -2.745 ----- -0.061 -1.344 -1.578 0.131 RESID 112 (Q): -1.813 ----- 1.775 -0.589 -0.913 -0.654 RESID 113 (E): 2.512 ----- -1.294 -0.978 -0.378 -0.886 RESID 114 (Q): -1.392 ----- -0.531 0.209 -1.973 -0.271 RESID 115 (I): -1.579 ----- 1.405 0.205 -0.438 -0.070 RESID 116 (G): 3.317 ----- -0.723 -0.138 ----- -0.120 RESID 117 (W): -1.588 ----- 0.702 1.929 -2.450 0.156 RESID 118 (M): -1.161 ----- 0.122 0.442 0.911 0.097 RESID 119 (T): -2.914 ----- -0.794 -1.127 -0.102 0.010 RESID 120 (H): 0.054 ----- ----- -0.333 -3.065 -0.558 RESID 121 (N): -0.588 ----- -1.210 -2.481 0.470 -0.333 RESID 123 (P): ----- ----- 1.238 0.466 -0.446 ----- RESID 124 (I): 0.574 ----- 1.580 0.670 -1.161 -0.380 RESID 125 (P): ----- ----- -0.085 0.384 -2.259 ----- RESID 126 (V): -2.820 ----- -0.635 -0.169 -0.819 0.925 RESID 127 (G): -1.824 ----- -0.920 -0.486 ----- -0.707 RESID 128 (E): -0.388 ----- 0.780 -1.159 -1.052 -0.080 RESID 129 (I): 1.433 ----- -1.159 -0.157 -0.518 0.060 RESID 130 (Y): -2.307 ----- 1.163 -4.667 -1.966 -0.476 RESID 131 (K): -2.712 ----- -0.850 0.222 -1.095 0.072 RESID 132 (R): -1.624 ----- 0.424 -0.129 -1.673 -0.327 RESID 133 (W): 3.656 ----- -0.538 -0.900 -0.127 0.291 RESID 134 (I): -0.356 ----- -0.056 -0.817 -0.558 0.445 RESID 135 (I): 1.548 ----- 0.373 0.379 -1.102 0.600 RESID 136 (L): 1.994 ----- 1.825 0.316 -1.100 -0.023 RESID 137 (G): 1.530 ----- -0.580 -0.046 ----- 0.108 RESID 138 (L): 0.549 ----- 0.205 -0.184 -0.608 1.002 RESID 139 (N): 0.191 ----- 0.357 -0.004 0.178 0.273 RESID 140 (K): -0.838 ----- -0.148 1.024 -0.441 -0.071 RESID 141 (I): 0.352 ----- 0.806 -1.037 -0.693 -0.019 RESID 142 (V): -1.143 ----- 1.682 -0.732 -1.108 0.212 RESID 143 (R): 0.091 ----- -0.479 -0.708 -1.416 -0.525 RESID 144 (M): -0.732 ----- 1.080 -0.172 -1.925 0.035 RESID 145 (Y): 2.996 ----- 2.126 -0.072 2.504 -0.089 RESID 146 (S): 6.014 ----- ----- -0.044 -1.544 0.598 RESID 147 (P): ----- ----- 0.631 0.022 -1.464 ----- RESID 148 (T): 1.661 ----- 1.425 1.154 -0.722 0.272 RESID 149 (S): 2.166 ----- 2.781 -0.497 -1.526 -0.055 RESID 150 (I): 3.336 ----- 0.520 -0.682 -0.183 -0.002 RESID 151 (L): -3.231 ----- 0.875 -1.281 -1.096 -0.720 RESID 152 (D): 3.660 ----- 0.282 0.689 1.220 -0.732 RESID 153 (I): -1.568 ----- -0.950 -1.239 -1.086 0.036 RESID 154 (R): -1.634 ----- 0.711 -0.189 -1.015 0.233 RESID 155 (Q): 1.830 ----- 0.879 -0.769 -2.642 0.014 RESID 156 (G): 3.393 ----- -1.395 1.280 ----- 0.917 RESID 157 (P): ----- ----- -0.167 0.561 -2.284 ----- RESID 158 (K): -0.468 ----- -0.062 -1.666 -1.492 0.388 RESID 159 (E): 3.911 ----- -0.252 -0.523 0.647 -0.605 RESID 160 (P): ----- ----- 0.600 -0.234 -0.570 ----- RESID 161 (F): 3.423 ----- -0.115 0.165 -1.300 0.230 RESID 162 (R): -1.356 ----- -0.527 0.229 -0.029 0.689 RESID 163 (D): -1.021 ----- 0.510 0.120 -1.377 -0.824 RESID 164 (Y): 2.913 ----- -1.791 -1.877 -0.881 -0.076 RESID 165 (V): 1.570 ----- 0.094 -0.928 -0.577 0.216 RESID 166 (D): -1.541 ----- 0.198 -0.191 -0.176 -0.327 RESID 167 (R): -0.052 ----- 0.280 0.545 -0.050 -0.078 RESID 168 (F): 3.306 ----- 0.098 -0.146 -0.356 0.371 RESID 169 (Y): -2.790 ----- 1.640 1.125 -2.104 -0.121 RESID 170 (K): 1.525 ----- 0.507 -0.355 -0.876 -0.146 RESID 171 (T): 0.803 ----- -0.784 -0.285 -0.819 -0.251 RESID 172 (L): 0.110 ----- 0.230 -0.416 -0.340 -0.247 RESID 173 (R): -0.976 ----- 0.166 -0.473 -0.608 -0.034 RESID 174 (A): 3.430 ----- 1.494 0.835 -1.429 0.266 RESID 175 (E): -1.017 ----- ----- 1.611 -1.475 0.558 RESID 176 (Q): ----- ----- 1.680 1.121 0.519 ----- RESID 177 (A): -1.445 ----- 1.950 1.586 -2.889 0.196 RESID 178 (S): 0.119 ----- -1.626 -0.205 -1.123 -0.376 RESID 179 (Q): -1.025 ----- ----- -2.758 -0.057 -0.557 RESID 182 (K): ----- ----- -1.801 ----- ----- ----- RESID 183 (N): 0.532 ----- -1.556 -2.552 -0.218 0.057 RESID 184 (A): 1.756 ----- -1.058 -1.837 -0.278 0.491 RESID 185 (A): 1.127 ----- -0.380 -2.594 -0.933 0.377 RESID 186 (T): 3.479 ----- -1.068 -1.104 -0.215 0.053 RESID 187 (E): -0.652 ----- 0.199 0.516 -1.904 0.344 RESID 188 (T): 3.132 ----- 0.563 1.151 -2.048 -0.527 RESID 189 (L): -1.145 ----- -0.228 -0.933 -0.694 0.004 RESID 190 (L): 0.670 ----- 2.519 -0.311 -0.615 -0.073 RESID 191 (V): 2.570 ----- -1.396 0.251 -0.748 -0.077 RESID 192 (Q): -3.932 ----- -0.011 -0.170 -0.626 -0.731 RESID 193 (N): 0.563 ----- 0.928 -0.365 -1.448 -0.675 RESID 194 (A): 2.279 ----- -1.050 -0.623 -1.694 -0.253 RESID 195 (N): -0.075 ----- -2.379 -1.272 -2.869 0.653 RESID 196 (P): ----- ----- 0.783 0.286 -0.607 ----- RESID 197 (D): -0.220 ----- 0.869 0.590 -0.420 -1.603 RESID 198 (C): -3.066 ----- 0.547 1.577 -0.657 0.540 RESID 199 (K): 0.886 ----- -0.459 0.860 -1.007 0.808 RESID 200 (T): 0.723 ----- -0.139 0.458 -0.104 -0.185 RESID 201 (I): 0.998 ----- 0.119 -0.002 -0.585 -0.339 RESID 202 (L): -1.251 ----- 1.686 -0.626 -0.444 -0.081 RESID 203 (K): 0.952 ----- 1.244 0.393 -1.868 -0.046 RESID 204 (A): -0.521 ----- 1.203 1.149 -1.833 -0.343 RESID 205 (L): -1.696 ----- 0.981 1.776 -1.407 0.137 RESID 206 (G): -2.557 ----- -3.290 -0.408 ----- -0.994 RESID 207 (P): ----- ----- 0.506 -0.904 -1.162 ----- RESID 208 (G): 3.008 ----- 0.969 0.463 ----- 0.369 RESID 209 (A): -1.243 ----- 0.281 -0.454 -0.815 -0.749 RESID 210 (T): -5.190 ----- -0.037 -1.271 0.852 0.692 RESID 211 (L): -2.995 ----- 0.766 -0.624 -1.418 0.079 RESID 212 (E): -0.452 ----- 0.573 -0.195 -0.669 -0.460 RESID 213 (E): 1.796 ----- 0.925 -0.327 -0.629 0.243 RESID 214 (M): 1.291 ----- -0.933 0.045 -0.490 -0.001 RESID 215 (M): -2.072 ----- 1.577 0.372 -0.294 0.279 RESID 216 (T): 2.074 ----- -0.340 -0.395 -0.627 0.204 RESID 217 (A): -1.280 ----- 0.993 -0.009 -0.500 -0.275 RESID 218 (C): -5.020 ----- 1.509 2.050 -0.544 -0.346 RESID 219 (Q): 1.141 ----- 0.223 0.554 -1.231 0.009 RESID 220 (G): -3.741 ----- 0.510 -0.498 ----- -0.136 DATA CS_STAT_INFO N RMS: 2.423 ppm Count: 196 Average Difference: 0.029 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 206 Average Difference: -0.103 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 214 Average Difference: 0.330 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 196 Average Difference: 0.927 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 196 Average Difference: 0.004 +/- 0.432 ppm ############################################################################ For conformer 92: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.953 4.838 RESID 2 (I): C 175.063 175.063 174.597 0.466 RESID 2 (I): CA 60.065 60.065 59.673 0.392 RESID 2 (I): CB 36.867 36.867 41.269 -4.402 RESID 2 (I): H 8.831 8.831 7.983 0.848 RESID 3 (V): N 123.354 123.354 123.572 -0.218 RESID 3 (V): C 173.617 173.617 173.903 -0.286 RESID 3 (V): CA 58.823 58.823 60.638 -1.815 RESID 3 (V): CB 34.329 34.329 36.437 -2.108 RESID 3 (V): H 8.860 8.860 9.029 -0.169 RESID 4 (Q): N 122.481 122.481 122.047 0.434 RESID 4 (Q): C 176.888 176.888 175.663 1.225 RESID 4 (Q): CA 54.550 54.550 54.605 -0.056 RESID 4 (Q): CB 29.830 29.830 30.740 -0.910 RESID 4 (Q): H 8.296 8.296 8.517 -0.221 RESID 5 (N): N 124.947 124.947 123.062 1.885 RESID 5 (N): C 177.119 177.119 177.401 -0.282 RESID 5 (N): CA 50.735 50.735 53.638 -2.903 RESID 5 (N): CB 38.044 38.044 39.534 -1.490 RESID 5 (N): H 8.826 8.826 8.787 0.039 RESID 6 (L): N 119.183 119.183 124.246 -5.063 RESID 6 (L): C 178.117 178.117 176.960 1.157 RESID 6 (L): CA 56.988 56.988 57.174 -0.186 RESID 6 (L): CB 40.486 40.486 42.075 -1.589 RESID 6 (L): H 8.105 8.105 8.687 -0.582 RESID 7 (Q): N 116.388 116.388 117.659 -1.271 RESID 7 (Q): C 176.227 176.227 176.140 0.087 RESID 7 (Q): CA 55.791 55.791 55.523 0.268 RESID 7 (Q): CB 27.704 27.704 28.753 -1.049 RESID 7 (Q): H 7.501 7.501 8.208 -0.707 RESID 8 (G): N 108.183 108.183 106.762 1.421 RESID 8 (G): C 174.173 174.173 173.980 0.193 RESID 8 (G): CA 45.064 45.064 45.145 -0.081 RESID 8 (G): H 8.026 8.026 7.625 0.401 RESID 9 (Q): N 120.487 120.487 119.317 1.170 RESID 9 (Q): C 175.131 175.131 175.541 -0.410 RESID 9 (Q): CA 53.886 53.886 55.156 -1.270 RESID 9 (Q): CB 28.735 28.735 29.214 -0.479 RESID 9 (Q): H 7.851 7.851 8.034 -0.183 RESID 10 (M): N 121.210 121.210 123.092 -1.882 RESID 10 (M): C 175.932 175.932 176.345 -0.413 RESID 10 (M): CA 53.785 53.785 54.246 -0.461 RESID 10 (M): CB 30.347 30.347 31.032 -0.685 RESID 10 (M): H 8.400 8.400 8.616 -0.216 RESID 11 (V): N 120.416 120.416 116.097 4.319 RESID 11 (V): C 174.205 174.205 173.813 0.392 RESID 11 (V): CA 59.235 59.235 58.484 0.751 RESID 11 (V): CB 34.596 34.596 35.429 -0.833 RESID 11 (V): H 9.040 9.040 8.929 0.111 RESID 12 (H): N 121.909 121.909 121.850 0.059 RESID 12 (H): CA 56.870 56.870 55.880 0.990 RESID 12 (H): CB 31.668 31.668 31.022 0.646 RESID 12 (H): H 8.642 8.642 8.712 -0.070 RESID 13 (Q): N 126.082 126.082 126.942 -0.860 RESID 13 (Q): C 173.720 173.720 174.059 -0.339 RESID 13 (Q): CA 53.626 53.626 54.139 -0.513 RESID 13 (Q): CB 31.475 31.475 30.749 0.726 RESID 13 (Q): H 7.896 7.896 7.752 0.144 RESID 14 (A): N 125.781 125.781 126.823 -1.042 RESID 14 (A): C 178.131 178.131 177.841 0.290 RESID 14 (A): CA 51.739 51.739 52.196 -0.457 RESID 14 (A): CB 18.009 18.009 19.665 -1.655 RESID 14 (A): H 8.247 8.247 8.291 -0.044 RESID 15 (I): N 121.877 121.877 122.970 -1.093 RESID 15 (I): C 174.650 174.650 176.455 -1.805 RESID 15 (I): CA 61.603 61.603 61.792 -0.189 RESID 15 (I): CB 37.613 37.613 38.172 -0.559 RESID 15 (I): H 8.202 8.202 8.517 -0.315 RESID 16 (S): N 123.697 123.697 123.010 0.687 RESID 16 (S): C 174.298 174.298 174.288 0.010 RESID 16 (S): CA 55.836 55.836 57.651 -1.815 RESID 16 (S): CB 63.057 63.057 63.399 -0.342 RESID 16 (S): H 8.384 8.384 8.463 -0.079 RESID 17 (P): C 178.827 178.827 178.437 0.390 RESID 17 (P): CA 64.869 64.869 65.565 -0.696 RESID 17 (P): CB 31.142 31.142 32.003 -0.861 RESID 18 (R): N 116.504 116.504 117.200 -0.696 RESID 18 (R): C 179.351 179.351 178.195 1.156 RESID 18 (R): CA 58.833 58.833 59.497 -0.664 RESID 18 (R): CB 28.926 28.926 30.013 -1.087 RESID 18 (R): H 7.897 7.897 8.561 -0.664 RESID 19 (T): N 119.908 119.908 117.747 2.161 RESID 19 (T): C 175.817 175.817 176.714 -0.897 RESID 19 (T): CA 65.762 65.762 66.698 -0.936 RESID 19 (T): CB 67.762 67.762 68.422 -0.660 RESID 19 (T): H 7.618 7.618 7.347 0.271 RESID 20 (L): N 121.346 121.346 122.360 -1.014 RESID 20 (L): C 178.591 178.591 179.263 -0.672 RESID 20 (L): CA 57.830 57.830 58.405 -0.575 RESID 20 (L): CB 40.426 40.426 41.654 -1.228 RESID 20 (L): H 7.956 7.956 8.595 -0.639 RESID 21 (N): N 116.331 116.331 117.490 -1.159 RESID 21 (N): C 177.526 177.526 177.449 0.077 RESID 21 (N): CA 55.679 55.679 56.477 -0.798 RESID 21 (N): CB 37.657 37.657 38.815 -1.158 RESID 21 (N): H 8.517 8.517 8.300 0.217 RESID 22 (A): N 122.526 122.526 123.511 -0.985 RESID 22 (A): CA 54.428 54.428 55.184 -0.756 RESID 22 (A): CB 17.409 17.409 18.030 -0.621 RESID 22 (A): H 7.702 7.702 7.980 -0.278 RESID 23 (W): C 175.906 175.906 178.099 -2.193 RESID 23 (W): CA 58.122 58.122 60.128 -2.006 RESID 23 (W): CB 29.341 29.341 29.900 -0.559 RESID 24 (V): N 118.480 118.480 118.339 0.141 RESID 24 (V): C 178.306 178.306 177.848 0.458 RESID 24 (V): CA 66.097 66.097 66.072 0.025 RESID 24 (V): CB 30.675 30.675 31.201 -0.526 RESID 24 (V): H 8.221 8.221 8.110 0.111 RESID 25 (K): N 118.035 118.035 121.515 -3.480 RESID 25 (K): C 178.704 178.704 178.637 0.067 RESID 25 (K): CA 58.386 58.386 59.435 -1.049 RESID 25 (K): CB 30.792 30.792 32.339 -1.547 RESID 25 (K): H 7.698 7.698 7.512 0.186 RESID 26 (V): C 177.469 177.469 177.956 -0.487 RESID 26 (V): CA 65.601 65.601 66.675 -1.074 RESID 27 (V): N 120.533 120.533 118.839 1.694 RESID 27 (V): C 179.017 179.017 177.691 1.326 RESID 27 (V): CA 65.302 65.302 66.079 -0.777 RESID 27 (V): CB 29.846 29.846 30.688 -0.842 RESID 27 (V): H 7.246 7.246 7.364 -0.118 RESID 28 (E): N 119.999 119.999 119.272 0.727 RESID 28 (E): C 178.548 178.548 179.309 -0.761 RESID 28 (E): CA 58.829 58.829 59.357 -0.528 RESID 28 (E): CB 28.996 28.996 29.542 -0.546 RESID 28 (E): H 8.163 8.163 7.584 0.579 RESID 29 (E): N 116.358 116.358 118.241 -1.883 RESID 29 (E): C 178.425 178.425 178.618 -0.193 RESID 29 (E): CA 58.042 58.042 58.110 -0.068 RESID 29 (E): CB 29.953 29.953 30.453 -0.501 RESID 29 (E): H 8.002 8.002 8.031 -0.029 RESID 30 (K): N 115.943 115.943 119.495 -3.552 RESID 30 (K): C 176.723 176.723 175.759 0.964 RESID 30 (K): CA 54.979 54.979 54.131 0.848 RESID 30 (K): CB 31.428 31.428 30.001 1.427 RESID 30 (K): H 8.310 8.310 8.281 0.029 RESID 31 (A): N 123.665 123.665 123.406 0.259 RESID 31 (A): C 174.015 174.015 176.761 -2.746 RESID 31 (A): CA 52.642 52.642 54.496 -1.854 RESID 31 (A): CB 16.588 16.588 18.541 -1.953 RESID 31 (A): H 7.781 7.781 7.305 0.476 RESID 32 (F): N 113.862 113.862 117.238 -3.376 RESID 32 (F): C 174.661 174.661 174.573 0.088 RESID 32 (F): CA 57.609 57.609 56.070 1.539 RESID 32 (F): CB 36.578 36.578 38.101 -1.523 RESID 32 (F): H 7.179 7.179 8.143 -0.964 RESID 33 (S): N 114.864 114.864 117.615 -2.751 RESID 33 (S): C 173.330 173.330 174.854 -1.524 RESID 33 (S): CA 56.575 56.575 55.898 0.677 RESID 33 (S): CB 62.710 62.710 64.278 -1.569 RESID 33 (S): H 7.105 7.105 7.572 -0.467 RESID 34 (P): C 178.587 178.587 178.080 0.507 RESID 34 (P): CA 65.758 65.758 65.247 0.511 RESID 34 (P): CB 30.853 30.853 31.765 -0.912 RESID 35 (E): N 116.240 116.240 118.094 -1.854 RESID 35 (E): C 177.344 177.344 178.382 -1.038 RESID 35 (E): CA 58.325 58.325 58.666 -0.341 RESID 35 (E): CB 28.896 28.896 29.036 -0.140 RESID 35 (E): H 8.506 8.506 7.731 0.775 RESID 36 (V): N 117.206 117.206 119.710 -2.504 RESID 36 (V): C 176.812 176.812 177.170 -0.358 RESID 36 (V): CA 64.643 64.643 66.052 -1.409 RESID 36 (V): CB 30.708 30.708 32.081 -1.373 RESID 36 (V): H 8.179 8.179 7.801 0.378 RESID 37 (I): N 119.576 119.576 120.427 -0.851 RESID 37 (I): C 175.364 175.364 174.856 0.508 RESID 37 (I): CA 67.294 67.294 67.285 0.008 RESID 37 (I): CB 34.031 34.031 35.550 -1.519 RESID 37 (I): H 7.438 7.438 7.577 -0.139 RESID 38 (P): C 180.208 180.208 179.049 1.159 RESID 38 (P): CA 64.991 64.991 65.954 -0.963 RESID 38 (P): CB 29.647 29.647 31.590 -1.943 RESID 39 (M): N 116.413 116.413 116.602 -0.189 RESID 39 (M): C 177.328 177.328 178.312 -0.984 RESID 39 (M): CA 57.774 57.774 57.418 0.356 RESID 39 (M): CB 31.107 31.107 31.627 -0.519 RESID 39 (M): H 7.024 7.024 7.529 -0.505 RESID 40 (F): N 120.989 120.989 121.010 -0.021 RESID 40 (F): C 178.739 178.739 177.296 1.443 RESID 40 (F): CA 61.458 61.458 61.675 -0.217 RESID 40 (F): CB 37.571 37.571 38.938 -1.367 RESID 40 (F): H 8.736 8.736 8.983 -0.247 RESID 41 (S): N 114.834 114.834 115.655 -0.821 RESID 41 (S): C 175.784 175.784 175.777 0.007 RESID 41 (S): CA 61.979 61.979 61.458 0.521 RESID 41 (S): H 8.329 8.329 8.190 0.139 RESID 42 (A): N 122.458 122.458 123.707 -1.249 RESID 42 (A): C 180.324 180.324 180.396 -0.072 RESID 42 (A): CA 54.372 54.372 54.483 -0.112 RESID 42 (A): CB 17.418 17.418 18.931 -1.514 RESID 42 (A): H 7.710 7.710 7.460 0.250 RESID 44 (S): N 109.668 109.668 112.603 -2.935 RESID 44 (S): C 174.789 174.789 173.821 0.968 RESID 44 (S): CA 57.032 57.032 58.097 -1.065 RESID 44 (S): CB 62.801 62.801 62.671 0.130 RESID 44 (S): H 7.079 7.079 7.543 -0.464 RESID 45 (E): N 125.622 125.622 121.459 4.163 RESID 45 (E): C 178.227 178.227 177.005 1.222 RESID 45 (E): CA 57.752 57.752 57.590 0.162 RESID 45 (E): CB 28.288 28.288 29.574 -1.286 RESID 45 (E): H 7.015 7.015 7.045 -0.030 RESID 46 (G): N 115.828 115.828 111.269 4.559 RESID 46 (G): C 174.318 174.318 174.282 0.036 RESID 46 (G): CA 45.438 45.438 44.913 0.525 RESID 46 (G): H 9.212 9.212 8.432 0.780 RESID 47 (A): N 120.284 120.284 124.662 -4.378 RESID 47 (A): C 178.457 178.457 177.074 1.383 RESID 47 (A): CA 52.699 52.699 52.084 0.615 RESID 47 (A): CB 19.291 19.291 19.536 -0.245 RESID 47 (A): H 7.416 7.416 7.459 -0.043 RESID 48 (T): N 109.449 109.449 116.204 -6.755 RESID 48 (T): C 174.625 174.625 174.553 0.072 RESID 48 (T): CA 59.499 59.499 60.438 -0.939 RESID 48 (T): CB 68.913 68.913 68.599 0.314 RESID 48 (T): H 8.718 8.718 8.185 0.533 RESID 49 (P): C 176.943 176.943 178.461 -1.518 RESID 49 (P): CA 66.751 66.751 66.208 0.543 RESID 49 (P): CB 29.736 29.736 31.660 -1.923 RESID 50 (Q): N 116.424 116.424 117.281 -0.857 RESID 50 (Q): C 178.919 178.919 177.843 1.076 RESID 50 (Q): CA 59.693 59.693 59.172 0.521 RESID 50 (Q): CB 28.084 28.084 28.309 -0.226 RESID 50 (Q): H 8.342 8.342 8.233 0.109 RESID 51 (D): N 120.826 120.826 120.414 0.412 RESID 51 (D): C 178.224 178.224 179.043 -0.819 RESID 51 (D): CA 57.228 57.228 57.285 -0.057 RESID 51 (D): CB 40.617 40.617 40.576 0.041 RESID 51 (D): H 7.919 7.919 7.671 0.248 RESID 52 (L): N 120.317 120.317 119.658 0.659 RESID 52 (L): C 178.982 178.982 179.112 -0.130 RESID 52 (L): CA 57.690 57.690 58.193 -0.503 RESID 52 (L): CB 39.442 39.442 41.780 -2.338 RESID 52 (L): H 8.039 8.039 8.339 -0.300 RESID 53 (N): N 118.163 118.163 117.212 0.951 RESID 53 (N): C 178.149 178.149 177.556 0.593 RESID 53 (N): CA 56.040 56.040 56.061 -0.021 RESID 53 (N): CB 36.716 36.716 38.558 -1.842 RESID 53 (N): H 8.595 8.595 8.400 0.195 RESID 54 (T): N 120.183 120.183 118.032 2.151 RESID 54 (T): C 177.093 177.093 176.370 0.723 RESID 54 (T): CA 66.747 66.747 67.113 -0.366 RESID 54 (T): CB 67.605 67.605 68.927 -1.322 RESID 54 (T): H 8.362 8.362 8.025 0.337 RESID 55 (M): N 120.374 120.374 119.388 0.986 RESID 55 (M): C 179.477 179.477 179.299 0.178 RESID 55 (M): CA 59.922 59.922 57.957 1.965 RESID 55 (M): CB 32.091 32.091 31.565 0.526 RESID 55 (M): H 7.905 7.905 7.981 -0.076 RESID 56 (L): N 121.034 121.034 120.110 0.924 RESID 56 (L): C 178.977 178.977 179.430 -0.453 RESID 56 (L): CA 57.690 57.690 57.557 0.133 RESID 56 (L): CB 40.223 40.223 41.326 -1.103 RESID 56 (L): H 8.525 8.525 8.048 0.477 RESID 57 (N): N 116.447 116.447 118.587 -2.140 RESID 57 (N): C 177.102 177.102 177.745 -0.643 RESID 57 (N): CA 54.773 54.773 56.030 -1.257 RESID 57 (N): CB 37.490 37.490 38.720 -1.230 RESID 57 (N): H 8.375 8.375 8.653 -0.278 RESID 58 (T): N 111.724 111.724 114.727 -3.003 RESID 58 (T): C 174.958 174.958 175.674 -0.716 RESID 58 (T): CA 63.653 63.653 65.258 -1.605 RESID 58 (T): CB 68.986 68.986 69.133 -0.147 RESID 58 (T): H 7.483 7.483 7.871 -0.388 RESID 59 (V): N 120.153 120.153 115.747 4.406 RESID 59 (V): C 175.994 175.994 176.646 -0.652 RESID 59 (V): CA 62.564 62.564 60.532 2.032 RESID 59 (V): CB 30.523 30.523 31.249 -0.726 RESID 59 (V): H 7.307 7.307 7.551 -0.244 RESID 60 (G): N 113.309 113.309 111.053 2.256 RESID 60 (G): C 174.472 174.472 175.256 -0.784 RESID 60 (G): CA 44.892 44.892 47.303 -2.411 RESID 60 (G): H 8.197 8.197 7.507 0.690 RESID 61 (G): N 108.981 108.981 108.561 0.420 RESID 61 (G): C 173.931 173.931 175.412 -1.481 RESID 61 (G): CA 44.938 44.938 45.980 -1.042 RESID 61 (G): H 8.205 8.205 8.395 -0.190 RESID 62 (H): N 119.423 119.423 122.899 -3.476 RESID 62 (H): CA 55.375 55.375 55.684 -0.309 RESID 62 (H): CB 28.338 28.338 27.902 0.436 RESID 62 (H): H 8.249 8.249 7.789 0.460 RESID 63 (Q): N 120.112 120.112 125.331 -5.219 RESID 63 (Q): C 178.619 178.619 177.078 1.541 RESID 63 (Q): CA 60.016 60.016 59.113 0.903 RESID 63 (Q): CB 27.470 27.470 28.277 -0.807 RESID 63 (Q): H 8.312 8.312 8.012 0.300 RESID 64 (A): N 122.070 122.070 121.954 0.116 RESID 64 (A): C 180.645 180.645 179.232 1.413 RESID 64 (A): CA 54.363 54.363 54.510 -0.147 RESID 64 (A): CB 16.830 16.830 17.697 -0.867 RESID 64 (A): H 8.646 8.646 8.463 0.183 RESID 65 (A): N 122.101 122.101 121.739 0.362 RESID 65 (A): C 179.165 179.165 179.243 -0.078 RESID 65 (A): CA 54.323 54.323 55.028 -0.705 RESID 65 (A): CB 17.403 17.403 18.552 -1.149 RESID 65 (A): H 7.938 7.938 8.251 -0.313 RESID 66 (M): N 115.922 115.922 118.477 -2.555 RESID 66 (M): C 179.437 179.437 178.364 1.073 RESID 66 (M): CA 56.210 56.210 58.309 -2.099 RESID 66 (M): CB 29.680 29.680 32.041 -2.361 RESID 66 (M): H 8.328 8.328 8.485 -0.157 RESID 67 (Q): N 120.598 120.598 118.448 2.150 RESID 67 (Q): C 178.374 178.374 178.469 -0.095 RESID 67 (Q): CA 58.420 58.420 58.813 -0.393 RESID 67 (Q): CB 26.882 26.882 28.197 -1.315 RESID 67 (Q): H 8.174 8.174 8.209 -0.035 RESID 68 (M): N 119.693 119.693 120.526 -0.833 RESID 68 (M): C 179.669 179.669 178.425 1.244 RESID 68 (M): CA 58.406 58.406 57.764 0.642 RESID 68 (M): CB 31.717 31.717 32.220 -0.503 RESID 68 (M): H 7.557 7.557 7.721 -0.164 RESID 69 (L): N 123.248 123.248 119.908 3.340 RESID 69 (L): C 178.454 178.454 178.864 -0.410 RESID 69 (L): CA 58.521 58.521 58.002 0.519 RESID 69 (L): CB 40.712 40.712 41.247 -0.535 RESID 69 (L): H 8.287 8.287 8.411 -0.124 RESID 70 (K): N 119.528 119.528 120.155 -0.627 RESID 70 (K): C 178.891 178.891 178.642 0.249 RESID 70 (K): CA 59.369 59.369 60.406 -1.037 RESID 70 (K): CB 30.800 30.800 32.280 -1.480 RESID 70 (K): H 8.306 8.306 8.368 -0.062 RESID 71 (E): N 119.059 119.059 118.144 0.915 RESID 71 (E): C 179.464 179.464 179.221 0.243 RESID 71 (E): CA 59.103 59.103 59.085 0.018 RESID 71 (E): CB 28.395 28.395 29.172 -0.777 RESID 71 (E): H 8.163 8.163 7.939 0.224 RESID 72 (T): N 117.976 117.976 116.911 1.065 RESID 72 (T): C 175.916 175.916 176.487 -0.571 RESID 72 (T): CA 66.907 66.907 67.342 -0.435 RESID 72 (T): CB 68.163 68.163 68.677 -0.514 RESID 72 (T): H 7.794 7.794 7.685 0.109 RESID 73 (I): N 122.293 122.293 122.033 0.260 RESID 73 (I): C 176.844 176.844 177.595 -0.751 RESID 73 (I): CA 65.347 65.347 65.774 -0.427 RESID 73 (I): CB 37.020 37.020 37.847 -0.827 RESID 73 (I): H 8.260 8.260 8.590 -0.330 RESID 74 (N): N 116.956 116.956 118.135 -1.179 RESID 74 (N): C 178.642 178.642 177.607 1.035 RESID 74 (N): CA 55.588 55.588 56.785 -1.196 RESID 74 (N): CB 37.023 37.023 38.196 -1.173 RESID 74 (N): H 8.165 8.165 8.577 -0.412 RESID 75 (E): N 122.128 122.128 120.690 1.438 RESID 75 (E): C 179.549 179.549 178.601 0.948 RESID 75 (E): CA 58.896 58.896 59.077 -0.181 RESID 75 (E): CB 28.408 28.408 29.210 -0.802 RESID 75 (E): H 7.915 7.915 7.867 0.048 RESID 76 (E): N 120.857 120.857 119.137 1.720 RESID 76 (E): C 179.419 179.419 178.520 0.899 RESID 76 (E): CA 57.647 57.647 58.323 -0.676 RESID 76 (E): CB 26.078 26.078 28.406 -2.328 RESID 76 (E): H 8.090 8.090 8.107 -0.017 RESID 77 (A): N 124.318 124.318 121.296 3.022 RESID 77 (A): C 178.886 178.886 179.581 -0.695 RESID 77 (A): CA 54.437 54.437 54.867 -0.430 RESID 77 (A): CB 16.640 16.640 17.978 -1.338 RESID 77 (A): H 8.246 8.246 7.935 0.311 RESID 78 (A): N 119.667 119.667 120.575 -0.908 RESID 78 (A): C 181.374 181.374 179.973 1.401 RESID 78 (A): CA 54.261 54.261 54.977 -0.716 RESID 78 (A): CB 16.777 16.777 18.241 -1.464 RESID 78 (A): H 7.439 7.439 7.727 -0.288 RESID 79 (E): N 121.472 121.472 118.996 2.476 RESID 79 (E): C 178.435 178.435 178.513 -0.078 RESID 79 (E): CA 58.099 58.099 58.967 -0.868 RESID 79 (E): CB 28.086 28.086 29.614 -1.528 RESID 79 (E): H 7.696 7.696 7.618 0.078 RESID 80 (W): N 121.572 121.572 122.297 -0.725 RESID 80 (W): C 179.617 179.617 177.980 1.637 RESID 80 (W): CA 61.361 61.361 60.466 0.895 RESID 80 (W): CB 28.839 28.839 29.806 -0.967 RESID 80 (W): H 8.413 8.413 8.711 -0.298 RESID 81 (D): N 120.002 120.002 118.313 1.689 RESID 81 (D): C 178.558 178.558 178.280 0.278 RESID 81 (D): CA 57.136 57.136 57.080 0.056 RESID 81 (D): CB 38.951 38.951 40.908 -1.957 RESID 81 (D): H 8.161 8.161 8.171 -0.010 RESID 82 (R): N 121.010 121.010 118.265 2.745 RESID 82 (R): C 178.218 178.218 178.462 -0.244 RESID 82 (R): CA 58.773 58.773 58.174 0.599 RESID 82 (R): CB 29.605 29.605 29.967 -0.362 RESID 82 (R): H 7.766 7.766 7.466 0.300 RESID 83 (L): N 117.107 117.107 118.454 -1.347 RESID 83 (L): C 176.303 176.303 177.187 -0.884 RESID 83 (L): CA 54.728 54.728 56.622 -1.894 RESID 83 (L): CB 41.570 41.570 42.301 -0.731 RESID 83 (L): H 7.525 7.525 7.941 -0.416 RESID 84 (H): N 117.358 117.358 114.402 2.956 RESID 84 (H): CA 52.667 52.667 52.678 -0.012 RESID 84 (H): CB 26.492 26.492 28.680 -2.188 RESID 84 (H): H 7.603 7.603 7.919 -0.316 RESID 85 (P): C 177.121 177.121 176.902 0.219 RESID 85 (P): CA 62.693 62.693 62.613 0.080 RESID 85 (P): CB 30.970 30.970 32.461 -1.491 RESID 86 (V): N 121.059 121.059 119.303 1.756 RESID 86 (V): C 176.303 176.303 176.011 0.292 RESID 86 (V): CA 61.702 61.702 62.727 -1.025 RESID 86 (V): CB 31.957 31.957 32.528 -0.571 RESID 86 (V): H 8.126 8.126 8.052 0.074 RESID 87 (H): N 125.415 125.415 121.526 3.889 RESID 87 (H): CA 55.425 55.425 54.635 0.790 RESID 87 (H): CB 29.192 29.192 30.328 -1.135 RESID 87 (H): H 8.746 8.746 7.939 0.807 RESID 88 (A): N 127.648 127.648 128.326 -0.678 RESID 88 (A): C 177.480 177.480 178.338 -0.858 RESID 88 (A): CA 51.855 51.855 52.569 -0.715 RESID 88 (A): CB 18.400 18.400 18.805 -0.405 RESID 88 (A): H 8.377 8.377 8.726 -0.349 RESID 89 (G): N 109.302 109.302 109.053 0.249 RESID 89 (G): C 171.236 171.236 172.977 -1.741 RESID 89 (G): CA 43.948 43.948 43.772 0.176 RESID 89 (G): H 7.929 7.929 8.414 -0.485 RESID 90 (P): C 176.953 176.953 176.453 0.500 RESID 90 (P): CA 62.511 62.511 62.927 -0.416 RESID 90 (P): CB 31.228 31.228 32.769 -1.541 RESID 91 (I): N 122.181 122.181 116.993 5.188 RESID 91 (I): C 175.776 175.776 175.482 0.294 RESID 91 (I): CA 59.711 59.711 60.364 -0.653 RESID 91 (I): CB 37.679 37.679 38.513 -0.834 RESID 91 (I): H 8.239 8.239 8.071 0.168 RESID 92 (A): N 130.746 130.746 129.940 0.806 RESID 92 (A): C 175.049 175.049 177.333 -2.284 RESID 92 (A): CA 50.054 50.054 50.633 -0.579 RESID 92 (A): CB 17.059 17.059 18.248 -1.189 RESID 92 (A): H 8.260 8.260 8.476 -0.216 RESID 93 (P): C 178.165 178.165 177.186 0.979 RESID 93 (P): CA 63.580 63.580 64.458 -0.878 RESID 93 (P): CB 30.598 30.598 31.849 -1.251 RESID 94 (G): N 112.275 112.275 103.778 8.497 RESID 94 (G): C 174.269 174.269 173.840 0.429 RESID 94 (G): CA 44.895 44.895 44.927 -0.032 RESID 94 (G): H 8.610 8.610 8.137 0.473 RESID 95 (Q): N 120.052 120.052 118.852 1.200 RESID 95 (Q): C 175.195 175.195 175.314 -0.119 RESID 95 (Q): CA 54.175 54.175 54.267 -0.092 RESID 95 (Q): CB 28.925 28.925 31.249 -2.324 RESID 95 (Q): H 7.785 7.785 7.912 -0.127 RESID 96 (M): N 121.572 121.572 119.831 1.741 RESID 96 (M): C 176.072 176.072 175.884 0.188 RESID 96 (M): CA 54.297 54.297 53.484 0.813 RESID 96 (M): CB 33.491 33.491 34.384 -0.893 RESID 96 (M): H 8.414 8.414 8.315 0.099 RESID 97 (R): N 123.907 123.907 124.669 -0.762 RESID 97 (R): C 174.875 174.875 176.325 -1.450 RESID 97 (R): CA 54.851 54.851 56.398 -1.546 RESID 97 (R): CB 29.102 29.102 31.142 -2.040 RESID 97 (R): H 8.664 8.664 8.633 0.031 RESID 98 (E): N 123.482 123.482 126.519 -3.037 RESID 98 (E): C 174.698 174.698 175.044 -0.346 RESID 98 (E): CA 53.830 53.830 54.752 -0.922 RESID 98 (E): CB 28.870 28.870 29.516 -0.646 RESID 98 (E): H 8.642 8.642 8.827 -0.185 RESID 99 (P): C 177.311 177.311 176.815 0.496 RESID 99 (P): CA 62.255 62.255 62.036 0.219 RESID 100 (R): N 122.208 122.208 120.916 1.292 RESID 100 (R): C 178.541 178.541 178.562 -0.021 RESID 100 (R): CA 52.801 52.801 54.121 -1.321 RESID 100 (R): CB 29.642 29.642 31.401 -1.759 RESID 100 (R): H 9.697 9.697 8.477 1.220 RESID 101 (G): N 117.170 117.170 108.724 8.446 RESID 101 (G): C 176.082 176.082 176.035 0.047 RESID 101 (G): CA 48.020 48.020 47.428 0.592 RESID 101 (G): H 11.573 11.573 9.185 2.388 RESID 102 (S): N 115.094 115.094 115.358 -0.264 RESID 102 (S): C 176.937 176.937 175.861 1.076 RESID 102 (S): CA 60.434 60.434 60.596 -0.162 RESID 102 (S): CB 61.273 61.273 62.325 -1.052 RESID 102 (S): H 9.196 9.196 8.384 0.812 RESID 103 (D): N 123.328 123.328 123.750 -0.422 RESID 103 (D): C 179.792 179.792 177.913 1.879 RESID 103 (D): CA 56.436 56.436 56.933 -0.497 RESID 103 (D): CB 40.620 40.620 40.381 0.239 RESID 103 (D): H 7.310 7.310 7.374 -0.064 RESID 104 (I): N 126.102 126.102 119.008 7.094 RESID 104 (I): C 172.720 172.720 176.519 -3.799 RESID 104 (I): CA 65.307 65.307 64.016 1.291 RESID 104 (I): CB 35.733 35.733 37.443 -1.710 RESID 104 (I): H 7.372 7.372 7.451 -0.079 RESID 105 (A): N 112.554 112.554 118.247 -5.693 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.636 -1.536 RESID 105 (A): CB 17.583 17.583 19.130 -1.547 RESID 105 (A): H 6.904 6.904 7.550 -0.646 RESID 106 (G): N 102.538 102.538 106.871 -4.333 RESID 106 (G): C 173.806 173.806 175.575 -1.769 RESID 106 (G): CA 44.927 44.927 45.745 -0.818 RESID 106 (G): H 6.898 6.898 7.268 -0.370 RESID 107 (T): N 113.544 113.544 115.072 -1.528 RESID 107 (T): C 177.016 177.016 175.663 1.353 RESID 107 (T): CA 63.516 63.516 65.016 -1.500 RESID 107 (T): CB 68.163 68.163 68.965 -0.802 RESID 107 (T): H 8.163 8.163 7.962 0.201 RESID 108 (T): N 106.573 106.573 113.012 -6.439 RESID 108 (T): C 173.268 173.268 174.157 -0.889 RESID 108 (T): CA 60.605 60.605 61.585 -0.980 RESID 108 (T): CB 68.841 68.841 69.644 -0.803 RESID 108 (T): H 7.075 7.075 7.595 -0.520 RESID 109 (S): N 112.536 112.536 117.085 -4.549 RESID 109 (S): C 174.094 174.094 173.686 0.408 RESID 109 (S): CA 53.701 53.701 56.947 -3.246 RESID 109 (S): CB 65.895 65.895 66.760 -0.865 RESID 109 (S): H 7.060 7.060 7.768 -0.708 RESID 110 (T): N 113.004 113.004 114.041 -1.037 RESID 110 (T): C 175.876 175.876 175.711 0.165 RESID 110 (T): CA 59.162 59.162 60.110 -0.948 RESID 110 (T): CB 70.769 70.769 70.375 0.394 RESID 110 (T): H 8.787 8.787 8.325 0.462 RESID 111 (L): N 122.967 122.967 123.751 -0.784 RESID 111 (L): C 178.174 178.174 178.250 -0.076 RESID 111 (L): CA 56.860 56.860 58.113 -1.253 RESID 111 (L): CB 39.984 39.984 41.133 -1.149 RESID 111 (L): H 8.741 8.741 8.707 0.034 RESID 112 (Q): N 116.024 116.024 117.070 -1.046 RESID 112 (Q): C 179.694 179.694 178.542 1.152 RESID 112 (Q): CA 59.104 59.104 59.404 -0.300 RESID 112 (Q): CB 26.831 26.831 27.743 -0.912 RESID 112 (Q): H 8.081 8.081 8.804 -0.723 RESID 113 (E): N 121.141 121.141 119.995 1.146 RESID 113 (E): C 177.759 177.759 179.048 -1.289 RESID 113 (E): CA 58.358 58.358 59.097 -0.739 RESID 113 (E): CB 28.283 28.283 29.152 -0.869 RESID 113 (E): H 7.593 7.593 7.650 -0.057 RESID 114 (Q): N 118.198 118.198 119.373 -1.175 RESID 114 (Q): C 178.242 178.242 178.652 -0.410 RESID 114 (Q): CA 59.583 59.583 59.448 0.135 RESID 114 (Q): CB 26.944 26.944 28.945 -2.001 RESID 114 (Q): H 7.933 7.933 8.161 -0.228 RESID 115 (I): N 118.448 118.448 120.108 -1.660 RESID 115 (I): C 179.560 179.560 178.369 1.191 RESID 115 (I): CA 65.155 65.155 64.785 0.370 RESID 115 (I): CB 37.279 37.279 37.772 -0.493 RESID 115 (I): H 8.568 8.568 8.622 -0.054 RESID 116 (G): N 111.302 111.302 108.090 3.212 RESID 116 (G): C 176.050 176.050 175.616 0.434 RESID 116 (G): CA 46.771 46.771 46.838 -0.067 RESID 116 (G): H 8.091 8.091 8.102 -0.011 RESID 117 (W): N 121.876 121.876 121.047 0.829 RESID 117 (W): C 178.942 178.942 178.204 0.738 RESID 117 (W): CA 61.621 61.621 58.744 2.877 RESID 117 (W): CB 26.857 26.857 29.499 -2.642 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.126 -1.598 RESID 118 (M): C 177.384 177.384 177.302 0.082 RESID 118 (M): CA 59.275 59.275 57.824 1.451 RESID 118 (M): CB 33.959 33.959 32.472 1.486 RESID 118 (M): H 8.442 8.442 8.367 0.075 RESID 119 (T): N 105.036 105.036 108.614 -3.578 RESID 119 (T): C 173.698 173.698 174.599 -0.901 RESID 119 (T): CA 60.667 60.667 61.553 -0.886 RESID 119 (T): CB 69.513 69.513 69.162 0.351 RESID 119 (T): H 7.840 7.840 7.820 0.020 RESID 120 (H): N 123.828 123.828 123.466 0.362 RESID 120 (H): CA 56.865 56.865 56.432 0.433 RESID 120 (H): CB 28.064 28.064 31.281 -3.217 RESID 120 (H): H 7.160 7.160 7.897 -0.737 RESID 121 (N): N 119.862 119.862 120.321 -0.459 RESID 121 (N): C 172.676 172.676 173.470 -0.794 RESID 121 (N): CA 48.832 48.832 50.832 -2.000 RESID 121 (N): CB 39.097 39.097 38.455 0.643 RESID 121 (N): H 7.310 7.310 7.365 -0.055 RESID 123 (P): C 177.534 177.534 176.073 1.461 RESID 123 (P): CA 63.741 63.741 63.272 0.469 RESID 123 (P): CB 31.775 31.775 32.270 -0.495 RESID 124 (I): N 122.925 122.925 121.966 0.959 RESID 124 (I): C 176.283 176.283 174.811 1.472 RESID 124 (I): CA 58.730 58.730 57.186 1.544 RESID 124 (I): CB 37.233 37.233 37.904 -0.671 RESID 124 (I): H 8.174 8.174 8.636 -0.462 RESID 125 (P): C 176.868 176.868 177.702 -0.834 RESID 125 (P): CA 62.385 62.385 62.039 0.346 RESID 125 (P): CB 27.782 27.782 29.765 -1.984 RESID 126 (V): N 116.272 116.272 118.641 -2.369 RESID 126 (V): C 176.584 176.584 177.191 -0.607 RESID 126 (V): CA 65.369 65.369 65.705 -0.336 RESID 126 (V): CB 29.835 29.835 30.447 -0.612 RESID 126 (V): H 8.968 8.968 8.110 0.858 RESID 127 (G): N 106.453 106.453 108.808 -2.355 RESID 127 (G): C 174.703 174.703 175.550 -0.847 RESID 127 (G): CA 46.759 46.759 47.261 -0.502 RESID 127 (G): H 7.649 7.649 8.427 -0.778 RESID 128 (E): N 121.659 121.659 121.850 -0.191 RESID 128 (E): C 179.564 179.564 178.635 0.929 RESID 128 (E): CA 57.803 57.803 59.108 -1.305 RESID 128 (E): CB 28.427 28.427 29.512 -1.085 RESID 128 (E): H 7.491 7.491 7.529 -0.038 RESID 129 (I): N 121.519 121.519 119.691 1.828 RESID 129 (I): C 176.160 176.160 177.570 -1.410 RESID 129 (I): CA 64.796 64.796 63.623 1.173 RESID 129 (I): CB 37.048 37.048 36.385 0.663 RESID 129 (I): H 7.994 7.994 7.982 0.012 RESID 130 (Y): N 117.160 117.160 120.145 -2.985 RESID 130 (Y): C 178.253 178.253 177.337 0.916 RESID 130 (Y): CA 55.169 55.169 60.310 -5.141 RESID 130 (Y): CB 35.832 35.832 37.770 -1.938 RESID 130 (Y): H 7.161 7.161 7.714 -0.553 RESID 131 (K): N 116.788 116.788 119.346 -2.558 RESID 131 (K): C 177.725 177.725 178.914 -1.189 RESID 131 (K): CA 59.987 59.987 59.800 0.187 RESID 131 (K): CB 31.065 31.065 32.147 -1.082 RESID 131 (K): H 7.892 7.892 7.793 0.099 RESID 132 (R): N 118.026 118.026 119.000 -0.974 RESID 132 (R): C 179.174 179.174 178.981 0.193 RESID 132 (R): CA 59.443 59.443 59.338 0.105 RESID 132 (R): CB 28.352 28.352 29.682 -1.330 RESID 132 (R): H 7.443 7.443 7.815 -0.372 RESID 133 (W): N 122.221 122.221 119.548 2.673 RESID 133 (W): C 178.412 178.412 178.951 -0.539 RESID 133 (W): CA 57.964 57.964 58.990 -1.026 RESID 133 (W): CB 28.473 28.473 28.298 0.175 RESID 133 (W): H 7.838 7.838 7.592 0.246 RESID 134 (I): N 119.651 119.651 120.007 -0.356 RESID 134 (I): C 178.206 178.206 178.261 -0.055 RESID 134 (I): CA 64.967 64.967 65.782 -0.815 RESID 134 (I): CB 36.899 36.899 37.455 -0.556 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.013 1.550 RESID 135 (I): C 178.458 178.458 178.084 0.374 RESID 135 (I): CA 65.746 65.746 65.364 0.382 RESID 135 (I): CB 36.587 36.587 37.681 -1.095 RESID 135 (I): H 8.721 8.721 8.117 0.604 RESID 136 (L): N 122.910 122.910 120.914 1.996 RESID 136 (L): C 180.667 180.667 178.844 1.823 RESID 136 (L): CA 58.362 58.362 58.047 0.315 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.216 -0.021 RESID 137 (G): N 108.300 108.300 106.969 1.331 RESID 137 (G): C 175.559 175.559 176.095 -0.536 RESID 137 (G): CA 47.114 47.114 47.262 -0.148 RESID 137 (G): H 8.104 8.104 8.061 0.043 RESID 138 (L): N 123.101 123.101 122.765 0.336 RESID 138 (L): C 178.850 178.850 178.767 0.083 RESID 138 (L): CA 57.568 57.568 57.620 -0.052 RESID 138 (L): CB 40.986 40.986 41.431 -0.445 RESID 138 (L): H 9.333 9.333 8.269 1.064 RESID 139 (N): N 117.852 117.852 117.540 0.312 RESID 139 (N): C 177.742 177.742 177.445 0.297 RESID 139 (N): CA 56.533 56.533 56.579 -0.046 RESID 139 (N): CB 38.540 38.540 38.465 0.075 RESID 139 (N): H 8.600 8.600 8.350 0.250 RESID 140 (K): N 119.693 119.693 120.378 -0.685 RESID 140 (K): C 178.941 178.941 179.069 -0.128 RESID 140 (K): CA 59.532 59.532 59.391 0.141 RESID 140 (K): CB 31.590 31.590 32.377 -0.787 RESID 140 (K): H 7.498 7.498 7.558 -0.060 RESID 141 (I): N 120.496 120.496 120.183 0.313 RESID 141 (I): C 178.242 178.242 177.942 0.300 RESID 141 (I): CA 64.715 64.715 65.454 -0.739 RESID 141 (I): CB 37.361 37.361 38.112 -0.751 RESID 141 (I): H 7.830 7.830 7.988 -0.158 RESID 142 (V): N 118.907 118.907 119.058 -0.151 RESID 142 (V): C 178.837 178.837 177.897 0.940 RESID 142 (V): CA 65.073 65.073 65.922 -0.849 RESID 142 (V): CB 30.815 30.815 31.306 -0.491 RESID 142 (V): H 8.405 8.405 8.246 0.159 RESID 143 (R): N 118.053 118.053 119.575 -1.522 RESID 143 (R): C 177.905 177.905 178.092 -0.187 RESID 143 (R): CA 57.985 57.985 58.773 -0.788 RESID 143 (R): CB 29.022 29.022 30.417 -1.395 RESID 143 (R): H 7.497 7.497 8.084 -0.587 RESID 144 (M): N 117.938 117.938 118.385 -0.447 RESID 144 (M): C 177.038 177.038 176.305 0.733 RESID 144 (M): CA 57.002 57.002 56.882 0.120 RESID 144 (M): CB 31.937 31.937 33.441 -1.504 RESID 144 (M): H 7.794 7.794 7.525 0.269 RESID 145 (Y): N 117.996 117.996 119.286 -1.290 RESID 145 (Y): C 175.823 175.823 174.401 1.422 RESID 145 (Y): CA 58.392 58.392 58.225 0.167 RESID 145 (Y): CB 38.055 38.055 37.427 0.628 RESID 145 (Y): H 7.957 7.957 7.888 0.069 RESID 146 (S): N 117.703 117.703 118.435 -0.732 RESID 146 (S): CA 55.843 55.843 55.826 0.017 RESID 146 (S): CB 62.819 62.819 64.664 -1.845 RESID 146 (S): H 7.816 7.816 8.194 -0.378 RESID 147 (P): C 177.307 177.307 175.558 1.749 RESID 147 (P): CA 62.982 62.982 63.110 -0.128 RESID 147 (P): CB 31.105 31.105 32.548 -1.443 RESID 148 (T): N 114.189 114.189 114.026 0.163 RESID 148 (T): C 174.384 174.384 176.565 -2.181 RESID 148 (T): CA 61.754 61.754 62.049 -0.295 RESID 148 (T): CB 69.126 69.126 69.481 -0.355 RESID 148 (T): H 8.243 8.243 8.179 0.064 RESID 149 (S): N 118.039 118.039 118.779 -0.740 RESID 149 (S): C 176.049 176.049 176.531 -0.482 RESID 149 (S): CA 57.084 57.084 61.232 -4.148 RESID 149 (S): CB 63.773 63.773 63.073 0.700 RESID 149 (S): H 8.209 8.209 8.726 -0.517 RESID 150 (I): N 123.218 123.218 116.681 6.537 RESID 150 (I): C 175.838 175.838 177.095 -1.257 RESID 150 (I): CA 61.409 61.409 62.642 -1.233 RESID 150 (I): CB 37.304 37.304 37.136 0.168 RESID 150 (I): H 8.462 8.462 7.873 0.589 RESID 151 (L): N 120.025 120.025 122.805 -2.780 RESID 151 (L): C 177.716 177.716 177.425 0.291 RESID 151 (L): CA 56.064 56.064 57.324 -1.260 RESID 151 (L): CB 40.557 40.557 42.281 -1.724 RESID 151 (L): H 7.571 7.571 7.675 -0.104 RESID 152 (D): N 116.908 116.908 114.770 2.138 RESID 152 (D): C 175.895 175.895 176.079 -0.184 RESID 152 (D): CA 53.746 53.746 53.023 0.723 RESID 152 (D): CB 41.286 41.286 40.948 0.338 RESID 152 (D): H 7.630 7.630 7.874 -0.244 RESID 153 (I): N 122.319 122.319 123.429 -1.110 RESID 153 (I): C 173.853 173.853 175.243 -1.390 RESID 153 (I): CA 59.638 59.638 60.822 -1.184 RESID 153 (I): CB 34.747 34.747 35.531 -0.784 RESID 153 (I): H 7.403 7.403 7.398 0.005 RESID 154 (R): N 124.387 124.387 126.358 -1.971 RESID 154 (R): C 175.827 175.827 175.112 0.715 RESID 154 (R): CA 53.765 53.765 54.109 -0.344 RESID 154 (R): CB 31.680 31.680 32.685 -1.005 RESID 154 (R): H 8.139 8.139 7.913 0.226 RESID 155 (Q): N 127.249 127.249 125.569 1.680 RESID 155 (Q): C 177.138 177.138 176.417 0.721 RESID 155 (Q): CA 55.402 55.402 56.080 -0.678 RESID 155 (Q): CB 26.369 26.369 29.247 -2.878 RESID 155 (Q): H 7.672 7.672 7.608 0.064 RESID 156 (G): N 116.938 116.938 113.563 3.375 RESID 156 (G): C 173.487 173.487 174.883 -1.396 RESID 156 (G): CA 44.636 44.636 43.366 1.270 RESID 156 (G): H 9.758 9.758 8.872 0.886 RESID 157 (P): C 177.032 177.032 177.230 -0.198 RESID 157 (P): CA 65.230 65.230 64.674 0.556 RESID 157 (P): CB 29.734 29.734 32.031 -2.297 RESID 158 (K): N 115.461 115.461 116.007 -0.546 RESID 158 (K): C 175.647 175.647 175.712 -0.065 RESID 158 (K): CA 53.583 53.583 55.268 -1.685 RESID 158 (K): CB 31.253 31.253 32.784 -1.531 RESID 158 (K): H 8.450 8.450 8.062 0.388 RESID 159 (E): N 126.095 126.095 122.118 3.977 RESID 159 (E): C 174.613 174.613 174.863 -0.250 RESID 159 (E): CA 53.043 53.043 53.578 -0.535 RESID 159 (E): CB 30.960 30.960 30.319 0.641 RESID 159 (E): H 6.953 6.953 7.560 -0.607 RESID 160 (P): C 177.565 177.565 176.967 0.598 RESID 160 (P): CA 62.981 62.981 63.220 -0.239 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.925 3.362 RESID 161 (F): C 176.802 176.802 176.923 -0.121 RESID 161 (F): CA 62.535 62.535 62.331 0.203 RESID 161 (F): CB 38.448 38.448 39.739 -1.291 RESID 161 (F): H 9.394 9.394 9.167 0.227 RESID 162 (R): N 116.012 116.012 117.193 -1.181 RESID 162 (R): C 177.306 177.306 177.320 -0.014 RESID 162 (R): CA 59.309 59.309 58.991 0.318 RESID 162 (R): CB 28.973 28.973 29.000 -0.027 RESID 162 (R): H 8.971 8.971 8.329 0.642 RESID 163 (D): N 119.311 119.311 120.698 -1.387 RESID 163 (D): C 178.200 178.200 177.615 0.585 RESID 163 (D): CA 56.674 56.674 56.703 -0.029 RESID 163 (D): CB 39.404 39.404 40.868 -1.464 RESID 163 (D): H 6.904 6.904 7.750 -0.846 RESID 164 (Y): N 124.751 124.751 121.829 2.922 RESID 164 (Y): C 175.827 175.827 177.630 -1.803 RESID 164 (Y): CA 59.022 59.022 60.924 -1.902 RESID 164 (Y): CB 37.334 37.334 38.224 -0.889 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.961 1.490 RESID 165 (V): C 177.809 177.809 177.883 -0.074 RESID 165 (V): CA 65.890 65.890 66.854 -0.964 RESID 165 (V): CB 30.516 30.516 31.078 -0.562 RESID 165 (V): H 8.199 8.199 8.028 0.171 RESID 166 (D): N 117.911 117.911 119.591 -1.680 RESID 166 (D): C 178.810 178.810 179.007 -0.197 RESID 166 (D): CA 57.211 57.211 57.485 -0.274 RESID 166 (D): CB 40.419 40.419 40.130 0.289 RESID 166 (D): H 7.436 7.436 7.808 -0.372 RESID 167 (R): N 119.417 119.417 119.651 -0.234 RESID 167 (R): C 178.956 178.956 178.673 0.283 RESID 167 (R): CA 59.500 59.500 59.593 -0.093 RESID 167 (R): CB 29.748 29.748 30.267 -0.519 RESID 167 (R): H 7.846 7.846 7.952 -0.106 RESID 168 (F): N 124.802 124.802 121.445 3.357 RESID 168 (F): C 177.173 177.173 177.102 0.071 RESID 168 (F): CA 61.738 61.738 61.833 -0.095 RESID 168 (F): CB 38.397 38.397 38.769 -0.372 RESID 168 (F): H 8.937 8.937 8.576 0.361 RESID 169 (Y): N 116.773 116.773 119.371 -2.598 RESID 169 (Y): C 178.933 178.933 177.453 1.480 RESID 169 (Y): CA 62.795 62.795 62.292 0.503 RESID 169 (Y): CB 36.463 36.463 38.463 -2.000 RESID 169 (Y): H 8.588 8.588 8.750 -0.162 RESID 170 (K): N 121.137 121.137 119.366 1.771 RESID 170 (K): C 179.460 179.460 179.238 0.222 RESID 170 (K): CA 59.469 59.469 59.436 0.033 RESID 170 (K): CB 31.416 31.416 31.973 -0.557 RESID 170 (K): H 8.188 8.188 8.374 -0.186 RESID 171 (T): N 117.164 117.164 116.600 0.564 RESID 171 (T): C 175.757 175.757 176.063 -0.306 RESID 171 (T): CA 65.985 65.985 66.158 -0.173 RESID 171 (T): CB 67.866 67.866 68.662 -0.796 RESID 171 (T): H 7.593 7.593 7.850 -0.257 RESID 172 (L): N 122.652 122.652 121.895 0.757 RESID 172 (L): C 178.272 178.272 179.087 -0.815 RESID 172 (L): CA 57.093 57.093 57.564 -0.471 RESID 172 (L): CB 41.061 41.061 41.517 -0.457 RESID 172 (L): H 7.822 7.822 8.073 -0.251 RESID 173 (R): N 116.836 116.836 117.842 -1.006 RESID 173 (R): C 177.861 177.861 178.306 -0.445 RESID 173 (R): CA 57.454 57.454 58.139 -0.685 RESID 173 (R): CB 28.836 28.836 29.386 -0.550 RESID 173 (R): H 7.868 7.868 8.005 -0.137 RESID 174 (A): N 122.072 122.072 119.303 2.769 RESID 174 (A): C 178.754 178.754 177.532 1.222 RESID 174 (A): CA 53.140 53.140 52.147 0.993 RESID 174 (A): CB 17.696 17.696 19.013 -1.317 RESID 174 (A): H 7.502 7.502 7.268 0.234 RESID 175 (E): N 118.608 118.608 119.104 -0.496 RESID 175 (E): CA 56.862 56.862 55.493 1.369 RESID 175 (E): CB 29.061 29.061 30.715 -1.654 RESID 175 (E): H 7.891 7.891 7.482 0.409 RESID 176 (Q): C 176.010 176.010 174.682 1.328 RESID 176 (Q): CA 55.871 55.871 55.431 0.440 RESID 176 (Q): CB 27.612 27.612 28.148 -0.536 RESID 177 (A): N 123.211 123.211 126.682 -3.471 RESID 177 (A): C 177.935 177.935 176.078 1.857 RESID 177 (A): CA 52.492 52.492 50.685 1.807 RESID 177 (A): CB 18.267 18.267 21.208 -2.941 RESID 177 (A): H 7.910 7.910 8.243 -0.333 RESID 178 (S): N 114.405 114.405 115.434 -1.029 RESID 178 (S): C 174.829 174.829 175.723 -0.894 RESID 178 (S): CA 57.818 57.818 58.603 -0.785 RESID 178 (S): CB 63.324 63.324 64.773 -1.449 RESID 178 (S): H 8.050 8.050 8.392 -0.342 RESID 179 (Q): N 121.601 121.601 121.519 0.082 RESID 179 (Q): CA 56.477 56.477 59.320 -2.843 RESID 179 (Q): CB 28.612 28.612 28.713 -0.101 RESID 179 (Q): H 8.387 8.387 9.104 -0.717 RESID 182 (K): C 177.038 177.038 178.893 -1.855 RESID 183 (N): N 119.440 119.440 119.041 0.399 RESID 183 (N): C 175.535 175.535 177.375 -1.840 RESID 183 (N): CA 53.510 53.510 56.760 -3.250 RESID 183 (N): CB 38.063 38.063 38.503 -0.440 RESID 183 (N): H 8.361 8.361 8.379 -0.018 RESID 184 (A): N 123.874 123.874 122.467 1.407 RESID 184 (A): C 178.395 178.395 179.109 -0.714 RESID 184 (A): CA 53.252 53.252 54.977 -1.726 RESID 184 (A): CB 18.013 18.013 18.331 -0.318 RESID 184 (A): H 8.113 8.113 7.666 0.447 RESID 185 (A): N 122.374 122.374 121.025 1.349 RESID 185 (A): C 179.011 179.011 179.604 -0.593 RESID 185 (A): CA 52.991 52.991 55.508 -2.517 RESID 185 (A): CB 17.509 17.509 18.432 -0.923 RESID 185 (A): H 8.228 8.228 7.934 0.294 RESID 186 (T): N 114.868 114.868 110.197 4.671 RESID 186 (T): C 175.524 175.524 176.901 -1.377 RESID 186 (T): CA 64.805 64.805 65.714 -0.909 RESID 186 (T): CB 68.599 68.599 69.187 -0.588 RESID 186 (T): H 8.065 8.065 8.014 0.051 RESID 187 (E): N 120.429 120.429 120.178 0.251 RESID 187 (E): C 177.966 177.966 177.575 0.391 RESID 187 (E): CA 59.121 59.121 58.459 0.662 RESID 187 (E): CB 28.388 28.388 30.319 -1.931 RESID 187 (E): H 8.501 8.501 8.151 0.350 RESID 188 (T): N 113.138 113.138 113.649 -0.511 RESID 188 (T): C 176.432 176.432 175.883 0.549 RESID 188 (T): CA 64.518 64.518 64.540 -0.022 RESID 188 (T): CB 68.412 68.412 70.346 -1.934 RESID 188 (T): H 7.655 7.655 8.260 -0.605 RESID 189 (L): N 123.675 123.675 123.680 -0.005 RESID 189 (L): C 177.464 177.464 178.290 -0.826 RESID 189 (L): CA 57.020 57.020 58.131 -1.111 RESID 189 (L): CB 41.061 41.061 41.013 0.048 RESID 189 (L): H 7.774 7.774 7.934 -0.161 RESID 190 (L): N 119.986 119.986 120.517 -0.531 RESID 190 (L): C 180.380 180.380 177.884 2.496 RESID 190 (L): CA 57.020 57.020 57.814 -0.794 RESID 190 (L): CB 40.622 40.622 41.199 -0.577 RESID 190 (L): H 7.555 7.555 7.750 -0.195 RESID 191 (V): N 117.204 117.204 112.356 4.848 RESID 191 (V): C 177.419 177.419 178.595 -1.176 RESID 191 (V): CA 65.633 65.633 64.197 1.436 RESID 191 (V): CB 30.956 30.956 31.206 -0.249 RESID 191 (V): H 7.362 7.362 7.308 0.054 RESID 192 (Q): N 117.410 117.410 121.246 -3.836 RESID 192 (Q): C 177.688 177.688 177.753 -0.065 RESID 192 (Q): CA 58.390 58.390 58.570 -0.180 RESID 192 (Q): CB 27.993 27.993 28.626 -0.633 RESID 192 (Q): H 7.833 7.833 8.620 -0.787 RESID 193 (N): N 115.828 115.828 115.094 0.734 RESID 193 (N): C 174.885 174.885 173.970 0.915 RESID 193 (N): CA 52.412 52.412 52.937 -0.525 RESID 193 (N): CB 37.762 37.762 39.388 -1.626 RESID 193 (N): H 7.754 7.754 8.375 -0.621 RESID 194 (A): N 124.973 124.973 122.670 2.303 RESID 194 (A): C 175.707 175.707 176.770 -1.063 RESID 194 (A): CA 51.299 51.299 51.932 -0.633 RESID 194 (A): CB 17.899 17.899 19.603 -1.704 RESID 194 (A): H 7.223 7.223 7.481 -0.258 RESID 195 (N): N 119.681 119.681 119.750 -0.069 RESID 195 (N): C 172.979 172.979 175.363 -2.384 RESID 195 (N): CA 50.977 50.977 52.241 -1.264 RESID 195 (N): CB 34.826 34.826 37.680 -2.854 RESID 195 (N): H 8.998 8.998 8.323 0.675 RESID 196 (P): C 178.957 178.957 178.220 0.737 RESID 196 (P): CA 66.313 66.313 66.025 0.288 RESID 196 (P): CB 31.188 31.188 31.793 -0.605 RESID 197 (D): N 115.972 115.972 117.362 -1.390 RESID 197 (D): C 179.114 179.114 178.070 1.044 RESID 197 (D): CA 56.882 56.882 56.355 0.527 RESID 197 (D): CB 40.323 40.323 40.621 -0.298 RESID 197 (D): H 7.626 7.626 9.211 -1.585 RESID 198 (C): N 116.920 116.920 119.260 -2.340 RESID 198 (C): C 176.548 176.548 176.135 0.413 RESID 198 (C): CA 63.112 63.112 61.791 1.321 RESID 198 (C): CB 27.065 27.065 28.264 -1.198 RESID 198 (C): H 8.484 8.484 7.894 0.590 RESID 199 (K): N 122.047 122.047 121.024 1.023 RESID 199 (K): C 178.115 178.115 178.461 -0.346 RESID 199 (K): CA 60.964 60.964 60.009 0.955 RESID 199 (K): CB 31.374 31.374 32.352 -0.978 RESID 199 (K): H 9.403 9.403 8.556 0.847 RESID 200 (T): N 113.368 113.368 112.656 0.712 RESID 200 (T): C 176.421 176.421 176.565 -0.144 RESID 200 (T): CA 66.219 66.219 65.759 0.460 RESID 200 (T): CB 68.305 68.305 68.410 -0.105 RESID 200 (T): H 7.513 7.513 7.703 -0.190 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.308 0.114 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.830 -0.587 RESID 201 (I): H 6.717 6.717 7.060 -0.343 RESID 202 (L): N 119.172 119.172 120.376 -1.204 RESID 202 (L): C 180.658 180.658 178.947 1.711 RESID 202 (L): CA 57.088 57.088 57.710 -0.622 RESID 202 (L): CB 40.987 40.987 41.433 -0.446 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.580 0.784 RESID 203 (K): C 178.347 178.347 177.101 1.246 RESID 203 (K): CA 58.297 58.297 57.955 0.342 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.471 -0.064 RESID 204 (A): N 120.509 120.509 121.088 -0.579 RESID 204 (A): C 178.811 178.811 177.593 1.218 RESID 204 (A): CA 52.929 52.929 51.777 1.152 RESID 204 (A): CB 17.493 17.493 19.318 -1.825 RESID 204 (A): H 7.076 7.076 7.427 -0.351 RESID 205 (L): N 118.566 118.566 120.442 -1.876 RESID 205 (L): C 178.468 178.468 177.437 1.031 RESID 205 (L): CA 55.890 55.890 54.347 1.543 RESID 205 (L): CB 41.396 41.396 42.411 -1.015 RESID 205 (L): H 7.325 7.325 7.244 0.081 RESID 206 (G): N 104.977 104.977 107.459 -2.482 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.331 -0.419 RESID 206 (G): H 7.392 7.392 8.435 -1.043 RESID 207 (P): C 178.103 178.103 177.612 0.491 RESID 207 (P): CA 63.017 63.017 63.914 -0.897 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 106.869 3.121 RESID 208 (G): C 174.548 174.548 173.989 0.559 RESID 208 (G): CA 44.911 44.911 44.196 0.715 RESID 208 (G): H 8.660 8.660 8.090 0.570 RESID 209 (A): N 123.671 123.671 123.847 -0.176 RESID 209 (A): C 177.737 177.737 177.328 0.409 RESID 209 (A): CA 52.003 52.003 52.518 -0.515 RESID 209 (A): CB 18.649 18.649 19.226 -0.577 RESID 209 (A): H 7.060 7.060 7.713 -0.653 RESID 210 (T): N 113.573 113.573 114.587 -1.014 RESID 210 (T): C 175.876 175.876 176.040 -0.164 RESID 210 (T): CA 59.969 59.969 61.608 -1.639 RESID 210 (T): CB 70.921 70.921 70.170 0.751 RESID 210 (T): H 8.509 8.509 8.008 0.501 RESID 211 (L): N 122.818 122.818 124.115 -1.297 RESID 211 (L): C 179.156 179.156 179.120 0.036 RESID 211 (L): CA 57.717 57.717 58.907 -1.190 RESID 211 (L): CB 40.094 40.094 41.253 -1.159 RESID 211 (L): H 8.808 8.808 8.722 0.086 RESID 212 (E): N 117.954 117.954 119.340 -1.386 RESID 212 (E): C 179.562 179.562 178.878 0.684 RESID 212 (E): CA 59.912 59.912 59.870 0.042 RESID 212 (E): CB 28.175 28.175 29.304 -1.129 RESID 212 (E): H 8.486 8.486 8.768 -0.282 RESID 213 (E): N 120.923 120.923 119.445 1.478 RESID 213 (E): C 180.145 180.145 179.078 1.067 RESID 213 (E): CA 59.008 59.008 59.266 -0.258 RESID 213 (E): CB 28.702 28.702 29.275 -0.573 RESID 213 (E): H 7.686 7.686 7.563 0.123 RESID 214 (M): N 120.367 120.367 119.582 0.785 RESID 214 (M): C 177.479 177.479 178.381 -0.902 RESID 214 (M): CA 59.799 59.799 59.918 -0.119 RESID 214 (M): CB 32.189 32.189 32.602 -0.413 RESID 214 (M): H 8.438 8.438 8.412 0.026 RESID 215 (M): N 117.265 117.265 119.612 -2.347 RESID 215 (M): C 179.727 179.727 178.216 1.511 RESID 215 (M): CA 58.940 58.940 58.483 0.458 RESID 215 (M): CB 31.807 31.807 32.124 -0.318 RESID 215 (M): H 8.680 8.680 8.396 0.284 RESID 216 (T): N 117.065 117.065 115.061 2.004 RESID 216 (T): C 176.723 176.723 176.927 -0.204 RESID 216 (T): CA 66.075 66.075 66.225 -0.150 RESID 216 (T): CB 68.120 68.120 68.757 -0.636 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.345 -1.061 RESID 217 (A): C 179.598 179.598 178.304 1.294 RESID 217 (A): CA 54.428 54.428 54.410 0.018 RESID 217 (A): CB 18.026 18.026 18.609 -0.583 RESID 217 (A): H 7.900 7.900 8.091 -0.191 RESID 218 (C): N 111.318 111.318 116.166 -4.848 RESID 218 (C): C 175.569 175.569 174.072 1.497 RESID 218 (C): CA 59.945 59.945 58.096 1.849 RESID 218 (C): CB 27.627 27.627 28.465 -0.838 RESID 218 (C): H 7.318 7.318 7.636 -0.318 RESID 219 (Q): N 122.549 122.549 121.510 1.039 RESID 219 (Q): C 176.515 176.515 176.346 0.169 RESID 219 (Q): CA 57.863 57.863 56.948 0.915 RESID 219 (Q): CB 27.685 27.685 28.165 -0.480 RESID 219 (Q): H 7.437 7.437 7.373 0.064 RESID 220 (G): N 110.115 110.115 113.311 -3.196 RESID 220 (G): C 174.546 174.546 174.021 0.525 RESID 220 (G): CA 44.931 44.931 45.444 -0.513 RESID 220 (G): H 8.555 8.555 8.730 -0.175 N HA C CA CB H RESID 3 (V): -0.218 ----- -0.286 -1.815 -2.108 -0.169 RESID 4 (Q): 0.434 ----- 1.225 -0.056 -0.910 -0.221 RESID 5 (N): 1.885 ----- -0.282 -2.903 -1.490 0.039 RESID 6 (L): -5.063 ----- 1.157 -0.186 -1.589 -0.582 RESID 7 (Q): -1.271 ----- 0.087 0.268 -1.049 -0.707 RESID 8 (G): 1.421 ----- 0.193 -0.081 ----- 0.401 RESID 9 (Q): 1.170 ----- -0.410 -1.270 -0.479 -0.183 RESID 10 (M): -1.882 ----- -0.413 -0.461 -0.685 -0.216 RESID 11 (V): 4.319 ----- 0.392 0.751 -0.833 0.111 RESID 12 (H): 0.059 ----- ----- 0.990 0.646 -0.070 RESID 13 (Q): -0.860 ----- -0.339 -0.513 0.726 0.144 RESID 14 (A): -1.042 ----- 0.290 -0.457 -1.655 -0.044 RESID 15 (I): -1.093 ----- -1.805 -0.189 -0.559 -0.315 RESID 16 (S): 0.687 ----- 0.010 -1.815 -0.342 -0.079 RESID 17 (P): ----- ----- 0.390 -0.696 -0.861 ----- RESID 18 (R): -0.696 ----- 1.156 -0.664 -1.087 -0.664 RESID 19 (T): 2.161 ----- -0.897 -0.936 -0.660 0.271 RESID 20 (L): -1.014 ----- -0.672 -0.575 -1.228 -0.639 RESID 21 (N): -1.159 ----- 0.077 -0.798 -1.158 0.217 RESID 22 (A): -0.985 ----- ----- -0.756 -0.621 -0.278 RESID 23 (W): ----- ----- -2.193 -2.006 -0.559 ----- RESID 24 (V): 0.141 ----- 0.458 0.025 -0.526 0.111 RESID 25 (K): -3.480 ----- 0.067 -1.049 -1.547 0.186 RESID 26 (V): ----- ----- -0.487 -1.074 ----- ----- RESID 27 (V): 1.694 ----- 1.326 -0.777 -0.842 -0.118 RESID 28 (E): 0.727 ----- -0.761 -0.528 -0.546 0.579 RESID 29 (E): -1.883 ----- -0.193 -0.068 -0.501 -0.029 RESID 30 (K): -3.552 ----- 0.964 0.848 1.427 0.029 RESID 31 (A): 0.259 ----- -2.746 -1.854 -1.953 0.476 RESID 32 (F): -3.376 ----- 0.088 1.539 -1.523 -0.964 RESID 33 (S): -2.751 ----- -1.524 0.677 -1.569 -0.467 RESID 34 (P): ----- ----- 0.507 0.511 -0.912 ----- RESID 35 (E): -1.854 ----- -1.038 -0.341 -0.140 0.775 RESID 36 (V): -2.504 ----- -0.358 -1.409 -1.373 0.378 RESID 37 (I): -0.851 ----- 0.508 0.008 -1.519 -0.139 RESID 38 (P): ----- ----- 1.159 -0.963 -1.943 ----- RESID 39 (M): -0.189 ----- -0.984 0.356 -0.519 -0.505 RESID 40 (F): -0.021 ----- 1.443 -0.217 -1.367 -0.247 RESID 41 (S): -0.821 ----- 0.007 0.521 ----- 0.139 RESID 42 (A): -1.249 ----- -0.072 -0.112 -1.514 0.250 RESID 44 (S): -2.935 ----- 0.968 -1.065 0.130 -0.464 RESID 45 (E): 4.163 ----- 1.222 0.162 -1.286 -0.030 RESID 46 (G): 4.559 ----- 0.036 0.525 ----- 0.780 RESID 47 (A): -4.378 ----- 1.383 0.615 -0.245 -0.043 RESID 48 (T): -6.755 ----- 0.072 -0.939 0.314 0.533 RESID 49 (P): ----- ----- -1.518 0.543 -1.923 ----- RESID 50 (Q): -0.857 ----- 1.076 0.521 -0.226 0.109 RESID 51 (D): 0.412 ----- -0.819 -0.057 0.041 0.248 RESID 52 (L): 0.659 ----- -0.130 -0.503 -2.338 -0.300 RESID 53 (N): 0.951 ----- 0.593 -0.021 -1.842 0.195 RESID 54 (T): 2.151 ----- 0.723 -0.366 -1.322 0.337 RESID 55 (M): 0.986 ----- 0.178 1.965 0.526 -0.076 RESID 56 (L): 0.924 ----- -0.453 0.133 -1.103 0.477 RESID 57 (N): -2.140 ----- -0.643 -1.257 -1.230 -0.278 RESID 58 (T): -3.003 ----- -0.716 -1.605 -0.147 -0.388 RESID 59 (V): 4.406 ----- -0.652 2.032 -0.726 -0.244 RESID 60 (G): 2.256 ----- -0.784 -2.411 ----- 0.690 RESID 61 (G): 0.420 ----- -1.481 -1.042 ----- -0.190 RESID 62 (H): -3.476 ----- ----- -0.309 0.436 0.460 RESID 63 (Q): -5.219 ----- 1.541 0.903 -0.807 0.300 RESID 64 (A): 0.116 ----- 1.413 -0.147 -0.867 0.183 RESID 65 (A): 0.362 ----- -0.078 -0.705 -1.149 -0.313 RESID 66 (M): -2.555 ----- 1.073 -2.099 -2.361 -0.157 RESID 67 (Q): 2.150 ----- -0.095 -0.393 -1.315 -0.035 RESID 68 (M): -0.833 ----- 1.244 0.642 -0.503 -0.164 RESID 69 (L): 3.340 ----- -0.410 0.519 -0.535 -0.124 RESID 70 (K): -0.627 ----- 0.249 -1.037 -1.480 -0.062 RESID 71 (E): 0.915 ----- 0.243 0.018 -0.777 0.224 RESID 72 (T): 1.065 ----- -0.571 -0.435 -0.514 0.109 RESID 73 (I): 0.260 ----- -0.751 -0.427 -0.827 -0.330 RESID 74 (N): -1.179 ----- 1.035 -1.196 -1.173 -0.412 RESID 75 (E): 1.438 ----- 0.948 -0.181 -0.802 0.048 RESID 76 (E): 1.720 ----- 0.899 -0.676 -2.328 -0.017 RESID 77 (A): 3.022 ----- -0.695 -0.430 -1.338 0.311 RESID 78 (A): -0.908 ----- 1.401 -0.716 -1.464 -0.288 RESID 79 (E): 2.476 ----- -0.078 -0.868 -1.528 0.078 RESID 80 (W): -0.725 ----- 1.637 0.895 -0.967 -0.298 RESID 81 (D): 1.689 ----- 0.278 0.056 -1.957 -0.010 RESID 82 (R): 2.745 ----- -0.244 0.599 -0.362 0.300 RESID 83 (L): -1.347 ----- -0.884 -1.894 -0.731 -0.416 RESID 84 (H): 2.956 ----- ----- -0.012 -2.188 -0.316 RESID 85 (P): ----- ----- 0.219 0.080 -1.491 ----- RESID 86 (V): 1.756 ----- 0.292 -1.025 -0.571 0.074 RESID 87 (H): 3.889 ----- ----- 0.790 -1.135 0.807 RESID 88 (A): -0.678 ----- -0.858 -0.715 -0.405 -0.349 RESID 89 (G): 0.249 ----- -1.741 0.176 ----- -0.485 RESID 90 (P): ----- ----- 0.500 -0.416 -1.541 ----- RESID 91 (I): 5.188 ----- 0.294 -0.653 -0.834 0.168 RESID 92 (A): 0.806 ----- -2.284 -0.579 -1.189 -0.216 RESID 93 (P): ----- ----- 0.979 -0.878 -1.251 ----- RESID 94 (G): 8.497 ----- 0.429 -0.032 ----- 0.473 RESID 95 (Q): 1.200 ----- -0.119 -0.092 -2.324 -0.127 RESID 96 (M): 1.741 ----- 0.188 0.813 -0.893 0.099 RESID 97 (R): -0.762 ----- -1.450 -1.546 -2.040 0.031 RESID 98 (E): -3.037 ----- -0.346 -0.922 -0.646 -0.185 RESID 99 (P): ----- ----- 0.496 0.219 ----- ----- RESID 100 (R): 1.292 ----- -0.021 -1.321 -1.759 1.220 RESID 101 (G): 8.446 ----- 0.047 0.592 ----- 2.388 RESID 102 (S): -0.264 ----- 1.076 -0.162 -1.052 0.812 RESID 103 (D): -0.422 ----- 1.879 -0.497 0.239 -0.064 RESID 104 (I): 7.094 ----- -3.799 1.291 -1.710 -0.079 RESID 105 (A): -5.693 ----- -0.327 -1.536 -1.547 -0.646 RESID 106 (G): -4.333 ----- -1.769 -0.818 ----- -0.370 RESID 107 (T): -1.528 ----- 1.353 -1.500 -0.802 0.201 RESID 108 (T): -6.439 ----- -0.889 -0.980 -0.803 -0.520 RESID 109 (S): -4.549 ----- 0.408 -3.246 -0.865 -0.708 RESID 110 (T): -1.037 ----- 0.165 -0.948 0.394 0.462 RESID 111 (L): -0.784 ----- -0.076 -1.253 -1.149 0.034 RESID 112 (Q): -1.046 ----- 1.152 -0.300 -0.912 -0.723 RESID 113 (E): 1.146 ----- -1.289 -0.739 -0.869 -0.057 RESID 114 (Q): -1.175 ----- -0.410 0.135 -2.001 -0.228 RESID 115 (I): -1.660 ----- 1.191 0.370 -0.493 -0.054 RESID 116 (G): 3.212 ----- 0.434 -0.067 ----- -0.011 RESID 117 (W): 0.829 ----- 0.738 2.877 -2.642 0.374 RESID 118 (M): -1.598 ----- 0.082 1.451 1.486 0.075 RESID 119 (T): -3.578 ----- -0.901 -0.886 0.351 0.020 RESID 120 (H): 0.362 ----- ----- 0.433 -3.217 -0.737 RESID 121 (N): -0.459 ----- -0.794 -2.000 0.643 -0.055 RESID 123 (P): ----- ----- 1.461 0.469 -0.495 ----- RESID 124 (I): 0.959 ----- 1.472 1.544 -0.671 -0.462 RESID 125 (P): ----- ----- -0.834 0.346 -1.984 ----- RESID 126 (V): -2.369 ----- -0.607 -0.336 -0.612 0.858 RESID 127 (G): -2.355 ----- -0.847 -0.502 ----- -0.778 RESID 128 (E): -0.191 ----- 0.929 -1.305 -1.085 -0.038 RESID 129 (I): 1.828 ----- -1.410 1.173 0.663 0.012 RESID 130 (Y): -2.985 ----- 0.916 -5.141 -1.938 -0.553 RESID 131 (K): -2.558 ----- -1.189 0.187 -1.082 0.099 RESID 132 (R): -0.974 ----- 0.193 0.105 -1.330 -0.372 RESID 133 (W): 2.673 ----- -0.539 -1.026 0.175 0.246 RESID 134 (I): -0.356 ----- -0.055 -0.815 -0.556 0.445 RESID 135 (I): 1.550 ----- 0.374 0.382 -1.095 0.604 RESID 136 (L): 1.996 ----- 1.823 0.315 -1.099 -0.021 RESID 137 (G): 1.331 ----- -0.536 -0.148 ----- 0.043 RESID 138 (L): 0.336 ----- 0.083 -0.052 -0.445 1.064 RESID 139 (N): 0.312 ----- 0.297 -0.046 0.075 0.250 RESID 140 (K): -0.685 ----- -0.128 0.141 -0.787 -0.060 RESID 141 (I): 0.313 ----- 0.300 -0.739 -0.751 -0.158 RESID 142 (V): -0.151 ----- 0.940 -0.849 -0.491 0.159 RESID 143 (R): -1.522 ----- -0.187 -0.788 -1.395 -0.587 RESID 144 (M): -0.447 ----- 0.733 0.120 -1.504 0.269 RESID 145 (Y): -1.290 ----- 1.422 0.167 0.628 0.069 RESID 146 (S): -0.732 ----- ----- 0.017 -1.845 -0.378 RESID 147 (P): ----- ----- 1.749 -0.128 -1.443 ----- RESID 148 (T): 0.163 ----- -2.181 -0.295 -0.355 0.064 RESID 149 (S): -0.740 ----- -0.482 -4.148 0.700 -0.517 RESID 150 (I): 6.537 ----- -1.257 -1.233 0.168 0.589 RESID 151 (L): -2.780 ----- 0.291 -1.260 -1.724 -0.104 RESID 152 (D): 2.138 ----- -0.184 0.723 0.338 -0.244 RESID 153 (I): -1.110 ----- -1.390 -1.184 -0.784 0.005 RESID 154 (R): -1.971 ----- 0.715 -0.344 -1.005 0.226 RESID 155 (Q): 1.680 ----- 0.721 -0.678 -2.878 0.064 RESID 156 (G): 3.375 ----- -1.396 1.270 ----- 0.886 RESID 157 (P): ----- ----- -0.198 0.556 -2.297 ----- RESID 158 (K): -0.546 ----- -0.065 -1.685 -1.531 0.388 RESID 159 (E): 3.977 ----- -0.250 -0.535 0.641 -0.607 RESID 160 (P): ----- ----- 0.598 -0.239 -0.573 ----- RESID 161 (F): 3.362 ----- -0.121 0.203 -1.291 0.227 RESID 162 (R): -1.181 ----- -0.014 0.318 -0.027 0.642 RESID 163 (D): -1.387 ----- 0.585 -0.029 -1.464 -0.846 RESID 164 (Y): 2.922 ----- -1.803 -1.902 -0.889 -0.080 RESID 165 (V): 1.490 ----- -0.074 -0.964 -0.562 0.171 RESID 166 (D): -1.680 ----- -0.197 -0.274 0.289 -0.372 RESID 167 (R): -0.234 ----- 0.283 -0.093 -0.519 -0.106 RESID 168 (F): 3.357 ----- 0.071 -0.095 -0.372 0.361 RESID 169 (Y): -2.598 ----- 1.480 0.503 -2.000 -0.162 RESID 170 (K): 1.771 ----- 0.222 0.033 -0.557 -0.186 RESID 171 (T): 0.564 ----- -0.306 -0.173 -0.796 -0.257 RESID 172 (L): 0.757 ----- -0.815 -0.471 -0.457 -0.251 RESID 173 (R): -1.006 ----- -0.445 -0.685 -0.550 -0.137 RESID 174 (A): 2.769 ----- 1.222 0.993 -1.317 0.234 RESID 175 (E): -0.496 ----- ----- 1.369 -1.654 0.409 RESID 176 (Q): ----- ----- 1.328 0.440 -0.536 ----- RESID 177 (A): -3.471 ----- 1.857 1.807 -2.941 -0.333 RESID 178 (S): -1.029 ----- -0.894 -0.785 -1.449 -0.342 RESID 179 (Q): 0.082 ----- ----- -2.843 -0.101 -0.717 RESID 182 (K): ----- ----- -1.855 ----- ----- ----- RESID 183 (N): 0.399 ----- -1.840 -3.250 -0.440 -0.018 RESID 184 (A): 1.407 ----- -0.714 -1.726 -0.318 0.447 RESID 185 (A): 1.349 ----- -0.593 -2.517 -0.923 0.294 RESID 186 (T): 4.671 ----- -1.377 -0.909 -0.588 0.051 RESID 187 (E): 0.251 ----- 0.391 0.662 -1.931 0.350 RESID 188 (T): -0.511 ----- 0.549 -0.022 -1.934 -0.605 RESID 189 (L): -0.005 ----- -0.826 -1.111 0.048 -0.161 RESID 190 (L): -0.531 ----- 2.496 -0.794 -0.577 -0.195 RESID 191 (V): 4.848 ----- -1.176 1.436 -0.249 0.054 RESID 192 (Q): -3.836 ----- -0.065 -0.180 -0.633 -0.787 RESID 193 (N): 0.734 ----- 0.915 -0.525 -1.626 -0.621 RESID 194 (A): 2.303 ----- -1.063 -0.633 -1.704 -0.258 RESID 195 (N): -0.069 ----- -2.384 -1.264 -2.854 0.675 RESID 196 (P): ----- ----- 0.737 0.288 -0.605 ----- RESID 197 (D): -1.390 ----- 1.044 0.527 -0.298 -1.585 RESID 198 (C): -2.340 ----- 0.413 1.321 -1.198 0.590 RESID 199 (K): 1.023 ----- -0.346 0.955 -0.978 0.847 RESID 200 (T): 0.712 ----- -0.144 0.460 -0.105 -0.190 RESID 201 (I): 0.993 ----- 0.114 -0.005 -0.587 -0.343 RESID 202 (L): -1.204 ----- 1.711 -0.622 -0.446 -0.083 RESID 203 (K): 0.784 ----- 1.246 0.342 -1.842 -0.064 RESID 204 (A): -0.579 ----- 1.218 1.152 -1.825 -0.351 RESID 205 (L): -1.876 ----- 1.031 1.543 -1.015 0.081 RESID 206 (G): -2.482 ----- -3.199 -0.419 ----- -1.043 RESID 207 (P): ----- ----- 0.491 -0.897 -1.158 ----- RESID 208 (G): 3.121 ----- 0.559 0.715 ----- 0.570 RESID 209 (A): -0.176 ----- 0.409 -0.515 -0.577 -0.653 RESID 210 (T): -1.014 ----- -0.164 -1.639 0.751 0.501 RESID 211 (L): -1.297 ----- 0.036 -1.190 -1.159 0.086 RESID 212 (E): -1.386 ----- 0.684 0.042 -1.129 -0.282 RESID 213 (E): 1.478 ----- 1.067 -0.258 -0.573 0.123 RESID 214 (M): 0.785 ----- -0.902 -0.119 -0.413 0.026 RESID 215 (M): -2.347 ----- 1.511 0.458 -0.318 0.284 RESID 216 (T): 2.004 ----- -0.204 -0.150 -0.636 0.252 RESID 217 (A): -1.061 ----- 1.294 0.018 -0.583 -0.191 RESID 218 (C): -4.848 ----- 1.497 1.849 -0.838 -0.318 RESID 219 (Q): 1.039 ----- 0.169 0.915 -0.480 0.064 RESID 220 (G): -3.196 ----- 0.525 -0.513 ----- -0.175 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 196 Average Difference: -0.026 +/- 2.482 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 206 Average Difference: -0.027 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 214 Average Difference: 0.315 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 196 Average Difference: 0.924 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 196 Average Difference: 0.013 +/- 0.452 ppm ############################################################################ For conformer 93: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.893 4.898 RESID 2 (I): C 175.063 175.063 174.548 0.515 RESID 2 (I): CA 60.065 60.065 59.893 0.172 RESID 2 (I): CB 36.867 36.867 41.188 -4.321 RESID 2 (I): H 8.831 8.831 8.070 0.761 RESID 3 (V): N 123.354 123.354 124.344 -0.990 RESID 3 (V): C 173.617 173.617 173.456 0.161 RESID 3 (V): CA 58.823 58.823 60.078 -1.255 RESID 3 (V): CB 34.329 34.329 36.855 -2.526 RESID 3 (V): H 8.860 8.860 9.014 -0.154 RESID 4 (Q): N 122.481 122.481 123.982 -1.501 RESID 4 (Q): C 176.888 176.888 175.611 1.277 RESID 4 (Q): CA 54.550 54.550 54.724 -0.174 RESID 4 (Q): CB 29.830 29.830 30.558 -0.728 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.157 1.790 RESID 5 (N): C 177.119 177.119 177.428 -0.309 RESID 5 (N): CA 50.735 50.735 53.621 -2.886 RESID 5 (N): CB 38.044 38.044 39.464 -1.420 RESID 5 (N): H 8.826 8.826 8.755 0.071 RESID 6 (L): N 119.183 119.183 123.904 -4.721 RESID 6 (L): C 178.117 178.117 177.373 0.744 RESID 6 (L): CA 56.988 56.988 57.240 -0.252 RESID 6 (L): CB 40.486 40.486 42.136 -1.650 RESID 6 (L): H 8.105 8.105 8.664 -0.559 RESID 7 (Q): N 116.388 116.388 117.718 -1.330 RESID 7 (Q): C 176.227 176.227 176.012 0.215 RESID 7 (Q): CA 55.791 55.791 55.595 0.196 RESID 7 (Q): CB 27.704 27.704 28.867 -1.163 RESID 7 (Q): H 7.501 7.501 8.276 -0.775 RESID 8 (G): N 108.183 108.183 106.129 2.054 RESID 8 (G): C 174.173 174.173 173.935 0.238 RESID 8 (G): CA 45.064 45.064 45.107 -0.043 RESID 8 (G): H 8.026 8.026 7.548 0.478 RESID 9 (Q): N 120.487 120.487 119.275 1.212 RESID 9 (Q): C 175.131 175.131 175.488 -0.357 RESID 9 (Q): CA 53.886 53.886 55.236 -1.350 RESID 9 (Q): CB 28.735 28.735 29.257 -0.522 RESID 9 (Q): H 7.851 7.851 8.001 -0.150 RESID 10 (M): N 121.210 121.210 122.619 -1.409 RESID 10 (M): C 175.932 175.932 176.608 -0.676 RESID 10 (M): CA 53.785 53.785 53.779 0.006 RESID 10 (M): CB 30.347 30.347 30.930 -0.583 RESID 10 (M): H 8.400 8.400 8.590 -0.190 RESID 11 (V): N 120.416 120.416 120.237 0.179 RESID 11 (V): C 174.205 174.205 174.259 -0.054 RESID 11 (V): CA 59.235 59.235 59.037 0.198 RESID 11 (V): CB 34.596 34.596 35.010 -0.414 RESID 11 (V): H 9.040 9.040 8.911 0.129 RESID 12 (H): N 121.909 121.909 119.452 2.457 RESID 12 (H): CA 56.870 56.870 54.123 2.747 RESID 12 (H): CB 31.668 31.668 30.339 1.329 RESID 12 (H): H 8.642 8.642 7.540 1.102 RESID 13 (Q): N 126.082 126.082 124.018 2.064 RESID 13 (Q): C 173.720 173.720 174.620 -0.900 RESID 13 (Q): CA 53.626 53.626 54.364 -0.738 RESID 13 (Q): CB 31.475 31.475 30.606 0.869 RESID 13 (Q): H 7.896 7.896 8.194 -0.298 RESID 14 (A): N 125.781 125.781 127.650 -1.869 RESID 14 (A): C 178.131 178.131 177.965 0.166 RESID 14 (A): CA 51.739 51.739 52.314 -0.575 RESID 14 (A): CB 18.009 18.009 19.542 -1.533 RESID 14 (A): H 8.247 8.247 8.354 -0.107 RESID 15 (I): N 121.877 121.877 121.537 0.340 RESID 15 (I): C 174.650 174.650 176.738 -2.088 RESID 15 (I): CA 61.603 61.603 61.601 0.002 RESID 15 (I): CB 37.613 37.613 37.950 -0.337 RESID 15 (I): H 8.202 8.202 8.410 -0.208 RESID 16 (S): N 123.697 123.697 121.813 1.884 RESID 16 (S): C 174.298 174.298 174.532 -0.234 RESID 16 (S): CA 55.836 55.836 56.648 -0.812 RESID 16 (S): CB 63.057 63.057 64.240 -1.183 RESID 16 (S): H 8.384 8.384 8.424 -0.040 RESID 17 (P): C 178.827 178.827 178.079 0.748 RESID 17 (P): CA 64.869 64.869 65.192 -0.323 RESID 17 (P): CB 31.142 31.142 31.761 -0.619 RESID 18 (R): N 116.504 116.504 117.305 -0.801 RESID 18 (R): C 179.351 179.351 177.915 1.436 RESID 18 (R): CA 58.833 58.833 59.806 -0.973 RESID 18 (R): CB 28.926 28.926 30.104 -1.178 RESID 18 (R): H 7.897 7.897 7.676 0.221 RESID 19 (T): N 119.908 119.908 117.793 2.115 RESID 19 (T): C 175.817 175.817 176.758 -0.941 RESID 19 (T): CA 65.762 65.762 66.688 -0.926 RESID 19 (T): CB 67.762 67.762 68.403 -0.641 RESID 19 (T): H 7.618 7.618 7.342 0.276 RESID 20 (L): N 121.346 121.346 121.655 -0.309 RESID 20 (L): C 178.591 178.591 178.832 -0.241 RESID 20 (L): CA 57.830 57.830 58.237 -0.407 RESID 20 (L): CB 40.426 40.426 41.489 -1.063 RESID 20 (L): H 7.956 7.956 8.557 -0.601 RESID 21 (N): N 116.331 116.331 117.338 -1.007 RESID 21 (N): C 177.526 177.526 177.373 0.153 RESID 21 (N): CA 55.679 55.679 56.160 -0.481 RESID 21 (N): CB 37.657 37.657 38.353 -0.696 RESID 21 (N): H 8.517 8.517 8.303 0.214 RESID 22 (A): N 122.526 122.526 123.333 -0.807 RESID 22 (A): CA 54.428 54.428 55.156 -0.728 RESID 22 (A): CB 17.409 17.409 18.118 -0.709 RESID 22 (A): H 7.702 7.702 7.965 -0.263 RESID 23 (W): C 175.906 175.906 178.100 -2.194 RESID 23 (W): CA 58.122 58.122 60.161 -2.039 RESID 23 (W): CB 29.341 29.341 29.857 -0.516 RESID 24 (V): N 118.480 118.480 119.579 -1.099 RESID 24 (V): C 178.306 178.306 177.516 0.790 RESID 24 (V): CA 66.097 66.097 65.716 0.381 RESID 24 (V): CB 30.675 30.675 31.509 -0.834 RESID 24 (V): H 8.221 8.221 8.182 0.039 RESID 25 (K): N 118.035 118.035 120.957 -2.922 RESID 25 (K): C 178.704 178.704 178.563 0.141 RESID 25 (K): CA 58.386 58.386 59.753 -1.367 RESID 25 (K): CB 30.792 30.792 32.308 -1.516 RESID 25 (K): H 7.698 7.698 7.508 0.190 RESID 26 (V): C 177.469 177.469 177.991 -0.522 RESID 26 (V): CA 65.601 65.601 66.653 -1.052 RESID 27 (V): N 120.533 120.533 118.738 1.795 RESID 27 (V): C 179.017 179.017 177.767 1.250 RESID 27 (V): CA 65.302 65.302 66.003 -0.701 RESID 27 (V): CB 29.846 29.846 30.634 -0.788 RESID 27 (V): H 7.246 7.246 7.362 -0.116 RESID 28 (E): N 119.999 119.999 118.944 1.055 RESID 28 (E): C 178.548 178.548 179.250 -0.702 RESID 28 (E): CA 58.829 58.829 59.485 -0.656 RESID 28 (E): CB 28.996 28.996 29.500 -0.504 RESID 28 (E): H 8.163 8.163 7.498 0.665 RESID 29 (E): N 116.358 116.358 119.026 -2.668 RESID 29 (E): C 178.425 178.425 178.898 -0.473 RESID 29 (E): CA 58.042 58.042 57.863 0.179 RESID 29 (E): CB 29.953 29.953 30.255 -0.302 RESID 29 (E): H 8.002 8.002 8.030 -0.028 RESID 30 (K): N 115.943 115.943 120.291 -4.348 RESID 30 (K): C 176.723 176.723 175.659 1.064 RESID 30 (K): CA 54.979 54.979 53.984 0.995 RESID 30 (K): CB 31.428 31.428 29.973 1.455 RESID 30 (K): H 8.310 8.310 8.335 -0.025 RESID 31 (A): N 123.665 123.665 123.335 0.330 RESID 31 (A): C 174.015 174.015 176.643 -2.628 RESID 31 (A): CA 52.642 52.642 54.431 -1.789 RESID 31 (A): CB 16.588 16.588 18.441 -1.853 RESID 31 (A): H 7.781 7.781 7.281 0.500 RESID 32 (F): N 113.862 113.862 117.059 -3.197 RESID 32 (F): C 174.661 174.661 174.429 0.232 RESID 32 (F): CA 57.609 57.609 55.827 1.782 RESID 32 (F): CB 36.578 36.578 37.831 -1.253 RESID 32 (F): H 7.179 7.179 8.010 -0.831 RESID 33 (S): N 114.864 114.864 119.002 -4.138 RESID 33 (S): C 173.330 173.330 174.204 -0.874 RESID 33 (S): CA 56.575 56.575 58.023 -1.448 RESID 33 (S): CB 62.710 62.710 63.199 -0.489 RESID 33 (S): H 7.105 7.105 7.552 -0.447 RESID 34 (P): C 178.587 178.587 178.487 0.100 RESID 34 (P): CA 65.758 65.758 65.316 0.442 RESID 34 (P): CB 30.853 30.853 31.820 -0.967 RESID 35 (E): N 116.240 116.240 117.528 -1.288 RESID 35 (E): C 177.344 177.344 178.703 -1.359 RESID 35 (E): CA 58.325 58.325 58.969 -0.644 RESID 35 (E): CB 28.896 28.896 29.088 -0.192 RESID 35 (E): H 8.506 8.506 8.840 -0.334 RESID 36 (V): N 117.206 117.206 119.793 -2.587 RESID 36 (V): C 176.812 176.812 177.600 -0.788 RESID 36 (V): CA 64.643 64.643 66.184 -1.541 RESID 36 (V): CB 30.708 30.708 31.739 -1.031 RESID 36 (V): H 8.179 8.179 7.940 0.239 RESID 37 (I): N 119.576 119.576 120.447 -0.871 RESID 37 (I): C 175.364 175.364 174.955 0.409 RESID 37 (I): CA 67.294 67.294 67.117 0.177 RESID 37 (I): CB 34.031 34.031 35.541 -1.510 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 179.062 1.146 RESID 38 (P): CA 64.991 64.991 65.959 -0.968 RESID 38 (P): CB 29.647 29.647 31.590 -1.943 RESID 39 (M): N 116.413 116.413 116.587 -0.174 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.484 0.290 RESID 39 (M): CB 31.107 31.107 31.652 -0.545 RESID 39 (M): H 7.024 7.024 7.529 -0.505 RESID 40 (F): N 120.989 120.989 121.161 -0.172 RESID 40 (F): C 178.739 178.739 177.223 1.516 RESID 40 (F): CA 61.458 61.458 61.945 -0.487 RESID 40 (F): CB 37.571 37.571 38.898 -1.327 RESID 40 (F): H 8.736 8.736 8.975 -0.239 RESID 41 (S): N 114.834 114.834 116.185 -1.351 RESID 41 (S): C 175.784 175.784 176.567 -0.783 RESID 41 (S): CA 61.979 61.979 61.414 0.565 RESID 41 (S): H 8.329 8.329 8.127 0.202 RESID 42 (A): N 122.458 122.458 125.277 -2.819 RESID 42 (A): C 180.324 180.324 180.264 0.060 RESID 42 (A): CA 54.372 54.372 54.663 -0.291 RESID 42 (A): CB 17.418 17.418 18.562 -1.144 RESID 42 (A): H 7.710 7.710 7.574 0.136 RESID 44 (S): N 109.668 109.668 110.660 -0.992 RESID 44 (S): C 174.789 174.789 174.174 0.615 RESID 44 (S): CA 57.032 57.032 57.237 -0.205 RESID 44 (S): CB 62.801 62.801 62.584 0.217 RESID 44 (S): H 7.079 7.079 7.577 -0.498 RESID 45 (E): N 125.622 125.622 122.947 2.675 RESID 45 (E): C 178.227 178.227 177.382 0.845 RESID 45 (E): CA 57.752 57.752 57.340 0.412 RESID 45 (E): CB 28.288 28.288 29.073 -0.785 RESID 45 (E): H 7.015 7.015 7.248 -0.233 RESID 46 (G): N 115.828 115.828 110.831 4.997 RESID 46 (G): C 174.318 174.318 173.923 0.395 RESID 46 (G): CA 45.438 45.438 45.207 0.231 RESID 46 (G): H 9.212 9.212 8.606 0.606 RESID 47 (A): N 120.284 120.284 124.578 -4.294 RESID 47 (A): C 178.457 178.457 177.252 1.205 RESID 47 (A): CA 52.699 52.699 51.973 0.726 RESID 47 (A): CB 19.291 19.291 19.331 -0.040 RESID 47 (A): H 7.416 7.416 7.445 -0.029 RESID 48 (T): N 109.449 109.449 115.543 -6.094 RESID 48 (T): C 174.625 174.625 174.599 0.026 RESID 48 (T): CA 59.499 59.499 59.445 0.054 RESID 48 (T): CB 68.913 68.913 68.726 0.187 RESID 48 (T): H 8.718 8.718 7.966 0.752 RESID 49 (P): C 176.943 176.943 178.585 -1.642 RESID 49 (P): CA 66.751 66.751 66.169 0.581 RESID 49 (P): CB 29.736 29.736 31.645 -1.909 RESID 50 (Q): N 116.424 116.424 117.275 -0.851 RESID 50 (Q): C 178.919 178.919 177.812 1.107 RESID 50 (Q): CA 59.693 59.693 59.174 0.519 RESID 50 (Q): CB 28.084 28.084 28.349 -0.265 RESID 50 (Q): H 8.342 8.342 8.236 0.106 RESID 51 (D): N 120.826 120.826 120.329 0.497 RESID 51 (D): C 178.224 178.224 179.004 -0.780 RESID 51 (D): CA 57.228 57.228 57.198 0.030 RESID 51 (D): CB 40.617 40.617 40.491 0.126 RESID 51 (D): H 7.919 7.919 7.600 0.319 RESID 52 (L): N 120.317 120.317 119.853 0.464 RESID 52 (L): C 178.982 178.982 178.992 -0.010 RESID 52 (L): CA 57.690 57.690 58.101 -0.411 RESID 52 (L): CB 39.442 39.442 41.740 -2.298 RESID 52 (L): H 8.039 8.039 8.311 -0.272 RESID 53 (N): N 118.163 118.163 117.249 0.914 RESID 53 (N): C 178.149 178.149 177.540 0.609 RESID 53 (N): CA 56.040 56.040 56.140 -0.100 RESID 53 (N): CB 36.716 36.716 38.339 -1.623 RESID 53 (N): H 8.595 8.595 8.375 0.220 RESID 54 (T): N 120.183 120.183 118.137 2.046 RESID 54 (T): C 177.093 177.093 176.769 0.324 RESID 54 (T): CA 66.747 66.747 66.779 -0.032 RESID 54 (T): CB 67.605 67.605 68.563 -0.958 RESID 54 (T): H 8.362 8.362 8.000 0.362 RESID 55 (M): N 120.374 120.374 120.457 -0.083 RESID 55 (M): C 179.477 179.477 178.717 0.760 RESID 55 (M): CA 59.922 59.922 58.512 1.410 RESID 55 (M): CB 32.091 32.091 32.091 -0.000 RESID 55 (M): H 7.905 7.905 7.948 -0.043 RESID 56 (L): N 121.034 121.034 120.521 0.513 RESID 56 (L): C 178.977 178.977 179.469 -0.492 RESID 56 (L): CA 57.690 57.690 58.322 -0.632 RESID 56 (L): CB 40.223 40.223 41.507 -1.284 RESID 56 (L): H 8.525 8.525 8.000 0.525 RESID 57 (N): N 116.447 116.447 118.550 -2.103 RESID 57 (N): C 177.102 177.102 178.170 -1.068 RESID 57 (N): CA 54.773 54.773 56.011 -1.238 RESID 57 (N): CB 37.490 37.490 37.979 -0.489 RESID 57 (N): H 8.375 8.375 8.673 -0.298 RESID 58 (T): N 111.724 111.724 115.502 -3.778 RESID 58 (T): C 174.958 174.958 175.709 -0.751 RESID 58 (T): CA 63.653 63.653 65.554 -1.901 RESID 58 (T): CB 68.986 68.986 69.140 -0.154 RESID 58 (T): H 7.483 7.483 7.747 -0.264 RESID 59 (V): N 120.153 120.153 114.509 5.644 RESID 59 (V): C 175.994 175.994 176.759 -0.765 RESID 59 (V): CA 62.564 62.564 60.278 2.286 RESID 59 (V): CB 30.523 30.523 31.622 -1.099 RESID 59 (V): H 7.307 7.307 7.433 -0.126 RESID 60 (G): N 113.309 113.309 110.595 2.714 RESID 60 (G): C 174.472 174.472 175.284 -0.812 RESID 60 (G): CA 44.892 44.892 47.196 -2.304 RESID 60 (G): H 8.197 8.197 7.477 0.720 RESID 61 (G): N 108.981 108.981 108.339 0.642 RESID 61 (G): C 173.931 173.931 175.348 -1.417 RESID 61 (G): CA 44.938 44.938 45.782 -0.844 RESID 61 (G): H 8.205 8.205 8.268 -0.063 RESID 62 (H): N 119.423 119.423 122.994 -3.571 RESID 62 (H): CA 55.375 55.375 54.745 0.631 RESID 62 (H): CB 28.338 28.338 28.213 0.125 RESID 62 (H): H 8.249 8.249 7.664 0.585 RESID 63 (Q): N 120.112 120.112 125.718 -5.606 RESID 63 (Q): C 178.619 178.619 177.156 1.463 RESID 63 (Q): CA 60.016 60.016 58.918 1.098 RESID 63 (Q): CB 27.470 27.470 28.419 -0.949 RESID 63 (Q): H 8.312 8.312 8.383 -0.071 RESID 64 (A): N 122.070 122.070 123.013 -0.943 RESID 64 (A): C 180.645 180.645 179.260 1.385 RESID 64 (A): CA 54.363 54.363 54.946 -0.583 RESID 64 (A): CB 16.830 16.830 18.310 -1.480 RESID 64 (A): H 8.646 8.646 9.898 -1.252 RESID 65 (A): N 122.101 122.101 122.114 -0.013 RESID 65 (A): C 179.165 179.165 179.061 0.104 RESID 65 (A): CA 54.323 54.323 54.734 -0.411 RESID 65 (A): CB 17.403 17.403 18.461 -1.058 RESID 65 (A): H 7.938 7.938 8.069 -0.131 RESID 66 (M): N 115.922 115.922 118.475 -2.553 RESID 66 (M): C 179.437 179.437 178.356 1.081 RESID 66 (M): CA 56.210 56.210 58.344 -2.134 RESID 66 (M): CB 29.680 29.680 32.043 -2.363 RESID 66 (M): H 8.328 8.328 8.504 -0.176 RESID 67 (Q): N 120.598 120.598 118.437 2.161 RESID 67 (Q): C 178.374 178.374 178.667 -0.293 RESID 67 (Q): CA 58.420 58.420 58.849 -0.429 RESID 67 (Q): CB 26.882 26.882 28.340 -1.458 RESID 67 (Q): H 8.174 8.174 8.236 -0.062 RESID 68 (M): N 119.693 119.693 118.966 0.727 RESID 68 (M): C 179.669 179.669 179.051 0.618 RESID 68 (M): CA 58.406 58.406 59.458 -1.052 RESID 68 (M): CB 31.717 31.717 32.647 -0.930 RESID 68 (M): H 7.557 7.557 7.745 -0.188 RESID 69 (L): N 123.248 123.248 119.882 3.366 RESID 69 (L): C 178.454 178.454 178.807 -0.353 RESID 69 (L): CA 58.521 58.521 57.981 0.540 RESID 69 (L): CB 40.712 40.712 41.251 -0.539 RESID 69 (L): H 8.287 8.287 8.413 -0.126 RESID 70 (K): N 119.528 119.528 120.321 -0.793 RESID 70 (K): C 178.891 178.891 178.608 0.283 RESID 70 (K): CA 59.369 59.369 60.101 -0.732 RESID 70 (K): CB 30.800 30.800 32.303 -1.502 RESID 70 (K): H 8.306 8.306 8.360 -0.054 RESID 71 (E): N 119.059 119.059 118.143 0.916 RESID 71 (E): C 179.464 179.464 179.263 0.201 RESID 71 (E): CA 59.103 59.103 59.395 -0.292 RESID 71 (E): CB 28.395 28.395 29.585 -1.190 RESID 71 (E): H 8.163 8.163 7.969 0.194 RESID 72 (T): N 117.976 117.976 117.354 0.622 RESID 72 (T): C 175.916 175.916 176.330 -0.414 RESID 72 (T): CA 66.907 66.907 67.314 -0.407 RESID 72 (T): CB 68.163 68.163 68.794 -0.631 RESID 72 (T): H 7.794 7.794 7.706 0.088 RESID 73 (I): N 122.293 122.293 122.194 0.099 RESID 73 (I): C 176.844 176.844 177.707 -0.863 RESID 73 (I): CA 65.347 65.347 65.718 -0.371 RESID 73 (I): CB 37.020 37.020 37.868 -0.848 RESID 73 (I): H 8.260 8.260 8.586 -0.326 RESID 74 (N): N 116.956 116.956 117.738 -0.782 RESID 74 (N): C 178.642 178.642 177.728 0.914 RESID 74 (N): CA 55.588 55.588 56.111 -0.522 RESID 74 (N): CB 37.023 37.023 37.791 -0.768 RESID 74 (N): H 8.165 8.165 8.607 -0.442 RESID 75 (E): N 122.128 122.128 120.813 1.315 RESID 75 (E): C 179.549 179.549 178.799 0.750 RESID 75 (E): CA 58.896 58.896 59.191 -0.295 RESID 75 (E): CB 28.408 28.408 29.428 -1.020 RESID 75 (E): H 7.915 7.915 7.914 0.001 RESID 76 (E): N 120.857 120.857 119.211 1.646 RESID 76 (E): C 179.419 179.419 178.584 0.835 RESID 76 (E): CA 57.647 57.647 58.373 -0.727 RESID 76 (E): CB 26.078 26.078 28.395 -2.317 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.456 2.862 RESID 77 (A): C 178.886 178.886 179.178 -0.292 RESID 77 (A): CA 54.437 54.437 54.975 -0.538 RESID 77 (A): CB 16.640 16.640 18.097 -1.457 RESID 77 (A): H 8.246 8.246 7.972 0.274 RESID 78 (A): N 119.667 119.667 120.721 -1.054 RESID 78 (A): C 181.374 181.374 179.294 2.080 RESID 78 (A): CA 54.261 54.261 54.765 -0.504 RESID 78 (A): CB 16.777 16.777 18.274 -1.497 RESID 78 (A): H 7.439 7.439 7.676 -0.237 RESID 79 (E): N 121.472 121.472 119.734 1.738 RESID 79 (E): C 178.435 178.435 178.289 0.146 RESID 79 (E): CA 58.099 58.099 58.848 -0.749 RESID 79 (E): CB 28.086 28.086 29.784 -1.698 RESID 79 (E): H 7.696 7.696 7.601 0.095 RESID 80 (W): N 121.572 121.572 122.318 -0.746 RESID 80 (W): C 179.617 179.617 178.003 1.614 RESID 80 (W): CA 61.361 61.361 60.985 0.376 RESID 80 (W): CB 28.839 28.839 29.661 -0.822 RESID 80 (W): H 8.413 8.413 8.759 -0.346 RESID 81 (D): N 120.002 120.002 117.991 2.011 RESID 81 (D): C 178.558 178.558 178.691 -0.133 RESID 81 (D): CA 57.136 57.136 57.238 -0.102 RESID 81 (D): CB 38.951 38.951 39.925 -0.974 RESID 81 (D): H 8.161 8.161 8.159 0.002 RESID 82 (R): N 121.010 121.010 118.790 2.220 RESID 82 (R): C 178.218 178.218 178.508 -0.290 RESID 82 (R): CA 58.773 58.773 58.632 0.141 RESID 82 (R): CB 29.605 29.605 30.224 -0.619 RESID 82 (R): H 7.766 7.766 7.383 0.383 RESID 83 (L): N 117.107 117.107 118.255 -1.148 RESID 83 (L): C 176.303 176.303 177.141 -0.838 RESID 83 (L): CA 54.728 54.728 56.764 -2.036 RESID 83 (L): CB 41.570 41.570 42.383 -0.813 RESID 83 (L): H 7.525 7.525 7.827 -0.302 RESID 84 (H): N 117.358 117.358 115.372 1.986 RESID 84 (H): CA 52.667 52.667 52.525 0.142 RESID 84 (H): CB 26.492 26.492 29.850 -3.358 RESID 84 (H): H 7.603 7.603 7.868 -0.265 RESID 85 (P): C 177.121 177.121 176.886 0.235 RESID 85 (P): CA 62.693 62.693 62.711 -0.017 RESID 85 (P): CB 30.970 30.970 32.339 -1.369 RESID 86 (V): N 121.059 121.059 121.943 -0.884 RESID 86 (V): C 176.303 176.303 176.344 -0.041 RESID 86 (V): CA 61.702 61.702 63.531 -1.829 RESID 86 (V): CB 31.957 31.957 32.328 -0.371 RESID 86 (V): H 8.126 8.126 8.295 -0.169 RESID 87 (H): N 125.415 125.415 124.269 1.146 RESID 87 (H): CA 55.425 55.425 55.424 0.001 RESID 87 (H): CB 29.192 29.192 31.514 -2.322 RESID 87 (H): H 8.746 8.746 8.691 0.055 RESID 88 (A): N 127.648 127.648 129.004 -1.356 RESID 88 (A): C 177.480 177.480 178.128 -0.648 RESID 88 (A): CA 51.855 51.855 52.400 -0.545 RESID 88 (A): CB 18.400 18.400 18.587 -0.187 RESID 88 (A): H 8.377 8.377 8.544 -0.167 RESID 89 (G): N 109.302 109.302 107.776 1.526 RESID 89 (G): C 171.236 171.236 172.623 -1.387 RESID 89 (G): CA 43.948 43.948 44.098 -0.150 RESID 89 (G): H 7.929 7.929 7.097 0.832 RESID 90 (P): C 176.953 176.953 176.179 0.774 RESID 90 (P): CA 62.511 62.511 62.532 -0.021 RESID 90 (P): CB 31.228 31.228 32.460 -1.232 RESID 91 (I): N 122.181 122.181 121.442 0.739 RESID 91 (I): C 175.776 175.776 176.307 -0.531 RESID 91 (I): CA 59.711 59.711 58.907 0.804 RESID 91 (I): CB 37.679 37.679 37.628 0.051 RESID 91 (I): H 8.239 8.239 8.143 0.096 RESID 92 (A): N 130.746 130.746 130.585 0.161 RESID 92 (A): C 175.049 175.049 176.846 -1.797 RESID 92 (A): CA 50.054 50.054 51.116 -1.062 RESID 92 (A): CB 17.059 17.059 18.565 -1.506 RESID 92 (A): H 8.260 8.260 8.866 -0.606 RESID 93 (P): C 178.165 178.165 177.241 0.924 RESID 93 (P): CA 63.580 63.580 64.601 -1.021 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.245 8.030 RESID 94 (G): C 174.269 174.269 173.738 0.531 RESID 94 (G): CA 44.895 44.895 44.890 0.005 RESID 94 (G): H 8.610 8.610 8.226 0.384 RESID 95 (Q): N 120.052 120.052 118.708 1.344 RESID 95 (Q): C 175.195 175.195 174.768 0.427 RESID 95 (Q): CA 54.175 54.175 54.539 -0.364 RESID 95 (Q): CB 28.925 28.925 31.575 -2.650 RESID 95 (Q): H 7.785 7.785 7.876 -0.091 RESID 96 (M): N 121.572 121.572 120.489 1.083 RESID 96 (M): C 176.072 176.072 175.230 0.842 RESID 96 (M): CA 54.297 54.297 54.613 -0.316 RESID 96 (M): CB 33.491 33.491 34.692 -1.201 RESID 96 (M): H 8.414 8.414 8.372 0.042 RESID 97 (R): N 123.907 123.907 126.805 -2.898 RESID 97 (R): C 174.875 174.875 175.748 -0.873 RESID 97 (R): CA 54.851 54.851 56.458 -1.607 RESID 97 (R): CB 29.102 29.102 31.007 -1.905 RESID 97 (R): H 8.664 8.664 8.604 0.060 RESID 98 (E): N 123.482 123.482 125.517 -2.035 RESID 98 (E): C 174.698 174.698 175.259 -0.561 RESID 98 (E): CA 53.830 53.830 55.204 -1.374 RESID 98 (E): CB 28.870 28.870 29.806 -0.936 RESID 98 (E): H 8.642 8.642 8.711 -0.069 RESID 99 (P): C 177.311 177.311 176.542 0.769 RESID 99 (P): CA 62.255 62.255 62.176 0.079 RESID 100 (R): N 122.208 122.208 120.856 1.352 RESID 100 (R): C 178.541 178.541 178.480 0.061 RESID 100 (R): CA 52.801 52.801 55.572 -2.771 RESID 100 (R): CB 29.642 29.642 32.162 -2.520 RESID 100 (R): H 9.697 9.697 8.520 1.177 RESID 101 (G): N 117.170 117.170 108.483 8.687 RESID 101 (G): C 176.082 176.082 176.053 0.029 RESID 101 (G): CA 48.020 48.020 47.557 0.463 RESID 101 (G): H 11.573 11.573 9.220 2.353 RESID 102 (S): N 115.094 115.094 115.911 -0.817 RESID 102 (S): C 176.937 176.937 176.218 0.719 RESID 102 (S): CA 60.434 60.434 61.911 -1.477 RESID 102 (S): CB 61.273 61.273 62.679 -1.406 RESID 102 (S): H 9.196 9.196 8.624 0.572 RESID 103 (D): N 123.328 123.328 123.179 0.149 RESID 103 (D): C 179.792 179.792 177.847 1.945 RESID 103 (D): CA 56.436 56.436 57.120 -0.683 RESID 103 (D): CB 40.620 40.620 40.431 0.189 RESID 103 (D): H 7.310 7.310 7.446 -0.136 RESID 104 (I): N 126.102 126.102 119.021 7.081 RESID 104 (I): C 172.720 172.720 176.523 -3.803 RESID 104 (I): CA 65.307 65.307 64.012 1.295 RESID 104 (I): CB 35.733 35.733 37.442 -1.709 RESID 104 (I): H 7.372 7.372 7.452 -0.080 RESID 105 (A): N 112.554 112.554 118.257 -5.703 RESID 105 (A): C 177.247 177.247 177.573 -0.326 RESID 105 (A): CA 50.100 50.100 51.645 -1.545 RESID 105 (A): CB 17.583 17.583 19.133 -1.550 RESID 105 (A): H 6.904 6.904 7.554 -0.650 RESID 106 (G): N 102.538 102.538 106.856 -4.318 RESID 106 (G): C 173.806 173.806 175.566 -1.760 RESID 106 (G): CA 44.927 44.927 45.746 -0.819 RESID 106 (G): H 6.898 6.898 7.263 -0.365 RESID 107 (T): N 113.544 113.544 115.383 -1.839 RESID 107 (T): C 177.016 177.016 175.582 1.434 RESID 107 (T): CA 63.516 63.516 64.874 -1.358 RESID 107 (T): CB 68.163 68.163 69.043 -0.881 RESID 107 (T): H 8.163 8.163 7.998 0.165 RESID 108 (T): N 106.573 106.573 115.561 -8.988 RESID 108 (T): C 173.268 173.268 173.079 0.189 RESID 108 (T): CA 60.605 60.605 62.423 -1.819 RESID 108 (T): CB 68.841 68.841 69.590 -0.749 RESID 108 (T): H 7.075 7.075 7.548 -0.473 RESID 109 (S): N 112.536 112.536 115.739 -3.203 RESID 109 (S): C 174.094 174.094 173.351 0.743 RESID 109 (S): CA 53.701 53.701 57.051 -3.350 RESID 109 (S): CB 65.895 65.895 64.908 0.987 RESID 109 (S): H 7.060 7.060 7.803 -0.743 RESID 110 (T): N 113.004 113.004 113.888 -0.884 RESID 110 (T): C 175.876 175.876 175.610 0.266 RESID 110 (T): CA 59.162 59.162 60.066 -0.904 RESID 110 (T): CB 70.769 70.769 71.004 -0.235 RESID 110 (T): H 8.787 8.787 8.154 0.633 RESID 111 (L): N 122.967 122.967 123.774 -0.807 RESID 111 (L): C 178.174 178.174 178.677 -0.503 RESID 111 (L): CA 56.860 56.860 58.382 -1.522 RESID 111 (L): CB 39.984 39.984 41.383 -1.399 RESID 111 (L): H 8.741 8.741 8.803 -0.062 RESID 112 (Q): N 116.024 116.024 116.604 -0.580 RESID 112 (Q): C 179.694 179.694 178.686 1.008 RESID 112 (Q): CA 59.104 59.104 59.185 -0.081 RESID 112 (Q): CB 26.831 26.831 27.703 -0.872 RESID 112 (Q): H 8.081 8.081 8.618 -0.537 RESID 113 (E): N 121.141 121.141 119.617 1.524 RESID 113 (E): C 177.759 177.759 179.104 -1.345 RESID 113 (E): CA 58.358 58.358 58.879 -0.521 RESID 113 (E): CB 28.283 28.283 28.938 -0.655 RESID 113 (E): H 7.593 7.593 7.644 -0.051 RESID 114 (Q): N 118.198 118.198 119.579 -1.381 RESID 114 (Q): C 178.242 178.242 178.779 -0.537 RESID 114 (Q): CA 59.583 59.583 59.380 0.203 RESID 114 (Q): CB 26.944 26.944 28.916 -1.972 RESID 114 (Q): H 7.933 7.933 8.210 -0.277 RESID 115 (I): N 118.448 118.448 120.117 -1.669 RESID 115 (I): C 179.560 179.560 178.186 1.374 RESID 115 (I): CA 65.155 65.155 64.891 0.264 RESID 115 (I): CB 37.279 37.279 37.758 -0.479 RESID 115 (I): H 8.568 8.568 8.641 -0.073 RESID 116 (G): N 111.302 111.302 107.988 3.314 RESID 116 (G): C 176.050 176.050 175.637 0.413 RESID 116 (G): CA 46.771 46.771 46.853 -0.082 RESID 116 (G): H 8.091 8.091 8.109 -0.018 RESID 117 (W): N 121.876 121.876 121.246 0.630 RESID 117 (W): C 178.942 178.942 178.604 0.338 RESID 117 (W): CA 61.621 61.621 58.307 3.314 RESID 117 (W): CB 26.857 26.857 29.704 -2.848 RESID 117 (W): H 8.199 8.199 7.743 0.456 RESID 118 (M): N 116.528 116.528 117.556 -1.028 RESID 118 (M): C 177.384 177.384 177.192 0.192 RESID 118 (M): CA 59.275 59.275 58.782 0.493 RESID 118 (M): CB 33.959 33.959 33.103 0.856 RESID 118 (M): H 8.442 8.442 8.293 0.149 RESID 119 (T): N 105.036 105.036 107.453 -2.417 RESID 119 (T): C 173.698 173.698 174.890 -1.192 RESID 119 (T): CA 60.667 60.667 61.462 -0.795 RESID 119 (T): CB 69.513 69.513 69.526 -0.013 RESID 119 (T): H 7.840 7.840 7.828 0.012 RESID 120 (H): N 123.828 123.828 123.070 0.758 RESID 120 (H): CA 56.865 56.865 57.139 -0.274 RESID 120 (H): CB 28.064 28.064 31.229 -3.165 RESID 120 (H): H 7.160 7.160 7.718 -0.558 RESID 121 (N): N 119.862 119.862 120.783 -0.921 RESID 121 (N): C 172.676 172.676 173.633 -0.957 RESID 121 (N): CA 48.832 48.832 51.458 -2.626 RESID 121 (N): CB 39.097 39.097 39.066 0.031 RESID 121 (N): H 7.310 7.310 7.576 -0.266 RESID 123 (P): C 177.534 177.534 176.005 1.529 RESID 123 (P): CA 63.741 63.741 63.337 0.404 RESID 123 (P): CB 31.775 31.775 32.237 -0.462 RESID 124 (I): N 122.925 122.925 122.064 0.861 RESID 124 (I): C 176.283 176.283 174.767 1.516 RESID 124 (I): CA 58.730 58.730 57.214 1.516 RESID 124 (I): CB 37.233 37.233 38.036 -0.803 RESID 124 (I): H 8.174 8.174 8.617 -0.443 RESID 125 (P): C 176.868 176.868 177.150 -0.282 RESID 125 (P): CA 62.385 62.385 62.132 0.253 RESID 125 (P): CB 27.782 27.782 29.914 -2.132 RESID 126 (V): N 116.272 116.272 118.332 -2.060 RESID 126 (V): C 176.584 176.584 177.103 -0.519 RESID 126 (V): CA 65.369 65.369 65.888 -0.519 RESID 126 (V): CB 29.835 29.835 30.549 -0.714 RESID 126 (V): H 8.968 8.968 8.093 0.875 RESID 127 (G): N 106.453 106.453 108.806 -2.353 RESID 127 (G): C 174.703 174.703 175.509 -0.806 RESID 127 (G): CA 46.759 46.759 47.236 -0.477 RESID 127 (G): H 7.649 7.649 8.429 -0.780 RESID 128 (E): N 121.659 121.659 122.036 -0.377 RESID 128 (E): C 179.564 179.564 178.786 0.778 RESID 128 (E): CA 57.803 57.803 58.964 -1.161 RESID 128 (E): CB 28.427 28.427 29.480 -1.053 RESID 128 (E): H 7.491 7.491 7.571 -0.080 RESID 129 (I): N 121.519 121.519 120.088 1.431 RESID 129 (I): C 176.160 176.160 177.312 -1.152 RESID 129 (I): CA 64.796 64.796 64.957 -0.161 RESID 129 (I): CB 37.048 37.048 37.579 -0.531 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.436 -2.276 RESID 130 (Y): C 178.253 178.253 177.101 1.152 RESID 130 (Y): CA 55.169 55.169 59.830 -4.661 RESID 130 (Y): CB 35.832 35.832 37.792 -1.960 RESID 130 (Y): H 7.161 7.161 7.633 -0.472 RESID 131 (K): N 116.788 116.788 119.451 -2.663 RESID 131 (K): C 177.725 177.725 178.596 -0.871 RESID 131 (K): CA 59.987 59.987 59.733 0.254 RESID 131 (K): CB 31.065 31.065 32.172 -1.107 RESID 131 (K): H 7.892 7.892 7.811 0.081 RESID 132 (R): N 118.026 118.026 119.625 -1.599 RESID 132 (R): C 179.174 179.174 178.760 0.414 RESID 132 (R): CA 59.443 59.443 59.593 -0.150 RESID 132 (R): CB 28.352 28.352 30.007 -1.655 RESID 132 (R): H 7.443 7.443 7.776 -0.333 RESID 133 (W): N 122.221 122.221 118.568 3.653 RESID 133 (W): C 178.412 178.412 178.950 -0.538 RESID 133 (W): CA 57.964 57.964 58.853 -0.889 RESID 133 (W): CB 28.473 28.473 28.602 -0.129 RESID 133 (W): H 7.838 7.838 7.545 0.293 RESID 134 (I): N 119.651 119.651 120.015 -0.364 RESID 134 (I): C 178.206 178.206 178.274 -0.068 RESID 134 (I): CA 64.967 64.967 65.794 -0.827 RESID 134 (I): CB 36.899 36.899 37.463 -0.564 RESID 134 (I): H 8.356 8.356 7.914 0.442 RESID 135 (I): N 121.563 121.563 120.017 1.546 RESID 135 (I): C 178.458 178.458 178.094 0.364 RESID 135 (I): CA 65.746 65.746 65.376 0.369 RESID 135 (I): CB 36.587 36.587 37.693 -1.106 RESID 135 (I): H 8.721 8.721 8.127 0.594 RESID 136 (L): N 122.910 122.910 120.916 1.994 RESID 136 (L): C 180.667 180.667 178.848 1.819 RESID 136 (L): CA 58.362 58.362 58.051 0.311 RESID 136 (L): CB 40.278 40.278 41.381 -1.103 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.769 1.531 RESID 137 (G): C 175.559 175.559 176.158 -0.599 RESID 137 (G): CA 47.114 47.114 47.172 -0.058 RESID 137 (G): H 8.104 8.104 8.002 0.102 RESID 138 (L): N 123.101 123.101 122.331 0.770 RESID 138 (L): C 178.850 178.850 178.608 0.242 RESID 138 (L): CA 57.568 57.568 57.832 -0.264 RESID 138 (L): CB 40.986 40.986 41.508 -0.522 RESID 138 (L): H 9.333 9.333 8.275 1.058 RESID 139 (N): N 117.852 117.852 117.581 0.271 RESID 139 (N): C 177.742 177.742 177.392 0.350 RESID 139 (N): CA 56.533 56.533 56.800 -0.267 RESID 139 (N): CB 38.540 38.540 38.537 0.003 RESID 139 (N): H 8.600 8.600 8.353 0.247 RESID 140 (K): N 119.693 119.693 120.608 -0.915 RESID 140 (K): C 178.941 178.941 179.115 -0.174 RESID 140 (K): CA 59.532 59.532 59.348 0.184 RESID 140 (K): CB 31.590 31.590 32.386 -0.796 RESID 140 (K): H 7.498 7.498 7.560 -0.062 RESID 141 (I): N 120.496 120.496 119.580 0.916 RESID 141 (I): C 178.242 178.242 178.338 -0.096 RESID 141 (I): CA 64.715 64.715 65.243 -0.528 RESID 141 (I): CB 37.361 37.361 38.249 -0.888 RESID 141 (I): H 7.830 7.830 7.952 -0.122 RESID 142 (V): N 118.907 118.907 118.838 0.069 RESID 142 (V): C 178.837 178.837 177.751 1.086 RESID 142 (V): CA 65.073 65.073 65.778 -0.704 RESID 142 (V): CB 30.815 30.815 31.648 -0.833 RESID 142 (V): H 8.405 8.405 8.179 0.226 RESID 143 (R): N 118.053 118.053 118.705 -0.652 RESID 143 (R): C 177.905 177.905 178.138 -0.233 RESID 143 (R): CA 57.985 57.985 57.885 0.100 RESID 143 (R): CB 29.022 29.022 29.839 -0.817 RESID 143 (R): H 7.497 7.497 8.156 -0.659 RESID 144 (M): N 117.938 117.938 118.346 -0.408 RESID 144 (M): C 177.038 177.038 177.034 0.004 RESID 144 (M): CA 57.002 57.002 56.955 0.047 RESID 144 (M): CB 31.937 31.937 33.287 -1.350 RESID 144 (M): H 7.794 7.794 7.828 -0.034 RESID 145 (Y): N 117.996 117.996 123.951 -5.955 RESID 145 (Y): C 175.823 175.823 174.384 1.439 RESID 145 (Y): CA 58.392 58.392 60.107 -1.715 RESID 145 (Y): CB 38.055 38.055 37.931 0.124 RESID 145 (Y): H 7.957 7.957 7.812 0.145 RESID 146 (S): N 117.703 117.703 119.603 -1.900 RESID 146 (S): CA 55.843 55.843 57.027 -1.184 RESID 146 (S): CB 62.819 62.819 62.932 -0.113 RESID 146 (S): H 7.816 7.816 7.857 -0.041 RESID 147 (P): C 177.307 177.307 176.021 1.286 RESID 147 (P): CA 62.982 62.982 62.822 0.160 RESID 147 (P): CB 31.105 31.105 32.165 -1.060 RESID 148 (T): N 114.189 114.189 113.501 0.688 RESID 148 (T): C 174.384 174.384 172.763 1.621 RESID 148 (T): CA 61.754 61.754 62.369 -0.615 RESID 148 (T): CB 69.126 69.126 69.571 -0.445 RESID 148 (T): H 8.243 8.243 8.234 0.009 RESID 149 (S): N 118.039 118.039 119.265 -1.226 RESID 149 (S): C 176.049 176.049 173.428 2.621 RESID 149 (S): CA 57.084 57.084 57.533 -0.450 RESID 149 (S): CB 63.773 63.773 64.987 -1.214 RESID 149 (S): H 8.209 8.209 8.112 0.097 RESID 150 (I): N 123.218 123.218 120.031 3.187 RESID 150 (I): C 175.838 175.838 176.057 -0.219 RESID 150 (I): CA 61.409 61.409 62.575 -1.166 RESID 150 (I): CB 37.304 37.304 37.711 -0.407 RESID 150 (I): H 8.462 8.462 8.933 -0.471 RESID 151 (L): N 120.025 120.025 119.862 0.163 RESID 151 (L): C 177.716 177.716 177.685 0.031 RESID 151 (L): CA 56.064 56.064 56.949 -0.885 RESID 151 (L): CB 40.557 40.557 41.376 -0.819 RESID 151 (L): H 7.571 7.571 8.205 -0.634 RESID 152 (D): N 116.908 116.908 116.012 0.896 RESID 152 (D): C 175.895 175.895 175.553 0.342 RESID 152 (D): CA 53.746 53.746 53.425 0.320 RESID 152 (D): CB 41.286 41.286 39.939 1.347 RESID 152 (D): H 7.630 7.630 8.413 -0.783 RESID 153 (I): N 122.319 122.319 123.215 -0.896 RESID 153 (I): C 173.853 173.853 175.299 -1.446 RESID 153 (I): CA 59.638 59.638 60.938 -1.300 RESID 153 (I): CB 34.747 34.747 35.995 -1.248 RESID 153 (I): H 7.403 7.403 7.342 0.061 RESID 154 (R): N 124.387 124.387 126.524 -2.137 RESID 154 (R): C 175.827 175.827 175.211 0.616 RESID 154 (R): CA 53.765 53.765 54.075 -0.310 RESID 154 (R): CB 31.680 31.680 32.751 -1.071 RESID 154 (R): H 8.139 8.139 7.910 0.229 RESID 155 (Q): N 127.249 127.249 124.556 2.693 RESID 155 (Q): C 177.138 177.138 175.463 1.675 RESID 155 (Q): CA 55.402 55.402 55.773 -0.371 RESID 155 (Q): CB 26.369 26.369 29.179 -2.810 RESID 155 (Q): H 7.672 7.672 7.643 0.029 RESID 156 (G): N 116.938 116.938 112.782 4.156 RESID 156 (G): C 173.487 173.487 175.040 -1.553 RESID 156 (G): CA 44.636 44.636 43.051 1.585 RESID 156 (G): H 9.758 9.758 8.491 1.267 RESID 157 (P): C 177.032 177.032 177.175 -0.143 RESID 157 (P): CA 65.230 65.230 64.651 0.579 RESID 157 (P): CB 29.734 29.734 32.031 -2.297 RESID 158 (K): N 115.461 115.461 115.455 0.006 RESID 158 (K): C 175.647 175.647 175.725 -0.078 RESID 158 (K): CA 53.583 53.583 55.075 -1.492 RESID 158 (K): CB 31.253 31.253 32.775 -1.522 RESID 158 (K): H 8.450 8.450 7.965 0.485 RESID 159 (E): N 126.095 126.095 122.115 3.980 RESID 159 (E): C 174.613 174.613 174.897 -0.284 RESID 159 (E): CA 53.043 53.043 53.559 -0.516 RESID 159 (E): CB 30.960 30.960 30.244 0.716 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 177.064 0.501 RESID 160 (P): CA 62.981 62.981 63.160 -0.179 RESID 160 (P): CB 31.564 31.564 32.134 -0.570 RESID 161 (F): N 128.287 128.287 124.828 3.459 RESID 161 (F): C 176.802 176.802 176.914 -0.112 RESID 161 (F): CA 62.535 62.535 62.366 0.169 RESID 161 (F): CB 38.448 38.448 39.729 -1.281 RESID 161 (F): H 9.394 9.394 9.160 0.234 RESID 162 (R): N 116.012 116.012 117.108 -1.096 RESID 162 (R): C 177.306 177.306 177.245 0.061 RESID 162 (R): CA 59.309 59.309 59.089 0.220 RESID 162 (R): CB 28.973 28.973 29.013 -0.040 RESID 162 (R): H 8.971 8.971 8.472 0.499 RESID 163 (D): N 119.311 119.311 120.872 -1.561 RESID 163 (D): C 178.200 178.200 178.054 0.146 RESID 163 (D): CA 56.674 56.674 56.889 -0.215 RESID 163 (D): CB 39.404 39.404 40.650 -1.246 RESID 163 (D): H 6.904 6.904 7.758 -0.854 RESID 164 (Y): N 124.751 124.751 122.162 2.589 RESID 164 (Y): C 175.827 175.827 176.930 -1.103 RESID 164 (Y): CA 59.022 59.022 61.518 -2.496 RESID 164 (Y): CB 37.334 37.334 38.127 -0.793 RESID 164 (Y): H 7.530 7.530 7.598 -0.068 RESID 165 (V): N 120.451 120.451 119.004 1.447 RESID 165 (V): C 177.809 177.809 178.027 -0.218 RESID 165 (V): CA 65.890 65.890 66.950 -1.060 RESID 165 (V): CB 30.516 30.516 30.837 -0.321 RESID 165 (V): H 8.199 8.199 8.019 0.180 RESID 166 (D): N 117.911 117.911 119.367 -1.456 RESID 166 (D): C 178.810 178.810 178.804 0.006 RESID 166 (D): CA 57.211 57.211 57.477 -0.266 RESID 166 (D): CB 40.419 40.419 40.248 0.171 RESID 166 (D): H 7.436 7.436 7.804 -0.368 RESID 167 (R): N 119.417 119.417 120.114 -0.697 RESID 167 (R): C 178.956 178.956 178.384 0.572 RESID 167 (R): CA 59.500 59.500 59.533 -0.033 RESID 167 (R): CB 29.748 29.748 30.214 -0.466 RESID 167 (R): H 7.846 7.846 7.929 -0.083 RESID 168 (F): N 124.802 124.802 120.410 4.392 RESID 168 (F): C 177.173 177.173 177.081 0.092 RESID 168 (F): CA 61.738 61.738 61.931 -0.193 RESID 168 (F): CB 38.397 38.397 38.775 -0.378 RESID 168 (F): H 8.937 8.937 8.535 0.402 RESID 169 (Y): N 116.773 116.773 120.012 -3.239 RESID 169 (Y): C 178.933 178.933 177.387 1.546 RESID 169 (Y): CA 62.795 62.795 62.038 0.757 RESID 169 (Y): CB 36.463 36.463 38.385 -1.922 RESID 169 (Y): H 8.588 8.588 8.854 -0.266 RESID 170 (K): N 121.137 121.137 119.619 1.518 RESID 170 (K): C 179.460 179.460 179.074 0.386 RESID 170 (K): CA 59.469 59.469 59.342 0.127 RESID 170 (K): CB 31.416 31.416 31.945 -0.529 RESID 170 (K): H 8.188 8.188 8.361 -0.173 RESID 171 (T): N 117.164 117.164 117.424 -0.260 RESID 171 (T): C 175.757 175.757 176.362 -0.605 RESID 171 (T): CA 65.985 65.985 66.232 -0.247 RESID 171 (T): CB 67.866 67.866 68.847 -0.981 RESID 171 (T): H 7.593 7.593 7.806 -0.213 RESID 172 (L): N 122.652 122.652 121.589 1.063 RESID 172 (L): C 178.272 178.272 178.366 -0.094 RESID 172 (L): CA 57.093 57.093 57.756 -0.663 RESID 172 (L): CB 41.061 41.061 41.489 -0.428 RESID 172 (L): H 7.822 7.822 7.904 -0.082 RESID 173 (R): N 116.836 116.836 119.951 -3.115 RESID 173 (R): C 177.861 177.861 177.691 0.170 RESID 173 (R): CA 57.454 57.454 57.999 -0.545 RESID 173 (R): CB 28.836 28.836 29.337 -0.501 RESID 173 (R): H 7.868 7.868 7.973 -0.105 RESID 174 (A): N 122.072 122.072 119.872 2.200 RESID 174 (A): C 178.754 178.754 177.630 1.124 RESID 174 (A): CA 53.140 53.140 52.196 0.944 RESID 174 (A): CB 17.696 17.696 18.832 -1.136 RESID 174 (A): H 7.502 7.502 7.333 0.169 RESID 175 (E): N 118.608 118.608 118.936 -0.328 RESID 175 (E): CA 56.862 56.862 55.867 0.995 RESID 175 (E): CB 29.061 29.061 30.450 -1.389 RESID 175 (E): H 7.891 7.891 7.409 0.482 RESID 176 (Q): C 176.010 176.010 174.569 1.441 RESID 176 (Q): CA 55.871 55.871 55.271 0.600 RESID 176 (Q): CB 27.612 27.612 27.688 -0.076 RESID 177 (A): N 123.211 123.211 127.095 -3.884 RESID 177 (A): C 177.935 177.935 175.642 2.293 RESID 177 (A): CA 52.492 52.492 51.263 1.229 RESID 177 (A): CB 18.267 18.267 20.581 -2.314 RESID 177 (A): H 7.910 7.910 8.092 -0.182 RESID 178 (S): N 114.405 114.405 114.637 -0.232 RESID 178 (S): C 174.829 174.829 176.429 -1.600 RESID 178 (S): CA 57.818 57.818 58.376 -0.558 RESID 178 (S): CB 63.324 63.324 64.491 -1.167 RESID 178 (S): H 8.050 8.050 8.221 -0.171 RESID 179 (Q): N 121.601 121.601 123.553 -1.952 RESID 179 (Q): CA 56.477 56.477 58.633 -2.155 RESID 179 (Q): CB 28.612 28.612 28.680 -0.068 RESID 179 (Q): H 8.387 8.387 8.903 -0.516 RESID 182 (K): C 177.038 177.038 178.655 -1.617 RESID 183 (N): N 119.440 119.440 118.510 0.930 RESID 183 (N): C 175.535 175.535 177.142 -1.607 RESID 183 (N): CA 53.510 53.510 56.077 -2.567 RESID 183 (N): CB 38.063 38.063 38.234 -0.172 RESID 183 (N): H 8.361 8.361 8.295 0.066 RESID 184 (A): N 123.874 123.874 121.885 1.989 RESID 184 (A): C 178.395 178.395 179.590 -1.195 RESID 184 (A): CA 53.252 53.252 54.993 -1.741 RESID 184 (A): CB 18.013 18.013 18.115 -0.102 RESID 184 (A): H 8.113 8.113 7.710 0.403 RESID 185 (A): N 122.374 122.374 121.326 1.048 RESID 185 (A): C 179.011 179.011 179.517 -0.506 RESID 185 (A): CA 52.991 52.991 55.441 -2.450 RESID 185 (A): CB 17.509 17.509 18.473 -0.964 RESID 185 (A): H 8.228 8.228 7.885 0.343 RESID 186 (T): N 114.868 114.868 113.544 1.324 RESID 186 (T): C 175.524 175.524 176.398 -0.874 RESID 186 (T): CA 64.805 64.805 66.858 -2.053 RESID 186 (T): CB 68.599 68.599 69.122 -0.523 RESID 186 (T): H 8.065 8.065 7.950 0.115 RESID 187 (E): N 120.429 120.429 118.571 1.858 RESID 187 (E): C 177.966 177.966 177.453 0.513 RESID 187 (E): CA 59.121 59.121 58.701 0.420 RESID 187 (E): CB 28.388 28.388 30.245 -1.857 RESID 187 (E): H 8.501 8.501 8.026 0.475 RESID 188 (T): N 113.138 113.138 113.606 -0.468 RESID 188 (T): C 176.432 176.432 175.666 0.766 RESID 188 (T): CA 64.518 64.518 63.517 1.001 RESID 188 (T): CB 68.412 68.412 70.018 -1.606 RESID 188 (T): H 7.655 7.655 8.171 -0.516 RESID 189 (L): N 123.675 123.675 125.100 -1.425 RESID 189 (L): C 177.464 177.464 178.146 -0.682 RESID 189 (L): CA 57.020 57.020 57.559 -0.539 RESID 189 (L): CB 41.061 41.061 41.235 -0.174 RESID 189 (L): H 7.774 7.774 7.916 -0.142 RESID 190 (L): N 119.986 119.986 119.940 0.046 RESID 190 (L): C 180.380 180.380 177.765 2.615 RESID 190 (L): CA 57.020 57.020 57.500 -0.480 RESID 190 (L): CB 40.622 40.622 41.104 -0.482 RESID 190 (L): H 7.555 7.555 7.660 -0.105 RESID 191 (V): N 117.204 117.204 114.977 2.227 RESID 191 (V): C 177.419 177.419 178.991 -1.572 RESID 191 (V): CA 65.633 65.633 65.542 0.091 RESID 191 (V): CB 30.956 30.956 31.469 -0.513 RESID 191 (V): H 7.362 7.362 7.465 -0.103 RESID 192 (Q): N 117.410 117.410 120.139 -2.729 RESID 192 (Q): C 177.688 177.688 177.244 0.444 RESID 192 (Q): CA 58.390 58.390 58.599 -0.209 RESID 192 (Q): CB 27.993 27.993 28.691 -0.698 RESID 192 (Q): H 7.833 7.833 8.478 -0.645 RESID 193 (N): N 115.828 115.828 115.464 0.364 RESID 193 (N): C 174.885 174.885 174.015 0.870 RESID 193 (N): CA 52.412 52.412 53.186 -0.774 RESID 193 (N): CB 37.762 37.762 39.888 -2.126 RESID 193 (N): H 7.754 7.754 8.305 -0.551 RESID 194 (A): N 124.973 124.973 122.716 2.257 RESID 194 (A): C 175.707 175.707 176.993 -1.286 RESID 194 (A): CA 51.299 51.299 51.986 -0.687 RESID 194 (A): CB 17.899 17.899 19.608 -1.709 RESID 194 (A): H 7.223 7.223 7.512 -0.289 RESID 195 (N): N 119.681 119.681 119.618 0.063 RESID 195 (N): C 172.979 172.979 175.293 -2.314 RESID 195 (N): CA 50.977 50.977 51.886 -0.909 RESID 195 (N): CB 34.826 34.826 37.172 -2.346 RESID 195 (N): H 8.998 8.998 8.342 0.656 RESID 196 (P): C 178.957 178.957 178.272 0.685 RESID 196 (P): CA 66.313 66.313 66.384 -0.071 RESID 196 (P): CB 31.188 31.188 31.766 -0.578 RESID 197 (D): N 115.972 115.972 116.590 -0.618 RESID 197 (D): C 179.114 179.114 178.187 0.927 RESID 197 (D): CA 56.882 56.882 56.418 0.464 RESID 197 (D): CB 40.323 40.323 40.737 -0.414 RESID 197 (D): H 7.626 7.626 8.499 -0.873 RESID 198 (C): N 116.920 116.920 119.648 -2.728 RESID 198 (C): C 176.548 176.548 176.299 0.249 RESID 198 (C): CA 63.112 63.112 60.969 2.143 RESID 198 (C): CB 27.065 27.065 27.559 -0.494 RESID 198 (C): H 8.484 8.484 9.020 -0.536 RESID 199 (K): N 122.047 122.047 120.953 1.094 RESID 199 (K): C 178.115 178.115 178.642 -0.527 RESID 199 (K): CA 60.964 60.964 60.188 0.776 RESID 199 (K): CB 31.374 31.374 32.228 -0.854 RESID 199 (K): H 9.403 9.403 8.508 0.895 RESID 200 (T): N 113.368 113.368 114.972 -1.604 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 66.485 -0.266 RESID 200 (T): CB 68.305 68.305 68.615 -0.310 RESID 200 (T): H 7.513 7.513 7.566 -0.053 RESID 201 (I): N 122.754 122.754 120.831 1.923 RESID 201 (I): C 178.422 178.422 178.254 0.168 RESID 201 (I): CA 63.967 63.967 64.153 -0.186 RESID 201 (I): CB 37.242 37.242 37.847 -0.605 RESID 201 (I): H 6.717 6.717 7.102 -0.385 RESID 202 (L): N 119.172 119.172 120.374 -1.202 RESID 202 (L): C 180.658 180.658 179.054 1.604 RESID 202 (L): CA 57.088 57.088 57.704 -0.616 RESID 202 (L): CB 40.987 40.987 41.441 -0.454 RESID 202 (L): H 8.393 8.393 8.480 -0.087 RESID 203 (K): N 119.364 119.364 119.345 0.019 RESID 203 (K): C 178.347 178.347 176.960 1.387 RESID 203 (K): CA 58.297 58.297 57.326 0.971 RESID 203 (K): CB 30.704 30.704 32.157 -1.453 RESID 203 (K): H 8.407 8.407 8.456 -0.049 RESID 204 (A): N 120.509 120.509 120.987 -0.478 RESID 204 (A): C 178.811 178.811 177.588 1.223 RESID 204 (A): CA 52.929 52.929 51.731 1.198 RESID 204 (A): CB 17.493 17.493 19.227 -1.734 RESID 204 (A): H 7.076 7.076 7.411 -0.335 RESID 205 (L): N 118.566 118.566 119.962 -1.396 RESID 205 (L): C 178.468 178.468 177.809 0.659 RESID 205 (L): CA 55.890 55.890 54.066 1.824 RESID 205 (L): CB 41.396 41.396 42.715 -1.319 RESID 205 (L): H 7.325 7.325 7.192 0.133 RESID 206 (G): N 104.977 104.977 107.506 -2.529 RESID 206 (G): C 171.732 171.732 174.984 -3.252 RESID 206 (G): CA 43.912 43.912 44.140 -0.228 RESID 206 (G): H 7.392 7.392 8.458 -1.066 RESID 207 (P): C 178.103 178.103 177.608 0.495 RESID 207 (P): CA 63.017 63.017 63.944 -0.927 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.779 3.211 RESID 208 (G): C 174.548 174.548 173.958 0.590 RESID 208 (G): CA 44.911 44.911 44.155 0.756 RESID 208 (G): H 8.660 8.660 8.085 0.575 RESID 209 (A): N 123.671 123.671 124.752 -1.081 RESID 209 (A): C 177.737 177.737 178.094 -0.357 RESID 209 (A): CA 52.003 52.003 52.448 -0.445 RESID 209 (A): CB 18.649 18.649 19.324 -0.675 RESID 209 (A): H 7.060 7.060 7.682 -0.622 RESID 210 (T): N 113.573 113.573 115.423 -1.850 RESID 210 (T): C 175.876 175.876 176.296 -0.420 RESID 210 (T): CA 59.969 59.969 60.553 -0.584 RESID 210 (T): CB 70.921 70.921 70.620 0.301 RESID 210 (T): H 8.509 8.509 8.102 0.407 RESID 211 (L): N 122.818 122.818 123.864 -1.046 RESID 211 (L): C 179.156 179.156 179.174 -0.018 RESID 211 (L): CA 57.717 57.717 58.583 -0.866 RESID 211 (L): CB 40.094 40.094 41.557 -1.463 RESID 211 (L): H 8.808 8.808 8.727 0.081 RESID 212 (E): N 117.954 117.954 119.192 -1.238 RESID 212 (E): C 179.562 179.562 178.705 0.857 RESID 212 (E): CA 59.912 59.912 59.736 0.176 RESID 212 (E): CB 28.175 28.175 29.203 -1.028 RESID 212 (E): H 8.486 8.486 8.711 -0.225 RESID 213 (E): N 120.923 120.923 120.068 0.855 RESID 213 (E): C 180.145 180.145 178.835 1.310 RESID 213 (E): CA 59.008 59.008 59.235 -0.227 RESID 213 (E): CB 28.702 28.702 29.498 -0.796 RESID 213 (E): H 7.686 7.686 7.553 0.133 RESID 214 (M): N 120.367 120.367 119.020 1.347 RESID 214 (M): C 177.479 177.479 178.502 -1.023 RESID 214 (M): CA 59.799 59.799 59.674 0.125 RESID 214 (M): CB 32.189 32.189 32.655 -0.466 RESID 214 (M): H 8.438 8.438 8.426 0.012 RESID 215 (M): N 117.265 117.265 119.324 -2.059 RESID 215 (M): C 179.727 179.727 178.162 1.565 RESID 215 (M): CA 58.940 58.940 58.560 0.380 RESID 215 (M): CB 31.807 31.807 32.100 -0.293 RESID 215 (M): H 8.680 8.680 8.406 0.274 RESID 216 (T): N 117.065 117.065 114.815 2.250 RESID 216 (T): C 176.723 176.723 177.265 -0.542 RESID 216 (T): CA 66.075 66.075 66.570 -0.495 RESID 216 (T): CB 68.120 68.120 68.619 -0.499 RESID 216 (T): H 8.238 8.238 7.979 0.259 RESID 217 (A): N 123.284 123.284 124.713 -1.429 RESID 217 (A): C 179.598 179.598 178.626 0.972 RESID 217 (A): CA 54.428 54.428 54.445 -0.017 RESID 217 (A): CB 18.026 18.026 18.578 -0.553 RESID 217 (A): H 7.900 7.900 8.230 -0.330 RESID 218 (C): N 111.318 111.318 116.277 -4.959 RESID 218 (C): C 175.569 175.569 173.912 1.657 RESID 218 (C): CA 59.945 59.945 58.449 1.496 RESID 218 (C): CB 27.627 27.627 28.091 -0.464 RESID 218 (C): H 7.318 7.318 7.688 -0.370 RESID 219 (Q): N 122.549 122.549 121.482 1.067 RESID 219 (Q): C 176.515 176.515 176.327 0.188 RESID 219 (Q): CA 57.863 57.863 57.278 0.585 RESID 219 (Q): CB 27.685 27.685 28.931 -1.246 RESID 219 (Q): H 7.437 7.437 7.389 0.048 RESID 220 (G): N 110.115 110.115 113.293 -3.178 RESID 220 (G): C 174.546 174.546 173.805 0.741 RESID 220 (G): CA 44.931 44.931 45.408 -0.477 RESID 220 (G): H 8.555 8.555 8.650 -0.095 N HA C CA CB H RESID 3 (V): -0.990 ----- 0.161 -1.255 -2.526 -0.154 RESID 4 (Q): -1.501 ----- 1.277 -0.174 -0.728 -0.256 RESID 5 (N): 1.790 ----- -0.309 -2.886 -1.420 0.071 RESID 6 (L): -4.721 ----- 0.744 -0.252 -1.650 -0.559 RESID 7 (Q): -1.330 ----- 0.215 0.196 -1.163 -0.775 RESID 8 (G): 2.054 ----- 0.238 -0.043 ----- 0.478 RESID 9 (Q): 1.212 ----- -0.357 -1.350 -0.522 -0.150 RESID 10 (M): -1.409 ----- -0.676 0.006 -0.583 -0.190 RESID 11 (V): 0.179 ----- -0.054 0.198 -0.414 0.129 RESID 12 (H): 2.457 ----- ----- 2.747 1.329 1.102 RESID 13 (Q): 2.064 ----- -0.900 -0.738 0.869 -0.298 RESID 14 (A): -1.869 ----- 0.166 -0.575 -1.533 -0.107 RESID 15 (I): 0.340 ----- -2.088 0.002 -0.337 -0.208 RESID 16 (S): 1.884 ----- -0.234 -0.812 -1.183 -0.040 RESID 17 (P): ----- ----- 0.748 -0.323 -0.619 ----- RESID 18 (R): -0.801 ----- 1.436 -0.973 -1.178 0.221 RESID 19 (T): 2.115 ----- -0.941 -0.926 -0.641 0.276 RESID 20 (L): -0.309 ----- -0.241 -0.407 -1.063 -0.601 RESID 21 (N): -1.007 ----- 0.153 -0.481 -0.696 0.214 RESID 22 (A): -0.807 ----- ----- -0.728 -0.709 -0.263 RESID 23 (W): ----- ----- -2.194 -2.039 -0.516 ----- RESID 24 (V): -1.099 ----- 0.790 0.381 -0.834 0.039 RESID 25 (K): -2.922 ----- 0.141 -1.367 -1.516 0.190 RESID 26 (V): ----- ----- -0.522 -1.052 ----- ----- RESID 27 (V): 1.795 ----- 1.250 -0.701 -0.788 -0.116 RESID 28 (E): 1.055 ----- -0.702 -0.656 -0.504 0.665 RESID 29 (E): -2.668 ----- -0.473 0.179 -0.302 -0.028 RESID 30 (K): -4.348 ----- 1.064 0.995 1.455 -0.025 RESID 31 (A): 0.330 ----- -2.628 -1.789 -1.853 0.500 RESID 32 (F): -3.197 ----- 0.232 1.782 -1.253 -0.831 RESID 33 (S): -4.138 ----- -0.874 -1.448 -0.489 -0.447 RESID 34 (P): ----- ----- 0.100 0.442 -0.967 ----- RESID 35 (E): -1.288 ----- -1.359 -0.644 -0.192 -0.334 RESID 36 (V): -2.587 ----- -0.788 -1.541 -1.031 0.239 RESID 37 (I): -0.871 ----- 0.409 0.177 -1.510 -0.089 RESID 38 (P): ----- ----- 1.146 -0.968 -1.943 ----- RESID 39 (M): -0.174 ----- -1.006 0.290 -0.545 -0.505 RESID 40 (F): -0.172 ----- 1.516 -0.487 -1.327 -0.239 RESID 41 (S): -1.351 ----- -0.783 0.565 ----- 0.202 RESID 42 (A): -2.819 ----- 0.060 -0.291 -1.144 0.136 RESID 44 (S): -0.992 ----- 0.615 -0.205 0.217 -0.498 RESID 45 (E): 2.675 ----- 0.845 0.412 -0.785 -0.233 RESID 46 (G): 4.997 ----- 0.395 0.231 ----- 0.606 RESID 47 (A): -4.294 ----- 1.205 0.726 -0.040 -0.029 RESID 48 (T): -6.094 ----- 0.026 0.054 0.187 0.752 RESID 49 (P): ----- ----- -1.642 0.581 -1.909 ----- RESID 50 (Q): -0.851 ----- 1.107 0.519 -0.265 0.106 RESID 51 (D): 0.497 ----- -0.780 0.030 0.126 0.319 RESID 52 (L): 0.464 ----- -0.010 -0.411 -2.298 -0.272 RESID 53 (N): 0.914 ----- 0.609 -0.100 -1.623 0.220 RESID 54 (T): 2.046 ----- 0.324 -0.032 -0.958 0.362 RESID 55 (M): -0.083 ----- 0.760 1.410 -0.000 -0.043 RESID 56 (L): 0.513 ----- -0.492 -0.632 -1.284 0.525 RESID 57 (N): -2.103 ----- -1.068 -1.238 -0.489 -0.298 RESID 58 (T): -3.778 ----- -0.751 -1.901 -0.154 -0.264 RESID 59 (V): 5.644 ----- -0.765 2.286 -1.099 -0.126 RESID 60 (G): 2.714 ----- -0.812 -2.304 ----- 0.720 RESID 61 (G): 0.642 ----- -1.417 -0.844 ----- -0.063 RESID 62 (H): -3.571 ----- ----- 0.631 0.125 0.585 RESID 63 (Q): -5.606 ----- 1.463 1.098 -0.949 -0.071 RESID 64 (A): -0.943 ----- 1.385 -0.583 -1.480 -1.252 RESID 65 (A): -0.013 ----- 0.104 -0.411 -1.058 -0.131 RESID 66 (M): -2.553 ----- 1.081 -2.134 -2.363 -0.176 RESID 67 (Q): 2.161 ----- -0.293 -0.429 -1.458 -0.062 RESID 68 (M): 0.727 ----- 0.618 -1.052 -0.930 -0.188 RESID 69 (L): 3.366 ----- -0.353 0.540 -0.539 -0.126 RESID 70 (K): -0.793 ----- 0.283 -0.732 -1.502 -0.054 RESID 71 (E): 0.916 ----- 0.201 -0.292 -1.190 0.194 RESID 72 (T): 0.622 ----- -0.414 -0.407 -0.631 0.088 RESID 73 (I): 0.099 ----- -0.863 -0.371 -0.848 -0.326 RESID 74 (N): -0.782 ----- 0.914 -0.522 -0.768 -0.442 RESID 75 (E): 1.315 ----- 0.750 -0.295 -1.020 0.001 RESID 76 (E): 1.646 ----- 0.835 -0.727 -2.317 -0.039 RESID 77 (A): 2.862 ----- -0.292 -0.538 -1.457 0.274 RESID 78 (A): -1.054 ----- 2.080 -0.504 -1.497 -0.237 RESID 79 (E): 1.738 ----- 0.146 -0.749 -1.698 0.095 RESID 80 (W): -0.746 ----- 1.614 0.376 -0.822 -0.346 RESID 81 (D): 2.011 ----- -0.133 -0.102 -0.974 0.002 RESID 82 (R): 2.220 ----- -0.290 0.141 -0.619 0.383 RESID 83 (L): -1.148 ----- -0.838 -2.036 -0.813 -0.302 RESID 84 (H): 1.986 ----- ----- 0.142 -3.358 -0.265 RESID 85 (P): ----- ----- 0.235 -0.017 -1.369 ----- RESID 86 (V): -0.884 ----- -0.041 -1.829 -0.371 -0.169 RESID 87 (H): 1.146 ----- ----- 0.001 -2.322 0.055 RESID 88 (A): -1.356 ----- -0.648 -0.545 -0.187 -0.167 RESID 89 (G): 1.526 ----- -1.387 -0.150 ----- 0.832 RESID 90 (P): ----- ----- 0.774 -0.021 -1.232 ----- RESID 91 (I): 0.739 ----- -0.531 0.804 0.051 0.096 RESID 92 (A): 0.161 ----- -1.797 -1.062 -1.506 -0.606 RESID 93 (P): ----- ----- 0.924 -1.021 -1.238 ----- RESID 94 (G): 8.030 ----- 0.531 0.005 ----- 0.384 RESID 95 (Q): 1.344 ----- 0.427 -0.364 -2.650 -0.091 RESID 96 (M): 1.083 ----- 0.842 -0.316 -1.201 0.042 RESID 97 (R): -2.898 ----- -0.873 -1.607 -1.905 0.060 RESID 98 (E): -2.035 ----- -0.561 -1.374 -0.936 -0.069 RESID 99 (P): ----- ----- 0.769 0.079 ----- ----- RESID 100 (R): 1.352 ----- 0.061 -2.771 -2.520 1.177 RESID 101 (G): 8.687 ----- 0.029 0.463 ----- 2.353 RESID 102 (S): -0.817 ----- 0.719 -1.477 -1.406 0.572 RESID 103 (D): 0.149 ----- 1.945 -0.683 0.189 -0.136 RESID 104 (I): 7.081 ----- -3.803 1.295 -1.709 -0.080 RESID 105 (A): -5.703 ----- -0.326 -1.545 -1.550 -0.650 RESID 106 (G): -4.318 ----- -1.760 -0.819 ----- -0.365 RESID 107 (T): -1.839 ----- 1.434 -1.358 -0.881 0.165 RESID 108 (T): -8.988 ----- 0.189 -1.819 -0.749 -0.473 RESID 109 (S): -3.203 ----- 0.743 -3.350 0.987 -0.743 RESID 110 (T): -0.884 ----- 0.266 -0.904 -0.235 0.633 RESID 111 (L): -0.807 ----- -0.503 -1.522 -1.399 -0.062 RESID 112 (Q): -0.580 ----- 1.008 -0.081 -0.872 -0.537 RESID 113 (E): 1.524 ----- -1.345 -0.521 -0.655 -0.051 RESID 114 (Q): -1.381 ----- -0.537 0.203 -1.972 -0.277 RESID 115 (I): -1.669 ----- 1.374 0.264 -0.479 -0.073 RESID 116 (G): 3.314 ----- 0.413 -0.082 ----- -0.018 RESID 117 (W): 0.630 ----- 0.338 3.314 -2.848 0.456 RESID 118 (M): -1.028 ----- 0.192 0.493 0.856 0.149 RESID 119 (T): -2.417 ----- -1.192 -0.795 -0.013 0.012 RESID 120 (H): 0.758 ----- ----- -0.274 -3.165 -0.558 RESID 121 (N): -0.921 ----- -0.957 -2.626 0.031 -0.266 RESID 123 (P): ----- ----- 1.529 0.404 -0.462 ----- RESID 124 (I): 0.861 ----- 1.516 1.516 -0.803 -0.443 RESID 125 (P): ----- ----- -0.282 0.253 -2.132 ----- RESID 126 (V): -2.060 ----- -0.519 -0.519 -0.714 0.875 RESID 127 (G): -2.353 ----- -0.806 -0.477 ----- -0.780 RESID 128 (E): -0.377 ----- 0.778 -1.161 -1.053 -0.080 RESID 129 (I): 1.431 ----- -1.152 -0.161 -0.531 0.060 RESID 130 (Y): -2.276 ----- 1.152 -4.661 -1.960 -0.472 RESID 131 (K): -2.663 ----- -0.871 0.254 -1.107 0.081 RESID 132 (R): -1.599 ----- 0.414 -0.150 -1.655 -0.333 RESID 133 (W): 3.653 ----- -0.538 -0.889 -0.129 0.293 RESID 134 (I): -0.364 ----- -0.068 -0.827 -0.564 0.442 RESID 135 (I): 1.546 ----- 0.364 0.369 -1.106 0.594 RESID 136 (L): 1.994 ----- 1.819 0.311 -1.103 -0.026 RESID 137 (G): 1.531 ----- -0.599 -0.058 ----- 0.102 RESID 138 (L): 0.770 ----- 0.242 -0.264 -0.522 1.058 RESID 139 (N): 0.271 ----- 0.350 -0.267 0.003 0.247 RESID 140 (K): -0.915 ----- -0.174 0.184 -0.796 -0.062 RESID 141 (I): 0.916 ----- -0.096 -0.528 -0.888 -0.122 RESID 142 (V): 0.069 ----- 1.086 -0.704 -0.833 0.226 RESID 143 (R): -0.652 ----- -0.233 0.100 -0.817 -0.659 RESID 144 (M): -0.408 ----- 0.004 0.047 -1.350 -0.034 RESID 145 (Y): -5.955 ----- 1.439 -1.715 0.124 0.145 RESID 146 (S): -1.900 ----- ----- -1.184 -0.113 -0.041 RESID 147 (P): ----- ----- 1.286 0.160 -1.060 ----- RESID 148 (T): 0.688 ----- 1.621 -0.615 -0.445 0.009 RESID 149 (S): -1.226 ----- 2.621 -0.450 -1.214 0.097 RESID 150 (I): 3.187 ----- -0.219 -1.166 -0.407 -0.471 RESID 151 (L): 0.163 ----- 0.031 -0.885 -0.819 -0.634 RESID 152 (D): 0.896 ----- 0.342 0.320 1.347 -0.783 RESID 153 (I): -0.896 ----- -1.446 -1.300 -1.248 0.061 RESID 154 (R): -2.137 ----- 0.616 -0.310 -1.071 0.229 RESID 155 (Q): 2.693 ----- 1.675 -0.371 -2.810 0.029 RESID 156 (G): 4.156 ----- -1.553 1.585 ----- 1.267 RESID 157 (P): ----- ----- -0.143 0.579 -2.297 ----- RESID 158 (K): 0.006 ----- -0.078 -1.492 -1.522 0.485 RESID 159 (E): 3.980 ----- -0.284 -0.516 0.716 -0.620 RESID 160 (P): ----- ----- 0.501 -0.179 -0.570 ----- RESID 161 (F): 3.459 ----- -0.112 0.169 -1.281 0.234 RESID 162 (R): -1.096 ----- 0.061 0.220 -0.040 0.499 RESID 163 (D): -1.561 ----- 0.146 -0.215 -1.246 -0.854 RESID 164 (Y): 2.589 ----- -1.103 -2.496 -0.793 -0.068 RESID 165 (V): 1.447 ----- -0.218 -1.060 -0.321 0.180 RESID 166 (D): -1.456 ----- 0.006 -0.266 0.171 -0.368 RESID 167 (R): -0.697 ----- 0.572 -0.033 -0.466 -0.083 RESID 168 (F): 4.392 ----- 0.092 -0.193 -0.378 0.402 RESID 169 (Y): -3.239 ----- 1.546 0.757 -1.922 -0.266 RESID 170 (K): 1.518 ----- 0.386 0.127 -0.529 -0.173 RESID 171 (T): -0.260 ----- -0.605 -0.247 -0.981 -0.213 RESID 172 (L): 1.063 ----- -0.094 -0.663 -0.428 -0.082 RESID 173 (R): -3.115 ----- 0.170 -0.545 -0.501 -0.105 RESID 174 (A): 2.200 ----- 1.124 0.944 -1.136 0.169 RESID 175 (E): -0.328 ----- ----- 0.995 -1.389 0.482 RESID 176 (Q): ----- ----- 1.441 0.600 -0.076 ----- RESID 177 (A): -3.884 ----- 2.293 1.229 -2.314 -0.182 RESID 178 (S): -0.232 ----- -1.600 -0.558 -1.167 -0.171 RESID 179 (Q): -1.952 ----- ----- -2.155 -0.068 -0.516 RESID 182 (K): ----- ----- -1.617 ----- ----- ----- RESID 183 (N): 0.930 ----- -1.607 -2.567 -0.172 0.066 RESID 184 (A): 1.989 ----- -1.195 -1.741 -0.102 0.403 RESID 185 (A): 1.048 ----- -0.506 -2.450 -0.964 0.343 RESID 186 (T): 1.324 ----- -0.874 -2.053 -0.523 0.115 RESID 187 (E): 1.858 ----- 0.513 0.420 -1.857 0.475 RESID 188 (T): -0.468 ----- 0.766 1.001 -1.606 -0.516 RESID 189 (L): -1.425 ----- -0.682 -0.539 -0.174 -0.142 RESID 190 (L): 0.046 ----- 2.615 -0.480 -0.482 -0.105 RESID 191 (V): 2.227 ----- -1.572 0.091 -0.513 -0.103 RESID 192 (Q): -2.729 ----- 0.444 -0.209 -0.698 -0.645 RESID 193 (N): 0.364 ----- 0.870 -0.774 -2.126 -0.551 RESID 194 (A): 2.257 ----- -1.286 -0.687 -1.709 -0.289 RESID 195 (N): 0.063 ----- -2.314 -0.909 -2.346 0.656 RESID 196 (P): ----- ----- 0.685 -0.071 -0.578 ----- RESID 197 (D): -0.618 ----- 0.927 0.464 -0.414 -0.873 RESID 198 (C): -2.728 ----- 0.249 2.143 -0.494 -0.536 RESID 199 (K): 1.094 ----- -0.527 0.776 -0.854 0.895 RESID 200 (T): -1.604 ----- -0.141 -0.266 -0.310 -0.053 RESID 201 (I): 1.923 ----- 0.168 -0.186 -0.605 -0.385 RESID 202 (L): -1.202 ----- 1.604 -0.616 -0.454 -0.087 RESID 203 (K): 0.019 ----- 1.387 0.971 -1.453 -0.049 RESID 204 (A): -0.478 ----- 1.223 1.198 -1.734 -0.335 RESID 205 (L): -1.396 ----- 0.659 1.824 -1.319 0.133 RESID 206 (G): -2.529 ----- -3.252 -0.228 ----- -1.066 RESID 207 (P): ----- ----- 0.495 -0.927 -1.163 ----- RESID 208 (G): 3.211 ----- 0.590 0.756 ----- 0.575 RESID 209 (A): -1.081 ----- -0.357 -0.445 -0.675 -0.622 RESID 210 (T): -1.850 ----- -0.420 -0.584 0.301 0.407 RESID 211 (L): -1.046 ----- -0.018 -0.866 -1.463 0.081 RESID 212 (E): -1.238 ----- 0.857 0.176 -1.028 -0.225 RESID 213 (E): 0.855 ----- 1.310 -0.227 -0.796 0.133 RESID 214 (M): 1.347 ----- -1.023 0.125 -0.466 0.012 RESID 215 (M): -2.059 ----- 1.565 0.380 -0.293 0.274 RESID 216 (T): 2.250 ----- -0.542 -0.495 -0.499 0.259 RESID 217 (A): -1.429 ----- 0.972 -0.017 -0.553 -0.330 RESID 218 (C): -4.959 ----- 1.657 1.496 -0.464 -0.370 RESID 219 (Q): 1.067 ----- 0.188 0.585 -1.246 0.048 RESID 220 (G): -3.178 ----- 0.741 -0.477 ----- -0.095 DATA CS_STAT_INFO N RMS: 2.459 ppm Count: 196 Average Difference: 0.119 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 206 Average Difference: -0.074 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.080 ppm Count: 214 Average Difference: 0.340 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 196 Average Difference: 0.922 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 196 Average Difference: 0.015 +/- 0.450 ppm ############################################################################ For conformer 94: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.199 4.592 RESID 2 (I): C 175.063 175.063 174.700 0.363 RESID 2 (I): CA 60.065 60.065 59.831 0.234 RESID 2 (I): CB 36.867 36.867 41.163 -4.296 RESID 2 (I): H 8.831 8.831 8.044 0.787 RESID 3 (V): N 123.354 123.354 123.608 -0.254 RESID 3 (V): C 173.617 173.617 174.012 -0.395 RESID 3 (V): CA 58.823 58.823 60.691 -1.868 RESID 3 (V): CB 34.329 34.329 36.552 -2.223 RESID 3 (V): H 8.860 8.860 9.038 -0.178 RESID 4 (Q): N 122.481 122.481 121.519 0.962 RESID 4 (Q): C 176.888 176.888 175.463 1.425 RESID 4 (Q): CA 54.550 54.550 54.180 0.370 RESID 4 (Q): CB 29.830 29.830 30.150 -0.320 RESID 4 (Q): H 8.296 8.296 8.456 -0.160 RESID 5 (N): N 124.947 124.947 121.328 3.619 RESID 5 (N): C 177.119 177.119 177.092 0.027 RESID 5 (N): CA 50.735 50.735 53.427 -2.692 RESID 5 (N): CB 38.044 38.044 39.016 -0.972 RESID 5 (N): H 8.826 8.826 8.862 -0.036 RESID 6 (L): N 119.183 119.183 123.065 -3.882 RESID 6 (L): C 178.117 178.117 177.067 1.050 RESID 6 (L): CA 56.988 56.988 57.232 -0.244 RESID 6 (L): CB 40.486 40.486 42.032 -1.546 RESID 6 (L): H 8.105 8.105 8.571 -0.466 RESID 7 (Q): N 116.388 116.388 117.959 -1.571 RESID 7 (Q): C 176.227 176.227 176.189 0.038 RESID 7 (Q): CA 55.791 55.791 55.440 0.351 RESID 7 (Q): CB 27.704 27.704 28.704 -1.000 RESID 7 (Q): H 7.501 7.501 7.990 -0.489 RESID 8 (G): N 108.183 108.183 107.162 1.021 RESID 8 (G): C 174.173 174.173 174.026 0.147 RESID 8 (G): CA 45.064 45.064 45.088 -0.024 RESID 8 (G): H 8.026 8.026 7.605 0.421 RESID 9 (Q): N 120.487 120.487 119.343 1.144 RESID 9 (Q): C 175.131 175.131 175.632 -0.501 RESID 9 (Q): CA 53.886 53.886 54.839 -0.953 RESID 9 (Q): CB 28.735 28.735 29.180 -0.445 RESID 9 (Q): H 7.851 7.851 8.110 -0.259 RESID 10 (M): N 121.210 121.210 122.656 -1.446 RESID 10 (M): C 175.932 175.932 176.561 -0.629 RESID 10 (M): CA 53.785 53.785 53.955 -0.169 RESID 10 (M): CB 30.347 30.347 31.095 -0.748 RESID 10 (M): H 8.400 8.400 8.590 -0.190 RESID 11 (V): N 120.416 120.416 116.919 3.497 RESID 11 (V): C 174.205 174.205 174.249 -0.044 RESID 11 (V): CA 59.235 59.235 58.257 0.978 RESID 11 (V): CB 34.596 34.596 34.755 -0.159 RESID 11 (V): H 9.040 9.040 9.003 0.037 RESID 12 (H): N 121.909 121.909 119.135 2.774 RESID 12 (H): CA 56.870 56.870 54.149 2.721 RESID 12 (H): CB 31.668 31.668 30.269 1.399 RESID 12 (H): H 8.642 8.642 8.012 0.630 RESID 13 (Q): N 126.082 126.082 123.930 2.152 RESID 13 (Q): C 173.720 173.720 174.649 -0.929 RESID 13 (Q): CA 53.626 53.626 54.213 -0.587 RESID 13 (Q): CB 31.475 31.475 30.327 1.148 RESID 13 (Q): H 7.896 7.896 8.204 -0.308 RESID 14 (A): N 125.781 125.781 127.571 -1.790 RESID 14 (A): C 178.131 178.131 177.623 0.508 RESID 14 (A): CA 51.739 51.739 52.273 -0.534 RESID 14 (A): CB 18.009 18.009 19.652 -1.643 RESID 14 (A): H 8.247 8.247 8.507 -0.260 RESID 15 (I): N 121.877 121.877 121.274 0.603 RESID 15 (I): C 174.650 174.650 175.540 -0.890 RESID 15 (I): CA 61.603 61.603 61.688 -0.085 RESID 15 (I): CB 37.613 37.613 38.896 -1.283 RESID 15 (I): H 8.202 8.202 8.507 -0.305 RESID 16 (S): N 123.697 123.697 124.759 -1.062 RESID 16 (S): C 174.298 174.298 174.045 0.253 RESID 16 (S): CA 55.836 55.836 56.936 -1.100 RESID 16 (S): CB 63.057 63.057 62.887 0.170 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.232 0.595 RESID 17 (P): CA 64.869 64.869 65.317 -0.448 RESID 17 (P): CB 31.142 31.142 31.937 -0.795 RESID 18 (R): N 116.504 116.504 116.960 -0.456 RESID 18 (R): C 179.351 179.351 178.747 0.604 RESID 18 (R): CA 58.833 58.833 58.947 -0.114 RESID 18 (R): CB 28.926 28.926 29.027 -0.101 RESID 18 (R): H 7.897 7.897 8.673 -0.776 RESID 19 (T): N 119.908 119.908 118.329 1.579 RESID 19 (T): C 175.817 175.817 176.480 -0.663 RESID 19 (T): CA 65.762 65.762 66.888 -1.127 RESID 19 (T): CB 67.762 67.762 68.421 -0.659 RESID 19 (T): H 7.618 7.618 7.324 0.294 RESID 20 (L): N 121.346 121.346 123.154 -1.808 RESID 20 (L): C 178.591 178.591 178.357 0.234 RESID 20 (L): CA 57.830 57.830 58.319 -0.489 RESID 20 (L): CB 40.426 40.426 41.815 -1.389 RESID 20 (L): H 7.956 7.956 8.507 -0.551 RESID 21 (N): N 116.331 116.331 117.612 -1.281 RESID 21 (N): C 177.526 177.526 177.665 -0.139 RESID 21 (N): CA 55.679 55.679 56.001 -0.321 RESID 21 (N): CB 37.657 37.657 38.196 -0.539 RESID 21 (N): H 8.517 8.517 8.344 0.173 RESID 22 (A): N 122.526 122.526 123.423 -0.897 RESID 22 (A): CA 54.428 54.428 55.204 -0.776 RESID 22 (A): CB 17.409 17.409 18.136 -0.727 RESID 22 (A): H 7.702 7.702 7.952 -0.250 RESID 23 (W): C 175.906 175.906 177.988 -2.082 RESID 23 (W): CA 58.122 58.122 59.945 -1.823 RESID 23 (W): CB 29.341 29.341 30.003 -0.662 RESID 24 (V): N 118.480 118.480 119.947 -1.467 RESID 24 (V): C 178.306 178.306 177.533 0.773 RESID 24 (V): CA 66.097 66.097 64.705 1.392 RESID 24 (V): CB 30.675 30.675 31.287 -0.612 RESID 24 (V): H 8.221 8.221 8.173 0.048 RESID 25 (K): N 118.035 118.035 120.690 -2.655 RESID 25 (K): C 178.704 178.704 178.696 0.008 RESID 25 (K): CA 58.386 58.386 59.323 -0.937 RESID 25 (K): CB 30.792 30.792 32.357 -1.565 RESID 25 (K): H 7.698 7.698 7.570 0.128 RESID 26 (V): C 177.469 177.469 178.038 -0.569 RESID 26 (V): CA 65.601 65.601 66.713 -1.112 RESID 27 (V): N 120.533 120.533 119.148 1.385 RESID 27 (V): C 179.017 179.017 178.090 0.927 RESID 27 (V): CA 65.302 65.302 66.130 -0.828 RESID 27 (V): CB 29.846 29.846 30.714 -0.868 RESID 27 (V): H 7.246 7.246 7.413 -0.167 RESID 28 (E): N 119.999 119.999 118.524 1.475 RESID 28 (E): C 178.548 178.548 179.283 -0.735 RESID 28 (E): CA 58.829 58.829 59.289 -0.460 RESID 28 (E): CB 28.996 28.996 29.441 -0.445 RESID 28 (E): H 8.163 8.163 7.539 0.624 RESID 29 (E): N 116.358 116.358 118.715 -2.357 RESID 29 (E): C 178.425 178.425 178.542 -0.117 RESID 29 (E): CA 58.042 58.042 57.985 0.057 RESID 29 (E): CB 29.953 29.953 30.154 -0.201 RESID 29 (E): H 8.002 8.002 8.031 -0.029 RESID 30 (K): N 115.943 115.943 120.057 -4.114 RESID 30 (K): C 176.723 176.723 175.980 0.743 RESID 30 (K): CA 54.979 54.979 53.867 1.112 RESID 30 (K): CB 31.428 31.428 30.220 1.208 RESID 30 (K): H 8.310 8.310 8.273 0.037 RESID 31 (A): N 123.665 123.665 123.318 0.347 RESID 31 (A): C 174.015 174.015 176.629 -2.614 RESID 31 (A): CA 52.642 52.642 54.398 -1.756 RESID 31 (A): CB 16.588 16.588 18.427 -1.839 RESID 31 (A): H 7.781 7.781 7.251 0.530 RESID 32 (F): N 113.862 113.862 116.767 -2.905 RESID 32 (F): C 174.661 174.661 174.401 0.260 RESID 32 (F): CA 57.609 57.609 55.895 1.714 RESID 32 (F): CB 36.578 36.578 37.913 -1.335 RESID 32 (F): H 7.179 7.179 7.901 -0.722 RESID 33 (S): N 114.864 114.864 117.230 -2.366 RESID 33 (S): C 173.330 173.330 174.666 -1.336 RESID 33 (S): CA 56.575 56.575 56.040 0.535 RESID 33 (S): CB 62.710 62.710 64.245 -1.535 RESID 33 (S): H 7.105 7.105 7.451 -0.346 RESID 34 (P): C 178.587 178.587 177.996 0.591 RESID 34 (P): CA 65.758 65.758 65.138 0.620 RESID 34 (P): CB 30.853 30.853 31.680 -0.827 RESID 35 (E): N 116.240 116.240 117.674 -1.434 RESID 35 (E): C 177.344 177.344 178.653 -1.309 RESID 35 (E): CA 58.325 58.325 58.765 -0.440 RESID 35 (E): CB 28.896 28.896 28.966 -0.070 RESID 35 (E): H 8.506 8.506 7.814 0.692 RESID 36 (V): N 117.206 117.206 119.858 -2.652 RESID 36 (V): C 176.812 176.812 177.736 -0.924 RESID 36 (V): CA 64.643 64.643 66.086 -1.443 RESID 36 (V): CB 30.708 30.708 31.672 -0.964 RESID 36 (V): H 8.179 8.179 7.940 0.239 RESID 37 (I): N 119.576 119.576 120.434 -0.858 RESID 37 (I): C 175.364 175.364 174.947 0.417 RESID 37 (I): CA 67.294 67.294 67.112 0.182 RESID 37 (I): CB 34.031 34.031 35.548 -1.517 RESID 37 (I): H 7.438 7.438 7.512 -0.074 RESID 38 (P): C 180.208 180.208 179.047 1.161 RESID 38 (P): CA 64.991 64.991 65.947 -0.956 RESID 38 (P): CB 29.647 29.647 31.585 -1.938 RESID 39 (M): N 116.413 116.413 116.585 -0.172 RESID 39 (M): C 177.328 177.328 178.342 -1.014 RESID 39 (M): CA 57.774 57.774 57.333 0.441 RESID 39 (M): CB 31.107 31.107 31.573 -0.466 RESID 39 (M): H 7.024 7.024 7.527 -0.503 RESID 40 (F): N 120.989 120.989 121.018 -0.029 RESID 40 (F): C 178.739 178.739 177.076 1.663 RESID 40 (F): CA 61.458 61.458 61.618 -0.160 RESID 40 (F): CB 37.571 37.571 38.739 -1.168 RESID 40 (F): H 8.736 8.736 8.942 -0.206 RESID 41 (S): N 114.834 114.834 115.561 -0.727 RESID 41 (S): C 175.784 175.784 176.210 -0.426 RESID 41 (S): CA 61.979 61.979 61.276 0.703 RESID 41 (S): H 8.329 8.329 8.087 0.242 RESID 42 (A): N 122.458 122.458 124.024 -1.566 RESID 42 (A): C 180.324 180.324 180.096 0.228 RESID 42 (A): CA 54.372 54.372 54.530 -0.158 RESID 42 (A): CB 17.418 17.418 18.826 -1.408 RESID 42 (A): H 7.710 7.710 7.498 0.212 RESID 44 (S): N 109.668 109.668 110.536 -0.868 RESID 44 (S): C 174.789 174.789 173.449 1.340 RESID 44 (S): CA 57.032 57.032 57.834 -0.802 RESID 44 (S): CB 62.801 62.801 62.955 -0.154 RESID 44 (S): H 7.079 7.079 7.331 -0.252 RESID 45 (E): N 125.622 125.622 122.011 3.611 RESID 45 (E): C 178.227 178.227 177.039 1.188 RESID 45 (E): CA 57.752 57.752 57.878 -0.126 RESID 45 (E): CB 28.288 28.288 29.901 -1.613 RESID 45 (E): H 7.015 7.015 6.979 0.036 RESID 46 (G): N 115.828 115.828 111.664 4.164 RESID 46 (G): C 174.318 174.318 174.052 0.266 RESID 46 (G): CA 45.438 45.438 44.999 0.439 RESID 46 (G): H 9.212 9.212 8.439 0.773 RESID 47 (A): N 120.284 120.284 124.590 -4.306 RESID 47 (A): C 178.457 178.457 177.251 1.206 RESID 47 (A): CA 52.699 52.699 51.992 0.707 RESID 47 (A): CB 19.291 19.291 19.336 -0.045 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.811 -6.362 RESID 48 (T): C 174.625 174.625 174.516 0.109 RESID 48 (T): CA 59.499 59.499 59.636 -0.137 RESID 48 (T): CB 68.913 68.913 68.654 0.259 RESID 48 (T): H 8.718 8.718 8.055 0.663 RESID 49 (P): C 176.943 176.943 178.490 -1.547 RESID 49 (P): CA 66.751 66.751 66.253 0.498 RESID 49 (P): CB 29.736 29.736 31.569 -1.833 RESID 50 (Q): N 116.424 116.424 117.324 -0.900 RESID 50 (Q): C 178.919 178.919 177.773 1.146 RESID 50 (Q): CA 59.693 59.693 59.089 0.604 RESID 50 (Q): CB 28.084 28.084 28.096 -0.012 RESID 50 (Q): H 8.342 8.342 7.955 0.387 RESID 51 (D): N 120.826 120.826 120.524 0.302 RESID 51 (D): C 178.224 178.224 179.062 -0.838 RESID 51 (D): CA 57.228 57.228 57.267 -0.039 RESID 51 (D): CB 40.617 40.617 40.422 0.195 RESID 51 (D): H 7.919 7.919 7.630 0.289 RESID 52 (L): N 120.317 120.317 119.721 0.596 RESID 52 (L): C 178.982 178.982 178.841 0.141 RESID 52 (L): CA 57.690 57.690 58.092 -0.402 RESID 52 (L): CB 39.442 39.442 41.700 -2.258 RESID 52 (L): H 8.039 8.039 8.300 -0.261 RESID 53 (N): N 118.163 118.163 117.416 0.747 RESID 53 (N): C 178.149 178.149 177.429 0.720 RESID 53 (N): CA 56.040 56.040 56.621 -0.581 RESID 53 (N): CB 36.716 36.716 38.905 -2.189 RESID 53 (N): H 8.595 8.595 8.393 0.202 RESID 54 (T): N 120.183 120.183 118.084 2.099 RESID 54 (T): C 177.093 177.093 176.556 0.537 RESID 54 (T): CA 66.747 66.747 66.856 -0.109 RESID 54 (T): CB 67.605 67.605 68.634 -1.029 RESID 54 (T): H 8.362 8.362 8.063 0.299 RESID 55 (M): N 120.374 120.374 119.324 1.050 RESID 55 (M): C 179.477 179.477 178.879 0.598 RESID 55 (M): CA 59.922 59.922 57.977 1.944 RESID 55 (M): CB 32.091 32.091 31.768 0.323 RESID 55 (M): H 7.905 7.905 7.891 0.014 RESID 56 (L): N 121.034 121.034 119.874 1.160 RESID 56 (L): C 178.977 178.977 179.609 -0.632 RESID 56 (L): CA 57.690 57.690 57.458 0.232 RESID 56 (L): CB 40.223 40.223 41.434 -1.210 RESID 56 (L): H 8.525 8.525 8.042 0.483 RESID 57 (N): N 116.447 116.447 117.747 -1.300 RESID 57 (N): C 177.102 177.102 177.872 -0.770 RESID 57 (N): CA 54.773 54.773 55.963 -1.190 RESID 57 (N): CB 37.490 37.490 38.330 -0.840 RESID 57 (N): H 8.375 8.375 8.609 -0.234 RESID 58 (T): N 111.724 111.724 115.369 -3.645 RESID 58 (T): C 174.958 174.958 175.776 -0.818 RESID 58 (T): CA 63.653 63.653 65.777 -2.124 RESID 58 (T): CB 68.986 68.986 69.290 -0.304 RESID 58 (T): H 7.483 7.483 7.777 -0.294 RESID 59 (V): N 120.153 120.153 115.308 4.845 RESID 59 (V): C 175.994 175.994 176.536 -0.542 RESID 59 (V): CA 62.564 62.564 60.452 2.112 RESID 59 (V): CB 30.523 30.523 30.953 -0.430 RESID 59 (V): H 7.307 7.307 7.605 -0.298 RESID 60 (G): N 113.309 113.309 111.034 2.275 RESID 60 (G): C 174.472 174.472 175.227 -0.755 RESID 60 (G): CA 44.892 44.892 47.287 -2.395 RESID 60 (G): H 8.197 8.197 7.492 0.705 RESID 61 (G): N 108.981 108.981 107.952 1.029 RESID 61 (G): C 173.931 173.931 175.360 -1.429 RESID 61 (G): CA 44.938 44.938 45.860 -0.922 RESID 61 (G): H 8.205 8.205 8.267 -0.062 RESID 62 (H): N 119.423 119.423 123.304 -3.881 RESID 62 (H): CA 55.375 55.375 55.730 -0.355 RESID 62 (H): CB 28.338 28.338 28.008 0.330 RESID 62 (H): H 8.249 8.249 7.656 0.593 RESID 63 (Q): N 120.112 120.112 124.249 -4.137 RESID 63 (Q): C 178.619 178.619 177.001 1.618 RESID 63 (Q): CA 60.016 60.016 59.237 0.779 RESID 63 (Q): CB 27.470 27.470 28.619 -1.149 RESID 63 (Q): H 8.312 8.312 7.985 0.327 RESID 64 (A): N 122.070 122.070 123.594 -1.524 RESID 64 (A): C 180.645 180.645 179.095 1.550 RESID 64 (A): CA 54.363 54.363 54.544 -0.181 RESID 64 (A): CB 16.830 16.830 17.981 -1.151 RESID 64 (A): H 8.646 8.646 8.466 0.180 RESID 65 (A): N 122.101 122.101 120.587 1.514 RESID 65 (A): C 179.165 179.165 178.930 0.235 RESID 65 (A): CA 54.323 54.323 54.811 -0.488 RESID 65 (A): CB 17.403 17.403 18.401 -0.998 RESID 65 (A): H 7.938 7.938 8.050 -0.112 RESID 66 (M): N 115.922 115.922 118.991 -3.069 RESID 66 (M): C 179.437 179.437 178.069 1.368 RESID 66 (M): CA 56.210 56.210 59.016 -2.805 RESID 66 (M): CB 29.680 29.680 32.584 -2.904 RESID 66 (M): H 8.328 8.328 8.522 -0.194 RESID 67 (Q): N 120.598 120.598 119.615 0.983 RESID 67 (Q): C 178.374 178.374 178.460 -0.086 RESID 67 (Q): CA 58.420 58.420 59.165 -0.745 RESID 67 (Q): CB 26.882 26.882 28.678 -1.796 RESID 67 (Q): H 8.174 8.174 8.159 0.015 RESID 68 (M): N 119.693 119.693 118.229 1.464 RESID 68 (M): C 179.669 179.669 179.071 0.598 RESID 68 (M): CA 58.406 58.406 57.514 0.892 RESID 68 (M): CB 31.717 31.717 31.994 -0.277 RESID 68 (M): H 7.557 7.557 7.743 -0.186 RESID 69 (L): N 123.248 123.248 120.052 3.196 RESID 69 (L): C 178.454 178.454 178.941 -0.487 RESID 69 (L): CA 58.521 58.521 58.030 0.491 RESID 69 (L): CB 40.712 40.712 41.163 -0.451 RESID 69 (L): H 8.287 8.287 8.493 -0.206 RESID 70 (K): N 119.528 119.528 120.421 -0.893 RESID 70 (K): C 178.891 178.891 178.705 0.186 RESID 70 (K): CA 59.369 59.369 60.351 -0.982 RESID 70 (K): CB 30.800 30.800 32.319 -1.518 RESID 70 (K): H 8.306 8.306 8.398 -0.092 RESID 71 (E): N 119.059 119.059 117.987 1.072 RESID 71 (E): C 179.464 179.464 179.334 0.130 RESID 71 (E): CA 59.103 59.103 59.392 -0.289 RESID 71 (E): CB 28.395 28.395 29.556 -1.161 RESID 71 (E): H 8.163 8.163 7.966 0.197 RESID 72 (T): N 117.976 117.976 117.088 0.888 RESID 72 (T): C 175.916 175.916 176.293 -0.377 RESID 72 (T): CA 66.907 66.907 66.989 -0.082 RESID 72 (T): CB 68.163 68.163 68.477 -0.314 RESID 72 (T): H 7.794 7.794 7.752 0.042 RESID 73 (I): N 122.293 122.293 121.573 0.720 RESID 73 (I): C 176.844 176.844 177.520 -0.676 RESID 73 (I): CA 65.347 65.347 65.049 0.298 RESID 73 (I): CB 37.020 37.020 37.885 -0.865 RESID 73 (I): H 8.260 8.260 8.551 -0.291 RESID 74 (N): N 116.956 116.956 117.740 -0.784 RESID 74 (N): C 178.642 178.642 177.622 1.020 RESID 74 (N): CA 55.588 55.588 56.375 -0.787 RESID 74 (N): CB 37.023 37.023 38.327 -1.304 RESID 74 (N): H 8.165 8.165 8.506 -0.341 RESID 75 (E): N 122.128 122.128 120.181 1.947 RESID 75 (E): C 179.549 179.549 178.919 0.630 RESID 75 (E): CA 58.896 58.896 59.226 -0.330 RESID 75 (E): CB 28.408 28.408 29.339 -0.931 RESID 75 (E): H 7.915 7.915 7.869 0.046 RESID 76 (E): N 120.857 120.857 119.280 1.577 RESID 76 (E): C 179.419 179.419 178.546 0.873 RESID 76 (E): CA 57.647 57.647 58.380 -0.734 RESID 76 (E): CB 26.078 26.078 28.411 -2.333 RESID 76 (E): H 8.090 8.090 8.127 -0.037 RESID 77 (A): N 124.318 124.318 121.288 3.030 RESID 77 (A): C 178.886 178.886 179.568 -0.682 RESID 77 (A): CA 54.437 54.437 54.865 -0.428 RESID 77 (A): CB 16.640 16.640 17.981 -1.341 RESID 77 (A): H 8.246 8.246 7.932 0.314 RESID 78 (A): N 119.667 119.667 120.522 -0.855 RESID 78 (A): C 181.374 181.374 179.257 2.117 RESID 78 (A): CA 54.261 54.261 55.109 -0.848 RESID 78 (A): CB 16.777 16.777 18.218 -1.441 RESID 78 (A): H 7.439 7.439 7.693 -0.254 RESID 79 (E): N 121.472 121.472 119.713 1.759 RESID 79 (E): C 178.435 178.435 178.300 0.135 RESID 79 (E): CA 58.099 58.099 58.835 -0.736 RESID 79 (E): CB 28.086 28.086 29.786 -1.700 RESID 79 (E): H 7.696 7.696 7.591 0.105 RESID 80 (W): N 121.572 121.572 121.916 -0.344 RESID 80 (W): C 179.617 179.617 178.106 1.511 RESID 80 (W): CA 61.361 61.361 60.533 0.828 RESID 80 (W): CB 28.839 28.839 29.642 -0.803 RESID 80 (W): H 8.413 8.413 8.684 -0.271 RESID 81 (D): N 120.002 120.002 118.856 1.146 RESID 81 (D): C 178.558 178.558 178.401 0.157 RESID 81 (D): CA 57.136 57.136 56.862 0.274 RESID 81 (D): CB 38.951 38.951 40.429 -1.478 RESID 81 (D): H 8.161 8.161 8.119 0.042 RESID 82 (R): N 121.010 121.010 118.520 2.490 RESID 82 (R): C 178.218 178.218 178.523 -0.305 RESID 82 (R): CA 58.773 58.773 58.602 0.171 RESID 82 (R): CB 29.605 29.605 30.271 -0.666 RESID 82 (R): H 7.766 7.766 7.395 0.371 RESID 83 (L): N 117.107 117.107 117.368 -0.261 RESID 83 (L): C 176.303 176.303 176.822 -0.519 RESID 83 (L): CA 54.728 54.728 56.476 -1.748 RESID 83 (L): CB 41.570 41.570 42.516 -0.946 RESID 83 (L): H 7.525 7.525 7.743 -0.218 RESID 84 (H): N 117.358 117.358 115.547 1.811 RESID 84 (H): CA 52.667 52.667 52.682 -0.015 RESID 84 (H): CB 26.492 26.492 28.732 -2.240 RESID 84 (H): H 7.603 7.603 7.865 -0.263 RESID 85 (P): C 177.121 177.121 176.666 0.455 RESID 85 (P): CA 62.693 62.693 62.501 0.192 RESID 85 (P): CB 30.970 30.970 32.287 -1.317 RESID 86 (V): N 121.059 121.059 123.276 -2.217 RESID 86 (V): C 176.303 176.303 175.548 0.755 RESID 86 (V): CA 61.702 61.702 63.214 -1.512 RESID 86 (V): CB 31.957 31.957 32.279 -0.322 RESID 86 (V): H 8.126 8.126 8.282 -0.156 RESID 87 (H): N 125.415 125.415 125.819 -0.404 RESID 87 (H): CA 55.425 55.425 55.138 0.287 RESID 87 (H): CB 29.192 29.192 30.679 -1.487 RESID 87 (H): H 8.746 8.746 8.528 0.218 RESID 88 (A): N 127.648 127.648 128.395 -0.747 RESID 88 (A): C 177.480 177.480 177.878 -0.398 RESID 88 (A): CA 51.855 51.855 52.556 -0.701 RESID 88 (A): CB 18.400 18.400 19.500 -1.100 RESID 88 (A): H 8.377 8.377 8.458 -0.081 RESID 89 (G): N 109.302 109.302 109.294 0.008 RESID 89 (G): C 171.236 171.236 172.934 -1.698 RESID 89 (G): CA 43.948 43.948 44.035 -0.087 RESID 89 (G): H 7.929 7.929 8.246 -0.317 RESID 90 (P): C 176.953 176.953 176.347 0.606 RESID 90 (P): CA 62.511 62.511 62.460 0.051 RESID 90 (P): CB 31.228 31.228 32.434 -1.206 RESID 91 (I): N 122.181 122.181 122.087 0.094 RESID 91 (I): C 175.776 175.776 176.123 -0.347 RESID 91 (I): CA 59.711 59.711 59.766 -0.055 RESID 91 (I): CB 37.679 37.679 37.873 -0.194 RESID 91 (I): H 8.239 8.239 8.199 0.040 RESID 92 (A): N 130.746 130.746 130.594 0.152 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.505 -1.446 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.183 0.982 RESID 93 (P): CA 63.580 63.580 64.458 -0.878 RESID 93 (P): CB 30.598 30.598 31.845 -1.246 RESID 94 (G): N 112.275 112.275 103.707 8.568 RESID 94 (G): C 174.269 174.269 173.930 0.339 RESID 94 (G): CA 44.895 44.895 44.940 -0.045 RESID 94 (G): H 8.610 8.610 8.135 0.475 RESID 95 (Q): N 120.052 120.052 118.538 1.514 RESID 95 (Q): C 175.195 175.195 175.132 0.063 RESID 95 (Q): CA 54.175 54.175 54.355 -0.180 RESID 95 (Q): CB 28.925 28.925 31.455 -2.530 RESID 95 (Q): H 7.785 7.785 7.890 -0.105 RESID 96 (M): N 121.572 121.572 120.464 1.108 RESID 96 (M): C 176.072 176.072 175.404 0.668 RESID 96 (M): CA 54.297 54.297 53.982 0.315 RESID 96 (M): CB 33.491 33.491 34.933 -1.442 RESID 96 (M): H 8.414 8.414 8.398 0.016 RESID 97 (R): N 123.907 123.907 125.974 -2.067 RESID 97 (R): C 174.875 174.875 175.518 -0.643 RESID 97 (R): CA 54.851 54.851 56.401 -1.550 RESID 97 (R): CB 29.102 29.102 30.777 -1.675 RESID 97 (R): H 8.664 8.664 8.476 0.188 RESID 98 (E): N 123.482 123.482 124.109 -0.627 RESID 98 (E): C 174.698 174.698 175.779 -1.081 RESID 98 (E): CA 53.830 53.830 55.244 -1.414 RESID 98 (E): CB 28.870 28.870 29.818 -0.948 RESID 98 (E): H 8.642 8.642 8.845 -0.203 RESID 99 (P): C 177.311 177.311 176.105 1.206 RESID 99 (P): CA 62.255 62.255 62.005 0.250 RESID 100 (R): N 122.208 122.208 121.438 0.770 RESID 100 (R): C 178.541 178.541 178.301 0.240 RESID 100 (R): CA 52.801 52.801 54.902 -2.101 RESID 100 (R): CB 29.642 29.642 32.673 -3.031 RESID 100 (R): H 9.697 9.697 8.700 0.997 RESID 101 (G): N 117.170 117.170 108.738 8.432 RESID 101 (G): C 176.082 176.082 176.057 0.025 RESID 101 (G): CA 48.020 48.020 47.531 0.489 RESID 101 (G): H 11.573 11.573 9.277 2.296 RESID 102 (S): N 115.094 115.094 115.599 -0.505 RESID 102 (S): C 176.937 176.937 175.915 1.022 RESID 102 (S): CA 60.434 60.434 61.271 -0.837 RESID 102 (S): CB 61.273 61.273 62.207 -0.934 RESID 102 (S): H 9.196 9.196 8.426 0.770 RESID 103 (D): N 123.328 123.328 123.752 -0.424 RESID 103 (D): C 179.792 179.792 178.112 1.680 RESID 103 (D): CA 56.436 56.436 57.105 -0.669 RESID 103 (D): CB 40.620 40.620 40.386 0.234 RESID 103 (D): H 7.310 7.310 7.350 -0.040 RESID 104 (I): N 126.102 126.102 119.041 7.061 RESID 104 (I): C 172.720 172.720 176.515 -3.795 RESID 104 (I): CA 65.307 65.307 64.006 1.301 RESID 104 (I): CB 35.733 35.733 37.440 -1.707 RESID 104 (I): H 7.372 7.372 7.461 -0.089 RESID 105 (A): N 112.554 112.554 118.250 -5.696 RESID 105 (A): C 177.247 177.247 177.572 -0.325 RESID 105 (A): CA 50.100 50.100 51.635 -1.535 RESID 105 (A): CB 17.583 17.583 19.134 -1.551 RESID 105 (A): H 6.904 6.904 7.550 -0.646 RESID 106 (G): N 102.538 102.538 106.754 -4.216 RESID 106 (G): C 173.806 173.806 175.463 -1.657 RESID 106 (G): CA 44.927 44.927 45.839 -0.912 RESID 106 (G): H 6.898 6.898 7.346 -0.448 RESID 107 (T): N 113.544 113.544 115.419 -1.875 RESID 107 (T): C 177.016 177.016 175.828 1.188 RESID 107 (T): CA 63.516 63.516 65.197 -1.681 RESID 107 (T): CB 68.163 68.163 68.886 -0.723 RESID 107 (T): H 8.163 8.163 7.838 0.325 RESID 108 (T): N 106.573 106.573 111.849 -5.276 RESID 108 (T): C 173.268 173.268 174.097 -0.829 RESID 108 (T): CA 60.605 60.605 61.597 -0.992 RESID 108 (T): CB 68.841 68.841 69.853 -1.012 RESID 108 (T): H 7.075 7.075 7.627 -0.552 RESID 109 (S): N 112.536 112.536 117.190 -4.654 RESID 109 (S): C 174.094 174.094 173.484 0.610 RESID 109 (S): CA 53.701 53.701 56.756 -3.055 RESID 109 (S): CB 65.895 65.895 65.136 0.759 RESID 109 (S): H 7.060 7.060 7.790 -0.730 RESID 110 (T): N 113.004 113.004 114.710 -1.706 RESID 110 (T): C 175.876 175.876 175.526 0.350 RESID 110 (T): CA 59.162 59.162 60.652 -1.490 RESID 110 (T): CB 70.769 70.769 70.243 0.525 RESID 110 (T): H 8.787 8.787 8.571 0.216 RESID 111 (L): N 122.967 122.967 123.104 -0.137 RESID 111 (L): C 178.174 178.174 178.235 -0.061 RESID 111 (L): CA 56.860 56.860 57.918 -1.058 RESID 111 (L): CB 39.984 39.984 41.192 -1.208 RESID 111 (L): H 8.741 8.741 8.530 0.211 RESID 112 (Q): N 116.024 116.024 116.590 -0.566 RESID 112 (Q): C 179.694 179.694 178.786 0.908 RESID 112 (Q): CA 59.104 59.104 59.200 -0.096 RESID 112 (Q): CB 26.831 26.831 27.748 -0.917 RESID 112 (Q): H 8.081 8.081 8.713 -0.632 RESID 113 (E): N 121.141 121.141 119.709 1.432 RESID 113 (E): C 177.759 177.759 179.030 -1.271 RESID 113 (E): CA 58.358 58.358 59.318 -0.960 RESID 113 (E): CB 28.283 28.283 29.051 -0.768 RESID 113 (E): H 7.593 7.593 7.658 -0.065 RESID 114 (Q): N 118.198 118.198 119.401 -1.203 RESID 114 (Q): C 178.242 178.242 178.649 -0.407 RESID 114 (Q): CA 59.583 59.583 59.492 0.091 RESID 114 (Q): CB 26.944 26.944 28.939 -1.995 RESID 114 (Q): H 7.933 7.933 8.172 -0.239 RESID 115 (I): N 118.448 118.448 120.048 -1.600 RESID 115 (I): C 179.560 179.560 178.172 1.388 RESID 115 (I): CA 65.155 65.155 64.957 0.198 RESID 115 (I): CB 37.279 37.279 37.736 -0.457 RESID 115 (I): H 8.568 8.568 8.640 -0.072 RESID 116 (G): N 111.302 111.302 108.235 3.067 RESID 116 (G): C 176.050 176.050 175.596 0.454 RESID 116 (G): CA 46.771 46.771 46.828 -0.057 RESID 116 (G): H 8.091 8.091 8.126 -0.035 RESID 117 (W): N 121.876 121.876 121.041 0.835 RESID 117 (W): C 178.942 178.942 178.207 0.735 RESID 117 (W): CA 61.621 61.621 58.711 2.910 RESID 117 (W): CB 26.857 26.857 29.500 -2.643 RESID 117 (W): H 8.199 8.199 7.823 0.376 RESID 118 (M): N 116.528 116.528 118.043 -1.515 RESID 118 (M): C 177.384 177.384 177.462 -0.078 RESID 118 (M): CA 59.275 59.275 57.725 1.550 RESID 118 (M): CB 33.959 33.959 32.389 1.570 RESID 118 (M): H 8.442 8.442 8.293 0.148 RESID 119 (T): N 105.036 105.036 112.140 -7.104 RESID 119 (T): C 173.698 173.698 174.435 -0.737 RESID 119 (T): CA 60.667 60.667 61.709 -1.042 RESID 119 (T): CB 69.513 69.513 69.490 0.023 RESID 119 (T): H 7.840 7.840 7.821 0.019 RESID 120 (H): N 123.828 123.828 121.503 2.325 RESID 120 (H): CA 56.865 56.865 56.953 -0.088 RESID 120 (H): CB 28.064 28.064 31.050 -2.986 RESID 120 (H): H 7.160 7.160 7.745 -0.585 RESID 121 (N): N 119.862 119.862 120.480 -0.618 RESID 121 (N): C 172.676 172.676 173.938 -1.262 RESID 121 (N): CA 48.832 48.832 51.175 -2.344 RESID 121 (N): CB 39.097 39.097 38.400 0.697 RESID 121 (N): H 7.310 7.310 7.682 -0.372 RESID 123 (P): C 177.534 177.534 176.317 1.217 RESID 123 (P): CA 63.741 63.741 63.272 0.469 RESID 123 (P): CB 31.775 31.775 32.223 -0.448 RESID 124 (I): N 122.925 122.925 122.211 0.714 RESID 124 (I): C 176.283 176.283 174.732 1.551 RESID 124 (I): CA 58.730 58.730 58.189 0.541 RESID 124 (I): CB 37.233 37.233 38.368 -1.135 RESID 124 (I): H 8.174 8.174 8.567 -0.393 RESID 125 (P): C 176.868 176.868 177.389 -0.521 RESID 125 (P): CA 62.385 62.385 62.014 0.371 RESID 125 (P): CB 27.782 27.782 29.784 -2.002 RESID 126 (V): N 116.272 116.272 118.849 -2.577 RESID 126 (V): C 176.584 176.584 177.228 -0.644 RESID 126 (V): CA 65.369 65.369 65.780 -0.411 RESID 126 (V): CB 29.835 29.835 30.752 -0.917 RESID 126 (V): H 8.968 8.968 8.033 0.935 RESID 127 (G): N 106.453 106.453 108.356 -1.903 RESID 127 (G): C 174.703 174.703 175.795 -1.092 RESID 127 (G): CA 46.759 46.759 47.268 -0.509 RESID 127 (G): H 7.649 7.649 8.559 -0.910 RESID 128 (E): N 121.659 121.659 121.879 -0.220 RESID 128 (E): C 179.564 179.564 178.789 0.775 RESID 128 (E): CA 57.803 57.803 59.180 -1.377 RESID 128 (E): CB 28.427 28.427 29.410 -0.983 RESID 128 (E): H 7.491 7.491 7.467 0.024 RESID 129 (I): N 121.519 121.519 119.923 1.596 RESID 129 (I): C 176.160 176.160 177.527 -1.367 RESID 129 (I): CA 64.796 64.796 63.283 1.512 RESID 129 (I): CB 37.048 37.048 36.441 0.607 RESID 129 (I): H 7.994 7.994 8.046 -0.052 RESID 130 (Y): N 117.160 117.160 120.084 -2.924 RESID 130 (Y): C 178.253 178.253 177.343 0.910 RESID 130 (Y): CA 55.169 55.169 60.271 -5.102 RESID 130 (Y): CB 35.832 35.832 37.786 -1.954 RESID 130 (Y): H 7.161 7.161 7.698 -0.537 RESID 131 (K): N 116.788 116.788 119.321 -2.533 RESID 131 (K): C 177.725 177.725 178.829 -1.104 RESID 131 (K): CA 59.987 59.987 59.815 0.172 RESID 131 (K): CB 31.065 31.065 32.135 -1.070 RESID 131 (K): H 7.892 7.892 7.832 0.060 RESID 132 (R): N 118.026 118.026 118.837 -0.811 RESID 132 (R): C 179.174 179.174 179.022 0.152 RESID 132 (R): CA 59.443 59.443 59.450 -0.007 RESID 132 (R): CB 28.352 28.352 29.930 -1.578 RESID 132 (R): H 7.443 7.443 7.841 -0.398 RESID 133 (W): N 122.221 122.221 119.272 2.949 RESID 133 (W): C 178.412 178.412 178.841 -0.429 RESID 133 (W): CA 57.964 57.964 58.868 -0.904 RESID 133 (W): CB 28.473 28.473 28.405 0.068 RESID 133 (W): H 7.838 7.838 7.561 0.277 RESID 134 (I): N 119.651 119.651 120.017 -0.366 RESID 134 (I): C 178.206 178.206 178.282 -0.076 RESID 134 (I): CA 64.967 64.967 65.803 -0.836 RESID 134 (I): CB 36.899 36.899 37.476 -0.577 RESID 134 (I): H 8.356 8.356 7.916 0.440 RESID 135 (I): N 121.563 121.563 120.212 1.351 RESID 135 (I): C 178.458 178.458 178.073 0.385 RESID 135 (I): CA 65.746 65.746 65.539 0.207 RESID 135 (I): CB 36.587 36.587 37.658 -1.071 RESID 135 (I): H 8.721 8.721 8.105 0.616 RESID 136 (L): N 122.910 122.910 120.270 2.640 RESID 136 (L): C 180.667 180.667 179.267 1.400 RESID 136 (L): CA 58.362 58.362 58.784 -0.422 RESID 136 (L): CB 40.278 40.278 41.143 -0.865 RESID 136 (L): H 8.195 8.195 8.267 -0.072 RESID 137 (G): N 108.300 108.300 107.319 0.981 RESID 137 (G): C 175.559 175.559 176.280 -0.721 RESID 137 (G): CA 47.114 47.114 47.100 0.014 RESID 137 (G): H 8.104 8.104 8.082 0.022 RESID 138 (L): N 123.101 123.101 123.351 -0.250 RESID 138 (L): C 178.850 178.850 178.463 0.387 RESID 138 (L): CA 57.568 57.568 57.029 0.539 RESID 138 (L): CB 40.986 40.986 40.942 0.044 RESID 138 (L): H 9.333 9.333 8.275 1.058 RESID 139 (N): N 117.852 117.852 117.953 -0.101 RESID 139 (N): C 177.742 177.742 177.660 0.082 RESID 139 (N): CA 56.533 56.533 56.480 0.053 RESID 139 (N): CB 38.540 38.540 38.218 0.322 RESID 139 (N): H 8.600 8.600 8.326 0.274 RESID 140 (K): N 119.693 119.693 120.587 -0.894 RESID 140 (K): C 178.941 178.941 179.113 -0.172 RESID 140 (K): CA 59.532 59.532 59.403 0.129 RESID 140 (K): CB 31.590 31.590 32.384 -0.794 RESID 140 (K): H 7.498 7.498 7.549 -0.051 RESID 141 (I): N 120.496 120.496 119.701 0.795 RESID 141 (I): C 178.242 178.242 177.821 0.421 RESID 141 (I): CA 64.715 64.715 65.284 -0.569 RESID 141 (I): CB 37.361 37.361 38.078 -0.717 RESID 141 (I): H 7.830 7.830 7.889 -0.059 RESID 142 (V): N 118.907 118.907 119.117 -0.210 RESID 142 (V): C 178.837 178.837 177.666 1.171 RESID 142 (V): CA 65.073 65.073 65.695 -0.622 RESID 142 (V): CB 30.815 30.815 31.195 -0.380 RESID 142 (V): H 8.405 8.405 8.321 0.084 RESID 143 (R): N 118.053 118.053 119.104 -1.051 RESID 143 (R): C 177.905 177.905 177.847 0.058 RESID 143 (R): CA 57.985 57.985 58.445 -0.460 RESID 143 (R): CB 29.022 29.022 29.814 -0.792 RESID 143 (R): H 7.497 7.497 8.025 -0.528 RESID 144 (M): N 117.938 117.938 117.088 0.850 RESID 144 (M): C 177.038 177.038 177.507 -0.469 RESID 144 (M): CA 57.002 57.002 56.802 0.200 RESID 144 (M): CB 31.937 31.937 32.304 -0.367 RESID 144 (M): H 7.794 7.794 7.651 0.143 RESID 145 (Y): N 117.996 117.996 119.645 -1.649 RESID 145 (Y): C 175.823 175.823 176.240 -0.417 RESID 145 (Y): CA 58.392 58.392 60.236 -1.844 RESID 145 (Y): CB 38.055 38.055 38.863 -0.808 RESID 145 (Y): H 7.957 7.957 7.866 0.091 RESID 146 (S): N 117.703 117.703 115.728 1.975 RESID 146 (S): CA 55.843 55.843 56.847 -1.004 RESID 146 (S): CB 62.819 62.819 64.117 -1.298 RESID 146 (S): H 7.816 7.816 7.779 0.037 RESID 147 (P): C 177.307 177.307 176.092 1.215 RESID 147 (P): CA 62.982 62.982 62.781 0.201 RESID 147 (P): CB 31.105 31.105 32.285 -1.180 RESID 148 (T): N 114.189 114.189 115.546 -1.357 RESID 148 (T): C 174.384 174.384 173.382 1.002 RESID 148 (T): CA 61.754 61.754 60.544 1.210 RESID 148 (T): CB 69.126 69.126 70.516 -1.389 RESID 148 (T): H 8.243 8.243 7.994 0.249 RESID 149 (S): N 118.039 118.039 117.249 0.790 RESID 149 (S): C 176.049 176.049 174.115 1.934 RESID 149 (S): CA 57.084 57.084 57.717 -0.633 RESID 149 (S): CB 63.773 63.773 63.310 0.462 RESID 149 (S): H 8.209 8.209 8.323 -0.114 RESID 150 (I): N 123.218 123.218 124.711 -1.493 RESID 150 (I): C 175.838 175.838 175.719 0.119 RESID 150 (I): CA 61.409 61.409 62.451 -1.042 RESID 150 (I): CB 37.304 37.304 37.452 -0.147 RESID 150 (I): H 8.462 8.462 8.568 -0.106 RESID 151 (L): N 120.025 120.025 120.953 -0.928 RESID 151 (L): C 177.716 177.716 177.607 0.109 RESID 151 (L): CA 56.064 56.064 57.275 -1.211 RESID 151 (L): CB 40.557 40.557 41.661 -1.104 RESID 151 (L): H 7.571 7.571 8.404 -0.833 RESID 152 (D): N 116.908 116.908 116.612 0.296 RESID 152 (D): C 175.895 175.895 175.575 0.320 RESID 152 (D): CA 53.746 53.746 53.532 0.214 RESID 152 (D): CB 41.286 41.286 41.651 -0.365 RESID 152 (D): H 7.630 7.630 8.325 -0.695 RESID 153 (I): N 122.319 122.319 122.745 -0.426 RESID 153 (I): C 173.853 173.853 174.791 -0.938 RESID 153 (I): CA 59.638 59.638 61.099 -1.461 RESID 153 (I): CB 34.747 34.747 36.352 -1.605 RESID 153 (I): H 7.403 7.403 7.535 -0.132 RESID 154 (R): N 124.387 124.387 126.303 -1.916 RESID 154 (R): C 175.827 175.827 175.156 0.671 RESID 154 (R): CA 53.765 53.765 53.715 0.050 RESID 154 (R): CB 31.680 31.680 32.505 -0.825 RESID 154 (R): H 8.139 8.139 7.841 0.298 RESID 155 (Q): N 127.249 127.249 125.326 1.923 RESID 155 (Q): C 177.138 177.138 176.277 0.861 RESID 155 (Q): CA 55.402 55.402 56.166 -0.764 RESID 155 (Q): CB 26.369 26.369 29.023 -2.654 RESID 155 (Q): H 7.672 7.672 7.668 0.004 RESID 156 (G): N 116.938 116.938 113.568 3.370 RESID 156 (G): C 173.487 173.487 174.878 -1.391 RESID 156 (G): CA 44.636 44.636 43.364 1.272 RESID 156 (G): H 9.758 9.758 8.891 0.867 RESID 157 (P): C 177.032 177.032 177.163 -0.131 RESID 157 (P): CA 65.230 65.230 64.669 0.561 RESID 157 (P): CB 29.734 29.734 32.020 -2.286 RESID 158 (K): N 115.461 115.461 115.848 -0.387 RESID 158 (K): C 175.647 175.647 175.714 -0.067 RESID 158 (K): CA 53.583 53.583 55.245 -1.662 RESID 158 (K): CB 31.253 31.253 32.732 -1.479 RESID 158 (K): H 8.450 8.450 8.056 0.394 RESID 159 (E): N 126.095 126.095 122.211 3.884 RESID 159 (E): C 174.613 174.613 174.876 -0.263 RESID 159 (E): CA 53.043 53.043 53.566 -0.523 RESID 159 (E): CB 30.960 30.960 30.302 0.658 RESID 159 (E): H 6.953 6.953 7.556 -0.603 RESID 160 (P): C 177.565 177.565 176.952 0.613 RESID 160 (P): CA 62.981 62.981 63.207 -0.226 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 125.301 2.986 RESID 161 (F): C 176.802 176.802 177.247 -0.445 RESID 161 (F): CA 62.535 62.535 61.379 1.156 RESID 161 (F): CB 38.448 38.448 39.723 -1.275 RESID 161 (F): H 9.394 9.394 9.128 0.266 RESID 162 (R): N 116.012 116.012 117.001 -0.989 RESID 162 (R): C 177.306 177.306 177.665 -0.359 RESID 162 (R): CA 59.309 59.309 58.765 0.544 RESID 162 (R): CB 28.973 28.973 28.887 0.086 RESID 162 (R): H 8.971 8.971 8.518 0.453 RESID 163 (D): N 119.311 119.311 120.646 -1.335 RESID 163 (D): C 178.200 178.200 177.598 0.602 RESID 163 (D): CA 56.674 56.674 56.803 -0.129 RESID 163 (D): CB 39.404 39.404 40.778 -1.374 RESID 163 (D): H 6.904 6.904 7.745 -0.841 RESID 164 (Y): N 124.751 124.751 121.823 2.928 RESID 164 (Y): C 175.827 175.827 177.622 -1.795 RESID 164 (Y): CA 59.022 59.022 60.895 -1.873 RESID 164 (Y): CB 37.334 37.334 38.217 -0.883 RESID 164 (Y): H 7.530 7.530 7.608 -0.078 RESID 165 (V): N 120.451 120.451 118.960 1.491 RESID 165 (V): C 177.809 177.809 177.874 -0.065 RESID 165 (V): CA 65.890 65.890 66.819 -0.929 RESID 165 (V): CB 30.516 30.516 31.059 -0.543 RESID 165 (V): H 8.199 8.199 8.016 0.183 RESID 166 (D): N 117.911 117.911 119.654 -1.743 RESID 166 (D): C 178.810 178.810 178.738 0.072 RESID 166 (D): CA 57.211 57.211 57.373 -0.162 RESID 166 (D): CB 40.419 40.419 40.107 0.312 RESID 166 (D): H 7.436 7.436 7.788 -0.352 RESID 167 (R): N 119.417 119.417 120.349 -0.932 RESID 167 (R): C 178.956 178.956 178.250 0.706 RESID 167 (R): CA 59.500 59.500 58.565 0.935 RESID 167 (R): CB 29.748 29.748 29.661 0.087 RESID 167 (R): H 7.846 7.846 7.974 -0.128 RESID 168 (F): N 124.802 124.802 120.568 4.234 RESID 168 (F): C 177.173 177.173 177.053 0.120 RESID 168 (F): CA 61.738 61.738 62.201 -0.463 RESID 168 (F): CB 38.397 38.397 38.800 -0.403 RESID 168 (F): H 8.937 8.937 8.513 0.424 RESID 169 (Y): N 116.773 116.773 120.145 -3.372 RESID 169 (Y): C 178.933 178.933 177.449 1.484 RESID 169 (Y): CA 62.795 62.795 62.092 0.703 RESID 169 (Y): CB 36.463 36.463 38.492 -2.029 RESID 169 (Y): H 8.588 8.588 8.816 -0.228 RESID 170 (K): N 121.137 121.137 119.552 1.585 RESID 170 (K): C 179.460 179.460 179.002 0.458 RESID 170 (K): CA 59.469 59.469 59.972 -0.503 RESID 170 (K): CB 31.416 31.416 32.293 -0.877 RESID 170 (K): H 8.188 8.188 8.392 -0.204 RESID 171 (T): N 117.164 117.164 116.837 0.327 RESID 171 (T): C 175.757 175.757 176.072 -0.315 RESID 171 (T): CA 65.985 65.985 66.560 -0.575 RESID 171 (T): CB 67.866 67.866 68.870 -1.004 RESID 171 (T): H 7.593 7.593 7.872 -0.279 RESID 172 (L): N 122.652 122.652 121.779 0.873 RESID 172 (L): C 178.272 178.272 178.118 0.154 RESID 172 (L): CA 57.093 57.093 57.751 -0.658 RESID 172 (L): CB 41.061 41.061 41.586 -0.525 RESID 172 (L): H 7.822 7.822 7.986 -0.164 RESID 173 (R): N 116.836 116.836 118.998 -2.162 RESID 173 (R): C 177.861 177.861 177.917 -0.056 RESID 173 (R): CA 57.454 57.454 57.870 -0.416 RESID 173 (R): CB 28.836 28.836 29.439 -0.603 RESID 173 (R): H 7.868 7.868 7.922 -0.054 RESID 174 (A): N 122.072 122.072 120.215 1.857 RESID 174 (A): C 178.754 178.754 177.320 1.434 RESID 174 (A): CA 53.140 53.140 52.208 0.932 RESID 174 (A): CB 17.696 17.696 18.953 -1.257 RESID 174 (A): H 7.502 7.502 7.349 0.153 RESID 175 (E): N 118.608 118.608 119.581 -0.973 RESID 175 (E): CA 56.862 56.862 55.503 1.359 RESID 175 (E): CB 29.061 29.061 30.538 -1.477 RESID 175 (E): H 7.891 7.891 7.335 0.556 RESID 176 (Q): C 176.010 176.010 174.595 1.415 RESID 176 (Q): CA 55.871 55.871 55.389 0.482 RESID 176 (Q): CB 27.612 27.612 27.622 -0.010 RESID 177 (A): N 123.211 123.211 126.017 -2.806 RESID 177 (A): C 177.935 177.935 175.857 2.078 RESID 177 (A): CA 52.492 52.492 51.075 1.417 RESID 177 (A): CB 18.267 18.267 21.038 -2.771 RESID 177 (A): H 7.910 7.910 7.908 0.002 RESID 178 (S): N 114.405 114.405 114.838 -0.433 RESID 178 (S): C 174.829 174.829 176.350 -1.521 RESID 178 (S): CA 57.818 57.818 57.497 0.321 RESID 178 (S): CB 63.324 63.324 64.327 -1.003 RESID 178 (S): H 8.050 8.050 8.275 -0.225 RESID 179 (Q): N 121.601 121.601 122.952 -1.351 RESID 179 (Q): CA 56.477 56.477 58.696 -2.219 RESID 179 (Q): CB 28.612 28.612 28.554 0.058 RESID 179 (Q): H 8.387 8.387 8.844 -0.457 RESID 182 (K): C 177.038 177.038 178.876 -1.838 RESID 183 (N): N 119.440 119.440 119.038 0.402 RESID 183 (N): C 175.535 175.535 177.410 -1.875 RESID 183 (N): CA 53.510 53.510 56.698 -3.188 RESID 183 (N): CB 38.063 38.063 38.242 -0.179 RESID 183 (N): H 8.361 8.361 8.375 -0.014 RESID 184 (A): N 123.874 123.874 122.601 1.273 RESID 184 (A): C 178.395 178.395 179.269 -0.874 RESID 184 (A): CA 53.252 53.252 54.864 -1.611 RESID 184 (A): CB 18.013 18.013 18.324 -0.311 RESID 184 (A): H 8.113 8.113 7.682 0.431 RESID 185 (A): N 122.374 122.374 121.322 1.052 RESID 185 (A): C 179.011 179.011 179.420 -0.409 RESID 185 (A): CA 52.991 52.991 55.407 -2.416 RESID 185 (A): CB 17.509 17.509 18.433 -0.924 RESID 185 (A): H 8.228 8.228 7.919 0.309 RESID 186 (T): N 114.868 114.868 113.444 1.424 RESID 186 (T): C 175.524 175.524 176.348 -0.824 RESID 186 (T): CA 64.805 64.805 67.047 -2.243 RESID 186 (T): CB 68.599 68.599 69.039 -0.440 RESID 186 (T): H 8.065 8.065 8.015 0.050 RESID 187 (E): N 120.429 120.429 118.273 2.156 RESID 187 (E): C 177.966 177.966 177.589 0.377 RESID 187 (E): CA 59.121 59.121 58.715 0.406 RESID 187 (E): CB 28.388 28.388 29.899 -1.511 RESID 187 (E): H 8.501 8.501 8.240 0.261 RESID 188 (T): N 113.138 113.138 113.055 0.083 RESID 188 (T): C 176.432 176.432 175.629 0.803 RESID 188 (T): CA 64.518 64.518 63.431 1.087 RESID 188 (T): CB 68.412 68.412 70.352 -1.940 RESID 188 (T): H 7.655 7.655 8.075 -0.420 RESID 189 (L): N 123.675 123.675 124.610 -0.935 RESID 189 (L): C 177.464 177.464 179.025 -1.561 RESID 189 (L): CA 57.020 57.020 58.151 -1.131 RESID 189 (L): CB 41.061 41.061 41.174 -0.113 RESID 189 (L): H 7.774 7.774 8.010 -0.236 RESID 190 (L): N 119.986 119.986 120.834 -0.848 RESID 190 (L): C 180.380 180.380 178.003 2.377 RESID 190 (L): CA 57.020 57.020 57.767 -0.747 RESID 190 (L): CB 40.622 40.622 41.186 -0.564 RESID 190 (L): H 7.555 7.555 7.713 -0.158 RESID 191 (V): N 117.204 117.204 115.527 1.677 RESID 191 (V): C 177.419 177.419 178.711 -1.292 RESID 191 (V): CA 65.633 65.633 65.951 -0.318 RESID 191 (V): CB 30.956 30.956 31.730 -0.774 RESID 191 (V): H 7.362 7.362 7.441 -0.079 RESID 192 (Q): N 117.410 117.410 119.640 -2.230 RESID 192 (Q): C 177.688 177.688 177.133 0.555 RESID 192 (Q): CA 58.390 58.390 59.038 -0.648 RESID 192 (Q): CB 27.993 27.993 28.935 -0.942 RESID 192 (Q): H 7.833 7.833 8.432 -0.599 RESID 193 (N): N 115.828 115.828 115.120 0.708 RESID 193 (N): C 174.885 174.885 173.953 0.932 RESID 193 (N): CA 52.412 52.412 52.956 -0.544 RESID 193 (N): CB 37.762 37.762 39.313 -1.551 RESID 193 (N): H 7.754 7.754 8.366 -0.612 RESID 194 (A): N 124.973 124.973 122.712 2.261 RESID 194 (A): C 175.707 175.707 176.118 -0.411 RESID 194 (A): CA 51.299 51.299 51.984 -0.685 RESID 194 (A): CB 17.899 17.899 19.642 -1.743 RESID 194 (A): H 7.223 7.223 7.521 -0.298 RESID 195 (N): N 119.681 119.681 117.734 1.947 RESID 195 (N): C 172.979 172.979 175.290 -2.311 RESID 195 (N): CA 50.977 50.977 51.699 -0.722 RESID 195 (N): CB 34.826 34.826 37.239 -2.413 RESID 195 (N): H 8.998 8.998 8.249 0.749 RESID 196 (P): C 178.957 178.957 178.132 0.825 RESID 196 (P): CA 66.313 66.313 66.255 0.058 RESID 196 (P): CB 31.188 31.188 31.767 -0.579 RESID 197 (D): N 115.972 115.972 116.899 -0.927 RESID 197 (D): C 179.114 179.114 178.620 0.494 RESID 197 (D): CA 56.882 56.882 56.569 0.312 RESID 197 (D): CB 40.323 40.323 40.371 -0.048 RESID 197 (D): H 7.626 7.626 8.610 -0.984 RESID 198 (C): N 116.920 116.920 119.841 -2.921 RESID 198 (C): C 176.548 176.548 176.082 0.466 RESID 198 (C): CA 63.112 63.112 61.709 1.403 RESID 198 (C): CB 27.065 27.065 28.300 -1.235 RESID 198 (C): H 8.484 8.484 9.136 -0.652 RESID 199 (K): N 122.047 122.047 120.852 1.195 RESID 199 (K): C 178.115 178.115 178.442 -0.327 RESID 199 (K): CA 60.964 60.964 60.045 0.919 RESID 199 (K): CB 31.374 31.374 32.310 -0.936 RESID 199 (K): H 9.403 9.403 8.542 0.861 RESID 200 (T): N 113.368 113.368 112.685 0.683 RESID 200 (T): C 176.421 176.421 176.553 -0.132 RESID 200 (T): CA 66.219 66.219 65.760 0.459 RESID 200 (T): CB 68.305 68.305 68.409 -0.104 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.757 0.997 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.827 -0.585 RESID 201 (I): H 6.717 6.717 7.057 -0.340 RESID 202 (L): N 119.172 119.172 120.377 -1.205 RESID 202 (L): C 180.658 180.658 178.946 1.712 RESID 202 (L): CA 57.088 57.088 57.713 -0.625 RESID 202 (L): CB 40.987 40.987 41.435 -0.448 RESID 202 (L): H 8.393 8.393 8.474 -0.081 RESID 203 (K): N 119.364 119.364 118.583 0.781 RESID 203 (K): C 178.347 178.347 177.100 1.247 RESID 203 (K): CA 58.297 58.297 57.952 0.345 RESID 203 (K): CB 30.704 30.704 32.545 -1.841 RESID 203 (K): H 8.407 8.407 8.469 -0.062 RESID 204 (A): N 120.509 120.509 121.309 -0.800 RESID 204 (A): C 178.811 178.811 177.567 1.244 RESID 204 (A): CA 52.929 52.929 51.725 1.204 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.397 -0.321 RESID 205 (L): N 118.566 118.566 120.872 -2.306 RESID 205 (L): C 178.468 178.468 177.619 0.849 RESID 205 (L): CA 55.890 55.890 54.765 1.125 RESID 205 (L): CB 41.396 41.396 43.102 -1.706 RESID 205 (L): H 7.325 7.325 7.191 0.134 RESID 206 (G): N 104.977 104.977 107.982 -3.005 RESID 206 (G): C 171.732 171.732 174.782 -3.050 RESID 206 (G): CA 43.912 43.912 44.448 -0.536 RESID 206 (G): H 7.392 7.392 8.384 -0.992 RESID 207 (P): C 178.103 178.103 177.605 0.498 RESID 207 (P): CA 63.017 63.017 63.924 -0.907 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 107.003 2.987 RESID 208 (G): C 174.548 174.548 173.574 0.974 RESID 208 (G): CA 44.911 44.911 44.447 0.464 RESID 208 (G): H 8.660 8.660 8.293 0.367 RESID 209 (A): N 123.671 123.671 125.240 -1.569 RESID 209 (A): C 177.737 177.737 177.163 0.574 RESID 209 (A): CA 52.003 52.003 52.476 -0.473 RESID 209 (A): CB 18.649 18.649 19.357 -0.708 RESID 209 (A): H 7.060 7.060 7.838 -0.778 RESID 210 (T): N 113.573 113.573 113.807 -0.234 RESID 210 (T): C 175.876 175.876 175.916 -0.040 RESID 210 (T): CA 59.969 59.969 60.896 -0.927 RESID 210 (T): CB 70.921 70.921 70.675 0.246 RESID 210 (T): H 8.509 8.509 7.738 0.771 RESID 211 (L): N 122.818 122.818 123.351 -0.533 RESID 211 (L): C 179.156 179.156 178.421 0.735 RESID 211 (L): CA 57.717 57.717 58.419 -0.702 RESID 211 (L): CB 40.094 40.094 41.925 -1.831 RESID 211 (L): H 8.808 8.808 8.789 0.019 RESID 212 (E): N 117.954 117.954 118.747 -0.793 RESID 212 (E): C 179.562 179.562 179.003 0.559 RESID 212 (E): CA 59.912 59.912 59.762 0.150 RESID 212 (E): CB 28.175 28.175 29.141 -0.966 RESID 212 (E): H 8.486 8.486 8.828 -0.342 RESID 213 (E): N 120.923 120.923 119.508 1.415 RESID 213 (E): C 180.145 180.145 179.216 0.929 RESID 213 (E): CA 59.008 59.008 59.299 -0.291 RESID 213 (E): CB 28.702 28.702 29.519 -0.817 RESID 213 (E): H 7.686 7.686 7.622 0.064 RESID 214 (M): N 120.367 120.367 119.072 1.295 RESID 214 (M): C 177.479 177.479 178.375 -0.896 RESID 214 (M): CA 59.799 59.799 59.780 0.019 RESID 214 (M): CB 32.189 32.189 32.672 -0.483 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.284 -2.019 RESID 215 (M): C 179.727 179.727 178.140 1.587 RESID 215 (M): CA 58.940 58.940 58.614 0.326 RESID 215 (M): CB 31.807 31.807 31.993 -0.186 RESID 215 (M): H 8.680 8.680 8.427 0.253 RESID 216 (T): N 117.065 117.065 115.686 1.379 RESID 216 (T): C 176.723 176.723 177.001 -0.278 RESID 216 (T): CA 66.075 66.075 66.601 -0.526 RESID 216 (T): CB 68.120 68.120 68.538 -0.418 RESID 216 (T): H 8.238 8.238 8.029 0.209 RESID 217 (A): N 123.284 123.284 124.523 -1.239 RESID 217 (A): C 179.598 179.598 178.490 1.108 RESID 217 (A): CA 54.428 54.428 54.511 -0.083 RESID 217 (A): CB 18.026 18.026 18.478 -0.452 RESID 217 (A): H 7.900 7.900 8.111 -0.211 RESID 218 (C): N 111.318 111.318 115.114 -3.796 RESID 218 (C): C 175.569 175.569 174.375 1.194 RESID 218 (C): CA 59.945 59.945 58.475 1.470 RESID 218 (C): CB 27.627 27.627 28.007 -0.380 RESID 218 (C): H 7.318 7.318 7.756 -0.438 RESID 219 (Q): N 122.549 122.549 122.751 -0.202 RESID 219 (Q): C 176.515 176.515 176.289 0.226 RESID 219 (Q): CA 57.863 57.863 56.886 0.977 RESID 219 (Q): CB 27.685 27.685 28.616 -0.931 RESID 219 (Q): H 7.437 7.437 7.443 -0.006 RESID 220 (G): N 110.115 110.115 113.981 -3.866 RESID 220 (G): C 174.546 174.546 173.932 0.614 RESID 220 (G): CA 44.931 44.931 45.524 -0.593 RESID 220 (G): H 8.555 8.555 8.618 -0.063 N HA C CA CB H RESID 3 (V): -0.254 ----- -0.395 -1.868 -2.223 -0.178 RESID 4 (Q): 0.962 ----- 1.425 0.370 -0.320 -0.160 RESID 5 (N): 3.619 ----- 0.027 -2.692 -0.972 -0.036 RESID 6 (L): -3.882 ----- 1.050 -0.244 -1.546 -0.466 RESID 7 (Q): -1.571 ----- 0.038 0.351 -1.000 -0.489 RESID 8 (G): 1.021 ----- 0.147 -0.024 ----- 0.421 RESID 9 (Q): 1.144 ----- -0.501 -0.953 -0.445 -0.259 RESID 10 (M): -1.446 ----- -0.629 -0.169 -0.748 -0.190 RESID 11 (V): 3.497 ----- -0.044 0.978 -0.159 0.037 RESID 12 (H): 2.774 ----- ----- 2.721 1.399 0.630 RESID 13 (Q): 2.152 ----- -0.929 -0.587 1.148 -0.308 RESID 14 (A): -1.790 ----- 0.508 -0.534 -1.643 -0.260 RESID 15 (I): 0.603 ----- -0.890 -0.085 -1.283 -0.305 RESID 16 (S): -1.062 ----- 0.253 -1.100 0.170 -0.168 RESID 17 (P): ----- ----- 0.595 -0.448 -0.795 ----- RESID 18 (R): -0.456 ----- 0.604 -0.114 -0.101 -0.776 RESID 19 (T): 1.579 ----- -0.663 -1.127 -0.659 0.294 RESID 20 (L): -1.808 ----- 0.234 -0.489 -1.389 -0.551 RESID 21 (N): -1.281 ----- -0.139 -0.321 -0.539 0.173 RESID 22 (A): -0.897 ----- ----- -0.776 -0.727 -0.250 RESID 23 (W): ----- ----- -2.082 -1.823 -0.662 ----- RESID 24 (V): -1.467 ----- 0.773 1.392 -0.612 0.048 RESID 25 (K): -2.655 ----- 0.008 -0.937 -1.565 0.128 RESID 26 (V): ----- ----- -0.569 -1.112 ----- ----- RESID 27 (V): 1.385 ----- 0.927 -0.828 -0.868 -0.167 RESID 28 (E): 1.475 ----- -0.735 -0.460 -0.445 0.624 RESID 29 (E): -2.357 ----- -0.117 0.057 -0.201 -0.029 RESID 30 (K): -4.114 ----- 0.743 1.112 1.208 0.037 RESID 31 (A): 0.347 ----- -2.614 -1.756 -1.839 0.530 RESID 32 (F): -2.905 ----- 0.260 1.714 -1.335 -0.722 RESID 33 (S): -2.366 ----- -1.336 0.535 -1.535 -0.346 RESID 34 (P): ----- ----- 0.591 0.620 -0.827 ----- RESID 35 (E): -1.434 ----- -1.309 -0.440 -0.070 0.692 RESID 36 (V): -2.652 ----- -0.924 -1.443 -0.964 0.239 RESID 37 (I): -0.858 ----- 0.417 0.182 -1.517 -0.074 RESID 38 (P): ----- ----- 1.161 -0.956 -1.938 ----- RESID 39 (M): -0.172 ----- -1.014 0.441 -0.466 -0.503 RESID 40 (F): -0.029 ----- 1.663 -0.160 -1.168 -0.206 RESID 41 (S): -0.727 ----- -0.426 0.703 ----- 0.242 RESID 42 (A): -1.566 ----- 0.228 -0.158 -1.408 0.212 RESID 44 (S): -0.868 ----- 1.340 -0.802 -0.154 -0.252 RESID 45 (E): 3.611 ----- 1.188 -0.126 -1.613 0.036 RESID 46 (G): 4.164 ----- 0.266 0.439 ----- 0.773 RESID 47 (A): -4.306 ----- 1.206 0.707 -0.045 -0.030 RESID 48 (T): -6.362 ----- 0.109 -0.137 0.259 0.663 RESID 49 (P): ----- ----- -1.547 0.498 -1.833 ----- RESID 50 (Q): -0.900 ----- 1.146 0.604 -0.012 0.387 RESID 51 (D): 0.302 ----- -0.838 -0.039 0.195 0.289 RESID 52 (L): 0.596 ----- 0.141 -0.402 -2.258 -0.261 RESID 53 (N): 0.747 ----- 0.720 -0.581 -2.189 0.202 RESID 54 (T): 2.099 ----- 0.537 -0.109 -1.029 0.299 RESID 55 (M): 1.050 ----- 0.598 1.944 0.323 0.014 RESID 56 (L): 1.160 ----- -0.632 0.232 -1.210 0.483 RESID 57 (N): -1.300 ----- -0.770 -1.190 -0.840 -0.234 RESID 58 (T): -3.645 ----- -0.818 -2.124 -0.304 -0.294 RESID 59 (V): 4.845 ----- -0.542 2.112 -0.430 -0.298 RESID 60 (G): 2.275 ----- -0.755 -2.395 ----- 0.705 RESID 61 (G): 1.029 ----- -1.429 -0.922 ----- -0.062 RESID 62 (H): -3.881 ----- ----- -0.355 0.330 0.593 RESID 63 (Q): -4.137 ----- 1.618 0.779 -1.149 0.327 RESID 64 (A): -1.524 ----- 1.550 -0.181 -1.151 0.180 RESID 65 (A): 1.514 ----- 0.235 -0.488 -0.998 -0.112 RESID 66 (M): -3.069 ----- 1.368 -2.805 -2.904 -0.194 RESID 67 (Q): 0.983 ----- -0.086 -0.745 -1.796 0.015 RESID 68 (M): 1.464 ----- 0.598 0.892 -0.277 -0.186 RESID 69 (L): 3.196 ----- -0.487 0.491 -0.451 -0.206 RESID 70 (K): -0.893 ----- 0.186 -0.982 -1.518 -0.092 RESID 71 (E): 1.072 ----- 0.130 -0.289 -1.161 0.197 RESID 72 (T): 0.888 ----- -0.377 -0.082 -0.314 0.042 RESID 73 (I): 0.720 ----- -0.676 0.298 -0.865 -0.291 RESID 74 (N): -0.784 ----- 1.020 -0.787 -1.304 -0.341 RESID 75 (E): 1.947 ----- 0.630 -0.330 -0.931 0.046 RESID 76 (E): 1.577 ----- 0.873 -0.734 -2.333 -0.037 RESID 77 (A): 3.030 ----- -0.682 -0.428 -1.341 0.314 RESID 78 (A): -0.855 ----- 2.117 -0.848 -1.441 -0.254 RESID 79 (E): 1.759 ----- 0.135 -0.736 -1.700 0.105 RESID 80 (W): -0.344 ----- 1.511 0.828 -0.803 -0.271 RESID 81 (D): 1.146 ----- 0.157 0.274 -1.478 0.042 RESID 82 (R): 2.490 ----- -0.305 0.171 -0.666 0.371 RESID 83 (L): -0.261 ----- -0.519 -1.748 -0.946 -0.218 RESID 84 (H): 1.811 ----- ----- -0.015 -2.240 -0.263 RESID 85 (P): ----- ----- 0.455 0.192 -1.317 ----- RESID 86 (V): -2.217 ----- 0.755 -1.512 -0.322 -0.156 RESID 87 (H): -0.404 ----- ----- 0.287 -1.487 0.218 RESID 88 (A): -0.747 ----- -0.398 -0.701 -1.100 -0.081 RESID 89 (G): 0.008 ----- -1.698 -0.087 ----- -0.317 RESID 90 (P): ----- ----- 0.606 0.051 -1.206 ----- RESID 91 (I): 0.094 ----- -0.347 -0.055 -0.194 0.040 RESID 92 (A): 0.152 ----- -1.900 -0.863 -1.446 -0.102 RESID 93 (P): ----- ----- 0.982 -0.878 -1.246 ----- RESID 94 (G): 8.568 ----- 0.339 -0.045 ----- 0.475 RESID 95 (Q): 1.514 ----- 0.063 -0.180 -2.530 -0.105 RESID 96 (M): 1.108 ----- 0.668 0.315 -1.442 0.016 RESID 97 (R): -2.067 ----- -0.643 -1.550 -1.675 0.188 RESID 98 (E): -0.627 ----- -1.081 -1.414 -0.948 -0.203 RESID 99 (P): ----- ----- 1.206 0.250 ----- ----- RESID 100 (R): 0.770 ----- 0.240 -2.101 -3.031 0.997 RESID 101 (G): 8.432 ----- 0.025 0.489 ----- 2.296 RESID 102 (S): -0.505 ----- 1.022 -0.837 -0.934 0.770 RESID 103 (D): -0.424 ----- 1.680 -0.669 0.234 -0.040 RESID 104 (I): 7.061 ----- -3.795 1.301 -1.707 -0.089 RESID 105 (A): -5.696 ----- -0.325 -1.535 -1.551 -0.646 RESID 106 (G): -4.216 ----- -1.657 -0.912 ----- -0.448 RESID 107 (T): -1.875 ----- 1.188 -1.681 -0.723 0.325 RESID 108 (T): -5.276 ----- -0.829 -0.992 -1.012 -0.552 RESID 109 (S): -4.654 ----- 0.610 -3.055 0.759 -0.730 RESID 110 (T): -1.706 ----- 0.350 -1.490 0.525 0.216 RESID 111 (L): -0.137 ----- -0.061 -1.058 -1.208 0.211 RESID 112 (Q): -0.566 ----- 0.908 -0.096 -0.917 -0.632 RESID 113 (E): 1.432 ----- -1.271 -0.960 -0.768 -0.065 RESID 114 (Q): -1.203 ----- -0.407 0.091 -1.995 -0.239 RESID 115 (I): -1.600 ----- 1.388 0.198 -0.457 -0.072 RESID 116 (G): 3.067 ----- 0.454 -0.057 ----- -0.035 RESID 117 (W): 0.835 ----- 0.735 2.910 -2.643 0.376 RESID 118 (M): -1.515 ----- -0.078 1.550 1.570 0.148 RESID 119 (T): -7.104 ----- -0.737 -1.042 0.023 0.019 RESID 120 (H): 2.325 ----- ----- -0.088 -2.986 -0.585 RESID 121 (N): -0.618 ----- -1.262 -2.344 0.697 -0.372 RESID 123 (P): ----- ----- 1.217 0.469 -0.448 ----- RESID 124 (I): 0.714 ----- 1.551 0.541 -1.135 -0.393 RESID 125 (P): ----- ----- -0.521 0.371 -2.002 ----- RESID 126 (V): -2.577 ----- -0.644 -0.411 -0.917 0.935 RESID 127 (G): -1.903 ----- -1.092 -0.509 ----- -0.910 RESID 128 (E): -0.220 ----- 0.775 -1.377 -0.983 0.024 RESID 129 (I): 1.596 ----- -1.367 1.512 0.607 -0.052 RESID 130 (Y): -2.924 ----- 0.910 -5.102 -1.954 -0.537 RESID 131 (K): -2.533 ----- -1.104 0.172 -1.070 0.060 RESID 132 (R): -0.811 ----- 0.152 -0.007 -1.578 -0.398 RESID 133 (W): 2.949 ----- -0.429 -0.904 0.068 0.277 RESID 134 (I): -0.366 ----- -0.076 -0.836 -0.577 0.440 RESID 135 (I): 1.351 ----- 0.385 0.207 -1.071 0.616 RESID 136 (L): 2.640 ----- 1.400 -0.422 -0.865 -0.072 RESID 137 (G): 0.981 ----- -0.721 0.014 ----- 0.022 RESID 138 (L): -0.250 ----- 0.387 0.539 0.044 1.058 RESID 139 (N): -0.101 ----- 0.082 0.053 0.322 0.274 RESID 140 (K): -0.894 ----- -0.172 0.129 -0.794 -0.051 RESID 141 (I): 0.795 ----- 0.421 -0.569 -0.717 -0.059 RESID 142 (V): -0.210 ----- 1.171 -0.622 -0.380 0.084 RESID 143 (R): -1.051 ----- 0.058 -0.460 -0.792 -0.528 RESID 144 (M): 0.850 ----- -0.469 0.200 -0.367 0.143 RESID 145 (Y): -1.649 ----- -0.417 -1.844 -0.808 0.091 RESID 146 (S): 1.975 ----- ----- -1.004 -1.298 0.037 RESID 147 (P): ----- ----- 1.215 0.201 -1.180 ----- RESID 148 (T): -1.357 ----- 1.002 1.210 -1.389 0.249 RESID 149 (S): 0.790 ----- 1.934 -0.633 0.462 -0.114 RESID 150 (I): -1.493 ----- 0.119 -1.042 -0.147 -0.106 RESID 151 (L): -0.928 ----- 0.109 -1.211 -1.104 -0.833 RESID 152 (D): 0.296 ----- 0.320 0.214 -0.365 -0.695 RESID 153 (I): -0.426 ----- -0.938 -1.461 -1.605 -0.132 RESID 154 (R): -1.916 ----- 0.671 0.050 -0.825 0.298 RESID 155 (Q): 1.923 ----- 0.861 -0.764 -2.654 0.004 RESID 156 (G): 3.370 ----- -1.391 1.272 ----- 0.867 RESID 157 (P): ----- ----- -0.131 0.561 -2.286 ----- RESID 158 (K): -0.387 ----- -0.067 -1.662 -1.479 0.394 RESID 159 (E): 3.884 ----- -0.263 -0.523 0.658 -0.603 RESID 160 (P): ----- ----- 0.613 -0.226 -0.573 ----- RESID 161 (F): 2.986 ----- -0.445 1.156 -1.275 0.266 RESID 162 (R): -0.989 ----- -0.359 0.544 0.086 0.453 RESID 163 (D): -1.335 ----- 0.602 -0.129 -1.374 -0.841 RESID 164 (Y): 2.928 ----- -1.795 -1.873 -0.883 -0.078 RESID 165 (V): 1.491 ----- -0.065 -0.929 -0.543 0.183 RESID 166 (D): -1.743 ----- 0.072 -0.162 0.312 -0.352 RESID 167 (R): -0.932 ----- 0.706 0.935 0.087 -0.128 RESID 168 (F): 4.234 ----- 0.120 -0.463 -0.403 0.424 RESID 169 (Y): -3.372 ----- 1.484 0.703 -2.029 -0.228 RESID 170 (K): 1.585 ----- 0.458 -0.503 -0.877 -0.204 RESID 171 (T): 0.327 ----- -0.315 -0.575 -1.004 -0.279 RESID 172 (L): 0.873 ----- 0.154 -0.658 -0.525 -0.164 RESID 173 (R): -2.162 ----- -0.056 -0.416 -0.603 -0.054 RESID 174 (A): 1.857 ----- 1.434 0.932 -1.257 0.153 RESID 175 (E): -0.973 ----- ----- 1.359 -1.477 0.556 RESID 176 (Q): ----- ----- 1.415 0.482 -0.010 ----- RESID 177 (A): -2.806 ----- 2.078 1.417 -2.771 0.002 RESID 178 (S): -0.433 ----- -1.521 0.321 -1.003 -0.225 RESID 179 (Q): -1.351 ----- ----- -2.219 0.058 -0.457 RESID 182 (K): ----- ----- -1.838 ----- ----- ----- RESID 183 (N): 0.402 ----- -1.875 -3.188 -0.179 -0.014 RESID 184 (A): 1.273 ----- -0.874 -1.611 -0.311 0.431 RESID 185 (A): 1.052 ----- -0.409 -2.416 -0.924 0.309 RESID 186 (T): 1.424 ----- -0.824 -2.243 -0.440 0.050 RESID 187 (E): 2.156 ----- 0.377 0.406 -1.511 0.261 RESID 188 (T): 0.083 ----- 0.803 1.087 -1.940 -0.420 RESID 189 (L): -0.935 ----- -1.561 -1.131 -0.113 -0.236 RESID 190 (L): -0.848 ----- 2.377 -0.747 -0.564 -0.158 RESID 191 (V): 1.677 ----- -1.292 -0.318 -0.774 -0.079 RESID 192 (Q): -2.230 ----- 0.555 -0.648 -0.942 -0.599 RESID 193 (N): 0.708 ----- 0.932 -0.544 -1.551 -0.612 RESID 194 (A): 2.261 ----- -0.411 -0.685 -1.743 -0.298 RESID 195 (N): 1.947 ----- -2.311 -0.722 -2.413 0.749 RESID 196 (P): ----- ----- 0.825 0.058 -0.579 ----- RESID 197 (D): -0.927 ----- 0.494 0.312 -0.048 -0.984 RESID 198 (C): -2.921 ----- 0.466 1.403 -1.235 -0.652 RESID 199 (K): 1.195 ----- -0.327 0.919 -0.936 0.861 RESID 200 (T): 0.683 ----- -0.132 0.459 -0.104 -0.188 RESID 201 (I): 0.997 ----- 0.118 -0.004 -0.585 -0.340 RESID 202 (L): -1.205 ----- 1.712 -0.625 -0.448 -0.081 RESID 203 (K): 0.781 ----- 1.247 0.345 -1.841 -0.062 RESID 204 (A): -0.800 ----- 1.244 1.204 -1.833 -0.321 RESID 205 (L): -2.306 ----- 0.849 1.125 -1.706 0.134 RESID 206 (G): -3.005 ----- -3.050 -0.536 ----- -0.992 RESID 207 (P): ----- ----- 0.498 -0.907 -1.161 ----- RESID 208 (G): 2.987 ----- 0.974 0.464 ----- 0.367 RESID 209 (A): -1.569 ----- 0.574 -0.473 -0.708 -0.778 RESID 210 (T): -0.234 ----- -0.040 -0.927 0.246 0.771 RESID 211 (L): -0.533 ----- 0.735 -0.702 -1.831 0.019 RESID 212 (E): -0.793 ----- 0.559 0.150 -0.966 -0.342 RESID 213 (E): 1.415 ----- 0.929 -0.291 -0.817 0.064 RESID 214 (M): 1.295 ----- -0.896 0.019 -0.483 0.003 RESID 215 (M): -2.019 ----- 1.587 0.326 -0.186 0.253 RESID 216 (T): 1.379 ----- -0.278 -0.526 -0.418 0.209 RESID 217 (A): -1.239 ----- 1.108 -0.083 -0.452 -0.211 RESID 218 (C): -3.796 ----- 1.194 1.470 -0.380 -0.438 RESID 219 (Q): -0.202 ----- 0.226 0.977 -0.931 -0.006 RESID 220 (G): -3.866 ----- 0.614 -0.593 ----- -0.063 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 196 Average Difference: 0.058 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 206 Average Difference: -0.083 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 214 Average Difference: 0.290 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 196 Average Difference: 0.905 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 196 Average Difference: 0.012 +/- 0.429 ppm ############################################################################ For conformer 95: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.122 4.669 RESID 2 (I): C 175.063 175.063 174.711 0.352 RESID 2 (I): CA 60.065 60.065 59.797 0.268 RESID 2 (I): CB 36.867 36.867 41.195 -4.328 RESID 2 (I): H 8.831 8.831 8.025 0.806 RESID 3 (V): N 123.354 123.354 123.736 -0.382 RESID 3 (V): C 173.617 173.617 173.929 -0.312 RESID 3 (V): CA 58.823 58.823 60.768 -1.945 RESID 3 (V): CB 34.329 34.329 36.464 -2.135 RESID 3 (V): H 8.860 8.860 8.957 -0.097 RESID 4 (Q): N 122.481 122.481 121.769 0.712 RESID 4 (Q): C 176.888 176.888 175.878 1.010 RESID 4 (Q): CA 54.550 54.550 54.394 0.156 RESID 4 (Q): CB 29.830 29.830 30.657 -0.827 RESID 4 (Q): H 8.296 8.296 8.552 -0.256 RESID 5 (N): N 124.947 124.947 123.979 0.968 RESID 5 (N): C 177.119 177.119 177.076 0.043 RESID 5 (N): CA 50.735 50.735 54.149 -3.414 RESID 5 (N): CB 38.044 38.044 38.944 -0.900 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 122.032 -2.849 RESID 6 (L): C 178.117 178.117 176.837 1.280 RESID 6 (L): CA 56.988 56.988 57.245 -0.257 RESID 6 (L): CB 40.486 40.486 41.912 -1.426 RESID 6 (L): H 8.105 8.105 8.549 -0.444 RESID 7 (Q): N 116.388 116.388 117.978 -1.590 RESID 7 (Q): C 176.227 176.227 176.275 -0.048 RESID 7 (Q): CA 55.791 55.791 55.582 0.209 RESID 7 (Q): CB 27.704 27.704 28.351 -0.647 RESID 7 (Q): H 7.501 7.501 7.950 -0.449 RESID 8 (G): N 108.183 108.183 107.562 0.621 RESID 8 (G): C 174.173 174.173 173.920 0.253 RESID 8 (G): CA 45.064 45.064 45.125 -0.061 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.477 1.010 RESID 9 (Q): C 175.131 175.131 175.445 -0.314 RESID 9 (Q): CA 53.886 53.886 55.083 -1.197 RESID 9 (Q): CB 28.735 28.735 29.404 -0.669 RESID 9 (Q): H 7.851 7.851 8.034 -0.183 RESID 10 (M): N 121.210 121.210 122.667 -1.457 RESID 10 (M): C 175.932 175.932 175.998 -0.066 RESID 10 (M): CA 53.785 53.785 54.213 -0.428 RESID 10 (M): CB 30.347 30.347 30.914 -0.567 RESID 10 (M): H 8.400 8.400 8.609 -0.209 RESID 11 (V): N 120.416 120.416 123.789 -3.373 RESID 11 (V): C 174.205 174.205 174.220 -0.015 RESID 11 (V): CA 59.235 59.235 58.965 0.270 RESID 11 (V): CB 34.596 34.596 36.263 -1.667 RESID 11 (V): H 9.040 9.040 8.984 0.056 RESID 12 (H): N 121.909 121.909 123.415 -1.506 RESID 12 (H): CA 56.870 56.870 55.513 1.357 RESID 12 (H): CB 31.668 31.668 30.760 0.908 RESID 12 (H): H 8.642 8.642 8.463 0.179 RESID 13 (Q): N 126.082 126.082 127.008 -0.926 RESID 13 (Q): C 173.720 173.720 173.536 0.184 RESID 13 (Q): CA 53.626 53.626 53.858 -0.232 RESID 13 (Q): CB 31.475 31.475 30.815 0.660 RESID 13 (Q): H 7.896 7.896 7.832 0.064 RESID 14 (A): N 125.781 125.781 128.176 -2.395 RESID 14 (A): C 178.131 178.131 177.937 0.194 RESID 14 (A): CA 51.739 51.739 52.343 -0.604 RESID 14 (A): CB 18.009 18.009 19.525 -1.516 RESID 14 (A): H 8.247 8.247 8.130 0.117 RESID 15 (I): N 121.877 121.877 122.230 -0.353 RESID 15 (I): C 174.650 174.650 176.528 -1.878 RESID 15 (I): CA 61.603 61.603 61.887 -0.284 RESID 15 (I): CB 37.613 37.613 38.288 -0.675 RESID 15 (I): H 8.202 8.202 8.488 -0.286 RESID 16 (S): N 123.697 123.697 122.498 1.199 RESID 16 (S): C 174.298 174.298 174.309 -0.011 RESID 16 (S): CA 55.836 55.836 56.705 -0.869 RESID 16 (S): CB 63.057 63.057 64.236 -1.179 RESID 16 (S): H 8.384 8.384 8.412 -0.028 RESID 17 (P): C 178.827 178.827 178.094 0.733 RESID 17 (P): CA 64.869 64.869 65.121 -0.251 RESID 17 (P): CB 31.142 31.142 31.837 -0.695 RESID 18 (R): N 116.504 116.504 116.626 -0.122 RESID 18 (R): C 179.351 179.351 178.469 0.882 RESID 18 (R): CA 58.833 58.833 59.871 -1.038 RESID 18 (R): CB 28.926 28.926 30.084 -1.158 RESID 18 (R): H 7.897 7.897 7.637 0.260 RESID 19 (T): N 119.908 119.908 118.618 1.290 RESID 19 (T): C 175.817 175.817 176.558 -0.741 RESID 19 (T): CA 65.762 65.762 66.744 -0.982 RESID 19 (T): CB 67.762 67.762 68.511 -0.749 RESID 19 (T): H 7.618 7.618 7.370 0.248 RESID 20 (L): N 121.346 121.346 121.298 0.048 RESID 20 (L): C 178.591 178.591 178.865 -0.274 RESID 20 (L): CA 57.830 57.830 58.597 -0.767 RESID 20 (L): CB 40.426 40.426 41.695 -1.269 RESID 20 (L): H 7.956 7.956 8.414 -0.458 RESID 21 (N): N 116.331 116.331 117.599 -1.268 RESID 21 (N): C 177.526 177.526 177.632 -0.106 RESID 21 (N): CA 55.679 55.679 56.582 -0.903 RESID 21 (N): CB 37.657 37.657 38.205 -0.548 RESID 21 (N): H 8.517 8.517 8.335 0.182 RESID 22 (A): N 122.526 122.526 123.746 -1.220 RESID 22 (A): CA 54.428 54.428 55.116 -0.688 RESID 22 (A): CB 17.409 17.409 18.127 -0.717 RESID 22 (A): H 7.702 7.702 8.038 -0.336 RESID 23 (W): C 175.906 175.906 177.681 -1.775 RESID 23 (W): CA 58.122 58.122 60.215 -2.094 RESID 23 (W): CB 29.341 29.341 29.844 -0.503 RESID 24 (V): N 118.480 118.480 118.356 0.124 RESID 24 (V): C 178.306 178.306 177.872 0.434 RESID 24 (V): CA 66.097 66.097 66.078 0.019 RESID 24 (V): CB 30.675 30.675 31.210 -0.535 RESID 24 (V): H 8.221 8.221 8.130 0.091 RESID 25 (K): N 118.035 118.035 121.486 -3.451 RESID 25 (K): C 178.704 178.704 178.642 0.062 RESID 25 (K): CA 58.386 58.386 59.419 -1.033 RESID 25 (K): CB 30.792 30.792 32.327 -1.534 RESID 25 (K): H 7.698 7.698 7.515 0.183 RESID 26 (V): C 177.469 177.469 177.816 -0.347 RESID 26 (V): CA 65.601 65.601 66.787 -1.185 RESID 27 (V): N 120.533 120.533 118.874 1.659 RESID 27 (V): C 179.017 179.017 177.749 1.268 RESID 27 (V): CA 65.302 65.302 66.126 -0.824 RESID 27 (V): CB 29.846 29.846 30.745 -0.899 RESID 27 (V): H 7.246 7.246 7.381 -0.135 RESID 28 (E): N 119.999 119.999 118.977 1.022 RESID 28 (E): C 178.548 178.548 179.170 -0.622 RESID 28 (E): CA 58.829 58.829 59.314 -0.485 RESID 28 (E): CB 28.996 28.996 29.530 -0.534 RESID 28 (E): H 8.163 8.163 7.548 0.615 RESID 29 (E): N 116.358 116.358 118.482 -2.124 RESID 29 (E): C 178.425 178.425 178.768 -0.343 RESID 29 (E): CA 58.042 58.042 58.100 -0.058 RESID 29 (E): CB 29.953 29.953 30.297 -0.344 RESID 29 (E): H 8.002 8.002 8.021 -0.019 RESID 30 (K): N 115.943 115.943 120.037 -4.094 RESID 30 (K): C 176.723 176.723 175.720 1.003 RESID 30 (K): CA 54.979 54.979 54.036 0.943 RESID 30 (K): CB 31.428 31.428 29.859 1.569 RESID 30 (K): H 8.310 8.310 8.302 0.008 RESID 31 (A): N 123.665 123.665 123.573 0.092 RESID 31 (A): C 174.015 174.015 176.999 -2.984 RESID 31 (A): CA 52.642 52.642 54.617 -1.975 RESID 31 (A): CB 16.588 16.588 18.231 -1.643 RESID 31 (A): H 7.781 7.781 7.337 0.444 RESID 32 (F): N 113.862 113.862 113.664 0.198 RESID 32 (F): C 174.661 174.661 174.222 0.439 RESID 32 (F): CA 57.609 57.609 54.639 2.970 RESID 32 (F): CB 36.578 36.578 37.833 -1.255 RESID 32 (F): H 7.179 7.179 7.195 -0.016 RESID 33 (S): N 114.864 114.864 120.019 -5.155 RESID 33 (S): C 173.330 173.330 174.498 -1.168 RESID 33 (S): CA 56.575 56.575 56.911 -0.336 RESID 33 (S): CB 62.710 62.710 62.468 0.242 RESID 33 (S): H 7.105 7.105 7.427 -0.322 RESID 34 (P): C 178.587 178.587 178.417 0.170 RESID 34 (P): CA 65.758 65.758 65.418 0.340 RESID 34 (P): CB 30.853 30.853 31.855 -1.002 RESID 35 (E): N 116.240 116.240 116.929 -0.689 RESID 35 (E): C 177.344 177.344 178.786 -1.442 RESID 35 (E): CA 58.325 58.325 59.041 -0.716 RESID 35 (E): CB 28.896 28.896 28.689 0.207 RESID 35 (E): H 8.506 8.506 8.786 -0.280 RESID 36 (V): N 117.206 117.206 119.755 -2.549 RESID 36 (V): C 176.812 176.812 177.988 -1.176 RESID 36 (V): CA 64.643 64.643 66.128 -1.485 RESID 36 (V): CB 30.708 30.708 31.243 -0.535 RESID 36 (V): H 8.179 8.179 8.009 0.170 RESID 37 (I): N 119.576 119.576 120.522 -0.946 RESID 37 (I): C 175.364 175.364 174.958 0.406 RESID 37 (I): CA 67.294 67.294 67.253 0.041 RESID 37 (I): CB 34.031 34.031 35.465 -1.434 RESID 37 (I): H 7.438 7.438 7.520 -0.082 RESID 38 (P): C 180.208 180.208 178.789 1.419 RESID 38 (P): CA 64.991 64.991 66.067 -1.075 RESID 38 (P): CB 29.647 29.647 31.419 -1.772 RESID 39 (M): N 116.413 116.413 117.826 -1.413 RESID 39 (M): C 177.328 177.328 178.074 -0.746 RESID 39 (M): CA 57.774 57.774 57.875 -0.101 RESID 39 (M): CB 31.107 31.107 32.350 -1.243 RESID 39 (M): H 7.024 7.024 7.578 -0.554 RESID 40 (F): N 120.989 120.989 120.244 0.745 RESID 40 (F): C 178.739 178.739 177.256 1.483 RESID 40 (F): CA 61.458 61.458 61.542 -0.084 RESID 40 (F): CB 37.571 37.571 38.711 -1.140 RESID 40 (F): H 8.736 8.736 8.904 -0.168 RESID 41 (S): N 114.834 114.834 114.602 0.232 RESID 41 (S): C 175.784 175.784 175.439 0.345 RESID 41 (S): CA 61.979 61.979 60.832 1.147 RESID 41 (S): H 8.329 8.329 7.991 0.338 RESID 42 (A): N 122.458 122.458 122.730 -0.272 RESID 42 (A): C 180.324 180.324 180.217 0.107 RESID 42 (A): CA 54.372 54.372 54.645 -0.272 RESID 42 (A): CB 17.418 17.418 18.878 -1.460 RESID 42 (A): H 7.710 7.710 7.429 0.281 RESID 44 (S): N 109.668 109.668 109.429 0.239 RESID 44 (S): C 174.789 174.789 174.261 0.528 RESID 44 (S): CA 57.032 57.032 57.052 -0.020 RESID 44 (S): CB 62.801 62.801 63.006 -0.205 RESID 44 (S): H 7.079 7.079 7.290 -0.210 RESID 45 (E): N 125.622 125.622 123.632 1.990 RESID 45 (E): C 178.227 178.227 177.672 0.555 RESID 45 (E): CA 57.752 57.752 57.543 0.209 RESID 45 (E): CB 28.288 28.288 29.542 -1.254 RESID 45 (E): H 7.015 7.015 7.189 -0.174 RESID 46 (G): N 115.828 115.828 112.230 3.598 RESID 46 (G): C 174.318 174.318 173.769 0.549 RESID 46 (G): CA 45.438 45.438 45.270 0.168 RESID 46 (G): H 9.212 9.212 8.569 0.643 RESID 47 (A): N 120.284 120.284 124.901 -4.617 RESID 47 (A): C 178.457 178.457 177.293 1.164 RESID 47 (A): CA 52.699 52.699 52.032 0.667 RESID 47 (A): CB 19.291 19.291 19.430 -0.139 RESID 47 (A): H 7.416 7.416 7.508 -0.092 RESID 48 (T): N 109.449 109.449 115.972 -6.523 RESID 48 (T): C 174.625 174.625 174.724 -0.099 RESID 48 (T): CA 59.499 59.499 60.308 -0.809 RESID 48 (T): CB 68.913 68.913 68.451 0.462 RESID 48 (T): H 8.718 8.718 8.035 0.683 RESID 49 (P): C 176.943 176.943 178.463 -1.520 RESID 49 (P): CA 66.751 66.751 66.347 0.404 RESID 49 (P): CB 29.736 29.736 31.621 -1.885 RESID 50 (Q): N 116.424 116.424 117.460 -1.036 RESID 50 (Q): C 178.919 178.919 177.855 1.064 RESID 50 (Q): CA 59.693 59.693 59.119 0.574 RESID 50 (Q): CB 28.084 28.084 28.018 0.066 RESID 50 (Q): H 8.342 8.342 7.907 0.435 RESID 51 (D): N 120.826 120.826 120.806 0.020 RESID 51 (D): C 178.224 178.224 179.031 -0.807 RESID 51 (D): CA 57.228 57.228 57.298 -0.070 RESID 51 (D): CB 40.617 40.617 40.454 0.163 RESID 51 (D): H 7.919 7.919 7.680 0.239 RESID 52 (L): N 120.317 120.317 120.046 0.271 RESID 52 (L): C 178.982 178.982 179.090 -0.108 RESID 52 (L): CA 57.690 57.690 57.988 -0.298 RESID 52 (L): CB 39.442 39.442 41.756 -2.314 RESID 52 (L): H 8.039 8.039 8.349 -0.310 RESID 53 (N): N 118.163 118.163 117.439 0.724 RESID 53 (N): C 178.149 178.149 177.600 0.549 RESID 53 (N): CA 56.040 56.040 56.187 -0.147 RESID 53 (N): CB 36.716 36.716 38.463 -1.747 RESID 53 (N): H 8.595 8.595 8.372 0.223 RESID 54 (T): N 120.183 120.183 118.018 2.165 RESID 54 (T): C 177.093 177.093 176.876 0.217 RESID 54 (T): CA 66.747 66.747 66.818 -0.071 RESID 54 (T): CB 67.605 67.605 68.787 -1.182 RESID 54 (T): H 8.362 8.362 7.999 0.363 RESID 55 (M): N 120.374 120.374 120.262 0.112 RESID 55 (M): C 179.477 179.477 179.392 0.085 RESID 55 (M): CA 59.922 59.922 59.569 0.353 RESID 55 (M): CB 32.091 32.091 32.557 -0.466 RESID 55 (M): H 7.905 7.905 7.989 -0.084 RESID 56 (L): N 121.034 121.034 120.984 0.050 RESID 56 (L): C 178.977 178.977 179.080 -0.103 RESID 56 (L): CA 57.690 57.690 58.159 -0.469 RESID 56 (L): CB 40.223 40.223 41.426 -1.203 RESID 56 (L): H 8.525 8.525 8.062 0.463 RESID 57 (N): N 116.447 116.447 117.482 -1.035 RESID 57 (N): C 177.102 177.102 177.314 -0.212 RESID 57 (N): CA 54.773 54.773 56.332 -1.559 RESID 57 (N): CB 37.490 37.490 38.650 -1.159 RESID 57 (N): H 8.375 8.375 8.556 -0.181 RESID 58 (T): N 111.724 111.724 115.007 -3.283 RESID 58 (T): C 174.958 174.958 175.916 -0.958 RESID 58 (T): CA 63.653 63.653 65.271 -1.618 RESID 58 (T): CB 68.986 68.986 69.131 -0.145 RESID 58 (T): H 7.483 7.483 7.822 -0.339 RESID 59 (V): N 120.153 120.153 115.086 5.067 RESID 59 (V): C 175.994 175.994 176.972 -0.978 RESID 59 (V): CA 62.564 62.564 60.490 2.074 RESID 59 (V): CB 30.523 30.523 31.771 -1.248 RESID 59 (V): H 7.307 7.307 7.494 -0.187 RESID 60 (G): N 113.309 113.309 110.663 2.646 RESID 60 (G): C 174.472 174.472 175.314 -0.842 RESID 60 (G): CA 44.892 44.892 47.249 -2.357 RESID 60 (G): H 8.197 8.197 7.548 0.649 RESID 61 (G): N 108.981 108.981 108.462 0.519 RESID 61 (G): C 173.931 173.931 175.416 -1.485 RESID 61 (G): CA 44.938 44.938 46.027 -1.089 RESID 61 (G): H 8.205 8.205 8.378 -0.173 RESID 62 (H): N 119.423 119.423 122.305 -2.882 RESID 62 (H): CA 55.375 55.375 56.067 -0.692 RESID 62 (H): CB 28.338 28.338 27.901 0.437 RESID 62 (H): H 8.249 8.249 7.801 0.448 RESID 63 (Q): N 120.112 120.112 125.002 -4.890 RESID 63 (Q): C 178.619 178.619 177.565 1.054 RESID 63 (Q): CA 60.016 60.016 59.651 0.365 RESID 63 (Q): CB 27.470 27.470 28.978 -1.508 RESID 63 (Q): H 8.312 8.312 7.937 0.375 RESID 64 (A): N 122.070 122.070 122.027 0.043 RESID 64 (A): C 180.645 180.645 179.323 1.322 RESID 64 (A): CA 54.363 54.363 54.957 -0.594 RESID 64 (A): CB 16.830 16.830 17.999 -1.169 RESID 64 (A): H 8.646 8.646 8.498 0.148 RESID 65 (A): N 122.101 122.101 121.895 0.206 RESID 65 (A): C 179.165 179.165 179.236 -0.071 RESID 65 (A): CA 54.323 54.323 54.925 -0.602 RESID 65 (A): CB 17.403 17.403 18.460 -1.057 RESID 65 (A): H 7.938 7.938 8.264 -0.326 RESID 66 (M): N 115.922 115.922 118.970 -3.048 RESID 66 (M): C 179.437 179.437 178.045 1.392 RESID 66 (M): CA 56.210 56.210 58.983 -2.773 RESID 66 (M): CB 29.680 29.680 32.561 -2.881 RESID 66 (M): H 8.328 8.328 8.486 -0.158 RESID 67 (Q): N 120.598 120.598 119.610 0.988 RESID 67 (Q): C 178.374 178.374 178.454 -0.080 RESID 67 (Q): CA 58.420 58.420 59.144 -0.724 RESID 67 (Q): CB 26.882 26.882 28.673 -1.791 RESID 67 (Q): H 8.174 8.174 8.153 0.021 RESID 68 (M): N 119.693 119.693 118.696 0.997 RESID 68 (M): C 179.669 179.669 178.939 0.730 RESID 68 (M): CA 58.406 58.406 57.689 0.717 RESID 68 (M): CB 31.717 31.717 31.880 -0.163 RESID 68 (M): H 7.557 7.557 7.747 -0.190 RESID 69 (L): N 123.248 123.248 120.062 3.186 RESID 69 (L): C 178.454 178.454 178.930 -0.476 RESID 69 (L): CA 58.521 58.521 58.019 0.502 RESID 69 (L): CB 40.712 40.712 41.155 -0.443 RESID 69 (L): H 8.287 8.287 8.485 -0.198 RESID 70 (K): N 119.528 119.528 120.233 -0.705 RESID 70 (K): C 178.891 178.891 178.732 0.159 RESID 70 (K): CA 59.369 59.369 60.222 -0.854 RESID 70 (K): CB 30.800 30.800 32.260 -1.460 RESID 70 (K): H 8.306 8.306 8.355 -0.049 RESID 71 (E): N 119.059 119.059 117.739 1.320 RESID 71 (E): C 179.464 179.464 179.312 0.152 RESID 71 (E): CA 59.103 59.103 59.354 -0.251 RESID 71 (E): CB 28.395 28.395 29.319 -0.924 RESID 71 (E): H 8.163 8.163 7.935 0.228 RESID 72 (T): N 117.976 117.976 117.650 0.326 RESID 72 (T): C 175.916 175.916 176.437 -0.521 RESID 72 (T): CA 66.907 66.907 67.289 -0.382 RESID 72 (T): CB 68.163 68.163 68.760 -0.597 RESID 72 (T): H 7.794 7.794 7.736 0.058 RESID 73 (I): N 122.293 122.293 121.868 0.425 RESID 73 (I): C 176.844 176.844 177.544 -0.700 RESID 73 (I): CA 65.347 65.347 65.579 -0.232 RESID 73 (I): CB 37.020 37.020 37.935 -0.915 RESID 73 (I): H 8.260 8.260 8.510 -0.250 RESID 74 (N): N 116.956 116.956 117.657 -0.701 RESID 74 (N): C 178.642 178.642 177.451 1.191 RESID 74 (N): CA 55.588 55.588 56.555 -0.967 RESID 74 (N): CB 37.023 37.023 38.352 -1.329 RESID 74 (N): H 8.165 8.165 8.531 -0.366 RESID 75 (E): N 122.128 122.128 120.271 1.857 RESID 75 (E): C 179.549 179.549 178.658 0.891 RESID 75 (E): CA 58.896 58.896 59.288 -0.392 RESID 75 (E): CB 28.408 28.408 29.409 -1.001 RESID 75 (E): H 7.915 7.915 7.865 0.050 RESID 76 (E): N 120.857 120.857 118.692 2.165 RESID 76 (E): C 179.419 179.419 178.459 0.960 RESID 76 (E): CA 57.647 57.647 58.215 -0.568 RESID 76 (E): CB 26.078 26.078 28.260 -2.182 RESID 76 (E): H 8.090 8.090 8.097 -0.007 RESID 77 (A): N 124.318 124.318 121.286 3.032 RESID 77 (A): C 178.886 178.886 179.600 -0.714 RESID 77 (A): CA 54.437 54.437 54.869 -0.432 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.927 0.319 RESID 78 (A): N 119.667 119.667 120.611 -0.944 RESID 78 (A): C 181.374 181.374 179.618 1.756 RESID 78 (A): CA 54.261 54.261 54.770 -0.509 RESID 78 (A): CB 16.777 16.777 18.286 -1.509 RESID 78 (A): H 7.439 7.439 7.615 -0.176 RESID 79 (E): N 121.472 121.472 118.634 2.838 RESID 79 (E): C 178.435 178.435 178.529 -0.094 RESID 79 (E): CA 58.099 58.099 58.809 -0.710 RESID 79 (E): CB 28.086 28.086 29.367 -1.281 RESID 79 (E): H 7.696 7.696 7.691 0.005 RESID 80 (W): N 121.572 121.572 122.950 -1.378 RESID 80 (W): C 179.617 179.617 177.835 1.782 RESID 80 (W): CA 61.361 61.361 60.791 0.570 RESID 80 (W): CB 28.839 28.839 29.566 -0.727 RESID 80 (W): H 8.413 8.413 8.853 -0.440 RESID 81 (D): N 120.002 120.002 119.608 0.394 RESID 81 (D): C 178.558 178.558 178.103 0.455 RESID 81 (D): CA 57.136 57.136 56.797 0.339 RESID 81 (D): CB 38.951 38.951 40.491 -1.540 RESID 81 (D): H 8.161 8.161 8.198 -0.037 RESID 82 (R): N 121.010 121.010 119.033 1.977 RESID 82 (R): C 178.218 178.218 178.401 -0.183 RESID 82 (R): CA 58.773 58.773 58.083 0.690 RESID 82 (R): CB 29.605 29.605 29.929 -0.324 RESID 82 (R): H 7.766 7.766 7.348 0.418 RESID 83 (L): N 117.107 117.107 117.002 0.105 RESID 83 (L): C 176.303 176.303 176.708 -0.405 RESID 83 (L): CA 54.728 54.728 56.450 -1.722 RESID 83 (L): CB 41.570 41.570 42.497 -0.927 RESID 83 (L): H 7.525 7.525 7.693 -0.168 RESID 84 (H): N 117.358 117.358 115.674 1.684 RESID 84 (H): CA 52.667 52.667 52.684 -0.018 RESID 84 (H): CB 26.492 26.492 28.657 -2.165 RESID 84 (H): H 7.603 7.603 7.673 -0.070 RESID 85 (P): C 177.121 177.121 176.665 0.456 RESID 85 (P): CA 62.693 62.693 62.433 0.260 RESID 85 (P): CB 30.970 30.970 32.236 -1.266 RESID 86 (V): N 121.059 121.059 120.124 0.935 RESID 86 (V): C 176.303 176.303 175.449 0.854 RESID 86 (V): CA 61.702 61.702 62.584 -0.882 RESID 86 (V): CB 31.957 31.957 32.141 -0.184 RESID 86 (V): H 8.126 8.126 8.261 -0.135 RESID 87 (H): N 125.415 125.415 125.658 -0.243 RESID 87 (H): CA 55.425 55.425 55.535 -0.110 RESID 87 (H): CB 29.192 29.192 30.924 -1.732 RESID 87 (H): H 8.746 8.746 8.472 0.274 RESID 88 (A): N 127.648 127.648 128.233 -0.585 RESID 88 (A): C 177.480 177.480 177.888 -0.408 RESID 88 (A): CA 51.855 51.855 52.542 -0.687 RESID 88 (A): CB 18.400 18.400 19.471 -1.071 RESID 88 (A): H 8.377 8.377 8.472 -0.095 RESID 89 (G): N 109.302 109.302 108.954 0.348 RESID 89 (G): C 171.236 171.236 172.931 -1.695 RESID 89 (G): CA 43.948 43.948 44.063 -0.115 RESID 89 (G): H 7.929 7.929 8.195 -0.266 RESID 90 (P): C 176.953 176.953 176.189 0.764 RESID 90 (P): CA 62.511 62.511 62.592 -0.081 RESID 90 (P): CB 31.228 31.228 32.480 -1.252 RESID 91 (I): N 122.181 122.181 122.102 0.079 RESID 91 (I): C 175.776 175.776 176.133 -0.357 RESID 91 (I): CA 59.711 59.711 59.758 -0.047 RESID 91 (I): CB 37.679 37.679 37.875 -0.196 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.624 0.122 RESID 92 (A): C 175.049 175.049 176.945 -1.896 RESID 92 (A): CA 50.054 50.054 50.919 -0.865 RESID 92 (A): CB 17.059 17.059 18.503 -1.444 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.182 0.983 RESID 93 (P): CA 63.580 63.580 64.453 -0.873 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.633 8.642 RESID 94 (G): C 174.269 174.269 174.114 0.155 RESID 94 (G): CA 44.895 44.895 44.954 -0.059 RESID 94 (G): H 8.610 8.610 8.107 0.503 RESID 95 (Q): N 120.052 120.052 118.612 1.440 RESID 95 (Q): C 175.195 175.195 175.137 0.058 RESID 95 (Q): CA 54.175 54.175 54.311 -0.136 RESID 95 (Q): CB 28.925 28.925 31.448 -2.523 RESID 95 (Q): H 7.785 7.785 7.878 -0.093 RESID 96 (M): N 121.572 121.572 120.278 1.294 RESID 96 (M): C 176.072 176.072 175.455 0.617 RESID 96 (M): CA 54.297 54.297 54.238 0.059 RESID 96 (M): CB 33.491 33.491 35.174 -1.683 RESID 96 (M): H 8.414 8.414 8.412 0.002 RESID 97 (R): N 123.907 123.907 126.869 -2.962 RESID 97 (R): C 174.875 174.875 175.855 -0.980 RESID 97 (R): CA 54.851 54.851 56.572 -1.721 RESID 97 (R): CB 29.102 29.102 31.464 -2.362 RESID 97 (R): H 8.664 8.664 8.595 0.069 RESID 98 (E): N 123.482 123.482 125.042 -1.560 RESID 98 (E): C 174.698 174.698 175.185 -0.487 RESID 98 (E): CA 53.830 53.830 54.862 -1.032 RESID 98 (E): CB 28.870 28.870 29.766 -0.896 RESID 98 (E): H 8.642 8.642 8.740 -0.098 RESID 99 (P): C 177.311 177.311 176.484 0.827 RESID 99 (P): CA 62.255 62.255 62.053 0.202 RESID 100 (R): N 122.208 122.208 120.412 1.796 RESID 100 (R): C 178.541 178.541 178.487 0.054 RESID 100 (R): CA 52.801 52.801 55.231 -2.430 RESID 100 (R): CB 29.642 29.642 31.936 -2.294 RESID 100 (R): H 9.697 9.697 8.741 0.956 RESID 101 (G): N 117.170 117.170 109.211 7.959 RESID 101 (G): C 176.082 176.082 176.070 0.012 RESID 101 (G): CA 48.020 48.020 47.358 0.661 RESID 101 (G): H 11.573 11.573 9.284 2.289 RESID 102 (S): N 115.094 115.094 115.562 -0.468 RESID 102 (S): C 176.937 176.937 175.815 1.122 RESID 102 (S): CA 60.434 60.434 61.145 -0.711 RESID 102 (S): CB 61.273 61.273 62.277 -1.004 RESID 102 (S): H 9.196 9.196 8.427 0.769 RESID 103 (D): N 123.328 123.328 123.784 -0.456 RESID 103 (D): C 179.792 179.792 178.055 1.737 RESID 103 (D): CA 56.436 56.436 57.026 -0.590 RESID 103 (D): CB 40.620 40.620 40.368 0.252 RESID 103 (D): H 7.310 7.310 7.340 -0.030 RESID 104 (I): N 126.102 126.102 119.009 7.093 RESID 104 (I): C 172.720 172.720 176.502 -3.782 RESID 104 (I): CA 65.307 65.307 63.981 1.326 RESID 104 (I): CB 35.733 35.733 37.408 -1.675 RESID 104 (I): H 7.372 7.372 7.413 -0.041 RESID 105 (A): N 112.554 112.554 118.230 -5.676 RESID 105 (A): C 177.247 177.247 177.566 -0.319 RESID 105 (A): CA 50.100 50.100 51.621 -1.521 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.534 -0.630 RESID 106 (G): N 102.538 102.538 106.873 -4.335 RESID 106 (G): C 173.806 173.806 175.572 -1.766 RESID 106 (G): CA 44.927 44.927 45.739 -0.812 RESID 106 (G): H 6.898 6.898 7.263 -0.365 RESID 107 (T): N 113.544 113.544 114.902 -1.358 RESID 107 (T): C 177.016 177.016 175.794 1.222 RESID 107 (T): CA 63.516 63.516 64.989 -1.473 RESID 107 (T): CB 68.163 68.163 68.907 -0.744 RESID 107 (T): H 8.163 8.163 7.925 0.238 RESID 108 (T): N 106.573 106.573 111.980 -5.407 RESID 108 (T): C 173.268 173.268 173.982 -0.714 RESID 108 (T): CA 60.605 60.605 61.761 -1.155 RESID 108 (T): CB 68.841 68.841 69.756 -0.915 RESID 108 (T): H 7.075 7.075 7.591 -0.516 RESID 109 (S): N 112.536 112.536 116.135 -3.599 RESID 109 (S): C 174.094 174.094 173.161 0.933 RESID 109 (S): CA 53.701 53.701 57.276 -3.575 RESID 109 (S): CB 65.895 65.895 64.690 1.205 RESID 109 (S): H 7.060 7.060 7.914 -0.854 RESID 110 (T): N 113.004 113.004 116.797 -3.793 RESID 110 (T): C 175.876 175.876 175.440 0.436 RESID 110 (T): CA 59.162 59.162 61.674 -2.512 RESID 110 (T): CB 70.769 70.769 70.246 0.522 RESID 110 (T): H 8.787 8.787 8.326 0.461 RESID 111 (L): N 122.967 122.967 125.237 -2.270 RESID 111 (L): C 178.174 178.174 178.205 -0.031 RESID 111 (L): CA 56.860 56.860 58.103 -1.243 RESID 111 (L): CB 39.984 39.984 41.535 -1.551 RESID 111 (L): H 8.741 8.741 8.628 0.113 RESID 112 (Q): N 116.024 116.024 117.947 -1.923 RESID 112 (Q): C 179.694 179.694 178.189 1.505 RESID 112 (Q): CA 59.104 59.104 59.191 -0.086 RESID 112 (Q): CB 26.831 26.831 27.221 -0.390 RESID 112 (Q): H 8.081 8.081 8.779 -0.698 RESID 113 (E): N 121.141 121.141 118.616 2.525 RESID 113 (E): C 177.759 177.759 179.021 -1.262 RESID 113 (E): CA 58.358 58.358 59.311 -0.953 RESID 113 (E): CB 28.283 28.283 28.562 -0.279 RESID 113 (E): H 7.593 7.593 8.532 -0.939 RESID 114 (Q): N 118.198 118.198 119.638 -1.440 RESID 114 (Q): C 178.242 178.242 178.781 -0.539 RESID 114 (Q): CA 59.583 59.583 59.438 0.145 RESID 114 (Q): CB 26.944 26.944 28.886 -1.942 RESID 114 (Q): H 7.933 7.933 8.207 -0.274 RESID 115 (I): N 118.448 118.448 120.044 -1.596 RESID 115 (I): C 179.560 179.560 178.156 1.404 RESID 115 (I): CA 65.155 65.155 64.936 0.219 RESID 115 (I): CB 37.279 37.279 37.702 -0.423 RESID 115 (I): H 8.568 8.568 8.617 -0.049 RESID 116 (G): N 111.302 111.302 107.981 3.321 RESID 116 (G): C 176.050 176.050 176.778 -0.728 RESID 116 (G): CA 46.771 46.771 46.909 -0.138 RESID 116 (G): H 8.091 8.091 8.207 -0.116 RESID 117 (W): N 121.876 121.876 123.415 -1.539 RESID 117 (W): C 178.942 178.942 178.249 0.693 RESID 117 (W): CA 61.621 61.621 59.666 1.955 RESID 117 (W): CB 26.857 26.857 29.300 -2.443 RESID 117 (W): H 8.199 8.199 8.035 0.164 RESID 118 (M): N 116.528 116.528 117.698 -1.170 RESID 118 (M): C 177.384 177.384 177.265 0.119 RESID 118 (M): CA 59.275 59.275 58.864 0.411 RESID 118 (M): CB 33.959 33.959 33.030 0.929 RESID 118 (M): H 8.442 8.442 8.349 0.093 RESID 119 (T): N 105.036 105.036 109.307 -4.271 RESID 119 (T): C 173.698 173.698 174.458 -0.760 RESID 119 (T): CA 60.667 60.667 61.462 -0.795 RESID 119 (T): CB 69.513 69.513 69.634 -0.121 RESID 119 (T): H 7.840 7.840 7.842 -0.002 RESID 120 (H): N 123.828 123.828 123.704 0.124 RESID 120 (H): CA 56.865 56.865 57.201 -0.336 RESID 120 (H): CB 28.064 28.064 31.159 -3.095 RESID 120 (H): H 7.160 7.160 7.746 -0.586 RESID 121 (N): N 119.862 119.862 120.686 -0.824 RESID 121 (N): C 172.676 172.676 174.041 -1.365 RESID 121 (N): CA 48.832 48.832 51.373 -2.541 RESID 121 (N): CB 39.097 39.097 38.452 0.645 RESID 121 (N): H 7.310 7.310 8.206 -0.896 RESID 123 (P): C 177.534 177.534 176.223 1.311 RESID 123 (P): CA 63.741 63.741 63.170 0.571 RESID 123 (P): CB 31.775 31.775 32.214 -0.439 RESID 124 (I): N 122.925 122.925 122.368 0.557 RESID 124 (I): C 176.283 176.283 174.698 1.585 RESID 124 (I): CA 58.730 58.730 57.977 0.753 RESID 124 (I): CB 37.233 37.233 38.340 -1.107 RESID 124 (I): H 8.174 8.174 8.548 -0.374 RESID 125 (P): C 176.868 176.868 176.960 -0.092 RESID 125 (P): CA 62.385 62.385 62.000 0.385 RESID 125 (P): CB 27.782 27.782 30.043 -2.261 RESID 126 (V): N 116.272 116.272 119.106 -2.834 RESID 126 (V): C 176.584 176.584 177.223 -0.639 RESID 126 (V): CA 65.369 65.369 65.536 -0.167 RESID 126 (V): CB 29.835 29.835 30.651 -0.816 RESID 126 (V): H 8.968 8.968 8.042 0.926 RESID 127 (G): N 106.453 106.453 108.312 -1.859 RESID 127 (G): C 174.703 174.703 175.641 -0.938 RESID 127 (G): CA 46.759 46.759 47.252 -0.493 RESID 127 (G): H 7.649 7.649 8.357 -0.708 RESID 128 (E): N 121.659 121.659 122.048 -0.389 RESID 128 (E): C 179.564 179.564 178.803 0.761 RESID 128 (E): CA 57.803 57.803 58.981 -1.178 RESID 128 (E): CB 28.427 28.427 29.483 -1.056 RESID 128 (E): H 7.491 7.491 7.578 -0.087 RESID 129 (I): N 121.519 121.519 120.112 1.407 RESID 129 (I): C 176.160 176.160 177.342 -1.182 RESID 129 (I): CA 64.796 64.796 64.988 -0.192 RESID 129 (I): CB 37.048 37.048 37.617 -0.569 RESID 129 (I): H 7.994 7.994 7.948 0.046 RESID 130 (Y): N 117.160 117.160 119.497 -2.337 RESID 130 (Y): C 178.253 178.253 177.105 1.148 RESID 130 (Y): CA 55.169 55.169 59.873 -4.704 RESID 130 (Y): CB 35.832 35.832 37.811 -1.979 RESID 130 (Y): H 7.161 7.161 7.655 -0.494 RESID 131 (K): N 116.788 116.788 119.500 -2.712 RESID 131 (K): C 177.725 177.725 178.598 -0.873 RESID 131 (K): CA 59.987 59.987 59.788 0.198 RESID 131 (K): CB 31.065 31.065 32.161 -1.096 RESID 131 (K): H 7.892 7.892 7.826 0.066 RESID 132 (R): N 118.026 118.026 119.685 -1.659 RESID 132 (R): C 179.174 179.174 178.794 0.380 RESID 132 (R): CA 59.443 59.443 59.623 -0.180 RESID 132 (R): CB 28.352 28.352 30.041 -1.689 RESID 132 (R): H 7.443 7.443 7.779 -0.336 RESID 133 (W): N 122.221 122.221 118.565 3.656 RESID 133 (W): C 178.412 178.412 178.930 -0.518 RESID 133 (W): CA 57.964 57.964 58.915 -0.951 RESID 133 (W): CB 28.473 28.473 28.597 -0.124 RESID 133 (W): H 7.838 7.838 7.558 0.280 RESID 134 (I): N 119.651 119.651 119.994 -0.343 RESID 134 (I): C 178.206 178.206 178.271 -0.065 RESID 134 (I): CA 64.967 64.967 65.794 -0.827 RESID 134 (I): CB 36.899 36.899 37.472 -0.573 RESID 134 (I): H 8.356 8.356 7.918 0.438 RESID 135 (I): N 121.563 121.563 120.024 1.539 RESID 135 (I): C 178.458 178.458 178.088 0.370 RESID 135 (I): CA 65.746 65.746 65.377 0.369 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.131 0.590 RESID 136 (L): N 122.910 122.910 120.910 2.000 RESID 136 (L): C 180.667 180.667 178.842 1.825 RESID 136 (L): CA 58.362 58.362 58.043 0.319 RESID 136 (L): CB 40.278 40.278 41.377 -1.099 RESID 136 (L): H 8.195 8.195 8.220 -0.026 RESID 137 (G): N 108.300 108.300 106.762 1.538 RESID 137 (G): C 175.559 175.559 176.140 -0.581 RESID 137 (G): CA 47.114 47.114 47.159 -0.045 RESID 137 (G): H 8.104 8.104 7.997 0.107 RESID 138 (L): N 123.101 123.101 122.552 0.549 RESID 138 (L): C 178.850 178.850 178.641 0.209 RESID 138 (L): CA 57.568 57.568 57.750 -0.182 RESID 138 (L): CB 40.986 40.986 41.585 -0.599 RESID 138 (L): H 9.333 9.333 8.330 1.003 RESID 139 (N): N 117.852 117.852 117.665 0.187 RESID 139 (N): C 177.742 177.742 177.361 0.381 RESID 139 (N): CA 56.533 56.533 56.532 0.001 RESID 139 (N): CB 38.540 38.540 38.355 0.185 RESID 139 (N): H 8.600 8.600 8.323 0.277 RESID 140 (K): N 119.693 119.693 120.544 -0.851 RESID 140 (K): C 178.941 178.941 179.065 -0.124 RESID 140 (K): CA 59.532 59.532 58.437 1.095 RESID 140 (K): CB 31.590 31.590 31.969 -0.379 RESID 140 (K): H 7.498 7.498 7.565 -0.067 RESID 141 (I): N 120.496 120.496 120.515 -0.019 RESID 141 (I): C 178.242 178.242 177.562 0.680 RESID 141 (I): CA 64.715 64.715 65.585 -0.870 RESID 141 (I): CB 37.361 37.361 38.077 -0.716 RESID 141 (I): H 7.830 7.830 7.846 -0.016 RESID 142 (V): N 118.907 118.907 120.976 -2.069 RESID 142 (V): C 178.837 178.837 177.712 1.125 RESID 142 (V): CA 65.073 65.073 66.182 -1.109 RESID 142 (V): CB 30.815 30.815 31.896 -1.081 RESID 142 (V): H 8.405 8.405 8.288 0.117 RESID 143 (R): N 118.053 118.053 116.978 1.075 RESID 143 (R): C 177.905 177.905 177.875 0.030 RESID 143 (R): CA 57.985 57.985 58.800 -0.815 RESID 143 (R): CB 29.022 29.022 30.150 -1.128 RESID 143 (R): H 7.497 7.497 8.002 -0.505 RESID 144 (M): N 117.938 117.938 117.870 0.068 RESID 144 (M): C 177.038 177.038 178.140 -1.102 RESID 144 (M): CA 57.002 57.002 57.924 -0.922 RESID 144 (M): CB 31.937 31.937 32.988 -1.051 RESID 144 (M): H 7.794 7.794 7.696 0.098 RESID 145 (Y): N 117.996 117.996 119.233 -1.237 RESID 145 (Y): C 175.823 175.823 175.604 0.219 RESID 145 (Y): CA 58.392 58.392 60.333 -1.941 RESID 145 (Y): CB 38.055 38.055 38.675 -0.620 RESID 145 (Y): H 7.957 7.957 7.946 0.011 RESID 146 (S): N 117.703 117.703 109.990 7.713 RESID 146 (S): CA 55.843 55.843 56.688 -0.845 RESID 146 (S): CB 62.819 62.819 63.919 -1.100 RESID 146 (S): H 7.816 7.816 7.614 0.202 RESID 147 (P): C 177.307 177.307 176.923 0.384 RESID 147 (P): CA 62.982 62.982 63.150 -0.168 RESID 147 (P): CB 31.105 31.105 31.953 -0.848 RESID 148 (T): N 114.189 114.189 115.923 -1.734 RESID 148 (T): C 174.384 174.384 174.674 -0.290 RESID 148 (T): CA 61.754 61.754 61.476 0.278 RESID 148 (T): CB 69.126 69.126 70.401 -1.275 RESID 148 (T): H 8.243 8.243 8.101 0.142 RESID 149 (S): N 118.039 118.039 117.377 0.662 RESID 149 (S): C 176.049 176.049 173.274 2.775 RESID 149 (S): CA 57.084 57.084 59.431 -2.347 RESID 149 (S): CB 63.773 63.773 62.973 0.800 RESID 149 (S): H 8.209 8.209 8.516 -0.307 RESID 150 (I): N 123.218 123.218 122.586 0.632 RESID 150 (I): C 175.838 175.838 175.536 0.302 RESID 150 (I): CA 61.409 61.409 62.669 -1.260 RESID 150 (I): CB 37.304 37.304 37.843 -0.539 RESID 150 (I): H 8.462 8.462 7.809 0.653 RESID 151 (L): N 120.025 120.025 123.507 -3.482 RESID 151 (L): C 177.716 177.716 176.936 0.780 RESID 151 (L): CA 56.064 56.064 57.538 -1.474 RESID 151 (L): CB 40.557 40.557 41.564 -1.007 RESID 151 (L): H 7.571 7.571 8.462 -0.891 RESID 152 (D): N 116.908 116.908 112.800 4.108 RESID 152 (D): C 175.895 175.895 175.710 0.185 RESID 152 (D): CA 53.746 53.746 53.158 0.587 RESID 152 (D): CB 41.286 41.286 40.119 1.167 RESID 152 (D): H 7.630 7.630 8.313 -0.683 RESID 153 (I): N 122.319 122.319 123.525 -1.206 RESID 153 (I): C 173.853 173.853 174.740 -0.887 RESID 153 (I): CA 59.638 59.638 60.684 -1.046 RESID 153 (I): CB 34.747 34.747 35.730 -0.983 RESID 153 (I): H 7.403 7.403 7.761 -0.358 RESID 154 (R): N 124.387 124.387 127.877 -3.490 RESID 154 (R): C 175.827 175.827 175.108 0.719 RESID 154 (R): CA 53.765 53.765 54.351 -0.586 RESID 154 (R): CB 31.680 31.680 33.360 -1.680 RESID 154 (R): H 8.139 8.139 8.052 0.087 RESID 155 (Q): N 127.249 127.249 127.247 0.002 RESID 155 (Q): C 177.138 177.138 176.055 1.083 RESID 155 (Q): CA 55.402 55.402 56.341 -0.939 RESID 155 (Q): CB 26.369 26.369 29.194 -2.825 RESID 155 (Q): H 7.672 7.672 7.691 -0.019 RESID 156 (G): N 116.938 116.938 113.506 3.432 RESID 156 (G): C 173.487 173.487 174.890 -1.403 RESID 156 (G): CA 44.636 44.636 43.337 1.299 RESID 156 (G): H 9.758 9.758 8.765 0.993 RESID 157 (P): C 177.032 177.032 177.515 -0.483 RESID 157 (P): CA 65.230 65.230 64.692 0.538 RESID 157 (P): CB 29.734 29.734 32.160 -2.426 RESID 158 (K): N 115.461 115.461 117.047 -1.586 RESID 158 (K): C 175.647 175.647 175.810 -0.163 RESID 158 (K): CA 53.583 53.583 55.261 -1.678 RESID 158 (K): CB 31.253 31.253 33.151 -1.898 RESID 158 (K): H 8.450 8.450 8.009 0.441 RESID 159 (E): N 126.095 126.095 121.494 4.601 RESID 159 (E): C 174.613 174.613 174.855 -0.242 RESID 159 (E): CA 53.043 53.043 53.701 -0.658 RESID 159 (E): CB 30.960 30.960 30.321 0.639 RESID 159 (E): H 6.953 6.953 7.571 -0.618 RESID 160 (P): C 177.565 177.565 176.961 0.604 RESID 160 (P): CA 62.981 62.981 63.219 -0.238 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 125.164 3.123 RESID 161 (F): C 176.802 176.802 176.817 -0.015 RESID 161 (F): CA 62.535 62.535 62.013 0.522 RESID 161 (F): CB 38.448 38.448 39.879 -1.431 RESID 161 (F): H 9.394 9.394 9.230 0.164 RESID 162 (R): N 116.012 116.012 117.526 -1.514 RESID 162 (R): C 177.306 177.306 178.028 -0.722 RESID 162 (R): CA 59.309 59.309 58.735 0.574 RESID 162 (R): CB 28.973 28.973 28.747 0.226 RESID 162 (R): H 8.971 8.971 8.635 0.336 RESID 163 (D): N 119.311 119.311 120.415 -1.104 RESID 163 (D): C 178.200 178.200 177.382 0.818 RESID 163 (D): CA 56.674 56.674 56.691 -0.017 RESID 163 (D): CB 39.404 39.404 40.696 -1.292 RESID 163 (D): H 6.904 6.904 7.786 -0.882 RESID 164 (Y): N 124.751 124.751 121.787 2.964 RESID 164 (Y): C 175.827 175.827 177.600 -1.773 RESID 164 (Y): CA 59.022 59.022 60.891 -1.869 RESID 164 (Y): CB 37.334 37.334 38.237 -0.903 RESID 164 (Y): H 7.530 7.530 7.604 -0.074 RESID 165 (V): N 120.451 120.451 118.874 1.577 RESID 165 (V): C 177.809 177.809 177.703 0.106 RESID 165 (V): CA 65.890 65.890 66.811 -0.921 RESID 165 (V): CB 30.516 30.516 31.099 -0.583 RESID 165 (V): H 8.199 8.199 7.980 0.219 RESID 166 (D): N 117.911 117.911 119.386 -1.475 RESID 166 (D): C 178.810 178.810 178.485 0.325 RESID 166 (D): CA 57.211 57.211 57.375 -0.164 RESID 166 (D): CB 40.419 40.419 40.615 -0.197 RESID 166 (D): H 7.436 7.436 7.749 -0.313 RESID 167 (R): N 119.417 119.417 119.759 -0.342 RESID 167 (R): C 178.956 178.956 178.519 0.437 RESID 167 (R): CA 59.500 59.500 58.891 0.609 RESID 167 (R): CB 29.748 29.748 29.795 -0.047 RESID 167 (R): H 7.846 7.846 7.887 -0.041 RESID 168 (F): N 124.802 124.802 120.749 4.053 RESID 168 (F): C 177.173 177.173 177.074 0.099 RESID 168 (F): CA 61.738 61.738 62.056 -0.318 RESID 168 (F): CB 38.397 38.397 38.765 -0.368 RESID 168 (F): H 8.937 8.937 8.548 0.389 RESID 169 (Y): N 116.773 116.773 119.523 -2.750 RESID 169 (Y): C 178.933 178.933 177.358 1.575 RESID 169 (Y): CA 62.795 62.795 61.862 0.933 RESID 169 (Y): CB 36.463 36.463 38.624 -2.161 RESID 169 (Y): H 8.588 8.588 8.715 -0.127 RESID 170 (K): N 121.137 121.137 119.741 1.396 RESID 170 (K): C 179.460 179.460 179.006 0.454 RESID 170 (K): CA 59.469 59.469 59.871 -0.402 RESID 170 (K): CB 31.416 31.416 32.312 -0.896 RESID 170 (K): H 8.188 8.188 8.365 -0.177 RESID 171 (T): N 117.164 117.164 116.405 0.759 RESID 171 (T): C 175.757 175.757 176.547 -0.790 RESID 171 (T): CA 65.985 65.985 66.541 -0.556 RESID 171 (T): CB 67.866 67.866 68.790 -0.924 RESID 171 (T): H 7.593 7.593 7.858 -0.265 RESID 172 (L): N 122.652 122.652 122.297 0.355 RESID 172 (L): C 178.272 178.272 178.051 0.221 RESID 172 (L): CA 57.093 57.093 57.598 -0.505 RESID 172 (L): CB 41.061 41.061 41.418 -0.357 RESID 172 (L): H 7.822 7.822 8.076 -0.254 RESID 173 (R): N 116.836 116.836 117.993 -1.157 RESID 173 (R): C 177.861 177.861 178.135 -0.274 RESID 173 (R): CA 57.454 57.454 57.861 -0.407 RESID 173 (R): CB 28.836 28.836 29.279 -0.443 RESID 173 (R): H 7.868 7.868 7.941 -0.073 RESID 174 (A): N 122.072 122.072 119.082 2.990 RESID 174 (A): C 178.754 178.754 177.081 1.673 RESID 174 (A): CA 53.140 53.140 52.269 0.871 RESID 174 (A): CB 17.696 17.696 19.215 -1.519 RESID 174 (A): H 7.502 7.502 7.312 0.190 RESID 175 (E): N 118.608 118.608 119.565 -0.957 RESID 175 (E): CA 56.862 56.862 55.136 1.726 RESID 175 (E): CB 29.061 29.061 30.608 -1.547 RESID 175 (E): H 7.891 7.891 7.360 0.531 RESID 176 (Q): C 176.010 176.010 174.405 1.605 RESID 176 (Q): CA 55.871 55.871 54.865 1.006 RESID 176 (Q): CB 27.612 27.612 27.371 0.241 RESID 177 (A): N 123.211 123.211 125.095 -1.884 RESID 177 (A): C 177.935 177.935 176.232 1.703 RESID 177 (A): CA 52.492 52.492 50.999 1.493 RESID 177 (A): CB 18.267 18.267 21.125 -2.858 RESID 177 (A): H 7.910 7.910 7.764 0.146 RESID 178 (S): N 114.405 114.405 114.704 -0.299 RESID 178 (S): C 174.829 174.829 176.091 -1.262 RESID 178 (S): CA 57.818 57.818 58.242 -0.424 RESID 178 (S): CB 63.324 63.324 64.238 -0.914 RESID 178 (S): H 8.050 8.050 8.206 -0.156 RESID 179 (Q): N 121.601 121.601 122.642 -1.041 RESID 179 (Q): CA 56.477 56.477 59.157 -2.680 RESID 179 (Q): CB 28.612 28.612 28.699 -0.087 RESID 179 (Q): H 8.387 8.387 8.952 -0.565 RESID 182 (K): C 177.038 177.038 178.846 -1.808 RESID 183 (N): N 119.440 119.440 118.930 0.510 RESID 183 (N): C 175.535 175.535 177.109 -1.574 RESID 183 (N): CA 53.510 53.510 56.064 -2.554 RESID 183 (N): CB 38.063 38.063 38.290 -0.227 RESID 183 (N): H 8.361 8.361 8.319 0.043 RESID 184 (A): N 123.874 123.874 122.141 1.733 RESID 184 (A): C 178.395 178.395 179.469 -1.074 RESID 184 (A): CA 53.252 53.252 55.103 -1.851 RESID 184 (A): CB 18.013 18.013 18.311 -0.297 RESID 184 (A): H 8.113 8.113 7.639 0.474 RESID 185 (A): N 122.374 122.374 121.265 1.109 RESID 185 (A): C 179.011 179.011 179.407 -0.396 RESID 185 (A): CA 52.991 52.991 55.600 -2.609 RESID 185 (A): CB 17.509 17.509 18.461 -0.952 RESID 185 (A): H 8.228 8.228 7.869 0.359 RESID 186 (T): N 114.868 114.868 111.402 3.466 RESID 186 (T): C 175.524 175.524 176.610 -1.086 RESID 186 (T): CA 64.805 64.805 65.927 -1.122 RESID 186 (T): CB 68.599 68.599 68.835 -0.236 RESID 186 (T): H 8.065 8.065 8.027 0.038 RESID 187 (E): N 120.429 120.429 121.083 -0.654 RESID 187 (E): C 177.966 177.966 177.785 0.181 RESID 187 (E): CA 59.121 59.121 58.626 0.495 RESID 187 (E): CB 28.388 28.388 30.302 -1.914 RESID 187 (E): H 8.501 8.501 8.169 0.332 RESID 188 (T): N 113.138 113.138 110.023 3.115 RESID 188 (T): C 176.432 176.432 175.878 0.554 RESID 188 (T): CA 64.518 64.518 63.378 1.140 RESID 188 (T): CB 68.412 68.412 70.469 -2.057 RESID 188 (T): H 7.655 7.655 8.194 -0.539 RESID 189 (L): N 123.675 123.675 124.827 -1.152 RESID 189 (L): C 177.464 177.464 177.699 -0.235 RESID 189 (L): CA 57.020 57.020 57.962 -0.943 RESID 189 (L): CB 41.061 41.061 41.769 -0.708 RESID 189 (L): H 7.774 7.774 7.784 -0.010 RESID 190 (L): N 119.986 119.986 119.298 0.688 RESID 190 (L): C 180.380 180.380 177.831 2.549 RESID 190 (L): CA 57.020 57.020 57.342 -0.322 RESID 190 (L): CB 40.622 40.622 41.252 -0.630 RESID 190 (L): H 7.555 7.555 7.642 -0.087 RESID 191 (V): N 117.204 117.204 114.607 2.597 RESID 191 (V): C 177.419 177.419 178.837 -1.418 RESID 191 (V): CA 65.633 65.633 65.369 0.264 RESID 191 (V): CB 30.956 30.956 31.718 -0.762 RESID 191 (V): H 7.362 7.362 7.450 -0.088 RESID 192 (Q): N 117.410 117.410 121.332 -3.922 RESID 192 (Q): C 177.688 177.688 177.698 -0.010 RESID 192 (Q): CA 58.390 58.390 58.571 -0.181 RESID 192 (Q): CB 27.993 27.993 28.632 -0.639 RESID 192 (Q): H 7.833 7.833 8.571 -0.738 RESID 193 (N): N 115.828 115.828 115.251 0.577 RESID 193 (N): C 174.885 174.885 173.955 0.930 RESID 193 (N): CA 52.412 52.412 52.783 -0.371 RESID 193 (N): CB 37.762 37.762 39.226 -1.464 RESID 193 (N): H 7.754 7.754 8.431 -0.677 RESID 194 (A): N 124.973 124.973 122.716 2.257 RESID 194 (A): C 175.707 175.707 176.752 -1.045 RESID 194 (A): CA 51.299 51.299 51.925 -0.626 RESID 194 (A): CB 17.899 17.899 19.584 -1.685 RESID 194 (A): H 7.223 7.223 7.483 -0.260 RESID 195 (N): N 119.681 119.681 119.775 -0.094 RESID 195 (N): C 172.979 172.979 175.354 -2.375 RESID 195 (N): CA 50.977 50.977 52.271 -1.294 RESID 195 (N): CB 34.826 34.826 37.726 -2.900 RESID 195 (N): H 8.998 8.998 8.447 0.551 RESID 196 (P): C 178.957 178.957 178.103 0.854 RESID 196 (P): CA 66.313 66.313 66.016 0.297 RESID 196 (P): CB 31.188 31.188 31.799 -0.611 RESID 197 (D): N 115.972 115.972 116.103 -0.131 RESID 197 (D): C 179.114 179.114 178.208 0.906 RESID 197 (D): CA 56.882 56.882 56.425 0.457 RESID 197 (D): CB 40.323 40.323 40.774 -0.451 RESID 197 (D): H 7.626 7.626 9.298 -1.672 RESID 198 (C): N 116.920 116.920 120.080 -3.160 RESID 198 (C): C 176.548 176.548 175.999 0.549 RESID 198 (C): CA 63.112 63.112 61.469 1.643 RESID 198 (C): CB 27.065 27.065 27.671 -0.606 RESID 198 (C): H 8.484 8.484 7.908 0.576 RESID 199 (K): N 122.047 122.047 121.173 0.874 RESID 199 (K): C 178.115 178.115 178.585 -0.470 RESID 199 (K): CA 60.964 60.964 60.120 0.844 RESID 199 (K): CB 31.374 31.374 32.379 -1.005 RESID 199 (K): H 9.403 9.403 8.594 0.809 RESID 200 (T): N 113.368 113.368 112.646 0.722 RESID 200 (T): C 176.421 176.421 176.563 -0.142 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.411 -0.106 RESID 200 (T): H 7.513 7.513 7.701 -0.188 RESID 201 (I): N 122.754 122.754 121.761 0.993 RESID 201 (I): C 178.422 178.422 178.307 0.115 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.486 -1.314 RESID 202 (L): C 180.658 180.658 179.031 1.627 RESID 202 (L): CA 57.088 57.088 57.806 -0.717 RESID 202 (L): CB 40.987 40.987 41.501 -0.514 RESID 202 (L): H 8.393 8.393 8.409 -0.016 RESID 203 (K): N 119.364 119.364 118.291 1.073 RESID 203 (K): C 178.347 178.347 177.115 1.232 RESID 203 (K): CA 58.297 58.297 57.885 0.412 RESID 203 (K): CB 30.704 30.704 32.596 -1.892 RESID 203 (K): H 8.407 8.407 8.447 -0.040 RESID 204 (A): N 120.509 120.509 120.994 -0.485 RESID 204 (A): C 178.811 178.811 177.620 1.191 RESID 204 (A): CA 52.929 52.929 51.786 1.143 RESID 204 (A): CB 17.493 17.493 19.333 -1.840 RESID 204 (A): H 7.076 7.076 7.417 -0.341 RESID 205 (L): N 118.566 118.566 120.261 -1.695 RESID 205 (L): C 178.468 178.468 177.487 0.981 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.806 -1.410 RESID 205 (L): H 7.325 7.325 7.189 0.136 RESID 206 (G): N 104.977 104.977 107.534 -2.557 RESID 206 (G): C 171.732 171.732 175.027 -3.295 RESID 206 (G): CA 43.912 43.912 44.319 -0.407 RESID 206 (G): H 7.392 7.392 8.386 -0.994 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.925 -0.908 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 106.991 2.999 RESID 208 (G): C 174.548 174.548 173.583 0.965 RESID 208 (G): CA 44.911 44.911 44.451 0.460 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.964 -1.293 RESID 209 (A): C 177.737 177.737 177.471 0.266 RESID 209 (A): CA 52.003 52.003 52.446 -0.443 RESID 209 (A): CB 18.649 18.649 19.463 -0.814 RESID 209 (A): H 7.060 7.060 7.813 -0.753 RESID 210 (T): N 113.573 113.573 118.865 -5.292 RESID 210 (T): C 175.876 175.876 175.936 -0.060 RESID 210 (T): CA 59.969 59.969 61.237 -1.268 RESID 210 (T): CB 70.921 70.921 70.065 0.856 RESID 210 (T): H 8.509 8.509 7.844 0.665 RESID 211 (L): N 122.818 122.818 125.316 -2.498 RESID 211 (L): C 179.156 179.156 178.400 0.756 RESID 211 (L): CA 57.717 57.717 58.512 -0.795 RESID 211 (L): CB 40.094 40.094 41.651 -1.557 RESID 211 (L): H 8.808 8.808 8.779 0.029 RESID 212 (E): N 117.954 117.954 118.412 -0.458 RESID 212 (E): C 179.562 179.562 178.984 0.578 RESID 212 (E): CA 59.912 59.912 60.123 -0.211 RESID 212 (E): CB 28.175 28.175 28.854 -0.679 RESID 212 (E): H 8.486 8.486 8.953 -0.467 RESID 213 (E): N 120.923 120.923 119.673 1.250 RESID 213 (E): C 180.145 180.145 179.243 0.902 RESID 213 (E): CA 59.008 59.008 59.138 -0.130 RESID 213 (E): CB 28.702 28.702 29.354 -0.652 RESID 213 (E): H 7.686 7.686 7.459 0.227 RESID 214 (M): N 120.367 120.367 119.074 1.293 RESID 214 (M): C 177.479 177.479 178.409 -0.930 RESID 214 (M): CA 59.799 59.799 59.704 0.095 RESID 214 (M): CB 32.189 32.189 32.628 -0.439 RESID 214 (M): H 8.438 8.438 8.449 -0.011 RESID 215 (M): N 117.265 117.265 119.038 -1.773 RESID 215 (M): C 179.727 179.727 178.348 1.379 RESID 215 (M): CA 58.940 58.940 57.358 1.582 RESID 215 (M): CB 31.807 31.807 31.560 0.247 RESID 215 (M): H 8.680 8.680 8.430 0.250 RESID 216 (T): N 117.065 117.065 114.881 2.184 RESID 216 (T): C 176.723 176.723 177.068 -0.345 RESID 216 (T): CA 66.075 66.075 66.534 -0.460 RESID 216 (T): CB 68.120 68.120 68.756 -0.636 RESID 216 (T): H 8.238 8.238 8.035 0.203 RESID 217 (A): N 123.284 123.284 124.557 -1.273 RESID 217 (A): C 179.598 179.598 178.603 0.995 RESID 217 (A): CA 54.428 54.428 54.449 -0.021 RESID 217 (A): CB 18.026 18.026 18.510 -0.484 RESID 217 (A): H 7.900 7.900 8.170 -0.270 RESID 218 (C): N 111.318 111.318 116.429 -5.111 RESID 218 (C): C 175.569 175.569 174.051 1.518 RESID 218 (C): CA 59.945 59.945 57.958 1.987 RESID 218 (C): CB 27.627 27.627 28.226 -0.599 RESID 218 (C): H 7.318 7.318 7.661 -0.343 RESID 219 (Q): N 122.549 122.549 121.486 1.063 RESID 219 (Q): C 176.515 176.515 176.532 -0.017 RESID 219 (Q): CA 57.863 57.863 57.466 0.397 RESID 219 (Q): CB 27.685 27.685 28.908 -1.223 RESID 219 (Q): H 7.437 7.437 7.306 0.131 RESID 220 (G): N 110.115 110.115 113.712 -3.597 RESID 220 (G): C 174.546 174.546 173.874 0.672 RESID 220 (G): CA 44.931 44.931 45.474 -0.543 RESID 220 (G): H 8.555 8.555 8.686 -0.131 N HA C CA CB H RESID 3 (V): -0.382 ----- -0.312 -1.945 -2.135 -0.097 RESID 4 (Q): 0.712 ----- 1.010 0.156 -0.827 -0.256 RESID 5 (N): 0.968 ----- 0.043 -3.414 -0.900 0.034 RESID 6 (L): -2.849 ----- 1.280 -0.257 -1.426 -0.444 RESID 7 (Q): -1.590 ----- -0.048 0.209 -0.647 -0.449 RESID 8 (G): 0.621 ----- 0.253 -0.061 ----- 0.475 RESID 9 (Q): 1.010 ----- -0.314 -1.197 -0.669 -0.183 RESID 10 (M): -1.457 ----- -0.066 -0.428 -0.567 -0.209 RESID 11 (V): -3.373 ----- -0.015 0.270 -1.667 0.056 RESID 12 (H): -1.506 ----- ----- 1.357 0.908 0.179 RESID 13 (Q): -0.926 ----- 0.184 -0.232 0.660 0.064 RESID 14 (A): -2.395 ----- 0.194 -0.604 -1.516 0.117 RESID 15 (I): -0.353 ----- -1.878 -0.284 -0.675 -0.286 RESID 16 (S): 1.199 ----- -0.011 -0.869 -1.179 -0.028 RESID 17 (P): ----- ----- 0.733 -0.251 -0.695 ----- RESID 18 (R): -0.122 ----- 0.882 -1.038 -1.158 0.260 RESID 19 (T): 1.290 ----- -0.741 -0.982 -0.749 0.248 RESID 20 (L): 0.048 ----- -0.274 -0.767 -1.269 -0.458 RESID 21 (N): -1.268 ----- -0.106 -0.903 -0.548 0.182 RESID 22 (A): -1.220 ----- ----- -0.688 -0.717 -0.336 RESID 23 (W): ----- ----- -1.775 -2.094 -0.503 ----- RESID 24 (V): 0.124 ----- 0.434 0.019 -0.535 0.091 RESID 25 (K): -3.451 ----- 0.062 -1.033 -1.534 0.183 RESID 26 (V): ----- ----- -0.347 -1.185 ----- ----- RESID 27 (V): 1.659 ----- 1.268 -0.824 -0.899 -0.135 RESID 28 (E): 1.022 ----- -0.622 -0.485 -0.534 0.615 RESID 29 (E): -2.124 ----- -0.343 -0.058 -0.344 -0.019 RESID 30 (K): -4.094 ----- 1.003 0.943 1.569 0.008 RESID 31 (A): 0.092 ----- -2.984 -1.975 -1.643 0.444 RESID 32 (F): 0.198 ----- 0.439 2.970 -1.255 -0.016 RESID 33 (S): -5.155 ----- -1.168 -0.336 0.242 -0.322 RESID 34 (P): ----- ----- 0.170 0.340 -1.002 ----- RESID 35 (E): -0.689 ----- -1.442 -0.716 0.207 -0.280 RESID 36 (V): -2.549 ----- -1.176 -1.485 -0.535 0.170 RESID 37 (I): -0.946 ----- 0.406 0.041 -1.434 -0.082 RESID 38 (P): ----- ----- 1.419 -1.075 -1.772 ----- RESID 39 (M): -1.413 ----- -0.746 -0.101 -1.243 -0.554 RESID 40 (F): 0.745 ----- 1.483 -0.084 -1.140 -0.168 RESID 41 (S): 0.232 ----- 0.345 1.147 ----- 0.338 RESID 42 (A): -0.272 ----- 0.107 -0.272 -1.460 0.281 RESID 44 (S): 0.239 ----- 0.528 -0.020 -0.205 -0.210 RESID 45 (E): 1.990 ----- 0.555 0.209 -1.254 -0.174 RESID 46 (G): 3.598 ----- 0.549 0.168 ----- 0.643 RESID 47 (A): -4.617 ----- 1.164 0.667 -0.139 -0.092 RESID 48 (T): -6.523 ----- -0.099 -0.809 0.462 0.683 RESID 49 (P): ----- ----- -1.520 0.404 -1.885 ----- RESID 50 (Q): -1.036 ----- 1.064 0.574 0.066 0.435 RESID 51 (D): 0.020 ----- -0.807 -0.070 0.163 0.239 RESID 52 (L): 0.271 ----- -0.108 -0.298 -2.314 -0.310 RESID 53 (N): 0.724 ----- 0.549 -0.147 -1.747 0.223 RESID 54 (T): 2.165 ----- 0.217 -0.071 -1.182 0.363 RESID 55 (M): 0.112 ----- 0.085 0.353 -0.466 -0.084 RESID 56 (L): 0.050 ----- -0.103 -0.469 -1.203 0.463 RESID 57 (N): -1.035 ----- -0.212 -1.559 -1.159 -0.181 RESID 58 (T): -3.283 ----- -0.958 -1.618 -0.145 -0.339 RESID 59 (V): 5.067 ----- -0.978 2.074 -1.248 -0.187 RESID 60 (G): 2.646 ----- -0.842 -2.357 ----- 0.649 RESID 61 (G): 0.519 ----- -1.485 -1.089 ----- -0.173 RESID 62 (H): -2.882 ----- ----- -0.692 0.437 0.448 RESID 63 (Q): -4.890 ----- 1.054 0.365 -1.508 0.375 RESID 64 (A): 0.043 ----- 1.322 -0.594 -1.169 0.148 RESID 65 (A): 0.206 ----- -0.071 -0.602 -1.057 -0.326 RESID 66 (M): -3.048 ----- 1.392 -2.773 -2.881 -0.158 RESID 67 (Q): 0.988 ----- -0.080 -0.724 -1.791 0.021 RESID 68 (M): 0.997 ----- 0.730 0.717 -0.163 -0.190 RESID 69 (L): 3.186 ----- -0.476 0.502 -0.443 -0.198 RESID 70 (K): -0.705 ----- 0.159 -0.854 -1.460 -0.049 RESID 71 (E): 1.320 ----- 0.152 -0.251 -0.924 0.228 RESID 72 (T): 0.326 ----- -0.521 -0.382 -0.597 0.058 RESID 73 (I): 0.425 ----- -0.700 -0.232 -0.915 -0.250 RESID 74 (N): -0.701 ----- 1.191 -0.967 -1.329 -0.366 RESID 75 (E): 1.857 ----- 0.891 -0.392 -1.001 0.050 RESID 76 (E): 2.165 ----- 0.960 -0.568 -2.182 -0.007 RESID 77 (A): 3.032 ----- -0.714 -0.432 -1.345 0.319 RESID 78 (A): -0.944 ----- 1.756 -0.509 -1.509 -0.176 RESID 79 (E): 2.838 ----- -0.094 -0.710 -1.281 0.005 RESID 80 (W): -1.378 ----- 1.782 0.570 -0.727 -0.440 RESID 81 (D): 0.394 ----- 0.455 0.339 -1.540 -0.037 RESID 82 (R): 1.977 ----- -0.183 0.690 -0.324 0.418 RESID 83 (L): 0.105 ----- -0.405 -1.722 -0.927 -0.168 RESID 84 (H): 1.684 ----- ----- -0.018 -2.165 -0.070 RESID 85 (P): ----- ----- 0.456 0.260 -1.266 ----- RESID 86 (V): 0.935 ----- 0.854 -0.882 -0.184 -0.135 RESID 87 (H): -0.243 ----- ----- -0.110 -1.732 0.274 RESID 88 (A): -0.585 ----- -0.408 -0.687 -1.071 -0.095 RESID 89 (G): 0.348 ----- -1.695 -0.115 ----- -0.266 RESID 90 (P): ----- ----- 0.764 -0.081 -1.252 ----- RESID 91 (I): 0.079 ----- -0.357 -0.047 -0.196 0.039 RESID 92 (A): 0.122 ----- -1.896 -0.865 -1.444 -0.102 RESID 93 (P): ----- ----- 0.983 -0.873 -1.246 ----- RESID 94 (G): 8.642 ----- 0.155 -0.059 ----- 0.503 RESID 95 (Q): 1.440 ----- 0.058 -0.136 -2.523 -0.093 RESID 96 (M): 1.294 ----- 0.617 0.059 -1.683 0.002 RESID 97 (R): -2.962 ----- -0.980 -1.721 -2.362 0.069 RESID 98 (E): -1.560 ----- -0.487 -1.032 -0.896 -0.098 RESID 99 (P): ----- ----- 0.827 0.202 ----- ----- RESID 100 (R): 1.796 ----- 0.054 -2.430 -2.294 0.956 RESID 101 (G): 7.959 ----- 0.012 0.661 ----- 2.289 RESID 102 (S): -0.468 ----- 1.122 -0.711 -1.004 0.769 RESID 103 (D): -0.456 ----- 1.737 -0.590 0.252 -0.030 RESID 104 (I): 7.093 ----- -3.782 1.326 -1.675 -0.041 RESID 105 (A): -5.676 ----- -0.319 -1.521 -1.546 -0.630 RESID 106 (G): -4.335 ----- -1.766 -0.812 ----- -0.365 RESID 107 (T): -1.358 ----- 1.222 -1.473 -0.744 0.238 RESID 108 (T): -5.407 ----- -0.714 -1.155 -0.915 -0.516 RESID 109 (S): -3.599 ----- 0.933 -3.575 1.205 -0.854 RESID 110 (T): -3.793 ----- 0.436 -2.512 0.522 0.461 RESID 111 (L): -2.270 ----- -0.031 -1.243 -1.551 0.113 RESID 112 (Q): -1.923 ----- 1.505 -0.086 -0.390 -0.698 RESID 113 (E): 2.525 ----- -1.262 -0.953 -0.279 -0.939 RESID 114 (Q): -1.440 ----- -0.539 0.145 -1.942 -0.274 RESID 115 (I): -1.596 ----- 1.404 0.219 -0.423 -0.049 RESID 116 (G): 3.321 ----- -0.728 -0.138 ----- -0.116 RESID 117 (W): -1.539 ----- 0.693 1.955 -2.443 0.164 RESID 118 (M): -1.170 ----- 0.119 0.411 0.929 0.093 RESID 119 (T): -4.271 ----- -0.760 -0.795 -0.121 -0.002 RESID 120 (H): 0.124 ----- ----- -0.336 -3.095 -0.586 RESID 121 (N): -0.824 ----- -1.365 -2.541 0.645 -0.896 RESID 123 (P): ----- ----- 1.311 0.571 -0.439 ----- RESID 124 (I): 0.557 ----- 1.585 0.753 -1.107 -0.374 RESID 125 (P): ----- ----- -0.092 0.385 -2.261 ----- RESID 126 (V): -2.834 ----- -0.639 -0.167 -0.816 0.926 RESID 127 (G): -1.859 ----- -0.938 -0.493 ----- -0.708 RESID 128 (E): -0.389 ----- 0.761 -1.178 -1.056 -0.087 RESID 129 (I): 1.407 ----- -1.182 -0.192 -0.569 0.046 RESID 130 (Y): -2.337 ----- 1.148 -4.704 -1.979 -0.494 RESID 131 (K): -2.712 ----- -0.873 0.198 -1.096 0.066 RESID 132 (R): -1.659 ----- 0.380 -0.180 -1.689 -0.336 RESID 133 (W): 3.656 ----- -0.518 -0.951 -0.124 0.280 RESID 134 (I): -0.343 ----- -0.065 -0.827 -0.573 0.438 RESID 135 (I): 1.539 ----- 0.370 0.369 -1.100 0.590 RESID 136 (L): 2.000 ----- 1.825 0.319 -1.099 -0.026 RESID 137 (G): 1.538 ----- -0.581 -0.045 ----- 0.107 RESID 138 (L): 0.549 ----- 0.209 -0.182 -0.599 1.003 RESID 139 (N): 0.187 ----- 0.381 0.001 0.185 0.277 RESID 140 (K): -0.851 ----- -0.124 1.095 -0.379 -0.067 RESID 141 (I): -0.019 ----- 0.680 -0.870 -0.716 -0.016 RESID 142 (V): -2.069 ----- 1.125 -1.109 -1.081 0.117 RESID 143 (R): 1.075 ----- 0.030 -0.815 -1.128 -0.505 RESID 144 (M): 0.068 ----- -1.102 -0.922 -1.051 0.098 RESID 145 (Y): -1.237 ----- 0.219 -1.941 -0.620 0.011 RESID 146 (S): 7.713 ----- ----- -0.845 -1.100 0.202 RESID 147 (P): ----- ----- 0.384 -0.168 -0.848 ----- RESID 148 (T): -1.734 ----- -0.290 0.278 -1.275 0.142 RESID 149 (S): 0.662 ----- 2.775 -2.347 0.800 -0.307 RESID 150 (I): 0.632 ----- 0.302 -1.260 -0.539 0.653 RESID 151 (L): -3.482 ----- 0.780 -1.474 -1.007 -0.891 RESID 152 (D): 4.108 ----- 0.185 0.587 1.167 -0.683 RESID 153 (I): -1.206 ----- -0.887 -1.046 -0.983 -0.358 RESID 154 (R): -3.490 ----- 0.719 -0.586 -1.680 0.087 RESID 155 (Q): 0.002 ----- 1.083 -0.939 -2.825 -0.019 RESID 156 (G): 3.432 ----- -1.403 1.299 ----- 0.993 RESID 157 (P): ----- ----- -0.483 0.538 -2.426 ----- RESID 158 (K): -1.586 ----- -0.163 -1.678 -1.898 0.441 RESID 159 (E): 4.601 ----- -0.242 -0.658 0.639 -0.618 RESID 160 (P): ----- ----- 0.604 -0.238 -0.573 ----- RESID 161 (F): 3.123 ----- -0.015 0.522 -1.431 0.164 RESID 162 (R): -1.514 ----- -0.722 0.574 0.226 0.336 RESID 163 (D): -1.104 ----- 0.818 -0.017 -1.292 -0.882 RESID 164 (Y): 2.964 ----- -1.773 -1.869 -0.903 -0.074 RESID 165 (V): 1.577 ----- 0.106 -0.921 -0.583 0.219 RESID 166 (D): -1.475 ----- 0.325 -0.164 -0.197 -0.313 RESID 167 (R): -0.342 ----- 0.437 0.609 -0.047 -0.041 RESID 168 (F): 4.053 ----- 0.099 -0.318 -0.368 0.389 RESID 169 (Y): -2.750 ----- 1.575 0.933 -2.161 -0.127 RESID 170 (K): 1.396 ----- 0.454 -0.402 -0.896 -0.177 RESID 171 (T): 0.759 ----- -0.790 -0.556 -0.924 -0.265 RESID 172 (L): 0.355 ----- 0.221 -0.505 -0.357 -0.254 RESID 173 (R): -1.157 ----- -0.274 -0.407 -0.443 -0.073 RESID 174 (A): 2.990 ----- 1.673 0.871 -1.519 0.190 RESID 175 (E): -0.957 ----- ----- 1.726 -1.547 0.531 RESID 176 (Q): ----- ----- 1.605 1.006 0.241 ----- RESID 177 (A): -1.884 ----- 1.703 1.493 -2.858 0.146 RESID 178 (S): -0.299 ----- -1.262 -0.424 -0.914 -0.156 RESID 179 (Q): -1.041 ----- ----- -2.680 -0.087 -0.565 RESID 182 (K): ----- ----- -1.808 ----- ----- ----- RESID 183 (N): 0.510 ----- -1.574 -2.554 -0.227 0.043 RESID 184 (A): 1.733 ----- -1.074 -1.851 -0.297 0.474 RESID 185 (A): 1.109 ----- -0.396 -2.609 -0.952 0.359 RESID 186 (T): 3.466 ----- -1.086 -1.122 -0.236 0.038 RESID 187 (E): -0.654 ----- 0.181 0.495 -1.914 0.332 RESID 188 (T): 3.115 ----- 0.554 1.140 -2.057 -0.539 RESID 189 (L): -1.152 ----- -0.235 -0.943 -0.708 -0.010 RESID 190 (L): 0.688 ----- 2.549 -0.322 -0.630 -0.087 RESID 191 (V): 2.597 ----- -1.418 0.264 -0.762 -0.088 RESID 192 (Q): -3.922 ----- -0.010 -0.181 -0.639 -0.738 RESID 193 (N): 0.577 ----- 0.930 -0.371 -1.464 -0.677 RESID 194 (A): 2.257 ----- -1.045 -0.626 -1.685 -0.260 RESID 195 (N): -0.094 ----- -2.375 -1.294 -2.900 0.551 RESID 196 (P): ----- ----- 0.854 0.297 -0.611 ----- RESID 197 (D): -0.131 ----- 0.906 0.457 -0.451 -1.672 RESID 198 (C): -3.160 ----- 0.549 1.643 -0.606 0.576 RESID 199 (K): 0.874 ----- -0.470 0.844 -1.005 0.809 RESID 200 (T): 0.722 ----- -0.142 0.457 -0.106 -0.188 RESID 201 (I): 0.993 ----- 0.115 -0.005 -0.587 -0.342 RESID 202 (L): -1.314 ----- 1.627 -0.717 -0.514 -0.016 RESID 203 (K): 1.073 ----- 1.232 0.412 -1.892 -0.040 RESID 204 (A): -0.485 ----- 1.191 1.143 -1.840 -0.341 RESID 205 (L): -1.695 ----- 0.981 1.775 -1.410 0.136 RESID 206 (G): -2.557 ----- -3.295 -0.407 ----- -0.994 RESID 207 (P): ----- ----- 0.507 -0.908 -1.163 ----- RESID 208 (G): 2.999 ----- 0.965 0.460 ----- 0.368 RESID 209 (A): -1.293 ----- 0.266 -0.443 -0.814 -0.753 RESID 210 (T): -5.292 ----- -0.060 -1.268 0.856 0.665 RESID 211 (L): -2.498 ----- 0.756 -0.795 -1.557 0.029 RESID 212 (E): -0.458 ----- 0.578 -0.211 -0.679 -0.467 RESID 213 (E): 1.250 ----- 0.902 -0.130 -0.652 0.227 RESID 214 (M): 1.293 ----- -0.930 0.095 -0.439 -0.011 RESID 215 (M): -1.773 ----- 1.379 1.582 0.247 0.250 RESID 216 (T): 2.184 ----- -0.345 -0.460 -0.636 0.203 RESID 217 (A): -1.273 ----- 0.995 -0.021 -0.484 -0.270 RESID 218 (C): -5.111 ----- 1.518 1.987 -0.599 -0.343 RESID 219 (Q): 1.063 ----- -0.017 0.397 -1.223 0.131 RESID 220 (G): -3.597 ----- 0.672 -0.543 ----- -0.131 DATA CS_STAT_INFO N RMS: 2.457 ppm Count: 196 Average Difference: 0.116 +/- 2.460 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.012 ppm Count: 206 Average Difference: -0.078 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 1.102 ppm Count: 214 Average Difference: 0.363 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 196 Average Difference: 0.930 +/- 0.861 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 196 Average Difference: 0.009 +/- 0.437 ppm ############################################################################ For conformer 96: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.116 4.675 RESID 2 (I): C 175.063 175.063 174.701 0.362 RESID 2 (I): CA 60.065 60.065 59.797 0.268 RESID 2 (I): CB 36.867 36.867 41.200 -4.333 RESID 2 (I): H 8.831 8.831 8.023 0.808 RESID 3 (V): N 123.354 123.354 123.768 -0.414 RESID 3 (V): C 173.617 173.617 173.897 -0.280 RESID 3 (V): CA 58.823 58.823 60.670 -1.847 RESID 3 (V): CB 34.329 34.329 36.465 -2.136 RESID 3 (V): H 8.860 8.860 8.976 -0.116 RESID 4 (Q): N 122.481 122.481 121.699 0.782 RESID 4 (Q): C 176.888 176.888 175.895 0.993 RESID 4 (Q): CA 54.550 54.550 54.429 0.121 RESID 4 (Q): CB 29.830 29.830 30.649 -0.819 RESID 4 (Q): H 8.296 8.296 8.560 -0.264 RESID 5 (N): N 124.947 124.947 123.966 0.981 RESID 5 (N): C 177.119 177.119 177.103 0.016 RESID 5 (N): CA 50.735 50.735 54.157 -3.422 RESID 5 (N): CB 38.044 38.044 38.946 -0.902 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 122.059 -2.876 RESID 6 (L): C 178.117 178.117 176.847 1.270 RESID 6 (L): CA 56.988 56.988 57.237 -0.249 RESID 6 (L): CB 40.486 40.486 41.913 -1.427 RESID 6 (L): H 8.105 8.105 8.550 -0.445 RESID 7 (Q): N 116.388 116.388 117.975 -1.587 RESID 7 (Q): C 176.227 176.227 176.274 -0.047 RESID 7 (Q): CA 55.791 55.791 55.595 0.196 RESID 7 (Q): CB 27.704 27.704 28.381 -0.677 RESID 7 (Q): H 7.501 7.501 7.955 -0.454 RESID 8 (G): N 108.183 108.183 107.571 0.612 RESID 8 (G): C 174.173 174.173 173.919 0.254 RESID 8 (G): CA 45.064 45.064 45.121 -0.057 RESID 8 (G): H 8.026 8.026 7.551 0.475 RESID 9 (Q): N 120.487 120.487 119.457 1.030 RESID 9 (Q): C 175.131 175.131 175.448 -0.317 RESID 9 (Q): CA 53.886 53.886 55.090 -1.204 RESID 9 (Q): CB 28.735 28.735 29.407 -0.672 RESID 9 (Q): H 7.851 7.851 8.033 -0.182 RESID 10 (M): N 121.210 121.210 122.709 -1.499 RESID 10 (M): C 175.932 175.932 175.984 -0.052 RESID 10 (M): CA 53.785 53.785 54.389 -0.604 RESID 10 (M): CB 30.347 30.347 31.024 -0.677 RESID 10 (M): H 8.400 8.400 8.612 -0.212 RESID 11 (V): N 120.416 120.416 123.980 -3.564 RESID 11 (V): C 174.205 174.205 174.188 0.017 RESID 11 (V): CA 59.235 59.235 59.002 0.233 RESID 11 (V): CB 34.596 34.596 36.275 -1.679 RESID 11 (V): H 9.040 9.040 8.987 0.053 RESID 12 (H): N 121.909 121.909 123.446 -1.537 RESID 12 (H): CA 56.870 56.870 55.416 1.454 RESID 12 (H): CB 31.668 31.668 30.738 0.930 RESID 12 (H): H 8.642 8.642 8.455 0.187 RESID 13 (Q): N 126.082 126.082 126.915 -0.833 RESID 13 (Q): C 173.720 173.720 173.589 0.131 RESID 13 (Q): CA 53.626 53.626 53.850 -0.224 RESID 13 (Q): CB 31.475 31.475 30.802 0.673 RESID 13 (Q): H 7.896 7.896 7.853 0.043 RESID 14 (A): N 125.781 125.781 128.168 -2.387 RESID 14 (A): C 178.131 178.131 177.946 0.185 RESID 14 (A): CA 51.739 51.739 52.345 -0.606 RESID 14 (A): CB 18.009 18.009 19.563 -1.554 RESID 14 (A): H 8.247 8.247 8.090 0.157 RESID 15 (I): N 121.877 121.877 122.223 -0.346 RESID 15 (I): C 174.650 174.650 176.535 -1.885 RESID 15 (I): CA 61.603 61.603 61.890 -0.287 RESID 15 (I): CB 37.613 37.613 38.291 -0.678 RESID 15 (I): H 8.202 8.202 8.475 -0.273 RESID 16 (S): N 123.697 123.697 122.473 1.224 RESID 16 (S): C 174.298 174.298 174.307 -0.009 RESID 16 (S): CA 55.836 55.836 56.697 -0.861 RESID 16 (S): CB 63.057 63.057 64.237 -1.179 RESID 16 (S): H 8.384 8.384 8.411 -0.027 RESID 17 (P): C 178.827 178.827 178.257 0.570 RESID 17 (P): CA 64.869 64.869 65.258 -0.389 RESID 17 (P): CB 31.142 31.142 31.847 -0.705 RESID 18 (R): N 116.504 116.504 116.610 -0.106 RESID 18 (R): C 179.351 179.351 178.609 0.742 RESID 18 (R): CA 58.833 58.833 59.011 -0.178 RESID 18 (R): CB 28.926 28.926 29.539 -0.613 RESID 18 (R): H 7.897 7.897 7.661 0.236 RESID 19 (T): N 119.908 119.908 118.749 1.159 RESID 19 (T): C 175.817 175.817 176.580 -0.763 RESID 19 (T): CA 65.762 65.762 66.906 -1.144 RESID 19 (T): CB 67.762 67.762 68.487 -0.725 RESID 19 (T): H 7.618 7.618 7.392 0.226 RESID 20 (L): N 121.346 121.346 121.308 0.038 RESID 20 (L): C 178.591 178.591 178.885 -0.294 RESID 20 (L): CA 57.830 57.830 58.600 -0.770 RESID 20 (L): CB 40.426 40.426 41.699 -1.273 RESID 20 (L): H 7.956 7.956 8.417 -0.461 RESID 21 (N): N 116.331 116.331 117.597 -1.266 RESID 21 (N): C 177.526 177.526 177.629 -0.103 RESID 21 (N): CA 55.679 55.679 56.651 -0.973 RESID 21 (N): CB 37.657 37.657 38.202 -0.545 RESID 21 (N): H 8.517 8.517 8.336 0.181 RESID 22 (A): N 122.526 122.526 123.733 -1.207 RESID 22 (A): CA 54.428 54.428 55.121 -0.693 RESID 22 (A): CB 17.409 17.409 18.134 -0.725 RESID 22 (A): H 7.702 7.702 8.041 -0.339 RESID 23 (W): C 175.906 175.906 177.674 -1.768 RESID 23 (W): CA 58.122 58.122 60.248 -2.126 RESID 23 (W): CB 29.341 29.341 29.829 -0.488 RESID 24 (V): N 118.480 118.480 118.427 0.053 RESID 24 (V): C 178.306 178.306 177.892 0.414 RESID 24 (V): CA 66.097 66.097 66.065 0.032 RESID 24 (V): CB 30.675 30.675 31.220 -0.545 RESID 24 (V): H 8.221 8.221 8.135 0.086 RESID 25 (K): N 118.035 118.035 121.481 -3.446 RESID 25 (K): C 178.704 178.704 178.663 0.041 RESID 25 (K): CA 58.386 58.386 59.412 -1.026 RESID 25 (K): CB 30.792 30.792 32.322 -1.530 RESID 25 (K): H 7.698 7.698 7.522 0.176 RESID 26 (V): C 177.469 177.469 177.821 -0.352 RESID 26 (V): CA 65.601 65.601 66.800 -1.199 RESID 27 (V): N 120.533 120.533 118.891 1.642 RESID 27 (V): C 179.017 179.017 177.779 1.238 RESID 27 (V): CA 65.302 65.302 66.151 -0.849 RESID 27 (V): CB 29.846 29.846 30.765 -0.919 RESID 27 (V): H 7.246 7.246 7.397 -0.151 RESID 28 (E): N 119.999 119.999 119.128 0.871 RESID 28 (E): C 178.548 178.548 179.034 -0.486 RESID 28 (E): CA 58.829 58.829 59.317 -0.488 RESID 28 (E): CB 28.996 28.996 29.484 -0.488 RESID 28 (E): H 8.163 8.163 7.574 0.589 RESID 29 (E): N 116.358 116.358 118.508 -2.150 RESID 29 (E): C 178.425 178.425 178.797 -0.372 RESID 29 (E): CA 58.042 58.042 58.116 -0.074 RESID 29 (E): CB 29.953 29.953 30.307 -0.354 RESID 29 (E): H 8.002 8.002 8.036 -0.034 RESID 30 (K): N 115.943 115.943 120.066 -4.123 RESID 30 (K): C 176.723 176.723 175.754 0.969 RESID 30 (K): CA 54.979 54.979 54.096 0.883 RESID 30 (K): CB 31.428 31.428 29.906 1.522 RESID 30 (K): H 8.310 8.310 8.321 -0.011 RESID 31 (A): N 123.665 123.665 123.597 0.068 RESID 31 (A): C 174.015 174.015 177.068 -3.053 RESID 31 (A): CA 52.642 52.642 54.668 -2.026 RESID 31 (A): CB 16.588 16.588 18.293 -1.705 RESID 31 (A): H 7.781 7.781 7.369 0.412 RESID 32 (F): N 113.862 113.862 113.837 0.025 RESID 32 (F): C 174.661 174.661 174.268 0.393 RESID 32 (F): CA 57.609 57.609 54.636 2.973 RESID 32 (F): CB 36.578 36.578 37.942 -1.364 RESID 32 (F): H 7.179 7.179 7.316 -0.137 RESID 33 (S): N 114.864 114.864 119.897 -5.033 RESID 33 (S): C 173.330 173.330 174.763 -1.433 RESID 33 (S): CA 56.575 56.575 56.425 0.151 RESID 33 (S): CB 62.710 62.710 62.966 -0.256 RESID 33 (S): H 7.105 7.105 7.465 -0.360 RESID 34 (P): C 178.587 178.587 178.148 0.439 RESID 34 (P): CA 65.758 65.758 65.385 0.373 RESID 34 (P): CB 30.853 30.853 31.781 -0.928 RESID 35 (E): N 116.240 116.240 115.572 0.668 RESID 35 (E): C 177.344 177.344 178.105 -0.761 RESID 35 (E): CA 58.325 58.325 58.931 -0.606 RESID 35 (E): CB 28.896 28.896 28.473 0.423 RESID 35 (E): H 8.506 8.506 8.403 0.103 RESID 36 (V): N 117.206 117.206 119.742 -2.536 RESID 36 (V): C 176.812 176.812 178.011 -1.199 RESID 36 (V): CA 64.643 64.643 66.170 -1.527 RESID 36 (V): CB 30.708 30.708 31.260 -0.552 RESID 36 (V): H 8.179 8.179 8.026 0.153 RESID 37 (I): N 119.576 119.576 120.522 -0.946 RESID 37 (I): C 175.364 175.364 174.962 0.402 RESID 37 (I): CA 67.294 67.294 67.264 0.030 RESID 37 (I): CB 34.031 34.031 35.462 -1.431 RESID 37 (I): H 7.438 7.438 7.527 -0.089 RESID 38 (P): C 180.208 180.208 178.865 1.343 RESID 38 (P): CA 64.991 64.991 66.032 -1.041 RESID 38 (P): CB 29.647 29.647 31.407 -1.760 RESID 39 (M): N 116.413 116.413 117.184 -0.771 RESID 39 (M): C 177.328 177.328 178.431 -1.103 RESID 39 (M): CA 57.774 57.774 57.617 0.157 RESID 39 (M): CB 31.107 31.107 31.796 -0.689 RESID 39 (M): H 7.024 7.024 7.612 -0.588 RESID 40 (F): N 120.989 120.989 121.176 -0.187 RESID 40 (F): C 178.739 178.739 177.374 1.365 RESID 40 (F): CA 61.458 61.458 61.644 -0.186 RESID 40 (F): CB 37.571 37.571 38.806 -1.234 RESID 40 (F): H 8.736 8.736 8.889 -0.153 RESID 41 (S): N 114.834 114.834 114.601 0.233 RESID 41 (S): C 175.784 175.784 175.444 0.340 RESID 41 (S): CA 61.979 61.979 60.857 1.122 RESID 41 (S): H 8.329 8.329 8.007 0.322 RESID 42 (A): N 122.458 122.458 122.745 -0.287 RESID 42 (A): C 180.324 180.324 180.233 0.091 RESID 42 (A): CA 54.372 54.372 54.645 -0.273 RESID 42 (A): CB 17.418 17.418 18.889 -1.471 RESID 42 (A): H 7.710 7.710 7.438 0.272 RESID 44 (S): N 109.668 109.668 109.509 0.159 RESID 44 (S): C 174.789 174.789 174.262 0.527 RESID 44 (S): CA 57.032 57.032 57.050 -0.018 RESID 44 (S): CB 62.801 62.801 63.023 -0.222 RESID 44 (S): H 7.079 7.079 7.298 -0.219 RESID 45 (E): N 125.622 125.622 123.609 2.013 RESID 45 (E): C 178.227 178.227 177.676 0.551 RESID 45 (E): CA 57.752 57.752 57.549 0.203 RESID 45 (E): CB 28.288 28.288 29.546 -1.258 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.197 3.631 RESID 46 (G): C 174.318 174.318 173.776 0.542 RESID 46 (G): CA 45.438 45.438 45.270 0.168 RESID 46 (G): H 9.212 9.212 8.566 0.646 RESID 47 (A): N 120.284 120.284 124.916 -4.632 RESID 47 (A): C 178.457 178.457 177.281 1.176 RESID 47 (A): CA 52.699 52.699 52.028 0.671 RESID 47 (A): CB 19.291 19.291 19.435 -0.144 RESID 47 (A): H 7.416 7.416 7.508 -0.092 RESID 48 (T): N 109.449 109.449 115.983 -6.534 RESID 48 (T): C 174.625 174.625 174.724 -0.099 RESID 48 (T): CA 59.499 59.499 60.273 -0.774 RESID 48 (T): CB 68.913 68.913 68.418 0.495 RESID 48 (T): H 8.718 8.718 8.025 0.693 RESID 49 (P): C 176.943 176.943 178.491 -1.548 RESID 49 (P): CA 66.751 66.751 66.396 0.355 RESID 49 (P): CB 29.736 29.736 31.616 -1.880 RESID 50 (Q): N 116.424 116.424 117.297 -0.873 RESID 50 (Q): C 178.919 178.919 177.930 0.989 RESID 50 (Q): CA 59.693 59.693 59.061 0.632 RESID 50 (Q): CB 28.084 28.084 28.029 0.055 RESID 50 (Q): H 8.342 8.342 7.907 0.435 RESID 51 (D): N 120.826 120.826 120.743 0.083 RESID 51 (D): C 178.224 178.224 179.022 -0.798 RESID 51 (D): CA 57.228 57.228 57.305 -0.077 RESID 51 (D): CB 40.617 40.617 40.448 0.169 RESID 51 (D): H 7.919 7.919 7.675 0.244 RESID 52 (L): N 120.317 120.317 120.076 0.241 RESID 52 (L): C 178.982 178.982 179.098 -0.116 RESID 52 (L): CA 57.690 57.690 57.982 -0.292 RESID 52 (L): CB 39.442 39.442 41.755 -2.313 RESID 52 (L): H 8.039 8.039 8.345 -0.306 RESID 53 (N): N 118.163 118.163 117.440 0.723 RESID 53 (N): C 178.149 178.149 177.629 0.520 RESID 53 (N): CA 56.040 56.040 56.163 -0.123 RESID 53 (N): CB 36.716 36.716 38.483 -1.767 RESID 53 (N): H 8.595 8.595 8.370 0.225 RESID 54 (T): N 120.183 120.183 118.000 2.183 RESID 54 (T): C 177.093 177.093 176.863 0.230 RESID 54 (T): CA 66.747 66.747 66.840 -0.093 RESID 54 (T): CB 67.605 67.605 68.794 -1.189 RESID 54 (T): H 8.362 8.362 8.000 0.362 RESID 55 (M): N 120.374 120.374 120.247 0.127 RESID 55 (M): C 179.477 179.477 179.390 0.087 RESID 55 (M): CA 59.922 59.922 59.553 0.368 RESID 55 (M): CB 32.091 32.091 32.520 -0.429 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.934 0.100 RESID 56 (L): C 178.977 178.977 179.082 -0.105 RESID 56 (L): CA 57.690 57.690 58.169 -0.479 RESID 56 (L): CB 40.223 40.223 41.416 -1.193 RESID 56 (L): H 8.525 8.525 8.064 0.461 RESID 57 (N): N 116.447 116.447 117.487 -1.040 RESID 57 (N): C 177.102 177.102 177.293 -0.191 RESID 57 (N): CA 54.773 54.773 56.338 -1.565 RESID 57 (N): CB 37.490 37.490 38.624 -1.134 RESID 57 (N): H 8.375 8.375 8.565 -0.190 RESID 58 (T): N 111.724 111.724 115.125 -3.401 RESID 58 (T): C 174.958 174.958 175.934 -0.976 RESID 58 (T): CA 63.653 63.653 65.266 -1.613 RESID 58 (T): CB 68.986 68.986 69.141 -0.155 RESID 58 (T): H 7.483 7.483 7.831 -0.348 RESID 59 (V): N 120.153 120.153 115.046 5.107 RESID 59 (V): C 175.994 175.994 177.026 -1.032 RESID 59 (V): CA 62.564 62.564 60.549 2.015 RESID 59 (V): CB 30.523 30.523 31.821 -1.298 RESID 59 (V): H 7.307 7.307 7.531 -0.224 RESID 60 (G): N 113.309 113.309 110.812 2.497 RESID 60 (G): C 174.472 174.472 175.294 -0.822 RESID 60 (G): CA 44.892 44.892 47.300 -2.408 RESID 60 (G): H 8.197 8.197 7.583 0.614 RESID 61 (G): N 108.981 108.981 108.492 0.489 RESID 61 (G): C 173.931 173.931 175.344 -1.413 RESID 61 (G): CA 44.938 44.938 45.971 -1.032 RESID 61 (G): H 8.205 8.205 8.374 -0.169 RESID 62 (H): N 119.423 119.423 122.092 -2.669 RESID 62 (H): CA 55.375 55.375 55.812 -0.437 RESID 62 (H): CB 28.338 28.338 27.567 0.771 RESID 62 (H): H 8.249 8.249 7.723 0.526 RESID 63 (Q): N 120.112 120.112 124.935 -4.823 RESID 63 (Q): C 178.619 178.619 177.524 1.095 RESID 63 (Q): CA 60.016 60.016 59.644 0.372 RESID 63 (Q): CB 27.470 27.470 28.919 -1.450 RESID 63 (Q): H 8.312 8.312 7.934 0.378 RESID 64 (A): N 122.070 122.070 121.923 0.147 RESID 64 (A): C 180.645 180.645 179.252 1.393 RESID 64 (A): CA 54.363 54.363 54.881 -0.518 RESID 64 (A): CB 16.830 16.830 17.931 -1.101 RESID 64 (A): H 8.646 8.646 8.439 0.207 RESID 65 (A): N 122.101 122.101 121.806 0.295 RESID 65 (A): C 179.165 179.165 179.199 -0.034 RESID 65 (A): CA 54.323 54.323 54.849 -0.526 RESID 65 (A): CB 17.403 17.403 18.382 -0.979 RESID 65 (A): H 7.938 7.938 8.174 -0.236 RESID 66 (M): N 115.922 115.922 118.935 -3.013 RESID 66 (M): C 179.437 179.437 178.033 1.404 RESID 66 (M): CA 56.210 56.210 58.971 -2.761 RESID 66 (M): CB 29.680 29.680 32.551 -2.871 RESID 66 (M): H 8.328 8.328 8.452 -0.124 RESID 67 (Q): N 120.598 120.598 119.579 1.019 RESID 67 (Q): C 178.374 178.374 178.446 -0.072 RESID 67 (Q): CA 58.420 58.420 59.129 -0.709 RESID 67 (Q): CB 26.882 26.882 28.654 -1.772 RESID 67 (Q): H 8.174 8.174 8.126 0.048 RESID 68 (M): N 119.693 119.693 118.283 1.410 RESID 68 (M): C 179.669 179.669 178.984 0.685 RESID 68 (M): CA 58.406 58.406 57.564 0.842 RESID 68 (M): CB 31.717 31.717 32.019 -0.302 RESID 68 (M): H 7.557 7.557 7.704 -0.147 RESID 69 (L): N 123.248 123.248 120.019 3.229 RESID 69 (L): C 178.454 178.454 178.923 -0.469 RESID 69 (L): CA 58.521 58.521 58.015 0.506 RESID 69 (L): CB 40.712 40.712 41.145 -0.433 RESID 69 (L): H 8.287 8.287 8.465 -0.178 RESID 70 (K): N 119.528 119.528 120.414 -0.886 RESID 70 (K): C 178.891 178.891 178.704 0.187 RESID 70 (K): CA 59.369 59.369 60.327 -0.958 RESID 70 (K): CB 30.800 30.800 32.305 -1.505 RESID 70 (K): H 8.306 8.306 8.372 -0.066 RESID 71 (E): N 119.059 119.059 118.101 0.958 RESID 71 (E): C 179.464 179.464 179.248 0.216 RESID 71 (E): CA 59.103 59.103 59.377 -0.274 RESID 71 (E): CB 28.395 28.395 29.581 -1.186 RESID 71 (E): H 8.163 8.163 7.953 0.210 RESID 72 (T): N 117.976 117.976 117.325 0.651 RESID 72 (T): C 175.916 175.916 176.347 -0.431 RESID 72 (T): CA 66.907 66.907 67.298 -0.391 RESID 72 (T): CB 68.163 68.163 68.774 -0.611 RESID 72 (T): H 7.794 7.794 7.701 0.093 RESID 73 (I): N 122.293 122.293 121.362 0.931 RESID 73 (I): C 176.844 176.844 177.575 -0.731 RESID 73 (I): CA 65.347 65.347 66.044 -0.697 RESID 73 (I): CB 37.020 37.020 37.895 -0.875 RESID 73 (I): H 8.260 8.260 8.506 -0.246 RESID 74 (N): N 116.956 116.956 117.646 -0.690 RESID 74 (N): C 178.642 178.642 177.440 1.202 RESID 74 (N): CA 55.588 55.588 56.550 -0.962 RESID 74 (N): CB 37.023 37.023 38.348 -1.325 RESID 74 (N): H 8.165 8.165 8.527 -0.362 RESID 75 (E): N 122.128 122.128 120.303 1.825 RESID 75 (E): C 179.549 179.549 178.658 0.891 RESID 75 (E): CA 58.896 58.896 59.339 -0.443 RESID 75 (E): CB 28.408 28.408 29.423 -1.015 RESID 75 (E): H 7.915 7.915 7.865 0.050 RESID 76 (E): N 120.857 120.857 118.717 2.140 RESID 76 (E): C 179.419 179.419 178.452 0.967 RESID 76 (E): CA 57.647 57.647 58.317 -0.670 RESID 76 (E): CB 26.078 26.078 28.373 -2.295 RESID 76 (E): H 8.090 8.090 8.097 -0.007 RESID 77 (A): N 124.318 124.318 121.285 3.033 RESID 77 (A): C 178.886 178.886 179.587 -0.701 RESID 77 (A): CA 54.437 54.437 54.875 -0.438 RESID 77 (A): CB 16.640 16.640 17.985 -1.345 RESID 77 (A): H 8.246 8.246 7.937 0.309 RESID 78 (A): N 119.667 119.667 120.270 -0.603 RESID 78 (A): C 181.374 181.374 179.687 1.687 RESID 78 (A): CA 54.261 54.261 54.918 -0.657 RESID 78 (A): CB 16.777 16.777 18.244 -1.467 RESID 78 (A): H 7.439 7.439 7.640 -0.201 RESID 79 (E): N 121.472 121.472 118.507 2.965 RESID 79 (E): C 178.435 178.435 178.468 -0.033 RESID 79 (E): CA 58.099 58.099 58.577 -0.478 RESID 79 (E): CB 28.086 28.086 29.333 -1.247 RESID 79 (E): H 7.696 7.696 7.644 0.052 RESID 80 (W): N 121.572 121.572 122.944 -1.372 RESID 80 (W): C 179.617 179.617 177.855 1.762 RESID 80 (W): CA 61.361 61.361 60.747 0.614 RESID 80 (W): CB 28.839 28.839 29.555 -0.716 RESID 80 (W): H 8.413 8.413 8.847 -0.434 RESID 81 (D): N 120.002 120.002 119.570 0.432 RESID 81 (D): C 178.558 178.558 178.225 0.333 RESID 81 (D): CA 57.136 57.136 56.868 0.268 RESID 81 (D): CB 38.951 38.951 40.416 -1.465 RESID 81 (D): H 8.161 8.161 8.177 -0.016 RESID 82 (R): N 121.010 121.010 118.867 2.143 RESID 82 (R): C 178.218 178.218 178.550 -0.332 RESID 82 (R): CA 58.773 58.773 58.202 0.571 RESID 82 (R): CB 29.605 29.605 30.046 -0.441 RESID 82 (R): H 7.766 7.766 7.344 0.422 RESID 83 (L): N 117.107 117.107 117.192 -0.085 RESID 83 (L): C 176.303 176.303 176.743 -0.440 RESID 83 (L): CA 54.728 54.728 56.436 -1.708 RESID 83 (L): CB 41.570 41.570 42.464 -0.894 RESID 83 (L): H 7.525 7.525 7.678 -0.153 RESID 84 (H): N 117.358 117.358 115.640 1.718 RESID 84 (H): CA 52.667 52.667 52.630 0.037 RESID 84 (H): CB 26.492 26.492 28.588 -2.096 RESID 84 (H): H 7.603 7.603 7.674 -0.071 RESID 85 (P): C 177.121 177.121 176.597 0.524 RESID 85 (P): CA 62.693 62.693 62.447 0.246 RESID 85 (P): CB 30.970 30.970 32.308 -1.338 RESID 86 (V): N 121.059 121.059 120.000 1.059 RESID 86 (V): C 176.303 176.303 175.349 0.954 RESID 86 (V): CA 61.702 61.702 62.547 -0.845 RESID 86 (V): CB 31.957 31.957 32.187 -0.230 RESID 86 (V): H 8.126 8.126 8.250 -0.124 RESID 87 (H): N 125.415 125.415 125.348 0.067 RESID 87 (H): CA 55.425 55.425 55.471 -0.046 RESID 87 (H): CB 29.192 29.192 30.299 -1.107 RESID 87 (H): H 8.746 8.746 8.387 0.359 RESID 88 (A): N 127.648 127.648 128.127 -0.479 RESID 88 (A): C 177.480 177.480 177.712 -0.232 RESID 88 (A): CA 51.855 51.855 52.604 -0.749 RESID 88 (A): CB 18.400 18.400 19.322 -0.922 RESID 88 (A): H 8.377 8.377 8.512 -0.135 RESID 89 (G): N 109.302 109.302 109.337 -0.035 RESID 89 (G): C 171.236 171.236 173.014 -1.778 RESID 89 (G): CA 43.948 43.948 43.971 -0.023 RESID 89 (G): H 7.929 7.929 8.250 -0.321 RESID 90 (P): C 176.953 176.953 176.389 0.564 RESID 90 (P): CA 62.511 62.511 62.456 0.055 RESID 90 (P): CB 31.228 31.228 32.411 -1.183 RESID 91 (I): N 122.181 122.181 122.104 0.077 RESID 91 (I): C 175.776 175.776 176.129 -0.353 RESID 91 (I): CA 59.711 59.711 59.783 -0.072 RESID 91 (I): CB 37.679 37.679 37.882 -0.202 RESID 91 (I): H 8.239 8.239 8.201 0.038 RESID 92 (A): N 130.746 130.746 130.605 0.141 RESID 92 (A): C 175.049 175.049 176.944 -1.895 RESID 92 (A): CA 50.054 50.054 50.927 -0.873 RESID 92 (A): CB 17.059 17.059 18.509 -1.450 RESID 92 (A): H 8.260 8.260 8.367 -0.107 RESID 93 (P): C 178.165 178.165 177.185 0.980 RESID 93 (P): CA 63.580 63.580 64.457 -0.877 RESID 93 (P): CB 30.598 30.598 31.847 -1.249 RESID 94 (G): N 112.275 112.275 103.655 8.620 RESID 94 (G): C 174.269 174.269 174.032 0.237 RESID 94 (G): CA 44.895 44.895 44.947 -0.052 RESID 94 (G): H 8.610 8.610 8.124 0.486 RESID 95 (Q): N 120.052 120.052 118.568 1.484 RESID 95 (Q): C 175.195 175.195 175.122 0.073 RESID 95 (Q): CA 54.175 54.175 54.367 -0.192 RESID 95 (Q): CB 28.925 28.925 31.503 -2.578 RESID 95 (Q): H 7.785 7.785 7.885 -0.100 RESID 96 (M): N 121.572 121.572 120.282 1.290 RESID 96 (M): C 176.072 176.072 175.386 0.686 RESID 96 (M): CA 54.297 54.297 54.144 0.153 RESID 96 (M): CB 33.491 33.491 35.081 -1.590 RESID 96 (M): H 8.414 8.414 8.389 0.025 RESID 97 (R): N 123.907 123.907 127.258 -3.351 RESID 97 (R): C 174.875 174.875 175.724 -0.849 RESID 97 (R): CA 54.851 54.851 56.658 -1.807 RESID 97 (R): CB 29.102 29.102 31.370 -2.268 RESID 97 (R): H 8.664 8.664 8.550 0.114 RESID 98 (E): N 123.482 123.482 124.535 -1.053 RESID 98 (E): C 174.698 174.698 175.247 -0.549 RESID 98 (E): CA 53.830 53.830 54.752 -0.922 RESID 98 (E): CB 28.870 28.870 29.753 -0.882 RESID 98 (E): H 8.642 8.642 8.782 -0.140 RESID 99 (P): C 177.311 177.311 176.490 0.821 RESID 99 (P): CA 62.255 62.255 62.066 0.189 RESID 100 (R): N 122.208 122.208 120.444 1.764 RESID 100 (R): C 178.541 178.541 178.479 0.062 RESID 100 (R): CA 52.801 52.801 55.129 -2.328 RESID 100 (R): CB 29.642 29.642 31.745 -2.103 RESID 100 (R): H 9.697 9.697 8.825 0.872 RESID 101 (G): N 117.170 117.170 109.268 7.902 RESID 101 (G): C 176.082 176.082 176.069 0.013 RESID 101 (G): CA 48.020 48.020 47.336 0.684 RESID 101 (G): H 11.573 11.573 9.276 2.297 RESID 102 (S): N 115.094 115.094 115.545 -0.451 RESID 102 (S): C 176.937 176.937 175.808 1.129 RESID 102 (S): CA 60.434 60.434 61.143 -0.709 RESID 102 (S): CB 61.273 61.273 62.271 -0.998 RESID 102 (S): H 9.196 9.196 8.421 0.775 RESID 103 (D): N 123.328 123.328 123.773 -0.445 RESID 103 (D): C 179.792 179.792 178.056 1.736 RESID 103 (D): CA 56.436 56.436 57.024 -0.588 RESID 103 (D): CB 40.620 40.620 40.371 0.249 RESID 103 (D): H 7.310 7.310 7.335 -0.025 RESID 104 (I): N 126.102 126.102 119.025 7.077 RESID 104 (I): C 172.720 172.720 176.502 -3.782 RESID 104 (I): CA 65.307 65.307 63.982 1.325 RESID 104 (I): CB 35.733 35.733 37.411 -1.678 RESID 104 (I): H 7.372 7.372 7.414 -0.042 RESID 105 (A): N 112.554 112.554 118.232 -5.678 RESID 105 (A): C 177.247 177.247 177.564 -0.317 RESID 105 (A): CA 50.100 50.100 51.626 -1.526 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.536 -0.632 RESID 106 (G): N 102.538 102.538 106.863 -4.325 RESID 106 (G): C 173.806 173.806 175.569 -1.763 RESID 106 (G): CA 44.927 44.927 45.737 -0.810 RESID 106 (G): H 6.898 6.898 7.259 -0.361 RESID 107 (T): N 113.544 113.544 114.894 -1.350 RESID 107 (T): C 177.016 177.016 175.791 1.225 RESID 107 (T): CA 63.516 63.516 64.987 -1.471 RESID 107 (T): CB 68.163 68.163 68.905 -0.742 RESID 107 (T): H 8.163 8.163 7.921 0.242 RESID 108 (T): N 106.573 106.573 111.981 -5.408 RESID 108 (T): C 173.268 173.268 173.982 -0.714 RESID 108 (T): CA 60.605 60.605 61.760 -1.155 RESID 108 (T): CB 68.841 68.841 69.753 -0.912 RESID 108 (T): H 7.075 7.075 7.589 -0.514 RESID 109 (S): N 112.536 112.536 116.129 -3.593 RESID 109 (S): C 174.094 174.094 173.187 0.907 RESID 109 (S): CA 53.701 53.701 57.295 -3.594 RESID 109 (S): CB 65.895 65.895 64.689 1.206 RESID 109 (S): H 7.060 7.060 7.910 -0.850 RESID 110 (T): N 113.004 113.004 116.837 -3.833 RESID 110 (T): C 175.876 175.876 175.455 0.421 RESID 110 (T): CA 59.162 59.162 61.649 -2.487 RESID 110 (T): CB 70.769 70.769 70.229 0.540 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.666 -2.699 RESID 111 (L): C 178.174 178.174 178.391 -0.217 RESID 111 (L): CA 56.860 56.860 58.003 -1.143 RESID 111 (L): CB 39.984 39.984 41.606 -1.622 RESID 111 (L): H 8.741 8.741 8.604 0.137 RESID 112 (Q): N 116.024 116.024 117.914 -1.890 RESID 112 (Q): C 179.694 179.694 177.988 1.706 RESID 112 (Q): CA 59.104 59.104 59.708 -0.604 RESID 112 (Q): CB 26.831 26.831 27.754 -0.923 RESID 112 (Q): H 8.081 8.081 8.737 -0.656 RESID 113 (E): N 121.141 121.141 118.669 2.472 RESID 113 (E): C 177.759 177.759 179.035 -1.276 RESID 113 (E): CA 58.358 58.358 59.597 -1.239 RESID 113 (E): CB 28.283 28.283 28.850 -0.567 RESID 113 (E): H 7.593 7.593 8.467 -0.874 RESID 114 (Q): N 118.198 118.198 119.522 -1.324 RESID 114 (Q): C 178.242 178.242 178.782 -0.540 RESID 114 (Q): CA 59.583 59.583 59.395 0.188 RESID 114 (Q): CB 26.944 26.944 28.910 -1.966 RESID 114 (Q): H 7.933 7.933 8.214 -0.281 RESID 115 (I): N 118.448 118.448 120.028 -1.580 RESID 115 (I): C 179.560 179.560 178.158 1.402 RESID 115 (I): CA 65.155 65.155 64.939 0.216 RESID 115 (I): CB 37.279 37.279 37.702 -0.423 RESID 115 (I): H 8.568 8.568 8.633 -0.065 RESID 116 (G): N 111.302 111.302 107.994 3.308 RESID 116 (G): C 176.050 176.050 176.782 -0.732 RESID 116 (G): CA 46.771 46.771 46.906 -0.135 RESID 116 (G): H 8.091 8.091 8.215 -0.124 RESID 117 (W): N 121.876 121.876 123.459 -1.583 RESID 117 (W): C 178.942 178.942 178.241 0.701 RESID 117 (W): CA 61.621 61.621 59.709 1.912 RESID 117 (W): CB 26.857 26.857 29.307 -2.450 RESID 117 (W): H 8.199 8.199 8.045 0.154 RESID 118 (M): N 116.528 116.528 117.686 -1.158 RESID 118 (M): C 177.384 177.384 177.263 0.121 RESID 118 (M): CA 59.275 59.275 58.850 0.425 RESID 118 (M): CB 33.959 33.959 33.033 0.926 RESID 118 (M): H 8.442 8.442 8.345 0.097 RESID 119 (T): N 105.036 105.036 109.297 -4.261 RESID 119 (T): C 173.698 173.698 174.469 -0.771 RESID 119 (T): CA 60.667 60.667 61.488 -0.821 RESID 119 (T): CB 69.513 69.513 69.649 -0.136 RESID 119 (T): H 7.840 7.840 7.841 -0.001 RESID 120 (H): N 123.828 123.828 123.698 0.130 RESID 120 (H): CA 56.865 56.865 57.191 -0.326 RESID 120 (H): CB 28.064 28.064 31.157 -3.093 RESID 120 (H): H 7.160 7.160 7.749 -0.589 RESID 121 (N): N 119.862 119.862 120.607 -0.745 RESID 121 (N): C 172.676 172.676 174.010 -1.334 RESID 121 (N): CA 48.832 48.832 51.306 -2.474 RESID 121 (N): CB 39.097 39.097 38.445 0.652 RESID 121 (N): H 7.310 7.310 7.959 -0.649 RESID 123 (P): C 177.534 177.534 176.225 1.309 RESID 123 (P): CA 63.741 63.741 63.206 0.535 RESID 123 (P): CB 31.775 31.775 32.204 -0.429 RESID 124 (I): N 122.925 122.925 122.371 0.554 RESID 124 (I): C 176.283 176.283 174.700 1.583 RESID 124 (I): CA 58.730 58.730 58.004 0.726 RESID 124 (I): CB 37.233 37.233 38.356 -1.123 RESID 124 (I): H 8.174 8.174 8.549 -0.375 RESID 125 (P): C 176.868 176.868 176.960 -0.092 RESID 125 (P): CA 62.385 62.385 62.002 0.383 RESID 125 (P): CB 27.782 27.782 30.041 -2.259 RESID 126 (V): N 116.272 116.272 119.088 -2.816 RESID 126 (V): C 176.584 176.584 177.221 -0.637 RESID 126 (V): CA 65.369 65.369 65.544 -0.175 RESID 126 (V): CB 29.835 29.835 30.652 -0.818 RESID 126 (V): H 8.968 8.968 8.040 0.928 RESID 127 (G): N 106.453 106.453 108.317 -1.864 RESID 127 (G): C 174.703 174.703 175.645 -0.942 RESID 127 (G): CA 46.759 46.759 47.251 -0.492 RESID 127 (G): H 7.649 7.649 8.356 -0.707 RESID 128 (E): N 121.659 121.659 122.054 -0.395 RESID 128 (E): C 179.564 179.564 178.803 0.761 RESID 128 (E): CA 57.803 57.803 58.991 -1.188 RESID 128 (E): CB 28.427 28.427 29.483 -1.056 RESID 128 (E): H 7.491 7.491 7.577 -0.086 RESID 129 (I): N 121.519 121.519 120.120 1.399 RESID 129 (I): C 176.160 176.160 177.322 -1.162 RESID 129 (I): CA 64.796 64.796 64.986 -0.190 RESID 129 (I): CB 37.048 37.048 37.619 -0.571 RESID 129 (I): H 7.994 7.994 7.948 0.046 RESID 130 (Y): N 117.160 117.160 119.470 -2.310 RESID 130 (Y): C 178.253 178.253 177.093 1.160 RESID 130 (Y): CA 55.169 55.169 59.838 -4.669 RESID 130 (Y): CB 35.832 35.832 37.798 -1.966 RESID 130 (Y): H 7.161 7.161 7.647 -0.486 RESID 131 (K): N 116.788 116.788 119.488 -2.700 RESID 131 (K): C 177.725 177.725 178.556 -0.831 RESID 131 (K): CA 59.987 59.987 59.751 0.236 RESID 131 (K): CB 31.065 31.065 32.168 -1.103 RESID 131 (K): H 7.892 7.892 7.824 0.068 RESID 132 (R): N 118.026 118.026 119.632 -1.606 RESID 132 (R): C 179.174 179.174 178.720 0.454 RESID 132 (R): CA 59.443 59.443 59.547 -0.104 RESID 132 (R): CB 28.352 28.352 29.986 -1.634 RESID 132 (R): H 7.443 7.443 7.781 -0.338 RESID 133 (W): N 122.221 122.221 118.594 3.627 RESID 133 (W): C 178.412 178.412 178.953 -0.541 RESID 133 (W): CA 57.964 57.964 58.838 -0.874 RESID 133 (W): CB 28.473 28.473 28.613 -0.140 RESID 133 (W): H 7.838 7.838 7.547 0.291 RESID 134 (I): N 119.651 119.651 120.003 -0.352 RESID 134 (I): C 178.206 178.206 178.259 -0.053 RESID 134 (I): CA 64.967 64.967 65.780 -0.813 RESID 134 (I): CB 36.899 36.899 37.450 -0.551 RESID 134 (I): H 8.356 8.356 7.909 0.447 RESID 135 (I): N 121.563 121.563 120.005 1.558 RESID 135 (I): C 178.458 178.458 178.082 0.376 RESID 135 (I): CA 65.746 65.746 65.365 0.381 RESID 135 (I): CB 36.587 36.587 37.680 -1.093 RESID 135 (I): H 8.721 8.721 8.120 0.601 RESID 136 (L): N 122.910 122.910 120.904 2.006 RESID 136 (L): C 180.667 180.667 178.839 1.828 RESID 136 (L): CA 58.362 58.362 58.038 0.324 RESID 136 (L): CB 40.278 40.278 41.375 -1.097 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.300 108.300 106.755 1.545 RESID 137 (G): C 175.559 175.559 176.129 -0.570 RESID 137 (G): CA 47.114 47.114 47.152 -0.038 RESID 137 (G): H 8.104 8.104 7.990 0.114 RESID 138 (L): N 123.101 123.101 122.541 0.560 RESID 138 (L): C 178.850 178.850 178.630 0.220 RESID 138 (L): CA 57.568 57.568 57.737 -0.169 RESID 138 (L): CB 40.986 40.986 41.576 -0.590 RESID 138 (L): H 9.333 9.333 8.320 1.013 RESID 139 (N): N 117.852 117.852 117.647 0.205 RESID 139 (N): C 177.742 177.742 177.357 0.385 RESID 139 (N): CA 56.533 56.533 56.524 0.009 RESID 139 (N): CB 38.540 38.540 38.351 0.189 RESID 139 (N): H 8.600 8.600 8.319 0.281 RESID 140 (K): N 119.693 119.693 120.526 -0.833 RESID 140 (K): C 178.941 178.941 179.069 -0.128 RESID 140 (K): CA 59.532 59.532 58.538 0.994 RESID 140 (K): CB 31.590 31.590 32.032 -0.442 RESID 140 (K): H 7.498 7.498 7.559 -0.061 RESID 141 (I): N 120.496 120.496 120.487 0.009 RESID 141 (I): C 178.242 178.242 177.518 0.724 RESID 141 (I): CA 64.715 64.715 65.553 -0.838 RESID 141 (I): CB 37.361 37.361 38.041 -0.680 RESID 141 (I): H 7.830 7.830 7.842 -0.012 RESID 142 (V): N 118.907 118.907 120.591 -1.684 RESID 142 (V): C 178.837 178.837 176.747 2.090 RESID 142 (V): CA 65.073 65.073 65.928 -0.855 RESID 142 (V): CB 30.815 30.815 32.007 -1.192 RESID 142 (V): H 8.405 8.405 8.139 0.266 RESID 143 (R): N 118.053 118.053 117.106 0.947 RESID 143 (R): C 177.905 177.905 178.326 -0.421 RESID 143 (R): CA 57.985 57.985 58.645 -0.660 RESID 143 (R): CB 29.022 29.022 30.408 -1.386 RESID 143 (R): H 7.497 7.497 7.894 -0.397 RESID 144 (M): N 117.938 117.938 118.355 -0.417 RESID 144 (M): C 177.038 177.038 176.995 0.043 RESID 144 (M): CA 57.002 57.002 58.337 -1.335 RESID 144 (M): CB 31.937 31.937 33.890 -1.953 RESID 144 (M): H 7.794 7.794 7.586 0.208 RESID 145 (Y): N 117.996 117.996 121.377 -3.381 RESID 145 (Y): C 175.823 175.823 173.915 1.908 RESID 145 (Y): CA 58.392 58.392 57.250 1.142 RESID 145 (Y): CB 38.055 38.055 36.539 1.516 RESID 145 (Y): H 7.957 7.957 7.992 -0.035 RESID 146 (S): N 117.703 117.703 118.907 -1.204 RESID 146 (S): CA 55.843 55.843 54.632 1.211 RESID 146 (S): CB 62.819 62.819 62.778 0.041 RESID 146 (S): H 7.816 7.816 7.668 0.148 RESID 147 (P): C 177.307 177.307 176.776 0.531 RESID 147 (P): CA 62.982 62.982 62.492 0.490 RESID 147 (P): CB 31.105 31.105 31.870 -0.765 RESID 148 (T): N 114.189 114.189 115.644 -1.455 RESID 148 (T): C 174.384 174.384 174.782 -0.398 RESID 148 (T): CA 61.754 61.754 63.959 -2.205 RESID 148 (T): CB 69.126 69.126 68.900 0.226 RESID 148 (T): H 8.243 8.243 8.250 -0.007 RESID 149 (S): N 118.039 118.039 122.240 -4.201 RESID 149 (S): C 176.049 176.049 173.515 2.534 RESID 149 (S): CA 57.084 57.084 58.120 -1.036 RESID 149 (S): CB 63.773 63.773 65.095 -1.322 RESID 149 (S): H 8.209 8.209 8.553 -0.344 RESID 150 (I): N 123.218 123.218 121.228 1.990 RESID 150 (I): C 175.838 175.838 175.534 0.304 RESID 150 (I): CA 61.409 61.409 61.979 -0.570 RESID 150 (I): CB 37.304 37.304 37.944 -0.640 RESID 150 (I): H 8.462 8.462 8.556 -0.094 RESID 151 (L): N 120.025 120.025 124.223 -4.198 RESID 151 (L): C 177.716 177.716 176.877 0.839 RESID 151 (L): CA 56.064 56.064 57.513 -1.449 RESID 151 (L): CB 40.557 40.557 41.639 -1.082 RESID 151 (L): H 7.571 7.571 8.452 -0.881 RESID 152 (D): N 116.908 116.908 114.933 1.975 RESID 152 (D): C 175.895 175.895 175.741 0.154 RESID 152 (D): CA 53.746 53.746 53.267 0.479 RESID 152 (D): CB 41.286 41.286 40.148 1.138 RESID 152 (D): H 7.630 7.630 8.504 -0.874 RESID 153 (I): N 122.319 122.319 123.930 -1.611 RESID 153 (I): C 173.853 173.853 174.831 -0.978 RESID 153 (I): CA 59.638 59.638 60.853 -1.215 RESID 153 (I): CB 34.747 34.747 35.798 -1.051 RESID 153 (I): H 7.403 7.403 7.558 -0.155 RESID 154 (R): N 124.387 124.387 126.255 -1.868 RESID 154 (R): C 175.827 175.827 175.090 0.737 RESID 154 (R): CA 53.765 53.765 53.959 -0.195 RESID 154 (R): CB 31.680 31.680 32.722 -1.042 RESID 154 (R): H 8.139 8.139 7.885 0.254 RESID 155 (Q): N 127.249 127.249 125.578 1.671 RESID 155 (Q): C 177.138 177.138 176.250 0.888 RESID 155 (Q): CA 55.402 55.402 56.212 -0.810 RESID 155 (Q): CB 26.369 26.369 29.030 -2.661 RESID 155 (Q): H 7.672 7.672 7.670 0.002 RESID 156 (G): N 116.938 116.938 113.543 3.395 RESID 156 (G): C 173.487 173.487 174.881 -1.394 RESID 156 (G): CA 44.636 44.636 43.364 1.272 RESID 156 (G): H 9.758 9.758 8.865 0.893 RESID 157 (P): C 177.032 177.032 177.519 -0.487 RESID 157 (P): CA 65.230 65.230 64.686 0.544 RESID 157 (P): CB 29.734 29.734 32.159 -2.425 RESID 158 (K): N 115.461 115.461 117.065 -1.604 RESID 158 (K): C 175.647 175.647 175.811 -0.164 RESID 158 (K): CA 53.583 53.583 55.268 -1.685 RESID 158 (K): CB 31.253 31.253 33.158 -1.905 RESID 158 (K): H 8.450 8.450 8.010 0.440 RESID 159 (E): N 126.095 126.095 121.494 4.601 RESID 159 (E): C 174.613 174.613 174.860 -0.247 RESID 159 (E): CA 53.043 53.043 53.684 -0.641 RESID 159 (E): CB 30.960 30.960 30.340 0.620 RESID 159 (E): H 6.953 6.953 7.574 -0.621 RESID 160 (P): C 177.565 177.565 176.965 0.600 RESID 160 (P): CA 62.981 62.981 63.221 -0.240 RESID 160 (P): CB 31.564 31.564 32.136 -0.573 RESID 161 (F): N 128.287 128.287 125.011 3.276 RESID 161 (F): C 176.802 176.802 176.862 -0.060 RESID 161 (F): CA 62.535 62.535 62.062 0.473 RESID 161 (F): CB 38.448 38.448 39.867 -1.419 RESID 161 (F): H 9.394 9.394 9.207 0.187 RESID 162 (R): N 116.012 116.012 117.886 -1.874 RESID 162 (R): C 177.306 177.306 177.964 -0.658 RESID 162 (R): CA 59.309 59.309 59.063 0.246 RESID 162 (R): CB 28.973 28.973 29.007 -0.034 RESID 162 (R): H 8.971 8.971 8.641 0.330 RESID 163 (D): N 119.311 119.311 120.252 -0.941 RESID 163 (D): C 178.200 178.200 177.475 0.725 RESID 163 (D): CA 56.674 56.674 56.630 0.044 RESID 163 (D): CB 39.404 39.404 40.809 -1.405 RESID 163 (D): H 6.904 6.904 7.776 -0.872 RESID 164 (Y): N 124.751 124.751 121.777 2.974 RESID 164 (Y): C 175.827 175.827 177.599 -1.772 RESID 164 (Y): CA 59.022 59.022 60.860 -1.838 RESID 164 (Y): CB 37.334 37.334 38.212 -0.879 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.897 1.554 RESID 165 (V): C 177.809 177.809 177.698 0.111 RESID 165 (V): CA 65.890 65.890 66.799 -0.909 RESID 165 (V): CB 30.516 30.516 31.092 -0.576 RESID 165 (V): H 8.199 8.199 7.969 0.230 RESID 166 (D): N 117.911 117.911 119.437 -1.526 RESID 166 (D): C 178.810 178.810 178.583 0.227 RESID 166 (D): CA 57.211 57.211 57.385 -0.174 RESID 166 (D): CB 40.419 40.419 40.596 -0.177 RESID 166 (D): H 7.436 7.436 7.767 -0.331 RESID 167 (R): N 119.417 119.417 119.491 -0.074 RESID 167 (R): C 178.956 178.956 178.687 0.269 RESID 167 (R): CA 59.500 59.500 59.028 0.472 RESID 167 (R): CB 29.748 29.748 29.825 -0.077 RESID 167 (R): H 7.846 7.846 7.923 -0.077 RESID 168 (F): N 124.802 124.802 121.497 3.305 RESID 168 (F): C 177.173 177.173 177.085 0.088 RESID 168 (F): CA 61.738 61.738 61.919 -0.181 RESID 168 (F): CB 38.397 38.397 38.771 -0.374 RESID 168 (F): H 8.937 8.937 8.576 0.361 RESID 169 (Y): N 116.773 116.773 119.540 -2.767 RESID 169 (Y): C 178.933 178.933 177.331 1.602 RESID 169 (Y): CA 62.795 62.795 61.851 0.944 RESID 169 (Y): CB 36.463 36.463 38.626 -2.163 RESID 169 (Y): H 8.588 8.588 8.713 -0.125 RESID 170 (K): N 121.137 121.137 119.618 1.519 RESID 170 (K): C 179.460 179.460 178.974 0.486 RESID 170 (K): CA 59.469 59.469 59.866 -0.397 RESID 170 (K): CB 31.416 31.416 32.301 -0.885 RESID 170 (K): H 8.188 8.188 8.354 -0.166 RESID 171 (T): N 117.164 117.164 116.434 0.730 RESID 171 (T): C 175.757 175.757 176.569 -0.812 RESID 171 (T): CA 65.985 65.985 66.151 -0.166 RESID 171 (T): CB 67.866 67.866 68.649 -0.783 RESID 171 (T): H 7.593 7.593 7.866 -0.273 RESID 172 (L): N 122.652 122.652 122.530 0.122 RESID 172 (L): C 178.272 178.272 178.093 0.179 RESID 172 (L): CA 57.093 57.093 57.525 -0.432 RESID 172 (L): CB 41.061 41.061 41.395 -0.334 RESID 172 (L): H 7.822 7.822 8.088 -0.266 RESID 173 (R): N 116.836 116.836 117.753 -0.917 RESID 173 (R): C 177.861 177.861 177.748 0.113 RESID 173 (R): CA 57.454 57.454 57.779 -0.325 RESID 173 (R): CB 28.836 28.836 29.388 -0.552 RESID 173 (R): H 7.868 7.868 7.941 -0.073 RESID 174 (A): N 122.072 122.072 118.523 3.549 RESID 174 (A): C 178.754 178.754 177.276 1.478 RESID 174 (A): CA 53.140 53.140 52.343 0.797 RESID 174 (A): CB 17.696 17.696 19.148 -1.452 RESID 174 (A): H 7.502 7.502 7.269 0.233 RESID 175 (E): N 118.608 118.608 119.602 -0.994 RESID 175 (E): CA 56.862 56.862 55.473 1.389 RESID 175 (E): CB 29.061 29.061 30.524 -1.463 RESID 175 (E): H 7.891 7.891 7.359 0.532 RESID 176 (Q): C 176.010 176.010 174.505 1.505 RESID 176 (Q): CA 55.871 55.871 54.736 1.135 RESID 176 (Q): CB 27.612 27.612 27.231 0.381 RESID 177 (A): N 123.211 123.211 124.984 -1.773 RESID 177 (A): C 177.935 177.935 176.220 1.715 RESID 177 (A): CA 52.492 52.492 51.049 1.443 RESID 177 (A): CB 18.267 18.267 21.124 -2.857 RESID 177 (A): H 7.910 7.910 7.674 0.236 RESID 178 (S): N 114.405 114.405 114.709 -0.304 RESID 178 (S): C 174.829 174.829 176.406 -1.577 RESID 178 (S): CA 57.818 57.818 57.884 -0.066 RESID 178 (S): CB 63.324 63.324 64.323 -0.999 RESID 178 (S): H 8.050 8.050 8.426 -0.376 RESID 179 (Q): N 121.601 121.601 123.216 -1.615 RESID 179 (Q): CA 56.477 56.477 58.903 -2.426 RESID 179 (Q): CB 28.612 28.612 28.769 -0.157 RESID 179 (Q): H 8.387 8.387 8.885 -0.498 RESID 182 (K): C 177.038 177.038 178.823 -1.785 RESID 183 (N): N 119.440 119.440 118.969 0.471 RESID 183 (N): C 175.535 175.535 177.086 -1.551 RESID 183 (N): CA 53.510 53.510 56.047 -2.537 RESID 183 (N): CB 38.063 38.063 38.262 -0.199 RESID 183 (N): H 8.361 8.361 8.317 0.044 RESID 184 (A): N 123.874 123.874 122.158 1.716 RESID 184 (A): C 178.395 178.395 179.471 -1.076 RESID 184 (A): CA 53.252 53.252 55.094 -1.842 RESID 184 (A): CB 18.013 18.013 18.306 -0.293 RESID 184 (A): H 8.113 8.113 7.637 0.476 RESID 185 (A): N 122.374 122.374 121.260 1.114 RESID 185 (A): C 179.011 179.011 179.400 -0.389 RESID 185 (A): CA 52.991 52.991 55.594 -2.603 RESID 185 (A): CB 17.509 17.509 18.456 -0.947 RESID 185 (A): H 8.228 8.228 7.864 0.364 RESID 186 (T): N 114.868 114.868 111.399 3.469 RESID 186 (T): C 175.524 175.524 176.598 -1.074 RESID 186 (T): CA 64.805 64.805 65.919 -1.114 RESID 186 (T): CB 68.599 68.599 68.827 -0.228 RESID 186 (T): H 8.065 8.065 8.021 0.044 RESID 187 (E): N 120.429 120.429 121.103 -0.674 RESID 187 (E): C 177.966 177.966 177.774 0.192 RESID 187 (E): CA 59.121 59.121 58.625 0.496 RESID 187 (E): CB 28.388 28.388 30.298 -1.910 RESID 187 (E): H 8.501 8.501 8.166 0.335 RESID 188 (T): N 113.138 113.138 110.019 3.119 RESID 188 (T): C 176.432 176.432 175.879 0.553 RESID 188 (T): CA 64.518 64.518 63.368 1.150 RESID 188 (T): CB 68.412 68.412 70.474 -2.062 RESID 188 (T): H 7.655 7.655 8.189 -0.534 RESID 189 (L): N 123.675 123.675 124.851 -1.176 RESID 189 (L): C 177.464 177.464 177.719 -0.255 RESID 189 (L): CA 57.020 57.020 57.946 -0.926 RESID 189 (L): CB 41.061 41.061 41.753 -0.692 RESID 189 (L): H 7.774 7.774 7.785 -0.011 RESID 190 (L): N 119.986 119.986 119.354 0.632 RESID 190 (L): C 180.380 180.380 177.886 2.494 RESID 190 (L): CA 57.020 57.020 57.340 -0.320 RESID 190 (L): CB 40.622 40.622 41.247 -0.625 RESID 190 (L): H 7.555 7.555 7.640 -0.085 RESID 191 (V): N 117.204 117.204 114.646 2.558 RESID 191 (V): C 177.419 177.419 178.807 -1.388 RESID 191 (V): CA 65.633 65.633 65.391 0.242 RESID 191 (V): CB 30.956 30.956 31.707 -0.751 RESID 191 (V): H 7.362 7.362 7.448 -0.086 RESID 192 (Q): N 117.410 117.410 121.342 -3.932 RESID 192 (Q): C 177.688 177.688 177.720 -0.032 RESID 192 (Q): CA 58.390 58.390 58.559 -0.169 RESID 192 (Q): CB 27.993 27.993 28.616 -0.623 RESID 192 (Q): H 7.833 7.833 8.572 -0.739 RESID 193 (N): N 115.828 115.828 115.264 0.564 RESID 193 (N): C 174.885 174.885 173.973 0.912 RESID 193 (N): CA 52.412 52.412 52.769 -0.357 RESID 193 (N): CB 37.762 37.762 39.172 -1.410 RESID 193 (N): H 7.754 7.754 8.444 -0.690 RESID 194 (A): N 124.973 124.973 122.735 2.238 RESID 194 (A): C 175.707 175.707 176.786 -1.079 RESID 194 (A): CA 51.299 51.299 51.926 -0.627 RESID 194 (A): CB 17.899 17.899 19.605 -1.706 RESID 194 (A): H 7.223 7.223 7.479 -0.256 RESID 195 (N): N 119.681 119.681 119.687 -0.006 RESID 195 (N): C 172.979 172.979 175.343 -2.364 RESID 195 (N): CA 50.977 50.977 52.169 -1.192 RESID 195 (N): CB 34.826 34.826 37.561 -2.735 RESID 195 (N): H 8.998 8.998 8.326 0.672 RESID 196 (P): C 178.957 178.957 178.190 0.767 RESID 196 (P): CA 66.313 66.313 66.064 0.249 RESID 196 (P): CB 31.188 31.188 31.798 -0.610 RESID 197 (D): N 115.972 115.972 116.441 -0.469 RESID 197 (D): C 179.114 179.114 178.338 0.776 RESID 197 (D): CA 56.882 56.882 56.290 0.592 RESID 197 (D): CB 40.323 40.323 40.739 -0.416 RESID 197 (D): H 7.626 7.626 8.949 -1.323 RESID 198 (C): N 116.920 116.920 120.065 -3.145 RESID 198 (C): C 176.548 176.548 176.002 0.546 RESID 198 (C): CA 63.112 63.112 61.565 1.547 RESID 198 (C): CB 27.065 27.065 27.704 -0.639 RESID 198 (C): H 8.484 8.484 8.237 0.247 RESID 199 (K): N 122.047 122.047 121.142 0.905 RESID 199 (K): C 178.115 178.115 178.574 -0.459 RESID 199 (K): CA 60.964 60.964 60.108 0.856 RESID 199 (K): CB 31.374 31.374 32.384 -1.010 RESID 199 (K): H 9.403 9.403 8.596 0.807 RESID 200 (T): N 113.368 113.368 112.634 0.734 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.766 0.453 RESID 200 (T): CB 68.305 68.305 68.415 -0.109 RESID 200 (T): H 7.513 7.513 7.699 -0.186 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.303 0.119 RESID 201 (I): CA 63.967 63.967 63.970 -0.003 RESID 201 (I): CB 37.242 37.242 37.830 -0.588 RESID 201 (I): H 6.717 6.717 7.058 -0.341 RESID 202 (L): N 119.172 119.172 120.503 -1.331 RESID 202 (L): C 180.658 180.658 178.997 1.661 RESID 202 (L): CA 57.088 57.088 57.726 -0.638 RESID 202 (L): CB 40.987 40.987 41.439 -0.452 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.261 1.103 RESID 203 (K): C 178.347 178.347 177.124 1.223 RESID 203 (K): CA 58.297 58.297 57.885 0.412 RESID 203 (K): CB 30.704 30.704 32.601 -1.897 RESID 203 (K): H 8.407 8.407 8.444 -0.037 RESID 204 (A): N 120.509 120.509 120.980 -0.471 RESID 204 (A): C 178.811 178.811 177.618 1.193 RESID 204 (A): CA 52.929 52.929 51.780 1.149 RESID 204 (A): CB 17.493 17.493 19.330 -1.837 RESID 204 (A): H 7.076 7.076 7.417 -0.341 RESID 205 (L): N 118.566 118.566 120.254 -1.688 RESID 205 (L): C 178.468 178.468 177.509 0.959 RESID 205 (L): CA 55.890 55.890 54.115 1.775 RESID 205 (L): CB 41.396 41.396 42.791 -1.395 RESID 205 (L): H 7.325 7.325 7.190 0.135 RESID 206 (G): N 104.977 104.977 107.526 -2.549 RESID 206 (G): C 171.732 171.732 175.031 -3.299 RESID 206 (G): CA 43.912 43.912 44.314 -0.402 RESID 206 (G): H 7.392 7.392 8.404 -1.012 RESID 207 (P): C 178.103 178.103 177.595 0.508 RESID 207 (P): CA 63.017 63.017 63.928 -0.911 RESID 207 (P): CB 30.945 30.945 32.108 -1.163 RESID 208 (G): N 109.990 109.990 107.010 2.980 RESID 208 (G): C 174.548 174.548 173.589 0.959 RESID 208 (G): CA 44.911 44.911 44.456 0.455 RESID 208 (G): H 8.660 8.660 8.292 0.368 RESID 209 (A): N 123.671 123.671 124.148 -0.477 RESID 209 (A): C 177.737 177.737 177.340 0.397 RESID 209 (A): CA 52.003 52.003 52.541 -0.538 RESID 209 (A): CB 18.649 18.649 19.691 -1.042 RESID 209 (A): H 7.060 7.060 7.627 -0.567 RESID 210 (T): N 113.573 113.573 117.270 -3.697 RESID 210 (T): C 175.876 175.876 175.736 0.140 RESID 210 (T): CA 59.969 59.969 61.070 -1.101 RESID 210 (T): CB 70.921 70.921 70.158 0.763 RESID 210 (T): H 8.509 8.509 8.211 0.298 RESID 211 (L): N 122.818 122.818 125.321 -2.503 RESID 211 (L): C 179.156 179.156 178.380 0.776 RESID 211 (L): CA 57.717 57.717 58.493 -0.776 RESID 211 (L): CB 40.094 40.094 41.657 -1.563 RESID 211 (L): H 8.808 8.808 8.773 0.035 RESID 212 (E): N 117.954 117.954 118.436 -0.482 RESID 212 (E): C 179.562 179.562 178.978 0.584 RESID 212 (E): CA 59.912 59.912 60.081 -0.169 RESID 212 (E): CB 28.175 28.175 28.812 -0.637 RESID 212 (E): H 8.486 8.486 8.951 -0.465 RESID 213 (E): N 120.923 120.923 119.652 1.271 RESID 213 (E): C 180.145 180.145 179.238 0.907 RESID 213 (E): CA 59.008 59.008 59.138 -0.130 RESID 213 (E): CB 28.702 28.702 29.346 -0.644 RESID 213 (E): H 7.686 7.686 7.453 0.233 RESID 214 (M): N 120.367 120.367 119.059 1.308 RESID 214 (M): C 177.479 177.479 178.466 -0.987 RESID 214 (M): CA 59.799 59.799 59.697 0.102 RESID 214 (M): CB 32.189 32.189 32.653 -0.464 RESID 214 (M): H 8.438 8.438 8.456 -0.018 RESID 215 (M): N 117.265 117.265 119.009 -1.744 RESID 215 (M): C 179.727 179.727 178.376 1.351 RESID 215 (M): CA 58.940 58.940 57.221 1.720 RESID 215 (M): CB 31.807 31.807 31.499 0.308 RESID 215 (M): H 8.680 8.680 8.437 0.243 RESID 216 (T): N 117.065 117.065 114.809 2.256 RESID 216 (T): C 176.723 176.723 177.238 -0.515 RESID 216 (T): CA 66.075 66.075 66.589 -0.514 RESID 216 (T): CB 68.120 68.120 68.635 -0.515 RESID 216 (T): H 8.238 8.238 7.959 0.279 RESID 217 (A): N 123.284 123.284 124.566 -1.282 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.444 -0.016 RESID 217 (A): CB 18.026 18.026 18.529 -0.503 RESID 217 (A): H 7.900 7.900 8.178 -0.278 RESID 218 (C): N 111.318 111.318 116.319 -5.001 RESID 218 (C): C 175.569 175.569 174.057 1.512 RESID 218 (C): CA 59.945 59.945 57.895 2.050 RESID 218 (C): CB 27.627 27.627 28.159 -0.531 RESID 218 (C): H 7.318 7.318 7.672 -0.354 RESID 219 (Q): N 122.549 122.549 121.344 1.205 RESID 219 (Q): C 176.515 176.515 176.652 -0.137 RESID 219 (Q): CA 57.863 57.863 57.459 0.404 RESID 219 (Q): CB 27.685 27.685 28.901 -1.216 RESID 219 (Q): H 7.437 7.437 7.325 0.112 RESID 220 (G): N 110.115 110.115 113.766 -3.651 RESID 220 (G): C 174.546 174.546 174.018 0.528 RESID 220 (G): CA 44.931 44.931 45.440 -0.509 RESID 220 (G): H 8.555 8.555 8.684 -0.129 N HA C CA CB H RESID 3 (V): -0.414 ----- -0.280 -1.847 -2.136 -0.116 RESID 4 (Q): 0.782 ----- 0.993 0.121 -0.819 -0.264 RESID 5 (N): 0.981 ----- 0.016 -3.422 -0.902 0.034 RESID 6 (L): -2.876 ----- 1.270 -0.249 -1.427 -0.445 RESID 7 (Q): -1.587 ----- -0.047 0.196 -0.677 -0.454 RESID 8 (G): 0.612 ----- 0.254 -0.057 ----- 0.475 RESID 9 (Q): 1.030 ----- -0.317 -1.204 -0.672 -0.182 RESID 10 (M): -1.499 ----- -0.052 -0.604 -0.677 -0.212 RESID 11 (V): -3.564 ----- 0.017 0.233 -1.679 0.053 RESID 12 (H): -1.537 ----- ----- 1.454 0.930 0.187 RESID 13 (Q): -0.833 ----- 0.131 -0.224 0.673 0.043 RESID 14 (A): -2.387 ----- 0.185 -0.606 -1.554 0.157 RESID 15 (I): -0.346 ----- -1.885 -0.287 -0.678 -0.273 RESID 16 (S): 1.224 ----- -0.009 -0.861 -1.179 -0.027 RESID 17 (P): ----- ----- 0.570 -0.389 -0.705 ----- RESID 18 (R): -0.106 ----- 0.742 -0.178 -0.613 0.236 RESID 19 (T): 1.159 ----- -0.763 -1.144 -0.725 0.226 RESID 20 (L): 0.038 ----- -0.294 -0.770 -1.273 -0.461 RESID 21 (N): -1.266 ----- -0.103 -0.973 -0.545 0.181 RESID 22 (A): -1.207 ----- ----- -0.693 -0.725 -0.339 RESID 23 (W): ----- ----- -1.768 -2.126 -0.488 ----- RESID 24 (V): 0.053 ----- 0.414 0.032 -0.545 0.086 RESID 25 (K): -3.446 ----- 0.041 -1.026 -1.530 0.176 RESID 26 (V): ----- ----- -0.352 -1.199 ----- ----- RESID 27 (V): 1.642 ----- 1.238 -0.849 -0.919 -0.151 RESID 28 (E): 0.871 ----- -0.486 -0.488 -0.488 0.589 RESID 29 (E): -2.150 ----- -0.372 -0.074 -0.354 -0.034 RESID 30 (K): -4.123 ----- 0.969 0.883 1.522 -0.011 RESID 31 (A): 0.068 ----- -3.053 -2.026 -1.705 0.412 RESID 32 (F): 0.025 ----- 0.393 2.973 -1.364 -0.137 RESID 33 (S): -5.033 ----- -1.433 0.151 -0.256 -0.360 RESID 34 (P): ----- ----- 0.439 0.373 -0.928 ----- RESID 35 (E): 0.668 ----- -0.761 -0.606 0.423 0.103 RESID 36 (V): -2.536 ----- -1.199 -1.527 -0.552 0.153 RESID 37 (I): -0.946 ----- 0.402 0.030 -1.431 -0.089 RESID 38 (P): ----- ----- 1.343 -1.041 -1.760 ----- RESID 39 (M): -0.771 ----- -1.103 0.157 -0.689 -0.588 RESID 40 (F): -0.187 ----- 1.365 -0.186 -1.234 -0.153 RESID 41 (S): 0.233 ----- 0.340 1.122 ----- 0.322 RESID 42 (A): -0.287 ----- 0.091 -0.273 -1.471 0.272 RESID 44 (S): 0.159 ----- 0.527 -0.018 -0.222 -0.219 RESID 45 (E): 2.013 ----- 0.551 0.203 -1.258 -0.177 RESID 46 (G): 3.631 ----- 0.542 0.168 ----- 0.646 RESID 47 (A): -4.632 ----- 1.176 0.671 -0.144 -0.092 RESID 48 (T): -6.534 ----- -0.099 -0.774 0.495 0.693 RESID 49 (P): ----- ----- -1.548 0.355 -1.880 ----- RESID 50 (Q): -0.873 ----- 0.989 0.632 0.055 0.435 RESID 51 (D): 0.083 ----- -0.798 -0.077 0.169 0.244 RESID 52 (L): 0.241 ----- -0.116 -0.292 -2.313 -0.306 RESID 53 (N): 0.723 ----- 0.520 -0.123 -1.767 0.225 RESID 54 (T): 2.183 ----- 0.230 -0.093 -1.189 0.362 RESID 55 (M): 0.127 ----- 0.087 0.368 -0.429 -0.077 RESID 56 (L): 0.100 ----- -0.105 -0.479 -1.193 0.461 RESID 57 (N): -1.040 ----- -0.191 -1.565 -1.134 -0.190 RESID 58 (T): -3.401 ----- -0.976 -1.613 -0.155 -0.348 RESID 59 (V): 5.107 ----- -1.032 2.015 -1.298 -0.224 RESID 60 (G): 2.497 ----- -0.822 -2.408 ----- 0.614 RESID 61 (G): 0.489 ----- -1.413 -1.032 ----- -0.169 RESID 62 (H): -2.669 ----- ----- -0.437 0.771 0.526 RESID 63 (Q): -4.823 ----- 1.095 0.372 -1.450 0.378 RESID 64 (A): 0.147 ----- 1.393 -0.518 -1.101 0.207 RESID 65 (A): 0.295 ----- -0.034 -0.526 -0.979 -0.236 RESID 66 (M): -3.013 ----- 1.404 -2.761 -2.871 -0.124 RESID 67 (Q): 1.019 ----- -0.072 -0.709 -1.772 0.048 RESID 68 (M): 1.410 ----- 0.685 0.842 -0.302 -0.147 RESID 69 (L): 3.229 ----- -0.469 0.506 -0.433 -0.178 RESID 70 (K): -0.886 ----- 0.187 -0.958 -1.505 -0.066 RESID 71 (E): 0.958 ----- 0.216 -0.274 -1.186 0.210 RESID 72 (T): 0.651 ----- -0.431 -0.391 -0.611 0.093 RESID 73 (I): 0.931 ----- -0.731 -0.697 -0.875 -0.246 RESID 74 (N): -0.690 ----- 1.202 -0.962 -1.325 -0.362 RESID 75 (E): 1.825 ----- 0.891 -0.443 -1.015 0.050 RESID 76 (E): 2.140 ----- 0.967 -0.670 -2.295 -0.007 RESID 77 (A): 3.033 ----- -0.701 -0.438 -1.345 0.309 RESID 78 (A): -0.603 ----- 1.687 -0.657 -1.467 -0.201 RESID 79 (E): 2.965 ----- -0.033 -0.478 -1.247 0.052 RESID 80 (W): -1.372 ----- 1.762 0.614 -0.716 -0.434 RESID 81 (D): 0.432 ----- 0.333 0.268 -1.465 -0.016 RESID 82 (R): 2.143 ----- -0.332 0.571 -0.441 0.422 RESID 83 (L): -0.085 ----- -0.440 -1.708 -0.894 -0.153 RESID 84 (H): 1.718 ----- ----- 0.037 -2.096 -0.071 RESID 85 (P): ----- ----- 0.524 0.246 -1.338 ----- RESID 86 (V): 1.059 ----- 0.954 -0.845 -0.230 -0.124 RESID 87 (H): 0.067 ----- ----- -0.046 -1.107 0.359 RESID 88 (A): -0.479 ----- -0.232 -0.749 -0.922 -0.135 RESID 89 (G): -0.035 ----- -1.778 -0.023 ----- -0.321 RESID 90 (P): ----- ----- 0.564 0.055 -1.183 ----- RESID 91 (I): 0.077 ----- -0.353 -0.072 -0.202 0.038 RESID 92 (A): 0.141 ----- -1.895 -0.873 -1.450 -0.107 RESID 93 (P): ----- ----- 0.980 -0.877 -1.249 ----- RESID 94 (G): 8.620 ----- 0.237 -0.052 ----- 0.486 RESID 95 (Q): 1.484 ----- 0.073 -0.192 -2.578 -0.100 RESID 96 (M): 1.290 ----- 0.686 0.153 -1.590 0.025 RESID 97 (R): -3.351 ----- -0.849 -1.807 -2.268 0.114 RESID 98 (E): -1.053 ----- -0.549 -0.922 -0.882 -0.140 RESID 99 (P): ----- ----- 0.821 0.189 ----- ----- RESID 100 (R): 1.764 ----- 0.062 -2.328 -2.103 0.872 RESID 101 (G): 7.902 ----- 0.013 0.684 ----- 2.297 RESID 102 (S): -0.451 ----- 1.129 -0.709 -0.998 0.775 RESID 103 (D): -0.445 ----- 1.736 -0.588 0.249 -0.025 RESID 104 (I): 7.077 ----- -3.782 1.325 -1.678 -0.042 RESID 105 (A): -5.678 ----- -0.317 -1.526 -1.543 -0.632 RESID 106 (G): -4.325 ----- -1.763 -0.810 ----- -0.361 RESID 107 (T): -1.350 ----- 1.225 -1.471 -0.742 0.242 RESID 108 (T): -5.408 ----- -0.714 -1.155 -0.912 -0.514 RESID 109 (S): -3.593 ----- 0.907 -3.594 1.206 -0.850 RESID 110 (T): -3.833 ----- 0.421 -2.487 0.540 0.458 RESID 111 (L): -2.699 ----- -0.217 -1.143 -1.622 0.137 RESID 112 (Q): -1.890 ----- 1.706 -0.604 -0.923 -0.656 RESID 113 (E): 2.472 ----- -1.276 -1.239 -0.567 -0.874 RESID 114 (Q): -1.324 ----- -0.540 0.188 -1.966 -0.281 RESID 115 (I): -1.580 ----- 1.402 0.216 -0.423 -0.065 RESID 116 (G): 3.308 ----- -0.732 -0.135 ----- -0.124 RESID 117 (W): -1.583 ----- 0.701 1.912 -2.450 0.154 RESID 118 (M): -1.158 ----- 0.121 0.425 0.926 0.097 RESID 119 (T): -4.261 ----- -0.771 -0.821 -0.136 -0.001 RESID 120 (H): 0.130 ----- ----- -0.326 -3.093 -0.589 RESID 121 (N): -0.745 ----- -1.334 -2.474 0.652 -0.649 RESID 123 (P): ----- ----- 1.309 0.535 -0.429 ----- RESID 124 (I): 0.554 ----- 1.583 0.726 -1.123 -0.375 RESID 125 (P): ----- ----- -0.092 0.383 -2.259 ----- RESID 126 (V): -2.816 ----- -0.637 -0.175 -0.818 0.928 RESID 127 (G): -1.864 ----- -0.942 -0.492 ----- -0.707 RESID 128 (E): -0.395 ----- 0.761 -1.188 -1.056 -0.086 RESID 129 (I): 1.399 ----- -1.162 -0.190 -0.571 0.046 RESID 130 (Y): -2.310 ----- 1.160 -4.669 -1.966 -0.486 RESID 131 (K): -2.700 ----- -0.831 0.236 -1.103 0.068 RESID 132 (R): -1.606 ----- 0.454 -0.104 -1.634 -0.338 RESID 133 (W): 3.627 ----- -0.541 -0.874 -0.140 0.291 RESID 134 (I): -0.352 ----- -0.053 -0.813 -0.551 0.447 RESID 135 (I): 1.558 ----- 0.376 0.381 -1.093 0.601 RESID 136 (L): 2.006 ----- 1.828 0.324 -1.097 -0.020 RESID 137 (G): 1.545 ----- -0.570 -0.038 ----- 0.114 RESID 138 (L): 0.560 ----- 0.220 -0.169 -0.590 1.013 RESID 139 (N): 0.205 ----- 0.385 0.009 0.189 0.281 RESID 140 (K): -0.833 ----- -0.128 0.994 -0.442 -0.061 RESID 141 (I): 0.009 ----- 0.724 -0.838 -0.680 -0.012 RESID 142 (V): -1.684 ----- 2.090 -0.855 -1.192 0.266 RESID 143 (R): 0.947 ----- -0.421 -0.660 -1.386 -0.397 RESID 144 (M): -0.417 ----- 0.043 -1.335 -1.953 0.208 RESID 145 (Y): -3.381 ----- 1.908 1.142 1.516 -0.035 RESID 146 (S): -1.204 ----- ----- 1.211 0.041 0.148 RESID 147 (P): ----- ----- 0.531 0.490 -0.765 ----- RESID 148 (T): -1.455 ----- -0.398 -2.205 0.226 -0.007 RESID 149 (S): -4.201 ----- 2.534 -1.036 -1.322 -0.344 RESID 150 (I): 1.990 ----- 0.304 -0.570 -0.640 -0.094 RESID 151 (L): -4.198 ----- 0.839 -1.449 -1.082 -0.881 RESID 152 (D): 1.975 ----- 0.154 0.479 1.138 -0.874 RESID 153 (I): -1.611 ----- -0.978 -1.215 -1.051 -0.155 RESID 154 (R): -1.868 ----- 0.737 -0.195 -1.042 0.254 RESID 155 (Q): 1.671 ----- 0.888 -0.810 -2.661 0.002 RESID 156 (G): 3.395 ----- -1.394 1.272 ----- 0.893 RESID 157 (P): ----- ----- -0.487 0.544 -2.425 ----- RESID 158 (K): -1.604 ----- -0.164 -1.685 -1.905 0.440 RESID 159 (E): 4.601 ----- -0.247 -0.641 0.620 -0.621 RESID 160 (P): ----- ----- 0.600 -0.240 -0.573 ----- RESID 161 (F): 3.276 ----- -0.060 0.473 -1.419 0.187 RESID 162 (R): -1.874 ----- -0.658 0.246 -0.034 0.330 RESID 163 (D): -0.941 ----- 0.725 0.044 -1.405 -0.872 RESID 164 (Y): 2.974 ----- -1.772 -1.838 -0.879 -0.079 RESID 165 (V): 1.554 ----- 0.111 -0.909 -0.576 0.230 RESID 166 (D): -1.526 ----- 0.227 -0.174 -0.177 -0.331 RESID 167 (R): -0.074 ----- 0.269 0.472 -0.077 -0.077 RESID 168 (F): 3.305 ----- 0.088 -0.181 -0.374 0.361 RESID 169 (Y): -2.767 ----- 1.602 0.944 -2.163 -0.125 RESID 170 (K): 1.519 ----- 0.486 -0.397 -0.885 -0.166 RESID 171 (T): 0.730 ----- -0.812 -0.166 -0.783 -0.273 RESID 172 (L): 0.122 ----- 0.179 -0.432 -0.334 -0.266 RESID 173 (R): -0.917 ----- 0.113 -0.325 -0.552 -0.073 RESID 174 (A): 3.549 ----- 1.478 0.797 -1.452 0.233 RESID 175 (E): -0.994 ----- ----- 1.389 -1.463 0.532 RESID 176 (Q): ----- ----- 1.505 1.135 0.381 ----- RESID 177 (A): -1.773 ----- 1.715 1.443 -2.857 0.236 RESID 178 (S): -0.304 ----- -1.577 -0.066 -0.999 -0.376 RESID 179 (Q): -1.615 ----- ----- -2.426 -0.157 -0.498 RESID 182 (K): ----- ----- -1.785 ----- ----- ----- RESID 183 (N): 0.471 ----- -1.551 -2.537 -0.199 0.044 RESID 184 (A): 1.716 ----- -1.076 -1.842 -0.293 0.476 RESID 185 (A): 1.114 ----- -0.389 -2.603 -0.947 0.364 RESID 186 (T): 3.469 ----- -1.074 -1.114 -0.228 0.044 RESID 187 (E): -0.674 ----- 0.192 0.496 -1.910 0.335 RESID 188 (T): 3.119 ----- 0.553 1.150 -2.062 -0.534 RESID 189 (L): -1.176 ----- -0.255 -0.926 -0.692 -0.011 RESID 190 (L): 0.632 ----- 2.494 -0.320 -0.625 -0.085 RESID 191 (V): 2.558 ----- -1.388 0.242 -0.751 -0.086 RESID 192 (Q): -3.932 ----- -0.032 -0.169 -0.623 -0.739 RESID 193 (N): 0.564 ----- 0.912 -0.357 -1.410 -0.690 RESID 194 (A): 2.238 ----- -1.079 -0.627 -1.706 -0.256 RESID 195 (N): -0.006 ----- -2.364 -1.192 -2.735 0.672 RESID 196 (P): ----- ----- 0.767 0.249 -0.610 ----- RESID 197 (D): -0.469 ----- 0.776 0.592 -0.416 -1.323 RESID 198 (C): -3.145 ----- 0.546 1.547 -0.639 0.247 RESID 199 (K): 0.905 ----- -0.459 0.856 -1.010 0.807 RESID 200 (T): 0.734 ----- -0.141 0.453 -0.109 -0.186 RESID 201 (I): 0.996 ----- 0.119 -0.003 -0.588 -0.341 RESID 202 (L): -1.331 ----- 1.661 -0.638 -0.452 -0.083 RESID 203 (K): 1.103 ----- 1.223 0.412 -1.897 -0.037 RESID 204 (A): -0.471 ----- 1.193 1.149 -1.837 -0.341 RESID 205 (L): -1.688 ----- 0.959 1.775 -1.395 0.135 RESID 206 (G): -2.549 ----- -3.299 -0.402 ----- -1.012 RESID 207 (P): ----- ----- 0.508 -0.911 -1.163 ----- RESID 208 (G): 2.980 ----- 0.959 0.455 ----- 0.368 RESID 209 (A): -0.477 ----- 0.397 -0.538 -1.042 -0.567 RESID 210 (T): -3.697 ----- 0.140 -1.101 0.763 0.298 RESID 211 (L): -2.503 ----- 0.776 -0.776 -1.563 0.035 RESID 212 (E): -0.482 ----- 0.584 -0.169 -0.637 -0.465 RESID 213 (E): 1.271 ----- 0.907 -0.130 -0.644 0.233 RESID 214 (M): 1.308 ----- -0.987 0.102 -0.464 -0.018 RESID 215 (M): -1.744 ----- 1.351 1.720 0.308 0.243 RESID 216 (T): 2.256 ----- -0.515 -0.514 -0.515 0.279 RESID 217 (A): -1.282 ----- 0.991 -0.016 -0.503 -0.278 RESID 218 (C): -5.001 ----- 1.512 2.050 -0.531 -0.354 RESID 219 (Q): 1.205 ----- -0.137 0.404 -1.216 0.112 RESID 220 (G): -3.651 ----- 0.528 -0.509 ----- -0.129 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 196 Average Difference: 0.169 +/- 2.397 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 206 Average Difference: -0.088 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 214 Average Difference: 0.329 +/- 1.037 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 196 Average Difference: 0.915 +/- 0.868 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 196 Average Difference: 0.009 +/- 0.422 ppm ############################################################################ For conformer 97: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.031 4.760 RESID 2 (I): C 175.063 175.063 174.623 0.440 RESID 2 (I): CA 60.065 60.065 59.678 0.387 RESID 2 (I): CB 36.867 36.867 41.278 -4.411 RESID 2 (I): H 8.831 8.831 7.994 0.837 RESID 3 (V): N 123.354 123.354 123.393 -0.039 RESID 3 (V): C 173.617 173.617 173.901 -0.284 RESID 3 (V): CA 58.823 58.823 60.532 -1.709 RESID 3 (V): CB 34.329 34.329 36.319 -1.990 RESID 3 (V): H 8.860 8.860 8.982 -0.122 RESID 4 (Q): N 122.481 122.481 122.015 0.466 RESID 4 (Q): C 176.888 176.888 175.673 1.215 RESID 4 (Q): CA 54.550 54.550 54.585 -0.035 RESID 4 (Q): CB 29.830 29.830 30.743 -0.913 RESID 4 (Q): H 8.296 8.296 8.512 -0.216 RESID 5 (N): N 124.947 124.947 123.111 1.836 RESID 5 (N): C 177.119 177.119 177.391 -0.272 RESID 5 (N): CA 50.735 50.735 53.628 -2.893 RESID 5 (N): CB 38.044 38.044 39.531 -1.487 RESID 5 (N): H 8.826 8.826 8.792 0.034 RESID 6 (L): N 119.183 119.183 124.108 -4.925 RESID 6 (L): C 178.117 178.117 176.660 1.457 RESID 6 (L): CA 56.988 56.988 57.124 -0.136 RESID 6 (L): CB 40.486 40.486 42.089 -1.603 RESID 6 (L): H 8.105 8.105 8.684 -0.579 RESID 7 (Q): N 116.388 116.388 117.706 -1.318 RESID 7 (Q): C 176.227 176.227 176.276 -0.049 RESID 7 (Q): CA 55.791 55.791 55.499 0.291 RESID 7 (Q): CB 27.704 27.704 28.021 -0.317 RESID 7 (Q): H 7.501 7.501 8.147 -0.646 RESID 8 (G): N 108.183 108.183 106.993 1.190 RESID 8 (G): C 174.173 174.173 173.960 0.213 RESID 8 (G): CA 45.064 45.064 45.225 -0.161 RESID 8 (G): H 8.026 8.026 7.613 0.413 RESID 9 (Q): N 120.487 120.487 119.256 1.231 RESID 9 (Q): C 175.131 175.131 175.544 -0.413 RESID 9 (Q): CA 53.886 53.886 55.192 -1.306 RESID 9 (Q): CB 28.735 28.735 29.274 -0.539 RESID 9 (Q): H 7.851 7.851 8.018 -0.167 RESID 10 (M): N 121.210 121.210 123.206 -1.996 RESID 10 (M): C 175.932 175.932 176.296 -0.364 RESID 10 (M): CA 53.785 53.785 54.513 -0.728 RESID 10 (M): CB 30.347 30.347 31.153 -0.806 RESID 10 (M): H 8.400 8.400 8.620 -0.220 RESID 11 (V): N 120.416 120.416 116.364 4.052 RESID 11 (V): C 174.205 174.205 173.938 0.267 RESID 11 (V): CA 59.235 59.235 58.411 0.824 RESID 11 (V): CB 34.596 34.596 35.001 -0.405 RESID 11 (V): H 9.040 9.040 8.924 0.116 RESID 12 (H): N 121.909 121.909 121.676 0.233 RESID 12 (H): CA 56.870 56.870 55.706 1.164 RESID 12 (H): CB 31.668 31.668 31.064 0.604 RESID 12 (H): H 8.642 8.642 8.770 -0.128 RESID 13 (Q): N 126.082 126.082 127.039 -0.957 RESID 13 (Q): C 173.720 173.720 174.005 -0.285 RESID 13 (Q): CA 53.626 53.626 54.251 -0.625 RESID 13 (Q): CB 31.475 31.475 30.882 0.593 RESID 13 (Q): H 7.896 7.896 7.753 0.143 RESID 14 (A): N 125.781 125.781 126.863 -1.082 RESID 14 (A): C 178.131 178.131 177.839 0.292 RESID 14 (A): CA 51.739 51.739 52.182 -0.443 RESID 14 (A): CB 18.009 18.009 19.657 -1.648 RESID 14 (A): H 8.247 8.247 8.268 -0.021 RESID 15 (I): N 121.877 121.877 122.963 -1.086 RESID 15 (I): C 174.650 174.650 176.457 -1.807 RESID 15 (I): CA 61.603 61.603 61.801 -0.198 RESID 15 (I): CB 37.613 37.613 38.170 -0.557 RESID 15 (I): H 8.202 8.202 8.501 -0.299 RESID 16 (S): N 123.697 123.697 123.014 0.683 RESID 16 (S): C 174.298 174.298 174.288 0.010 RESID 16 (S): CA 55.836 55.836 57.653 -1.817 RESID 16 (S): CB 63.057 63.057 63.388 -0.331 RESID 16 (S): H 8.384 8.384 8.461 -0.077 RESID 17 (P): C 178.827 178.827 178.435 0.392 RESID 17 (P): CA 64.869 64.869 65.572 -0.703 RESID 17 (P): CB 31.142 31.142 31.998 -0.856 RESID 18 (R): N 116.504 116.504 117.204 -0.700 RESID 18 (R): C 179.351 179.351 178.199 1.152 RESID 18 (R): CA 58.833 58.833 59.517 -0.683 RESID 18 (R): CB 28.926 28.926 30.014 -1.088 RESID 18 (R): H 7.897 7.897 8.557 -0.660 RESID 19 (T): N 119.908 119.908 117.732 2.176 RESID 19 (T): C 175.817 175.817 176.709 -0.892 RESID 19 (T): CA 65.762 65.762 66.704 -0.942 RESID 19 (T): CB 67.762 67.762 68.423 -0.661 RESID 19 (T): H 7.618 7.618 7.349 0.269 RESID 20 (L): N 121.346 121.346 122.386 -1.040 RESID 20 (L): C 178.591 178.591 179.273 -0.682 RESID 20 (L): CA 57.830 57.830 58.407 -0.577 RESID 20 (L): CB 40.426 40.426 41.648 -1.222 RESID 20 (L): H 7.956 7.956 8.593 -0.637 RESID 21 (N): N 116.331 116.331 117.472 -1.141 RESID 21 (N): C 177.526 177.526 177.453 0.073 RESID 21 (N): CA 55.679 55.679 56.472 -0.793 RESID 21 (N): CB 37.657 37.657 38.816 -1.159 RESID 21 (N): H 8.517 8.517 8.295 0.222 RESID 22 (A): N 122.526 122.526 123.498 -0.972 RESID 22 (A): CA 54.428 54.428 55.184 -0.756 RESID 22 (A): CB 17.409 17.409 18.029 -0.620 RESID 22 (A): H 7.702 7.702 7.979 -0.277 RESID 23 (W): C 175.906 175.906 178.088 -2.182 RESID 23 (W): CA 58.122 58.122 60.145 -2.023 RESID 23 (W): CB 29.341 29.341 29.887 -0.547 RESID 24 (V): N 118.480 118.480 118.367 0.113 RESID 24 (V): C 178.306 178.306 177.850 0.456 RESID 24 (V): CA 66.097 66.097 66.061 0.036 RESID 24 (V): CB 30.675 30.675 31.195 -0.520 RESID 24 (V): H 8.221 8.221 8.105 0.116 RESID 25 (K): N 118.035 118.035 121.497 -3.462 RESID 25 (K): C 178.704 178.704 178.620 0.084 RESID 25 (K): CA 58.386 58.386 59.429 -1.043 RESID 25 (K): CB 30.792 30.792 32.333 -1.541 RESID 25 (K): H 7.698 7.698 7.505 0.193 RESID 26 (V): C 177.469 177.469 177.995 -0.526 RESID 26 (V): CA 65.601 65.601 66.618 -1.017 RESID 27 (V): N 120.533 120.533 118.835 1.698 RESID 27 (V): C 179.017 179.017 177.682 1.335 RESID 27 (V): CA 65.302 65.302 66.066 -0.764 RESID 27 (V): CB 29.846 29.846 30.684 -0.838 RESID 27 (V): H 7.246 7.246 7.355 -0.109 RESID 28 (E): N 119.999 119.999 119.276 0.723 RESID 28 (E): C 178.548 178.548 179.303 -0.755 RESID 28 (E): CA 58.829 58.829 59.327 -0.498 RESID 28 (E): CB 28.996 28.996 29.537 -0.541 RESID 28 (E): H 8.163 8.163 7.575 0.588 RESID 29 (E): N 116.358 116.358 118.253 -1.895 RESID 29 (E): C 178.425 178.425 178.617 -0.192 RESID 29 (E): CA 58.042 58.042 58.101 -0.059 RESID 29 (E): CB 29.953 29.953 30.426 -0.473 RESID 29 (E): H 8.002 8.002 8.018 -0.016 RESID 30 (K): N 115.943 115.943 119.531 -3.588 RESID 30 (K): C 176.723 176.723 175.828 0.895 RESID 30 (K): CA 54.979 54.979 53.923 1.056 RESID 30 (K): CB 31.428 31.428 30.122 1.306 RESID 30 (K): H 8.310 8.310 8.237 0.073 RESID 31 (A): N 123.665 123.665 123.389 0.276 RESID 31 (A): C 174.015 174.015 176.715 -2.700 RESID 31 (A): CA 52.642 52.642 54.422 -1.780 RESID 31 (A): CB 16.588 16.588 18.449 -1.861 RESID 31 (A): H 7.781 7.781 7.270 0.511 RESID 32 (F): N 113.862 113.862 117.225 -3.363 RESID 32 (F): C 174.661 174.661 174.517 0.144 RESID 32 (F): CA 57.609 57.609 55.997 1.612 RESID 32 (F): CB 36.578 36.578 37.948 -1.370 RESID 32 (F): H 7.179 7.179 8.024 -0.845 RESID 33 (S): N 114.864 114.864 117.573 -2.709 RESID 33 (S): C 173.330 173.330 174.753 -1.423 RESID 33 (S): CA 56.575 56.575 55.928 0.646 RESID 33 (S): CB 62.710 62.710 64.281 -1.571 RESID 33 (S): H 7.105 7.105 7.526 -0.421 RESID 34 (P): C 178.587 178.587 177.973 0.614 RESID 34 (P): CA 65.758 65.758 65.272 0.486 RESID 34 (P): CB 30.853 30.853 31.758 -0.905 RESID 35 (E): N 116.240 116.240 118.287 -2.047 RESID 35 (E): C 177.344 177.344 178.126 -0.782 RESID 35 (E): CA 58.325 58.325 58.638 -0.313 RESID 35 (E): CB 28.896 28.896 28.919 -0.023 RESID 35 (E): H 8.506 8.506 7.739 0.767 RESID 36 (V): N 117.206 117.206 119.649 -2.443 RESID 36 (V): C 176.812 176.812 177.191 -0.379 RESID 36 (V): CA 64.643 64.643 66.064 -1.421 RESID 36 (V): CB 30.708 30.708 32.059 -1.351 RESID 36 (V): H 8.179 8.179 7.785 0.394 RESID 37 (I): N 119.576 119.576 120.416 -0.840 RESID 37 (I): C 175.364 175.364 174.858 0.506 RESID 37 (I): CA 67.294 67.294 67.285 0.009 RESID 37 (I): CB 34.031 34.031 35.550 -1.520 RESID 37 (I): H 7.438 7.438 7.572 -0.134 RESID 38 (P): C 180.208 180.208 179.057 1.151 RESID 38 (P): CA 64.991 64.991 65.986 -0.995 RESID 38 (P): CB 29.647 29.647 31.596 -1.949 RESID 39 (M): N 116.413 116.413 116.578 -0.165 RESID 39 (M): C 177.328 177.328 178.307 -0.979 RESID 39 (M): CA 57.774 57.774 57.889 -0.115 RESID 39 (M): CB 31.107 31.107 31.832 -0.725 RESID 39 (M): H 7.024 7.024 7.522 -0.498 RESID 40 (F): N 120.989 120.989 120.971 0.018 RESID 40 (F): C 178.739 178.739 177.304 1.435 RESID 40 (F): CA 61.458 61.458 61.639 -0.181 RESID 40 (F): CB 37.571 37.571 38.941 -1.370 RESID 40 (F): H 8.736 8.736 8.988 -0.252 RESID 41 (S): N 114.834 114.834 115.658 -0.824 RESID 41 (S): C 175.784 175.784 175.783 0.001 RESID 41 (S): CA 61.979 61.979 61.463 0.516 RESID 41 (S): H 8.329 8.329 8.192 0.137 RESID 42 (A): N 122.458 122.458 123.712 -1.254 RESID 42 (A): C 180.324 180.324 180.398 -0.074 RESID 42 (A): CA 54.372 54.372 54.488 -0.116 RESID 42 (A): CB 17.418 17.418 18.935 -1.517 RESID 42 (A): H 7.710 7.710 7.459 0.251 RESID 44 (S): N 109.668 109.668 112.623 -2.955 RESID 44 (S): C 174.789 174.789 173.815 0.974 RESID 44 (S): CA 57.032 57.032 58.107 -1.075 RESID 44 (S): CB 62.801 62.801 62.680 0.121 RESID 44 (S): H 7.079 7.079 7.547 -0.468 RESID 45 (E): N 125.622 125.622 121.446 4.176 RESID 45 (E): C 178.227 178.227 177.012 1.215 RESID 45 (E): CA 57.752 57.752 57.591 0.161 RESID 45 (E): CB 28.288 28.288 29.570 -1.282 RESID 45 (E): H 7.015 7.015 7.048 -0.033 RESID 46 (G): N 115.828 115.828 111.288 4.540 RESID 46 (G): C 174.318 174.318 174.280 0.038 RESID 46 (G): CA 45.438 45.438 44.918 0.520 RESID 46 (G): H 9.212 9.212 8.445 0.767 RESID 47 (A): N 120.284 120.284 124.739 -4.455 RESID 47 (A): C 178.457 178.457 177.067 1.390 RESID 47 (A): CA 52.699 52.699 52.081 0.618 RESID 47 (A): CB 19.291 19.291 19.554 -0.263 RESID 47 (A): H 7.416 7.416 7.462 -0.046 RESID 48 (T): N 109.449 109.449 116.250 -6.801 RESID 48 (T): C 174.625 174.625 174.536 0.089 RESID 48 (T): CA 59.499 59.499 60.369 -0.870 RESID 48 (T): CB 68.913 68.913 68.444 0.469 RESID 48 (T): H 8.718 8.718 8.183 0.535 RESID 49 (P): C 176.943 176.943 178.452 -1.509 RESID 49 (P): CA 66.751 66.751 66.296 0.455 RESID 49 (P): CB 29.736 29.736 31.642 -1.907 RESID 50 (Q): N 116.424 116.424 117.211 -0.787 RESID 50 (Q): C 178.919 178.919 177.809 1.110 RESID 50 (Q): CA 59.693 59.693 59.149 0.544 RESID 50 (Q): CB 28.084 28.084 28.267 -0.183 RESID 50 (Q): H 8.342 8.342 7.939 0.403 RESID 51 (D): N 120.826 120.826 120.416 0.410 RESID 51 (D): C 178.224 178.224 179.035 -0.811 RESID 51 (D): CA 57.228 57.228 57.278 -0.050 RESID 51 (D): CB 40.617 40.617 40.578 0.039 RESID 51 (D): H 7.919 7.919 7.647 0.272 RESID 52 (L): N 120.317 120.317 119.728 0.589 RESID 52 (L): C 178.982 178.982 179.146 -0.164 RESID 52 (L): CA 57.690 57.690 58.190 -0.500 RESID 52 (L): CB 39.442 39.442 41.785 -2.343 RESID 52 (L): H 8.039 8.039 8.336 -0.297 RESID 53 (N): N 118.163 118.163 117.238 0.925 RESID 53 (N): C 178.149 178.149 177.596 0.553 RESID 53 (N): CA 56.040 56.040 56.069 -0.028 RESID 53 (N): CB 36.716 36.716 38.574 -1.858 RESID 53 (N): H 8.595 8.595 8.397 0.198 RESID 54 (T): N 120.183 120.183 118.222 1.961 RESID 54 (T): C 177.093 177.093 176.630 0.463 RESID 54 (T): CA 66.747 66.747 66.978 -0.231 RESID 54 (T): CB 67.605 67.605 68.898 -1.293 RESID 54 (T): H 8.362 8.362 8.062 0.300 RESID 55 (M): N 120.374 120.374 119.399 0.975 RESID 55 (M): C 179.477 179.477 179.282 0.195 RESID 55 (M): CA 59.922 59.922 57.965 1.957 RESID 55 (M): CB 32.091 32.091 31.559 0.532 RESID 55 (M): H 7.905 7.905 7.978 -0.073 RESID 56 (L): N 121.034 121.034 120.117 0.917 RESID 56 (L): C 178.977 178.977 179.495 -0.518 RESID 56 (L): CA 57.690 57.690 57.574 0.116 RESID 56 (L): CB 40.223 40.223 41.309 -1.087 RESID 56 (L): H 8.525 8.525 8.039 0.486 RESID 57 (N): N 116.447 116.447 118.485 -2.038 RESID 57 (N): C 177.102 177.102 177.724 -0.622 RESID 57 (N): CA 54.773 54.773 56.021 -1.248 RESID 57 (N): CB 37.490 37.490 38.790 -1.300 RESID 57 (N): H 8.375 8.375 8.645 -0.270 RESID 58 (T): N 111.724 111.724 114.651 -2.927 RESID 58 (T): C 174.958 174.958 175.690 -0.732 RESID 58 (T): CA 63.653 63.653 65.263 -1.611 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.876 -0.393 RESID 59 (V): N 120.153 120.153 115.752 4.401 RESID 59 (V): C 175.994 175.994 176.646 -0.652 RESID 59 (V): CA 62.564 62.564 60.529 2.035 RESID 59 (V): CB 30.523 30.523 31.250 -0.727 RESID 59 (V): H 7.307 7.307 7.555 -0.248 RESID 60 (G): N 113.309 113.309 111.061 2.248 RESID 60 (G): C 174.472 174.472 175.265 -0.793 RESID 60 (G): CA 44.892 44.892 47.310 -2.418 RESID 60 (G): H 8.197 8.197 7.510 0.687 RESID 61 (G): N 108.981 108.981 108.566 0.415 RESID 61 (G): C 173.931 173.931 175.432 -1.501 RESID 61 (G): CA 44.938 44.938 45.995 -1.057 RESID 61 (G): H 8.205 8.205 8.399 -0.194 RESID 62 (H): N 119.423 119.423 122.959 -3.536 RESID 62 (H): CA 55.375 55.375 55.758 -0.383 RESID 62 (H): CB 28.338 28.338 27.968 0.369 RESID 62 (H): H 8.249 8.249 7.806 0.443 RESID 63 (Q): N 120.112 120.112 125.256 -5.144 RESID 63 (Q): C 178.619 178.619 177.114 1.505 RESID 63 (Q): CA 60.016 60.016 59.141 0.875 RESID 63 (Q): CB 27.470 27.470 28.301 -0.831 RESID 63 (Q): H 8.312 8.312 8.035 0.277 RESID 64 (A): N 122.070 122.070 121.994 0.076 RESID 64 (A): C 180.645 180.645 179.239 1.406 RESID 64 (A): CA 54.363 54.363 54.504 -0.141 RESID 64 (A): CB 16.830 16.830 17.692 -0.862 RESID 64 (A): H 8.646 8.646 8.492 0.154 RESID 65 (A): N 122.101 122.101 121.762 0.339 RESID 65 (A): C 179.165 179.165 179.235 -0.070 RESID 65 (A): CA 54.323 54.323 55.023 -0.699 RESID 65 (A): CB 17.403 17.403 18.580 -1.177 RESID 65 (A): H 7.938 7.938 8.293 -0.355 RESID 66 (M): N 115.922 115.922 118.484 -2.562 RESID 66 (M): C 179.437 179.437 178.356 1.081 RESID 66 (M): CA 56.210 56.210 58.289 -2.079 RESID 66 (M): CB 29.680 29.680 32.032 -2.352 RESID 66 (M): H 8.328 8.328 8.492 -0.164 RESID 67 (Q): N 120.598 120.598 118.441 2.157 RESID 67 (Q): C 178.374 178.374 178.460 -0.086 RESID 67 (Q): CA 58.420 58.420 58.823 -0.403 RESID 67 (Q): CB 26.882 26.882 28.196 -1.314 RESID 67 (Q): H 8.174 8.174 8.203 -0.029 RESID 68 (M): N 119.693 119.693 120.501 -0.808 RESID 68 (M): C 179.669 179.669 178.418 1.251 RESID 68 (M): CA 58.406 58.406 57.716 0.690 RESID 68 (M): CB 31.717 31.717 32.177 -0.460 RESID 68 (M): H 7.557 7.557 7.699 -0.142 RESID 69 (L): N 123.248 123.248 119.906 3.342 RESID 69 (L): C 178.454 178.454 178.855 -0.401 RESID 69 (L): CA 58.521 58.521 58.002 0.519 RESID 69 (L): CB 40.712 40.712 41.247 -0.535 RESID 69 (L): H 8.287 8.287 8.400 -0.113 RESID 70 (K): N 119.528 119.528 120.143 -0.615 RESID 70 (K): C 178.891 178.891 178.625 0.266 RESID 70 (K): CA 59.369 59.369 60.393 -1.024 RESID 70 (K): CB 30.800 30.800 32.281 -1.481 RESID 70 (K): H 8.306 8.306 8.359 -0.053 RESID 71 (E): N 119.059 119.059 118.212 0.847 RESID 71 (E): C 179.464 179.464 179.231 0.233 RESID 71 (E): CA 59.103 59.103 59.016 0.087 RESID 71 (E): CB 28.395 28.395 29.105 -0.710 RESID 71 (E): H 8.163 8.163 7.937 0.226 RESID 72 (T): N 117.976 117.976 116.926 1.050 RESID 72 (T): C 175.916 175.916 176.499 -0.583 RESID 72 (T): CA 66.907 66.907 67.336 -0.429 RESID 72 (T): CB 68.163 68.163 68.672 -0.509 RESID 72 (T): H 7.794 7.794 7.676 0.118 RESID 73 (I): N 122.293 122.293 122.021 0.272 RESID 73 (I): C 176.844 176.844 177.571 -0.727 RESID 73 (I): CA 65.347 65.347 65.769 -0.422 RESID 73 (I): CB 37.020 37.020 37.841 -0.821 RESID 73 (I): H 8.260 8.260 8.586 -0.326 RESID 74 (N): N 116.956 116.956 118.180 -1.224 RESID 74 (N): C 178.642 178.642 177.648 0.994 RESID 74 (N): CA 55.588 55.588 56.734 -1.146 RESID 74 (N): CB 37.023 37.023 38.167 -1.144 RESID 74 (N): H 8.165 8.165 8.578 -0.413 RESID 75 (E): N 122.128 122.128 120.622 1.506 RESID 75 (E): C 179.549 179.549 178.649 0.900 RESID 75 (E): CA 58.896 58.896 59.124 -0.228 RESID 75 (E): CB 28.408 28.408 29.266 -0.858 RESID 75 (E): H 7.915 7.915 7.869 0.046 RESID 76 (E): N 120.857 120.857 119.149 1.708 RESID 76 (E): C 179.419 179.419 178.510 0.909 RESID 76 (E): CA 57.647 57.647 58.335 -0.688 RESID 76 (E): CB 26.078 26.078 28.445 -2.366 RESID 76 (E): H 8.090 8.090 8.105 -0.015 RESID 77 (A): N 124.318 124.318 121.282 3.036 RESID 77 (A): C 178.886 178.886 179.576 -0.690 RESID 77 (A): CA 54.437 54.437 54.865 -0.428 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.929 0.317 RESID 78 (A): N 119.667 119.667 120.574 -0.907 RESID 78 (A): C 181.374 181.374 179.982 1.392 RESID 78 (A): CA 54.261 54.261 54.974 -0.713 RESID 78 (A): CB 16.777 16.777 18.249 -1.472 RESID 78 (A): H 7.439 7.439 7.729 -0.290 RESID 79 (E): N 121.472 121.472 119.039 2.433 RESID 79 (E): C 178.435 178.435 178.533 -0.098 RESID 79 (E): CA 58.099 58.099 58.982 -0.883 RESID 79 (E): CB 28.086 28.086 29.608 -1.522 RESID 79 (E): H 7.696 7.696 7.622 0.074 RESID 80 (W): N 121.572 121.572 122.034 -0.462 RESID 80 (W): C 179.617 179.617 178.534 1.083 RESID 80 (W): CA 61.361 61.361 60.539 0.822 RESID 80 (W): CB 28.839 28.839 29.732 -0.893 RESID 80 (W): H 8.413 8.413 8.757 -0.344 RESID 81 (D): N 120.002 120.002 119.741 0.261 RESID 81 (D): C 178.558 178.558 177.772 0.786 RESID 81 (D): CA 57.136 57.136 57.243 -0.107 RESID 81 (D): CB 38.951 38.951 40.821 -1.870 RESID 81 (D): H 8.161 8.161 8.212 -0.051 RESID 82 (R): N 121.010 121.010 118.928 2.082 RESID 82 (R): C 178.218 178.218 178.201 0.017 RESID 82 (R): CA 58.773 58.773 58.735 0.038 RESID 82 (R): CB 29.605 29.605 30.291 -0.686 RESID 82 (R): H 7.766 7.766 7.372 0.394 RESID 83 (L): N 117.107 117.107 118.429 -1.322 RESID 83 (L): C 176.303 176.303 177.119 -0.816 RESID 83 (L): CA 54.728 54.728 56.530 -1.802 RESID 83 (L): CB 41.570 41.570 42.388 -0.818 RESID 83 (L): H 7.525 7.525 7.817 -0.292 RESID 84 (H): N 117.358 117.358 114.166 3.192 RESID 84 (H): CA 52.667 52.667 52.591 0.076 RESID 84 (H): CB 26.492 26.492 28.531 -2.039 RESID 84 (H): H 7.603 7.603 7.947 -0.344 RESID 85 (P): C 177.121 177.121 176.846 0.275 RESID 85 (P): CA 62.693 62.693 62.598 0.095 RESID 85 (P): CB 30.970 30.970 32.458 -1.488 RESID 86 (V): N 121.059 121.059 119.332 1.727 RESID 86 (V): C 176.303 176.303 175.850 0.453 RESID 86 (V): CA 61.702 61.702 62.636 -0.935 RESID 86 (V): CB 31.957 31.957 32.449 -0.492 RESID 86 (V): H 8.126 8.126 8.004 0.122 RESID 87 (H): N 125.415 125.415 121.280 4.135 RESID 87 (H): CA 55.425 55.425 54.627 0.798 RESID 87 (H): CB 29.192 29.192 30.103 -0.911 RESID 87 (H): H 8.746 8.746 7.710 1.036 RESID 88 (A): N 127.648 127.648 127.768 -0.120 RESID 88 (A): C 177.480 177.480 177.971 -0.491 RESID 88 (A): CA 51.855 51.855 52.672 -0.817 RESID 88 (A): CB 18.400 18.400 18.968 -0.568 RESID 88 (A): H 8.377 8.377 8.615 -0.238 RESID 89 (G): N 109.302 109.302 108.760 0.542 RESID 89 (G): C 171.236 171.236 173.570 -2.334 RESID 89 (G): CA 43.948 43.948 43.955 -0.007 RESID 89 (G): H 7.929 7.929 8.185 -0.256 RESID 90 (P): C 176.953 176.953 176.397 0.556 RESID 90 (P): CA 62.511 62.511 62.878 -0.367 RESID 90 (P): CB 31.228 31.228 32.676 -1.448 RESID 91 (I): N 122.181 122.181 117.074 5.107 RESID 91 (I): C 175.776 175.776 175.465 0.311 RESID 91 (I): CA 59.711 59.711 60.358 -0.647 RESID 91 (I): CB 37.679 37.679 38.498 -0.819 RESID 91 (I): H 8.239 8.239 8.066 0.173 RESID 92 (A): N 130.746 130.746 129.913 0.833 RESID 92 (A): C 175.049 175.049 177.326 -2.277 RESID 92 (A): CA 50.054 50.054 50.626 -0.571 RESID 92 (A): CB 17.059 17.059 18.253 -1.194 RESID 92 (A): H 8.260 8.260 8.461 -0.201 RESID 93 (P): C 178.165 178.165 177.183 0.982 RESID 93 (P): CA 63.580 63.580 64.457 -0.877 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.739 8.536 RESID 94 (G): C 174.269 174.269 173.889 0.380 RESID 94 (G): CA 44.895 44.895 44.930 -0.035 RESID 94 (G): H 8.610 8.610 8.140 0.470 RESID 95 (Q): N 120.052 120.052 118.835 1.217 RESID 95 (Q): C 175.195 175.195 175.257 -0.062 RESID 95 (Q): CA 54.175 54.175 54.389 -0.214 RESID 95 (Q): CB 28.925 28.925 31.326 -2.401 RESID 95 (Q): H 7.785 7.785 7.918 -0.133 RESID 96 (M): N 121.572 121.572 119.821 1.751 RESID 96 (M): C 176.072 176.072 175.873 0.199 RESID 96 (M): CA 54.297 54.297 53.462 0.834 RESID 96 (M): CB 33.491 33.491 34.315 -0.824 RESID 96 (M): H 8.414 8.414 8.299 0.115 RESID 97 (R): N 123.907 123.907 124.794 -0.887 RESID 97 (R): C 174.875 174.875 176.110 -1.235 RESID 97 (R): CA 54.851 54.851 56.391 -1.540 RESID 97 (R): CB 29.102 29.102 31.164 -2.062 RESID 97 (R): H 8.664 8.664 8.583 0.081 RESID 98 (E): N 123.482 123.482 126.130 -2.648 RESID 98 (E): C 174.698 174.698 174.964 -0.266 RESID 98 (E): CA 53.830 53.830 54.782 -0.952 RESID 98 (E): CB 28.870 28.870 29.545 -0.675 RESID 98 (E): H 8.642 8.642 8.800 -0.158 RESID 99 (P): C 177.311 177.311 176.694 0.617 RESID 99 (P): CA 62.255 62.255 62.047 0.208 RESID 100 (R): N 122.208 122.208 120.809 1.399 RESID 100 (R): C 178.541 178.541 178.530 0.011 RESID 100 (R): CA 52.801 52.801 54.101 -1.300 RESID 100 (R): CB 29.642 29.642 31.435 -1.793 RESID 100 (R): H 9.697 9.697 8.509 1.188 RESID 101 (G): N 117.170 117.170 108.673 8.497 RESID 101 (G): C 176.082 176.082 176.015 0.067 RESID 101 (G): CA 48.020 48.020 47.392 0.628 RESID 101 (G): H 11.573 11.573 9.150 2.423 RESID 102 (S): N 115.094 115.094 115.345 -0.251 RESID 102 (S): C 176.937 176.937 175.850 1.087 RESID 102 (S): CA 60.434 60.434 60.586 -0.152 RESID 102 (S): CB 61.273 61.273 62.318 -1.044 RESID 102 (S): H 9.196 9.196 8.367 0.829 RESID 103 (D): N 123.328 123.328 123.752 -0.424 RESID 103 (D): C 179.792 179.792 177.903 1.889 RESID 103 (D): CA 56.436 56.436 56.911 -0.475 RESID 103 (D): CB 40.620 40.620 40.360 0.260 RESID 103 (D): H 7.310 7.310 7.355 -0.045 RESID 104 (I): N 126.102 126.102 118.996 7.106 RESID 104 (I): C 172.720 172.720 176.505 -3.785 RESID 104 (I): CA 65.307 65.307 63.997 1.310 RESID 104 (I): CB 35.733 35.733 37.418 -1.685 RESID 104 (I): H 7.372 7.372 7.430 -0.058 RESID 105 (A): N 112.554 112.554 118.238 -5.684 RESID 105 (A): C 177.247 177.247 177.563 -0.316 RESID 105 (A): CA 50.100 50.100 51.628 -1.528 RESID 105 (A): CB 17.583 17.583 19.125 -1.542 RESID 105 (A): H 6.904 6.904 7.536 -0.632 RESID 106 (G): N 102.538 102.538 106.850 -4.312 RESID 106 (G): C 173.806 173.806 175.568 -1.762 RESID 106 (G): CA 44.927 44.927 45.737 -0.810 RESID 106 (G): H 6.898 6.898 7.251 -0.353 RESID 107 (T): N 113.544 113.544 115.066 -1.522 RESID 107 (T): C 177.016 177.016 175.659 1.357 RESID 107 (T): CA 63.516 63.516 65.013 -1.497 RESID 107 (T): CB 68.163 68.163 68.962 -0.799 RESID 107 (T): H 8.163 8.163 7.955 0.208 RESID 108 (T): N 106.573 106.573 113.007 -6.434 RESID 108 (T): C 173.268 173.268 174.150 -0.882 RESID 108 (T): CA 60.605 60.605 61.586 -0.981 RESID 108 (T): CB 68.841 68.841 69.635 -0.794 RESID 108 (T): H 7.075 7.075 7.589 -0.514 RESID 109 (S): N 112.536 112.536 117.212 -4.676 RESID 109 (S): C 174.094 174.094 173.684 0.410 RESID 109 (S): CA 53.701 53.701 57.019 -3.318 RESID 109 (S): CB 65.895 65.895 66.789 -0.894 RESID 109 (S): H 7.060 7.060 7.761 -0.701 RESID 110 (T): N 113.004 113.004 113.922 -0.918 RESID 110 (T): C 175.876 175.876 175.794 0.082 RESID 110 (T): CA 59.162 59.162 60.161 -0.999 RESID 110 (T): CB 70.769 70.769 70.340 0.429 RESID 110 (T): H 8.787 8.787 8.388 0.399 RESID 111 (L): N 122.967 122.967 123.403 -0.436 RESID 111 (L): C 178.174 178.174 178.296 -0.122 RESID 111 (L): CA 56.860 56.860 57.951 -1.091 RESID 111 (L): CB 39.984 39.984 41.165 -1.181 RESID 111 (L): H 8.741 8.741 8.679 0.062 RESID 112 (Q): N 116.024 116.024 117.082 -1.058 RESID 112 (Q): C 179.694 179.694 178.637 1.057 RESID 112 (Q): CA 59.104 59.104 58.937 0.168 RESID 112 (Q): CB 26.831 26.831 27.603 -0.772 RESID 112 (Q): H 8.081 8.081 8.817 -0.736 RESID 113 (E): N 121.141 121.141 120.106 1.035 RESID 113 (E): C 177.759 177.759 179.052 -1.293 RESID 113 (E): CA 58.358 58.358 59.104 -0.746 RESID 113 (E): CB 28.283 28.283 29.169 -0.886 RESID 113 (E): H 7.593 7.593 7.660 -0.067 RESID 114 (Q): N 118.198 118.198 119.395 -1.197 RESID 114 (Q): C 178.242 178.242 178.649 -0.407 RESID 114 (Q): CA 59.583 59.583 59.467 0.116 RESID 114 (Q): CB 26.944 26.944 28.928 -1.984 RESID 114 (Q): H 7.933 7.933 8.160 -0.227 RESID 115 (I): N 118.448 118.448 120.110 -1.662 RESID 115 (I): C 179.560 179.560 178.369 1.191 RESID 115 (I): CA 65.155 65.155 64.776 0.379 RESID 115 (I): CB 37.279 37.279 37.769 -0.490 RESID 115 (I): H 8.568 8.568 8.615 -0.047 RESID 116 (G): N 111.302 111.302 108.082 3.220 RESID 116 (G): C 176.050 176.050 175.613 0.437 RESID 116 (G): CA 46.771 46.771 46.834 -0.063 RESID 116 (G): H 8.091 8.091 8.102 -0.011 RESID 117 (W): N 121.876 121.876 121.093 0.783 RESID 117 (W): C 178.942 178.942 178.200 0.742 RESID 117 (W): CA 61.621 61.621 58.801 2.820 RESID 117 (W): CB 26.857 26.857 29.505 -2.648 RESID 117 (W): H 8.199 8.199 7.825 0.374 RESID 118 (M): N 116.528 116.528 118.034 -1.506 RESID 118 (M): C 177.384 177.384 177.305 0.079 RESID 118 (M): CA 59.275 59.275 57.868 1.407 RESID 118 (M): CB 33.959 33.959 32.526 1.433 RESID 118 (M): H 8.442 8.442 8.358 0.084 RESID 119 (T): N 105.036 105.036 108.569 -3.533 RESID 119 (T): C 173.698 173.698 174.584 -0.886 RESID 119 (T): CA 60.667 60.667 61.563 -0.896 RESID 119 (T): CB 69.513 69.513 69.145 0.368 RESID 119 (T): H 7.840 7.840 7.819 0.021 RESID 120 (H): N 123.828 123.828 123.414 0.414 RESID 120 (H): CA 56.865 56.865 56.488 0.377 RESID 120 (H): CB 28.064 28.064 31.294 -3.230 RESID 120 (H): H 7.160 7.160 7.871 -0.711 RESID 121 (N): N 119.862 119.862 120.339 -0.477 RESID 121 (N): C 172.676 172.676 173.502 -0.826 RESID 121 (N): CA 48.832 48.832 50.728 -1.896 RESID 121 (N): CB 39.097 39.097 38.128 0.969 RESID 121 (N): H 7.310 7.310 7.458 -0.148 RESID 123 (P): C 177.534 177.534 176.097 1.437 RESID 123 (P): CA 63.741 63.741 63.221 0.520 RESID 123 (P): CB 31.775 31.775 32.259 -0.484 RESID 124 (I): N 122.925 122.925 121.983 0.942 RESID 124 (I): C 176.283 176.283 174.814 1.469 RESID 124 (I): CA 58.730 58.730 57.193 1.537 RESID 124 (I): CB 37.233 37.233 37.916 -0.683 RESID 124 (I): H 8.174 8.174 8.638 -0.464 RESID 125 (P): C 176.868 176.868 177.738 -0.870 RESID 125 (P): CA 62.385 62.385 62.034 0.351 RESID 125 (P): CB 27.782 27.782 29.782 -2.000 RESID 126 (V): N 116.272 116.272 118.587 -2.315 RESID 126 (V): C 176.584 176.584 177.158 -0.574 RESID 126 (V): CA 65.369 65.369 65.792 -0.423 RESID 126 (V): CB 29.835 29.835 30.474 -0.639 RESID 126 (V): H 8.968 8.968 8.150 0.818 RESID 127 (G): N 106.453 106.453 108.598 -2.145 RESID 127 (G): C 174.703 174.703 175.457 -0.754 RESID 127 (G): CA 46.759 46.759 47.287 -0.528 RESID 127 (G): H 7.649 7.649 8.489 -0.840 RESID 128 (E): N 121.659 121.659 121.852 -0.193 RESID 128 (E): C 179.564 179.564 178.641 0.923 RESID 128 (E): CA 57.803 57.803 59.125 -1.322 RESID 128 (E): CB 28.427 28.427 29.515 -1.088 RESID 128 (E): H 7.491 7.491 7.532 -0.041 RESID 129 (I): N 121.519 121.519 119.701 1.818 RESID 129 (I): C 176.160 176.160 177.566 -1.406 RESID 129 (I): CA 64.796 64.796 63.635 1.161 RESID 129 (I): CB 37.048 37.048 36.403 0.645 RESID 129 (I): H 7.994 7.994 7.989 0.005 RESID 130 (Y): N 117.160 117.160 120.149 -2.989 RESID 130 (Y): C 178.253 178.253 177.337 0.916 RESID 130 (Y): CA 55.169 55.169 60.301 -5.132 RESID 130 (Y): CB 35.832 35.832 37.768 -1.936 RESID 130 (Y): H 7.161 7.161 7.715 -0.554 RESID 131 (K): N 116.788 116.788 119.325 -2.537 RESID 131 (K): C 177.725 177.725 178.871 -1.146 RESID 131 (K): CA 59.987 59.987 59.836 0.151 RESID 131 (K): CB 31.065 31.065 32.181 -1.116 RESID 131 (K): H 7.892 7.892 7.807 0.085 RESID 132 (R): N 118.026 118.026 118.759 -0.733 RESID 132 (R): C 179.174 179.174 178.995 0.179 RESID 132 (R): CA 59.443 59.443 59.066 0.378 RESID 132 (R): CB 28.352 28.352 29.490 -1.138 RESID 132 (R): H 7.443 7.443 7.844 -0.401 RESID 133 (W): N 122.221 122.221 119.649 2.572 RESID 133 (W): C 178.412 178.412 178.926 -0.514 RESID 133 (W): CA 57.964 57.964 58.951 -0.987 RESID 133 (W): CB 28.473 28.473 28.273 0.200 RESID 133 (W): H 7.838 7.838 7.586 0.252 RESID 134 (I): N 119.651 119.651 120.006 -0.355 RESID 134 (I): C 178.206 178.206 178.266 -0.060 RESID 134 (I): CA 64.967 64.967 65.789 -0.822 RESID 134 (I): CB 36.899 36.899 37.463 -0.564 RESID 134 (I): H 8.356 8.356 7.911 0.445 RESID 135 (I): N 121.563 121.563 120.018 1.545 RESID 135 (I): C 178.458 178.458 178.087 0.371 RESID 135 (I): CA 65.746 65.746 65.370 0.376 RESID 135 (I): CB 36.587 36.587 37.687 -1.100 RESID 135 (I): H 8.721 8.721 8.125 0.596 RESID 136 (L): N 122.910 122.910 120.913 1.997 RESID 136 (L): C 180.667 180.667 178.849 1.818 RESID 136 (L): CA 58.362 58.362 58.042 0.320 RESID 136 (L): CB 40.278 40.278 41.381 -1.103 RESID 136 (L): H 8.195 8.195 8.223 -0.028 RESID 137 (G): N 108.300 108.300 106.977 1.323 RESID 137 (G): C 175.559 175.559 176.090 -0.531 RESID 137 (G): CA 47.114 47.114 47.258 -0.144 RESID 137 (G): H 8.104 8.104 8.061 0.043 RESID 138 (L): N 123.101 123.101 122.763 0.338 RESID 138 (L): C 178.850 178.850 178.760 0.090 RESID 138 (L): CA 57.568 57.568 57.618 -0.050 RESID 138 (L): CB 40.986 40.986 41.424 -0.438 RESID 138 (L): H 9.333 9.333 8.266 1.067 RESID 139 (N): N 117.852 117.852 117.535 0.317 RESID 139 (N): C 177.742 177.742 177.447 0.295 RESID 139 (N): CA 56.533 56.533 56.568 -0.035 RESID 139 (N): CB 38.540 38.540 38.465 0.075 RESID 139 (N): H 8.600 8.600 8.352 0.248 RESID 140 (K): N 119.693 119.693 120.381 -0.688 RESID 140 (K): C 178.941 178.941 179.065 -0.124 RESID 140 (K): CA 59.532 59.532 59.395 0.138 RESID 140 (K): CB 31.590 31.590 32.380 -0.790 RESID 140 (K): H 7.498 7.498 7.558 -0.060 RESID 141 (I): N 120.496 120.496 120.150 0.346 RESID 141 (I): C 178.242 178.242 177.869 0.373 RESID 141 (I): CA 64.715 64.715 65.368 -0.653 RESID 141 (I): CB 37.361 37.361 38.040 -0.679 RESID 141 (I): H 7.830 7.830 7.966 -0.136 RESID 142 (V): N 118.907 118.907 118.843 0.064 RESID 142 (V): C 178.837 178.837 177.947 0.890 RESID 142 (V): CA 65.073 65.073 66.184 -1.111 RESID 142 (V): CB 30.815 30.815 31.028 -0.213 RESID 142 (V): H 8.405 8.405 8.330 0.075 RESID 143 (R): N 118.053 118.053 118.834 -0.781 RESID 143 (R): C 177.905 177.905 177.632 0.273 RESID 143 (R): CA 57.985 57.985 59.157 -1.172 RESID 143 (R): CB 29.022 29.022 30.273 -1.251 RESID 143 (R): H 7.497 7.497 8.052 -0.555 RESID 144 (M): N 117.938 117.938 116.709 1.229 RESID 144 (M): C 177.038 177.038 177.665 -0.627 RESID 144 (M): CA 57.002 57.002 56.786 0.216 RESID 144 (M): CB 31.937 31.937 32.450 -0.513 RESID 144 (M): H 7.794 7.794 7.647 0.147 RESID 145 (Y): N 117.996 117.996 119.033 -1.037 RESID 145 (Y): C 175.823 175.823 175.980 -0.157 RESID 145 (Y): CA 58.392 58.392 60.343 -1.952 RESID 145 (Y): CB 38.055 38.055 38.979 -0.924 RESID 145 (Y): H 7.957 7.957 7.985 -0.028 RESID 146 (S): N 117.703 117.703 112.615 5.088 RESID 146 (S): CA 55.843 55.843 55.456 0.387 RESID 146 (S): CB 62.819 62.819 64.538 -1.719 RESID 146 (S): H 7.816 7.816 7.630 0.186 RESID 147 (P): C 177.307 177.307 177.380 -0.073 RESID 147 (P): CA 62.982 62.982 63.646 -0.664 RESID 147 (P): CB 31.105 31.105 32.392 -1.288 RESID 148 (T): N 114.189 114.189 111.748 2.441 RESID 148 (T): C 174.384 174.384 172.545 1.839 RESID 148 (T): CA 61.754 61.754 61.076 0.678 RESID 148 (T): CB 69.126 69.126 69.279 -0.153 RESID 148 (T): H 8.243 8.243 7.755 0.488 RESID 149 (S): N 118.039 118.039 118.582 -0.543 RESID 149 (S): C 176.049 176.049 174.344 1.705 RESID 149 (S): CA 57.084 57.084 57.877 -0.793 RESID 149 (S): CB 63.773 63.773 64.344 -0.570 RESID 149 (S): H 8.209 8.209 8.279 -0.070 RESID 150 (I): N 123.218 123.218 118.247 4.971 RESID 150 (I): C 175.838 175.838 177.113 -1.275 RESID 150 (I): CA 61.409 61.409 62.248 -0.839 RESID 150 (I): CB 37.304 37.304 36.843 0.461 RESID 150 (I): H 8.462 8.462 8.326 0.136 RESID 151 (L): N 120.025 120.025 123.043 -3.018 RESID 151 (L): C 177.716 177.716 177.267 0.449 RESID 151 (L): CA 56.064 56.064 57.157 -1.093 RESID 151 (L): CB 40.557 40.557 42.214 -1.657 RESID 151 (L): H 7.571 7.571 7.655 -0.084 RESID 152 (D): N 116.908 116.908 114.544 2.364 RESID 152 (D): C 175.895 175.895 176.120 -0.225 RESID 152 (D): CA 53.746 53.746 53.065 0.681 RESID 152 (D): CB 41.286 41.286 40.881 0.405 RESID 152 (D): H 7.630 7.630 8.086 -0.456 RESID 153 (I): N 122.319 122.319 123.485 -1.166 RESID 153 (I): C 173.853 173.853 175.226 -1.373 RESID 153 (I): CA 59.638 59.638 60.816 -1.178 RESID 153 (I): CB 34.747 34.747 35.505 -0.758 RESID 153 (I): H 7.403 7.403 7.481 -0.078 RESID 154 (R): N 124.387 124.387 126.253 -1.866 RESID 154 (R): C 175.827 175.827 175.190 0.637 RESID 154 (R): CA 53.765 53.765 54.069 -0.304 RESID 154 (R): CB 31.680 31.680 32.611 -0.931 RESID 154 (R): H 8.139 8.139 7.912 0.227 RESID 155 (Q): N 127.249 127.249 125.500 1.749 RESID 155 (Q): C 177.138 177.138 176.432 0.706 RESID 155 (Q): CA 55.402 55.402 56.081 -0.679 RESID 155 (Q): CB 26.369 26.369 29.216 -2.847 RESID 155 (Q): H 7.672 7.672 7.617 0.055 RESID 156 (G): N 116.938 116.938 113.559 3.379 RESID 156 (G): C 173.487 173.487 174.857 -1.370 RESID 156 (G): CA 44.636 44.636 43.377 1.259 RESID 156 (G): H 9.758 9.758 8.941 0.817 RESID 157 (P): C 177.032 177.032 176.919 0.113 RESID 157 (P): CA 65.230 65.230 64.642 0.588 RESID 157 (P): CB 29.734 29.734 31.949 -2.215 RESID 158 (K): N 115.461 115.461 115.858 -0.397 RESID 158 (K): C 175.647 175.647 175.858 -0.211 RESID 158 (K): CA 53.583 53.583 55.075 -1.492 RESID 158 (K): CB 31.253 31.253 32.222 -0.969 RESID 158 (K): H 8.450 8.450 7.814 0.636 RESID 159 (E): N 126.095 126.095 122.655 3.440 RESID 159 (E): C 174.613 174.613 174.676 -0.063 RESID 159 (E): CA 53.043 53.043 53.960 -0.917 RESID 159 (E): CB 30.960 30.960 30.806 0.154 RESID 159 (E): H 6.953 6.953 7.534 -0.581 RESID 160 (P): C 177.565 177.565 176.960 0.605 RESID 160 (P): CA 62.981 62.981 63.223 -0.242 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 125.206 3.081 RESID 161 (F): C 176.802 176.802 176.879 -0.077 RESID 161 (F): CA 62.535 62.535 62.285 0.250 RESID 161 (F): CB 38.448 38.448 39.725 -1.277 RESID 161 (F): H 9.394 9.394 9.181 0.213 RESID 162 (R): N 116.012 116.012 117.474 -1.462 RESID 162 (R): C 177.306 177.306 177.422 -0.116 RESID 162 (R): CA 59.309 59.309 58.664 0.645 RESID 162 (R): CB 28.973 28.973 28.760 0.213 RESID 162 (R): H 8.971 8.971 8.398 0.573 RESID 163 (D): N 119.311 119.311 120.765 -1.454 RESID 163 (D): C 178.200 178.200 177.579 0.621 RESID 163 (D): CA 56.674 56.674 56.808 -0.134 RESID 163 (D): CB 39.404 39.404 40.734 -1.331 RESID 163 (D): H 6.904 6.904 7.754 -0.850 RESID 164 (Y): N 124.751 124.751 121.822 2.929 RESID 164 (Y): C 175.827 175.827 177.632 -1.805 RESID 164 (Y): CA 59.022 59.022 60.921 -1.899 RESID 164 (Y): CB 37.334 37.334 38.229 -0.895 RESID 164 (Y): H 7.530 7.530 7.610 -0.080 RESID 165 (V): N 120.451 120.451 118.967 1.484 RESID 165 (V): C 177.809 177.809 177.887 -0.078 RESID 165 (V): CA 65.890 65.890 66.857 -0.967 RESID 165 (V): CB 30.516 30.516 31.081 -0.565 RESID 165 (V): H 8.199 8.199 8.030 0.169 RESID 166 (D): N 117.911 117.911 119.625 -1.714 RESID 166 (D): C 178.810 178.810 178.997 -0.187 RESID 166 (D): CA 57.211 57.211 57.495 -0.284 RESID 166 (D): CB 40.419 40.419 40.144 0.275 RESID 166 (D): H 7.436 7.436 7.809 -0.373 RESID 167 (R): N 119.417 119.417 119.914 -0.497 RESID 167 (R): C 178.956 178.956 178.721 0.235 RESID 167 (R): CA 59.500 59.500 59.287 0.213 RESID 167 (R): CB 29.748 29.748 30.232 -0.484 RESID 167 (R): H 7.846 7.846 7.918 -0.072 RESID 168 (F): N 124.802 124.802 121.319 3.483 RESID 168 (F): C 177.173 177.173 177.086 0.087 RESID 168 (F): CA 61.738 61.738 61.843 -0.104 RESID 168 (F): CB 38.397 38.397 38.791 -0.394 RESID 168 (F): H 8.937 8.937 8.542 0.395 RESID 169 (Y): N 116.773 116.773 119.379 -2.606 RESID 169 (Y): C 178.933 178.933 177.438 1.495 RESID 169 (Y): CA 62.795 62.795 62.274 0.521 RESID 169 (Y): CB 36.463 36.463 38.470 -2.007 RESID 169 (Y): H 8.588 8.588 8.755 -0.167 RESID 170 (K): N 121.137 121.137 119.352 1.785 RESID 170 (K): C 179.460 179.460 179.178 0.282 RESID 170 (K): CA 59.469 59.469 59.464 0.006 RESID 170 (K): CB 31.416 31.416 31.979 -0.562 RESID 170 (K): H 8.188 8.188 8.366 -0.178 RESID 171 (T): N 117.164 117.164 116.497 0.667 RESID 171 (T): C 175.757 175.757 176.162 -0.405 RESID 171 (T): CA 65.985 65.985 65.626 0.358 RESID 171 (T): CB 67.866 67.866 68.497 -0.631 RESID 171 (T): H 7.593 7.593 7.884 -0.291 RESID 172 (L): N 122.652 122.652 121.845 0.807 RESID 172 (L): C 178.272 178.272 179.045 -0.773 RESID 172 (L): CA 57.093 57.093 57.584 -0.491 RESID 172 (L): CB 41.061 41.061 41.523 -0.462 RESID 172 (L): H 7.822 7.822 8.075 -0.253 RESID 173 (R): N 116.836 116.836 117.940 -1.104 RESID 173 (R): C 177.861 177.861 178.269 -0.408 RESID 173 (R): CA 57.454 57.454 58.151 -0.697 RESID 173 (R): CB 28.836 28.836 29.420 -0.584 RESID 173 (R): H 7.868 7.868 7.996 -0.128 RESID 174 (A): N 122.072 122.072 119.400 2.672 RESID 174 (A): C 178.754 178.754 177.417 1.337 RESID 174 (A): CA 53.140 53.140 52.208 0.932 RESID 174 (A): CB 17.696 17.696 19.064 -1.368 RESID 174 (A): H 7.502 7.502 7.270 0.232 RESID 175 (E): N 118.608 118.608 119.134 -0.526 RESID 175 (E): CA 56.862 56.862 55.041 1.821 RESID 175 (E): CB 29.061 29.061 30.095 -1.034 RESID 175 (E): H 7.891 7.891 7.449 0.442 RESID 176 (Q): C 176.010 176.010 174.730 1.280 RESID 176 (Q): CA 55.871 55.871 55.448 0.423 RESID 176 (Q): CB 27.612 27.612 28.086 -0.474 RESID 177 (A): N 123.211 123.211 126.702 -3.491 RESID 177 (A): C 177.935 177.935 176.083 1.852 RESID 177 (A): CA 52.492 52.492 50.698 1.794 RESID 177 (A): CB 18.267 18.267 21.175 -2.908 RESID 177 (A): H 7.910 7.910 8.244 -0.334 RESID 178 (S): N 114.405 114.405 115.408 -1.003 RESID 178 (S): C 174.829 174.829 175.706 -0.877 RESID 178 (S): CA 57.818 57.818 58.639 -0.821 RESID 178 (S): CB 63.324 63.324 64.765 -1.441 RESID 178 (S): H 8.050 8.050 8.365 -0.315 RESID 179 (Q): N 121.601 121.601 121.507 0.094 RESID 179 (Q): CA 56.477 56.477 59.326 -2.849 RESID 179 (Q): CB 28.612 28.612 28.721 -0.109 RESID 179 (Q): H 8.387 8.387 9.082 -0.695 RESID 182 (K): C 177.038 177.038 178.892 -1.854 RESID 183 (N): N 119.440 119.440 119.036 0.404 RESID 183 (N): C 175.535 175.535 177.380 -1.845 RESID 183 (N): CA 53.510 53.510 56.815 -3.305 RESID 183 (N): CB 38.063 38.063 38.486 -0.423 RESID 183 (N): H 8.361 8.361 8.375 -0.014 RESID 184 (A): N 123.874 123.874 122.462 1.412 RESID 184 (A): C 178.395 178.395 179.108 -0.713 RESID 184 (A): CA 53.252 53.252 54.977 -1.725 RESID 184 (A): CB 18.013 18.013 18.324 -0.311 RESID 184 (A): H 8.113 8.113 7.661 0.452 RESID 185 (A): N 122.374 122.374 121.457 0.917 RESID 185 (A): C 179.011 179.011 179.383 -0.372 RESID 185 (A): CA 52.991 52.991 55.538 -2.547 RESID 185 (A): CB 17.509 17.509 18.583 -1.074 RESID 185 (A): H 8.228 8.228 7.873 0.355 RESID 186 (T): N 114.868 114.868 110.180 4.688 RESID 186 (T): C 175.524 175.524 176.900 -1.376 RESID 186 (T): CA 64.805 64.805 65.715 -0.910 RESID 186 (T): CB 68.599 68.599 69.177 -0.578 RESID 186 (T): H 8.065 8.065 8.009 0.056 RESID 187 (E): N 120.429 120.429 120.191 0.238 RESID 187 (E): C 177.966 177.966 177.594 0.372 RESID 187 (E): CA 59.121 59.121 58.486 0.635 RESID 187 (E): CB 28.388 28.388 30.336 -1.948 RESID 187 (E): H 8.501 8.501 8.147 0.354 RESID 188 (T): N 113.138 113.138 113.629 -0.491 RESID 188 (T): C 176.432 176.432 175.907 0.525 RESID 188 (T): CA 64.518 64.518 64.544 -0.026 RESID 188 (T): CB 68.412 68.412 70.351 -1.939 RESID 188 (T): H 7.655 7.655 8.264 -0.609 RESID 189 (L): N 123.675 123.675 123.676 -0.001 RESID 189 (L): C 177.464 177.464 178.286 -0.822 RESID 189 (L): CA 57.020 57.020 58.128 -1.108 RESID 189 (L): CB 41.061 41.061 41.015 0.046 RESID 189 (L): H 7.774 7.774 7.934 -0.160 RESID 190 (L): N 119.986 119.986 120.518 -0.532 RESID 190 (L): C 180.380 180.380 177.894 2.486 RESID 190 (L): CA 57.020 57.020 57.815 -0.795 RESID 190 (L): CB 40.622 40.622 41.201 -0.579 RESID 190 (L): H 7.555 7.555 7.751 -0.196 RESID 191 (V): N 117.204 117.204 112.304 4.900 RESID 191 (V): C 177.419 177.419 178.597 -1.178 RESID 191 (V): CA 65.633 65.633 64.244 1.389 RESID 191 (V): CB 30.956 30.956 31.192 -0.236 RESID 191 (V): H 7.362 7.362 7.307 0.055 RESID 192 (Q): N 117.410 117.410 121.449 -4.039 RESID 192 (Q): C 177.688 177.688 177.735 -0.047 RESID 192 (Q): CA 58.390 58.390 58.531 -0.141 RESID 192 (Q): CB 27.993 27.993 28.583 -0.590 RESID 192 (Q): H 7.833 7.833 8.626 -0.793 RESID 193 (N): N 115.828 115.828 115.226 0.602 RESID 193 (N): C 174.885 174.885 173.981 0.904 RESID 193 (N): CA 52.412 52.412 52.958 -0.546 RESID 193 (N): CB 37.762 37.762 39.407 -1.645 RESID 193 (N): H 7.754 7.754 8.381 -0.627 RESID 194 (A): N 124.973 124.973 122.459 2.514 RESID 194 (A): C 175.707 175.707 176.815 -1.108 RESID 194 (A): CA 51.299 51.299 51.950 -0.651 RESID 194 (A): CB 17.899 17.899 19.654 -1.754 RESID 194 (A): H 7.223 7.223 7.464 -0.241 RESID 195 (N): N 119.681 119.681 119.718 -0.037 RESID 195 (N): C 172.979 172.979 175.378 -2.399 RESID 195 (N): CA 50.977 50.977 52.209 -1.232 RESID 195 (N): CB 34.826 34.826 37.660 -2.834 RESID 195 (N): H 8.998 8.998 8.169 0.829 RESID 196 (P): C 178.957 178.957 178.227 0.730 RESID 196 (P): CA 66.313 66.313 66.026 0.287 RESID 196 (P): CB 31.188 31.188 31.796 -0.608 RESID 197 (D): N 115.972 115.972 117.391 -1.419 RESID 197 (D): C 179.114 179.114 178.080 1.034 RESID 197 (D): CA 56.882 56.882 56.355 0.527 RESID 197 (D): CB 40.323 40.323 40.617 -0.293 RESID 197 (D): H 7.626 7.626 9.205 -1.579 RESID 198 (C): N 116.920 116.920 119.287 -2.367 RESID 198 (C): C 176.548 176.548 176.133 0.415 RESID 198 (C): CA 63.112 63.112 61.808 1.304 RESID 198 (C): CB 27.065 27.065 28.263 -1.198 RESID 198 (C): H 8.484 8.484 7.915 0.569 RESID 199 (K): N 122.047 122.047 121.010 1.037 RESID 199 (K): C 178.115 178.115 178.463 -0.348 RESID 199 (K): CA 60.964 60.964 60.013 0.951 RESID 199 (K): CB 31.374 31.374 32.355 -0.981 RESID 199 (K): H 9.403 9.403 8.558 0.845 RESID 200 (T): N 113.368 113.368 112.660 0.708 RESID 200 (T): C 176.421 176.421 176.568 -0.147 RESID 200 (T): CA 66.219 66.219 65.762 0.457 RESID 200 (T): CB 68.305 68.305 68.412 -0.107 RESID 200 (T): H 7.513 7.513 7.706 -0.193 RESID 201 (I): N 122.754 122.754 121.764 0.990 RESID 201 (I): C 178.422 178.422 178.310 0.112 RESID 201 (I): CA 63.967 63.967 63.974 -0.007 RESID 201 (I): CB 37.242 37.242 37.832 -0.590 RESID 201 (I): H 6.717 6.717 7.062 -0.345 RESID 202 (L): N 119.172 119.172 120.385 -1.213 RESID 202 (L): C 180.658 180.658 178.953 1.705 RESID 202 (L): CA 57.088 57.088 57.712 -0.624 RESID 202 (L): CB 40.987 40.987 41.447 -0.460 RESID 202 (L): H 8.393 8.393 8.479 -0.086 RESID 203 (K): N 119.364 119.364 118.601 0.763 RESID 203 (K): C 178.347 178.347 177.102 1.245 RESID 203 (K): CA 58.297 58.297 57.966 0.331 RESID 203 (K): CB 30.704 30.704 32.546 -1.842 RESID 203 (K): H 8.407 8.407 8.476 -0.069 RESID 204 (A): N 120.509 120.509 121.100 -0.591 RESID 204 (A): C 178.811 178.811 177.594 1.217 RESID 204 (A): CA 52.929 52.929 51.781 1.149 RESID 204 (A): CB 17.493 17.493 19.320 -1.827 RESID 204 (A): H 7.076 7.076 7.430 -0.354 RESID 205 (L): N 118.566 118.566 120.443 -1.877 RESID 205 (L): C 178.468 178.468 177.438 1.030 RESID 205 (L): CA 55.890 55.890 54.349 1.541 RESID 205 (L): CB 41.396 41.396 42.413 -1.017 RESID 205 (L): H 7.325 7.325 7.247 0.078 RESID 206 (G): N 104.977 104.977 107.459 -2.482 RESID 206 (G): C 171.732 171.732 174.931 -3.199 RESID 206 (G): CA 43.912 43.912 44.333 -0.421 RESID 206 (G): H 7.392 7.392 8.436 -1.044 RESID 207 (P): C 178.103 178.103 177.614 0.489 RESID 207 (P): CA 63.017 63.017 63.914 -0.898 RESID 207 (P): CB 30.945 30.945 32.103 -1.158 RESID 208 (G): N 109.990 109.990 106.873 3.117 RESID 208 (G): C 174.548 174.548 173.996 0.552 RESID 208 (G): CA 44.911 44.911 44.199 0.712 RESID 208 (G): H 8.660 8.660 8.091 0.569 RESID 209 (A): N 123.671 123.671 123.853 -0.182 RESID 209 (A): C 177.737 177.737 177.352 0.385 RESID 209 (A): CA 52.003 52.003 52.520 -0.517 RESID 209 (A): CB 18.649 18.649 19.224 -0.575 RESID 209 (A): H 7.060 7.060 7.718 -0.658 RESID 210 (T): N 113.573 113.573 114.641 -1.068 RESID 210 (T): C 175.876 175.876 176.052 -0.176 RESID 210 (T): CA 59.969 59.969 61.620 -1.651 RESID 210 (T): CB 70.921 70.921 70.171 0.750 RESID 210 (T): H 8.509 8.509 8.012 0.497 RESID 211 (L): N 122.818 122.818 123.703 -0.885 RESID 211 (L): C 179.156 179.156 179.036 0.120 RESID 211 (L): CA 57.717 57.717 58.695 -0.978 RESID 211 (L): CB 40.094 40.094 41.356 -1.262 RESID 211 (L): H 8.808 8.808 8.743 0.065 RESID 212 (E): N 117.954 117.954 119.382 -1.428 RESID 212 (E): C 179.562 179.562 178.903 0.659 RESID 212 (E): CA 59.912 59.912 59.871 0.041 RESID 212 (E): CB 28.175 28.175 29.288 -1.113 RESID 212 (E): H 8.486 8.486 8.758 -0.272 RESID 213 (E): N 120.923 120.923 119.507 1.416 RESID 213 (E): C 180.145 180.145 179.046 1.099 RESID 213 (E): CA 59.008 59.008 59.413 -0.405 RESID 213 (E): CB 28.702 28.702 29.354 -0.652 RESID 213 (E): H 7.686 7.686 7.566 0.120 RESID 214 (M): N 120.367 120.367 119.513 0.854 RESID 214 (M): C 177.479 177.479 178.352 -0.873 RESID 214 (M): CA 59.799 59.799 59.947 -0.148 RESID 214 (M): CB 32.189 32.189 32.614 -0.425 RESID 214 (M): H 8.438 8.438 8.412 0.026 RESID 215 (M): N 117.265 117.265 119.527 -2.262 RESID 215 (M): C 179.727 179.727 178.258 1.469 RESID 215 (M): CA 58.940 58.940 58.398 0.542 RESID 215 (M): CB 31.807 31.807 32.087 -0.280 RESID 215 (M): H 8.680 8.680 8.411 0.269 RESID 216 (T): N 117.065 117.065 115.047 2.018 RESID 216 (T): C 176.723 176.723 176.928 -0.205 RESID 216 (T): CA 66.075 66.075 66.331 -0.256 RESID 216 (T): CB 68.120 68.120 68.752 -0.632 RESID 216 (T): H 8.238 8.238 7.986 0.252 RESID 217 (A): N 123.284 123.284 124.370 -1.086 RESID 217 (A): C 179.598 179.598 178.345 1.253 RESID 217 (A): CA 54.428 54.428 54.387 0.041 RESID 217 (A): CB 18.026 18.026 18.607 -0.581 RESID 217 (A): H 7.900 7.900 8.078 -0.178 RESID 218 (C): N 111.318 111.318 116.132 -4.814 RESID 218 (C): C 175.569 175.569 174.070 1.499 RESID 218 (C): CA 59.945 59.945 58.070 1.875 RESID 218 (C): CB 27.627 27.627 28.451 -0.824 RESID 218 (C): H 7.318 7.318 7.636 -0.318 RESID 219 (Q): N 122.549 122.549 121.513 1.036 RESID 219 (Q): C 176.515 176.515 176.270 0.245 RESID 219 (Q): CA 57.863 57.863 56.934 0.928 RESID 219 (Q): CB 27.685 27.685 28.183 -0.498 RESID 219 (Q): H 7.437 7.437 7.366 0.071 RESID 220 (G): N 110.115 110.115 113.119 -3.004 RESID 220 (G): C 174.546 174.546 173.912 0.634 RESID 220 (G): CA 44.931 44.931 45.484 -0.553 RESID 220 (G): H 8.555 8.555 8.725 -0.170 N HA C CA CB H RESID 3 (V): -0.039 ----- -0.284 -1.709 -1.990 -0.122 RESID 4 (Q): 0.466 ----- 1.215 -0.035 -0.913 -0.216 RESID 5 (N): 1.836 ----- -0.272 -2.893 -1.487 0.034 RESID 6 (L): -4.925 ----- 1.457 -0.136 -1.603 -0.579 RESID 7 (Q): -1.318 ----- -0.049 0.291 -0.317 -0.646 RESID 8 (G): 1.190 ----- 0.213 -0.161 ----- 0.413 RESID 9 (Q): 1.231 ----- -0.413 -1.306 -0.539 -0.167 RESID 10 (M): -1.996 ----- -0.364 -0.728 -0.806 -0.220 RESID 11 (V): 4.052 ----- 0.267 0.824 -0.405 0.116 RESID 12 (H): 0.233 ----- ----- 1.164 0.604 -0.128 RESID 13 (Q): -0.957 ----- -0.285 -0.625 0.593 0.143 RESID 14 (A): -1.082 ----- 0.292 -0.443 -1.648 -0.021 RESID 15 (I): -1.086 ----- -1.807 -0.198 -0.557 -0.299 RESID 16 (S): 0.683 ----- 0.010 -1.817 -0.331 -0.077 RESID 17 (P): ----- ----- 0.392 -0.703 -0.856 ----- RESID 18 (R): -0.700 ----- 1.152 -0.683 -1.088 -0.660 RESID 19 (T): 2.176 ----- -0.892 -0.942 -0.661 0.269 RESID 20 (L): -1.040 ----- -0.682 -0.577 -1.222 -0.637 RESID 21 (N): -1.141 ----- 0.073 -0.793 -1.159 0.222 RESID 22 (A): -0.972 ----- ----- -0.756 -0.620 -0.277 RESID 23 (W): ----- ----- -2.182 -2.023 -0.547 ----- RESID 24 (V): 0.113 ----- 0.456 0.036 -0.520 0.116 RESID 25 (K): -3.462 ----- 0.084 -1.043 -1.541 0.193 RESID 26 (V): ----- ----- -0.526 -1.017 ----- ----- RESID 27 (V): 1.698 ----- 1.335 -0.764 -0.838 -0.109 RESID 28 (E): 0.723 ----- -0.755 -0.498 -0.541 0.588 RESID 29 (E): -1.895 ----- -0.192 -0.059 -0.473 -0.016 RESID 30 (K): -3.588 ----- 0.895 1.056 1.306 0.073 RESID 31 (A): 0.276 ----- -2.700 -1.780 -1.861 0.511 RESID 32 (F): -3.363 ----- 0.144 1.612 -1.370 -0.845 RESID 33 (S): -2.709 ----- -1.423 0.646 -1.571 -0.421 RESID 34 (P): ----- ----- 0.614 0.486 -0.905 ----- RESID 35 (E): -2.047 ----- -0.782 -0.313 -0.023 0.767 RESID 36 (V): -2.443 ----- -0.379 -1.421 -1.351 0.394 RESID 37 (I): -0.840 ----- 0.506 0.009 -1.520 -0.134 RESID 38 (P): ----- ----- 1.151 -0.995 -1.949 ----- RESID 39 (M): -0.165 ----- -0.979 -0.115 -0.725 -0.498 RESID 40 (F): 0.018 ----- 1.435 -0.181 -1.370 -0.252 RESID 41 (S): -0.824 ----- 0.001 0.516 ----- 0.137 RESID 42 (A): -1.254 ----- -0.074 -0.116 -1.517 0.251 RESID 44 (S): -2.955 ----- 0.974 -1.075 0.121 -0.468 RESID 45 (E): 4.176 ----- 1.215 0.161 -1.282 -0.033 RESID 46 (G): 4.540 ----- 0.038 0.520 ----- 0.767 RESID 47 (A): -4.455 ----- 1.390 0.618 -0.263 -0.046 RESID 48 (T): -6.801 ----- 0.089 -0.870 0.469 0.535 RESID 49 (P): ----- ----- -1.509 0.455 -1.907 ----- RESID 50 (Q): -0.787 ----- 1.110 0.544 -0.183 0.403 RESID 51 (D): 0.410 ----- -0.811 -0.050 0.039 0.272 RESID 52 (L): 0.589 ----- -0.164 -0.500 -2.343 -0.297 RESID 53 (N): 0.925 ----- 0.553 -0.028 -1.858 0.198 RESID 54 (T): 1.961 ----- 0.463 -0.231 -1.293 0.300 RESID 55 (M): 0.975 ----- 0.195 1.957 0.532 -0.073 RESID 56 (L): 0.917 ----- -0.518 0.116 -1.087 0.486 RESID 57 (N): -2.038 ----- -0.622 -1.248 -1.300 -0.270 RESID 58 (T): -2.927 ----- -0.732 -1.611 -0.151 -0.393 RESID 59 (V): 4.401 ----- -0.652 2.035 -0.727 -0.248 RESID 60 (G): 2.248 ----- -0.793 -2.418 ----- 0.687 RESID 61 (G): 0.415 ----- -1.501 -1.057 ----- -0.194 RESID 62 (H): -3.536 ----- ----- -0.383 0.369 0.443 RESID 63 (Q): -5.144 ----- 1.505 0.875 -0.831 0.277 RESID 64 (A): 0.076 ----- 1.406 -0.141 -0.862 0.154 RESID 65 (A): 0.339 ----- -0.070 -0.699 -1.177 -0.355 RESID 66 (M): -2.562 ----- 1.081 -2.079 -2.352 -0.164 RESID 67 (Q): 2.157 ----- -0.086 -0.403 -1.314 -0.029 RESID 68 (M): -0.808 ----- 1.251 0.690 -0.460 -0.142 RESID 69 (L): 3.342 ----- -0.401 0.519 -0.535 -0.113 RESID 70 (K): -0.615 ----- 0.266 -1.024 -1.481 -0.053 RESID 71 (E): 0.847 ----- 0.233 0.087 -0.710 0.226 RESID 72 (T): 1.050 ----- -0.583 -0.429 -0.509 0.118 RESID 73 (I): 0.272 ----- -0.727 -0.422 -0.821 -0.326 RESID 74 (N): -1.224 ----- 0.994 -1.146 -1.144 -0.413 RESID 75 (E): 1.506 ----- 0.900 -0.228 -0.858 0.046 RESID 76 (E): 1.708 ----- 0.909 -0.688 -2.366 -0.015 RESID 77 (A): 3.036 ----- -0.690 -0.428 -1.337 0.317 RESID 78 (A): -0.907 ----- 1.392 -0.713 -1.472 -0.290 RESID 79 (E): 2.433 ----- -0.098 -0.883 -1.522 0.074 RESID 80 (W): -0.462 ----- 1.083 0.822 -0.893 -0.344 RESID 81 (D): 0.261 ----- 0.786 -0.107 -1.870 -0.051 RESID 82 (R): 2.082 ----- 0.017 0.038 -0.686 0.394 RESID 83 (L): -1.322 ----- -0.816 -1.802 -0.818 -0.292 RESID 84 (H): 3.192 ----- ----- 0.076 -2.039 -0.344 RESID 85 (P): ----- ----- 0.275 0.095 -1.488 ----- RESID 86 (V): 1.727 ----- 0.453 -0.935 -0.492 0.122 RESID 87 (H): 4.135 ----- ----- 0.798 -0.911 1.036 RESID 88 (A): -0.120 ----- -0.491 -0.817 -0.568 -0.238 RESID 89 (G): 0.542 ----- -2.334 -0.007 ----- -0.256 RESID 90 (P): ----- ----- 0.556 -0.367 -1.448 ----- RESID 91 (I): 5.107 ----- 0.311 -0.647 -0.819 0.173 RESID 92 (A): 0.833 ----- -2.277 -0.571 -1.194 -0.201 RESID 93 (P): ----- ----- 0.982 -0.877 -1.248 ----- RESID 94 (G): 8.536 ----- 0.380 -0.035 ----- 0.470 RESID 95 (Q): 1.217 ----- -0.062 -0.214 -2.401 -0.133 RESID 96 (M): 1.751 ----- 0.199 0.834 -0.824 0.115 RESID 97 (R): -0.887 ----- -1.235 -1.540 -2.062 0.081 RESID 98 (E): -2.648 ----- -0.266 -0.952 -0.675 -0.158 RESID 99 (P): ----- ----- 0.617 0.208 ----- ----- RESID 100 (R): 1.399 ----- 0.011 -1.300 -1.793 1.188 RESID 101 (G): 8.497 ----- 0.067 0.628 ----- 2.423 RESID 102 (S): -0.251 ----- 1.087 -0.152 -1.044 0.829 RESID 103 (D): -0.424 ----- 1.889 -0.475 0.260 -0.045 RESID 104 (I): 7.106 ----- -3.785 1.310 -1.685 -0.058 RESID 105 (A): -5.684 ----- -0.316 -1.528 -1.542 -0.632 RESID 106 (G): -4.312 ----- -1.762 -0.810 ----- -0.353 RESID 107 (T): -1.522 ----- 1.357 -1.497 -0.799 0.208 RESID 108 (T): -6.434 ----- -0.882 -0.981 -0.794 -0.514 RESID 109 (S): -4.676 ----- 0.410 -3.318 -0.894 -0.701 RESID 110 (T): -0.918 ----- 0.082 -0.999 0.429 0.399 RESID 111 (L): -0.436 ----- -0.122 -1.091 -1.181 0.062 RESID 112 (Q): -1.058 ----- 1.057 0.168 -0.772 -0.736 RESID 113 (E): 1.035 ----- -1.293 -0.746 -0.886 -0.067 RESID 114 (Q): -1.197 ----- -0.407 0.116 -1.984 -0.227 RESID 115 (I): -1.662 ----- 1.191 0.379 -0.490 -0.047 RESID 116 (G): 3.220 ----- 0.437 -0.063 ----- -0.011 RESID 117 (W): 0.783 ----- 0.742 2.820 -2.648 0.374 RESID 118 (M): -1.506 ----- 0.079 1.407 1.433 0.084 RESID 119 (T): -3.533 ----- -0.886 -0.896 0.368 0.021 RESID 120 (H): 0.414 ----- ----- 0.377 -3.230 -0.711 RESID 121 (N): -0.477 ----- -0.826 -1.896 0.969 -0.148 RESID 123 (P): ----- ----- 1.437 0.520 -0.484 ----- RESID 124 (I): 0.942 ----- 1.469 1.537 -0.683 -0.464 RESID 125 (P): ----- ----- -0.870 0.351 -2.000 ----- RESID 126 (V): -2.315 ----- -0.574 -0.423 -0.639 0.818 RESID 127 (G): -2.145 ----- -0.754 -0.528 ----- -0.840 RESID 128 (E): -0.193 ----- 0.923 -1.322 -1.088 -0.041 RESID 129 (I): 1.818 ----- -1.406 1.161 0.645 0.005 RESID 130 (Y): -2.989 ----- 0.916 -5.132 -1.936 -0.554 RESID 131 (K): -2.537 ----- -1.146 0.151 -1.116 0.085 RESID 132 (R): -0.733 ----- 0.179 0.378 -1.138 -0.401 RESID 133 (W): 2.572 ----- -0.514 -0.987 0.200 0.252 RESID 134 (I): -0.355 ----- -0.060 -0.822 -0.564 0.445 RESID 135 (I): 1.545 ----- 0.371 0.376 -1.100 0.596 RESID 136 (L): 1.997 ----- 1.818 0.320 -1.103 -0.028 RESID 137 (G): 1.323 ----- -0.531 -0.144 ----- 0.043 RESID 138 (L): 0.338 ----- 0.090 -0.050 -0.438 1.067 RESID 139 (N): 0.317 ----- 0.295 -0.035 0.075 0.248 RESID 140 (K): -0.688 ----- -0.124 0.138 -0.790 -0.060 RESID 141 (I): 0.346 ----- 0.373 -0.653 -0.679 -0.136 RESID 142 (V): 0.064 ----- 0.890 -1.111 -0.213 0.075 RESID 143 (R): -0.781 ----- 0.273 -1.172 -1.251 -0.555 RESID 144 (M): 1.229 ----- -0.627 0.216 -0.513 0.147 RESID 145 (Y): -1.037 ----- -0.157 -1.952 -0.924 -0.028 RESID 146 (S): 5.088 ----- ----- 0.387 -1.719 0.186 RESID 147 (P): ----- ----- -0.073 -0.664 -1.288 ----- RESID 148 (T): 2.441 ----- 1.839 0.678 -0.153 0.488 RESID 149 (S): -0.543 ----- 1.705 -0.793 -0.570 -0.070 RESID 150 (I): 4.971 ----- -1.275 -0.839 0.461 0.136 RESID 151 (L): -3.018 ----- 0.449 -1.093 -1.657 -0.084 RESID 152 (D): 2.364 ----- -0.225 0.681 0.405 -0.456 RESID 153 (I): -1.166 ----- -1.373 -1.178 -0.758 -0.078 RESID 154 (R): -1.866 ----- 0.637 -0.304 -0.931 0.227 RESID 155 (Q): 1.749 ----- 0.706 -0.679 -2.847 0.055 RESID 156 (G): 3.379 ----- -1.370 1.259 ----- 0.817 RESID 157 (P): ----- ----- 0.113 0.588 -2.215 ----- RESID 158 (K): -0.397 ----- -0.211 -1.492 -0.969 0.636 RESID 159 (E): 3.440 ----- -0.063 -0.917 0.154 -0.581 RESID 160 (P): ----- ----- 0.605 -0.242 -0.573 ----- RESID 161 (F): 3.081 ----- -0.077 0.250 -1.277 0.213 RESID 162 (R): -1.462 ----- -0.116 0.645 0.213 0.573 RESID 163 (D): -1.454 ----- 0.621 -0.134 -1.331 -0.850 RESID 164 (Y): 2.929 ----- -1.805 -1.899 -0.895 -0.080 RESID 165 (V): 1.484 ----- -0.078 -0.967 -0.565 0.169 RESID 166 (D): -1.714 ----- -0.187 -0.284 0.275 -0.373 RESID 167 (R): -0.497 ----- 0.235 0.213 -0.484 -0.072 RESID 168 (F): 3.483 ----- 0.087 -0.104 -0.394 0.395 RESID 169 (Y): -2.606 ----- 1.495 0.521 -2.007 -0.167 RESID 170 (K): 1.785 ----- 0.282 0.006 -0.562 -0.178 RESID 171 (T): 0.667 ----- -0.405 0.358 -0.631 -0.291 RESID 172 (L): 0.807 ----- -0.773 -0.491 -0.462 -0.253 RESID 173 (R): -1.104 ----- -0.408 -0.697 -0.584 -0.128 RESID 174 (A): 2.672 ----- 1.337 0.932 -1.368 0.232 RESID 175 (E): -0.526 ----- ----- 1.821 -1.034 0.442 RESID 176 (Q): ----- ----- 1.280 0.423 -0.474 ----- RESID 177 (A): -3.491 ----- 1.852 1.794 -2.908 -0.334 RESID 178 (S): -1.003 ----- -0.877 -0.821 -1.441 -0.315 RESID 179 (Q): 0.094 ----- ----- -2.849 -0.109 -0.695 RESID 182 (K): ----- ----- -1.854 ----- ----- ----- RESID 183 (N): 0.404 ----- -1.845 -3.305 -0.423 -0.014 RESID 184 (A): 1.412 ----- -0.713 -1.725 -0.311 0.452 RESID 185 (A): 0.917 ----- -0.372 -2.547 -1.074 0.355 RESID 186 (T): 4.688 ----- -1.376 -0.910 -0.578 0.056 RESID 187 (E): 0.238 ----- 0.372 0.635 -1.948 0.354 RESID 188 (T): -0.491 ----- 0.525 -0.026 -1.939 -0.609 RESID 189 (L): -0.001 ----- -0.822 -1.108 0.046 -0.160 RESID 190 (L): -0.532 ----- 2.486 -0.795 -0.579 -0.196 RESID 191 (V): 4.900 ----- -1.178 1.389 -0.236 0.055 RESID 192 (Q): -4.039 ----- -0.047 -0.141 -0.590 -0.793 RESID 193 (N): 0.602 ----- 0.904 -0.546 -1.645 -0.627 RESID 194 (A): 2.514 ----- -1.108 -0.651 -1.754 -0.241 RESID 195 (N): -0.037 ----- -2.399 -1.232 -2.834 0.829 RESID 196 (P): ----- ----- 0.730 0.287 -0.608 ----- RESID 197 (D): -1.419 ----- 1.034 0.527 -0.293 -1.579 RESID 198 (C): -2.367 ----- 0.415 1.304 -1.198 0.569 RESID 199 (K): 1.037 ----- -0.348 0.951 -0.981 0.845 RESID 200 (T): 0.708 ----- -0.147 0.457 -0.107 -0.193 RESID 201 (I): 0.990 ----- 0.112 -0.007 -0.590 -0.345 RESID 202 (L): -1.213 ----- 1.705 -0.624 -0.460 -0.086 RESID 203 (K): 0.763 ----- 1.245 0.331 -1.842 -0.069 RESID 204 (A): -0.591 ----- 1.217 1.149 -1.827 -0.354 RESID 205 (L): -1.877 ----- 1.030 1.541 -1.017 0.078 RESID 206 (G): -2.482 ----- -3.199 -0.421 ----- -1.044 RESID 207 (P): ----- ----- 0.489 -0.898 -1.158 ----- RESID 208 (G): 3.117 ----- 0.552 0.712 ----- 0.569 RESID 209 (A): -0.182 ----- 0.385 -0.517 -0.575 -0.658 RESID 210 (T): -1.068 ----- -0.176 -1.651 0.750 0.497 RESID 211 (L): -0.885 ----- 0.120 -0.978 -1.262 0.065 RESID 212 (E): -1.428 ----- 0.659 0.041 -1.113 -0.272 RESID 213 (E): 1.416 ----- 1.099 -0.405 -0.652 0.120 RESID 214 (M): 0.854 ----- -0.873 -0.148 -0.425 0.026 RESID 215 (M): -2.262 ----- 1.469 0.542 -0.280 0.269 RESID 216 (T): 2.018 ----- -0.205 -0.256 -0.632 0.252 RESID 217 (A): -1.086 ----- 1.253 0.041 -0.581 -0.178 RESID 218 (C): -4.814 ----- 1.499 1.875 -0.824 -0.318 RESID 219 (Q): 1.036 ----- 0.245 0.928 -0.498 0.071 RESID 220 (G): -3.004 ----- 0.634 -0.553 ----- -0.170 DATA CS_STAT_INFO N RMS: 2.474 ppm Count: 196 Average Difference: -0.070 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 206 Average Difference: -0.044 +/- 1.008 ppm DATA CS_STAT_INFO CA RMS: 1.073 ppm Count: 214 Average Difference: 0.301 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 196 Average Difference: 0.911 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 196 Average Difference: 0.002 +/- 0.452 ppm ############################################################################ For conformer 98: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.780 5.011 RESID 2 (I): C 175.063 175.063 174.500 0.563 RESID 2 (I): CA 60.065 60.065 59.885 0.180 RESID 2 (I): CB 36.867 36.867 41.173 -4.306 RESID 2 (I): H 8.831 8.831 8.071 0.760 RESID 3 (V): N 123.354 123.354 124.335 -0.981 RESID 3 (V): C 173.617 173.617 173.496 0.121 RESID 3 (V): CA 58.823 58.823 60.040 -1.217 RESID 3 (V): CB 34.329 34.329 37.019 -2.690 RESID 3 (V): H 8.860 8.860 9.019 -0.159 RESID 4 (Q): N 122.481 122.481 123.732 -1.251 RESID 4 (Q): C 176.888 176.888 175.622 1.266 RESID 4 (Q): CA 54.550 54.550 54.656 -0.106 RESID 4 (Q): CB 29.830 29.830 30.552 -0.722 RESID 4 (Q): H 8.296 8.296 8.539 -0.243 RESID 5 (N): N 124.947 124.947 124.745 0.202 RESID 5 (N): C 177.119 177.119 177.086 0.033 RESID 5 (N): CA 50.735 50.735 53.468 -2.733 RESID 5 (N): CB 38.044 38.044 39.574 -1.530 RESID 5 (N): H 8.826 8.826 8.889 -0.063 RESID 6 (L): N 119.183 119.183 124.278 -5.095 RESID 6 (L): C 178.117 178.117 177.643 0.474 RESID 6 (L): CA 56.988 56.988 57.437 -0.449 RESID 6 (L): CB 40.486 40.486 42.163 -1.677 RESID 6 (L): H 8.105 8.105 8.769 -0.664 RESID 7 (Q): N 116.388 116.388 117.929 -1.541 RESID 7 (Q): C 176.227 176.227 176.073 0.154 RESID 7 (Q): CA 55.791 55.791 55.427 0.364 RESID 7 (Q): CB 27.704 27.704 28.925 -1.221 RESID 7 (Q): H 7.501 7.501 8.349 -0.848 RESID 8 (G): N 108.183 108.183 106.072 2.111 RESID 8 (G): C 174.173 174.173 173.851 0.322 RESID 8 (G): CA 45.064 45.064 45.125 -0.061 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.100 1.387 RESID 9 (Q): C 175.131 175.131 175.519 -0.388 RESID 9 (Q): CA 53.886 53.886 55.072 -1.187 RESID 9 (Q): CB 28.735 28.735 29.210 -0.475 RESID 9 (Q): H 7.851 7.851 7.992 -0.141 RESID 10 (M): N 121.210 121.210 122.661 -1.451 RESID 10 (M): C 175.932 175.932 176.586 -0.654 RESID 10 (M): CA 53.785 53.785 54.017 -0.233 RESID 10 (M): CB 30.347 30.347 31.075 -0.728 RESID 10 (M): H 8.400 8.400 8.594 -0.194 RESID 11 (V): N 120.416 120.416 120.484 -0.068 RESID 11 (V): C 174.205 174.205 174.223 -0.018 RESID 11 (V): CA 59.235 59.235 59.047 0.188 RESID 11 (V): CB 34.596 34.596 35.032 -0.436 RESID 11 (V): H 9.040 9.040 8.910 0.130 RESID 12 (H): N 121.909 121.909 119.489 2.420 RESID 12 (H): CA 56.870 56.870 54.110 2.760 RESID 12 (H): CB 31.668 31.668 30.335 1.333 RESID 12 (H): H 8.642 8.642 7.547 1.095 RESID 13 (Q): N 126.082 126.082 123.969 2.113 RESID 13 (Q): C 173.720 173.720 174.636 -0.916 RESID 13 (Q): CA 53.626 53.626 54.301 -0.675 RESID 13 (Q): CB 31.475 31.475 30.465 1.010 RESID 13 (Q): H 7.896 7.896 8.198 -0.302 RESID 14 (A): N 125.781 125.781 127.531 -1.750 RESID 14 (A): C 178.131 178.131 177.966 0.165 RESID 14 (A): CA 51.739 51.739 52.303 -0.564 RESID 14 (A): CB 18.009 18.009 19.553 -1.544 RESID 14 (A): H 8.247 8.247 8.352 -0.105 RESID 15 (I): N 121.877 121.877 121.574 0.303 RESID 15 (I): C 174.650 174.650 176.739 -2.089 RESID 15 (I): CA 61.603 61.603 61.587 0.016 RESID 15 (I): CB 37.613 37.613 37.951 -0.338 RESID 15 (I): H 8.202 8.202 8.416 -0.214 RESID 16 (S): N 123.697 123.697 121.820 1.877 RESID 16 (S): C 174.298 174.298 174.535 -0.237 RESID 16 (S): CA 55.836 55.836 56.656 -0.820 RESID 16 (S): CB 63.057 63.057 64.245 -1.188 RESID 16 (S): H 8.384 8.384 8.425 -0.041 RESID 17 (P): C 178.827 178.827 178.124 0.703 RESID 17 (P): CA 64.869 64.869 65.199 -0.330 RESID 17 (P): CB 31.142 31.142 31.773 -0.631 RESID 18 (R): N 116.504 116.504 117.276 -0.772 RESID 18 (R): C 179.351 179.351 177.975 1.376 RESID 18 (R): CA 58.833 58.833 59.848 -1.015 RESID 18 (R): CB 28.926 28.926 30.114 -1.188 RESID 18 (R): H 7.897 7.897 7.676 0.221 RESID 19 (T): N 119.908 119.908 117.758 2.150 RESID 19 (T): C 175.817 175.817 176.743 -0.926 RESID 19 (T): CA 65.762 65.762 66.699 -0.937 RESID 19 (T): CB 67.762 67.762 68.406 -0.645 RESID 19 (T): H 7.618 7.618 7.351 0.267 RESID 20 (L): N 121.346 121.346 121.655 -0.309 RESID 20 (L): C 178.591 178.591 178.838 -0.247 RESID 20 (L): CA 57.830 57.830 58.240 -0.410 RESID 20 (L): CB 40.426 40.426 41.490 -1.064 RESID 20 (L): H 7.956 7.956 8.561 -0.605 RESID 21 (N): N 116.331 116.331 117.343 -1.012 RESID 21 (N): C 177.526 177.526 177.382 0.144 RESID 21 (N): CA 55.679 55.679 56.160 -0.480 RESID 21 (N): CB 37.657 37.657 38.353 -0.696 RESID 21 (N): H 8.517 8.517 8.306 0.211 RESID 22 (A): N 122.526 122.526 123.347 -0.821 RESID 22 (A): CA 54.428 54.428 55.164 -0.736 RESID 22 (A): CB 17.409 17.409 18.122 -0.713 RESID 22 (A): H 7.702 7.702 7.967 -0.265 RESID 23 (W): C 175.906 175.906 178.116 -2.210 RESID 23 (W): CA 58.122 58.122 60.162 -2.040 RESID 23 (W): CB 29.341 29.341 29.874 -0.533 RESID 24 (V): N 118.480 118.480 119.549 -1.069 RESID 24 (V): C 178.306 178.306 177.521 0.785 RESID 24 (V): CA 66.097 66.097 65.734 0.363 RESID 24 (V): CB 30.675 30.675 31.518 -0.843 RESID 24 (V): H 8.221 8.221 8.193 0.028 RESID 25 (K): N 118.035 118.035 120.962 -2.927 RESID 25 (K): C 178.704 178.704 178.580 0.124 RESID 25 (K): CA 58.386 58.386 59.750 -1.364 RESID 25 (K): CB 30.792 30.792 32.317 -1.525 RESID 25 (K): H 7.698 7.698 7.518 0.180 RESID 26 (V): C 177.469 177.469 178.009 -0.540 RESID 26 (V): CA 65.601 65.601 66.661 -1.060 RESID 27 (V): N 120.533 120.533 118.756 1.777 RESID 27 (V): C 179.017 179.017 177.791 1.226 RESID 27 (V): CA 65.302 65.302 66.023 -0.721 RESID 27 (V): CB 29.846 29.846 30.652 -0.806 RESID 27 (V): H 7.246 7.246 7.375 -0.129 RESID 28 (E): N 119.999 119.999 118.985 1.014 RESID 28 (E): C 178.548 178.548 179.274 -0.726 RESID 28 (E): CA 58.829 58.829 59.514 -0.685 RESID 28 (E): CB 28.996 28.996 29.511 -0.515 RESID 28 (E): H 8.163 8.163 7.519 0.644 RESID 29 (E): N 116.358 116.358 118.980 -2.622 RESID 29 (E): C 178.425 178.425 178.939 -0.514 RESID 29 (E): CA 58.042 58.042 57.931 0.111 RESID 29 (E): CB 29.953 29.953 30.291 -0.338 RESID 29 (E): H 8.002 8.002 8.039 -0.037 RESID 30 (K): N 115.943 115.943 120.278 -4.335 RESID 30 (K): C 176.723 176.723 175.720 1.003 RESID 30 (K): CA 54.979 54.979 54.034 0.945 RESID 30 (K): CB 31.428 31.428 30.019 1.409 RESID 30 (K): H 8.310 8.310 8.359 -0.049 RESID 31 (A): N 123.665 123.665 123.746 -0.081 RESID 31 (A): C 174.015 174.015 177.071 -3.056 RESID 31 (A): CA 52.642 52.642 54.531 -1.889 RESID 31 (A): CB 16.588 16.588 18.439 -1.851 RESID 31 (A): H 7.781 7.781 7.476 0.305 RESID 32 (F): N 113.862 113.862 116.871 -3.009 RESID 32 (F): C 174.661 174.661 174.393 0.268 RESID 32 (F): CA 57.609 57.609 56.161 1.448 RESID 32 (F): CB 36.578 36.578 38.162 -1.584 RESID 32 (F): H 7.179 7.179 8.516 -1.337 RESID 33 (S): N 114.864 114.864 117.947 -3.083 RESID 33 (S): C 173.330 173.330 174.241 -0.911 RESID 33 (S): CA 56.575 56.575 57.827 -1.252 RESID 33 (S): CB 62.710 62.710 63.407 -0.697 RESID 33 (S): H 7.105 7.105 7.587 -0.482 RESID 34 (P): C 178.587 178.587 178.504 0.083 RESID 34 (P): CA 65.758 65.758 65.329 0.429 RESID 34 (P): CB 30.853 30.853 31.822 -0.969 RESID 35 (E): N 116.240 116.240 117.525 -1.285 RESID 35 (E): C 177.344 177.344 178.719 -1.375 RESID 35 (E): CA 58.325 58.325 58.982 -0.657 RESID 35 (E): CB 28.896 28.896 29.110 -0.214 RESID 35 (E): H 8.506 8.506 8.852 -0.346 RESID 36 (V): N 117.206 117.206 119.790 -2.584 RESID 36 (V): C 176.812 176.812 177.618 -0.806 RESID 36 (V): CA 64.643 64.643 66.187 -1.544 RESID 36 (V): CB 30.708 30.708 31.748 -1.040 RESID 36 (V): H 8.179 8.179 7.954 0.225 RESID 37 (I): N 119.576 119.576 120.446 -0.870 RESID 37 (I): C 175.364 175.364 174.953 0.411 RESID 37 (I): CA 67.294 67.294 67.111 0.184 RESID 37 (I): CB 34.031 34.031 35.543 -1.512 RESID 37 (I): H 7.438 7.438 7.525 -0.087 RESID 38 (P): C 180.208 180.208 179.071 1.137 RESID 38 (P): CA 64.991 64.991 65.976 -0.985 RESID 38 (P): CB 29.647 29.647 31.596 -1.948 RESID 39 (M): N 116.413 116.413 116.588 -0.175 RESID 39 (M): C 177.328 177.328 178.330 -1.002 RESID 39 (M): CA 57.774 57.774 57.781 -0.007 RESID 39 (M): CB 31.107 31.107 31.800 -0.693 RESID 39 (M): H 7.024 7.024 7.530 -0.506 RESID 40 (F): N 120.989 120.989 121.149 -0.160 RESID 40 (F): C 178.739 178.739 177.227 1.512 RESID 40 (F): CA 61.458 61.458 61.882 -0.424 RESID 40 (F): CB 37.571 37.571 38.868 -1.297 RESID 40 (F): H 8.736 8.736 8.985 -0.249 RESID 41 (S): N 114.834 114.834 116.171 -1.337 RESID 41 (S): C 175.784 175.784 176.579 -0.795 RESID 41 (S): CA 61.979 61.979 61.415 0.564 RESID 41 (S): H 8.329 8.329 8.122 0.207 RESID 42 (A): N 122.458 122.458 125.293 -2.835 RESID 42 (A): C 180.324 180.324 180.261 0.063 RESID 42 (A): CA 54.372 54.372 54.667 -0.295 RESID 42 (A): CB 17.418 17.418 18.561 -1.143 RESID 42 (A): H 7.710 7.710 7.575 0.135 RESID 44 (S): N 109.668 109.668 110.657 -0.989 RESID 44 (S): C 174.789 174.789 174.222 0.567 RESID 44 (S): CA 57.032 57.032 57.227 -0.195 RESID 44 (S): CB 62.801 62.801 62.675 0.126 RESID 44 (S): H 7.079 7.079 7.570 -0.491 RESID 45 (E): N 125.622 125.622 122.949 2.673 RESID 45 (E): C 178.227 178.227 177.385 0.842 RESID 45 (E): CA 57.752 57.752 57.336 0.416 RESID 45 (E): CB 28.288 28.288 29.072 -0.784 RESID 45 (E): H 7.015 7.015 7.248 -0.233 RESID 46 (G): N 115.828 115.828 110.825 5.003 RESID 46 (G): C 174.318 174.318 173.924 0.394 RESID 46 (G): CA 45.438 45.438 45.208 0.230 RESID 46 (G): H 9.212 9.212 8.606 0.606 RESID 47 (A): N 120.284 120.284 124.566 -4.282 RESID 47 (A): C 178.457 178.457 177.253 1.204 RESID 47 (A): CA 52.699 52.699 51.970 0.729 RESID 47 (A): CB 19.291 19.291 19.335 -0.044 RESID 47 (A): H 7.416 7.416 7.444 -0.028 RESID 48 (T): N 109.449 109.449 115.530 -6.081 RESID 48 (T): C 174.625 174.625 174.605 0.020 RESID 48 (T): CA 59.499 59.499 59.443 0.056 RESID 48 (T): CB 68.913 68.913 68.721 0.192 RESID 48 (T): H 8.718 8.718 7.969 0.749 RESID 49 (P): C 176.943 176.943 178.597 -1.654 RESID 49 (P): CA 66.751 66.751 66.167 0.584 RESID 49 (P): CB 29.736 29.736 31.649 -1.913 RESID 50 (Q): N 116.424 116.424 117.253 -0.829 RESID 50 (Q): C 178.919 178.919 177.827 1.092 RESID 50 (Q): CA 59.693 59.693 59.194 0.499 RESID 50 (Q): CB 28.084 28.084 28.357 -0.273 RESID 50 (Q): H 8.342 8.342 8.263 0.079 RESID 51 (D): N 120.826 120.826 120.321 0.505 RESID 51 (D): C 178.224 178.224 178.998 -0.774 RESID 51 (D): CA 57.228 57.228 57.202 0.027 RESID 51 (D): CB 40.617 40.617 40.493 0.124 RESID 51 (D): H 7.919 7.919 7.598 0.321 RESID 52 (L): N 120.317 120.317 119.873 0.444 RESID 52 (L): C 178.982 178.982 179.139 -0.157 RESID 52 (L): CA 57.690 57.690 57.974 -0.284 RESID 52 (L): CB 39.442 39.442 41.741 -2.299 RESID 52 (L): H 8.039 8.039 8.312 -0.273 RESID 53 (N): N 118.163 118.163 117.240 0.923 RESID 53 (N): C 178.149 178.149 177.562 0.587 RESID 53 (N): CA 56.040 56.040 56.154 -0.114 RESID 53 (N): CB 36.716 36.716 38.367 -1.651 RESID 53 (N): H 8.595 8.595 8.369 0.226 RESID 54 (T): N 120.183 120.183 118.090 2.093 RESID 54 (T): C 177.093 177.093 176.754 0.339 RESID 54 (T): CA 66.747 66.747 66.790 -0.042 RESID 54 (T): CB 67.605 67.605 68.576 -0.971 RESID 54 (T): H 8.362 8.362 8.001 0.361 RESID 55 (M): N 120.374 120.374 120.467 -0.093 RESID 55 (M): C 179.477 179.477 178.734 0.743 RESID 55 (M): CA 59.922 59.922 58.763 1.159 RESID 55 (M): CB 32.091 32.091 32.190 -0.099 RESID 55 (M): H 7.905 7.905 7.945 -0.040 RESID 56 (L): N 121.034 121.034 120.479 0.555 RESID 56 (L): C 178.977 178.977 179.453 -0.476 RESID 56 (L): CA 57.690 57.690 58.284 -0.594 RESID 56 (L): CB 40.223 40.223 41.509 -1.286 RESID 56 (L): H 8.525 8.525 7.990 0.535 RESID 57 (N): N 116.447 116.447 118.547 -2.100 RESID 57 (N): C 177.102 177.102 178.167 -1.065 RESID 57 (N): CA 54.773 54.773 56.009 -1.236 RESID 57 (N): CB 37.490 37.490 37.991 -0.501 RESID 57 (N): H 8.375 8.375 8.667 -0.292 RESID 58 (T): N 111.724 111.724 115.490 -3.766 RESID 58 (T): C 174.958 174.958 175.712 -0.754 RESID 58 (T): CA 63.653 63.653 65.553 -1.900 RESID 58 (T): CB 68.986 68.986 69.137 -0.151 RESID 58 (T): H 7.483 7.483 7.743 -0.260 RESID 59 (V): N 120.153 120.153 114.501 5.652 RESID 59 (V): C 175.994 175.994 176.762 -0.768 RESID 59 (V): CA 62.564 62.564 60.287 2.277 RESID 59 (V): CB 30.523 30.523 31.626 -1.103 RESID 59 (V): H 7.307 7.307 7.429 -0.122 RESID 60 (G): N 113.309 113.309 110.593 2.716 RESID 60 (G): C 174.472 174.472 175.283 -0.811 RESID 60 (G): CA 44.892 44.892 47.192 -2.300 RESID 60 (G): H 8.197 8.197 7.474 0.723 RESID 61 (G): N 108.981 108.981 108.355 0.626 RESID 61 (G): C 173.931 173.931 175.359 -1.428 RESID 61 (G): CA 44.938 44.938 45.780 -0.842 RESID 61 (G): H 8.205 8.205 8.267 -0.062 RESID 62 (H): N 119.423 119.423 123.319 -3.896 RESID 62 (H): CA 55.375 55.375 54.720 0.655 RESID 62 (H): CB 28.338 28.338 28.587 -0.249 RESID 62 (H): H 8.249 8.249 7.592 0.657 RESID 63 (Q): N 120.112 120.112 124.860 -4.748 RESID 63 (Q): C 178.619 178.619 176.845 1.774 RESID 63 (Q): CA 60.016 60.016 59.417 0.599 RESID 63 (Q): CB 27.470 27.470 28.435 -0.965 RESID 63 (Q): H 8.312 8.312 8.093 0.219 RESID 64 (A): N 122.070 122.070 123.207 -1.137 RESID 64 (A): C 180.645 180.645 178.801 1.844 RESID 64 (A): CA 54.363 54.363 54.829 -0.466 RESID 64 (A): CB 16.830 16.830 18.031 -1.201 RESID 64 (A): H 8.646 8.646 8.634 0.012 RESID 65 (A): N 122.101 122.101 120.905 1.196 RESID 65 (A): C 179.165 179.165 179.132 0.033 RESID 65 (A): CA 54.323 54.323 54.678 -0.355 RESID 65 (A): CB 17.403 17.403 18.325 -0.922 RESID 65 (A): H 7.938 7.938 7.811 0.127 RESID 66 (M): N 115.922 115.922 118.457 -2.535 RESID 66 (M): C 179.437 179.437 178.383 1.054 RESID 66 (M): CA 56.210 56.210 58.320 -2.110 RESID 66 (M): CB 29.680 29.680 32.051 -2.371 RESID 66 (M): H 8.328 8.328 8.485 -0.157 RESID 67 (Q): N 120.598 120.598 118.413 2.185 RESID 67 (Q): C 178.374 178.374 178.645 -0.271 RESID 67 (Q): CA 58.420 58.420 58.883 -0.463 RESID 67 (Q): CB 26.882 26.882 28.365 -1.483 RESID 67 (Q): H 8.174 8.174 8.215 -0.041 RESID 68 (M): N 119.693 119.693 118.935 0.758 RESID 68 (M): C 179.669 179.669 179.037 0.632 RESID 68 (M): CA 58.406 58.406 59.438 -1.032 RESID 68 (M): CB 31.717 31.717 32.614 -0.896 RESID 68 (M): H 7.557 7.557 7.725 -0.168 RESID 69 (L): N 123.248 123.248 119.857 3.391 RESID 69 (L): C 178.454 178.454 178.798 -0.344 RESID 69 (L): CA 58.521 58.521 57.972 0.549 RESID 69 (L): CB 40.712 40.712 41.241 -0.529 RESID 69 (L): H 8.287 8.287 8.394 -0.107 RESID 70 (K): N 119.528 119.528 120.306 -0.778 RESID 70 (K): C 178.891 178.891 178.600 0.291 RESID 70 (K): CA 59.369 59.369 60.092 -0.723 RESID 70 (K): CB 30.800 30.800 32.295 -1.495 RESID 70 (K): H 8.306 8.306 8.349 -0.043 RESID 71 (E): N 119.059 119.059 118.141 0.918 RESID 71 (E): C 179.464 179.464 179.254 0.210 RESID 71 (E): CA 59.103 59.103 59.386 -0.283 RESID 71 (E): CB 28.395 28.395 29.579 -1.184 RESID 71 (E): H 8.163 8.163 7.962 0.201 RESID 72 (T): N 117.976 117.976 117.363 0.613 RESID 72 (T): C 175.916 175.916 176.322 -0.406 RESID 72 (T): CA 66.907 66.907 67.314 -0.407 RESID 72 (T): CB 68.163 68.163 68.788 -0.625 RESID 72 (T): H 7.794 7.794 7.698 0.096 RESID 73 (I): N 122.293 122.293 122.195 0.098 RESID 73 (I): C 176.844 176.844 177.704 -0.860 RESID 73 (I): CA 65.347 65.347 65.715 -0.368 RESID 73 (I): CB 37.020 37.020 37.862 -0.842 RESID 73 (I): H 8.260 8.260 8.583 -0.323 RESID 74 (N): N 116.956 116.956 117.731 -0.775 RESID 74 (N): C 178.642 178.642 177.715 0.927 RESID 74 (N): CA 55.588 55.588 56.108 -0.520 RESID 74 (N): CB 37.023 37.023 37.792 -0.769 RESID 74 (N): H 8.165 8.165 8.603 -0.438 RESID 75 (E): N 122.128 122.128 120.812 1.316 RESID 75 (E): C 179.549 179.549 178.781 0.768 RESID 75 (E): CA 58.896 58.896 59.168 -0.272 RESID 75 (E): CB 28.408 28.408 29.400 -0.992 RESID 75 (E): H 7.915 7.915 7.909 0.006 RESID 76 (E): N 120.857 120.857 119.240 1.617 RESID 76 (E): C 179.419 179.419 178.588 0.831 RESID 76 (E): CA 57.647 57.647 58.349 -0.702 RESID 76 (E): CB 26.078 26.078 28.382 -2.304 RESID 76 (E): H 8.090 8.090 8.129 -0.039 RESID 77 (A): N 124.318 124.318 121.468 2.850 RESID 77 (A): C 178.886 178.886 179.170 -0.284 RESID 77 (A): CA 54.437 54.437 54.970 -0.533 RESID 77 (A): CB 16.640 16.640 18.086 -1.446 RESID 77 (A): H 8.246 8.246 7.971 0.275 RESID 78 (A): N 119.667 119.667 120.725 -1.058 RESID 78 (A): C 181.374 181.374 179.295 2.079 RESID 78 (A): CA 54.261 54.261 54.766 -0.505 RESID 78 (A): CB 16.777 16.777 18.263 -1.486 RESID 78 (A): H 7.439 7.439 7.671 -0.232 RESID 79 (E): N 121.472 121.472 119.737 1.735 RESID 79 (E): C 178.435 178.435 178.307 0.128 RESID 79 (E): CA 58.099 58.099 58.843 -0.744 RESID 79 (E): CB 28.086 28.086 29.779 -1.693 RESID 79 (E): H 7.696 7.696 7.595 0.101 RESID 80 (W): N 121.572 121.572 122.336 -0.764 RESID 80 (W): C 179.617 179.617 178.088 1.529 RESID 80 (W): CA 61.361 61.361 61.093 0.268 RESID 80 (W): CB 28.839 28.839 29.698 -0.859 RESID 80 (W): H 8.413 8.413 8.764 -0.351 RESID 81 (D): N 120.002 120.002 118.282 1.720 RESID 81 (D): C 178.558 178.558 178.588 -0.030 RESID 81 (D): CA 57.136 57.136 57.319 -0.183 RESID 81 (D): CB 38.951 38.951 39.943 -0.992 RESID 81 (D): H 8.161 8.161 8.156 0.005 RESID 82 (R): N 121.010 121.010 119.379 1.631 RESID 82 (R): C 178.218 178.218 178.332 -0.114 RESID 82 (R): CA 58.773 58.773 58.665 0.108 RESID 82 (R): CB 29.605 29.605 30.296 -0.691 RESID 82 (R): H 7.766 7.766 7.342 0.424 RESID 83 (L): N 117.107 117.107 118.243 -1.136 RESID 83 (L): C 176.303 176.303 177.114 -0.811 RESID 83 (L): CA 54.728 54.728 56.579 -1.851 RESID 83 (L): CB 41.570 41.570 42.371 -0.801 RESID 83 (L): H 7.525 7.525 7.742 -0.217 RESID 84 (H): N 117.358 117.358 115.334 2.024 RESID 84 (H): CA 52.667 52.667 52.493 0.174 RESID 84 (H): CB 26.492 26.492 29.851 -3.359 RESID 84 (H): H 7.603 7.603 7.890 -0.287 RESID 85 (P): C 177.121 177.121 177.038 0.083 RESID 85 (P): CA 62.693 62.693 62.714 -0.021 RESID 85 (P): CB 30.970 30.970 32.343 -1.373 RESID 86 (V): N 121.059 121.059 121.903 -0.844 RESID 86 (V): C 176.303 176.303 176.320 -0.017 RESID 86 (V): CA 61.702 61.702 63.489 -1.788 RESID 86 (V): CB 31.957 31.957 32.318 -0.361 RESID 86 (V): H 8.126 8.126 8.306 -0.180 RESID 87 (H): N 125.415 125.415 124.057 1.358 RESID 87 (H): CA 55.425 55.425 55.352 0.072 RESID 87 (H): CB 29.192 29.192 31.268 -2.076 RESID 87 (H): H 8.746 8.746 8.651 0.095 RESID 88 (A): N 127.648 127.648 129.837 -2.189 RESID 88 (A): C 177.480 177.480 177.798 -0.318 RESID 88 (A): CA 51.855 51.855 52.050 -0.195 RESID 88 (A): CB 18.400 18.400 18.921 -0.520 RESID 88 (A): H 8.377 8.377 8.584 -0.207 RESID 89 (G): N 109.302 109.302 108.150 1.152 RESID 89 (G): C 171.236 171.236 172.436 -1.200 RESID 89 (G): CA 43.948 43.948 43.888 0.060 RESID 89 (G): H 7.929 7.929 6.970 0.959 RESID 90 (P): C 176.953 176.953 176.052 0.901 RESID 90 (P): CA 62.511 62.511 62.623 -0.112 RESID 90 (P): CB 31.228 31.228 32.395 -1.167 RESID 91 (I): N 122.181 122.181 121.119 1.062 RESID 91 (I): C 175.776 175.776 176.480 -0.704 RESID 91 (I): CA 59.711 59.711 58.917 0.794 RESID 91 (I): CB 37.679 37.679 37.564 0.115 RESID 91 (I): H 8.239 8.239 8.160 0.079 RESID 92 (A): N 130.746 130.746 130.636 0.110 RESID 92 (A): C 175.049 175.049 176.833 -1.784 RESID 92 (A): CA 50.054 50.054 51.111 -1.057 RESID 92 (A): CB 17.059 17.059 18.553 -1.494 RESID 92 (A): H 8.260 8.260 8.894 -0.634 RESID 93 (P): C 178.165 178.165 177.241 0.924 RESID 93 (P): CA 63.580 63.580 64.602 -1.022 RESID 93 (P): CB 30.598 30.598 31.836 -1.238 RESID 94 (G): N 112.275 112.275 104.211 8.064 RESID 94 (G): C 174.269 174.269 173.773 0.496 RESID 94 (G): CA 44.895 44.895 44.894 0.001 RESID 94 (G): H 8.610 8.610 8.226 0.384 RESID 95 (Q): N 120.052 120.052 118.737 1.315 RESID 95 (Q): C 175.195 175.195 174.771 0.424 RESID 95 (Q): CA 54.175 54.175 54.547 -0.372 RESID 95 (Q): CB 28.925 28.925 31.576 -2.651 RESID 95 (Q): H 7.785 7.785 7.876 -0.091 RESID 96 (M): N 121.572 121.572 120.463 1.109 RESID 96 (M): C 176.072 176.072 175.235 0.837 RESID 96 (M): CA 54.297 54.297 54.626 -0.329 RESID 96 (M): CB 33.491 33.491 34.714 -1.223 RESID 96 (M): H 8.414 8.414 8.381 0.033 RESID 97 (R): N 123.907 123.907 126.960 -3.053 RESID 97 (R): C 174.875 174.875 175.715 -0.840 RESID 97 (R): CA 54.851 54.851 56.466 -1.615 RESID 97 (R): CB 29.102 29.102 31.072 -1.970 RESID 97 (R): H 8.664 8.664 8.601 0.063 RESID 98 (E): N 123.482 123.482 125.502 -2.020 RESID 98 (E): C 174.698 174.698 175.235 -0.537 RESID 98 (E): CA 53.830 53.830 55.196 -1.366 RESID 98 (E): CB 28.870 28.870 29.796 -0.926 RESID 98 (E): H 8.642 8.642 8.711 -0.069 RESID 99 (P): C 177.311 177.311 176.427 0.884 RESID 99 (P): CA 62.255 62.255 62.170 0.085 RESID 100 (R): N 122.208 122.208 120.713 1.495 RESID 100 (R): C 178.541 178.541 178.489 0.052 RESID 100 (R): CA 52.801 52.801 55.511 -2.710 RESID 100 (R): CB 29.642 29.642 32.138 -2.496 RESID 100 (R): H 9.697 9.697 8.501 1.196 RESID 101 (G): N 117.170 117.170 108.403 8.767 RESID 101 (G): C 176.082 176.082 176.025 0.057 RESID 101 (G): CA 48.020 48.020 47.531 0.489 RESID 101 (G): H 11.573 11.573 9.158 2.415 RESID 102 (S): N 115.094 115.094 115.900 -0.806 RESID 102 (S): C 176.937 176.937 176.210 0.727 RESID 102 (S): CA 60.434 60.434 61.899 -1.465 RESID 102 (S): CB 61.273 61.273 62.674 -1.401 RESID 102 (S): H 9.196 9.196 8.614 0.582 RESID 103 (D): N 123.328 123.328 123.166 0.162 RESID 103 (D): C 179.792 179.792 177.841 1.951 RESID 103 (D): CA 56.436 56.436 57.109 -0.673 RESID 103 (D): CB 40.620 40.620 40.423 0.197 RESID 103 (D): H 7.310 7.310 7.437 -0.127 RESID 104 (I): N 126.102 126.102 119.028 7.074 RESID 104 (I): C 172.720 172.720 176.517 -3.797 RESID 104 (I): CA 65.307 65.307 64.009 1.298 RESID 104 (I): CB 35.733 35.733 37.437 -1.704 RESID 104 (I): H 7.372 7.372 7.452 -0.080 RESID 105 (A): N 112.554 112.554 118.256 -5.702 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.637 -1.537 RESID 105 (A): CB 17.583 17.583 19.129 -1.546 RESID 105 (A): H 6.904 6.904 7.551 -0.647 RESID 106 (G): N 102.538 102.538 106.853 -4.315 RESID 106 (G): C 173.806 173.806 175.568 -1.762 RESID 106 (G): CA 44.927 44.927 45.744 -0.817 RESID 106 (G): H 6.898 6.898 7.255 -0.357 RESID 107 (T): N 113.544 113.544 115.390 -1.846 RESID 107 (T): C 177.016 177.016 175.579 1.437 RESID 107 (T): CA 63.516 63.516 64.875 -1.359 RESID 107 (T): CB 68.163 68.163 69.037 -0.874 RESID 107 (T): H 8.163 8.163 7.995 0.168 RESID 108 (T): N 106.573 106.573 115.555 -8.982 RESID 108 (T): C 173.268 173.268 173.073 0.195 RESID 108 (T): CA 60.605 60.605 62.414 -1.809 RESID 108 (T): CB 68.841 68.841 69.586 -0.745 RESID 108 (T): H 7.075 7.075 7.543 -0.468 RESID 109 (S): N 112.536 112.536 115.737 -3.201 RESID 109 (S): C 174.094 174.094 173.106 0.988 RESID 109 (S): CA 53.701 53.701 56.632 -2.931 RESID 109 (S): CB 65.895 65.895 65.099 0.796 RESID 109 (S): H 7.060 7.060 7.779 -0.719 RESID 110 (T): N 113.004 113.004 113.891 -0.887 RESID 110 (T): C 175.876 175.876 175.607 0.269 RESID 110 (T): CA 59.162 59.162 60.044 -0.882 RESID 110 (T): CB 70.769 70.769 70.954 -0.185 RESID 110 (T): H 8.787 8.787 8.152 0.635 RESID 111 (L): N 122.967 122.967 123.712 -0.745 RESID 111 (L): C 178.174 178.174 178.656 -0.482 RESID 111 (L): CA 56.860 56.860 58.422 -1.562 RESID 111 (L): CB 39.984 39.984 41.392 -1.408 RESID 111 (L): H 8.741 8.741 8.807 -0.066 RESID 112 (Q): N 116.024 116.024 116.556 -0.532 RESID 112 (Q): C 179.694 179.694 178.691 1.003 RESID 112 (Q): CA 59.104 59.104 59.182 -0.078 RESID 112 (Q): CB 26.831 26.831 27.689 -0.858 RESID 112 (Q): H 8.081 8.081 8.625 -0.544 RESID 113 (E): N 121.141 121.141 119.638 1.503 RESID 113 (E): C 177.759 177.759 179.089 -1.330 RESID 113 (E): CA 58.358 58.358 58.883 -0.525 RESID 113 (E): CB 28.283 28.283 28.952 -0.669 RESID 113 (E): H 7.593 7.593 7.615 -0.022 RESID 114 (Q): N 118.198 118.198 119.579 -1.381 RESID 114 (Q): C 178.242 178.242 178.777 -0.535 RESID 114 (Q): CA 59.583 59.583 59.379 0.204 RESID 114 (Q): CB 26.944 26.944 28.918 -1.974 RESID 114 (Q): H 7.933 7.933 8.211 -0.278 RESID 115 (I): N 118.448 118.448 120.120 -1.672 RESID 115 (I): C 179.560 179.560 178.185 1.375 RESID 115 (I): CA 65.155 65.155 64.887 0.268 RESID 115 (I): CB 37.279 37.279 37.760 -0.481 RESID 115 (I): H 8.568 8.568 8.641 -0.073 RESID 116 (G): N 111.302 111.302 107.974 3.328 RESID 116 (G): C 176.050 176.050 175.639 0.411 RESID 116 (G): CA 46.771 46.771 46.849 -0.078 RESID 116 (G): H 8.091 8.091 8.106 -0.015 RESID 117 (W): N 121.876 121.876 121.236 0.640 RESID 117 (W): C 178.942 178.942 178.598 0.344 RESID 117 (W): CA 61.621 61.621 58.292 3.329 RESID 117 (W): CB 26.857 26.857 29.706 -2.849 RESID 117 (W): H 8.199 8.199 7.743 0.456 RESID 118 (M): N 116.528 116.528 117.583 -1.055 RESID 118 (M): C 177.384 177.384 177.188 0.196 RESID 118 (M): CA 59.275 59.275 58.785 0.490 RESID 118 (M): CB 33.959 33.959 33.100 0.859 RESID 118 (M): H 8.442 8.442 8.293 0.149 RESID 119 (T): N 105.036 105.036 107.484 -2.448 RESID 119 (T): C 173.698 173.698 174.903 -1.205 RESID 119 (T): CA 60.667 60.667 61.471 -0.804 RESID 119 (T): CB 69.513 69.513 69.526 -0.013 RESID 119 (T): H 7.840 7.840 7.830 0.010 RESID 120 (H): N 123.828 123.828 123.062 0.766 RESID 120 (H): CA 56.865 56.865 57.150 -0.285 RESID 120 (H): CB 28.064 28.064 31.236 -3.172 RESID 120 (H): H 7.160 7.160 7.718 -0.558 RESID 121 (N): N 119.862 119.862 120.822 -0.960 RESID 121 (N): C 172.676 172.676 173.680 -1.004 RESID 121 (N): CA 48.832 48.832 51.514 -2.682 RESID 121 (N): CB 39.097 39.097 39.075 0.022 RESID 121 (N): H 7.310 7.310 7.700 -0.390 RESID 123 (P): C 177.534 177.534 176.018 1.516 RESID 123 (P): CA 63.741 63.741 63.301 0.440 RESID 123 (P): CB 31.775 31.775 32.242 -0.468 RESID 124 (I): N 122.925 122.925 122.071 0.854 RESID 124 (I): C 176.283 176.283 174.774 1.509 RESID 124 (I): CA 58.730 58.730 57.216 1.514 RESID 124 (I): CB 37.233 37.233 38.035 -0.802 RESID 124 (I): H 8.174 8.174 8.619 -0.445 RESID 125 (P): C 176.868 176.868 177.153 -0.285 RESID 125 (P): CA 62.385 62.385 62.139 0.246 RESID 125 (P): CB 27.782 27.782 29.923 -2.141 RESID 126 (V): N 116.272 116.272 118.352 -2.080 RESID 126 (V): C 176.584 176.584 177.108 -0.524 RESID 126 (V): CA 65.369 65.369 65.878 -0.509 RESID 126 (V): CB 29.835 29.835 30.547 -0.712 RESID 126 (V): H 8.968 8.968 8.099 0.869 RESID 127 (G): N 106.453 106.453 108.799 -2.346 RESID 127 (G): C 174.703 174.703 175.502 -0.799 RESID 127 (G): CA 46.759 46.759 47.234 -0.475 RESID 127 (G): H 7.649 7.649 8.427 -0.778 RESID 128 (E): N 121.659 121.659 122.041 -0.382 RESID 128 (E): C 179.564 179.564 178.781 0.783 RESID 128 (E): CA 57.803 57.803 58.958 -1.155 RESID 128 (E): CB 28.427 28.427 29.478 -1.051 RESID 128 (E): H 7.491 7.491 7.572 -0.081 RESID 129 (I): N 121.519 121.519 120.080 1.439 RESID 129 (I): C 176.160 176.160 177.313 -1.153 RESID 129 (I): CA 64.796 64.796 64.943 -0.147 RESID 129 (I): CB 37.048 37.048 37.559 -0.510 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.424 -2.264 RESID 130 (Y): C 178.253 178.253 177.093 1.160 RESID 130 (Y): CA 55.169 55.169 59.823 -4.654 RESID 130 (Y): CB 35.832 35.832 37.787 -1.955 RESID 130 (Y): H 7.161 7.161 7.627 -0.466 RESID 131 (K): N 116.788 116.788 119.436 -2.648 RESID 131 (K): C 177.725 177.725 178.602 -0.877 RESID 131 (K): CA 59.987 59.987 59.736 0.251 RESID 131 (K): CB 31.065 31.065 32.166 -1.101 RESID 131 (K): H 7.892 7.892 7.806 0.086 RESID 132 (R): N 118.026 118.026 119.645 -1.619 RESID 132 (R): C 179.174 179.174 178.784 0.390 RESID 132 (R): CA 59.443 59.443 59.620 -0.177 RESID 132 (R): CB 28.352 28.352 30.016 -1.664 RESID 132 (R): H 7.443 7.443 7.776 -0.333 RESID 133 (W): N 122.221 122.221 118.540 3.681 RESID 133 (W): C 178.412 178.412 178.932 -0.520 RESID 133 (W): CA 57.964 57.964 58.849 -0.885 RESID 133 (W): CB 28.473 28.473 28.586 -0.113 RESID 133 (W): H 7.838 7.838 7.541 0.297 RESID 134 (I): N 119.651 119.651 120.017 -0.366 RESID 134 (I): C 178.206 178.206 178.276 -0.070 RESID 134 (I): CA 64.967 64.967 65.793 -0.827 RESID 134 (I): CB 36.899 36.899 37.476 -0.577 RESID 134 (I): H 8.356 8.356 7.912 0.444 RESID 135 (I): N 121.563 121.563 120.034 1.529 RESID 135 (I): C 178.458 178.458 178.086 0.372 RESID 135 (I): CA 65.746 65.746 65.377 0.369 RESID 135 (I): CB 36.587 36.587 37.693 -1.106 RESID 135 (I): H 8.721 8.721 8.132 0.589 RESID 136 (L): N 122.910 122.910 120.921 1.989 RESID 136 (L): C 180.667 180.667 178.835 1.832 RESID 136 (L): CA 58.362 58.362 58.043 0.319 RESID 136 (L): CB 40.278 40.278 41.375 -1.097 RESID 136 (L): H 8.195 8.195 8.221 -0.026 RESID 137 (G): N 108.300 108.300 106.762 1.538 RESID 137 (G): C 175.559 175.559 176.135 -0.576 RESID 137 (G): CA 47.114 47.114 47.156 -0.042 RESID 137 (G): H 8.104 8.104 7.995 0.109 RESID 138 (L): N 123.101 123.101 122.318 0.783 RESID 138 (L): C 178.850 178.850 178.571 0.279 RESID 138 (L): CA 57.568 57.568 57.809 -0.241 RESID 138 (L): CB 40.986 40.986 41.495 -0.509 RESID 138 (L): H 9.333 9.333 8.268 1.065 RESID 139 (N): N 117.852 117.852 117.553 0.299 RESID 139 (N): C 177.742 177.742 177.352 0.390 RESID 139 (N): CA 56.533 56.533 56.769 -0.236 RESID 139 (N): CB 38.540 38.540 38.517 0.024 RESID 139 (N): H 8.600 8.600 8.339 0.261 RESID 140 (K): N 119.693 119.693 120.566 -0.873 RESID 140 (K): C 178.941 178.941 179.060 -0.119 RESID 140 (K): CA 59.532 59.532 59.309 0.223 RESID 140 (K): CB 31.590 31.590 32.361 -0.771 RESID 140 (K): H 7.498 7.498 7.533 -0.035 RESID 141 (I): N 120.496 120.496 119.516 0.980 RESID 141 (I): C 178.242 178.242 178.160 0.082 RESID 141 (I): CA 64.715 64.715 65.143 -0.428 RESID 141 (I): CB 37.361 37.361 38.153 -0.792 RESID 141 (I): H 7.830 7.830 7.895 -0.065 RESID 142 (V): N 118.907 118.907 118.704 0.203 RESID 142 (V): C 178.837 178.837 177.527 1.310 RESID 142 (V): CA 65.073 65.073 65.532 -0.459 RESID 142 (V): CB 30.815 30.815 31.498 -0.683 RESID 142 (V): H 8.405 8.405 8.074 0.331 RESID 143 (R): N 118.053 118.053 119.116 -1.063 RESID 143 (R): C 177.905 177.905 177.865 0.040 RESID 143 (R): CA 57.985 57.985 57.749 0.236 RESID 143 (R): CB 29.022 29.022 29.897 -0.875 RESID 143 (R): H 7.497 7.497 8.017 -0.520 RESID 144 (M): N 117.938 117.938 118.961 -1.023 RESID 144 (M): C 177.038 177.038 177.846 -0.808 RESID 144 (M): CA 57.002 57.002 58.424 -1.422 RESID 144 (M): CB 31.937 31.937 33.227 -1.290 RESID 144 (M): H 7.794 7.794 7.758 0.036 RESID 145 (Y): N 117.996 117.996 117.024 0.972 RESID 145 (Y): C 175.823 175.823 174.781 1.042 RESID 145 (Y): CA 58.392 58.392 60.443 -2.051 RESID 145 (Y): CB 38.055 38.055 37.390 0.665 RESID 145 (Y): H 7.957 7.957 8.331 -0.374 RESID 146 (S): N 117.703 117.703 112.040 5.663 RESID 146 (S): CA 55.843 55.843 57.462 -1.619 RESID 146 (S): CB 62.819 62.819 64.611 -1.792 RESID 146 (S): H 7.816 7.816 7.791 0.025 RESID 147 (P): C 177.307 177.307 175.905 1.402 RESID 147 (P): CA 62.982 62.982 63.864 -0.882 RESID 147 (P): CB 31.105 31.105 32.352 -1.247 RESID 148 (T): N 114.189 114.189 113.790 0.399 RESID 148 (T): C 174.384 174.384 173.241 1.143 RESID 148 (T): CA 61.754 61.754 61.336 0.418 RESID 148 (T): CB 69.126 69.126 68.451 0.675 RESID 148 (T): H 8.243 8.243 8.278 -0.035 RESID 149 (S): N 118.039 118.039 114.977 3.062 RESID 149 (S): C 176.049 176.049 173.409 2.640 RESID 149 (S): CA 57.084 57.084 57.254 -0.170 RESID 149 (S): CB 63.773 63.773 65.113 -1.340 RESID 149 (S): H 8.209 8.209 7.411 0.798 RESID 150 (I): N 123.218 123.218 116.519 6.699 RESID 150 (I): C 175.838 175.838 176.546 -0.708 RESID 150 (I): CA 61.409 61.409 62.418 -1.009 RESID 150 (I): CB 37.304 37.304 36.243 1.061 RESID 150 (I): H 8.462 8.462 8.921 -0.459 RESID 151 (L): N 120.025 120.025 121.170 -1.145 RESID 151 (L): C 177.716 177.716 177.491 0.225 RESID 151 (L): CA 56.064 56.064 57.052 -0.988 RESID 151 (L): CB 40.557 40.557 41.401 -0.844 RESID 151 (L): H 7.571 7.571 7.986 -0.415 RESID 152 (D): N 116.908 116.908 116.289 0.619 RESID 152 (D): C 175.895 175.895 175.513 0.382 RESID 152 (D): CA 53.746 53.746 53.438 0.308 RESID 152 (D): CB 41.286 41.286 39.940 1.346 RESID 152 (D): H 7.630 7.630 8.454 -0.824 RESID 153 (I): N 122.319 122.319 123.182 -0.863 RESID 153 (I): C 173.853 173.853 175.352 -1.499 RESID 153 (I): CA 59.638 59.638 60.862 -1.224 RESID 153 (I): CB 34.747 34.747 35.990 -1.243 RESID 153 (I): H 7.403 7.403 7.319 0.084 RESID 154 (R): N 124.387 124.387 126.568 -2.181 RESID 154 (R): C 175.827 175.827 175.186 0.641 RESID 154 (R): CA 53.765 53.765 54.065 -0.299 RESID 154 (R): CB 31.680 31.680 32.734 -1.054 RESID 154 (R): H 8.139 8.139 7.897 0.242 RESID 155 (Q): N 127.249 127.249 124.570 2.679 RESID 155 (Q): C 177.138 177.138 175.464 1.674 RESID 155 (Q): CA 55.402 55.402 55.773 -0.371 RESID 155 (Q): CB 26.369 26.369 29.203 -2.833 RESID 155 (Q): H 7.672 7.672 7.620 0.052 RESID 156 (G): N 116.938 116.938 112.764 4.174 RESID 156 (G): C 173.487 173.487 175.037 -1.550 RESID 156 (G): CA 44.636 44.636 43.047 1.589 RESID 156 (G): H 9.758 9.758 8.479 1.279 RESID 157 (P): C 177.032 177.032 177.231 -0.199 RESID 157 (P): CA 65.230 65.230 64.653 0.577 RESID 157 (P): CB 29.734 29.734 32.046 -2.312 RESID 158 (K): N 115.461 115.461 115.572 -0.111 RESID 158 (K): C 175.647 175.647 175.730 -0.083 RESID 158 (K): CA 53.583 53.583 55.089 -1.506 RESID 158 (K): CB 31.253 31.253 32.839 -1.586 RESID 158 (K): H 8.450 8.450 7.951 0.499 RESID 159 (E): N 126.095 126.095 121.951 4.144 RESID 159 (E): C 174.613 174.613 174.883 -0.270 RESID 159 (E): CA 53.043 53.043 53.520 -0.477 RESID 159 (E): CB 30.960 30.960 30.210 0.750 RESID 159 (E): H 6.953 6.953 7.570 -0.617 RESID 160 (P): C 177.565 177.565 177.079 0.486 RESID 160 (P): CA 62.981 62.981 63.164 -0.183 RESID 160 (P): CB 31.564 31.564 32.137 -0.573 RESID 161 (F): N 128.287 128.287 124.846 3.441 RESID 161 (F): C 176.802 176.802 176.915 -0.113 RESID 161 (F): CA 62.535 62.535 62.403 0.132 RESID 161 (F): CB 38.448 38.448 39.750 -1.302 RESID 161 (F): H 9.394 9.394 9.163 0.231 RESID 162 (R): N 116.012 116.012 117.293 -1.281 RESID 162 (R): C 177.306 177.306 177.198 0.108 RESID 162 (R): CA 59.309 59.309 59.142 0.167 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.971 8.971 8.475 0.496 RESID 163 (D): N 119.311 119.311 120.871 -1.560 RESID 163 (D): C 178.200 178.200 178.057 0.143 RESID 163 (D): CA 56.674 56.674 56.876 -0.202 RESID 163 (D): CB 39.404 39.404 40.649 -1.245 RESID 163 (D): H 6.904 6.904 7.762 -0.858 RESID 164 (Y): N 124.751 124.751 122.164 2.587 RESID 164 (Y): C 175.827 175.827 176.904 -1.077 RESID 164 (Y): CA 59.022 59.022 61.401 -2.379 RESID 164 (Y): CB 37.334 37.334 38.082 -0.748 RESID 164 (Y): H 7.530 7.530 7.598 -0.068 RESID 165 (V): N 120.451 120.451 119.036 1.415 RESID 165 (V): C 177.809 177.809 178.028 -0.219 RESID 165 (V): CA 65.890 65.890 66.923 -1.033 RESID 165 (V): CB 30.516 30.516 30.820 -0.304 RESID 165 (V): H 8.199 8.199 7.997 0.202 RESID 166 (D): N 117.911 117.911 119.350 -1.439 RESID 166 (D): C 178.810 178.810 178.785 0.025 RESID 166 (D): CA 57.211 57.211 57.470 -0.259 RESID 166 (D): CB 40.419 40.419 40.249 0.170 RESID 166 (D): H 7.436 7.436 7.801 -0.365 RESID 167 (R): N 119.417 119.417 120.102 -0.685 RESID 167 (R): C 178.956 178.956 178.385 0.571 RESID 167 (R): CA 59.500 59.500 59.544 -0.044 RESID 167 (R): CB 29.748 29.748 30.218 -0.471 RESID 167 (R): H 7.846 7.846 7.935 -0.089 RESID 168 (F): N 124.802 124.802 120.419 4.383 RESID 168 (F): C 177.173 177.173 177.066 0.107 RESID 168 (F): CA 61.738 61.738 61.822 -0.084 RESID 168 (F): CB 38.397 38.397 38.732 -0.335 RESID 168 (F): H 8.937 8.937 8.544 0.393 RESID 169 (Y): N 116.773 116.773 120.033 -3.260 RESID 169 (Y): C 178.933 178.933 177.369 1.564 RESID 169 (Y): CA 62.795 62.795 62.055 0.740 RESID 169 (Y): CB 36.463 36.463 38.372 -1.909 RESID 169 (Y): H 8.588 8.588 8.829 -0.241 RESID 170 (K): N 121.137 121.137 119.616 1.521 RESID 170 (K): C 179.460 179.460 179.019 0.441 RESID 170 (K): CA 59.469 59.469 59.548 -0.079 RESID 170 (K): CB 31.416 31.416 32.026 -0.610 RESID 170 (K): H 8.188 8.188 8.355 -0.167 RESID 171 (T): N 117.164 117.164 117.402 -0.238 RESID 171 (T): C 175.757 175.757 176.343 -0.586 RESID 171 (T): CA 65.985 65.985 66.287 -0.302 RESID 171 (T): CB 67.866 67.866 68.849 -0.983 RESID 171 (T): H 7.593 7.593 7.815 -0.222 RESID 172 (L): N 122.652 122.652 121.723 0.929 RESID 172 (L): C 178.272 178.272 178.504 -0.232 RESID 172 (L): CA 57.093 57.093 57.696 -0.603 RESID 172 (L): CB 41.061 41.061 41.449 -0.388 RESID 172 (L): H 7.822 7.822 7.932 -0.110 RESID 173 (R): N 116.836 116.836 119.740 -2.904 RESID 173 (R): C 177.861 177.861 177.733 0.128 RESID 173 (R): CA 57.454 57.454 57.973 -0.519 RESID 173 (R): CB 28.836 28.836 29.503 -0.667 RESID 173 (R): H 7.868 7.868 7.961 -0.093 RESID 174 (A): N 122.072 122.072 119.578 2.494 RESID 174 (A): C 178.754 178.754 177.642 1.112 RESID 174 (A): CA 53.140 53.140 52.203 0.937 RESID 174 (A): CB 17.696 17.696 18.878 -1.182 RESID 174 (A): H 7.502 7.502 7.320 0.182 RESID 175 (E): N 118.608 118.608 118.941 -0.333 RESID 175 (E): CA 56.862 56.862 55.874 0.988 RESID 175 (E): CB 29.061 29.061 30.470 -1.409 RESID 175 (E): H 7.891 7.891 7.412 0.479 RESID 176 (Q): C 176.010 176.010 174.581 1.429 RESID 176 (Q): CA 55.871 55.871 55.281 0.590 RESID 176 (Q): CB 27.612 27.612 27.700 -0.087 RESID 177 (A): N 123.211 123.211 127.106 -3.895 RESID 177 (A): C 177.935 177.935 175.664 2.271 RESID 177 (A): CA 52.492 52.492 51.283 1.209 RESID 177 (A): CB 18.267 18.267 20.594 -2.327 RESID 177 (A): H 7.910 7.910 8.101 -0.191 RESID 178 (S): N 114.405 114.405 114.698 -0.293 RESID 178 (S): C 174.829 174.829 176.464 -1.635 RESID 178 (S): CA 57.818 57.818 58.374 -0.556 RESID 178 (S): CB 63.324 63.324 64.518 -1.194 RESID 178 (S): H 8.050 8.050 8.246 -0.196 RESID 179 (Q): N 121.601 121.601 123.651 -2.050 RESID 179 (Q): CA 56.477 56.477 58.633 -2.156 RESID 179 (Q): CB 28.612 28.612 28.667 -0.055 RESID 179 (Q): H 8.387 8.387 8.903 -0.516 RESID 182 (K): C 177.038 177.038 178.677 -1.639 RESID 183 (N): N 119.440 119.440 118.512 0.928 RESID 183 (N): C 175.535 175.535 177.120 -1.585 RESID 183 (N): CA 53.510 53.510 56.060 -2.550 RESID 183 (N): CB 38.063 38.063 38.208 -0.145 RESID 183 (N): H 8.361 8.361 8.288 0.073 RESID 184 (A): N 123.874 123.874 121.875 1.999 RESID 184 (A): C 178.395 178.395 179.584 -1.189 RESID 184 (A): CA 53.252 53.252 54.977 -1.725 RESID 184 (A): CB 18.013 18.013 18.099 -0.086 RESID 184 (A): H 8.113 8.113 7.701 0.412 RESID 185 (A): N 122.374 122.374 121.384 0.990 RESID 185 (A): C 179.011 179.011 179.544 -0.533 RESID 185 (A): CA 52.991 52.991 55.460 -2.469 RESID 185 (A): CB 17.509 17.509 18.457 -0.948 RESID 185 (A): H 8.228 8.228 7.878 0.350 RESID 186 (T): N 114.868 114.868 113.530 1.338 RESID 186 (T): C 175.524 175.524 176.398 -0.874 RESID 186 (T): CA 64.805 64.805 66.885 -2.080 RESID 186 (T): CB 68.599 68.599 69.124 -0.525 RESID 186 (T): H 8.065 8.065 7.943 0.122 RESID 187 (E): N 120.429 120.429 118.623 1.806 RESID 187 (E): C 177.966 177.966 177.449 0.517 RESID 187 (E): CA 59.121 59.121 58.726 0.395 RESID 187 (E): CB 28.388 28.388 30.230 -1.842 RESID 187 (E): H 8.501 8.501 8.030 0.471 RESID 188 (T): N 113.138 113.138 113.615 -0.477 RESID 188 (T): C 176.432 176.432 175.638 0.794 RESID 188 (T): CA 64.518 64.518 63.527 0.991 RESID 188 (T): CB 68.412 68.412 70.020 -1.609 RESID 188 (T): H 7.655 7.655 8.163 -0.508 RESID 189 (L): N 123.675 123.675 125.077 -1.402 RESID 189 (L): C 177.464 177.464 178.085 -0.621 RESID 189 (L): CA 57.020 57.020 57.614 -0.594 RESID 189 (L): CB 41.061 41.061 41.264 -0.203 RESID 189 (L): H 7.774 7.774 7.907 -0.133 RESID 190 (L): N 119.986 119.986 119.936 0.050 RESID 190 (L): C 180.380 180.380 177.758 2.622 RESID 190 (L): CA 57.020 57.020 57.465 -0.445 RESID 190 (L): CB 40.622 40.622 41.112 -0.490 RESID 190 (L): H 7.555 7.555 7.660 -0.105 RESID 191 (V): N 117.204 117.204 114.995 2.209 RESID 191 (V): C 177.419 177.419 178.984 -1.565 RESID 191 (V): CA 65.633 65.633 65.535 0.098 RESID 191 (V): CB 30.956 30.956 31.458 -0.502 RESID 191 (V): H 7.362 7.362 7.455 -0.093 RESID 192 (Q): N 117.410 117.410 120.077 -2.667 RESID 192 (Q): C 177.688 177.688 177.229 0.459 RESID 192 (Q): CA 58.390 58.390 58.588 -0.198 RESID 192 (Q): CB 27.993 27.993 28.682 -0.689 RESID 192 (Q): H 7.833 7.833 8.459 -0.626 RESID 193 (N): N 115.828 115.828 115.410 0.418 RESID 193 (N): C 174.885 174.885 173.982 0.903 RESID 193 (N): CA 52.412 52.412 53.142 -0.730 RESID 193 (N): CB 37.762 37.762 39.827 -2.065 RESID 193 (N): H 7.754 7.754 8.273 -0.519 RESID 194 (A): N 124.973 124.973 122.537 2.436 RESID 194 (A): C 175.707 175.707 177.033 -1.326 RESID 194 (A): CA 51.299 51.299 51.981 -0.682 RESID 194 (A): CB 17.899 17.899 19.654 -1.755 RESID 194 (A): H 7.223 7.223 7.479 -0.256 RESID 195 (N): N 119.681 119.681 119.597 0.084 RESID 195 (N): C 172.979 172.979 175.301 -2.322 RESID 195 (N): CA 50.977 50.977 51.873 -0.896 RESID 195 (N): CB 34.826 34.826 37.165 -2.339 RESID 195 (N): H 8.998 8.998 8.199 0.799 RESID 196 (P): C 178.957 178.957 178.266 0.691 RESID 196 (P): CA 66.313 66.313 66.373 -0.060 RESID 196 (P): CB 31.188 31.188 31.761 -0.573 RESID 197 (D): N 115.972 115.972 116.580 -0.608 RESID 197 (D): C 179.114 179.114 178.185 0.929 RESID 197 (D): CA 56.882 56.882 56.415 0.467 RESID 197 (D): CB 40.323 40.323 40.736 -0.413 RESID 197 (D): H 7.626 7.626 8.496 -0.870 RESID 198 (C): N 116.920 116.920 119.651 -2.731 RESID 198 (C): C 176.548 176.548 176.293 0.255 RESID 198 (C): CA 63.112 63.112 60.941 2.171 RESID 198 (C): CB 27.065 27.065 27.542 -0.477 RESID 198 (C): H 8.484 8.484 9.014 -0.530 RESID 199 (K): N 122.047 122.047 120.907 1.140 RESID 199 (K): C 178.115 178.115 178.628 -0.513 RESID 199 (K): CA 60.964 60.964 60.182 0.782 RESID 199 (K): CB 31.374 31.374 32.214 -0.840 RESID 199 (K): H 9.403 9.403 8.503 0.900 RESID 200 (T): N 113.368 113.368 114.958 -1.590 RESID 200 (T): C 176.421 176.421 176.569 -0.148 RESID 200 (T): CA 66.219 66.219 66.391 -0.172 RESID 200 (T): CB 68.305 68.305 68.572 -0.267 RESID 200 (T): H 7.513 7.513 7.565 -0.052 RESID 201 (I): N 122.754 122.754 120.803 1.951 RESID 201 (I): C 178.422 178.422 178.256 0.166 RESID 201 (I): CA 63.967 63.967 64.159 -0.192 RESID 201 (I): CB 37.242 37.242 37.845 -0.603 RESID 201 (I): H 6.717 6.717 7.097 -0.380 RESID 202 (L): N 119.172 119.172 120.381 -1.209 RESID 202 (L): C 180.658 180.658 179.053 1.605 RESID 202 (L): CA 57.088 57.088 57.700 -0.612 RESID 202 (L): CB 40.987 40.987 41.439 -0.452 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 119.322 0.042 RESID 203 (K): C 178.347 178.347 176.957 1.390 RESID 203 (K): CA 58.297 58.297 57.310 0.987 RESID 203 (K): CB 30.704 30.704 32.156 -1.452 RESID 203 (K): H 8.407 8.407 8.449 -0.042 RESID 204 (A): N 120.509 120.509 120.975 -0.466 RESID 204 (A): C 178.811 178.811 177.587 1.224 RESID 204 (A): CA 52.929 52.929 51.727 1.202 RESID 204 (A): CB 17.493 17.493 19.225 -1.732 RESID 204 (A): H 7.076 7.076 7.407 -0.331 RESID 205 (L): N 118.566 118.566 119.985 -1.419 RESID 205 (L): C 178.468 178.468 177.807 0.661 RESID 205 (L): CA 55.890 55.890 54.059 1.831 RESID 205 (L): CB 41.396 41.396 42.726 -1.330 RESID 205 (L): H 7.325 7.325 7.188 0.137 RESID 206 (G): N 104.977 104.977 107.493 -2.516 RESID 206 (G): C 171.732 171.732 174.989 -3.257 RESID 206 (G): CA 43.912 43.912 44.135 -0.223 RESID 206 (G): H 7.392 7.392 8.453 -1.061 RESID 207 (P): C 178.103 178.103 177.606 0.497 RESID 207 (P): CA 63.017 63.017 63.940 -0.923 RESID 207 (P): CB 30.945 30.945 32.106 -1.161 RESID 208 (G): N 109.990 109.990 106.781 3.209 RESID 208 (G): C 174.548 174.548 173.957 0.591 RESID 208 (G): CA 44.911 44.911 44.154 0.757 RESID 208 (G): H 8.660 8.660 8.084 0.576 RESID 209 (A): N 123.671 123.671 124.750 -1.079 RESID 209 (A): C 177.737 177.737 178.096 -0.359 RESID 209 (A): CA 52.003 52.003 52.452 -0.449 RESID 209 (A): CB 18.649 18.649 19.315 -0.666 RESID 209 (A): H 7.060 7.060 7.684 -0.624 RESID 210 (T): N 113.573 113.573 115.443 -1.870 RESID 210 (T): C 175.876 175.876 176.300 -0.424 RESID 210 (T): CA 59.969 59.969 60.549 -0.580 RESID 210 (T): CB 70.921 70.921 70.618 0.303 RESID 210 (T): H 8.509 8.509 8.103 0.406 RESID 211 (L): N 122.818 122.818 123.392 -0.574 RESID 211 (L): C 179.156 179.156 179.158 -0.002 RESID 211 (L): CA 57.717 57.717 58.587 -0.870 RESID 211 (L): CB 40.094 40.094 41.679 -1.585 RESID 211 (L): H 8.808 8.808 8.747 0.061 RESID 212 (E): N 117.954 117.954 119.200 -1.246 RESID 212 (E): C 179.562 179.562 178.708 0.854 RESID 212 (E): CA 59.912 59.912 59.734 0.178 RESID 212 (E): CB 28.175 28.175 29.206 -1.031 RESID 212 (E): H 8.486 8.486 8.710 -0.224 RESID 213 (E): N 120.923 120.923 120.069 0.854 RESID 213 (E): C 180.145 180.145 178.833 1.312 RESID 213 (E): CA 59.008 59.008 59.238 -0.230 RESID 213 (E): CB 28.702 28.702 29.492 -0.790 RESID 213 (E): H 7.686 7.686 7.555 0.131 RESID 214 (M): N 120.367 120.367 119.025 1.342 RESID 214 (M): C 177.479 177.479 178.492 -1.013 RESID 214 (M): CA 59.799 59.799 59.710 0.089 RESID 214 (M): CB 32.189 32.189 32.660 -0.471 RESID 214 (M): H 8.438 8.438 8.427 0.011 RESID 215 (M): N 117.265 117.265 119.342 -2.077 RESID 215 (M): C 179.727 179.727 178.194 1.533 RESID 215 (M): CA 58.940 58.940 58.547 0.393 RESID 215 (M): CB 31.807 31.807 32.101 -0.294 RESID 215 (M): H 8.680 8.680 8.409 0.271 RESID 216 (T): N 117.065 117.065 115.158 1.907 RESID 216 (T): C 176.723 176.723 177.227 -0.504 RESID 216 (T): CA 66.075 66.075 66.743 -0.668 RESID 216 (T): CB 68.120 68.120 68.676 -0.556 RESID 216 (T): H 8.238 8.238 8.008 0.230 RESID 217 (A): N 123.284 123.284 124.716 -1.432 RESID 217 (A): C 179.598 179.598 178.623 0.975 RESID 217 (A): CA 54.428 54.428 54.431 -0.003 RESID 217 (A): CB 18.026 18.026 18.584 -0.558 RESID 217 (A): H 7.900 7.900 8.229 -0.329 RESID 218 (C): N 111.318 111.318 116.261 -4.943 RESID 218 (C): C 175.569 175.569 173.907 1.662 RESID 218 (C): CA 59.945 59.945 58.446 1.499 RESID 218 (C): CB 27.627 27.627 28.094 -0.467 RESID 218 (C): H 7.318 7.318 7.688 -0.370 RESID 219 (Q): N 122.549 122.549 121.523 1.026 RESID 219 (Q): C 176.515 176.515 176.342 0.173 RESID 219 (Q): CA 57.863 57.863 57.270 0.593 RESID 219 (Q): CB 27.685 27.685 28.922 -1.237 RESID 219 (Q): H 7.437 7.437 7.391 0.046 RESID 220 (G): N 110.115 110.115 113.361 -3.246 RESID 220 (G): C 174.546 174.546 173.830 0.716 RESID 220 (G): CA 44.931 44.931 45.397 -0.466 RESID 220 (G): H 8.555 8.555 8.651 -0.096 N HA C CA CB H RESID 3 (V): -0.981 ----- 0.121 -1.217 -2.690 -0.159 RESID 4 (Q): -1.251 ----- 1.266 -0.106 -0.722 -0.243 RESID 5 (N): 0.202 ----- 0.033 -2.733 -1.530 -0.063 RESID 6 (L): -5.095 ----- 0.474 -0.449 -1.677 -0.664 RESID 7 (Q): -1.541 ----- 0.154 0.364 -1.221 -0.848 RESID 8 (G): 2.111 ----- 0.322 -0.061 ----- 0.465 RESID 9 (Q): 1.387 ----- -0.388 -1.187 -0.475 -0.141 RESID 10 (M): -1.451 ----- -0.654 -0.233 -0.728 -0.194 RESID 11 (V): -0.068 ----- -0.018 0.188 -0.436 0.130 RESID 12 (H): 2.420 ----- ----- 2.760 1.333 1.095 RESID 13 (Q): 2.113 ----- -0.916 -0.675 1.010 -0.302 RESID 14 (A): -1.750 ----- 0.165 -0.564 -1.544 -0.105 RESID 15 (I): 0.303 ----- -2.089 0.016 -0.338 -0.214 RESID 16 (S): 1.877 ----- -0.237 -0.820 -1.188 -0.041 RESID 17 (P): ----- ----- 0.703 -0.330 -0.631 ----- RESID 18 (R): -0.772 ----- 1.376 -1.015 -1.188 0.221 RESID 19 (T): 2.150 ----- -0.926 -0.937 -0.645 0.267 RESID 20 (L): -0.309 ----- -0.247 -0.410 -1.064 -0.605 RESID 21 (N): -1.012 ----- 0.144 -0.480 -0.696 0.211 RESID 22 (A): -0.821 ----- ----- -0.736 -0.713 -0.265 RESID 23 (W): ----- ----- -2.210 -2.040 -0.533 ----- RESID 24 (V): -1.069 ----- 0.785 0.363 -0.843 0.028 RESID 25 (K): -2.927 ----- 0.124 -1.364 -1.525 0.180 RESID 26 (V): ----- ----- -0.540 -1.060 ----- ----- RESID 27 (V): 1.777 ----- 1.226 -0.721 -0.806 -0.129 RESID 28 (E): 1.014 ----- -0.726 -0.685 -0.515 0.644 RESID 29 (E): -2.622 ----- -0.514 0.111 -0.338 -0.037 RESID 30 (K): -4.335 ----- 1.003 0.945 1.409 -0.049 RESID 31 (A): -0.081 ----- -3.056 -1.889 -1.851 0.305 RESID 32 (F): -3.009 ----- 0.268 1.448 -1.584 -1.337 RESID 33 (S): -3.083 ----- -0.911 -1.252 -0.697 -0.482 RESID 34 (P): ----- ----- 0.083 0.429 -0.969 ----- RESID 35 (E): -1.285 ----- -1.375 -0.657 -0.214 -0.346 RESID 36 (V): -2.584 ----- -0.806 -1.544 -1.040 0.225 RESID 37 (I): -0.870 ----- 0.411 0.184 -1.512 -0.087 RESID 38 (P): ----- ----- 1.137 -0.985 -1.948 ----- RESID 39 (M): -0.175 ----- -1.002 -0.007 -0.693 -0.506 RESID 40 (F): -0.160 ----- 1.512 -0.424 -1.297 -0.249 RESID 41 (S): -1.337 ----- -0.795 0.564 ----- 0.207 RESID 42 (A): -2.835 ----- 0.063 -0.295 -1.143 0.135 RESID 44 (S): -0.989 ----- 0.567 -0.195 0.126 -0.491 RESID 45 (E): 2.673 ----- 0.842 0.416 -0.784 -0.233 RESID 46 (G): 5.003 ----- 0.394 0.230 ----- 0.606 RESID 47 (A): -4.282 ----- 1.204 0.729 -0.044 -0.028 RESID 48 (T): -6.081 ----- 0.020 0.056 0.192 0.749 RESID 49 (P): ----- ----- -1.654 0.584 -1.913 ----- RESID 50 (Q): -0.829 ----- 1.092 0.499 -0.273 0.079 RESID 51 (D): 0.505 ----- -0.774 0.027 0.124 0.321 RESID 52 (L): 0.444 ----- -0.157 -0.284 -2.299 -0.273 RESID 53 (N): 0.923 ----- 0.587 -0.114 -1.651 0.226 RESID 54 (T): 2.093 ----- 0.339 -0.042 -0.971 0.361 RESID 55 (M): -0.093 ----- 0.743 1.159 -0.099 -0.040 RESID 56 (L): 0.555 ----- -0.476 -0.594 -1.286 0.535 RESID 57 (N): -2.100 ----- -1.065 -1.236 -0.501 -0.292 RESID 58 (T): -3.766 ----- -0.754 -1.900 -0.151 -0.260 RESID 59 (V): 5.652 ----- -0.768 2.277 -1.103 -0.122 RESID 60 (G): 2.716 ----- -0.811 -2.300 ----- 0.723 RESID 61 (G): 0.626 ----- -1.428 -0.842 ----- -0.062 RESID 62 (H): -3.896 ----- ----- 0.655 -0.249 0.657 RESID 63 (Q): -4.748 ----- 1.774 0.599 -0.965 0.219 RESID 64 (A): -1.137 ----- 1.844 -0.466 -1.201 0.012 RESID 65 (A): 1.196 ----- 0.033 -0.355 -0.922 0.127 RESID 66 (M): -2.535 ----- 1.054 -2.110 -2.371 -0.157 RESID 67 (Q): 2.185 ----- -0.271 -0.463 -1.483 -0.041 RESID 68 (M): 0.758 ----- 0.632 -1.032 -0.896 -0.168 RESID 69 (L): 3.391 ----- -0.344 0.549 -0.529 -0.107 RESID 70 (K): -0.778 ----- 0.291 -0.723 -1.495 -0.043 RESID 71 (E): 0.918 ----- 0.210 -0.283 -1.184 0.201 RESID 72 (T): 0.613 ----- -0.406 -0.407 -0.625 0.096 RESID 73 (I): 0.098 ----- -0.860 -0.368 -0.842 -0.323 RESID 74 (N): -0.775 ----- 0.927 -0.520 -0.769 -0.438 RESID 75 (E): 1.316 ----- 0.768 -0.272 -0.992 0.006 RESID 76 (E): 1.617 ----- 0.831 -0.702 -2.304 -0.039 RESID 77 (A): 2.850 ----- -0.284 -0.533 -1.446 0.275 RESID 78 (A): -1.058 ----- 2.079 -0.505 -1.486 -0.232 RESID 79 (E): 1.735 ----- 0.128 -0.744 -1.693 0.101 RESID 80 (W): -0.764 ----- 1.529 0.268 -0.859 -0.351 RESID 81 (D): 1.720 ----- -0.030 -0.183 -0.992 0.005 RESID 82 (R): 1.631 ----- -0.114 0.108 -0.691 0.424 RESID 83 (L): -1.136 ----- -0.811 -1.851 -0.801 -0.217 RESID 84 (H): 2.024 ----- ----- 0.174 -3.359 -0.287 RESID 85 (P): ----- ----- 0.083 -0.021 -1.373 ----- RESID 86 (V): -0.844 ----- -0.017 -1.788 -0.361 -0.180 RESID 87 (H): 1.358 ----- ----- 0.072 -2.076 0.095 RESID 88 (A): -2.189 ----- -0.318 -0.195 -0.520 -0.207 RESID 89 (G): 1.152 ----- -1.200 0.060 ----- 0.959 RESID 90 (P): ----- ----- 0.901 -0.112 -1.167 ----- RESID 91 (I): 1.062 ----- -0.704 0.794 0.115 0.079 RESID 92 (A): 0.110 ----- -1.784 -1.057 -1.494 -0.634 RESID 93 (P): ----- ----- 0.924 -1.022 -1.238 ----- RESID 94 (G): 8.064 ----- 0.496 0.001 ----- 0.384 RESID 95 (Q): 1.315 ----- 0.424 -0.372 -2.651 -0.091 RESID 96 (M): 1.109 ----- 0.837 -0.329 -1.223 0.033 RESID 97 (R): -3.053 ----- -0.840 -1.615 -1.970 0.063 RESID 98 (E): -2.020 ----- -0.537 -1.366 -0.926 -0.069 RESID 99 (P): ----- ----- 0.884 0.085 ----- ----- RESID 100 (R): 1.495 ----- 0.052 -2.710 -2.496 1.196 RESID 101 (G): 8.767 ----- 0.057 0.489 ----- 2.415 RESID 102 (S): -0.806 ----- 0.727 -1.465 -1.401 0.582 RESID 103 (D): 0.162 ----- 1.951 -0.673 0.197 -0.127 RESID 104 (I): 7.074 ----- -3.797 1.298 -1.704 -0.080 RESID 105 (A): -5.702 ----- -0.321 -1.537 -1.546 -0.647 RESID 106 (G): -4.315 ----- -1.762 -0.817 ----- -0.357 RESID 107 (T): -1.846 ----- 1.437 -1.359 -0.874 0.168 RESID 108 (T): -8.982 ----- 0.195 -1.809 -0.745 -0.468 RESID 109 (S): -3.201 ----- 0.988 -2.931 0.796 -0.719 RESID 110 (T): -0.887 ----- 0.269 -0.882 -0.185 0.635 RESID 111 (L): -0.745 ----- -0.482 -1.562 -1.408 -0.066 RESID 112 (Q): -0.532 ----- 1.003 -0.078 -0.858 -0.544 RESID 113 (E): 1.503 ----- -1.330 -0.525 -0.669 -0.022 RESID 114 (Q): -1.381 ----- -0.535 0.204 -1.974 -0.278 RESID 115 (I): -1.672 ----- 1.375 0.268 -0.481 -0.073 RESID 116 (G): 3.328 ----- 0.411 -0.078 ----- -0.015 RESID 117 (W): 0.640 ----- 0.344 3.329 -2.849 0.456 RESID 118 (M): -1.055 ----- 0.196 0.490 0.859 0.149 RESID 119 (T): -2.448 ----- -1.205 -0.804 -0.013 0.010 RESID 120 (H): 0.766 ----- ----- -0.285 -3.172 -0.558 RESID 121 (N): -0.960 ----- -1.004 -2.682 0.022 -0.390 RESID 123 (P): ----- ----- 1.516 0.440 -0.468 ----- RESID 124 (I): 0.854 ----- 1.509 1.514 -0.802 -0.445 RESID 125 (P): ----- ----- -0.285 0.246 -2.141 ----- RESID 126 (V): -2.080 ----- -0.524 -0.509 -0.712 0.869 RESID 127 (G): -2.346 ----- -0.799 -0.475 ----- -0.778 RESID 128 (E): -0.382 ----- 0.783 -1.155 -1.051 -0.081 RESID 129 (I): 1.439 ----- -1.153 -0.147 -0.510 0.060 RESID 130 (Y): -2.264 ----- 1.160 -4.654 -1.955 -0.466 RESID 131 (K): -2.648 ----- -0.877 0.251 -1.101 0.086 RESID 132 (R): -1.619 ----- 0.390 -0.177 -1.664 -0.333 RESID 133 (W): 3.681 ----- -0.520 -0.885 -0.113 0.297 RESID 134 (I): -0.366 ----- -0.070 -0.827 -0.577 0.444 RESID 135 (I): 1.529 ----- 0.372 0.369 -1.106 0.589 RESID 136 (L): 1.989 ----- 1.832 0.319 -1.097 -0.026 RESID 137 (G): 1.538 ----- -0.576 -0.042 ----- 0.109 RESID 138 (L): 0.783 ----- 0.279 -0.241 -0.509 1.065 RESID 139 (N): 0.299 ----- 0.390 -0.236 0.024 0.261 RESID 140 (K): -0.873 ----- -0.119 0.223 -0.771 -0.035 RESID 141 (I): 0.980 ----- 0.082 -0.428 -0.792 -0.065 RESID 142 (V): 0.203 ----- 1.310 -0.459 -0.683 0.331 RESID 143 (R): -1.063 ----- 0.040 0.236 -0.875 -0.520 RESID 144 (M): -1.023 ----- -0.808 -1.422 -1.290 0.036 RESID 145 (Y): 0.972 ----- 1.042 -2.051 0.665 -0.374 RESID 146 (S): 5.663 ----- ----- -1.619 -1.792 0.025 RESID 147 (P): ----- ----- 1.402 -0.882 -1.247 ----- RESID 148 (T): 0.399 ----- 1.143 0.418 0.675 -0.035 RESID 149 (S): 3.062 ----- 2.640 -0.170 -1.340 0.798 RESID 150 (I): 6.699 ----- -0.708 -1.009 1.061 -0.459 RESID 151 (L): -1.145 ----- 0.225 -0.988 -0.844 -0.415 RESID 152 (D): 0.619 ----- 0.382 0.308 1.346 -0.824 RESID 153 (I): -0.863 ----- -1.499 -1.224 -1.243 0.084 RESID 154 (R): -2.181 ----- 0.641 -0.299 -1.054 0.242 RESID 155 (Q): 2.679 ----- 1.674 -0.371 -2.833 0.052 RESID 156 (G): 4.174 ----- -1.550 1.589 ----- 1.279 RESID 157 (P): ----- ----- -0.199 0.577 -2.312 ----- RESID 158 (K): -0.111 ----- -0.083 -1.506 -1.586 0.499 RESID 159 (E): 4.144 ----- -0.270 -0.477 0.750 -0.617 RESID 160 (P): ----- ----- 0.486 -0.183 -0.573 ----- RESID 161 (F): 3.441 ----- -0.113 0.132 -1.302 0.231 RESID 162 (R): -1.281 ----- 0.108 0.167 -0.035 0.496 RESID 163 (D): -1.560 ----- 0.143 -0.202 -1.245 -0.858 RESID 164 (Y): 2.587 ----- -1.077 -2.379 -0.748 -0.068 RESID 165 (V): 1.415 ----- -0.219 -1.033 -0.304 0.202 RESID 166 (D): -1.439 ----- 0.025 -0.259 0.170 -0.365 RESID 167 (R): -0.685 ----- 0.571 -0.044 -0.471 -0.089 RESID 168 (F): 4.383 ----- 0.107 -0.084 -0.335 0.393 RESID 169 (Y): -3.260 ----- 1.564 0.740 -1.909 -0.241 RESID 170 (K): 1.521 ----- 0.441 -0.079 -0.610 -0.167 RESID 171 (T): -0.238 ----- -0.586 -0.302 -0.983 -0.222 RESID 172 (L): 0.929 ----- -0.232 -0.603 -0.388 -0.110 RESID 173 (R): -2.904 ----- 0.128 -0.519 -0.667 -0.093 RESID 174 (A): 2.494 ----- 1.112 0.937 -1.182 0.182 RESID 175 (E): -0.333 ----- ----- 0.988 -1.409 0.479 RESID 176 (Q): ----- ----- 1.429 0.590 -0.087 ----- RESID 177 (A): -3.895 ----- 2.271 1.209 -2.327 -0.191 RESID 178 (S): -0.293 ----- -1.635 -0.556 -1.194 -0.196 RESID 179 (Q): -2.050 ----- ----- -2.156 -0.055 -0.516 RESID 182 (K): ----- ----- -1.639 ----- ----- ----- RESID 183 (N): 0.928 ----- -1.585 -2.550 -0.145 0.073 RESID 184 (A): 1.999 ----- -1.189 -1.725 -0.086 0.412 RESID 185 (A): 0.990 ----- -0.533 -2.469 -0.948 0.350 RESID 186 (T): 1.338 ----- -0.874 -2.080 -0.525 0.122 RESID 187 (E): 1.806 ----- 0.517 0.395 -1.842 0.471 RESID 188 (T): -0.477 ----- 0.794 0.991 -1.609 -0.508 RESID 189 (L): -1.402 ----- -0.621 -0.594 -0.203 -0.133 RESID 190 (L): 0.050 ----- 2.622 -0.445 -0.490 -0.105 RESID 191 (V): 2.209 ----- -1.565 0.098 -0.502 -0.093 RESID 192 (Q): -2.667 ----- 0.459 -0.198 -0.689 -0.626 RESID 193 (N): 0.418 ----- 0.903 -0.730 -2.065 -0.519 RESID 194 (A): 2.436 ----- -1.326 -0.682 -1.755 -0.256 RESID 195 (N): 0.084 ----- -2.322 -0.896 -2.339 0.799 RESID 196 (P): ----- ----- 0.691 -0.060 -0.573 ----- RESID 197 (D): -0.608 ----- 0.929 0.467 -0.413 -0.870 RESID 198 (C): -2.731 ----- 0.255 2.171 -0.477 -0.530 RESID 199 (K): 1.140 ----- -0.513 0.782 -0.840 0.900 RESID 200 (T): -1.590 ----- -0.148 -0.172 -0.267 -0.052 RESID 201 (I): 1.951 ----- 0.166 -0.192 -0.603 -0.380 RESID 202 (L): -1.209 ----- 1.605 -0.612 -0.452 -0.084 RESID 203 (K): 0.042 ----- 1.390 0.987 -1.452 -0.042 RESID 204 (A): -0.466 ----- 1.224 1.202 -1.732 -0.331 RESID 205 (L): -1.419 ----- 0.661 1.831 -1.330 0.137 RESID 206 (G): -2.516 ----- -3.257 -0.223 ----- -1.061 RESID 207 (P): ----- ----- 0.497 -0.923 -1.161 ----- RESID 208 (G): 3.209 ----- 0.591 0.757 ----- 0.576 RESID 209 (A): -1.079 ----- -0.359 -0.449 -0.666 -0.624 RESID 210 (T): -1.870 ----- -0.424 -0.580 0.303 0.406 RESID 211 (L): -0.574 ----- -0.002 -0.870 -1.585 0.061 RESID 212 (E): -1.246 ----- 0.854 0.178 -1.031 -0.224 RESID 213 (E): 0.854 ----- 1.312 -0.230 -0.790 0.131 RESID 214 (M): 1.342 ----- -1.013 0.089 -0.471 0.011 RESID 215 (M): -2.077 ----- 1.533 0.393 -0.294 0.271 RESID 216 (T): 1.907 ----- -0.504 -0.668 -0.556 0.230 RESID 217 (A): -1.432 ----- 0.975 -0.003 -0.558 -0.329 RESID 218 (C): -4.943 ----- 1.662 1.499 -0.467 -0.370 RESID 219 (Q): 1.026 ----- 0.173 0.593 -1.237 0.046 RESID 220 (G): -3.246 ----- 0.716 -0.466 ----- -0.096 DATA CS_STAT_INFO N RMS: 2.491 ppm Count: 196 Average Difference: 0.019 +/- 2.497 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.040 ppm Count: 206 Average Difference: -0.073 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.070 ppm Count: 214 Average Difference: 0.345 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 196 Average Difference: 0.924 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 196 Average Difference: 0.004 +/- 0.456 ppm ############################################################################ For conformer 99: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 117.199 4.592 RESID 2 (I): C 175.063 175.063 174.692 0.371 RESID 2 (I): CA 60.065 60.065 59.827 0.238 RESID 2 (I): CB 36.867 36.867 41.166 -4.299 RESID 2 (I): H 8.831 8.831 8.044 0.787 RESID 3 (V): N 123.354 123.354 123.668 -0.314 RESID 3 (V): C 173.617 173.617 173.998 -0.381 RESID 3 (V): CA 58.823 58.823 60.623 -1.800 RESID 3 (V): CB 34.329 34.329 36.538 -2.209 RESID 3 (V): H 8.860 8.860 9.048 -0.188 RESID 4 (Q): N 122.481 122.481 121.332 1.149 RESID 4 (Q): C 176.888 176.888 175.495 1.393 RESID 4 (Q): CA 54.550 54.550 54.132 0.418 RESID 4 (Q): CB 29.830 29.830 30.056 -0.227 RESID 4 (Q): H 8.296 8.296 8.453 -0.157 RESID 5 (N): N 124.947 124.947 121.182 3.765 RESID 5 (N): C 177.119 177.119 177.089 0.030 RESID 5 (N): CA 50.735 50.735 53.409 -2.674 RESID 5 (N): CB 38.044 38.044 39.015 -0.971 RESID 5 (N): H 8.826 8.826 8.857 -0.031 RESID 6 (L): N 119.183 119.183 122.705 -3.522 RESID 6 (L): C 178.117 178.117 176.788 1.329 RESID 6 (L): CA 56.988 56.988 57.213 -0.225 RESID 6 (L): CB 40.486 40.486 42.020 -1.534 RESID 6 (L): H 8.105 8.105 8.548 -0.443 RESID 7 (Q): N 116.388 116.388 117.994 -1.606 RESID 7 (Q): C 176.227 176.227 176.299 -0.072 RESID 7 (Q): CA 55.791 55.791 55.465 0.326 RESID 7 (Q): CB 27.704 27.704 28.082 -0.378 RESID 7 (Q): H 7.501 7.501 7.939 -0.438 RESID 8 (G): N 108.183 108.183 107.411 0.772 RESID 8 (G): C 174.173 174.173 174.123 0.050 RESID 8 (G): CA 45.064 45.064 45.109 -0.045 RESID 8 (G): H 8.026 8.026 7.566 0.460 RESID 9 (Q): N 120.487 120.487 119.376 1.111 RESID 9 (Q): C 175.131 175.131 175.628 -0.497 RESID 9 (Q): CA 53.886 53.886 54.866 -0.980 RESID 9 (Q): CB 28.735 28.735 29.204 -0.469 RESID 9 (Q): H 7.851 7.851 8.110 -0.259 RESID 10 (M): N 121.210 121.210 122.663 -1.453 RESID 10 (M): C 175.932 175.932 176.563 -0.631 RESID 10 (M): CA 53.785 53.785 54.102 -0.317 RESID 10 (M): CB 30.347 30.347 31.162 -0.815 RESID 10 (M): H 8.400 8.400 8.591 -0.191 RESID 11 (V): N 120.416 120.416 116.955 3.461 RESID 11 (V): C 174.205 174.205 174.201 0.004 RESID 11 (V): CA 59.235 59.235 58.257 0.978 RESID 11 (V): CB 34.596 34.596 34.806 -0.210 RESID 11 (V): H 9.040 9.040 9.012 0.028 RESID 12 (H): N 121.909 121.909 119.179 2.730 RESID 12 (H): CA 56.870 56.870 54.150 2.720 RESID 12 (H): CB 31.668 31.668 30.289 1.379 RESID 12 (H): H 8.642 8.642 8.062 0.580 RESID 13 (Q): N 126.082 126.082 123.938 2.144 RESID 13 (Q): C 173.720 173.720 174.657 -0.937 RESID 13 (Q): CA 53.626 53.626 54.150 -0.524 RESID 13 (Q): CB 31.475 31.475 30.248 1.227 RESID 13 (Q): H 7.896 7.896 8.205 -0.309 RESID 14 (A): N 125.781 125.781 127.542 -1.761 RESID 14 (A): C 178.131 178.131 177.625 0.506 RESID 14 (A): CA 51.739 51.739 52.272 -0.533 RESID 14 (A): CB 18.009 18.009 19.651 -1.642 RESID 14 (A): H 8.247 8.247 8.508 -0.261 RESID 15 (I): N 121.877 121.877 121.288 0.589 RESID 15 (I): C 174.650 174.650 175.538 -0.888 RESID 15 (I): CA 61.603 61.603 61.686 -0.083 RESID 15 (I): CB 37.613 37.613 38.899 -1.286 RESID 15 (I): H 8.202 8.202 8.503 -0.301 RESID 16 (S): N 123.697 123.697 124.756 -1.059 RESID 16 (S): C 174.298 174.298 174.047 0.251 RESID 16 (S): CA 55.836 55.836 56.933 -1.097 RESID 16 (S): CB 63.057 63.057 62.877 0.180 RESID 16 (S): H 8.384 8.384 8.552 -0.168 RESID 17 (P): C 178.827 178.827 178.295 0.532 RESID 17 (P): CA 64.869 64.869 65.323 -0.454 RESID 17 (P): CB 31.142 31.142 31.949 -0.807 RESID 18 (R): N 116.504 116.504 116.965 -0.461 RESID 18 (R): C 179.351 179.351 178.715 0.636 RESID 18 (R): CA 58.833 58.833 59.088 -0.255 RESID 18 (R): CB 28.926 28.926 29.175 -0.249 RESID 18 (R): H 7.897 7.897 8.657 -0.760 RESID 19 (T): N 119.908 119.908 118.246 1.662 RESID 19 (T): C 175.817 175.817 176.474 -0.657 RESID 19 (T): CA 65.762 65.762 66.891 -1.129 RESID 19 (T): CB 67.762 67.762 68.414 -0.652 RESID 19 (T): H 7.618 7.618 7.329 0.289 RESID 20 (L): N 121.346 121.346 123.090 -1.744 RESID 20 (L): C 178.591 178.591 178.345 0.246 RESID 20 (L): CA 57.830 57.830 58.333 -0.503 RESID 20 (L): CB 40.426 40.426 41.816 -1.390 RESID 20 (L): H 7.956 7.956 8.510 -0.554 RESID 21 (N): N 116.331 116.331 117.651 -1.320 RESID 21 (N): C 177.526 177.526 177.655 -0.129 RESID 21 (N): CA 55.679 55.679 55.962 -0.283 RESID 21 (N): CB 37.657 37.657 38.158 -0.501 RESID 21 (N): H 8.517 8.517 8.349 0.168 RESID 22 (A): N 122.526 122.526 123.421 -0.895 RESID 22 (A): CA 54.428 54.428 55.198 -0.770 RESID 22 (A): CB 17.409 17.409 18.140 -0.731 RESID 22 (A): H 7.702 7.702 7.955 -0.253 RESID 23 (W): C 175.906 175.906 177.993 -2.087 RESID 23 (W): CA 58.122 58.122 59.950 -1.828 RESID 23 (W): CB 29.341 29.341 30.008 -0.667 RESID 24 (V): N 118.480 118.480 119.959 -1.479 RESID 24 (V): C 178.306 178.306 177.533 0.773 RESID 24 (V): CA 66.097 66.097 64.714 1.383 RESID 24 (V): CB 30.675 30.675 31.290 -0.615 RESID 24 (V): H 8.221 8.221 8.174 0.047 RESID 25 (K): N 118.035 118.035 120.681 -2.646 RESID 25 (K): C 178.704 178.704 178.692 0.012 RESID 25 (K): CA 58.386 58.386 59.321 -0.935 RESID 25 (K): CB 30.792 30.792 32.358 -1.566 RESID 25 (K): H 7.698 7.698 7.574 0.124 RESID 26 (V): C 177.469 177.469 178.043 -0.574 RESID 26 (V): CA 65.601 65.601 66.719 -1.118 RESID 27 (V): N 120.533 120.533 119.161 1.372 RESID 27 (V): C 179.017 179.017 178.093 0.924 RESID 27 (V): CA 65.302 65.302 66.136 -0.834 RESID 27 (V): CB 29.846 29.846 30.723 -0.877 RESID 27 (V): H 7.246 7.246 7.418 -0.172 RESID 28 (E): N 119.999 119.999 118.531 1.468 RESID 28 (E): C 178.548 178.548 179.266 -0.718 RESID 28 (E): CA 58.829 58.829 59.304 -0.475 RESID 28 (E): CB 28.996 28.996 29.439 -0.443 RESID 28 (E): H 8.163 8.163 7.539 0.624 RESID 29 (E): N 116.358 116.358 118.714 -2.356 RESID 29 (E): C 178.425 178.425 178.560 -0.135 RESID 29 (E): CA 58.042 58.042 57.967 0.075 RESID 29 (E): CB 29.953 29.953 30.156 -0.203 RESID 29 (E): H 8.002 8.002 8.032 -0.030 RESID 30 (K): N 115.943 115.943 120.093 -4.150 RESID 30 (K): C 176.723 176.723 175.985 0.738 RESID 30 (K): CA 54.979 54.979 53.945 1.034 RESID 30 (K): CB 31.428 31.428 30.346 1.082 RESID 30 (K): H 8.310 8.310 8.276 0.034 RESID 31 (A): N 123.665 123.665 123.296 0.369 RESID 31 (A): C 174.015 174.015 176.664 -2.649 RESID 31 (A): CA 52.642 52.642 54.412 -1.770 RESID 31 (A): CB 16.588 16.588 18.444 -1.856 RESID 31 (A): H 7.781 7.781 7.258 0.523 RESID 32 (F): N 113.862 113.862 116.887 -3.025 RESID 32 (F): C 174.661 174.661 174.535 0.126 RESID 32 (F): CA 57.609 57.609 56.019 1.590 RESID 32 (F): CB 36.578 36.578 38.040 -1.462 RESID 32 (F): H 7.179 7.179 8.044 -0.865 RESID 33 (S): N 114.864 114.864 117.753 -2.889 RESID 33 (S): C 173.330 173.330 174.616 -1.286 RESID 33 (S): CA 56.575 56.575 56.285 0.290 RESID 33 (S): CB 62.710 62.710 64.181 -1.471 RESID 33 (S): H 7.105 7.105 7.575 -0.470 RESID 34 (P): C 178.587 178.587 178.029 0.558 RESID 34 (P): CA 65.758 65.758 65.147 0.611 RESID 34 (P): CB 30.853 30.853 31.697 -0.844 RESID 35 (E): N 116.240 116.240 117.715 -1.475 RESID 35 (E): C 177.344 177.344 178.661 -1.317 RESID 35 (E): CA 58.325 58.325 58.819 -0.494 RESID 35 (E): CB 28.896 28.896 29.034 -0.138 RESID 35 (E): H 8.506 8.506 7.823 0.683 RESID 36 (V): N 117.206 117.206 119.891 -2.685 RESID 36 (V): C 176.812 176.812 177.750 -0.938 RESID 36 (V): CA 64.643 64.643 66.109 -1.466 RESID 36 (V): CB 30.708 30.708 31.705 -0.997 RESID 36 (V): H 8.179 8.179 7.961 0.218 RESID 37 (I): N 119.576 119.576 120.451 -0.875 RESID 37 (I): C 175.364 175.364 174.952 0.412 RESID 37 (I): CA 67.294 67.294 67.124 0.170 RESID 37 (I): CB 34.031 34.031 35.555 -1.524 RESID 37 (I): H 7.438 7.438 7.530 -0.092 RESID 38 (P): C 180.208 180.208 179.065 1.143 RESID 38 (P): CA 64.991 64.991 65.965 -0.974 RESID 38 (P): CB 29.647 29.647 31.588 -1.941 RESID 39 (M): N 116.413 116.413 116.591 -0.178 RESID 39 (M): C 177.328 177.328 178.334 -1.006 RESID 39 (M): CA 57.774 57.774 57.635 0.139 RESID 39 (M): CB 31.107 31.107 31.729 -0.622 RESID 39 (M): H 7.024 7.024 7.526 -0.502 RESID 40 (F): N 120.989 120.989 120.964 0.025 RESID 40 (F): C 178.739 178.739 177.075 1.664 RESID 40 (F): CA 61.458 61.458 61.620 -0.162 RESID 40 (F): CB 37.571 37.571 38.749 -1.178 RESID 40 (F): H 8.736 8.736 8.952 -0.216 RESID 41 (S): N 114.834 114.834 115.563 -0.729 RESID 41 (S): C 175.784 175.784 176.235 -0.451 RESID 41 (S): CA 61.979 61.979 61.286 0.693 RESID 41 (S): H 8.329 8.329 8.093 0.236 RESID 42 (A): N 122.458 122.458 124.048 -1.590 RESID 42 (A): C 180.324 180.324 180.086 0.238 RESID 42 (A): CA 54.372 54.372 54.549 -0.177 RESID 42 (A): CB 17.418 17.418 18.817 -1.399 RESID 42 (A): H 7.710 7.710 7.502 0.208 RESID 44 (S): N 109.668 109.668 110.508 -0.840 RESID 44 (S): C 174.789 174.789 173.452 1.337 RESID 44 (S): CA 57.032 57.032 57.839 -0.807 RESID 44 (S): CB 62.801 62.801 62.953 -0.152 RESID 44 (S): H 7.079 7.079 7.333 -0.254 RESID 45 (E): N 125.622 125.622 122.020 3.602 RESID 45 (E): C 178.227 178.227 177.053 1.174 RESID 45 (E): CA 57.752 57.752 57.867 -0.115 RESID 45 (E): CB 28.288 28.288 29.891 -1.603 RESID 45 (E): H 7.015 7.015 6.984 0.031 RESID 46 (G): N 115.828 115.828 111.780 4.048 RESID 46 (G): C 174.318 174.318 174.048 0.270 RESID 46 (G): CA 45.438 45.438 45.006 0.432 RESID 46 (G): H 9.212 9.212 8.456 0.756 RESID 47 (A): N 120.284 120.284 124.592 -4.308 RESID 47 (A): C 178.457 178.457 177.249 1.208 RESID 47 (A): CA 52.699 52.699 51.988 0.711 RESID 47 (A): CB 19.291 19.291 19.338 -0.047 RESID 47 (A): H 7.416 7.416 7.446 -0.030 RESID 48 (T): N 109.449 109.449 115.813 -6.364 RESID 48 (T): C 174.625 174.625 174.516 0.109 RESID 48 (T): CA 59.499 59.499 59.643 -0.144 RESID 48 (T): CB 68.913 68.913 68.656 0.257 RESID 48 (T): H 8.718 8.718 8.055 0.663 RESID 49 (P): C 176.943 176.943 178.501 -1.558 RESID 49 (P): CA 66.751 66.751 66.272 0.479 RESID 49 (P): CB 29.736 29.736 31.564 -1.829 RESID 50 (Q): N 116.424 116.424 117.285 -0.861 RESID 50 (Q): C 178.919 178.919 177.804 1.115 RESID 50 (Q): CA 59.693 59.693 59.014 0.679 RESID 50 (Q): CB 28.084 28.084 28.053 0.031 RESID 50 (Q): H 8.342 8.342 7.963 0.379 RESID 51 (D): N 120.826 120.826 120.528 0.298 RESID 51 (D): C 178.224 178.224 179.061 -0.837 RESID 51 (D): CA 57.228 57.228 57.275 -0.047 RESID 51 (D): CB 40.617 40.617 40.419 0.198 RESID 51 (D): H 7.919 7.919 7.631 0.288 RESID 52 (L): N 120.317 120.317 119.751 0.566 RESID 52 (L): C 178.982 178.982 178.861 0.121 RESID 52 (L): CA 57.690 57.690 58.101 -0.411 RESID 52 (L): CB 39.442 39.442 41.697 -2.255 RESID 52 (L): H 8.039 8.039 8.302 -0.263 RESID 53 (N): N 118.163 118.163 117.408 0.755 RESID 53 (N): C 178.149 178.149 177.450 0.699 RESID 53 (N): CA 56.040 56.040 56.623 -0.583 RESID 53 (N): CB 36.716 36.716 38.917 -2.201 RESID 53 (N): H 8.595 8.595 8.390 0.205 RESID 54 (T): N 120.183 120.183 118.055 2.128 RESID 54 (T): C 177.093 177.093 176.550 0.543 RESID 54 (T): CA 66.747 66.747 66.867 -0.120 RESID 54 (T): CB 67.605 67.605 68.639 -1.034 RESID 54 (T): H 8.362 8.362 8.065 0.297 RESID 55 (M): N 120.374 120.374 119.306 1.068 RESID 55 (M): C 179.477 179.477 178.881 0.596 RESID 55 (M): CA 59.922 59.922 58.033 1.889 RESID 55 (M): CB 32.091 32.091 31.780 0.311 RESID 55 (M): H 7.905 7.905 7.894 0.011 RESID 56 (L): N 121.034 121.034 119.852 1.182 RESID 56 (L): C 178.977 178.977 179.603 -0.626 RESID 56 (L): CA 57.690 57.690 57.451 0.239 RESID 56 (L): CB 40.223 40.223 41.442 -1.219 RESID 56 (L): H 8.525 8.525 8.046 0.478 RESID 57 (N): N 116.447 116.447 117.757 -1.310 RESID 57 (N): C 177.102 177.102 177.874 -0.772 RESID 57 (N): CA 54.773 54.773 55.960 -1.187 RESID 57 (N): CB 37.490 37.490 38.347 -0.857 RESID 57 (N): H 8.375 8.375 8.609 -0.234 RESID 58 (T): N 111.724 111.724 115.403 -3.679 RESID 58 (T): C 174.958 174.958 175.772 -0.814 RESID 58 (T): CA 63.653 63.653 65.788 -2.135 RESID 58 (T): CB 68.986 68.986 69.295 -0.309 RESID 58 (T): H 7.483 7.483 7.779 -0.296 RESID 59 (V): N 120.153 120.153 115.291 4.862 RESID 59 (V): C 175.994 175.994 176.549 -0.555 RESID 59 (V): CA 62.564 62.564 60.482 2.082 RESID 59 (V): CB 30.523 30.523 30.983 -0.460 RESID 59 (V): H 7.307 7.307 7.603 -0.296 RESID 60 (G): N 113.309 113.309 111.025 2.284 RESID 60 (G): C 174.472 174.472 175.219 -0.747 RESID 60 (G): CA 44.892 44.892 47.288 -2.397 RESID 60 (G): H 8.197 8.197 7.491 0.706 RESID 61 (G): N 108.981 108.981 107.938 1.043 RESID 61 (G): C 173.931 173.931 175.348 -1.417 RESID 61 (G): CA 44.938 44.938 45.856 -0.918 RESID 61 (G): H 8.205 8.205 8.260 -0.055 RESID 62 (H): N 119.423 119.423 123.249 -3.826 RESID 62 (H): CA 55.375 55.375 55.615 -0.240 RESID 62 (H): CB 28.338 28.338 27.916 0.422 RESID 62 (H): H 8.249 8.249 7.617 0.632 RESID 63 (Q): N 120.112 120.112 124.336 -4.224 RESID 63 (Q): C 178.619 178.619 176.989 1.630 RESID 63 (Q): CA 60.016 60.016 59.309 0.707 RESID 63 (Q): CB 27.470 27.470 28.640 -1.170 RESID 63 (Q): H 8.312 8.312 8.003 0.309 RESID 64 (A): N 122.070 122.070 123.547 -1.477 RESID 64 (A): C 180.645 180.645 179.310 1.335 RESID 64 (A): CA 54.363 54.363 54.607 -0.244 RESID 64 (A): CB 16.830 16.830 17.890 -1.060 RESID 64 (A): H 8.646 8.646 8.583 0.063 RESID 65 (A): N 122.101 122.101 121.568 0.533 RESID 65 (A): C 179.165 179.165 179.222 -0.057 RESID 65 (A): CA 54.323 54.323 54.799 -0.476 RESID 65 (A): CB 17.403 17.403 18.331 -0.928 RESID 65 (A): H 7.938 7.938 8.287 -0.349 RESID 66 (M): N 115.922 115.922 118.999 -3.077 RESID 66 (M): C 179.437 179.437 178.084 1.353 RESID 66 (M): CA 56.210 56.210 59.043 -2.833 RESID 66 (M): CB 29.680 29.680 32.603 -2.923 RESID 66 (M): H 8.328 8.328 8.544 -0.216 RESID 67 (Q): N 120.598 120.598 119.608 0.990 RESID 67 (Q): C 178.374 178.374 178.455 -0.081 RESID 67 (Q): CA 58.420 58.420 59.167 -0.747 RESID 67 (Q): CB 26.882 26.882 28.666 -1.784 RESID 67 (Q): H 8.174 8.174 8.162 0.012 RESID 68 (M): N 119.693 119.693 118.262 1.431 RESID 68 (M): C 179.669 179.669 178.963 0.706 RESID 68 (M): CA 58.406 58.406 57.536 0.870 RESID 68 (M): CB 31.717 31.717 31.994 -0.277 RESID 68 (M): H 7.557 7.557 7.714 -0.157 RESID 69 (L): N 123.248 123.248 120.021 3.227 RESID 69 (L): C 178.454 178.454 178.937 -0.483 RESID 69 (L): CA 58.521 58.521 58.030 0.491 RESID 69 (L): CB 40.712 40.712 41.166 -0.454 RESID 69 (L): H 8.287 8.287 8.489 -0.202 RESID 70 (K): N 119.528 119.528 120.420 -0.892 RESID 70 (K): C 178.891 178.891 178.694 0.197 RESID 70 (K): CA 59.369 59.369 60.345 -0.976 RESID 70 (K): CB 30.800 30.800 32.308 -1.508 RESID 70 (K): H 8.306 8.306 8.391 -0.085 RESID 71 (E): N 119.059 119.059 117.930 1.129 RESID 71 (E): C 179.464 179.464 179.321 0.143 RESID 71 (E): CA 59.103 59.103 59.377 -0.274 RESID 71 (E): CB 28.395 28.395 29.552 -1.157 RESID 71 (E): H 8.163 8.163 7.953 0.210 RESID 72 (T): N 117.976 117.976 117.129 0.847 RESID 72 (T): C 175.916 175.916 176.299 -0.383 RESID 72 (T): CA 66.907 66.907 67.016 -0.110 RESID 72 (T): CB 68.163 68.163 68.476 -0.313 RESID 72 (T): H 7.794 7.794 7.754 0.040 RESID 73 (I): N 122.293 122.293 121.518 0.775 RESID 73 (I): C 176.844 176.844 177.470 -0.626 RESID 73 (I): CA 65.347 65.347 64.974 0.373 RESID 73 (I): CB 37.020 37.020 37.921 -0.901 RESID 73 (I): H 8.260 8.260 8.529 -0.269 RESID 74 (N): N 116.956 116.956 117.730 -0.774 RESID 74 (N): C 178.642 178.642 177.528 1.114 RESID 74 (N): CA 55.588 55.588 56.528 -0.940 RESID 74 (N): CB 37.023 37.023 38.434 -1.411 RESID 74 (N): H 8.165 8.165 8.509 -0.344 RESID 75 (E): N 122.128 122.128 120.128 2.000 RESID 75 (E): C 179.549 179.549 178.912 0.637 RESID 75 (E): CA 58.896 58.896 59.218 -0.322 RESID 75 (E): CB 28.408 28.408 29.308 -0.900 RESID 75 (E): H 7.915 7.915 7.864 0.051 RESID 76 (E): N 120.857 120.857 119.266 1.591 RESID 76 (E): C 179.419 179.419 178.559 0.860 RESID 76 (E): CA 57.647 57.647 58.326 -0.679 RESID 76 (E): CB 26.078 26.078 28.370 -2.292 RESID 76 (E): H 8.090 8.090 8.127 -0.037 RESID 77 (A): N 124.318 124.318 121.293 3.025 RESID 77 (A): C 178.886 178.886 179.572 -0.686 RESID 77 (A): CA 54.437 54.437 54.855 -0.417 RESID 77 (A): CB 16.640 16.640 17.971 -1.331 RESID 77 (A): H 8.246 8.246 7.930 0.316 RESID 78 (A): N 119.667 119.667 120.457 -0.790 RESID 78 (A): C 181.374 181.374 179.221 2.153 RESID 78 (A): CA 54.261 54.261 55.038 -0.777 RESID 78 (A): CB 16.777 16.777 18.201 -1.424 RESID 78 (A): H 7.439 7.439 7.684 -0.245 RESID 79 (E): N 121.472 121.472 119.724 1.748 RESID 79 (E): C 178.435 178.435 178.304 0.131 RESID 79 (E): CA 58.099 58.099 58.842 -0.743 RESID 79 (E): CB 28.086 28.086 29.790 -1.704 RESID 79 (E): H 7.696 7.696 7.593 0.103 RESID 80 (W): N 121.572 121.572 121.935 -0.363 RESID 80 (W): C 179.617 179.617 178.134 1.483 RESID 80 (W): CA 61.361 61.361 60.612 0.749 RESID 80 (W): CB 28.839 28.839 29.637 -0.798 RESID 80 (W): H 8.413 8.413 8.691 -0.278 RESID 81 (D): N 120.002 120.002 118.895 1.107 RESID 81 (D): C 178.558 178.558 178.425 0.133 RESID 81 (D): CA 57.136 57.136 56.914 0.222 RESID 81 (D): CB 38.951 38.951 40.433 -1.482 RESID 81 (D): H 8.161 8.161 8.125 0.036 RESID 82 (R): N 121.010 121.010 118.508 2.502 RESID 82 (R): C 178.218 178.218 178.523 -0.305 RESID 82 (R): CA 58.773 58.773 58.605 0.168 RESID 82 (R): CB 29.605 29.605 30.273 -0.668 RESID 82 (R): H 7.766 7.766 7.402 0.364 RESID 83 (L): N 117.107 117.107 117.338 -0.231 RESID 83 (L): C 176.303 176.303 176.776 -0.473 RESID 83 (L): CA 54.728 54.728 56.432 -1.704 RESID 83 (L): CB 41.570 41.570 42.441 -0.871 RESID 83 (L): H 7.525 7.525 7.742 -0.217 RESID 84 (H): N 117.358 117.358 115.386 1.972 RESID 84 (H): CA 52.667 52.667 52.679 -0.012 RESID 84 (H): CB 26.492 26.492 28.658 -2.166 RESID 84 (H): H 7.603 7.603 7.865 -0.262 RESID 85 (P): C 177.121 177.121 176.606 0.515 RESID 85 (P): CA 62.693 62.693 62.490 0.203 RESID 85 (P): CB 30.970 30.970 32.318 -1.348 RESID 86 (V): N 121.059 121.059 123.225 -2.166 RESID 86 (V): C 176.303 176.303 175.499 0.804 RESID 86 (V): CA 61.702 61.702 63.177 -1.475 RESID 86 (V): CB 31.957 31.957 32.291 -0.334 RESID 86 (V): H 8.126 8.126 8.278 -0.152 RESID 87 (H): N 125.415 125.415 125.631 -0.216 RESID 87 (H): CA 55.425 55.425 55.010 0.415 RESID 87 (H): CB 29.192 29.192 30.521 -1.329 RESID 87 (H): H 8.746 8.746 8.480 0.266 RESID 88 (A): N 127.648 127.648 128.622 -0.974 RESID 88 (A): C 177.480 177.480 177.860 -0.380 RESID 88 (A): CA 51.855 51.855 52.598 -0.743 RESID 88 (A): CB 18.400 18.400 19.547 -1.147 RESID 88 (A): H 8.377 8.377 8.411 -0.034 RESID 89 (G): N 109.302 109.302 108.649 0.653 RESID 89 (G): C 171.236 171.236 173.010 -1.774 RESID 89 (G): CA 43.948 43.948 44.295 -0.347 RESID 89 (G): H 7.929 7.929 8.145 -0.216 RESID 90 (P): C 176.953 176.953 175.986 0.967 RESID 90 (P): CA 62.511 62.511 62.416 0.095 RESID 90 (P): CB 31.228 31.228 32.308 -1.080 RESID 91 (I): N 122.181 122.181 122.092 0.089 RESID 91 (I): C 175.776 175.776 176.105 -0.329 RESID 91 (I): CA 59.711 59.711 59.748 -0.037 RESID 91 (I): CB 37.679 37.679 37.872 -0.193 RESID 91 (I): H 8.239 8.239 8.200 0.039 RESID 92 (A): N 130.746 130.746 130.548 0.198 RESID 92 (A): C 175.049 175.049 176.951 -1.902 RESID 92 (A): CA 50.054 50.054 50.917 -0.863 RESID 92 (A): CB 17.059 17.059 18.513 -1.454 RESID 92 (A): H 8.260 8.260 8.364 -0.104 RESID 93 (P): C 178.165 178.165 177.173 0.992 RESID 93 (P): CA 63.580 63.580 64.478 -0.898 RESID 93 (P): CB 30.598 30.598 31.846 -1.248 RESID 94 (G): N 112.275 112.275 103.688 8.587 RESID 94 (G): C 174.269 174.269 173.968 0.301 RESID 94 (G): CA 44.895 44.895 44.953 -0.058 RESID 94 (G): H 8.610 8.610 8.146 0.464 RESID 95 (Q): N 120.052 120.052 118.499 1.553 RESID 95 (Q): C 175.195 175.195 175.146 0.049 RESID 95 (Q): CA 54.175 54.175 54.182 -0.007 RESID 95 (Q): CB 28.925 28.925 31.188 -2.263 RESID 95 (Q): H 7.785 7.785 7.894 -0.109 RESID 96 (M): N 121.572 121.572 120.343 1.229 RESID 96 (M): C 176.072 176.072 175.387 0.685 RESID 96 (M): CA 54.297 54.297 53.979 0.318 RESID 96 (M): CB 33.491 33.491 34.859 -1.368 RESID 96 (M): H 8.414 8.414 8.392 0.022 RESID 97 (R): N 123.907 123.907 125.749 -1.842 RESID 97 (R): C 174.875 174.875 175.694 -0.819 RESID 97 (R): CA 54.851 54.851 56.385 -1.534 RESID 97 (R): CB 29.102 29.102 30.644 -1.542 RESID 97 (R): H 8.664 8.664 8.476 0.188 RESID 98 (E): N 123.482 123.482 123.763 -0.281 RESID 98 (E): C 174.698 174.698 175.808 -1.110 RESID 98 (E): CA 53.830 53.830 55.222 -1.392 RESID 98 (E): CB 28.870 28.870 29.798 -0.928 RESID 98 (E): H 8.642 8.642 8.826 -0.184 RESID 99 (P): C 177.311 177.311 176.097 1.214 RESID 99 (P): CA 62.255 62.255 61.983 0.272 RESID 100 (R): N 122.208 122.208 121.389 0.819 RESID 100 (R): C 178.541 178.541 178.296 0.245 RESID 100 (R): CA 52.801 52.801 54.897 -2.096 RESID 100 (R): CB 29.642 29.642 32.661 -3.019 RESID 100 (R): H 9.697 9.697 8.601 1.096 RESID 101 (G): N 117.170 117.170 108.726 8.444 RESID 101 (G): C 176.082 176.082 176.044 0.038 RESID 101 (G): CA 48.020 48.020 47.512 0.508 RESID 101 (G): H 11.573 11.573 9.268 2.305 RESID 102 (S): N 115.094 115.094 115.589 -0.495 RESID 102 (S): C 176.937 176.937 175.909 1.028 RESID 102 (S): CA 60.434 60.434 61.262 -0.828 RESID 102 (S): CB 61.273 61.273 62.201 -0.928 RESID 102 (S): H 9.196 9.196 8.418 0.778 RESID 103 (D): N 123.328 123.328 123.743 -0.415 RESID 103 (D): C 179.792 179.792 178.101 1.691 RESID 103 (D): CA 56.436 56.436 57.099 -0.662 RESID 103 (D): CB 40.620 40.620 40.380 0.240 RESID 103 (D): H 7.310 7.310 7.340 -0.030 RESID 104 (I): N 126.102 126.102 119.017 7.085 RESID 104 (I): C 172.720 172.720 176.507 -3.787 RESID 104 (I): CA 65.307 65.307 63.996 1.311 RESID 104 (I): CB 35.733 35.733 37.429 -1.696 RESID 104 (I): H 7.372 7.372 7.441 -0.069 RESID 105 (A): N 112.554 112.554 118.244 -5.690 RESID 105 (A): C 177.247 177.247 177.568 -0.321 RESID 105 (A): CA 50.100 50.100 51.622 -1.522 RESID 105 (A): CB 17.583 17.583 19.126 -1.543 RESID 105 (A): H 6.904 6.904 7.542 -0.638 RESID 106 (G): N 102.538 102.538 106.755 -4.217 RESID 106 (G): C 173.806 173.806 175.459 -1.653 RESID 106 (G): CA 44.927 44.927 45.836 -0.909 RESID 106 (G): H 6.898 6.898 7.343 -0.445 RESID 107 (T): N 113.544 113.544 115.413 -1.869 RESID 107 (T): C 177.016 177.016 175.826 1.190 RESID 107 (T): CA 63.516 63.516 65.193 -1.677 RESID 107 (T): CB 68.163 68.163 68.883 -0.720 RESID 107 (T): H 8.163 8.163 7.836 0.327 RESID 108 (T): N 106.573 106.573 111.856 -5.283 RESID 108 (T): C 173.268 173.268 174.097 -0.829 RESID 108 (T): CA 60.605 60.605 61.594 -0.990 RESID 108 (T): CB 68.841 68.841 69.846 -1.005 RESID 108 (T): H 7.075 7.075 7.624 -0.549 RESID 109 (S): N 112.536 112.536 117.138 -4.602 RESID 109 (S): C 174.094 174.094 173.487 0.607 RESID 109 (S): CA 53.701 53.701 56.741 -3.040 RESID 109 (S): CB 65.895 65.895 65.100 0.795 RESID 109 (S): H 7.060 7.060 7.794 -0.734 RESID 110 (T): N 113.004 113.004 114.710 -1.706 RESID 110 (T): C 175.876 175.876 175.533 0.343 RESID 110 (T): CA 59.162 59.162 60.627 -1.464 RESID 110 (T): CB 70.769 70.769 70.225 0.544 RESID 110 (T): H 8.787 8.787 8.427 0.360 RESID 111 (L): N 122.967 122.967 123.110 -0.143 RESID 111 (L): C 178.174 178.174 178.238 -0.064 RESID 111 (L): CA 56.860 56.860 57.933 -1.073 RESID 111 (L): CB 39.984 39.984 41.198 -1.214 RESID 111 (L): H 8.741 8.741 8.529 0.212 RESID 112 (Q): N 116.024 116.024 116.614 -0.590 RESID 112 (Q): C 179.694 179.694 178.792 0.902 RESID 112 (Q): CA 59.104 59.104 59.145 -0.041 RESID 112 (Q): CB 26.831 26.831 27.726 -0.895 RESID 112 (Q): H 8.081 8.081 8.714 -0.633 RESID 113 (E): N 121.141 121.141 119.666 1.475 RESID 113 (E): C 177.759 177.759 179.027 -1.268 RESID 113 (E): CA 58.358 58.358 59.307 -0.949 RESID 113 (E): CB 28.283 28.283 29.049 -0.766 RESID 113 (E): H 7.593 7.593 7.662 -0.069 RESID 114 (Q): N 118.198 118.198 119.386 -1.188 RESID 114 (Q): C 178.242 178.242 178.652 -0.410 RESID 114 (Q): CA 59.583 59.583 59.473 0.110 RESID 114 (Q): CB 26.944 26.944 28.944 -2.000 RESID 114 (Q): H 7.933 7.933 8.169 -0.236 RESID 115 (I): N 118.448 118.448 120.048 -1.600 RESID 115 (I): C 179.560 179.560 178.169 1.391 RESID 115 (I): CA 65.155 65.155 64.960 0.195 RESID 115 (I): CB 37.279 37.279 37.734 -0.455 RESID 115 (I): H 8.568 8.568 8.645 -0.077 RESID 116 (G): N 111.302 111.302 108.229 3.073 RESID 116 (G): C 176.050 176.050 175.597 0.453 RESID 116 (G): CA 46.771 46.771 46.822 -0.051 RESID 116 (G): H 8.091 8.091 8.123 -0.032 RESID 117 (W): N 121.876 121.876 121.100 0.776 RESID 117 (W): C 178.942 178.942 178.200 0.742 RESID 117 (W): CA 61.621 61.621 58.806 2.814 RESID 117 (W): CB 26.857 26.857 29.494 -2.637 RESID 117 (W): H 8.199 8.199 7.833 0.366 RESID 118 (M): N 116.528 116.528 117.823 -1.295 RESID 118 (M): C 177.384 177.384 177.516 -0.132 RESID 118 (M): CA 59.275 59.275 57.802 1.473 RESID 118 (M): CB 33.959 33.959 32.514 1.445 RESID 118 (M): H 8.442 8.442 8.289 0.154 RESID 119 (T): N 105.036 105.036 111.855 -6.819 RESID 119 (T): C 173.698 173.698 174.388 -0.690 RESID 119 (T): CA 60.667 60.667 61.719 -1.052 RESID 119 (T): CB 69.513 69.513 69.466 0.047 RESID 119 (T): H 7.840 7.840 7.821 0.019 RESID 120 (H): N 123.828 123.828 121.457 2.371 RESID 120 (H): CA 56.865 56.865 56.971 -0.106 RESID 120 (H): CB 28.064 28.064 31.062 -2.998 RESID 120 (H): H 7.160 7.160 7.720 -0.560 RESID 121 (N): N 119.862 119.862 120.539 -0.677 RESID 121 (N): C 172.676 172.676 173.971 -1.295 RESID 121 (N): CA 48.832 48.832 51.281 -2.449 RESID 121 (N): CB 39.097 39.097 38.476 0.621 RESID 121 (N): H 7.310 7.310 7.860 -0.550 RESID 123 (P): C 177.534 177.534 176.323 1.211 RESID 123 (P): CA 63.741 63.741 63.230 0.511 RESID 123 (P): CB 31.775 31.775 32.225 -0.450 RESID 124 (I): N 122.925 122.925 122.232 0.693 RESID 124 (I): C 176.283 176.283 174.729 1.554 RESID 124 (I): CA 58.730 58.730 58.169 0.561 RESID 124 (I): CB 37.233 37.233 38.365 -1.132 RESID 124 (I): H 8.174 8.174 8.564 -0.390 RESID 125 (P): C 176.868 176.868 177.479 -0.611 RESID 125 (P): CA 62.385 62.385 61.959 0.426 RESID 125 (P): CB 27.782 27.782 29.823 -2.041 RESID 126 (V): N 116.272 116.272 118.866 -2.594 RESID 126 (V): C 176.584 176.584 177.124 -0.540 RESID 126 (V): CA 65.369 65.369 65.936 -0.567 RESID 126 (V): CB 29.835 29.835 30.799 -0.965 RESID 126 (V): H 8.968 8.968 8.117 0.851 RESID 127 (G): N 106.453 106.453 108.231 -1.778 RESID 127 (G): C 174.703 174.703 175.628 -0.925 RESID 127 (G): CA 46.759 46.759 47.304 -0.545 RESID 127 (G): H 7.649 7.649 8.425 -0.776 RESID 128 (E): N 121.659 121.659 121.884 -0.225 RESID 128 (E): C 179.564 179.564 178.793 0.771 RESID 128 (E): CA 57.803 57.803 59.184 -1.381 RESID 128 (E): CB 28.427 28.427 29.408 -0.981 RESID 128 (E): H 7.491 7.491 7.466 0.025 RESID 129 (I): N 121.519 121.519 119.941 1.578 RESID 129 (I): C 176.160 176.160 177.524 -1.364 RESID 129 (I): CA 64.796 64.796 63.295 1.500 RESID 129 (I): CB 37.048 37.048 36.452 0.596 RESID 129 (I): H 7.994 7.994 8.044 -0.050 RESID 130 (Y): N 117.160 117.160 120.084 -2.924 RESID 130 (Y): C 178.253 178.253 177.345 0.908 RESID 130 (Y): CA 55.169 55.169 60.260 -5.091 RESID 130 (Y): CB 35.832 35.832 37.785 -1.953 RESID 130 (Y): H 7.161 7.161 7.699 -0.538 RESID 131 (K): N 116.788 116.788 119.274 -2.486 RESID 131 (K): C 177.725 177.725 178.897 -1.172 RESID 131 (K): CA 59.987 59.987 59.744 0.243 RESID 131 (K): CB 31.065 31.065 32.141 -1.076 RESID 131 (K): H 7.892 7.892 7.788 0.104 RESID 132 (R): N 118.026 118.026 118.776 -0.750 RESID 132 (R): C 179.174 179.174 178.980 0.194 RESID 132 (R): CA 59.443 59.443 59.314 0.129 RESID 132 (R): CB 28.352 28.352 29.640 -1.288 RESID 132 (R): H 7.443 7.443 7.842 -0.399 RESID 133 (W): N 122.221 122.221 119.562 2.659 RESID 133 (W): C 178.412 178.412 178.943 -0.531 RESID 133 (W): CA 57.964 57.964 58.982 -1.018 RESID 133 (W): CB 28.473 28.473 28.294 0.179 RESID 133 (W): H 7.838 7.838 7.591 0.247 RESID 134 (I): N 119.651 119.651 120.019 -0.368 RESID 134 (I): C 178.206 178.206 178.285 -0.079 RESID 134 (I): CA 64.967 64.967 65.804 -0.837 RESID 134 (I): CB 36.899 36.899 37.480 -0.581 RESID 134 (I): H 8.356 8.356 7.922 0.434 RESID 135 (I): N 121.563 121.563 120.223 1.340 RESID 135 (I): C 178.458 178.458 178.072 0.386 RESID 135 (I): CA 65.746 65.746 65.549 0.197 RESID 135 (I): CB 36.587 36.587 37.660 -1.073 RESID 135 (I): H 8.721 8.721 8.112 0.609 RESID 136 (L): N 122.910 122.910 120.265 2.645 RESID 136 (L): C 180.667 180.667 179.263 1.404 RESID 136 (L): CA 58.362 58.362 58.779 -0.417 RESID 136 (L): CB 40.278 40.278 41.137 -0.859 RESID 136 (L): H 8.195 8.195 8.261 -0.066 RESID 137 (G): N 108.300 108.300 107.308 0.992 RESID 137 (G): C 175.559 175.559 176.281 -0.722 RESID 137 (G): CA 47.114 47.114 47.095 0.019 RESID 137 (G): H 8.104 8.104 8.083 0.021 RESID 138 (L): N 123.101 123.101 123.390 -0.289 RESID 138 (L): C 178.850 178.850 178.465 0.385 RESID 138 (L): CA 57.568 57.568 57.044 0.524 RESID 138 (L): CB 40.986 40.986 40.960 0.026 RESID 138 (L): H 9.333 9.333 8.287 1.046 RESID 139 (N): N 117.852 117.852 117.982 -0.130 RESID 139 (N): C 177.742 177.742 177.633 0.109 RESID 139 (N): CA 56.533 56.533 56.446 0.087 RESID 139 (N): CB 38.540 38.540 38.185 0.355 RESID 139 (N): H 8.600 8.600 8.332 0.268 RESID 140 (K): N 119.693 119.693 120.547 -0.854 RESID 140 (K): C 178.941 178.941 179.085 -0.144 RESID 140 (K): CA 59.532 59.532 59.380 0.152 RESID 140 (K): CB 31.590 31.590 32.358 -0.768 RESID 140 (K): H 7.498 7.498 7.539 -0.041 RESID 141 (I): N 120.496 120.496 119.685 0.811 RESID 141 (I): C 178.242 178.242 177.842 0.400 RESID 141 (I): CA 64.715 64.715 65.291 -0.576 RESID 141 (I): CB 37.361 37.361 38.129 -0.768 RESID 141 (I): H 7.830 7.830 7.886 -0.056 RESID 142 (V): N 118.907 118.907 119.123 -0.216 RESID 142 (V): C 178.837 178.837 177.632 1.205 RESID 142 (V): CA 65.073 65.073 65.755 -0.682 RESID 142 (V): CB 30.815 30.815 31.220 -0.405 RESID 142 (V): H 8.405 8.405 8.356 0.049 RESID 143 (R): N 118.053 118.053 119.032 -0.979 RESID 143 (R): C 177.905 177.905 177.531 0.374 RESID 143 (R): CA 57.985 57.985 58.510 -0.525 RESID 143 (R): CB 29.022 29.022 29.822 -0.800 RESID 143 (R): H 7.497 7.497 8.021 -0.524 RESID 144 (M): N 117.938 117.938 116.792 1.146 RESID 144 (M): C 177.038 177.038 178.125 -1.087 RESID 144 (M): CA 57.002 57.002 56.901 0.101 RESID 144 (M): CB 31.937 31.937 32.444 -0.507 RESID 144 (M): H 7.794 7.794 7.594 0.200 RESID 145 (Y): N 117.996 117.996 117.594 0.402 RESID 145 (Y): C 175.823 175.823 177.008 -1.185 RESID 145 (Y): CA 58.392 58.392 60.451 -2.059 RESID 145 (Y): CB 38.055 38.055 38.834 -0.779 RESID 145 (Y): H 7.957 7.957 7.890 0.067 RESID 146 (S): N 117.703 117.703 111.260 6.443 RESID 146 (S): CA 55.843 55.843 54.948 0.895 RESID 146 (S): CB 62.819 62.819 63.798 -0.979 RESID 146 (S): H 7.816 7.816 7.745 0.071 RESID 147 (P): C 177.307 177.307 176.264 1.043 RESID 147 (P): CA 62.982 62.982 63.956 -0.975 RESID 147 (P): CB 31.105 31.105 32.284 -1.179 RESID 148 (T): N 114.189 114.189 108.124 6.065 RESID 148 (T): C 174.384 174.384 174.481 -0.097 RESID 148 (T): CA 61.754 61.754 59.582 2.172 RESID 148 (T): CB 69.126 69.126 71.700 -2.574 RESID 148 (T): H 8.243 8.243 7.548 0.695 RESID 149 (S): N 118.039 118.039 118.682 -0.643 RESID 149 (S): C 176.049 176.049 175.637 0.412 RESID 149 (S): CA 57.084 57.084 59.331 -2.247 RESID 149 (S): CB 63.773 63.773 63.411 0.362 RESID 149 (S): H 8.209 8.209 8.807 -0.598 RESID 150 (I): N 123.218 123.218 123.510 -0.292 RESID 150 (I): C 175.838 175.838 176.960 -1.122 RESID 150 (I): CA 61.409 61.409 62.733 -1.324 RESID 150 (I): CB 37.304 37.304 37.769 -0.465 RESID 150 (I): H 8.462 8.462 8.101 0.361 RESID 151 (L): N 120.025 120.025 119.522 0.503 RESID 151 (L): C 177.716 177.716 177.903 -0.187 RESID 151 (L): CA 56.064 56.064 57.033 -0.969 RESID 151 (L): CB 40.557 40.557 41.798 -1.241 RESID 151 (L): H 7.571 7.571 8.123 -0.552 RESID 152 (D): N 116.908 116.908 116.906 0.002 RESID 152 (D): C 175.895 175.895 175.776 0.119 RESID 152 (D): CA 53.746 53.746 53.544 0.202 RESID 152 (D): CB 41.286 41.286 41.343 -0.057 RESID 152 (D): H 7.630 7.630 7.794 -0.164 RESID 153 (I): N 122.319 122.319 123.284 -0.965 RESID 153 (I): C 173.853 173.853 174.807 -0.954 RESID 153 (I): CA 59.638 59.638 61.091 -1.453 RESID 153 (I): CB 34.747 34.747 36.461 -1.714 RESID 153 (I): H 7.403 7.403 7.439 -0.036 RESID 154 (R): N 124.387 124.387 126.736 -2.349 RESID 154 (R): C 175.827 175.827 175.119 0.708 RESID 154 (R): CA 53.765 53.765 53.807 -0.042 RESID 154 (R): CB 31.680 31.680 32.728 -1.048 RESID 154 (R): H 8.139 8.139 7.846 0.293 RESID 155 (Q): N 127.249 127.249 125.644 1.605 RESID 155 (Q): C 177.138 177.138 176.268 0.870 RESID 155 (Q): CA 55.402 55.402 56.213 -0.811 RESID 155 (Q): CB 26.369 26.369 29.053 -2.684 RESID 155 (Q): H 7.672 7.672 7.692 -0.020 RESID 156 (G): N 116.938 116.938 113.583 3.355 RESID 156 (G): C 173.487 173.487 174.872 -1.385 RESID 156 (G): CA 44.636 44.636 43.386 1.250 RESID 156 (G): H 9.758 9.758 8.993 0.765 RESID 157 (P): C 177.032 177.032 176.929 0.103 RESID 157 (P): CA 65.230 65.230 64.663 0.567 RESID 157 (P): CB 29.734 29.734 31.953 -2.219 RESID 158 (K): N 115.461 115.461 115.429 0.032 RESID 158 (K): C 175.647 175.647 175.791 -0.144 RESID 158 (K): CA 53.583 53.583 54.859 -1.276 RESID 158 (K): CB 31.253 31.253 32.438 -1.185 RESID 158 (K): H 8.450 8.450 8.138 0.312 RESID 159 (E): N 126.095 126.095 122.790 3.305 RESID 159 (E): C 174.613 174.613 174.765 -0.152 RESID 159 (E): CA 53.043 53.043 53.572 -0.529 RESID 159 (E): CB 30.960 30.960 30.271 0.689 RESID 159 (E): H 6.953 6.953 7.575 -0.622 RESID 160 (P): C 177.565 177.565 176.974 0.591 RESID 160 (P): CA 62.981 62.981 63.213 -0.232 RESID 160 (P): CB 31.564 31.564 32.140 -0.576 RESID 161 (F): N 128.287 128.287 124.467 3.820 RESID 161 (F): C 176.802 176.802 177.106 -0.304 RESID 161 (F): CA 62.535 62.535 61.783 0.752 RESID 161 (F): CB 38.448 38.448 39.797 -1.349 RESID 161 (F): H 9.394 9.394 9.109 0.285 RESID 162 (R): N 116.012 116.012 117.073 -1.061 RESID 162 (R): C 177.306 177.306 177.347 -0.041 RESID 162 (R): CA 59.309 59.309 59.021 0.288 RESID 162 (R): CB 28.973 28.973 29.028 -0.055 RESID 162 (R): H 8.971 8.971 8.311 0.660 RESID 163 (D): N 119.311 119.311 120.608 -1.297 RESID 163 (D): C 178.200 178.200 177.595 0.605 RESID 163 (D): CA 56.674 56.674 56.651 0.022 RESID 163 (D): CB 39.404 39.404 40.890 -1.486 RESID 163 (D): H 6.904 6.904 7.749 -0.845 RESID 164 (Y): N 124.751 124.751 121.833 2.918 RESID 164 (Y): C 175.827 175.827 177.633 -1.806 RESID 164 (Y): CA 59.022 59.022 60.889 -1.867 RESID 164 (Y): CB 37.334 37.334 38.223 -0.889 RESID 164 (Y): H 7.530 7.530 7.613 -0.083 RESID 165 (V): N 120.451 120.451 118.969 1.482 RESID 165 (V): C 177.809 177.809 177.871 -0.062 RESID 165 (V): CA 65.890 65.890 66.812 -0.922 RESID 165 (V): CB 30.516 30.516 31.053 -0.537 RESID 165 (V): H 8.199 8.199 8.017 0.182 RESID 166 (D): N 117.911 117.911 119.651 -1.740 RESID 166 (D): C 178.810 178.810 178.737 0.073 RESID 166 (D): CA 57.211 57.211 57.376 -0.165 RESID 166 (D): CB 40.419 40.419 40.108 0.311 RESID 166 (D): H 7.436 7.436 7.789 -0.353 RESID 167 (R): N 119.417 119.417 120.369 -0.952 RESID 167 (R): C 178.956 178.956 178.256 0.700 RESID 167 (R): CA 59.500 59.500 58.586 0.914 RESID 167 (R): CB 29.748 29.748 29.664 0.084 RESID 167 (R): H 7.846 7.846 7.973 -0.127 RESID 168 (F): N 124.802 124.802 120.525 4.277 RESID 168 (F): C 177.173 177.173 177.017 0.156 RESID 168 (F): CA 61.738 61.738 62.196 -0.458 RESID 168 (F): CB 38.397 38.397 38.786 -0.389 RESID 168 (F): H 8.937 8.937 8.509 0.428 RESID 169 (Y): N 116.773 116.773 120.153 -3.380 RESID 169 (Y): C 178.933 178.933 177.524 1.409 RESID 169 (Y): CA 62.795 62.795 62.169 0.626 RESID 169 (Y): CB 36.463 36.463 38.528 -2.065 RESID 169 (Y): H 8.588 8.588 8.828 -0.240 RESID 170 (K): N 121.137 121.137 119.547 1.590 RESID 170 (K): C 179.460 179.460 179.012 0.448 RESID 170 (K): CA 59.469 59.469 60.020 -0.551 RESID 170 (K): CB 31.416 31.416 32.303 -0.887 RESID 170 (K): H 8.188 8.188 8.406 -0.218 RESID 171 (T): N 117.164 117.164 116.832 0.332 RESID 171 (T): C 175.757 175.757 176.349 -0.592 RESID 171 (T): CA 65.985 65.985 66.217 -0.232 RESID 171 (T): CB 67.866 67.866 68.819 -0.953 RESID 171 (T): H 7.593 7.593 7.877 -0.284 RESID 172 (L): N 122.652 122.652 121.619 1.033 RESID 172 (L): C 178.272 178.272 178.340 -0.068 RESID 172 (L): CA 57.093 57.093 57.505 -0.413 RESID 172 (L): CB 41.061 41.061 41.680 -0.619 RESID 172 (L): H 7.822 7.822 7.957 -0.135 RESID 173 (R): N 116.836 116.836 119.054 -2.218 RESID 173 (R): C 177.861 177.861 177.906 -0.045 RESID 173 (R): CA 57.454 57.454 57.922 -0.468 RESID 173 (R): CB 28.836 28.836 29.500 -0.664 RESID 173 (R): H 7.868 7.868 7.948 -0.080 RESID 174 (A): N 122.072 122.072 120.220 1.852 RESID 174 (A): C 178.754 178.754 177.262 1.492 RESID 174 (A): CA 53.140 53.140 52.213 0.927 RESID 174 (A): CB 17.696 17.696 18.964 -1.268 RESID 174 (A): H 7.502 7.502 7.367 0.135 RESID 175 (E): N 118.608 118.608 119.703 -1.095 RESID 175 (E): CA 56.862 56.862 55.331 1.532 RESID 175 (E): CB 29.061 29.061 30.535 -1.474 RESID 175 (E): H 7.891 7.891 7.350 0.541 RESID 176 (Q): C 176.010 176.010 174.384 1.626 RESID 176 (Q): CA 55.871 55.871 54.736 1.135 RESID 176 (Q): CB 27.612 27.612 27.152 0.460 RESID 177 (A): N 123.211 123.211 125.277 -2.066 RESID 177 (A): C 177.935 177.935 175.990 1.945 RESID 177 (A): CA 52.492 52.492 51.063 1.429 RESID 177 (A): CB 18.267 18.267 20.945 -2.679 RESID 177 (A): H 7.910 7.910 7.522 0.388 RESID 178 (S): N 114.405 114.405 114.641 -0.236 RESID 178 (S): C 174.829 174.829 176.550 -1.721 RESID 178 (S): CA 57.818 57.818 57.271 0.547 RESID 178 (S): CB 63.324 63.324 64.296 -0.972 RESID 178 (S): H 8.050 8.050 8.332 -0.282 RESID 179 (Q): N 121.601 121.601 122.841 -1.240 RESID 179 (Q): CA 56.477 56.477 58.699 -2.222 RESID 179 (Q): CB 28.612 28.612 28.554 0.058 RESID 179 (Q): H 8.387 8.387 8.832 -0.445 RESID 182 (K): C 177.038 177.038 178.885 -1.847 RESID 183 (N): N 119.440 119.440 119.000 0.440 RESID 183 (N): C 175.535 175.535 177.390 -1.855 RESID 183 (N): CA 53.510 53.510 56.738 -3.228 RESID 183 (N): CB 38.063 38.063 38.264 -0.201 RESID 183 (N): H 8.361 8.361 8.360 0.001 RESID 184 (A): N 123.874 123.874 122.538 1.336 RESID 184 (A): C 178.395 178.395 179.258 -0.863 RESID 184 (A): CA 53.252 53.252 54.860 -1.608 RESID 184 (A): CB 18.013 18.013 18.315 -0.302 RESID 184 (A): H 8.113 8.113 7.667 0.446 RESID 185 (A): N 122.374 122.374 121.328 1.046 RESID 185 (A): C 179.011 179.011 179.403 -0.392 RESID 185 (A): CA 52.991 52.991 55.402 -2.411 RESID 185 (A): CB 17.509 17.509 18.437 -0.928 RESID 185 (A): H 8.228 8.228 7.916 0.312 RESID 186 (T): N 114.868 114.868 113.425 1.443 RESID 186 (T): C 175.524 175.524 176.328 -0.804 RESID 186 (T): CA 64.805 64.805 67.022 -2.217 RESID 186 (T): CB 68.599 68.599 69.020 -0.421 RESID 186 (T): H 8.065 8.065 8.005 0.060 RESID 187 (E): N 120.429 120.429 118.231 2.198 RESID 187 (E): C 177.966 177.966 177.572 0.394 RESID 187 (E): CA 59.121 59.121 58.694 0.427 RESID 187 (E): CB 28.388 28.388 29.895 -1.507 RESID 187 (E): H 8.501 8.501 8.229 0.272 RESID 188 (T): N 113.138 113.138 113.050 0.088 RESID 188 (T): C 176.432 176.432 175.632 0.800 RESID 188 (T): CA 64.518 64.518 63.428 1.090 RESID 188 (T): CB 68.412 68.412 70.350 -1.938 RESID 188 (T): H 7.655 7.655 8.067 -0.412 RESID 189 (L): N 123.675 123.675 124.660 -0.985 RESID 189 (L): C 177.464 177.464 179.094 -1.630 RESID 189 (L): CA 57.020 57.020 58.169 -1.149 RESID 189 (L): CB 41.061 41.061 41.201 -0.140 RESID 189 (L): H 7.774 7.774 8.007 -0.233 RESID 190 (L): N 119.986 119.986 120.875 -0.889 RESID 190 (L): C 180.380 180.380 178.036 2.344 RESID 190 (L): CA 57.020 57.020 57.813 -0.793 RESID 190 (L): CB 40.622 40.622 41.188 -0.565 RESID 190 (L): H 7.555 7.555 7.725 -0.170 RESID 191 (V): N 117.204 117.204 115.545 1.659 RESID 191 (V): C 177.419 177.419 178.717 -1.298 RESID 191 (V): CA 65.633 65.633 65.965 -0.332 RESID 191 (V): CB 30.956 30.956 31.736 -0.780 RESID 191 (V): H 7.362 7.362 7.450 -0.088 RESID 192 (Q): N 117.410 117.410 119.666 -2.256 RESID 192 (Q): C 177.688 177.688 177.144 0.544 RESID 192 (Q): CA 58.390 58.390 59.047 -0.657 RESID 192 (Q): CB 27.993 27.993 28.941 -0.948 RESID 192 (Q): H 7.833 7.833 8.443 -0.610 RESID 193 (N): N 115.828 115.828 115.146 0.682 RESID 193 (N): C 174.885 174.885 173.971 0.914 RESID 193 (N): CA 52.412 52.412 52.978 -0.566 RESID 193 (N): CB 37.762 37.762 39.332 -1.570 RESID 193 (N): H 7.754 7.754 8.391 -0.637 RESID 194 (A): N 124.973 124.973 122.732 2.241 RESID 194 (A): C 175.707 175.707 176.129 -0.422 RESID 194 (A): CA 51.299 51.299 51.996 -0.697 RESID 194 (A): CB 17.899 17.899 19.654 -1.754 RESID 194 (A): H 7.223 7.223 7.537 -0.314 RESID 195 (N): N 119.681 119.681 117.748 1.933 RESID 195 (N): C 172.979 172.979 175.297 -2.318 RESID 195 (N): CA 50.977 50.977 51.717 -0.740 RESID 195 (N): CB 34.826 34.826 37.250 -2.424 RESID 195 (N): H 8.998 8.998 8.260 0.738 RESID 196 (P): C 178.957 178.957 178.139 0.818 RESID 196 (P): CA 66.313 66.313 66.262 0.051 RESID 196 (P): CB 31.188 31.188 31.776 -0.588 RESID 197 (D): N 115.972 115.972 116.895 -0.923 RESID 197 (D): C 179.114 179.114 178.624 0.490 RESID 197 (D): CA 56.882 56.882 56.581 0.301 RESID 197 (D): CB 40.323 40.323 40.375 -0.052 RESID 197 (D): H 7.626 7.626 8.618 -0.992 RESID 198 (C): N 116.920 116.920 119.859 -2.939 RESID 198 (C): C 176.548 176.548 176.084 0.464 RESID 198 (C): CA 63.112 63.112 61.743 1.369 RESID 198 (C): CB 27.065 27.065 28.293 -1.228 RESID 198 (C): H 8.484 8.484 9.135 -0.651 RESID 199 (K): N 122.047 122.047 120.835 1.212 RESID 199 (K): C 178.115 178.115 178.455 -0.340 RESID 199 (K): CA 60.964 60.964 60.075 0.889 RESID 199 (K): CB 31.374 31.374 32.315 -0.941 RESID 199 (K): H 9.403 9.403 8.549 0.854 RESID 200 (T): N 113.368 113.368 112.705 0.663 RESID 200 (T): C 176.421 176.421 176.549 -0.128 RESID 200 (T): CA 66.219 66.219 65.778 0.441 RESID 200 (T): CB 68.305 68.305 68.427 -0.122 RESID 200 (T): H 7.513 7.513 7.705 -0.192 RESID 201 (I): N 122.754 122.754 121.762 0.992 RESID 201 (I): C 178.422 178.422 178.305 0.117 RESID 201 (I): CA 63.967 63.967 63.972 -0.005 RESID 201 (I): CB 37.242 37.242 37.831 -0.590 RESID 201 (I): H 6.717 6.717 7.062 -0.345 RESID 202 (L): N 119.172 119.172 120.375 -1.203 RESID 202 (L): C 180.658 180.658 178.951 1.707 RESID 202 (L): CA 57.088 57.088 57.712 -0.624 RESID 202 (L): CB 40.987 40.987 41.439 -0.452 RESID 202 (L): H 8.393 8.393 8.477 -0.084 RESID 203 (K): N 119.364 119.364 118.605 0.759 RESID 203 (K): C 178.347 178.347 177.098 1.249 RESID 203 (K): CA 58.297 58.297 57.959 0.338 RESID 203 (K): CB 30.704 30.704 32.542 -1.838 RESID 203 (K): H 8.407 8.407 8.474 -0.067 RESID 204 (A): N 120.509 120.509 121.322 -0.813 RESID 204 (A): C 178.811 178.811 177.566 1.245 RESID 204 (A): CA 52.929 52.929 51.728 1.201 RESID 204 (A): CB 17.493 17.493 19.327 -1.834 RESID 204 (A): H 7.076 7.076 7.399 -0.323 RESID 205 (L): N 118.566 118.566 120.934 -2.368 RESID 205 (L): C 178.468 178.468 177.600 0.868 RESID 205 (L): CA 55.890 55.890 54.783 1.107 RESID 205 (L): CB 41.396 41.396 43.090 -1.694 RESID 205 (L): H 7.325 7.325 7.197 0.128 RESID 206 (G): N 104.977 104.977 107.974 -2.997 RESID 206 (G): C 171.732 171.732 174.770 -3.038 RESID 206 (G): CA 43.912 43.912 44.476 -0.564 RESID 206 (G): H 7.392 7.392 8.373 -0.981 RESID 207 (P): C 178.103 178.103 177.604 0.499 RESID 207 (P): CA 63.017 63.017 63.917 -0.900 RESID 207 (P): CB 30.945 30.945 32.102 -1.157 RESID 208 (G): N 109.990 109.990 106.989 3.001 RESID 208 (G): C 174.548 174.548 173.570 0.978 RESID 208 (G): CA 44.911 44.911 44.443 0.468 RESID 208 (G): H 8.660 8.660 8.290 0.370 RESID 209 (A): N 123.671 123.671 125.449 -1.778 RESID 209 (A): C 177.737 177.737 177.447 0.290 RESID 209 (A): CA 52.003 52.003 52.344 -0.341 RESID 209 (A): CB 18.649 18.649 19.525 -0.876 RESID 209 (A): H 7.060 7.060 7.800 -0.740 RESID 210 (T): N 113.573 113.573 113.740 -0.167 RESID 210 (T): C 175.876 175.876 175.906 -0.030 RESID 210 (T): CA 59.969 59.969 60.981 -1.012 RESID 210 (T): CB 70.921 70.921 70.620 0.301 RESID 210 (T): H 8.509 8.509 7.731 0.778 RESID 211 (L): N 122.818 122.818 124.615 -1.797 RESID 211 (L): C 179.156 179.156 178.560 0.596 RESID 211 (L): CA 57.717 57.717 58.479 -0.762 RESID 211 (L): CB 40.094 40.094 41.735 -1.641 RESID 211 (L): H 8.808 8.808 8.717 0.091 RESID 212 (E): N 117.954 117.954 118.771 -0.817 RESID 212 (E): C 179.562 179.562 178.724 0.838 RESID 212 (E): CA 59.912 59.912 59.851 0.061 RESID 212 (E): CB 28.175 28.175 29.325 -1.149 RESID 212 (E): H 8.486 8.486 8.829 -0.343 RESID 213 (E): N 120.923 120.923 119.279 1.644 RESID 213 (E): C 180.145 180.145 179.132 1.013 RESID 213 (E): CA 59.008 59.008 59.291 -0.283 RESID 213 (E): CB 28.702 28.702 29.610 -0.908 RESID 213 (E): H 7.686 7.686 7.588 0.098 RESID 214 (M): N 120.367 120.367 119.098 1.269 RESID 214 (M): C 177.479 177.479 178.389 -0.910 RESID 214 (M): CA 59.799 59.799 59.775 0.024 RESID 214 (M): CB 32.189 32.189 32.673 -0.484 RESID 214 (M): H 8.438 8.438 8.432 0.006 RESID 215 (M): N 117.265 117.265 119.251 -1.986 RESID 215 (M): C 179.727 179.727 178.146 1.581 RESID 215 (M): CA 58.940 58.940 58.731 0.209 RESID 215 (M): CB 31.807 31.807 32.063 -0.256 RESID 215 (M): H 8.680 8.680 8.424 0.256 RESID 216 (T): N 117.065 117.065 115.433 1.632 RESID 216 (T): C 176.723 176.723 177.195 -0.472 RESID 216 (T): CA 66.075 66.075 66.556 -0.481 RESID 216 (T): CB 68.120 68.120 68.415 -0.295 RESID 216 (T): H 8.238 8.238 7.968 0.270 RESID 217 (A): N 123.284 123.284 124.536 -1.252 RESID 217 (A): C 179.598 179.598 178.495 1.103 RESID 217 (A): CA 54.428 54.428 54.511 -0.083 RESID 217 (A): CB 18.026 18.026 18.483 -0.457 RESID 217 (A): H 7.900 7.900 8.117 -0.217 RESID 218 (C): N 111.318 111.318 116.287 -4.969 RESID 218 (C): C 175.569 175.569 173.924 1.645 RESID 218 (C): CA 59.945 59.945 58.424 1.521 RESID 218 (C): CB 27.627 27.627 28.260 -0.633 RESID 218 (C): H 7.318 7.318 7.681 -0.363 RESID 219 (Q): N 122.549 122.549 121.444 1.105 RESID 219 (Q): C 176.515 176.515 176.307 0.208 RESID 219 (Q): CA 57.863 57.863 57.272 0.591 RESID 219 (Q): CB 27.685 27.685 28.932 -1.247 RESID 219 (Q): H 7.437 7.437 7.393 0.044 RESID 220 (G): N 110.115 110.115 113.897 -3.782 RESID 220 (G): C 174.546 174.546 174.023 0.523 RESID 220 (G): CA 44.931 44.931 45.433 -0.502 RESID 220 (G): H 8.555 8.555 8.696 -0.141 N HA C CA CB H RESID 3 (V): -0.314 ----- -0.381 -1.800 -2.209 -0.188 RESID 4 (Q): 1.149 ----- 1.393 0.418 -0.227 -0.157 RESID 5 (N): 3.765 ----- 0.030 -2.674 -0.971 -0.031 RESID 6 (L): -3.522 ----- 1.329 -0.225 -1.534 -0.443 RESID 7 (Q): -1.606 ----- -0.072 0.326 -0.378 -0.438 RESID 8 (G): 0.772 ----- 0.050 -0.045 ----- 0.460 RESID 9 (Q): 1.111 ----- -0.497 -0.980 -0.469 -0.259 RESID 10 (M): -1.453 ----- -0.631 -0.317 -0.815 -0.191 RESID 11 (V): 3.461 ----- 0.004 0.978 -0.210 0.028 RESID 12 (H): 2.730 ----- ----- 2.720 1.379 0.580 RESID 13 (Q): 2.144 ----- -0.937 -0.524 1.227 -0.309 RESID 14 (A): -1.761 ----- 0.506 -0.533 -1.642 -0.261 RESID 15 (I): 0.589 ----- -0.888 -0.083 -1.286 -0.301 RESID 16 (S): -1.059 ----- 0.251 -1.097 0.180 -0.168 RESID 17 (P): ----- ----- 0.532 -0.454 -0.807 ----- RESID 18 (R): -0.461 ----- 0.636 -0.255 -0.249 -0.760 RESID 19 (T): 1.662 ----- -0.657 -1.129 -0.652 0.289 RESID 20 (L): -1.744 ----- 0.246 -0.503 -1.390 -0.554 RESID 21 (N): -1.320 ----- -0.129 -0.283 -0.501 0.168 RESID 22 (A): -0.895 ----- ----- -0.770 -0.731 -0.253 RESID 23 (W): ----- ----- -2.087 -1.828 -0.667 ----- RESID 24 (V): -1.479 ----- 0.773 1.383 -0.615 0.047 RESID 25 (K): -2.646 ----- 0.012 -0.935 -1.566 0.124 RESID 26 (V): ----- ----- -0.574 -1.118 ----- ----- RESID 27 (V): 1.372 ----- 0.924 -0.834 -0.877 -0.172 RESID 28 (E): 1.468 ----- -0.718 -0.475 -0.443 0.624 RESID 29 (E): -2.356 ----- -0.135 0.075 -0.203 -0.030 RESID 30 (K): -4.150 ----- 0.738 1.034 1.082 0.034 RESID 31 (A): 0.369 ----- -2.649 -1.770 -1.856 0.523 RESID 32 (F): -3.025 ----- 0.126 1.590 -1.462 -0.865 RESID 33 (S): -2.889 ----- -1.286 0.290 -1.471 -0.470 RESID 34 (P): ----- ----- 0.558 0.611 -0.844 ----- RESID 35 (E): -1.475 ----- -1.317 -0.494 -0.138 0.683 RESID 36 (V): -2.685 ----- -0.938 -1.466 -0.997 0.218 RESID 37 (I): -0.875 ----- 0.412 0.170 -1.524 -0.092 RESID 38 (P): ----- ----- 1.143 -0.974 -1.941 ----- RESID 39 (M): -0.178 ----- -1.006 0.139 -0.622 -0.502 RESID 40 (F): 0.025 ----- 1.664 -0.162 -1.178 -0.216 RESID 41 (S): -0.729 ----- -0.451 0.693 ----- 0.236 RESID 42 (A): -1.590 ----- 0.238 -0.177 -1.399 0.208 RESID 44 (S): -0.840 ----- 1.337 -0.807 -0.152 -0.254 RESID 45 (E): 3.602 ----- 1.174 -0.115 -1.603 0.031 RESID 46 (G): 4.048 ----- 0.270 0.432 ----- 0.756 RESID 47 (A): -4.308 ----- 1.208 0.711 -0.047 -0.030 RESID 48 (T): -6.364 ----- 0.109 -0.144 0.257 0.663 RESID 49 (P): ----- ----- -1.558 0.479 -1.829 ----- RESID 50 (Q): -0.861 ----- 1.115 0.679 0.031 0.379 RESID 51 (D): 0.298 ----- -0.837 -0.047 0.198 0.288 RESID 52 (L): 0.566 ----- 0.121 -0.411 -2.255 -0.263 RESID 53 (N): 0.755 ----- 0.699 -0.583 -2.201 0.205 RESID 54 (T): 2.128 ----- 0.543 -0.120 -1.034 0.297 RESID 55 (M): 1.068 ----- 0.596 1.889 0.311 0.011 RESID 56 (L): 1.182 ----- -0.626 0.239 -1.219 0.478 RESID 57 (N): -1.310 ----- -0.772 -1.187 -0.857 -0.234 RESID 58 (T): -3.679 ----- -0.814 -2.135 -0.309 -0.296 RESID 59 (V): 4.862 ----- -0.555 2.082 -0.460 -0.296 RESID 60 (G): 2.284 ----- -0.747 -2.397 ----- 0.706 RESID 61 (G): 1.043 ----- -1.417 -0.918 ----- -0.055 RESID 62 (H): -3.826 ----- ----- -0.240 0.422 0.632 RESID 63 (Q): -4.224 ----- 1.630 0.707 -1.170 0.309 RESID 64 (A): -1.477 ----- 1.335 -0.244 -1.060 0.063 RESID 65 (A): 0.533 ----- -0.057 -0.476 -0.928 -0.349 RESID 66 (M): -3.077 ----- 1.353 -2.833 -2.923 -0.216 RESID 67 (Q): 0.990 ----- -0.081 -0.747 -1.784 0.012 RESID 68 (M): 1.431 ----- 0.706 0.870 -0.277 -0.157 RESID 69 (L): 3.227 ----- -0.483 0.491 -0.454 -0.202 RESID 70 (K): -0.892 ----- 0.197 -0.976 -1.508 -0.085 RESID 71 (E): 1.129 ----- 0.143 -0.274 -1.157 0.210 RESID 72 (T): 0.847 ----- -0.383 -0.110 -0.313 0.040 RESID 73 (I): 0.775 ----- -0.626 0.373 -0.901 -0.269 RESID 74 (N): -0.774 ----- 1.114 -0.940 -1.411 -0.344 RESID 75 (E): 2.000 ----- 0.637 -0.322 -0.900 0.051 RESID 76 (E): 1.591 ----- 0.860 -0.679 -2.292 -0.037 RESID 77 (A): 3.025 ----- -0.686 -0.417 -1.331 0.316 RESID 78 (A): -0.790 ----- 2.153 -0.777 -1.424 -0.245 RESID 79 (E): 1.748 ----- 0.131 -0.743 -1.704 0.103 RESID 80 (W): -0.363 ----- 1.483 0.749 -0.798 -0.278 RESID 81 (D): 1.107 ----- 0.133 0.222 -1.482 0.036 RESID 82 (R): 2.502 ----- -0.305 0.168 -0.668 0.364 RESID 83 (L): -0.231 ----- -0.473 -1.704 -0.871 -0.217 RESID 84 (H): 1.972 ----- ----- -0.012 -2.166 -0.262 RESID 85 (P): ----- ----- 0.515 0.203 -1.348 ----- RESID 86 (V): -2.166 ----- 0.804 -1.475 -0.334 -0.152 RESID 87 (H): -0.216 ----- ----- 0.415 -1.329 0.266 RESID 88 (A): -0.974 ----- -0.380 -0.743 -1.147 -0.034 RESID 89 (G): 0.653 ----- -1.774 -0.347 ----- -0.216 RESID 90 (P): ----- ----- 0.967 0.095 -1.080 ----- RESID 91 (I): 0.089 ----- -0.329 -0.037 -0.193 0.039 RESID 92 (A): 0.198 ----- -1.902 -0.863 -1.454 -0.104 RESID 93 (P): ----- ----- 0.992 -0.898 -1.248 ----- RESID 94 (G): 8.587 ----- 0.301 -0.058 ----- 0.464 RESID 95 (Q): 1.553 ----- 0.049 -0.007 -2.263 -0.109 RESID 96 (M): 1.229 ----- 0.685 0.318 -1.368 0.022 RESID 97 (R): -1.842 ----- -0.819 -1.534 -1.542 0.188 RESID 98 (E): -0.281 ----- -1.110 -1.392 -0.928 -0.184 RESID 99 (P): ----- ----- 1.214 0.272 ----- ----- RESID 100 (R): 0.819 ----- 0.245 -2.096 -3.019 1.096 RESID 101 (G): 8.444 ----- 0.038 0.508 ----- 2.305 RESID 102 (S): -0.495 ----- 1.028 -0.828 -0.928 0.778 RESID 103 (D): -0.415 ----- 1.691 -0.662 0.240 -0.030 RESID 104 (I): 7.085 ----- -3.787 1.311 -1.696 -0.069 RESID 105 (A): -5.690 ----- -0.321 -1.522 -1.543 -0.638 RESID 106 (G): -4.217 ----- -1.653 -0.909 ----- -0.445 RESID 107 (T): -1.869 ----- 1.190 -1.677 -0.720 0.327 RESID 108 (T): -5.283 ----- -0.829 -0.990 -1.005 -0.549 RESID 109 (S): -4.602 ----- 0.607 -3.040 0.795 -0.734 RESID 110 (T): -1.706 ----- 0.343 -1.464 0.544 0.360 RESID 111 (L): -0.143 ----- -0.064 -1.073 -1.214 0.212 RESID 112 (Q): -0.590 ----- 0.902 -0.041 -0.895 -0.633 RESID 113 (E): 1.475 ----- -1.268 -0.949 -0.766 -0.069 RESID 114 (Q): -1.188 ----- -0.410 0.110 -2.000 -0.236 RESID 115 (I): -1.600 ----- 1.391 0.195 -0.455 -0.077 RESID 116 (G): 3.073 ----- 0.453 -0.051 ----- -0.032 RESID 117 (W): 0.776 ----- 0.742 2.814 -2.637 0.366 RESID 118 (M): -1.295 ----- -0.132 1.473 1.445 0.154 RESID 119 (T): -6.819 ----- -0.690 -1.052 0.047 0.019 RESID 120 (H): 2.371 ----- ----- -0.106 -2.998 -0.560 RESID 121 (N): -0.677 ----- -1.295 -2.449 0.621 -0.550 RESID 123 (P): ----- ----- 1.211 0.511 -0.450 ----- RESID 124 (I): 0.693 ----- 1.554 0.561 -1.132 -0.390 RESID 125 (P): ----- ----- -0.611 0.426 -2.041 ----- RESID 126 (V): -2.594 ----- -0.540 -0.567 -0.965 0.851 RESID 127 (G): -1.778 ----- -0.925 -0.545 ----- -0.776 RESID 128 (E): -0.225 ----- 0.771 -1.381 -0.981 0.025 RESID 129 (I): 1.578 ----- -1.364 1.500 0.596 -0.050 RESID 130 (Y): -2.924 ----- 0.908 -5.091 -1.953 -0.538 RESID 131 (K): -2.486 ----- -1.172 0.243 -1.076 0.104 RESID 132 (R): -0.750 ----- 0.194 0.129 -1.288 -0.399 RESID 133 (W): 2.659 ----- -0.531 -1.018 0.179 0.247 RESID 134 (I): -0.368 ----- -0.079 -0.837 -0.581 0.434 RESID 135 (I): 1.340 ----- 0.386 0.197 -1.073 0.609 RESID 136 (L): 2.645 ----- 1.404 -0.417 -0.859 -0.066 RESID 137 (G): 0.992 ----- -0.722 0.019 ----- 0.021 RESID 138 (L): -0.289 ----- 0.385 0.524 0.026 1.046 RESID 139 (N): -0.130 ----- 0.109 0.087 0.355 0.268 RESID 140 (K): -0.854 ----- -0.144 0.152 -0.768 -0.041 RESID 141 (I): 0.811 ----- 0.400 -0.576 -0.768 -0.056 RESID 142 (V): -0.216 ----- 1.205 -0.682 -0.405 0.049 RESID 143 (R): -0.979 ----- 0.374 -0.525 -0.800 -0.524 RESID 144 (M): 1.146 ----- -1.087 0.101 -0.507 0.200 RESID 145 (Y): 0.402 ----- -1.185 -2.059 -0.779 0.067 RESID 146 (S): 6.443 ----- ----- 0.895 -0.979 0.071 RESID 147 (P): ----- ----- 1.043 -0.975 -1.179 ----- RESID 148 (T): 6.065 ----- -0.097 2.172 -2.574 0.695 RESID 149 (S): -0.643 ----- 0.412 -2.247 0.362 -0.598 RESID 150 (I): -0.292 ----- -1.122 -1.324 -0.465 0.361 RESID 151 (L): 0.503 ----- -0.187 -0.969 -1.241 -0.552 RESID 152 (D): 0.002 ----- 0.119 0.202 -0.057 -0.164 RESID 153 (I): -0.965 ----- -0.954 -1.453 -1.714 -0.036 RESID 154 (R): -2.349 ----- 0.708 -0.042 -1.048 0.293 RESID 155 (Q): 1.605 ----- 0.870 -0.811 -2.684 -0.020 RESID 156 (G): 3.355 ----- -1.385 1.250 ----- 0.765 RESID 157 (P): ----- ----- 0.103 0.567 -2.219 ----- RESID 158 (K): 0.032 ----- -0.144 -1.276 -1.185 0.312 RESID 159 (E): 3.305 ----- -0.152 -0.529 0.689 -0.622 RESID 160 (P): ----- ----- 0.591 -0.232 -0.576 ----- RESID 161 (F): 3.820 ----- -0.304 0.752 -1.349 0.285 RESID 162 (R): -1.061 ----- -0.041 0.288 -0.055 0.660 RESID 163 (D): -1.297 ----- 0.605 0.022 -1.486 -0.845 RESID 164 (Y): 2.918 ----- -1.806 -1.867 -0.889 -0.083 RESID 165 (V): 1.482 ----- -0.062 -0.922 -0.537 0.182 RESID 166 (D): -1.740 ----- 0.073 -0.165 0.311 -0.353 RESID 167 (R): -0.952 ----- 0.700 0.914 0.084 -0.127 RESID 168 (F): 4.277 ----- 0.156 -0.458 -0.389 0.428 RESID 169 (Y): -3.380 ----- 1.409 0.626 -2.065 -0.240 RESID 170 (K): 1.590 ----- 0.448 -0.551 -0.887 -0.218 RESID 171 (T): 0.332 ----- -0.592 -0.232 -0.953 -0.284 RESID 172 (L): 1.033 ----- -0.068 -0.413 -0.619 -0.135 RESID 173 (R): -2.218 ----- -0.045 -0.468 -0.664 -0.080 RESID 174 (A): 1.852 ----- 1.492 0.927 -1.268 0.135 RESID 175 (E): -1.095 ----- ----- 1.532 -1.474 0.541 RESID 176 (Q): ----- ----- 1.626 1.135 0.460 ----- RESID 177 (A): -2.066 ----- 1.945 1.429 -2.679 0.388 RESID 178 (S): -0.236 ----- -1.721 0.547 -0.972 -0.282 RESID 179 (Q): -1.240 ----- ----- -2.222 0.058 -0.445 RESID 182 (K): ----- ----- -1.847 ----- ----- ----- RESID 183 (N): 0.440 ----- -1.855 -3.228 -0.201 0.001 RESID 184 (A): 1.336 ----- -0.863 -1.608 -0.302 0.446 RESID 185 (A): 1.046 ----- -0.392 -2.411 -0.928 0.312 RESID 186 (T): 1.443 ----- -0.804 -2.217 -0.421 0.060 RESID 187 (E): 2.198 ----- 0.394 0.427 -1.507 0.272 RESID 188 (T): 0.088 ----- 0.800 1.090 -1.938 -0.412 RESID 189 (L): -0.985 ----- -1.630 -1.149 -0.140 -0.233 RESID 190 (L): -0.889 ----- 2.344 -0.793 -0.565 -0.170 RESID 191 (V): 1.659 ----- -1.298 -0.332 -0.780 -0.088 RESID 192 (Q): -2.256 ----- 0.544 -0.657 -0.948 -0.610 RESID 193 (N): 0.682 ----- 0.914 -0.566 -1.570 -0.637 RESID 194 (A): 2.241 ----- -0.422 -0.697 -1.754 -0.314 RESID 195 (N): 1.933 ----- -2.318 -0.740 -2.424 0.738 RESID 196 (P): ----- ----- 0.818 0.051 -0.588 ----- RESID 197 (D): -0.923 ----- 0.490 0.301 -0.052 -0.992 RESID 198 (C): -2.939 ----- 0.464 1.369 -1.228 -0.651 RESID 199 (K): 1.212 ----- -0.340 0.889 -0.941 0.854 RESID 200 (T): 0.663 ----- -0.128 0.441 -0.122 -0.192 RESID 201 (I): 0.992 ----- 0.117 -0.005 -0.590 -0.345 RESID 202 (L): -1.203 ----- 1.707 -0.624 -0.452 -0.084 RESID 203 (K): 0.759 ----- 1.249 0.338 -1.838 -0.067 RESID 204 (A): -0.813 ----- 1.245 1.201 -1.834 -0.323 RESID 205 (L): -2.368 ----- 0.868 1.107 -1.694 0.128 RESID 206 (G): -2.997 ----- -3.038 -0.564 ----- -0.981 RESID 207 (P): ----- ----- 0.499 -0.900 -1.157 ----- RESID 208 (G): 3.001 ----- 0.978 0.468 ----- 0.370 RESID 209 (A): -1.778 ----- 0.290 -0.341 -0.876 -0.740 RESID 210 (T): -0.167 ----- -0.030 -1.012 0.301 0.778 RESID 211 (L): -1.797 ----- 0.596 -0.762 -1.641 0.091 RESID 212 (E): -0.817 ----- 0.838 0.061 -1.149 -0.343 RESID 213 (E): 1.644 ----- 1.013 -0.283 -0.908 0.098 RESID 214 (M): 1.269 ----- -0.910 0.024 -0.484 0.006 RESID 215 (M): -1.986 ----- 1.581 0.209 -0.256 0.256 RESID 216 (T): 1.632 ----- -0.472 -0.481 -0.295 0.270 RESID 217 (A): -1.252 ----- 1.103 -0.083 -0.457 -0.217 RESID 218 (C): -4.969 ----- 1.645 1.521 -0.633 -0.363 RESID 219 (Q): 1.105 ----- 0.208 0.591 -1.247 0.044 RESID 220 (G): -3.782 ----- 0.523 -0.502 ----- -0.141 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 196 Average Difference: -0.021 +/- 2.428 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 206 Average Difference: -0.057 +/- 1.003 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 214 Average Difference: 0.295 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.251 ppm Count: 196 Average Difference: 0.909 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 196 Average Difference: 0.003 +/- 0.432 ppm ############################################################################ For conformer 100: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.791 121.791 116.982 4.809 RESID 2 (I): C 175.063 175.063 174.660 0.403 RESID 2 (I): CA 60.065 60.065 59.731 0.334 RESID 2 (I): CB 36.867 36.867 41.209 -4.342 RESID 2 (I): H 8.831 8.831 7.981 0.851 RESID 3 (V): N 123.354 123.354 123.757 -0.403 RESID 3 (V): C 173.617 173.617 173.906 -0.289 RESID 3 (V): CA 58.823 58.823 60.646 -1.823 RESID 3 (V): CB 34.329 34.329 36.485 -2.156 RESID 3 (V): H 8.860 8.860 8.968 -0.108 RESID 4 (Q): N 122.481 122.481 121.771 0.710 RESID 4 (Q): C 176.888 176.888 175.868 1.020 RESID 4 (Q): CA 54.550 54.550 54.429 0.121 RESID 4 (Q): CB 29.830 29.830 30.628 -0.798 RESID 4 (Q): H 8.296 8.296 8.556 -0.260 RESID 5 (N): N 124.947 124.947 123.948 0.999 RESID 5 (N): C 177.119 177.119 177.111 0.008 RESID 5 (N): CA 50.735 50.735 54.172 -3.437 RESID 5 (N): CB 38.044 38.044 38.981 -0.938 RESID 5 (N): H 8.826 8.826 8.790 0.036 RESID 6 (L): N 119.183 119.183 122.083 -2.900 RESID 6 (L): C 178.117 178.117 176.775 1.342 RESID 6 (L): CA 56.988 56.988 57.224 -0.236 RESID 6 (L): CB 40.486 40.486 41.921 -1.435 RESID 6 (L): H 8.105 8.105 8.572 -0.467 RESID 7 (Q): N 116.388 116.388 117.965 -1.577 RESID 7 (Q): C 176.227 176.227 176.303 -0.076 RESID 7 (Q): CA 55.791 55.791 55.559 0.232 RESID 7 (Q): CB 27.704 27.704 28.244 -0.540 RESID 7 (Q): H 7.501 7.501 7.958 -0.457 RESID 8 (G): N 108.183 108.183 107.552 0.631 RESID 8 (G): C 174.173 174.173 173.930 0.243 RESID 8 (G): CA 45.064 45.064 45.129 -0.065 RESID 8 (G): H 8.026 8.026 7.561 0.465 RESID 9 (Q): N 120.487 120.487 119.452 1.035 RESID 9 (Q): C 175.131 175.131 175.466 -0.335 RESID 9 (Q): CA 53.886 53.886 55.091 -1.205 RESID 9 (Q): CB 28.735 28.735 29.409 -0.674 RESID 9 (Q): H 7.851 7.851 8.036 -0.185 RESID 10 (M): N 121.210 121.210 122.751 -1.541 RESID 10 (M): C 175.932 175.932 175.987 -0.055 RESID 10 (M): CA 53.785 53.785 54.491 -0.706 RESID 10 (M): CB 30.347 30.347 31.058 -0.711 RESID 10 (M): H 8.400 8.400 8.617 -0.217 RESID 11 (V): N 120.416 120.416 124.049 -3.633 RESID 11 (V): C 174.205 174.205 174.252 -0.047 RESID 11 (V): CA 59.235 59.235 58.952 0.283 RESID 11 (V): CB 34.596 34.596 36.228 -1.632 RESID 11 (V): H 9.040 9.040 8.993 0.047 RESID 12 (H): N 121.909 121.909 123.180 -1.271 RESID 12 (H): CA 56.870 56.870 56.112 0.758 RESID 12 (H): CB 31.668 31.668 30.741 0.927 RESID 12 (H): H 8.642 8.642 8.503 0.139 RESID 13 (Q): N 126.082 126.082 126.974 -0.892 RESID 13 (Q): C 173.720 173.720 173.730 -0.010 RESID 13 (Q): CA 53.626 53.626 54.070 -0.444 RESID 13 (Q): CB 31.475 31.475 30.873 0.602 RESID 13 (Q): H 7.896 7.896 7.734 0.162 RESID 14 (A): N 125.781 125.781 128.715 -2.934 RESID 14 (A): C 178.131 178.131 178.013 0.118 RESID 14 (A): CA 51.739 51.739 52.280 -0.541 RESID 14 (A): CB 18.009 18.009 19.592 -1.583 RESID 14 (A): H 8.247 8.247 8.346 -0.099 RESID 15 (I): N 121.877 121.877 122.230 -0.353 RESID 15 (I): C 174.650 174.650 176.507 -1.857 RESID 15 (I): CA 61.603 61.603 61.847 -0.244 RESID 15 (I): CB 37.613 37.613 38.288 -0.675 RESID 15 (I): H 8.202 8.202 8.465 -0.263 RESID 16 (S): N 123.697 123.697 122.495 1.202 RESID 16 (S): C 174.298 174.298 174.305 -0.007 RESID 16 (S): CA 55.836 55.836 56.710 -0.874 RESID 16 (S): CB 63.057 63.057 64.241 -1.184 RESID 16 (S): H 8.384 8.384 8.407 -0.023 RESID 17 (P): C 178.827 178.827 178.209 0.618 RESID 17 (P): CA 64.869 64.869 65.252 -0.383 RESID 17 (P): CB 31.142 31.142 31.857 -0.715 RESID 18 (R): N 116.504 116.504 116.542 -0.038 RESID 18 (R): C 179.351 179.351 178.671 0.680 RESID 18 (R): CA 58.833 58.833 59.037 -0.204 RESID 18 (R): CB 28.926 28.926 29.524 -0.598 RESID 18 (R): H 7.897 7.897 7.645 0.252 RESID 19 (T): N 119.908 119.908 118.784 1.124 RESID 19 (T): C 175.817 175.817 176.563 -0.746 RESID 19 (T): CA 65.762 65.762 66.882 -1.120 RESID 19 (T): CB 67.762 67.762 68.474 -0.712 RESID 19 (T): H 7.618 7.618 7.390 0.228 RESID 20 (L): N 121.346 121.346 121.303 0.043 RESID 20 (L): C 178.591 178.591 178.876 -0.285 RESID 20 (L): CA 57.830 57.830 58.602 -0.772 RESID 20 (L): CB 40.426 40.426 41.696 -1.270 RESID 20 (L): H 7.956 7.956 8.415 -0.459 RESID 21 (N): N 116.331 116.331 117.607 -1.276 RESID 21 (N): C 177.526 177.526 177.637 -0.111 RESID 21 (N): CA 55.679 55.679 56.600 -0.921 RESID 21 (N): CB 37.657 37.657 38.207 -0.550 RESID 21 (N): H 8.517 8.517 8.339 0.178 RESID 22 (A): N 122.526 122.526 123.745 -1.219 RESID 22 (A): CA 54.428 54.428 55.119 -0.691 RESID 22 (A): CB 17.409 17.409 18.130 -0.721 RESID 22 (A): H 7.702 7.702 8.044 -0.342 RESID 23 (W): C 175.906 175.906 178.115 -2.209 RESID 23 (W): CA 58.122 58.122 60.216 -2.094 RESID 23 (W): CB 29.341 29.341 29.886 -0.545 RESID 24 (V): N 118.480 118.480 118.436 0.044 RESID 24 (V): C 178.306 178.306 177.894 0.412 RESID 24 (V): CA 66.097 66.097 66.087 0.010 RESID 24 (V): CB 30.675 30.675 31.230 -0.555 RESID 24 (V): H 8.221 8.221 8.139 0.082 RESID 25 (K): N 118.035 118.035 121.495 -3.460 RESID 25 (K): C 178.704 178.704 178.662 0.042 RESID 25 (K): CA 58.386 58.386 59.426 -1.040 RESID 25 (K): CB 30.792 30.792 32.329 -1.537 RESID 25 (K): H 7.698 7.698 7.526 0.172 RESID 26 (V): C 177.469 177.469 177.838 -0.369 RESID 26 (V): CA 65.601 65.601 66.793 -1.192 RESID 27 (V): N 120.533 120.533 118.899 1.634 RESID 27 (V): C 179.017 179.017 177.792 1.225 RESID 27 (V): CA 65.302 65.302 66.160 -0.858 RESID 27 (V): CB 29.846 29.846 30.776 -0.930 RESID 27 (V): H 7.246 7.246 7.402 -0.156 RESID 28 (E): N 119.999 119.999 119.000 0.999 RESID 28 (E): C 178.548 178.548 179.203 -0.655 RESID 28 (E): CA 58.829 58.829 59.348 -0.519 RESID 28 (E): CB 28.996 28.996 29.552 -0.556 RESID 28 (E): H 8.163 8.163 7.574 0.589 RESID 29 (E): N 116.358 116.358 118.520 -2.162 RESID 29 (E): C 178.425 178.425 178.808 -0.383 RESID 29 (E): CA 58.042 58.042 58.129 -0.087 RESID 29 (E): CB 29.953 29.953 30.311 -0.358 RESID 29 (E): H 8.002 8.002 8.047 -0.045 RESID 30 (K): N 115.943 115.943 120.070 -4.127 RESID 30 (K): C 176.723 176.723 175.781 0.942 RESID 30 (K): CA 54.979 54.979 54.081 0.898 RESID 30 (K): CB 31.428 31.428 29.893 1.535 RESID 30 (K): H 8.310 8.310 8.330 -0.020 RESID 31 (A): N 123.665 123.665 123.649 0.016 RESID 31 (A): C 174.015 174.015 177.163 -3.148 RESID 31 (A): CA 52.642 52.642 54.769 -2.127 RESID 31 (A): CB 16.588 16.588 18.456 -1.868 RESID 31 (A): H 7.781 7.781 7.411 0.370 RESID 32 (F): N 113.862 113.862 113.983 -0.121 RESID 32 (F): C 174.661 174.661 174.232 0.429 RESID 32 (F): CA 57.609 57.609 54.822 2.787 RESID 32 (F): CB 36.578 36.578 38.162 -1.584 RESID 32 (F): H 7.179 7.179 7.510 -0.331 RESID 33 (S): N 114.864 114.864 120.054 -5.190 RESID 33 (S): C 173.330 173.330 174.483 -1.153 RESID 33 (S): CA 56.575 56.575 56.890 -0.315 RESID 33 (S): CB 62.710 62.710 62.467 0.243 RESID 33 (S): H 7.105 7.105 7.462 -0.357 RESID 34 (P): C 178.587 178.587 178.392 0.195 RESID 34 (P): CA 65.758 65.758 65.415 0.344 RESID 34 (P): CB 30.853 30.853 31.854 -1.001 RESID 35 (E): N 116.240 116.240 115.734 0.506 RESID 35 (E): C 177.344 177.344 178.515 -1.171 RESID 35 (E): CA 58.325 58.325 58.982 -0.657 RESID 35 (E): CB 28.896 28.896 28.605 0.291 RESID 35 (E): H 8.506 8.506 8.761 -0.255 RESID 36 (V): N 117.206 117.206 119.749 -2.543 RESID 36 (V): C 176.812 176.812 177.982 -1.170 RESID 36 (V): CA 64.643 64.643 66.168 -1.525 RESID 36 (V): CB 30.708 30.708 31.259 -0.550 RESID 36 (V): H 8.179 8.179 8.021 0.158 RESID 37 (I): N 119.576 119.576 120.521 -0.945 RESID 37 (I): C 175.364 175.364 174.965 0.399 RESID 37 (I): CA 67.294 67.294 67.273 0.021 RESID 37 (I): CB 34.031 34.031 35.465 -1.434 RESID 37 (I): H 7.438 7.438 7.528 -0.090 RESID 38 (P): C 180.208 180.208 178.865 1.343 RESID 38 (P): CA 64.991 64.991 66.040 -1.049 RESID 38 (P): CB 29.647 29.647 31.408 -1.761 RESID 39 (M): N 116.413 116.413 117.180 -0.767 RESID 39 (M): C 177.328 177.328 178.427 -1.099 RESID 39 (M): CA 57.774 57.774 57.737 0.037 RESID 39 (M): CB 31.107 31.107 31.839 -0.732 RESID 39 (M): H 7.024 7.024 7.615 -0.591 RESID 40 (F): N 120.989 120.989 121.115 -0.126 RESID 40 (F): C 178.739 178.739 177.286 1.453 RESID 40 (F): CA 61.458 61.458 61.681 -0.223 RESID 40 (F): CB 37.571 37.571 38.823 -1.252 RESID 40 (F): H 8.736 8.736 8.882 -0.146 RESID 41 (S): N 114.834 114.834 114.607 0.227 RESID 41 (S): C 175.784 175.784 175.437 0.347 RESID 41 (S): CA 61.979 61.979 60.847 1.132 RESID 41 (S): H 8.329 8.329 8.010 0.319 RESID 42 (A): N 122.458 122.458 122.753 -0.295 RESID 42 (A): C 180.324 180.324 180.204 0.120 RESID 42 (A): CA 54.372 54.372 54.659 -0.287 RESID 42 (A): CB 17.418 17.418 18.876 -1.458 RESID 42 (A): H 7.710 7.710 7.438 0.272 RESID 44 (S): N 109.668 109.668 109.434 0.234 RESID 44 (S): C 174.789 174.789 174.241 0.548 RESID 44 (S): CA 57.032 57.032 57.087 -0.055 RESID 44 (S): CB 62.801 62.801 63.079 -0.278 RESID 44 (S): H 7.079 7.079 7.279 -0.200 RESID 45 (E): N 125.622 125.622 123.681 1.941 RESID 45 (E): C 178.227 178.227 177.667 0.560 RESID 45 (E): CA 57.752 57.752 57.549 0.203 RESID 45 (E): CB 28.288 28.288 29.534 -1.246 RESID 45 (E): H 7.015 7.015 7.192 -0.177 RESID 46 (G): N 115.828 115.828 112.307 3.521 RESID 46 (G): C 174.318 174.318 173.756 0.562 RESID 46 (G): CA 45.438 45.438 45.262 0.176 RESID 46 (G): H 9.212 9.212 8.578 0.634 RESID 47 (A): N 120.284 120.284 124.900 -4.616 RESID 47 (A): C 178.457 178.457 177.249 1.208 RESID 47 (A): CA 52.699 52.699 52.039 0.659 RESID 47 (A): CB 19.291 19.291 19.462 -0.171 RESID 47 (A): H 7.416 7.416 7.506 -0.090 RESID 48 (T): N 109.449 109.449 116.116 -6.667 RESID 48 (T): C 174.625 174.625 174.731 -0.106 RESID 48 (T): CA 59.499 59.499 60.187 -0.688 RESID 48 (T): CB 68.913 68.913 68.367 0.546 RESID 48 (T): H 8.718 8.718 8.090 0.628 RESID 49 (P): C 176.943 176.943 178.494 -1.551 RESID 49 (P): CA 66.751 66.751 66.324 0.427 RESID 49 (P): CB 29.736 29.736 31.672 -1.936 RESID 50 (Q): N 116.424 116.424 117.261 -0.837 RESID 50 (Q): C 178.919 178.919 178.010 0.909 RESID 50 (Q): CA 59.693 59.693 59.015 0.678 RESID 50 (Q): CB 28.084 28.084 28.016 0.068 RESID 50 (Q): H 8.342 8.342 8.300 0.042 RESID 51 (D): N 120.826 120.826 120.758 0.068 RESID 51 (D): C 178.224 178.224 179.035 -0.811 RESID 51 (D): CA 57.228 57.228 57.342 -0.114 RESID 51 (D): CB 40.617 40.617 40.476 0.141 RESID 51 (D): H 7.919 7.919 7.728 0.191 RESID 52 (L): N 120.317 120.317 119.894 0.423 RESID 52 (L): C 178.982 178.982 179.030 -0.048 RESID 52 (L): CA 57.690 57.690 58.051 -0.361 RESID 52 (L): CB 39.442 39.442 41.730 -2.288 RESID 52 (L): H 8.039 8.039 8.314 -0.275 RESID 53 (N): N 118.163 118.163 117.449 0.714 RESID 53 (N): C 178.149 178.149 177.633 0.516 RESID 53 (N): CA 56.040 56.040 56.166 -0.126 RESID 53 (N): CB 36.716 36.716 38.482 -1.766 RESID 53 (N): H 8.595 8.595 8.379 0.216 RESID 54 (T): N 120.183 120.183 118.018 2.165 RESID 54 (T): C 177.093 177.093 176.845 0.248 RESID 54 (T): CA 66.747 66.747 66.847 -0.100 RESID 54 (T): CB 67.605 67.605 68.805 -1.200 RESID 54 (T): H 8.362 8.362 8.002 0.360 RESID 55 (M): N 120.374 120.374 120.283 0.091 RESID 55 (M): C 179.477 179.477 179.386 0.091 RESID 55 (M): CA 59.922 59.922 59.545 0.377 RESID 55 (M): CB 32.091 32.091 32.527 -0.436 RESID 55 (M): H 7.905 7.905 7.982 -0.077 RESID 56 (L): N 121.034 121.034 120.984 0.050 RESID 56 (L): C 178.977 178.977 179.094 -0.117 RESID 56 (L): CA 57.690 57.690 58.172 -0.482 RESID 56 (L): CB 40.223 40.223 41.410 -1.187 RESID 56 (L): H 8.525 8.525 8.055 0.470 RESID 57 (N): N 116.447 116.447 117.463 -1.016 RESID 57 (N): C 177.102 177.102 177.355 -0.253 RESID 57 (N): CA 54.773 54.773 56.327 -1.554 RESID 57 (N): CB 37.490 37.490 38.658 -1.168 RESID 57 (N): H 8.375 8.375 8.557 -0.182 RESID 58 (T): N 111.724 111.724 114.994 -3.270 RESID 58 (T): C 174.958 174.958 175.938 -0.980 RESID 58 (T): CA 63.653 63.653 65.285 -1.632 RESID 58 (T): CB 68.986 68.986 69.143 -0.157 RESID 58 (T): H 7.483 7.483 7.832 -0.349 RESID 59 (V): N 120.153 120.153 115.104 5.049 RESID 59 (V): C 175.994 175.994 177.001 -1.007 RESID 59 (V): CA 62.564 62.564 60.524 2.040 RESID 59 (V): CB 30.523 30.523 31.807 -1.284 RESID 59 (V): H 7.307 7.307 7.517 -0.210 RESID 60 (G): N 113.309 113.309 110.668 2.641 RESID 60 (G): C 174.472 174.472 175.315 -0.843 RESID 60 (G): CA 44.892 44.892 47.262 -2.370 RESID 60 (G): H 8.197 8.197 7.563 0.634 RESID 61 (G): N 108.981 108.981 108.470 0.511 RESID 61 (G): C 173.931 173.931 175.381 -1.450 RESID 61 (G): CA 44.938 44.938 46.018 -1.080 RESID 61 (G): H 8.205 8.205 8.392 -0.187 RESID 62 (H): N 119.423 119.423 122.213 -2.790 RESID 62 (H): CA 55.375 55.375 56.025 -0.650 RESID 62 (H): CB 28.338 28.338 27.769 0.569 RESID 62 (H): H 8.249 8.249 7.800 0.449 RESID 63 (Q): N 120.112 120.112 124.928 -4.816 RESID 63 (Q): C 178.619 178.619 177.474 1.145 RESID 63 (Q): CA 60.016 60.016 59.759 0.257 RESID 63 (Q): CB 27.470 27.470 28.965 -1.495 RESID 63 (Q): H 8.312 8.312 7.940 0.372 RESID 64 (A): N 122.070 122.070 121.908 0.162 RESID 64 (A): C 180.645 180.645 179.312 1.333 RESID 64 (A): CA 54.363 54.363 55.023 -0.660 RESID 64 (A): CB 16.830 16.830 18.137 -1.307 RESID 64 (A): H 8.646 8.646 8.402 0.244 RESID 65 (A): N 122.101 122.101 121.764 0.337 RESID 65 (A): C 179.165 179.165 179.238 -0.073 RESID 65 (A): CA 54.323 54.323 54.937 -0.614 RESID 65 (A): CB 17.403 17.403 18.410 -1.006 RESID 65 (A): H 7.938 7.938 8.235 -0.297 RESID 66 (M): N 115.922 115.922 118.939 -3.017 RESID 66 (M): C 179.437 179.437 178.043 1.394 RESID 66 (M): CA 56.210 56.210 59.006 -2.796 RESID 66 (M): CB 29.680 29.680 32.576 -2.896 RESID 66 (M): H 8.328 8.328 8.477 -0.149 RESID 67 (Q): N 120.598 120.598 119.329 1.269 RESID 67 (Q): C 178.374 178.374 178.184 0.190 RESID 67 (Q): CA 58.420 58.420 59.185 -0.765 RESID 67 (Q): CB 26.882 26.882 28.808 -1.926 RESID 67 (Q): H 8.174 8.174 8.228 -0.054 RESID 68 (M): N 119.693 119.693 118.678 1.015 RESID 68 (M): C 179.669 179.669 178.922 0.747 RESID 68 (M): CA 58.406 58.406 57.690 0.716 RESID 68 (M): CB 31.717 31.717 31.862 -0.145 RESID 68 (M): H 7.557 7.557 7.725 -0.168 RESID 69 (L): N 123.248 123.248 120.032 3.216 RESID 69 (L): C 178.454 178.454 178.929 -0.475 RESID 69 (L): CA 58.521 58.521 58.008 0.513 RESID 69 (L): CB 40.712 40.712 41.141 -0.429 RESID 69 (L): H 8.287 8.287 8.470 -0.183 RESID 70 (K): N 119.528 119.528 120.202 -0.674 RESID 70 (K): C 178.891 178.891 178.739 0.152 RESID 70 (K): CA 59.369 59.369 60.222 -0.853 RESID 70 (K): CB 30.800 30.800 32.257 -1.457 RESID 70 (K): H 8.306 8.306 8.349 -0.043 RESID 71 (E): N 119.059 119.059 117.751 1.308 RESID 71 (E): C 179.464 179.464 179.346 0.118 RESID 71 (E): CA 59.103 59.103 59.166 -0.062 RESID 71 (E): CB 28.395 28.395 29.196 -0.801 RESID 71 (E): H 8.163 8.163 7.926 0.237 RESID 72 (T): N 117.976 117.976 117.609 0.367 RESID 72 (T): C 175.916 175.916 176.443 -0.527 RESID 72 (T): CA 66.907 66.907 67.302 -0.395 RESID 72 (T): CB 68.163 68.163 68.740 -0.577 RESID 72 (T): H 7.794 7.794 7.718 0.076 RESID 73 (I): N 122.293 122.293 121.402 0.891 RESID 73 (I): C 176.844 176.844 177.599 -0.755 RESID 73 (I): CA 65.347 65.347 66.063 -0.716 RESID 73 (I): CB 37.020 37.020 37.899 -0.879 RESID 73 (I): H 8.260 8.260 8.511 -0.251 RESID 74 (N): N 116.956 116.956 117.624 -0.668 RESID 74 (N): C 178.642 178.642 177.415 1.227 RESID 74 (N): CA 55.588 55.588 56.540 -0.952 RESID 74 (N): CB 37.023 37.023 38.341 -1.318 RESID 74 (N): H 8.165 8.165 8.522 -0.357 RESID 75 (E): N 122.128 122.128 120.030 2.098 RESID 75 (E): C 179.549 179.549 178.735 0.814 RESID 75 (E): CA 58.896 58.896 59.539 -0.643 RESID 75 (E): CB 28.408 28.408 29.460 -1.052 RESID 75 (E): H 7.915 7.915 7.851 0.064 RESID 76 (E): N 120.857 120.857 118.749 2.108 RESID 76 (E): C 179.419 179.419 178.448 0.971 RESID 76 (E): CA 57.647 57.647 58.330 -0.683 RESID 76 (E): CB 26.078 26.078 28.379 -2.301 RESID 76 (E): H 8.090 8.090 8.095 -0.005 RESID 77 (A): N 124.318 124.318 121.292 3.026 RESID 77 (A): C 178.886 178.886 179.574 -0.688 RESID 77 (A): CA 54.437 54.437 54.870 -0.433 RESID 77 (A): CB 16.640 16.640 17.977 -1.337 RESID 77 (A): H 8.246 8.246 7.937 0.309 RESID 78 (A): N 119.667 119.667 120.160 -0.493 RESID 78 (A): C 181.374 181.374 180.232 1.142 RESID 78 (A): CA 54.261 54.261 54.660 -0.399 RESID 78 (A): CB 16.777 16.777 18.250 -1.473 RESID 78 (A): H 7.439 7.439 7.675 -0.236 RESID 79 (E): N 121.472 121.472 119.457 2.015 RESID 79 (E): C 178.435 178.435 178.335 0.100 RESID 79 (E): CA 58.099 58.099 58.984 -0.885 RESID 79 (E): CB 28.086 28.086 29.348 -1.262 RESID 79 (E): H 7.696 7.696 7.722 -0.026 RESID 80 (W): N 121.572 121.572 122.917 -1.345 RESID 80 (W): C 179.617 179.617 178.003 1.614 RESID 80 (W): CA 61.361 61.361 60.785 0.576 RESID 80 (W): CB 28.839 28.839 29.708 -0.869 RESID 80 (W): H 8.413 8.413 8.860 -0.447 RESID 81 (D): N 120.002 120.002 118.678 1.324 RESID 81 (D): C 178.558 178.558 178.393 0.165 RESID 81 (D): CA 57.136 57.136 56.911 0.225 RESID 81 (D): CB 38.951 38.951 40.385 -1.434 RESID 81 (D): H 8.161 8.161 8.174 -0.013 RESID 82 (R): N 121.010 121.010 118.684 2.326 RESID 82 (R): C 178.218 178.218 178.674 -0.456 RESID 82 (R): CA 58.773 58.773 58.261 0.512 RESID 82 (R): CB 29.605 29.605 30.035 -0.430 RESID 82 (R): H 7.766 7.766 7.399 0.367 RESID 83 (L): N 117.107 117.107 117.665 -0.558 RESID 83 (L): C 176.303 176.303 176.769 -0.466 RESID 83 (L): CA 54.728 54.728 56.465 -1.737 RESID 83 (L): CB 41.570 41.570 42.331 -0.761 RESID 83 (L): H 7.525 7.525 7.698 -0.173 RESID 84 (H): N 117.358 117.358 115.686 1.672 RESID 84 (H): CA 52.667 52.667 52.732 -0.065 RESID 84 (H): CB 26.492 26.492 28.811 -2.319 RESID 84 (H): H 7.603 7.603 7.735 -0.132 RESID 85 (P): C 177.121 177.121 176.669 0.452 RESID 85 (P): CA 62.693 62.693 62.462 0.231 RESID 85 (P): CB 30.970 30.970 32.263 -1.293 RESID 86 (V): N 121.059 121.059 120.022 1.037 RESID 86 (V): C 176.303 176.303 175.365 0.938 RESID 86 (V): CA 61.702 61.702 62.602 -0.900 RESID 86 (V): CB 31.957 31.957 32.205 -0.248 RESID 86 (V): H 8.126 8.126 8.253 -0.127 RESID 87 (H): N 125.415 125.415 125.460 -0.045 RESID 87 (H): CA 55.425 55.425 55.451 -0.026 RESID 87 (H): CB 29.192 29.192 30.785 -1.593 RESID 87 (H): H 8.746 8.746 8.415 0.331 RESID 88 (A): N 127.648 127.648 128.378 -0.730 RESID 88 (A): C 177.480 177.480 177.885 -0.405 RESID 88 (A): CA 51.855 51.855 52.550 -0.695 RESID 88 (A): CB 18.400 18.400 19.490 -1.090 RESID 88 (A): H 8.377 8.377 8.440 -0.063 RESID 89 (G): N 109.302 109.302 109.238 0.064 RESID 89 (G): C 171.236 171.236 172.980 -1.744 RESID 89 (G): CA 43.948 43.948 44.043 -0.095 RESID 89 (G): H 7.929 7.929 8.238 -0.309 RESID 90 (P): C 176.953 176.953 176.328 0.625 RESID 90 (P): CA 62.511 62.511 62.454 0.057 RESID 90 (P): CB 31.228 31.228 32.431 -1.203 RESID 91 (I): N 122.181 122.181 122.089 0.092 RESID 91 (I): C 175.776 175.776 176.129 -0.353 RESID 91 (I): CA 59.711 59.711 59.761 -0.050 RESID 91 (I): CB 37.679 37.679 37.866 -0.187 RESID 91 (I): H 8.239 8.239 8.198 0.041 RESID 92 (A): N 130.746 130.746 130.605 0.141 RESID 92 (A): C 175.049 175.049 176.949 -1.900 RESID 92 (A): CA 50.054 50.054 50.925 -0.871 RESID 92 (A): CB 17.059 17.059 18.502 -1.443 RESID 92 (A): H 8.260 8.260 8.362 -0.102 RESID 93 (P): C 178.165 178.165 177.185 0.980 RESID 93 (P): CA 63.580 63.580 64.454 -0.874 RESID 93 (P): CB 30.598 30.598 31.844 -1.246 RESID 94 (G): N 112.275 112.275 103.682 8.593 RESID 94 (G): C 174.269 174.269 173.951 0.318 RESID 94 (G): CA 44.895 44.895 44.937 -0.042 RESID 94 (G): H 8.610 8.610 8.129 0.481 RESID 95 (Q): N 120.052 120.052 118.566 1.486 RESID 95 (Q): C 175.195 175.195 175.138 0.057 RESID 95 (Q): CA 54.175 54.175 54.380 -0.205 RESID 95 (Q): CB 28.925 28.925 31.498 -2.573 RESID 95 (Q): H 7.785 7.785 7.884 -0.099 RESID 96 (M): N 121.572 121.572 120.276 1.296 RESID 96 (M): C 176.072 176.072 175.443 0.629 RESID 96 (M): CA 54.297 54.297 54.264 0.033 RESID 96 (M): CB 33.491 33.491 35.166 -1.675 RESID 96 (M): H 8.414 8.414 8.402 0.012 RESID 97 (R): N 123.907 123.907 126.815 -2.908 RESID 97 (R): C 174.875 174.875 175.815 -0.940 RESID 97 (R): CA 54.851 54.851 56.547 -1.696 RESID 97 (R): CB 29.102 29.102 31.461 -2.359 RESID 97 (R): H 8.664 8.664 8.582 0.082 RESID 98 (E): N 123.482 123.482 125.074 -1.592 RESID 98 (E): C 174.698 174.698 175.155 -0.457 RESID 98 (E): CA 53.830 53.830 54.869 -1.039 RESID 98 (E): CB 28.870 28.870 29.739 -0.869 RESID 98 (E): H 8.642 8.642 8.735 -0.093 RESID 99 (P): C 177.311 177.311 176.444 0.867 RESID 99 (P): CA 62.255 62.255 62.045 0.210 RESID 100 (R): N 122.208 122.208 120.476 1.732 RESID 100 (R): C 178.541 178.541 178.545 -0.004 RESID 100 (R): CA 52.801 52.801 55.186 -2.385 RESID 100 (R): CB 29.642 29.642 31.775 -2.133 RESID 100 (R): H 9.697 9.697 8.582 1.115 RESID 101 (G): N 117.170 117.170 109.226 7.944 RESID 101 (G): C 176.082 176.082 176.090 -0.008 RESID 101 (G): CA 48.020 48.020 47.388 0.632 RESID 101 (G): H 11.573 11.573 9.207 2.366 RESID 102 (S): N 115.094 115.094 115.560 -0.466 RESID 102 (S): C 176.937 176.937 175.817 1.120 RESID 102 (S): CA 60.434 60.434 61.139 -0.705 RESID 102 (S): CB 61.273 61.273 62.276 -1.003 RESID 102 (S): H 9.196 9.196 8.418 0.778 RESID 103 (D): N 123.328 123.328 123.797 -0.469 RESID 103 (D): C 179.792 179.792 178.077 1.715 RESID 103 (D): CA 56.436 56.436 57.045 -0.609 RESID 103 (D): CB 40.620 40.620 40.388 0.232 RESID 103 (D): H 7.310 7.310 7.354 -0.044 RESID 104 (I): N 126.102 126.102 119.034 7.068 RESID 104 (I): C 172.720 172.720 176.525 -3.805 RESID 104 (I): CA 65.307 65.307 64.020 1.287 RESID 104 (I): CB 35.733 35.733 37.454 -1.721 RESID 104 (I): H 7.372 7.372 7.465 -0.093 RESID 105 (A): N 112.554 112.554 118.249 -5.695 RESID 105 (A): C 177.247 177.247 177.574 -0.327 RESID 105 (A): CA 50.100 50.100 51.634 -1.534 RESID 105 (A): CB 17.583 17.583 19.133 -1.550 RESID 105 (A): H 6.904 6.904 7.558 -0.654 RESID 106 (G): N 102.538 102.538 106.879 -4.341 RESID 106 (G): C 173.806 173.806 175.574 -1.768 RESID 106 (G): CA 44.927 44.927 45.744 -0.817 RESID 106 (G): H 6.898 6.898 7.273 -0.375 RESID 107 (T): N 113.544 113.544 114.899 -1.355 RESID 107 (T): C 177.016 177.016 175.792 1.224 RESID 107 (T): CA 63.516 63.516 64.993 -1.478 RESID 107 (T): CB 68.163 68.163 68.906 -0.743 RESID 107 (T): H 8.163 8.163 7.929 0.234 RESID 108 (T): N 106.573 106.573 111.977 -5.404 RESID 108 (T): C 173.268 173.268 173.976 -0.708 RESID 108 (T): CA 60.605 60.605 61.749 -1.144 RESID 108 (T): CB 68.841 68.841 69.749 -0.908 RESID 108 (T): H 7.075 7.075 7.593 -0.518 RESID 109 (S): N 112.536 112.536 116.143 -3.607 RESID 109 (S): C 174.094 174.094 173.183 0.911 RESID 109 (S): CA 53.701 53.701 57.289 -3.588 RESID 109 (S): CB 65.895 65.895 64.688 1.207 RESID 109 (S): H 7.060 7.060 7.918 -0.858 RESID 110 (T): N 113.004 113.004 116.826 -3.822 RESID 110 (T): C 175.876 175.876 175.447 0.429 RESID 110 (T): CA 59.162 59.162 61.642 -2.480 RESID 110 (T): CB 70.769 70.769 70.221 0.548 RESID 110 (T): H 8.787 8.787 8.329 0.458 RESID 111 (L): N 122.967 122.967 125.723 -2.756 RESID 111 (L): C 178.174 178.174 178.194 -0.020 RESID 111 (L): CA 56.860 56.860 58.175 -1.315 RESID 111 (L): CB 39.984 39.984 41.515 -1.531 RESID 111 (L): H 8.741 8.741 8.600 0.141 RESID 112 (Q): N 116.024 116.024 117.826 -1.802 RESID 112 (Q): C 179.694 179.694 177.919 1.775 RESID 112 (Q): CA 59.104 59.104 59.691 -0.587 RESID 112 (Q): CB 26.831 26.831 27.738 -0.907 RESID 112 (Q): H 8.081 8.081 8.725 -0.644 RESID 113 (E): N 121.141 121.141 118.631 2.510 RESID 113 (E): C 177.759 177.759 179.051 -1.292 RESID 113 (E): CA 58.358 58.358 59.346 -0.988 RESID 113 (E): CB 28.283 28.283 28.667 -0.384 RESID 113 (E): H 7.593 7.593 8.473 -0.880 RESID 114 (Q): N 118.198 118.198 119.584 -1.386 RESID 114 (Q): C 178.242 178.242 178.778 -0.536 RESID 114 (Q): CA 59.583 59.583 59.373 0.210 RESID 114 (Q): CB 26.944 26.944 28.919 -1.974 RESID 114 (Q): H 7.933 7.933 8.201 -0.268 RESID 115 (I): N 118.448 118.448 120.047 -1.599 RESID 115 (I): C 179.560 179.560 178.155 1.405 RESID 115 (I): CA 65.155 65.155 64.966 0.189 RESID 115 (I): CB 37.279 37.279 37.739 -0.460 RESID 115 (I): H 8.568 8.568 8.640 -0.072 RESID 116 (G): N 111.302 111.302 107.983 3.319 RESID 116 (G): C 176.050 176.050 176.771 -0.721 RESID 116 (G): CA 46.771 46.771 46.914 -0.143 RESID 116 (G): H 8.091 8.091 8.214 -0.123 RESID 117 (W): N 121.876 121.876 123.462 -1.586 RESID 117 (W): C 178.942 178.942 178.244 0.698 RESID 117 (W): CA 61.621 61.621 59.696 1.925 RESID 117 (W): CB 26.857 26.857 29.309 -2.453 RESID 117 (W): H 8.199 8.199 8.044 0.155 RESID 118 (M): N 116.528 116.528 117.688 -1.160 RESID 118 (M): C 177.384 177.384 177.270 0.114 RESID 118 (M): CA 59.275 59.275 58.838 0.437 RESID 118 (M): CB 33.959 33.959 33.056 0.902 RESID 118 (M): H 8.442 8.442 8.353 0.089 RESID 119 (T): N 105.036 105.036 109.374 -4.338 RESID 119 (T): C 173.698 173.698 174.460 -0.762 RESID 119 (T): CA 60.667 60.667 61.496 -0.829 RESID 119 (T): CB 69.513 69.513 69.628 -0.115 RESID 119 (T): H 7.840 7.840 7.846 -0.006 RESID 120 (H): N 123.828 123.828 123.735 0.093 RESID 120 (H): CA 56.865 56.865 57.162 -0.297 RESID 120 (H): CB 28.064 28.064 31.159 -3.095 RESID 120 (H): H 7.160 7.160 7.758 -0.598 RESID 121 (N): N 119.862 119.862 120.553 -0.691 RESID 121 (N): C 172.676 172.676 173.951 -1.275 RESID 121 (N): CA 48.832 48.832 51.236 -2.404 RESID 121 (N): CB 39.097 39.097 38.426 0.671 RESID 121 (N): H 7.310 7.310 7.745 -0.435 RESID 123 (P): C 177.534 177.534 176.300 1.234 RESID 123 (P): CA 63.741 63.741 63.256 0.485 RESID 123 (P): CB 31.775 31.775 32.224 -0.449 RESID 124 (I): N 122.925 122.925 122.355 0.570 RESID 124 (I): C 176.283 176.283 174.708 1.575 RESID 124 (I): CA 58.730 58.730 58.057 0.673 RESID 124 (I): CB 37.233 37.233 38.404 -1.171 RESID 124 (I): H 8.174 8.174 8.557 -0.383 RESID 125 (P): C 176.868 176.868 176.960 -0.092 RESID 125 (P): CA 62.385 62.385 62.008 0.377 RESID 125 (P): CB 27.782 27.782 30.044 -2.262 RESID 126 (V): N 116.272 116.272 119.090 -2.818 RESID 126 (V): C 176.584 176.584 177.221 -0.637 RESID 126 (V): CA 65.369 65.369 65.553 -0.184 RESID 126 (V): CB 29.835 29.835 30.665 -0.830 RESID 126 (V): H 8.968 8.968 8.051 0.917 RESID 127 (G): N 106.453 106.453 108.298 -1.845 RESID 127 (G): C 174.703 174.703 175.633 -0.930 RESID 127 (G): CA 46.759 46.759 47.252 -0.493 RESID 127 (G): H 7.649 7.649 8.360 -0.711 RESID 128 (E): N 121.659 121.659 122.048 -0.389 RESID 128 (E): C 179.564 179.564 178.791 0.773 RESID 128 (E): CA 57.803 57.803 58.972 -1.169 RESID 128 (E): CB 28.427 28.427 29.482 -1.055 RESID 128 (E): H 7.491 7.491 7.575 -0.084 RESID 129 (I): N 121.519 121.519 120.080 1.439 RESID 129 (I): C 176.160 176.160 177.305 -1.145 RESID 129 (I): CA 64.796 64.796 64.946 -0.150 RESID 129 (I): CB 37.048 37.048 37.548 -0.500 RESID 129 (I): H 7.994 7.994 7.934 0.060 RESID 130 (Y): N 117.160 117.160 119.460 -2.300 RESID 130 (Y): C 178.253 178.253 177.084 1.169 RESID 130 (Y): CA 55.169 55.169 59.831 -4.662 RESID 130 (Y): CB 35.832 35.832 37.795 -1.963 RESID 130 (Y): H 7.161 7.161 7.629 -0.468 RESID 131 (K): N 116.788 116.788 119.500 -2.712 RESID 131 (K): C 177.725 177.725 178.568 -0.843 RESID 131 (K): CA 59.987 59.987 59.777 0.210 RESID 131 (K): CB 31.065 31.065 32.167 -1.102 RESID 131 (K): H 7.892 7.892 7.818 0.074 RESID 132 (R): N 118.026 118.026 119.651 -1.625 RESID 132 (R): C 179.174 179.174 178.749 0.425 RESID 132 (R): CA 59.443 59.443 59.576 -0.133 RESID 132 (R): CB 28.352 28.352 30.016 -1.664 RESID 132 (R): H 7.443 7.443 7.770 -0.327 RESID 133 (W): N 122.221 122.221 118.542 3.679 RESID 133 (W): C 178.412 178.412 178.936 -0.524 RESID 133 (W): CA 57.964 57.964 58.842 -0.877 RESID 133 (W): CB 28.473 28.473 28.591 -0.118 RESID 133 (W): H 7.838 7.838 7.536 0.302 RESID 134 (I): N 119.651 119.651 120.004 -0.353 RESID 134 (I): C 178.206 178.206 178.254 -0.048 RESID 134 (I): CA 64.967 64.967 65.777 -0.810 RESID 134 (I): CB 36.899 36.899 37.446 -0.547 RESID 134 (I): H 8.356 8.356 7.907 0.449 RESID 135 (I): N 121.563 121.563 120.003 1.560 RESID 135 (I): C 178.458 178.458 178.081 0.377 RESID 135 (I): CA 65.746 65.746 65.360 0.386 RESID 135 (I): CB 36.587 36.587 37.688 -1.101 RESID 135 (I): H 8.721 8.721 8.119 0.602 RESID 136 (L): N 122.910 122.910 120.917 1.993 RESID 136 (L): C 180.667 180.667 178.835 1.832 RESID 136 (L): CA 58.362 58.362 58.041 0.321 RESID 136 (L): CB 40.278 40.278 41.374 -1.096 RESID 136 (L): H 8.195 8.195 8.215 -0.020 RESID 137 (G): N 108.300 108.300 106.764 1.536 RESID 137 (G): C 175.559 175.559 176.129 -0.570 RESID 137 (G): CA 47.114 47.114 47.151 -0.037 RESID 137 (G): H 8.104 8.104 7.991 0.113 RESID 138 (L): N 123.101 123.101 122.551 0.550 RESID 138 (L): C 178.850 178.850 178.646 0.204 RESID 138 (L): CA 57.568 57.568 57.752 -0.184 RESID 138 (L): CB 40.986 40.986 41.590 -0.604 RESID 138 (L): H 9.333 9.333 8.325 1.008 RESID 139 (N): N 117.852 117.852 117.654 0.198 RESID 139 (N): C 177.742 177.742 177.373 0.369 RESID 139 (N): CA 56.533 56.533 56.530 0.003 RESID 139 (N): CB 38.540 38.540 38.357 0.183 RESID 139 (N): H 8.600 8.600 8.320 0.280 RESID 140 (K): N 119.693 119.693 120.544 -0.851 RESID 140 (K): C 178.941 178.941 179.057 -0.116 RESID 140 (K): CA 59.532 59.532 58.481 1.051 RESID 140 (K): CB 31.590 31.590 31.992 -0.403 RESID 140 (K): H 7.498 7.498 7.562 -0.064 RESID 141 (I): N 120.496 120.496 120.485 0.011 RESID 141 (I): C 178.242 178.242 177.532 0.710 RESID 141 (I): CA 64.715 64.715 65.547 -0.832 RESID 141 (I): CB 37.361 37.361 38.057 -0.696 RESID 141 (I): H 7.830 7.830 7.839 -0.009 RESID 142 (V): N 118.907 118.907 120.089 -1.182 RESID 142 (V): C 178.837 178.837 177.056 1.781 RESID 142 (V): CA 65.073 65.073 65.722 -0.649 RESID 142 (V): CB 30.815 30.815 32.012 -1.197 RESID 142 (V): H 8.405 8.405 8.169 0.236 RESID 143 (R): N 118.053 118.053 117.803 0.250 RESID 143 (R): C 177.905 177.905 178.311 -0.406 RESID 143 (R): CA 57.985 57.985 58.608 -0.623 RESID 143 (R): CB 29.022 29.022 30.468 -1.446 RESID 143 (R): H 7.497 7.497 8.047 -0.550 RESID 144 (M): N 117.938 117.938 117.619 0.319 RESID 144 (M): C 177.038 177.038 176.402 0.636 RESID 144 (M): CA 57.002 57.002 57.533 -0.531 RESID 144 (M): CB 31.937 31.937 33.594 -1.657 RESID 144 (M): H 7.794 7.794 7.732 0.062 RESID 145 (Y): N 117.996 117.996 113.866 4.130 RESID 145 (Y): C 175.823 175.823 175.444 0.379 RESID 145 (Y): CA 58.392 58.392 59.953 -1.561 RESID 145 (Y): CB 38.055 38.055 36.511 1.544 RESID 145 (Y): H 7.957 7.957 8.342 -0.385 RESID 146 (S): N 117.703 117.703 117.428 0.275 RESID 146 (S): CA 55.843 55.843 56.372 -0.529 RESID 146 (S): CB 62.819 62.819 64.411 -1.592 RESID 146 (S): H 7.816 7.816 7.348 0.468 RESID 147 (P): C 177.307 177.307 175.953 1.354 RESID 147 (P): CA 62.982 62.982 62.384 0.598 RESID 147 (P): CB 31.105 31.105 32.770 -1.665 RESID 148 (T): N 114.189 114.189 115.290 -1.101 RESID 148 (T): C 174.384 174.384 174.013 0.371 RESID 148 (T): CA 61.754 61.754 62.559 -0.805 RESID 148 (T): CB 69.126 69.126 69.539 -0.413 RESID 148 (T): H 8.243 8.243 8.218 0.025 RESID 149 (S): N 118.039 118.039 120.504 -2.465 RESID 149 (S): C 176.049 176.049 173.998 2.051 RESID 149 (S): CA 57.084 57.084 58.289 -1.205 RESID 149 (S): CB 63.773 63.773 63.468 0.305 RESID 149 (S): H 8.209 8.209 8.677 -0.468 RESID 150 (I): N 123.218 123.218 118.623 4.595 RESID 150 (I): C 175.838 175.838 176.319 -0.481 RESID 150 (I): CA 61.409 61.409 60.655 0.754 RESID 150 (I): CB 37.304 37.304 37.686 -0.382 RESID 150 (I): H 8.462 8.462 8.189 0.273 RESID 151 (L): N 120.025 120.025 122.865 -2.840 RESID 151 (L): C 177.716 177.716 176.760 0.956 RESID 151 (L): CA 56.064 56.064 57.283 -1.219 RESID 151 (L): CB 40.557 40.557 42.088 -1.531 RESID 151 (L): H 7.571 7.571 7.973 -0.402 RESID 152 (D): N 116.908 116.908 114.542 2.366 RESID 152 (D): C 175.895 175.895 175.562 0.333 RESID 152 (D): CA 53.746 53.746 53.150 0.596 RESID 152 (D): CB 41.286 41.286 40.430 0.856 RESID 152 (D): H 7.630 7.630 8.444 -0.814 RESID 153 (I): N 122.319 122.319 123.921 -1.602 RESID 153 (I): C 173.853 173.853 174.794 -0.941 RESID 153 (I): CA 59.638 59.638 60.855 -1.217 RESID 153 (I): CB 34.747 34.747 35.818 -1.071 RESID 153 (I): H 7.403 7.403 7.377 0.026 RESID 154 (R): N 124.387 124.387 126.145 -1.758 RESID 154 (R): C 175.827 175.827 175.109 0.718 RESID 154 (R): CA 53.765 53.765 53.987 -0.222 RESID 154 (R): CB 31.680 31.680 32.736 -1.056 RESID 154 (R): H 8.139 8.139 7.897 0.242 RESID 155 (Q): N 127.249 127.249 125.534 1.715 RESID 155 (Q): C 177.138 177.138 176.278 0.860 RESID 155 (Q): CA 55.402 55.402 56.203 -0.801 RESID 155 (Q): CB 26.369 26.369 29.034 -2.665 RESID 155 (Q): H 7.672 7.672 7.681 -0.009 RESID 156 (G): N 116.938 116.938 113.551 3.387 RESID 156 (G): C 173.487 173.487 174.877 -1.390 RESID 156 (G): CA 44.636 44.636 43.375 1.261 RESID 156 (G): H 9.758 9.758 8.917 0.841 RESID 157 (P): C 177.032 177.032 177.528 -0.496 RESID 157 (P): CA 65.230 65.230 64.690 0.540 RESID 157 (P): CB 29.734 29.734 32.160 -2.426 RESID 158 (K): N 115.461 115.461 117.019 -1.558 RESID 158 (K): C 175.647 175.647 175.806 -0.159 RESID 158 (K): CA 53.583 53.583 55.264 -1.681 RESID 158 (K): CB 31.253 31.253 33.162 -1.909 RESID 158 (K): H 8.450 8.450 8.013 0.437 RESID 159 (E): N 126.095 126.095 121.440 4.655 RESID 159 (E): C 174.613 174.613 174.858 -0.245 RESID 159 (E): CA 53.043 53.043 53.673 -0.630 RESID 159 (E): CB 30.960 30.960 30.352 0.608 RESID 159 (E): H 6.953 6.953 7.573 -0.620 RESID 160 (P): C 177.565 177.565 176.968 0.597 RESID 160 (P): CA 62.981 62.981 63.221 -0.240 RESID 160 (P): CB 31.564 31.564 32.135 -0.571 RESID 161 (F): N 128.287 128.287 124.886 3.401 RESID 161 (F): C 176.802 176.802 176.924 -0.122 RESID 161 (F): CA 62.535 62.535 62.390 0.145 RESID 161 (F): CB 38.448 38.448 39.759 -1.311 RESID 161 (F): H 9.394 9.394 9.168 0.226 RESID 162 (R): N 116.012 116.012 117.470 -1.458 RESID 162 (R): C 177.306 177.306 177.816 -0.510 RESID 162 (R): CA 59.309 59.309 59.100 0.209 RESID 162 (R): CB 28.973 28.973 29.008 -0.035 RESID 162 (R): H 8.971 8.971 8.280 0.691 RESID 163 (D): N 119.311 119.311 120.285 -0.974 RESID 163 (D): C 178.200 178.200 177.698 0.502 RESID 163 (D): CA 56.674 56.674 56.538 0.135 RESID 163 (D): CB 39.404 39.404 40.766 -1.362 RESID 163 (D): H 6.904 6.904 7.730 -0.826 RESID 164 (Y): N 124.751 124.751 121.816 2.935 RESID 164 (Y): C 175.827 175.827 177.616 -1.789 RESID 164 (Y): CA 59.022 59.022 60.889 -1.867 RESID 164 (Y): CB 37.334 37.334 38.218 -0.884 RESID 164 (Y): H 7.530 7.530 7.609 -0.079 RESID 165 (V): N 120.451 120.451 118.893 1.558 RESID 165 (V): C 177.809 177.809 177.709 0.100 RESID 165 (V): CA 65.890 65.890 66.808 -0.918 RESID 165 (V): CB 30.516 30.516 31.087 -0.570 RESID 165 (V): H 8.199 8.199 7.980 0.219 RESID 166 (D): N 117.911 117.911 119.449 -1.538 RESID 166 (D): C 178.810 178.810 178.607 0.203 RESID 166 (D): CA 57.211 57.211 57.397 -0.186 RESID 166 (D): CB 40.419 40.419 40.592 -0.173 RESID 166 (D): H 7.436 7.436 7.763 -0.327 RESID 167 (R): N 119.417 119.417 119.467 -0.050 RESID 167 (R): C 178.956 178.956 178.679 0.277 RESID 167 (R): CA 59.500 59.500 58.892 0.608 RESID 167 (R): CB 29.748 29.748 29.773 -0.025 RESID 167 (R): H 7.846 7.846 7.929 -0.083 RESID 168 (F): N 124.802 124.802 121.517 3.285 RESID 168 (F): C 177.173 177.173 177.088 0.085 RESID 168 (F): CA 61.738 61.738 61.953 -0.215 RESID 168 (F): CB 38.397 38.397 38.789 -0.392 RESID 168 (F): H 8.937 8.937 8.571 0.366 RESID 169 (Y): N 116.773 116.773 119.518 -2.745 RESID 169 (Y): C 178.933 178.933 177.346 1.587 RESID 169 (Y): CA 62.795 62.795 61.833 0.962 RESID 169 (Y): CB 36.463 36.463 38.605 -2.142 RESID 169 (Y): H 8.588 8.588 8.726 -0.138 RESID 170 (K): N 121.137 121.137 119.604 1.533 RESID 170 (K): C 179.460 179.460 178.980 0.480 RESID 170 (K): CA 59.469 59.469 59.877 -0.407 RESID 170 (K): CB 31.416 31.416 32.322 -0.906 RESID 170 (K): H 8.188 8.188 8.351 -0.163 RESID 171 (T): N 117.164 117.164 116.303 0.861 RESID 171 (T): C 175.757 175.757 176.553 -0.796 RESID 171 (T): CA 65.985 65.985 66.112 -0.127 RESID 171 (T): CB 67.866 67.866 68.624 -0.758 RESID 171 (T): H 7.593 7.593 7.863 -0.270 RESID 172 (L): N 122.652 122.652 122.572 0.080 RESID 172 (L): C 178.272 178.272 177.954 0.318 RESID 172 (L): CA 57.093 57.093 57.451 -0.358 RESID 172 (L): CB 41.061 41.061 41.410 -0.349 RESID 172 (L): H 7.822 7.822 8.050 -0.228 RESID 173 (R): N 116.836 116.836 117.933 -1.097 RESID 173 (R): C 177.861 177.861 177.631 0.230 RESID 173 (R): CA 57.454 57.454 58.301 -0.847 RESID 173 (R): CB 28.836 28.836 29.756 -0.920 RESID 173 (R): H 7.868 7.868 7.905 -0.037 RESID 174 (A): N 122.072 122.072 119.009 3.063 RESID 174 (A): C 178.754 178.754 177.237 1.517 RESID 174 (A): CA 53.140 53.140 52.318 0.822 RESID 174 (A): CB 17.696 17.696 19.124 -1.428 RESID 174 (A): H 7.502 7.502 7.258 0.244 RESID 175 (E): N 118.608 118.608 119.524 -0.916 RESID 175 (E): CA 56.862 56.862 55.519 1.343 RESID 175 (E): CB 29.061 29.061 30.528 -1.467 RESID 175 (E): H 7.891 7.891 7.352 0.539 RESID 176 (Q): C 176.010 176.010 174.634 1.376 RESID 176 (Q): CA 55.871 55.871 54.860 1.011 RESID 176 (Q): CB 27.612 27.612 27.050 0.562 RESID 177 (A): N 123.211 123.211 124.999 -1.788 RESID 177 (A): C 177.935 177.935 175.742 2.193 RESID 177 (A): CA 52.492 52.492 50.773 1.719 RESID 177 (A): CB 18.267 18.267 21.329 -3.062 RESID 177 (A): H 7.910 7.910 7.740 0.170 RESID 178 (S): N 114.405 114.405 114.719 -0.314 RESID 178 (S): C 174.829 174.829 176.403 -1.574 RESID 178 (S): CA 57.818 57.818 58.268 -0.450 RESID 178 (S): CB 63.324 63.324 64.290 -0.966 RESID 178 (S): H 8.050 8.050 8.426 -0.376 RESID 179 (Q): N 121.601 121.601 123.018 -1.417 RESID 179 (Q): CA 56.477 56.477 59.576 -3.099 RESID 179 (Q): CB 28.612 28.612 28.674 -0.062 RESID 179 (Q): H 8.387 8.387 9.041 -0.654 RESID 182 (K): C 177.038 177.038 178.847 -1.809 RESID 183 (N): N 119.440 119.440 118.907 0.533 RESID 183 (N): C 175.535 175.535 177.103 -1.568 RESID 183 (N): CA 53.510 53.510 56.069 -2.559 RESID 183 (N): CB 38.063 38.063 38.290 -0.227 RESID 183 (N): H 8.361 8.361 8.310 0.051 RESID 184 (A): N 123.874 123.874 122.125 1.749 RESID 184 (A): C 178.395 178.395 179.461 -1.066 RESID 184 (A): CA 53.252 53.252 55.096 -1.844 RESID 184 (A): CB 18.013 18.013 18.303 -0.290 RESID 184 (A): H 8.113 8.113 7.629 0.484 RESID 185 (A): N 122.374 122.374 121.257 1.117 RESID 185 (A): C 179.011 179.011 179.391 -0.380 RESID 185 (A): CA 52.991 52.991 55.592 -2.601 RESID 185 (A): CB 17.509 17.509 18.459 -0.950 RESID 185 (A): H 8.228 8.228 7.860 0.368 RESID 186 (T): N 114.868 114.868 111.383 3.485 RESID 186 (T): C 175.524 175.524 176.595 -1.071 RESID 186 (T): CA 64.805 64.805 65.899 -1.094 RESID 186 (T): CB 68.599 68.599 68.814 -0.215 RESID 186 (T): H 8.065 8.065 8.017 0.048 RESID 187 (E): N 120.429 120.429 121.042 -0.613 RESID 187 (E): C 177.966 177.966 177.780 0.186 RESID 187 (E): CA 59.121 59.121 58.602 0.519 RESID 187 (E): CB 28.388 28.388 30.297 -1.909 RESID 187 (E): H 8.501 8.501 8.156 0.345 RESID 188 (T): N 113.138 113.138 109.994 3.144 RESID 188 (T): C 176.432 176.432 175.878 0.554 RESID 188 (T): CA 64.518 64.518 63.386 1.132 RESID 188 (T): CB 68.412 68.412 70.458 -2.046 RESID 188 (T): H 7.655 7.655 8.188 -0.533 RESID 189 (L): N 123.675 123.675 124.839 -1.164 RESID 189 (L): C 177.464 177.464 177.737 -0.273 RESID 189 (L): CA 57.020 57.020 57.975 -0.955 RESID 189 (L): CB 41.061 41.061 41.771 -0.710 RESID 189 (L): H 7.774 7.774 7.785 -0.011 RESID 190 (L): N 119.986 119.986 119.365 0.621 RESID 190 (L): C 180.380 180.380 177.890 2.490 RESID 190 (L): CA 57.020 57.020 57.364 -0.344 RESID 190 (L): CB 40.622 40.622 41.235 -0.613 RESID 190 (L): H 7.555 7.555 7.639 -0.084 RESID 191 (V): N 117.204 117.204 114.649 2.555 RESID 191 (V): C 177.419 177.419 178.827 -1.408 RESID 191 (V): CA 65.633 65.633 65.393 0.240 RESID 191 (V): CB 30.956 30.956 31.710 -0.755 RESID 191 (V): H 7.362 7.362 7.450 -0.088 RESID 192 (Q): N 117.410 117.410 121.351 -3.941 RESID 192 (Q): C 177.688 177.688 177.717 -0.029 RESID 192 (Q): CA 58.390 58.390 58.575 -0.185 RESID 192 (Q): CB 27.993 27.993 28.635 -0.642 RESID 192 (Q): H 7.833 7.833 8.580 -0.747 RESID 193 (N): N 115.828 115.828 115.273 0.555 RESID 193 (N): C 174.885 174.885 173.976 0.909 RESID 193 (N): CA 52.412 52.412 52.792 -0.380 RESID 193 (N): CB 37.762 37.762 39.220 -1.458 RESID 193 (N): H 7.754 7.754 8.456 -0.702 RESID 194 (A): N 124.973 124.973 122.599 2.374 RESID 194 (A): C 175.707 175.707 176.801 -1.094 RESID 194 (A): CA 51.299 51.299 51.942 -0.643 RESID 194 (A): CB 17.899 17.899 19.634 -1.735 RESID 194 (A): H 7.223 7.223 7.480 -0.257 RESID 195 (N): N 119.681 119.681 119.726 -0.045 RESID 195 (N): C 172.979 172.979 175.368 -2.389 RESID 195 (N): CA 50.977 50.977 52.219 -1.242 RESID 195 (N): CB 34.826 34.826 37.655 -2.829 RESID 195 (N): H 8.998 8.998 8.235 0.763 RESID 196 (P): C 178.957 178.957 178.185 0.772 RESID 196 (P): CA 66.313 66.313 66.039 0.274 RESID 196 (P): CB 31.188 31.188 31.800 -0.612 RESID 197 (D): N 115.972 115.972 116.261 -0.289 RESID 197 (D): C 179.114 179.114 178.275 0.839 RESID 197 (D): CA 56.882 56.882 56.291 0.591 RESID 197 (D): CB 40.323 40.323 40.745 -0.422 RESID 197 (D): H 7.626 7.626 9.166 -1.540 RESID 198 (C): N 116.920 116.920 120.009 -3.089 RESID 198 (C): C 176.548 176.548 176.005 0.543 RESID 198 (C): CA 63.112 63.112 61.546 1.566 RESID 198 (C): CB 27.065 27.065 27.720 -0.655 RESID 198 (C): H 8.484 8.484 8.016 0.468 RESID 199 (K): N 122.047 122.047 121.162 0.885 RESID 199 (K): C 178.115 178.115 178.578 -0.463 RESID 199 (K): CA 60.964 60.964 60.110 0.854 RESID 199 (K): CB 31.374 31.374 32.387 -1.013 RESID 199 (K): H 9.403 9.403 8.599 0.804 RESID 200 (T): N 113.368 113.368 112.646 0.722 RESID 200 (T): C 176.421 176.421 176.562 -0.141 RESID 200 (T): CA 66.219 66.219 65.765 0.454 RESID 200 (T): CB 68.305 68.305 68.414 -0.109 RESID 200 (T): H 7.513 7.513 7.702 -0.189 RESID 201 (I): N 122.754 122.754 121.758 0.996 RESID 201 (I): C 178.422 178.422 178.304 0.118 RESID 201 (I): CA 63.967 63.967 63.971 -0.004 RESID 201 (I): CB 37.242 37.242 37.829 -0.587 RESID 201 (I): H 6.717 6.717 7.059 -0.342 RESID 202 (L): N 119.172 119.172 120.425 -1.253 RESID 202 (L): C 180.658 180.658 178.974 1.684 RESID 202 (L): CA 57.088 57.088 57.716 -0.628 RESID 202 (L): CB 40.987 40.987 41.434 -0.447 RESID 202 (L): H 8.393 8.393 8.476 -0.083 RESID 203 (K): N 119.364 119.364 118.418 0.946 RESID 203 (K): C 178.347 178.347 177.104 1.243 RESID 203 (K): CA 58.297 58.297 57.907 0.390 RESID 203 (K): CB 30.704 30.704 32.574 -1.870 RESID 203 (K): H 8.407 8.407 8.456 -0.049 RESID 204 (A): N 120.509 120.509 121.032 -0.523 RESID 204 (A): C 178.811 178.811 177.608 1.203 RESID 204 (A): CA 52.929 52.929 51.781 1.148 RESID 204 (A): CB 17.493 17.493 19.326 -1.833 RESID 204 (A): H 7.076 7.076 7.421 -0.345 RESID 205 (L): N 118.566 118.566 120.224 -1.658 RESID 205 (L): C 178.468 178.468 177.507 0.961 RESID 205 (L): CA 55.890 55.890 54.100 1.790 RESID 205 (L): CB 41.396 41.396 42.808 -1.412 RESID 205 (L): H 7.325 7.325 7.183 0.142 RESID 206 (G): N 104.977 104.977 107.510 -2.533 RESID 206 (G): C 171.732 171.732 175.024 -3.292 RESID 206 (G): CA 43.912 43.912 44.288 -0.376 RESID 206 (G): H 7.392 7.392 8.396 -1.004 RESID 207 (P): C 178.103 178.103 177.596 0.507 RESID 207 (P): CA 63.017 63.017 63.919 -0.902 RESID 207 (P): CB 30.945 30.945 32.104 -1.159 RESID 208 (G): N 109.990 109.990 106.980 3.010 RESID 208 (G): C 174.548 174.548 173.577 0.971 RESID 208 (G): CA 44.911 44.911 44.445 0.466 RESID 208 (G): H 8.660 8.660 8.289 0.371 RESID 209 (A): N 123.671 123.671 123.992 -0.321 RESID 209 (A): C 177.737 177.737 177.137 0.600 RESID 209 (A): CA 52.003 52.003 52.606 -0.603 RESID 209 (A): CB 18.649 18.649 19.577 -0.928 RESID 209 (A): H 7.060 7.060 7.639 -0.579 RESID 210 (T): N 113.573 113.573 117.105 -3.532 RESID 210 (T): C 175.876 175.876 175.709 0.167 RESID 210 (T): CA 59.969 59.969 61.068 -1.099 RESID 210 (T): CB 70.921 70.921 70.162 0.759 RESID 210 (T): H 8.509 8.509 8.226 0.283 RESID 211 (L): N 122.818 122.818 125.783 -2.965 RESID 211 (L): C 179.156 179.156 178.378 0.778 RESID 211 (L): CA 57.717 57.717 58.355 -0.638 RESID 211 (L): CB 40.094 40.094 41.506 -1.412 RESID 211 (L): H 8.808 8.808 8.729 0.079 RESID 212 (E): N 117.954 117.954 118.409 -0.455 RESID 212 (E): C 179.562 179.562 179.007 0.555 RESID 212 (E): CA 59.912 59.912 60.092 -0.180 RESID 212 (E): CB 28.175 28.175 28.843 -0.668 RESID 212 (E): H 8.486 8.486 8.946 -0.460 RESID 213 (E): N 120.923 120.923 119.155 1.768 RESID 213 (E): C 180.145 180.145 179.219 0.926 RESID 213 (E): CA 59.008 59.008 59.350 -0.342 RESID 213 (E): CB 28.702 28.702 29.327 -0.625 RESID 213 (E): H 7.686 7.686 7.444 0.242 RESID 214 (M): N 120.367 120.367 119.098 1.269 RESID 214 (M): C 177.479 177.479 178.404 -0.925 RESID 214 (M): CA 59.799 59.799 59.762 0.037 RESID 214 (M): CB 32.189 32.189 32.681 -0.492 RESID 214 (M): H 8.438 8.438 8.435 0.003 RESID 215 (M): N 117.265 117.265 119.313 -2.048 RESID 215 (M): C 179.727 179.727 178.157 1.570 RESID 215 (M): CA 58.940 58.940 58.576 0.364 RESID 215 (M): CB 31.807 31.807 32.105 -0.298 RESID 215 (M): H 8.680 8.680 8.403 0.277 RESID 216 (T): N 117.065 117.065 114.939 2.126 RESID 216 (T): C 176.723 176.723 177.257 -0.534 RESID 216 (T): CA 66.075 66.075 66.566 -0.491 RESID 216 (T): CB 68.120 68.120 68.615 -0.495 RESID 216 (T): H 8.238 8.238 7.987 0.251 RESID 217 (A): N 123.284 123.284 124.565 -1.281 RESID 217 (A): C 179.598 179.598 178.607 0.991 RESID 217 (A): CA 54.428 54.428 54.444 -0.016 RESID 217 (A): CB 18.026 18.026 18.526 -0.500 RESID 217 (A): H 7.900 7.900 8.176 -0.276 RESID 218 (C): N 111.318 111.318 116.314 -4.996 RESID 218 (C): C 175.569 175.569 174.055 1.514 RESID 218 (C): CA 59.945 59.945 57.886 2.059 RESID 218 (C): CB 27.627 27.627 28.192 -0.565 RESID 218 (C): H 7.318 7.318 7.662 -0.344 RESID 219 (Q): N 122.549 122.549 121.564 0.985 RESID 219 (Q): C 176.515 176.515 176.308 0.207 RESID 219 (Q): CA 57.863 57.863 57.307 0.556 RESID 219 (Q): CB 27.685 27.685 28.906 -1.221 RESID 219 (Q): H 7.437 7.437 7.430 0.007 RESID 220 (G): N 110.115 110.115 113.996 -3.881 RESID 220 (G): C 174.546 174.546 174.050 0.496 RESID 220 (G): CA 44.931 44.931 45.420 -0.489 RESID 220 (G): H 8.555 8.555 8.701 -0.146 N HA C CA CB H RESID 3 (V): -0.403 ----- -0.289 -1.823 -2.156 -0.108 RESID 4 (Q): 0.710 ----- 1.020 0.121 -0.798 -0.260 RESID 5 (N): 0.999 ----- 0.008 -3.437 -0.938 0.036 RESID 6 (L): -2.900 ----- 1.342 -0.236 -1.435 -0.467 RESID 7 (Q): -1.577 ----- -0.076 0.232 -0.540 -0.457 RESID 8 (G): 0.631 ----- 0.243 -0.065 ----- 0.465 RESID 9 (Q): 1.035 ----- -0.335 -1.205 -0.674 -0.185 RESID 10 (M): -1.541 ----- -0.055 -0.706 -0.711 -0.217 RESID 11 (V): -3.633 ----- -0.047 0.283 -1.632 0.047 RESID 12 (H): -1.271 ----- ----- 0.758 0.927 0.139 RESID 13 (Q): -0.892 ----- -0.010 -0.444 0.602 0.162 RESID 14 (A): -2.934 ----- 0.118 -0.541 -1.583 -0.099 RESID 15 (I): -0.353 ----- -1.857 -0.244 -0.675 -0.263 RESID 16 (S): 1.202 ----- -0.007 -0.874 -1.184 -0.023 RESID 17 (P): ----- ----- 0.618 -0.383 -0.715 ----- RESID 18 (R): -0.038 ----- 0.680 -0.204 -0.598 0.252 RESID 19 (T): 1.124 ----- -0.746 -1.120 -0.712 0.228 RESID 20 (L): 0.043 ----- -0.285 -0.772 -1.270 -0.459 RESID 21 (N): -1.276 ----- -0.111 -0.921 -0.550 0.178 RESID 22 (A): -1.219 ----- ----- -0.691 -0.721 -0.342 RESID 23 (W): ----- ----- -2.209 -2.094 -0.545 ----- RESID 24 (V): 0.044 ----- 0.412 0.010 -0.555 0.082 RESID 25 (K): -3.460 ----- 0.042 -1.040 -1.537 0.172 RESID 26 (V): ----- ----- -0.369 -1.192 ----- ----- RESID 27 (V): 1.634 ----- 1.225 -0.858 -0.930 -0.156 RESID 28 (E): 0.999 ----- -0.655 -0.519 -0.556 0.589 RESID 29 (E): -2.162 ----- -0.383 -0.087 -0.358 -0.045 RESID 30 (K): -4.127 ----- 0.942 0.898 1.535 -0.020 RESID 31 (A): 0.016 ----- -3.148 -2.127 -1.868 0.370 RESID 32 (F): -0.121 ----- 0.429 2.787 -1.584 -0.331 RESID 33 (S): -5.190 ----- -1.153 -0.315 0.243 -0.357 RESID 34 (P): ----- ----- 0.195 0.344 -1.001 ----- RESID 35 (E): 0.506 ----- -1.171 -0.657 0.291 -0.255 RESID 36 (V): -2.543 ----- -1.170 -1.525 -0.550 0.158 RESID 37 (I): -0.945 ----- 0.399 0.021 -1.434 -0.090 RESID 38 (P): ----- ----- 1.343 -1.049 -1.761 ----- RESID 39 (M): -0.767 ----- -1.099 0.037 -0.732 -0.591 RESID 40 (F): -0.126 ----- 1.453 -0.223 -1.252 -0.146 RESID 41 (S): 0.227 ----- 0.347 1.132 ----- 0.319 RESID 42 (A): -0.295 ----- 0.120 -0.287 -1.458 0.272 RESID 44 (S): 0.234 ----- 0.548 -0.055 -0.278 -0.200 RESID 45 (E): 1.941 ----- 0.560 0.203 -1.246 -0.177 RESID 46 (G): 3.521 ----- 0.562 0.176 ----- 0.634 RESID 47 (A): -4.616 ----- 1.208 0.659 -0.171 -0.090 RESID 48 (T): -6.667 ----- -0.106 -0.688 0.546 0.628 RESID 49 (P): ----- ----- -1.551 0.427 -1.936 ----- RESID 50 (Q): -0.837 ----- 0.909 0.678 0.068 0.042 RESID 51 (D): 0.068 ----- -0.811 -0.114 0.141 0.191 RESID 52 (L): 0.423 ----- -0.048 -0.361 -2.288 -0.275 RESID 53 (N): 0.714 ----- 0.516 -0.126 -1.766 0.216 RESID 54 (T): 2.165 ----- 0.248 -0.100 -1.200 0.360 RESID 55 (M): 0.091 ----- 0.091 0.377 -0.436 -0.077 RESID 56 (L): 0.050 ----- -0.117 -0.482 -1.187 0.470 RESID 57 (N): -1.016 ----- -0.253 -1.554 -1.168 -0.182 RESID 58 (T): -3.270 ----- -0.980 -1.632 -0.157 -0.349 RESID 59 (V): 5.049 ----- -1.007 2.040 -1.284 -0.210 RESID 60 (G): 2.641 ----- -0.843 -2.370 ----- 0.634 RESID 61 (G): 0.511 ----- -1.450 -1.080 ----- -0.187 RESID 62 (H): -2.790 ----- ----- -0.650 0.569 0.449 RESID 63 (Q): -4.816 ----- 1.145 0.257 -1.495 0.372 RESID 64 (A): 0.162 ----- 1.333 -0.660 -1.307 0.244 RESID 65 (A): 0.337 ----- -0.073 -0.614 -1.006 -0.297 RESID 66 (M): -3.017 ----- 1.394 -2.796 -2.896 -0.149 RESID 67 (Q): 1.269 ----- 0.190 -0.765 -1.926 -0.054 RESID 68 (M): 1.015 ----- 0.747 0.716 -0.145 -0.168 RESID 69 (L): 3.216 ----- -0.475 0.513 -0.429 -0.183 RESID 70 (K): -0.674 ----- 0.152 -0.853 -1.457 -0.043 RESID 71 (E): 1.308 ----- 0.118 -0.062 -0.801 0.237 RESID 72 (T): 0.367 ----- -0.527 -0.395 -0.577 0.076 RESID 73 (I): 0.891 ----- -0.755 -0.716 -0.879 -0.251 RESID 74 (N): -0.668 ----- 1.227 -0.952 -1.318 -0.357 RESID 75 (E): 2.098 ----- 0.814 -0.643 -1.052 0.064 RESID 76 (E): 2.108 ----- 0.971 -0.683 -2.301 -0.005 RESID 77 (A): 3.026 ----- -0.688 -0.433 -1.337 0.309 RESID 78 (A): -0.493 ----- 1.142 -0.399 -1.473 -0.236 RESID 79 (E): 2.015 ----- 0.100 -0.885 -1.262 -0.026 RESID 80 (W): -1.345 ----- 1.614 0.576 -0.869 -0.447 RESID 81 (D): 1.324 ----- 0.165 0.225 -1.434 -0.013 RESID 82 (R): 2.326 ----- -0.456 0.512 -0.430 0.367 RESID 83 (L): -0.558 ----- -0.466 -1.737 -0.761 -0.173 RESID 84 (H): 1.672 ----- ----- -0.065 -2.319 -0.132 RESID 85 (P): ----- ----- 0.452 0.231 -1.293 ----- RESID 86 (V): 1.037 ----- 0.938 -0.900 -0.248 -0.127 RESID 87 (H): -0.045 ----- ----- -0.026 -1.593 0.331 RESID 88 (A): -0.730 ----- -0.405 -0.695 -1.090 -0.063 RESID 89 (G): 0.064 ----- -1.744 -0.095 ----- -0.309 RESID 90 (P): ----- ----- 0.625 0.057 -1.203 ----- RESID 91 (I): 0.092 ----- -0.353 -0.050 -0.187 0.041 RESID 92 (A): 0.141 ----- -1.900 -0.871 -1.443 -0.102 RESID 93 (P): ----- ----- 0.980 -0.874 -1.246 ----- RESID 94 (G): 8.593 ----- 0.318 -0.042 ----- 0.481 RESID 95 (Q): 1.486 ----- 0.057 -0.205 -2.573 -0.099 RESID 96 (M): 1.296 ----- 0.629 0.033 -1.675 0.012 RESID 97 (R): -2.908 ----- -0.940 -1.696 -2.359 0.082 RESID 98 (E): -1.592 ----- -0.457 -1.039 -0.869 -0.093 RESID 99 (P): ----- ----- 0.867 0.210 ----- ----- RESID 100 (R): 1.732 ----- -0.004 -2.385 -2.133 1.115 RESID 101 (G): 7.944 ----- -0.008 0.632 ----- 2.366 RESID 102 (S): -0.466 ----- 1.120 -0.705 -1.003 0.778 RESID 103 (D): -0.469 ----- 1.715 -0.609 0.232 -0.044 RESID 104 (I): 7.068 ----- -3.805 1.287 -1.721 -0.093 RESID 105 (A): -5.695 ----- -0.327 -1.534 -1.550 -0.654 RESID 106 (G): -4.341 ----- -1.768 -0.817 ----- -0.375 RESID 107 (T): -1.355 ----- 1.224 -1.478 -0.743 0.234 RESID 108 (T): -5.404 ----- -0.708 -1.144 -0.908 -0.518 RESID 109 (S): -3.607 ----- 0.911 -3.588 1.207 -0.858 RESID 110 (T): -3.822 ----- 0.429 -2.480 0.548 0.458 RESID 111 (L): -2.756 ----- -0.020 -1.315 -1.531 0.141 RESID 112 (Q): -1.802 ----- 1.775 -0.587 -0.907 -0.644 RESID 113 (E): 2.510 ----- -1.292 -0.988 -0.384 -0.880 RESID 114 (Q): -1.386 ----- -0.536 0.210 -1.974 -0.268 RESID 115 (I): -1.599 ----- 1.405 0.189 -0.460 -0.072 RESID 116 (G): 3.319 ----- -0.721 -0.143 ----- -0.123 RESID 117 (W): -1.586 ----- 0.698 1.925 -2.453 0.155 RESID 118 (M): -1.160 ----- 0.114 0.437 0.902 0.089 RESID 119 (T): -4.338 ----- -0.762 -0.829 -0.115 -0.006 RESID 120 (H): 0.093 ----- ----- -0.297 -3.095 -0.598 RESID 121 (N): -0.691 ----- -1.275 -2.404 0.671 -0.435 RESID 123 (P): ----- ----- 1.234 0.485 -0.449 ----- RESID 124 (I): 0.570 ----- 1.575 0.673 -1.171 -0.383 RESID 125 (P): ----- ----- -0.092 0.377 -2.262 ----- RESID 126 (V): -2.818 ----- -0.637 -0.184 -0.830 0.917 RESID 127 (G): -1.845 ----- -0.930 -0.493 ----- -0.711 RESID 128 (E): -0.389 ----- 0.773 -1.169 -1.055 -0.084 RESID 129 (I): 1.439 ----- -1.145 -0.150 -0.500 0.060 RESID 130 (Y): -2.300 ----- 1.169 -4.662 -1.963 -0.468 RESID 131 (K): -2.712 ----- -0.843 0.210 -1.102 0.074 RESID 132 (R): -1.625 ----- 0.425 -0.133 -1.664 -0.327 RESID 133 (W): 3.679 ----- -0.524 -0.877 -0.118 0.302 RESID 134 (I): -0.353 ----- -0.048 -0.810 -0.547 0.449 RESID 135 (I): 1.560 ----- 0.377 0.386 -1.101 0.602 RESID 136 (L): 1.993 ----- 1.832 0.321 -1.096 -0.020 RESID 137 (G): 1.536 ----- -0.570 -0.037 ----- 0.113 RESID 138 (L): 0.550 ----- 0.204 -0.184 -0.604 1.008 RESID 139 (N): 0.198 ----- 0.369 0.003 0.183 0.280 RESID 140 (K): -0.851 ----- -0.116 1.051 -0.403 -0.064 RESID 141 (I): 0.011 ----- 0.710 -0.832 -0.696 -0.009 RESID 142 (V): -1.182 ----- 1.781 -0.649 -1.197 0.236 RESID 143 (R): 0.250 ----- -0.406 -0.623 -1.446 -0.550 RESID 144 (M): 0.319 ----- 0.636 -0.531 -1.657 0.062 RESID 145 (Y): 4.130 ----- 0.379 -1.561 1.544 -0.385 RESID 146 (S): 0.275 ----- ----- -0.529 -1.592 0.468 RESID 147 (P): ----- ----- 1.354 0.598 -1.665 ----- RESID 148 (T): -1.101 ----- 0.371 -0.805 -0.413 0.025 RESID 149 (S): -2.465 ----- 2.051 -1.205 0.305 -0.468 RESID 150 (I): 4.595 ----- -0.481 0.754 -0.382 0.273 RESID 151 (L): -2.840 ----- 0.956 -1.219 -1.531 -0.402 RESID 152 (D): 2.366 ----- 0.333 0.596 0.856 -0.814 RESID 153 (I): -1.602 ----- -0.941 -1.217 -1.071 0.026 RESID 154 (R): -1.758 ----- 0.718 -0.222 -1.056 0.242 RESID 155 (Q): 1.715 ----- 0.860 -0.801 -2.665 -0.009 RESID 156 (G): 3.387 ----- -1.390 1.261 ----- 0.841 RESID 157 (P): ----- ----- -0.496 0.540 -2.426 ----- RESID 158 (K): -1.558 ----- -0.159 -1.681 -1.909 0.437 RESID 159 (E): 4.655 ----- -0.245 -0.630 0.608 -0.620 RESID 160 (P): ----- ----- 0.597 -0.240 -0.571 ----- RESID 161 (F): 3.401 ----- -0.122 0.145 -1.311 0.226 RESID 162 (R): -1.458 ----- -0.510 0.209 -0.035 0.691 RESID 163 (D): -0.974 ----- 0.502 0.135 -1.362 -0.826 RESID 164 (Y): 2.935 ----- -1.789 -1.867 -0.884 -0.079 RESID 165 (V): 1.558 ----- 0.100 -0.918 -0.570 0.219 RESID 166 (D): -1.538 ----- 0.203 -0.186 -0.173 -0.327 RESID 167 (R): -0.050 ----- 0.277 0.608 -0.025 -0.083 RESID 168 (F): 3.285 ----- 0.085 -0.215 -0.392 0.366 RESID 169 (Y): -2.745 ----- 1.587 0.962 -2.142 -0.138 RESID 170 (K): 1.533 ----- 0.480 -0.407 -0.906 -0.163 RESID 171 (T): 0.861 ----- -0.796 -0.127 -0.758 -0.270 RESID 172 (L): 0.080 ----- 0.318 -0.358 -0.349 -0.228 RESID 173 (R): -1.097 ----- 0.230 -0.847 -0.920 -0.037 RESID 174 (A): 3.063 ----- 1.517 0.822 -1.428 0.244 RESID 175 (E): -0.916 ----- ----- 1.343 -1.467 0.539 RESID 176 (Q): ----- ----- 1.376 1.011 0.562 ----- RESID 177 (A): -1.788 ----- 2.193 1.719 -3.062 0.170 RESID 178 (S): -0.314 ----- -1.574 -0.450 -0.966 -0.376 RESID 179 (Q): -1.417 ----- ----- -3.099 -0.062 -0.654 RESID 182 (K): ----- ----- -1.809 ----- ----- ----- RESID 183 (N): 0.533 ----- -1.568 -2.559 -0.227 0.051 RESID 184 (A): 1.749 ----- -1.066 -1.844 -0.290 0.484 RESID 185 (A): 1.117 ----- -0.380 -2.601 -0.950 0.368 RESID 186 (T): 3.485 ----- -1.071 -1.094 -0.215 0.048 RESID 187 (E): -0.613 ----- 0.186 0.519 -1.909 0.345 RESID 188 (T): 3.144 ----- 0.554 1.132 -2.046 -0.533 RESID 189 (L): -1.164 ----- -0.273 -0.955 -0.710 -0.011 RESID 190 (L): 0.621 ----- 2.490 -0.344 -0.613 -0.084 RESID 191 (V): 2.555 ----- -1.408 0.240 -0.755 -0.088 RESID 192 (Q): -3.941 ----- -0.029 -0.185 -0.642 -0.747 RESID 193 (N): 0.555 ----- 0.909 -0.380 -1.458 -0.702 RESID 194 (A): 2.374 ----- -1.094 -0.643 -1.735 -0.257 RESID 195 (N): -0.045 ----- -2.389 -1.242 -2.829 0.763 RESID 196 (P): ----- ----- 0.772 0.274 -0.612 ----- RESID 197 (D): -0.289 ----- 0.839 0.591 -0.422 -1.540 RESID 198 (C): -3.089 ----- 0.543 1.566 -0.655 0.468 RESID 199 (K): 0.885 ----- -0.463 0.854 -1.013 0.804 RESID 200 (T): 0.722 ----- -0.141 0.454 -0.109 -0.189 RESID 201 (I): 0.996 ----- 0.118 -0.004 -0.587 -0.342 RESID 202 (L): -1.253 ----- 1.684 -0.628 -0.447 -0.083 RESID 203 (K): 0.946 ----- 1.243 0.390 -1.870 -0.049 RESID 204 (A): -0.523 ----- 1.203 1.148 -1.833 -0.345 RESID 205 (L): -1.658 ----- 0.961 1.790 -1.412 0.142 RESID 206 (G): -2.533 ----- -3.292 -0.376 ----- -1.004 RESID 207 (P): ----- ----- 0.507 -0.902 -1.159 ----- RESID 208 (G): 3.010 ----- 0.971 0.466 ----- 0.371 RESID 209 (A): -0.321 ----- 0.600 -0.603 -0.928 -0.579 RESID 210 (T): -3.532 ----- 0.167 -1.099 0.759 0.283 RESID 211 (L): -2.965 ----- 0.778 -0.638 -1.412 0.079 RESID 212 (E): -0.455 ----- 0.555 -0.180 -0.668 -0.460 RESID 213 (E): 1.768 ----- 0.926 -0.342 -0.625 0.242 RESID 214 (M): 1.269 ----- -0.925 0.037 -0.492 0.003 RESID 215 (M): -2.048 ----- 1.570 0.364 -0.298 0.277 RESID 216 (T): 2.126 ----- -0.534 -0.491 -0.495 0.251 RESID 217 (A): -1.281 ----- 0.991 -0.016 -0.500 -0.276 RESID 218 (C): -4.996 ----- 1.514 2.059 -0.565 -0.344 RESID 219 (Q): 0.985 ----- 0.207 0.556 -1.221 0.007 RESID 220 (G): -3.881 ----- 0.496 -0.489 ----- -0.146 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 196 Average Difference: 0.091 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 206 Average Difference: -0.081 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 214 Average Difference: 0.358 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 196 Average Difference: 0.934 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 196 Average Difference: 0.010 +/- 0.431 ppm