For BMRB entry 18238: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.359 0.016 RESID 3 (Q): C 176.529 176.529 177.709 -1.180 RESID 3 (Q): CA 56.755 56.755 57.553 -0.798 RESID 3 (Q): CB 29.317 29.317 27.823 1.494 RESID 4 (S): N 116.817 116.817 115.421 1.396 RESID 4 (S): HA 4.446 4.446 4.149 0.297 RESID 4 (S): C 176.098 176.098 175.376 0.722 RESID 4 (S): CA 59.147 59.147 60.787 -1.640 RESID 4 (S): CB 63.459 63.459 62.204 1.255 RESID 4 (S): H 8.641 8.641 8.413 0.228 RESID 5 (N): N 122.817 122.817 119.200 3.617 RESID 5 (N): HA 4.036 4.036 4.014 0.022 RESID 5 (N): C 176.367 176.367 176.953 -0.586 RESID 5 (N): CA 56.222 56.222 55.213 1.009 RESID 5 (N): CB 38.469 38.469 37.538 0.931 RESID 5 (N): H 8.589 8.589 7.536 1.053 RESID 6 (R): N 120.088 120.088 120.765 -0.677 RESID 6 (R): HA 3.920 3.920 4.021 -0.101 RESID 6 (R): C 177.286 177.286 177.923 -0.637 RESID 6 (R): CA 59.911 59.911 59.072 0.839 RESID 6 (R): H 8.230 8.230 8.007 0.223 RESID 7 (E): N 117.907 117.907 119.719 -1.812 RESID 7 (E): HA 3.882 3.882 3.915 -0.033 RESID 7 (E): C 179.300 179.300 178.812 0.488 RESID 7 (E): CA 59.466 59.466 59.508 -0.042 RESID 7 (E): CB 29.693 29.693 29.118 0.575 RESID 7 (E): H 7.975 7.975 7.480 0.495 RESID 8 (L): N 119.766 119.766 118.715 1.051 RESID 8 (L): HA 3.856 3.856 3.902 -0.046 RESID 8 (L): C 178.375 178.375 179.354 -0.979 RESID 8 (L): CA 58.251 58.251 57.561 0.690 RESID 8 (L): CB 42.104 42.104 41.044 1.060 RESID 8 (L): H 7.749 7.749 7.244 0.505 RESID 9 (V): N 117.742 117.742 118.843 -1.101 RESID 9 (V): HA 3.665 3.665 3.866 -0.201 RESID 9 (V): C 179.838 179.838 177.954 1.884 RESID 9 (V): CA 67.818 67.818 66.778 1.040 RESID 9 (V): CB 32.498 32.498 31.421 1.077 RESID 9 (V): H 7.716 7.716 7.444 0.272 RESID 10 (V): N 117.760 117.760 120.576 -2.816 RESID 10 (V): HA 2.815 2.815 3.472 -0.657 RESID 10 (V): C 178.668 178.668 178.276 0.392 RESID 10 (V): CA 67.110 67.110 66.721 0.389 RESID 10 (V): CB 31.467 31.467 30.632 0.835 RESID 10 (V): H 8.426 8.426 8.422 0.004 RESID 11 (D): N 121.135 121.135 119.387 1.748 RESID 11 (D): HA 4.064 4.064 4.168 -0.104 RESID 11 (D): C 177.488 177.488 178.044 -0.556 RESID 11 (D): CA 58.996 58.996 57.352 1.644 RESID 11 (D): CB 43.390 43.390 40.802 2.588 RESID 11 (D): H 8.192 8.192 8.693 -0.501 RESID 12 (F): N 120.222 120.222 119.980 0.242 RESID 12 (F): HA 3.963 3.963 4.315 -0.352 RESID 12 (F): C 178.008 178.008 177.133 0.875 RESID 12 (F): CA 63.432 63.432 61.316 2.116 RESID 12 (F): CB 40.081 40.081 39.209 0.872 RESID 12 (F): H 8.246 8.246 7.656 0.590 RESID 13 (L): N 116.847 116.847 120.208 -3.361 RESID 13 (L): HA 3.977 3.977 3.788 0.189 RESID 13 (L): C 179.511 179.511 178.863 0.648 RESID 13 (L): CA 58.421 58.421 58.638 -0.217 RESID 13 (L): CB 41.726 41.726 41.439 0.287 RESID 13 (L): H 8.918 8.918 8.382 0.536 RESID 14 (S): N 114.271 114.271 115.160 -0.889 RESID 14 (S): HA 4.272 4.272 4.136 0.136 RESID 14 (S): C 177.166 177.166 176.396 0.770 RESID 14 (S): CA 62.926 62.926 62.438 0.488 RESID 14 (S): CB 62.677 62.677 62.761 -0.084 RESID 14 (S): H 8.559 8.559 8.496 0.063 RESID 15 (Y): N 125.292 125.292 122.264 3.028 RESID 15 (Y): HA 4.389 4.389 4.075 0.314 RESID 15 (Y): C 178.269 178.269 176.901 1.368 RESID 15 (Y): CA 60.215 60.215 61.338 -1.123 RESID 15 (Y): CB 38.151 38.151 38.455 -0.304 RESID 15 (Y): H 8.305 8.305 7.661 0.644 RESID 16 (K): N 120.173 120.173 118.237 1.936 RESID 16 (K): HA 3.804 3.804 3.879 -0.075 RESID 16 (K): C 180.415 180.415 178.285 2.130 RESID 16 (K): CA 57.438 57.438 58.184 -0.746 RESID 16 (K): CB 30.037 30.037 31.662 -1.625 RESID 16 (K): H 8.264 8.264 7.754 0.510 RESID 17 (L): N 118.800 118.800 117.835 0.965 RESID 17 (L): HA 4.058 4.058 4.321 -0.263 RESID 17 (L): C 177.105 177.105 179.201 -2.096 RESID 17 (L): CA 58.793 58.793 55.974 2.819 RESID 17 (L): CB 41.425 41.425 41.127 0.298 RESID 17 (L): H 8.693 8.693 7.922 0.771 RESID 18 (S): N 117.762 117.762 115.180 2.582 RESID 18 (S): HA 4.706 4.706 4.126 0.580 RESID 18 (S): C 178.503 178.503 176.136 2.367 RESID 18 (S): CA 61.704 61.704 61.365 0.339 RESID 18 (S): CB 62.859 62.859 63.154 -0.295 RESID 18 (S): H 8.437 8.437 7.714 0.723 RESID 19 (Q): N 122.817 122.817 117.239 5.578 RESID 19 (Q): HA 4.018 4.018 4.130 -0.112 RESID 19 (Q): C 177.172 177.172 176.907 0.265 RESID 19 (Q): CA 58.499 58.499 57.365 1.134 RESID 19 (Q): CB 28.990 28.990 28.542 0.448 RESID 19 (Q): H 7.652 7.652 7.559 0.093 RESID 20 (K): N 116.692 116.692 117.863 -1.171 RESID 20 (K): HA 4.425 4.425 4.487 -0.062 RESID 20 (K): C 175.539 175.539 177.377 -1.838 RESID 20 (K): CA 54.153 54.153 55.721 -1.569 RESID 20 (K): CB 32.916 32.916 33.752 -0.836 RESID 20 (K): H 7.266 7.266 7.697 -0.431 RESID 21 (G): N 105.457 105.457 106.826 -1.369 RESID 21 (G): C 174.021 174.021 174.045 -0.024 RESID 21 (G): CA 45.456 45.456 45.175 0.281 RESID 21 (G): H 7.589 7.589 8.175 -0.586 RESID 22 (Y): N 119.668 119.668 118.558 1.110 RESID 22 (Y): HA 5.116 5.116 4.796 0.320 RESID 22 (Y): C 175.042 175.042 174.255 0.787 RESID 22 (Y): CA 55.437 55.437 56.991 -1.554 RESID 22 (Y): CB 41.219 41.219 41.489 -0.270 RESID 22 (Y): H 7.842 7.842 8.292 -0.450 RESID 23 (S): N 115.031 115.031 114.224 0.807 RESID 23 (S): HA 4.941 4.941 4.796 0.145 RESID 23 (S): C 174.557 174.557 174.924 -0.367 RESID 23 (S): CA 56.706 56.706 55.624 1.082 RESID 23 (S): CB 65.093 65.093 65.084 0.009 RESID 23 (S): H 8.634 8.634 8.840 -0.206 RESID 24 (W): N 127.808 127.808 128.751 -0.943 RESID 24 (W): HA 4.297 4.297 4.655 -0.358 RESID 24 (W): C 176.997 176.997 177.470 -0.473 RESID 24 (W): CA 60.593 60.593 60.014 0.579 RESID 24 (W): CB 30.889 30.889 30.122 0.767 RESID 24 (W): H 9.091 9.091 8.919 0.172 RESID 25 (S): N 111.115 111.115 115.177 -4.062 RESID 25 (S): HA 4.079 4.079 3.035 1.044 RESID 25 (S): C 175.305 175.305 175.844 -0.539 RESID 25 (S): CA 60.439 60.439 59.783 0.656 RESID 25 (S): CB 62.973 62.973 62.252 0.721 RESID 25 (S): H 8.301 8.301 8.075 0.226 RESID 26 (Q): N 119.253 119.253 119.733 -0.480 RESID 26 (Q): HA 3.857 3.857 3.854 0.003 RESID 26 (Q): C 176.318 176.318 176.098 0.220 RESID 26 (Q): CA 57.258 57.258 57.477 -0.219 RESID 26 (Q): CB 28.738 28.738 28.276 0.462 RESID 26 (Q): H 7.478 7.478 7.869 -0.391 RESID 27 (F): N 115.735 115.735 114.863 0.872 RESID 27 (F): HA 4.603 4.603 4.682 -0.079 RESID 27 (F): C 174.852 174.852 174.060 0.792 RESID 27 (F): CA 56.468 56.468 56.340 0.128 RESID 27 (F): CB 40.305 40.305 39.308 0.997 RESID 27 (F): H 7.221 7.221 7.492 -0.271 RESID 28 (S): N 113.528 113.528 115.467 -1.939 RESID 28 (S): HA 4.088 4.088 4.464 -0.376 RESID 28 (S): C 173.632 173.632 173.986 -0.354 RESID 28 (S): CA 57.445 57.445 56.980 0.465 RESID 28 (S): CB 63.955 63.955 64.619 -0.664 RESID 28 (S): H 7.161 7.161 7.179 -0.018 RESID 29 (D): N 122.859 122.859 118.694 4.165 RESID 29 (D): HA 4.590 4.590 4.538 0.052 RESID 29 (D): C 176.298 176.298 177.560 -1.262 RESID 29 (D): CA 54.109 54.109 54.959 -0.850 RESID 29 (D): CB 41.254 41.254 41.592 -0.338 RESID 29 (D): H 8.356 8.356 8.166 0.190 RESID 30 (V): N 119.305 119.305 119.991 -0.686 RESID 30 (V): HA 4.093 4.093 3.747 0.346 RESID 30 (V): C 176.189 176.189 176.698 -0.509 RESID 30 (V): CA 62.422 62.422 66.590 -4.168 RESID 30 (V): CB 33.194 33.194 31.015 2.179 RESID 30 (V): H 7.967 7.967 7.665 0.302 RESID 31 (E): N 124.780 124.780 117.635 7.145 RESID 31 (E): HA 4.295 4.295 4.708 -0.413 RESID 31 (E): C 176.499 176.499 177.274 -0.775 RESID 31 (E): CA 56.578 56.578 56.661 -0.083 RESID 31 (E): CB 30.343 30.343 29.581 0.762 RESID 31 (E): H 8.548 8.548 8.378 0.170 RESID 32 (E): N 122.420 122.420 120.340 2.080 RESID 32 (E): HA 4.233 4.233 4.112 0.121 RESID 32 (E): C 176.164 176.164 177.137 -0.973 RESID 32 (E): CA 56.665 56.665 58.691 -2.026 RESID 32 (E): CB 30.498 30.498 29.716 0.782 RESID 32 (E): H 8.457 8.457 8.062 0.395 RESID 33 (N): N 119.783 119.783 114.536 5.247 RESID 33 (N): HA 4.689 4.689 4.776 -0.087 RESID 33 (N): C 174.996 174.996 174.965 0.031 RESID 33 (N): CA 53.396 53.396 54.222 -0.826 RESID 33 (N): CB 38.999 38.999 40.250 -1.251 RESID 33 (N): H 8.529 8.529 7.876 0.653 RESID 34 (R): N 122.217 122.217 120.512 1.705 RESID 34 (R): HA 4.425 4.425 4.723 -0.298 RESID 34 (R): C 176.461 176.461 174.540 1.921 RESID 34 (R): CA 56.149 56.149 54.744 1.405 RESID 34 (R): CB 30.959 30.959 32.682 -1.723 RESID 34 (R): H 8.365 8.365 7.405 0.960 RESID 35 (T): N 115.986 115.986 115.347 0.639 RESID 35 (T): HA 4.328 4.328 4.647 -0.319 RESID 35 (T): C 174.409 174.409 173.911 0.498 RESID 35 (T): CA 62.108 62.108 60.737 1.371 RESID 35 (T): CB 69.854 69.854 69.098 0.756 RESID 35 (T): H 8.300 8.300 8.478 -0.178 RESID 36 (E): N 123.177 123.177 127.551 -4.374 RESID 36 (E): HA 4.311 4.311 4.327 -0.016 RESID 36 (E): C 175.637 175.637 176.060 -0.423 RESID 36 (E): CA 56.354 56.354 56.464 -0.110 RESID 36 (E): CB 30.431 30.431 29.749 0.682 RESID 36 (E): H 8.423 8.423 8.959 -0.536 RESID 37 (A): N 126.240 126.240 123.784 2.456 RESID 37 (A): HA 4.611 4.611 4.636 -0.025 RESID 37 (A): CA 50.603 50.603 50.499 0.104 RESID 37 (A): CB 18.656 18.656 18.839 -0.183 RESID 37 (A): H 8.321 8.321 7.979 0.342 RESID 38 (P): HA 4.427 4.427 4.408 0.019 RESID 38 (P): C 177.061 177.061 177.322 -0.261 RESID 38 (P): CA 63.229 63.229 62.281 0.948 RESID 38 (P): CB 32.216 32.216 32.265 -0.049 RESID 39 (E): N 121.250 121.250 116.598 4.652 RESID 39 (E): HA 4.298 4.298 4.138 0.160 RESID 39 (E): C 177.118 177.118 176.388 0.730 RESID 39 (E): CA 56.993 56.993 57.812 -0.819 RESID 39 (E): CB 30.524 30.524 29.866 0.657 RESID 39 (E): H 8.648 8.648 8.640 0.008 RESID 40 (G): N 110.347 110.347 107.580 2.767 RESID 40 (G): C 174.654 174.654 174.041 0.613 RESID 40 (G): CA 45.645 45.645 44.915 0.730 RESID 40 (G): H 8.533 8.533 8.024 0.509 RESID 41 (T): N 113.025 113.025 116.008 -2.983 RESID 41 (T): HA 4.388 4.388 4.192 0.196 RESID 41 (T): C 175.573 175.573 175.797 -0.224 RESID 41 (T): CA 62.426 62.426 65.227 -2.801 RESID 41 (T): CB 70.005 70.005 69.579 0.426 RESID 41 (T): H 8.229 8.229 8.165 0.064 RESID 42 (E): N 123.335 123.335 119.410 3.925 RESID 42 (E): HA 4.335 4.335 4.304 0.031 RESID 42 (E): C 177.283 177.283 178.085 -0.802 RESID 42 (E): CA 57.760 57.760 58.206 -0.446 RESID 42 (E): CB 29.844 29.844 29.184 0.660 RESID 42 (E): H 8.887 8.887 8.765 0.122 RESID 43 (S): N 115.443 115.443 116.835 -1.392 RESID 43 (S): HA 4.417 4.417 4.012 0.405 RESID 43 (S): C 175.798 175.798 176.095 -0.297 RESID 43 (S): CA 59.056 59.056 61.563 -2.507 RESID 43 (S): CB 63.783 63.783 62.682 1.101 RESID 43 (S): H 8.468 8.468 8.556 -0.088 RESID 44 (E): N 123.106 123.106 122.606 0.500 RESID 44 (E): HA 3.992 3.992 3.972 0.020 RESID 44 (E): C 177.925 177.925 177.585 0.340 RESID 44 (E): CA 59.108 59.108 59.168 -0.060 RESID 44 (E): CB 29.565 29.565 29.345 0.220 RESID 44 (E): H 8.282 8.282 8.591 -0.309 RESID 45 (A): N 120.850 120.850 120.519 0.331 RESID 45 (A): HA 4.147 4.147 4.323 -0.176 RESID 45 (A): C 180.635 180.635 179.529 1.106 RESID 45 (A): CA 55.241 55.241 54.706 0.535 RESID 45 (A): CB 18.716 18.716 18.840 -0.124 RESID 45 (A): H 8.233 8.233 7.554 0.679 RESID 46 (V): N 118.913 118.913 118.680 0.233 RESID 46 (V): HA 3.503 3.503 3.915 -0.412 RESID 46 (V): C 176.771 176.771 177.239 -0.468 RESID 46 (V): CA 66.229 66.229 65.655 0.574 RESID 46 (V): CB 31.865 31.865 31.529 0.336 RESID 46 (V): H 7.548 7.548 7.389 0.159 RESID 47 (K): N 117.935 117.935 118.895 -0.960 RESID 47 (K): HA 3.737 3.737 3.947 -0.210 RESID 47 (K): C 178.951 178.951 178.727 0.224 RESID 47 (K): CA 59.828 59.828 59.396 0.432 RESID 47 (K): CB 32.573 32.573 31.693 0.880 RESID 47 (K): H 7.456 7.456 8.749 -1.293 RESID 48 (Q): N 116.287 116.287 119.055 -2.768 RESID 48 (Q): HA 3.717 3.717 4.131 -0.414 RESID 48 (Q): C 177.590 177.590 178.564 -0.974 RESID 48 (Q): CA 59.075 59.075 58.430 0.645 RESID 48 (Q): CB 28.165 28.165 28.110 0.055 RESID 48 (Q): H 8.179 8.179 7.783 0.396 RESID 49 (A): N 120.449 120.449 123.272 -2.823 RESID 49 (A): HA 4.267 4.267 4.365 -0.098 RESID 49 (A): C 179.633 179.633 179.714 -0.081 RESID 49 (A): CA 55.095 55.095 55.102 -0.007 RESID 49 (A): CB 18.769 18.769 18.785 -0.016 RESID 49 (A): H 7.814 7.814 8.161 -0.347 RESID 50 (L): N 120.427 120.427 119.613 0.814 RESID 50 (L): HA 4.148 4.148 3.916 0.232 RESID 50 (L): C 179.311 179.311 179.483 -0.172 RESID 50 (L): CA 58.647 58.647 58.471 0.176 RESID 50 (L): CB 42.388 42.388 41.243 1.145 RESID 50 (L): H 8.484 8.484 8.771 -0.287 RESID 51 (R): N 118.902 118.902 117.186 1.716 RESID 51 (R): HA 3.819 3.819 4.483 -0.664 RESID 51 (R): C 178.533 178.533 178.521 0.012 RESID 51 (R): CA 61.065 61.065 59.684 1.381 RESID 51 (R): CB 30.927 30.927 29.714 1.213 RESID 51 (R): H 8.254 8.254 8.252 0.002 RESID 52 (E): N 116.705 116.705 120.625 -3.920 RESID 52 (E): HA 4.174 4.174 4.247 -0.073 RESID 52 (E): C 180.043 180.043 178.851 1.192 RESID 52 (E): CA 59.602 59.602 59.180 0.422 RESID 52 (E): CB 29.710 29.710 29.167 0.543 RESID 52 (E): H 8.004 8.004 7.854 0.150 RESID 53 (A): N 123.844 123.844 122.231 1.613 RESID 53 (A): HA 4.498 4.498 4.353 0.145 RESID 53 (A): C 181.211 181.211 179.755 1.456 RESID 53 (A): CA 55.332 55.332 54.820 0.512 RESID 53 (A): CB 19.172 19.172 18.604 0.568 RESID 53 (A): H 8.902 8.902 8.482 0.420 RESID 54 (G): N 107.440 107.440 106.886 0.554 RESID 54 (G): C 176.292 176.292 176.415 -0.123 RESID 54 (G): CA 47.128 47.128 46.943 0.185 RESID 54 (G): H 9.226 9.226 8.864 0.362 RESID 55 (D): N 124.089 124.089 123.268 0.821 RESID 55 (D): HA 4.554 4.554 4.693 -0.139 RESID 55 (D): C 179.131 179.131 178.251 0.880 RESID 55 (D): CA 57.971 57.971 57.061 0.910 RESID 55 (D): CB 39.803 39.803 41.135 -1.332 RESID 55 (D): H 8.673 8.673 8.245 0.428 RESID 56 (E): N 121.669 121.669 118.262 3.407 RESID 56 (E): HA 4.173 4.173 4.140 0.033 RESID 56 (E): C 178.660 178.660 179.049 -0.389 RESID 56 (E): CA 59.685 59.685 59.175 0.510 RESID 56 (E): CB 29.569 29.569 29.633 -0.064 RESID 56 (E): H 8.282 8.282 8.166 0.116 RESID 57 (F): N 122.187 122.187 120.360 1.827 RESID 57 (F): HA 4.058 4.058 4.488 -0.430 RESID 57 (F): C 176.939 176.939 176.879 0.060 RESID 57 (F): CA 62.544 62.544 59.838 2.706 RESID 57 (F): CB 40.424 40.424 39.626 0.798 RESID 57 (F): H 8.700 8.700 7.650 1.050 RESID 58 (E): N 118.258 118.258 119.768 -1.510 RESID 58 (E): HA 3.790 3.790 2.780 1.010 RESID 58 (E): C 177.688 177.688 178.408 -0.720 RESID 58 (E): CA 59.740 59.740 59.224 0.516 RESID 58 (E): CB 30.006 30.006 29.515 0.491 RESID 58 (E): H 8.695 8.695 7.834 0.861 RESID 59 (L): N 118.684 118.684 116.083 2.601 RESID 59 (L): HA 4.035 4.035 3.838 0.197 RESID 59 (L): C 179.379 179.379 178.808 0.571 RESID 59 (L): CA 58.034 58.034 57.785 0.249 RESID 59 (L): CB 42.266 42.266 40.441 1.825 RESID 59 (L): H 7.941 7.941 7.420 0.521 RESID 60 (R): N 117.228 117.228 118.235 -1.007 RESID 60 (R): HA 3.774 3.774 3.987 -0.213 RESID 60 (R): CA 58.716 58.716 58.843 -0.127 RESID 60 (R): CB 30.428 30.428 30.096 0.332 RESID 60 (R): H 7.587 7.587 8.140 -0.553 RESID 64 (A): N 121.699 121.699 120.546 1.153 RESID 64 (A): HA 4.379 4.379 4.353 0.026 RESID 64 (A): CA 53.756 53.756 53.615 0.141 RESID 64 (A): CB 19.538 19.538 19.507 0.031 RESID 64 (A): H 8.076 8.076 7.776 0.300 RESID 65 (F): N 115.362 115.362 120.558 -5.196 RESID 65 (F): C 176.282 176.282 176.818 -0.536 RESID 65 (F): CB 39.029 39.029 39.309 -0.280 RESID 65 (F): H 8.191 8.191 8.678 -0.487 RESID 66 (S): N 115.192 115.192 112.895 2.297 RESID 66 (S): HA 4.331 4.331 3.762 0.569 RESID 66 (S): C 175.456 175.456 175.962 -0.506 RESID 66 (S): CA 60.574 60.574 60.461 0.113 RESID 66 (S): CB 63.361 63.361 63.062 0.299 RESID 66 (S): H 7.835 7.835 7.974 -0.139 RESID 67 (D): N 124.040 124.040 121.678 2.362 RESID 67 (D): HA 4.658 4.658 4.622 0.036 RESID 67 (D): C 177.566 177.566 178.279 -0.713 RESID 67 (D): CA 55.296 55.296 56.738 -1.442 RESID 67 (D): CB 40.578 40.578 41.418 -0.840 RESID 67 (D): H 8.483 8.483 7.867 0.616 RESID 68 (L): N 122.447 122.447 119.988 2.459 RESID 68 (L): HA 4.033 4.033 4.122 -0.089 RESID 68 (L): C 179.266 179.266 178.269 0.997 RESID 68 (L): CA 58.413 58.413 57.593 0.820 RESID 68 (L): CB 43.054 43.054 41.267 1.787 RESID 68 (L): H 9.025 9.025 8.267 0.758 RESID 69 (T): N 110.572 110.572 112.813 -2.241 RESID 69 (T): HA 3.824 3.824 3.986 -0.162 RESID 69 (T): C 178.068 178.068 176.447 1.621 RESID 69 (T): CA 66.646 66.646 65.608 1.038 RESID 69 (T): CB 68.124 68.124 67.627 0.496 RESID 69 (T): H 9.007 9.007 7.909 1.098 RESID 70 (S): N 117.644 117.644 117.368 0.276 RESID 70 (S): HA 4.345 4.345 4.239 0.106 RESID 70 (S): C 178.468 178.468 175.854 2.614 RESID 70 (S): CA 61.140 61.140 60.911 0.229 RESID 70 (S): CB 62.779 62.779 63.130 -0.351 RESID 70 (S): H 7.771 7.771 7.662 0.109 RESID 71 (Q): N 119.347 119.347 120.458 -1.111 RESID 71 (Q): HA 4.030 4.030 4.216 -0.186 RESID 71 (Q): C 177.013 177.013 177.847 -0.834 RESID 71 (Q): CA 58.318 58.318 57.848 0.470 RESID 71 (Q): H 7.937 7.937 7.801 0.136 RESID 72 (L): N 115.012 115.012 115.693 -0.681 RESID 72 (L): HA 4.327 4.327 4.234 0.093 RESID 72 (L): CA 54.491 54.491 56.176 -1.685 RESID 72 (L): CB 42.493 42.493 42.617 -0.124 RESID 72 (L): H 7.715 7.715 8.392 -0.677 RESID 73 (H): N 118.079 118.079 114.737 3.342 RESID 73 (H): HA 4.337 4.337 4.250 0.087 RESID 73 (H): C 174.826 174.826 174.533 0.293 RESID 73 (H): CA 56.188 56.188 56.126 0.062 RESID 73 (H): CB 27.203 27.203 27.680 -0.477 RESID 73 (H): H 7.586 7.586 7.566 0.020 RESID 74 (I): N 118.488 118.488 120.189 -1.701 RESID 74 (I): HA 3.878 3.878 3.982 -0.104 RESID 74 (I): C 175.446 175.446 175.321 0.125 RESID 74 (I): CA 62.196 62.196 62.605 -0.409 RESID 74 (I): CB 37.714 37.714 35.935 1.779 RESID 74 (I): H 8.404 8.404 7.734 0.670 RESID 75 (T): N 115.051 115.051 123.244 -8.193 RESID 75 (T): HA 4.981 4.981 4.854 0.127 RESID 75 (T): CA 59.156 59.156 58.906 0.250 RESID 75 (T): CB 71.031 71.031 70.322 0.709 RESID 75 (T): H 7.299 7.299 8.274 -0.975 RESID 76 (P): HA 4.377 4.377 4.248 0.129 RESID 76 (P): CA 67.039 67.039 63.411 3.628 RESID 76 (P): CB 31.560 31.560 32.123 -0.563 RESID 77 (G): C 175.290 175.290 175.978 -0.688 RESID 77 (G): CA 46.132 46.132 47.509 -1.377 RESID 78 (T): N 108.623 108.623 113.424 -4.801 RESID 78 (T): HA 4.875 4.875 4.157 0.718 RESID 78 (T): C 175.811 175.811 175.422 0.389 RESID 78 (T): CA 61.607 61.607 63.105 -1.498 RESID 78 (T): CB 69.835 69.835 67.705 2.130 RESID 78 (T): H 7.625 7.625 7.967 -0.342 RESID 79 (A): N 125.564 125.564 124.526 1.038 RESID 79 (A): HA 4.121 4.121 4.337 -0.216 RESID 79 (A): C 177.751 177.751 178.023 -0.272 RESID 79 (A): CA 56.441 56.441 53.748 2.693 RESID 79 (A): CB 20.440 20.440 17.991 2.449 RESID 79 (A): H 7.846 7.846 8.066 -0.220 RESID 80 (Y): N 117.955 117.955 117.761 0.194 RESID 80 (Y): HA 2.830 2.830 4.457 -1.627 RESID 80 (Y): C 176.599 176.599 176.141 0.458 RESID 80 (Y): CA 61.652 61.652 60.245 1.407 RESID 80 (Y): CB 37.164 37.164 38.610 -1.446 RESID 80 (Y): H 8.873 8.873 7.962 0.911 RESID 81 (Q): N 117.800 117.800 117.166 0.634 RESID 81 (Q): HA 3.835 3.835 4.159 -0.324 RESID 81 (Q): C 179.282 179.282 177.877 1.405 RESID 81 (Q): CA 59.293 59.293 57.783 1.510 RESID 81 (Q): CB 28.164 28.164 29.537 -1.373 RESID 81 (Q): H 8.079 8.079 7.552 0.527 RESID 82 (S): N 115.757 115.757 117.746 -1.989 RESID 82 (S): HA 4.281 4.281 4.238 0.043 RESID 82 (S): C 174.492 174.492 176.043 -1.551 RESID 82 (S): CA 62.989 62.989 61.925 1.064 RESID 82 (S): CB 63.270 63.270 63.438 -0.168 RESID 82 (S): H 7.853 7.853 7.541 0.312 RESID 83 (F): N 122.569 122.569 121.872 0.697 RESID 83 (F): HA 3.929 3.929 4.296 -0.367 RESID 83 (F): C 175.544 175.544 176.539 -0.995 RESID 83 (F): CA 62.815 62.815 58.954 3.861 RESID 83 (F): CB 39.957 39.957 39.468 0.490 RESID 83 (F): H 8.462 8.462 8.595 -0.133 RESID 84 (E): N 117.917 117.917 120.137 -2.220 RESID 84 (E): HA 3.473 3.473 3.438 0.035 RESID 84 (E): C 177.756 177.756 178.237 -0.481 RESID 84 (E): CA 59.323 59.323 59.790 -0.467 RESID 84 (E): CB 30.036 30.036 28.952 1.084 RESID 84 (E): H 8.582 8.582 8.341 0.240 RESID 85 (Q): N 116.900 116.900 117.495 -0.595 RESID 85 (Q): HA 3.862 3.862 3.848 0.014 RESID 85 (Q): C 179.119 179.119 178.420 0.699 RESID 85 (Q): CA 59.109 59.109 58.637 0.472 RESID 85 (Q): CB 28.635 28.635 28.581 0.054 RESID 85 (Q): H 7.818 7.818 7.545 0.273 RESID 86 (V): N 118.352 118.352 117.894 0.458 RESID 86 (V): HA 3.218 3.218 3.777 -0.559 RESID 86 (V): C 177.648 177.648 177.028 0.620 RESID 86 (V): CA 66.665 66.665 64.800 1.865 RESID 86 (V): CB 31.716 31.716 31.833 -0.117 RESID 86 (V): H 7.657 7.657 7.063 0.594 RESID 87 (V): N 116.931 116.931 120.299 -3.368 RESID 87 (V): HA 3.153 3.153 3.333 -0.180 RESID 87 (V): C 176.859 176.859 177.258 -0.399 RESID 87 (V): CA 66.671 66.671 65.277 1.394 RESID 87 (V): CB 31.137 31.137 31.124 0.013 RESID 87 (V): H 7.916 7.916 7.725 0.191 RESID 88 (N): N 116.208 116.208 117.849 -1.641 RESID 88 (N): HA 4.319 4.319 4.322 -0.003 RESID 88 (N): C 178.461 178.461 177.300 1.161 RESID 88 (N): CA 55.193 55.193 56.867 -1.674 RESID 88 (N): CB 37.556 37.556 38.421 -0.865 RESID 88 (N): H 8.230 8.230 8.167 0.063 RESID 89 (E): N 118.588 118.588 120.063 -1.475 RESID 89 (E): HA 4.026 4.026 4.059 -0.033 RESID 89 (E): C 177.343 177.343 178.905 -1.562 RESID 89 (E): CA 58.465 58.465 58.578 -0.113 RESID 89 (E): CB 29.973 29.973 29.121 0.852 RESID 89 (E): H 7.160 7.160 7.341 -0.181 RESID 90 (L): N 123.828 123.828 119.228 4.600 RESID 90 (L): HA 3.659 3.659 3.967 -0.308 RESID 90 (L): C 175.771 175.771 176.860 -1.089 RESID 90 (L): CA 57.819 57.819 57.621 0.198 RESID 90 (L): CB 42.350 42.350 41.706 0.644 RESID 90 (L): H 8.101 8.101 8.216 -0.115 RESID 91 (F): N 108.652 108.652 115.218 -6.566 RESID 91 (F): HA 5.145 5.145 4.298 0.847 RESID 91 (F): C 177.362 177.362 176.635 0.727 RESID 91 (F): CA 56.742 56.742 59.861 -3.119 RESID 91 (F): CB 38.619 38.619 40.347 -1.728 RESID 91 (F): H 6.874 6.874 7.239 -0.365 RESID 92 (R): N 123.523 123.523 119.090 4.433 RESID 92 (R): HA 3.890 3.890 4.008 -0.118 RESID 92 (R): C 177.644 177.644 177.290 0.354 RESID 92 (R): CA 60.208 60.208 58.181 2.027 RESID 92 (R): CB 29.894 29.894 29.937 -0.043 RESID 92 (R): H 7.316 7.316 7.315 0.001 RESID 93 (D): N 113.434 113.434 120.147 -6.713 RESID 93 (D): HA 4.785 4.785 4.605 0.180 RESID 93 (D): C 175.715 175.715 175.499 0.216 RESID 93 (D): CA 52.755 52.755 53.805 -1.050 RESID 93 (D): CB 40.286 40.286 40.948 -0.662 RESID 93 (D): H 8.421 8.421 7.852 0.569 RESID 94 (G): N 107.775 107.775 107.061 0.714 RESID 94 (G): C 170.498 170.498 173.377 -2.879 RESID 94 (G): CA 44.900 44.900 44.640 0.260 RESID 94 (G): H 7.223 7.223 7.242 -0.019 RESID 95 (V): N 116.918 116.918 121.580 -4.662 RESID 95 (V): HA 3.629 3.629 3.681 -0.052 RESID 95 (V): C 174.179 174.179 174.920 -0.741 RESID 95 (V): CA 61.713 61.713 63.157 -1.444 RESID 95 (V): CB 34.267 34.267 29.952 4.315 RESID 95 (V): H 7.787 7.787 7.695 0.092 RESID 96 (N): N 115.062 115.062 123.558 -8.496 RESID 96 (N): HA 3.972 3.972 4.736 -0.764 RESID 96 (N): C 174.675 174.675 176.075 -1.400 RESID 96 (N): CA 52.336 52.336 51.270 1.066 RESID 96 (N): CB 39.769 39.769 41.002 -1.233 RESID 96 (N): H 6.260 6.260 7.577 -1.317 RESID 97 (W): N 118.322 118.322 121.209 -2.887 RESID 97 (W): HA 3.820 3.820 4.552 -0.732 RESID 97 (W): C 178.521 178.521 178.697 -0.176 RESID 97 (W): CA 60.648 60.648 60.661 -0.013 RESID 97 (W): CB 31.880 31.880 29.231 2.649 RESID 97 (W): H 8.209 8.209 8.732 -0.523 RESID 98 (G): N 107.029 107.029 106.919 0.110 RESID 98 (G): C 176.745 176.745 175.740 1.005 RESID 98 (G): CA 47.736 47.736 46.525 1.211 RESID 98 (G): H 8.659 8.659 8.698 -0.039 RESID 99 (R): N 120.209 120.209 121.628 -1.419 RESID 99 (R): HA 3.772 3.772 4.036 -0.264 RESID 99 (R): C 177.862 177.862 178.386 -0.524 RESID 99 (R): CA 60.009 60.009 58.384 1.625 RESID 99 (R): CB 31.624 31.624 29.611 2.013 RESID 99 (R): H 8.456 8.456 8.465 -0.009 RESID 100 (I): N 120.631 120.631 118.464 2.167 RESID 100 (I): HA 3.957 3.957 3.919 0.038 RESID 100 (I): C 177.971 177.971 177.547 0.424 RESID 100 (I): CA 67.558 67.558 64.459 3.099 RESID 100 (I): CB 37.609 37.609 37.820 -0.211 RESID 100 (I): H 7.877 7.877 7.490 0.387 RESID 101 (V): N 122.801 122.801 118.472 4.329 RESID 101 (V): HA 3.428 3.428 3.811 -0.383 RESID 101 (V): C 178.379 178.379 176.976 1.403 RESID 101 (V): CA 68.274 68.274 65.486 2.788 RESID 101 (V): CB 31.354 31.354 31.171 0.183 RESID 101 (V): H 8.473 8.473 7.259 1.214 RESID 102 (A): N 123.570 123.570 122.910 0.660 RESID 102 (A): HA 2.861 2.861 3.390 -0.529 RESID 102 (A): C 177.551 177.551 178.976 -1.425 RESID 102 (A): CA 55.180 55.180 54.746 0.434 RESID 102 (A): CB 19.385 19.385 17.135 2.250 RESID 102 (A): H 8.161 8.161 7.419 0.742 RESID 103 (F): N 119.592 119.592 120.509 -0.917 RESID 103 (F): HA 3.928 3.928 4.328 -0.400 RESID 103 (F): C 176.397 176.397 176.819 -0.422 RESID 103 (F): CA 61.015 61.015 61.317 -0.302 RESID 103 (F): CB 39.026 39.026 39.335 -0.309 RESID 103 (F): H 8.214 8.214 7.472 0.742 RESID 104 (F): N 119.761 119.761 116.818 2.943 RESID 104 (F): HA 3.392 3.392 4.157 -0.765 RESID 104 (F): C 177.642 177.642 176.698 0.944 RESID 104 (F): CA 63.021 63.021 57.733 5.288 RESID 104 (F): CB 37.279 37.279 38.077 -0.798 RESID 104 (F): H 8.273 8.273 8.221 0.052 RESID 105 (S): N 114.438 114.438 117.717 -3.279 RESID 105 (S): HA 4.451 4.451 3.132 1.319 RESID 105 (S): C 177.361 177.361 176.204 1.157 RESID 105 (S): CA 63.513 63.513 61.867 1.646 RESID 105 (S): CB 63.541 63.541 63.348 0.193 RESID 105 (S): H 8.561 8.561 7.906 0.655 RESID 106 (F): N 123.952 123.952 121.544 2.408 RESID 106 (F): HA 4.243 4.243 4.446 -0.203 RESID 106 (F): C 175.910 175.910 177.585 -1.675 RESID 106 (F): CA 60.766 60.766 60.420 0.346 RESID 106 (F): CB 39.252 39.252 39.328 -0.076 RESID 106 (F): H 9.080 9.080 8.804 0.276 RESID 107 (G): N 106.596 106.596 106.880 -0.284 RESID 107 (G): C 176.343 176.343 175.753 0.590 RESID 107 (G): CA 48.122 48.122 46.511 1.611 RESID 107 (G): H 8.066 8.066 8.016 0.050 RESID 108 (G): N 107.141 107.141 109.294 -2.153 RESID 108 (G): C 174.278 174.278 175.470 -1.192 RESID 108 (G): CA 47.982 47.982 46.428 1.554 RESID 108 (G): H 8.920 8.920 7.772 1.148 RESID 109 (A): N 124.542 124.542 123.901 0.641 RESID 109 (A): HA 4.177 4.177 4.015 0.162 RESID 109 (A): C 180.616 180.616 178.549 2.067 RESID 109 (A): CA 55.013 55.013 54.442 0.571 RESID 109 (A): CB 18.530 18.530 18.279 0.251 RESID 109 (A): H 8.203 8.203 7.964 0.239 RESID 110 (L): N 118.736 118.736 121.051 -2.315 RESID 110 (L): HA 3.827 3.827 4.279 -0.452 RESID 110 (L): C 179.522 179.522 178.680 0.842 RESID 110 (L): CA 57.497 57.497 57.117 0.380 RESID 110 (L): CB 42.141 42.141 40.273 1.868 RESID 110 (L): H 8.374 8.374 7.879 0.495 RESID 111 (C): N 119.289 119.289 118.342 0.947 RESID 111 (C): HA 3.768 3.768 3.905 -0.137 RESID 111 (C): C 175.619 175.619 177.164 -1.545 RESID 111 (C): CA 64.636 64.636 63.592 1.044 RESID 111 (C): CB 26.766 26.766 27.146 -0.380 RESID 111 (C): H 8.229 8.229 7.812 0.417 RESID 112 (V): N 118.073 118.073 120.100 -2.027 RESID 112 (V): HA 3.404 3.404 3.433 -0.029 RESID 112 (V): C 177.553 177.553 177.560 -0.007 RESID 112 (V): CA 67.345 67.345 66.553 0.792 RESID 112 (V): CB 32.017 32.017 31.605 0.412 RESID 112 (V): H 7.997 7.997 7.403 0.594 RESID 113 (E): N 119.385 119.385 119.598 -0.213 RESID 113 (E): HA 4.131 4.131 3.826 0.305 RESID 113 (E): C 178.344 178.344 179.040 -0.696 RESID 113 (E): CA 59.523 59.523 59.552 -0.029 RESID 113 (E): CB 29.702 29.702 29.041 0.661 RESID 113 (E): H 8.224 8.224 8.693 -0.469 RESID 114 (S): N 113.849 113.849 113.788 0.061 RESID 114 (S): HA 3.837 3.837 4.224 -0.387 RESID 114 (S): C 175.558 175.558 176.100 -0.542 RESID 114 (S): CA 63.694 63.694 61.704 1.990 RESID 114 (S): CB 62.035 62.035 63.589 -1.554 RESID 114 (S): H 7.843 7.843 7.775 0.068 RESID 115 (V): N 121.112 121.112 121.039 0.073 RESID 115 (V): HA 3.165 3.165 3.533 -0.368 RESID 115 (V): C 175.578 175.578 177.277 -1.699 RESID 115 (V): CA 66.823 66.823 65.164 1.659 RESID 115 (V): CB 31.518 31.518 31.290 0.228 RESID 115 (V): H 7.258 7.258 7.199 0.059 RESID 116 (D): N 122.079 122.079 122.727 -0.648 RESID 116 (D): HA 4.394 4.394 4.268 0.126 RESID 116 (D): C 177.940 177.940 177.280 0.660 RESID 116 (D): CA 57.524 57.524 56.883 0.641 RESID 116 (D): CB 41.438 41.438 40.758 0.680 RESID 116 (D): H 8.130 8.130 8.565 -0.434 RESID 117 (K): N 115.679 115.679 117.785 -2.106 RESID 117 (K): HA 4.457 4.457 4.272 0.185 RESID 117 (K): C 175.154 175.154 175.394 -0.240 RESID 117 (K): CA 55.119 55.119 55.516 -0.397 RESID 117 (K): CB 31.742 31.742 31.360 0.382 RESID 117 (K): H 7.784 7.784 7.629 0.155 RESID 118 (E): N 113.466 113.466 115.748 -2.282 RESID 118 (E): HA 4.017 4.017 3.938 0.079 RESID 118 (E): C 176.099 176.099 175.765 0.334 RESID 118 (E): CA 58.048 58.048 57.369 0.679 RESID 118 (E): CB 26.576 26.576 27.129 -0.553 RESID 118 (E): H 7.853 7.853 8.149 -0.296 RESID 119 (M): N 119.276 119.276 115.558 3.718 RESID 119 (M): HA 4.835 4.835 4.639 0.196 RESID 119 (M): C 176.788 176.788 176.015 0.773 RESID 119 (M): CA 53.897 53.897 54.171 -0.274 RESID 119 (M): CB 33.223 33.223 32.953 0.270 RESID 119 (M): H 8.730 8.730 7.933 0.797 RESID 120 (Q): N 119.394 119.394 119.532 -0.138 RESID 120 (Q): HA 3.458 3.458 3.677 -0.219 RESID 120 (Q): C 177.221 177.221 177.607 -0.386 RESID 120 (Q): CA 60.119 60.119 58.591 1.528 RESID 120 (Q): CB 27.740 27.740 26.679 1.061 RESID 120 (Q): H 8.922 8.922 8.349 0.573 RESID 121 (V): N 118.291 118.291 114.113 4.178 RESID 121 (V): HA 4.065 4.065 3.895 0.170 RESID 121 (V): C 177.440 177.440 176.510 0.930 RESID 121 (V): CA 63.567 63.567 64.182 -0.615 RESID 121 (V): CB 31.508 31.508 31.414 0.094 RESID 121 (V): H 7.959 7.959 7.350 0.609 RESID 122 (L): N 116.050 116.050 119.960 -3.910 RESID 122 (L): HA 3.890 3.890 4.230 -0.340 RESID 122 (L): C 177.909 177.909 178.672 -0.763 RESID 122 (L): CA 55.921 55.921 56.677 -0.756 RESID 122 (L): CB 41.909 41.909 40.080 1.829 RESID 122 (L): H 8.003 8.003 8.149 -0.146 RESID 123 (V): N 119.994 119.994 119.234 0.760 RESID 123 (V): HA 3.343 3.343 3.555 -0.212 RESID 123 (V): C 176.881 176.881 178.217 -1.336 RESID 123 (V): CA 68.195 68.195 67.057 1.138 RESID 123 (V): CB 31.126 31.126 30.906 0.220 RESID 123 (V): H 7.433 7.433 7.529 -0.096 RESID 124 (S): N 110.534 110.534 113.745 -3.211 RESID 124 (S): HA 3.924 3.924 4.362 -0.438 RESID 124 (S): C 177.355 177.355 176.676 0.679 RESID 124 (S): CA 61.195 61.195 61.150 0.045 RESID 124 (S): CB 62.466 62.466 62.941 -0.475 RESID 124 (S): H 8.579 8.579 7.905 0.674 RESID 125 (R): N 121.901 121.901 121.830 0.071 RESID 125 (R): HA 3.604 3.604 4.004 -0.400 RESID 125 (R): C 175.053 175.053 178.858 -3.805 RESID 125 (R): CA 58.541 58.541 59.574 -1.033 RESID 125 (R): CB 29.283 29.283 30.137 -0.854 RESID 125 (R): H 6.537 6.537 7.337 -0.800 RESID 126 (I): N 118.185 118.185 119.864 -1.679 RESID 126 (I): HA 2.754 2.754 3.707 -0.953 RESID 126 (I): C 177.944 177.944 177.696 0.248 RESID 126 (I): CA 65.013 65.013 65.572 -0.559 RESID 126 (I): CB 38.037 38.037 37.632 0.405 RESID 126 (I): H 8.138 8.138 8.632 -0.494 RESID 127 (A): N 118.582 118.582 121.677 -3.095 RESID 127 (A): HA 3.847 3.847 3.972 -0.125 RESID 127 (A): C 179.165 179.165 179.361 -0.196 RESID 127 (A): CA 55.139 55.139 54.944 0.195 RESID 127 (A): CB 18.756 18.756 18.044 0.712 RESID 127 (A): H 7.372 7.372 7.598 -0.226 RESID 128 (A): N 120.589 120.589 121.911 -1.322 RESID 128 (A): HA 4.181 4.181 3.932 0.249 RESID 128 (A): C 180.820 180.820 179.642 1.178 RESID 128 (A): CA 55.222 55.222 54.989 0.233 RESID 128 (A): CB 17.855 17.855 18.147 -0.292 RESID 128 (A): H 7.119 7.119 7.695 -0.576 RESID 129 (W): N 121.711 121.711 118.433 3.278 RESID 129 (W): HA 4.743 4.743 4.339 0.404 RESID 129 (W): C 181.445 181.445 179.000 2.445 RESID 129 (W): CA 57.997 57.997 59.613 -1.616 RESID 129 (W): CB 28.592 28.592 28.884 -0.293 RESID 129 (W): H 8.934 8.934 7.673 1.261 RESID 130 (M): N 117.930 117.930 120.258 -2.328 RESID 130 (M): HA 4.382 4.382 4.472 -0.090 RESID 130 (M): C 177.758 177.758 178.602 -0.844 RESID 130 (M): CA 60.286 60.286 60.177 0.109 RESID 130 (M): CB 35.403 35.403 32.388 3.015 RESID 130 (M): H 9.051 9.051 8.829 0.222 RESID 131 (A): N 121.765 121.765 120.880 0.885 RESID 131 (A): HA 4.042 4.042 4.238 -0.196 RESID 131 (A): C 179.025 179.025 179.718 -0.693 RESID 131 (A): CA 56.362 56.362 55.262 1.100 RESID 131 (A): CB 17.704 17.704 18.235 -0.531 RESID 131 (A): H 8.563 8.563 8.141 0.422 RESID 132 (T): N 115.132 115.132 117.097 -1.965 RESID 132 (T): HA 4.081 4.081 4.053 0.028 RESID 132 (T): C 176.164 176.164 176.085 0.079 RESID 132 (T): CA 67.292 67.292 67.964 -0.672 RESID 132 (T): CB 69.246 69.246 68.833 0.413 RESID 132 (T): H 8.756 8.756 8.287 0.469 RESID 133 (Y): N 122.937 122.937 123.588 -0.651 RESID 133 (Y): HA 4.181 4.181 4.224 -0.043 RESID 133 (Y): C 179.166 179.166 177.502 1.664 RESID 133 (Y): CA 63.809 63.809 62.084 1.725 RESID 133 (Y): CB 39.222 39.222 38.544 0.678 RESID 133 (Y): H 8.286 8.286 8.352 -0.066 RESID 134 (L): N 119.448 119.448 120.294 -0.846 RESID 134 (L): HA 3.861 3.861 3.785 0.076 RESID 134 (L): C 177.704 177.704 178.682 -0.978 RESID 134 (L): CA 59.294 59.294 58.335 0.959 RESID 134 (L): CB 42.794 42.794 42.005 0.789 RESID 134 (L): H 8.719 8.719 8.637 0.082 RESID 135 (N): N 116.570 116.570 118.642 -2.072 RESID 135 (N): HA 4.351 4.351 4.479 -0.128 RESID 135 (N): C 176.527 176.527 177.212 -0.685 RESID 135 (N): CA 56.669 56.669 56.521 0.148 RESID 135 (N): CB 39.248 39.248 38.469 0.779 RESID 135 (N): H 8.496 8.496 8.572 -0.076 RESID 136 (D): N 115.542 115.542 117.681 -2.139 RESID 136 (D): HA 4.359 4.359 4.604 -0.245 RESID 136 (D): C 177.386 177.386 177.803 -0.417 RESID 136 (D): CA 56.382 56.382 56.481 -0.099 RESID 136 (D): CB 40.841 40.841 41.427 -0.586 RESID 136 (D): H 8.573 8.573 8.428 0.145 RESID 137 (H): N 113.432 113.432 117.471 -4.039 RESID 137 (H): HA 4.582 4.582 4.405 0.177 RESID 137 (H): C 175.878 175.878 177.001 -1.123 RESID 137 (H): CA 56.628 56.628 58.871 -2.243 RESID 137 (H): CB 30.913 30.913 30.293 0.620 RESID 137 (H): H 7.957 7.957 7.932 0.025 RESID 138 (L): N 117.772 117.772 120.033 -2.261 RESID 138 (L): HA 4.454 4.454 4.286 0.168 RESID 138 (L): C 177.099 177.099 178.488 -1.389 RESID 138 (L): CA 55.938 55.938 56.880 -0.942 RESID 138 (L): CB 43.158 43.158 41.949 1.209 RESID 138 (L): H 7.235 7.235 7.588 -0.353 RESID 139 (E): N 121.781 121.781 120.164 1.617 RESID 139 (E): HA 4.278 4.278 3.957 0.321 RESID 139 (E): CA 60.970 60.970 62.188 -1.218 RESID 139 (E): CB 27.733 27.733 28.167 -0.434 RESID 139 (E): H 8.691 8.691 8.892 -0.201 RESID 140 (P): HA 4.213 4.213 4.148 0.065 RESID 140 (P): C 179.202 179.202 178.369 0.833 RESID 140 (P): CA 66.515 66.515 65.701 0.814 RESID 140 (P): CB 30.826 30.826 31.265 -0.439 RESID 141 (W): N 117.988 117.988 118.703 -0.715 RESID 141 (W): HA 3.845 3.845 4.183 -0.338 RESID 141 (W): C 179.330 179.330 178.409 0.921 RESID 141 (W): CA 62.305 62.305 60.291 2.014 RESID 141 (W): CB 28.901 28.901 29.430 -0.529 RESID 141 (W): H 7.126 7.126 7.503 -0.377 RESID 142 (I): N 122.780 122.780 118.433 4.347 RESID 142 (I): HA 2.866 2.866 3.304 -0.438 RESID 142 (I): C 179.071 179.071 178.608 0.463 RESID 142 (I): CA 66.268 66.268 65.519 0.749 RESID 142 (I): CB 38.412 38.412 37.324 1.088 RESID 142 (I): H 8.451 8.451 8.573 -0.122 RESID 143 (Q): N 116.654 116.654 117.628 -0.974 RESID 143 (Q): HA 3.921 3.921 3.893 0.028 RESID 143 (Q): C 179.269 179.269 179.059 0.210 RESID 143 (Q): CA 58.567 58.567 58.253 0.314 RESID 143 (Q): CB 28.166 28.166 27.584 0.582 RESID 143 (Q): H 8.579 8.579 8.216 0.363 RESID 144 (E): N 119.086 119.086 119.054 0.032 RESID 144 (E): HA 4.118 4.118 4.012 0.106 RESID 144 (E): C 176.687 176.687 177.196 -0.509 RESID 144 (E): CA 57.752 57.752 58.334 -0.582 RESID 144 (E): CB 30.029 30.029 28.845 1.184 RESID 144 (E): H 7.515 7.515 7.727 -0.212 RESID 145 (N): N 117.324 117.324 114.768 2.556 RESID 145 (N): HA 4.480 4.480 4.890 -0.410 RESID 145 (N): C 173.814 173.814 175.101 -1.287 RESID 145 (N): CA 53.672 53.672 53.196 0.476 RESID 145 (N): CB 38.365 38.365 39.938 -1.573 RESID 145 (N): H 7.157 7.157 7.801 -0.644 RESID 146 (G): N 105.257 105.257 107.956 -2.699 RESID 146 (G): C 176.096 176.096 174.001 2.095 RESID 146 (G): CA 45.781 45.781 45.055 0.726 RESID 146 (G): H 7.477 7.477 7.861 -0.384 RESID 147 (G): N 108.817 108.817 107.295 1.522 RESID 147 (G): C 173.415 173.415 174.329 -0.914 RESID 147 (G): CA 44.737 44.737 44.383 0.354 RESID 147 (G): H 8.591 8.591 7.384 1.207 RESID 148 (W): N 118.448 118.448 121.445 -2.997 RESID 148 (W): HA 4.475 4.475 4.556 -0.081 RESID 148 (W): C 178.505 178.505 177.203 1.302 RESID 148 (W): CA 60.582 60.582 60.785 -0.203 RESID 148 (W): CB 29.869 29.869 29.751 0.118 RESID 148 (W): H 8.760 8.760 8.708 0.052 RESID 149 (D): N 118.019 118.019 119.433 -1.414 RESID 149 (D): HA 4.447 4.447 4.373 0.074 RESID 149 (D): C 179.704 179.704 178.078 1.626 RESID 149 (D): CA 57.923 57.923 58.033 -0.110 RESID 149 (D): CB 40.560 40.560 40.614 -0.054 RESID 149 (D): H 8.884 8.884 8.645 0.239 RESID 150 (T): N 117.895 117.895 116.079 1.816 RESID 150 (T): HA 4.013 4.013 4.054 -0.041 RESID 150 (T): C 174.999 174.999 176.168 -1.169 RESID 150 (T): CA 66.716 66.716 66.707 0.009 RESID 150 (T): CB 68.405 68.405 68.757 -0.352 RESID 150 (T): H 7.629 7.629 8.123 -0.494 RESID 151 (F): N 122.344 122.344 122.144 0.200 RESID 151 (F): HA 3.122 3.122 4.218 -1.096 RESID 151 (F): C 176.998 176.998 176.896 0.102 RESID 151 (F): CA 62.525 62.525 62.075 0.451 RESID 151 (F): CB 38.307 38.307 39.243 -0.936 RESID 151 (F): H 6.603 6.603 7.892 -1.289 RESID 152 (V): N 118.294 118.294 118.567 -0.273 RESID 152 (V): HA 3.101 3.101 3.783 -0.682 RESID 152 (V): C 178.490 178.490 177.588 0.902 RESID 152 (V): CA 67.028 67.028 65.350 1.678 RESID 152 (V): CB 31.872 31.872 31.486 0.386 RESID 152 (V): H 8.111 8.111 7.528 0.583 RESID 153 (E): N 121.030 121.030 121.200 -0.170 RESID 153 (E): HA 3.919 3.919 3.954 -0.035 RESID 153 (E): C 178.373 178.373 178.272 0.101 RESID 153 (E): CA 59.578 59.578 59.242 0.336 RESID 153 (E): CB 29.661 29.661 29.404 0.257 RESID 153 (E): H 7.620 7.620 7.944 -0.324 RESID 154 (L): N 116.604 116.604 118.577 -1.973 RESID 154 (L): HA 4.047 4.047 4.017 0.030 RESID 154 (L): C 178.629 178.629 178.092 0.537 RESID 154 (L): CA 56.711 56.711 57.235 -0.524 RESID 154 (L): CB 44.812 44.812 42.413 2.400 RESID 154 (L): H 7.638 7.638 7.728 -0.090 RESID 155 (Y): N 114.594 114.594 117.437 -2.843 RESID 155 (Y): HA 4.191 4.191 4.553 -0.362 RESID 155 (Y): C 176.318 176.318 175.389 0.929 RESID 155 (Y): CA 59.639 59.639 56.663 2.975 RESID 155 (Y): CB 39.265 39.265 38.994 0.271 RESID 155 (Y): H 8.410 8.410 8.233 0.177 RESID 156 (G): N 109.181 109.181 107.457 1.724 RESID 156 (G): C 173.651 173.651 173.708 -0.057 RESID 156 (G): CA 45.568 45.568 44.469 1.099 RESID 156 (G): H 8.291 8.291 7.262 1.029 RESID 157 (N): N 118.723 118.723 118.268 0.455 RESID 157 (N): HA 4.643 4.643 4.397 0.246 RESID 157 (N): C 175.375 175.375 175.759 -0.384 RESID 157 (N): CA 53.565 53.565 54.168 -0.603 RESID 157 (N): CB 38.873 38.873 39.080 -0.207 RESID 157 (N): H 8.696 8.696 8.668 0.028 RESID 158 (N): N 119.472 119.472 125.292 -5.820 RESID 158 (N): HA 4.646 4.646 4.529 0.117 RESID 158 (N): C 178.083 178.083 176.308 1.775 RESID 158 (N): CA 53.748 53.748 55.670 -1.922 RESID 158 (N): CB 39.095 39.095 38.463 0.632 RESID 158 (N): H 8.624 8.624 8.731 -0.107 RESID 159 (A): N 123.431 123.431 123.506 -0.075 RESID 159 (A): HA 4.169 4.169 4.054 0.115 RESID 159 (A): C 175.014 175.014 179.095 -4.081 RESID 159 (A): CA 53.813 53.813 54.960 -1.147 RESID 159 (A): CB 19.155 19.155 18.302 0.854 RESID 159 (A): H 8.122 8.122 8.214 -0.093 RESID 160 (A): N 121.756 121.756 119.895 1.861 RESID 160 (A): HA 4.244 4.244 4.050 0.194 RESID 160 (A): C 177.689 177.689 179.308 -1.619 RESID 160 (A): CA 53.292 53.292 54.639 -1.347 RESID 160 (A): CB 18.921 18.921 18.299 0.622 RESID 160 (A): H 8.267 8.267 8.951 -0.684 RESID 161 (A): N 122.470 122.470 121.709 0.761 RESID 161 (A): HA 4.182 4.182 3.943 0.239 RESID 161 (A): C 178.467 178.467 179.937 -1.470 RESID 161 (A): CA 53.662 53.662 55.128 -1.466 RESID 161 (A): CB 19.216 19.216 18.202 1.014 RESID 161 (A): H 8.016 8.016 7.709 0.307 RESID 162 (E): N 118.796 118.796 117.744 1.052 RESID 162 (E): HA 4.175 4.175 3.960 0.215 RESID 162 (E): C 177.015 177.015 179.047 -2.032 RESID 162 (E): CA 57.700 57.700 58.831 -1.131 RESID 162 (E): CB 29.955 29.955 29.438 0.517 RESID 162 (E): H 8.317 8.317 8.633 -0.316 RESID 163 (S): N 115.527 115.527 115.789 -0.262 RESID 163 (S): HA 4.379 4.379 4.168 0.211 RESID 163 (S): C 174.861 174.861 176.495 -1.634 RESID 163 (S): CA 59.413 59.413 61.278 -1.865 RESID 163 (S): CB 63.569 63.569 63.173 0.396 RESID 163 (S): H 8.153 8.153 8.028 0.125 RESID 164 (R): N 122.191 122.191 118.575 3.616 RESID 164 (R): HA 4.324 4.324 4.306 0.018 RESID 164 (R): CA 56.755 56.755 56.098 0.657 RESID 164 (R): CB 30.636 30.636 29.963 0.673 RESID 164 (R): H 8.052 8.052 7.890 0.162 RESID 165 (K): N 121.375 121.375 121.339 0.036 RESID 165 (K): HA 4.254 4.254 4.089 0.165 RESID 165 (K): CA 57.334 57.334 59.115 -1.781 RESID 165 (K): CB 32.996 32.996 32.131 0.865 RESID 165 (K): H 8.153 8.153 7.771 0.383 RESID 166 (G): N 109.574 109.574 106.328 3.246 RESID 166 (G): C 176.210 176.210 176.714 -0.504 RESID 166 (G): CA 45.768 45.768 47.017 -1.248 RESID 166 (G): H 8.467 8.467 7.783 0.684 RESID 167 (Q): N 119.816 119.816 120.373 -0.557 RESID 167 (Q): HA 4.315 4.315 4.180 0.135 RESID 167 (Q): CA 56.242 56.242 57.939 -1.697 RESID 167 (Q): CB 29.532 29.532 28.217 1.315 RESID 167 (Q): H 8.156 8.156 8.398 -0.242 RESID 168 (E): N 121.814 121.814 120.709 1.105 RESID 168 (E): HA 4.221 4.221 4.209 0.012 RESID 168 (E): CA 57.379 57.379 57.544 -0.165 RESID 168 (E): CB 30.090 30.090 29.208 0.882 RESID 168 (E): H 8.551 8.551 7.790 0.761 RESID 169 (R): N 121.365 121.365 119.559 1.806 RESID 169 (R): HA 4.424 4.424 4.189 0.235 RESID 169 (R): CA 56.261 56.261 58.298 -2.037 RESID 169 (R): CB 30.948 30.948 30.008 0.941 RESID 169 (R): H 8.300 8.300 7.618 0.682 RESID 170 (L): N 123.133 123.133 117.666 5.467 RESID 170 (L): HA 4.305 4.305 4.410 -0.105 RESID 170 (L): CA 55.390 55.390 54.769 0.621 RESID 170 (L): CB 42.448 42.448 41.947 0.501 RESID 170 (L): H 8.194 8.194 7.498 0.696 N HA C CA CB H RESID 4 (S): 1.396 0.297 0.722 -1.640 1.255 0.228 RESID 5 (N): 3.617 0.022 -0.586 1.009 0.931 1.053 RESID 6 (R): -0.677 -0.101 -0.637 0.839 ----- 0.223 RESID 7 (E): -1.812 -0.033 0.488 -0.042 0.575 0.495 RESID 8 (L): 1.051 -0.046 -0.979 0.690 1.060 0.505 RESID 9 (V): -1.101 -0.201 1.884 1.040 1.077 0.272 RESID 10 (V): -2.816 -0.657 0.392 0.389 0.835 0.004 RESID 11 (D): 1.748 -0.104 -0.556 1.644 2.588 -0.501 RESID 12 (F): 0.242 -0.352 0.875 2.116 0.872 0.590 RESID 13 (L): -3.361 0.189 0.648 -0.217 0.287 0.536 RESID 14 (S): -0.889 0.136 0.770 0.488 -0.084 0.063 RESID 15 (Y): 3.028 0.314 1.368 -1.123 -0.304 0.644 RESID 16 (K): 1.936 -0.075 2.130 -0.746 -1.625 0.510 RESID 17 (L): 0.965 -0.263 -2.096 2.819 0.298 0.771 RESID 18 (S): 2.582 0.580 2.367 0.339 -0.295 0.723 RESID 19 (Q): 5.578 -0.112 0.265 1.134 0.448 0.093 RESID 20 (K): -1.171 -0.062 -1.838 -1.569 -0.836 -0.431 RESID 21 (G): -1.369 ----- -0.024 0.281 ----- -0.586 RESID 22 (Y): 1.110 0.320 0.787 -1.554 -0.270 -0.450 RESID 23 (S): 0.807 0.145 -0.367 1.082 0.009 -0.206 RESID 24 (W): -0.943 -0.358 -0.473 0.579 0.767 0.172 RESID 25 (S): -4.062 1.044 -0.539 0.656 0.721 0.226 RESID 26 (Q): -0.480 0.003 0.220 -0.219 0.462 -0.391 RESID 27 (F): 0.872 -0.079 0.792 0.128 0.997 -0.271 RESID 28 (S): -1.939 -0.376 -0.354 0.465 -0.664 -0.018 RESID 29 (D): 4.165 0.052 -1.262 -0.850 -0.338 0.190 RESID 30 (V): -0.686 0.346 -0.509 -4.168 2.179 0.302 RESID 31 (E): 7.145 -0.413 -0.775 -0.083 0.762 0.170 RESID 32 (E): 2.080 0.121 -0.973 -2.026 0.782 0.395 RESID 33 (N): 5.247 -0.087 0.031 -0.826 -1.251 0.653 RESID 34 (R): 1.705 -0.298 1.921 1.405 -1.723 0.960 RESID 35 (T): 0.639 -0.319 0.498 1.371 0.756 -0.178 RESID 36 (E): -4.374 -0.016 -0.423 -0.110 0.682 -0.536 RESID 37 (A): 2.456 -0.025 ----- 0.104 -0.183 0.342 RESID 38 (P): ----- 0.019 -0.261 0.948 -0.049 ----- RESID 39 (E): 4.652 0.160 0.730 -0.819 0.657 0.008 RESID 40 (G): 2.767 ----- 0.613 0.730 ----- 0.509 RESID 41 (T): -2.983 0.196 -0.224 -2.801 0.426 0.064 RESID 42 (E): 3.925 0.031 -0.802 -0.446 0.660 0.122 RESID 43 (S): -1.392 0.405 -0.297 -2.507 1.101 -0.088 RESID 44 (E): 0.500 0.020 0.340 -0.060 0.220 -0.309 RESID 45 (A): 0.331 -0.176 1.106 0.535 -0.124 0.679 RESID 46 (V): 0.233 -0.412 -0.468 0.574 0.336 0.159 RESID 47 (K): -0.960 -0.210 0.224 0.432 0.880 -1.293 RESID 48 (Q): -2.768 -0.414 -0.974 0.645 0.055 0.396 RESID 49 (A): -2.823 -0.098 -0.081 -0.007 -0.016 -0.347 RESID 50 (L): 0.814 0.232 -0.172 0.176 1.145 -0.287 RESID 51 (R): 1.716 -0.664 0.012 1.381 1.213 0.002 RESID 52 (E): -3.920 -0.073 1.192 0.422 0.543 0.150 RESID 53 (A): 1.613 0.145 1.456 0.512 0.568 0.420 RESID 54 (G): 0.554 ----- -0.123 0.185 ----- 0.362 RESID 55 (D): 0.821 -0.139 0.880 0.910 -1.332 0.428 RESID 56 (E): 3.407 0.033 -0.389 0.510 -0.064 0.116 RESID 57 (F): 1.827 -0.430 0.060 2.706 0.798 1.050 RESID 58 (E): -1.510 1.010 -0.720 0.516 0.491 0.861 RESID 59 (L): 2.601 0.197 0.571 0.249 1.825 0.521 RESID 60 (R): -1.007 -0.213 ----- -0.127 0.332 -0.553 RESID 64 (A): 1.153 0.026 ----- 0.141 0.031 0.300 RESID 65 (F): -5.196 ----- -0.536 ----- -0.280 -0.487 RESID 66 (S): 2.297 0.569 -0.506 0.113 0.299 -0.139 RESID 67 (D): 2.362 0.036 -0.713 -1.442 -0.840 0.616 RESID 68 (L): 2.459 -0.089 0.997 0.820 1.787 0.758 RESID 69 (T): -2.241 -0.162 1.621 1.038 0.496 1.098 RESID 70 (S): 0.276 0.106 2.614 0.229 -0.351 0.109 RESID 71 (Q): -1.111 -0.186 -0.834 0.470 ----- 0.136 RESID 72 (L): -0.681 0.093 ----- -1.685 -0.124 -0.677 RESID 73 (H): 3.342 0.087 0.293 0.062 -0.477 0.020 RESID 74 (I): -1.701 -0.104 0.125 -0.409 1.779 0.670 RESID 75 (T): -8.193 0.127 ----- 0.250 0.709 -0.975 RESID 76 (P): ----- 0.129 ----- 3.628 -0.563 ----- RESID 77 (G): ----- ----- -0.688 -1.377 ----- ----- RESID 78 (T): -4.801 0.718 0.389 -1.498 2.130 -0.342 RESID 79 (A): 1.038 -0.216 -0.272 2.693 2.449 -0.220 RESID 80 (Y): 0.194 -1.627 0.458 1.407 -1.446 0.911 RESID 81 (Q): 0.634 -0.324 1.405 1.510 -1.373 0.527 RESID 82 (S): -1.989 0.043 -1.551 1.064 -0.168 0.312 RESID 83 (F): 0.697 -0.367 -0.995 3.861 0.490 -0.133 RESID 84 (E): -2.220 0.035 -0.481 -0.467 1.084 0.240 RESID 85 (Q): -0.595 0.014 0.699 0.472 0.054 0.273 RESID 86 (V): 0.458 -0.559 0.620 1.865 -0.117 0.594 RESID 87 (V): -3.368 -0.180 -0.399 1.394 0.013 0.191 RESID 88 (N): -1.641 -0.003 1.161 -1.674 -0.865 0.063 RESID 89 (E): -1.475 -0.033 -1.562 -0.113 0.852 -0.181 RESID 90 (L): 4.600 -0.308 -1.089 0.198 0.644 -0.115 RESID 91 (F): -6.566 0.847 0.727 -3.119 -1.728 -0.365 RESID 92 (R): 4.433 -0.118 0.354 2.027 -0.043 0.001 RESID 93 (D): -6.713 0.180 0.216 -1.050 -0.662 0.569 RESID 94 (G): 0.714 ----- -2.879 0.260 ----- -0.019 RESID 95 (V): -4.662 -0.052 -0.741 -1.444 4.315 0.092 RESID 96 (N): -8.496 -0.764 -1.400 1.066 -1.233 -1.317 RESID 97 (W): -2.887 -0.732 -0.176 -0.013 2.649 -0.523 RESID 98 (G): 0.110 ----- 1.005 1.211 ----- -0.039 RESID 99 (R): -1.419 -0.264 -0.524 1.625 2.013 -0.009 RESID 100 (I): 2.167 0.038 0.424 3.099 -0.211 0.387 RESID 101 (V): 4.329 -0.383 1.403 2.788 0.183 1.214 RESID 102 (A): 0.660 -0.529 -1.425 0.434 2.250 0.742 RESID 103 (F): -0.917 -0.400 -0.422 -0.302 -0.309 0.742 RESID 104 (F): 2.943 -0.765 0.944 5.288 -0.798 0.052 RESID 105 (S): -3.279 1.319 1.157 1.646 0.193 0.655 RESID 106 (F): 2.408 -0.203 -1.675 0.346 -0.076 0.276 RESID 107 (G): -0.284 ----- 0.590 1.611 ----- 0.050 RESID 108 (G): -2.153 ----- -1.192 1.554 ----- 1.148 RESID 109 (A): 0.641 0.162 2.067 0.571 0.251 0.239 RESID 110 (L): -2.315 -0.452 0.842 0.380 1.868 0.495 RESID 111 (C): 0.947 -0.137 -1.545 1.044 -0.380 0.417 RESID 112 (V): -2.027 -0.029 -0.007 0.792 0.412 0.594 RESID 113 (E): -0.213 0.305 -0.696 -0.029 0.661 -0.469 RESID 114 (S): 0.061 -0.387 -0.542 1.990 -1.554 0.068 RESID 115 (V): 0.073 -0.368 -1.699 1.659 0.228 0.059 RESID 116 (D): -0.648 0.126 0.660 0.641 0.680 -0.434 RESID 117 (K): -2.106 0.185 -0.240 -0.397 0.382 0.155 RESID 118 (E): -2.282 0.079 0.334 0.679 -0.553 -0.296 RESID 119 (M): 3.718 0.196 0.773 -0.274 0.270 0.797 RESID 120 (Q): -0.138 -0.219 -0.386 1.528 1.061 0.573 RESID 121 (V): 4.178 0.170 0.930 -0.615 0.094 0.609 RESID 122 (L): -3.910 -0.340 -0.763 -0.756 1.829 -0.146 RESID 123 (V): 0.760 -0.212 -1.336 1.138 0.220 -0.096 RESID 124 (S): -3.211 -0.438 0.679 0.045 -0.475 0.674 RESID 125 (R): 0.071 -0.400 -3.805 -1.033 -0.854 -0.800 RESID 126 (I): -1.679 -0.953 0.248 -0.559 0.405 -0.494 RESID 127 (A): -3.095 -0.125 -0.196 0.195 0.712 -0.226 RESID 128 (A): -1.322 0.249 1.178 0.233 -0.292 -0.576 RESID 129 (W): 3.278 0.404 2.445 -1.616 -0.293 1.261 RESID 130 (M): -2.328 -0.090 -0.844 0.109 3.015 0.222 RESID 131 (A): 0.885 -0.196 -0.693 1.100 -0.531 0.422 RESID 132 (T): -1.965 0.028 0.079 -0.672 0.413 0.469 RESID 133 (Y): -0.651 -0.043 1.664 1.725 0.678 -0.066 RESID 134 (L): -0.846 0.076 -0.978 0.959 0.789 0.082 RESID 135 (N): -2.072 -0.128 -0.685 0.148 0.779 -0.076 RESID 136 (D): -2.139 -0.245 -0.417 -0.099 -0.586 0.145 RESID 137 (H): -4.039 0.177 -1.123 -2.243 0.620 0.025 RESID 138 (L): -2.261 0.168 -1.389 -0.942 1.209 -0.353 RESID 139 (E): 1.617 0.321 ----- -1.218 -0.434 -0.201 RESID 140 (P): ----- 0.065 0.833 0.814 -0.439 ----- RESID 141 (W): -0.715 -0.338 0.921 2.014 -0.529 -0.377 RESID 142 (I): 4.347 -0.438 0.463 0.749 1.088 -0.122 RESID 143 (Q): -0.974 0.028 0.210 0.314 0.582 0.363 RESID 144 (E): 0.032 0.106 -0.509 -0.582 1.184 -0.212 RESID 145 (N): 2.556 -0.410 -1.287 0.476 -1.573 -0.644 RESID 146 (G): -2.699 ----- 2.095 0.726 ----- -0.384 RESID 147 (G): 1.522 ----- -0.914 0.354 ----- 1.207 RESID 148 (W): -2.997 -0.081 1.302 -0.203 0.118 0.052 RESID 149 (D): -1.414 0.074 1.626 -0.110 -0.054 0.239 RESID 150 (T): 1.816 -0.041 -1.169 0.009 -0.352 -0.494 RESID 151 (F): 0.200 -1.096 0.102 0.451 -0.936 -1.289 RESID 152 (V): -0.273 -0.682 0.902 1.678 0.386 0.583 RESID 153 (E): -0.170 -0.035 0.101 0.336 0.257 -0.324 RESID 154 (L): -1.973 0.030 0.537 -0.524 2.400 -0.090 RESID 155 (Y): -2.843 -0.362 0.929 2.975 0.271 0.177 RESID 156 (G): 1.724 ----- -0.057 1.099 ----- 1.029 RESID 157 (N): 0.455 0.246 -0.384 -0.603 -0.207 0.028 RESID 158 (N): -5.820 0.117 1.775 -1.922 0.632 -0.107 RESID 159 (A): -0.075 0.115 -4.081 -1.147 0.854 -0.093 RESID 160 (A): 1.861 0.194 -1.619 -1.347 0.622 -0.684 RESID 161 (A): 0.761 0.239 -1.470 -1.466 1.014 0.307 RESID 162 (E): 1.052 0.215 -2.032 -1.131 0.517 -0.316 RESID 163 (S): -0.262 0.211 -1.634 -1.865 0.396 0.125 RESID 164 (R): 3.616 0.018 ----- 0.657 0.673 0.162 RESID 165 (K): 0.036 0.165 ----- -1.781 0.865 0.383 RESID 166 (G): 3.246 ----- -0.504 -1.248 ----- 0.684 RESID 167 (Q): -0.557 0.135 ----- -1.697 1.315 -0.242 RESID 168 (E): 1.105 0.012 ----- -0.165 0.882 0.761 RESID 169 (R): 1.806 0.235 ----- -2.037 0.941 0.682 RESID 170 (L): 5.467 -0.105 ----- 0.621 0.501 0.696 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 160 Average Difference: 0.103 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 176 Average Difference: 0.007 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 152 Average Difference: 0.045 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 164 Average Difference: -0.224 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 151 Average Difference: -0.376 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 160 Average Difference: -0.137 +/- 0.498 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.187 0.188 RESID 3 (Q): C 176.529 176.529 177.679 -1.150 RESID 3 (Q): CA 56.755 56.755 58.106 -1.351 RESID 3 (Q): CB 29.317 29.317 28.071 1.246 RESID 4 (S): N 116.817 116.817 113.871 2.946 RESID 4 (S): HA 4.446 4.446 4.360 0.086 RESID 4 (S): C 176.098 176.098 175.781 0.317 RESID 4 (S): CA 59.147 59.147 60.242 -1.095 RESID 4 (S): CB 63.459 63.459 62.794 0.665 RESID 4 (S): H 8.641 8.641 8.510 0.131 RESID 5 (N): N 122.817 122.817 120.556 2.261 RESID 5 (N): HA 4.036 4.036 4.484 -0.448 RESID 5 (N): C 176.367 176.367 177.235 -0.868 RESID 5 (N): CA 56.222 56.222 55.483 0.738 RESID 5 (N): CB 38.469 38.469 38.171 0.298 RESID 5 (N): H 8.589 8.589 7.849 0.740 RESID 6 (R): N 120.088 120.088 120.732 -0.644 RESID 6 (R): HA 3.920 3.920 4.061 -0.141 RESID 6 (R): C 177.286 177.286 177.906 -0.620 RESID 6 (R): CA 59.911 59.911 59.181 0.730 RESID 6 (R): H 8.230 8.230 7.551 0.679 RESID 7 (E): N 117.907 117.907 119.699 -1.792 RESID 7 (E): HA 3.882 3.882 3.851 0.031 RESID 7 (E): C 179.300 179.300 178.801 0.499 RESID 7 (E): CA 59.466 59.466 59.460 0.006 RESID 7 (E): CB 29.693 29.693 29.083 0.610 RESID 7 (E): H 7.975 7.975 7.558 0.417 RESID 8 (L): N 119.766 119.766 118.186 1.580 RESID 8 (L): HA 3.856 3.856 3.707 0.149 RESID 8 (L): C 178.375 178.375 178.534 -0.159 RESID 8 (L): CA 58.251 58.251 57.083 1.168 RESID 8 (L): CB 42.104 42.104 40.885 1.219 RESID 8 (L): H 7.749 7.749 7.299 0.450 RESID 9 (V): N 117.742 117.742 118.156 -0.414 RESID 9 (V): HA 3.665 3.665 3.900 -0.235 RESID 9 (V): C 179.838 179.838 177.693 2.145 RESID 9 (V): CA 67.818 67.818 64.988 2.830 RESID 9 (V): CB 32.498 32.498 31.741 0.757 RESID 9 (V): H 7.716 7.716 7.408 0.308 RESID 10 (V): N 117.760 117.760 121.701 -3.941 RESID 10 (V): HA 2.815 2.815 3.185 -0.370 RESID 10 (V): C 178.668 178.668 177.533 1.135 RESID 10 (V): CA 67.110 67.110 67.406 -0.296 RESID 10 (V): CB 31.467 31.467 31.049 0.418 RESID 10 (V): H 8.426 8.426 8.478 -0.052 RESID 11 (D): N 121.135 121.135 119.356 1.779 RESID 11 (D): HA 4.064 4.064 4.115 -0.051 RESID 11 (D): C 177.488 177.488 178.261 -0.773 RESID 11 (D): CA 58.996 58.996 57.618 1.378 RESID 11 (D): CB 43.390 43.390 40.672 2.718 RESID 11 (D): H 8.192 8.192 8.234 -0.042 RESID 12 (F): N 120.222 120.222 119.429 0.793 RESID 12 (F): HA 3.963 3.963 4.166 -0.203 RESID 12 (F): C 178.008 178.008 177.110 0.898 RESID 12 (F): CA 63.432 63.432 61.709 1.723 RESID 12 (F): CB 40.081 40.081 39.151 0.930 RESID 12 (F): H 8.246 8.246 7.196 1.050 RESID 13 (L): N 116.847 116.847 120.114 -3.267 RESID 13 (L): HA 3.977 3.977 3.871 0.106 RESID 13 (L): C 179.511 179.511 178.919 0.592 RESID 13 (L): CA 58.421 58.421 58.841 -0.420 RESID 13 (L): CB 41.726 41.726 41.610 0.116 RESID 13 (L): H 8.918 8.918 8.795 0.123 RESID 14 (S): N 114.271 114.271 114.659 -0.388 RESID 14 (S): HA 4.272 4.272 4.167 0.105 RESID 14 (S): C 177.166 177.166 176.556 0.610 RESID 14 (S): CA 62.926 62.926 61.882 1.044 RESID 14 (S): CB 62.677 62.677 63.248 -0.571 RESID 14 (S): H 8.559 8.559 8.541 0.018 RESID 15 (Y): N 125.292 125.292 122.714 2.578 RESID 15 (Y): HA 4.389 4.389 4.236 0.153 RESID 15 (Y): C 178.269 178.269 177.616 0.653 RESID 15 (Y): CA 60.215 60.215 60.448 -0.233 RESID 15 (Y): CB 38.151 38.151 38.013 0.139 RESID 15 (Y): H 8.305 8.305 8.010 0.295 RESID 16 (K): N 120.173 120.173 117.071 3.102 RESID 16 (K): HA 3.804 3.804 3.939 -0.135 RESID 16 (K): C 180.415 180.415 178.472 1.943 RESID 16 (K): CA 57.438 57.438 57.388 0.050 RESID 16 (K): CB 30.037 30.037 32.036 -1.999 RESID 16 (K): H 8.264 8.264 7.624 0.640 RESID 17 (L): N 118.800 118.800 119.613 -0.813 RESID 17 (L): HA 4.058 4.058 4.353 -0.295 RESID 17 (L): C 177.105 177.105 178.971 -1.866 RESID 17 (L): CA 58.793 58.793 56.443 2.350 RESID 17 (L): CB 41.425 41.425 41.009 0.416 RESID 17 (L): H 8.693 8.693 7.960 0.733 RESID 18 (S): N 117.762 117.762 114.842 2.920 RESID 18 (S): HA 4.706 4.706 4.194 0.512 RESID 18 (S): C 178.503 178.503 176.107 2.396 RESID 18 (S): CA 61.704 61.704 61.589 0.115 RESID 18 (S): CB 62.859 62.859 62.987 -0.128 RESID 18 (S): H 8.437 8.437 7.708 0.729 RESID 19 (Q): N 122.817 122.817 117.143 5.674 RESID 19 (Q): HA 4.018 4.018 4.187 -0.169 RESID 19 (Q): C 177.172 177.172 176.473 0.699 RESID 19 (Q): CA 58.499 58.499 57.679 0.820 RESID 19 (Q): CB 28.990 28.990 28.134 0.856 RESID 19 (Q): H 7.652 7.652 7.877 -0.225 RESID 20 (K): N 116.692 116.692 117.637 -0.945 RESID 20 (K): HA 4.425 4.425 4.522 -0.097 RESID 20 (K): C 175.539 175.539 177.299 -1.760 RESID 20 (K): CA 54.153 54.153 55.766 -1.613 RESID 20 (K): CB 32.916 32.916 33.780 -0.864 RESID 20 (K): H 7.266 7.266 7.700 -0.434 RESID 21 (G): N 105.457 105.457 106.925 -1.468 RESID 21 (G): C 174.021 174.021 173.872 0.149 RESID 21 (G): CA 45.456 45.456 45.111 0.345 RESID 21 (G): H 7.589 7.589 8.043 -0.454 RESID 22 (Y): N 119.668 119.668 119.095 0.573 RESID 22 (Y): HA 5.116 5.116 4.853 0.263 RESID 22 (Y): C 175.042 175.042 174.341 0.701 RESID 22 (Y): CA 55.437 55.437 56.785 -1.348 RESID 22 (Y): CB 41.219 41.219 42.340 -1.121 RESID 22 (Y): H 7.842 7.842 8.282 -0.440 RESID 23 (S): N 115.031 115.031 114.762 0.269 RESID 23 (S): HA 4.941 4.941 4.781 0.160 RESID 23 (S): C 174.557 174.557 174.737 -0.180 RESID 23 (S): CA 56.706 56.706 55.431 1.274 RESID 23 (S): CB 65.093 65.093 64.866 0.227 RESID 23 (S): H 8.634 8.634 8.562 0.072 RESID 24 (W): N 127.808 127.808 129.060 -1.252 RESID 24 (W): HA 4.297 4.297 4.498 -0.201 RESID 24 (W): C 176.997 176.997 177.374 -0.377 RESID 24 (W): CA 60.593 60.593 60.389 0.204 RESID 24 (W): CB 30.889 30.889 29.929 0.960 RESID 24 (W): H 9.091 9.091 9.206 -0.115 RESID 25 (S): N 111.115 111.115 115.279 -4.164 RESID 25 (S): HA 4.079 4.079 2.840 1.239 RESID 25 (S): C 175.305 175.305 176.320 -1.015 RESID 25 (S): CA 60.439 60.439 59.976 0.463 RESID 25 (S): CB 62.973 62.973 61.916 1.057 RESID 25 (S): H 8.301 8.301 7.871 0.430 RESID 26 (Q): N 119.253 119.253 119.628 -0.375 RESID 26 (Q): HA 3.857 3.857 3.891 -0.034 RESID 26 (Q): C 176.318 176.318 176.368 -0.050 RESID 26 (Q): CA 57.258 57.258 57.826 -0.568 RESID 26 (Q): CB 28.738 28.738 28.126 0.612 RESID 26 (Q): H 7.478 7.478 8.371 -0.893 RESID 27 (F): N 115.735 115.735 114.406 1.329 RESID 27 (F): HA 4.603 4.603 4.693 -0.090 RESID 27 (F): C 174.852 174.852 174.484 0.368 RESID 27 (F): CA 56.468 56.468 55.867 0.601 RESID 27 (F): CB 40.305 40.305 38.789 1.516 RESID 27 (F): H 7.221 7.221 7.276 -0.055 RESID 28 (S): N 113.528 113.528 115.315 -1.787 RESID 28 (S): HA 4.088 4.088 4.470 -0.382 RESID 28 (S): C 173.632 173.632 173.871 -0.239 RESID 28 (S): CA 57.445 57.445 57.343 0.102 RESID 28 (S): CB 63.955 63.955 64.711 -0.756 RESID 28 (S): H 7.161 7.161 7.264 -0.103 RESID 29 (D): N 122.859 122.859 118.251 4.608 RESID 29 (D): HA 4.590 4.590 4.863 -0.273 RESID 29 (D): C 176.298 176.298 177.393 -1.095 RESID 29 (D): CA 54.109 54.109 54.954 -0.845 RESID 29 (D): CB 41.254 41.254 42.024 -0.770 RESID 29 (D): H 8.356 8.356 8.274 0.082 RESID 30 (V): N 119.305 119.305 120.952 -1.647 RESID 30 (V): HA 4.093 4.093 3.814 0.279 RESID 30 (V): C 176.189 176.189 177.140 -0.951 RESID 30 (V): CA 62.422 62.422 66.430 -4.008 RESID 30 (V): CB 33.194 33.194 30.864 2.330 RESID 30 (V): H 7.967 7.967 7.773 0.194 RESID 31 (E): N 124.780 124.780 117.815 6.965 RESID 31 (E): HA 4.295 4.295 4.546 -0.251 RESID 31 (E): C 176.499 176.499 178.092 -1.593 RESID 31 (E): CA 56.578 56.578 57.973 -1.395 RESID 31 (E): CB 30.343 30.343 28.707 1.636 RESID 31 (E): H 8.548 8.548 8.683 -0.135 RESID 32 (E): N 122.420 122.420 118.939 3.481 RESID 32 (E): HA 4.233 4.233 4.076 0.157 RESID 32 (E): C 176.164 176.164 177.169 -1.005 RESID 32 (E): CA 56.665 56.665 58.956 -2.291 RESID 32 (E): CB 30.498 30.498 29.773 0.726 RESID 32 (E): H 8.457 8.457 8.262 0.195 RESID 33 (N): N 119.783 119.783 115.049 4.734 RESID 33 (N): HA 4.689 4.689 4.860 -0.171 RESID 33 (N): C 174.996 174.996 175.468 -0.472 RESID 33 (N): CA 53.396 53.396 54.509 -1.113 RESID 33 (N): CB 38.999 38.999 40.471 -1.472 RESID 33 (N): H 8.529 8.529 7.852 0.677 RESID 34 (R): N 122.217 122.217 121.314 0.903 RESID 34 (R): HA 4.425 4.425 4.674 -0.249 RESID 34 (R): C 176.461 176.461 174.524 1.937 RESID 34 (R): CA 56.149 56.149 55.378 0.771 RESID 34 (R): CB 30.959 30.959 31.881 -0.922 RESID 34 (R): H 8.365 8.365 7.745 0.620 RESID 35 (T): N 115.986 115.986 113.427 2.559 RESID 35 (T): HA 4.328 4.328 4.727 -0.399 RESID 35 (T): C 174.409 174.409 173.962 0.447 RESID 35 (T): CA 62.108 62.108 60.871 1.236 RESID 35 (T): CB 69.854 69.854 69.694 0.160 RESID 35 (T): H 8.300 8.300 8.300 0.000 RESID 36 (E): N 123.177 123.177 126.380 -3.203 RESID 36 (E): HA 4.311 4.311 4.516 -0.205 RESID 36 (E): C 175.637 175.637 176.254 -0.617 RESID 36 (E): CA 56.354 56.354 56.295 0.059 RESID 36 (E): CB 30.431 30.431 30.858 -0.427 RESID 36 (E): H 8.423 8.423 8.926 -0.503 RESID 37 (A): N 126.240 126.240 126.034 0.206 RESID 37 (A): HA 4.611 4.611 4.337 0.274 RESID 37 (A): CA 50.603 50.603 51.394 -0.791 RESID 37 (A): CB 18.656 18.656 18.390 0.267 RESID 37 (A): H 8.321 8.321 8.170 0.151 RESID 38 (P): HA 4.427 4.427 4.435 -0.008 RESID 38 (P): C 177.061 177.061 176.724 0.337 RESID 38 (P): CA 63.229 63.229 62.325 0.904 RESID 38 (P): CB 32.216 32.216 32.513 -0.297 RESID 39 (E): N 121.250 121.250 116.680 4.570 RESID 39 (E): HA 4.298 4.298 4.178 0.120 RESID 39 (E): C 177.118 177.118 175.811 1.307 RESID 39 (E): CA 56.993 56.993 56.556 0.437 RESID 39 (E): CB 30.524 30.524 29.397 1.127 RESID 39 (E): H 8.648 8.648 8.570 0.078 RESID 40 (G): N 110.347 110.347 107.192 3.155 RESID 40 (G): C 174.654 174.654 174.123 0.531 RESID 40 (G): CA 45.645 45.645 44.666 0.979 RESID 40 (G): H 8.533 8.533 7.497 1.036 RESID 41 (T): N 113.025 113.025 114.342 -1.317 RESID 41 (T): HA 4.388 4.388 4.125 0.263 RESID 41 (T): C 175.573 175.573 175.383 0.190 RESID 41 (T): CA 62.426 62.426 64.741 -2.315 RESID 41 (T): CB 70.005 70.005 69.583 0.422 RESID 41 (T): H 8.229 8.229 8.001 0.228 RESID 42 (E): N 123.335 123.335 120.399 2.936 RESID 42 (E): HA 4.335 4.335 4.319 0.016 RESID 42 (E): C 177.283 177.283 177.930 -0.647 RESID 42 (E): CA 57.760 57.760 58.024 -0.264 RESID 42 (E): CB 29.844 29.844 29.607 0.237 RESID 42 (E): H 8.887 8.887 8.794 0.093 RESID 43 (S): N 115.443 115.443 116.203 -0.760 RESID 43 (S): HA 4.417 4.417 3.859 0.558 RESID 43 (S): C 175.798 175.798 175.975 -0.177 RESID 43 (S): CA 59.056 59.056 61.316 -2.260 RESID 43 (S): CB 63.783 63.783 62.717 1.066 RESID 43 (S): H 8.468 8.468 8.537 -0.069 RESID 44 (E): N 123.106 123.106 124.373 -1.267 RESID 44 (E): HA 3.992 3.992 3.878 0.114 RESID 44 (E): C 177.925 177.925 177.916 0.009 RESID 44 (E): CA 59.108 59.108 59.329 -0.221 RESID 44 (E): CB 29.565 29.565 28.964 0.601 RESID 44 (E): H 8.282 8.282 8.513 -0.231 RESID 45 (A): N 120.850 120.850 120.206 0.644 RESID 45 (A): HA 4.147 4.147 4.158 -0.011 RESID 45 (A): C 180.635 180.635 179.706 0.929 RESID 45 (A): CA 55.241 55.241 54.813 0.428 RESID 45 (A): CB 18.716 18.716 18.227 0.489 RESID 45 (A): H 8.233 8.233 7.848 0.385 RESID 46 (V): N 118.913 118.913 118.434 0.479 RESID 46 (V): HA 3.503 3.503 3.781 -0.278 RESID 46 (V): C 176.771 176.771 177.309 -0.538 RESID 46 (V): CA 66.229 66.229 65.335 0.894 RESID 46 (V): CB 31.865 31.865 31.859 0.006 RESID 46 (V): H 7.548 7.548 7.244 0.304 RESID 47 (K): N 117.935 117.935 118.441 -0.506 RESID 47 (K): HA 3.737 3.737 3.706 0.031 RESID 47 (K): C 178.951 178.951 178.813 0.138 RESID 47 (K): CA 59.828 59.828 59.196 0.632 RESID 47 (K): CB 32.573 32.573 31.621 0.952 RESID 47 (K): H 7.456 7.456 8.424 -0.968 RESID 48 (Q): N 116.287 116.287 118.552 -2.265 RESID 48 (Q): HA 3.717 3.717 3.925 -0.208 RESID 48 (Q): C 177.590 177.590 178.527 -0.937 RESID 48 (Q): CA 59.075 59.075 58.647 0.428 RESID 48 (Q): CB 28.165 28.165 28.196 -0.031 RESID 48 (Q): H 8.179 8.179 7.608 0.571 RESID 49 (A): N 120.449 120.449 122.161 -1.712 RESID 49 (A): HA 4.267 4.267 4.273 -0.006 RESID 49 (A): C 179.633 179.633 179.625 0.008 RESID 49 (A): CA 55.095 55.095 54.831 0.264 RESID 49 (A): CB 18.769 18.769 18.575 0.194 RESID 49 (A): H 7.814 7.814 7.678 0.136 RESID 50 (L): N 120.427 120.427 119.236 1.191 RESID 50 (L): HA 4.148 4.148 4.154 -0.007 RESID 50 (L): C 179.311 179.311 179.372 -0.061 RESID 50 (L): CA 58.647 58.647 58.032 0.615 RESID 50 (L): CB 42.388 42.388 41.476 0.912 RESID 50 (L): H 8.484 8.484 8.444 0.040 RESID 51 (R): N 118.902 118.902 118.017 0.885 RESID 51 (R): HA 3.819 3.819 4.178 -0.359 RESID 51 (R): C 178.533 178.533 178.685 -0.152 RESID 51 (R): CA 61.065 61.065 58.851 2.214 RESID 51 (R): CB 30.927 30.927 29.325 1.602 RESID 51 (R): H 8.254 8.254 7.939 0.315 RESID 52 (E): N 116.705 116.705 120.690 -3.985 RESID 52 (E): HA 4.174 4.174 4.176 -0.002 RESID 52 (E): C 180.043 180.043 178.786 1.257 RESID 52 (E): CA 59.602 59.602 59.014 0.588 RESID 52 (E): CB 29.710 29.710 29.329 0.381 RESID 52 (E): H 8.004 8.004 7.816 0.188 RESID 53 (A): N 123.844 123.844 122.250 1.594 RESID 53 (A): HA 4.498 4.498 4.632 -0.134 RESID 53 (A): C 181.211 181.211 179.935 1.276 RESID 53 (A): CA 55.332 55.332 55.030 0.302 RESID 53 (A): CB 19.172 19.172 18.939 0.233 RESID 53 (A): H 8.902 8.902 8.486 0.416 RESID 54 (G): N 107.440 107.440 107.241 0.199 RESID 54 (G): C 176.292 176.292 175.808 0.484 RESID 54 (G): CA 47.128 47.128 47.413 -0.285 RESID 54 (G): H 9.226 9.226 8.831 0.395 RESID 55 (D): N 124.089 124.089 122.005 2.084 RESID 55 (D): HA 4.554 4.554 4.713 -0.159 RESID 55 (D): C 179.131 179.131 178.636 0.495 RESID 55 (D): CA 57.971 57.971 58.044 -0.073 RESID 55 (D): CB 39.803 39.803 40.947 -1.145 RESID 55 (D): H 8.673 8.673 8.316 0.357 RESID 56 (E): N 121.669 121.669 119.158 2.511 RESID 56 (E): HA 4.173 4.173 4.168 0.005 RESID 56 (E): C 178.660 178.660 178.904 -0.244 RESID 56 (E): CA 59.685 59.685 58.957 0.728 RESID 56 (E): CB 29.569 29.569 29.716 -0.147 RESID 56 (E): H 8.282 8.282 7.703 0.579 RESID 57 (F): N 122.187 122.187 120.744 1.443 RESID 57 (F): HA 4.058 4.058 4.231 -0.173 RESID 57 (F): C 176.939 176.939 177.513 -0.574 RESID 57 (F): CA 62.544 62.544 61.724 0.820 RESID 57 (F): CB 40.424 40.424 39.348 1.076 RESID 57 (F): H 8.700 8.700 8.203 0.497 RESID 58 (E): N 118.258 118.258 118.880 -0.622 RESID 58 (E): HA 3.790 3.790 3.756 0.034 RESID 58 (E): C 177.688 177.688 178.578 -0.890 RESID 58 (E): CA 59.740 59.740 59.429 0.311 RESID 58 (E): CB 30.006 30.006 29.469 0.537 RESID 58 (E): H 8.695 8.695 8.287 0.408 RESID 59 (L): N 118.684 118.684 115.612 3.072 RESID 59 (L): HA 4.035 4.035 4.117 -0.082 RESID 59 (L): C 179.379 179.379 179.555 -0.176 RESID 59 (L): CA 58.034 58.034 57.603 0.431 RESID 59 (L): CB 42.266 42.266 41.382 0.884 RESID 59 (L): H 7.941 7.941 7.314 0.627 RESID 60 (R): N 117.228 117.228 119.821 -2.593 RESID 60 (R): HA 3.774 3.774 4.021 -0.247 RESID 60 (R): CA 58.716 58.716 59.027 -0.311 RESID 60 (R): CB 30.428 30.428 30.074 0.354 RESID 60 (R): H 7.587 7.587 7.951 -0.364 RESID 64 (A): N 121.699 121.699 121.038 0.661 RESID 64 (A): HA 4.379 4.379 4.407 -0.028 RESID 64 (A): CA 53.756 53.756 54.130 -0.374 RESID 64 (A): CB 19.538 19.538 19.485 0.053 RESID 64 (A): H 8.076 8.076 7.959 0.117 RESID 65 (F): N 115.362 115.362 118.098 -2.736 RESID 65 (F): C 176.282 176.282 176.451 -0.169 RESID 65 (F): CB 39.029 39.029 38.620 0.409 RESID 65 (F): H 8.191 8.191 9.064 -0.873 RESID 66 (S): N 115.192 115.192 113.321 1.871 RESID 66 (S): HA 4.331 4.331 3.992 0.339 RESID 66 (S): C 175.456 175.456 175.870 -0.414 RESID 66 (S): CA 60.574 60.574 59.397 1.177 RESID 66 (S): CB 63.361 63.361 63.459 -0.098 RESID 66 (S): H 7.835 7.835 7.592 0.243 RESID 67 (D): N 124.040 124.040 123.862 0.178 RESID 67 (D): HA 4.658 4.658 4.348 0.310 RESID 67 (D): C 177.566 177.566 178.680 -1.114 RESID 67 (D): CA 55.296 55.296 56.637 -1.341 RESID 67 (D): CB 40.578 40.578 40.456 0.122 RESID 67 (D): H 8.483 8.483 8.191 0.292 RESID 68 (L): N 122.447 122.447 119.714 2.733 RESID 68 (L): HA 4.033 4.033 4.125 -0.092 RESID 68 (L): C 179.266 179.266 178.289 0.977 RESID 68 (L): CA 58.413 58.413 57.008 1.405 RESID 68 (L): CB 43.054 43.054 41.329 1.725 RESID 68 (L): H 9.025 9.025 8.628 0.397 RESID 69 (T): N 110.572 110.572 112.454 -1.882 RESID 69 (T): HA 3.824 3.824 3.973 -0.149 RESID 69 (T): C 178.068 178.068 176.313 1.755 RESID 69 (T): CA 66.646 66.646 66.284 0.362 RESID 69 (T): CB 68.124 68.124 67.916 0.208 RESID 69 (T): H 9.007 9.007 7.976 1.031 RESID 70 (S): N 117.644 117.644 116.105 1.539 RESID 70 (S): HA 4.345 4.345 4.261 0.084 RESID 70 (S): C 178.468 178.468 176.247 2.221 RESID 70 (S): CA 61.140 61.140 60.535 0.605 RESID 70 (S): CB 62.779 62.779 62.770 0.008 RESID 70 (S): H 7.771 7.771 7.663 0.108 RESID 71 (Q): N 119.347 119.347 119.958 -0.611 RESID 71 (Q): HA 4.030 4.030 4.126 -0.096 RESID 71 (Q): C 177.013 177.013 177.854 -0.841 RESID 71 (Q): CA 58.318 58.318 58.266 0.052 RESID 71 (Q): H 7.937 7.937 7.499 0.438 RESID 72 (L): N 115.012 115.012 115.376 -0.364 RESID 72 (L): HA 4.327 4.327 4.207 0.120 RESID 72 (L): CA 54.491 54.491 55.999 -1.508 RESID 72 (L): CB 42.493 42.493 42.918 -0.425 RESID 72 (L): H 7.715 7.715 8.245 -0.530 RESID 73 (H): N 118.079 118.079 116.066 2.013 RESID 73 (H): HA 4.337 4.337 4.247 0.090 RESID 73 (H): C 174.826 174.826 174.443 0.383 RESID 73 (H): CA 56.188 56.188 56.027 0.161 RESID 73 (H): CB 27.203 27.203 27.742 -0.540 RESID 73 (H): H 7.586 7.586 7.643 -0.057 RESID 74 (I): N 118.488 118.488 122.064 -3.576 RESID 74 (I): HA 3.878 3.878 4.021 -0.143 RESID 74 (I): C 175.446 175.446 176.075 -0.629 RESID 74 (I): CA 62.196 62.196 62.561 -0.365 RESID 74 (I): CB 37.714 37.714 36.450 1.264 RESID 74 (I): H 8.404 8.404 7.909 0.495 RESID 75 (T): N 115.051 115.051 122.310 -7.259 RESID 75 (T): HA 4.981 4.981 4.751 0.230 RESID 75 (T): CA 59.156 59.156 58.882 0.274 RESID 75 (T): CB 71.031 71.031 70.216 0.815 RESID 75 (T): H 7.299 7.299 7.919 -0.620 RESID 76 (P): HA 4.377 4.377 4.220 0.157 RESID 76 (P): CA 67.039 67.039 63.232 3.807 RESID 76 (P): CB 31.560 31.560 32.133 -0.573 RESID 77 (G): C 175.290 175.290 176.118 -0.828 RESID 77 (G): CA 46.132 46.132 47.643 -1.511 RESID 78 (T): N 108.623 108.623 113.944 -5.321 RESID 78 (T): HA 4.875 4.875 4.184 0.691 RESID 78 (T): C 175.811 175.811 175.562 0.249 RESID 78 (T): CA 61.607 61.607 63.372 -1.765 RESID 78 (T): CB 69.835 69.835 67.788 2.047 RESID 78 (T): H 7.625 7.625 7.983 -0.358 RESID 79 (A): N 125.564 125.564 124.897 0.667 RESID 79 (A): HA 4.121 4.121 4.355 -0.234 RESID 79 (A): C 177.751 177.751 178.254 -0.503 RESID 79 (A): CA 56.441 56.441 53.845 2.596 RESID 79 (A): CB 20.440 20.440 17.946 2.494 RESID 79 (A): H 7.846 7.846 8.509 -0.663 RESID 80 (Y): N 117.955 117.955 119.002 -1.047 RESID 80 (Y): HA 2.830 2.830 4.102 -1.272 RESID 80 (Y): C 176.599 176.599 177.269 -0.670 RESID 80 (Y): CA 61.652 61.652 61.228 0.424 RESID 80 (Y): CB 37.164 37.164 38.278 -1.114 RESID 80 (Y): H 8.873 8.873 8.333 0.540 RESID 81 (Q): N 117.800 117.800 117.990 -0.190 RESID 81 (Q): HA 3.835 3.835 3.680 0.155 RESID 81 (Q): C 179.282 179.282 177.867 1.415 RESID 81 (Q): CA 59.293 59.293 58.543 0.750 RESID 81 (Q): CB 28.164 28.164 28.897 -0.733 RESID 81 (Q): H 8.079 8.079 7.656 0.423 RESID 82 (S): N 115.757 115.757 117.448 -1.691 RESID 82 (S): HA 4.281 4.281 4.147 0.134 RESID 82 (S): C 174.492 174.492 176.220 -1.728 RESID 82 (S): CA 62.989 62.989 61.933 1.056 RESID 82 (S): CB 63.270 63.270 63.352 -0.082 RESID 82 (S): H 7.853 7.853 7.694 0.159 RESID 83 (F): N 122.569 122.569 122.138 0.431 RESID 83 (F): HA 3.929 3.929 4.252 -0.323 RESID 83 (F): C 175.544 175.544 176.481 -0.937 RESID 83 (F): CA 62.815 62.815 59.256 3.559 RESID 83 (F): CB 39.957 39.957 39.379 0.578 RESID 83 (F): H 8.462 8.462 8.771 -0.309 RESID 84 (E): N 117.917 117.917 120.441 -2.524 RESID 84 (E): HA 3.473 3.473 3.458 0.015 RESID 84 (E): C 177.756 177.756 178.309 -0.553 RESID 84 (E): CA 59.323 59.323 59.877 -0.554 RESID 84 (E): CB 30.036 30.036 28.803 1.233 RESID 84 (E): H 8.582 8.582 7.852 0.730 RESID 85 (Q): N 116.900 116.900 116.896 0.004 RESID 85 (Q): HA 3.862 3.862 3.871 -0.009 RESID 85 (Q): C 179.119 179.119 178.427 0.692 RESID 85 (Q): CA 59.109 59.109 58.575 0.534 RESID 85 (Q): CB 28.635 28.635 28.620 0.015 RESID 85 (Q): H 7.818 7.818 7.589 0.229 RESID 86 (V): N 118.352 118.352 117.958 0.394 RESID 86 (V): HA 3.218 3.218 3.623 -0.405 RESID 86 (V): C 177.648 177.648 177.493 0.155 RESID 86 (V): CA 66.665 66.665 64.792 1.873 RESID 86 (V): CB 31.716 31.716 31.255 0.461 RESID 86 (V): H 7.657 7.657 6.745 0.912 RESID 87 (V): N 116.931 116.931 119.592 -2.661 RESID 87 (V): HA 3.153 3.153 3.403 -0.250 RESID 87 (V): C 176.859 176.859 177.065 -0.206 RESID 87 (V): CA 66.671 66.671 65.450 1.222 RESID 87 (V): CB 31.137 31.137 31.602 -0.465 RESID 87 (V): H 7.916 7.916 8.013 -0.097 RESID 88 (N): N 116.208 116.208 117.223 -1.015 RESID 88 (N): HA 4.319 4.319 4.446 -0.127 RESID 88 (N): C 178.461 178.461 177.292 1.169 RESID 88 (N): CA 55.193 55.193 56.660 -1.467 RESID 88 (N): CB 37.556 37.556 38.270 -0.714 RESID 88 (N): H 8.230 8.230 8.354 -0.124 RESID 89 (E): N 118.588 118.588 119.733 -1.145 RESID 89 (E): HA 4.026 4.026 3.825 0.201 RESID 89 (E): C 177.343 177.343 178.709 -1.366 RESID 89 (E): CA 58.465 58.465 58.301 0.164 RESID 89 (E): CB 29.973 29.973 28.925 1.048 RESID 89 (E): H 7.160 7.160 7.322 -0.162 RESID 90 (L): N 123.828 123.828 118.579 5.249 RESID 90 (L): HA 3.659 3.659 4.011 -0.352 RESID 90 (L): C 175.771 175.771 176.945 -1.174 RESID 90 (L): CA 57.819 57.819 57.193 0.626 RESID 90 (L): CB 42.350 42.350 41.245 1.105 RESID 90 (L): H 8.101 8.101 7.802 0.299 RESID 91 (F): N 108.652 108.652 112.763 -4.111 RESID 91 (F): HA 5.145 5.145 4.434 0.711 RESID 91 (F): C 177.362 177.362 176.130 1.232 RESID 91 (F): CA 56.742 56.742 57.969 -1.227 RESID 91 (F): CB 38.619 38.619 39.544 -0.925 RESID 91 (F): H 6.874 6.874 6.968 -0.094 RESID 92 (R): N 123.523 123.523 119.971 3.552 RESID 92 (R): HA 3.890 3.890 4.017 -0.127 RESID 92 (R): C 177.644 177.644 177.114 0.530 RESID 92 (R): CA 60.208 60.208 57.576 2.632 RESID 92 (R): CB 29.894 29.894 30.015 -0.121 RESID 92 (R): H 7.316 7.316 6.890 0.426 RESID 93 (D): N 113.434 113.434 120.511 -7.077 RESID 93 (D): HA 4.785 4.785 4.523 0.262 RESID 93 (D): C 175.715 175.715 174.852 0.863 RESID 93 (D): CA 52.755 52.755 54.089 -1.334 RESID 93 (D): CB 40.286 40.286 41.444 -1.158 RESID 93 (D): H 8.421 8.421 7.864 0.557 RESID 94 (G): N 107.775 107.775 107.315 0.460 RESID 94 (G): C 170.498 170.498 173.674 -3.176 RESID 94 (G): CA 44.900 44.900 44.311 0.589 RESID 94 (G): H 7.223 7.223 7.435 -0.212 RESID 95 (V): N 116.918 116.918 121.617 -4.699 RESID 95 (V): HA 3.629 3.629 3.642 -0.013 RESID 95 (V): C 174.179 174.179 174.864 -0.685 RESID 95 (V): CA 61.713 61.713 62.214 -0.501 RESID 95 (V): CB 34.267 34.267 29.187 5.080 RESID 95 (V): H 7.787 7.787 7.852 -0.065 RESID 96 (N): N 115.062 115.062 123.388 -8.326 RESID 96 (N): HA 3.972 3.972 4.907 -0.935 RESID 96 (N): C 174.675 174.675 176.055 -1.380 RESID 96 (N): CA 52.336 52.336 51.315 1.021 RESID 96 (N): CB 39.769 39.769 41.120 -1.351 RESID 96 (N): H 6.260 6.260 7.586 -1.326 RESID 97 (W): N 118.322 118.322 121.270 -2.948 RESID 97 (W): HA 3.820 3.820 4.296 -0.476 RESID 97 (W): C 178.521 178.521 178.292 0.229 RESID 97 (W): CA 60.648 60.648 59.824 0.824 RESID 97 (W): CB 31.880 31.880 29.547 2.333 RESID 97 (W): H 8.209 8.209 8.539 -0.330 RESID 98 (G): N 107.029 107.029 105.934 1.095 RESID 98 (G): C 176.745 176.745 175.436 1.309 RESID 98 (G): CA 47.736 47.736 46.492 1.244 RESID 98 (G): H 8.659 8.659 8.592 0.067 RESID 99 (R): N 120.209 120.209 122.696 -2.487 RESID 99 (R): HA 3.772 3.772 4.143 -0.371 RESID 99 (R): C 177.862 177.862 178.317 -0.455 RESID 99 (R): CA 60.009 60.009 58.317 1.692 RESID 99 (R): CB 31.624 31.624 29.716 1.908 RESID 99 (R): H 8.456 8.456 8.235 0.221 RESID 100 (I): N 120.631 120.631 119.817 0.814 RESID 100 (I): HA 3.957 3.957 3.707 0.250 RESID 100 (I): C 177.971 177.971 177.772 0.199 RESID 100 (I): CA 67.558 67.558 65.166 2.392 RESID 100 (I): CB 37.609 37.609 38.070 -0.461 RESID 100 (I): H 7.877 7.877 7.544 0.333 RESID 101 (V): N 122.801 122.801 120.450 2.351 RESID 101 (V): HA 3.428 3.428 3.589 -0.161 RESID 101 (V): C 178.379 178.379 177.380 0.999 RESID 101 (V): CA 68.274 68.274 67.059 1.215 RESID 101 (V): CB 31.354 31.354 31.127 0.227 RESID 101 (V): H 8.473 8.473 7.654 0.819 RESID 102 (A): N 123.570 123.570 122.445 1.125 RESID 102 (A): HA 2.861 2.861 2.730 0.131 RESID 102 (A): C 177.551 177.551 178.827 -1.276 RESID 102 (A): CA 55.180 55.180 54.589 0.591 RESID 102 (A): CB 19.385 19.385 17.487 1.898 RESID 102 (A): H 8.161 8.161 7.711 0.450 RESID 103 (F): N 119.592 119.592 119.279 0.313 RESID 103 (F): HA 3.928 3.928 4.180 -0.252 RESID 103 (F): C 176.397 176.397 177.336 -0.939 RESID 103 (F): CA 61.015 61.015 61.242 -0.228 RESID 103 (F): CB 39.026 39.026 38.879 0.147 RESID 103 (F): H 8.214 8.214 7.641 0.573 RESID 104 (F): N 119.761 119.761 118.076 1.685 RESID 104 (F): HA 3.392 3.392 3.680 -0.288 RESID 104 (F): C 177.642 177.642 177.610 0.032 RESID 104 (F): CA 63.021 63.021 60.771 2.250 RESID 104 (F): CB 37.279 37.279 37.599 -0.320 RESID 104 (F): H 8.273 8.273 8.116 0.157 RESID 105 (S): N 114.438 114.438 116.437 -1.999 RESID 105 (S): HA 4.451 4.451 4.256 0.195 RESID 105 (S): C 177.361 177.361 176.665 0.696 RESID 105 (S): CA 63.513 63.513 62.367 1.146 RESID 105 (S): CB 63.541 63.541 62.557 0.984 RESID 105 (S): H 8.561 8.561 8.270 0.291 RESID 106 (F): N 123.952 123.952 120.256 3.696 RESID 106 (F): HA 4.243 4.243 4.518 -0.275 RESID 106 (F): C 175.910 175.910 178.391 -2.481 RESID 106 (F): CA 60.766 60.766 60.208 0.558 RESID 106 (F): CB 39.252 39.252 38.434 0.818 RESID 106 (F): H 9.080 9.080 8.501 0.579 RESID 107 (G): N 106.596 106.596 107.487 -0.891 RESID 107 (G): C 176.343 176.343 176.046 0.297 RESID 107 (G): CA 48.122 48.122 46.395 1.727 RESID 107 (G): H 8.066 8.066 8.303 -0.237 RESID 108 (G): N 107.141 107.141 109.332 -2.191 RESID 108 (G): C 174.278 174.278 175.621 -1.343 RESID 108 (G): CA 47.982 47.982 46.492 1.490 RESID 108 (G): H 8.920 8.920 8.537 0.383 RESID 109 (A): N 124.542 124.542 124.076 0.466 RESID 109 (A): HA 4.177 4.177 4.208 -0.031 RESID 109 (A): C 180.616 180.616 178.851 1.765 RESID 109 (A): CA 55.013 55.013 54.642 0.370 RESID 109 (A): CB 18.530 18.530 18.690 -0.160 RESID 109 (A): H 8.203 8.203 8.354 -0.151 RESID 110 (L): N 118.736 118.736 120.455 -1.719 RESID 110 (L): HA 3.827 3.827 4.113 -0.286 RESID 110 (L): C 179.522 179.522 178.524 0.998 RESID 110 (L): CA 57.497 57.497 57.563 -0.066 RESID 110 (L): CB 42.141 42.141 40.640 1.501 RESID 110 (L): H 8.374 8.374 8.007 0.367 RESID 111 (C): N 119.289 119.289 118.470 0.819 RESID 111 (C): HA 3.768 3.768 3.906 -0.138 RESID 111 (C): C 175.619 175.619 177.017 -1.398 RESID 111 (C): CA 64.636 64.636 63.289 1.347 RESID 111 (C): CB 26.766 26.766 27.184 -0.418 RESID 111 (C): H 8.229 8.229 7.937 0.292 RESID 112 (V): N 118.073 118.073 119.779 -1.706 RESID 112 (V): HA 3.404 3.404 3.590 -0.186 RESID 112 (V): C 177.553 177.553 178.536 -0.983 RESID 112 (V): CA 67.345 67.345 66.271 1.074 RESID 112 (V): CB 32.017 32.017 31.157 0.860 RESID 112 (V): H 7.997 7.997 7.611 0.386 RESID 113 (E): N 119.385 119.385 119.665 -0.280 RESID 113 (E): HA 4.131 4.131 4.064 0.067 RESID 113 (E): C 178.344 178.344 179.415 -1.071 RESID 113 (E): CA 59.523 59.523 58.986 0.537 RESID 113 (E): CB 29.702 29.702 28.631 1.071 RESID 113 (E): H 8.224 8.224 8.817 -0.593 RESID 114 (S): N 113.849 113.849 115.769 -1.920 RESID 114 (S): HA 3.837 3.837 4.236 -0.399 RESID 114 (S): C 175.558 175.558 176.146 -0.588 RESID 114 (S): CA 63.694 63.694 61.885 1.809 RESID 114 (S): CB 62.035 62.035 62.974 -0.939 RESID 114 (S): H 7.843 7.843 7.732 0.111 RESID 115 (V): N 121.112 121.112 122.228 -1.116 RESID 115 (V): HA 3.165 3.165 3.353 -0.188 RESID 115 (V): C 175.578 175.578 177.760 -2.182 RESID 115 (V): CA 66.823 66.823 66.565 0.258 RESID 115 (V): CB 31.518 31.518 31.103 0.415 RESID 115 (V): H 7.258 7.258 7.624 -0.366 RESID 116 (D): N 122.079 122.079 121.502 0.577 RESID 116 (D): HA 4.394 4.394 4.300 0.094 RESID 116 (D): C 177.940 177.940 177.158 0.782 RESID 116 (D): CA 57.524 57.524 57.073 0.451 RESID 116 (D): CB 41.438 41.438 40.889 0.548 RESID 116 (D): H 8.130 8.130 8.586 -0.456 RESID 117 (K): N 115.679 115.679 117.551 -1.872 RESID 117 (K): HA 4.457 4.457 4.402 0.055 RESID 117 (K): C 175.154 175.154 175.353 -0.199 RESID 117 (K): CA 55.119 55.119 54.970 0.149 RESID 117 (K): CB 31.742 31.742 31.520 0.222 RESID 117 (K): H 7.784 7.784 7.438 0.346 RESID 118 (E): N 113.466 113.466 115.713 -2.247 RESID 118 (E): HA 4.017 4.017 3.834 0.183 RESID 118 (E): C 176.099 176.099 175.745 0.354 RESID 118 (E): CA 58.048 58.048 57.368 0.680 RESID 118 (E): CB 26.576 26.576 27.039 -0.463 RESID 118 (E): H 7.853 7.853 8.069 -0.216 RESID 119 (M): N 119.276 119.276 115.955 3.321 RESID 119 (M): HA 4.835 4.835 4.627 0.208 RESID 119 (M): C 176.788 176.788 176.106 0.682 RESID 119 (M): CA 53.897 53.897 54.268 -0.371 RESID 119 (M): CB 33.223 33.223 32.787 0.436 RESID 119 (M): H 8.730 8.730 8.303 0.427 RESID 120 (Q): N 119.394 119.394 119.920 -0.526 RESID 120 (Q): HA 3.458 3.458 3.747 -0.289 RESID 120 (Q): C 177.221 177.221 177.200 0.021 RESID 120 (Q): CA 60.119 60.119 58.463 1.656 RESID 120 (Q): CB 27.740 27.740 27.305 0.435 RESID 120 (Q): H 8.922 8.922 8.283 0.639 RESID 121 (V): N 118.291 118.291 115.764 2.527 RESID 121 (V): HA 4.065 4.065 3.854 0.211 RESID 121 (V): C 177.440 177.440 176.946 0.494 RESID 121 (V): CA 63.567 63.567 64.174 -0.606 RESID 121 (V): CB 31.508 31.508 31.147 0.361 RESID 121 (V): H 7.959 7.959 7.486 0.473 RESID 122 (L): N 116.050 116.050 120.151 -4.101 RESID 122 (L): HA 3.890 3.890 4.247 -0.357 RESID 122 (L): C 177.909 177.909 178.888 -0.979 RESID 122 (L): CA 55.921 55.921 57.074 -1.153 RESID 122 (L): CB 41.909 41.909 40.108 1.801 RESID 122 (L): H 8.003 8.003 8.100 -0.097 RESID 123 (V): N 119.994 119.994 120.251 -0.257 RESID 123 (V): HA 3.343 3.343 3.558 -0.215 RESID 123 (V): C 176.881 176.881 178.394 -1.513 RESID 123 (V): CA 68.195 68.195 66.984 1.211 RESID 123 (V): CB 31.126 31.126 30.707 0.419 RESID 123 (V): H 7.433 7.433 7.285 0.148 RESID 124 (S): N 110.534 110.534 114.197 -3.663 RESID 124 (S): HA 3.924 3.924 4.288 -0.364 RESID 124 (S): C 177.355 177.355 176.764 0.591 RESID 124 (S): CA 61.195 61.195 61.399 -0.204 RESID 124 (S): CB 62.466 62.466 62.960 -0.494 RESID 124 (S): H 8.579 8.579 8.016 0.563 RESID 125 (R): N 121.901 121.901 121.407 0.494 RESID 125 (R): HA 3.604 3.604 4.037 -0.433 RESID 125 (R): C 175.053 175.053 178.633 -3.580 RESID 125 (R): CA 58.541 58.541 59.414 -0.873 RESID 125 (R): CB 29.283 29.283 30.164 -0.881 RESID 125 (R): H 6.537 6.537 7.250 -0.713 RESID 126 (I): N 118.185 118.185 119.333 -1.148 RESID 126 (I): HA 2.754 2.754 2.244 0.510 RESID 126 (I): C 177.944 177.944 176.964 0.980 RESID 126 (I): CA 65.013 65.013 64.750 0.263 RESID 126 (I): CB 38.037 38.037 37.308 0.729 RESID 126 (I): H 8.138 8.138 8.450 -0.312 RESID 127 (A): N 118.582 118.582 119.798 -1.216 RESID 127 (A): HA 3.847 3.847 3.792 0.055 RESID 127 (A): C 179.165 179.165 179.092 0.073 RESID 127 (A): CA 55.139 55.139 54.778 0.361 RESID 127 (A): CB 18.756 18.756 17.778 0.978 RESID 127 (A): H 7.372 7.372 7.484 -0.112 RESID 128 (A): N 120.589 120.589 122.547 -1.958 RESID 128 (A): HA 4.181 4.181 4.066 0.115 RESID 128 (A): C 180.820 180.820 179.189 1.631 RESID 128 (A): CA 55.222 55.222 55.230 -0.008 RESID 128 (A): CB 17.855 17.855 18.661 -0.806 RESID 128 (A): H 7.119 7.119 7.460 -0.341 RESID 129 (W): N 121.711 121.711 116.000 5.711 RESID 129 (W): HA 4.743 4.743 4.795 -0.052 RESID 129 (W): C 181.445 181.445 178.791 2.654 RESID 129 (W): CA 57.997 57.997 57.968 0.029 RESID 129 (W): CB 28.592 28.592 28.998 -0.406 RESID 129 (W): H 8.934 8.934 7.188 1.746 RESID 130 (M): N 117.930 117.930 122.132 -4.202 RESID 130 (M): HA 4.382 4.382 4.401 -0.019 RESID 130 (M): C 177.758 177.758 178.714 -0.956 RESID 130 (M): CA 60.286 60.286 59.197 1.089 RESID 130 (M): CB 35.403 35.403 31.248 4.155 RESID 130 (M): H 9.051 9.051 8.207 0.844 RESID 131 (A): N 121.765 121.765 120.720 1.045 RESID 131 (A): HA 4.042 4.042 4.272 -0.230 RESID 131 (A): C 179.025 179.025 179.749 -0.724 RESID 131 (A): CA 56.362 56.362 55.181 1.181 RESID 131 (A): CB 17.704 17.704 18.387 -0.683 RESID 131 (A): H 8.563 8.563 7.947 0.616 RESID 132 (T): N 115.132 115.132 117.350 -2.218 RESID 132 (T): HA 4.081 4.081 4.044 0.037 RESID 132 (T): C 176.164 176.164 176.593 -0.429 RESID 132 (T): CA 67.292 67.292 68.016 -0.724 RESID 132 (T): CB 69.246 69.246 68.845 0.401 RESID 132 (T): H 8.756 8.756 8.273 0.483 RESID 133 (Y): N 122.937 122.937 121.965 0.972 RESID 133 (Y): HA 4.181 4.181 4.334 -0.153 RESID 133 (Y): C 179.166 179.166 178.199 0.967 RESID 133 (Y): CA 63.809 63.809 62.383 1.425 RESID 133 (Y): CB 39.222 39.222 38.292 0.930 RESID 133 (Y): H 8.286 8.286 8.920 -0.634 RESID 134 (L): N 119.448 119.448 120.638 -1.190 RESID 134 (L): HA 3.861 3.861 3.755 0.106 RESID 134 (L): C 177.704 177.704 178.572 -0.868 RESID 134 (L): CA 59.294 59.294 58.255 1.039 RESID 134 (L): CB 42.794 42.794 41.997 0.797 RESID 134 (L): H 8.719 8.719 8.282 0.437 RESID 135 (N): N 116.570 116.570 117.059 -0.489 RESID 135 (N): HA 4.351 4.351 4.436 -0.085 RESID 135 (N): C 176.527 176.527 177.130 -0.603 RESID 135 (N): CA 56.669 56.669 56.553 0.116 RESID 135 (N): CB 39.248 39.248 38.541 0.707 RESID 135 (N): H 8.496 8.496 8.569 -0.073 RESID 136 (D): N 115.542 115.542 116.917 -1.375 RESID 136 (D): HA 4.359 4.359 4.494 -0.135 RESID 136 (D): C 177.386 177.386 177.624 -0.238 RESID 136 (D): CA 56.382 56.382 56.415 -0.033 RESID 136 (D): CB 40.841 40.841 41.725 -0.884 RESID 136 (D): H 8.573 8.573 8.319 0.254 RESID 137 (H): N 113.432 113.432 116.868 -3.436 RESID 137 (H): HA 4.582 4.582 4.506 0.076 RESID 137 (H): C 175.878 175.878 177.259 -1.381 RESID 137 (H): CA 56.628 56.628 58.924 -2.296 RESID 137 (H): CB 30.913 30.913 31.601 -0.688 RESID 137 (H): H 7.957 7.957 7.957 -0.000 RESID 138 (L): N 117.772 117.772 119.839 -2.067 RESID 138 (L): HA 4.454 4.454 4.299 0.155 RESID 138 (L): C 177.099 177.099 178.381 -1.282 RESID 138 (L): CA 55.938 55.938 56.531 -0.593 RESID 138 (L): CB 43.158 43.158 42.327 0.831 RESID 138 (L): H 7.235 7.235 7.925 -0.690 RESID 139 (E): N 121.781 121.781 120.982 0.799 RESID 139 (E): HA 4.278 4.278 4.060 0.218 RESID 139 (E): CA 60.970 60.970 61.959 -0.989 RESID 139 (E): CB 27.733 27.733 27.938 -0.205 RESID 139 (E): H 8.691 8.691 8.857 -0.166 RESID 140 (P): HA 4.213 4.213 4.226 -0.013 RESID 140 (P): C 179.202 179.202 178.272 0.930 RESID 140 (P): CA 66.515 66.515 65.584 0.931 RESID 140 (P): CB 30.826 30.826 31.341 -0.515 RESID 141 (W): N 117.988 117.988 119.338 -1.350 RESID 141 (W): HA 3.845 3.845 4.227 -0.382 RESID 141 (W): C 179.330 179.330 178.270 1.060 RESID 141 (W): CA 62.305 62.305 60.161 2.144 RESID 141 (W): CB 28.901 28.901 29.369 -0.468 RESID 141 (W): H 7.126 7.126 7.577 -0.451 RESID 142 (I): N 122.780 122.780 118.729 4.051 RESID 142 (I): HA 2.866 2.866 3.212 -0.346 RESID 142 (I): C 179.071 179.071 178.797 0.274 RESID 142 (I): CA 66.268 66.268 65.414 0.854 RESID 142 (I): CB 38.412 38.412 37.564 0.848 RESID 142 (I): H 8.451 8.451 8.746 -0.295 RESID 143 (Q): N 116.654 116.654 117.497 -0.843 RESID 143 (Q): HA 3.921 3.921 4.027 -0.106 RESID 143 (Q): C 179.269 179.269 178.826 0.443 RESID 143 (Q): CA 58.567 58.567 58.316 0.251 RESID 143 (Q): CB 28.166 28.166 27.873 0.293 RESID 143 (Q): H 8.579 8.579 8.037 0.542 RESID 144 (E): N 119.086 119.086 118.995 0.091 RESID 144 (E): HA 4.118 4.118 4.053 0.065 RESID 144 (E): C 176.687 176.687 177.276 -0.589 RESID 144 (E): CA 57.752 57.752 58.326 -0.574 RESID 144 (E): CB 30.029 30.029 28.827 1.202 RESID 144 (E): H 7.515 7.515 7.813 -0.298 RESID 145 (N): N 117.324 117.324 114.368 2.956 RESID 145 (N): HA 4.480 4.480 4.796 -0.316 RESID 145 (N): C 173.814 173.814 174.940 -1.126 RESID 145 (N): CA 53.672 53.672 53.273 0.399 RESID 145 (N): CB 38.365 38.365 39.778 -1.413 RESID 145 (N): H 7.157 7.157 7.816 -0.659 RESID 146 (G): N 105.257 105.257 107.284 -2.027 RESID 146 (G): C 176.096 176.096 173.922 2.174 RESID 146 (G): CA 45.781 45.781 45.126 0.655 RESID 146 (G): H 7.477 7.477 7.754 -0.277 RESID 147 (G): N 108.817 108.817 107.967 0.850 RESID 147 (G): C 173.415 173.415 174.263 -0.848 RESID 147 (G): CA 44.737 44.737 44.555 0.182 RESID 147 (G): H 8.591 8.591 7.766 0.825 RESID 148 (W): N 118.448 118.448 121.931 -3.483 RESID 148 (W): HA 4.475 4.475 4.242 0.233 RESID 148 (W): C 178.505 178.505 177.645 0.860 RESID 148 (W): CA 60.582 60.582 60.415 0.167 RESID 148 (W): CB 29.869 29.869 29.637 0.232 RESID 148 (W): H 8.760 8.760 9.019 -0.259 RESID 149 (D): N 118.019 118.019 116.874 1.145 RESID 149 (D): HA 4.447 4.447 4.335 0.112 RESID 149 (D): C 179.704 179.704 177.882 1.822 RESID 149 (D): CA 57.923 57.923 57.251 0.672 RESID 149 (D): CB 40.560 40.560 39.611 0.949 RESID 149 (D): H 8.884 8.884 8.940 -0.056 RESID 150 (T): N 117.895 117.895 115.981 1.914 RESID 150 (T): HA 4.013 4.013 4.113 -0.100 RESID 150 (T): C 174.999 174.999 175.856 -0.857 RESID 150 (T): CA 66.716 66.716 66.265 0.451 RESID 150 (T): CB 68.405 68.405 68.544 -0.139 RESID 150 (T): H 7.629 7.629 7.441 0.188 RESID 151 (F): N 122.344 122.344 121.766 0.578 RESID 151 (F): HA 3.122 3.122 3.660 -0.538 RESID 151 (F): C 176.998 176.998 176.529 0.469 RESID 151 (F): CA 62.525 62.525 60.454 2.071 RESID 151 (F): CB 38.307 38.307 38.445 -0.138 RESID 151 (F): H 6.603 6.603 7.079 -0.476 RESID 152 (V): N 118.294 118.294 120.180 -1.886 RESID 152 (V): HA 3.101 3.101 3.443 -0.342 RESID 152 (V): C 178.490 178.490 178.375 0.115 RESID 152 (V): CA 67.028 67.028 66.390 0.638 RESID 152 (V): CB 31.872 31.872 30.766 1.106 RESID 152 (V): H 8.111 8.111 7.778 0.333 RESID 153 (E): N 121.030 121.030 119.569 1.461 RESID 153 (E): HA 3.919 3.919 3.941 -0.022 RESID 153 (E): C 178.373 178.373 178.764 -0.391 RESID 153 (E): CA 59.578 59.578 59.246 0.332 RESID 153 (E): CB 29.661 29.661 29.364 0.297 RESID 153 (E): H 7.620 7.620 7.829 -0.209 RESID 154 (L): N 116.604 116.604 118.439 -1.835 RESID 154 (L): HA 4.047 4.047 4.147 -0.100 RESID 154 (L): C 178.629 178.629 178.278 0.351 RESID 154 (L): CA 56.711 56.711 57.477 -0.766 RESID 154 (L): CB 44.812 44.812 42.604 2.208 RESID 154 (L): H 7.638 7.638 7.921 -0.283 RESID 155 (Y): N 114.594 114.594 116.983 -2.389 RESID 155 (Y): HA 4.191 4.191 4.549 -0.358 RESID 155 (Y): C 176.318 176.318 175.761 0.557 RESID 155 (Y): CA 59.639 59.639 56.972 2.667 RESID 155 (Y): CB 39.265 39.265 39.315 -0.050 RESID 155 (Y): H 8.410 8.410 8.119 0.291 RESID 156 (G): N 109.181 109.181 107.694 1.487 RESID 156 (G): C 173.651 173.651 173.272 0.379 RESID 156 (G): CA 45.568 45.568 44.154 1.414 RESID 156 (G): H 8.291 8.291 7.548 0.743 RESID 157 (N): N 118.723 118.723 117.674 1.049 RESID 157 (N): HA 4.643 4.643 4.491 0.152 RESID 157 (N): C 175.375 175.375 175.221 0.154 RESID 157 (N): CA 53.565 53.565 53.491 0.074 RESID 157 (N): CB 38.873 38.873 38.495 0.378 RESID 157 (N): H 8.696 8.696 8.585 0.111 RESID 158 (N): N 119.472 119.472 125.664 -6.192 RESID 158 (N): HA 4.646 4.646 4.638 0.008 RESID 158 (N): C 178.083 178.083 176.419 1.664 RESID 158 (N): CA 53.748 53.748 55.056 -1.308 RESID 158 (N): CB 39.095 39.095 38.081 1.014 RESID 158 (N): H 8.624 8.624 8.765 -0.141 RESID 159 (A): N 123.431 123.431 122.844 0.587 RESID 159 (A): HA 4.169 4.169 3.991 0.178 RESID 159 (A): C 175.014 175.014 178.264 -3.250 RESID 159 (A): CA 53.813 53.813 54.949 -1.136 RESID 159 (A): CB 19.155 19.155 18.461 0.694 RESID 159 (A): H 8.122 8.122 8.349 -0.227 RESID 160 (A): N 121.756 121.756 119.249 2.507 RESID 160 (A): HA 4.244 4.244 4.380 -0.136 RESID 160 (A): C 177.689 177.689 179.254 -1.565 RESID 160 (A): CA 53.292 53.292 53.507 -0.215 RESID 160 (A): CB 18.921 18.921 18.781 0.140 RESID 160 (A): H 8.267 8.267 7.887 0.380 RESID 161 (A): N 122.470 122.470 122.096 0.374 RESID 161 (A): HA 4.182 4.182 3.845 0.337 RESID 161 (A): C 178.467 178.467 179.415 -0.948 RESID 161 (A): CA 53.662 53.662 55.273 -1.611 RESID 161 (A): CB 19.216 19.216 18.497 0.719 RESID 161 (A): H 8.016 8.016 8.366 -0.350 RESID 162 (E): N 118.796 118.796 117.689 1.107 RESID 162 (E): HA 4.175 4.175 4.003 0.172 RESID 162 (E): C 177.015 177.015 178.984 -1.969 RESID 162 (E): CA 57.700 57.700 58.847 -1.147 RESID 162 (E): CB 29.955 29.955 29.461 0.494 RESID 162 (E): H 8.317 8.317 8.060 0.257 RESID 163 (S): N 115.527 115.527 115.847 -0.320 RESID 163 (S): HA 4.379 4.379 4.224 0.155 RESID 163 (S): C 174.861 174.861 175.976 -1.115 RESID 163 (S): CA 59.413 59.413 61.474 -2.061 RESID 163 (S): CB 63.569 63.569 63.028 0.541 RESID 163 (S): H 8.153 8.153 7.938 0.215 RESID 164 (R): N 122.191 122.191 118.319 3.872 RESID 164 (R): HA 4.324 4.324 4.418 -0.094 RESID 164 (R): CA 56.755 56.755 56.256 0.499 RESID 164 (R): CB 30.636 30.636 30.288 0.348 RESID 164 (R): H 8.052 8.052 7.748 0.304 RESID 165 (K): N 121.375 121.375 121.003 0.372 RESID 165 (K): HA 4.254 4.254 4.227 0.027 RESID 165 (K): CA 57.334 57.334 58.278 -0.944 RESID 165 (K): CB 32.996 32.996 32.330 0.666 RESID 165 (K): H 8.153 8.153 7.522 0.631 RESID 166 (G): N 109.574 109.574 107.564 2.010 RESID 166 (G): C 176.210 176.210 175.900 0.310 RESID 166 (G): CA 45.768 45.768 47.389 -1.621 RESID 166 (G): H 8.467 8.467 7.867 0.600 RESID 167 (Q): N 119.816 119.816 118.246 1.570 RESID 167 (Q): HA 4.315 4.315 4.119 0.196 RESID 167 (Q): CA 56.242 56.242 57.910 -1.668 RESID 167 (Q): CB 29.532 29.532 28.176 1.356 RESID 167 (Q): H 8.156 8.156 8.183 -0.027 RESID 168 (E): N 121.814 121.814 120.125 1.689 RESID 168 (E): HA 4.221 4.221 4.160 0.061 RESID 168 (E): CA 57.379 57.379 57.009 0.370 RESID 168 (E): CB 30.090 30.090 29.403 0.687 RESID 168 (E): H 8.551 8.551 7.907 0.644 RESID 169 (R): N 121.365 121.365 118.864 2.501 RESID 169 (R): HA 4.424 4.424 4.238 0.186 RESID 169 (R): CA 56.261 56.261 58.232 -1.971 RESID 169 (R): CB 30.948 30.948 30.388 0.560 RESID 169 (R): H 8.300 8.300 7.684 0.616 RESID 170 (L): N 123.133 123.133 117.729 5.404 RESID 170 (L): HA 4.305 4.305 4.398 -0.093 RESID 170 (L): CA 55.390 55.390 55.049 0.341 RESID 170 (L): CB 42.448 42.448 42.136 0.312 RESID 170 (L): H 8.194 8.194 7.304 0.890 N HA C CA CB H RESID 4 (S): 2.946 0.086 0.317 -1.095 0.665 0.131 RESID 5 (N): 2.261 -0.448 -0.868 0.738 0.298 0.740 RESID 6 (R): -0.644 -0.141 -0.620 0.730 ----- 0.679 RESID 7 (E): -1.792 0.031 0.499 0.006 0.610 0.417 RESID 8 (L): 1.580 0.149 -0.159 1.168 1.219 0.450 RESID 9 (V): -0.414 -0.235 2.145 2.830 0.757 0.308 RESID 10 (V): -3.941 -0.370 1.135 -0.296 0.418 -0.052 RESID 11 (D): 1.779 -0.051 -0.773 1.378 2.718 -0.042 RESID 12 (F): 0.793 -0.203 0.898 1.723 0.930 1.050 RESID 13 (L): -3.267 0.106 0.592 -0.420 0.116 0.123 RESID 14 (S): -0.388 0.105 0.610 1.044 -0.571 0.018 RESID 15 (Y): 2.578 0.153 0.653 -0.233 0.139 0.295 RESID 16 (K): 3.102 -0.135 1.943 0.050 -1.999 0.640 RESID 17 (L): -0.813 -0.295 -1.866 2.350 0.416 0.733 RESID 18 (S): 2.920 0.512 2.396 0.115 -0.128 0.729 RESID 19 (Q): 5.674 -0.169 0.699 0.820 0.856 -0.225 RESID 20 (K): -0.945 -0.097 -1.760 -1.613 -0.864 -0.434 RESID 21 (G): -1.468 ----- 0.149 0.345 ----- -0.454 RESID 22 (Y): 0.573 0.263 0.701 -1.348 -1.121 -0.440 RESID 23 (S): 0.269 0.160 -0.180 1.274 0.227 0.072 RESID 24 (W): -1.252 -0.201 -0.377 0.204 0.960 -0.115 RESID 25 (S): -4.164 1.239 -1.015 0.463 1.057 0.430 RESID 26 (Q): -0.375 -0.034 -0.050 -0.568 0.612 -0.893 RESID 27 (F): 1.329 -0.090 0.368 0.601 1.516 -0.055 RESID 28 (S): -1.787 -0.382 -0.239 0.102 -0.756 -0.103 RESID 29 (D): 4.608 -0.273 -1.095 -0.845 -0.770 0.082 RESID 30 (V): -1.647 0.279 -0.951 -4.008 2.330 0.194 RESID 31 (E): 6.965 -0.251 -1.593 -1.395 1.636 -0.135 RESID 32 (E): 3.481 0.157 -1.005 -2.291 0.726 0.195 RESID 33 (N): 4.734 -0.171 -0.472 -1.113 -1.472 0.677 RESID 34 (R): 0.903 -0.249 1.937 0.771 -0.922 0.620 RESID 35 (T): 2.559 -0.399 0.447 1.236 0.160 0.000 RESID 36 (E): -3.203 -0.205 -0.617 0.059 -0.427 -0.503 RESID 37 (A): 0.206 0.274 ----- -0.791 0.267 0.151 RESID 38 (P): ----- -0.008 0.337 0.904 -0.297 ----- RESID 39 (E): 4.570 0.120 1.307 0.437 1.127 0.078 RESID 40 (G): 3.155 ----- 0.531 0.979 ----- 1.036 RESID 41 (T): -1.317 0.263 0.190 -2.315 0.422 0.228 RESID 42 (E): 2.936 0.016 -0.647 -0.264 0.237 0.093 RESID 43 (S): -0.760 0.558 -0.177 -2.260 1.066 -0.069 RESID 44 (E): -1.267 0.114 0.009 -0.221 0.601 -0.231 RESID 45 (A): 0.644 -0.011 0.929 0.428 0.489 0.385 RESID 46 (V): 0.479 -0.278 -0.538 0.894 0.006 0.304 RESID 47 (K): -0.506 0.031 0.138 0.632 0.952 -0.968 RESID 48 (Q): -2.265 -0.208 -0.937 0.428 -0.031 0.571 RESID 49 (A): -1.712 -0.006 0.008 0.264 0.194 0.136 RESID 50 (L): 1.191 -0.007 -0.061 0.615 0.912 0.040 RESID 51 (R): 0.885 -0.359 -0.152 2.214 1.602 0.315 RESID 52 (E): -3.985 -0.002 1.257 0.588 0.381 0.188 RESID 53 (A): 1.594 -0.134 1.276 0.302 0.233 0.416 RESID 54 (G): 0.199 ----- 0.484 -0.285 ----- 0.395 RESID 55 (D): 2.084 -0.159 0.495 -0.073 -1.145 0.357 RESID 56 (E): 2.511 0.005 -0.244 0.728 -0.147 0.579 RESID 57 (F): 1.443 -0.173 -0.574 0.820 1.076 0.497 RESID 58 (E): -0.622 0.034 -0.890 0.311 0.537 0.408 RESID 59 (L): 3.072 -0.082 -0.176 0.431 0.884 0.627 RESID 60 (R): -2.593 -0.247 ----- -0.311 0.354 -0.364 RESID 64 (A): 0.661 -0.028 ----- -0.374 0.053 0.117 RESID 65 (F): -2.736 ----- -0.169 ----- 0.409 -0.873 RESID 66 (S): 1.871 0.339 -0.414 1.177 -0.098 0.243 RESID 67 (D): 0.178 0.310 -1.114 -1.341 0.122 0.292 RESID 68 (L): 2.733 -0.092 0.977 1.405 1.725 0.397 RESID 69 (T): -1.882 -0.149 1.755 0.362 0.208 1.031 RESID 70 (S): 1.539 0.084 2.221 0.605 0.008 0.108 RESID 71 (Q): -0.611 -0.096 -0.841 0.052 ----- 0.438 RESID 72 (L): -0.364 0.120 ----- -1.508 -0.425 -0.530 RESID 73 (H): 2.013 0.090 0.383 0.161 -0.540 -0.057 RESID 74 (I): -3.576 -0.143 -0.629 -0.365 1.264 0.495 RESID 75 (T): -7.259 0.230 ----- 0.274 0.815 -0.620 RESID 76 (P): ----- 0.157 ----- 3.807 -0.573 ----- RESID 77 (G): ----- ----- -0.828 -1.511 ----- ----- RESID 78 (T): -5.321 0.691 0.249 -1.765 2.047 -0.358 RESID 79 (A): 0.667 -0.234 -0.503 2.596 2.494 -0.663 RESID 80 (Y): -1.047 -1.272 -0.670 0.424 -1.114 0.540 RESID 81 (Q): -0.190 0.155 1.415 0.750 -0.733 0.423 RESID 82 (S): -1.691 0.134 -1.728 1.056 -0.082 0.159 RESID 83 (F): 0.431 -0.323 -0.937 3.559 0.578 -0.309 RESID 84 (E): -2.524 0.015 -0.553 -0.554 1.233 0.730 RESID 85 (Q): 0.004 -0.009 0.692 0.534 0.015 0.229 RESID 86 (V): 0.394 -0.405 0.155 1.873 0.461 0.912 RESID 87 (V): -2.661 -0.250 -0.206 1.222 -0.465 -0.097 RESID 88 (N): -1.015 -0.127 1.169 -1.467 -0.714 -0.124 RESID 89 (E): -1.145 0.201 -1.366 0.164 1.048 -0.162 RESID 90 (L): 5.249 -0.352 -1.174 0.626 1.105 0.299 RESID 91 (F): -4.111 0.711 1.232 -1.227 -0.925 -0.094 RESID 92 (R): 3.552 -0.127 0.530 2.632 -0.121 0.426 RESID 93 (D): -7.077 0.262 0.863 -1.334 -1.158 0.557 RESID 94 (G): 0.460 ----- -3.176 0.589 ----- -0.212 RESID 95 (V): -4.699 -0.013 -0.685 -0.501 5.080 -0.065 RESID 96 (N): -8.326 -0.935 -1.380 1.021 -1.351 -1.326 RESID 97 (W): -2.948 -0.476 0.229 0.824 2.333 -0.330 RESID 98 (G): 1.095 ----- 1.309 1.244 ----- 0.067 RESID 99 (R): -2.487 -0.371 -0.455 1.692 1.908 0.221 RESID 100 (I): 0.814 0.250 0.199 2.392 -0.461 0.333 RESID 101 (V): 2.351 -0.161 0.999 1.215 0.227 0.819 RESID 102 (A): 1.125 0.131 -1.276 0.591 1.898 0.450 RESID 103 (F): 0.313 -0.252 -0.939 -0.228 0.147 0.573 RESID 104 (F): 1.685 -0.288 0.032 2.250 -0.320 0.157 RESID 105 (S): -1.999 0.195 0.696 1.146 0.984 0.291 RESID 106 (F): 3.696 -0.275 -2.481 0.558 0.818 0.579 RESID 107 (G): -0.891 ----- 0.297 1.727 ----- -0.237 RESID 108 (G): -2.191 ----- -1.343 1.490 ----- 0.383 RESID 109 (A): 0.466 -0.031 1.765 0.370 -0.160 -0.151 RESID 110 (L): -1.719 -0.286 0.998 -0.066 1.501 0.367 RESID 111 (C): 0.819 -0.138 -1.398 1.347 -0.418 0.292 RESID 112 (V): -1.706 -0.186 -0.983 1.074 0.860 0.386 RESID 113 (E): -0.280 0.067 -1.071 0.537 1.071 -0.593 RESID 114 (S): -1.920 -0.399 -0.588 1.809 -0.939 0.111 RESID 115 (V): -1.116 -0.188 -2.182 0.258 0.415 -0.366 RESID 116 (D): 0.577 0.094 0.782 0.451 0.548 -0.456 RESID 117 (K): -1.872 0.055 -0.199 0.149 0.222 0.346 RESID 118 (E): -2.247 0.183 0.354 0.680 -0.463 -0.216 RESID 119 (M): 3.321 0.208 0.682 -0.371 0.436 0.427 RESID 120 (Q): -0.526 -0.289 0.021 1.656 0.435 0.639 RESID 121 (V): 2.527 0.211 0.494 -0.606 0.361 0.473 RESID 122 (L): -4.101 -0.357 -0.979 -1.153 1.801 -0.097 RESID 123 (V): -0.257 -0.215 -1.513 1.211 0.419 0.148 RESID 124 (S): -3.663 -0.364 0.591 -0.204 -0.494 0.563 RESID 125 (R): 0.494 -0.433 -3.580 -0.873 -0.881 -0.713 RESID 126 (I): -1.148 0.510 0.980 0.263 0.729 -0.312 RESID 127 (A): -1.216 0.055 0.073 0.361 0.978 -0.112 RESID 128 (A): -1.958 0.115 1.631 -0.008 -0.806 -0.341 RESID 129 (W): 5.711 -0.052 2.654 0.029 -0.406 1.746 RESID 130 (M): -4.202 -0.019 -0.956 1.089 4.155 0.844 RESID 131 (A): 1.045 -0.230 -0.724 1.181 -0.683 0.616 RESID 132 (T): -2.218 0.037 -0.429 -0.724 0.401 0.483 RESID 133 (Y): 0.972 -0.153 0.967 1.425 0.930 -0.634 RESID 134 (L): -1.190 0.106 -0.868 1.039 0.797 0.437 RESID 135 (N): -0.489 -0.085 -0.603 0.116 0.707 -0.073 RESID 136 (D): -1.375 -0.135 -0.238 -0.033 -0.884 0.254 RESID 137 (H): -3.436 0.076 -1.381 -2.296 -0.688 -0.000 RESID 138 (L): -2.067 0.155 -1.282 -0.593 0.831 -0.690 RESID 139 (E): 0.799 0.218 ----- -0.989 -0.205 -0.166 RESID 140 (P): ----- -0.013 0.930 0.931 -0.515 ----- RESID 141 (W): -1.350 -0.382 1.060 2.144 -0.468 -0.451 RESID 142 (I): 4.051 -0.346 0.274 0.854 0.848 -0.295 RESID 143 (Q): -0.843 -0.106 0.443 0.251 0.293 0.542 RESID 144 (E): 0.091 0.065 -0.589 -0.574 1.202 -0.298 RESID 145 (N): 2.956 -0.316 -1.126 0.399 -1.413 -0.659 RESID 146 (G): -2.027 ----- 2.174 0.655 ----- -0.277 RESID 147 (G): 0.850 ----- -0.848 0.182 ----- 0.825 RESID 148 (W): -3.483 0.233 0.860 0.167 0.232 -0.259 RESID 149 (D): 1.145 0.112 1.822 0.672 0.949 -0.056 RESID 150 (T): 1.914 -0.100 -0.857 0.451 -0.139 0.188 RESID 151 (F): 0.578 -0.538 0.469 2.071 -0.138 -0.476 RESID 152 (V): -1.886 -0.342 0.115 0.638 1.106 0.333 RESID 153 (E): 1.461 -0.022 -0.391 0.332 0.297 -0.209 RESID 154 (L): -1.835 -0.100 0.351 -0.766 2.208 -0.283 RESID 155 (Y): -2.389 -0.358 0.557 2.667 -0.050 0.291 RESID 156 (G): 1.487 ----- 0.379 1.414 ----- 0.743 RESID 157 (N): 1.049 0.152 0.154 0.074 0.378 0.111 RESID 158 (N): -6.192 0.008 1.664 -1.308 1.014 -0.141 RESID 159 (A): 0.587 0.178 -3.250 -1.136 0.694 -0.227 RESID 160 (A): 2.507 -0.136 -1.565 -0.215 0.140 0.380 RESID 161 (A): 0.374 0.337 -0.948 -1.611 0.719 -0.350 RESID 162 (E): 1.107 0.172 -1.969 -1.147 0.494 0.257 RESID 163 (S): -0.320 0.155 -1.115 -2.061 0.541 0.215 RESID 164 (R): 3.872 -0.094 ----- 0.499 0.348 0.304 RESID 165 (K): 0.372 0.027 ----- -0.944 0.666 0.631 RESID 166 (G): 2.010 ----- 0.310 -1.621 ----- 0.600 RESID 167 (Q): 1.570 0.196 ----- -1.668 1.356 -0.027 RESID 168 (E): 1.689 0.061 ----- 0.370 0.687 0.644 RESID 169 (R): 2.501 0.186 ----- -1.971 0.560 0.616 RESID 170 (L): 5.404 -0.093 ----- 0.341 0.312 0.890 DATA CS_STAT_INFO N RMS: 2.600 ppm Count: 160 Average Difference: 0.048 +/- 2.608 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 176 Average Difference: 0.000 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 152 Average Difference: 0.081 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 164 Average Difference: -0.250 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 151 Average Difference: -0.405 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 160 Average Difference: -0.139 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.372 0.003 RESID 3 (Q): C 176.529 176.529 177.841 -1.312 RESID 3 (Q): CA 56.755 56.755 56.886 -0.131 RESID 3 (Q): CB 29.317 29.317 28.243 1.074 RESID 4 (S): N 116.817 116.817 115.198 1.619 RESID 4 (S): HA 4.446 4.446 4.176 0.270 RESID 4 (S): C 176.098 176.098 175.339 0.759 RESID 4 (S): CA 59.147 59.147 60.573 -1.426 RESID 4 (S): CB 63.459 63.459 62.610 0.849 RESID 4 (S): H 8.641 8.641 8.537 0.104 RESID 5 (N): N 122.817 122.817 120.618 2.199 RESID 5 (N): HA 4.036 4.036 4.486 -0.450 RESID 5 (N): C 176.367 176.367 177.078 -0.711 RESID 5 (N): CA 56.222 56.222 55.247 0.975 RESID 5 (N): CB 38.469 38.469 38.243 0.226 RESID 5 (N): H 8.589 8.589 7.681 0.908 RESID 6 (R): N 120.088 120.088 121.044 -0.956 RESID 6 (R): HA 3.920 3.920 4.030 -0.111 RESID 6 (R): C 177.286 177.286 177.749 -0.463 RESID 6 (R): CA 59.911 59.911 59.209 0.702 RESID 6 (R): H 8.230 8.230 7.969 0.261 RESID 7 (E): N 117.907 117.907 119.462 -1.555 RESID 7 (E): HA 3.882 3.882 3.880 0.002 RESID 7 (E): C 179.300 179.300 178.802 0.498 RESID 7 (E): CA 59.466 59.466 59.294 0.172 RESID 7 (E): CB 29.693 29.693 29.129 0.564 RESID 7 (E): H 7.975 7.975 7.671 0.304 RESID 8 (L): N 119.766 119.766 117.174 2.592 RESID 8 (L): HA 3.856 3.856 3.642 0.214 RESID 8 (L): C 178.375 178.375 178.244 0.131 RESID 8 (L): CA 58.251 58.251 56.964 1.287 RESID 8 (L): CB 42.104 42.104 40.240 1.864 RESID 8 (L): H 7.749 7.749 7.368 0.381 RESID 9 (V): N 117.742 117.742 117.782 -0.040 RESID 9 (V): HA 3.665 3.665 3.522 0.143 RESID 9 (V): C 179.838 179.838 177.543 2.295 RESID 9 (V): CA 67.818 67.818 66.114 1.704 RESID 9 (V): CB 32.498 32.498 31.891 0.607 RESID 9 (V): H 7.716 7.716 7.162 0.554 RESID 10 (V): N 117.760 117.760 120.653 -2.893 RESID 10 (V): HA 2.815 2.815 2.851 -0.036 RESID 10 (V): C 178.668 178.668 177.111 1.557 RESID 10 (V): CA 67.110 67.110 67.491 -0.381 RESID 10 (V): CB 31.467 31.467 30.931 0.536 RESID 10 (V): H 8.426 8.426 8.375 0.051 RESID 11 (D): N 121.135 121.135 118.669 2.466 RESID 11 (D): HA 4.064 4.064 4.049 0.015 RESID 11 (D): C 177.488 177.488 178.159 -0.671 RESID 11 (D): CA 58.996 58.996 57.485 1.511 RESID 11 (D): CB 43.390 43.390 40.674 2.716 RESID 11 (D): H 8.192 8.192 8.396 -0.204 RESID 12 (F): N 120.222 120.222 119.690 0.532 RESID 12 (F): HA 3.963 3.963 4.157 -0.194 RESID 12 (F): C 178.008 178.008 177.389 0.619 RESID 12 (F): CA 63.432 63.432 61.271 2.161 RESID 12 (F): CB 40.081 40.081 39.105 0.976 RESID 12 (F): H 8.246 8.246 7.308 0.938 RESID 13 (L): N 116.847 116.847 119.702 -2.855 RESID 13 (L): HA 3.977 3.977 3.916 0.061 RESID 13 (L): C 179.511 179.511 179.107 0.404 RESID 13 (L): CA 58.421 58.421 58.633 -0.212 RESID 13 (L): CB 41.726 41.726 41.404 0.322 RESID 13 (L): H 8.918 8.918 8.270 0.648 RESID 14 (S): N 114.271 114.271 115.027 -0.756 RESID 14 (S): HA 4.272 4.272 4.263 0.009 RESID 14 (S): C 177.166 177.166 176.635 0.531 RESID 14 (S): CA 62.926 62.926 61.467 1.459 RESID 14 (S): CB 62.677 62.677 62.643 0.034 RESID 14 (S): H 8.559 8.559 8.510 0.049 RESID 15 (Y): N 125.292 125.292 121.114 4.178 RESID 15 (Y): HA 4.389 4.389 4.162 0.227 RESID 15 (Y): C 178.269 178.269 175.872 2.397 RESID 15 (Y): CA 60.215 60.215 60.180 0.035 RESID 15 (Y): CB 38.151 38.151 38.305 -0.154 RESID 15 (Y): H 8.305 8.305 7.942 0.363 RESID 16 (K): N 120.173 120.173 117.948 2.225 RESID 16 (K): HA 3.804 3.804 4.136 -0.332 RESID 16 (K): C 180.415 180.415 178.978 1.437 RESID 16 (K): CA 57.438 57.438 57.311 0.127 RESID 16 (K): CB 30.037 30.037 32.715 -2.678 RESID 16 (K): H 8.264 8.264 7.507 0.757 RESID 17 (L): N 118.800 118.800 121.199 -2.399 RESID 17 (L): HA 4.058 4.058 4.044 0.014 RESID 17 (L): C 177.105 177.105 178.870 -1.765 RESID 17 (L): CA 58.793 58.793 58.102 0.691 RESID 17 (L): CB 41.425 41.425 41.491 -0.066 RESID 17 (L): H 8.693 8.693 8.197 0.496 RESID 18 (S): N 117.762 117.762 113.837 3.925 RESID 18 (S): HA 4.706 4.706 4.205 0.501 RESID 18 (S): C 178.503 178.503 176.540 1.963 RESID 18 (S): CA 61.704 61.704 61.026 0.678 RESID 18 (S): CB 62.859 62.859 63.232 -0.373 RESID 18 (S): H 8.437 8.437 8.301 0.136 RESID 19 (Q): N 122.817 122.817 118.919 3.898 RESID 19 (Q): HA 4.018 4.018 4.147 -0.129 RESID 19 (Q): C 177.172 177.172 177.236 -0.064 RESID 19 (Q): CA 58.499 58.499 57.886 0.613 RESID 19 (Q): CB 28.990 28.990 28.919 0.071 RESID 19 (Q): H 7.652 7.652 7.803 -0.151 RESID 20 (K): N 116.692 116.692 117.379 -0.687 RESID 20 (K): HA 4.425 4.425 4.495 -0.070 RESID 20 (K): C 175.539 175.539 177.563 -2.024 RESID 20 (K): CA 54.153 54.153 55.947 -1.794 RESID 20 (K): CB 32.916 32.916 33.420 -0.504 RESID 20 (K): H 7.266 7.266 7.609 -0.343 RESID 21 (G): N 105.457 105.457 107.961 -2.504 RESID 21 (G): C 174.021 174.021 174.166 -0.145 RESID 21 (G): CA 45.456 45.456 45.132 0.324 RESID 21 (G): H 7.589 7.589 8.287 -0.698 RESID 22 (Y): N 119.668 119.668 119.065 0.603 RESID 22 (Y): HA 5.116 5.116 4.784 0.332 RESID 22 (Y): C 175.042 175.042 174.832 0.210 RESID 22 (Y): CA 55.437 55.437 58.018 -2.581 RESID 22 (Y): CB 41.219 41.219 40.227 0.992 RESID 22 (Y): H 7.842 7.842 8.427 -0.585 RESID 23 (S): N 115.031 115.031 115.291 -0.260 RESID 23 (S): HA 4.941 4.941 4.724 0.217 RESID 23 (S): C 174.557 174.557 175.286 -0.729 RESID 23 (S): CA 56.706 56.706 56.228 0.478 RESID 23 (S): CB 65.093 65.093 64.595 0.498 RESID 23 (S): H 8.634 8.634 8.834 -0.200 RESID 24 (W): N 127.808 127.808 128.590 -0.782 RESID 24 (W): HA 4.297 4.297 4.630 -0.333 RESID 24 (W): C 176.997 176.997 177.328 -0.331 RESID 24 (W): CA 60.593 60.593 60.086 0.507 RESID 24 (W): CB 30.889 30.889 29.766 1.123 RESID 24 (W): H 9.091 9.091 8.952 0.139 RESID 25 (S): N 111.115 111.115 116.511 -5.396 RESID 25 (S): HA 4.079 4.079 3.937 0.142 RESID 25 (S): C 175.305 175.305 176.353 -1.048 RESID 25 (S): CA 60.439 60.439 61.588 -1.149 RESID 25 (S): CB 62.973 62.973 62.432 0.541 RESID 25 (S): H 8.301 8.301 8.523 -0.222 RESID 26 (Q): N 119.253 119.253 118.857 0.396 RESID 26 (Q): HA 3.857 3.857 3.903 -0.046 RESID 26 (Q): C 176.318 176.318 176.113 0.205 RESID 26 (Q): CA 57.258 57.258 57.682 -0.424 RESID 26 (Q): CB 28.738 28.738 28.096 0.642 RESID 26 (Q): H 7.478 7.478 8.402 -0.924 RESID 27 (F): N 115.735 115.735 114.875 0.860 RESID 27 (F): HA 4.603 4.603 4.668 -0.065 RESID 27 (F): C 174.852 174.852 174.279 0.573 RESID 27 (F): CA 56.468 56.468 55.851 0.617 RESID 27 (F): CB 40.305 40.305 38.894 1.411 RESID 27 (F): H 7.221 7.221 7.489 -0.268 RESID 28 (S): N 113.528 113.528 115.910 -2.382 RESID 28 (S): HA 4.088 4.088 4.107 -0.019 RESID 28 (S): C 173.632 173.632 173.536 0.096 RESID 28 (S): CA 57.445 57.445 56.355 1.089 RESID 28 (S): CB 63.955 63.955 65.004 -1.049 RESID 28 (S): H 7.161 7.161 7.399 -0.238 RESID 29 (D): N 122.859 122.859 119.798 3.061 RESID 29 (D): HA 4.590 4.590 4.471 0.119 RESID 29 (D): C 176.298 176.298 176.452 -0.154 RESID 29 (D): CA 54.109 54.109 55.072 -0.963 RESID 29 (D): CB 41.254 41.254 41.777 -0.523 RESID 29 (D): H 8.356 8.356 8.565 -0.209 RESID 30 (V): N 119.305 119.305 120.164 -0.859 RESID 30 (V): HA 4.093 4.093 3.704 0.389 RESID 30 (V): C 176.189 176.189 177.124 -0.935 RESID 30 (V): CA 62.422 62.422 65.715 -3.293 RESID 30 (V): CB 33.194 33.194 31.603 1.591 RESID 30 (V): H 7.967 7.967 7.965 0.002 RESID 31 (E): N 124.780 124.780 118.178 6.602 RESID 31 (E): HA 4.295 4.295 4.529 -0.234 RESID 31 (E): C 176.499 176.499 178.130 -1.631 RESID 31 (E): CA 56.578 56.578 57.084 -0.506 RESID 31 (E): CB 30.343 30.343 29.370 0.973 RESID 31 (E): H 8.548 8.548 8.633 -0.085 RESID 32 (E): N 122.420 122.420 120.263 2.157 RESID 32 (E): HA 4.233 4.233 4.141 0.092 RESID 32 (E): C 176.164 176.164 177.436 -1.272 RESID 32 (E): CA 56.665 56.665 58.617 -1.952 RESID 32 (E): CB 30.498 30.498 29.799 0.699 RESID 32 (E): H 8.457 8.457 8.316 0.141 RESID 33 (N): N 119.783 119.783 114.480 5.303 RESID 33 (N): HA 4.689 4.689 4.771 -0.082 RESID 33 (N): C 174.996 174.996 175.043 -0.047 RESID 33 (N): CA 53.396 53.396 54.362 -0.966 RESID 33 (N): CB 38.999 38.999 40.215 -1.216 RESID 33 (N): H 8.529 8.529 8.072 0.457 RESID 34 (R): N 122.217 122.217 120.346 1.871 RESID 34 (R): HA 4.425 4.425 4.691 -0.266 RESID 34 (R): C 176.461 176.461 174.440 2.021 RESID 34 (R): CA 56.149 56.149 54.996 1.153 RESID 34 (R): CB 30.959 30.959 32.708 -1.749 RESID 34 (R): H 8.365 8.365 7.447 0.918 RESID 35 (T): N 115.986 115.986 114.148 1.838 RESID 35 (T): HA 4.328 4.328 4.714 -0.386 RESID 35 (T): C 174.409 174.409 174.033 0.376 RESID 35 (T): CA 62.108 62.108 60.594 1.514 RESID 35 (T): CB 69.854 69.854 69.012 0.842 RESID 35 (T): H 8.300 8.300 8.328 -0.028 RESID 36 (E): N 123.177 123.177 126.698 -3.521 RESID 36 (E): HA 4.311 4.311 4.411 -0.100 RESID 36 (E): C 175.637 175.637 176.033 -0.396 RESID 36 (E): CA 56.354 56.354 55.738 0.616 RESID 36 (E): CB 30.431 30.431 29.550 0.881 RESID 36 (E): H 8.423 8.423 8.839 -0.416 RESID 37 (A): N 126.240 126.240 124.952 1.288 RESID 37 (A): HA 4.611 4.611 4.486 0.125 RESID 37 (A): CA 50.603 50.603 50.973 -0.370 RESID 37 (A): CB 18.656 18.656 18.136 0.520 RESID 37 (A): H 8.321 8.321 8.213 0.108 RESID 38 (P): HA 4.427 4.427 4.334 0.093 RESID 38 (P): C 177.061 177.061 176.798 0.263 RESID 38 (P): CA 63.229 63.229 62.725 0.504 RESID 38 (P): CB 32.216 32.216 32.383 -0.167 RESID 39 (E): N 121.250 121.250 116.592 4.658 RESID 39 (E): HA 4.298 4.298 4.187 0.111 RESID 39 (E): C 177.118 177.118 176.066 1.052 RESID 39 (E): CA 56.993 56.993 56.431 0.562 RESID 39 (E): CB 30.524 30.524 29.667 0.857 RESID 39 (E): H 8.648 8.648 8.547 0.101 RESID 40 (G): N 110.347 110.347 107.011 3.336 RESID 40 (G): C 174.654 174.654 174.387 0.267 RESID 40 (G): CA 45.645 45.645 44.627 1.018 RESID 40 (G): H 8.533 8.533 7.418 1.115 RESID 41 (T): N 113.025 113.025 114.918 -1.893 RESID 41 (T): HA 4.388 4.388 4.230 0.158 RESID 41 (T): C 175.573 175.573 175.493 0.080 RESID 41 (T): CA 62.426 62.426 64.524 -2.098 RESID 41 (T): CB 70.005 70.005 69.234 0.771 RESID 41 (T): H 8.229 8.229 8.064 0.165 RESID 42 (E): N 123.335 123.335 119.400 3.935 RESID 42 (E): HA 4.335 4.335 4.361 -0.026 RESID 42 (E): C 177.283 177.283 177.972 -0.689 RESID 42 (E): CA 57.760 57.760 57.998 -0.238 RESID 42 (E): CB 29.844 29.844 29.747 0.097 RESID 42 (E): H 8.887 8.887 8.888 -0.001 RESID 43 (S): N 115.443 115.443 116.525 -1.082 RESID 43 (S): HA 4.417 4.417 3.893 0.524 RESID 43 (S): C 175.798 175.798 175.962 -0.164 RESID 43 (S): CA 59.056 59.056 61.407 -2.351 RESID 43 (S): CB 63.783 63.783 62.575 1.208 RESID 43 (S): H 8.468 8.468 8.675 -0.207 RESID 44 (E): N 123.106 123.106 123.832 -0.726 RESID 44 (E): HA 3.992 3.992 3.890 0.102 RESID 44 (E): C 177.925 177.925 178.001 -0.076 RESID 44 (E): CA 59.108 59.108 59.352 -0.244 RESID 44 (E): CB 29.565 29.565 29.351 0.214 RESID 44 (E): H 8.282 8.282 8.449 -0.167 RESID 45 (A): N 120.850 120.850 120.369 0.481 RESID 45 (A): HA 4.147 4.147 4.170 -0.023 RESID 45 (A): C 180.635 180.635 179.640 0.995 RESID 45 (A): CA 55.241 55.241 54.872 0.369 RESID 45 (A): CB 18.716 18.716 18.418 0.298 RESID 45 (A): H 8.233 8.233 7.642 0.591 RESID 46 (V): N 118.913 118.913 117.388 1.525 RESID 46 (V): HA 3.503 3.503 3.884 -0.381 RESID 46 (V): C 176.771 176.771 177.384 -0.613 RESID 46 (V): CA 66.229 66.229 65.511 0.718 RESID 46 (V): CB 31.865 31.865 31.977 -0.112 RESID 46 (V): H 7.548 7.548 7.289 0.259 RESID 47 (K): N 117.935 117.935 117.957 -0.022 RESID 47 (K): HA 3.737 3.737 3.846 -0.109 RESID 47 (K): C 178.951 178.951 178.709 0.242 RESID 47 (K): CA 59.828 59.828 59.138 0.690 RESID 47 (K): CB 32.573 32.573 31.748 0.825 RESID 47 (K): H 7.456 7.456 8.543 -1.087 RESID 48 (Q): N 116.287 116.287 118.901 -2.614 RESID 48 (Q): HA 3.717 3.717 4.028 -0.311 RESID 48 (Q): C 177.590 177.590 178.382 -0.792 RESID 48 (Q): CA 59.075 59.075 58.051 1.024 RESID 48 (Q): CB 28.165 28.165 28.126 0.039 RESID 48 (Q): H 8.179 8.179 7.701 0.478 RESID 49 (A): N 120.449 120.449 122.749 -2.300 RESID 49 (A): HA 4.267 4.267 4.367 -0.100 RESID 49 (A): C 179.633 179.633 179.578 0.055 RESID 49 (A): CA 55.095 55.095 54.784 0.311 RESID 49 (A): CB 18.769 18.769 18.674 0.095 RESID 49 (A): H 7.814 7.814 7.953 -0.139 RESID 50 (L): N 120.427 120.427 118.956 1.471 RESID 50 (L): HA 4.148 4.148 4.321 -0.173 RESID 50 (L): C 179.311 179.311 179.434 -0.123 RESID 50 (L): CA 58.647 58.647 57.854 0.793 RESID 50 (L): CB 42.388 42.388 41.642 0.747 RESID 50 (L): H 8.484 8.484 8.432 0.052 RESID 51 (R): N 118.902 118.902 118.172 0.730 RESID 51 (R): HA 3.819 3.819 3.866 -0.047 RESID 51 (R): C 178.533 178.533 178.044 0.489 RESID 51 (R): CA 61.065 61.065 58.903 2.162 RESID 51 (R): CB 30.927 30.927 29.189 1.738 RESID 51 (R): H 8.254 8.254 7.699 0.555 RESID 52 (E): N 116.705 116.705 120.947 -4.242 RESID 52 (E): HA 4.174 4.174 4.203 -0.029 RESID 52 (E): C 180.043 180.043 178.868 1.175 RESID 52 (E): CA 59.602 59.602 59.289 0.313 RESID 52 (E): CB 29.710 29.710 29.275 0.435 RESID 52 (E): H 8.004 8.004 7.507 0.497 RESID 53 (A): N 123.844 123.844 121.396 2.448 RESID 53 (A): HA 4.498 4.498 4.218 0.280 RESID 53 (A): C 181.211 181.211 180.069 1.142 RESID 53 (A): CA 55.332 55.332 54.778 0.554 RESID 53 (A): CB 19.172 19.172 18.560 0.612 RESID 53 (A): H 8.902 8.902 8.699 0.203 RESID 54 (G): N 107.440 107.440 107.702 -0.262 RESID 54 (G): C 176.292 176.292 175.970 0.322 RESID 54 (G): CA 47.128 47.128 47.452 -0.324 RESID 54 (G): H 9.226 9.226 8.158 1.068 RESID 55 (D): N 124.089 124.089 123.044 1.045 RESID 55 (D): HA 4.554 4.554 4.620 -0.066 RESID 55 (D): C 179.131 179.131 178.729 0.402 RESID 55 (D): CA 57.971 57.971 57.284 0.687 RESID 55 (D): CB 39.803 39.803 41.066 -1.262 RESID 55 (D): H 8.673 8.673 8.236 0.437 RESID 56 (E): N 121.669 121.669 118.209 3.460 RESID 56 (E): HA 4.173 4.173 4.129 0.044 RESID 56 (E): C 178.660 178.660 178.368 0.292 RESID 56 (E): CA 59.685 59.685 59.068 0.617 RESID 56 (E): CB 29.569 29.569 29.629 -0.060 RESID 56 (E): H 8.282 8.282 7.969 0.313 RESID 57 (F): N 122.187 122.187 119.472 2.715 RESID 57 (F): HA 4.058 4.058 4.540 -0.482 RESID 57 (F): C 176.939 176.939 176.885 0.054 RESID 57 (F): CA 62.544 62.544 60.465 2.079 RESID 57 (F): CB 40.424 40.424 40.458 -0.034 RESID 57 (F): H 8.700 8.700 7.820 0.880 RESID 58 (E): N 118.258 118.258 119.756 -1.498 RESID 58 (E): HA 3.790 3.790 3.800 -0.010 RESID 58 (E): C 177.688 177.688 178.716 -1.028 RESID 58 (E): CA 59.740 59.740 59.473 0.267 RESID 58 (E): CB 30.006 30.006 29.736 0.270 RESID 58 (E): H 8.695 8.695 8.608 0.087 RESID 59 (L): N 118.684 118.684 115.323 3.361 RESID 59 (L): HA 4.035 4.035 4.082 -0.047 RESID 59 (L): C 179.379 179.379 178.022 1.357 RESID 59 (L): CA 58.034 58.034 57.376 0.658 RESID 59 (L): CB 42.266 42.266 41.080 1.187 RESID 59 (L): H 7.941 7.941 7.630 0.311 RESID 60 (R): N 117.228 117.228 118.729 -1.501 RESID 60 (R): HA 3.774 3.774 4.119 -0.345 RESID 60 (R): CA 58.716 58.716 58.558 0.158 RESID 60 (R): CB 30.428 30.428 30.458 -0.030 RESID 60 (R): H 7.587 7.587 7.550 0.037 RESID 64 (A): N 121.699 121.699 120.626 1.073 RESID 64 (A): HA 4.379 4.379 4.238 0.141 RESID 64 (A): CA 53.756 53.756 54.617 -0.861 RESID 64 (A): CB 19.538 19.538 19.206 0.332 RESID 64 (A): H 8.076 8.076 8.033 0.043 RESID 65 (F): N 115.362 115.362 118.046 -2.684 RESID 65 (F): C 176.282 176.282 177.461 -1.179 RESID 65 (F): CB 39.029 39.029 38.492 0.537 RESID 65 (F): H 8.191 8.191 8.052 0.139 RESID 66 (S): N 115.192 115.192 114.390 0.802 RESID 66 (S): HA 4.331 4.331 3.770 0.561 RESID 66 (S): C 175.456 175.456 175.948 -0.492 RESID 66 (S): CA 60.574 60.574 60.523 0.051 RESID 66 (S): CB 63.361 63.361 62.538 0.823 RESID 66 (S): H 7.835 7.835 7.270 0.565 RESID 67 (D): N 124.040 124.040 120.630 3.410 RESID 67 (D): HA 4.658 4.658 4.560 0.098 RESID 67 (D): C 177.566 177.566 178.257 -0.691 RESID 67 (D): CA 55.296 55.296 56.218 -0.922 RESID 67 (D): CB 40.578 40.578 41.611 -1.032 RESID 67 (D): H 8.483 8.483 8.025 0.458 RESID 68 (L): N 122.447 122.447 120.559 1.888 RESID 68 (L): HA 4.033 4.033 4.259 -0.226 RESID 68 (L): C 179.266 179.266 178.064 1.202 RESID 68 (L): CA 58.413 58.413 56.493 1.920 RESID 68 (L): CB 43.054 43.054 41.222 1.832 RESID 68 (L): H 9.025 9.025 8.409 0.616 RESID 69 (T): N 110.572 110.572 112.903 -2.331 RESID 69 (T): HA 3.824 3.824 3.866 -0.042 RESID 69 (T): C 178.068 178.068 176.707 1.361 RESID 69 (T): CA 66.646 66.646 66.716 -0.070 RESID 69 (T): CB 68.124 68.124 68.001 0.123 RESID 69 (T): H 9.007 9.007 7.865 1.142 RESID 70 (S): N 117.644 117.644 116.274 1.370 RESID 70 (S): HA 4.345 4.345 4.009 0.336 RESID 70 (S): C 178.468 178.468 175.978 2.490 RESID 70 (S): CA 61.140 61.140 60.878 0.262 RESID 70 (S): CB 62.779 62.779 62.901 -0.122 RESID 70 (S): H 7.771 7.771 7.673 0.098 RESID 71 (Q): N 119.347 119.347 119.269 0.078 RESID 71 (Q): HA 4.030 4.030 3.936 0.094 RESID 71 (Q): C 177.013 177.013 177.690 -0.677 RESID 71 (Q): CA 58.318 58.318 58.126 0.193 RESID 71 (Q): H 7.937 7.937 7.698 0.239 RESID 72 (L): N 115.012 115.012 115.430 -0.418 RESID 72 (L): HA 4.327 4.327 4.207 0.120 RESID 72 (L): CA 54.491 54.491 56.308 -1.817 RESID 72 (L): CB 42.493 42.493 42.986 -0.493 RESID 72 (L): H 7.715 7.715 8.176 -0.461 RESID 73 (H): N 118.079 118.079 111.827 6.252 RESID 73 (H): HA 4.337 4.337 4.223 0.114 RESID 73 (H): C 174.826 174.826 174.582 0.244 RESID 73 (H): CA 56.188 56.188 56.399 -0.211 RESID 73 (H): CB 27.203 27.203 26.896 0.307 RESID 73 (H): H 7.586 7.586 7.664 -0.078 RESID 74 (I): N 118.488 118.488 120.834 -2.346 RESID 74 (I): HA 3.878 3.878 3.962 -0.084 RESID 74 (I): C 175.446 175.446 175.836 -0.390 RESID 74 (I): CA 62.196 62.196 62.080 0.116 RESID 74 (I): CB 37.714 37.714 36.523 1.191 RESID 74 (I): H 8.404 8.404 7.724 0.679 RESID 75 (T): N 115.051 115.051 122.009 -6.958 RESID 75 (T): HA 4.981 4.981 4.673 0.308 RESID 75 (T): CA 59.156 59.156 59.978 -0.822 RESID 75 (T): CB 71.031 71.031 70.075 0.956 RESID 75 (T): H 7.299 7.299 8.057 -0.758 RESID 76 (P): HA 4.377 4.377 4.205 0.172 RESID 76 (P): CA 67.039 67.039 63.390 3.649 RESID 76 (P): CB 31.560 31.560 32.181 -0.621 RESID 77 (G): C 175.290 175.290 175.502 -0.212 RESID 77 (G): CA 46.132 46.132 47.050 -0.918 RESID 78 (T): N 108.623 108.623 112.914 -4.291 RESID 78 (T): HA 4.875 4.875 3.948 0.927 RESID 78 (T): C 175.811 175.811 175.375 0.436 RESID 78 (T): CA 61.607 61.607 63.722 -2.115 RESID 78 (T): CB 69.835 69.835 67.572 2.263 RESID 78 (T): H 7.625 7.625 7.891 -0.266 RESID 79 (A): N 125.564 125.564 123.905 1.659 RESID 79 (A): HA 4.121 4.121 4.259 -0.138 RESID 79 (A): C 177.751 177.751 178.666 -0.915 RESID 79 (A): CA 56.441 56.441 53.709 2.732 RESID 79 (A): CB 20.440 20.440 18.045 2.395 RESID 79 (A): H 7.846 7.846 7.650 0.196 RESID 80 (Y): N 117.955 117.955 116.800 1.155 RESID 80 (Y): HA 2.830 2.830 4.392 -1.562 RESID 80 (Y): C 176.599 176.599 178.021 -1.422 RESID 80 (Y): CA 61.652 61.652 58.659 2.993 RESID 80 (Y): CB 37.164 37.164 36.897 0.267 RESID 80 (Y): H 8.873 8.873 7.710 1.163 RESID 81 (Q): N 117.800 117.800 118.238 -0.438 RESID 81 (Q): HA 3.835 3.835 4.174 -0.339 RESID 81 (Q): C 179.282 179.282 178.172 1.110 RESID 81 (Q): CA 59.293 59.293 58.267 1.026 RESID 81 (Q): CB 28.164 28.164 29.012 -0.848 RESID 81 (Q): H 8.079 8.079 7.558 0.521 RESID 82 (S): N 115.757 115.757 117.519 -1.762 RESID 82 (S): HA 4.281 4.281 4.286 -0.005 RESID 82 (S): C 174.492 174.492 176.239 -1.747 RESID 82 (S): CA 62.989 62.989 61.921 1.068 RESID 82 (S): CB 63.270 63.270 63.471 -0.201 RESID 82 (S): H 7.853 7.853 7.496 0.357 RESID 83 (F): N 122.569 122.569 122.621 -0.052 RESID 83 (F): HA 3.929 3.929 4.239 -0.310 RESID 83 (F): C 175.544 175.544 176.627 -1.083 RESID 83 (F): CA 62.815 62.815 58.988 3.827 RESID 83 (F): CB 39.957 39.957 39.181 0.776 RESID 83 (F): H 8.462 8.462 8.925 -0.463 RESID 84 (E): N 117.917 117.917 120.278 -2.361 RESID 84 (E): HA 3.473 3.473 3.664 -0.191 RESID 84 (E): C 177.756 177.756 178.459 -0.703 RESID 84 (E): CA 59.323 59.323 60.061 -0.738 RESID 84 (E): CB 30.036 30.036 29.077 0.959 RESID 84 (E): H 8.582 8.582 7.810 0.772 RESID 85 (Q): N 116.900 116.900 117.269 -0.369 RESID 85 (Q): HA 3.862 3.862 3.956 -0.094 RESID 85 (Q): C 179.119 179.119 178.543 0.576 RESID 85 (Q): CA 59.109 59.109 58.642 0.467 RESID 85 (Q): CB 28.635 28.635 28.532 0.103 RESID 85 (Q): H 7.818 7.818 7.775 0.043 RESID 86 (V): N 118.352 118.352 118.371 -0.019 RESID 86 (V): HA 3.218 3.218 3.659 -0.441 RESID 86 (V): C 177.648 177.648 177.332 0.316 RESID 86 (V): CA 66.665 66.665 64.826 1.839 RESID 86 (V): CB 31.716 31.716 31.391 0.325 RESID 86 (V): H 7.657 7.657 6.809 0.848 RESID 87 (V): N 116.931 116.931 119.295 -2.364 RESID 87 (V): HA 3.153 3.153 3.356 -0.203 RESID 87 (V): C 176.859 176.859 177.501 -0.642 RESID 87 (V): CA 66.671 66.671 65.213 1.458 RESID 87 (V): CB 31.137 31.137 30.302 0.835 RESID 87 (V): H 7.916 7.916 7.955 -0.039 RESID 88 (N): N 116.208 116.208 117.250 -1.042 RESID 88 (N): HA 4.319 4.319 4.955 -0.636 RESID 88 (N): C 178.461 178.461 177.075 1.386 RESID 88 (N): CA 55.193 55.193 56.182 -0.989 RESID 88 (N): CB 37.556 37.556 39.217 -1.661 RESID 88 (N): H 8.230 8.230 8.127 0.103 RESID 89 (E): N 118.588 118.588 121.116 -2.528 RESID 89 (E): HA 4.026 4.026 4.035 -0.009 RESID 89 (E): C 177.343 177.343 178.382 -1.039 RESID 89 (E): CA 58.465 58.465 58.653 -0.188 RESID 89 (E): CB 29.973 29.973 28.634 1.339 RESID 89 (E): H 7.160 7.160 7.381 -0.221 RESID 90 (L): N 123.828 123.828 120.167 3.661 RESID 90 (L): HA 3.659 3.659 4.057 -0.398 RESID 90 (L): C 175.771 175.771 177.285 -1.514 RESID 90 (L): CA 57.819 57.819 57.182 0.637 RESID 90 (L): CB 42.350 42.350 41.536 0.814 RESID 90 (L): H 8.101 8.101 8.295 -0.194 RESID 91 (F): N 108.652 108.652 114.271 -5.619 RESID 91 (F): HA 5.145 5.145 4.281 0.864 RESID 91 (F): C 177.362 177.362 176.226 1.136 RESID 91 (F): CA 56.742 56.742 58.200 -1.458 RESID 91 (F): CB 38.619 38.619 39.388 -0.769 RESID 91 (F): H 6.874 6.874 7.470 -0.596 RESID 92 (R): N 123.523 123.523 120.293 3.230 RESID 92 (R): HA 3.890 3.890 3.603 0.287 RESID 92 (R): C 177.644 177.644 176.489 1.155 RESID 92 (R): CA 60.208 60.208 57.394 2.814 RESID 92 (R): CB 29.894 29.894 29.518 0.376 RESID 92 (R): H 7.316 7.316 6.926 0.390 RESID 93 (D): N 113.434 113.434 119.510 -6.076 RESID 93 (D): HA 4.785 4.785 4.562 0.223 RESID 93 (D): C 175.715 175.715 174.931 0.784 RESID 93 (D): CA 52.755 52.755 53.943 -1.188 RESID 93 (D): CB 40.286 40.286 41.252 -0.966 RESID 93 (D): H 8.421 8.421 7.612 0.809 RESID 94 (G): N 107.775 107.775 107.408 0.367 RESID 94 (G): C 170.498 170.498 173.428 -2.930 RESID 94 (G): CA 44.900 44.900 44.414 0.486 RESID 94 (G): H 7.223 7.223 7.409 -0.186 RESID 95 (V): N 116.918 116.918 122.338 -5.420 RESID 95 (V): HA 3.629 3.629 3.487 0.142 RESID 95 (V): C 174.179 174.179 174.682 -0.503 RESID 95 (V): CA 61.713 61.713 62.760 -1.047 RESID 95 (V): CB 34.267 34.267 29.928 4.339 RESID 95 (V): H 7.787 7.787 7.945 -0.158 RESID 96 (N): N 115.062 115.062 123.350 -8.288 RESID 96 (N): HA 3.972 3.972 4.948 -0.976 RESID 96 (N): C 174.675 174.675 176.428 -1.753 RESID 96 (N): CA 52.336 52.336 51.018 1.318 RESID 96 (N): CB 39.769 39.769 41.271 -1.502 RESID 96 (N): H 6.260 6.260 7.571 -1.311 RESID 97 (W): N 118.322 118.322 121.444 -3.122 RESID 97 (W): HA 3.820 3.820 4.329 -0.509 RESID 97 (W): C 178.521 178.521 178.326 0.195 RESID 97 (W): CA 60.648 60.648 61.172 -0.524 RESID 97 (W): CB 31.880 31.880 29.447 2.433 RESID 97 (W): H 8.209 8.209 8.633 -0.424 RESID 98 (G): N 107.029 107.029 104.431 2.598 RESID 98 (G): C 176.745 176.745 175.284 1.461 RESID 98 (G): CA 47.736 47.736 45.919 1.817 RESID 98 (G): H 8.659 8.659 8.710 -0.051 RESID 99 (R): N 120.209 120.209 122.656 -2.447 RESID 99 (R): HA 3.772 3.772 3.947 -0.175 RESID 99 (R): C 177.862 177.862 177.925 -0.063 RESID 99 (R): CA 60.009 60.009 58.129 1.880 RESID 99 (R): CB 31.624 31.624 29.570 2.054 RESID 99 (R): H 8.456 8.456 7.252 1.204 RESID 100 (I): N 120.631 120.631 118.896 1.735 RESID 100 (I): HA 3.957 3.957 3.609 0.348 RESID 100 (I): C 177.971 177.971 177.525 0.446 RESID 100 (I): CA 67.558 67.558 64.807 2.751 RESID 100 (I): CB 37.609 37.609 37.728 -0.119 RESID 100 (I): H 7.877 7.877 7.277 0.600 RESID 101 (V): N 122.801 122.801 121.183 1.618 RESID 101 (V): HA 3.428 3.428 3.628 -0.200 RESID 101 (V): C 178.379 178.379 177.496 0.883 RESID 101 (V): CA 68.274 68.274 67.340 0.934 RESID 101 (V): CB 31.354 31.354 30.969 0.385 RESID 101 (V): H 8.473 8.473 7.384 1.089 RESID 102 (A): N 123.570 123.570 122.155 1.415 RESID 102 (A): HA 2.861 2.861 3.190 -0.329 RESID 102 (A): C 177.551 177.551 178.565 -1.014 RESID 102 (A): CA 55.180 55.180 54.665 0.515 RESID 102 (A): CB 19.385 19.385 17.558 1.827 RESID 102 (A): H 8.161 8.161 7.643 0.518 RESID 103 (F): N 119.592 119.592 119.457 0.135 RESID 103 (F): HA 3.928 3.928 4.111 -0.183 RESID 103 (F): C 176.397 176.397 176.798 -0.401 RESID 103 (F): CA 61.015 61.015 61.288 -0.273 RESID 103 (F): CB 39.026 39.026 38.779 0.247 RESID 103 (F): H 8.214 8.214 7.699 0.515 RESID 104 (F): N 119.761 119.761 117.150 2.611 RESID 104 (F): HA 3.392 3.392 3.681 -0.289 RESID 104 (F): C 177.642 177.642 177.495 0.147 RESID 104 (F): CA 63.021 63.021 59.546 3.475 RESID 104 (F): CB 37.279 37.279 37.388 -0.109 RESID 104 (F): H 8.273 8.273 8.082 0.191 RESID 105 (S): N 114.438 114.438 115.744 -1.306 RESID 105 (S): HA 4.451 4.451 3.900 0.551 RESID 105 (S): C 177.361 177.361 176.330 1.031 RESID 105 (S): CA 63.513 63.513 61.326 2.187 RESID 105 (S): CB 63.541 63.541 62.949 0.592 RESID 105 (S): H 8.561 8.561 7.664 0.897 RESID 106 (F): N 123.952 123.952 119.871 4.081 RESID 106 (F): HA 4.243 4.243 4.365 -0.122 RESID 106 (F): C 175.910 175.910 178.649 -2.739 RESID 106 (F): CA 60.766 60.766 60.373 0.393 RESID 106 (F): CB 39.252 39.252 38.181 1.071 RESID 106 (F): H 9.080 9.080 8.342 0.738 RESID 107 (G): N 106.596 106.596 106.726 -0.130 RESID 107 (G): C 176.343 176.343 176.043 0.300 RESID 107 (G): CA 48.122 48.122 46.301 1.821 RESID 107 (G): H 8.066 8.066 8.202 -0.136 RESID 108 (G): N 107.141 107.141 109.586 -2.445 RESID 108 (G): C 174.278 174.278 175.570 -1.292 RESID 108 (G): CA 47.982 47.982 46.471 1.511 RESID 108 (G): H 8.920 8.920 8.272 0.648 RESID 109 (A): N 124.542 124.542 124.356 0.186 RESID 109 (A): HA 4.177 4.177 4.192 -0.015 RESID 109 (A): C 180.616 180.616 178.818 1.798 RESID 109 (A): CA 55.013 55.013 54.458 0.555 RESID 109 (A): CB 18.530 18.530 18.500 0.030 RESID 109 (A): H 8.203 8.203 8.405 -0.202 RESID 110 (L): N 118.736 118.736 120.114 -1.378 RESID 110 (L): HA 3.827 3.827 4.112 -0.285 RESID 110 (L): C 179.522 179.522 178.449 1.073 RESID 110 (L): CA 57.497 57.497 57.345 0.152 RESID 110 (L): CB 42.141 42.141 40.422 1.719 RESID 110 (L): H 8.374 8.374 8.000 0.374 RESID 111 (C): N 119.289 119.289 118.733 0.556 RESID 111 (C): HA 3.768 3.768 3.939 -0.171 RESID 111 (C): C 175.619 175.619 176.715 -1.096 RESID 111 (C): CA 64.636 64.636 64.030 0.606 RESID 111 (C): CB 26.766 26.766 27.530 -0.764 RESID 111 (C): H 8.229 8.229 7.926 0.303 RESID 112 (V): N 118.073 118.073 119.540 -1.467 RESID 112 (V): HA 3.404 3.404 3.444 -0.040 RESID 112 (V): C 177.553 177.553 178.153 -0.600 RESID 112 (V): CA 67.345 67.345 66.530 0.815 RESID 112 (V): CB 32.017 32.017 31.605 0.411 RESID 112 (V): H 7.997 7.997 7.495 0.502 RESID 113 (E): N 119.385 119.385 118.934 0.451 RESID 113 (E): HA 4.131 4.131 4.117 0.014 RESID 113 (E): C 178.344 178.344 179.093 -0.749 RESID 113 (E): CA 59.523 59.523 58.669 0.854 RESID 113 (E): CB 29.702 29.702 28.536 1.166 RESID 113 (E): H 8.224 8.224 8.879 -0.655 RESID 114 (S): N 113.849 113.849 114.512 -0.663 RESID 114 (S): HA 3.837 3.837 4.300 -0.463 RESID 114 (S): C 175.558 175.558 176.205 -0.647 RESID 114 (S): CA 63.694 63.694 61.695 1.999 RESID 114 (S): CB 62.035 62.035 63.512 -1.477 RESID 114 (S): H 7.843 7.843 7.841 0.002 RESID 115 (V): N 121.112 121.112 121.935 -0.823 RESID 115 (V): HA 3.165 3.165 3.608 -0.443 RESID 115 (V): C 175.578 175.578 177.307 -1.729 RESID 115 (V): CA 66.823 66.823 64.961 1.862 RESID 115 (V): CB 31.518 31.518 31.297 0.221 RESID 115 (V): H 7.258 7.258 7.278 -0.020 RESID 116 (D): N 122.079 122.079 122.403 -0.324 RESID 116 (D): HA 4.394 4.394 4.314 0.080 RESID 116 (D): C 177.940 177.940 177.286 0.654 RESID 116 (D): CA 57.524 57.524 57.023 0.501 RESID 116 (D): CB 41.438 41.438 40.927 0.511 RESID 116 (D): H 8.130 8.130 8.658 -0.528 RESID 117 (K): N 115.679 115.679 118.068 -2.389 RESID 117 (K): HA 4.457 4.457 4.351 0.106 RESID 117 (K): C 175.154 175.154 175.365 -0.211 RESID 117 (K): CA 55.119 55.119 55.486 -0.367 RESID 117 (K): CB 31.742 31.742 31.283 0.459 RESID 117 (K): H 7.784 7.784 7.620 0.164 RESID 118 (E): N 113.466 113.466 115.198 -1.732 RESID 118 (E): HA 4.017 4.017 3.952 0.065 RESID 118 (E): C 176.099 176.099 175.823 0.276 RESID 118 (E): CA 58.048 58.048 57.398 0.650 RESID 118 (E): CB 26.576 26.576 27.027 -0.451 RESID 118 (E): H 7.853 7.853 8.192 -0.339 RESID 119 (M): N 119.276 119.276 115.530 3.746 RESID 119 (M): HA 4.835 4.835 4.662 0.173 RESID 119 (M): C 176.788 176.788 176.180 0.608 RESID 119 (M): CA 53.897 53.897 54.148 -0.251 RESID 119 (M): CB 33.223 33.223 32.868 0.355 RESID 119 (M): H 8.730 8.730 8.066 0.664 RESID 120 (Q): N 119.394 119.394 119.666 -0.272 RESID 120 (Q): HA 3.458 3.458 3.686 -0.228 RESID 120 (Q): C 177.221 177.221 176.978 0.243 RESID 120 (Q): CA 60.119 60.119 58.686 1.433 RESID 120 (Q): CB 27.740 27.740 27.093 0.647 RESID 120 (Q): H 8.922 8.922 8.390 0.532 RESID 121 (V): N 118.291 118.291 114.750 3.541 RESID 121 (V): HA 4.065 4.065 3.886 0.179 RESID 121 (V): C 177.440 177.440 176.705 0.735 RESID 121 (V): CA 63.567 63.567 63.902 -0.335 RESID 121 (V): CB 31.508 31.508 30.850 0.658 RESID 121 (V): H 7.959 7.959 7.545 0.414 RESID 122 (L): N 116.050 116.050 119.384 -3.334 RESID 122 (L): HA 3.890 3.890 4.404 -0.514 RESID 122 (L): C 177.909 177.909 178.933 -1.024 RESID 122 (L): CA 55.921 55.921 55.682 0.239 RESID 122 (L): CB 41.909 41.909 40.197 1.712 RESID 122 (L): H 8.003 8.003 8.056 -0.053 RESID 123 (V): N 119.994 119.994 119.896 0.098 RESID 123 (V): HA 3.343 3.343 3.535 -0.192 RESID 123 (V): C 176.881 176.881 177.978 -1.097 RESID 123 (V): CA 68.195 68.195 67.033 1.162 RESID 123 (V): CB 31.126 31.126 31.250 -0.124 RESID 123 (V): H 7.433 7.433 7.276 0.157 RESID 124 (S): N 110.534 110.534 113.528 -2.994 RESID 124 (S): HA 3.924 3.924 4.091 -0.167 RESID 124 (S): C 177.355 177.355 176.764 0.591 RESID 124 (S): CA 61.195 61.195 61.306 -0.111 RESID 124 (S): CB 62.466 62.466 62.775 -0.309 RESID 124 (S): H 8.579 8.579 8.090 0.489 RESID 125 (R): N 121.901 121.901 123.090 -1.189 RESID 125 (R): HA 3.604 3.604 4.115 -0.511 RESID 125 (R): C 175.053 175.053 178.805 -3.752 RESID 125 (R): CA 58.541 58.541 59.115 -0.574 RESID 125 (R): CB 29.283 29.283 30.331 -1.048 RESID 125 (R): H 6.537 6.537 7.259 -0.722 RESID 126 (I): N 118.185 118.185 119.881 -1.696 RESID 126 (I): HA 2.754 2.754 3.730 -0.976 RESID 126 (I): C 177.944 177.944 177.794 0.150 RESID 126 (I): CA 65.013 65.013 65.221 -0.208 RESID 126 (I): CB 38.037 38.037 37.595 0.442 RESID 126 (I): H 8.138 8.138 8.720 -0.582 RESID 127 (A): N 118.582 118.582 121.201 -2.619 RESID 127 (A): HA 3.847 3.847 4.053 -0.206 RESID 127 (A): C 179.165 179.165 179.211 -0.046 RESID 127 (A): CA 55.139 55.139 55.194 -0.055 RESID 127 (A): CB 18.756 18.756 18.189 0.567 RESID 127 (A): H 7.372 7.372 7.789 -0.417 RESID 128 (A): N 120.589 120.589 122.691 -2.102 RESID 128 (A): HA 4.181 4.181 3.966 0.215 RESID 128 (A): C 180.820 180.820 179.443 1.377 RESID 128 (A): CA 55.222 55.222 55.011 0.211 RESID 128 (A): CB 17.855 17.855 18.031 -0.176 RESID 128 (A): H 7.119 7.119 7.330 -0.211 RESID 129 (W): N 121.711 121.711 118.284 3.427 RESID 129 (W): HA 4.743 4.743 4.321 0.422 RESID 129 (W): C 181.445 181.445 179.165 2.280 RESID 129 (W): CA 57.997 57.997 60.612 -2.615 RESID 129 (W): CB 28.592 28.592 29.145 -0.553 RESID 129 (W): H 8.934 8.934 7.503 1.431 RESID 130 (M): N 117.930 117.930 118.853 -0.923 RESID 130 (M): HA 4.382 4.382 4.401 -0.019 RESID 130 (M): C 177.758 177.758 178.777 -1.019 RESID 130 (M): CA 60.286 60.286 59.903 0.383 RESID 130 (M): CB 35.403 35.403 32.396 3.007 RESID 130 (M): H 9.051 9.051 8.753 0.298 RESID 131 (A): N 121.765 121.765 121.575 0.190 RESID 131 (A): HA 4.042 4.042 4.262 -0.220 RESID 131 (A): C 179.025 179.025 179.825 -0.800 RESID 131 (A): CA 56.362 56.362 55.404 0.958 RESID 131 (A): CB 17.704 17.704 18.303 -0.599 RESID 131 (A): H 8.563 8.563 8.283 0.280 RESID 132 (T): N 115.132 115.132 116.703 -1.571 RESID 132 (T): HA 4.081 4.081 4.049 0.032 RESID 132 (T): C 176.164 176.164 176.422 -0.258 RESID 132 (T): CA 67.292 67.292 67.282 0.010 RESID 132 (T): CB 69.246 69.246 68.741 0.505 RESID 132 (T): H 8.756 8.756 8.117 0.639 RESID 133 (Y): N 122.937 122.937 124.087 -1.150 RESID 133 (Y): HA 4.181 4.181 4.279 -0.098 RESID 133 (Y): C 179.166 179.166 177.994 1.172 RESID 133 (Y): CA 63.809 63.809 62.179 1.630 RESID 133 (Y): CB 39.222 39.222 38.359 0.863 RESID 133 (Y): H 8.286 8.286 8.731 -0.445 RESID 134 (L): N 119.448 119.448 120.383 -0.935 RESID 134 (L): HA 3.861 3.861 3.776 0.085 RESID 134 (L): C 177.704 177.704 178.742 -1.038 RESID 134 (L): CA 59.294 59.294 58.380 0.914 RESID 134 (L): CB 42.794 42.794 41.985 0.809 RESID 134 (L): H 8.719 8.719 8.592 0.127 RESID 135 (N): N 116.570 116.570 118.306 -1.736 RESID 135 (N): HA 4.351 4.351 4.447 -0.096 RESID 135 (N): C 176.527 176.527 177.160 -0.633 RESID 135 (N): CA 56.669 56.669 56.426 0.243 RESID 135 (N): CB 39.248 39.248 38.456 0.792 RESID 135 (N): H 8.496 8.496 8.489 0.007 RESID 136 (D): N 115.542 115.542 117.719 -2.177 RESID 136 (D): HA 4.359 4.359 4.545 -0.186 RESID 136 (D): C 177.386 177.386 177.638 -0.252 RESID 136 (D): CA 56.382 56.382 56.385 -0.003 RESID 136 (D): CB 40.841 40.841 41.382 -0.541 RESID 136 (D): H 8.573 8.573 8.395 0.178 RESID 137 (H): N 113.432 113.432 117.358 -3.926 RESID 137 (H): HA 4.582 4.582 4.422 0.160 RESID 137 (H): C 175.878 175.878 176.908 -1.030 RESID 137 (H): CA 56.628 56.628 59.206 -2.578 RESID 137 (H): CB 30.913 30.913 30.440 0.473 RESID 137 (H): H 7.957 7.957 8.101 -0.144 RESID 138 (L): N 117.772 117.772 120.122 -2.350 RESID 138 (L): HA 4.454 4.454 4.183 0.271 RESID 138 (L): C 177.099 177.099 178.388 -1.289 RESID 138 (L): CA 55.938 55.938 56.732 -0.794 RESID 138 (L): CB 43.158 43.158 41.812 1.346 RESID 138 (L): H 7.235 7.235 7.702 -0.467 RESID 139 (E): N 121.781 121.781 120.123 1.658 RESID 139 (E): HA 4.278 4.278 3.961 0.317 RESID 139 (E): CA 60.970 60.970 61.999 -1.029 RESID 139 (E): CB 27.733 27.733 28.099 -0.366 RESID 139 (E): H 8.691 8.691 8.795 -0.104 RESID 140 (P): HA 4.213 4.213 4.176 0.037 RESID 140 (P): C 179.202 179.202 178.524 0.678 RESID 140 (P): CA 66.515 66.515 65.828 0.687 RESID 140 (P): CB 30.826 30.826 31.251 -0.425 RESID 141 (W): N 117.988 117.988 118.895 -0.907 RESID 141 (W): HA 3.845 3.845 4.283 -0.438 RESID 141 (W): C 179.330 179.330 178.469 0.861 RESID 141 (W): CA 62.305 62.305 59.826 2.479 RESID 141 (W): CB 28.901 28.901 29.291 -0.390 RESID 141 (W): H 7.126 7.126 7.404 -0.278 RESID 142 (I): N 122.780 122.780 119.126 3.654 RESID 142 (I): HA 2.866 2.866 3.201 -0.335 RESID 142 (I): C 179.071 179.071 178.216 0.855 RESID 142 (I): CA 66.268 66.268 65.411 0.857 RESID 142 (I): CB 38.412 38.412 37.376 1.036 RESID 142 (I): H 8.451 8.451 8.546 -0.095 RESID 143 (Q): N 116.654 116.654 116.856 -0.202 RESID 143 (Q): HA 3.921 3.921 3.986 -0.065 RESID 143 (Q): C 179.269 179.269 178.332 0.937 RESID 143 (Q): CA 58.567 58.567 58.206 0.361 RESID 143 (Q): CB 28.166 28.166 27.861 0.305 RESID 143 (Q): H 8.579 8.579 7.947 0.632 RESID 144 (E): N 119.086 119.086 117.263 1.823 RESID 144 (E): HA 4.118 4.118 4.085 0.033 RESID 144 (E): C 176.687 176.687 177.405 -0.718 RESID 144 (E): CA 57.752 57.752 57.900 -0.148 RESID 144 (E): CB 30.029 30.029 28.994 1.036 RESID 144 (E): H 7.515 7.515 7.562 -0.047 RESID 145 (N): N 117.324 117.324 114.682 2.642 RESID 145 (N): HA 4.480 4.480 4.686 -0.206 RESID 145 (N): C 173.814 173.814 175.823 -2.009 RESID 145 (N): CA 53.672 53.672 53.565 0.108 RESID 145 (N): CB 38.365 38.365 40.101 -1.736 RESID 145 (N): H 7.157 7.157 7.931 -0.774 RESID 146 (G): N 105.257 105.257 106.109 -0.852 RESID 146 (G): C 176.096 176.096 173.821 2.275 RESID 146 (G): CA 45.781 45.781 44.945 0.836 RESID 146 (G): H 7.477 7.477 8.114 -0.637 RESID 147 (G): N 108.817 108.817 108.089 0.728 RESID 147 (G): C 173.415 173.415 174.699 -1.284 RESID 147 (G): CA 44.737 44.737 44.443 0.294 RESID 147 (G): H 8.591 8.591 7.529 1.062 RESID 148 (W): N 118.448 118.448 121.653 -3.205 RESID 148 (W): HA 4.475 4.475 4.465 0.010 RESID 148 (W): C 178.505 178.505 177.523 0.982 RESID 148 (W): CA 60.582 60.582 60.907 -0.325 RESID 148 (W): CB 29.869 29.869 29.839 0.030 RESID 148 (W): H 8.760 8.760 8.903 -0.143 RESID 149 (D): N 118.019 118.019 117.706 0.313 RESID 149 (D): HA 4.447 4.447 4.462 -0.015 RESID 149 (D): C 179.704 179.704 178.504 1.200 RESID 149 (D): CA 57.923 57.923 58.391 -0.468 RESID 149 (D): CB 40.560 40.560 40.307 0.253 RESID 149 (D): H 8.884 8.884 8.899 -0.015 RESID 150 (T): N 117.895 117.895 116.625 1.270 RESID 150 (T): HA 4.013 4.013 4.089 -0.076 RESID 150 (T): C 174.999 174.999 176.324 -1.325 RESID 150 (T): CA 66.716 66.716 65.748 0.968 RESID 150 (T): CB 68.405 68.405 68.909 -0.504 RESID 150 (T): H 7.629 7.629 8.161 -0.532 RESID 151 (F): N 122.344 122.344 122.381 -0.037 RESID 151 (F): HA 3.122 3.122 4.226 -1.104 RESID 151 (F): C 176.998 176.998 176.979 0.019 RESID 151 (F): CA 62.525 62.525 61.369 1.156 RESID 151 (F): CB 38.307 38.307 39.414 -1.107 RESID 151 (F): H 6.603 6.603 7.872 -1.269 RESID 152 (V): N 118.294 118.294 118.416 -0.122 RESID 152 (V): HA 3.101 3.101 3.745 -0.644 RESID 152 (V): C 178.490 178.490 177.605 0.885 RESID 152 (V): CA 67.028 67.028 65.734 1.294 RESID 152 (V): CB 31.872 31.872 31.333 0.539 RESID 152 (V): H 8.111 8.111 7.939 0.172 RESID 153 (E): N 121.030 121.030 120.487 0.543 RESID 153 (E): HA 3.919 3.919 4.087 -0.168 RESID 153 (E): C 178.373 178.373 177.707 0.666 RESID 153 (E): CA 59.578 59.578 58.776 0.802 RESID 153 (E): CB 29.661 29.661 29.198 0.463 RESID 153 (E): H 7.620 7.620 7.822 -0.202 RESID 154 (L): N 116.604 116.604 117.580 -0.976 RESID 154 (L): HA 4.047 4.047 4.038 0.009 RESID 154 (L): C 178.629 178.629 177.862 0.767 RESID 154 (L): CA 56.711 56.711 56.420 0.291 RESID 154 (L): CB 44.812 44.812 42.732 2.080 RESID 154 (L): H 7.638 7.638 7.021 0.617 RESID 155 (Y): N 114.594 114.594 116.062 -1.468 RESID 155 (Y): HA 4.191 4.191 4.616 -0.425 RESID 155 (Y): C 176.318 176.318 175.465 0.853 RESID 155 (Y): CA 59.639 59.639 57.094 2.545 RESID 155 (Y): CB 39.265 39.265 38.581 0.684 RESID 155 (Y): H 8.410 8.410 8.336 0.074 RESID 156 (G): N 109.181 109.181 107.801 1.380 RESID 156 (G): C 173.651 173.651 173.527 0.124 RESID 156 (G): CA 45.568 45.568 44.172 1.396 RESID 156 (G): H 8.291 8.291 7.504 0.787 RESID 157 (N): N 118.723 118.723 118.389 0.334 RESID 157 (N): HA 4.643 4.643 4.404 0.239 RESID 157 (N): C 175.375 175.375 175.661 -0.286 RESID 157 (N): CA 53.565 53.565 53.883 -0.318 RESID 157 (N): CB 38.873 38.873 38.549 0.324 RESID 157 (N): H 8.696 8.696 8.658 0.038 RESID 158 (N): N 119.472 119.472 125.616 -6.144 RESID 158 (N): HA 4.646 4.646 4.589 0.057 RESID 158 (N): C 178.083 178.083 176.357 1.726 RESID 158 (N): CA 53.748 53.748 56.071 -2.323 RESID 158 (N): CB 39.095 39.095 38.378 0.717 RESID 158 (N): H 8.624 8.624 8.613 0.011 RESID 159 (A): N 123.431 123.431 123.118 0.313 RESID 159 (A): HA 4.169 4.169 4.069 0.100 RESID 159 (A): C 175.014 175.014 179.293 -4.279 RESID 159 (A): CA 53.813 53.813 54.895 -1.082 RESID 159 (A): CB 19.155 19.155 18.255 0.900 RESID 159 (A): H 8.122 8.122 8.232 -0.110 RESID 160 (A): N 121.756 121.756 119.278 2.478 RESID 160 (A): HA 4.244 4.244 4.172 0.072 RESID 160 (A): C 177.689 177.689 179.145 -1.456 RESID 160 (A): CA 53.292 53.292 54.167 -0.875 RESID 160 (A): CB 18.921 18.921 18.587 0.334 RESID 160 (A): H 8.267 8.267 8.360 -0.093 RESID 161 (A): N 122.470 122.470 122.243 0.227 RESID 161 (A): HA 4.182 4.182 3.933 0.249 RESID 161 (A): C 178.467 178.467 179.518 -1.051 RESID 161 (A): CA 53.662 53.662 55.094 -1.432 RESID 161 (A): CB 19.216 19.216 18.342 0.874 RESID 161 (A): H 8.016 8.016 7.555 0.461 RESID 162 (E): N 118.796 118.796 116.747 2.049 RESID 162 (E): HA 4.175 4.175 3.986 0.189 RESID 162 (E): C 177.015 177.015 178.759 -1.744 RESID 162 (E): CA 57.700 57.700 58.837 -1.137 RESID 162 (E): CB 29.955 29.955 29.202 0.753 RESID 162 (E): H 8.317 8.317 8.436 -0.119 RESID 163 (S): N 115.527 115.527 116.666 -1.139 RESID 163 (S): HA 4.379 4.379 4.223 0.156 RESID 163 (S): C 174.861 174.861 176.381 -1.520 RESID 163 (S): CA 59.413 59.413 61.019 -1.606 RESID 163 (S): CB 63.569 63.569 62.981 0.588 RESID 163 (S): H 8.153 8.153 7.571 0.582 RESID 164 (R): N 122.191 122.191 118.010 4.181 RESID 164 (R): HA 4.324 4.324 4.334 -0.010 RESID 164 (R): CA 56.755 56.755 56.197 0.558 RESID 164 (R): CB 30.636 30.636 30.126 0.510 RESID 164 (R): H 8.052 8.052 7.841 0.211 RESID 165 (K): N 121.375 121.375 119.499 1.876 RESID 165 (K): HA 4.254 4.254 4.304 -0.050 RESID 165 (K): CA 57.334 57.334 58.045 -0.712 RESID 165 (K): CB 32.996 32.996 33.382 -0.386 RESID 165 (K): H 8.153 8.153 7.309 0.844 RESID 166 (G): N 109.574 109.574 107.886 1.688 RESID 166 (G): C 176.210 176.210 176.178 0.032 RESID 166 (G): CA 45.768 45.768 46.775 -1.007 RESID 166 (G): H 8.467 8.467 8.701 -0.234 RESID 167 (Q): N 119.816 119.816 119.680 0.136 RESID 167 (Q): HA 4.315 4.315 4.042 0.273 RESID 167 (Q): CA 56.242 56.242 58.341 -2.099 RESID 167 (Q): CB 29.532 29.532 27.837 1.695 RESID 167 (Q): H 8.156 8.156 8.064 0.092 RESID 168 (E): N 121.814 121.814 117.807 4.007 RESID 168 (E): HA 4.221 4.221 4.293 -0.071 RESID 168 (E): CA 57.379 57.379 57.290 0.089 RESID 168 (E): CB 30.090 30.090 29.232 0.858 RESID 168 (E): H 8.551 8.551 7.968 0.583 RESID 169 (R): N 121.365 121.365 117.206 4.159 RESID 169 (R): HA 4.424 4.424 4.170 0.254 RESID 169 (R): CA 56.261 56.261 57.162 -0.901 RESID 169 (R): CB 30.948 30.948 30.495 0.453 RESID 169 (R): H 8.300 8.300 7.527 0.773 RESID 170 (L): N 123.133 123.133 118.375 4.758 RESID 170 (L): HA 4.305 4.305 4.428 -0.123 RESID 170 (L): CA 55.390 55.390 55.497 -0.107 RESID 170 (L): CB 42.448 42.448 42.515 -0.067 RESID 170 (L): H 8.194 8.194 7.467 0.727 N HA C CA CB H RESID 4 (S): 1.619 0.270 0.759 -1.426 0.849 0.104 RESID 5 (N): 2.199 -0.450 -0.711 0.975 0.226 0.908 RESID 6 (R): -0.956 -0.111 -0.463 0.702 ----- 0.261 RESID 7 (E): -1.555 0.002 0.498 0.172 0.564 0.304 RESID 8 (L): 2.592 0.214 0.131 1.287 1.864 0.381 RESID 9 (V): -0.040 0.143 2.295 1.704 0.607 0.554 RESID 10 (V): -2.893 -0.036 1.557 -0.381 0.536 0.051 RESID 11 (D): 2.466 0.015 -0.671 1.511 2.716 -0.204 RESID 12 (F): 0.532 -0.194 0.619 2.161 0.976 0.938 RESID 13 (L): -2.855 0.061 0.404 -0.212 0.322 0.648 RESID 14 (S): -0.756 0.009 0.531 1.459 0.034 0.049 RESID 15 (Y): 4.178 0.227 2.397 0.035 -0.154 0.363 RESID 16 (K): 2.225 -0.332 1.437 0.127 -2.678 0.757 RESID 17 (L): -2.399 0.014 -1.765 0.691 -0.066 0.496 RESID 18 (S): 3.925 0.501 1.963 0.678 -0.373 0.136 RESID 19 (Q): 3.898 -0.129 -0.064 0.613 0.071 -0.151 RESID 20 (K): -0.687 -0.070 -2.024 -1.794 -0.504 -0.343 RESID 21 (G): -2.504 ----- -0.145 0.324 ----- -0.698 RESID 22 (Y): 0.603 0.332 0.210 -2.581 0.992 -0.585 RESID 23 (S): -0.260 0.217 -0.729 0.478 0.498 -0.200 RESID 24 (W): -0.782 -0.333 -0.331 0.507 1.123 0.139 RESID 25 (S): -5.396 0.142 -1.048 -1.149 0.541 -0.222 RESID 26 (Q): 0.396 -0.046 0.205 -0.424 0.642 -0.924 RESID 27 (F): 0.860 -0.065 0.573 0.617 1.411 -0.268 RESID 28 (S): -2.382 -0.019 0.096 1.089 -1.049 -0.238 RESID 29 (D): 3.061 0.119 -0.154 -0.963 -0.523 -0.209 RESID 30 (V): -0.859 0.389 -0.935 -3.293 1.591 0.002 RESID 31 (E): 6.602 -0.234 -1.631 -0.506 0.973 -0.085 RESID 32 (E): 2.157 0.092 -1.272 -1.952 0.699 0.141 RESID 33 (N): 5.303 -0.082 -0.047 -0.966 -1.216 0.457 RESID 34 (R): 1.871 -0.266 2.021 1.153 -1.749 0.918 RESID 35 (T): 1.838 -0.386 0.376 1.514 0.842 -0.028 RESID 36 (E): -3.521 -0.100 -0.396 0.616 0.881 -0.416 RESID 37 (A): 1.288 0.125 ----- -0.370 0.520 0.108 RESID 38 (P): ----- 0.093 0.263 0.504 -0.167 ----- RESID 39 (E): 4.658 0.111 1.052 0.562 0.857 0.101 RESID 40 (G): 3.336 ----- 0.267 1.018 ----- 1.115 RESID 41 (T): -1.893 0.158 0.080 -2.098 0.771 0.165 RESID 42 (E): 3.935 -0.026 -0.689 -0.238 0.097 -0.001 RESID 43 (S): -1.082 0.524 -0.164 -2.351 1.208 -0.207 RESID 44 (E): -0.726 0.102 -0.076 -0.244 0.214 -0.167 RESID 45 (A): 0.481 -0.023 0.995 0.369 0.298 0.591 RESID 46 (V): 1.525 -0.381 -0.613 0.718 -0.112 0.259 RESID 47 (K): -0.022 -0.109 0.242 0.690 0.825 -1.087 RESID 48 (Q): -2.614 -0.311 -0.792 1.024 0.039 0.478 RESID 49 (A): -2.300 -0.100 0.055 0.311 0.095 -0.139 RESID 50 (L): 1.471 -0.173 -0.123 0.793 0.747 0.052 RESID 51 (R): 0.730 -0.047 0.489 2.162 1.738 0.555 RESID 52 (E): -4.242 -0.029 1.175 0.313 0.435 0.497 RESID 53 (A): 2.448 0.280 1.142 0.554 0.612 0.203 RESID 54 (G): -0.262 ----- 0.322 -0.324 ----- 1.068 RESID 55 (D): 1.045 -0.066 0.402 0.687 -1.262 0.437 RESID 56 (E): 3.460 0.044 0.292 0.617 -0.060 0.313 RESID 57 (F): 2.715 -0.482 0.054 2.079 -0.034 0.880 RESID 58 (E): -1.498 -0.010 -1.028 0.267 0.270 0.087 RESID 59 (L): 3.361 -0.047 1.357 0.658 1.187 0.311 RESID 60 (R): -1.501 -0.345 ----- 0.158 -0.030 0.037 RESID 64 (A): 1.073 0.141 ----- -0.861 0.332 0.043 RESID 65 (F): -2.684 ----- -1.179 ----- 0.537 0.139 RESID 66 (S): 0.802 0.561 -0.492 0.051 0.823 0.565 RESID 67 (D): 3.410 0.098 -0.691 -0.922 -1.032 0.458 RESID 68 (L): 1.888 -0.226 1.202 1.920 1.832 0.616 RESID 69 (T): -2.331 -0.042 1.361 -0.070 0.123 1.142 RESID 70 (S): 1.370 0.336 2.490 0.262 -0.122 0.098 RESID 71 (Q): 0.078 0.094 -0.677 0.193 ----- 0.239 RESID 72 (L): -0.418 0.120 ----- -1.817 -0.493 -0.461 RESID 73 (H): 6.252 0.114 0.244 -0.211 0.307 -0.078 RESID 74 (I): -2.346 -0.084 -0.390 0.116 1.191 0.679 RESID 75 (T): -6.958 0.308 ----- -0.822 0.956 -0.758 RESID 76 (P): ----- 0.172 ----- 3.649 -0.621 ----- RESID 77 (G): ----- ----- -0.212 -0.918 ----- ----- RESID 78 (T): -4.291 0.927 0.436 -2.115 2.263 -0.266 RESID 79 (A): 1.659 -0.138 -0.915 2.732 2.395 0.196 RESID 80 (Y): 1.155 -1.562 -1.422 2.993 0.267 1.163 RESID 81 (Q): -0.438 -0.339 1.110 1.026 -0.848 0.521 RESID 82 (S): -1.762 -0.005 -1.747 1.068 -0.201 0.357 RESID 83 (F): -0.052 -0.310 -1.083 3.827 0.776 -0.463 RESID 84 (E): -2.361 -0.191 -0.703 -0.738 0.959 0.772 RESID 85 (Q): -0.369 -0.094 0.576 0.467 0.103 0.043 RESID 86 (V): -0.019 -0.441 0.316 1.839 0.325 0.848 RESID 87 (V): -2.364 -0.203 -0.642 1.458 0.835 -0.039 RESID 88 (N): -1.042 -0.636 1.386 -0.989 -1.661 0.103 RESID 89 (E): -2.528 -0.009 -1.039 -0.188 1.339 -0.221 RESID 90 (L): 3.661 -0.398 -1.514 0.637 0.814 -0.194 RESID 91 (F): -5.619 0.864 1.136 -1.458 -0.769 -0.596 RESID 92 (R): 3.230 0.287 1.155 2.814 0.376 0.390 RESID 93 (D): -6.076 0.223 0.784 -1.188 -0.966 0.809 RESID 94 (G): 0.367 ----- -2.930 0.486 ----- -0.186 RESID 95 (V): -5.420 0.142 -0.503 -1.047 4.339 -0.158 RESID 96 (N): -8.288 -0.976 -1.753 1.318 -1.502 -1.311 RESID 97 (W): -3.122 -0.509 0.195 -0.524 2.433 -0.424 RESID 98 (G): 2.598 ----- 1.461 1.817 ----- -0.051 RESID 99 (R): -2.447 -0.175 -0.063 1.880 2.054 1.204 RESID 100 (I): 1.735 0.348 0.446 2.751 -0.119 0.600 RESID 101 (V): 1.618 -0.200 0.883 0.934 0.385 1.089 RESID 102 (A): 1.415 -0.329 -1.014 0.515 1.827 0.518 RESID 103 (F): 0.135 -0.183 -0.401 -0.273 0.247 0.515 RESID 104 (F): 2.611 -0.289 0.147 3.475 -0.109 0.191 RESID 105 (S): -1.306 0.551 1.031 2.187 0.592 0.897 RESID 106 (F): 4.081 -0.122 -2.739 0.393 1.071 0.738 RESID 107 (G): -0.130 ----- 0.300 1.821 ----- -0.136 RESID 108 (G): -2.445 ----- -1.292 1.511 ----- 0.648 RESID 109 (A): 0.186 -0.015 1.798 0.555 0.030 -0.202 RESID 110 (L): -1.378 -0.285 1.073 0.152 1.719 0.374 RESID 111 (C): 0.556 -0.171 -1.096 0.606 -0.764 0.303 RESID 112 (V): -1.467 -0.040 -0.600 0.815 0.411 0.502 RESID 113 (E): 0.451 0.014 -0.749 0.854 1.166 -0.655 RESID 114 (S): -0.663 -0.463 -0.647 1.999 -1.477 0.002 RESID 115 (V): -0.823 -0.443 -1.729 1.862 0.221 -0.020 RESID 116 (D): -0.324 0.080 0.654 0.501 0.511 -0.528 RESID 117 (K): -2.389 0.106 -0.211 -0.367 0.459 0.164 RESID 118 (E): -1.732 0.065 0.276 0.650 -0.451 -0.339 RESID 119 (M): 3.746 0.173 0.608 -0.251 0.355 0.664 RESID 120 (Q): -0.272 -0.228 0.243 1.433 0.647 0.532 RESID 121 (V): 3.541 0.179 0.735 -0.335 0.658 0.414 RESID 122 (L): -3.334 -0.514 -1.024 0.239 1.712 -0.053 RESID 123 (V): 0.098 -0.192 -1.097 1.162 -0.124 0.157 RESID 124 (S): -2.994 -0.167 0.591 -0.111 -0.309 0.489 RESID 125 (R): -1.189 -0.511 -3.752 -0.574 -1.048 -0.722 RESID 126 (I): -1.696 -0.976 0.150 -0.208 0.442 -0.582 RESID 127 (A): -2.619 -0.206 -0.046 -0.055 0.567 -0.417 RESID 128 (A): -2.102 0.215 1.377 0.211 -0.176 -0.211 RESID 129 (W): 3.427 0.422 2.280 -2.615 -0.553 1.431 RESID 130 (M): -0.923 -0.019 -1.019 0.383 3.007 0.298 RESID 131 (A): 0.190 -0.220 -0.800 0.958 -0.599 0.280 RESID 132 (T): -1.571 0.032 -0.258 0.010 0.505 0.639 RESID 133 (Y): -1.150 -0.098 1.172 1.630 0.863 -0.445 RESID 134 (L): -0.935 0.085 -1.038 0.914 0.809 0.127 RESID 135 (N): -1.736 -0.096 -0.633 0.243 0.792 0.007 RESID 136 (D): -2.177 -0.186 -0.252 -0.003 -0.541 0.178 RESID 137 (H): -3.926 0.160 -1.030 -2.578 0.473 -0.144 RESID 138 (L): -2.350 0.271 -1.289 -0.794 1.346 -0.467 RESID 139 (E): 1.658 0.317 ----- -1.029 -0.366 -0.104 RESID 140 (P): ----- 0.037 0.678 0.687 -0.425 ----- RESID 141 (W): -0.907 -0.438 0.861 2.479 -0.390 -0.278 RESID 142 (I): 3.654 -0.335 0.855 0.857 1.036 -0.095 RESID 143 (Q): -0.202 -0.065 0.937 0.361 0.305 0.632 RESID 144 (E): 1.823 0.033 -0.718 -0.148 1.036 -0.047 RESID 145 (N): 2.642 -0.206 -2.009 0.108 -1.736 -0.774 RESID 146 (G): -0.852 ----- 2.275 0.836 ----- -0.637 RESID 147 (G): 0.728 ----- -1.284 0.294 ----- 1.062 RESID 148 (W): -3.205 0.010 0.982 -0.325 0.030 -0.143 RESID 149 (D): 0.313 -0.015 1.200 -0.468 0.253 -0.015 RESID 150 (T): 1.270 -0.076 -1.325 0.968 -0.504 -0.532 RESID 151 (F): -0.037 -1.104 0.019 1.156 -1.107 -1.269 RESID 152 (V): -0.122 -0.644 0.885 1.294 0.539 0.172 RESID 153 (E): 0.543 -0.168 0.666 0.802 0.463 -0.202 RESID 154 (L): -0.976 0.009 0.767 0.291 2.080 0.617 RESID 155 (Y): -1.468 -0.425 0.853 2.545 0.684 0.074 RESID 156 (G): 1.380 ----- 0.124 1.396 ----- 0.787 RESID 157 (N): 0.334 0.239 -0.286 -0.318 0.324 0.038 RESID 158 (N): -6.144 0.057 1.726 -2.323 0.717 0.011 RESID 159 (A): 0.313 0.100 -4.279 -1.082 0.900 -0.110 RESID 160 (A): 2.478 0.072 -1.456 -0.875 0.334 -0.093 RESID 161 (A): 0.227 0.249 -1.051 -1.432 0.874 0.461 RESID 162 (E): 2.049 0.189 -1.744 -1.137 0.753 -0.119 RESID 163 (S): -1.139 0.156 -1.520 -1.606 0.588 0.582 RESID 164 (R): 4.181 -0.010 ----- 0.558 0.510 0.211 RESID 165 (K): 1.876 -0.050 ----- -0.712 -0.386 0.844 RESID 166 (G): 1.688 ----- 0.032 -1.007 ----- -0.234 RESID 167 (Q): 0.136 0.273 ----- -2.099 1.695 0.092 RESID 168 (E): 4.007 -0.071 ----- 0.089 0.858 0.583 RESID 169 (R): 4.159 0.254 ----- -0.901 0.453 0.773 RESID 170 (L): 4.758 -0.123 ----- -0.107 -0.067 0.727 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 160 Average Difference: -0.042 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 176 Average Difference: 0.011 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 152 Average Difference: 0.058 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.300 ppm Count: 164 Average Difference: -0.286 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 151 Average Difference: -0.405 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 160 Average Difference: -0.148 +/- 0.504 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.069 0.306 RESID 3 (Q): C 176.529 176.529 177.408 -0.879 RESID 3 (Q): CA 56.755 56.755 58.784 -2.029 RESID 3 (Q): CB 29.317 29.317 28.235 1.083 RESID 4 (S): N 116.817 116.817 112.293 4.524 RESID 4 (S): HA 4.446 4.446 4.268 0.178 RESID 4 (S): C 176.098 176.098 175.127 0.971 RESID 4 (S): CA 59.147 59.147 59.978 -0.831 RESID 4 (S): CB 63.459 63.459 62.423 1.036 RESID 4 (S): H 8.641 8.641 8.455 0.186 RESID 5 (N): N 122.817 122.817 119.617 3.200 RESID 5 (N): HA 4.036 4.036 4.299 -0.263 RESID 5 (N): C 176.367 176.367 176.619 -0.252 RESID 5 (N): CA 56.222 56.222 54.554 1.668 RESID 5 (N): CB 38.469 38.469 38.144 0.325 RESID 5 (N): H 8.589 8.589 7.560 1.029 RESID 6 (R): N 120.088 120.088 121.206 -1.118 RESID 6 (R): HA 3.920 3.920 4.011 -0.091 RESID 6 (R): C 177.286 177.286 177.598 -0.312 RESID 6 (R): CA 59.911 59.911 59.036 0.875 RESID 6 (R): H 8.230 8.230 7.995 0.235 RESID 7 (E): N 117.907 117.907 119.947 -2.040 RESID 7 (E): HA 3.882 3.882 3.836 0.046 RESID 7 (E): C 179.300 179.300 178.845 0.455 RESID 7 (E): CA 59.466 59.466 59.209 0.257 RESID 7 (E): CB 29.693 29.693 28.994 0.699 RESID 7 (E): H 7.975 7.975 7.628 0.347 RESID 8 (L): N 119.766 119.766 117.403 2.363 RESID 8 (L): HA 3.856 3.856 3.819 0.037 RESID 8 (L): C 178.375 178.375 178.126 0.249 RESID 8 (L): CA 58.251 58.251 57.474 0.777 RESID 8 (L): CB 42.104 42.104 40.691 1.413 RESID 8 (L): H 7.749 7.749 7.427 0.322 RESID 9 (V): N 117.742 117.742 116.940 0.802 RESID 9 (V): HA 3.665 3.665 3.421 0.244 RESID 9 (V): C 179.838 179.838 177.867 1.971 RESID 9 (V): CA 67.818 67.818 65.103 2.715 RESID 9 (V): CB 32.498 32.498 31.775 0.723 RESID 9 (V): H 7.716 7.716 7.159 0.557 RESID 10 (V): N 117.760 117.760 121.682 -3.922 RESID 10 (V): HA 2.815 2.815 3.445 -0.630 RESID 10 (V): C 178.668 178.668 177.463 1.205 RESID 10 (V): CA 67.110 67.110 67.747 -0.637 RESID 10 (V): CB 31.467 31.467 31.018 0.449 RESID 10 (V): H 8.426 8.426 8.551 -0.125 RESID 11 (D): N 121.135 121.135 118.639 2.496 RESID 11 (D): HA 4.064 4.064 4.126 -0.062 RESID 11 (D): C 177.488 177.488 178.490 -1.002 RESID 11 (D): CA 58.996 58.996 57.222 1.774 RESID 11 (D): CB 43.390 43.390 40.788 2.602 RESID 11 (D): H 8.192 8.192 8.312 -0.120 RESID 12 (F): N 120.222 120.222 119.490 0.732 RESID 12 (F): HA 3.963 3.963 4.215 -0.252 RESID 12 (F): C 178.008 178.008 177.020 0.988 RESID 12 (F): CA 63.432 63.432 61.548 1.884 RESID 12 (F): CB 40.081 40.081 39.389 0.692 RESID 12 (F): H 8.246 8.246 7.391 0.855 RESID 13 (L): N 116.847 116.847 120.230 -3.383 RESID 13 (L): HA 3.977 3.977 3.936 0.041 RESID 13 (L): C 179.511 179.511 178.904 0.607 RESID 13 (L): CA 58.421 58.421 58.885 -0.464 RESID 13 (L): CB 41.726 41.726 41.739 -0.013 RESID 13 (L): H 8.918 8.918 8.680 0.238 RESID 14 (S): N 114.271 114.271 114.392 -0.121 RESID 14 (S): HA 4.272 4.272 4.196 0.076 RESID 14 (S): C 177.166 177.166 176.502 0.664 RESID 14 (S): CA 62.926 62.926 61.893 1.033 RESID 14 (S): CB 62.677 62.677 63.182 -0.505 RESID 14 (S): H 8.559 8.559 8.738 -0.179 RESID 15 (Y): N 125.292 125.292 122.097 3.195 RESID 15 (Y): HA 4.389 4.389 4.256 0.133 RESID 15 (Y): C 178.269 178.269 177.123 1.146 RESID 15 (Y): CA 60.215 60.215 61.082 -0.867 RESID 15 (Y): CB 38.151 38.151 38.416 -0.265 RESID 15 (Y): H 8.305 8.305 7.598 0.707 RESID 16 (K): N 120.173 120.173 117.702 2.471 RESID 16 (K): HA 3.804 3.804 4.320 -0.516 RESID 16 (K): C 180.415 180.415 177.884 2.531 RESID 16 (K): CA 57.438 57.438 56.793 0.645 RESID 16 (K): CB 30.037 30.037 32.243 -2.206 RESID 16 (K): H 8.264 8.264 7.677 0.587 RESID 17 (L): N 118.800 118.800 118.897 -0.097 RESID 17 (L): HA 4.058 4.058 4.447 -0.389 RESID 17 (L): C 177.105 177.105 179.084 -1.979 RESID 17 (L): CA 58.793 58.793 55.934 2.859 RESID 17 (L): CB 41.425 41.425 41.254 0.171 RESID 17 (L): H 8.693 8.693 8.311 0.382 RESID 18 (S): N 117.762 117.762 114.664 3.098 RESID 18 (S): HA 4.706 4.706 4.194 0.512 RESID 18 (S): C 178.503 178.503 176.040 2.463 RESID 18 (S): CA 61.704 61.704 61.378 0.326 RESID 18 (S): CB 62.859 62.859 63.097 -0.238 RESID 18 (S): H 8.437 8.437 7.727 0.710 RESID 19 (Q): N 122.817 122.817 117.734 5.083 RESID 19 (Q): HA 4.018 4.018 4.170 -0.152 RESID 19 (Q): C 177.172 177.172 176.882 0.290 RESID 19 (Q): CA 58.499 58.499 57.704 0.795 RESID 19 (Q): CB 28.990 28.990 28.571 0.419 RESID 19 (Q): H 7.652 7.652 7.739 -0.087 RESID 20 (K): N 116.692 116.692 117.821 -1.129 RESID 20 (K): HA 4.425 4.425 4.520 -0.095 RESID 20 (K): C 175.539 175.539 177.359 -1.820 RESID 20 (K): CA 54.153 54.153 55.780 -1.627 RESID 20 (K): CB 32.916 32.916 33.813 -0.897 RESID 20 (K): H 7.266 7.266 7.656 -0.390 RESID 21 (G): N 105.457 105.457 106.987 -1.530 RESID 21 (G): C 174.021 174.021 173.933 0.088 RESID 21 (G): CA 45.456 45.456 45.114 0.342 RESID 21 (G): H 7.589 7.589 8.211 -0.622 RESID 22 (Y): N 119.668 119.668 118.893 0.775 RESID 22 (Y): HA 5.116 5.116 4.773 0.343 RESID 22 (Y): C 175.042 175.042 174.447 0.595 RESID 22 (Y): CA 55.437 55.437 57.139 -1.702 RESID 22 (Y): CB 41.219 41.219 42.194 -0.974 RESID 22 (Y): H 7.842 7.842 8.291 -0.449 RESID 23 (S): N 115.031 115.031 114.462 0.569 RESID 23 (S): HA 4.941 4.941 4.662 0.279 RESID 23 (S): C 174.557 174.557 174.500 0.057 RESID 23 (S): CA 56.706 56.706 56.408 0.298 RESID 23 (S): CB 65.093 65.093 64.820 0.273 RESID 23 (S): H 8.634 8.634 8.472 0.162 RESID 24 (W): N 127.808 127.808 129.068 -1.260 RESID 24 (W): HA 4.297 4.297 4.495 -0.198 RESID 24 (W): C 176.997 176.997 176.968 0.029 RESID 24 (W): CA 60.593 60.593 60.338 0.255 RESID 24 (W): CB 30.889 30.889 29.771 1.117 RESID 24 (W): H 9.091 9.091 9.199 -0.108 RESID 25 (S): N 111.115 111.115 113.731 -2.616 RESID 25 (S): HA 4.079 4.079 3.069 1.010 RESID 25 (S): C 175.305 175.305 175.385 -0.080 RESID 25 (S): CA 60.439 60.439 59.232 1.207 RESID 25 (S): CB 62.973 62.973 61.985 0.988 RESID 25 (S): H 8.301 8.301 7.940 0.361 RESID 26 (Q): N 119.253 119.253 117.704 1.549 RESID 26 (Q): HA 3.857 3.857 3.908 -0.051 RESID 26 (Q): C 176.318 176.318 176.679 -0.361 RESID 26 (Q): CA 57.258 57.258 57.869 -0.611 RESID 26 (Q): CB 28.738 28.738 28.298 0.440 RESID 26 (Q): H 7.478 7.478 7.986 -0.508 RESID 27 (F): N 115.735 115.735 114.879 0.856 RESID 27 (F): HA 4.603 4.603 4.574 0.029 RESID 27 (F): C 174.852 174.852 175.685 -0.833 RESID 27 (F): CA 56.468 56.468 57.026 -0.558 RESID 27 (F): CB 40.305 40.305 40.008 0.297 RESID 27 (F): H 7.221 7.221 7.106 0.115 RESID 28 (S): N 113.528 113.528 115.740 -2.212 RESID 28 (S): HA 4.088 4.088 4.449 -0.361 RESID 28 (S): C 173.632 173.632 172.843 0.789 RESID 28 (S): CA 57.445 57.445 58.651 -1.206 RESID 28 (S): CB 63.955 63.955 64.632 -0.677 RESID 28 (S): H 7.161 7.161 7.577 -0.416 RESID 29 (D): N 122.859 122.859 122.200 0.659 RESID 29 (D): HA 4.590 4.590 5.043 -0.453 RESID 29 (D): C 176.298 176.298 177.955 -1.657 RESID 29 (D): CA 54.109 54.109 54.590 -0.481 RESID 29 (D): CB 41.254 41.254 42.577 -1.323 RESID 29 (D): H 8.356 8.356 8.637 -0.281 RESID 30 (V): N 119.305 119.305 119.555 -0.250 RESID 30 (V): HA 4.093 4.093 3.686 0.407 RESID 30 (V): C 176.189 176.189 176.525 -0.336 RESID 30 (V): CA 62.422 62.422 66.532 -4.110 RESID 30 (V): CB 33.194 33.194 31.704 1.490 RESID 30 (V): H 7.967 7.967 7.467 0.500 RESID 31 (E): N 124.780 124.780 118.255 6.525 RESID 31 (E): HA 4.295 4.295 4.562 -0.267 RESID 31 (E): C 176.499 176.499 177.868 -1.369 RESID 31 (E): CA 56.578 56.578 56.819 -0.241 RESID 31 (E): CB 30.343 30.343 29.488 0.855 RESID 31 (E): H 8.548 8.548 8.342 0.206 RESID 32 (E): N 122.420 122.420 120.873 1.547 RESID 32 (E): HA 4.233 4.233 4.089 0.144 RESID 32 (E): C 176.164 176.164 177.020 -0.856 RESID 32 (E): CA 56.665 56.665 59.093 -2.428 RESID 32 (E): CB 30.498 30.498 29.644 0.854 RESID 32 (E): H 8.457 8.457 7.973 0.484 RESID 33 (N): N 119.783 119.783 116.730 3.053 RESID 33 (N): HA 4.689 4.689 4.683 0.006 RESID 33 (N): C 174.996 174.996 176.093 -1.097 RESID 33 (N): CA 53.396 53.396 54.522 -1.125 RESID 33 (N): CB 38.999 38.999 39.504 -0.505 RESID 33 (N): H 8.529 8.529 8.042 0.487 RESID 34 (R): N 122.217 122.217 120.968 1.249 RESID 34 (R): HA 4.425 4.425 4.693 -0.268 RESID 34 (R): C 176.461 176.461 175.356 1.105 RESID 34 (R): CA 56.149 56.149 55.284 0.865 RESID 34 (R): CB 30.959 30.959 31.175 -0.216 RESID 34 (R): H 8.365 8.365 7.908 0.457 RESID 35 (T): N 115.986 115.986 113.878 2.108 RESID 35 (T): HA 4.328 4.328 4.710 -0.382 RESID 35 (T): C 174.409 174.409 174.101 0.308 RESID 35 (T): CA 62.108 62.108 61.081 1.027 RESID 35 (T): CB 69.854 69.854 69.375 0.479 RESID 35 (T): H 8.300 8.300 8.379 -0.079 RESID 36 (E): N 123.177 123.177 127.150 -3.973 RESID 36 (E): HA 4.311 4.311 4.351 -0.040 RESID 36 (E): C 175.637 175.637 175.520 0.117 RESID 36 (E): CA 56.354 56.354 56.448 -0.094 RESID 36 (E): CB 30.431 30.431 30.215 0.216 RESID 36 (E): H 8.423 8.423 8.791 -0.368 RESID 37 (A): N 126.240 126.240 123.375 2.865 RESID 37 (A): HA 4.611 4.611 4.619 -0.008 RESID 37 (A): CA 50.603 50.603 50.615 -0.012 RESID 37 (A): CB 18.656 18.656 18.898 -0.242 RESID 37 (A): H 8.321 8.321 7.997 0.324 RESID 38 (P): HA 4.427 4.427 4.442 -0.015 RESID 38 (P): C 177.061 177.061 176.890 0.171 RESID 38 (P): CA 63.229 63.229 62.264 0.966 RESID 38 (P): CB 32.216 32.216 32.411 -0.195 RESID 39 (E): N 121.250 121.250 116.171 5.079 RESID 39 (E): HA 4.298 4.298 4.090 0.208 RESID 39 (E): C 177.118 177.118 176.336 0.782 RESID 39 (E): CA 56.993 56.993 57.107 -0.114 RESID 39 (E): CB 30.524 30.524 29.888 0.636 RESID 39 (E): H 8.648 8.648 8.537 0.111 RESID 40 (G): N 110.347 110.347 107.412 2.935 RESID 40 (G): C 174.654 174.654 173.623 1.031 RESID 40 (G): CA 45.645 45.645 44.863 0.782 RESID 40 (G): H 8.533 8.533 7.923 0.610 RESID 41 (T): N 113.025 113.025 116.342 -3.317 RESID 41 (T): HA 4.388 4.388 4.340 0.048 RESID 41 (T): C 175.573 175.573 175.578 -0.005 RESID 41 (T): CA 62.426 62.426 64.118 -1.692 RESID 41 (T): CB 70.005 70.005 69.195 0.810 RESID 41 (T): H 8.229 8.229 8.203 0.026 RESID 42 (E): N 123.335 123.335 119.103 4.232 RESID 42 (E): HA 4.335 4.335 4.374 -0.039 RESID 42 (E): C 177.283 177.283 177.753 -0.470 RESID 42 (E): CA 57.760 57.760 57.600 0.160 RESID 42 (E): CB 29.844 29.844 29.990 -0.146 RESID 42 (E): H 8.887 8.887 8.714 0.173 RESID 43 (S): N 115.443 115.443 117.034 -1.591 RESID 43 (S): HA 4.417 4.417 4.026 0.391 RESID 43 (S): C 175.798 175.798 176.165 -0.367 RESID 43 (S): CA 59.056 59.056 61.324 -2.268 RESID 43 (S): CB 63.783 63.783 62.657 1.126 RESID 43 (S): H 8.468 8.468 8.417 0.051 RESID 44 (E): N 123.106 123.106 123.042 0.064 RESID 44 (E): HA 3.992 3.992 3.851 0.141 RESID 44 (E): C 177.925 177.925 178.018 -0.093 RESID 44 (E): CA 59.108 59.108 59.748 -0.640 RESID 44 (E): CB 29.565 29.565 29.448 0.117 RESID 44 (E): H 8.282 8.282 8.529 -0.247 RESID 45 (A): N 120.850 120.850 120.400 0.450 RESID 45 (A): HA 4.147 4.147 4.186 -0.039 RESID 45 (A): C 180.635 180.635 179.744 0.891 RESID 45 (A): CA 55.241 55.241 55.036 0.205 RESID 45 (A): CB 18.716 18.716 18.267 0.449 RESID 45 (A): H 8.233 8.233 7.944 0.289 RESID 46 (V): N 118.913 118.913 117.870 1.043 RESID 46 (V): HA 3.503 3.503 3.948 -0.445 RESID 46 (V): C 176.771 176.771 177.418 -0.647 RESID 46 (V): CA 66.229 66.229 65.611 0.618 RESID 46 (V): CB 31.865 31.865 31.612 0.253 RESID 46 (V): H 7.548 7.548 7.752 -0.204 RESID 47 (K): N 117.935 117.935 118.673 -0.738 RESID 47 (K): HA 3.737 3.737 3.992 -0.255 RESID 47 (K): C 178.951 178.951 178.973 -0.022 RESID 47 (K): CA 59.828 59.828 59.339 0.489 RESID 47 (K): CB 32.573 32.573 31.817 0.756 RESID 47 (K): H 7.456 7.456 8.624 -1.168 RESID 48 (Q): N 116.287 116.287 118.718 -2.431 RESID 48 (Q): HA 3.717 3.717 4.026 -0.309 RESID 48 (Q): C 177.590 177.590 178.672 -1.082 RESID 48 (Q): CA 59.075 59.075 58.385 0.690 RESID 48 (Q): CB 28.165 28.165 28.112 0.053 RESID 48 (Q): H 8.179 8.179 7.948 0.231 RESID 49 (A): N 120.449 120.449 122.466 -2.017 RESID 49 (A): HA 4.267 4.267 4.354 -0.087 RESID 49 (A): C 179.633 179.633 179.651 -0.018 RESID 49 (A): CA 55.095 55.095 54.803 0.292 RESID 49 (A): CB 18.769 18.769 18.923 -0.154 RESID 49 (A): H 7.814 7.814 8.078 -0.264 RESID 50 (L): N 120.427 120.427 119.681 0.746 RESID 50 (L): HA 4.148 4.148 4.368 -0.220 RESID 50 (L): C 179.311 179.311 179.339 -0.028 RESID 50 (L): CA 58.647 58.647 58.010 0.637 RESID 50 (L): CB 42.388 42.388 41.794 0.594 RESID 50 (L): H 8.484 8.484 8.401 0.083 RESID 51 (R): N 118.902 118.902 117.489 1.413 RESID 51 (R): HA 3.819 3.819 4.272 -0.453 RESID 51 (R): C 178.533 178.533 178.051 0.482 RESID 51 (R): CA 61.065 61.065 58.967 2.098 RESID 51 (R): CB 30.927 30.927 29.530 1.397 RESID 51 (R): H 8.254 8.254 7.924 0.330 RESID 52 (E): N 116.705 116.705 120.436 -3.731 RESID 52 (E): HA 4.174 4.174 4.285 -0.111 RESID 52 (E): C 180.043 180.043 178.813 1.230 RESID 52 (E): CA 59.602 59.602 58.674 0.928 RESID 52 (E): CB 29.710 29.710 29.316 0.394 RESID 52 (E): H 8.004 8.004 7.638 0.366 RESID 53 (A): N 123.844 123.844 122.324 1.520 RESID 53 (A): HA 4.498 4.498 4.358 0.140 RESID 53 (A): C 181.211 181.211 179.696 1.515 RESID 53 (A): CA 55.332 55.332 54.878 0.454 RESID 53 (A): CB 19.172 19.172 18.916 0.256 RESID 53 (A): H 8.902 8.902 8.716 0.186 RESID 54 (G): N 107.440 107.440 106.813 0.627 RESID 54 (G): C 176.292 176.292 175.879 0.413 RESID 54 (G): CA 47.128 47.128 47.277 -0.149 RESID 54 (G): H 9.226 9.226 8.756 0.470 RESID 55 (D): N 124.089 124.089 121.960 2.129 RESID 55 (D): HA 4.554 4.554 4.729 -0.175 RESID 55 (D): C 179.131 179.131 177.928 1.203 RESID 55 (D): CA 57.971 57.971 57.566 0.406 RESID 55 (D): CB 39.803 39.803 41.214 -1.411 RESID 55 (D): H 8.673 8.673 7.982 0.691 RESID 56 (E): N 121.669 121.669 118.462 3.207 RESID 56 (E): HA 4.173 4.173 4.142 0.031 RESID 56 (E): C 178.660 178.660 178.642 0.018 RESID 56 (E): CA 59.685 59.685 58.450 1.236 RESID 56 (E): CB 29.569 29.569 29.596 -0.027 RESID 56 (E): H 8.282 8.282 7.765 0.517 RESID 57 (F): N 122.187 122.187 119.299 2.888 RESID 57 (F): HA 4.058 4.058 4.199 -0.141 RESID 57 (F): C 176.939 176.939 177.333 -0.394 RESID 57 (F): CA 62.544 62.544 61.190 1.354 RESID 57 (F): CB 40.424 40.424 39.085 1.339 RESID 57 (F): H 8.700 8.700 7.771 0.929 RESID 58 (E): N 118.258 118.258 120.619 -2.361 RESID 58 (E): HA 3.790 3.790 3.963 -0.173 RESID 58 (E): C 177.688 177.688 178.564 -0.876 RESID 58 (E): CA 59.740 59.740 60.104 -0.364 RESID 58 (E): CB 30.006 30.006 29.681 0.325 RESID 58 (E): H 8.695 8.695 8.123 0.572 RESID 59 (L): N 118.684 118.684 117.122 1.562 RESID 59 (L): HA 4.035 4.035 3.968 0.067 RESID 59 (L): C 179.379 179.379 178.903 0.476 RESID 59 (L): CA 58.034 58.034 58.160 -0.126 RESID 59 (L): CB 42.266 42.266 41.249 1.017 RESID 59 (L): H 7.941 7.941 7.703 0.238 RESID 60 (R): N 117.228 117.228 119.205 -1.977 RESID 60 (R): HA 3.774 3.774 3.861 -0.087 RESID 60 (R): CA 58.716 58.716 59.097 -0.381 RESID 60 (R): CB 30.428 30.428 29.859 0.569 RESID 60 (R): H 7.587 7.587 7.552 0.035 RESID 64 (A): N 121.699 121.699 120.227 1.472 RESID 64 (A): HA 4.379 4.379 4.605 -0.226 RESID 64 (A): CA 53.756 53.756 53.874 -0.118 RESID 64 (A): CB 19.538 19.538 19.610 -0.072 RESID 64 (A): H 8.076 8.076 7.826 0.250 RESID 65 (F): N 115.362 115.362 118.640 -3.278 RESID 65 (F): C 176.282 176.282 176.988 -0.706 RESID 65 (F): CB 39.029 39.029 38.445 0.584 RESID 65 (F): H 8.191 8.191 9.248 -1.057 RESID 66 (S): N 115.192 115.192 115.790 -0.598 RESID 66 (S): HA 4.331 4.331 3.661 0.670 RESID 66 (S): C 175.456 175.456 175.644 -0.188 RESID 66 (S): CA 60.574 60.574 61.050 -0.476 RESID 66 (S): CB 63.361 63.361 62.514 0.847 RESID 66 (S): H 7.835 7.835 8.009 -0.174 RESID 67 (D): N 124.040 124.040 120.738 3.302 RESID 67 (D): HA 4.658 4.658 4.597 0.061 RESID 67 (D): C 177.566 177.566 178.630 -1.064 RESID 67 (D): CA 55.296 55.296 55.859 -0.563 RESID 67 (D): CB 40.578 40.578 41.381 -0.803 RESID 67 (D): H 8.483 8.483 7.834 0.649 RESID 68 (L): N 122.447 122.447 121.529 0.918 RESID 68 (L): HA 4.033 4.033 4.129 -0.096 RESID 68 (L): C 179.266 179.266 178.513 0.753 RESID 68 (L): CA 58.413 58.413 57.339 1.074 RESID 68 (L): CB 43.054 43.054 41.471 1.583 RESID 68 (L): H 9.025 9.025 8.623 0.402 RESID 69 (T): N 110.572 110.572 112.221 -1.649 RESID 69 (T): HA 3.824 3.824 3.905 -0.081 RESID 69 (T): C 178.068 178.068 176.803 1.265 RESID 69 (T): CA 66.646 66.646 66.658 -0.012 RESID 69 (T): CB 68.124 68.124 67.770 0.354 RESID 69 (T): H 9.007 9.007 8.116 0.891 RESID 70 (S): N 117.644 117.644 116.860 0.784 RESID 70 (S): HA 4.345 4.345 4.069 0.276 RESID 70 (S): C 178.468 178.468 176.105 2.363 RESID 70 (S): CA 61.140 61.140 60.809 0.332 RESID 70 (S): CB 62.779 62.779 62.764 0.015 RESID 70 (S): H 7.771 7.771 7.663 0.108 RESID 71 (Q): N 119.347 119.347 119.920 -0.573 RESID 71 (Q): HA 4.030 4.030 3.949 0.081 RESID 71 (Q): C 177.013 177.013 177.909 -0.896 RESID 71 (Q): CA 58.318 58.318 58.446 -0.128 RESID 71 (Q): H 7.937 7.937 7.467 0.470 RESID 72 (L): N 115.012 115.012 115.084 -0.072 RESID 72 (L): HA 4.327 4.327 4.213 0.114 RESID 72 (L): CA 54.491 54.491 56.252 -1.760 RESID 72 (L): CB 42.493 42.493 42.894 -0.401 RESID 72 (L): H 7.715 7.715 8.337 -0.622 RESID 73 (H): N 118.079 118.079 113.021 5.058 RESID 73 (H): HA 4.337 4.337 4.275 0.062 RESID 73 (H): C 174.826 174.826 174.653 0.173 RESID 73 (H): CA 56.188 56.188 56.475 -0.287 RESID 73 (H): CB 27.203 27.203 26.716 0.487 RESID 73 (H): H 7.586 7.586 7.451 0.135 RESID 74 (I): N 118.488 118.488 121.170 -2.682 RESID 74 (I): HA 3.878 3.878 4.053 -0.175 RESID 74 (I): C 175.446 175.446 176.062 -0.616 RESID 74 (I): CA 62.196 62.196 62.662 -0.466 RESID 74 (I): CB 37.714 37.714 36.804 0.910 RESID 74 (I): H 8.404 8.404 7.895 0.509 RESID 75 (T): N 115.051 115.051 123.221 -8.170 RESID 75 (T): HA 4.981 4.981 4.770 0.211 RESID 75 (T): CA 59.156 59.156 59.378 -0.222 RESID 75 (T): CB 71.031 71.031 70.040 0.991 RESID 75 (T): H 7.299 7.299 8.050 -0.751 RESID 76 (P): HA 4.377 4.377 4.244 0.133 RESID 76 (P): CA 67.039 67.039 63.395 3.644 RESID 76 (P): CB 31.560 31.560 32.152 -0.592 RESID 77 (G): C 175.290 175.290 176.038 -0.748 RESID 77 (G): CA 46.132 46.132 47.608 -1.476 RESID 78 (T): N 108.623 108.623 113.819 -5.196 RESID 78 (T): HA 4.875 4.875 4.135 0.740 RESID 78 (T): C 175.811 175.811 175.461 0.350 RESID 78 (T): CA 61.607 61.607 63.295 -1.688 RESID 78 (T): CB 69.835 69.835 67.714 2.121 RESID 78 (T): H 7.625 7.625 7.964 -0.339 RESID 79 (A): N 125.564 125.564 124.579 0.985 RESID 79 (A): HA 4.121 4.121 4.331 -0.210 RESID 79 (A): C 177.751 177.751 178.061 -0.310 RESID 79 (A): CA 56.441 56.441 53.681 2.760 RESID 79 (A): CB 20.440 20.440 17.946 2.494 RESID 79 (A): H 7.846 7.846 8.355 -0.509 RESID 80 (Y): N 117.955 117.955 118.994 -1.039 RESID 80 (Y): HA 2.830 2.830 4.307 -1.477 RESID 80 (Y): C 176.599 176.599 177.402 -0.803 RESID 80 (Y): CA 61.652 61.652 60.858 0.793 RESID 80 (Y): CB 37.164 37.164 38.488 -1.324 RESID 80 (Y): H 8.873 8.873 8.266 0.607 RESID 81 (Q): N 117.800 117.800 118.079 -0.279 RESID 81 (Q): HA 3.835 3.835 3.890 -0.055 RESID 81 (Q): C 179.282 179.282 178.125 1.157 RESID 81 (Q): CA 59.293 59.293 58.055 1.238 RESID 81 (Q): CB 28.164 28.164 28.821 -0.657 RESID 81 (Q): H 8.079 8.079 7.562 0.517 RESID 82 (S): N 115.757 115.757 117.222 -1.465 RESID 82 (S): HA 4.281 4.281 4.253 0.028 RESID 82 (S): C 174.492 174.492 176.055 -1.563 RESID 82 (S): CA 62.989 62.989 61.680 1.309 RESID 82 (S): CB 63.270 63.270 63.365 -0.095 RESID 82 (S): H 7.853 7.853 7.465 0.388 RESID 83 (F): N 122.569 122.569 122.597 -0.028 RESID 83 (F): HA 3.929 3.929 4.372 -0.443 RESID 83 (F): C 175.544 175.544 176.509 -0.965 RESID 83 (F): CA 62.815 62.815 58.810 4.005 RESID 83 (F): CB 39.957 39.957 39.177 0.780 RESID 83 (F): H 8.462 8.462 8.792 -0.330 RESID 84 (E): N 117.917 117.917 119.883 -1.966 RESID 84 (E): HA 3.473 3.473 3.399 0.074 RESID 84 (E): C 177.756 177.756 178.286 -0.530 RESID 84 (E): CA 59.323 59.323 59.998 -0.675 RESID 84 (E): CB 30.036 30.036 28.741 1.294 RESID 84 (E): H 8.582 8.582 7.693 0.889 RESID 85 (Q): N 116.900 116.900 116.718 0.182 RESID 85 (Q): HA 3.862 3.862 3.942 -0.080 RESID 85 (Q): C 179.119 179.119 178.285 0.834 RESID 85 (Q): CA 59.109 59.109 58.383 0.726 RESID 85 (Q): CB 28.635 28.635 28.383 0.252 RESID 85 (Q): H 7.818 7.818 8.000 -0.182 RESID 86 (V): N 118.352 118.352 118.327 0.025 RESID 86 (V): HA 3.218 3.218 3.720 -0.502 RESID 86 (V): C 177.648 177.648 177.514 0.134 RESID 86 (V): CA 66.665 66.665 64.777 1.888 RESID 86 (V): CB 31.716 31.716 31.134 0.582 RESID 86 (V): H 7.657 7.657 7.529 0.128 RESID 87 (V): N 116.931 116.931 119.342 -2.411 RESID 87 (V): HA 3.153 3.153 3.153 -0.000 RESID 87 (V): C 176.859 176.859 177.996 -1.137 RESID 87 (V): CA 66.671 66.671 65.938 0.733 RESID 87 (V): CB 31.137 31.137 29.538 1.599 RESID 87 (V): H 7.916 7.916 7.693 0.223 RESID 88 (N): N 116.208 116.208 116.845 -0.637 RESID 88 (N): HA 4.319 4.319 4.699 -0.380 RESID 88 (N): C 178.461 178.461 177.520 0.941 RESID 88 (N): CA 55.193 55.193 56.927 -1.734 RESID 88 (N): CB 37.556 37.556 38.867 -1.311 RESID 88 (N): H 8.230 8.230 8.199 0.031 RESID 89 (E): N 118.588 118.588 120.199 -1.611 RESID 89 (E): HA 4.026 4.026 3.959 0.067 RESID 89 (E): C 177.343 177.343 178.551 -1.208 RESID 89 (E): CA 58.465 58.465 58.672 -0.207 RESID 89 (E): CB 29.973 29.973 28.553 1.420 RESID 89 (E): H 7.160 7.160 7.372 -0.212 RESID 90 (L): N 123.828 123.828 120.250 3.578 RESID 90 (L): HA 3.659 3.659 4.019 -0.360 RESID 90 (L): C 175.771 175.771 177.134 -1.363 RESID 90 (L): CA 57.819 57.819 56.976 0.843 RESID 90 (L): CB 42.350 42.350 41.190 1.161 RESID 90 (L): H 8.101 8.101 7.627 0.474 RESID 91 (F): N 108.652 108.652 115.516 -6.864 RESID 91 (F): HA 5.145 5.145 4.313 0.832 RESID 91 (F): C 177.362 177.362 176.375 0.987 RESID 91 (F): CA 56.742 56.742 58.291 -1.549 RESID 91 (F): CB 38.619 38.619 39.556 -0.937 RESID 91 (F): H 6.874 6.874 7.360 -0.486 RESID 92 (R): N 123.523 123.523 119.567 3.956 RESID 92 (R): HA 3.890 3.890 3.486 0.404 RESID 92 (R): C 177.644 177.644 177.408 0.236 RESID 92 (R): CA 60.208 60.208 58.032 2.176 RESID 92 (R): CB 29.894 29.894 29.372 0.522 RESID 92 (R): H 7.316 7.316 6.810 0.506 RESID 93 (D): N 113.434 113.434 119.228 -5.794 RESID 93 (D): HA 4.785 4.785 4.510 0.275 RESID 93 (D): C 175.715 175.715 175.596 0.119 RESID 93 (D): CA 52.755 52.755 54.080 -1.325 RESID 93 (D): CB 40.286 40.286 41.357 -1.071 RESID 93 (D): H 8.421 8.421 7.436 0.985 RESID 94 (G): N 107.775 107.775 107.089 0.686 RESID 94 (G): C 170.498 170.498 173.677 -3.179 RESID 94 (G): CA 44.900 44.900 44.464 0.436 RESID 94 (G): H 7.223 7.223 7.226 -0.003 RESID 95 (V): N 116.918 116.918 122.442 -5.524 RESID 95 (V): HA 3.629 3.629 3.540 0.089 RESID 95 (V): C 174.179 174.179 174.783 -0.604 RESID 95 (V): CA 61.713 61.713 62.745 -1.032 RESID 95 (V): CB 34.267 34.267 29.750 4.517 RESID 95 (V): H 7.787 7.787 7.525 0.262 RESID 96 (N): N 115.062 115.062 122.693 -7.631 RESID 96 (N): HA 3.972 3.972 5.234 -1.262 RESID 96 (N): C 174.675 174.675 176.638 -1.963 RESID 96 (N): CA 52.336 52.336 50.831 1.505 RESID 96 (N): CB 39.769 39.769 40.724 -0.955 RESID 96 (N): H 6.260 6.260 7.798 -1.538 RESID 97 (W): N 118.322 118.322 120.508 -2.186 RESID 97 (W): HA 3.820 3.820 4.353 -0.533 RESID 97 (W): C 178.521 178.521 178.519 0.002 RESID 97 (W): CA 60.648 60.648 61.816 -1.168 RESID 97 (W): CB 31.880 31.880 29.201 2.679 RESID 97 (W): H 8.209 8.209 8.643 -0.434 RESID 98 (G): N 107.029 107.029 106.736 0.293 RESID 98 (G): C 176.745 176.745 176.133 0.612 RESID 98 (G): CA 47.736 47.736 46.735 1.001 RESID 98 (G): H 8.659 8.659 8.943 -0.284 RESID 99 (R): N 120.209 120.209 121.641 -1.432 RESID 99 (R): HA 3.772 3.772 4.006 -0.234 RESID 99 (R): C 177.862 177.862 178.631 -0.769 RESID 99 (R): CA 60.009 60.009 58.404 1.605 RESID 99 (R): CB 31.624 31.624 29.512 2.112 RESID 99 (R): H 8.456 8.456 7.586 0.870 RESID 100 (I): N 120.631 120.631 119.530 1.101 RESID 100 (I): HA 3.957 3.957 3.589 0.368 RESID 100 (I): C 177.971 177.971 177.778 0.193 RESID 100 (I): CA 67.558 67.558 64.857 2.701 RESID 100 (I): CB 37.609 37.609 37.637 -0.028 RESID 100 (I): H 7.877 7.877 7.214 0.663 RESID 101 (V): N 122.801 122.801 120.766 2.035 RESID 101 (V): HA 3.428 3.428 3.411 0.017 RESID 101 (V): C 178.379 178.379 177.627 0.752 RESID 101 (V): CA 68.274 68.274 66.926 1.348 RESID 101 (V): CB 31.354 31.354 31.223 0.131 RESID 101 (V): H 8.473 8.473 7.332 1.141 RESID 102 (A): N 123.570 123.570 122.365 1.205 RESID 102 (A): HA 2.861 2.861 3.696 -0.835 RESID 102 (A): C 177.551 177.551 179.016 -1.465 RESID 102 (A): CA 55.180 55.180 55.042 0.138 RESID 102 (A): CB 19.385 19.385 18.035 1.350 RESID 102 (A): H 8.161 8.161 7.797 0.364 RESID 103 (F): N 119.592 119.592 119.653 -0.061 RESID 103 (F): HA 3.928 3.928 4.095 -0.167 RESID 103 (F): C 176.397 176.397 177.021 -0.624 RESID 103 (F): CA 61.015 61.015 61.319 -0.304 RESID 103 (F): CB 39.026 39.026 38.775 0.251 RESID 103 (F): H 8.214 8.214 8.248 -0.034 RESID 104 (F): N 119.761 119.761 117.379 2.382 RESID 104 (F): HA 3.392 3.392 3.930 -0.538 RESID 104 (F): C 177.642 177.642 177.497 0.145 RESID 104 (F): CA 63.021 63.021 59.047 3.974 RESID 104 (F): CB 37.279 37.279 37.643 -0.364 RESID 104 (F): H 8.273 8.273 7.681 0.592 RESID 105 (S): N 114.438 114.438 117.226 -2.788 RESID 105 (S): HA 4.451 4.451 4.084 0.367 RESID 105 (S): C 177.361 177.361 176.682 0.679 RESID 105 (S): CA 63.513 63.513 62.285 1.228 RESID 105 (S): CB 63.541 63.541 62.948 0.593 RESID 105 (S): H 8.561 8.561 8.398 0.163 RESID 106 (F): N 123.952 123.952 121.576 2.376 RESID 106 (F): HA 4.243 4.243 4.556 -0.313 RESID 106 (F): C 175.910 175.910 177.327 -1.417 RESID 106 (F): CA 60.766 60.766 59.752 1.014 RESID 106 (F): CB 39.252 39.252 39.565 -0.313 RESID 106 (F): H 9.080 9.080 8.899 0.181 RESID 107 (G): N 106.596 106.596 107.596 -1.000 RESID 107 (G): C 176.343 176.343 175.791 0.552 RESID 107 (G): CA 48.122 48.122 46.613 1.509 RESID 107 (G): H 8.066 8.066 8.084 -0.018 RESID 108 (G): N 107.141 107.141 108.834 -1.693 RESID 108 (G): C 174.278 174.278 175.589 -1.311 RESID 108 (G): CA 47.982 47.982 46.504 1.478 RESID 108 (G): H 8.920 8.920 8.534 0.386 RESID 109 (A): N 124.542 124.542 124.351 0.191 RESID 109 (A): HA 4.177 4.177 4.156 0.021 RESID 109 (A): C 180.616 180.616 178.807 1.809 RESID 109 (A): CA 55.013 55.013 54.293 0.720 RESID 109 (A): CB 18.530 18.530 18.472 0.058 RESID 109 (A): H 8.203 8.203 7.592 0.611 RESID 110 (L): N 118.736 118.736 120.131 -1.395 RESID 110 (L): HA 3.827 3.827 3.856 -0.029 RESID 110 (L): C 179.522 179.522 178.120 1.402 RESID 110 (L): CA 57.497 57.497 57.609 -0.112 RESID 110 (L): CB 42.141 42.141 41.681 0.460 RESID 110 (L): H 8.374 8.374 7.642 0.732 RESID 111 (C): N 119.289 119.289 118.160 1.129 RESID 111 (C): HA 3.768 3.768 3.908 -0.140 RESID 111 (C): C 175.619 175.619 176.746 -1.127 RESID 111 (C): CA 64.636 64.636 63.327 1.309 RESID 111 (C): CB 26.766 26.766 26.993 -0.227 RESID 111 (C): H 8.229 8.229 8.040 0.189 RESID 112 (V): N 118.073 118.073 119.280 -1.207 RESID 112 (V): HA 3.404 3.404 3.621 -0.217 RESID 112 (V): C 177.553 177.553 178.401 -0.848 RESID 112 (V): CA 67.345 67.345 65.978 1.367 RESID 112 (V): CB 32.017 32.017 31.151 0.866 RESID 112 (V): H 7.997 7.997 7.435 0.562 RESID 113 (E): N 119.385 119.385 120.229 -0.844 RESID 113 (E): HA 4.131 4.131 4.014 0.117 RESID 113 (E): C 178.344 178.344 179.374 -1.030 RESID 113 (E): CA 59.523 59.523 59.084 0.439 RESID 113 (E): CB 29.702 29.702 28.458 1.244 RESID 113 (E): H 8.224 8.224 8.397 -0.173 RESID 114 (S): N 113.849 113.849 115.222 -1.373 RESID 114 (S): HA 3.837 3.837 4.265 -0.428 RESID 114 (S): C 175.558 175.558 176.223 -0.665 RESID 114 (S): CA 63.694 63.694 61.678 2.016 RESID 114 (S): CB 62.035 62.035 63.021 -0.986 RESID 114 (S): H 7.843 7.843 7.882 -0.039 RESID 115 (V): N 121.112 121.112 122.731 -1.619 RESID 115 (V): HA 3.165 3.165 3.272 -0.107 RESID 115 (V): C 175.578 175.578 177.746 -2.168 RESID 115 (V): CA 66.823 66.823 66.233 0.591 RESID 115 (V): CB 31.518 31.518 31.171 0.347 RESID 115 (V): H 7.258 7.258 7.542 -0.284 RESID 116 (D): N 122.079 122.079 122.200 -0.121 RESID 116 (D): HA 4.394 4.394 4.294 0.100 RESID 116 (D): C 177.940 177.940 176.400 1.540 RESID 116 (D): CA 57.524 57.524 57.249 0.274 RESID 116 (D): CB 41.438 41.438 40.926 0.512 RESID 116 (D): H 8.130 8.130 8.537 -0.407 RESID 117 (K): N 115.679 115.679 118.240 -2.561 RESID 117 (K): HA 4.457 4.457 4.273 0.184 RESID 117 (K): C 175.154 175.154 175.342 -0.188 RESID 117 (K): CA 55.119 55.119 55.714 -0.595 RESID 117 (K): CB 31.742 31.742 30.960 0.782 RESID 117 (K): H 7.784 7.784 8.219 -0.435 RESID 118 (E): N 113.466 113.466 115.598 -2.132 RESID 118 (E): HA 4.017 4.017 3.846 0.171 RESID 118 (E): C 176.099 176.099 175.853 0.246 RESID 118 (E): CA 58.048 58.048 57.395 0.653 RESID 118 (E): CB 26.576 26.576 27.088 -0.512 RESID 118 (E): H 7.853 7.853 8.008 -0.155 RESID 119 (M): N 119.276 119.276 116.008 3.268 RESID 119 (M): HA 4.835 4.835 4.619 0.216 RESID 119 (M): C 176.788 176.788 176.141 0.647 RESID 119 (M): CA 53.897 53.897 54.215 -0.318 RESID 119 (M): CB 33.223 33.223 32.673 0.550 RESID 119 (M): H 8.730 8.730 8.340 0.390 RESID 120 (Q): N 119.394 119.394 119.591 -0.197 RESID 120 (Q): HA 3.458 3.458 3.639 -0.181 RESID 120 (Q): C 177.221 177.221 177.395 -0.174 RESID 120 (Q): CA 60.119 60.119 58.446 1.673 RESID 120 (Q): CB 27.740 27.740 27.102 0.638 RESID 120 (Q): H 8.922 8.922 8.314 0.608 RESID 121 (V): N 118.291 118.291 114.801 3.490 RESID 121 (V): HA 4.065 4.065 3.851 0.214 RESID 121 (V): C 177.440 177.440 176.848 0.592 RESID 121 (V): CA 63.567 63.567 64.142 -0.575 RESID 121 (V): CB 31.508 31.508 31.366 0.142 RESID 121 (V): H 7.959 7.959 7.418 0.541 RESID 122 (L): N 116.050 116.050 120.010 -3.960 RESID 122 (L): HA 3.890 3.890 4.222 -0.332 RESID 122 (L): C 177.909 177.909 178.901 -0.992 RESID 122 (L): CA 55.921 55.921 56.722 -0.801 RESID 122 (L): CB 41.909 41.909 39.865 2.044 RESID 122 (L): H 8.003 8.003 8.116 -0.113 RESID 123 (V): N 119.994 119.994 120.107 -0.113 RESID 123 (V): HA 3.343 3.343 3.576 -0.233 RESID 123 (V): C 176.881 176.881 177.835 -0.954 RESID 123 (V): CA 68.195 68.195 67.704 0.491 RESID 123 (V): CB 31.126 31.126 31.250 -0.124 RESID 123 (V): H 7.433 7.433 7.317 0.116 RESID 124 (S): N 110.534 110.534 112.803 -2.269 RESID 124 (S): HA 3.924 3.924 4.261 -0.337 RESID 124 (S): C 177.355 177.355 176.913 0.442 RESID 124 (S): CA 61.195 61.195 61.086 0.109 RESID 124 (S): CB 62.466 62.466 62.405 0.061 RESID 124 (S): H 8.579 8.579 8.083 0.496 RESID 125 (R): N 121.901 121.901 121.906 -0.005 RESID 125 (R): HA 3.604 3.604 4.137 -0.533 RESID 125 (R): C 175.053 175.053 178.774 -3.721 RESID 125 (R): CA 58.541 58.541 59.511 -0.970 RESID 125 (R): CB 29.283 29.283 30.373 -1.090 RESID 125 (R): H 6.537 6.537 7.330 -0.793 RESID 126 (I): N 118.185 118.185 120.371 -2.186 RESID 126 (I): HA 2.754 2.754 3.757 -1.003 RESID 126 (I): C 177.944 177.944 177.914 0.030 RESID 126 (I): CA 65.013 65.013 65.324 -0.311 RESID 126 (I): CB 38.037 38.037 37.536 0.501 RESID 126 (I): H 8.138 8.138 8.777 -0.639 RESID 127 (A): N 118.582 118.582 121.164 -2.582 RESID 127 (A): HA 3.847 3.847 4.062 -0.215 RESID 127 (A): C 179.165 179.165 179.332 -0.167 RESID 127 (A): CA 55.139 55.139 54.958 0.181 RESID 127 (A): CB 18.756 18.756 18.115 0.641 RESID 127 (A): H 7.372 7.372 7.936 -0.564 RESID 128 (A): N 120.589 120.589 122.720 -2.131 RESID 128 (A): HA 4.181 4.181 4.010 0.171 RESID 128 (A): C 180.820 180.820 179.381 1.439 RESID 128 (A): CA 55.222 55.222 55.167 0.055 RESID 128 (A): CB 17.855 17.855 18.244 -0.389 RESID 128 (A): H 7.119 7.119 7.590 -0.471 RESID 129 (W): N 121.711 121.711 118.843 2.868 RESID 129 (W): HA 4.743 4.743 4.351 0.392 RESID 129 (W): C 181.445 181.445 179.090 2.355 RESID 129 (W): CA 57.997 57.997 61.372 -3.375 RESID 129 (W): CB 28.592 28.592 29.005 -0.413 RESID 129 (W): H 8.934 8.934 8.173 0.761 RESID 130 (M): N 117.930 117.930 119.050 -1.120 RESID 130 (M): HA 4.382 4.382 4.610 -0.228 RESID 130 (M): C 177.758 177.758 178.806 -1.048 RESID 130 (M): CA 60.286 60.286 60.111 0.175 RESID 130 (M): CB 35.403 35.403 32.456 2.947 RESID 130 (M): H 9.051 9.051 8.996 0.055 RESID 131 (A): N 121.765 121.765 121.130 0.635 RESID 131 (A): HA 4.042 4.042 4.340 -0.298 RESID 131 (A): C 179.025 179.025 179.768 -0.743 RESID 131 (A): CA 56.362 56.362 55.178 1.184 RESID 131 (A): CB 17.704 17.704 18.367 -0.663 RESID 131 (A): H 8.563 8.563 8.043 0.520 RESID 132 (T): N 115.132 115.132 117.305 -2.173 RESID 132 (T): HA 4.081 4.081 4.040 0.041 RESID 132 (T): C 176.164 176.164 176.223 -0.059 RESID 132 (T): CA 67.292 67.292 67.891 -0.599 RESID 132 (T): CB 69.246 69.246 68.793 0.453 RESID 132 (T): H 8.756 8.756 8.408 0.348 RESID 133 (Y): N 122.937 122.937 123.640 -0.703 RESID 133 (Y): HA 4.181 4.181 4.216 -0.035 RESID 133 (Y): C 179.166 179.166 177.570 1.596 RESID 133 (Y): CA 63.809 63.809 62.184 1.625 RESID 133 (Y): CB 39.222 39.222 38.481 0.741 RESID 133 (Y): H 8.286 8.286 8.915 -0.629 RESID 134 (L): N 119.448 119.448 120.355 -0.907 RESID 134 (L): HA 3.861 3.861 3.813 0.048 RESID 134 (L): C 177.704 177.704 178.725 -1.021 RESID 134 (L): CA 59.294 59.294 58.462 0.832 RESID 134 (L): CB 42.794 42.794 42.029 0.765 RESID 134 (L): H 8.719 8.719 8.609 0.110 RESID 135 (N): N 116.570 116.570 117.407 -0.837 RESID 135 (N): HA 4.351 4.351 4.490 -0.139 RESID 135 (N): C 176.527 176.527 177.782 -1.255 RESID 135 (N): CA 56.669 56.669 56.697 -0.028 RESID 135 (N): CB 39.248 39.248 38.463 0.785 RESID 135 (N): H 8.496 8.496 8.414 0.082 RESID 136 (D): N 115.542 115.542 118.908 -3.366 RESID 136 (D): HA 4.359 4.359 4.572 -0.213 RESID 136 (D): C 177.386 177.386 177.781 -0.395 RESID 136 (D): CA 56.382 56.382 56.799 -0.417 RESID 136 (D): CB 40.841 40.841 41.412 -0.571 RESID 136 (D): H 8.573 8.573 8.452 0.121 RESID 137 (H): N 113.432 113.432 117.327 -3.895 RESID 137 (H): HA 4.582 4.582 4.444 0.138 RESID 137 (H): C 175.878 175.878 177.046 -1.168 RESID 137 (H): CA 56.628 56.628 59.045 -2.417 RESID 137 (H): CB 30.913 30.913 30.650 0.263 RESID 137 (H): H 7.957 7.957 7.929 0.028 RESID 138 (L): N 117.772 117.772 120.060 -2.288 RESID 138 (L): HA 4.454 4.454 4.182 0.272 RESID 138 (L): C 177.099 177.099 178.382 -1.283 RESID 138 (L): CA 55.938 55.938 56.836 -0.898 RESID 138 (L): CB 43.158 43.158 41.919 1.239 RESID 138 (L): H 7.235 7.235 7.696 -0.461 RESID 139 (E): N 121.781 121.781 120.203 1.578 RESID 139 (E): HA 4.278 4.278 4.083 0.195 RESID 139 (E): CA 60.970 60.970 62.266 -1.296 RESID 139 (E): CB 27.733 27.733 28.286 -0.553 RESID 139 (E): H 8.691 8.691 8.899 -0.208 RESID 140 (P): HA 4.213 4.213 4.213 -0.000 RESID 140 (P): C 179.202 179.202 178.446 0.756 RESID 140 (P): CA 66.515 66.515 65.498 1.018 RESID 140 (P): CB 30.826 30.826 31.166 -0.340 RESID 141 (W): N 117.988 117.988 120.181 -2.193 RESID 141 (W): HA 3.845 3.845 4.263 -0.418 RESID 141 (W): C 179.330 179.330 178.473 0.857 RESID 141 (W): CA 62.305 62.305 60.081 2.224 RESID 141 (W): CB 28.901 28.901 29.139 -0.238 RESID 141 (W): H 7.126 7.126 7.407 -0.281 RESID 142 (I): N 122.780 122.780 119.239 3.541 RESID 142 (I): HA 2.866 2.866 3.330 -0.464 RESID 142 (I): C 179.071 179.071 178.650 0.421 RESID 142 (I): CA 66.268 66.268 65.398 0.870 RESID 142 (I): CB 38.412 38.412 37.471 0.941 RESID 142 (I): H 8.451 8.451 8.740 -0.289 RESID 143 (Q): N 116.654 116.654 117.615 -0.961 RESID 143 (Q): HA 3.921 3.921 3.954 -0.033 RESID 143 (Q): C 179.269 179.269 178.628 0.641 RESID 143 (Q): CA 58.567 58.567 58.372 0.195 RESID 143 (Q): CB 28.166 28.166 27.691 0.475 RESID 143 (Q): H 8.579 8.579 7.894 0.685 RESID 144 (E): N 119.086 119.086 119.018 0.068 RESID 144 (E): HA 4.118 4.118 4.096 0.022 RESID 144 (E): C 176.687 176.687 176.804 -0.117 RESID 144 (E): CA 57.752 57.752 58.376 -0.624 RESID 144 (E): CB 30.029 30.029 28.725 1.304 RESID 144 (E): H 7.515 7.515 7.669 -0.154 RESID 145 (N): N 117.324 117.324 115.088 2.236 RESID 145 (N): HA 4.480 4.480 4.774 -0.294 RESID 145 (N): C 173.814 173.814 175.032 -1.218 RESID 145 (N): CA 53.672 53.672 52.861 0.811 RESID 145 (N): CB 38.365 38.365 39.362 -0.997 RESID 145 (N): H 7.157 7.157 7.882 -0.725 RESID 146 (G): N 105.257 105.257 107.552 -2.295 RESID 146 (G): C 176.096 176.096 174.181 1.915 RESID 146 (G): CA 45.781 45.781 45.160 0.621 RESID 146 (G): H 7.477 7.477 7.642 -0.165 RESID 147 (G): N 108.817 108.817 106.967 1.850 RESID 147 (G): C 173.415 173.415 174.609 -1.194 RESID 147 (G): CA 44.737 44.737 44.387 0.350 RESID 147 (G): H 8.591 8.591 7.367 1.224 RESID 148 (W): N 118.448 118.448 121.040 -2.592 RESID 148 (W): HA 4.475 4.475 4.566 -0.091 RESID 148 (W): C 178.505 178.505 177.398 1.107 RESID 148 (W): CA 60.582 60.582 61.513 -0.931 RESID 148 (W): CB 29.869 29.869 29.606 0.263 RESID 148 (W): H 8.760 8.760 8.699 0.061 RESID 149 (D): N 118.019 118.019 117.512 0.507 RESID 149 (D): HA 4.447 4.447 4.492 -0.044 RESID 149 (D): C 179.704 179.704 178.315 1.389 RESID 149 (D): CA 57.923 57.923 58.676 -0.753 RESID 149 (D): CB 40.560 40.560 40.418 0.142 RESID 149 (D): H 8.884 8.884 8.863 0.021 RESID 150 (T): N 117.895 117.895 116.288 1.607 RESID 150 (T): HA 4.013 4.013 4.082 -0.069 RESID 150 (T): C 174.999 174.999 176.214 -1.215 RESID 150 (T): CA 66.716 66.716 66.381 0.335 RESID 150 (T): CB 68.405 68.405 68.939 -0.534 RESID 150 (T): H 7.629 7.629 8.149 -0.520 RESID 151 (F): N 122.344 122.344 122.509 -0.165 RESID 151 (F): HA 3.122 3.122 4.154 -1.032 RESID 151 (F): C 176.998 176.998 176.770 0.228 RESID 151 (F): CA 62.525 62.525 61.525 1.000 RESID 151 (F): CB 38.307 38.307 39.300 -0.993 RESID 151 (F): H 6.603 6.603 7.864 -1.261 RESID 152 (V): N 118.294 118.294 118.632 -0.338 RESID 152 (V): HA 3.101 3.101 3.813 -0.712 RESID 152 (V): C 178.490 178.490 177.798 0.692 RESID 152 (V): CA 67.028 67.028 65.784 1.244 RESID 152 (V): CB 31.872 31.872 31.340 0.532 RESID 152 (V): H 8.111 8.111 7.769 0.342 RESID 153 (E): N 121.030 121.030 120.383 0.647 RESID 153 (E): HA 3.919 3.919 4.091 -0.172 RESID 153 (E): C 178.373 178.373 177.826 0.547 RESID 153 (E): CA 59.578 59.578 58.901 0.677 RESID 153 (E): CB 29.661 29.661 29.346 0.315 RESID 153 (E): H 7.620 7.620 7.899 -0.279 RESID 154 (L): N 116.604 116.604 117.962 -1.358 RESID 154 (L): HA 4.047 4.047 4.116 -0.069 RESID 154 (L): C 178.629 178.629 178.018 0.611 RESID 154 (L): CA 56.711 56.711 56.300 0.411 RESID 154 (L): CB 44.812 44.812 42.769 2.043 RESID 154 (L): H 7.638 7.638 7.214 0.424 RESID 155 (Y): N 114.594 114.594 118.664 -4.070 RESID 155 (Y): HA 4.191 4.191 4.644 -0.453 RESID 155 (Y): C 176.318 176.318 175.252 1.066 RESID 155 (Y): CA 59.639 59.639 56.434 3.205 RESID 155 (Y): CB 39.265 39.265 39.313 -0.048 RESID 155 (Y): H 8.410 8.410 8.171 0.239 RESID 156 (G): N 109.181 109.181 107.695 1.486 RESID 156 (G): C 173.651 173.651 173.549 0.102 RESID 156 (G): CA 45.568 45.568 44.498 1.070 RESID 156 (G): H 8.291 8.291 7.327 0.964 RESID 157 (N): N 118.723 118.723 118.241 0.482 RESID 157 (N): HA 4.643 4.643 4.413 0.230 RESID 157 (N): C 175.375 175.375 175.392 -0.017 RESID 157 (N): CA 53.565 53.565 53.929 -0.364 RESID 157 (N): CB 38.873 38.873 38.610 0.263 RESID 157 (N): H 8.696 8.696 8.643 0.053 RESID 158 (N): N 119.472 119.472 125.469 -5.997 RESID 158 (N): HA 4.646 4.646 4.579 0.067 RESID 158 (N): C 178.083 178.083 176.259 1.824 RESID 158 (N): CA 53.748 53.748 55.885 -2.137 RESID 158 (N): CB 39.095 39.095 38.307 0.788 RESID 158 (N): H 8.624 8.624 8.552 0.072 RESID 159 (A): N 123.431 123.431 123.256 0.175 RESID 159 (A): HA 4.169 4.169 3.914 0.255 RESID 159 (A): C 175.014 175.014 178.838 -3.824 RESID 159 (A): CA 53.813 53.813 55.264 -1.451 RESID 159 (A): CB 19.155 19.155 18.341 0.814 RESID 159 (A): H 8.122 8.122 8.237 -0.115 RESID 160 (A): N 121.756 121.756 119.247 2.509 RESID 160 (A): HA 4.244 4.244 4.180 0.064 RESID 160 (A): C 177.689 177.689 179.220 -1.531 RESID 160 (A): CA 53.292 53.292 54.379 -1.087 RESID 160 (A): CB 18.921 18.921 18.438 0.483 RESID 160 (A): H 8.267 8.267 8.909 -0.642 RESID 161 (A): N 122.470 122.470 122.076 0.394 RESID 161 (A): HA 4.182 4.182 3.917 0.265 RESID 161 (A): C 178.467 178.467 179.650 -1.183 RESID 161 (A): CA 53.662 53.662 55.258 -1.596 RESID 161 (A): CB 19.216 19.216 18.264 0.952 RESID 161 (A): H 8.016 8.016 7.626 0.390 RESID 162 (E): N 118.796 118.796 117.504 1.292 RESID 162 (E): HA 4.175 4.175 3.920 0.255 RESID 162 (E): C 177.015 177.015 178.957 -1.942 RESID 162 (E): CA 57.700 57.700 59.223 -1.523 RESID 162 (E): CB 29.955 29.955 28.986 0.969 RESID 162 (E): H 8.317 8.317 8.582 -0.265 RESID 163 (S): N 115.527 115.527 116.437 -0.910 RESID 163 (S): HA 4.379 4.379 4.213 0.166 RESID 163 (S): C 174.861 174.861 176.429 -1.568 RESID 163 (S): CA 59.413 59.413 61.704 -2.291 RESID 163 (S): CB 63.569 63.569 63.026 0.543 RESID 163 (S): H 8.153 8.153 7.543 0.610 RESID 164 (R): N 122.191 122.191 119.266 2.925 RESID 164 (R): HA 4.324 4.324 4.197 0.127 RESID 164 (R): CA 56.755 56.755 56.938 -0.183 RESID 164 (R): CB 30.636 30.636 29.946 0.690 RESID 164 (R): H 8.052 8.052 8.124 -0.072 RESID 165 (K): N 121.375 121.375 120.693 0.682 RESID 165 (K): HA 4.254 4.254 4.195 0.059 RESID 165 (K): CA 57.334 57.334 58.463 -1.129 RESID 165 (K): CB 32.996 32.996 32.246 0.750 RESID 165 (K): H 8.153 8.153 8.178 -0.025 RESID 166 (G): N 109.574 109.574 106.615 2.959 RESID 166 (G): C 176.210 176.210 175.496 0.714 RESID 166 (G): CA 45.768 45.768 46.967 -1.199 RESID 166 (G): H 8.467 8.467 8.008 0.459 RESID 167 (Q): N 119.816 119.816 118.338 1.478 RESID 167 (Q): HA 4.315 4.315 4.188 0.127 RESID 167 (Q): CA 56.242 56.242 57.964 -1.722 RESID 167 (Q): CB 29.532 29.532 28.625 0.907 RESID 167 (Q): H 8.156 8.156 7.591 0.565 RESID 168 (E): N 121.814 121.814 118.867 2.947 RESID 168 (E): HA 4.221 4.221 4.267 -0.046 RESID 168 (E): CA 57.379 57.379 57.702 -0.323 RESID 168 (E): CB 30.090 30.090 28.891 1.199 RESID 168 (E): H 8.551 8.551 7.641 0.910 RESID 169 (R): N 121.365 121.365 119.235 2.130 RESID 169 (R): HA 4.424 4.424 4.230 0.194 RESID 169 (R): CA 56.261 56.261 58.045 -1.784 RESID 169 (R): CB 30.948 30.948 30.438 0.510 RESID 169 (R): H 8.300 8.300 7.697 0.603 RESID 170 (L): N 123.133 123.133 116.716 6.417 RESID 170 (L): HA 4.305 4.305 4.538 -0.233 RESID 170 (L): CA 55.390 55.390 54.479 0.911 RESID 170 (L): CB 42.448 42.448 42.123 0.325 RESID 170 (L): H 8.194 8.194 7.551 0.643 N HA C CA CB H RESID 4 (S): 4.524 0.178 0.971 -0.831 1.036 0.186 RESID 5 (N): 3.200 -0.263 -0.252 1.668 0.325 1.029 RESID 6 (R): -1.118 -0.091 -0.312 0.875 ----- 0.235 RESID 7 (E): -2.040 0.046 0.455 0.257 0.699 0.347 RESID 8 (L): 2.363 0.037 0.249 0.777 1.413 0.322 RESID 9 (V): 0.802 0.244 1.971 2.715 0.723 0.557 RESID 10 (V): -3.922 -0.630 1.205 -0.637 0.449 -0.125 RESID 11 (D): 2.496 -0.062 -1.002 1.774 2.602 -0.120 RESID 12 (F): 0.732 -0.252 0.988 1.884 0.692 0.855 RESID 13 (L): -3.383 0.041 0.607 -0.464 -0.013 0.238 RESID 14 (S): -0.121 0.076 0.664 1.033 -0.505 -0.179 RESID 15 (Y): 3.195 0.133 1.146 -0.867 -0.265 0.707 RESID 16 (K): 2.471 -0.516 2.531 0.645 -2.206 0.587 RESID 17 (L): -0.097 -0.389 -1.979 2.859 0.171 0.382 RESID 18 (S): 3.098 0.512 2.463 0.326 -0.238 0.710 RESID 19 (Q): 5.083 -0.152 0.290 0.795 0.419 -0.087 RESID 20 (K): -1.129 -0.095 -1.820 -1.627 -0.897 -0.390 RESID 21 (G): -1.530 ----- 0.088 0.342 ----- -0.622 RESID 22 (Y): 0.775 0.343 0.595 -1.702 -0.974 -0.449 RESID 23 (S): 0.569 0.279 0.057 0.298 0.273 0.162 RESID 24 (W): -1.260 -0.198 0.029 0.255 1.117 -0.108 RESID 25 (S): -2.616 1.010 -0.080 1.207 0.988 0.361 RESID 26 (Q): 1.549 -0.051 -0.361 -0.611 0.440 -0.508 RESID 27 (F): 0.856 0.029 -0.833 -0.558 0.297 0.115 RESID 28 (S): -2.212 -0.361 0.789 -1.206 -0.677 -0.416 RESID 29 (D): 0.659 -0.453 -1.657 -0.481 -1.323 -0.281 RESID 30 (V): -0.250 0.407 -0.336 -4.110 1.490 0.500 RESID 31 (E): 6.525 -0.267 -1.369 -0.241 0.855 0.206 RESID 32 (E): 1.547 0.144 -0.856 -2.428 0.854 0.484 RESID 33 (N): 3.053 0.006 -1.097 -1.125 -0.505 0.487 RESID 34 (R): 1.249 -0.268 1.105 0.865 -0.216 0.457 RESID 35 (T): 2.108 -0.382 0.308 1.027 0.479 -0.079 RESID 36 (E): -3.973 -0.040 0.117 -0.094 0.216 -0.368 RESID 37 (A): 2.865 -0.008 ----- -0.012 -0.242 0.324 RESID 38 (P): ----- -0.015 0.171 0.966 -0.195 ----- RESID 39 (E): 5.079 0.208 0.782 -0.114 0.636 0.111 RESID 40 (G): 2.935 ----- 1.031 0.782 ----- 0.610 RESID 41 (T): -3.317 0.048 -0.005 -1.692 0.810 0.026 RESID 42 (E): 4.232 -0.039 -0.470 0.160 -0.146 0.173 RESID 43 (S): -1.591 0.391 -0.367 -2.268 1.126 0.051 RESID 44 (E): 0.064 0.141 -0.093 -0.640 0.117 -0.247 RESID 45 (A): 0.450 -0.039 0.891 0.205 0.449 0.289 RESID 46 (V): 1.043 -0.445 -0.647 0.618 0.253 -0.204 RESID 47 (K): -0.738 -0.255 -0.022 0.489 0.756 -1.168 RESID 48 (Q): -2.431 -0.309 -1.082 0.690 0.053 0.231 RESID 49 (A): -2.017 -0.087 -0.018 0.292 -0.154 -0.264 RESID 50 (L): 0.746 -0.220 -0.028 0.637 0.594 0.083 RESID 51 (R): 1.413 -0.453 0.482 2.098 1.397 0.330 RESID 52 (E): -3.731 -0.111 1.230 0.928 0.394 0.366 RESID 53 (A): 1.520 0.140 1.515 0.454 0.256 0.186 RESID 54 (G): 0.627 ----- 0.413 -0.149 ----- 0.470 RESID 55 (D): 2.129 -0.175 1.203 0.406 -1.411 0.691 RESID 56 (E): 3.207 0.031 0.018 1.236 -0.027 0.517 RESID 57 (F): 2.888 -0.141 -0.394 1.354 1.339 0.929 RESID 58 (E): -2.361 -0.173 -0.876 -0.364 0.325 0.572 RESID 59 (L): 1.562 0.067 0.476 -0.126 1.017 0.238 RESID 60 (R): -1.977 -0.087 ----- -0.381 0.569 0.035 RESID 64 (A): 1.472 -0.226 ----- -0.118 -0.072 0.250 RESID 65 (F): -3.278 ----- -0.706 ----- 0.584 -1.057 RESID 66 (S): -0.598 0.670 -0.188 -0.476 0.847 -0.174 RESID 67 (D): 3.302 0.061 -1.064 -0.563 -0.803 0.649 RESID 68 (L): 0.918 -0.096 0.753 1.074 1.583 0.402 RESID 69 (T): -1.649 -0.081 1.265 -0.012 0.354 0.891 RESID 70 (S): 0.784 0.276 2.363 0.332 0.015 0.108 RESID 71 (Q): -0.573 0.081 -0.896 -0.128 ----- 0.470 RESID 72 (L): -0.072 0.114 ----- -1.760 -0.401 -0.622 RESID 73 (H): 5.058 0.062 0.173 -0.287 0.487 0.135 RESID 74 (I): -2.682 -0.175 -0.616 -0.466 0.910 0.509 RESID 75 (T): -8.170 0.211 ----- -0.222 0.991 -0.751 RESID 76 (P): ----- 0.133 ----- 3.644 -0.592 ----- RESID 77 (G): ----- ----- -0.748 -1.476 ----- ----- RESID 78 (T): -5.196 0.740 0.350 -1.688 2.121 -0.339 RESID 79 (A): 0.985 -0.210 -0.310 2.760 2.494 -0.509 RESID 80 (Y): -1.039 -1.477 -0.803 0.793 -1.324 0.607 RESID 81 (Q): -0.279 -0.055 1.157 1.238 -0.657 0.517 RESID 82 (S): -1.465 0.028 -1.563 1.309 -0.095 0.388 RESID 83 (F): -0.028 -0.443 -0.965 4.005 0.780 -0.330 RESID 84 (E): -1.966 0.074 -0.530 -0.675 1.294 0.889 RESID 85 (Q): 0.182 -0.080 0.834 0.726 0.252 -0.182 RESID 86 (V): 0.025 -0.502 0.134 1.888 0.582 0.128 RESID 87 (V): -2.411 -0.000 -1.137 0.733 1.599 0.223 RESID 88 (N): -0.637 -0.380 0.941 -1.734 -1.311 0.031 RESID 89 (E): -1.611 0.067 -1.208 -0.207 1.420 -0.212 RESID 90 (L): 3.578 -0.360 -1.363 0.843 1.161 0.474 RESID 91 (F): -6.864 0.832 0.987 -1.549 -0.937 -0.486 RESID 92 (R): 3.956 0.404 0.236 2.176 0.522 0.506 RESID 93 (D): -5.794 0.275 0.119 -1.325 -1.071 0.985 RESID 94 (G): 0.686 ----- -3.179 0.436 ----- -0.003 RESID 95 (V): -5.524 0.089 -0.604 -1.032 4.517 0.262 RESID 96 (N): -7.631 -1.262 -1.963 1.505 -0.955 -1.538 RESID 97 (W): -2.186 -0.533 0.002 -1.168 2.679 -0.434 RESID 98 (G): 0.293 ----- 0.612 1.001 ----- -0.284 RESID 99 (R): -1.432 -0.234 -0.769 1.605 2.112 0.870 RESID 100 (I): 1.101 0.368 0.193 2.701 -0.028 0.663 RESID 101 (V): 2.035 0.017 0.752 1.348 0.131 1.141 RESID 102 (A): 1.205 -0.835 -1.465 0.138 1.350 0.364 RESID 103 (F): -0.061 -0.167 -0.624 -0.304 0.251 -0.034 RESID 104 (F): 2.382 -0.538 0.145 3.974 -0.364 0.592 RESID 105 (S): -2.788 0.367 0.679 1.228 0.593 0.163 RESID 106 (F): 2.376 -0.313 -1.417 1.014 -0.313 0.181 RESID 107 (G): -1.000 ----- 0.552 1.509 ----- -0.018 RESID 108 (G): -1.693 ----- -1.311 1.478 ----- 0.386 RESID 109 (A): 0.191 0.021 1.809 0.720 0.058 0.611 RESID 110 (L): -1.395 -0.029 1.402 -0.112 0.460 0.732 RESID 111 (C): 1.129 -0.140 -1.127 1.309 -0.227 0.189 RESID 112 (V): -1.207 -0.217 -0.848 1.367 0.866 0.562 RESID 113 (E): -0.844 0.117 -1.030 0.439 1.244 -0.173 RESID 114 (S): -1.373 -0.428 -0.665 2.016 -0.986 -0.039 RESID 115 (V): -1.619 -0.107 -2.168 0.591 0.347 -0.284 RESID 116 (D): -0.121 0.100 1.540 0.274 0.512 -0.407 RESID 117 (K): -2.561 0.184 -0.188 -0.595 0.782 -0.435 RESID 118 (E): -2.132 0.171 0.246 0.653 -0.512 -0.155 RESID 119 (M): 3.268 0.216 0.647 -0.318 0.550 0.390 RESID 120 (Q): -0.197 -0.181 -0.174 1.673 0.638 0.608 RESID 121 (V): 3.490 0.214 0.592 -0.575 0.142 0.541 RESID 122 (L): -3.960 -0.332 -0.992 -0.801 2.044 -0.113 RESID 123 (V): -0.113 -0.233 -0.954 0.491 -0.124 0.116 RESID 124 (S): -2.269 -0.337 0.442 0.109 0.061 0.496 RESID 125 (R): -0.005 -0.533 -3.721 -0.970 -1.090 -0.793 RESID 126 (I): -2.186 -1.003 0.030 -0.311 0.501 -0.639 RESID 127 (A): -2.582 -0.215 -0.167 0.181 0.641 -0.564 RESID 128 (A): -2.131 0.171 1.439 0.055 -0.389 -0.471 RESID 129 (W): 2.868 0.392 2.355 -3.375 -0.413 0.761 RESID 130 (M): -1.120 -0.228 -1.048 0.175 2.947 0.055 RESID 131 (A): 0.635 -0.298 -0.743 1.184 -0.663 0.520 RESID 132 (T): -2.173 0.041 -0.059 -0.599 0.453 0.348 RESID 133 (Y): -0.703 -0.035 1.596 1.625 0.741 -0.629 RESID 134 (L): -0.907 0.048 -1.021 0.832 0.765 0.110 RESID 135 (N): -0.837 -0.139 -1.255 -0.028 0.785 0.082 RESID 136 (D): -3.366 -0.213 -0.395 -0.417 -0.571 0.121 RESID 137 (H): -3.895 0.138 -1.168 -2.417 0.263 0.028 RESID 138 (L): -2.288 0.272 -1.283 -0.898 1.239 -0.461 RESID 139 (E): 1.578 0.195 ----- -1.296 -0.553 -0.208 RESID 140 (P): ----- -0.000 0.756 1.018 -0.340 ----- RESID 141 (W): -2.193 -0.418 0.857 2.224 -0.238 -0.281 RESID 142 (I): 3.541 -0.464 0.421 0.870 0.941 -0.289 RESID 143 (Q): -0.961 -0.033 0.641 0.195 0.475 0.685 RESID 144 (E): 0.068 0.022 -0.117 -0.624 1.304 -0.154 RESID 145 (N): 2.236 -0.294 -1.218 0.811 -0.997 -0.725 RESID 146 (G): -2.295 ----- 1.915 0.621 ----- -0.165 RESID 147 (G): 1.850 ----- -1.194 0.350 ----- 1.224 RESID 148 (W): -2.592 -0.091 1.107 -0.931 0.263 0.061 RESID 149 (D): 0.507 -0.044 1.389 -0.753 0.142 0.021 RESID 150 (T): 1.607 -0.069 -1.215 0.335 -0.534 -0.520 RESID 151 (F): -0.165 -1.032 0.228 1.000 -0.993 -1.261 RESID 152 (V): -0.338 -0.712 0.692 1.244 0.532 0.342 RESID 153 (E): 0.647 -0.172 0.547 0.677 0.315 -0.279 RESID 154 (L): -1.358 -0.069 0.611 0.411 2.043 0.424 RESID 155 (Y): -4.070 -0.453 1.066 3.205 -0.048 0.239 RESID 156 (G): 1.486 ----- 0.102 1.070 ----- 0.964 RESID 157 (N): 0.482 0.230 -0.017 -0.364 0.263 0.053 RESID 158 (N): -5.997 0.067 1.824 -2.137 0.788 0.072 RESID 159 (A): 0.175 0.255 -3.824 -1.451 0.814 -0.115 RESID 160 (A): 2.509 0.064 -1.531 -1.087 0.483 -0.642 RESID 161 (A): 0.394 0.265 -1.183 -1.596 0.952 0.390 RESID 162 (E): 1.292 0.255 -1.942 -1.523 0.969 -0.265 RESID 163 (S): -0.910 0.166 -1.568 -2.291 0.543 0.610 RESID 164 (R): 2.925 0.127 ----- -0.183 0.690 -0.072 RESID 165 (K): 0.682 0.059 ----- -1.129 0.750 -0.025 RESID 166 (G): 2.959 ----- 0.714 -1.199 ----- 0.459 RESID 167 (Q): 1.478 0.127 ----- -1.722 0.907 0.565 RESID 168 (E): 2.947 -0.046 ----- -0.323 1.199 0.910 RESID 169 (R): 2.130 0.194 ----- -1.784 0.510 0.603 RESID 170 (L): 6.417 -0.233 ----- 0.911 0.325 0.643 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 160 Average Difference: 0.074 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 176 Average Difference: 0.027 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 152 Average Difference: 0.073 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 164 Average Difference: -0.166 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 151 Average Difference: -0.397 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 160 Average Difference: -0.123 +/- 0.488 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.595 -0.220 RESID 3 (Q): C 176.529 176.529 178.046 -1.517 RESID 3 (Q): CA 56.755 56.755 57.020 -0.265 RESID 3 (Q): CB 29.317 29.317 29.518 -0.201 RESID 4 (S): N 116.817 116.817 115.148 1.669 RESID 4 (S): HA 4.446 4.446 4.206 0.240 RESID 4 (S): C 176.098 176.098 175.078 1.020 RESID 4 (S): CA 59.147 59.147 60.444 -1.296 RESID 4 (S): CB 63.459 63.459 62.672 0.786 RESID 4 (S): H 8.641 8.641 8.470 0.171 RESID 5 (N): N 122.817 122.817 119.424 3.393 RESID 5 (N): HA 4.036 4.036 4.245 -0.209 RESID 5 (N): C 176.367 176.367 177.018 -0.651 RESID 5 (N): CA 56.222 56.222 55.079 1.143 RESID 5 (N): CB 38.469 38.469 37.455 1.014 RESID 5 (N): H 8.589 8.589 8.272 0.317 RESID 6 (R): N 120.088 120.088 120.788 -0.700 RESID 6 (R): HA 3.920 3.920 4.050 -0.130 RESID 6 (R): C 177.286 177.286 177.811 -0.525 RESID 6 (R): CA 59.911 59.911 59.050 0.861 RESID 6 (R): H 8.230 8.230 7.851 0.379 RESID 7 (E): N 117.907 117.907 120.056 -2.149 RESID 7 (E): HA 3.882 3.882 3.888 -0.006 RESID 7 (E): C 179.300 179.300 178.873 0.427 RESID 7 (E): CA 59.466 59.466 59.701 -0.235 RESID 7 (E): CB 29.693 29.693 29.091 0.602 RESID 7 (E): H 7.975 7.975 7.446 0.529 RESID 8 (L): N 119.766 119.766 119.617 0.149 RESID 8 (L): HA 3.856 3.856 3.900 -0.044 RESID 8 (L): C 178.375 178.375 179.164 -0.789 RESID 8 (L): CA 58.251 58.251 58.392 -0.141 RESID 8 (L): CB 42.104 42.104 40.837 1.267 RESID 8 (L): H 7.749 7.749 7.543 0.206 RESID 9 (V): N 117.742 117.742 117.810 -0.068 RESID 9 (V): HA 3.665 3.665 3.765 -0.100 RESID 9 (V): C 179.838 179.838 178.072 1.766 RESID 9 (V): CA 67.818 67.818 66.178 1.640 RESID 9 (V): CB 32.498 32.498 31.094 1.404 RESID 9 (V): H 7.716 7.716 7.590 0.126 RESID 10 (V): N 117.760 117.760 120.388 -2.628 RESID 10 (V): HA 2.815 2.815 3.006 -0.191 RESID 10 (V): C 178.668 178.668 177.681 0.987 RESID 10 (V): CA 67.110 67.110 66.532 0.578 RESID 10 (V): CB 31.467 31.467 30.271 1.196 RESID 10 (V): H 8.426 8.426 8.522 -0.096 RESID 11 (D): N 121.135 121.135 119.508 1.627 RESID 11 (D): HA 4.064 4.064 4.173 -0.109 RESID 11 (D): C 177.488 177.488 178.774 -1.286 RESID 11 (D): CA 58.996 58.996 57.953 1.043 RESID 11 (D): CB 43.390 43.390 40.879 2.511 RESID 11 (D): H 8.192 8.192 8.708 -0.516 RESID 12 (F): N 120.222 120.222 119.924 0.298 RESID 12 (F): HA 3.963 3.963 4.368 -0.405 RESID 12 (F): C 178.008 178.008 177.353 0.655 RESID 12 (F): CA 63.432 63.432 60.948 2.484 RESID 12 (F): CB 40.081 40.081 39.187 0.894 RESID 12 (F): H 8.246 8.246 7.576 0.670 RESID 13 (L): N 116.847 116.847 120.336 -3.489 RESID 13 (L): HA 3.977 3.977 3.716 0.261 RESID 13 (L): C 179.511 179.511 178.621 0.890 RESID 13 (L): CA 58.421 58.421 58.717 -0.296 RESID 13 (L): CB 41.726 41.726 41.458 0.268 RESID 13 (L): H 8.918 8.918 8.285 0.633 RESID 14 (S): N 114.271 114.271 114.159 0.112 RESID 14 (S): HA 4.272 4.272 4.179 0.093 RESID 14 (S): C 177.166 177.166 176.392 0.774 RESID 14 (S): CA 62.926 62.926 61.500 1.426 RESID 14 (S): CB 62.677 62.677 63.069 -0.392 RESID 14 (S): H 8.559 8.559 8.213 0.346 RESID 15 (Y): N 125.292 125.292 122.451 2.841 RESID 15 (Y): HA 4.389 4.389 4.086 0.303 RESID 15 (Y): C 178.269 178.269 176.944 1.325 RESID 15 (Y): CA 60.215 60.215 60.646 -0.431 RESID 15 (Y): CB 38.151 38.151 38.248 -0.097 RESID 15 (Y): H 8.305 8.305 7.863 0.442 RESID 16 (K): N 120.173 120.173 116.997 3.176 RESID 16 (K): HA 3.804 3.804 3.756 0.048 RESID 16 (K): C 180.415 180.415 179.056 1.359 RESID 16 (K): CA 57.438 57.438 57.352 0.086 RESID 16 (K): CB 30.037 30.037 32.018 -1.981 RESID 16 (K): H 8.264 8.264 7.875 0.389 RESID 17 (L): N 118.800 118.800 120.863 -2.063 RESID 17 (L): HA 4.058 4.058 4.134 -0.076 RESID 17 (L): C 177.105 177.105 178.804 -1.699 RESID 17 (L): CA 58.793 58.793 56.536 2.257 RESID 17 (L): CB 41.425 41.425 40.310 1.115 RESID 17 (L): H 8.693 8.693 7.838 0.855 RESID 18 (S): N 117.762 117.762 113.780 3.982 RESID 18 (S): HA 4.706 4.706 4.180 0.526 RESID 18 (S): C 178.503 178.503 176.058 2.445 RESID 18 (S): CA 61.704 61.704 60.915 0.789 RESID 18 (S): CB 62.859 62.859 63.106 -0.247 RESID 18 (S): H 8.437 8.437 7.554 0.883 RESID 19 (Q): N 122.817 122.817 118.305 4.512 RESID 19 (Q): HA 4.018 4.018 4.083 -0.065 RESID 19 (Q): C 177.172 177.172 176.955 0.217 RESID 19 (Q): CA 58.499 58.499 57.614 0.885 RESID 19 (Q): CB 28.990 28.990 28.492 0.498 RESID 19 (Q): H 7.652 7.652 7.544 0.108 RESID 20 (K): N 116.692 116.692 117.359 -0.667 RESID 20 (K): HA 4.425 4.425 4.495 -0.070 RESID 20 (K): C 175.539 175.539 177.041 -1.502 RESID 20 (K): CA 54.153 54.153 55.714 -1.561 RESID 20 (K): CB 32.916 32.916 33.601 -0.685 RESID 20 (K): H 7.266 7.266 7.470 -0.204 RESID 21 (G): N 105.457 105.457 106.103 -0.646 RESID 21 (G): C 174.021 174.021 173.979 0.042 RESID 21 (G): CA 45.456 45.456 45.017 0.439 RESID 21 (G): H 7.589 7.589 7.719 -0.130 RESID 22 (Y): N 119.668 119.668 119.413 0.255 RESID 22 (Y): HA 5.116 5.116 4.687 0.429 RESID 22 (Y): C 175.042 175.042 174.129 0.913 RESID 22 (Y): CA 55.437 55.437 57.514 -2.076 RESID 22 (Y): CB 41.219 41.219 41.915 -0.696 RESID 22 (Y): H 7.842 7.842 8.326 -0.484 RESID 23 (S): N 115.031 115.031 113.469 1.562 RESID 23 (S): HA 4.941 4.941 4.820 0.121 RESID 23 (S): C 174.557 174.557 174.515 0.042 RESID 23 (S): CA 56.706 56.706 55.991 0.715 RESID 23 (S): CB 65.093 65.093 65.346 -0.252 RESID 23 (S): H 8.634 8.634 9.049 -0.415 RESID 24 (W): N 127.808 127.808 126.523 1.285 RESID 24 (W): HA 4.297 4.297 4.591 -0.294 RESID 24 (W): C 176.997 176.997 177.259 -0.262 RESID 24 (W): CA 60.593 60.593 60.088 0.505 RESID 24 (W): CB 30.889 30.889 30.177 0.712 RESID 24 (W): H 9.091 9.091 9.173 -0.082 RESID 25 (S): N 111.115 111.115 114.640 -3.525 RESID 25 (S): HA 4.079 4.079 4.047 0.032 RESID 25 (S): C 175.305 175.305 175.373 -0.068 RESID 25 (S): CA 60.439 60.439 60.713 -0.274 RESID 25 (S): CB 62.973 62.973 62.706 0.267 RESID 25 (S): H 8.301 8.301 8.264 0.037 RESID 26 (Q): N 119.253 119.253 119.357 -0.104 RESID 26 (Q): HA 3.857 3.857 4.074 -0.217 RESID 26 (Q): C 176.318 176.318 176.834 -0.516 RESID 26 (Q): CA 57.258 57.258 58.418 -1.160 RESID 26 (Q): CB 28.738 28.738 28.897 -0.159 RESID 26 (Q): H 7.478 7.478 8.236 -0.758 RESID 27 (F): N 115.735 115.735 115.141 0.594 RESID 27 (F): HA 4.603 4.603 4.552 0.051 RESID 27 (F): C 174.852 174.852 174.738 0.114 RESID 27 (F): CA 56.468 56.468 57.479 -1.011 RESID 27 (F): CB 40.305 40.305 41.448 -1.143 RESID 27 (F): H 7.221 7.221 7.656 -0.435 RESID 28 (S): N 113.528 113.528 115.778 -2.250 RESID 28 (S): HA 4.088 4.088 4.367 -0.279 RESID 28 (S): C 173.632 173.632 173.517 0.115 RESID 28 (S): CA 57.445 57.445 57.965 -0.520 RESID 28 (S): CB 63.955 63.955 64.088 -0.133 RESID 28 (S): H 7.161 7.161 7.282 -0.121 RESID 29 (D): N 122.859 122.859 122.595 0.264 RESID 29 (D): HA 4.590 4.590 4.795 -0.205 RESID 29 (D): C 176.298 176.298 176.933 -0.635 RESID 29 (D): CA 54.109 54.109 54.676 -0.567 RESID 29 (D): CB 41.254 41.254 41.924 -0.670 RESID 29 (D): H 8.356 8.356 8.624 -0.268 RESID 30 (V): N 119.305 119.305 120.107 -0.802 RESID 30 (V): HA 4.093 4.093 3.804 0.289 RESID 30 (V): C 176.189 176.189 177.312 -1.123 RESID 30 (V): CA 62.422 62.422 66.305 -3.883 RESID 30 (V): CB 33.194 33.194 31.392 1.802 RESID 30 (V): H 7.967 7.967 7.806 0.161 RESID 31 (E): N 124.780 124.780 118.044 6.736 RESID 31 (E): HA 4.295 4.295 4.777 -0.482 RESID 31 (E): C 176.499 176.499 177.903 -1.404 RESID 31 (E): CA 56.578 56.578 57.252 -0.674 RESID 31 (E): CB 30.343 30.343 28.743 1.600 RESID 31 (E): H 8.548 8.548 8.775 -0.227 RESID 32 (E): N 122.420 122.420 119.820 2.600 RESID 32 (E): HA 4.233 4.233 4.135 0.098 RESID 32 (E): C 176.164 176.164 177.608 -1.444 RESID 32 (E): CA 56.665 56.665 58.606 -1.941 RESID 32 (E): CB 30.498 30.498 29.722 0.776 RESID 32 (E): H 8.457 8.457 8.326 0.131 RESID 33 (N): N 119.783 119.783 114.373 5.410 RESID 33 (N): HA 4.689 4.689 4.835 -0.146 RESID 33 (N): C 174.996 174.996 175.102 -0.106 RESID 33 (N): CA 53.396 53.396 54.292 -0.896 RESID 33 (N): CB 38.999 38.999 40.681 -1.683 RESID 33 (N): H 8.529 8.529 7.963 0.566 RESID 34 (R): N 122.217 122.217 118.706 3.511 RESID 34 (R): HA 4.425 4.425 4.735 -0.310 RESID 34 (R): C 176.461 176.461 173.902 2.559 RESID 34 (R): CA 56.149 56.149 55.334 0.815 RESID 34 (R): CB 30.959 30.959 32.970 -2.011 RESID 34 (R): H 8.365 8.365 7.655 0.710 RESID 35 (T): N 115.986 115.986 114.685 1.301 RESID 35 (T): HA 4.328 4.328 4.808 -0.480 RESID 35 (T): C 174.409 174.409 174.271 0.138 RESID 35 (T): CA 62.108 62.108 61.030 1.078 RESID 35 (T): CB 69.854 69.854 69.986 -0.132 RESID 35 (T): H 8.300 8.300 8.405 -0.105 RESID 36 (E): N 123.177 123.177 126.945 -3.768 RESID 36 (E): HA 4.311 4.311 4.286 0.025 RESID 36 (E): C 175.637 175.637 176.298 -0.661 RESID 36 (E): CA 56.354 56.354 57.452 -1.098 RESID 36 (E): CB 30.431 30.431 29.903 0.528 RESID 36 (E): H 8.423 8.423 8.994 -0.571 RESID 37 (A): N 126.240 126.240 123.333 2.907 RESID 37 (A): HA 4.611 4.611 4.585 0.026 RESID 37 (A): CA 50.603 50.603 49.821 0.782 RESID 37 (A): CB 18.656 18.656 18.303 0.353 RESID 37 (A): H 8.321 8.321 7.990 0.331 RESID 38 (P): HA 4.427 4.427 4.327 0.100 RESID 38 (P): C 177.061 177.061 177.198 -0.137 RESID 38 (P): CA 63.229 63.229 62.570 0.659 RESID 38 (P): CB 32.216 32.216 32.328 -0.112 RESID 39 (E): N 121.250 121.250 117.369 3.881 RESID 39 (E): HA 4.298 4.298 4.063 0.235 RESID 39 (E): C 177.118 177.118 176.257 0.861 RESID 39 (E): CA 56.993 56.993 57.682 -0.689 RESID 39 (E): CB 30.524 30.524 29.661 0.863 RESID 39 (E): H 8.648 8.648 8.661 -0.013 RESID 40 (G): N 110.347 110.347 106.730 3.617 RESID 40 (G): C 174.654 174.654 173.799 0.855 RESID 40 (G): CA 45.645 45.645 44.926 0.719 RESID 40 (G): H 8.533 8.533 7.971 0.562 RESID 41 (T): N 113.025 113.025 116.164 -3.139 RESID 41 (T): HA 4.388 4.388 4.225 0.163 RESID 41 (T): C 175.573 175.573 175.621 -0.048 RESID 41 (T): CA 62.426 62.426 63.931 -1.505 RESID 41 (T): CB 70.005 70.005 69.408 0.597 RESID 41 (T): H 8.229 8.229 8.425 -0.197 RESID 42 (E): N 123.335 123.335 118.979 4.356 RESID 42 (E): HA 4.335 4.335 4.352 -0.017 RESID 42 (E): C 177.283 177.283 177.776 -0.493 RESID 42 (E): CA 57.760 57.760 57.909 -0.149 RESID 42 (E): CB 29.844 29.844 29.731 0.113 RESID 42 (E): H 8.887 8.887 8.746 0.141 RESID 43 (S): N 115.443 115.443 116.763 -1.320 RESID 43 (S): HA 4.417 4.417 4.012 0.405 RESID 43 (S): C 175.798 175.798 176.011 -0.213 RESID 43 (S): CA 59.056 59.056 61.265 -2.209 RESID 43 (S): CB 63.783 63.783 62.782 1.000 RESID 43 (S): H 8.468 8.468 8.459 0.009 RESID 44 (E): N 123.106 123.106 123.029 0.077 RESID 44 (E): HA 3.992 3.992 3.907 0.085 RESID 44 (E): C 177.925 177.925 177.793 0.132 RESID 44 (E): CA 59.108 59.108 59.471 -0.363 RESID 44 (E): CB 29.565 29.565 29.364 0.201 RESID 44 (E): H 8.282 8.282 8.570 -0.288 RESID 45 (A): N 120.850 120.850 120.395 0.455 RESID 45 (A): HA 4.147 4.147 4.235 -0.088 RESID 45 (A): C 180.635 180.635 179.640 0.995 RESID 45 (A): CA 55.241 55.241 54.835 0.406 RESID 45 (A): CB 18.716 18.716 18.409 0.307 RESID 45 (A): H 8.233 8.233 7.732 0.501 RESID 46 (V): N 118.913 118.913 118.418 0.495 RESID 46 (V): HA 3.503 3.503 3.846 -0.343 RESID 46 (V): C 176.771 176.771 177.353 -0.582 RESID 46 (V): CA 66.229 66.229 65.740 0.489 RESID 46 (V): CB 31.865 31.865 31.557 0.308 RESID 46 (V): H 7.548 7.548 7.543 0.005 RESID 47 (K): N 117.935 117.935 118.935 -1.000 RESID 47 (K): HA 3.737 3.737 3.954 -0.216 RESID 47 (K): C 178.951 178.951 178.924 0.027 RESID 47 (K): CA 59.828 59.828 59.343 0.485 RESID 47 (K): CB 32.573 32.573 31.788 0.785 RESID 47 (K): H 7.456 7.456 8.709 -1.253 RESID 48 (Q): N 116.287 116.287 119.073 -2.786 RESID 48 (Q): HA 3.717 3.717 4.081 -0.364 RESID 48 (Q): C 177.590 177.590 178.687 -1.097 RESID 48 (Q): CA 59.075 59.075 58.729 0.346 RESID 48 (Q): CB 28.165 28.165 28.336 -0.171 RESID 48 (Q): H 8.179 8.179 7.640 0.539 RESID 49 (A): N 120.449 120.449 122.288 -1.839 RESID 49 (A): HA 4.267 4.267 4.454 -0.187 RESID 49 (A): C 179.633 179.633 179.777 -0.144 RESID 49 (A): CA 55.095 55.095 54.768 0.327 RESID 49 (A): CB 18.769 18.769 18.735 0.034 RESID 49 (A): H 7.814 7.814 8.195 -0.381 RESID 50 (L): N 120.427 120.427 119.401 1.026 RESID 50 (L): HA 4.148 4.148 4.196 -0.048 RESID 50 (L): C 179.311 179.311 179.243 0.068 RESID 50 (L): CA 58.647 58.647 57.916 0.731 RESID 50 (L): CB 42.388 42.388 41.577 0.812 RESID 50 (L): H 8.484 8.484 8.381 0.103 RESID 51 (R): N 118.902 118.902 118.215 0.687 RESID 51 (R): HA 3.819 3.819 4.545 -0.726 RESID 51 (R): C 178.533 178.533 178.149 0.384 RESID 51 (R): CA 61.065 61.065 59.419 1.646 RESID 51 (R): CB 30.927 30.927 29.721 1.206 RESID 51 (R): H 8.254 8.254 8.011 0.243 RESID 52 (E): N 116.705 116.705 121.188 -4.483 RESID 52 (E): HA 4.174 4.174 4.295 -0.121 RESID 52 (E): C 180.043 180.043 178.790 1.253 RESID 52 (E): CA 59.602 59.602 59.493 0.109 RESID 52 (E): CB 29.710 29.710 29.392 0.318 RESID 52 (E): H 8.004 8.004 7.778 0.226 RESID 53 (A): N 123.844 123.844 121.392 2.452 RESID 53 (A): HA 4.498 4.498 3.874 0.624 RESID 53 (A): C 181.211 181.211 180.005 1.206 RESID 53 (A): CA 55.332 55.332 54.569 0.763 RESID 53 (A): CB 19.172 19.172 18.383 0.789 RESID 53 (A): H 8.902 8.902 8.716 0.186 RESID 54 (G): N 107.440 107.440 107.390 0.050 RESID 54 (G): C 176.292 176.292 176.071 0.221 RESID 54 (G): CA 47.128 47.128 47.234 -0.106 RESID 54 (G): H 9.226 9.226 8.442 0.784 RESID 55 (D): N 124.089 124.089 122.298 1.791 RESID 55 (D): HA 4.554 4.554 4.678 -0.124 RESID 55 (D): C 179.131 179.131 178.075 1.056 RESID 55 (D): CA 57.971 57.971 57.596 0.375 RESID 55 (D): CB 39.803 39.803 41.170 -1.367 RESID 55 (D): H 8.673 8.673 8.184 0.489 RESID 56 (E): N 121.669 121.669 120.087 1.582 RESID 56 (E): HA 4.173 4.173 4.149 0.024 RESID 56 (E): C 178.660 178.660 177.966 0.694 RESID 56 (E): CA 59.685 59.685 59.117 0.568 RESID 56 (E): CB 29.569 29.569 29.315 0.254 RESID 56 (E): H 8.282 8.282 7.949 0.333 RESID 57 (F): N 122.187 122.187 119.197 2.990 RESID 57 (F): HA 4.058 4.058 4.515 -0.457 RESID 57 (F): C 176.939 176.939 177.524 -0.585 RESID 57 (F): CA 62.544 62.544 60.680 1.864 RESID 57 (F): CB 40.424 40.424 39.663 0.761 RESID 57 (F): H 8.700 8.700 7.986 0.714 RESID 58 (E): N 118.258 118.258 119.835 -1.577 RESID 58 (E): HA 3.790 3.790 3.919 -0.129 RESID 58 (E): C 177.688 177.688 178.855 -1.167 RESID 58 (E): CA 59.740 59.740 59.668 0.072 RESID 58 (E): CB 30.006 30.006 29.793 0.213 RESID 58 (E): H 8.695 8.695 8.296 0.398 RESID 59 (L): N 118.684 118.684 116.240 2.444 RESID 59 (L): HA 4.035 4.035 3.900 0.135 RESID 59 (L): C 179.379 179.379 178.679 0.700 RESID 59 (L): CA 58.034 58.034 57.781 0.253 RESID 59 (L): CB 42.266 42.266 40.535 1.731 RESID 59 (L): H 7.941 7.941 7.929 0.012 RESID 60 (R): N 117.228 117.228 118.202 -0.974 RESID 60 (R): HA 3.774 3.774 4.030 -0.256 RESID 60 (R): CA 58.716 58.716 58.785 -0.069 RESID 60 (R): CB 30.428 30.428 30.358 0.070 RESID 60 (R): H 7.587 7.587 7.815 -0.228 RESID 64 (A): N 121.699 121.699 121.036 0.663 RESID 64 (A): HA 4.379 4.379 4.467 -0.088 RESID 64 (A): CA 53.756 53.756 53.282 0.473 RESID 64 (A): CB 19.538 19.538 19.347 0.191 RESID 64 (A): H 8.076 8.076 8.373 -0.297 RESID 65 (F): N 115.362 115.362 120.482 -5.120 RESID 65 (F): C 176.282 176.282 176.933 -0.651 RESID 65 (F): CB 39.029 39.029 39.043 -0.014 RESID 65 (F): H 8.191 8.191 7.824 0.367 RESID 66 (S): N 115.192 115.192 113.668 1.524 RESID 66 (S): HA 4.331 4.331 3.878 0.453 RESID 66 (S): C 175.456 175.456 176.591 -1.135 RESID 66 (S): CA 60.574 60.574 61.097 -0.523 RESID 66 (S): CB 63.361 63.361 62.742 0.619 RESID 66 (S): H 7.835 7.835 8.587 -0.752 RESID 67 (D): N 124.040 124.040 122.986 1.054 RESID 67 (D): HA 4.658 4.658 4.405 0.253 RESID 67 (D): C 177.566 177.566 178.788 -1.222 RESID 67 (D): CA 55.296 55.296 57.430 -2.134 RESID 67 (D): CB 40.578 40.578 40.691 -0.112 RESID 67 (D): H 8.483 8.483 7.634 0.849 RESID 68 (L): N 122.447 122.447 119.649 2.798 RESID 68 (L): HA 4.033 4.033 4.120 -0.087 RESID 68 (L): C 179.266 179.266 178.290 0.976 RESID 68 (L): CA 58.413 58.413 57.284 1.129 RESID 68 (L): CB 43.054 43.054 41.215 1.839 RESID 68 (L): H 9.025 9.025 8.555 0.470 RESID 69 (T): N 110.572 110.572 112.468 -1.896 RESID 69 (T): HA 3.824 3.824 4.015 -0.191 RESID 69 (T): C 178.068 178.068 176.644 1.424 RESID 69 (T): CA 66.646 66.646 65.807 0.839 RESID 69 (T): CB 68.124 68.124 68.100 0.024 RESID 69 (T): H 9.007 9.007 7.567 1.440 RESID 70 (S): N 117.644 117.644 114.940 2.704 RESID 70 (S): HA 4.345 4.345 4.177 0.168 RESID 70 (S): C 178.468 178.468 175.797 2.671 RESID 70 (S): CA 61.140 61.140 60.037 1.103 RESID 70 (S): CB 62.779 62.779 62.733 0.046 RESID 70 (S): H 7.771 7.771 7.629 0.142 RESID 71 (Q): N 119.347 119.347 119.411 -0.064 RESID 71 (Q): HA 4.030 4.030 3.925 0.105 RESID 71 (Q): C 177.013 177.013 178.073 -1.060 RESID 71 (Q): CA 58.318 58.318 57.602 0.716 RESID 71 (Q): H 7.937 7.937 7.626 0.311 RESID 72 (L): N 115.012 115.012 117.901 -2.889 RESID 72 (L): HA 4.327 4.327 4.180 0.147 RESID 72 (L): CA 54.491 54.491 56.327 -1.836 RESID 72 (L): CB 42.493 42.493 41.682 0.811 RESID 72 (L): H 7.715 7.715 8.629 -0.914 RESID 73 (H): N 118.079 118.079 111.313 6.766 RESID 73 (H): HA 4.337 4.337 4.220 0.117 RESID 73 (H): C 174.826 174.826 174.750 0.076 RESID 73 (H): CA 56.188 56.188 56.326 -0.138 RESID 73 (H): CB 27.203 27.203 27.522 -0.319 RESID 73 (H): H 7.586 7.586 7.618 -0.032 RESID 74 (I): N 118.488 118.488 119.690 -1.202 RESID 74 (I): HA 3.878 3.878 3.948 -0.070 RESID 74 (I): C 175.446 175.446 176.098 -0.652 RESID 74 (I): CA 62.196 62.196 62.398 -0.202 RESID 74 (I): CB 37.714 37.714 36.358 1.356 RESID 74 (I): H 8.404 8.404 7.708 0.696 RESID 75 (T): N 115.051 115.051 122.000 -6.949 RESID 75 (T): HA 4.981 4.981 4.721 0.260 RESID 75 (T): CA 59.156 59.156 59.922 -0.766 RESID 75 (T): CB 71.031 71.031 70.138 0.894 RESID 75 (T): H 7.299 7.299 8.119 -0.820 RESID 76 (P): HA 4.377 4.377 4.272 0.105 RESID 76 (P): CA 67.039 67.039 63.464 3.575 RESID 76 (P): CB 31.560 31.560 32.180 -0.620 RESID 77 (G): C 175.290 175.290 176.184 -0.894 RESID 77 (G): CA 46.132 46.132 47.576 -1.444 RESID 78 (T): N 108.623 108.623 112.393 -3.770 RESID 78 (T): HA 4.875 4.875 4.270 0.605 RESID 78 (T): C 175.811 175.811 175.938 -0.127 RESID 78 (T): CA 61.607 61.607 63.006 -1.399 RESID 78 (T): CB 69.835 69.835 68.153 1.682 RESID 78 (T): H 7.625 7.625 8.088 -0.463 RESID 79 (A): N 125.564 125.564 125.460 0.104 RESID 79 (A): HA 4.121 4.121 4.311 -0.190 RESID 79 (A): C 177.751 177.751 178.234 -0.483 RESID 79 (A): CA 56.441 56.441 53.987 2.454 RESID 79 (A): CB 20.440 20.440 18.277 2.163 RESID 79 (A): H 7.846 7.846 7.964 -0.118 RESID 80 (Y): N 117.955 117.955 115.929 2.026 RESID 80 (Y): HA 2.830 2.830 4.276 -1.446 RESID 80 (Y): C 176.599 176.599 176.278 0.321 RESID 80 (Y): CA 61.652 61.652 58.826 2.826 RESID 80 (Y): CB 37.164 37.164 36.750 0.414 RESID 80 (Y): H 8.873 8.873 8.087 0.786 RESID 81 (Q): N 117.800 117.800 117.143 0.657 RESID 81 (Q): HA 3.835 3.835 3.819 0.016 RESID 81 (Q): C 179.282 179.282 178.100 1.182 RESID 81 (Q): CA 59.293 59.293 57.122 2.171 RESID 81 (Q): CB 28.164 28.164 28.913 -0.749 RESID 81 (Q): H 8.079 8.079 7.239 0.840 RESID 82 (S): N 115.757 115.757 117.383 -1.626 RESID 82 (S): HA 4.281 4.281 4.338 -0.057 RESID 82 (S): C 174.492 174.492 176.317 -1.825 RESID 82 (S): CA 62.989 62.989 61.604 1.385 RESID 82 (S): CB 63.270 63.270 63.645 -0.375 RESID 82 (S): H 7.853 7.853 7.390 0.463 RESID 83 (F): N 122.569 122.569 122.504 0.065 RESID 83 (F): HA 3.929 3.929 4.436 -0.507 RESID 83 (F): C 175.544 175.544 176.463 -0.919 RESID 83 (F): CA 62.815 62.815 60.259 2.556 RESID 83 (F): CB 39.957 39.957 39.476 0.481 RESID 83 (F): H 8.462 8.462 9.059 -0.597 RESID 84 (E): N 117.917 117.917 119.959 -2.042 RESID 84 (E): HA 3.473 3.473 3.678 -0.205 RESID 84 (E): C 177.756 177.756 178.620 -0.864 RESID 84 (E): CA 59.323 59.323 60.178 -0.855 RESID 84 (E): CB 30.036 30.036 29.139 0.897 RESID 84 (E): H 8.582 8.582 7.999 0.583 RESID 85 (Q): N 116.900 116.900 117.000 -0.100 RESID 85 (Q): HA 3.862 3.862 3.978 -0.116 RESID 85 (Q): C 179.119 179.119 178.422 0.697 RESID 85 (Q): CA 59.109 59.109 58.591 0.518 RESID 85 (Q): CB 28.635 28.635 28.508 0.128 RESID 85 (Q): H 7.818 7.818 7.848 -0.030 RESID 86 (V): N 118.352 118.352 119.039 -0.687 RESID 86 (V): HA 3.218 3.218 3.578 -0.360 RESID 86 (V): C 177.648 177.648 177.237 0.411 RESID 86 (V): CA 66.665 66.665 65.037 1.628 RESID 86 (V): CB 31.716 31.716 30.951 0.765 RESID 86 (V): H 7.657 7.657 6.987 0.670 RESID 87 (V): N 116.931 116.931 119.761 -2.830 RESID 87 (V): HA 3.153 3.153 3.421 -0.268 RESID 87 (V): C 176.859 176.859 177.064 -0.205 RESID 87 (V): CA 66.671 66.671 65.865 0.806 RESID 87 (V): CB 31.137 31.137 31.262 -0.125 RESID 87 (V): H 7.916 7.916 8.033 -0.117 RESID 88 (N): N 116.208 116.208 117.806 -1.598 RESID 88 (N): HA 4.319 4.319 4.939 -0.620 RESID 88 (N): C 178.461 178.461 176.745 1.716 RESID 88 (N): CA 55.193 55.193 56.492 -1.299 RESID 88 (N): CB 37.556 37.556 39.074 -1.518 RESID 88 (N): H 8.230 8.230 8.310 -0.080 RESID 89 (E): N 118.588 118.588 119.664 -1.076 RESID 89 (E): HA 4.026 4.026 4.158 -0.132 RESID 89 (E): C 177.343 177.343 179.192 -1.849 RESID 89 (E): CA 58.465 58.465 58.206 0.259 RESID 89 (E): CB 29.973 29.973 29.213 0.760 RESID 89 (E): H 7.160 7.160 7.643 -0.483 RESID 90 (L): N 123.828 123.828 121.292 2.536 RESID 90 (L): HA 3.659 3.659 4.110 -0.451 RESID 90 (L): C 175.771 175.771 178.179 -2.408 RESID 90 (L): CA 57.819 57.819 57.099 0.721 RESID 90 (L): CB 42.350 42.350 41.726 0.624 RESID 90 (L): H 8.101 8.101 8.338 -0.237 RESID 91 (F): N 108.652 108.652 115.474 -6.822 RESID 91 (F): HA 5.145 5.145 4.637 0.508 RESID 91 (F): C 177.362 177.362 175.833 1.529 RESID 91 (F): CA 56.742 56.742 56.049 0.693 RESID 91 (F): CB 38.619 38.619 38.964 -0.345 RESID 91 (F): H 6.874 6.874 7.813 -0.939 RESID 92 (R): N 123.523 123.523 121.669 1.854 RESID 92 (R): HA 3.890 3.890 3.595 0.295 RESID 92 (R): C 177.644 177.644 176.473 1.171 RESID 92 (R): CA 60.208 60.208 58.295 1.913 RESID 92 (R): CB 29.894 29.894 29.337 0.557 RESID 92 (R): H 7.316 7.316 7.228 0.088 RESID 93 (D): N 113.434 113.434 117.031 -3.597 RESID 93 (D): HA 4.785 4.785 4.544 0.241 RESID 93 (D): C 175.715 175.715 176.729 -1.014 RESID 93 (D): CA 52.755 52.755 53.950 -1.196 RESID 93 (D): CB 40.286 40.286 41.984 -1.698 RESID 93 (D): H 8.421 8.421 7.788 0.633 RESID 94 (G): N 107.775 107.775 107.837 -0.062 RESID 94 (G): C 170.498 170.498 172.935 -2.437 RESID 94 (G): CA 44.900 44.900 44.558 0.342 RESID 94 (G): H 7.223 7.223 7.632 -0.409 RESID 95 (V): N 116.918 116.918 120.100 -3.182 RESID 95 (V): HA 3.629 3.629 4.000 -0.371 RESID 95 (V): C 174.179 174.179 173.472 0.707 RESID 95 (V): CA 61.713 61.713 61.688 0.025 RESID 95 (V): CB 34.267 34.267 33.434 0.833 RESID 95 (V): H 7.787 7.787 7.839 -0.052 RESID 96 (N): N 115.062 115.062 122.733 -7.671 RESID 96 (N): HA 3.972 3.972 4.993 -1.021 RESID 96 (N): C 174.675 174.675 175.962 -1.287 RESID 96 (N): CA 52.336 52.336 51.386 0.950 RESID 96 (N): CB 39.769 39.769 40.988 -1.219 RESID 96 (N): H 6.260 6.260 8.625 -2.365 RESID 97 (W): N 118.322 118.322 122.376 -4.054 RESID 97 (W): HA 3.820 3.820 4.344 -0.524 RESID 97 (W): C 178.521 178.521 178.226 0.295 RESID 97 (W): CA 60.648 60.648 61.322 -0.674 RESID 97 (W): CB 31.880 31.880 29.242 2.638 RESID 97 (W): H 8.209 8.209 8.874 -0.665 RESID 98 (G): N 107.029 107.029 105.356 1.673 RESID 98 (G): C 176.745 176.745 175.566 1.179 RESID 98 (G): CA 47.736 47.736 46.360 1.376 RESID 98 (G): H 8.659 8.659 8.703 -0.044 RESID 99 (R): N 120.209 120.209 121.994 -1.785 RESID 99 (R): HA 3.772 3.772 4.065 -0.293 RESID 99 (R): C 177.862 177.862 178.040 -0.178 RESID 99 (R): CA 60.009 60.009 58.105 1.904 RESID 99 (R): CB 31.624 31.624 29.635 1.989 RESID 99 (R): H 8.456 8.456 8.093 0.363 RESID 100 (I): N 120.631 120.631 119.343 1.288 RESID 100 (I): HA 3.957 3.957 3.750 0.207 RESID 100 (I): C 177.971 177.971 177.697 0.274 RESID 100 (I): CA 67.558 67.558 65.356 2.202 RESID 100 (I): CB 37.609 37.609 37.741 -0.132 RESID 100 (I): H 7.877 7.877 7.482 0.395 RESID 101 (V): N 122.801 122.801 119.909 2.892 RESID 101 (V): HA 3.428 3.428 3.626 -0.198 RESID 101 (V): C 178.379 178.379 177.279 1.100 RESID 101 (V): CA 68.274 68.274 66.045 2.229 RESID 101 (V): CB 31.354 31.354 31.297 0.057 RESID 101 (V): H 8.473 8.473 7.288 1.185 RESID 102 (A): N 123.570 123.570 122.990 0.580 RESID 102 (A): HA 2.861 2.861 3.069 -0.208 RESID 102 (A): C 177.551 177.551 178.821 -1.270 RESID 102 (A): CA 55.180 55.180 54.732 0.448 RESID 102 (A): CB 19.385 19.385 17.299 2.086 RESID 102 (A): H 8.161 8.161 7.535 0.626 RESID 103 (F): N 119.592 119.592 120.270 -0.678 RESID 103 (F): HA 3.928 3.928 4.137 -0.209 RESID 103 (F): C 176.397 176.397 177.103 -0.706 RESID 103 (F): CA 61.015 61.015 61.697 -0.682 RESID 103 (F): CB 39.026 39.026 39.414 -0.388 RESID 103 (F): H 8.214 8.214 8.250 -0.036 RESID 104 (F): N 119.761 119.761 118.072 1.689 RESID 104 (F): HA 3.392 3.392 4.372 -0.980 RESID 104 (F): C 177.642 177.642 177.088 0.554 RESID 104 (F): CA 63.021 63.021 57.853 5.168 RESID 104 (F): CB 37.279 37.279 38.591 -1.312 RESID 104 (F): H 8.273 8.273 8.874 -0.601 RESID 105 (S): N 114.438 114.438 117.596 -3.158 RESID 105 (S): HA 4.451 4.451 3.317 1.134 RESID 105 (S): C 177.361 177.361 176.371 0.990 RESID 105 (S): CA 63.513 63.513 61.549 1.964 RESID 105 (S): CB 63.541 63.541 63.072 0.469 RESID 105 (S): H 8.561 8.561 8.162 0.399 RESID 106 (F): N 123.952 123.952 122.288 1.664 RESID 106 (F): HA 4.243 4.243 4.751 -0.508 RESID 106 (F): C 175.910 175.910 177.935 -2.025 RESID 106 (F): CA 60.766 60.766 60.812 -0.046 RESID 106 (F): CB 39.252 39.252 39.458 -0.206 RESID 106 (F): H 9.080 9.080 8.784 0.296 RESID 107 (G): N 106.596 106.596 106.650 -0.054 RESID 107 (G): C 176.343 176.343 175.792 0.551 RESID 107 (G): CA 48.122 48.122 46.619 1.503 RESID 107 (G): H 8.066 8.066 8.304 -0.238 RESID 108 (G): N 107.141 107.141 109.334 -2.193 RESID 108 (G): C 174.278 174.278 175.509 -1.231 RESID 108 (G): CA 47.982 47.982 46.221 1.760 RESID 108 (G): H 8.920 8.920 7.667 1.253 RESID 109 (A): N 124.542 124.542 124.104 0.438 RESID 109 (A): HA 4.177 4.177 3.959 0.218 RESID 109 (A): C 180.616 180.616 178.689 1.927 RESID 109 (A): CA 55.013 55.013 54.690 0.323 RESID 109 (A): CB 18.530 18.530 18.417 0.113 RESID 109 (A): H 8.203 8.203 8.071 0.132 RESID 110 (L): N 118.736 118.736 120.441 -1.705 RESID 110 (L): HA 3.827 3.827 4.336 -0.509 RESID 110 (L): C 179.522 179.522 178.741 0.781 RESID 110 (L): CA 57.497 57.497 57.339 0.158 RESID 110 (L): CB 42.141 42.141 40.490 1.651 RESID 110 (L): H 8.374 8.374 7.982 0.392 RESID 111 (C): N 119.289 119.289 118.458 0.831 RESID 111 (C): HA 3.768 3.768 3.931 -0.163 RESID 111 (C): C 175.619 175.619 176.788 -1.169 RESID 111 (C): CA 64.636 64.636 63.642 0.994 RESID 111 (C): CB 26.766 26.766 27.275 -0.509 RESID 111 (C): H 8.229 8.229 7.477 0.752 RESID 112 (V): N 118.073 118.073 120.024 -1.951 RESID 112 (V): HA 3.404 3.404 3.437 -0.033 RESID 112 (V): C 177.553 177.553 177.847 -0.294 RESID 112 (V): CA 67.345 67.345 67.211 0.134 RESID 112 (V): CB 32.017 32.017 31.814 0.203 RESID 112 (V): H 7.997 7.997 7.422 0.575 RESID 113 (E): N 119.385 119.385 119.873 -0.488 RESID 113 (E): HA 4.131 4.131 3.814 0.317 RESID 113 (E): C 178.344 178.344 179.207 -0.863 RESID 113 (E): CA 59.523 59.523 59.877 -0.354 RESID 113 (E): CB 29.702 29.702 29.150 0.552 RESID 113 (E): H 8.224 8.224 8.731 -0.507 RESID 114 (S): N 113.849 113.849 114.691 -0.842 RESID 114 (S): HA 3.837 3.837 4.213 -0.376 RESID 114 (S): C 175.558 175.558 176.209 -0.651 RESID 114 (S): CA 63.694 63.694 62.056 1.637 RESID 114 (S): CB 62.035 62.035 63.131 -1.096 RESID 114 (S): H 7.843 7.843 7.566 0.277 RESID 115 (V): N 121.112 121.112 122.383 -1.271 RESID 115 (V): HA 3.165 3.165 3.323 -0.158 RESID 115 (V): C 175.578 175.578 177.740 -2.162 RESID 115 (V): CA 66.823 66.823 66.138 0.685 RESID 115 (V): CB 31.518 31.518 31.169 0.349 RESID 115 (V): H 7.258 7.258 7.892 -0.634 RESID 116 (D): N 122.079 122.079 121.756 0.323 RESID 116 (D): HA 4.394 4.394 4.307 0.087 RESID 116 (D): C 177.940 177.940 177.352 0.588 RESID 116 (D): CA 57.524 57.524 57.114 0.410 RESID 116 (D): CB 41.438 41.438 40.934 0.503 RESID 116 (D): H 8.130 8.130 8.417 -0.287 RESID 117 (K): N 115.679 115.679 117.707 -2.028 RESID 117 (K): HA 4.457 4.457 4.337 0.120 RESID 117 (K): C 175.154 175.154 175.841 -0.687 RESID 117 (K): CA 55.119 55.119 54.783 0.336 RESID 117 (K): CB 31.742 31.742 31.493 0.249 RESID 117 (K): H 7.784 7.784 7.459 0.325 RESID 118 (E): N 113.466 113.466 115.678 -2.212 RESID 118 (E): HA 4.017 4.017 3.809 0.208 RESID 118 (E): C 176.099 176.099 175.805 0.294 RESID 118 (E): CA 58.048 58.048 57.368 0.680 RESID 118 (E): CB 26.576 26.576 27.157 -0.581 RESID 118 (E): H 7.853 7.853 7.926 -0.073 RESID 119 (M): N 119.276 119.276 116.302 2.974 RESID 119 (M): HA 4.835 4.835 4.588 0.247 RESID 119 (M): C 176.788 176.788 175.996 0.792 RESID 119 (M): CA 53.897 53.897 54.354 -0.457 RESID 119 (M): CB 33.223 33.223 32.751 0.472 RESID 119 (M): H 8.730 8.730 8.283 0.447 RESID 120 (Q): N 119.394 119.394 119.745 -0.351 RESID 120 (Q): HA 3.458 3.458 3.743 -0.285 RESID 120 (Q): C 177.221 177.221 176.682 0.539 RESID 120 (Q): CA 60.119 60.119 57.675 2.443 RESID 120 (Q): CB 27.740 27.740 27.178 0.562 RESID 120 (Q): H 8.922 8.922 8.056 0.866 RESID 121 (V): N 118.291 118.291 115.641 2.650 RESID 121 (V): HA 4.065 4.065 4.015 0.050 RESID 121 (V): C 177.440 177.440 176.796 0.644 RESID 121 (V): CA 63.567 63.567 64.297 -0.730 RESID 121 (V): CB 31.508 31.508 30.586 0.922 RESID 121 (V): H 7.959 7.959 7.515 0.444 RESID 122 (L): N 116.050 116.050 119.699 -3.649 RESID 122 (L): HA 3.890 3.890 4.304 -0.414 RESID 122 (L): C 177.909 177.909 178.930 -1.021 RESID 122 (L): CA 55.921 55.921 56.588 -0.667 RESID 122 (L): CB 41.909 41.909 40.041 1.868 RESID 122 (L): H 8.003 8.003 7.920 0.083 RESID 123 (V): N 119.994 119.994 120.223 -0.229 RESID 123 (V): HA 3.343 3.343 3.505 -0.162 RESID 123 (V): C 176.881 176.881 177.918 -1.037 RESID 123 (V): CA 68.195 68.195 66.728 1.467 RESID 123 (V): CB 31.126 31.126 30.574 0.552 RESID 123 (V): H 7.433 7.433 7.611 -0.178 RESID 124 (S): N 110.534 110.534 112.074 -1.540 RESID 124 (S): HA 3.924 3.924 4.099 -0.175 RESID 124 (S): C 177.355 177.355 176.222 1.133 RESID 124 (S): CA 61.195 61.195 60.720 0.475 RESID 124 (S): CB 62.466 62.466 62.895 -0.429 RESID 124 (S): H 8.579 8.579 7.843 0.736 RESID 125 (R): N 121.901 121.901 122.435 -0.534 RESID 125 (R): HA 3.604 3.604 4.247 -0.643 RESID 125 (R): C 175.053 175.053 178.964 -3.911 RESID 125 (R): CA 58.541 58.541 58.789 -0.249 RESID 125 (R): CB 29.283 29.283 30.510 -1.227 RESID 125 (R): H 6.537 6.537 7.217 -0.680 RESID 126 (I): N 118.185 118.185 120.599 -2.414 RESID 126 (I): HA 2.754 2.754 2.648 0.106 RESID 126 (I): C 177.944 177.944 176.904 1.040 RESID 126 (I): CA 65.013 65.013 65.111 -0.098 RESID 126 (I): CB 38.037 38.037 37.352 0.685 RESID 126 (I): H 8.138 8.138 8.701 -0.563 RESID 127 (A): N 118.582 118.582 119.834 -1.252 RESID 127 (A): HA 3.847 3.847 3.825 0.022 RESID 127 (A): C 179.165 179.165 179.172 -0.007 RESID 127 (A): CA 55.139 55.139 54.806 0.333 RESID 127 (A): CB 18.756 18.756 18.004 0.752 RESID 127 (A): H 7.372 7.372 7.576 -0.204 RESID 128 (A): N 120.589 120.589 122.789 -2.200 RESID 128 (A): HA 4.181 4.181 4.090 0.091 RESID 128 (A): C 180.820 180.820 179.099 1.721 RESID 128 (A): CA 55.222 55.222 55.292 -0.070 RESID 128 (A): CB 17.855 17.855 18.703 -0.848 RESID 128 (A): H 7.119 7.119 7.836 -0.717 RESID 129 (W): N 121.711 121.711 116.424 5.287 RESID 129 (W): HA 4.743 4.743 4.655 0.088 RESID 129 (W): C 181.445 181.445 178.801 2.644 RESID 129 (W): CA 57.997 57.997 58.129 -0.132 RESID 129 (W): CB 28.592 28.592 28.710 -0.118 RESID 129 (W): H 8.934 8.934 7.376 1.558 RESID 130 (M): N 117.930 117.930 121.837 -3.907 RESID 130 (M): HA 4.382 4.382 4.201 0.181 RESID 130 (M): C 177.758 177.758 178.602 -0.844 RESID 130 (M): CA 60.286 60.286 59.028 1.258 RESID 130 (M): CB 35.403 35.403 31.239 4.164 RESID 130 (M): H 9.051 9.051 7.990 1.061 RESID 131 (A): N 121.765 121.765 121.329 0.436 RESID 131 (A): HA 4.042 4.042 4.173 -0.131 RESID 131 (A): C 179.025 179.025 179.867 -0.842 RESID 131 (A): CA 56.362 56.362 55.262 1.100 RESID 131 (A): CB 17.704 17.704 18.365 -0.661 RESID 131 (A): H 8.563 8.563 7.980 0.583 RESID 132 (T): N 115.132 115.132 116.710 -1.578 RESID 132 (T): HA 4.081 4.081 4.050 0.031 RESID 132 (T): C 176.164 176.164 176.204 -0.040 RESID 132 (T): CA 67.292 67.292 67.695 -0.403 RESID 132 (T): CB 69.246 69.246 68.792 0.454 RESID 132 (T): H 8.756 8.756 8.545 0.211 RESID 133 (Y): N 122.937 122.937 123.816 -0.879 RESID 133 (Y): HA 4.181 4.181 4.222 -0.041 RESID 133 (Y): C 179.166 179.166 177.739 1.427 RESID 133 (Y): CA 63.809 63.809 62.100 1.709 RESID 133 (Y): CB 39.222 39.222 38.464 0.758 RESID 133 (Y): H 8.286 8.286 8.535 -0.249 RESID 134 (L): N 119.448 119.448 120.379 -0.931 RESID 134 (L): HA 3.861 3.861 3.758 0.103 RESID 134 (L): C 177.704 177.704 178.545 -0.841 RESID 134 (L): CA 59.294 59.294 58.203 1.091 RESID 134 (L): CB 42.794 42.794 41.979 0.815 RESID 134 (L): H 8.719 8.719 8.309 0.410 RESID 135 (N): N 116.570 116.570 117.224 -0.654 RESID 135 (N): HA 4.351 4.351 4.451 -0.100 RESID 135 (N): C 176.527 176.527 177.293 -0.766 RESID 135 (N): CA 56.669 56.669 56.707 -0.038 RESID 135 (N): CB 39.248 39.248 38.462 0.786 RESID 135 (N): H 8.496 8.496 8.644 -0.148 RESID 136 (D): N 115.542 115.542 117.683 -2.141 RESID 136 (D): HA 4.359 4.359 4.612 -0.253 RESID 136 (D): C 177.386 177.386 177.629 -0.243 RESID 136 (D): CA 56.382 56.382 56.459 -0.077 RESID 136 (D): CB 40.841 40.841 41.795 -0.955 RESID 136 (D): H 8.573 8.573 8.379 0.194 RESID 137 (H): N 113.432 113.432 116.963 -3.531 RESID 137 (H): HA 4.582 4.582 4.455 0.127 RESID 137 (H): C 175.878 175.878 176.790 -0.912 RESID 137 (H): CA 56.628 56.628 58.657 -2.029 RESID 137 (H): CB 30.913 30.913 30.577 0.336 RESID 137 (H): H 7.957 7.957 7.948 0.009 RESID 138 (L): N 117.772 117.772 120.019 -2.247 RESID 138 (L): HA 4.454 4.454 4.122 0.332 RESID 138 (L): C 177.099 177.099 178.274 -1.175 RESID 138 (L): CA 55.938 55.938 56.958 -1.020 RESID 138 (L): CB 43.158 43.158 41.796 1.362 RESID 138 (L): H 7.235 7.235 7.648 -0.413 RESID 139 (E): N 121.781 121.781 121.140 0.641 RESID 139 (E): HA 4.278 4.278 4.078 0.200 RESID 139 (E): CA 60.970 60.970 61.996 -1.026 RESID 139 (E): CB 27.733 27.733 28.082 -0.350 RESID 139 (E): H 8.691 8.691 8.826 -0.135 RESID 140 (P): HA 4.213 4.213 4.210 0.003 RESID 140 (P): C 179.202 179.202 178.252 0.950 RESID 140 (P): CA 66.515 66.515 65.258 1.256 RESID 140 (P): CB 30.826 30.826 31.319 -0.493 RESID 141 (W): N 117.988 117.988 119.576 -1.588 RESID 141 (W): HA 3.845 3.845 4.180 -0.335 RESID 141 (W): C 179.330 179.330 178.223 1.107 RESID 141 (W): CA 62.305 62.305 60.271 2.034 RESID 141 (W): CB 28.901 28.901 29.469 -0.568 RESID 141 (W): H 7.126 7.126 7.371 -0.245 RESID 142 (I): N 122.780 122.780 118.404 4.376 RESID 142 (I): HA 2.866 2.866 3.308 -0.442 RESID 142 (I): C 179.071 179.071 178.499 0.572 RESID 142 (I): CA 66.268 66.268 65.540 0.728 RESID 142 (I): CB 38.412 38.412 37.233 1.179 RESID 142 (I): H 8.451 8.451 8.801 -0.350 RESID 143 (Q): N 116.654 116.654 117.511 -0.857 RESID 143 (Q): HA 3.921 3.921 3.837 0.084 RESID 143 (Q): C 179.269 179.269 178.701 0.568 RESID 143 (Q): CA 58.567 58.567 58.336 0.231 RESID 143 (Q): CB 28.166 28.166 27.706 0.460 RESID 143 (Q): H 8.579 8.579 7.707 0.872 RESID 144 (E): N 119.086 119.086 118.889 0.197 RESID 144 (E): HA 4.118 4.118 4.011 0.107 RESID 144 (E): C 176.687 176.687 177.257 -0.570 RESID 144 (E): CA 57.752 57.752 58.290 -0.538 RESID 144 (E): CB 30.029 30.029 28.815 1.214 RESID 144 (E): H 7.515 7.515 7.699 -0.184 RESID 145 (N): N 117.324 117.324 114.945 2.379 RESID 145 (N): HA 4.480 4.480 4.865 -0.385 RESID 145 (N): C 173.814 173.814 175.122 -1.308 RESID 145 (N): CA 53.672 53.672 53.141 0.531 RESID 145 (N): CB 38.365 38.365 39.898 -1.533 RESID 145 (N): H 7.157 7.157 7.788 -0.631 RESID 146 (G): N 105.257 105.257 108.152 -2.895 RESID 146 (G): C 176.096 176.096 173.992 2.104 RESID 146 (G): CA 45.781 45.781 45.125 0.656 RESID 146 (G): H 7.477 7.477 7.963 -0.486 RESID 147 (G): N 108.817 108.817 106.883 1.934 RESID 147 (G): C 173.415 173.415 174.319 -0.904 RESID 147 (G): CA 44.737 44.737 44.356 0.381 RESID 147 (G): H 8.591 8.591 7.367 1.224 RESID 148 (W): N 118.448 118.448 120.960 -2.512 RESID 148 (W): HA 4.475 4.475 4.484 -0.009 RESID 148 (W): C 178.505 178.505 177.262 1.243 RESID 148 (W): CA 60.582 60.582 61.542 -0.960 RESID 148 (W): CB 29.869 29.869 29.651 0.218 RESID 148 (W): H 8.760 8.760 8.794 -0.034 RESID 149 (D): N 118.019 118.019 118.327 -0.308 RESID 149 (D): HA 4.447 4.447 4.484 -0.037 RESID 149 (D): C 179.704 179.704 178.049 1.655 RESID 149 (D): CA 57.923 57.923 58.859 -0.936 RESID 149 (D): CB 40.560 40.560 39.947 0.613 RESID 149 (D): H 8.884 8.884 8.752 0.132 RESID 150 (T): N 117.895 117.895 116.307 1.588 RESID 150 (T): HA 4.013 4.013 4.120 -0.107 RESID 150 (T): C 174.999 174.999 176.149 -1.150 RESID 150 (T): CA 66.716 66.716 65.999 0.717 RESID 150 (T): CB 68.405 68.405 68.631 -0.226 RESID 150 (T): H 7.629 7.629 8.093 -0.464 RESID 151 (F): N 122.344 122.344 122.614 -0.270 RESID 151 (F): HA 3.122 3.122 4.172 -1.050 RESID 151 (F): C 176.998 176.998 176.958 0.040 RESID 151 (F): CA 62.525 62.525 61.174 1.351 RESID 151 (F): CB 38.307 38.307 38.864 -0.557 RESID 151 (F): H 6.603 6.603 7.736 -1.133 RESID 152 (V): N 118.294 118.294 119.915 -1.621 RESID 152 (V): HA 3.101 3.101 3.614 -0.513 RESID 152 (V): C 178.490 178.490 178.301 0.189 RESID 152 (V): CA 67.028 67.028 66.460 0.568 RESID 152 (V): CB 31.872 31.872 30.949 0.923 RESID 152 (V): H 8.111 8.111 7.672 0.439 RESID 153 (E): N 121.030 121.030 118.533 2.497 RESID 153 (E): HA 3.919 3.919 3.999 -0.080 RESID 153 (E): C 178.373 178.373 178.435 -0.062 RESID 153 (E): CA 59.578 59.578 58.958 0.620 RESID 153 (E): CB 29.661 29.661 29.323 0.338 RESID 153 (E): H 7.620 7.620 7.648 -0.028 RESID 154 (L): N 116.604 116.604 117.871 -1.267 RESID 154 (L): HA 4.047 4.047 4.053 -0.006 RESID 154 (L): C 178.629 178.629 178.025 0.604 RESID 154 (L): CA 56.711 56.711 56.885 -0.174 RESID 154 (L): CB 44.812 44.812 42.424 2.388 RESID 154 (L): H 7.638 7.638 7.465 0.173 RESID 155 (Y): N 114.594 114.594 117.254 -2.660 RESID 155 (Y): HA 4.191 4.191 4.341 -0.150 RESID 155 (Y): C 176.318 176.318 176.675 -0.357 RESID 155 (Y): CA 59.639 59.639 58.336 1.303 RESID 155 (Y): CB 39.265 39.265 41.061 -1.796 RESID 155 (Y): H 8.410 8.410 8.010 0.400 RESID 156 (G): N 109.181 109.181 109.104 0.077 RESID 156 (G): C 173.651 173.651 172.775 0.876 RESID 156 (G): CA 45.568 45.568 45.203 0.365 RESID 156 (G): H 8.291 8.291 7.688 0.603 RESID 157 (N): N 118.723 118.723 120.480 -1.757 RESID 157 (N): HA 4.643 4.643 4.781 -0.138 RESID 157 (N): C 175.375 175.375 174.624 0.751 RESID 157 (N): CA 53.565 53.565 52.675 0.890 RESID 157 (N): CB 38.873 38.873 39.661 -0.788 RESID 157 (N): H 8.696 8.696 8.446 0.250 RESID 158 (N): N 119.472 119.472 125.126 -5.654 RESID 158 (N): HA 4.646 4.646 4.731 -0.085 RESID 158 (N): C 178.083 178.083 176.530 1.553 RESID 158 (N): CA 53.748 53.748 54.802 -1.054 RESID 158 (N): CB 39.095 39.095 38.715 0.380 RESID 158 (N): H 8.624 8.624 9.171 -0.547 RESID 159 (A): N 123.431 123.431 124.881 -1.450 RESID 159 (A): HA 4.169 4.169 4.009 0.160 RESID 159 (A): C 175.014 175.014 178.705 -3.691 RESID 159 (A): CA 53.813 53.813 55.127 -1.314 RESID 159 (A): CB 19.155 19.155 18.438 0.717 RESID 159 (A): H 8.122 8.122 8.102 0.020 RESID 160 (A): N 121.756 121.756 118.757 2.999 RESID 160 (A): HA 4.244 4.244 4.257 -0.013 RESID 160 (A): C 177.689 177.689 179.209 -1.520 RESID 160 (A): CA 53.292 53.292 53.936 -0.644 RESID 160 (A): CB 18.921 18.921 18.972 -0.051 RESID 160 (A): H 8.267 8.267 8.714 -0.447 RESID 161 (A): N 122.470 122.470 122.354 0.116 RESID 161 (A): HA 4.182 4.182 3.854 0.328 RESID 161 (A): C 178.467 178.467 179.545 -1.078 RESID 161 (A): CA 53.662 53.662 55.190 -1.528 RESID 161 (A): CB 19.216 19.216 18.344 0.872 RESID 161 (A): H 8.016 8.016 7.679 0.337 RESID 162 (E): N 118.796 118.796 116.735 2.061 RESID 162 (E): HA 4.175 4.175 4.036 0.139 RESID 162 (E): C 177.015 177.015 178.405 -1.390 RESID 162 (E): CA 57.700 57.700 58.472 -0.772 RESID 162 (E): CB 29.955 29.955 29.423 0.532 RESID 162 (E): H 8.317 8.317 8.167 0.150 RESID 163 (S): N 115.527 115.527 113.862 1.665 RESID 163 (S): HA 4.379 4.379 4.319 0.060 RESID 163 (S): C 174.861 174.861 176.029 -1.168 RESID 163 (S): CA 59.413 59.413 60.621 -1.208 RESID 163 (S): CB 63.569 63.569 63.418 0.151 RESID 163 (S): H 8.153 8.153 7.715 0.438 RESID 164 (R): N 122.191 122.191 120.072 2.119 RESID 164 (R): HA 4.324 4.324 4.208 0.116 RESID 164 (R): CA 56.755 56.755 56.707 0.048 RESID 164 (R): CB 30.636 30.636 29.982 0.654 RESID 164 (R): H 8.052 8.052 7.893 0.159 RESID 165 (K): N 121.375 121.375 119.741 1.634 RESID 165 (K): HA 4.254 4.254 4.142 0.112 RESID 165 (K): CA 57.334 57.334 58.367 -1.033 RESID 165 (K): CB 32.996 32.996 32.092 0.904 RESID 165 (K): H 8.153 8.153 7.504 0.649 RESID 166 (G): N 109.574 109.574 107.357 2.217 RESID 166 (G): C 176.210 176.210 175.964 0.246 RESID 166 (G): CA 45.768 45.768 46.716 -0.948 RESID 166 (G): H 8.467 8.467 7.880 0.587 RESID 167 (Q): N 119.816 119.816 120.134 -0.318 RESID 167 (Q): HA 4.315 4.315 4.098 0.217 RESID 167 (Q): CA 56.242 56.242 58.407 -2.165 RESID 167 (Q): CB 29.532 29.532 28.165 1.367 RESID 167 (Q): H 8.156 8.156 7.917 0.239 RESID 168 (E): N 121.814 121.814 119.520 2.294 RESID 168 (E): HA 4.221 4.221 4.370 -0.149 RESID 168 (E): CA 57.379 57.379 57.320 0.059 RESID 168 (E): CB 30.090 30.090 29.035 1.055 RESID 168 (E): H 8.551 8.551 7.633 0.918 RESID 169 (R): N 121.365 121.365 119.870 1.495 RESID 169 (R): HA 4.424 4.424 4.022 0.402 RESID 169 (R): CA 56.261 56.261 58.181 -1.920 RESID 169 (R): CB 30.948 30.948 30.233 0.715 RESID 169 (R): H 8.300 8.300 7.498 0.802 RESID 170 (L): N 123.133 123.133 116.117 7.016 RESID 170 (L): HA 4.305 4.305 4.363 -0.058 RESID 170 (L): CA 55.390 55.390 55.281 0.109 RESID 170 (L): CB 42.448 42.448 42.352 0.096 RESID 170 (L): H 8.194 8.194 7.444 0.750 N HA C CA CB H RESID 4 (S): 1.669 0.240 1.020 -1.296 0.786 0.171 RESID 5 (N): 3.393 -0.209 -0.651 1.143 1.014 0.317 RESID 6 (R): -0.700 -0.130 -0.525 0.861 ----- 0.379 RESID 7 (E): -2.149 -0.006 0.427 -0.235 0.602 0.529 RESID 8 (L): 0.149 -0.044 -0.789 -0.141 1.267 0.206 RESID 9 (V): -0.068 -0.100 1.766 1.640 1.404 0.126 RESID 10 (V): -2.628 -0.191 0.987 0.578 1.196 -0.096 RESID 11 (D): 1.627 -0.109 -1.286 1.043 2.511 -0.516 RESID 12 (F): 0.298 -0.405 0.655 2.484 0.894 0.670 RESID 13 (L): -3.489 0.261 0.890 -0.296 0.268 0.633 RESID 14 (S): 0.112 0.093 0.774 1.426 -0.392 0.346 RESID 15 (Y): 2.841 0.303 1.325 -0.431 -0.097 0.442 RESID 16 (K): 3.176 0.048 1.359 0.086 -1.981 0.389 RESID 17 (L): -2.063 -0.076 -1.699 2.257 1.115 0.855 RESID 18 (S): 3.982 0.526 2.445 0.789 -0.247 0.883 RESID 19 (Q): 4.512 -0.065 0.217 0.885 0.498 0.108 RESID 20 (K): -0.667 -0.070 -1.502 -1.561 -0.685 -0.204 RESID 21 (G): -0.646 ----- 0.042 0.439 ----- -0.130 RESID 22 (Y): 0.255 0.429 0.913 -2.076 -0.696 -0.484 RESID 23 (S): 1.562 0.121 0.042 0.715 -0.252 -0.415 RESID 24 (W): 1.285 -0.294 -0.262 0.505 0.712 -0.082 RESID 25 (S): -3.525 0.032 -0.068 -0.274 0.267 0.037 RESID 26 (Q): -0.104 -0.217 -0.516 -1.160 -0.159 -0.758 RESID 27 (F): 0.594 0.051 0.114 -1.011 -1.143 -0.435 RESID 28 (S): -2.250 -0.279 0.115 -0.520 -0.133 -0.121 RESID 29 (D): 0.264 -0.205 -0.635 -0.567 -0.670 -0.268 RESID 30 (V): -0.802 0.289 -1.123 -3.883 1.802 0.161 RESID 31 (E): 6.736 -0.482 -1.404 -0.674 1.600 -0.227 RESID 32 (E): 2.600 0.098 -1.444 -1.941 0.776 0.131 RESID 33 (N): 5.410 -0.146 -0.106 -0.896 -1.683 0.566 RESID 34 (R): 3.511 -0.310 2.559 0.815 -2.011 0.710 RESID 35 (T): 1.301 -0.480 0.138 1.078 -0.132 -0.105 RESID 36 (E): -3.768 0.025 -0.661 -1.098 0.528 -0.571 RESID 37 (A): 2.907 0.026 ----- 0.782 0.353 0.331 RESID 38 (P): ----- 0.100 -0.137 0.659 -0.112 ----- RESID 39 (E): 3.881 0.235 0.861 -0.689 0.863 -0.013 RESID 40 (G): 3.617 ----- 0.855 0.719 ----- 0.562 RESID 41 (T): -3.139 0.163 -0.048 -1.505 0.597 -0.197 RESID 42 (E): 4.356 -0.017 -0.493 -0.149 0.113 0.141 RESID 43 (S): -1.320 0.405 -0.213 -2.209 1.000 0.009 RESID 44 (E): 0.077 0.085 0.132 -0.363 0.201 -0.288 RESID 45 (A): 0.455 -0.088 0.995 0.406 0.307 0.501 RESID 46 (V): 0.495 -0.343 -0.582 0.489 0.308 0.005 RESID 47 (K): -1.000 -0.216 0.027 0.485 0.785 -1.253 RESID 48 (Q): -2.786 -0.364 -1.097 0.346 -0.171 0.539 RESID 49 (A): -1.839 -0.187 -0.144 0.327 0.034 -0.381 RESID 50 (L): 1.026 -0.048 0.068 0.731 0.812 0.103 RESID 51 (R): 0.687 -0.726 0.384 1.646 1.206 0.243 RESID 52 (E): -4.483 -0.121 1.253 0.109 0.318 0.226 RESID 53 (A): 2.452 0.624 1.206 0.763 0.789 0.186 RESID 54 (G): 0.050 ----- 0.221 -0.106 ----- 0.784 RESID 55 (D): 1.791 -0.124 1.056 0.375 -1.367 0.489 RESID 56 (E): 1.582 0.024 0.694 0.568 0.254 0.333 RESID 57 (F): 2.990 -0.457 -0.585 1.864 0.761 0.714 RESID 58 (E): -1.577 -0.129 -1.167 0.072 0.213 0.398 RESID 59 (L): 2.444 0.135 0.700 0.253 1.731 0.012 RESID 60 (R): -0.974 -0.256 ----- -0.069 0.070 -0.228 RESID 64 (A): 0.663 -0.088 ----- 0.473 0.191 -0.297 RESID 65 (F): -5.120 ----- -0.651 ----- -0.014 0.367 RESID 66 (S): 1.524 0.453 -1.135 -0.523 0.619 -0.752 RESID 67 (D): 1.054 0.253 -1.222 -2.134 -0.112 0.849 RESID 68 (L): 2.798 -0.087 0.976 1.129 1.839 0.470 RESID 69 (T): -1.896 -0.191 1.424 0.839 0.024 1.440 RESID 70 (S): 2.704 0.168 2.671 1.103 0.046 0.142 RESID 71 (Q): -0.064 0.105 -1.060 0.716 ----- 0.311 RESID 72 (L): -2.889 0.147 ----- -1.836 0.811 -0.914 RESID 73 (H): 6.766 0.117 0.076 -0.138 -0.319 -0.032 RESID 74 (I): -1.202 -0.070 -0.652 -0.202 1.356 0.696 RESID 75 (T): -6.949 0.260 ----- -0.766 0.894 -0.820 RESID 76 (P): ----- 0.105 ----- 3.575 -0.620 ----- RESID 77 (G): ----- ----- -0.894 -1.444 ----- ----- RESID 78 (T): -3.770 0.605 -0.127 -1.399 1.682 -0.463 RESID 79 (A): 0.104 -0.190 -0.483 2.454 2.163 -0.118 RESID 80 (Y): 2.026 -1.446 0.321 2.826 0.414 0.786 RESID 81 (Q): 0.657 0.016 1.182 2.171 -0.749 0.840 RESID 82 (S): -1.626 -0.057 -1.825 1.385 -0.375 0.463 RESID 83 (F): 0.065 -0.507 -0.919 2.556 0.481 -0.597 RESID 84 (E): -2.042 -0.205 -0.864 -0.855 0.897 0.583 RESID 85 (Q): -0.100 -0.116 0.697 0.518 0.128 -0.030 RESID 86 (V): -0.687 -0.360 0.411 1.628 0.765 0.670 RESID 87 (V): -2.830 -0.268 -0.205 0.806 -0.125 -0.117 RESID 88 (N): -1.598 -0.620 1.716 -1.299 -1.518 -0.080 RESID 89 (E): -1.076 -0.132 -1.849 0.259 0.760 -0.483 RESID 90 (L): 2.536 -0.451 -2.408 0.721 0.624 -0.237 RESID 91 (F): -6.822 0.508 1.529 0.693 -0.345 -0.939 RESID 92 (R): 1.854 0.295 1.171 1.913 0.557 0.088 RESID 93 (D): -3.597 0.241 -1.014 -1.196 -1.698 0.633 RESID 94 (G): -0.062 ----- -2.437 0.342 ----- -0.409 RESID 95 (V): -3.182 -0.371 0.707 0.025 0.833 -0.052 RESID 96 (N): -7.671 -1.021 -1.287 0.950 -1.219 -2.365 RESID 97 (W): -4.054 -0.524 0.295 -0.674 2.638 -0.665 RESID 98 (G): 1.673 ----- 1.179 1.376 ----- -0.044 RESID 99 (R): -1.785 -0.293 -0.178 1.904 1.989 0.363 RESID 100 (I): 1.288 0.207 0.274 2.202 -0.132 0.395 RESID 101 (V): 2.892 -0.198 1.100 2.229 0.057 1.185 RESID 102 (A): 0.580 -0.208 -1.270 0.448 2.086 0.626 RESID 103 (F): -0.678 -0.209 -0.706 -0.682 -0.388 -0.036 RESID 104 (F): 1.689 -0.980 0.554 5.168 -1.312 -0.601 RESID 105 (S): -3.158 1.134 0.990 1.964 0.469 0.399 RESID 106 (F): 1.664 -0.508 -2.025 -0.046 -0.206 0.296 RESID 107 (G): -0.054 ----- 0.551 1.503 ----- -0.238 RESID 108 (G): -2.193 ----- -1.231 1.760 ----- 1.253 RESID 109 (A): 0.438 0.218 1.927 0.323 0.113 0.132 RESID 110 (L): -1.705 -0.509 0.781 0.158 1.651 0.392 RESID 111 (C): 0.831 -0.163 -1.169 0.994 -0.509 0.752 RESID 112 (V): -1.951 -0.033 -0.294 0.134 0.203 0.575 RESID 113 (E): -0.488 0.317 -0.863 -0.354 0.552 -0.507 RESID 114 (S): -0.842 -0.376 -0.651 1.637 -1.096 0.277 RESID 115 (V): -1.271 -0.158 -2.162 0.685 0.349 -0.634 RESID 116 (D): 0.323 0.087 0.588 0.410 0.503 -0.287 RESID 117 (K): -2.028 0.120 -0.687 0.336 0.249 0.325 RESID 118 (E): -2.212 0.208 0.294 0.680 -0.581 -0.073 RESID 119 (M): 2.974 0.247 0.792 -0.457 0.472 0.447 RESID 120 (Q): -0.351 -0.285 0.539 2.443 0.562 0.866 RESID 121 (V): 2.650 0.050 0.644 -0.730 0.922 0.444 RESID 122 (L): -3.649 -0.414 -1.021 -0.667 1.868 0.083 RESID 123 (V): -0.229 -0.162 -1.037 1.467 0.552 -0.178 RESID 124 (S): -1.540 -0.175 1.133 0.475 -0.429 0.736 RESID 125 (R): -0.534 -0.643 -3.911 -0.249 -1.227 -0.680 RESID 126 (I): -2.414 0.106 1.040 -0.098 0.685 -0.563 RESID 127 (A): -1.252 0.022 -0.007 0.333 0.752 -0.204 RESID 128 (A): -2.200 0.091 1.721 -0.070 -0.848 -0.717 RESID 129 (W): 5.287 0.088 2.644 -0.132 -0.118 1.558 RESID 130 (M): -3.907 0.181 -0.844 1.258 4.164 1.061 RESID 131 (A): 0.436 -0.131 -0.842 1.100 -0.661 0.583 RESID 132 (T): -1.578 0.031 -0.040 -0.403 0.454 0.211 RESID 133 (Y): -0.879 -0.041 1.427 1.709 0.758 -0.249 RESID 134 (L): -0.931 0.103 -0.841 1.091 0.815 0.410 RESID 135 (N): -0.654 -0.100 -0.766 -0.038 0.786 -0.148 RESID 136 (D): -2.141 -0.253 -0.243 -0.077 -0.955 0.194 RESID 137 (H): -3.531 0.127 -0.912 -2.029 0.336 0.009 RESID 138 (L): -2.247 0.332 -1.175 -1.020 1.362 -0.413 RESID 139 (E): 0.641 0.200 ----- -1.026 -0.350 -0.135 RESID 140 (P): ----- 0.003 0.950 1.256 -0.493 ----- RESID 141 (W): -1.588 -0.335 1.107 2.034 -0.568 -0.245 RESID 142 (I): 4.376 -0.442 0.572 0.728 1.179 -0.350 RESID 143 (Q): -0.857 0.084 0.568 0.231 0.460 0.872 RESID 144 (E): 0.197 0.107 -0.570 -0.538 1.214 -0.184 RESID 145 (N): 2.379 -0.385 -1.308 0.531 -1.533 -0.631 RESID 146 (G): -2.895 ----- 2.104 0.656 ----- -0.486 RESID 147 (G): 1.934 ----- -0.904 0.381 ----- 1.224 RESID 148 (W): -2.512 -0.009 1.243 -0.960 0.218 -0.034 RESID 149 (D): -0.308 -0.037 1.655 -0.936 0.613 0.132 RESID 150 (T): 1.588 -0.107 -1.150 0.717 -0.226 -0.464 RESID 151 (F): -0.270 -1.050 0.040 1.351 -0.557 -1.133 RESID 152 (V): -1.621 -0.513 0.189 0.568 0.923 0.439 RESID 153 (E): 2.497 -0.080 -0.062 0.620 0.338 -0.028 RESID 154 (L): -1.267 -0.006 0.604 -0.174 2.388 0.173 RESID 155 (Y): -2.660 -0.150 -0.357 1.303 -1.796 0.400 RESID 156 (G): 0.077 ----- 0.876 0.365 ----- 0.603 RESID 157 (N): -1.757 -0.138 0.751 0.890 -0.788 0.250 RESID 158 (N): -5.654 -0.085 1.553 -1.054 0.380 -0.547 RESID 159 (A): -1.450 0.160 -3.691 -1.314 0.717 0.020 RESID 160 (A): 2.999 -0.013 -1.520 -0.644 -0.051 -0.447 RESID 161 (A): 0.116 0.328 -1.078 -1.528 0.872 0.337 RESID 162 (E): 2.061 0.139 -1.390 -0.772 0.532 0.150 RESID 163 (S): 1.665 0.060 -1.168 -1.208 0.151 0.438 RESID 164 (R): 2.119 0.116 ----- 0.048 0.654 0.159 RESID 165 (K): 1.634 0.112 ----- -1.033 0.904 0.649 RESID 166 (G): 2.217 ----- 0.246 -0.948 ----- 0.587 RESID 167 (Q): -0.318 0.217 ----- -2.165 1.367 0.239 RESID 168 (E): 2.294 -0.149 ----- 0.059 1.055 0.918 RESID 169 (R): 1.495 0.402 ----- -1.920 0.715 0.802 RESID 170 (L): 7.016 -0.058 ----- 0.109 0.096 0.750 DATA CS_STAT_INFO N RMS: 2.586 ppm Count: 160 Average Difference: 0.062 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 176 Average Difference: 0.016 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 152 Average Difference: 0.038 +/- 1.161 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 164 Average Difference: -0.249 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 151 Average Difference: -0.325 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 160 Average Difference: -0.112 +/- 0.553 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.440 -0.065 RESID 3 (Q): C 176.529 176.529 177.674 -1.145 RESID 3 (Q): CA 56.755 56.755 57.068 -0.313 RESID 3 (Q): CB 29.317 29.317 28.996 0.321 RESID 4 (S): N 116.817 116.817 115.769 1.048 RESID 4 (S): HA 4.446 4.446 4.395 0.051 RESID 4 (S): C 176.098 176.098 175.656 0.442 RESID 4 (S): CA 59.147 59.147 60.859 -1.712 RESID 4 (S): CB 63.459 63.459 62.713 0.746 RESID 4 (S): H 8.641 8.641 8.768 -0.127 RESID 5 (N): N 122.817 122.817 119.181 3.636 RESID 5 (N): HA 4.036 4.036 4.060 -0.024 RESID 5 (N): C 176.367 176.367 176.620 -0.253 RESID 5 (N): CA 56.222 56.222 54.960 1.262 RESID 5 (N): CB 38.469 38.469 37.373 1.097 RESID 5 (N): H 8.589 8.589 8.598 -0.009 RESID 6 (R): N 120.088 120.088 120.871 -0.783 RESID 6 (R): HA 3.920 3.920 4.000 -0.080 RESID 6 (R): C 177.286 177.286 177.888 -0.602 RESID 6 (R): CA 59.911 59.911 59.134 0.777 RESID 6 (R): H 8.230 8.230 7.742 0.488 RESID 7 (E): N 117.907 117.907 119.466 -1.559 RESID 7 (E): HA 3.882 3.882 3.866 0.016 RESID 7 (E): C 179.300 179.300 178.871 0.429 RESID 7 (E): CA 59.466 59.466 59.554 -0.088 RESID 7 (E): CB 29.693 29.693 29.020 0.673 RESID 7 (E): H 7.975 7.975 7.625 0.350 RESID 8 (L): N 119.766 119.766 118.515 1.251 RESID 8 (L): HA 3.856 3.856 3.863 -0.007 RESID 8 (L): C 178.375 178.375 179.444 -1.069 RESID 8 (L): CA 58.251 58.251 57.429 0.822 RESID 8 (L): CB 42.104 42.104 41.008 1.096 RESID 8 (L): H 7.749 7.749 7.253 0.496 RESID 9 (V): N 117.742 117.742 119.419 -1.677 RESID 9 (V): HA 3.665 3.665 3.889 -0.224 RESID 9 (V): C 179.838 179.838 177.789 2.049 RESID 9 (V): CA 67.818 67.818 66.674 1.144 RESID 9 (V): CB 32.498 32.498 31.278 1.220 RESID 9 (V): H 7.716 7.716 7.518 0.198 RESID 10 (V): N 117.760 117.760 121.050 -3.290 RESID 10 (V): HA 2.815 2.815 3.226 -0.411 RESID 10 (V): C 178.668 178.668 177.507 1.161 RESID 10 (V): CA 67.110 67.110 67.673 -0.563 RESID 10 (V): CB 31.467 31.467 31.040 0.427 RESID 10 (V): H 8.426 8.426 8.339 0.087 RESID 11 (D): N 121.135 121.135 119.450 1.685 RESID 11 (D): HA 4.064 4.064 4.151 -0.087 RESID 11 (D): C 177.488 177.488 178.467 -0.979 RESID 11 (D): CA 58.996 58.996 57.670 1.326 RESID 11 (D): CB 43.390 43.390 40.854 2.536 RESID 11 (D): H 8.192 8.192 8.286 -0.094 RESID 12 (F): N 120.222 120.222 119.182 1.040 RESID 12 (F): HA 3.963 3.963 4.165 -0.202 RESID 12 (F): C 178.008 178.008 177.190 0.818 RESID 12 (F): CA 63.432 63.432 61.786 1.646 RESID 12 (F): CB 40.081 40.081 39.290 0.791 RESID 12 (F): H 8.246 8.246 7.288 0.958 RESID 13 (L): N 116.847 116.847 119.928 -3.081 RESID 13 (L): HA 3.977 3.977 3.892 0.085 RESID 13 (L): C 179.511 179.511 178.849 0.662 RESID 13 (L): CA 58.421 58.421 58.782 -0.361 RESID 13 (L): CB 41.726 41.726 41.589 0.137 RESID 13 (L): H 8.918 8.918 8.824 0.094 RESID 14 (S): N 114.271 114.271 115.115 -0.844 RESID 14 (S): HA 4.272 4.272 4.188 0.084 RESID 14 (S): C 177.166 177.166 176.573 0.593 RESID 14 (S): CA 62.926 62.926 62.008 0.918 RESID 14 (S): CB 62.677 62.677 63.232 -0.555 RESID 14 (S): H 8.559 8.559 8.560 -0.001 RESID 15 (Y): N 125.292 125.292 121.832 3.460 RESID 15 (Y): HA 4.389 4.389 4.174 0.215 RESID 15 (Y): C 178.269 178.269 177.580 0.689 RESID 15 (Y): CA 60.215 60.215 61.413 -1.198 RESID 15 (Y): CB 38.151 38.151 38.404 -0.253 RESID 15 (Y): H 8.305 8.305 7.864 0.441 RESID 16 (K): N 120.173 120.173 118.384 1.789 RESID 16 (K): HA 3.804 3.804 4.103 -0.299 RESID 16 (K): C 180.415 180.415 179.329 1.086 RESID 16 (K): CA 57.438 57.438 57.884 -0.446 RESID 16 (K): CB 30.037 30.037 32.089 -2.052 RESID 16 (K): H 8.264 8.264 7.777 0.487 RESID 17 (L): N 118.800 118.800 120.339 -1.539 RESID 17 (L): HA 4.058 4.058 4.296 -0.238 RESID 17 (L): C 177.105 177.105 178.869 -1.764 RESID 17 (L): CA 58.793 58.793 56.095 2.698 RESID 17 (L): CB 41.425 41.425 40.268 1.157 RESID 17 (L): H 8.693 8.693 8.576 0.117 RESID 18 (S): N 117.762 117.762 114.175 3.587 RESID 18 (S): HA 4.706 4.706 4.198 0.508 RESID 18 (S): C 178.503 178.503 176.243 2.260 RESID 18 (S): CA 61.704 61.704 60.630 1.074 RESID 18 (S): CB 62.859 62.859 62.892 -0.033 RESID 18 (S): H 8.437 8.437 7.698 0.739 RESID 19 (Q): N 122.817 122.817 118.590 4.227 RESID 19 (Q): HA 4.018 4.018 4.113 -0.095 RESID 19 (Q): C 177.172 177.172 177.006 0.166 RESID 19 (Q): CA 58.499 58.499 57.808 0.691 RESID 19 (Q): CB 28.990 28.990 28.724 0.266 RESID 19 (Q): H 7.652 7.652 7.443 0.209 RESID 20 (K): N 116.692 116.692 115.958 0.734 RESID 20 (K): HA 4.425 4.425 4.498 -0.073 RESID 20 (K): C 175.539 175.539 177.286 -1.747 RESID 20 (K): CA 54.153 54.153 55.597 -1.444 RESID 20 (K): CB 32.916 32.916 33.994 -1.078 RESID 20 (K): H 7.266 7.266 7.702 -0.436 RESID 21 (G): N 105.457 105.457 107.011 -1.554 RESID 21 (G): C 174.021 174.021 173.768 0.253 RESID 21 (G): CA 45.456 45.456 45.056 0.400 RESID 21 (G): H 7.589 7.589 8.226 -0.637 RESID 22 (Y): N 119.668 119.668 118.508 1.160 RESID 22 (Y): HA 5.116 5.116 4.855 0.261 RESID 22 (Y): C 175.042 175.042 174.163 0.879 RESID 22 (Y): CA 55.437 55.437 56.241 -0.804 RESID 22 (Y): CB 41.219 41.219 42.350 -1.131 RESID 22 (Y): H 7.842 7.842 8.392 -0.550 RESID 23 (S): N 115.031 115.031 114.276 0.755 RESID 23 (S): HA 4.941 4.941 4.682 0.259 RESID 23 (S): C 174.557 174.557 174.628 -0.071 RESID 23 (S): CA 56.706 56.706 55.810 0.896 RESID 23 (S): CB 65.093 65.093 64.844 0.249 RESID 23 (S): H 8.634 8.634 8.352 0.282 RESID 24 (W): N 127.808 127.808 129.040 -1.232 RESID 24 (W): HA 4.297 4.297 4.539 -0.242 RESID 24 (W): C 176.997 176.997 177.394 -0.397 RESID 24 (W): CA 60.593 60.593 60.585 0.008 RESID 24 (W): CB 30.889 30.889 29.941 0.948 RESID 24 (W): H 9.091 9.091 9.056 0.035 RESID 25 (S): N 111.115 111.115 115.694 -4.579 RESID 25 (S): HA 4.079 4.079 2.857 1.222 RESID 25 (S): C 175.305 175.305 176.545 -1.240 RESID 25 (S): CA 60.439 60.439 60.361 0.078 RESID 25 (S): CB 62.973 62.973 62.097 0.875 RESID 25 (S): H 8.301 8.301 8.013 0.288 RESID 26 (Q): N 119.253 119.253 119.375 -0.122 RESID 26 (Q): HA 3.857 3.857 3.887 -0.030 RESID 26 (Q): C 176.318 176.318 176.120 0.198 RESID 26 (Q): CA 57.258 57.258 57.666 -0.408 RESID 26 (Q): CB 28.738 28.738 28.106 0.632 RESID 26 (Q): H 7.478 7.478 8.349 -0.871 RESID 27 (F): N 115.735 115.735 114.256 1.479 RESID 27 (F): HA 4.603 4.603 4.725 -0.122 RESID 27 (F): C 174.852 174.852 174.574 0.278 RESID 27 (F): CA 56.468 56.468 55.489 0.979 RESID 27 (F): CB 40.305 40.305 38.911 1.394 RESID 27 (F): H 7.221 7.221 7.473 -0.252 RESID 28 (S): N 113.528 113.528 116.412 -2.884 RESID 28 (S): HA 4.088 4.088 4.564 -0.476 RESID 28 (S): C 173.632 173.632 173.654 -0.022 RESID 28 (S): CA 57.445 57.445 57.257 0.188 RESID 28 (S): CB 63.955 63.955 65.059 -1.104 RESID 28 (S): H 7.161 7.161 7.496 -0.335 RESID 29 (D): N 122.859 122.859 118.996 3.863 RESID 29 (D): HA 4.590 4.590 4.845 -0.255 RESID 29 (D): C 176.298 176.298 176.662 -0.364 RESID 29 (D): CA 54.109 54.109 54.749 -0.640 RESID 29 (D): CB 41.254 41.254 41.299 -0.045 RESID 29 (D): H 8.356 8.356 8.638 -0.282 RESID 30 (V): N 119.305 119.305 117.919 1.386 RESID 30 (V): HA 4.093 4.093 3.805 0.288 RESID 30 (V): C 176.189 176.189 176.726 -0.537 RESID 30 (V): CA 62.422 62.422 65.796 -3.373 RESID 30 (V): CB 33.194 33.194 31.838 1.356 RESID 30 (V): H 7.967 7.967 8.009 -0.042 RESID 31 (E): N 124.780 124.780 116.682 8.098 RESID 31 (E): HA 4.295 4.295 4.764 -0.469 RESID 31 (E): C 176.499 176.499 177.878 -1.379 RESID 31 (E): CA 56.578 56.578 57.026 -0.449 RESID 31 (E): CB 30.343 30.343 29.204 1.139 RESID 31 (E): H 8.548 8.548 8.787 -0.239 RESID 32 (E): N 122.420 122.420 120.217 2.203 RESID 32 (E): HA 4.233 4.233 3.943 0.290 RESID 32 (E): C 176.164 176.164 177.300 -1.136 RESID 32 (E): CA 56.665 56.665 59.068 -2.403 RESID 32 (E): CB 30.498 30.498 29.635 0.863 RESID 32 (E): H 8.457 8.457 8.410 0.047 RESID 33 (N): N 119.783 119.783 114.983 4.800 RESID 33 (N): HA 4.689 4.689 4.638 0.051 RESID 33 (N): C 174.996 174.996 175.394 -0.398 RESID 33 (N): CA 53.396 53.396 53.923 -0.527 RESID 33 (N): CB 38.999 38.999 39.225 -0.226 RESID 33 (N): H 8.529 8.529 8.274 0.255 RESID 34 (R): N 122.217 122.217 120.554 1.663 RESID 34 (R): HA 4.425 4.425 4.710 -0.285 RESID 34 (R): C 176.461 176.461 174.916 1.545 RESID 34 (R): CA 56.149 56.149 54.575 1.574 RESID 34 (R): CB 30.959 30.959 32.108 -1.149 RESID 34 (R): H 8.365 8.365 7.669 0.696 RESID 35 (T): N 115.986 115.986 114.719 1.267 RESID 35 (T): HA 4.328 4.328 4.646 -0.318 RESID 35 (T): C 174.409 174.409 174.070 0.339 RESID 35 (T): CA 62.108 62.108 60.797 1.311 RESID 35 (T): CB 69.854 69.854 69.489 0.365 RESID 35 (T): H 8.300 8.300 8.548 -0.248 RESID 36 (E): N 123.177 123.177 127.070 -3.893 RESID 36 (E): HA 4.311 4.311 4.496 -0.185 RESID 36 (E): C 175.637 175.637 176.368 -0.731 RESID 36 (E): CA 56.354 56.354 56.355 -0.001 RESID 36 (E): CB 30.431 30.431 31.068 -0.637 RESID 36 (E): H 8.423 8.423 8.961 -0.538 RESID 37 (A): N 126.240 126.240 124.632 1.608 RESID 37 (A): HA 4.611 4.611 4.402 0.209 RESID 37 (A): CA 50.603 50.603 50.664 -0.061 RESID 37 (A): CB 18.656 18.656 18.302 0.353 RESID 37 (A): H 8.321 8.321 8.094 0.227 RESID 38 (P): HA 4.427 4.427 4.511 -0.084 RESID 38 (P): C 177.061 177.061 176.658 0.403 RESID 38 (P): CA 63.229 63.229 62.084 1.145 RESID 38 (P): CB 32.216 32.216 32.442 -0.226 RESID 39 (E): N 121.250 121.250 116.372 4.878 RESID 39 (E): HA 4.298 4.298 4.096 0.202 RESID 39 (E): C 177.118 177.118 176.182 0.936 RESID 39 (E): CA 56.993 56.993 57.468 -0.474 RESID 39 (E): CB 30.524 30.524 29.706 0.818 RESID 39 (E): H 8.648 8.648 8.588 0.060 RESID 40 (G): N 110.347 110.347 106.917 3.430 RESID 40 (G): C 174.654 174.654 174.465 0.189 RESID 40 (G): CA 45.645 45.645 44.473 1.172 RESID 40 (G): H 8.533 8.533 7.852 0.681 RESID 41 (T): N 113.025 113.025 116.103 -3.078 RESID 41 (T): HA 4.388 4.388 4.132 0.256 RESID 41 (T): C 175.573 175.573 175.372 0.201 RESID 41 (T): CA 62.426 62.426 65.104 -2.678 RESID 41 (T): CB 70.005 70.005 69.519 0.485 RESID 41 (T): H 8.229 8.229 8.078 0.151 RESID 42 (E): N 123.335 123.335 119.091 4.244 RESID 42 (E): HA 4.335 4.335 4.389 -0.054 RESID 42 (E): C 177.283 177.283 177.850 -0.567 RESID 42 (E): CA 57.760 57.760 58.171 -0.411 RESID 42 (E): CB 29.844 29.844 29.428 0.416 RESID 42 (E): H 8.887 8.887 8.902 -0.015 RESID 43 (S): N 115.443 115.443 116.506 -1.063 RESID 43 (S): HA 4.417 4.417 4.128 0.289 RESID 43 (S): C 175.798 175.798 175.850 -0.052 RESID 43 (S): CA 59.056 59.056 60.523 -1.467 RESID 43 (S): CB 63.783 63.783 62.804 0.979 RESID 43 (S): H 8.468 8.468 8.554 -0.086 RESID 44 (E): N 123.106 123.106 123.314 -0.208 RESID 44 (E): HA 3.992 3.992 3.975 0.017 RESID 44 (E): C 177.925 177.925 177.898 0.027 RESID 44 (E): CA 59.108 59.108 59.460 -0.352 RESID 44 (E): CB 29.565 29.565 29.493 0.072 RESID 44 (E): H 8.282 8.282 7.892 0.390 RESID 45 (A): N 120.850 120.850 120.523 0.327 RESID 45 (A): HA 4.147 4.147 4.218 -0.071 RESID 45 (A): C 180.635 180.635 179.529 1.106 RESID 45 (A): CA 55.241 55.241 54.783 0.458 RESID 45 (A): CB 18.716 18.716 18.588 0.128 RESID 45 (A): H 8.233 8.233 7.476 0.757 RESID 46 (V): N 118.913 118.913 118.201 0.712 RESID 46 (V): HA 3.503 3.503 3.851 -0.348 RESID 46 (V): C 176.771 176.771 177.114 -0.343 RESID 46 (V): CA 66.229 66.229 65.223 1.006 RESID 46 (V): CB 31.865 31.865 31.811 0.054 RESID 46 (V): H 7.548 7.548 7.295 0.253 RESID 47 (K): N 117.935 117.935 118.687 -0.752 RESID 47 (K): HA 3.737 3.737 3.914 -0.177 RESID 47 (K): C 178.951 178.951 178.637 0.314 RESID 47 (K): CA 59.828 59.828 59.275 0.553 RESID 47 (K): CB 32.573 32.573 31.701 0.872 RESID 47 (K): H 7.456 7.456 8.696 -1.240 RESID 48 (Q): N 116.287 116.287 119.065 -2.778 RESID 48 (Q): HA 3.717 3.717 4.049 -0.332 RESID 48 (Q): C 177.590 177.590 178.333 -0.743 RESID 48 (Q): CA 59.075 59.075 58.172 0.903 RESID 48 (Q): CB 28.165 28.165 28.136 0.029 RESID 48 (Q): H 8.179 8.179 7.543 0.636 RESID 49 (A): N 120.449 120.449 122.483 -2.034 RESID 49 (A): HA 4.267 4.267 4.267 0.000 RESID 49 (A): C 179.633 179.633 179.615 0.018 RESID 49 (A): CA 55.095 55.095 54.911 0.184 RESID 49 (A): CB 18.769 18.769 18.748 0.021 RESID 49 (A): H 7.814 7.814 7.971 -0.157 RESID 50 (L): N 120.427 120.427 119.812 0.615 RESID 50 (L): HA 4.148 4.148 4.281 -0.133 RESID 50 (L): C 179.311 179.311 178.906 0.405 RESID 50 (L): CA 58.647 58.647 57.959 0.688 RESID 50 (L): CB 42.388 42.388 41.834 0.554 RESID 50 (L): H 8.484 8.484 8.453 0.031 RESID 51 (R): N 118.902 118.902 118.328 0.574 RESID 51 (R): HA 3.819 3.819 4.221 -0.402 RESID 51 (R): C 178.533 178.533 178.059 0.474 RESID 51 (R): CA 61.065 61.065 59.142 1.923 RESID 51 (R): CB 30.927 30.927 29.400 1.527 RESID 51 (R): H 8.254 8.254 8.067 0.187 RESID 52 (E): N 116.705 116.705 120.770 -4.065 RESID 52 (E): HA 4.174 4.174 4.206 -0.032 RESID 52 (E): C 180.043 180.043 178.750 1.293 RESID 52 (E): CA 59.602 59.602 59.196 0.406 RESID 52 (E): CB 29.710 29.710 29.388 0.322 RESID 52 (E): H 8.004 8.004 7.518 0.486 RESID 53 (A): N 123.844 123.844 121.818 2.026 RESID 53 (A): HA 4.498 4.498 4.446 0.052 RESID 53 (A): C 181.211 181.211 180.189 1.022 RESID 53 (A): CA 55.332 55.332 55.048 0.284 RESID 53 (A): CB 19.172 19.172 18.622 0.551 RESID 53 (A): H 8.902 8.902 8.738 0.164 RESID 54 (G): N 107.440 107.440 106.027 1.413 RESID 54 (G): C 176.292 176.292 176.209 0.083 RESID 54 (G): CA 47.128 47.128 47.106 0.022 RESID 54 (G): H 9.226 9.226 8.692 0.534 RESID 55 (D): N 124.089 124.089 122.035 2.054 RESID 55 (D): HA 4.554 4.554 4.761 -0.207 RESID 55 (D): C 179.131 179.131 178.122 1.009 RESID 55 (D): CA 57.971 57.971 57.286 0.685 RESID 55 (D): CB 39.803 39.803 41.032 -1.229 RESID 55 (D): H 8.673 8.673 7.892 0.781 RESID 56 (E): N 121.669 121.669 118.085 3.584 RESID 56 (E): HA 4.173 4.173 4.213 -0.040 RESID 56 (E): C 178.660 178.660 179.135 -0.475 RESID 56 (E): CA 59.685 59.685 58.977 0.708 RESID 56 (E): CB 29.569 29.569 29.553 0.016 RESID 56 (E): H 8.282 8.282 8.067 0.215 RESID 57 (F): N 122.187 122.187 119.768 2.419 RESID 57 (F): HA 4.058 4.058 4.573 -0.515 RESID 57 (F): C 176.939 176.939 176.629 0.310 RESID 57 (F): CA 62.544 62.544 59.600 2.944 RESID 57 (F): CB 40.424 40.424 39.732 0.692 RESID 57 (F): H 8.700 8.700 7.886 0.814 RESID 58 (E): N 118.258 118.258 121.000 -2.742 RESID 58 (E): HA 3.790 3.790 4.157 -0.367 RESID 58 (E): C 177.688 177.688 178.806 -1.118 RESID 58 (E): CA 59.740 59.740 59.522 0.218 RESID 58 (E): CB 30.006 30.006 29.986 0.020 RESID 58 (E): H 8.695 8.695 8.014 0.681 RESID 59 (L): N 118.684 118.684 116.480 2.204 RESID 59 (L): HA 4.035 4.035 4.152 -0.117 RESID 59 (L): C 179.379 179.379 178.792 0.587 RESID 59 (L): CA 58.034 58.034 57.790 0.244 RESID 59 (L): CB 42.266 42.266 40.557 1.709 RESID 59 (L): H 7.941 7.941 7.759 0.182 RESID 60 (R): N 117.228 117.228 119.542 -2.314 RESID 60 (R): HA 3.774 3.774 4.038 -0.264 RESID 60 (R): CA 58.716 58.716 58.996 -0.280 RESID 60 (R): CB 30.428 30.428 30.361 0.067 RESID 60 (R): H 7.587 7.587 7.657 -0.070 RESID 64 (A): N 121.699 121.699 122.686 -0.987 RESID 64 (A): HA 4.379 4.379 4.076 0.303 RESID 64 (A): CA 53.756 53.756 53.773 -0.017 RESID 64 (A): CB 19.538 19.538 18.495 1.043 RESID 64 (A): H 8.076 8.076 7.481 0.595 RESID 65 (F): N 115.362 115.362 115.470 -0.108 RESID 65 (F): C 176.282 176.282 176.940 -0.658 RESID 65 (F): CB 39.029 39.029 38.394 0.635 RESID 65 (F): H 8.191 8.191 7.580 0.611 RESID 66 (S): N 115.192 115.192 113.377 1.815 RESID 66 (S): HA 4.331 4.331 4.482 -0.151 RESID 66 (S): C 175.456 175.456 175.020 0.436 RESID 66 (S): CA 60.574 60.574 59.364 1.210 RESID 66 (S): CB 63.361 63.361 64.045 -0.684 RESID 66 (S): H 7.835 7.835 7.476 0.359 RESID 67 (D): N 124.040 124.040 122.850 1.190 RESID 67 (D): HA 4.658 4.658 4.506 0.152 RESID 67 (D): C 177.566 177.566 178.348 -0.782 RESID 67 (D): CA 55.296 55.296 56.488 -1.192 RESID 67 (D): CB 40.578 40.578 41.257 -0.679 RESID 67 (D): H 8.483 8.483 7.889 0.594 RESID 68 (L): N 122.447 122.447 118.090 4.357 RESID 68 (L): HA 4.033 4.033 4.236 -0.203 RESID 68 (L): C 179.266 179.266 178.474 0.792 RESID 68 (L): CA 58.413 58.413 56.693 1.720 RESID 68 (L): CB 43.054 43.054 40.424 2.630 RESID 68 (L): H 9.025 9.025 8.439 0.586 RESID 69 (T): N 110.572 110.572 111.817 -1.245 RESID 69 (T): HA 3.824 3.824 3.914 -0.090 RESID 69 (T): C 178.068 178.068 176.374 1.694 RESID 69 (T): CA 66.646 66.646 65.793 0.853 RESID 69 (T): CB 68.124 68.124 67.469 0.655 RESID 69 (T): H 9.007 9.007 8.131 0.876 RESID 70 (S): N 117.644 117.644 118.739 -1.095 RESID 70 (S): HA 4.345 4.345 4.056 0.289 RESID 70 (S): C 178.468 178.468 177.123 1.345 RESID 70 (S): CA 61.140 61.140 61.495 -0.355 RESID 70 (S): CB 62.779 62.779 62.756 0.023 RESID 70 (S): H 7.771 7.771 7.927 -0.156 RESID 71 (Q): N 119.347 119.347 120.201 -0.854 RESID 71 (Q): HA 4.030 4.030 4.097 -0.067 RESID 71 (Q): C 177.013 177.013 177.805 -0.792 RESID 71 (Q): CA 58.318 58.318 58.151 0.167 RESID 71 (Q): H 7.937 7.937 8.307 -0.370 RESID 72 (L): N 115.012 115.012 115.067 -0.055 RESID 72 (L): HA 4.327 4.327 4.350 -0.023 RESID 72 (L): CA 54.491 54.491 55.580 -1.089 RESID 72 (L): CB 42.493 42.493 42.476 0.017 RESID 72 (L): H 7.715 7.715 7.483 0.232 RESID 73 (H): N 118.079 118.079 116.464 1.615 RESID 73 (H): HA 4.337 4.337 4.196 0.141 RESID 73 (H): C 174.826 174.826 174.057 0.769 RESID 73 (H): CA 56.188 56.188 56.361 -0.173 RESID 73 (H): CB 27.203 27.203 28.039 -0.836 RESID 73 (H): H 7.586 7.586 7.907 -0.321 RESID 74 (I): N 118.488 118.488 119.983 -1.495 RESID 74 (I): HA 3.878 3.878 3.936 -0.058 RESID 74 (I): C 175.446 175.446 175.403 0.043 RESID 74 (I): CA 62.196 62.196 62.374 -0.178 RESID 74 (I): CB 37.714 37.714 35.530 2.184 RESID 74 (I): H 8.404 8.404 7.613 0.791 RESID 75 (T): N 115.051 115.051 122.927 -7.876 RESID 75 (T): HA 4.981 4.981 4.848 0.133 RESID 75 (T): CA 59.156 59.156 58.666 0.490 RESID 75 (T): CB 71.031 71.031 70.364 0.667 RESID 75 (T): H 7.299 7.299 7.784 -0.485 RESID 76 (P): HA 4.377 4.377 4.187 0.190 RESID 76 (P): CA 67.039 67.039 63.339 3.700 RESID 76 (P): CB 31.560 31.560 32.065 -0.505 RESID 77 (G): C 175.290 175.290 176.013 -0.723 RESID 77 (G): CA 46.132 46.132 47.624 -1.492 RESID 78 (T): N 108.623 108.623 114.146 -5.523 RESID 78 (T): HA 4.875 4.875 4.020 0.855 RESID 78 (T): C 175.811 175.811 175.761 0.050 RESID 78 (T): CA 61.607 61.607 63.446 -1.839 RESID 78 (T): CB 69.835 69.835 67.704 2.131 RESID 78 (T): H 7.625 7.625 8.055 -0.430 RESID 79 (A): N 125.564 125.564 125.535 0.029 RESID 79 (A): HA 4.121 4.121 4.290 -0.169 RESID 79 (A): C 177.751 177.751 178.150 -0.399 RESID 79 (A): CA 56.441 56.441 53.842 2.599 RESID 79 (A): CB 20.440 20.440 18.049 2.391 RESID 79 (A): H 7.846 7.846 7.873 -0.027 RESID 80 (Y): N 117.955 117.955 116.248 1.707 RESID 80 (Y): HA 2.830 2.830 4.406 -1.576 RESID 80 (Y): C 176.599 176.599 177.287 -0.688 RESID 80 (Y): CA 61.652 61.652 59.984 1.667 RESID 80 (Y): CB 37.164 37.164 37.314 -0.150 RESID 80 (Y): H 8.873 8.873 8.305 0.568 RESID 81 (Q): N 117.800 117.800 118.587 -0.787 RESID 81 (Q): HA 3.835 3.835 3.796 0.039 RESID 81 (Q): C 179.282 179.282 178.168 1.114 RESID 81 (Q): CA 59.293 59.293 57.944 1.349 RESID 81 (Q): CB 28.164 28.164 28.632 -0.468 RESID 81 (Q): H 8.079 8.079 7.237 0.842 RESID 82 (S): N 115.757 115.757 117.160 -1.403 RESID 82 (S): HA 4.281 4.281 4.196 0.085 RESID 82 (S): C 174.492 174.492 176.261 -1.769 RESID 82 (S): CA 62.989 62.989 61.535 1.454 RESID 82 (S): CB 63.270 63.270 63.399 -0.129 RESID 82 (S): H 7.853 7.853 7.439 0.414 RESID 83 (F): N 122.569 122.569 122.177 0.392 RESID 83 (F): HA 3.929 3.929 4.483 -0.554 RESID 83 (F): C 175.544 175.544 176.843 -1.299 RESID 83 (F): CA 62.815 62.815 59.662 3.153 RESID 83 (F): CB 39.957 39.957 39.180 0.777 RESID 83 (F): H 8.462 8.462 8.519 -0.057 RESID 84 (E): N 117.917 117.917 120.747 -2.830 RESID 84 (E): HA 3.473 3.473 3.541 -0.068 RESID 84 (E): C 177.756 177.756 178.400 -0.644 RESID 84 (E): CA 59.323 59.323 59.703 -0.380 RESID 84 (E): CB 30.036 30.036 29.107 0.929 RESID 84 (E): H 8.582 8.582 7.696 0.886 RESID 85 (Q): N 116.900 116.900 117.678 -0.778 RESID 85 (Q): HA 3.862 3.862 3.883 -0.021 RESID 85 (Q): C 179.119 179.119 178.554 0.565 RESID 85 (Q): CA 59.109 59.109 58.626 0.484 RESID 85 (Q): CB 28.635 28.635 28.655 -0.020 RESID 85 (Q): H 7.818 7.818 7.600 0.218 RESID 86 (V): N 118.352 118.352 118.172 0.180 RESID 86 (V): HA 3.218 3.218 3.802 -0.584 RESID 86 (V): C 177.648 177.648 177.109 0.539 RESID 86 (V): CA 66.665 66.665 64.838 1.827 RESID 86 (V): CB 31.716 31.716 31.924 -0.208 RESID 86 (V): H 7.657 7.657 7.212 0.445 RESID 87 (V): N 116.931 116.931 120.315 -3.384 RESID 87 (V): HA 3.153 3.153 3.458 -0.305 RESID 87 (V): C 176.859 176.859 177.015 -0.156 RESID 87 (V): CA 66.671 66.671 65.028 1.643 RESID 87 (V): CB 31.137 31.137 30.591 0.546 RESID 87 (V): H 7.916 7.916 7.818 0.098 RESID 88 (N): N 116.208 116.208 117.495 -1.287 RESID 88 (N): HA 4.319 4.319 4.375 -0.056 RESID 88 (N): C 178.461 178.461 177.546 0.915 RESID 88 (N): CA 55.193 55.193 56.762 -1.569 RESID 88 (N): CB 37.556 37.556 38.489 -0.933 RESID 88 (N): H 8.230 8.230 8.224 0.006 RESID 89 (E): N 118.588 118.588 120.079 -1.491 RESID 89 (E): HA 4.026 4.026 4.120 -0.094 RESID 89 (E): C 177.343 177.343 178.928 -1.585 RESID 89 (E): CA 58.465 58.465 58.234 0.231 RESID 89 (E): CB 29.973 29.973 29.177 0.796 RESID 89 (E): H 7.160 7.160 7.551 -0.391 RESID 90 (L): N 123.828 123.828 118.607 5.221 RESID 90 (L): HA 3.659 3.659 3.926 -0.267 RESID 90 (L): C 175.771 175.771 177.391 -1.620 RESID 90 (L): CA 57.819 57.819 57.090 0.729 RESID 90 (L): CB 42.350 42.350 41.648 0.702 RESID 90 (L): H 8.101 8.101 7.691 0.410 RESID 91 (F): N 108.652 108.652 116.922 -8.270 RESID 91 (F): HA 5.145 5.145 4.218 0.927 RESID 91 (F): C 177.362 177.362 176.145 1.217 RESID 91 (F): CA 56.742 56.742 59.452 -2.710 RESID 91 (F): CB 38.619 38.619 41.039 -2.420 RESID 91 (F): H 6.874 6.874 7.334 -0.460 RESID 92 (R): N 123.523 123.523 119.293 4.230 RESID 92 (R): HA 3.890 3.890 4.017 -0.127 RESID 92 (R): C 177.644 177.644 177.334 0.310 RESID 92 (R): CA 60.208 60.208 58.151 2.057 RESID 92 (R): CB 29.894 29.894 30.273 -0.380 RESID 92 (R): H 7.316 7.316 7.362 -0.046 RESID 93 (D): N 113.434 113.434 120.138 -6.704 RESID 93 (D): HA 4.785 4.785 4.618 0.167 RESID 93 (D): C 175.715 175.715 174.911 0.804 RESID 93 (D): CA 52.755 52.755 53.684 -0.929 RESID 93 (D): CB 40.286 40.286 41.297 -1.011 RESID 93 (D): H 8.421 8.421 8.002 0.419 RESID 94 (G): N 107.775 107.775 106.865 0.910 RESID 94 (G): C 170.498 170.498 173.198 -2.700 RESID 94 (G): CA 44.900 44.900 44.500 0.400 RESID 94 (G): H 7.223 7.223 7.180 0.043 RESID 95 (V): N 116.918 116.918 122.605 -5.687 RESID 95 (V): HA 3.629 3.629 3.806 -0.177 RESID 95 (V): C 174.179 174.179 174.961 -0.782 RESID 95 (V): CA 61.713 61.713 62.965 -1.252 RESID 95 (V): CB 34.267 34.267 30.148 4.119 RESID 95 (V): H 7.787 7.787 7.587 0.200 RESID 96 (N): N 115.062 115.062 125.231 -10.169 RESID 96 (N): HA 3.972 3.972 4.854 -0.882 RESID 96 (N): C 174.675 174.675 176.447 -1.772 RESID 96 (N): CA 52.336 52.336 51.505 0.830 RESID 96 (N): CB 39.769 39.769 40.377 -0.608 RESID 96 (N): H 6.260 6.260 7.620 -1.360 RESID 97 (W): N 118.322 118.322 121.448 -3.126 RESID 97 (W): HA 3.820 3.820 4.551 -0.731 RESID 97 (W): C 178.521 178.521 178.687 -0.166 RESID 97 (W): CA 60.648 60.648 60.116 0.532 RESID 97 (W): CB 31.880 31.880 29.620 2.260 RESID 97 (W): H 8.209 8.209 8.622 -0.413 RESID 98 (G): N 107.029 107.029 105.624 1.405 RESID 98 (G): C 176.745 176.745 175.368 1.377 RESID 98 (G): CA 47.736 47.736 46.302 1.434 RESID 98 (G): H 8.659 8.659 8.535 0.124 RESID 99 (R): N 120.209 120.209 122.021 -1.812 RESID 99 (R): HA 3.772 3.772 4.095 -0.323 RESID 99 (R): C 177.862 177.862 178.090 -0.228 RESID 99 (R): CA 60.009 60.009 58.097 1.912 RESID 99 (R): CB 31.624 31.624 29.559 2.065 RESID 99 (R): H 8.456 8.456 8.052 0.404 RESID 100 (I): N 120.631 120.631 119.504 1.127 RESID 100 (I): HA 3.957 3.957 4.003 -0.046 RESID 100 (I): C 177.971 177.971 177.919 0.052 RESID 100 (I): CA 67.558 67.558 65.069 2.489 RESID 100 (I): CB 37.609 37.609 38.084 -0.475 RESID 100 (I): H 7.877 7.877 7.544 0.333 RESID 101 (V): N 122.801 122.801 118.455 4.346 RESID 101 (V): HA 3.428 3.428 3.636 -0.208 RESID 101 (V): C 178.379 178.379 177.080 1.299 RESID 101 (V): CA 68.274 68.274 65.920 2.354 RESID 101 (V): CB 31.354 31.354 30.781 0.573 RESID 101 (V): H 8.473 8.473 7.528 0.945 RESID 102 (A): N 123.570 123.570 123.921 -0.351 RESID 102 (A): HA 2.861 2.861 3.640 -0.779 RESID 102 (A): C 177.551 177.551 179.128 -1.577 RESID 102 (A): CA 55.180 55.180 55.129 0.051 RESID 102 (A): CB 19.385 19.385 17.279 2.106 RESID 102 (A): H 8.161 8.161 7.261 0.900 RESID 103 (F): N 119.592 119.592 119.185 0.407 RESID 103 (F): HA 3.928 3.928 4.545 -0.617 RESID 103 (F): C 176.397 176.397 176.237 0.160 RESID 103 (F): CA 61.015 61.015 60.994 0.021 RESID 103 (F): CB 39.026 39.026 38.922 0.104 RESID 103 (F): H 8.214 8.214 7.702 0.512 RESID 104 (F): N 119.761 119.761 115.801 3.960 RESID 104 (F): HA 3.392 3.392 3.628 -0.236 RESID 104 (F): C 177.642 177.642 177.596 0.046 RESID 104 (F): CA 63.021 63.021 60.830 2.191 RESID 104 (F): CB 37.279 37.279 38.021 -0.742 RESID 104 (F): H 8.273 8.273 7.683 0.590 RESID 105 (S): N 114.438 114.438 116.313 -1.875 RESID 105 (S): HA 4.451 4.451 4.344 0.107 RESID 105 (S): C 177.361 177.361 176.607 0.754 RESID 105 (S): CA 63.513 63.513 62.383 1.131 RESID 105 (S): CB 63.541 63.541 63.539 0.002 RESID 105 (S): H 8.561 8.561 8.196 0.365 RESID 106 (F): N 123.952 123.952 118.729 5.223 RESID 106 (F): HA 4.243 4.243 4.547 -0.304 RESID 106 (F): C 175.910 175.910 177.432 -1.522 RESID 106 (F): CA 60.766 60.766 58.852 1.914 RESID 106 (F): CB 39.252 39.252 38.648 0.604 RESID 106 (F): H 9.080 9.080 8.868 0.212 RESID 107 (G): N 106.596 106.596 108.912 -2.316 RESID 107 (G): C 176.343 176.343 175.658 0.685 RESID 107 (G): CA 48.122 48.122 46.053 2.069 RESID 107 (G): H 8.066 8.066 7.275 0.791 RESID 108 (G): N 107.141 107.141 108.965 -1.824 RESID 108 (G): C 174.278 174.278 175.547 -1.269 RESID 108 (G): CA 47.982 47.982 46.418 1.564 RESID 108 (G): H 8.920 8.920 8.318 0.602 RESID 109 (A): N 124.542 124.542 123.631 0.911 RESID 109 (A): HA 4.177 4.177 4.016 0.161 RESID 109 (A): C 180.616 180.616 178.613 2.003 RESID 109 (A): CA 55.013 55.013 54.220 0.793 RESID 109 (A): CB 18.530 18.530 18.057 0.473 RESID 109 (A): H 8.203 8.203 7.737 0.466 RESID 110 (L): N 118.736 118.736 120.543 -1.807 RESID 110 (L): HA 3.827 3.827 4.090 -0.263 RESID 110 (L): C 179.522 179.522 178.390 1.132 RESID 110 (L): CA 57.497 57.497 57.672 -0.175 RESID 110 (L): CB 42.141 42.141 40.659 1.482 RESID 110 (L): H 8.374 8.374 7.848 0.526 RESID 111 (C): N 119.289 119.289 118.306 0.983 RESID 111 (C): HA 3.768 3.768 3.915 -0.147 RESID 111 (C): C 175.619 175.619 176.893 -1.274 RESID 111 (C): CA 64.636 64.636 63.656 0.980 RESID 111 (C): CB 26.766 26.766 27.000 -0.234 RESID 111 (C): H 8.229 8.229 7.886 0.343 RESID 112 (V): N 118.073 118.073 119.835 -1.762 RESID 112 (V): HA 3.404 3.404 3.556 -0.152 RESID 112 (V): C 177.553 177.553 178.170 -0.617 RESID 112 (V): CA 67.345 67.345 66.977 0.368 RESID 112 (V): CB 32.017 32.017 31.762 0.255 RESID 112 (V): H 7.997 7.997 7.391 0.606 RESID 113 (E): N 119.385 119.385 119.124 0.261 RESID 113 (E): HA 4.131 4.131 4.070 0.061 RESID 113 (E): C 178.344 178.344 179.102 -0.758 RESID 113 (E): CA 59.523 59.523 58.486 1.037 RESID 113 (E): CB 29.702 29.702 28.715 0.987 RESID 113 (E): H 8.224 8.224 8.294 -0.070 RESID 114 (S): N 113.849 113.849 115.387 -1.538 RESID 114 (S): HA 3.837 3.837 4.242 -0.405 RESID 114 (S): C 175.558 175.558 175.966 -0.408 RESID 114 (S): CA 63.694 63.694 61.784 1.910 RESID 114 (S): CB 62.035 62.035 63.013 -0.978 RESID 114 (S): H 7.843 7.843 7.652 0.191 RESID 115 (V): N 121.112 121.112 122.622 -1.510 RESID 115 (V): HA 3.165 3.165 3.404 -0.239 RESID 115 (V): C 175.578 175.578 177.932 -2.354 RESID 115 (V): CA 66.823 66.823 65.570 1.253 RESID 115 (V): CB 31.518 31.518 30.629 0.889 RESID 115 (V): H 7.258 7.258 7.576 -0.318 RESID 116 (D): N 122.079 122.079 122.661 -0.582 RESID 116 (D): HA 4.394 4.394 4.295 0.099 RESID 116 (D): C 177.940 177.940 177.098 0.842 RESID 116 (D): CA 57.524 57.524 57.019 0.505 RESID 116 (D): CB 41.438 41.438 40.912 0.526 RESID 116 (D): H 8.130 8.130 8.326 -0.196 RESID 117 (K): N 115.679 115.679 117.552 -1.873 RESID 117 (K): HA 4.457 4.457 4.273 0.184 RESID 117 (K): C 175.154 175.154 175.362 -0.208 RESID 117 (K): CA 55.119 55.119 55.695 -0.576 RESID 117 (K): CB 31.742 31.742 31.098 0.644 RESID 117 (K): H 7.784 7.784 7.880 -0.096 RESID 118 (E): N 113.466 113.466 114.647 -1.181 RESID 118 (E): HA 4.017 4.017 3.847 0.170 RESID 118 (E): C 176.099 176.099 175.696 0.403 RESID 118 (E): CA 58.048 58.048 57.474 0.574 RESID 118 (E): CB 26.576 26.576 27.020 -0.444 RESID 118 (E): H 7.853 7.853 7.970 -0.117 RESID 119 (M): N 119.276 119.276 117.043 2.233 RESID 119 (M): HA 4.835 4.835 4.647 0.188 RESID 119 (M): C 176.788 176.788 176.522 0.266 RESID 119 (M): CA 53.897 53.897 54.342 -0.445 RESID 119 (M): CB 33.223 33.223 32.846 0.376 RESID 119 (M): H 8.730 8.730 8.304 0.426 RESID 120 (Q): N 119.394 119.394 119.640 -0.246 RESID 120 (Q): HA 3.458 3.458 3.759 -0.301 RESID 120 (Q): C 177.221 177.221 177.230 -0.009 RESID 120 (Q): CA 60.119 60.119 58.588 1.531 RESID 120 (Q): CB 27.740 27.740 27.211 0.529 RESID 120 (Q): H 8.922 8.922 8.281 0.641 RESID 121 (V): N 118.291 118.291 115.493 2.798 RESID 121 (V): HA 4.065 4.065 3.902 0.163 RESID 121 (V): C 177.440 177.440 177.086 0.354 RESID 121 (V): CA 63.567 63.567 63.955 -0.388 RESID 121 (V): CB 31.508 31.508 31.231 0.277 RESID 121 (V): H 7.959 7.959 7.572 0.387 RESID 122 (L): N 116.050 116.050 120.298 -4.248 RESID 122 (L): HA 3.890 3.890 4.175 -0.285 RESID 122 (L): C 177.909 177.909 178.959 -1.050 RESID 122 (L): CA 55.921 55.921 57.002 -1.081 RESID 122 (L): CB 41.909 41.909 39.965 1.944 RESID 122 (L): H 8.003 8.003 8.223 -0.220 RESID 123 (V): N 119.994 119.994 119.564 0.430 RESID 123 (V): HA 3.343 3.343 3.567 -0.224 RESID 123 (V): C 176.881 176.881 177.995 -1.114 RESID 123 (V): CA 68.195 68.195 67.464 0.731 RESID 123 (V): CB 31.126 31.126 30.952 0.174 RESID 123 (V): H 7.433 7.433 7.993 -0.560 RESID 124 (S): N 110.534 110.534 113.981 -3.447 RESID 124 (S): HA 3.924 3.924 4.325 -0.401 RESID 124 (S): C 177.355 177.355 176.934 0.421 RESID 124 (S): CA 61.195 61.195 61.718 -0.523 RESID 124 (S): CB 62.466 62.466 62.842 -0.376 RESID 124 (S): H 8.579 8.579 7.945 0.634 RESID 125 (R): N 121.901 121.901 123.045 -1.144 RESID 125 (R): HA 3.604 3.604 4.090 -0.486 RESID 125 (R): C 175.053 175.053 178.814 -3.761 RESID 125 (R): CA 58.541 58.541 59.316 -0.775 RESID 125 (R): CB 29.283 29.283 30.279 -0.995 RESID 125 (R): H 6.537 6.537 7.234 -0.697 RESID 126 (I): N 118.185 118.185 120.056 -1.871 RESID 126 (I): HA 2.754 2.754 3.547 -0.793 RESID 126 (I): C 177.944 177.944 177.752 0.192 RESID 126 (I): CA 65.013 65.013 65.641 -0.628 RESID 126 (I): CB 38.037 38.037 37.446 0.591 RESID 126 (I): H 8.138 8.138 8.682 -0.544 RESID 127 (A): N 118.582 118.582 121.412 -2.830 RESID 127 (A): HA 3.847 3.847 3.885 -0.038 RESID 127 (A): C 179.165 179.165 179.250 -0.085 RESID 127 (A): CA 55.139 55.139 54.892 0.247 RESID 127 (A): CB 18.756 18.756 18.050 0.706 RESID 127 (A): H 7.372 7.372 7.704 -0.332 RESID 128 (A): N 120.589 120.589 122.448 -1.859 RESID 128 (A): HA 4.181 4.181 3.954 0.227 RESID 128 (A): C 180.820 180.820 179.314 1.506 RESID 128 (A): CA 55.222 55.222 55.124 0.098 RESID 128 (A): CB 17.855 17.855 18.203 -0.348 RESID 128 (A): H 7.119 7.119 7.676 -0.557 RESID 129 (W): N 121.711 121.711 118.701 3.010 RESID 129 (W): HA 4.743 4.743 4.288 0.455 RESID 129 (W): C 181.445 181.445 179.081 2.364 RESID 129 (W): CA 57.997 57.997 60.852 -2.854 RESID 129 (W): CB 28.592 28.592 29.128 -0.536 RESID 129 (W): H 8.934 8.934 8.328 0.606 RESID 130 (M): N 117.930 117.930 118.851 -0.921 RESID 130 (M): HA 4.382 4.382 4.281 0.101 RESID 130 (M): C 177.758 177.758 178.520 -0.762 RESID 130 (M): CA 60.286 60.286 59.706 0.580 RESID 130 (M): CB 35.403 35.403 32.048 3.355 RESID 130 (M): H 9.051 9.051 8.700 0.351 RESID 131 (A): N 121.765 121.765 120.948 0.817 RESID 131 (A): HA 4.042 4.042 4.133 -0.091 RESID 131 (A): C 179.025 179.025 179.674 -0.649 RESID 131 (A): CA 56.362 56.362 55.159 1.203 RESID 131 (A): CB 17.704 17.704 18.202 -0.498 RESID 131 (A): H 8.563 8.563 7.952 0.611 RESID 132 (T): N 115.132 115.132 117.218 -2.086 RESID 132 (T): HA 4.081 4.081 4.009 0.072 RESID 132 (T): C 176.164 176.164 176.105 0.059 RESID 132 (T): CA 67.292 67.292 67.943 -0.651 RESID 132 (T): CB 69.246 69.246 68.753 0.493 RESID 132 (T): H 8.756 8.756 8.533 0.223 RESID 133 (Y): N 122.937 122.937 123.547 -0.610 RESID 133 (Y): HA 4.181 4.181 4.130 0.051 RESID 133 (Y): C 179.166 179.166 177.417 1.749 RESID 133 (Y): CA 63.809 63.809 62.141 1.668 RESID 133 (Y): CB 39.222 39.222 38.396 0.826 RESID 133 (Y): H 8.286 8.286 8.649 -0.363 RESID 134 (L): N 119.448 119.448 120.162 -0.714 RESID 134 (L): HA 3.861 3.861 3.853 0.008 RESID 134 (L): C 177.704 177.704 178.733 -1.029 RESID 134 (L): CA 59.294 59.294 58.238 1.056 RESID 134 (L): CB 42.794 42.794 42.050 0.744 RESID 134 (L): H 8.719 8.719 8.361 0.358 RESID 135 (N): N 116.570 116.570 117.095 -0.525 RESID 135 (N): HA 4.351 4.351 4.495 -0.144 RESID 135 (N): C 176.527 176.527 176.810 -0.283 RESID 135 (N): CA 56.669 56.669 56.841 -0.172 RESID 135 (N): CB 39.248 39.248 38.519 0.729 RESID 135 (N): H 8.496 8.496 8.647 -0.151 RESID 136 (D): N 115.542 115.542 118.336 -2.794 RESID 136 (D): HA 4.359 4.359 4.568 -0.209 RESID 136 (D): C 177.386 177.386 177.581 -0.195 RESID 136 (D): CA 56.382 56.382 56.695 -0.313 RESID 136 (D): CB 40.841 40.841 41.727 -0.886 RESID 136 (D): H 8.573 8.573 8.254 0.319 RESID 137 (H): N 113.432 113.432 117.416 -3.984 RESID 137 (H): HA 4.582 4.582 4.254 0.328 RESID 137 (H): C 175.878 175.878 176.865 -0.987 RESID 137 (H): CA 56.628 56.628 58.736 -2.108 RESID 137 (H): CB 30.913 30.913 29.944 0.969 RESID 137 (H): H 7.957 7.957 8.050 -0.093 RESID 138 (L): N 117.772 117.772 120.129 -2.357 RESID 138 (L): HA 4.454 4.454 4.394 0.060 RESID 138 (L): C 177.099 177.099 178.578 -1.479 RESID 138 (L): CA 55.938 55.938 56.861 -0.923 RESID 138 (L): CB 43.158 43.158 42.031 1.127 RESID 138 (L): H 7.235 7.235 7.399 -0.164 RESID 139 (E): N 121.781 121.781 120.176 1.605 RESID 139 (E): HA 4.278 4.278 3.984 0.294 RESID 139 (E): CA 60.970 60.970 62.213 -1.243 RESID 139 (E): CB 27.733 27.733 28.135 -0.402 RESID 139 (E): H 8.691 8.691 8.757 -0.066 RESID 140 (P): HA 4.213 4.213 4.164 0.049 RESID 140 (P): C 179.202 179.202 178.534 0.668 RESID 140 (P): CA 66.515 66.515 66.028 0.488 RESID 140 (P): CB 30.826 30.826 31.263 -0.437 RESID 141 (W): N 117.988 117.988 118.872 -0.884 RESID 141 (W): HA 3.845 3.845 4.281 -0.436 RESID 141 (W): C 179.330 179.330 178.459 0.871 RESID 141 (W): CA 62.305 62.305 59.980 2.325 RESID 141 (W): CB 28.901 28.901 29.398 -0.497 RESID 141 (W): H 7.126 7.126 7.508 -0.382 RESID 142 (I): N 122.780 122.780 118.925 3.855 RESID 142 (I): HA 2.866 2.866 3.375 -0.509 RESID 142 (I): C 179.071 179.071 178.871 0.200 RESID 142 (I): CA 66.268 66.268 65.506 0.762 RESID 142 (I): CB 38.412 38.412 37.649 0.763 RESID 142 (I): H 8.451 8.451 8.704 -0.253 RESID 143 (Q): N 116.654 116.654 117.968 -1.314 RESID 143 (Q): HA 3.921 3.921 3.948 -0.027 RESID 143 (Q): C 179.269 179.269 178.381 0.888 RESID 143 (Q): CA 58.567 58.567 58.086 0.481 RESID 143 (Q): CB 28.166 28.166 27.753 0.412 RESID 143 (Q): H 8.579 8.579 8.209 0.370 RESID 144 (E): N 119.086 119.086 117.330 1.756 RESID 144 (E): HA 4.118 4.118 4.029 0.089 RESID 144 (E): C 176.687 176.687 177.908 -1.221 RESID 144 (E): CA 57.752 57.752 57.927 -0.175 RESID 144 (E): CB 30.029 30.029 29.055 0.974 RESID 144 (E): H 7.515 7.515 7.707 -0.192 RESID 145 (N): N 117.324 117.324 114.366 2.958 RESID 145 (N): HA 4.480 4.480 4.673 -0.193 RESID 145 (N): C 173.814 173.814 175.654 -1.840 RESID 145 (N): CA 53.672 53.672 53.526 0.146 RESID 145 (N): CB 38.365 38.365 39.672 -1.307 RESID 145 (N): H 7.157 7.157 7.874 -0.717 RESID 146 (G): N 105.257 105.257 106.010 -0.753 RESID 146 (G): C 176.096 176.096 173.628 2.468 RESID 146 (G): CA 45.781 45.781 45.005 0.775 RESID 146 (G): H 7.477 7.477 7.900 -0.423 RESID 147 (G): N 108.817 108.817 107.878 0.939 RESID 147 (G): C 173.415 173.415 174.469 -1.054 RESID 147 (G): CA 44.737 44.737 44.546 0.191 RESID 147 (G): H 8.591 8.591 7.981 0.610 RESID 148 (W): N 118.448 118.448 121.504 -3.056 RESID 148 (W): HA 4.475 4.475 4.339 0.136 RESID 148 (W): C 178.505 178.505 177.398 1.107 RESID 148 (W): CA 60.582 60.582 60.478 0.104 RESID 148 (W): CB 29.869 29.869 29.552 0.317 RESID 148 (W): H 8.760 8.760 8.832 -0.072 RESID 149 (D): N 118.019 118.019 117.677 0.342 RESID 149 (D): HA 4.447 4.447 4.438 0.009 RESID 149 (D): C 179.704 179.704 178.146 1.558 RESID 149 (D): CA 57.923 57.923 58.125 -0.202 RESID 149 (D): CB 40.560 40.560 40.278 0.282 RESID 149 (D): H 8.884 8.884 8.848 0.036 RESID 150 (T): N 117.895 117.895 117.112 0.783 RESID 150 (T): HA 4.013 4.013 4.122 -0.109 RESID 150 (T): C 174.999 174.999 175.669 -0.670 RESID 150 (T): CA 66.716 66.716 66.288 0.428 RESID 150 (T): CB 68.405 68.405 68.698 -0.293 RESID 150 (T): H 7.629 7.629 7.405 0.224 RESID 151 (F): N 122.344 122.344 122.065 0.279 RESID 151 (F): HA 3.122 3.122 3.483 -0.361 RESID 151 (F): C 176.998 176.998 176.517 0.481 RESID 151 (F): CA 62.525 62.525 60.985 1.540 RESID 151 (F): CB 38.307 38.307 38.604 -0.297 RESID 151 (F): H 6.603 6.603 7.357 -0.754 RESID 152 (V): N 118.294 118.294 119.849 -1.555 RESID 152 (V): HA 3.101 3.101 3.467 -0.366 RESID 152 (V): C 178.490 178.490 178.394 0.096 RESID 152 (V): CA 67.028 67.028 66.368 0.660 RESID 152 (V): CB 31.872 31.872 30.792 1.080 RESID 152 (V): H 8.111 8.111 7.696 0.415 RESID 153 (E): N 121.030 121.030 118.501 2.529 RESID 153 (E): HA 3.919 3.919 4.014 -0.095 RESID 153 (E): C 178.373 178.373 178.461 -0.088 RESID 153 (E): CA 59.578 59.578 59.185 0.393 RESID 153 (E): CB 29.661 29.661 29.532 0.129 RESID 153 (E): H 7.620 7.620 7.791 -0.171 RESID 154 (L): N 116.604 116.604 116.858 -0.254 RESID 154 (L): HA 4.047 4.047 4.202 -0.155 RESID 154 (L): C 178.629 178.629 178.262 0.367 RESID 154 (L): CA 56.711 56.711 57.104 -0.393 RESID 154 (L): CB 44.812 44.812 42.765 2.047 RESID 154 (L): H 7.638 7.638 7.840 -0.202 RESID 155 (Y): N 114.594 114.594 116.289 -1.695 RESID 155 (Y): HA 4.191 4.191 4.453 -0.262 RESID 155 (Y): C 176.318 176.318 175.198 1.120 RESID 155 (Y): CA 59.639 59.639 56.666 2.973 RESID 155 (Y): CB 39.265 39.265 39.671 -0.406 RESID 155 (Y): H 8.410 8.410 7.901 0.509 RESID 156 (G): N 109.181 109.181 107.758 1.423 RESID 156 (G): C 173.651 173.651 173.501 0.150 RESID 156 (G): CA 45.568 45.568 44.527 1.041 RESID 156 (G): H 8.291 8.291 7.458 0.833 RESID 157 (N): N 118.723 118.723 118.778 -0.055 RESID 157 (N): HA 4.643 4.643 4.301 0.342 RESID 157 (N): C 175.375 175.375 176.033 -0.658 RESID 157 (N): CA 53.565 53.565 54.474 -0.909 RESID 157 (N): CB 38.873 38.873 38.447 0.426 RESID 157 (N): H 8.696 8.696 8.631 0.065 RESID 158 (N): N 119.472 119.472 125.597 -6.125 RESID 158 (N): HA 4.646 4.646 4.489 0.157 RESID 158 (N): C 178.083 178.083 176.834 1.249 RESID 158 (N): CA 53.748 53.748 55.553 -1.805 RESID 158 (N): CB 39.095 39.095 38.556 0.539 RESID 158 (N): H 8.624 8.624 8.731 -0.107 RESID 159 (A): N 123.431 123.431 122.725 0.706 RESID 159 (A): HA 4.169 4.169 4.069 0.100 RESID 159 (A): C 175.014 175.014 178.084 -3.070 RESID 159 (A): CA 53.813 53.813 54.745 -0.932 RESID 159 (A): CB 19.155 19.155 18.522 0.633 RESID 159 (A): H 8.122 8.122 7.994 0.128 RESID 160 (A): N 121.756 121.756 119.394 2.362 RESID 160 (A): HA 4.244 4.244 4.348 -0.104 RESID 160 (A): C 177.689 177.689 179.165 -1.476 RESID 160 (A): CA 53.292 53.292 52.982 0.310 RESID 160 (A): CB 18.921 18.921 19.370 -0.449 RESID 160 (A): H 8.267 8.267 7.746 0.521 RESID 161 (A): N 122.470 122.470 122.638 -0.168 RESID 161 (A): HA 4.182 4.182 3.876 0.306 RESID 161 (A): C 178.467 178.467 179.378 -0.911 RESID 161 (A): CA 53.662 53.662 55.283 -1.621 RESID 161 (A): CB 19.216 19.216 18.516 0.700 RESID 161 (A): H 8.016 8.016 8.497 -0.481 RESID 162 (E): N 118.796 118.796 116.403 2.393 RESID 162 (E): HA 4.175 4.175 3.957 0.218 RESID 162 (E): C 177.015 177.015 178.702 -1.687 RESID 162 (E): CA 57.700 57.700 58.375 -0.675 RESID 162 (E): CB 29.955 29.955 29.340 0.615 RESID 162 (E): H 8.317 8.317 8.429 -0.112 RESID 163 (S): N 115.527 115.527 115.202 0.325 RESID 163 (S): HA 4.379 4.379 4.212 0.167 RESID 163 (S): C 174.861 174.861 176.271 -1.410 RESID 163 (S): CA 59.413 59.413 61.303 -1.890 RESID 163 (S): CB 63.569 63.569 63.109 0.460 RESID 163 (S): H 8.153 8.153 7.450 0.703 RESID 164 (R): N 122.191 122.191 120.624 1.567 RESID 164 (R): HA 4.324 4.324 4.131 0.193 RESID 164 (R): CA 56.755 56.755 57.921 -1.166 RESID 164 (R): CB 30.636 30.636 29.875 0.761 RESID 164 (R): H 8.052 8.052 7.580 0.472 RESID 165 (K): N 121.375 121.375 120.475 0.900 RESID 165 (K): HA 4.254 4.254 3.327 0.927 RESID 165 (K): CA 57.334 57.334 59.021 -1.687 RESID 165 (K): CB 32.996 32.996 32.025 0.971 RESID 165 (K): H 8.153 8.153 7.836 0.317 RESID 166 (G): N 109.574 109.574 104.087 5.487 RESID 166 (G): C 176.210 176.210 176.878 -0.668 RESID 166 (G): CA 45.768 45.768 45.933 -0.165 RESID 166 (G): H 8.467 8.467 7.459 1.008 RESID 167 (Q): N 119.816 119.816 120.580 -0.764 RESID 167 (Q): HA 4.315 4.315 4.160 0.155 RESID 167 (Q): CA 56.242 56.242 58.370 -2.128 RESID 167 (Q): CB 29.532 29.532 28.744 0.788 RESID 167 (Q): H 8.156 8.156 7.596 0.560 RESID 168 (E): N 121.814 121.814 119.242 2.572 RESID 168 (E): HA 4.221 4.221 4.312 -0.091 RESID 168 (E): CA 57.379 57.379 55.978 1.401 RESID 168 (E): CB 30.090 30.090 28.594 1.496 RESID 168 (E): H 8.551 8.551 8.212 0.339 RESID 169 (R): N 121.365 121.365 120.579 0.786 RESID 169 (R): HA 4.424 4.424 3.896 0.528 RESID 169 (R): CA 56.261 56.261 58.370 -2.109 RESID 169 (R): CB 30.948 30.948 29.465 1.482 RESID 169 (R): H 8.300 8.300 7.194 1.106 RESID 170 (L): N 123.133 123.133 117.066 6.067 RESID 170 (L): HA 4.305 4.305 4.176 0.129 RESID 170 (L): CA 55.390 55.390 56.591 -1.201 RESID 170 (L): CB 42.448 42.448 41.300 1.149 RESID 170 (L): H 8.194 8.194 7.556 0.638 N HA C CA CB H RESID 4 (S): 1.048 0.051 0.442 -1.712 0.746 -0.127 RESID 5 (N): 3.636 -0.024 -0.253 1.262 1.097 -0.009 RESID 6 (R): -0.783 -0.080 -0.602 0.777 ----- 0.488 RESID 7 (E): -1.559 0.016 0.429 -0.088 0.673 0.350 RESID 8 (L): 1.251 -0.007 -1.069 0.822 1.096 0.496 RESID 9 (V): -1.677 -0.224 2.049 1.144 1.220 0.198 RESID 10 (V): -3.290 -0.411 1.161 -0.563 0.427 0.087 RESID 11 (D): 1.685 -0.087 -0.979 1.326 2.536 -0.094 RESID 12 (F): 1.040 -0.202 0.818 1.646 0.791 0.958 RESID 13 (L): -3.081 0.085 0.662 -0.361 0.137 0.094 RESID 14 (S): -0.844 0.084 0.593 0.918 -0.555 -0.001 RESID 15 (Y): 3.460 0.215 0.689 -1.198 -0.253 0.441 RESID 16 (K): 1.789 -0.299 1.086 -0.446 -2.052 0.487 RESID 17 (L): -1.539 -0.238 -1.764 2.698 1.157 0.117 RESID 18 (S): 3.587 0.508 2.260 1.074 -0.033 0.739 RESID 19 (Q): 4.227 -0.095 0.166 0.691 0.266 0.209 RESID 20 (K): 0.734 -0.073 -1.747 -1.444 -1.078 -0.436 RESID 21 (G): -1.554 ----- 0.253 0.400 ----- -0.637 RESID 22 (Y): 1.160 0.261 0.879 -0.804 -1.131 -0.550 RESID 23 (S): 0.755 0.259 -0.071 0.896 0.249 0.282 RESID 24 (W): -1.232 -0.242 -0.397 0.008 0.948 0.035 RESID 25 (S): -4.579 1.222 -1.240 0.078 0.875 0.288 RESID 26 (Q): -0.122 -0.030 0.198 -0.408 0.632 -0.871 RESID 27 (F): 1.479 -0.122 0.278 0.979 1.394 -0.252 RESID 28 (S): -2.884 -0.476 -0.022 0.188 -1.104 -0.335 RESID 29 (D): 3.863 -0.255 -0.364 -0.640 -0.045 -0.282 RESID 30 (V): 1.386 0.288 -0.537 -3.373 1.356 -0.042 RESID 31 (E): 8.098 -0.469 -1.379 -0.449 1.139 -0.239 RESID 32 (E): 2.203 0.290 -1.136 -2.403 0.863 0.047 RESID 33 (N): 4.800 0.051 -0.398 -0.527 -0.226 0.255 RESID 34 (R): 1.663 -0.285 1.545 1.574 -1.149 0.696 RESID 35 (T): 1.267 -0.318 0.339 1.311 0.365 -0.248 RESID 36 (E): -3.893 -0.185 -0.731 -0.001 -0.637 -0.538 RESID 37 (A): 1.608 0.209 ----- -0.061 0.353 0.227 RESID 38 (P): ----- -0.084 0.403 1.145 -0.226 ----- RESID 39 (E): 4.878 0.202 0.936 -0.474 0.818 0.060 RESID 40 (G): 3.430 ----- 0.189 1.172 ----- 0.681 RESID 41 (T): -3.078 0.256 0.201 -2.678 0.485 0.151 RESID 42 (E): 4.244 -0.054 -0.567 -0.411 0.416 -0.015 RESID 43 (S): -1.063 0.289 -0.052 -1.467 0.979 -0.086 RESID 44 (E): -0.208 0.017 0.027 -0.352 0.072 0.390 RESID 45 (A): 0.327 -0.071 1.106 0.458 0.128 0.757 RESID 46 (V): 0.712 -0.348 -0.343 1.006 0.054 0.253 RESID 47 (K): -0.752 -0.177 0.314 0.553 0.872 -1.240 RESID 48 (Q): -2.778 -0.332 -0.743 0.903 0.029 0.636 RESID 49 (A): -2.034 0.000 0.018 0.184 0.021 -0.157 RESID 50 (L): 0.615 -0.133 0.405 0.688 0.554 0.031 RESID 51 (R): 0.574 -0.402 0.474 1.923 1.527 0.187 RESID 52 (E): -4.065 -0.032 1.293 0.406 0.322 0.486 RESID 53 (A): 2.026 0.052 1.022 0.284 0.551 0.164 RESID 54 (G): 1.413 ----- 0.083 0.022 ----- 0.534 RESID 55 (D): 2.054 -0.207 1.009 0.685 -1.229 0.781 RESID 56 (E): 3.584 -0.040 -0.475 0.708 0.016 0.215 RESID 57 (F): 2.419 -0.515 0.310 2.944 0.692 0.814 RESID 58 (E): -2.742 -0.367 -1.118 0.218 0.020 0.681 RESID 59 (L): 2.204 -0.117 0.587 0.244 1.709 0.182 RESID 60 (R): -2.314 -0.264 ----- -0.280 0.067 -0.070 RESID 64 (A): -0.987 0.303 ----- -0.017 1.043 0.595 RESID 65 (F): -0.108 ----- -0.658 ----- 0.635 0.611 RESID 66 (S): 1.815 -0.151 0.436 1.210 -0.684 0.359 RESID 67 (D): 1.190 0.152 -0.782 -1.192 -0.679 0.594 RESID 68 (L): 4.357 -0.203 0.792 1.720 2.630 0.586 RESID 69 (T): -1.245 -0.090 1.694 0.853 0.655 0.876 RESID 70 (S): -1.095 0.289 1.345 -0.355 0.023 -0.156 RESID 71 (Q): -0.854 -0.067 -0.792 0.167 ----- -0.370 RESID 72 (L): -0.055 -0.023 ----- -1.089 0.017 0.232 RESID 73 (H): 1.615 0.141 0.769 -0.173 -0.836 -0.321 RESID 74 (I): -1.495 -0.058 0.043 -0.178 2.184 0.791 RESID 75 (T): -7.876 0.133 ----- 0.490 0.667 -0.485 RESID 76 (P): ----- 0.190 ----- 3.700 -0.505 ----- RESID 77 (G): ----- ----- -0.723 -1.492 ----- ----- RESID 78 (T): -5.523 0.855 0.050 -1.839 2.131 -0.430 RESID 79 (A): 0.029 -0.169 -0.399 2.599 2.391 -0.027 RESID 80 (Y): 1.707 -1.576 -0.688 1.667 -0.150 0.568 RESID 81 (Q): -0.787 0.039 1.114 1.349 -0.468 0.842 RESID 82 (S): -1.403 0.085 -1.769 1.454 -0.129 0.414 RESID 83 (F): 0.392 -0.554 -1.299 3.153 0.777 -0.057 RESID 84 (E): -2.830 -0.068 -0.644 -0.380 0.929 0.886 RESID 85 (Q): -0.778 -0.021 0.565 0.484 -0.020 0.218 RESID 86 (V): 0.180 -0.584 0.539 1.827 -0.208 0.445 RESID 87 (V): -3.384 -0.305 -0.156 1.643 0.546 0.098 RESID 88 (N): -1.287 -0.056 0.915 -1.569 -0.933 0.006 RESID 89 (E): -1.491 -0.094 -1.585 0.231 0.796 -0.391 RESID 90 (L): 5.221 -0.267 -1.620 0.729 0.702 0.410 RESID 91 (F): -8.270 0.927 1.217 -2.710 -2.420 -0.460 RESID 92 (R): 4.230 -0.127 0.310 2.057 -0.380 -0.046 RESID 93 (D): -6.704 0.167 0.804 -0.929 -1.011 0.419 RESID 94 (G): 0.910 ----- -2.700 0.400 ----- 0.043 RESID 95 (V): -5.687 -0.177 -0.782 -1.252 4.119 0.200 RESID 96 (N): -10.169 -0.882 -1.772 0.830 -0.608 -1.360 RESID 97 (W): -3.126 -0.731 -0.166 0.532 2.260 -0.413 RESID 98 (G): 1.405 ----- 1.377 1.434 ----- 0.124 RESID 99 (R): -1.812 -0.323 -0.228 1.912 2.065 0.404 RESID 100 (I): 1.127 -0.046 0.052 2.489 -0.475 0.333 RESID 101 (V): 4.346 -0.208 1.299 2.354 0.573 0.945 RESID 102 (A): -0.351 -0.779 -1.577 0.051 2.106 0.900 RESID 103 (F): 0.407 -0.617 0.160 0.021 0.104 0.512 RESID 104 (F): 3.960 -0.236 0.046 2.191 -0.742 0.590 RESID 105 (S): -1.875 0.107 0.754 1.131 0.002 0.365 RESID 106 (F): 5.223 -0.304 -1.522 1.914 0.604 0.212 RESID 107 (G): -2.316 ----- 0.685 2.069 ----- 0.791 RESID 108 (G): -1.824 ----- -1.269 1.564 ----- 0.602 RESID 109 (A): 0.911 0.161 2.003 0.793 0.473 0.466 RESID 110 (L): -1.807 -0.263 1.132 -0.175 1.482 0.526 RESID 111 (C): 0.983 -0.147 -1.274 0.980 -0.234 0.343 RESID 112 (V): -1.762 -0.152 -0.617 0.368 0.255 0.606 RESID 113 (E): 0.261 0.061 -0.758 1.037 0.987 -0.070 RESID 114 (S): -1.538 -0.405 -0.408 1.910 -0.978 0.191 RESID 115 (V): -1.510 -0.239 -2.354 1.253 0.889 -0.318 RESID 116 (D): -0.582 0.099 0.842 0.505 0.526 -0.196 RESID 117 (K): -1.873 0.184 -0.208 -0.576 0.644 -0.096 RESID 118 (E): -1.181 0.170 0.403 0.574 -0.444 -0.117 RESID 119 (M): 2.233 0.188 0.266 -0.445 0.376 0.426 RESID 120 (Q): -0.246 -0.301 -0.009 1.531 0.529 0.641 RESID 121 (V): 2.798 0.163 0.354 -0.388 0.277 0.387 RESID 122 (L): -4.248 -0.285 -1.050 -1.081 1.944 -0.220 RESID 123 (V): 0.430 -0.224 -1.114 0.731 0.174 -0.560 RESID 124 (S): -3.447 -0.401 0.421 -0.523 -0.376 0.634 RESID 125 (R): -1.144 -0.486 -3.761 -0.775 -0.995 -0.697 RESID 126 (I): -1.871 -0.793 0.192 -0.628 0.591 -0.544 RESID 127 (A): -2.830 -0.038 -0.085 0.247 0.706 -0.332 RESID 128 (A): -1.859 0.227 1.506 0.098 -0.348 -0.557 RESID 129 (W): 3.010 0.455 2.364 -2.854 -0.536 0.606 RESID 130 (M): -0.921 0.101 -0.762 0.580 3.355 0.351 RESID 131 (A): 0.817 -0.091 -0.649 1.203 -0.498 0.611 RESID 132 (T): -2.086 0.072 0.059 -0.651 0.493 0.223 RESID 133 (Y): -0.610 0.051 1.749 1.668 0.826 -0.363 RESID 134 (L): -0.714 0.008 -1.029 1.056 0.744 0.358 RESID 135 (N): -0.525 -0.144 -0.283 -0.172 0.729 -0.151 RESID 136 (D): -2.794 -0.209 -0.195 -0.313 -0.886 0.319 RESID 137 (H): -3.984 0.328 -0.987 -2.108 0.969 -0.093 RESID 138 (L): -2.357 0.060 -1.479 -0.923 1.127 -0.164 RESID 139 (E): 1.605 0.294 ----- -1.243 -0.402 -0.066 RESID 140 (P): ----- 0.049 0.668 0.488 -0.437 ----- RESID 141 (W): -0.884 -0.436 0.871 2.325 -0.497 -0.382 RESID 142 (I): 3.855 -0.509 0.200 0.762 0.763 -0.253 RESID 143 (Q): -1.314 -0.027 0.888 0.481 0.412 0.370 RESID 144 (E): 1.756 0.089 -1.221 -0.175 0.974 -0.192 RESID 145 (N): 2.958 -0.193 -1.840 0.146 -1.307 -0.717 RESID 146 (G): -0.753 ----- 2.468 0.775 ----- -0.423 RESID 147 (G): 0.939 ----- -1.054 0.191 ----- 0.610 RESID 148 (W): -3.056 0.136 1.107 0.104 0.317 -0.072 RESID 149 (D): 0.342 0.009 1.558 -0.202 0.282 0.036 RESID 150 (T): 0.783 -0.109 -0.670 0.428 -0.293 0.224 RESID 151 (F): 0.279 -0.361 0.481 1.540 -0.297 -0.754 RESID 152 (V): -1.555 -0.366 0.096 0.660 1.080 0.415 RESID 153 (E): 2.529 -0.095 -0.088 0.393 0.129 -0.171 RESID 154 (L): -0.254 -0.155 0.367 -0.393 2.047 -0.202 RESID 155 (Y): -1.695 -0.262 1.120 2.973 -0.406 0.509 RESID 156 (G): 1.423 ----- 0.150 1.041 ----- 0.833 RESID 157 (N): -0.055 0.342 -0.658 -0.909 0.426 0.065 RESID 158 (N): -6.125 0.157 1.249 -1.805 0.539 -0.107 RESID 159 (A): 0.706 0.100 -3.070 -0.932 0.633 0.128 RESID 160 (A): 2.362 -0.104 -1.476 0.310 -0.449 0.521 RESID 161 (A): -0.168 0.306 -0.911 -1.621 0.700 -0.481 RESID 162 (E): 2.393 0.218 -1.687 -0.675 0.615 -0.112 RESID 163 (S): 0.325 0.167 -1.410 -1.890 0.460 0.703 RESID 164 (R): 1.567 0.193 ----- -1.166 0.761 0.472 RESID 165 (K): 0.900 0.927 ----- -1.687 0.971 0.317 RESID 166 (G): 5.487 ----- -0.668 -0.165 ----- 1.008 RESID 167 (Q): -0.764 0.155 ----- -2.128 0.788 0.560 RESID 168 (E): 2.572 -0.091 ----- 1.401 1.496 0.339 RESID 169 (R): 0.786 0.528 ----- -2.109 1.482 1.106 RESID 170 (L): 6.067 0.129 ----- -1.201 1.149 0.638 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 160 Average Difference: 0.047 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 176 Average Difference: 0.017 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 152 Average Difference: 0.068 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.292 ppm Count: 164 Average Difference: -0.247 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 151 Average Difference: -0.402 +/- 0.958 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 160 Average Difference: -0.155 +/- 0.455 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.474 -0.099 RESID 3 (Q): C 176.529 176.529 177.092 -0.563 RESID 3 (Q): CA 56.755 56.755 56.127 0.628 RESID 3 (Q): CB 29.317 29.317 28.021 1.296 RESID 4 (S): N 116.817 116.817 115.575 1.242 RESID 4 (S): HA 4.446 4.446 4.128 0.318 RESID 4 (S): C 176.098 176.098 174.791 1.307 RESID 4 (S): CA 59.147 59.147 60.453 -1.306 RESID 4 (S): CB 63.459 63.459 62.529 0.930 RESID 4 (S): H 8.641 8.641 8.686 -0.045 RESID 5 (N): N 122.817 122.817 119.109 3.708 RESID 5 (N): HA 4.036 4.036 4.061 -0.025 RESID 5 (N): C 176.367 176.367 176.732 -0.365 RESID 5 (N): CA 56.222 56.222 54.894 1.328 RESID 5 (N): CB 38.469 38.469 37.606 0.863 RESID 5 (N): H 8.589 8.589 7.590 0.999 RESID 6 (R): N 120.088 120.088 120.982 -0.894 RESID 6 (R): HA 3.920 3.920 4.036 -0.116 RESID 6 (R): C 177.286 177.286 177.752 -0.466 RESID 6 (R): CA 59.911 59.911 58.945 0.966 RESID 6 (R): H 8.230 8.230 7.829 0.401 RESID 7 (E): N 117.907 117.907 119.749 -1.842 RESID 7 (E): HA 3.882 3.882 3.864 0.018 RESID 7 (E): C 179.300 179.300 178.774 0.526 RESID 7 (E): CA 59.466 59.466 59.618 -0.152 RESID 7 (E): CB 29.693 29.693 29.188 0.505 RESID 7 (E): H 7.975 7.975 7.597 0.378 RESID 8 (L): N 119.766 119.766 118.724 1.042 RESID 8 (L): HA 3.856 3.856 3.842 0.014 RESID 8 (L): C 178.375 178.375 178.870 -0.495 RESID 8 (L): CA 58.251 58.251 57.848 0.403 RESID 8 (L): CB 42.104 42.104 40.764 1.340 RESID 8 (L): H 7.749 7.749 7.359 0.390 RESID 9 (V): N 117.742 117.742 117.612 0.130 RESID 9 (V): HA 3.665 3.665 3.776 -0.111 RESID 9 (V): C 179.838 179.838 178.144 1.694 RESID 9 (V): CA 67.818 67.818 65.628 2.190 RESID 9 (V): CB 32.498 32.498 31.563 0.935 RESID 9 (V): H 7.716 7.716 7.260 0.456 RESID 10 (V): N 117.760 117.760 120.939 -3.179 RESID 10 (V): HA 2.815 2.815 3.265 -0.450 RESID 10 (V): C 178.668 178.668 177.479 1.189 RESID 10 (V): CA 67.110 67.110 67.462 -0.352 RESID 10 (V): CB 31.467 31.467 30.892 0.575 RESID 10 (V): H 8.426 8.426 8.578 -0.152 RESID 11 (D): N 121.135 121.135 119.018 2.117 RESID 11 (D): HA 4.064 4.064 4.187 -0.123 RESID 11 (D): C 177.488 177.488 178.881 -1.393 RESID 11 (D): CA 58.996 58.996 57.428 1.568 RESID 11 (D): CB 43.390 43.390 40.842 2.548 RESID 11 (D): H 8.192 8.192 8.512 -0.320 RESID 12 (F): N 120.222 120.222 120.298 -0.076 RESID 12 (F): HA 3.963 3.963 4.430 -0.467 RESID 12 (F): C 178.008 178.008 177.132 0.876 RESID 12 (F): CA 63.432 63.432 61.021 2.411 RESID 12 (F): CB 40.081 40.081 39.664 0.417 RESID 12 (F): H 8.246 8.246 7.607 0.639 RESID 13 (L): N 116.847 116.847 120.568 -3.721 RESID 13 (L): HA 3.977 3.977 3.790 0.187 RESID 13 (L): C 179.511 179.511 178.631 0.880 RESID 13 (L): CA 58.421 58.421 58.873 -0.452 RESID 13 (L): CB 41.726 41.726 41.538 0.188 RESID 13 (L): H 8.918 8.918 8.210 0.708 RESID 14 (S): N 114.271 114.271 114.058 0.213 RESID 14 (S): HA 4.272 4.272 4.190 0.082 RESID 14 (S): C 177.166 177.166 176.354 0.812 RESID 14 (S): CA 62.926 62.926 61.599 1.327 RESID 14 (S): CB 62.677 62.677 63.210 -0.533 RESID 14 (S): H 8.559 8.559 8.434 0.125 RESID 15 (Y): N 125.292 125.292 121.501 3.791 RESID 15 (Y): HA 4.389 4.389 4.200 0.189 RESID 15 (Y): C 178.269 178.269 176.683 1.586 RESID 15 (Y): CA 60.215 60.215 60.332 -0.117 RESID 15 (Y): CB 38.151 38.151 38.460 -0.309 RESID 15 (Y): H 8.305 8.305 7.406 0.899 RESID 16 (K): N 120.173 120.173 120.068 0.105 RESID 16 (K): HA 3.804 3.804 3.756 0.048 RESID 16 (K): C 180.415 180.415 179.027 1.388 RESID 16 (K): CA 57.438 57.438 57.840 -0.402 RESID 16 (K): CB 30.037 30.037 32.116 -2.079 RESID 16 (K): H 8.264 8.264 7.636 0.628 RESID 17 (L): N 118.800 118.800 120.010 -1.210 RESID 17 (L): HA 4.058 4.058 3.999 0.059 RESID 17 (L): C 177.105 177.105 178.578 -1.473 RESID 17 (L): CA 58.793 58.793 57.916 0.877 RESID 17 (L): CB 41.425 41.425 41.563 -0.138 RESID 17 (L): H 8.693 8.693 8.102 0.591 RESID 18 (S): N 117.762 117.762 113.735 4.027 RESID 18 (S): HA 4.706 4.706 4.192 0.514 RESID 18 (S): C 178.503 178.503 176.106 2.397 RESID 18 (S): CA 61.704 61.704 60.673 1.031 RESID 18 (S): CB 62.859 62.859 62.954 -0.095 RESID 18 (S): H 8.437 8.437 7.724 0.713 RESID 19 (Q): N 122.817 122.817 118.766 4.051 RESID 19 (Q): HA 4.018 4.018 4.126 -0.108 RESID 19 (Q): C 177.172 177.172 177.132 0.040 RESID 19 (Q): CA 58.499 58.499 57.777 0.722 RESID 19 (Q): CB 28.990 28.990 28.677 0.313 RESID 19 (Q): H 7.652 7.652 7.754 -0.102 RESID 20 (K): N 116.692 116.692 117.969 -1.277 RESID 20 (K): HA 4.425 4.425 4.485 -0.060 RESID 20 (K): C 175.539 175.539 177.461 -1.922 RESID 20 (K): CA 54.153 54.153 56.190 -2.037 RESID 20 (K): CB 32.916 32.916 33.523 -0.607 RESID 20 (K): H 7.266 7.266 7.622 -0.356 RESID 21 (G): N 105.457 105.457 106.257 -0.800 RESID 21 (G): C 174.021 174.021 173.886 0.135 RESID 21 (G): CA 45.456 45.456 44.893 0.563 RESID 21 (G): H 7.589 7.589 7.883 -0.294 RESID 22 (Y): N 119.668 119.668 118.370 1.298 RESID 22 (Y): HA 5.116 5.116 4.815 0.301 RESID 22 (Y): C 175.042 175.042 174.450 0.592 RESID 22 (Y): CA 55.437 55.437 55.790 -0.353 RESID 22 (Y): CB 41.219 41.219 41.689 -0.470 RESID 22 (Y): H 7.842 7.842 8.414 -0.572 RESID 23 (S): N 115.031 115.031 113.874 1.157 RESID 23 (S): HA 4.941 4.941 4.570 0.371 RESID 23 (S): C 174.557 174.557 174.323 0.234 RESID 23 (S): CA 56.706 56.706 55.788 0.918 RESID 23 (S): CB 65.093 65.093 64.642 0.451 RESID 23 (S): H 8.634 8.634 8.189 0.445 RESID 24 (W): N 127.808 127.808 128.486 -0.678 RESID 24 (W): HA 4.297 4.297 4.556 -0.259 RESID 24 (W): C 176.997 176.997 177.106 -0.109 RESID 24 (W): CA 60.593 60.593 60.095 0.498 RESID 24 (W): CB 30.889 30.889 29.902 0.987 RESID 24 (W): H 9.091 9.091 9.003 0.088 RESID 25 (S): N 111.115 111.115 114.248 -3.133 RESID 25 (S): HA 4.079 4.079 3.238 0.841 RESID 25 (S): C 175.305 175.305 175.538 -0.233 RESID 25 (S): CA 60.439 60.439 59.166 1.273 RESID 25 (S): CB 62.973 62.973 61.971 1.002 RESID 25 (S): H 8.301 8.301 8.142 0.159 RESID 26 (Q): N 119.253 119.253 117.696 1.557 RESID 26 (Q): HA 3.857 3.857 3.933 -0.076 RESID 26 (Q): C 176.318 176.318 176.624 -0.306 RESID 26 (Q): CA 57.258 57.258 57.879 -0.621 RESID 26 (Q): CB 28.738 28.738 28.340 0.398 RESID 26 (Q): H 7.478 7.478 8.026 -0.548 RESID 27 (F): N 115.735 115.735 116.270 -0.535 RESID 27 (F): HA 4.603 4.603 4.519 0.084 RESID 27 (F): C 174.852 174.852 175.626 -0.774 RESID 27 (F): CA 56.468 56.468 57.761 -1.293 RESID 27 (F): CB 40.305 40.305 40.176 0.129 RESID 27 (F): H 7.221 7.221 7.353 -0.132 RESID 28 (S): N 113.528 113.528 114.110 -0.582 RESID 28 (S): HA 4.088 4.088 4.505 -0.417 RESID 28 (S): C 173.632 173.632 173.469 0.163 RESID 28 (S): CA 57.445 57.445 57.165 0.280 RESID 28 (S): CB 63.955 63.955 64.617 -0.662 RESID 28 (S): H 7.161 7.161 7.723 -0.562 RESID 29 (D): N 122.859 122.859 123.710 -0.851 RESID 29 (D): HA 4.590 4.590 4.755 -0.165 RESID 29 (D): C 176.298 176.298 177.090 -0.792 RESID 29 (D): CA 54.109 54.109 54.092 0.017 RESID 29 (D): CB 41.254 41.254 41.223 0.031 RESID 29 (D): H 8.356 8.356 8.772 -0.416 RESID 30 (V): N 119.305 119.305 119.858 -0.553 RESID 30 (V): HA 4.093 4.093 3.737 0.356 RESID 30 (V): C 176.189 176.189 177.238 -1.049 RESID 30 (V): CA 62.422 62.422 65.913 -3.491 RESID 30 (V): CB 33.194 33.194 31.557 1.637 RESID 30 (V): H 7.967 7.967 7.725 0.242 RESID 31 (E): N 124.780 124.780 117.460 7.320 RESID 31 (E): HA 4.295 4.295 4.692 -0.397 RESID 31 (E): C 176.499 176.499 178.466 -1.967 RESID 31 (E): CA 56.578 56.578 56.965 -0.387 RESID 31 (E): CB 30.343 30.343 29.062 1.280 RESID 31 (E): H 8.548 8.548 8.851 -0.303 RESID 32 (E): N 122.420 122.420 119.764 2.656 RESID 32 (E): HA 4.233 4.233 4.044 0.189 RESID 32 (E): C 176.164 176.164 177.328 -1.164 RESID 32 (E): CA 56.665 56.665 58.709 -2.044 RESID 32 (E): CB 30.498 30.498 29.703 0.795 RESID 32 (E): H 8.457 8.457 8.362 0.095 RESID 33 (N): N 119.783 119.783 115.858 3.925 RESID 33 (N): HA 4.689 4.689 4.807 -0.118 RESID 33 (N): C 174.996 174.996 176.016 -1.020 RESID 33 (N): CA 53.396 53.396 53.958 -0.562 RESID 33 (N): CB 38.999 38.999 39.924 -0.925 RESID 33 (N): H 8.529 8.529 7.881 0.648 RESID 34 (R): N 122.217 122.217 121.947 0.270 RESID 34 (R): HA 4.425 4.425 4.614 -0.189 RESID 34 (R): C 176.461 176.461 175.020 1.441 RESID 34 (R): CA 56.149 56.149 56.198 -0.049 RESID 34 (R): CB 30.959 30.959 31.062 -0.103 RESID 34 (R): H 8.365 8.365 8.247 0.118 RESID 35 (T): N 115.986 115.986 112.232 3.754 RESID 35 (T): HA 4.328 4.328 4.964 -0.636 RESID 35 (T): C 174.409 174.409 174.250 0.159 RESID 35 (T): CA 62.108 62.108 60.414 1.694 RESID 35 (T): CB 69.854 69.854 71.467 -1.613 RESID 35 (T): H 8.300 8.300 8.229 0.071 RESID 36 (E): N 123.177 123.177 126.857 -3.680 RESID 36 (E): HA 4.311 4.311 4.243 0.068 RESID 36 (E): C 175.637 175.637 176.556 -0.919 RESID 36 (E): CA 56.354 56.354 57.979 -1.625 RESID 36 (E): CB 30.431 30.431 29.915 0.516 RESID 36 (E): H 8.423 8.423 9.611 -1.188 RESID 37 (A): N 126.240 126.240 122.985 3.255 RESID 37 (A): HA 4.611 4.611 4.625 -0.014 RESID 37 (A): CA 50.603 50.603 50.326 0.277 RESID 37 (A): CB 18.656 18.656 18.928 -0.272 RESID 37 (A): H 8.321 8.321 7.742 0.579 RESID 38 (P): HA 4.427 4.427 4.365 0.062 RESID 38 (P): C 177.061 177.061 176.136 0.925 RESID 38 (P): CA 63.229 63.229 62.435 0.794 RESID 38 (P): CB 32.216 32.216 32.342 -0.126 RESID 39 (E): N 121.250 121.250 116.821 4.429 RESID 39 (E): HA 4.298 4.298 4.130 0.168 RESID 39 (E): C 177.118 177.118 175.913 1.205 RESID 39 (E): CA 56.993 56.993 56.764 0.229 RESID 39 (E): CB 30.524 30.524 29.339 1.185 RESID 39 (E): H 8.648 8.648 8.540 0.108 RESID 40 (G): N 110.347 110.347 107.134 3.213 RESID 40 (G): C 174.654 174.654 174.233 0.421 RESID 40 (G): CA 45.645 45.645 44.717 0.928 RESID 40 (G): H 8.533 8.533 7.622 0.911 RESID 41 (T): N 113.025 113.025 116.598 -3.573 RESID 41 (T): HA 4.388 4.388 4.214 0.174 RESID 41 (T): C 175.573 175.573 175.711 -0.138 RESID 41 (T): CA 62.426 62.426 63.931 -1.505 RESID 41 (T): CB 70.005 70.005 69.220 0.785 RESID 41 (T): H 8.229 8.229 8.340 -0.111 RESID 42 (E): N 123.335 123.335 120.910 2.425 RESID 42 (E): HA 4.335 4.335 4.333 0.002 RESID 42 (E): C 177.283 177.283 177.982 -0.699 RESID 42 (E): CA 57.760 57.760 58.182 -0.422 RESID 42 (E): CB 29.844 29.844 29.330 0.514 RESID 42 (E): H 8.887 8.887 8.866 0.021 RESID 43 (S): N 115.443 115.443 116.864 -1.421 RESID 43 (S): HA 4.417 4.417 3.926 0.491 RESID 43 (S): C 175.798 175.798 176.280 -0.482 RESID 43 (S): CA 59.056 59.056 61.182 -2.126 RESID 43 (S): CB 63.783 63.783 62.040 1.743 RESID 43 (S): H 8.468 8.468 8.560 -0.092 RESID 44 (E): N 123.106 123.106 124.080 -0.974 RESID 44 (E): HA 3.992 3.992 3.905 0.087 RESID 44 (E): C 177.925 177.925 178.256 -0.331 RESID 44 (E): CA 59.108 59.108 59.458 -0.350 RESID 44 (E): CB 29.565 29.565 29.417 0.148 RESID 44 (E): H 8.282 8.282 8.559 -0.277 RESID 45 (A): N 120.850 120.850 120.276 0.574 RESID 45 (A): HA 4.147 4.147 4.210 -0.063 RESID 45 (A): C 180.635 180.635 179.667 0.968 RESID 45 (A): CA 55.241 55.241 54.951 0.290 RESID 45 (A): CB 18.716 18.716 18.521 0.195 RESID 45 (A): H 8.233 8.233 7.612 0.621 RESID 46 (V): N 118.913 118.913 118.738 0.175 RESID 46 (V): HA 3.503 3.503 3.899 -0.396 RESID 46 (V): C 176.771 176.771 177.274 -0.503 RESID 46 (V): CA 66.229 66.229 65.478 0.751 RESID 46 (V): CB 31.865 31.865 32.009 -0.144 RESID 46 (V): H 7.548 7.548 7.327 0.221 RESID 47 (K): N 117.935 117.935 118.525 -0.590 RESID 47 (K): HA 3.737 3.737 3.805 -0.068 RESID 47 (K): C 178.951 178.951 178.874 0.077 RESID 47 (K): CA 59.828 59.828 59.362 0.466 RESID 47 (K): CB 32.573 32.573 31.673 0.900 RESID 47 (K): H 7.456 7.456 8.540 -1.084 RESID 48 (Q): N 116.287 116.287 119.031 -2.744 RESID 48 (Q): HA 3.717 3.717 4.081 -0.364 RESID 48 (Q): C 177.590 177.590 178.536 -0.946 RESID 48 (Q): CA 59.075 59.075 58.296 0.779 RESID 48 (Q): CB 28.165 28.165 28.239 -0.074 RESID 48 (Q): H 8.179 8.179 7.675 0.504 RESID 49 (A): N 120.449 120.449 122.420 -1.971 RESID 49 (A): HA 4.267 4.267 4.244 0.023 RESID 49 (A): C 179.633 179.633 179.757 -0.124 RESID 49 (A): CA 55.095 55.095 54.794 0.301 RESID 49 (A): CB 18.769 18.769 18.734 0.035 RESID 49 (A): H 7.814 7.814 8.280 -0.466 RESID 50 (L): N 120.427 120.427 119.507 0.920 RESID 50 (L): HA 4.148 4.148 4.194 -0.046 RESID 50 (L): C 179.311 179.311 178.901 0.410 RESID 50 (L): CA 58.647 58.647 58.049 0.598 RESID 50 (L): CB 42.388 42.388 41.516 0.873 RESID 50 (L): H 8.484 8.484 8.281 0.203 RESID 51 (R): N 118.902 118.902 118.156 0.746 RESID 51 (R): HA 3.819 3.819 4.541 -0.722 RESID 51 (R): C 178.533 178.533 178.594 -0.061 RESID 51 (R): CA 61.065 61.065 58.841 2.224 RESID 51 (R): CB 30.927 30.927 29.626 1.301 RESID 51 (R): H 8.254 8.254 7.990 0.264 RESID 52 (E): N 116.705 116.705 121.358 -4.653 RESID 52 (E): HA 4.174 4.174 4.188 -0.014 RESID 52 (E): C 180.043 180.043 178.868 1.175 RESID 52 (E): CA 59.602 59.602 59.338 0.264 RESID 52 (E): CB 29.710 29.710 29.388 0.322 RESID 52 (E): H 8.004 8.004 7.726 0.278 RESID 53 (A): N 123.844 123.844 121.418 2.426 RESID 53 (A): HA 4.498 4.498 4.394 0.104 RESID 53 (A): C 181.211 181.211 179.806 1.405 RESID 53 (A): CA 55.332 55.332 54.603 0.729 RESID 53 (A): CB 19.172 19.172 18.935 0.237 RESID 53 (A): H 8.902 8.902 8.337 0.565 RESID 54 (G): N 107.440 107.440 107.511 -0.071 RESID 54 (G): C 176.292 176.292 175.745 0.547 RESID 54 (G): CA 47.128 47.128 47.284 -0.156 RESID 54 (G): H 9.226 9.226 8.489 0.737 RESID 55 (D): N 124.089 124.089 121.748 2.341 RESID 55 (D): HA 4.554 4.554 4.650 -0.096 RESID 55 (D): C 179.131 179.131 178.684 0.447 RESID 55 (D): CA 57.971 57.971 57.803 0.168 RESID 55 (D): CB 39.803 39.803 40.958 -1.155 RESID 55 (D): H 8.673 8.673 8.554 0.119 RESID 56 (E): N 121.669 121.669 118.015 3.654 RESID 56 (E): HA 4.173 4.173 4.066 0.107 RESID 56 (E): C 178.660 178.660 178.715 -0.055 RESID 56 (E): CA 59.685 59.685 58.913 0.772 RESID 56 (E): CB 29.569 29.569 29.495 0.074 RESID 56 (E): H 8.282 8.282 8.224 0.058 RESID 57 (F): N 122.187 122.187 119.530 2.657 RESID 57 (F): HA 4.058 4.058 4.254 -0.196 RESID 57 (F): C 176.939 176.939 177.013 -0.074 RESID 57 (F): CA 62.544 62.544 61.538 1.006 RESID 57 (F): CB 40.424 40.424 39.316 1.108 RESID 57 (F): H 8.700 8.700 7.511 1.189 RESID 58 (E): N 118.258 118.258 119.606 -1.348 RESID 58 (E): HA 3.790 3.790 3.173 0.617 RESID 58 (E): C 177.688 177.688 178.566 -0.878 RESID 58 (E): CA 59.740 59.740 59.106 0.634 RESID 58 (E): CB 30.006 30.006 29.680 0.326 RESID 58 (E): H 8.695 8.695 8.656 0.039 RESID 59 (L): N 118.684 118.684 115.792 2.892 RESID 59 (L): HA 4.035 4.035 4.015 0.020 RESID 59 (L): C 179.379 179.379 178.696 0.683 RESID 59 (L): CA 58.034 58.034 57.908 0.126 RESID 59 (L): CB 42.266 42.266 41.422 0.844 RESID 59 (L): H 7.941 7.941 7.719 0.222 RESID 60 (R): N 117.228 117.228 119.269 -2.041 RESID 60 (R): HA 3.774 3.774 4.007 -0.233 RESID 60 (R): CA 58.716 58.716 58.810 -0.095 RESID 60 (R): CB 30.428 30.428 30.363 0.066 RESID 60 (R): H 7.587 7.587 7.352 0.235 RESID 64 (A): N 121.699 121.699 120.492 1.207 RESID 64 (A): HA 4.379 4.379 4.532 -0.153 RESID 64 (A): CA 53.756 53.756 53.988 -0.232 RESID 64 (A): CB 19.538 19.538 19.390 0.148 RESID 64 (A): H 8.076 8.076 7.926 0.150 RESID 65 (F): N 115.362 115.362 118.084 -2.722 RESID 65 (F): C 176.282 176.282 176.876 -0.594 RESID 65 (F): CB 39.029 39.029 38.333 0.696 RESID 65 (F): H 8.191 8.191 9.105 -0.914 RESID 66 (S): N 115.192 115.192 112.710 2.482 RESID 66 (S): HA 4.331 4.331 3.990 0.341 RESID 66 (S): C 175.456 175.456 176.000 -0.544 RESID 66 (S): CA 60.574 60.574 59.270 1.304 RESID 66 (S): CB 63.361 63.361 63.103 0.258 RESID 66 (S): H 7.835 7.835 7.476 0.359 RESID 67 (D): N 124.040 124.040 123.571 0.469 RESID 67 (D): HA 4.658 4.658 4.438 0.220 RESID 67 (D): C 177.566 177.566 178.460 -0.894 RESID 67 (D): CA 55.296 55.296 56.477 -1.181 RESID 67 (D): CB 40.578 40.578 40.781 -0.203 RESID 67 (D): H 8.483 8.483 7.820 0.663 RESID 68 (L): N 122.447 122.447 119.061 3.386 RESID 68 (L): HA 4.033 4.033 4.149 -0.116 RESID 68 (L): C 179.266 179.266 178.143 1.123 RESID 68 (L): CA 58.413 58.413 57.051 1.362 RESID 68 (L): CB 43.054 43.054 41.386 1.668 RESID 68 (L): H 9.025 9.025 8.359 0.666 RESID 69 (T): N 110.572 110.572 112.284 -1.712 RESID 69 (T): HA 3.824 3.824 3.885 -0.061 RESID 69 (T): C 178.068 178.068 176.579 1.489 RESID 69 (T): CA 66.646 66.646 66.294 0.352 RESID 69 (T): CB 68.124 68.124 68.286 -0.162 RESID 69 (T): H 9.007 9.007 7.346 1.661 RESID 70 (S): N 117.644 117.644 116.537 1.107 RESID 70 (S): HA 4.345 4.345 4.023 0.322 RESID 70 (S): C 178.468 178.468 175.769 2.699 RESID 70 (S): CA 61.140 61.140 60.935 0.205 RESID 70 (S): CB 62.779 62.779 62.936 -0.157 RESID 70 (S): H 7.771 7.771 7.623 0.148 RESID 71 (Q): N 119.347 119.347 119.406 -0.059 RESID 71 (Q): HA 4.030 4.030 4.207 -0.177 RESID 71 (Q): C 177.013 177.013 177.621 -0.608 RESID 71 (Q): CA 58.318 58.318 57.914 0.404 RESID 71 (Q): H 7.937 7.937 7.777 0.160 RESID 72 (L): N 115.012 115.012 116.778 -1.766 RESID 72 (L): HA 4.327 4.327 4.247 0.080 RESID 72 (L): CA 54.491 54.491 56.517 -2.026 RESID 72 (L): CB 42.493 42.493 42.969 -0.476 RESID 72 (L): H 7.715 7.715 8.241 -0.526 RESID 73 (H): N 118.079 118.079 113.133 4.946 RESID 73 (H): HA 4.337 4.337 4.247 0.090 RESID 73 (H): C 174.826 174.826 173.997 0.829 RESID 73 (H): CA 56.188 56.188 56.269 -0.081 RESID 73 (H): CB 27.203 27.203 26.864 0.339 RESID 73 (H): H 7.586 7.586 8.231 -0.645 RESID 74 (I): N 118.488 118.488 121.425 -2.937 RESID 74 (I): HA 3.878 3.878 4.040 -0.162 RESID 74 (I): C 175.446 175.446 175.522 -0.076 RESID 74 (I): CA 62.196 62.196 61.543 0.653 RESID 74 (I): CB 37.714 37.714 35.719 1.995 RESID 74 (I): H 8.404 8.404 7.818 0.586 RESID 75 (T): N 115.051 115.051 123.371 -8.320 RESID 75 (T): HA 4.981 4.981 4.877 0.104 RESID 75 (T): CA 59.156 59.156 58.884 0.272 RESID 75 (T): CB 71.031 71.031 70.652 0.379 RESID 75 (T): H 7.299 7.299 8.025 -0.726 RESID 76 (P): HA 4.377 4.377 4.189 0.188 RESID 76 (P): CA 67.039 67.039 63.266 3.773 RESID 76 (P): CB 31.560 31.560 32.058 -0.498 RESID 77 (G): C 175.290 175.290 175.978 -0.688 RESID 77 (G): CA 46.132 46.132 47.574 -1.442 RESID 78 (T): N 108.623 108.623 113.682 -5.059 RESID 78 (T): HA 4.875 4.875 4.125 0.750 RESID 78 (T): C 175.811 175.811 175.410 0.401 RESID 78 (T): CA 61.607 61.607 63.142 -1.535 RESID 78 (T): CB 69.835 69.835 67.677 2.158 RESID 78 (T): H 7.625 7.625 7.952 -0.327 RESID 79 (A): N 125.564 125.564 124.612 0.952 RESID 79 (A): HA 4.121 4.121 4.315 -0.194 RESID 79 (A): C 177.751 177.751 178.079 -0.328 RESID 79 (A): CA 56.441 56.441 53.713 2.728 RESID 79 (A): CB 20.440 20.440 17.922 2.518 RESID 79 (A): H 7.846 7.846 8.250 -0.404 RESID 80 (Y): N 117.955 117.955 119.084 -1.129 RESID 80 (Y): HA 2.830 2.830 4.326 -1.496 RESID 80 (Y): C 176.599 176.599 177.029 -0.430 RESID 80 (Y): CA 61.652 61.652 60.659 0.993 RESID 80 (Y): CB 37.164 37.164 38.410 -1.246 RESID 80 (Y): H 8.873 8.873 8.271 0.602 RESID 81 (Q): N 117.800 117.800 117.391 0.409 RESID 81 (Q): HA 3.835 3.835 3.905 -0.070 RESID 81 (Q): C 179.282 179.282 178.091 1.191 RESID 81 (Q): CA 59.293 59.293 58.014 1.279 RESID 81 (Q): CB 28.164 28.164 28.868 -0.704 RESID 81 (Q): H 8.079 8.079 7.415 0.664 RESID 82 (S): N 115.757 115.757 117.554 -1.797 RESID 82 (S): HA 4.281 4.281 4.242 0.039 RESID 82 (S): C 174.492 174.492 176.197 -1.705 RESID 82 (S): CA 62.989 62.989 62.005 0.984 RESID 82 (S): CB 63.270 63.270 63.515 -0.245 RESID 82 (S): H 7.853 7.853 7.510 0.343 RESID 83 (F): N 122.569 122.569 122.463 0.106 RESID 83 (F): HA 3.929 3.929 4.288 -0.359 RESID 83 (F): C 175.544 175.544 176.688 -1.144 RESID 83 (F): CA 62.815 62.815 59.712 3.103 RESID 83 (F): CB 39.957 39.957 39.226 0.731 RESID 83 (F): H 8.462 8.462 8.910 -0.448 RESID 84 (E): N 117.917 117.917 120.039 -2.122 RESID 84 (E): HA 3.473 3.473 3.471 0.002 RESID 84 (E): C 177.756 177.756 178.393 -0.637 RESID 84 (E): CA 59.323 59.323 60.070 -0.747 RESID 84 (E): CB 30.036 30.036 28.718 1.318 RESID 84 (E): H 8.582 8.582 7.683 0.899 RESID 85 (Q): N 116.900 116.900 117.235 -0.335 RESID 85 (Q): HA 3.862 3.862 3.933 -0.071 RESID 85 (Q): C 179.119 179.119 178.527 0.592 RESID 85 (Q): CA 59.109 59.109 58.446 0.663 RESID 85 (Q): CB 28.635 28.635 28.420 0.215 RESID 85 (Q): H 7.818 7.818 7.812 0.006 RESID 86 (V): N 118.352 118.352 119.228 -0.876 RESID 86 (V): HA 3.218 3.218 4.025 -0.807 RESID 86 (V): C 177.648 177.648 178.019 -0.371 RESID 86 (V): CA 66.665 66.665 64.769 1.896 RESID 86 (V): CB 31.716 31.716 31.544 0.171 RESID 86 (V): H 7.657 7.657 7.045 0.612 RESID 87 (V): N 116.931 116.931 119.245 -2.314 RESID 87 (V): HA 3.153 3.153 3.285 -0.132 RESID 87 (V): C 176.859 176.859 176.676 0.183 RESID 87 (V): CA 66.671 66.671 65.070 1.601 RESID 87 (V): CB 31.137 31.137 31.186 -0.049 RESID 87 (V): H 7.916 7.916 8.040 -0.124 RESID 88 (N): N 116.208 116.208 117.823 -1.615 RESID 88 (N): HA 4.319 4.319 4.648 -0.329 RESID 88 (N): C 178.461 178.461 177.294 1.167 RESID 88 (N): CA 55.193 55.193 56.880 -1.688 RESID 88 (N): CB 37.556 37.556 38.916 -1.361 RESID 88 (N): H 8.230 8.230 8.166 0.064 RESID 89 (E): N 118.588 118.588 121.363 -2.775 RESID 89 (E): HA 4.026 4.026 3.999 0.027 RESID 89 (E): C 177.343 177.343 179.003 -1.660 RESID 89 (E): CA 58.465 58.465 58.926 -0.461 RESID 89 (E): CB 29.973 29.973 29.166 0.807 RESID 89 (E): H 7.160 7.160 7.756 -0.596 RESID 90 (L): N 123.828 123.828 119.790 4.038 RESID 90 (L): HA 3.659 3.659 4.003 -0.344 RESID 90 (L): C 175.771 175.771 177.380 -1.609 RESID 90 (L): CA 57.819 57.819 57.056 0.763 RESID 90 (L): CB 42.350 42.350 41.469 0.881 RESID 90 (L): H 8.101 8.101 8.278 -0.177 RESID 91 (F): N 108.652 108.652 115.870 -7.218 RESID 91 (F): HA 5.145 5.145 4.329 0.816 RESID 91 (F): C 177.362 177.362 177.515 -0.153 RESID 91 (F): CA 56.742 56.742 59.153 -2.411 RESID 91 (F): CB 38.619 38.619 40.211 -1.592 RESID 91 (F): H 6.874 6.874 7.423 -0.549 RESID 92 (R): N 123.523 123.523 119.910 3.613 RESID 92 (R): HA 3.890 3.890 3.215 0.675 RESID 92 (R): C 177.644 177.644 177.259 0.385 RESID 92 (R): CA 60.208 60.208 58.100 2.108 RESID 92 (R): CB 29.894 29.894 29.398 0.496 RESID 92 (R): H 7.316 7.316 7.820 -0.504 RESID 93 (D): N 113.434 113.434 119.537 -6.103 RESID 93 (D): HA 4.785 4.785 4.537 0.248 RESID 93 (D): C 175.715 175.715 175.667 0.048 RESID 93 (D): CA 52.755 52.755 54.030 -1.275 RESID 93 (D): CB 40.286 40.286 41.336 -1.050 RESID 93 (D): H 8.421 8.421 7.524 0.897 RESID 94 (G): N 107.775 107.775 107.777 -0.002 RESID 94 (G): C 170.498 170.498 173.481 -2.983 RESID 94 (G): CA 44.900 44.900 44.639 0.261 RESID 94 (G): H 7.223 7.223 7.294 -0.071 RESID 95 (V): N 116.918 116.918 122.234 -5.316 RESID 95 (V): HA 3.629 3.629 3.661 -0.032 RESID 95 (V): C 174.179 174.179 174.741 -0.562 RESID 95 (V): CA 61.713 61.713 62.201 -0.488 RESID 95 (V): CB 34.267 34.267 28.747 5.520 RESID 95 (V): H 7.787 7.787 7.733 0.054 RESID 96 (N): N 115.062 115.062 123.053 -7.991 RESID 96 (N): HA 3.972 3.972 5.165 -1.193 RESID 96 (N): C 174.675 174.675 176.638 -1.963 RESID 96 (N): CA 52.336 52.336 51.110 1.226 RESID 96 (N): CB 39.769 39.769 41.167 -1.398 RESID 96 (N): H 6.260 6.260 7.797 -1.537 RESID 97 (W): N 118.322 118.322 120.802 -2.480 RESID 97 (W): HA 3.820 3.820 4.452 -0.632 RESID 97 (W): C 178.521 178.521 178.209 0.312 RESID 97 (W): CA 60.648 60.648 61.709 -1.061 RESID 97 (W): CB 31.880 31.880 29.614 2.266 RESID 97 (W): H 8.209 8.209 8.982 -0.773 RESID 98 (G): N 107.029 107.029 105.849 1.180 RESID 98 (G): C 176.745 176.745 175.416 1.329 RESID 98 (G): CA 47.736 47.736 45.976 1.760 RESID 98 (G): H 8.659 8.659 8.774 -0.115 RESID 99 (R): N 120.209 120.209 121.314 -1.105 RESID 99 (R): HA 3.772 3.772 4.034 -0.262 RESID 99 (R): C 177.862 177.862 178.151 -0.289 RESID 99 (R): CA 60.009 60.009 57.964 2.045 RESID 99 (R): CB 31.624 31.624 28.785 2.839 RESID 99 (R): H 8.456 8.456 8.215 0.241 RESID 100 (I): N 120.631 120.631 119.970 0.661 RESID 100 (I): HA 3.957 3.957 3.858 0.099 RESID 100 (I): C 177.971 177.971 177.807 0.164 RESID 100 (I): CA 67.558 67.558 65.113 2.445 RESID 100 (I): CB 37.609 37.609 37.614 -0.005 RESID 100 (I): H 7.877 7.877 7.330 0.547 RESID 101 (V): N 122.801 122.801 121.176 1.625 RESID 101 (V): HA 3.428 3.428 3.577 -0.149 RESID 101 (V): C 178.379 178.379 177.746 0.633 RESID 101 (V): CA 68.274 68.274 67.156 1.118 RESID 101 (V): CB 31.354 31.354 31.182 0.172 RESID 101 (V): H 8.473 8.473 7.144 1.329 RESID 102 (A): N 123.570 123.570 121.858 1.712 RESID 102 (A): HA 2.861 2.861 3.753 -0.892 RESID 102 (A): C 177.551 177.551 179.171 -1.620 RESID 102 (A): CA 55.180 55.180 55.013 0.167 RESID 102 (A): CB 19.385 19.385 18.037 1.348 RESID 102 (A): H 8.161 8.161 7.375 0.786 RESID 103 (F): N 119.592 119.592 120.592 -1.000 RESID 103 (F): HA 3.928 3.928 4.175 -0.247 RESID 103 (F): C 176.397 176.397 176.894 -0.497 RESID 103 (F): CA 61.015 61.015 61.446 -0.431 RESID 103 (F): CB 39.026 39.026 39.152 -0.126 RESID 103 (F): H 8.214 8.214 8.283 -0.069 RESID 104 (F): N 119.761 119.761 116.956 2.805 RESID 104 (F): HA 3.392 3.392 3.803 -0.411 RESID 104 (F): C 177.642 177.642 176.811 0.831 RESID 104 (F): CA 63.021 63.021 58.884 4.137 RESID 104 (F): CB 37.279 37.279 38.005 -0.726 RESID 104 (F): H 8.273 8.273 8.727 -0.454 RESID 105 (S): N 114.438 114.438 116.873 -2.435 RESID 105 (S): HA 4.451 4.451 2.335 2.116 RESID 105 (S): C 177.361 177.361 175.908 1.453 RESID 105 (S): CA 63.513 63.513 61.541 1.972 RESID 105 (S): CB 63.541 63.541 62.927 0.614 RESID 105 (S): H 8.561 8.561 8.098 0.463 RESID 106 (F): N 123.952 123.952 121.920 2.032 RESID 106 (F): HA 4.243 4.243 4.203 0.040 RESID 106 (F): C 175.910 175.910 177.489 -1.579 RESID 106 (F): CA 60.766 60.766 60.502 0.264 RESID 106 (F): CB 39.252 39.252 39.209 0.043 RESID 106 (F): H 9.080 9.080 8.665 0.415 RESID 107 (G): N 106.596 106.596 106.631 -0.035 RESID 107 (G): C 176.343 176.343 175.770 0.573 RESID 107 (G): CA 48.122 48.122 46.598 1.524 RESID 107 (G): H 8.066 8.066 8.311 -0.245 RESID 108 (G): N 107.141 107.141 109.361 -2.220 RESID 108 (G): C 174.278 174.278 175.611 -1.333 RESID 108 (G): CA 47.982 47.982 46.565 1.417 RESID 108 (G): H 8.920 8.920 7.709 1.211 RESID 109 (A): N 124.542 124.542 124.045 0.497 RESID 109 (A): HA 4.177 4.177 4.109 0.068 RESID 109 (A): C 180.616 180.616 178.633 1.983 RESID 109 (A): CA 55.013 55.013 54.410 0.603 RESID 109 (A): CB 18.530 18.530 18.336 0.194 RESID 109 (A): H 8.203 8.203 7.942 0.261 RESID 110 (L): N 118.736 118.736 119.899 -1.163 RESID 110 (L): HA 3.827 3.827 3.857 -0.030 RESID 110 (L): C 179.522 179.522 178.390 1.132 RESID 110 (L): CA 57.497 57.497 57.447 0.051 RESID 110 (L): CB 42.141 42.141 40.391 1.750 RESID 110 (L): H 8.374 8.374 7.642 0.732 RESID 111 (C): N 119.289 119.289 118.395 0.894 RESID 111 (C): HA 3.768 3.768 3.877 -0.109 RESID 111 (C): C 175.619 175.619 176.605 -0.986 RESID 111 (C): CA 64.636 64.636 63.736 0.900 RESID 111 (C): CB 26.766 26.766 27.421 -0.655 RESID 111 (C): H 8.229 8.229 7.744 0.485 RESID 112 (V): N 118.073 118.073 119.395 -1.322 RESID 112 (V): HA 3.404 3.404 3.576 -0.172 RESID 112 (V): C 177.553 177.553 178.530 -0.977 RESID 112 (V): CA 67.345 67.345 66.227 1.118 RESID 112 (V): CB 32.017 32.017 31.202 0.815 RESID 112 (V): H 7.997 7.997 7.385 0.612 RESID 113 (E): N 119.385 119.385 117.997 1.388 RESID 113 (E): HA 4.131 4.131 4.040 0.091 RESID 113 (E): C 178.344 178.344 179.025 -0.681 RESID 113 (E): CA 59.523 59.523 58.154 1.369 RESID 113 (E): CB 29.702 29.702 28.449 1.253 RESID 113 (E): H 8.224 8.224 8.449 -0.225 RESID 114 (S): N 113.849 113.849 115.368 -1.519 RESID 114 (S): HA 3.837 3.837 4.222 -0.385 RESID 114 (S): C 175.558 175.558 175.950 -0.392 RESID 114 (S): CA 63.694 63.694 61.644 2.050 RESID 114 (S): CB 62.035 62.035 63.143 -1.108 RESID 114 (S): H 7.843 7.843 7.494 0.349 RESID 115 (V): N 121.112 121.112 122.403 -1.291 RESID 115 (V): HA 3.165 3.165 3.410 -0.245 RESID 115 (V): C 175.578 175.578 177.885 -2.307 RESID 115 (V): CA 66.823 66.823 66.000 0.823 RESID 115 (V): CB 31.518 31.518 30.493 1.025 RESID 115 (V): H 7.258 7.258 7.954 -0.696 RESID 116 (D): N 122.079 122.079 122.441 -0.362 RESID 116 (D): HA 4.394 4.394 4.272 0.122 RESID 116 (D): C 177.940 177.940 177.070 0.870 RESID 116 (D): CA 57.524 57.524 57.157 0.367 RESID 116 (D): CB 41.438 41.438 40.847 0.591 RESID 116 (D): H 8.130 8.130 8.311 -0.181 RESID 117 (K): N 115.679 115.679 117.523 -1.844 RESID 117 (K): HA 4.457 4.457 4.312 0.145 RESID 117 (K): C 175.154 175.154 175.329 -0.175 RESID 117 (K): CA 55.119 55.119 55.354 -0.235 RESID 117 (K): CB 31.742 31.742 31.462 0.280 RESID 117 (K): H 7.784 7.784 7.622 0.162 RESID 118 (E): N 113.466 113.466 114.529 -1.063 RESID 118 (E): HA 4.017 4.017 3.849 0.168 RESID 118 (E): C 176.099 176.099 175.618 0.481 RESID 118 (E): CA 58.048 58.048 57.406 0.643 RESID 118 (E): CB 26.576 26.576 27.008 -0.432 RESID 118 (E): H 7.853 7.853 7.983 -0.130 RESID 119 (M): N 119.276 119.276 117.410 1.866 RESID 119 (M): HA 4.835 4.835 4.629 0.206 RESID 119 (M): C 176.788 176.788 176.516 0.272 RESID 119 (M): CA 53.897 53.897 54.331 -0.434 RESID 119 (M): CB 33.223 33.223 32.771 0.452 RESID 119 (M): H 8.730 8.730 8.219 0.511 RESID 120 (Q): N 119.394 119.394 119.612 -0.218 RESID 120 (Q): HA 3.458 3.458 3.674 -0.216 RESID 120 (Q): C 177.221 177.221 177.129 0.092 RESID 120 (Q): CA 60.119 60.119 58.424 1.695 RESID 120 (Q): CB 27.740 27.740 26.945 0.795 RESID 120 (Q): H 8.922 8.922 8.262 0.660 RESID 121 (V): N 118.291 118.291 115.224 3.067 RESID 121 (V): HA 4.065 4.065 3.857 0.208 RESID 121 (V): C 177.440 177.440 176.805 0.635 RESID 121 (V): CA 63.567 63.567 64.173 -0.606 RESID 121 (V): CB 31.508 31.508 30.964 0.544 RESID 121 (V): H 7.959 7.959 7.631 0.328 RESID 122 (L): N 116.050 116.050 120.479 -4.429 RESID 122 (L): HA 3.890 3.890 4.211 -0.321 RESID 122 (L): C 177.909 177.909 179.076 -1.167 RESID 122 (L): CA 55.921 55.921 56.786 -0.865 RESID 122 (L): CB 41.909 41.909 39.689 2.220 RESID 122 (L): H 8.003 8.003 7.970 0.033 RESID 123 (V): N 119.994 119.994 118.927 1.067 RESID 123 (V): HA 3.343 3.343 3.618 -0.275 RESID 123 (V): C 176.881 176.881 178.086 -1.205 RESID 123 (V): CA 68.195 68.195 67.508 0.687 RESID 123 (V): CB 31.126 31.126 31.362 -0.236 RESID 123 (V): H 7.433 7.433 7.305 0.128 RESID 124 (S): N 110.534 110.534 113.252 -2.718 RESID 124 (S): HA 3.924 3.924 4.383 -0.459 RESID 124 (S): C 177.355 177.355 176.726 0.629 RESID 124 (S): CA 61.195 61.195 60.972 0.223 RESID 124 (S): CB 62.466 62.466 63.180 -0.714 RESID 124 (S): H 8.579 8.579 7.847 0.732 RESID 125 (R): N 121.901 121.901 122.964 -1.063 RESID 125 (R): HA 3.604 3.604 4.128 -0.524 RESID 125 (R): C 175.053 175.053 178.768 -3.715 RESID 125 (R): CA 58.541 58.541 59.250 -0.709 RESID 125 (R): CB 29.283 29.283 30.213 -0.930 RESID 125 (R): H 6.537 6.537 7.295 -0.758 RESID 126 (I): N 118.185 118.185 120.130 -1.945 RESID 126 (I): HA 2.754 2.754 3.683 -0.929 RESID 126 (I): C 177.944 177.944 177.822 0.122 RESID 126 (I): CA 65.013 65.013 65.737 -0.724 RESID 126 (I): CB 38.037 38.037 37.580 0.457 RESID 126 (I): H 8.138 8.138 8.698 -0.560 RESID 127 (A): N 118.582 118.582 121.442 -2.860 RESID 127 (A): HA 3.847 3.847 4.009 -0.162 RESID 127 (A): C 179.165 179.165 179.357 -0.192 RESID 127 (A): CA 55.139 55.139 54.947 0.192 RESID 127 (A): CB 18.756 18.756 18.124 0.632 RESID 127 (A): H 7.372 7.372 7.696 -0.324 RESID 128 (A): N 120.589 120.589 122.507 -1.918 RESID 128 (A): HA 4.181 4.181 3.995 0.186 RESID 128 (A): C 180.820 180.820 179.373 1.447 RESID 128 (A): CA 55.222 55.222 55.200 0.022 RESID 128 (A): CB 17.855 17.855 18.276 -0.421 RESID 128 (A): H 7.119 7.119 7.704 -0.585 RESID 129 (W): N 121.711 121.711 118.782 2.929 RESID 129 (W): HA 4.743 4.743 4.309 0.434 RESID 129 (W): C 181.445 181.445 179.022 2.423 RESID 129 (W): CA 57.997 57.997 61.271 -3.274 RESID 129 (W): CB 28.592 28.592 28.793 -0.201 RESID 129 (W): H 8.934 8.934 8.116 0.818 RESID 130 (M): N 117.930 117.930 119.065 -1.135 RESID 130 (M): HA 4.382 4.382 4.434 -0.052 RESID 130 (M): C 177.758 177.758 178.740 -0.982 RESID 130 (M): CA 60.286 60.286 59.978 0.308 RESID 130 (M): CB 35.403 35.403 32.401 3.002 RESID 130 (M): H 9.051 9.051 8.801 0.250 RESID 131 (A): N 121.765 121.765 121.437 0.328 RESID 131 (A): HA 4.042 4.042 4.219 -0.177 RESID 131 (A): C 179.025 179.025 179.775 -0.750 RESID 131 (A): CA 56.362 56.362 55.192 1.170 RESID 131 (A): CB 17.704 17.704 18.341 -0.637 RESID 131 (A): H 8.563 8.563 8.125 0.438 RESID 132 (T): N 115.132 115.132 117.282 -2.150 RESID 132 (T): HA 4.081 4.081 3.965 0.117 RESID 132 (T): C 176.164 176.164 176.290 -0.126 RESID 132 (T): CA 67.292 67.292 67.610 -0.318 RESID 132 (T): CB 69.246 69.246 68.905 0.341 RESID 132 (T): H 8.756 8.756 8.268 0.488 RESID 133 (Y): N 122.937 122.937 123.689 -0.752 RESID 133 (Y): HA 4.181 4.181 4.338 -0.157 RESID 133 (Y): C 179.166 179.166 177.525 1.641 RESID 133 (Y): CA 63.809 63.809 62.037 1.772 RESID 133 (Y): CB 39.222 39.222 38.514 0.708 RESID 133 (Y): H 8.286 8.286 8.669 -0.383 RESID 134 (L): N 119.448 119.448 120.072 -0.624 RESID 134 (L): HA 3.861 3.861 3.798 0.063 RESID 134 (L): C 177.704 177.704 178.694 -0.990 RESID 134 (L): CA 59.294 59.294 58.160 1.134 RESID 134 (L): CB 42.794 42.794 41.996 0.798 RESID 134 (L): H 8.719 8.719 8.449 0.270 RESID 135 (N): N 116.570 116.570 118.752 -2.182 RESID 135 (N): HA 4.351 4.351 4.483 -0.132 RESID 135 (N): C 176.527 176.527 177.141 -0.614 RESID 135 (N): CA 56.669 56.669 56.835 -0.166 RESID 135 (N): CB 39.248 39.248 38.403 0.845 RESID 135 (N): H 8.496 8.496 8.649 -0.153 RESID 136 (D): N 115.542 115.542 118.057 -2.515 RESID 136 (D): HA 4.359 4.359 4.503 -0.144 RESID 136 (D): C 177.386 177.386 177.909 -0.523 RESID 136 (D): CA 56.382 56.382 56.342 0.040 RESID 136 (D): CB 40.841 40.841 41.376 -0.535 RESID 136 (D): H 8.573 8.573 8.424 0.149 RESID 137 (H): N 113.432 113.432 117.234 -3.802 RESID 137 (H): HA 4.582 4.582 4.429 0.153 RESID 137 (H): C 175.878 175.878 177.015 -1.137 RESID 137 (H): CA 56.628 56.628 58.753 -2.125 RESID 137 (H): CB 30.913 30.913 31.092 -0.179 RESID 137 (H): H 7.957 7.957 8.000 -0.043 RESID 138 (L): N 117.772 117.772 120.395 -2.623 RESID 138 (L): HA 4.454 4.454 4.236 0.218 RESID 138 (L): C 177.099 177.099 178.227 -1.128 RESID 138 (L): CA 55.938 55.938 56.069 -0.131 RESID 138 (L): CB 43.158 43.158 41.655 1.503 RESID 138 (L): H 7.235 7.235 7.547 -0.312 RESID 139 (E): N 121.781 121.781 120.174 1.607 RESID 139 (E): HA 4.278 4.278 3.942 0.336 RESID 139 (E): CA 60.970 60.970 62.201 -1.231 RESID 139 (E): CB 27.733 27.733 28.076 -0.343 RESID 139 (E): H 8.691 8.691 8.760 -0.069 RESID 140 (P): HA 4.213 4.213 4.128 0.085 RESID 140 (P): C 179.202 179.202 178.362 0.840 RESID 140 (P): CA 66.515 66.515 65.684 0.831 RESID 140 (P): CB 30.826 30.826 31.233 -0.407 RESID 141 (W): N 117.988 117.988 119.132 -1.144 RESID 141 (W): HA 3.845 3.845 4.225 -0.380 RESID 141 (W): C 179.330 179.330 178.492 0.838 RESID 141 (W): CA 62.305 62.305 60.226 2.079 RESID 141 (W): CB 28.901 28.901 29.264 -0.363 RESID 141 (W): H 7.126 7.126 7.461 -0.335 RESID 142 (I): N 122.780 122.780 118.764 4.016 RESID 142 (I): HA 2.866 2.866 3.370 -0.504 RESID 142 (I): C 179.071 179.071 178.837 0.234 RESID 142 (I): CA 66.268 66.268 65.407 0.861 RESID 142 (I): CB 38.412 38.412 37.619 0.793 RESID 142 (I): H 8.451 8.451 8.699 -0.248 RESID 143 (Q): N 116.654 116.654 117.618 -0.964 RESID 143 (Q): HA 3.921 3.921 3.957 -0.036 RESID 143 (Q): C 179.269 179.269 179.153 0.116 RESID 143 (Q): CA 58.567 58.567 58.199 0.368 RESID 143 (Q): CB 28.166 28.166 27.601 0.566 RESID 143 (Q): H 8.579 8.579 8.290 0.289 RESID 144 (E): N 119.086 119.086 119.486 -0.400 RESID 144 (E): HA 4.118 4.118 4.080 0.038 RESID 144 (E): C 176.687 176.687 177.294 -0.607 RESID 144 (E): CA 57.752 57.752 58.431 -0.679 RESID 144 (E): CB 30.029 30.029 28.844 1.185 RESID 144 (E): H 7.515 7.515 8.029 -0.514 RESID 145 (N): N 117.324 117.324 114.934 2.390 RESID 145 (N): HA 4.480 4.480 4.843 -0.363 RESID 145 (N): C 173.814 173.814 175.129 -1.315 RESID 145 (N): CA 53.672 53.672 52.968 0.704 RESID 145 (N): CB 38.365 38.365 39.467 -1.102 RESID 145 (N): H 7.157 7.157 7.910 -0.753 RESID 146 (G): N 105.257 105.257 107.498 -2.241 RESID 146 (G): C 176.096 176.096 173.901 2.195 RESID 146 (G): CA 45.781 45.781 44.969 0.812 RESID 146 (G): H 7.477 7.477 7.999 -0.522 RESID 147 (G): N 108.817 108.817 106.813 2.004 RESID 147 (G): C 173.415 173.415 174.181 -0.766 RESID 147 (G): CA 44.737 44.737 44.475 0.262 RESID 147 (G): H 8.591 8.591 7.517 1.074 RESID 148 (W): N 118.448 118.448 120.784 -2.336 RESID 148 (W): HA 4.475 4.475 4.461 0.014 RESID 148 (W): C 178.505 178.505 177.448 1.057 RESID 148 (W): CA 60.582 60.582 61.490 -0.908 RESID 148 (W): CB 29.869 29.869 29.477 0.392 RESID 148 (W): H 8.760 8.760 8.501 0.259 RESID 149 (D): N 118.019 118.019 116.670 1.349 RESID 149 (D): HA 4.447 4.447 4.484 -0.037 RESID 149 (D): C 179.704 179.704 177.815 1.889 RESID 149 (D): CA 57.923 57.923 57.189 0.734 RESID 149 (D): CB 40.560 40.560 39.240 1.320 RESID 149 (D): H 8.884 8.884 8.658 0.226 RESID 150 (T): N 117.895 117.895 115.967 1.928 RESID 150 (T): HA 4.013 4.013 4.365 -0.352 RESID 150 (T): C 174.999 174.999 176.260 -1.261 RESID 150 (T): CA 66.716 66.716 65.565 1.151 RESID 150 (T): CB 68.405 68.405 68.449 -0.044 RESID 150 (T): H 7.629 7.629 8.120 -0.491 RESID 151 (F): N 122.344 122.344 122.656 -0.312 RESID 151 (F): HA 3.122 3.122 4.374 -1.252 RESID 151 (F): C 176.998 176.998 177.068 -0.070 RESID 151 (F): CA 62.525 62.525 62.150 0.375 RESID 151 (F): CB 38.307 38.307 39.099 -0.791 RESID 151 (F): H 6.603 6.603 7.939 -1.336 RESID 152 (V): N 118.294 118.294 117.951 0.343 RESID 152 (V): HA 3.101 3.101 3.762 -0.661 RESID 152 (V): C 178.490 178.490 177.197 1.293 RESID 152 (V): CA 67.028 67.028 65.041 1.987 RESID 152 (V): CB 31.872 31.872 31.899 -0.027 RESID 152 (V): H 8.111 8.111 7.504 0.607 RESID 153 (E): N 121.030 121.030 120.575 0.455 RESID 153 (E): HA 3.919 3.919 4.001 -0.082 RESID 153 (E): C 178.373 178.373 177.571 0.802 RESID 153 (E): CA 59.578 59.578 59.148 0.430 RESID 153 (E): CB 29.661 29.661 29.463 0.198 RESID 153 (E): H 7.620 7.620 7.992 -0.372 RESID 154 (L): N 116.604 116.604 116.494 0.110 RESID 154 (L): HA 4.047 4.047 4.033 0.014 RESID 154 (L): C 178.629 178.629 177.716 0.913 RESID 154 (L): CA 56.711 56.711 55.917 0.794 RESID 154 (L): CB 44.812 44.812 42.856 1.956 RESID 154 (L): H 7.638 7.638 7.073 0.565 RESID 155 (Y): N 114.594 114.594 116.378 -1.784 RESID 155 (Y): HA 4.191 4.191 4.569 -0.378 RESID 155 (Y): C 176.318 176.318 175.807 0.511 RESID 155 (Y): CA 59.639 59.639 56.730 2.909 RESID 155 (Y): CB 39.265 39.265 37.503 1.762 RESID 155 (Y): H 8.410 8.410 8.205 0.205 RESID 156 (G): N 109.181 109.181 108.140 1.041 RESID 156 (G): C 173.651 173.651 173.600 0.051 RESID 156 (G): CA 45.568 45.568 44.389 1.179 RESID 156 (G): H 8.291 8.291 7.393 0.898 RESID 157 (N): N 118.723 118.723 118.453 0.270 RESID 157 (N): HA 4.643 4.643 4.508 0.135 RESID 157 (N): C 175.375 175.375 176.501 -1.126 RESID 157 (N): CA 53.565 53.565 54.381 -0.816 RESID 157 (N): CB 38.873 38.873 39.102 -0.229 RESID 157 (N): H 8.696 8.696 8.585 0.111 RESID 158 (N): N 119.472 119.472 126.358 -6.886 RESID 158 (N): HA 4.646 4.646 4.369 0.277 RESID 158 (N): C 178.083 178.083 176.740 1.343 RESID 158 (N): CA 53.748 53.748 56.593 -2.845 RESID 158 (N): CB 39.095 39.095 38.729 0.366 RESID 158 (N): H 8.624 8.624 9.738 -1.114 RESID 159 (A): N 123.431 123.431 120.866 2.565 RESID 159 (A): HA 4.169 4.169 4.124 0.045 RESID 159 (A): C 175.014 175.014 178.755 -3.741 RESID 159 (A): CA 53.813 53.813 54.551 -0.738 RESID 159 (A): CB 19.155 19.155 18.284 0.871 RESID 159 (A): H 8.122 8.122 7.997 0.125 RESID 160 (A): N 121.756 121.756 120.369 1.387 RESID 160 (A): HA 4.244 4.244 4.244 0.000 RESID 160 (A): C 177.689 177.689 179.372 -1.683 RESID 160 (A): CA 53.292 53.292 54.083 -0.791 RESID 160 (A): CB 18.921 18.921 18.881 0.040 RESID 160 (A): H 8.267 8.267 7.658 0.609 RESID 161 (A): N 122.470 122.470 122.035 0.435 RESID 161 (A): HA 4.182 4.182 3.986 0.196 RESID 161 (A): C 178.467 178.467 179.698 -1.231 RESID 161 (A): CA 53.662 53.662 54.991 -1.329 RESID 161 (A): CB 19.216 19.216 18.338 0.878 RESID 161 (A): H 8.016 8.016 8.115 -0.099 RESID 162 (E): N 118.796 118.796 116.932 1.864 RESID 162 (E): HA 4.175 4.175 4.048 0.127 RESID 162 (E): C 177.015 177.015 178.872 -1.857 RESID 162 (E): CA 57.700 57.700 58.936 -1.236 RESID 162 (E): CB 29.955 29.955 29.560 0.395 RESID 162 (E): H 8.317 8.317 8.839 -0.522 RESID 163 (S): N 115.527 115.527 115.699 -0.172 RESID 163 (S): HA 4.379 4.379 4.257 0.122 RESID 163 (S): C 174.861 174.861 176.339 -1.478 RESID 163 (S): CA 59.413 59.413 60.947 -1.534 RESID 163 (S): CB 63.569 63.569 62.931 0.638 RESID 163 (S): H 8.153 8.153 7.638 0.515 RESID 164 (R): N 122.191 122.191 118.175 4.016 RESID 164 (R): HA 4.324 4.324 4.468 -0.144 RESID 164 (R): CA 56.755 56.755 56.805 -0.050 RESID 164 (R): CB 30.636 30.636 30.206 0.430 RESID 164 (R): H 8.052 8.052 7.643 0.409 RESID 165 (K): N 121.375 121.375 120.643 0.732 RESID 165 (K): HA 4.254 4.254 4.384 -0.130 RESID 165 (K): CA 57.334 57.334 57.854 -0.520 RESID 165 (K): CB 32.996 32.996 33.095 -0.099 RESID 165 (K): H 8.153 8.153 7.508 0.645 RESID 166 (G): N 109.574 109.574 108.123 1.451 RESID 166 (G): C 176.210 176.210 175.763 0.447 RESID 166 (G): CA 45.768 45.768 46.525 -0.757 RESID 166 (G): H 8.467 8.467 8.733 -0.266 RESID 167 (Q): N 119.816 119.816 120.598 -0.782 RESID 167 (Q): HA 4.315 4.315 3.977 0.338 RESID 167 (Q): CA 56.242 56.242 58.304 -2.062 RESID 167 (Q): CB 29.532 29.532 27.587 1.945 RESID 167 (Q): H 8.156 8.156 8.040 0.116 RESID 168 (E): N 121.814 121.814 120.464 1.350 RESID 168 (E): HA 4.221 4.221 4.310 -0.089 RESID 168 (E): CA 57.379 57.379 57.255 0.124 RESID 168 (E): CB 30.090 30.090 29.424 0.666 RESID 168 (E): H 8.551 8.551 7.533 1.018 RESID 169 (R): N 121.365 121.365 118.862 2.503 RESID 169 (R): HA 4.424 4.424 4.105 0.319 RESID 169 (R): CA 56.261 56.261 58.232 -1.971 RESID 169 (R): CB 30.948 30.948 30.092 0.856 RESID 169 (R): H 8.300 8.300 8.036 0.264 RESID 170 (L): N 123.133 123.133 118.006 5.127 RESID 170 (L): HA 4.305 4.305 4.191 0.114 RESID 170 (L): CA 55.390 55.390 56.418 -1.028 RESID 170 (L): CB 42.448 42.448 42.165 0.283 RESID 170 (L): H 8.194 8.194 7.644 0.550 N HA C CA CB H RESID 4 (S): 1.242 0.318 1.307 -1.306 0.930 -0.045 RESID 5 (N): 3.708 -0.025 -0.365 1.328 0.863 0.999 RESID 6 (R): -0.894 -0.116 -0.466 0.966 ----- 0.401 RESID 7 (E): -1.842 0.018 0.526 -0.152 0.505 0.378 RESID 8 (L): 1.042 0.014 -0.495 0.403 1.340 0.390 RESID 9 (V): 0.130 -0.111 1.694 2.190 0.935 0.456 RESID 10 (V): -3.179 -0.450 1.189 -0.352 0.575 -0.152 RESID 11 (D): 2.117 -0.123 -1.393 1.568 2.548 -0.320 RESID 12 (F): -0.076 -0.467 0.876 2.411 0.417 0.639 RESID 13 (L): -3.721 0.187 0.880 -0.452 0.188 0.708 RESID 14 (S): 0.213 0.082 0.812 1.327 -0.533 0.125 RESID 15 (Y): 3.791 0.189 1.586 -0.117 -0.309 0.899 RESID 16 (K): 0.105 0.048 1.388 -0.402 -2.079 0.628 RESID 17 (L): -1.210 0.059 -1.473 0.877 -0.138 0.591 RESID 18 (S): 4.027 0.514 2.397 1.031 -0.095 0.713 RESID 19 (Q): 4.051 -0.108 0.040 0.722 0.313 -0.102 RESID 20 (K): -1.277 -0.060 -1.922 -2.037 -0.607 -0.356 RESID 21 (G): -0.800 ----- 0.135 0.563 ----- -0.294 RESID 22 (Y): 1.298 0.301 0.592 -0.353 -0.470 -0.572 RESID 23 (S): 1.157 0.371 0.234 0.918 0.451 0.445 RESID 24 (W): -0.678 -0.259 -0.109 0.498 0.987 0.088 RESID 25 (S): -3.133 0.841 -0.233 1.273 1.002 0.159 RESID 26 (Q): 1.557 -0.076 -0.306 -0.621 0.398 -0.548 RESID 27 (F): -0.535 0.084 -0.774 -1.293 0.129 -0.132 RESID 28 (S): -0.582 -0.417 0.163 0.280 -0.662 -0.562 RESID 29 (D): -0.851 -0.165 -0.792 0.017 0.031 -0.416 RESID 30 (V): -0.553 0.356 -1.049 -3.491 1.637 0.242 RESID 31 (E): 7.320 -0.397 -1.967 -0.387 1.280 -0.303 RESID 32 (E): 2.656 0.189 -1.164 -2.044 0.795 0.095 RESID 33 (N): 3.925 -0.118 -1.020 -0.562 -0.925 0.648 RESID 34 (R): 0.270 -0.189 1.441 -0.049 -0.103 0.118 RESID 35 (T): 3.754 -0.636 0.159 1.694 -1.613 0.071 RESID 36 (E): -3.680 0.068 -0.919 -1.625 0.516 -1.188 RESID 37 (A): 3.255 -0.014 ----- 0.277 -0.272 0.579 RESID 38 (P): ----- 0.062 0.925 0.794 -0.126 ----- RESID 39 (E): 4.429 0.168 1.205 0.229 1.185 0.108 RESID 40 (G): 3.213 ----- 0.421 0.928 ----- 0.911 RESID 41 (T): -3.573 0.174 -0.138 -1.505 0.785 -0.111 RESID 42 (E): 2.425 0.002 -0.699 -0.422 0.514 0.021 RESID 43 (S): -1.421 0.491 -0.482 -2.126 1.743 -0.092 RESID 44 (E): -0.974 0.087 -0.331 -0.350 0.148 -0.277 RESID 45 (A): 0.574 -0.063 0.968 0.290 0.195 0.621 RESID 46 (V): 0.175 -0.396 -0.503 0.751 -0.144 0.221 RESID 47 (K): -0.590 -0.068 0.077 0.466 0.900 -1.084 RESID 48 (Q): -2.744 -0.364 -0.946 0.779 -0.074 0.504 RESID 49 (A): -1.971 0.023 -0.124 0.301 0.035 -0.466 RESID 50 (L): 0.920 -0.046 0.410 0.598 0.873 0.203 RESID 51 (R): 0.746 -0.722 -0.061 2.224 1.301 0.264 RESID 52 (E): -4.653 -0.014 1.175 0.264 0.322 0.278 RESID 53 (A): 2.426 0.104 1.405 0.729 0.237 0.565 RESID 54 (G): -0.071 ----- 0.547 -0.156 ----- 0.737 RESID 55 (D): 2.341 -0.096 0.447 0.168 -1.155 0.119 RESID 56 (E): 3.654 0.107 -0.055 0.772 0.074 0.058 RESID 57 (F): 2.657 -0.196 -0.074 1.006 1.108 1.189 RESID 58 (E): -1.348 0.617 -0.878 0.634 0.326 0.039 RESID 59 (L): 2.892 0.020 0.683 0.126 0.844 0.222 RESID 60 (R): -2.041 -0.233 ----- -0.095 0.066 0.235 RESID 64 (A): 1.207 -0.153 ----- -0.232 0.148 0.150 RESID 65 (F): -2.722 ----- -0.594 ----- 0.696 -0.914 RESID 66 (S): 2.482 0.341 -0.544 1.304 0.258 0.359 RESID 67 (D): 0.469 0.220 -0.894 -1.181 -0.203 0.663 RESID 68 (L): 3.386 -0.116 1.123 1.362 1.668 0.666 RESID 69 (T): -1.712 -0.061 1.489 0.352 -0.162 1.661 RESID 70 (S): 1.107 0.322 2.699 0.205 -0.157 0.148 RESID 71 (Q): -0.059 -0.177 -0.608 0.404 ----- 0.160 RESID 72 (L): -1.766 0.080 ----- -2.026 -0.476 -0.526 RESID 73 (H): 4.946 0.090 0.829 -0.081 0.339 -0.645 RESID 74 (I): -2.937 -0.162 -0.076 0.653 1.995 0.586 RESID 75 (T): -8.320 0.104 ----- 0.272 0.379 -0.726 RESID 76 (P): ----- 0.188 ----- 3.773 -0.498 ----- RESID 77 (G): ----- ----- -0.688 -1.442 ----- ----- RESID 78 (T): -5.059 0.750 0.401 -1.535 2.158 -0.327 RESID 79 (A): 0.952 -0.194 -0.328 2.728 2.518 -0.404 RESID 80 (Y): -1.129 -1.496 -0.430 0.993 -1.246 0.602 RESID 81 (Q): 0.409 -0.070 1.191 1.279 -0.704 0.664 RESID 82 (S): -1.797 0.039 -1.705 0.984 -0.245 0.343 RESID 83 (F): 0.106 -0.359 -1.144 3.103 0.731 -0.448 RESID 84 (E): -2.122 0.002 -0.637 -0.747 1.318 0.899 RESID 85 (Q): -0.335 -0.071 0.592 0.663 0.215 0.006 RESID 86 (V): -0.876 -0.807 -0.371 1.896 0.171 0.612 RESID 87 (V): -2.314 -0.132 0.183 1.601 -0.049 -0.124 RESID 88 (N): -1.615 -0.329 1.167 -1.688 -1.361 0.064 RESID 89 (E): -2.775 0.027 -1.660 -0.461 0.807 -0.596 RESID 90 (L): 4.038 -0.344 -1.609 0.763 0.881 -0.177 RESID 91 (F): -7.218 0.816 -0.153 -2.411 -1.592 -0.549 RESID 92 (R): 3.613 0.675 0.385 2.108 0.496 -0.504 RESID 93 (D): -6.103 0.248 0.048 -1.275 -1.050 0.897 RESID 94 (G): -0.002 ----- -2.983 0.261 ----- -0.071 RESID 95 (V): -5.316 -0.032 -0.562 -0.488 5.520 0.054 RESID 96 (N): -7.991 -1.193 -1.963 1.226 -1.398 -1.537 RESID 97 (W): -2.480 -0.632 0.312 -1.061 2.266 -0.773 RESID 98 (G): 1.180 ----- 1.329 1.760 ----- -0.115 RESID 99 (R): -1.105 -0.262 -0.289 2.045 2.839 0.241 RESID 100 (I): 0.661 0.099 0.164 2.445 -0.005 0.547 RESID 101 (V): 1.625 -0.149 0.633 1.118 0.172 1.329 RESID 102 (A): 1.712 -0.892 -1.620 0.167 1.348 0.786 RESID 103 (F): -1.000 -0.247 -0.497 -0.431 -0.126 -0.069 RESID 104 (F): 2.805 -0.411 0.831 4.137 -0.726 -0.454 RESID 105 (S): -2.435 2.116 1.453 1.972 0.614 0.463 RESID 106 (F): 2.032 0.040 -1.579 0.264 0.043 0.415 RESID 107 (G): -0.035 ----- 0.573 1.524 ----- -0.245 RESID 108 (G): -2.220 ----- -1.333 1.417 ----- 1.211 RESID 109 (A): 0.497 0.068 1.983 0.603 0.194 0.261 RESID 110 (L): -1.163 -0.030 1.132 0.051 1.750 0.732 RESID 111 (C): 0.894 -0.109 -0.986 0.900 -0.655 0.485 RESID 112 (V): -1.322 -0.172 -0.977 1.118 0.815 0.612 RESID 113 (E): 1.388 0.091 -0.681 1.369 1.253 -0.225 RESID 114 (S): -1.519 -0.385 -0.392 2.050 -1.108 0.349 RESID 115 (V): -1.291 -0.245 -2.307 0.823 1.025 -0.696 RESID 116 (D): -0.362 0.122 0.870 0.367 0.591 -0.181 RESID 117 (K): -1.844 0.145 -0.175 -0.235 0.280 0.162 RESID 118 (E): -1.063 0.168 0.481 0.643 -0.432 -0.130 RESID 119 (M): 1.866 0.206 0.272 -0.434 0.452 0.511 RESID 120 (Q): -0.218 -0.216 0.092 1.695 0.795 0.660 RESID 121 (V): 3.067 0.208 0.635 -0.606 0.544 0.328 RESID 122 (L): -4.429 -0.321 -1.167 -0.865 2.220 0.033 RESID 123 (V): 1.067 -0.275 -1.205 0.687 -0.236 0.128 RESID 124 (S): -2.718 -0.459 0.629 0.223 -0.714 0.732 RESID 125 (R): -1.063 -0.524 -3.715 -0.709 -0.930 -0.758 RESID 126 (I): -1.945 -0.929 0.122 -0.724 0.457 -0.560 RESID 127 (A): -2.860 -0.162 -0.192 0.192 0.632 -0.324 RESID 128 (A): -1.918 0.186 1.447 0.022 -0.421 -0.585 RESID 129 (W): 2.929 0.434 2.423 -3.274 -0.201 0.818 RESID 130 (M): -1.135 -0.052 -0.982 0.308 3.002 0.250 RESID 131 (A): 0.328 -0.177 -0.750 1.170 -0.637 0.438 RESID 132 (T): -2.150 0.117 -0.126 -0.318 0.341 0.488 RESID 133 (Y): -0.752 -0.157 1.641 1.772 0.708 -0.383 RESID 134 (L): -0.624 0.063 -0.990 1.134 0.798 0.270 RESID 135 (N): -2.182 -0.132 -0.614 -0.166 0.845 -0.153 RESID 136 (D): -2.515 -0.144 -0.523 0.040 -0.535 0.149 RESID 137 (H): -3.802 0.153 -1.137 -2.125 -0.179 -0.043 RESID 138 (L): -2.623 0.218 -1.128 -0.131 1.503 -0.312 RESID 139 (E): 1.607 0.336 ----- -1.231 -0.343 -0.069 RESID 140 (P): ----- 0.085 0.840 0.831 -0.407 ----- RESID 141 (W): -1.144 -0.380 0.838 2.079 -0.363 -0.335 RESID 142 (I): 4.016 -0.504 0.234 0.861 0.793 -0.248 RESID 143 (Q): -0.964 -0.036 0.116 0.368 0.566 0.289 RESID 144 (E): -0.400 0.038 -0.607 -0.679 1.185 -0.514 RESID 145 (N): 2.390 -0.363 -1.315 0.704 -1.102 -0.753 RESID 146 (G): -2.241 ----- 2.195 0.812 ----- -0.522 RESID 147 (G): 2.004 ----- -0.766 0.262 ----- 1.074 RESID 148 (W): -2.336 0.014 1.057 -0.908 0.392 0.259 RESID 149 (D): 1.349 -0.037 1.889 0.734 1.320 0.226 RESID 150 (T): 1.928 -0.352 -1.261 1.151 -0.044 -0.491 RESID 151 (F): -0.312 -1.252 -0.070 0.375 -0.791 -1.336 RESID 152 (V): 0.343 -0.661 1.293 1.987 -0.027 0.607 RESID 153 (E): 0.455 -0.082 0.802 0.430 0.198 -0.372 RESID 154 (L): 0.110 0.014 0.913 0.794 1.956 0.565 RESID 155 (Y): -1.784 -0.378 0.511 2.909 1.762 0.205 RESID 156 (G): 1.041 ----- 0.051 1.179 ----- 0.898 RESID 157 (N): 0.270 0.135 -1.126 -0.816 -0.229 0.111 RESID 158 (N): -6.886 0.277 1.343 -2.845 0.366 -1.114 RESID 159 (A): 2.565 0.045 -3.741 -0.738 0.871 0.125 RESID 160 (A): 1.387 0.000 -1.683 -0.791 0.040 0.609 RESID 161 (A): 0.435 0.196 -1.231 -1.329 0.878 -0.099 RESID 162 (E): 1.864 0.127 -1.857 -1.236 0.395 -0.522 RESID 163 (S): -0.172 0.122 -1.478 -1.534 0.638 0.515 RESID 164 (R): 4.016 -0.144 ----- -0.050 0.430 0.409 RESID 165 (K): 0.732 -0.130 ----- -0.520 -0.099 0.645 RESID 166 (G): 1.451 ----- 0.447 -0.757 ----- -0.266 RESID 167 (Q): -0.782 0.338 ----- -2.062 1.945 0.116 RESID 168 (E): 1.350 -0.089 ----- 0.124 0.666 1.018 RESID 169 (R): 2.503 0.319 ----- -1.971 0.856 0.264 RESID 170 (L): 5.127 0.114 ----- -1.028 0.283 0.550 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 160 Average Difference: 0.104 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 176 Average Difference: 0.009 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 152 Average Difference: 0.075 +/- 1.141 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 164 Average Difference: -0.247 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.072 ppm Count: 151 Average Difference: -0.400 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 160 Average Difference: -0.112 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.235 0.140 RESID 3 (Q): C 176.529 176.529 176.879 -0.350 RESID 3 (Q): CA 56.755 56.755 56.821 -0.066 RESID 3 (Q): CB 29.317 29.317 28.561 0.756 RESID 4 (S): N 116.817 116.817 116.266 0.551 RESID 4 (S): HA 4.446 4.446 4.101 0.345 RESID 4 (S): C 176.098 176.098 175.364 0.734 RESID 4 (S): CA 59.147 59.147 60.840 -1.692 RESID 4 (S): CB 63.459 63.459 62.520 0.939 RESID 4 (S): H 8.641 8.641 8.408 0.233 RESID 5 (N): N 122.817 122.817 118.976 3.841 RESID 5 (N): HA 4.036 4.036 4.195 -0.159 RESID 5 (N): C 176.367 176.367 176.510 -0.143 RESID 5 (N): CA 56.222 56.222 54.320 1.902 RESID 5 (N): CB 38.469 38.469 37.615 0.854 RESID 5 (N): H 8.589 8.589 7.587 1.002 RESID 6 (R): N 120.088 120.088 121.499 -1.411 RESID 6 (R): HA 3.920 3.920 3.994 -0.074 RESID 6 (R): C 177.286 177.286 177.828 -0.542 RESID 6 (R): CA 59.911 59.911 59.054 0.857 RESID 6 (R): H 8.230 8.230 7.475 0.755 RESID 7 (E): N 117.907 117.907 119.453 -1.546 RESID 7 (E): HA 3.882 3.882 3.923 -0.041 RESID 7 (E): C 179.300 179.300 178.839 0.461 RESID 7 (E): CA 59.466 59.466 59.401 0.064 RESID 7 (E): CB 29.693 29.693 29.172 0.521 RESID 7 (E): H 7.975 7.975 7.789 0.186 RESID 8 (L): N 119.766 119.766 118.161 1.605 RESID 8 (L): HA 3.856 3.856 3.982 -0.126 RESID 8 (L): C 178.375 178.375 179.183 -0.808 RESID 8 (L): CA 58.251 58.251 58.017 0.234 RESID 8 (L): CB 42.104 42.104 40.645 1.459 RESID 8 (L): H 7.749 7.749 7.847 -0.098 RESID 9 (V): N 117.742 117.742 118.000 -0.258 RESID 9 (V): HA 3.665 3.665 3.761 -0.096 RESID 9 (V): C 179.838 179.838 178.246 1.592 RESID 9 (V): CA 67.818 67.818 65.965 1.853 RESID 9 (V): CB 32.498 32.498 31.206 1.292 RESID 9 (V): H 7.716 7.716 7.361 0.355 RESID 10 (V): N 117.760 117.760 120.987 -3.227 RESID 10 (V): HA 2.815 2.815 3.382 -0.567 RESID 10 (V): C 178.668 178.668 177.721 0.947 RESID 10 (V): CA 67.110 67.110 67.281 -0.171 RESID 10 (V): CB 31.467 31.467 31.347 0.120 RESID 10 (V): H 8.426 8.426 8.471 -0.045 RESID 11 (D): N 121.135 121.135 118.851 2.284 RESID 11 (D): HA 4.064 4.064 3.979 0.085 RESID 11 (D): C 177.488 177.488 178.163 -0.675 RESID 11 (D): CA 58.996 58.996 57.264 1.732 RESID 11 (D): CB 43.390 43.390 40.842 2.548 RESID 11 (D): H 8.192 8.192 8.374 -0.182 RESID 12 (F): N 120.222 120.222 119.925 0.297 RESID 12 (F): HA 3.963 3.963 4.393 -0.430 RESID 12 (F): C 178.008 178.008 177.020 0.988 RESID 12 (F): CA 63.432 63.432 61.143 2.289 RESID 12 (F): CB 40.081 40.081 39.250 0.831 RESID 12 (F): H 8.246 8.246 7.570 0.676 RESID 13 (L): N 116.847 116.847 120.523 -3.676 RESID 13 (L): HA 3.977 3.977 3.770 0.207 RESID 13 (L): C 179.511 179.511 178.709 0.802 RESID 13 (L): CA 58.421 58.421 58.429 -0.008 RESID 13 (L): CB 41.726 41.726 41.403 0.323 RESID 13 (L): H 8.918 8.918 8.286 0.632 RESID 14 (S): N 114.271 114.271 114.451 -0.180 RESID 14 (S): HA 4.272 4.272 4.142 0.130 RESID 14 (S): C 177.166 177.166 176.403 0.763 RESID 14 (S): CA 62.926 62.926 61.568 1.358 RESID 14 (S): CB 62.677 62.677 62.988 -0.311 RESID 14 (S): H 8.559 8.559 7.891 0.668 RESID 15 (Y): N 125.292 125.292 122.476 2.816 RESID 15 (Y): HA 4.389 4.389 4.110 0.279 RESID 15 (Y): C 178.269 178.269 177.226 1.043 RESID 15 (Y): CA 60.215 60.215 60.434 -0.219 RESID 15 (Y): CB 38.151 38.151 38.100 0.051 RESID 15 (Y): H 8.305 8.305 7.805 0.500 RESID 16 (K): N 120.173 120.173 117.919 2.254 RESID 16 (K): HA 3.804 3.804 3.756 0.048 RESID 16 (K): C 180.415 180.415 179.050 1.365 RESID 16 (K): CA 57.438 57.438 58.134 -0.696 RESID 16 (K): CB 30.037 30.037 32.172 -2.135 RESID 16 (K): H 8.264 8.264 7.716 0.548 RESID 17 (L): N 118.800 118.800 119.998 -1.198 RESID 17 (L): HA 4.058 4.058 4.206 -0.148 RESID 17 (L): C 177.105 177.105 178.985 -1.880 RESID 17 (L): CA 58.793 58.793 56.101 2.692 RESID 17 (L): CB 41.425 41.425 40.365 1.060 RESID 17 (L): H 8.693 8.693 7.880 0.813 RESID 18 (S): N 117.762 117.762 114.655 3.107 RESID 18 (S): HA 4.706 4.706 4.129 0.577 RESID 18 (S): C 178.503 178.503 175.932 2.571 RESID 18 (S): CA 61.704 61.704 61.547 0.157 RESID 18 (S): CB 62.859 62.859 63.197 -0.338 RESID 18 (S): H 8.437 8.437 7.685 0.752 RESID 19 (Q): N 122.817 122.817 117.721 5.096 RESID 19 (Q): HA 4.018 4.018 4.208 -0.190 RESID 19 (Q): C 177.172 177.172 176.924 0.248 RESID 19 (Q): CA 58.499 58.499 57.520 0.980 RESID 19 (Q): CB 28.990 28.990 28.533 0.457 RESID 19 (Q): H 7.652 7.652 7.627 0.025 RESID 20 (K): N 116.692 116.692 118.043 -1.351 RESID 20 (K): HA 4.425 4.425 4.493 -0.068 RESID 20 (K): C 175.539 175.539 177.391 -1.852 RESID 20 (K): CA 54.153 54.153 55.765 -1.612 RESID 20 (K): CB 32.916 32.916 33.751 -0.835 RESID 20 (K): H 7.266 7.266 7.682 -0.416 RESID 21 (G): N 105.457 105.457 106.977 -1.520 RESID 21 (G): C 174.021 174.021 173.884 0.137 RESID 21 (G): CA 45.456 45.456 45.158 0.298 RESID 21 (G): H 7.589 7.589 8.156 -0.567 RESID 22 (Y): N 119.668 119.668 119.219 0.449 RESID 22 (Y): HA 5.116 5.116 4.866 0.250 RESID 22 (Y): C 175.042 175.042 174.194 0.848 RESID 22 (Y): CA 55.437 55.437 57.135 -1.698 RESID 22 (Y): CB 41.219 41.219 42.456 -1.237 RESID 22 (Y): H 7.842 7.842 8.294 -0.452 RESID 23 (S): N 115.031 115.031 114.487 0.544 RESID 23 (S): HA 4.941 4.941 4.813 0.128 RESID 23 (S): C 174.557 174.557 174.489 0.068 RESID 23 (S): CA 56.706 56.706 55.565 1.141 RESID 23 (S): CB 65.093 65.093 65.006 0.087 RESID 23 (S): H 8.634 8.634 8.521 0.113 RESID 24 (W): N 127.808 127.808 128.136 -0.328 RESID 24 (W): HA 4.297 4.297 4.679 -0.382 RESID 24 (W): C 176.997 176.997 177.282 -0.285 RESID 24 (W): CA 60.593 60.593 59.941 0.651 RESID 24 (W): CB 30.889 30.889 29.828 1.061 RESID 24 (W): H 9.091 9.091 9.191 -0.100 RESID 25 (S): N 111.115 111.115 113.851 -2.736 RESID 25 (S): HA 4.079 4.079 3.295 0.784 RESID 25 (S): C 175.305 175.305 175.164 0.141 RESID 25 (S): CA 60.439 60.439 60.702 -0.263 RESID 25 (S): CB 62.973 62.973 62.145 0.828 RESID 25 (S): H 8.301 8.301 7.974 0.327 RESID 26 (Q): N 119.253 119.253 118.607 0.646 RESID 26 (Q): HA 3.857 3.857 3.832 0.025 RESID 26 (Q): C 176.318 176.318 176.703 -0.385 RESID 26 (Q): CA 57.258 57.258 57.742 -0.484 RESID 26 (Q): CB 28.738 28.738 28.222 0.516 RESID 26 (Q): H 7.478 7.478 7.957 -0.479 RESID 27 (F): N 115.735 115.735 114.386 1.349 RESID 27 (F): HA 4.603 4.603 4.679 -0.076 RESID 27 (F): C 174.852 174.852 175.586 -0.734 RESID 27 (F): CA 56.468 56.468 57.401 -0.933 RESID 27 (F): CB 40.305 40.305 40.463 -0.158 RESID 27 (F): H 7.221 7.221 7.290 -0.069 RESID 28 (S): N 113.528 113.528 114.245 -0.717 RESID 28 (S): HA 4.088 4.088 4.564 -0.476 RESID 28 (S): C 173.632 173.632 173.279 0.353 RESID 28 (S): CA 57.445 57.445 58.463 -1.018 RESID 28 (S): CB 63.955 63.955 64.726 -0.771 RESID 28 (S): H 7.161 7.161 7.603 -0.442 RESID 29 (D): N 122.859 122.859 122.246 0.613 RESID 29 (D): HA 4.590 4.590 4.979 -0.389 RESID 29 (D): C 176.298 176.298 177.780 -1.482 RESID 29 (D): CA 54.109 54.109 53.752 0.357 RESID 29 (D): CB 41.254 41.254 42.594 -1.340 RESID 29 (D): H 8.356 8.356 8.491 -0.135 RESID 30 (V): N 119.305 119.305 119.665 -0.360 RESID 30 (V): HA 4.093 4.093 3.708 0.385 RESID 30 (V): C 176.189 176.189 176.572 -0.383 RESID 30 (V): CA 62.422 62.422 66.154 -3.732 RESID 30 (V): CB 33.194 33.194 31.281 1.913 RESID 30 (V): H 7.967 7.967 7.668 0.299 RESID 31 (E): N 124.780 124.780 117.675 7.105 RESID 31 (E): HA 4.295 4.295 4.568 -0.273 RESID 31 (E): C 176.499 176.499 176.774 -0.275 RESID 31 (E): CA 56.578 56.578 56.310 0.268 RESID 31 (E): CB 30.343 30.343 29.777 0.566 RESID 31 (E): H 8.548 8.548 8.205 0.343 RESID 32 (E): N 122.420 122.420 119.956 2.464 RESID 32 (E): HA 4.233 4.233 4.055 0.178 RESID 32 (E): C 176.164 176.164 177.016 -0.852 RESID 32 (E): CA 56.665 56.665 58.848 -2.183 RESID 32 (E): CB 30.498 30.498 29.637 0.861 RESID 32 (E): H 8.457 8.457 7.885 0.572 RESID 33 (N): N 119.783 119.783 115.600 4.183 RESID 33 (N): HA 4.689 4.689 4.741 -0.052 RESID 33 (N): C 174.996 174.996 174.436 0.560 RESID 33 (N): CA 53.396 53.396 53.769 -0.373 RESID 33 (N): CB 38.999 38.999 39.645 -0.646 RESID 33 (N): H 8.529 8.529 7.934 0.595 RESID 34 (R): N 122.217 122.217 118.957 3.260 RESID 34 (R): HA 4.425 4.425 4.717 -0.292 RESID 34 (R): C 176.461 176.461 173.778 2.683 RESID 34 (R): CA 56.149 56.149 55.419 0.730 RESID 34 (R): CB 30.959 30.959 32.442 -1.483 RESID 34 (R): H 8.365 8.365 7.551 0.814 RESID 35 (T): N 115.986 115.986 114.616 1.370 RESID 35 (T): HA 4.328 4.328 4.897 -0.569 RESID 35 (T): C 174.409 174.409 174.503 -0.094 RESID 35 (T): CA 62.108 62.108 60.982 1.126 RESID 35 (T): CB 69.854 69.854 69.853 0.000 RESID 35 (T): H 8.300 8.300 8.518 -0.218 RESID 36 (E): N 123.177 123.177 126.229 -3.052 RESID 36 (E): HA 4.311 4.311 4.287 0.024 RESID 36 (E): C 175.637 175.637 176.370 -0.733 RESID 36 (E): CA 56.354 56.354 56.210 0.144 RESID 36 (E): CB 30.431 30.431 29.301 1.130 RESID 36 (E): H 8.423 8.423 8.906 -0.483 RESID 37 (A): N 126.240 126.240 125.247 0.993 RESID 37 (A): HA 4.611 4.611 4.415 0.196 RESID 37 (A): CA 50.603 50.603 51.068 -0.465 RESID 37 (A): CB 18.656 18.656 18.404 0.252 RESID 37 (A): H 8.321 8.321 8.111 0.210 RESID 38 (P): HA 4.427 4.427 4.345 0.082 RESID 38 (P): C 177.061 177.061 176.627 0.434 RESID 38 (P): CA 63.229 63.229 62.555 0.674 RESID 38 (P): CB 32.216 32.216 32.465 -0.249 RESID 39 (E): N 121.250 121.250 116.169 5.081 RESID 39 (E): HA 4.298 4.298 4.113 0.185 RESID 39 (E): C 177.118 177.118 175.804 1.314 RESID 39 (E): CA 56.993 56.993 56.974 0.020 RESID 39 (E): CB 30.524 30.524 29.582 0.942 RESID 39 (E): H 8.648 8.648 8.544 0.104 RESID 40 (G): N 110.347 110.347 106.458 3.889 RESID 40 (G): C 174.654 174.654 174.271 0.383 RESID 40 (G): CA 45.645 45.645 44.490 1.155 RESID 40 (G): H 8.533 8.533 7.635 0.898 RESID 41 (T): N 113.025 113.025 115.310 -2.285 RESID 41 (T): HA 4.388 4.388 4.141 0.247 RESID 41 (T): C 175.573 175.573 175.523 0.050 RESID 41 (T): CA 62.426 62.426 64.379 -1.953 RESID 41 (T): CB 70.005 70.005 69.295 0.710 RESID 41 (T): H 8.229 8.229 8.082 0.147 RESID 42 (E): N 123.335 123.335 119.044 4.291 RESID 42 (E): HA 4.335 4.335 4.378 -0.043 RESID 42 (E): C 177.283 177.283 177.874 -0.591 RESID 42 (E): CA 57.760 57.760 58.352 -0.592 RESID 42 (E): CB 29.844 29.844 28.784 1.060 RESID 42 (E): H 8.887 8.887 8.849 0.038 RESID 43 (S): N 115.443 115.443 117.006 -1.563 RESID 43 (S): HA 4.417 4.417 4.129 0.288 RESID 43 (S): C 175.798 175.798 176.102 -0.304 RESID 43 (S): CA 59.056 59.056 61.998 -2.942 RESID 43 (S): CB 63.783 63.783 62.676 1.107 RESID 43 (S): H 8.468 8.468 8.581 -0.113 RESID 44 (E): N 123.106 123.106 122.843 0.263 RESID 44 (E): HA 3.992 3.992 3.962 0.030 RESID 44 (E): C 177.925 177.925 177.837 0.088 RESID 44 (E): CA 59.108 59.108 59.505 -0.397 RESID 44 (E): CB 29.565 29.565 29.301 0.264 RESID 44 (E): H 8.282 8.282 8.609 -0.327 RESID 45 (A): N 120.850 120.850 121.550 -0.700 RESID 45 (A): HA 4.147 4.147 4.188 -0.041 RESID 45 (A): C 180.635 180.635 179.828 0.807 RESID 45 (A): CA 55.241 55.241 54.812 0.429 RESID 45 (A): CB 18.716 18.716 18.421 0.295 RESID 45 (A): H 8.233 8.233 7.539 0.694 RESID 46 (V): N 118.913 118.913 120.147 -1.234 RESID 46 (V): HA 3.503 3.503 3.708 -0.205 RESID 46 (V): C 176.771 176.771 177.954 -1.183 RESID 46 (V): CA 66.229 66.229 67.040 -0.811 RESID 46 (V): CB 31.865 31.865 31.597 0.268 RESID 46 (V): H 7.548 7.548 7.632 -0.084 RESID 47 (K): N 117.935 117.935 118.359 -0.424 RESID 47 (K): HA 3.737 3.737 3.822 -0.085 RESID 47 (K): C 178.951 178.951 179.045 -0.094 RESID 47 (K): CA 59.828 59.828 59.449 0.379 RESID 47 (K): CB 32.573 32.573 31.780 0.793 RESID 47 (K): H 7.456 7.456 8.670 -1.214 RESID 48 (Q): N 116.287 116.287 118.810 -2.523 RESID 48 (Q): HA 3.717 3.717 4.129 -0.412 RESID 48 (Q): C 177.590 177.590 178.591 -1.001 RESID 48 (Q): CA 59.075 59.075 58.288 0.787 RESID 48 (Q): CB 28.165 28.165 28.230 -0.065 RESID 48 (Q): H 8.179 8.179 7.559 0.620 RESID 49 (A): N 120.449 120.449 123.027 -2.578 RESID 49 (A): HA 4.267 4.267 4.344 -0.077 RESID 49 (A): C 179.633 179.633 179.556 0.077 RESID 49 (A): CA 55.095 55.095 54.852 0.243 RESID 49 (A): CB 18.769 18.769 18.830 -0.061 RESID 49 (A): H 7.814 7.814 8.193 -0.379 RESID 50 (L): N 120.427 120.427 119.515 0.912 RESID 50 (L): HA 4.148 4.148 4.199 -0.051 RESID 50 (L): C 179.311 179.311 179.119 0.192 RESID 50 (L): CA 58.647 58.647 58.313 0.334 RESID 50 (L): CB 42.388 42.388 41.391 0.997 RESID 50 (L): H 8.484 8.484 8.610 -0.126 RESID 51 (R): N 118.902 118.902 117.833 1.069 RESID 51 (R): HA 3.819 3.819 4.592 -0.773 RESID 51 (R): C 178.533 178.533 178.271 0.262 RESID 51 (R): CA 61.065 61.065 59.080 1.985 RESID 51 (R): CB 30.927 30.927 29.748 1.179 RESID 51 (R): H 8.254 8.254 8.042 0.212 RESID 52 (E): N 116.705 116.705 121.365 -4.660 RESID 52 (E): HA 4.174 4.174 4.220 -0.046 RESID 52 (E): C 180.043 180.043 178.832 1.211 RESID 52 (E): CA 59.602 59.602 59.225 0.377 RESID 52 (E): CB 29.710 29.710 29.466 0.243 RESID 52 (E): H 8.004 8.004 7.825 0.179 RESID 53 (A): N 123.844 123.844 121.471 2.373 RESID 53 (A): HA 4.498 4.498 4.623 -0.125 RESID 53 (A): C 181.211 181.211 179.919 1.292 RESID 53 (A): CA 55.332 55.332 54.928 0.404 RESID 53 (A): CB 19.172 19.172 19.007 0.165 RESID 53 (A): H 8.902 8.902 8.897 0.005 RESID 54 (G): N 107.440 107.440 107.144 0.296 RESID 54 (G): C 176.292 176.292 175.990 0.302 RESID 54 (G): CA 47.128 47.128 47.201 -0.073 RESID 54 (G): H 9.226 9.226 8.513 0.713 RESID 55 (D): N 124.089 124.089 122.969 1.120 RESID 55 (D): HA 4.554 4.554 4.829 -0.275 RESID 55 (D): C 179.131 179.131 178.623 0.508 RESID 55 (D): CA 57.971 57.971 57.630 0.341 RESID 55 (D): CB 39.803 39.803 41.145 -1.342 RESID 55 (D): H 8.673 8.673 8.374 0.299 RESID 56 (E): N 121.669 121.669 118.536 3.133 RESID 56 (E): HA 4.173 4.173 4.184 -0.011 RESID 56 (E): C 178.660 178.660 179.098 -0.438 RESID 56 (E): CA 59.685 59.685 58.977 0.708 RESID 56 (E): CB 29.569 29.569 29.855 -0.286 RESID 56 (E): H 8.282 8.282 7.929 0.353 RESID 57 (F): N 122.187 122.187 120.699 1.488 RESID 57 (F): HA 4.058 4.058 4.443 -0.385 RESID 57 (F): C 176.939 176.939 176.931 0.008 RESID 57 (F): CA 62.544 62.544 60.560 1.984 RESID 57 (F): CB 40.424 40.424 39.633 0.791 RESID 57 (F): H 8.700 8.700 7.755 0.945 RESID 58 (E): N 118.258 118.258 119.983 -1.725 RESID 58 (E): HA 3.790 3.790 4.251 -0.461 RESID 58 (E): C 177.688 177.688 179.092 -1.404 RESID 58 (E): CA 59.740 59.740 59.872 -0.132 RESID 58 (E): CB 30.006 30.006 29.877 0.129 RESID 58 (E): H 8.695 8.695 8.664 0.031 RESID 59 (L): N 118.684 118.684 116.067 2.617 RESID 59 (L): HA 4.035 4.035 4.110 -0.075 RESID 59 (L): C 179.379 179.379 178.169 1.210 RESID 59 (L): CA 58.034 58.034 58.266 -0.232 RESID 59 (L): CB 42.266 42.266 41.458 0.808 RESID 59 (L): H 7.941 7.941 7.995 -0.054 RESID 60 (R): N 117.228 117.228 117.970 -0.742 RESID 60 (R): HA 3.774 3.774 4.158 -0.384 RESID 60 (R): CA 58.716 58.716 57.934 0.782 RESID 60 (R): CB 30.428 30.428 30.248 0.180 RESID 60 (R): H 7.587 7.587 7.476 0.111 RESID 64 (A): N 121.699 121.699 120.791 0.908 RESID 64 (A): HA 4.379 4.379 4.356 0.023 RESID 64 (A): CA 53.756 53.756 53.291 0.465 RESID 64 (A): CB 19.538 19.538 19.648 -0.110 RESID 64 (A): H 8.076 8.076 7.778 0.298 RESID 65 (F): N 115.362 115.362 120.189 -4.827 RESID 65 (F): C 176.282 176.282 176.650 -0.368 RESID 65 (F): CB 39.029 39.029 38.870 0.159 RESID 65 (F): H 8.191 8.191 7.816 0.375 RESID 66 (S): N 115.192 115.192 112.760 2.432 RESID 66 (S): HA 4.331 4.331 3.785 0.546 RESID 66 (S): C 175.456 175.456 175.675 -0.219 RESID 66 (S): CA 60.574 60.574 60.842 -0.267 RESID 66 (S): CB 63.361 63.361 63.032 0.329 RESID 66 (S): H 7.835 7.835 7.895 -0.060 RESID 67 (D): N 124.040 124.040 121.770 2.270 RESID 67 (D): HA 4.658 4.658 4.549 0.109 RESID 67 (D): C 177.566 177.566 178.588 -1.022 RESID 67 (D): CA 55.296 55.296 55.773 -0.477 RESID 67 (D): CB 40.578 40.578 41.202 -0.624 RESID 67 (D): H 8.483 8.483 7.548 0.935 RESID 68 (L): N 122.447 122.447 120.316 2.131 RESID 68 (L): HA 4.033 4.033 4.128 -0.095 RESID 68 (L): C 179.266 179.266 178.130 1.136 RESID 68 (L): CA 58.413 58.413 57.387 1.026 RESID 68 (L): CB 43.054 43.054 41.347 1.707 RESID 68 (L): H 9.025 9.025 8.780 0.245 RESID 69 (T): N 110.572 110.572 110.522 0.050 RESID 69 (T): HA 3.824 3.824 3.945 -0.121 RESID 69 (T): C 178.068 178.068 176.827 1.241 RESID 69 (T): CA 66.646 66.646 65.861 0.785 RESID 69 (T): CB 68.124 68.124 68.379 -0.255 RESID 69 (T): H 9.007 9.007 7.743 1.264 RESID 70 (S): N 117.644 117.644 116.173 1.471 RESID 70 (S): HA 4.345 4.345 4.095 0.250 RESID 70 (S): C 178.468 178.468 175.785 2.683 RESID 70 (S): CA 61.140 61.140 60.622 0.518 RESID 70 (S): CB 62.779 62.779 62.998 -0.219 RESID 70 (S): H 7.771 7.771 7.687 0.084 RESID 71 (Q): N 119.347 119.347 119.537 -0.190 RESID 71 (Q): HA 4.030 4.030 3.977 0.053 RESID 71 (Q): C 177.013 177.013 177.876 -0.863 RESID 71 (Q): CA 58.318 58.318 57.486 0.832 RESID 71 (Q): H 7.937 7.937 7.644 0.293 RESID 72 (L): N 115.012 115.012 118.585 -3.573 RESID 72 (L): HA 4.327 4.327 4.226 0.101 RESID 72 (L): CA 54.491 54.491 56.366 -1.875 RESID 72 (L): CB 42.493 42.493 41.694 0.799 RESID 72 (L): H 7.715 7.715 8.741 -1.026 RESID 73 (H): N 118.079 118.079 111.336 6.743 RESID 73 (H): HA 4.337 4.337 4.202 0.135 RESID 73 (H): C 174.826 174.826 174.490 0.336 RESID 73 (H): CA 56.188 56.188 56.275 -0.087 RESID 73 (H): CB 27.203 27.203 27.514 -0.311 RESID 73 (H): H 7.586 7.586 7.842 -0.256 RESID 74 (I): N 118.488 118.488 118.388 0.100 RESID 74 (I): HA 3.878 3.878 3.982 -0.104 RESID 74 (I): C 175.446 175.446 176.318 -0.872 RESID 74 (I): CA 62.196 62.196 62.554 -0.358 RESID 74 (I): CB 37.714 37.714 36.419 1.295 RESID 74 (I): H 8.404 8.404 7.617 0.787 RESID 75 (T): N 115.051 115.051 121.941 -6.890 RESID 75 (T): HA 4.981 4.981 4.769 0.212 RESID 75 (T): CA 59.156 59.156 59.335 -0.179 RESID 75 (T): CB 71.031 71.031 70.306 0.725 RESID 75 (T): H 7.299 7.299 8.127 -0.828 RESID 76 (P): HA 4.377 4.377 4.225 0.152 RESID 76 (P): CA 67.039 67.039 63.463 3.576 RESID 76 (P): CB 31.560 31.560 32.099 -0.539 RESID 77 (G): C 175.290 175.290 176.181 -0.891 RESID 77 (G): CA 46.132 46.132 47.584 -1.452 RESID 78 (T): N 108.623 108.623 112.485 -3.862 RESID 78 (T): HA 4.875 4.875 4.539 0.336 RESID 78 (T): C 175.811 175.811 175.995 -0.184 RESID 78 (T): CA 61.607 61.607 63.041 -1.434 RESID 78 (T): CB 69.835 69.835 68.217 1.618 RESID 78 (T): H 7.625 7.625 8.096 -0.471 RESID 79 (A): N 125.564 125.564 125.637 -0.073 RESID 79 (A): HA 4.121 4.121 4.377 -0.256 RESID 79 (A): C 177.751 177.751 178.321 -0.570 RESID 79 (A): CA 56.441 56.441 54.001 2.440 RESID 79 (A): CB 20.440 20.440 18.306 2.134 RESID 79 (A): H 7.846 7.846 8.073 -0.227 RESID 80 (Y): N 117.955 117.955 116.034 1.921 RESID 80 (Y): HA 2.830 2.830 4.114 -1.284 RESID 80 (Y): C 176.599 176.599 176.345 0.254 RESID 80 (Y): CA 61.652 61.652 58.381 3.271 RESID 80 (Y): CB 37.164 37.164 36.330 0.834 RESID 80 (Y): H 8.873 8.873 8.000 0.873 RESID 81 (Q): N 117.800 117.800 116.927 0.873 RESID 81 (Q): HA 3.835 3.835 3.830 0.005 RESID 81 (Q): C 179.282 179.282 177.983 1.299 RESID 81 (Q): CA 59.293 59.293 57.071 2.222 RESID 81 (Q): CB 28.164 28.164 29.407 -1.243 RESID 81 (Q): H 8.079 8.079 7.283 0.796 RESID 82 (S): N 115.757 115.757 117.834 -2.077 RESID 82 (S): HA 4.281 4.281 4.313 -0.032 RESID 82 (S): C 174.492 174.492 176.200 -1.708 RESID 82 (S): CA 62.989 62.989 61.976 1.013 RESID 82 (S): CB 63.270 63.270 63.575 -0.305 RESID 82 (S): H 7.853 7.853 7.416 0.437 RESID 83 (F): N 122.569 122.569 121.678 0.891 RESID 83 (F): HA 3.929 3.929 4.467 -0.538 RESID 83 (F): C 175.544 175.544 176.498 -0.954 RESID 83 (F): CA 62.815 62.815 60.205 2.610 RESID 83 (F): CB 39.957 39.957 39.753 0.204 RESID 83 (F): H 8.462 8.462 8.858 -0.396 RESID 84 (E): N 117.917 117.917 119.896 -1.979 RESID 84 (E): HA 3.473 3.473 3.683 -0.210 RESID 84 (E): C 177.756 177.756 178.493 -0.737 RESID 84 (E): CA 59.323 59.323 60.173 -0.850 RESID 84 (E): CB 30.036 30.036 29.215 0.821 RESID 84 (E): H 8.582 8.582 8.588 -0.006 RESID 85 (Q): N 116.900 116.900 117.388 -0.488 RESID 85 (Q): HA 3.862 3.862 3.968 -0.106 RESID 85 (Q): C 179.119 179.119 178.610 0.509 RESID 85 (Q): CA 59.109 59.109 58.430 0.679 RESID 85 (Q): CB 28.635 28.635 28.166 0.469 RESID 85 (Q): H 7.818 7.818 7.771 0.047 RESID 86 (V): N 118.352 118.352 118.714 -0.362 RESID 86 (V): HA 3.218 3.218 3.837 -0.619 RESID 86 (V): C 177.648 177.648 177.213 0.435 RESID 86 (V): CA 66.665 66.665 63.633 3.032 RESID 86 (V): CB 31.716 31.716 31.423 0.293 RESID 86 (V): H 7.657 7.657 7.213 0.444 RESID 87 (V): N 116.931 116.931 120.500 -3.569 RESID 87 (V): HA 3.153 3.153 3.384 -0.231 RESID 87 (V): C 176.859 176.859 177.228 -0.369 RESID 87 (V): CA 66.671 66.671 65.456 1.216 RESID 87 (V): CB 31.137 31.137 30.999 0.138 RESID 87 (V): H 7.916 7.916 7.972 -0.056 RESID 88 (N): N 116.208 116.208 117.057 -0.849 RESID 88 (N): HA 4.319 4.319 4.697 -0.378 RESID 88 (N): C 178.461 178.461 177.011 1.450 RESID 88 (N): CA 55.193 55.193 56.660 -1.467 RESID 88 (N): CB 37.556 37.556 38.875 -1.319 RESID 88 (N): H 8.230 8.230 8.306 -0.076 RESID 89 (E): N 118.588 118.588 120.444 -1.856 RESID 89 (E): HA 4.026 4.026 4.004 0.022 RESID 89 (E): C 177.343 177.343 178.894 -1.551 RESID 89 (E): CA 58.465 58.465 58.364 0.101 RESID 89 (E): CB 29.973 29.973 28.808 1.165 RESID 89 (E): H 7.160 7.160 7.613 -0.453 RESID 90 (L): N 123.828 123.828 120.680 3.148 RESID 90 (L): HA 3.659 3.659 3.971 -0.312 RESID 90 (L): C 175.771 175.771 177.665 -1.894 RESID 90 (L): CA 57.819 57.819 57.474 0.345 RESID 90 (L): CB 42.350 42.350 41.652 0.698 RESID 90 (L): H 8.101 8.101 7.883 0.218 RESID 91 (F): N 108.652 108.652 113.858 -5.206 RESID 91 (F): HA 5.145 5.145 4.406 0.739 RESID 91 (F): C 177.362 177.362 176.878 0.484 RESID 91 (F): CA 56.742 56.742 58.215 -1.473 RESID 91 (F): CB 38.619 38.619 39.256 -0.637 RESID 91 (F): H 6.874 6.874 7.296 -0.422 RESID 92 (R): N 123.523 123.523 122.286 1.237 RESID 92 (R): HA 3.890 3.890 3.370 0.520 RESID 92 (R): C 177.644 177.644 176.372 1.272 RESID 92 (R): CA 60.208 60.208 57.653 2.555 RESID 92 (R): CB 29.894 29.894 28.636 1.258 RESID 92 (R): H 7.316 7.316 6.969 0.347 RESID 93 (D): N 113.434 113.434 117.715 -4.281 RESID 93 (D): HA 4.785 4.785 4.511 0.274 RESID 93 (D): C 175.715 175.715 176.168 -0.453 RESID 93 (D): CA 52.755 52.755 53.724 -0.969 RESID 93 (D): CB 40.286 40.286 41.694 -1.408 RESID 93 (D): H 8.421 8.421 7.444 0.977 RESID 94 (G): N 107.775 107.775 108.729 -0.954 RESID 94 (G): C 170.498 170.498 173.470 -2.972 RESID 94 (G): CA 44.900 44.900 44.503 0.397 RESID 94 (G): H 7.223 7.223 7.468 -0.245 RESID 95 (V): N 116.918 116.918 121.029 -4.111 RESID 95 (V): HA 3.629 3.629 3.849 -0.220 RESID 95 (V): C 174.179 174.179 174.218 -0.039 RESID 95 (V): CA 61.713 61.713 62.529 -0.816 RESID 95 (V): CB 34.267 34.267 31.574 2.693 RESID 95 (V): H 7.787 7.787 7.070 0.717 RESID 96 (N): N 115.062 115.062 123.072 -8.010 RESID 96 (N): HA 3.972 3.972 4.735 -0.763 RESID 96 (N): C 174.675 174.675 176.093 -1.418 RESID 96 (N): CA 52.336 52.336 51.316 1.020 RESID 96 (N): CB 39.769 39.769 40.195 -0.426 RESID 96 (N): H 6.260 6.260 7.549 -1.289 RESID 97 (W): N 118.322 118.322 118.761 -0.439 RESID 97 (W): HA 3.820 3.820 4.385 -0.565 RESID 97 (W): C 178.521 178.521 178.399 0.122 RESID 97 (W): CA 60.648 60.648 59.966 0.682 RESID 97 (W): CB 31.880 31.880 29.505 2.375 RESID 97 (W): H 8.209 8.209 8.770 -0.561 RESID 98 (G): N 107.029 107.029 105.458 1.571 RESID 98 (G): C 176.745 176.745 176.034 0.711 RESID 98 (G): CA 47.736 47.736 46.119 1.617 RESID 98 (G): H 8.659 8.659 8.598 0.061 RESID 99 (R): N 120.209 120.209 121.994 -1.785 RESID 99 (R): HA 3.772 3.772 3.974 -0.202 RESID 99 (R): C 177.862 177.862 178.516 -0.654 RESID 99 (R): CA 60.009 60.009 58.135 1.874 RESID 99 (R): CB 31.624 31.624 29.598 2.026 RESID 99 (R): H 8.456 8.456 7.764 0.692 RESID 100 (I): N 120.631 120.631 118.876 1.755 RESID 100 (I): HA 3.957 3.957 3.924 0.033 RESID 100 (I): C 177.971 177.971 177.552 0.419 RESID 100 (I): CA 67.558 67.558 64.920 2.638 RESID 100 (I): CB 37.609 37.609 37.898 -0.289 RESID 100 (I): H 7.877 7.877 7.320 0.557 RESID 101 (V): N 122.801 122.801 119.165 3.636 RESID 101 (V): HA 3.428 3.428 3.681 -0.253 RESID 101 (V): C 178.379 178.379 176.468 1.911 RESID 101 (V): CA 68.274 68.274 65.855 2.420 RESID 101 (V): CB 31.354 31.354 31.704 -0.350 RESID 101 (V): H 8.473 8.473 7.332 1.141 RESID 102 (A): N 123.570 123.570 122.096 1.474 RESID 102 (A): HA 2.861 2.861 3.336 -0.474 RESID 102 (A): C 177.551 177.551 178.677 -1.126 RESID 102 (A): CA 55.180 55.180 53.910 1.270 RESID 102 (A): CB 19.385 19.385 17.666 1.719 RESID 102 (A): H 8.161 8.161 6.970 1.191 RESID 103 (F): N 119.592 119.592 121.218 -1.626 RESID 103 (F): HA 3.928 3.928 4.113 -0.185 RESID 103 (F): C 176.397 176.397 176.794 -0.397 RESID 103 (F): CA 61.015 61.015 61.816 -0.801 RESID 103 (F): CB 39.026 39.026 39.215 -0.189 RESID 103 (F): H 8.214 8.214 7.927 0.287 RESID 104 (F): N 119.761 119.761 117.183 2.578 RESID 104 (F): HA 3.392 3.392 4.202 -0.810 RESID 104 (F): C 177.642 177.642 177.210 0.432 RESID 104 (F): CA 63.021 63.021 58.054 4.967 RESID 104 (F): CB 37.279 37.279 38.099 -0.820 RESID 104 (F): H 8.273 8.273 8.893 -0.620 RESID 105 (S): N 114.438 114.438 116.732 -2.294 RESID 105 (S): HA 4.451 4.451 2.880 1.571 RESID 105 (S): C 177.361 177.361 176.189 1.172 RESID 105 (S): CA 63.513 63.513 61.468 2.045 RESID 105 (S): CB 63.541 63.541 62.803 0.738 RESID 105 (S): H 8.561 8.561 7.200 1.361 RESID 106 (F): N 123.952 123.952 121.860 2.092 RESID 106 (F): HA 4.243 4.243 4.547 -0.304 RESID 106 (F): C 175.910 175.910 177.746 -1.836 RESID 106 (F): CA 60.766 60.766 60.374 0.392 RESID 106 (F): CB 39.252 39.252 39.388 -0.136 RESID 106 (F): H 9.080 9.080 8.623 0.457 RESID 107 (G): N 106.596 106.596 106.498 0.098 RESID 107 (G): C 176.343 176.343 175.782 0.561 RESID 107 (G): CA 48.122 48.122 46.383 1.739 RESID 107 (G): H 8.066 8.066 8.163 -0.097 RESID 108 (G): N 107.141 107.141 109.269 -2.128 RESID 108 (G): C 174.278 174.278 175.487 -1.209 RESID 108 (G): CA 47.982 47.982 46.240 1.742 RESID 108 (G): H 8.920 8.920 7.723 1.197 RESID 109 (A): N 124.542 124.542 123.968 0.574 RESID 109 (A): HA 4.177 4.177 3.990 0.187 RESID 109 (A): C 180.616 180.616 178.662 1.954 RESID 109 (A): CA 55.013 55.013 54.588 0.425 RESID 109 (A): CB 18.530 18.530 18.257 0.273 RESID 109 (A): H 8.203 8.203 8.154 0.049 RESID 110 (L): N 118.736 118.736 120.644 -1.908 RESID 110 (L): HA 3.827 3.827 4.302 -0.475 RESID 110 (L): C 179.522 179.522 178.840 0.682 RESID 110 (L): CA 57.497 57.497 57.425 0.072 RESID 110 (L): CB 42.141 42.141 40.492 1.649 RESID 110 (L): H 8.374 8.374 7.913 0.461 RESID 111 (C): N 119.289 119.289 118.168 1.121 RESID 111 (C): HA 3.768 3.768 3.907 -0.139 RESID 111 (C): C 175.619 175.619 176.815 -1.196 RESID 111 (C): CA 64.636 64.636 63.599 1.037 RESID 111 (C): CB 26.766 26.766 27.021 -0.255 RESID 111 (C): H 8.229 8.229 7.559 0.670 RESID 112 (V): N 118.073 118.073 119.693 -1.620 RESID 112 (V): HA 3.404 3.404 3.477 -0.073 RESID 112 (V): C 177.553 177.553 177.797 -0.244 RESID 112 (V): CA 67.345 67.345 67.037 0.308 RESID 112 (V): CB 32.017 32.017 31.854 0.163 RESID 112 (V): H 7.997 7.997 7.372 0.625 RESID 113 (E): N 119.385 119.385 120.179 -0.794 RESID 113 (E): HA 4.131 4.131 3.820 0.311 RESID 113 (E): C 178.344 178.344 179.206 -0.862 RESID 113 (E): CA 59.523 59.523 59.878 -0.355 RESID 113 (E): CB 29.702 29.702 29.163 0.539 RESID 113 (E): H 8.224 8.224 8.694 -0.470 RESID 114 (S): N 113.849 113.849 114.639 -0.790 RESID 114 (S): HA 3.837 3.837 4.234 -0.397 RESID 114 (S): C 175.558 175.558 176.060 -0.502 RESID 114 (S): CA 63.694 63.694 61.990 1.704 RESID 114 (S): CB 62.035 62.035 63.066 -1.030 RESID 114 (S): H 7.843 7.843 7.651 0.192 RESID 115 (V): N 121.112 121.112 122.630 -1.518 RESID 115 (V): HA 3.165 3.165 3.382 -0.217 RESID 115 (V): C 175.578 175.578 177.990 -2.412 RESID 115 (V): CA 66.823 66.823 65.557 1.266 RESID 115 (V): CB 31.518 31.518 30.559 0.959 RESID 115 (V): H 7.258 7.258 7.691 -0.433 RESID 116 (D): N 122.079 122.079 122.821 -0.742 RESID 116 (D): HA 4.394 4.394 4.296 0.098 RESID 116 (D): C 177.940 177.940 177.102 0.838 RESID 116 (D): CA 57.524 57.524 56.972 0.551 RESID 116 (D): CB 41.438 41.438 40.914 0.524 RESID 116 (D): H 8.130 8.130 8.371 -0.241 RESID 117 (K): N 115.679 115.679 117.609 -1.930 RESID 117 (K): HA 4.457 4.457 4.312 0.145 RESID 117 (K): C 175.154 175.154 175.405 -0.251 RESID 117 (K): CA 55.119 55.119 55.503 -0.384 RESID 117 (K): CB 31.742 31.742 31.263 0.479 RESID 117 (K): H 7.784 7.784 7.716 0.068 RESID 118 (E): N 113.466 113.466 114.971 -1.505 RESID 118 (E): HA 4.017 4.017 3.873 0.144 RESID 118 (E): C 176.099 176.099 175.727 0.372 RESID 118 (E): CA 58.048 58.048 57.507 0.541 RESID 118 (E): CB 26.576 26.576 27.049 -0.472 RESID 118 (E): H 7.853 7.853 8.020 -0.167 RESID 119 (M): N 119.276 119.276 117.247 2.029 RESID 119 (M): HA 4.835 4.835 4.657 0.178 RESID 119 (M): C 176.788 176.788 176.531 0.257 RESID 119 (M): CA 53.897 53.897 54.363 -0.466 RESID 119 (M): CB 33.223 33.223 32.880 0.343 RESID 119 (M): H 8.730 8.730 8.342 0.388 RESID 120 (Q): N 119.394 119.394 119.320 0.074 RESID 120 (Q): HA 3.458 3.458 3.651 -0.193 RESID 120 (Q): C 177.221 177.221 177.358 -0.137 RESID 120 (Q): CA 60.119 60.119 58.378 1.741 RESID 120 (Q): CB 27.740 27.740 26.970 0.770 RESID 120 (Q): H 8.922 8.922 8.295 0.627 RESID 121 (V): N 118.291 118.291 114.336 3.955 RESID 121 (V): HA 4.065 4.065 3.854 0.211 RESID 121 (V): C 177.440 177.440 176.812 0.628 RESID 121 (V): CA 63.567 63.567 64.350 -0.783 RESID 121 (V): CB 31.508 31.508 31.534 -0.026 RESID 121 (V): H 7.959 7.959 7.480 0.479 RESID 122 (L): N 116.050 116.050 120.360 -4.310 RESID 122 (L): HA 3.890 3.890 4.211 -0.321 RESID 122 (L): C 177.909 177.909 179.048 -1.139 RESID 122 (L): CA 55.921 55.921 57.127 -1.206 RESID 122 (L): CB 41.909 41.909 40.081 1.828 RESID 122 (L): H 8.003 8.003 8.143 -0.140 RESID 123 (V): N 119.994 119.994 118.872 1.122 RESID 123 (V): HA 3.343 3.343 3.537 -0.194 RESID 123 (V): C 176.881 176.881 178.266 -1.385 RESID 123 (V): CA 68.195 68.195 67.370 0.825 RESID 123 (V): CB 31.126 31.126 31.003 0.123 RESID 123 (V): H 7.433 7.433 7.272 0.161 RESID 124 (S): N 110.534 110.534 112.958 -2.424 RESID 124 (S): HA 3.924 3.924 4.292 -0.368 RESID 124 (S): C 177.355 177.355 176.791 0.564 RESID 124 (S): CA 61.195 61.195 61.029 0.166 RESID 124 (S): CB 62.466 62.466 62.824 -0.358 RESID 124 (S): H 8.579 8.579 7.957 0.622 RESID 125 (R): N 121.901 121.901 121.515 0.386 RESID 125 (R): HA 3.604 3.604 4.063 -0.459 RESID 125 (R): C 175.053 175.053 178.583 -3.530 RESID 125 (R): CA 58.541 58.541 59.358 -0.817 RESID 125 (R): CB 29.283 29.283 30.324 -1.041 RESID 125 (R): H 6.537 6.537 7.275 -0.738 RESID 126 (I): N 118.185 118.185 119.488 -1.303 RESID 126 (I): HA 2.754 2.754 2.243 0.511 RESID 126 (I): C 177.944 177.944 176.986 0.958 RESID 126 (I): CA 65.013 65.013 64.817 0.196 RESID 126 (I): CB 38.037 38.037 37.336 0.701 RESID 126 (I): H 8.138 8.138 8.543 -0.405 RESID 127 (A): N 118.582 118.582 119.932 -1.350 RESID 127 (A): HA 3.847 3.847 3.761 0.086 RESID 127 (A): C 179.165 179.165 179.020 0.145 RESID 127 (A): CA 55.139 55.139 54.691 0.448 RESID 127 (A): CB 18.756 18.756 17.801 0.955 RESID 127 (A): H 7.372 7.372 7.487 -0.115 RESID 128 (A): N 120.589 120.589 122.271 -1.682 RESID 128 (A): HA 4.181 4.181 4.041 0.140 RESID 128 (A): C 180.820 180.820 179.036 1.784 RESID 128 (A): CA 55.222 55.222 55.061 0.161 RESID 128 (A): CB 17.855 17.855 18.701 -0.846 RESID 128 (A): H 7.119 7.119 7.463 -0.344 RESID 129 (W): N 121.711 121.711 116.303 5.408 RESID 129 (W): HA 4.743 4.743 4.617 0.126 RESID 129 (W): C 181.445 181.445 178.727 2.718 RESID 129 (W): CA 57.997 57.997 57.998 -0.001 RESID 129 (W): CB 28.592 28.592 28.867 -0.275 RESID 129 (W): H 8.934 8.934 7.284 1.650 RESID 130 (M): N 117.930 117.930 121.915 -3.985 RESID 130 (M): HA 4.382 4.382 4.313 0.069 RESID 130 (M): C 177.758 177.758 178.485 -0.727 RESID 130 (M): CA 60.286 60.286 58.794 1.492 RESID 130 (M): CB 35.403 35.403 31.349 4.054 RESID 130 (M): H 9.051 9.051 8.249 0.802 RESID 131 (A): N 121.765 121.765 120.890 0.875 RESID 131 (A): HA 4.042 4.042 4.283 -0.241 RESID 131 (A): C 179.025 179.025 179.575 -0.550 RESID 131 (A): CA 56.362 56.362 55.044 1.318 RESID 131 (A): CB 17.704 17.704 18.418 -0.714 RESID 131 (A): H 8.563 8.563 7.698 0.865 RESID 132 (T): N 115.132 115.132 117.607 -2.475 RESID 132 (T): HA 4.081 4.081 4.007 0.074 RESID 132 (T): C 176.164 176.164 176.450 -0.286 RESID 132 (T): CA 67.292 67.292 68.387 -1.095 RESID 132 (T): CB 69.246 69.246 68.760 0.486 RESID 132 (T): H 8.756 8.756 8.432 0.324 RESID 133 (Y): N 122.937 122.937 122.220 0.717 RESID 133 (Y): HA 4.181 4.181 4.320 -0.139 RESID 133 (Y): C 179.166 179.166 178.099 1.067 RESID 133 (Y): CA 63.809 63.809 61.979 1.830 RESID 133 (Y): CB 39.222 39.222 38.332 0.890 RESID 133 (Y): H 8.286 8.286 8.889 -0.603 RESID 134 (L): N 119.448 119.448 120.310 -0.862 RESID 134 (L): HA 3.861 3.861 3.684 0.177 RESID 134 (L): C 177.704 177.704 178.664 -0.960 RESID 134 (L): CA 59.294 59.294 58.170 1.124 RESID 134 (L): CB 42.794 42.794 41.956 0.838 RESID 134 (L): H 8.719 8.719 8.204 0.515 RESID 135 (N): N 116.570 116.570 117.628 -1.058 RESID 135 (N): HA 4.351 4.351 4.688 -0.337 RESID 135 (N): C 176.527 176.527 177.342 -0.815 RESID 135 (N): CA 56.669 56.669 56.595 0.074 RESID 135 (N): CB 39.248 39.248 38.506 0.742 RESID 135 (N): H 8.496 8.496 8.582 -0.086 RESID 136 (D): N 115.542 115.542 117.771 -2.229 RESID 136 (D): HA 4.359 4.359 4.668 -0.309 RESID 136 (D): C 177.386 177.386 177.662 -0.276 RESID 136 (D): CA 56.382 56.382 56.432 -0.050 RESID 136 (D): CB 40.841 40.841 41.836 -0.995 RESID 136 (D): H 8.573 8.573 8.499 0.074 RESID 137 (H): N 113.432 113.432 117.477 -4.045 RESID 137 (H): HA 4.582 4.582 4.495 0.087 RESID 137 (H): C 175.878 175.878 176.959 -1.081 RESID 137 (H): CA 56.628 56.628 59.111 -2.483 RESID 137 (H): CB 30.913 30.913 30.707 0.206 RESID 137 (H): H 7.957 7.957 8.256 -0.299 RESID 138 (L): N 117.772 117.772 120.286 -2.514 RESID 138 (L): HA 4.454 4.454 4.125 0.329 RESID 138 (L): C 177.099 177.099 178.445 -1.346 RESID 138 (L): CA 55.938 55.938 56.670 -0.732 RESID 138 (L): CB 43.158 43.158 41.790 1.368 RESID 138 (L): H 7.235 7.235 7.724 -0.489 RESID 139 (E): N 121.781 121.781 120.197 1.584 RESID 139 (E): HA 4.278 4.278 3.993 0.285 RESID 139 (E): CA 60.970 60.970 62.176 -1.206 RESID 139 (E): CB 27.733 27.733 28.243 -0.510 RESID 139 (E): H 8.691 8.691 8.847 -0.156 RESID 140 (P): HA 4.213 4.213 4.170 0.043 RESID 140 (P): C 179.202 179.202 178.352 0.850 RESID 140 (P): CA 66.515 66.515 65.736 0.779 RESID 140 (P): CB 30.826 30.826 31.373 -0.547 RESID 141 (W): N 117.988 117.988 118.928 -0.940 RESID 141 (W): HA 3.845 3.845 4.273 -0.428 RESID 141 (W): C 179.330 179.330 178.357 0.973 RESID 141 (W): CA 62.305 62.305 60.021 2.284 RESID 141 (W): CB 28.901 28.901 29.423 -0.522 RESID 141 (W): H 7.126 7.126 7.368 -0.242 RESID 142 (I): N 122.780 122.780 118.748 4.032 RESID 142 (I): HA 2.866 2.866 3.251 -0.385 RESID 142 (I): C 179.071 179.071 178.488 0.583 RESID 142 (I): CA 66.268 66.268 65.475 0.793 RESID 142 (I): CB 38.412 38.412 37.243 1.169 RESID 142 (I): H 8.451 8.451 8.680 -0.229 RESID 143 (Q): N 116.654 116.654 117.521 -0.867 RESID 143 (Q): HA 3.921 3.921 3.863 0.058 RESID 143 (Q): C 179.269 179.269 178.642 0.627 RESID 143 (Q): CA 58.567 58.567 58.406 0.161 RESID 143 (Q): CB 28.166 28.166 27.621 0.545 RESID 143 (Q): H 8.579 8.579 7.840 0.739 RESID 144 (E): N 119.086 119.086 118.750 0.336 RESID 144 (E): HA 4.118 4.118 4.001 0.117 RESID 144 (E): C 176.687 176.687 176.828 -0.141 RESID 144 (E): CA 57.752 57.752 58.311 -0.559 RESID 144 (E): CB 30.029 30.029 28.552 1.477 RESID 144 (E): H 7.515 7.515 7.588 -0.073 RESID 145 (N): N 117.324 117.324 114.543 2.781 RESID 145 (N): HA 4.480 4.480 4.768 -0.288 RESID 145 (N): C 173.814 173.814 174.896 -1.082 RESID 145 (N): CA 53.672 53.672 53.079 0.593 RESID 145 (N): CB 38.365 38.365 39.570 -1.205 RESID 145 (N): H 7.157 7.157 7.767 -0.610 RESID 146 (G): N 105.257 105.257 107.644 -2.387 RESID 146 (G): C 176.096 176.096 173.986 2.110 RESID 146 (G): CA 45.781 45.781 45.135 0.646 RESID 146 (G): H 7.477 7.477 7.832 -0.355 RESID 147 (G): N 108.817 108.817 107.360 1.457 RESID 147 (G): C 173.415 173.415 173.796 -0.381 RESID 147 (G): CA 44.737 44.737 44.377 0.360 RESID 147 (G): H 8.591 8.591 7.362 1.229 RESID 148 (W): N 118.448 118.448 121.243 -2.795 RESID 148 (W): HA 4.475 4.475 4.535 -0.060 RESID 148 (W): C 178.505 178.505 177.570 0.935 RESID 148 (W): CA 60.582 60.582 60.969 -0.387 RESID 148 (W): CB 29.869 29.869 29.647 0.222 RESID 148 (W): H 8.760 8.760 8.488 0.272 RESID 149 (D): N 118.019 118.019 118.674 -0.655 RESID 149 (D): HA 4.447 4.447 4.467 -0.020 RESID 149 (D): C 179.704 179.704 178.115 1.589 RESID 149 (D): CA 57.923 57.923 57.739 0.184 RESID 149 (D): CB 40.560 40.560 40.323 0.237 RESID 149 (D): H 8.884 8.884 8.767 0.117 RESID 150 (T): N 117.895 117.895 114.693 3.202 RESID 150 (T): HA 4.013 4.013 4.084 -0.071 RESID 150 (T): C 174.999 174.999 176.289 -1.290 RESID 150 (T): CA 66.716 66.716 65.980 0.736 RESID 150 (T): CB 68.405 68.405 68.475 -0.071 RESID 150 (T): H 7.629 7.629 8.504 -0.875 RESID 151 (F): N 122.344 122.344 122.389 -0.045 RESID 151 (F): HA 3.122 3.122 4.240 -1.118 RESID 151 (F): C 176.998 176.998 177.125 -0.127 RESID 151 (F): CA 62.525 62.525 62.100 0.425 RESID 151 (F): CB 38.307 38.307 38.948 -0.641 RESID 151 (F): H 6.603 6.603 7.909 -1.306 RESID 152 (V): N 118.294 118.294 117.400 0.894 RESID 152 (V): HA 3.101 3.101 3.642 -0.541 RESID 152 (V): C 178.490 178.490 177.359 1.131 RESID 152 (V): CA 67.028 67.028 65.355 1.673 RESID 152 (V): CB 31.872 31.872 31.828 0.044 RESID 152 (V): H 8.111 8.111 7.506 0.605 RESID 153 (E): N 121.030 121.030 119.786 1.244 RESID 153 (E): HA 3.919 3.919 4.101 -0.182 RESID 153 (E): C 178.373 178.373 177.649 0.724 RESID 153 (E): CA 59.578 59.578 58.804 0.774 RESID 153 (E): CB 29.661 29.661 29.467 0.194 RESID 153 (E): H 7.620 7.620 8.090 -0.470 RESID 154 (L): N 116.604 116.604 117.661 -1.057 RESID 154 (L): HA 4.047 4.047 4.183 -0.136 RESID 154 (L): C 178.629 178.629 177.980 0.649 RESID 154 (L): CA 56.711 56.711 56.224 0.487 RESID 154 (L): CB 44.812 44.812 43.023 1.788 RESID 154 (L): H 7.638 7.638 7.274 0.364 RESID 155 (Y): N 114.594 114.594 118.488 -3.894 RESID 155 (Y): HA 4.191 4.191 4.569 -0.378 RESID 155 (Y): C 176.318 176.318 175.551 0.767 RESID 155 (Y): CA 59.639 59.639 56.639 3.000 RESID 155 (Y): CB 39.265 39.265 38.722 0.543 RESID 155 (Y): H 8.410 8.410 8.219 0.191 RESID 156 (G): N 109.181 109.181 107.584 1.597 RESID 156 (G): C 173.651 173.651 173.543 0.108 RESID 156 (G): CA 45.568 45.568 44.501 1.067 RESID 156 (G): H 8.291 8.291 7.302 0.989 RESID 157 (N): N 118.723 118.723 117.881 0.842 RESID 157 (N): HA 4.643 4.643 4.489 0.154 RESID 157 (N): C 175.375 175.375 176.020 -0.645 RESID 157 (N): CA 53.565 53.565 54.450 -0.885 RESID 157 (N): CB 38.873 38.873 39.253 -0.380 RESID 157 (N): H 8.696 8.696 8.643 0.053 RESID 158 (N): N 119.472 119.472 125.470 -5.998 RESID 158 (N): HA 4.646 4.646 4.389 0.257 RESID 158 (N): C 178.083 178.083 176.879 1.204 RESID 158 (N): CA 53.748 53.748 57.094 -3.346 RESID 158 (N): CB 39.095 39.095 38.440 0.655 RESID 158 (N): H 8.624 8.624 9.411 -0.787 RESID 159 (A): N 123.431 123.431 121.766 1.665 RESID 159 (A): HA 4.169 4.169 4.465 -0.296 RESID 159 (A): C 175.014 175.014 178.339 -3.325 RESID 159 (A): CA 53.813 53.813 54.443 -0.630 RESID 159 (A): CB 19.155 19.155 18.369 0.786 RESID 159 (A): H 8.122 8.122 7.843 0.279 RESID 160 (A): N 121.756 121.756 119.925 1.831 RESID 160 (A): HA 4.244 4.244 4.279 -0.035 RESID 160 (A): C 177.689 177.689 179.272 -1.583 RESID 160 (A): CA 53.292 53.292 53.920 -0.628 RESID 160 (A): CB 18.921 18.921 19.132 -0.211 RESID 160 (A): H 8.267 8.267 7.689 0.578 RESID 161 (A): N 122.470 122.470 122.142 0.328 RESID 161 (A): HA 4.182 4.182 3.949 0.233 RESID 161 (A): C 178.467 178.467 179.707 -1.240 RESID 161 (A): CA 53.662 53.662 55.109 -1.447 RESID 161 (A): CB 19.216 19.216 18.421 0.795 RESID 161 (A): H 8.016 8.016 8.152 -0.136 RESID 162 (E): N 118.796 118.796 116.428 2.368 RESID 162 (E): HA 4.175 4.175 3.891 0.284 RESID 162 (E): C 177.015 177.015 178.220 -1.205 RESID 162 (E): CA 57.700 57.700 58.711 -1.011 RESID 162 (E): CB 29.955 29.955 29.226 0.730 RESID 162 (E): H 8.317 8.317 8.602 -0.285 RESID 163 (S): N 115.527 115.527 115.111 0.416 RESID 163 (S): HA 4.379 4.379 4.275 0.104 RESID 163 (S): C 174.861 174.861 176.829 -1.968 RESID 163 (S): CA 59.413 59.413 60.986 -1.573 RESID 163 (S): CB 63.569 63.569 63.132 0.437 RESID 163 (S): H 8.153 8.153 7.788 0.365 RESID 164 (R): N 122.191 122.191 119.497 2.694 RESID 164 (R): HA 4.324 4.324 4.298 0.026 RESID 164 (R): CA 56.755 56.755 56.994 -0.239 RESID 164 (R): CB 30.636 30.636 29.901 0.735 RESID 164 (R): H 8.052 8.052 7.653 0.399 RESID 165 (K): N 121.375 121.375 119.541 1.834 RESID 165 (K): HA 4.254 4.254 4.321 -0.067 RESID 165 (K): CA 57.334 57.334 57.419 -0.085 RESID 165 (K): CB 32.996 32.996 32.282 0.714 RESID 165 (K): H 8.153 8.153 7.366 0.787 RESID 166 (G): N 109.574 109.574 107.984 1.590 RESID 166 (G): C 176.210 176.210 175.771 0.439 RESID 166 (G): CA 45.768 45.768 46.736 -0.968 RESID 166 (G): H 8.467 8.467 7.710 0.757 RESID 167 (Q): N 119.816 119.816 119.856 -0.040 RESID 167 (Q): HA 4.315 4.315 4.080 0.235 RESID 167 (Q): CA 56.242 56.242 58.297 -2.055 RESID 167 (Q): CB 29.532 29.532 28.043 1.489 RESID 167 (Q): H 8.156 8.156 7.976 0.180 RESID 168 (E): N 121.814 121.814 118.811 3.003 RESID 168 (E): HA 4.221 4.221 4.495 -0.274 RESID 168 (E): CA 57.379 57.379 56.567 0.812 RESID 168 (E): CB 30.090 30.090 29.375 0.715 RESID 168 (E): H 8.551 8.551 7.969 0.582 RESID 169 (R): N 121.365 121.365 120.012 1.353 RESID 169 (R): HA 4.424 4.424 4.071 0.353 RESID 169 (R): CA 56.261 56.261 58.550 -2.289 RESID 169 (R): CB 30.948 30.948 30.356 0.592 RESID 169 (R): H 8.300 8.300 7.650 0.650 RESID 170 (L): N 123.133 123.133 118.886 4.247 RESID 170 (L): HA 4.305 4.305 4.555 -0.250 RESID 170 (L): CA 55.390 55.390 55.556 -0.166 RESID 170 (L): CB 42.448 42.448 43.359 -0.911 RESID 170 (L): H 8.194 8.194 7.527 0.667 N HA C CA CB H RESID 4 (S): 0.551 0.345 0.734 -1.692 0.939 0.233 RESID 5 (N): 3.841 -0.159 -0.143 1.902 0.854 1.002 RESID 6 (R): -1.411 -0.074 -0.542 0.857 ----- 0.755 RESID 7 (E): -1.546 -0.041 0.461 0.064 0.521 0.186 RESID 8 (L): 1.605 -0.126 -0.808 0.234 1.459 -0.098 RESID 9 (V): -0.258 -0.096 1.592 1.853 1.292 0.355 RESID 10 (V): -3.227 -0.567 0.947 -0.171 0.120 -0.045 RESID 11 (D): 2.284 0.085 -0.675 1.732 2.548 -0.182 RESID 12 (F): 0.297 -0.430 0.988 2.289 0.831 0.676 RESID 13 (L): -3.676 0.207 0.802 -0.008 0.323 0.632 RESID 14 (S): -0.180 0.130 0.763 1.358 -0.311 0.668 RESID 15 (Y): 2.816 0.279 1.043 -0.219 0.051 0.500 RESID 16 (K): 2.254 0.048 1.365 -0.696 -2.135 0.548 RESID 17 (L): -1.198 -0.148 -1.880 2.692 1.060 0.813 RESID 18 (S): 3.107 0.577 2.571 0.157 -0.338 0.752 RESID 19 (Q): 5.096 -0.190 0.248 0.980 0.457 0.025 RESID 20 (K): -1.351 -0.068 -1.852 -1.612 -0.835 -0.416 RESID 21 (G): -1.520 ----- 0.137 0.298 ----- -0.567 RESID 22 (Y): 0.449 0.250 0.848 -1.698 -1.237 -0.452 RESID 23 (S): 0.544 0.128 0.068 1.141 0.087 0.113 RESID 24 (W): -0.328 -0.382 -0.285 0.651 1.061 -0.100 RESID 25 (S): -2.736 0.784 0.141 -0.263 0.828 0.327 RESID 26 (Q): 0.646 0.025 -0.385 -0.484 0.516 -0.479 RESID 27 (F): 1.349 -0.076 -0.734 -0.933 -0.158 -0.069 RESID 28 (S): -0.717 -0.476 0.353 -1.018 -0.771 -0.442 RESID 29 (D): 0.613 -0.389 -1.482 0.357 -1.340 -0.135 RESID 30 (V): -0.360 0.385 -0.383 -3.732 1.913 0.299 RESID 31 (E): 7.105 -0.273 -0.275 0.268 0.566 0.343 RESID 32 (E): 2.464 0.178 -0.852 -2.183 0.861 0.572 RESID 33 (N): 4.183 -0.052 0.560 -0.373 -0.646 0.595 RESID 34 (R): 3.260 -0.292 2.683 0.730 -1.483 0.814 RESID 35 (T): 1.370 -0.569 -0.094 1.126 0.000 -0.218 RESID 36 (E): -3.052 0.024 -0.733 0.144 1.130 -0.483 RESID 37 (A): 0.993 0.196 ----- -0.465 0.252 0.210 RESID 38 (P): ----- 0.082 0.434 0.674 -0.249 ----- RESID 39 (E): 5.081 0.185 1.314 0.020 0.942 0.104 RESID 40 (G): 3.889 ----- 0.383 1.155 ----- 0.898 RESID 41 (T): -2.285 0.247 0.050 -1.953 0.710 0.147 RESID 42 (E): 4.291 -0.043 -0.591 -0.592 1.060 0.038 RESID 43 (S): -1.563 0.288 -0.304 -2.942 1.107 -0.113 RESID 44 (E): 0.263 0.030 0.088 -0.397 0.264 -0.327 RESID 45 (A): -0.700 -0.041 0.807 0.429 0.295 0.694 RESID 46 (V): -1.234 -0.205 -1.183 -0.811 0.268 -0.084 RESID 47 (K): -0.424 -0.085 -0.094 0.379 0.793 -1.214 RESID 48 (Q): -2.523 -0.412 -1.001 0.787 -0.065 0.620 RESID 49 (A): -2.578 -0.077 0.077 0.243 -0.061 -0.379 RESID 50 (L): 0.912 -0.051 0.192 0.334 0.997 -0.126 RESID 51 (R): 1.069 -0.773 0.262 1.985 1.179 0.212 RESID 52 (E): -4.660 -0.046 1.211 0.377 0.243 0.179 RESID 53 (A): 2.373 -0.125 1.292 0.404 0.165 0.005 RESID 54 (G): 0.296 ----- 0.302 -0.073 ----- 0.713 RESID 55 (D): 1.120 -0.275 0.508 0.341 -1.342 0.299 RESID 56 (E): 3.133 -0.011 -0.438 0.708 -0.286 0.353 RESID 57 (F): 1.488 -0.385 0.008 1.984 0.791 0.945 RESID 58 (E): -1.725 -0.461 -1.404 -0.132 0.129 0.031 RESID 59 (L): 2.617 -0.075 1.210 -0.232 0.808 -0.054 RESID 60 (R): -0.742 -0.384 ----- 0.782 0.180 0.111 RESID 64 (A): 0.908 0.023 ----- 0.465 -0.110 0.298 RESID 65 (F): -4.827 ----- -0.368 ----- 0.159 0.375 RESID 66 (S): 2.432 0.546 -0.219 -0.267 0.329 -0.060 RESID 67 (D): 2.270 0.109 -1.022 -0.477 -0.624 0.935 RESID 68 (L): 2.131 -0.095 1.136 1.026 1.707 0.245 RESID 69 (T): 0.050 -0.121 1.241 0.785 -0.255 1.264 RESID 70 (S): 1.471 0.250 2.683 0.518 -0.219 0.084 RESID 71 (Q): -0.190 0.053 -0.863 0.832 ----- 0.293 RESID 72 (L): -3.573 0.101 ----- -1.875 0.799 -1.026 RESID 73 (H): 6.743 0.135 0.336 -0.087 -0.311 -0.256 RESID 74 (I): 0.100 -0.104 -0.872 -0.358 1.295 0.787 RESID 75 (T): -6.890 0.212 ----- -0.179 0.725 -0.828 RESID 76 (P): ----- 0.152 ----- 3.576 -0.539 ----- RESID 77 (G): ----- ----- -0.891 -1.452 ----- ----- RESID 78 (T): -3.862 0.336 -0.184 -1.434 1.618 -0.471 RESID 79 (A): -0.073 -0.256 -0.570 2.440 2.134 -0.227 RESID 80 (Y): 1.921 -1.284 0.254 3.271 0.834 0.873 RESID 81 (Q): 0.873 0.005 1.299 2.222 -1.243 0.796 RESID 82 (S): -2.077 -0.032 -1.708 1.013 -0.305 0.437 RESID 83 (F): 0.891 -0.538 -0.954 2.610 0.204 -0.396 RESID 84 (E): -1.979 -0.210 -0.737 -0.850 0.821 -0.006 RESID 85 (Q): -0.488 -0.106 0.509 0.679 0.469 0.047 RESID 86 (V): -0.362 -0.619 0.435 3.032 0.293 0.444 RESID 87 (V): -3.569 -0.231 -0.369 1.216 0.138 -0.056 RESID 88 (N): -0.849 -0.378 1.450 -1.467 -1.319 -0.076 RESID 89 (E): -1.856 0.022 -1.551 0.101 1.165 -0.453 RESID 90 (L): 3.148 -0.312 -1.894 0.345 0.698 0.218 RESID 91 (F): -5.206 0.739 0.484 -1.473 -0.637 -0.422 RESID 92 (R): 1.237 0.520 1.272 2.555 1.258 0.347 RESID 93 (D): -4.281 0.274 -0.453 -0.969 -1.408 0.977 RESID 94 (G): -0.954 ----- -2.972 0.397 ----- -0.245 RESID 95 (V): -4.111 -0.220 -0.039 -0.816 2.693 0.717 RESID 96 (N): -8.010 -0.763 -1.418 1.020 -0.426 -1.289 RESID 97 (W): -0.439 -0.565 0.122 0.682 2.375 -0.561 RESID 98 (G): 1.571 ----- 0.711 1.617 ----- 0.061 RESID 99 (R): -1.785 -0.202 -0.654 1.874 2.026 0.692 RESID 100 (I): 1.755 0.033 0.419 2.638 -0.289 0.557 RESID 101 (V): 3.636 -0.253 1.911 2.420 -0.350 1.141 RESID 102 (A): 1.474 -0.474 -1.126 1.270 1.719 1.191 RESID 103 (F): -1.626 -0.185 -0.397 -0.801 -0.189 0.287 RESID 104 (F): 2.578 -0.810 0.432 4.967 -0.820 -0.620 RESID 105 (S): -2.294 1.571 1.172 2.045 0.738 1.361 RESID 106 (F): 2.092 -0.304 -1.836 0.392 -0.136 0.457 RESID 107 (G): 0.098 ----- 0.561 1.739 ----- -0.097 RESID 108 (G): -2.128 ----- -1.209 1.742 ----- 1.197 RESID 109 (A): 0.574 0.187 1.954 0.425 0.273 0.049 RESID 110 (L): -1.908 -0.475 0.682 0.072 1.649 0.461 RESID 111 (C): 1.121 -0.139 -1.196 1.037 -0.255 0.670 RESID 112 (V): -1.620 -0.073 -0.244 0.308 0.163 0.625 RESID 113 (E): -0.794 0.311 -0.862 -0.355 0.539 -0.470 RESID 114 (S): -0.790 -0.397 -0.502 1.704 -1.030 0.192 RESID 115 (V): -1.518 -0.217 -2.412 1.266 0.959 -0.433 RESID 116 (D): -0.742 0.098 0.838 0.551 0.524 -0.241 RESID 117 (K): -1.930 0.145 -0.251 -0.384 0.479 0.068 RESID 118 (E): -1.505 0.144 0.372 0.541 -0.472 -0.167 RESID 119 (M): 2.029 0.178 0.257 -0.466 0.343 0.388 RESID 120 (Q): 0.074 -0.193 -0.137 1.741 0.770 0.627 RESID 121 (V): 3.955 0.211 0.628 -0.783 -0.026 0.479 RESID 122 (L): -4.310 -0.321 -1.139 -1.206 1.828 -0.140 RESID 123 (V): 1.122 -0.194 -1.385 0.825 0.123 0.161 RESID 124 (S): -2.424 -0.368 0.564 0.166 -0.358 0.622 RESID 125 (R): 0.386 -0.459 -3.530 -0.817 -1.041 -0.738 RESID 126 (I): -1.303 0.511 0.958 0.196 0.701 -0.405 RESID 127 (A): -1.350 0.086 0.145 0.448 0.955 -0.115 RESID 128 (A): -1.682 0.140 1.784 0.161 -0.846 -0.344 RESID 129 (W): 5.408 0.126 2.718 -0.001 -0.275 1.650 RESID 130 (M): -3.985 0.069 -0.727 1.492 4.054 0.802 RESID 131 (A): 0.875 -0.241 -0.550 1.318 -0.714 0.865 RESID 132 (T): -2.475 0.074 -0.286 -1.095 0.486 0.324 RESID 133 (Y): 0.717 -0.139 1.067 1.830 0.890 -0.603 RESID 134 (L): -0.862 0.177 -0.960 1.124 0.838 0.515 RESID 135 (N): -1.058 -0.337 -0.815 0.074 0.742 -0.086 RESID 136 (D): -2.229 -0.309 -0.276 -0.050 -0.995 0.074 RESID 137 (H): -4.045 0.087 -1.081 -2.483 0.206 -0.299 RESID 138 (L): -2.514 0.329 -1.346 -0.732 1.368 -0.489 RESID 139 (E): 1.584 0.285 ----- -1.206 -0.510 -0.156 RESID 140 (P): ----- 0.043 0.850 0.779 -0.547 ----- RESID 141 (W): -0.940 -0.428 0.973 2.284 -0.522 -0.242 RESID 142 (I): 4.032 -0.385 0.583 0.793 1.169 -0.229 RESID 143 (Q): -0.867 0.058 0.627 0.161 0.545 0.739 RESID 144 (E): 0.336 0.117 -0.141 -0.559 1.477 -0.073 RESID 145 (N): 2.781 -0.288 -1.082 0.593 -1.205 -0.610 RESID 146 (G): -2.387 ----- 2.110 0.646 ----- -0.355 RESID 147 (G): 1.457 ----- -0.381 0.360 ----- 1.229 RESID 148 (W): -2.795 -0.060 0.935 -0.387 0.222 0.272 RESID 149 (D): -0.655 -0.020 1.589 0.184 0.237 0.117 RESID 150 (T): 3.202 -0.071 -1.290 0.736 -0.071 -0.875 RESID 151 (F): -0.045 -1.118 -0.127 0.425 -0.641 -1.306 RESID 152 (V): 0.894 -0.541 1.131 1.673 0.044 0.605 RESID 153 (E): 1.244 -0.182 0.724 0.774 0.194 -0.470 RESID 154 (L): -1.057 -0.136 0.649 0.487 1.788 0.364 RESID 155 (Y): -3.894 -0.378 0.767 3.000 0.543 0.191 RESID 156 (G): 1.597 ----- 0.108 1.067 ----- 0.989 RESID 157 (N): 0.842 0.154 -0.645 -0.885 -0.380 0.053 RESID 158 (N): -5.998 0.257 1.204 -3.346 0.655 -0.787 RESID 159 (A): 1.665 -0.296 -3.325 -0.630 0.786 0.279 RESID 160 (A): 1.831 -0.035 -1.583 -0.628 -0.211 0.578 RESID 161 (A): 0.328 0.233 -1.240 -1.447 0.795 -0.136 RESID 162 (E): 2.368 0.284 -1.205 -1.011 0.730 -0.285 RESID 163 (S): 0.416 0.104 -1.968 -1.573 0.437 0.365 RESID 164 (R): 2.694 0.026 ----- -0.239 0.735 0.399 RESID 165 (K): 1.834 -0.067 ----- -0.085 0.714 0.787 RESID 166 (G): 1.590 ----- 0.439 -0.968 ----- 0.757 RESID 167 (Q): -0.040 0.235 ----- -2.055 1.489 0.180 RESID 168 (E): 3.003 -0.274 ----- 0.812 0.715 0.582 RESID 169 (R): 1.353 0.353 ----- -2.289 0.592 0.650 RESID 170 (L): 4.247 -0.250 ----- -0.166 -0.911 0.667 DATA CS_STAT_INFO N RMS: 2.559 ppm Count: 160 Average Difference: -0.032 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 176 Average Difference: 0.018 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 152 Average Difference: 0.026 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.364 ppm Count: 164 Average Difference: -0.292 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 151 Average Difference: -0.350 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 160 Average Difference: -0.169 +/- 0.546 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.598 -0.223 RESID 3 (Q): C 176.529 176.529 177.695 -1.166 RESID 3 (Q): CA 56.755 56.755 56.216 0.539 RESID 3 (Q): CB 29.317 29.317 28.836 0.481 RESID 4 (S): N 116.817 116.817 114.795 2.022 RESID 4 (S): HA 4.446 4.446 4.276 0.170 RESID 4 (S): C 176.098 176.098 174.757 1.341 RESID 4 (S): CA 59.147 59.147 59.639 -0.492 RESID 4 (S): CB 63.459 63.459 62.521 0.938 RESID 4 (S): H 8.641 8.641 8.548 0.093 RESID 5 (N): N 122.817 122.817 119.360 3.457 RESID 5 (N): HA 4.036 4.036 3.979 0.056 RESID 5 (N): C 176.367 176.367 176.910 -0.543 RESID 5 (N): CA 56.222 56.222 54.800 1.422 RESID 5 (N): CB 38.469 38.469 37.425 1.044 RESID 5 (N): H 8.589 8.589 7.726 0.863 RESID 6 (R): N 120.088 120.088 120.956 -0.868 RESID 6 (R): HA 3.920 3.920 3.983 -0.063 RESID 6 (R): C 177.286 177.286 177.794 -0.508 RESID 6 (R): CA 59.911 59.911 59.319 0.592 RESID 6 (R): H 8.230 8.230 7.684 0.546 RESID 7 (E): N 117.907 117.907 119.851 -1.944 RESID 7 (E): HA 3.882 3.882 3.917 -0.035 RESID 7 (E): C 179.300 179.300 178.999 0.301 RESID 7 (E): CA 59.466 59.466 59.243 0.223 RESID 7 (E): CB 29.693 29.693 29.037 0.656 RESID 7 (E): H 7.975 7.975 7.602 0.373 RESID 8 (L): N 119.766 119.766 118.638 1.128 RESID 8 (L): HA 3.856 3.856 3.897 -0.042 RESID 8 (L): C 178.375 178.375 179.315 -0.940 RESID 8 (L): CA 58.251 58.251 57.623 0.628 RESID 8 (L): CB 42.104 42.104 40.397 1.707 RESID 8 (L): H 7.749 7.749 7.313 0.436 RESID 9 (V): N 117.742 117.742 118.585 -0.843 RESID 9 (V): HA 3.665 3.665 3.783 -0.118 RESID 9 (V): C 179.838 179.838 178.026 1.812 RESID 9 (V): CA 67.818 67.818 66.720 1.098 RESID 9 (V): CB 32.498 32.498 31.662 0.836 RESID 9 (V): H 7.716 7.716 7.385 0.331 RESID 10 (V): N 117.760 117.760 120.720 -2.960 RESID 10 (V): HA 2.815 2.815 3.497 -0.682 RESID 10 (V): C 178.668 178.668 177.829 0.839 RESID 10 (V): CA 67.110 67.110 66.805 0.305 RESID 10 (V): CB 31.467 31.467 30.519 0.948 RESID 10 (V): H 8.426 8.426 8.419 0.007 RESID 11 (D): N 121.135 121.135 119.432 1.703 RESID 11 (D): HA 4.064 4.064 4.191 -0.127 RESID 11 (D): C 177.488 177.488 178.607 -1.119 RESID 11 (D): CA 58.996 58.996 57.568 1.428 RESID 11 (D): CB 43.390 43.390 40.907 2.483 RESID 11 (D): H 8.192 8.192 8.513 -0.321 RESID 12 (F): N 120.222 120.222 119.727 0.495 RESID 12 (F): HA 3.963 3.963 4.406 -0.443 RESID 12 (F): C 178.008 178.008 177.122 0.886 RESID 12 (F): CA 63.432 63.432 61.360 2.072 RESID 12 (F): CB 40.081 40.081 39.436 0.645 RESID 12 (F): H 8.246 8.246 7.695 0.551 RESID 13 (L): N 116.847 116.847 120.902 -4.055 RESID 13 (L): HA 3.977 3.977 3.829 0.148 RESID 13 (L): C 179.511 179.511 178.936 0.575 RESID 13 (L): CA 58.421 58.421 58.589 -0.168 RESID 13 (L): CB 41.726 41.726 41.580 0.146 RESID 13 (L): H 8.918 8.918 8.179 0.739 RESID 14 (S): N 114.271 114.271 114.326 -0.055 RESID 14 (S): HA 4.272 4.272 4.167 0.105 RESID 14 (S): C 177.166 177.166 176.473 0.693 RESID 14 (S): CA 62.926 62.926 61.697 1.229 RESID 14 (S): CB 62.677 62.677 63.218 -0.541 RESID 14 (S): H 8.559 8.559 8.698 -0.139 RESID 15 (Y): N 125.292 125.292 122.140 3.152 RESID 15 (Y): HA 4.389 4.389 4.179 0.210 RESID 15 (Y): C 178.269 178.269 177.112 1.157 RESID 15 (Y): CA 60.215 60.215 61.235 -1.020 RESID 15 (Y): CB 38.151 38.151 38.506 -0.355 RESID 15 (Y): H 8.305 8.305 7.701 0.604 RESID 16 (K): N 120.173 120.173 118.019 2.154 RESID 16 (K): HA 3.804 3.804 3.954 -0.150 RESID 16 (K): C 180.415 180.415 178.660 1.755 RESID 16 (K): CA 57.438 57.438 57.386 0.052 RESID 16 (K): CB 30.037 30.037 31.858 -1.821 RESID 16 (K): H 8.264 8.264 7.890 0.374 RESID 17 (L): N 118.800 118.800 119.618 -0.818 RESID 17 (L): HA 4.058 4.058 4.317 -0.259 RESID 17 (L): C 177.105 177.105 178.838 -1.733 RESID 17 (L): CA 58.793 58.793 56.124 2.669 RESID 17 (L): CB 41.425 41.425 40.855 0.570 RESID 17 (L): H 8.693 8.693 8.050 0.643 RESID 18 (S): N 117.762 117.762 114.279 3.483 RESID 18 (S): HA 4.706 4.706 4.099 0.607 RESID 18 (S): C 178.503 178.503 175.725 2.778 RESID 18 (S): CA 61.704 61.704 61.234 0.470 RESID 18 (S): CB 62.859 62.859 62.987 -0.128 RESID 18 (S): H 8.437 8.437 7.531 0.906 RESID 19 (Q): N 122.817 122.817 117.141 5.676 RESID 19 (Q): HA 4.018 4.018 4.152 -0.134 RESID 19 (Q): C 177.172 177.172 176.526 0.646 RESID 19 (Q): CA 58.499 58.499 57.496 1.003 RESID 19 (Q): CB 28.990 28.990 28.425 0.565 RESID 19 (Q): H 7.652 7.652 7.634 0.018 RESID 20 (K): N 116.692 116.692 117.862 -1.170 RESID 20 (K): HA 4.425 4.425 4.502 -0.077 RESID 20 (K): C 175.539 175.539 177.294 -1.755 RESID 20 (K): CA 54.153 54.153 55.803 -1.650 RESID 20 (K): CB 32.916 32.916 33.956 -1.040 RESID 20 (K): H 7.266 7.266 7.679 -0.413 RESID 21 (G): N 105.457 105.457 106.923 -1.466 RESID 21 (G): C 174.021 174.021 173.889 0.132 RESID 21 (G): CA 45.456 45.456 45.084 0.372 RESID 21 (G): H 7.589 7.589 8.262 -0.673 RESID 22 (Y): N 119.668 119.668 119.316 0.352 RESID 22 (Y): HA 5.116 5.116 4.849 0.267 RESID 22 (Y): C 175.042 175.042 174.316 0.726 RESID 22 (Y): CA 55.437 55.437 57.186 -1.749 RESID 22 (Y): CB 41.219 41.219 42.189 -0.970 RESID 22 (Y): H 7.842 7.842 8.341 -0.499 RESID 23 (S): N 115.031 115.031 114.386 0.645 RESID 23 (S): HA 4.941 4.941 4.783 0.158 RESID 23 (S): C 174.557 174.557 174.630 -0.073 RESID 23 (S): CA 56.706 56.706 55.303 1.403 RESID 23 (S): CB 65.093 65.093 65.229 -0.136 RESID 23 (S): H 8.634 8.634 8.417 0.217 RESID 24 (W): N 127.808 127.808 128.588 -0.780 RESID 24 (W): HA 4.297 4.297 4.467 -0.170 RESID 24 (W): C 176.997 176.997 177.212 -0.215 RESID 24 (W): CA 60.593 60.593 60.589 0.004 RESID 24 (W): CB 30.889 30.889 29.553 1.336 RESID 24 (W): H 9.091 9.091 9.274 -0.183 RESID 25 (S): N 111.115 111.115 113.786 -2.671 RESID 25 (S): HA 4.079 4.079 3.090 0.989 RESID 25 (S): C 175.305 175.305 175.471 -0.166 RESID 25 (S): CA 60.439 60.439 59.142 1.296 RESID 25 (S): CB 62.973 62.973 62.025 0.948 RESID 25 (S): H 8.301 8.301 7.864 0.437 RESID 26 (Q): N 119.253 119.253 117.874 1.379 RESID 26 (Q): HA 3.857 3.857 3.835 0.022 RESID 26 (Q): C 176.318 176.318 176.755 -0.437 RESID 26 (Q): CA 57.258 57.258 57.839 -0.581 RESID 26 (Q): CB 28.738 28.738 28.142 0.596 RESID 26 (Q): H 7.478 7.478 8.016 -0.538 RESID 27 (F): N 115.735 115.735 114.402 1.333 RESID 27 (F): HA 4.603 4.603 4.556 0.047 RESID 27 (F): C 174.852 174.852 175.641 -0.789 RESID 27 (F): CA 56.468 56.468 57.221 -0.753 RESID 27 (F): CB 40.305 40.305 40.091 0.214 RESID 27 (F): H 7.221 7.221 7.169 0.052 RESID 28 (S): N 113.528 113.528 114.531 -1.003 RESID 28 (S): HA 4.088 4.088 4.471 -0.383 RESID 28 (S): C 173.632 173.632 172.508 1.124 RESID 28 (S): CA 57.445 57.445 58.426 -0.981 RESID 28 (S): CB 63.955 63.955 64.895 -0.940 RESID 28 (S): H 7.161 7.161 7.462 -0.301 RESID 29 (D): N 122.859 122.859 121.660 1.199 RESID 29 (D): HA 4.590 4.590 4.979 -0.389 RESID 29 (D): C 176.298 176.298 177.904 -1.606 RESID 29 (D): CA 54.109 54.109 53.722 0.387 RESID 29 (D): CB 41.254 41.254 42.705 -1.451 RESID 29 (D): H 8.356 8.356 8.461 -0.105 RESID 30 (V): N 119.305 119.305 120.607 -1.302 RESID 30 (V): HA 4.093 4.093 3.713 0.380 RESID 30 (V): C 176.189 176.189 176.763 -0.574 RESID 30 (V): CA 62.422 62.422 66.293 -3.871 RESID 30 (V): CB 33.194 33.194 30.670 2.524 RESID 30 (V): H 7.967 7.967 7.520 0.447 RESID 31 (E): N 124.780 124.780 117.935 6.845 RESID 31 (E): HA 4.295 4.295 4.610 -0.315 RESID 31 (E): C 176.499 176.499 177.603 -1.104 RESID 31 (E): CA 56.578 56.578 56.733 -0.155 RESID 31 (E): CB 30.343 30.343 29.179 1.164 RESID 31 (E): H 8.548 8.548 8.367 0.181 RESID 32 (E): N 122.420 122.420 121.182 1.238 RESID 32 (E): HA 4.233 4.233 4.023 0.210 RESID 32 (E): C 176.164 176.164 176.901 -0.737 RESID 32 (E): CA 56.665 56.665 59.155 -2.490 RESID 32 (E): CB 30.498 30.498 29.338 1.160 RESID 32 (E): H 8.457 8.457 8.381 0.076 RESID 33 (N): N 119.783 119.783 116.232 3.551 RESID 33 (N): HA 4.689 4.689 4.730 -0.041 RESID 33 (N): C 174.996 174.996 175.555 -0.559 RESID 33 (N): CA 53.396 53.396 54.728 -1.333 RESID 33 (N): CB 38.999 38.999 39.694 -0.695 RESID 33 (N): H 8.529 8.529 7.763 0.765 RESID 34 (R): N 122.217 122.217 121.278 0.939 RESID 34 (R): HA 4.425 4.425 4.625 -0.200 RESID 34 (R): C 176.461 176.461 174.676 1.785 RESID 34 (R): CA 56.149 56.149 55.351 0.798 RESID 34 (R): CB 30.959 30.959 31.446 -0.487 RESID 34 (R): H 8.365 8.365 8.137 0.228 RESID 35 (T): N 115.986 115.986 115.048 0.938 RESID 35 (T): HA 4.328 4.328 4.746 -0.418 RESID 35 (T): C 174.409 174.409 174.515 -0.106 RESID 35 (T): CA 62.108 62.108 60.705 1.403 RESID 35 (T): CB 69.854 69.854 69.239 0.615 RESID 35 (T): H 8.300 8.300 8.463 -0.163 RESID 36 (E): N 123.177 123.177 126.384 -3.207 RESID 36 (E): HA 4.311 4.311 4.253 0.058 RESID 36 (E): C 175.637 175.637 176.239 -0.602 RESID 36 (E): CA 56.354 56.354 56.321 0.033 RESID 36 (E): CB 30.431 30.431 29.253 1.178 RESID 36 (E): H 8.423 8.423 8.835 -0.412 RESID 37 (A): N 126.240 126.240 124.160 2.080 RESID 37 (A): HA 4.611 4.611 4.421 0.190 RESID 37 (A): CA 50.603 50.603 50.965 -0.362 RESID 37 (A): CB 18.656 18.656 18.308 0.348 RESID 37 (A): H 8.321 8.321 8.080 0.241 RESID 38 (P): HA 4.427 4.427 4.399 0.028 RESID 38 (P): C 177.061 177.061 176.236 0.825 RESID 38 (P): CA 63.229 63.229 62.568 0.661 RESID 38 (P): CB 32.216 32.216 32.515 -0.299 RESID 39 (E): N 121.250 121.250 115.532 5.718 RESID 39 (E): HA 4.298 4.298 4.202 0.096 RESID 39 (E): C 177.118 177.118 175.730 1.388 RESID 39 (E): CA 56.993 56.993 56.749 0.244 RESID 39 (E): CB 30.524 30.524 29.791 0.733 RESID 39 (E): H 8.648 8.648 8.505 0.143 RESID 40 (G): N 110.347 110.347 106.992 3.355 RESID 40 (G): C 174.654 174.654 173.654 1.000 RESID 40 (G): CA 45.645 45.645 44.651 0.994 RESID 40 (G): H 8.533 8.533 7.712 0.821 RESID 41 (T): N 113.025 113.025 114.435 -1.410 RESID 41 (T): HA 4.388 4.388 4.112 0.276 RESID 41 (T): C 175.573 175.573 175.452 0.121 RESID 41 (T): CA 62.426 62.426 65.007 -2.581 RESID 41 (T): CB 70.005 70.005 69.224 0.781 RESID 41 (T): H 8.229 8.229 7.869 0.360 RESID 42 (E): N 123.335 123.335 119.879 3.456 RESID 42 (E): HA 4.335 4.335 4.341 -0.006 RESID 42 (E): C 177.283 177.283 177.974 -0.691 RESID 42 (E): CA 57.760 57.760 58.057 -0.297 RESID 42 (E): CB 29.844 29.844 29.767 0.077 RESID 42 (E): H 8.887 8.887 8.840 0.047 RESID 43 (S): N 115.443 115.443 117.385 -1.942 RESID 43 (S): HA 4.417 4.417 4.089 0.328 RESID 43 (S): C 175.798 175.798 176.370 -0.572 RESID 43 (S): CA 59.056 59.056 60.945 -1.889 RESID 43 (S): CB 63.783 63.783 62.460 1.323 RESID 43 (S): H 8.468 8.468 8.510 -0.042 RESID 44 (E): N 123.106 123.106 123.479 -0.373 RESID 44 (E): HA 3.992 3.992 3.994 -0.002 RESID 44 (E): C 177.925 177.925 178.333 -0.408 RESID 44 (E): CA 59.108 59.108 59.474 -0.366 RESID 44 (E): CB 29.565 29.565 29.410 0.155 RESID 44 (E): H 8.282 8.282 8.566 -0.284 RESID 45 (A): N 120.850 120.850 121.581 -0.731 RESID 45 (A): HA 4.147 4.147 4.240 -0.093 RESID 45 (A): C 180.635 180.635 179.797 0.838 RESID 45 (A): CA 55.241 55.241 54.843 0.398 RESID 45 (A): CB 18.716 18.716 18.604 0.112 RESID 45 (A): H 8.233 8.233 7.580 0.653 RESID 46 (V): N 118.913 118.913 119.928 -1.015 RESID 46 (V): HA 3.503 3.503 3.736 -0.233 RESID 46 (V): C 176.771 176.771 178.146 -1.375 RESID 46 (V): CA 66.229 66.229 66.455 -0.226 RESID 46 (V): CB 31.865 31.865 31.158 0.707 RESID 46 (V): H 7.548 7.548 7.536 0.012 RESID 47 (K): N 117.935 117.935 117.889 0.046 RESID 47 (K): HA 3.737 3.737 3.825 -0.088 RESID 47 (K): C 178.951 178.951 178.932 0.019 RESID 47 (K): CA 59.828 59.828 59.637 0.191 RESID 47 (K): CB 32.573 32.573 31.688 0.885 RESID 47 (K): H 7.456 7.456 8.668 -1.212 RESID 48 (Q): N 116.287 116.287 118.750 -2.463 RESID 48 (Q): HA 3.717 3.717 4.152 -0.435 RESID 48 (Q): C 177.590 177.590 178.366 -0.776 RESID 48 (Q): CA 59.075 59.075 58.164 0.910 RESID 48 (Q): CB 28.165 28.165 28.273 -0.108 RESID 48 (Q): H 8.179 8.179 7.593 0.586 RESID 49 (A): N 120.449 120.449 122.453 -2.004 RESID 49 (A): HA 4.267 4.267 4.349 -0.082 RESID 49 (A): C 179.633 179.633 179.598 0.035 RESID 49 (A): CA 55.095 55.095 54.624 0.471 RESID 49 (A): CB 18.769 18.769 18.948 -0.179 RESID 49 (A): H 7.814 7.814 8.025 -0.211 RESID 50 (L): N 120.427 120.427 120.159 0.268 RESID 50 (L): HA 4.148 4.148 4.109 0.039 RESID 50 (L): C 179.311 179.311 179.213 0.098 RESID 50 (L): CA 58.647 58.647 58.215 0.432 RESID 50 (L): CB 42.388 42.388 41.444 0.944 RESID 50 (L): H 8.484 8.484 8.713 -0.229 RESID 51 (R): N 118.902 118.902 118.365 0.537 RESID 51 (R): HA 3.819 3.819 4.491 -0.672 RESID 51 (R): C 178.533 178.533 178.498 0.035 RESID 51 (R): CA 61.065 61.065 59.189 1.876 RESID 51 (R): CB 30.927 30.927 29.551 1.376 RESID 51 (R): H 8.254 8.254 8.182 0.072 RESID 52 (E): N 116.705 116.705 121.023 -4.318 RESID 52 (E): HA 4.174 4.174 4.184 -0.010 RESID 52 (E): C 180.043 180.043 178.808 1.235 RESID 52 (E): CA 59.602 59.602 59.136 0.466 RESID 52 (E): CB 29.710 29.710 29.448 0.262 RESID 52 (E): H 8.004 8.004 7.826 0.178 RESID 53 (A): N 123.844 123.844 121.544 2.300 RESID 53 (A): HA 4.498 4.498 4.165 0.333 RESID 53 (A): C 181.211 181.211 179.593 1.618 RESID 53 (A): CA 55.332 55.332 54.568 0.764 RESID 53 (A): CB 19.172 19.172 18.623 0.549 RESID 53 (A): H 8.902 8.902 8.788 0.114 RESID 54 (G): N 107.440 107.440 107.202 0.238 RESID 54 (G): C 176.292 176.292 175.988 0.304 RESID 54 (G): CA 47.128 47.128 46.977 0.151 RESID 54 (G): H 9.226 9.226 8.481 0.745 RESID 55 (D): N 124.089 124.089 122.385 1.704 RESID 55 (D): HA 4.554 4.554 4.677 -0.123 RESID 55 (D): C 179.131 179.131 178.509 0.622 RESID 55 (D): CA 57.971 57.971 57.358 0.612 RESID 55 (D): CB 39.803 39.803 41.132 -1.329 RESID 55 (D): H 8.673 8.673 8.304 0.369 RESID 56 (E): N 121.669 121.669 117.732 3.937 RESID 56 (E): HA 4.173 4.173 4.177 -0.004 RESID 56 (E): C 178.660 178.660 178.504 0.156 RESID 56 (E): CA 59.685 59.685 58.753 0.932 RESID 56 (E): CB 29.569 29.569 29.603 -0.034 RESID 56 (E): H 8.282 8.282 7.803 0.479 RESID 57 (F): N 122.187 122.187 119.907 2.280 RESID 57 (F): HA 4.058 4.058 4.568 -0.510 RESID 57 (F): C 176.939 176.939 176.644 0.295 RESID 57 (F): CA 62.544 62.544 60.110 2.434 RESID 57 (F): CB 40.424 40.424 40.321 0.103 RESID 57 (F): H 8.700 8.700 7.944 0.756 RESID 58 (E): N 118.258 118.258 120.215 -1.957 RESID 58 (E): HA 3.790 3.790 4.307 -0.517 RESID 58 (E): C 177.688 177.688 178.873 -1.185 RESID 58 (E): CA 59.740 59.740 59.637 0.103 RESID 58 (E): CB 30.006 30.006 29.905 0.101 RESID 58 (E): H 8.695 8.695 8.032 0.663 RESID 59 (L): N 118.684 118.684 116.816 1.868 RESID 59 (L): HA 4.035 4.035 3.877 0.158 RESID 59 (L): C 179.379 179.379 178.751 0.628 RESID 59 (L): CA 58.034 58.034 58.505 -0.471 RESID 59 (L): CB 42.266 42.266 41.588 0.678 RESID 59 (L): H 7.941 7.941 7.448 0.493 RESID 60 (R): N 117.228 117.228 119.448 -2.220 RESID 60 (R): HA 3.774 3.774 3.992 -0.218 RESID 60 (R): CA 58.716 58.716 58.912 -0.196 RESID 60 (R): CB 30.428 30.428 30.017 0.411 RESID 60 (R): H 7.587 7.587 7.709 -0.122 RESID 64 (A): N 121.699 121.699 121.338 0.361 RESID 64 (A): HA 4.379 4.379 4.189 0.190 RESID 64 (A): CA 53.756 53.756 54.379 -0.623 RESID 64 (A): CB 19.538 19.538 18.577 0.961 RESID 64 (A): H 8.076 8.076 7.404 0.672 RESID 65 (F): N 115.362 115.362 120.072 -4.710 RESID 65 (F): C 176.282 176.282 176.977 -0.695 RESID 65 (F): CB 39.029 39.029 38.988 0.041 RESID 65 (F): H 8.191 8.191 8.697 -0.506 RESID 66 (S): N 115.192 115.192 113.303 1.889 RESID 66 (S): HA 4.331 4.331 3.679 0.652 RESID 66 (S): C 175.456 175.456 176.473 -1.017 RESID 66 (S): CA 60.574 60.574 61.349 -0.775 RESID 66 (S): CB 63.361 63.361 62.893 0.468 RESID 66 (S): H 7.835 7.835 7.722 0.113 RESID 67 (D): N 124.040 124.040 122.862 1.178 RESID 67 (D): HA 4.658 4.658 4.593 0.065 RESID 67 (D): C 177.566 177.566 178.342 -0.776 RESID 67 (D): CA 55.296 55.296 56.121 -0.825 RESID 67 (D): CB 40.578 40.578 41.152 -0.574 RESID 67 (D): H 8.483 8.483 7.912 0.571 RESID 68 (L): N 122.447 122.447 120.726 1.721 RESID 68 (L): HA 4.033 4.033 4.128 -0.095 RESID 68 (L): C 179.266 179.266 178.378 0.888 RESID 68 (L): CA 58.413 58.413 57.428 0.985 RESID 68 (L): CB 43.054 43.054 41.212 1.842 RESID 68 (L): H 9.025 9.025 8.637 0.388 RESID 69 (T): N 110.572 110.572 112.669 -2.097 RESID 69 (T): HA 3.824 3.824 3.830 -0.006 RESID 69 (T): C 178.068 178.068 176.706 1.362 RESID 69 (T): CA 66.646 66.646 66.484 0.162 RESID 69 (T): CB 68.124 68.124 67.637 0.487 RESID 69 (T): H 9.007 9.007 7.732 1.275 RESID 70 (S): N 117.644 117.644 115.236 2.408 RESID 70 (S): HA 4.345 4.345 4.056 0.289 RESID 70 (S): C 178.468 178.468 175.744 2.724 RESID 70 (S): CA 61.140 61.140 60.247 0.893 RESID 70 (S): CB 62.779 62.779 62.740 0.038 RESID 70 (S): H 7.771 7.771 7.752 0.019 RESID 71 (Q): N 119.347 119.347 119.666 -0.319 RESID 71 (Q): HA 4.030 4.030 3.919 0.111 RESID 71 (Q): C 177.013 177.013 178.190 -1.177 RESID 71 (Q): CA 58.318 58.318 57.840 0.478 RESID 71 (Q): H 7.937 7.937 7.609 0.328 RESID 72 (L): N 115.012 115.012 118.017 -3.005 RESID 72 (L): HA 4.327 4.327 4.187 0.140 RESID 72 (L): CA 54.491 54.491 56.375 -1.884 RESID 72 (L): CB 42.493 42.493 41.530 0.963 RESID 72 (L): H 7.715 7.715 8.762 -1.047 RESID 73 (H): N 118.079 118.079 111.559 6.520 RESID 73 (H): HA 4.337 4.337 4.244 0.093 RESID 73 (H): C 174.826 174.826 174.865 -0.039 RESID 73 (H): CA 56.188 56.188 56.396 -0.208 RESID 73 (H): CB 27.203 27.203 27.353 -0.150 RESID 73 (H): H 7.586 7.586 7.511 0.075 RESID 74 (I): N 118.488 118.488 119.203 -0.715 RESID 74 (I): HA 3.878 3.878 3.969 -0.091 RESID 74 (I): C 175.446 175.446 176.337 -0.891 RESID 74 (I): CA 62.196 62.196 63.087 -0.892 RESID 74 (I): CB 37.714 37.714 36.492 1.222 RESID 74 (I): H 8.404 8.404 7.697 0.707 RESID 75 (T): N 115.051 115.051 123.669 -8.618 RESID 75 (T): HA 4.981 4.981 4.730 0.251 RESID 75 (T): CA 59.156 59.156 59.505 -0.349 RESID 75 (T): CB 71.031 71.031 70.142 0.889 RESID 75 (T): H 7.299 7.299 8.086 -0.787 RESID 76 (P): HA 4.377 4.377 4.290 0.087 RESID 76 (P): CA 67.039 67.039 63.406 3.633 RESID 76 (P): CB 31.560 31.560 32.160 -0.600 RESID 77 (G): C 175.290 175.290 176.378 -1.088 RESID 77 (G): CA 46.132 46.132 47.852 -1.720 RESID 78 (T): N 108.623 108.623 113.146 -4.523 RESID 78 (T): HA 4.875 4.875 4.229 0.646 RESID 78 (T): C 175.811 175.811 176.081 -0.270 RESID 78 (T): CA 61.607 61.607 63.324 -1.717 RESID 78 (T): CB 69.835 69.835 68.172 1.663 RESID 78 (T): H 7.625 7.625 8.192 -0.567 RESID 79 (A): N 125.564 125.564 125.576 -0.012 RESID 79 (A): HA 4.121 4.121 4.342 -0.221 RESID 79 (A): C 177.751 177.751 178.408 -0.657 RESID 79 (A): CA 56.441 56.441 54.062 2.379 RESID 79 (A): CB 20.440 20.440 18.352 2.088 RESID 79 (A): H 7.846 7.846 8.212 -0.366 RESID 80 (Y): N 117.955 117.955 116.284 1.671 RESID 80 (Y): HA 2.830 2.830 4.499 -1.669 RESID 80 (Y): C 176.599 176.599 177.262 -0.663 RESID 80 (Y): CA 61.652 61.652 59.429 2.223 RESID 80 (Y): CB 37.164 37.164 36.953 0.211 RESID 80 (Y): H 8.873 8.873 8.465 0.408 RESID 81 (Q): N 117.800 117.800 118.983 -1.183 RESID 81 (Q): HA 3.835 3.835 3.736 0.099 RESID 81 (Q): C 179.282 179.282 177.932 1.350 RESID 81 (Q): CA 59.293 59.293 58.368 0.925 RESID 81 (Q): CB 28.164 28.164 28.875 -0.711 RESID 81 (Q): H 8.079 8.079 7.316 0.763 RESID 82 (S): N 115.757 115.757 117.231 -1.474 RESID 82 (S): HA 4.281 4.281 4.270 0.011 RESID 82 (S): C 174.492 174.492 176.346 -1.854 RESID 82 (S): CA 62.989 62.989 61.914 1.075 RESID 82 (S): CB 63.270 63.270 63.463 -0.193 RESID 82 (S): H 7.853 7.853 7.453 0.400 RESID 83 (F): N 122.569 122.569 121.728 0.841 RESID 83 (F): HA 3.929 3.929 4.536 -0.607 RESID 83 (F): C 175.544 175.544 176.458 -0.914 RESID 83 (F): CA 62.815 62.815 59.737 3.078 RESID 83 (F): CB 39.957 39.957 39.606 0.351 RESID 83 (F): H 8.462 8.462 8.798 -0.336 RESID 84 (E): N 117.917 117.917 120.417 -2.500 RESID 84 (E): HA 3.473 3.473 3.664 -0.191 RESID 84 (E): C 177.756 177.756 178.472 -0.716 RESID 84 (E): CA 59.323 59.323 59.987 -0.664 RESID 84 (E): CB 30.036 30.036 29.110 0.926 RESID 84 (E): H 8.582 8.582 7.750 0.832 RESID 85 (Q): N 116.900 116.900 117.629 -0.729 RESID 85 (Q): HA 3.862 3.862 3.950 -0.088 RESID 85 (Q): C 179.119 179.119 178.626 0.493 RESID 85 (Q): CA 59.109 59.109 58.534 0.575 RESID 85 (Q): CB 28.635 28.635 28.512 0.122 RESID 85 (Q): H 7.818 7.818 7.713 0.105 RESID 86 (V): N 118.352 118.352 118.246 0.106 RESID 86 (V): HA 3.218 3.218 3.703 -0.485 RESID 86 (V): C 177.648 177.648 177.750 -0.102 RESID 86 (V): CA 66.665 66.665 64.861 1.804 RESID 86 (V): CB 31.716 31.716 30.866 0.850 RESID 86 (V): H 7.657 7.657 7.115 0.542 RESID 87 (V): N 116.931 116.931 120.315 -3.384 RESID 87 (V): HA 3.153 3.153 3.457 -0.304 RESID 87 (V): C 176.859 176.859 177.375 -0.516 RESID 87 (V): CA 66.671 66.671 65.614 1.057 RESID 87 (V): CB 31.137 31.137 31.313 -0.176 RESID 87 (V): H 7.916 7.916 8.032 -0.116 RESID 88 (N): N 116.208 116.208 116.941 -0.733 RESID 88 (N): HA 4.319 4.319 4.740 -0.421 RESID 88 (N): C 178.461 178.461 177.478 0.983 RESID 88 (N): CA 55.193 55.193 56.650 -1.457 RESID 88 (N): CB 37.556 37.556 38.727 -1.171 RESID 88 (N): H 8.230 8.230 8.521 -0.291 RESID 89 (E): N 118.588 118.588 120.454 -1.866 RESID 89 (E): HA 4.026 4.026 4.039 -0.013 RESID 89 (E): C 177.343 177.343 178.352 -1.009 RESID 89 (E): CA 58.465 58.465 58.455 0.010 RESID 89 (E): CB 29.973 29.973 28.913 1.060 RESID 89 (E): H 7.160 7.160 7.759 -0.599 RESID 90 (L): N 123.828 123.828 119.622 4.206 RESID 90 (L): HA 3.659 3.659 4.010 -0.351 RESID 90 (L): C 175.771 175.771 178.468 -2.697 RESID 90 (L): CA 57.819 57.819 57.224 0.595 RESID 90 (L): CB 42.350 42.350 42.172 0.178 RESID 90 (L): H 8.101 8.101 8.117 -0.016 RESID 91 (F): N 108.652 108.652 114.511 -5.859 RESID 91 (F): HA 5.145 5.145 4.447 0.698 RESID 91 (F): C 177.362 177.362 176.527 0.835 RESID 91 (F): CA 56.742 56.742 58.028 -1.286 RESID 91 (F): CB 38.619 38.619 39.249 -0.630 RESID 91 (F): H 6.874 6.874 7.396 -0.522 RESID 92 (R): N 123.523 123.523 122.261 1.262 RESID 92 (R): HA 3.890 3.890 3.327 0.563 RESID 92 (R): C 177.644 177.644 176.330 1.314 RESID 92 (R): CA 60.208 60.208 57.834 2.374 RESID 92 (R): CB 29.894 29.894 28.941 0.953 RESID 92 (R): H 7.316 7.316 7.034 0.282 RESID 93 (D): N 113.434 113.434 117.751 -4.317 RESID 93 (D): HA 4.785 4.785 4.561 0.224 RESID 93 (D): C 175.715 175.715 175.914 -0.199 RESID 93 (D): CA 52.755 52.755 53.499 -0.744 RESID 93 (D): CB 40.286 40.286 41.554 -1.268 RESID 93 (D): H 8.421 8.421 7.461 0.960 RESID 94 (G): N 107.775 107.775 108.253 -0.478 RESID 94 (G): C 170.498 170.498 173.422 -2.924 RESID 94 (G): CA 44.900 44.900 44.483 0.417 RESID 94 (G): H 7.223 7.223 7.454 -0.231 RESID 95 (V): N 116.918 116.918 120.808 -3.890 RESID 95 (V): HA 3.629 3.629 3.858 -0.229 RESID 95 (V): C 174.179 174.179 174.553 -0.374 RESID 95 (V): CA 61.713 61.713 62.453 -0.740 RESID 95 (V): CB 34.267 34.267 31.128 3.139 RESID 95 (V): H 7.787 7.787 7.487 0.300 RESID 96 (N): N 115.062 115.062 125.511 -10.449 RESID 96 (N): HA 3.972 3.972 5.313 -1.341 RESID 96 (N): C 174.675 174.675 176.323 -1.648 RESID 96 (N): CA 52.336 52.336 51.055 1.281 RESID 96 (N): CB 39.769 39.769 40.421 -0.652 RESID 96 (N): H 6.260 6.260 7.915 -1.655 RESID 97 (W): N 118.322 118.322 120.953 -2.631 RESID 97 (W): HA 3.820 3.820 4.316 -0.496 RESID 97 (W): C 178.521 178.521 178.619 -0.098 RESID 97 (W): CA 60.648 60.648 61.951 -1.303 RESID 97 (W): CB 31.880 31.880 29.173 2.707 RESID 97 (W): H 8.209 8.209 8.164 0.045 RESID 98 (G): N 107.029 107.029 105.695 1.334 RESID 98 (G): C 176.745 176.745 176.324 0.421 RESID 98 (G): CA 47.736 47.736 46.355 1.381 RESID 98 (G): H 8.659 8.659 9.010 -0.351 RESID 99 (R): N 120.209 120.209 122.356 -2.147 RESID 99 (R): HA 3.772 3.772 4.111 -0.339 RESID 99 (R): C 177.862 177.862 178.595 -0.733 RESID 99 (R): CA 60.009 60.009 57.852 2.157 RESID 99 (R): CB 31.624 31.624 29.821 1.803 RESID 99 (R): H 8.456 8.456 7.595 0.861 RESID 100 (I): N 120.631 120.631 120.134 0.497 RESID 100 (I): HA 3.957 3.957 3.854 0.103 RESID 100 (I): C 177.971 177.971 177.808 0.163 RESID 100 (I): CA 67.558 67.558 65.225 2.333 RESID 100 (I): CB 37.609 37.609 37.698 -0.089 RESID 100 (I): H 7.877 7.877 7.488 0.389 RESID 101 (V): N 122.801 122.801 120.755 2.046 RESID 101 (V): HA 3.428 3.428 3.674 -0.246 RESID 101 (V): C 178.379 178.379 177.568 0.811 RESID 101 (V): CA 68.274 68.274 67.364 0.910 RESID 101 (V): CB 31.354 31.354 30.832 0.522 RESID 101 (V): H 8.473 8.473 7.453 1.020 RESID 102 (A): N 123.570 123.570 122.313 1.257 RESID 102 (A): HA 2.861 2.861 2.704 0.157 RESID 102 (A): C 177.551 177.551 178.845 -1.294 RESID 102 (A): CA 55.180 55.180 54.577 0.604 RESID 102 (A): CB 19.385 19.385 17.445 1.940 RESID 102 (A): H 8.161 8.161 7.530 0.631 RESID 103 (F): N 119.592 119.592 120.040 -0.448 RESID 103 (F): HA 3.928 3.928 4.085 -0.157 RESID 103 (F): C 176.397 176.397 177.018 -0.621 RESID 103 (F): CA 61.015 61.015 61.549 -0.534 RESID 103 (F): CB 39.026 39.026 39.127 -0.101 RESID 103 (F): H 8.214 8.214 7.994 0.220 RESID 104 (F): N 119.761 119.761 116.753 3.008 RESID 104 (F): HA 3.392 3.392 3.876 -0.484 RESID 104 (F): C 177.642 177.642 176.711 0.931 RESID 104 (F): CA 63.021 63.021 58.396 4.625 RESID 104 (F): CB 37.279 37.279 38.135 -0.856 RESID 104 (F): H 8.273 8.273 8.635 -0.362 RESID 105 (S): N 114.438 114.438 117.342 -2.904 RESID 105 (S): HA 4.451 4.451 2.768 1.683 RESID 105 (S): C 177.361 177.361 176.339 1.022 RESID 105 (S): CA 63.513 63.513 61.739 1.774 RESID 105 (S): CB 63.541 63.541 62.877 0.664 RESID 105 (S): H 8.561 8.561 7.969 0.592 RESID 106 (F): N 123.952 123.952 121.671 2.281 RESID 106 (F): HA 4.243 4.243 4.481 -0.238 RESID 106 (F): C 175.910 175.910 177.695 -1.785 RESID 106 (F): CA 60.766 60.766 60.305 0.461 RESID 106 (F): CB 39.252 39.252 39.140 0.112 RESID 106 (F): H 9.080 9.080 8.411 0.669 RESID 107 (G): N 106.596 106.596 106.828 -0.232 RESID 107 (G): C 176.343 176.343 175.744 0.599 RESID 107 (G): CA 48.122 48.122 46.367 1.755 RESID 107 (G): H 8.066 8.066 7.793 0.273 RESID 108 (G): N 107.141 107.141 109.346 -2.205 RESID 108 (G): C 174.278 174.278 175.605 -1.327 RESID 108 (G): CA 47.982 47.982 46.698 1.284 RESID 108 (G): H 8.920 8.920 8.137 0.783 RESID 109 (A): N 124.542 124.542 123.603 0.939 RESID 109 (A): HA 4.177 4.177 4.036 0.141 RESID 109 (A): C 180.616 180.616 178.648 1.968 RESID 109 (A): CA 55.013 55.013 54.398 0.615 RESID 109 (A): CB 18.530 18.530 18.127 0.403 RESID 109 (A): H 8.203 8.203 7.716 0.487 RESID 110 (L): N 118.736 118.736 120.260 -1.524 RESID 110 (L): HA 3.827 3.827 3.974 -0.147 RESID 110 (L): C 179.522 179.522 178.472 1.050 RESID 110 (L): CA 57.497 57.497 57.319 0.178 RESID 110 (L): CB 42.141 42.141 40.511 1.630 RESID 110 (L): H 8.374 8.374 7.606 0.768 RESID 111 (C): N 119.289 119.289 118.509 0.780 RESID 111 (C): HA 3.768 3.768 3.848 -0.080 RESID 111 (C): C 175.619 175.619 176.993 -1.374 RESID 111 (C): CA 64.636 64.636 63.408 1.228 RESID 111 (C): CB 26.766 26.766 26.998 -0.232 RESID 111 (C): H 8.229 8.229 7.799 0.430 RESID 112 (V): N 118.073 118.073 119.795 -1.722 RESID 112 (V): HA 3.404 3.404 3.457 -0.053 RESID 112 (V): C 177.553 177.553 178.196 -0.643 RESID 112 (V): CA 67.345 67.345 66.581 0.764 RESID 112 (V): CB 32.017 32.017 31.741 0.276 RESID 112 (V): H 7.997 7.997 7.318 0.679 RESID 113 (E): N 119.385 119.385 119.434 -0.049 RESID 113 (E): HA 4.131 4.131 3.997 0.134 RESID 113 (E): C 178.344 178.344 179.270 -0.926 RESID 113 (E): CA 59.523 59.523 58.914 0.609 RESID 113 (E): CB 29.702 29.702 28.572 1.131 RESID 113 (E): H 8.224 8.224 8.287 -0.063 RESID 114 (S): N 113.849 113.849 114.497 -0.648 RESID 114 (S): HA 3.837 3.837 4.218 -0.381 RESID 114 (S): C 175.558 175.558 175.640 -0.082 RESID 114 (S): CA 63.694 63.694 61.949 1.745 RESID 114 (S): CB 62.035 62.035 62.919 -0.884 RESID 114 (S): H 7.843 7.843 7.652 0.191 RESID 115 (V): N 121.112 121.112 122.042 -0.930 RESID 115 (V): HA 3.165 3.165 3.442 -0.277 RESID 115 (V): C 175.578 175.578 178.137 -2.559 RESID 115 (V): CA 66.823 66.823 65.415 1.408 RESID 115 (V): CB 31.518 31.518 30.713 0.805 RESID 115 (V): H 7.258 7.258 6.963 0.295 RESID 116 (D): N 122.079 122.079 121.669 0.410 RESID 116 (D): HA 4.394 4.394 4.309 0.085 RESID 116 (D): C 177.940 177.940 177.164 0.776 RESID 116 (D): CA 57.524 57.524 57.140 0.384 RESID 116 (D): CB 41.438 41.438 40.929 0.509 RESID 116 (D): H 8.130 8.130 8.448 -0.318 RESID 117 (K): N 115.679 115.679 117.878 -2.199 RESID 117 (K): HA 4.457 4.457 4.338 0.119 RESID 117 (K): C 175.154 175.154 175.804 -0.650 RESID 117 (K): CA 55.119 55.119 54.880 0.239 RESID 117 (K): CB 31.742 31.742 31.381 0.361 RESID 117 (K): H 7.784 7.784 7.462 0.322 RESID 118 (E): N 113.466 113.466 115.040 -1.574 RESID 118 (E): HA 4.017 4.017 3.860 0.157 RESID 118 (E): C 176.099 176.099 175.828 0.271 RESID 118 (E): CA 58.048 58.048 57.392 0.656 RESID 118 (E): CB 26.576 26.576 27.038 -0.462 RESID 118 (E): H 7.853 7.853 8.031 -0.178 RESID 119 (M): N 119.276 119.276 115.788 3.488 RESID 119 (M): HA 4.835 4.835 4.623 0.212 RESID 119 (M): C 176.788 176.788 176.050 0.738 RESID 119 (M): CA 53.897 53.897 54.183 -0.286 RESID 119 (M): CB 33.223 33.223 32.691 0.532 RESID 119 (M): H 8.730 8.730 8.306 0.424 RESID 120 (Q): N 119.394 119.394 119.644 -0.250 RESID 120 (Q): HA 3.458 3.458 3.592 -0.134 RESID 120 (Q): C 177.221 177.221 177.337 -0.116 RESID 120 (Q): CA 60.119 60.119 58.459 1.660 RESID 120 (Q): CB 27.740 27.740 26.920 0.820 RESID 120 (Q): H 8.922 8.922 8.316 0.606 RESID 121 (V): N 118.291 118.291 114.673 3.618 RESID 121 (V): HA 4.065 4.065 3.789 0.276 RESID 121 (V): C 177.440 177.440 176.701 0.739 RESID 121 (V): CA 63.567 63.567 64.095 -0.528 RESID 121 (V): CB 31.508 31.508 31.342 0.166 RESID 121 (V): H 7.959 7.959 7.398 0.561 RESID 122 (L): N 116.050 116.050 119.955 -3.905 RESID 122 (L): HA 3.890 3.890 4.068 -0.178 RESID 122 (L): C 177.909 177.909 178.795 -0.886 RESID 122 (L): CA 55.921 55.921 56.816 -0.895 RESID 122 (L): CB 41.909 41.909 40.072 1.837 RESID 122 (L): H 8.003 8.003 8.031 -0.028 RESID 123 (V): N 119.994 119.994 119.289 0.705 RESID 123 (V): HA 3.343 3.343 3.483 -0.140 RESID 123 (V): C 176.881 176.881 178.021 -1.140 RESID 123 (V): CA 68.195 68.195 67.331 0.864 RESID 123 (V): CB 31.126 31.126 30.912 0.214 RESID 123 (V): H 7.433 7.433 7.200 0.233 RESID 124 (S): N 110.534 110.534 112.607 -2.073 RESID 124 (S): HA 3.924 3.924 4.225 -0.301 RESID 124 (S): C 177.355 177.355 176.789 0.566 RESID 124 (S): CA 61.195 61.195 60.901 0.294 RESID 124 (S): CB 62.466 62.466 62.505 -0.039 RESID 124 (S): H 8.579 8.579 7.958 0.621 RESID 125 (R): N 121.901 121.901 121.654 0.247 RESID 125 (R): HA 3.604 3.604 3.574 0.030 RESID 125 (R): C 175.053 175.053 177.709 -2.656 RESID 125 (R): CA 58.541 58.541 58.723 -0.182 RESID 125 (R): CB 29.283 29.283 29.513 -0.230 RESID 125 (R): H 6.537 6.537 7.038 -0.501 RESID 126 (I): N 118.185 118.185 119.876 -1.691 RESID 126 (I): HA 2.754 2.754 3.538 -0.784 RESID 126 (I): C 177.944 177.944 177.638 0.306 RESID 126 (I): CA 65.013 65.013 65.599 -0.586 RESID 126 (I): CB 38.037 38.037 37.466 0.571 RESID 126 (I): H 8.138 8.138 8.239 -0.101 RESID 127 (A): N 118.582 118.582 121.155 -2.573 RESID 127 (A): HA 3.847 3.847 3.960 -0.113 RESID 127 (A): C 179.165 179.165 179.216 -0.051 RESID 127 (A): CA 55.139 55.139 55.000 0.139 RESID 127 (A): CB 18.756 18.756 17.984 0.772 RESID 127 (A): H 7.372 7.372 7.596 -0.224 RESID 128 (A): N 120.589 120.589 122.261 -1.672 RESID 128 (A): HA 4.181 4.181 4.041 0.140 RESID 128 (A): C 180.820 180.820 179.883 0.937 RESID 128 (A): CA 55.222 55.222 55.177 0.045 RESID 128 (A): CB 17.855 17.855 18.274 -0.419 RESID 128 (A): H 7.119 7.119 7.284 -0.165 RESID 129 (W): N 121.711 121.711 119.069 2.642 RESID 129 (W): HA 4.743 4.743 4.469 0.274 RESID 129 (W): C 181.445 181.445 179.329 2.116 RESID 129 (W): CA 57.997 57.997 59.683 -1.686 RESID 129 (W): CB 28.592 28.592 28.694 -0.102 RESID 129 (W): H 8.934 8.934 8.283 0.651 RESID 130 (M): N 117.930 117.930 118.687 -0.757 RESID 130 (M): HA 4.382 4.382 4.438 -0.056 RESID 130 (M): C 177.758 177.758 178.850 -1.092 RESID 130 (M): CA 60.286 60.286 60.035 0.251 RESID 130 (M): CB 35.403 35.403 32.264 3.139 RESID 130 (M): H 9.051 9.051 9.118 -0.067 RESID 131 (A): N 121.765 121.765 121.158 0.607 RESID 131 (A): HA 4.042 4.042 4.186 -0.144 RESID 131 (A): C 179.025 179.025 179.907 -0.882 RESID 131 (A): CA 56.362 56.362 55.358 1.004 RESID 131 (A): CB 17.704 17.704 18.201 -0.496 RESID 131 (A): H 8.563 8.563 8.277 0.286 RESID 132 (T): N 115.132 115.132 117.410 -2.278 RESID 132 (T): HA 4.081 4.081 4.109 -0.028 RESID 132 (T): C 176.164 176.164 176.750 -0.586 RESID 132 (T): CA 67.292 67.292 67.410 -0.118 RESID 132 (T): CB 69.246 69.246 68.814 0.432 RESID 132 (T): H 8.756 8.756 8.212 0.544 RESID 133 (Y): N 122.937 122.937 122.853 0.084 RESID 133 (Y): HA 4.181 4.181 4.336 -0.155 RESID 133 (Y): C 179.166 179.166 178.616 0.550 RESID 133 (Y): CA 63.809 63.809 62.558 1.251 RESID 133 (Y): CB 39.222 39.222 38.241 0.981 RESID 133 (Y): H 8.286 8.286 9.123 -0.837 RESID 134 (L): N 119.448 119.448 119.980 -0.532 RESID 134 (L): HA 3.861 3.861 3.744 0.117 RESID 134 (L): C 177.704 177.704 178.579 -0.875 RESID 134 (L): CA 59.294 59.294 58.215 1.079 RESID 134 (L): CB 42.794 42.794 42.026 0.768 RESID 134 (L): H 8.719 8.719 9.028 -0.309 RESID 135 (N): N 116.570 116.570 118.739 -2.169 RESID 135 (N): HA 4.351 4.351 4.480 -0.129 RESID 135 (N): C 176.527 176.527 177.292 -0.765 RESID 135 (N): CA 56.669 56.669 56.578 0.091 RESID 135 (N): CB 39.248 39.248 38.417 0.831 RESID 135 (N): H 8.496 8.496 8.529 -0.033 RESID 136 (D): N 115.542 115.542 117.507 -1.965 RESID 136 (D): HA 4.359 4.359 4.489 -0.130 RESID 136 (D): C 177.386 177.386 177.864 -0.478 RESID 136 (D): CA 56.382 56.382 56.605 -0.223 RESID 136 (D): CB 40.841 40.841 41.273 -0.432 RESID 136 (D): H 8.573 8.573 8.505 0.068 RESID 137 (H): N 113.432 113.432 116.944 -3.512 RESID 137 (H): HA 4.582 4.582 4.488 0.094 RESID 137 (H): C 175.878 175.878 177.040 -1.162 RESID 137 (H): CA 56.628 56.628 58.871 -2.243 RESID 137 (H): CB 30.913 30.913 31.352 -0.438 RESID 137 (H): H 7.957 7.957 8.143 -0.186 RESID 138 (L): N 117.772 117.772 120.495 -2.723 RESID 138 (L): HA 4.454 4.454 4.258 0.196 RESID 138 (L): C 177.099 177.099 178.622 -1.523 RESID 138 (L): CA 55.938 55.938 55.755 0.183 RESID 138 (L): CB 43.158 43.158 42.000 1.158 RESID 138 (L): H 7.235 7.235 7.710 -0.475 RESID 139 (E): N 121.781 121.781 120.478 1.303 RESID 139 (E): HA 4.278 4.278 3.943 0.335 RESID 139 (E): CA 60.970 60.970 62.159 -1.189 RESID 139 (E): CB 27.733 27.733 28.177 -0.444 RESID 139 (E): H 8.691 8.691 8.853 -0.162 RESID 140 (P): HA 4.213 4.213 4.128 0.085 RESID 140 (P): C 179.202 179.202 178.530 0.672 RESID 140 (P): CA 66.515 66.515 65.788 0.727 RESID 140 (P): CB 30.826 30.826 31.188 -0.362 RESID 141 (W): N 117.988 117.988 118.380 -0.392 RESID 141 (W): HA 3.845 3.845 4.278 -0.433 RESID 141 (W): C 179.330 179.330 178.617 0.713 RESID 141 (W): CA 62.305 62.305 60.267 2.038 RESID 141 (W): CB 28.901 28.901 29.386 -0.485 RESID 141 (W): H 7.126 7.126 7.399 -0.273 RESID 142 (I): N 122.780 122.780 118.821 3.959 RESID 142 (I): HA 2.866 2.866 3.349 -0.483 RESID 142 (I): C 179.071 179.071 178.480 0.591 RESID 142 (I): CA 66.268 66.268 65.631 0.637 RESID 142 (I): CB 38.412 38.412 37.356 1.056 RESID 142 (I): H 8.451 8.451 8.408 0.043 RESID 143 (Q): N 116.654 116.654 117.863 -1.209 RESID 143 (Q): HA 3.921 3.921 3.875 0.046 RESID 143 (Q): C 179.269 179.269 178.994 0.275 RESID 143 (Q): CA 58.567 58.567 58.347 0.220 RESID 143 (Q): CB 28.166 28.166 27.496 0.670 RESID 143 (Q): H 8.579 8.579 7.931 0.648 RESID 144 (E): N 119.086 119.086 119.115 -0.029 RESID 144 (E): HA 4.118 4.118 4.027 0.091 RESID 144 (E): C 176.687 176.687 177.315 -0.628 RESID 144 (E): CA 57.752 57.752 58.310 -0.558 RESID 144 (E): CB 30.029 30.029 28.761 1.268 RESID 144 (E): H 7.515 7.515 7.724 -0.209 RESID 145 (N): N 117.324 117.324 114.908 2.416 RESID 145 (N): HA 4.480 4.480 4.711 -0.231 RESID 145 (N): C 173.814 173.814 175.206 -1.392 RESID 145 (N): CA 53.672 53.672 52.906 0.766 RESID 145 (N): CB 38.365 38.365 39.254 -0.889 RESID 145 (N): H 7.157 7.157 7.775 -0.618 RESID 146 (G): N 105.257 105.257 107.421 -2.164 RESID 146 (G): C 176.096 176.096 173.746 2.350 RESID 146 (G): CA 45.781 45.781 45.064 0.717 RESID 146 (G): H 7.477 7.477 7.850 -0.373 RESID 147 (G): N 108.817 108.817 107.107 1.710 RESID 147 (G): C 173.415 173.415 174.257 -0.842 RESID 147 (G): CA 44.737 44.737 44.416 0.321 RESID 147 (G): H 8.591 8.591 7.379 1.212 RESID 148 (W): N 118.448 118.448 122.038 -3.590 RESID 148 (W): HA 4.475 4.475 4.514 -0.039 RESID 148 (W): C 178.505 178.505 177.746 0.759 RESID 148 (W): CA 60.582 60.582 60.643 -0.061 RESID 148 (W): CB 29.869 29.869 29.640 0.229 RESID 148 (W): H 8.760 8.760 8.761 -0.001 RESID 149 (D): N 118.019 118.019 118.317 -0.298 RESID 149 (D): HA 4.447 4.447 4.507 -0.060 RESID 149 (D): C 179.704 179.704 178.439 1.265 RESID 149 (D): CA 57.923 57.923 57.418 0.505 RESID 149 (D): CB 40.560 40.560 40.904 -0.344 RESID 149 (D): H 8.884 8.884 8.284 0.600 RESID 150 (T): N 117.895 117.895 115.859 2.036 RESID 150 (T): HA 4.013 4.013 4.030 -0.017 RESID 150 (T): C 174.999 174.999 176.234 -1.235 RESID 150 (T): CA 66.716 66.716 66.393 0.323 RESID 150 (T): CB 68.405 68.405 68.982 -0.577 RESID 150 (T): H 7.629 7.629 8.359 -0.730 RESID 151 (F): N 122.344 122.344 121.760 0.584 RESID 151 (F): HA 3.122 3.122 4.247 -1.125 RESID 151 (F): C 176.998 176.998 177.162 -0.164 RESID 151 (F): CA 62.525 62.525 61.799 0.726 RESID 151 (F): CB 38.307 38.307 39.163 -0.856 RESID 151 (F): H 6.603 6.603 7.673 -1.070 RESID 152 (V): N 118.294 118.294 117.267 1.027 RESID 152 (V): HA 3.101 3.101 3.718 -0.617 RESID 152 (V): C 178.490 178.490 177.464 1.026 RESID 152 (V): CA 67.028 67.028 65.353 1.675 RESID 152 (V): CB 31.872 31.872 31.855 0.017 RESID 152 (V): H 8.111 8.111 7.507 0.604 RESID 153 (E): N 121.030 121.030 120.009 1.021 RESID 153 (E): HA 3.919 3.919 4.062 -0.143 RESID 153 (E): C 178.373 178.373 177.521 0.852 RESID 153 (E): CA 59.578 59.578 58.844 0.734 RESID 153 (E): CB 29.661 29.661 29.381 0.280 RESID 153 (E): H 7.620 7.620 8.040 -0.420 RESID 154 (L): N 116.604 116.604 117.294 -0.690 RESID 154 (L): HA 4.047 4.047 3.948 0.099 RESID 154 (L): C 178.629 178.629 177.781 0.848 RESID 154 (L): CA 56.711 56.711 56.084 0.627 RESID 154 (L): CB 44.812 44.812 42.663 2.148 RESID 154 (L): H 7.638 7.638 7.178 0.460 RESID 155 (Y): N 114.594 114.594 115.459 -0.865 RESID 155 (Y): HA 4.191 4.191 4.555 -0.364 RESID 155 (Y): C 176.318 176.318 175.540 0.778 RESID 155 (Y): CA 59.639 59.639 56.896 2.743 RESID 155 (Y): CB 39.265 39.265 37.800 1.466 RESID 155 (Y): H 8.410 8.410 8.259 0.151 RESID 156 (G): N 109.181 109.181 107.998 1.183 RESID 156 (G): C 173.651 173.651 173.803 -0.152 RESID 156 (G): CA 45.568 45.568 44.552 1.016 RESID 156 (G): H 8.291 8.291 7.451 0.840 RESID 157 (N): N 118.723 118.723 119.023 -0.300 RESID 157 (N): HA 4.643 4.643 4.460 0.183 RESID 157 (N): C 175.375 175.375 176.080 -0.705 RESID 157 (N): CA 53.565 53.565 54.603 -1.038 RESID 157 (N): CB 38.873 38.873 39.111 -0.238 RESID 157 (N): H 8.696 8.696 8.692 0.004 RESID 158 (N): N 119.472 119.472 125.649 -6.177 RESID 158 (N): HA 4.646 4.646 4.501 0.145 RESID 158 (N): C 178.083 178.083 176.757 1.326 RESID 158 (N): CA 53.748 53.748 56.967 -3.219 RESID 158 (N): CB 39.095 39.095 38.566 0.529 RESID 158 (N): H 8.624 8.624 9.475 -0.851 RESID 159 (A): N 123.431 123.431 122.603 0.828 RESID 159 (A): HA 4.169 4.169 4.149 0.020 RESID 159 (A): C 175.014 175.014 179.348 -4.334 RESID 159 (A): CA 53.813 53.813 54.956 -1.143 RESID 159 (A): CB 19.155 19.155 18.171 0.984 RESID 159 (A): H 8.122 8.122 8.065 0.057 RESID 160 (A): N 121.756 121.756 120.325 1.431 RESID 160 (A): HA 4.244 4.244 4.131 0.113 RESID 160 (A): C 177.689 177.689 179.310 -1.621 RESID 160 (A): CA 53.292 53.292 54.494 -1.202 RESID 160 (A): CB 18.921 18.921 18.488 0.433 RESID 160 (A): H 8.267 8.267 8.282 -0.015 RESID 161 (A): N 122.470 122.470 122.157 0.313 RESID 161 (A): HA 4.182 4.182 3.944 0.238 RESID 161 (A): C 178.467 178.467 179.676 -1.209 RESID 161 (A): CA 53.662 53.662 55.213 -1.551 RESID 161 (A): CB 19.216 19.216 18.307 0.909 RESID 161 (A): H 8.016 8.016 8.187 -0.171 RESID 162 (E): N 118.796 118.796 117.530 1.266 RESID 162 (E): HA 4.175 4.175 3.909 0.266 RESID 162 (E): C 177.015 177.015 178.946 -1.931 RESID 162 (E): CA 57.700 57.700 59.195 -1.495 RESID 162 (E): CB 29.955 29.955 28.997 0.958 RESID 162 (E): H 8.317 8.317 8.718 -0.401 RESID 163 (S): N 115.527 115.527 116.764 -1.237 RESID 163 (S): HA 4.379 4.379 4.229 0.150 RESID 163 (S): C 174.861 174.861 176.785 -1.924 RESID 163 (S): CA 59.413 59.413 61.306 -1.893 RESID 163 (S): CB 63.569 63.569 63.155 0.414 RESID 163 (S): H 8.153 8.153 7.692 0.461 RESID 164 (R): N 122.191 122.191 119.300 2.891 RESID 164 (R): HA 4.324 4.324 4.643 -0.319 RESID 164 (R): CA 56.755 56.755 57.167 -0.412 RESID 164 (R): CB 30.636 30.636 29.926 0.710 RESID 164 (R): H 8.052 8.052 8.145 -0.093 RESID 165 (K): N 121.375 121.375 119.969 1.406 RESID 165 (K): HA 4.254 4.254 4.276 -0.022 RESID 165 (K): CA 57.334 57.334 58.857 -1.523 RESID 165 (K): CB 32.996 32.996 32.787 0.209 RESID 165 (K): H 8.153 8.153 7.880 0.273 RESID 166 (G): N 109.574 109.574 107.328 2.246 RESID 166 (G): C 176.210 176.210 176.380 -0.170 RESID 166 (G): CA 45.768 45.768 46.792 -1.024 RESID 166 (G): H 8.467 8.467 8.610 -0.143 RESID 167 (Q): N 119.816 119.816 120.438 -0.622 RESID 167 (Q): HA 4.315 4.315 4.122 0.193 RESID 167 (Q): CA 56.242 56.242 58.458 -2.216 RESID 167 (Q): CB 29.532 29.532 28.101 1.431 RESID 167 (Q): H 8.156 8.156 7.978 0.178 RESID 168 (E): N 121.814 121.814 118.733 3.081 RESID 168 (E): HA 4.221 4.221 4.324 -0.103 RESID 168 (E): CA 57.379 57.379 57.236 0.143 RESID 168 (E): CB 30.090 30.090 29.536 0.554 RESID 168 (E): H 8.551 8.551 7.795 0.756 RESID 169 (R): N 121.365 121.365 119.483 1.882 RESID 169 (R): HA 4.424 4.424 4.266 0.158 RESID 169 (R): CA 56.261 56.261 57.446 -1.185 RESID 169 (R): CB 30.948 30.948 30.791 0.157 RESID 169 (R): H 8.300 8.300 7.779 0.521 RESID 170 (L): N 123.133 123.133 118.613 4.520 RESID 170 (L): HA 4.305 4.305 4.292 0.013 RESID 170 (L): CA 55.390 55.390 55.576 -0.186 RESID 170 (L): CB 42.448 42.448 42.151 0.297 RESID 170 (L): H 8.194 8.194 7.586 0.608 N HA C CA CB H RESID 4 (S): 2.022 0.170 1.341 -0.492 0.938 0.093 RESID 5 (N): 3.457 0.056 -0.543 1.422 1.044 0.863 RESID 6 (R): -0.868 -0.063 -0.508 0.592 ----- 0.546 RESID 7 (E): -1.944 -0.035 0.301 0.223 0.656 0.373 RESID 8 (L): 1.128 -0.042 -0.940 0.628 1.707 0.436 RESID 9 (V): -0.843 -0.118 1.812 1.098 0.836 0.331 RESID 10 (V): -2.960 -0.682 0.839 0.305 0.948 0.007 RESID 11 (D): 1.703 -0.127 -1.119 1.428 2.483 -0.321 RESID 12 (F): 0.495 -0.443 0.886 2.072 0.645 0.551 RESID 13 (L): -4.055 0.148 0.575 -0.168 0.146 0.739 RESID 14 (S): -0.055 0.105 0.693 1.229 -0.541 -0.139 RESID 15 (Y): 3.152 0.210 1.157 -1.020 -0.355 0.604 RESID 16 (K): 2.154 -0.150 1.755 0.052 -1.821 0.374 RESID 17 (L): -0.818 -0.259 -1.733 2.669 0.570 0.643 RESID 18 (S): 3.483 0.607 2.778 0.470 -0.128 0.906 RESID 19 (Q): 5.676 -0.134 0.646 1.003 0.565 0.018 RESID 20 (K): -1.170 -0.077 -1.755 -1.650 -1.040 -0.413 RESID 21 (G): -1.466 ----- 0.132 0.372 ----- -0.673 RESID 22 (Y): 0.352 0.267 0.726 -1.749 -0.970 -0.499 RESID 23 (S): 0.645 0.158 -0.073 1.403 -0.136 0.217 RESID 24 (W): -0.780 -0.170 -0.215 0.004 1.336 -0.183 RESID 25 (S): -2.671 0.989 -0.166 1.296 0.948 0.437 RESID 26 (Q): 1.379 0.022 -0.437 -0.581 0.596 -0.538 RESID 27 (F): 1.333 0.047 -0.789 -0.753 0.214 0.052 RESID 28 (S): -1.003 -0.383 1.124 -0.981 -0.940 -0.301 RESID 29 (D): 1.199 -0.389 -1.606 0.387 -1.451 -0.105 RESID 30 (V): -1.302 0.380 -0.574 -3.871 2.524 0.447 RESID 31 (E): 6.845 -0.315 -1.104 -0.155 1.164 0.181 RESID 32 (E): 1.238 0.210 -0.737 -2.490 1.160 0.076 RESID 33 (N): 3.551 -0.041 -0.559 -1.333 -0.695 0.765 RESID 34 (R): 0.939 -0.200 1.785 0.798 -0.487 0.228 RESID 35 (T): 0.938 -0.418 -0.106 1.403 0.615 -0.163 RESID 36 (E): -3.207 0.058 -0.602 0.033 1.178 -0.412 RESID 37 (A): 2.080 0.190 ----- -0.362 0.348 0.241 RESID 38 (P): ----- 0.028 0.825 0.661 -0.299 ----- RESID 39 (E): 5.718 0.096 1.388 0.244 0.733 0.143 RESID 40 (G): 3.355 ----- 1.000 0.994 ----- 0.821 RESID 41 (T): -1.410 0.276 0.121 -2.581 0.781 0.360 RESID 42 (E): 3.456 -0.006 -0.691 -0.297 0.077 0.047 RESID 43 (S): -1.942 0.328 -0.572 -1.889 1.323 -0.042 RESID 44 (E): -0.373 -0.002 -0.408 -0.366 0.155 -0.284 RESID 45 (A): -0.731 -0.093 0.838 0.398 0.112 0.653 RESID 46 (V): -1.015 -0.233 -1.375 -0.226 0.707 0.012 RESID 47 (K): 0.046 -0.088 0.019 0.191 0.885 -1.212 RESID 48 (Q): -2.463 -0.435 -0.776 0.910 -0.108 0.586 RESID 49 (A): -2.004 -0.082 0.035 0.471 -0.179 -0.211 RESID 50 (L): 0.268 0.039 0.098 0.432 0.944 -0.229 RESID 51 (R): 0.537 -0.672 0.035 1.876 1.376 0.072 RESID 52 (E): -4.318 -0.010 1.235 0.466 0.262 0.178 RESID 53 (A): 2.300 0.333 1.618 0.764 0.549 0.114 RESID 54 (G): 0.238 ----- 0.304 0.151 ----- 0.745 RESID 55 (D): 1.704 -0.123 0.622 0.612 -1.329 0.369 RESID 56 (E): 3.937 -0.004 0.156 0.932 -0.034 0.479 RESID 57 (F): 2.280 -0.510 0.295 2.434 0.103 0.756 RESID 58 (E): -1.957 -0.517 -1.185 0.103 0.101 0.663 RESID 59 (L): 1.868 0.158 0.628 -0.471 0.678 0.493 RESID 60 (R): -2.220 -0.218 ----- -0.196 0.411 -0.122 RESID 64 (A): 0.361 0.190 ----- -0.623 0.961 0.672 RESID 65 (F): -4.710 ----- -0.695 ----- 0.041 -0.506 RESID 66 (S): 1.889 0.652 -1.017 -0.775 0.468 0.113 RESID 67 (D): 1.178 0.065 -0.776 -0.825 -0.574 0.571 RESID 68 (L): 1.721 -0.095 0.888 0.985 1.842 0.388 RESID 69 (T): -2.097 -0.006 1.362 0.162 0.487 1.275 RESID 70 (S): 2.408 0.289 2.724 0.893 0.038 0.019 RESID 71 (Q): -0.319 0.111 -1.177 0.478 ----- 0.328 RESID 72 (L): -3.005 0.140 ----- -1.884 0.963 -1.047 RESID 73 (H): 6.520 0.093 -0.039 -0.208 -0.150 0.075 RESID 74 (I): -0.715 -0.091 -0.891 -0.892 1.222 0.707 RESID 75 (T): -8.618 0.251 ----- -0.349 0.889 -0.787 RESID 76 (P): ----- 0.087 ----- 3.633 -0.600 ----- RESID 77 (G): ----- ----- -1.088 -1.720 ----- ----- RESID 78 (T): -4.523 0.646 -0.270 -1.717 1.663 -0.567 RESID 79 (A): -0.012 -0.221 -0.657 2.379 2.088 -0.366 RESID 80 (Y): 1.671 -1.669 -0.663 2.223 0.211 0.408 RESID 81 (Q): -1.183 0.099 1.350 0.925 -0.711 0.763 RESID 82 (S): -1.474 0.011 -1.854 1.075 -0.193 0.400 RESID 83 (F): 0.841 -0.607 -0.914 3.078 0.351 -0.336 RESID 84 (E): -2.500 -0.191 -0.716 -0.664 0.926 0.832 RESID 85 (Q): -0.729 -0.088 0.493 0.575 0.122 0.105 RESID 86 (V): 0.106 -0.485 -0.102 1.804 0.850 0.542 RESID 87 (V): -3.384 -0.304 -0.516 1.057 -0.176 -0.116 RESID 88 (N): -0.733 -0.421 0.983 -1.457 -1.171 -0.291 RESID 89 (E): -1.866 -0.013 -1.009 0.010 1.060 -0.599 RESID 90 (L): 4.206 -0.351 -2.697 0.595 0.178 -0.016 RESID 91 (F): -5.859 0.698 0.835 -1.286 -0.630 -0.522 RESID 92 (R): 1.262 0.563 1.314 2.374 0.953 0.282 RESID 93 (D): -4.317 0.224 -0.199 -0.744 -1.268 0.960 RESID 94 (G): -0.478 ----- -2.924 0.417 ----- -0.231 RESID 95 (V): -3.890 -0.229 -0.374 -0.740 3.139 0.300 RESID 96 (N): -10.449 -1.341 -1.648 1.281 -0.652 -1.655 RESID 97 (W): -2.631 -0.496 -0.098 -1.303 2.707 0.045 RESID 98 (G): 1.334 ----- 0.421 1.381 ----- -0.351 RESID 99 (R): -2.147 -0.339 -0.733 2.157 1.803 0.861 RESID 100 (I): 0.497 0.103 0.163 2.333 -0.089 0.389 RESID 101 (V): 2.046 -0.246 0.811 0.910 0.522 1.020 RESID 102 (A): 1.257 0.157 -1.294 0.604 1.940 0.631 RESID 103 (F): -0.448 -0.157 -0.621 -0.534 -0.101 0.220 RESID 104 (F): 3.008 -0.484 0.931 4.625 -0.856 -0.362 RESID 105 (S): -2.904 1.683 1.022 1.774 0.664 0.592 RESID 106 (F): 2.281 -0.238 -1.785 0.461 0.112 0.669 RESID 107 (G): -0.232 ----- 0.599 1.755 ----- 0.273 RESID 108 (G): -2.205 ----- -1.327 1.284 ----- 0.783 RESID 109 (A): 0.939 0.141 1.968 0.615 0.403 0.487 RESID 110 (L): -1.524 -0.147 1.050 0.178 1.630 0.768 RESID 111 (C): 0.780 -0.080 -1.374 1.228 -0.232 0.430 RESID 112 (V): -1.722 -0.053 -0.643 0.764 0.276 0.679 RESID 113 (E): -0.049 0.134 -0.926 0.609 1.131 -0.063 RESID 114 (S): -0.648 -0.381 -0.082 1.745 -0.884 0.191 RESID 115 (V): -0.930 -0.277 -2.559 1.408 0.805 0.295 RESID 116 (D): 0.410 0.085 0.776 0.384 0.509 -0.318 RESID 117 (K): -2.199 0.119 -0.650 0.239 0.361 0.322 RESID 118 (E): -1.574 0.157 0.271 0.656 -0.462 -0.178 RESID 119 (M): 3.488 0.212 0.738 -0.286 0.532 0.424 RESID 120 (Q): -0.250 -0.134 -0.116 1.660 0.820 0.606 RESID 121 (V): 3.618 0.276 0.739 -0.528 0.166 0.561 RESID 122 (L): -3.905 -0.178 -0.886 -0.895 1.837 -0.028 RESID 123 (V): 0.705 -0.140 -1.140 0.864 0.214 0.233 RESID 124 (S): -2.073 -0.301 0.566 0.294 -0.039 0.621 RESID 125 (R): 0.247 0.030 -2.656 -0.182 -0.230 -0.501 RESID 126 (I): -1.691 -0.784 0.306 -0.586 0.571 -0.101 RESID 127 (A): -2.573 -0.113 -0.051 0.139 0.772 -0.224 RESID 128 (A): -1.672 0.140 0.937 0.045 -0.419 -0.165 RESID 129 (W): 2.642 0.274 2.116 -1.686 -0.102 0.651 RESID 130 (M): -0.757 -0.056 -1.092 0.251 3.139 -0.067 RESID 131 (A): 0.607 -0.144 -0.882 1.004 -0.496 0.286 RESID 132 (T): -2.278 -0.028 -0.586 -0.118 0.432 0.544 RESID 133 (Y): 0.084 -0.155 0.550 1.251 0.981 -0.837 RESID 134 (L): -0.532 0.117 -0.875 1.079 0.768 -0.309 RESID 135 (N): -2.169 -0.129 -0.765 0.091 0.831 -0.033 RESID 136 (D): -1.965 -0.130 -0.478 -0.223 -0.432 0.068 RESID 137 (H): -3.512 0.094 -1.162 -2.243 -0.438 -0.186 RESID 138 (L): -2.723 0.196 -1.523 0.183 1.158 -0.475 RESID 139 (E): 1.303 0.335 ----- -1.189 -0.444 -0.162 RESID 140 (P): ----- 0.085 0.672 0.727 -0.362 ----- RESID 141 (W): -0.392 -0.433 0.713 2.038 -0.485 -0.273 RESID 142 (I): 3.959 -0.483 0.591 0.637 1.056 0.043 RESID 143 (Q): -1.209 0.046 0.275 0.220 0.670 0.648 RESID 144 (E): -0.029 0.091 -0.628 -0.558 1.268 -0.209 RESID 145 (N): 2.416 -0.231 -1.392 0.766 -0.889 -0.618 RESID 146 (G): -2.164 ----- 2.350 0.717 ----- -0.373 RESID 147 (G): 1.710 ----- -0.842 0.321 ----- 1.212 RESID 148 (W): -3.590 -0.039 0.759 -0.061 0.229 -0.001 RESID 149 (D): -0.298 -0.060 1.265 0.505 -0.344 0.600 RESID 150 (T): 2.036 -0.017 -1.235 0.323 -0.577 -0.730 RESID 151 (F): 0.584 -1.125 -0.164 0.726 -0.856 -1.070 RESID 152 (V): 1.027 -0.617 1.026 1.675 0.017 0.604 RESID 153 (E): 1.021 -0.143 0.852 0.734 0.280 -0.420 RESID 154 (L): -0.690 0.099 0.848 0.627 2.148 0.460 RESID 155 (Y): -0.865 -0.364 0.778 2.743 1.466 0.151 RESID 156 (G): 1.183 ----- -0.152 1.016 ----- 0.840 RESID 157 (N): -0.300 0.183 -0.705 -1.038 -0.238 0.004 RESID 158 (N): -6.177 0.145 1.326 -3.219 0.529 -0.851 RESID 159 (A): 0.828 0.020 -4.334 -1.143 0.984 0.057 RESID 160 (A): 1.431 0.113 -1.621 -1.202 0.433 -0.015 RESID 161 (A): 0.313 0.238 -1.209 -1.551 0.909 -0.171 RESID 162 (E): 1.266 0.266 -1.931 -1.495 0.958 -0.401 RESID 163 (S): -1.237 0.150 -1.924 -1.893 0.414 0.461 RESID 164 (R): 2.891 -0.319 ----- -0.412 0.710 -0.093 RESID 165 (K): 1.406 -0.022 ----- -1.523 0.209 0.273 RESID 166 (G): 2.246 ----- -0.170 -1.024 ----- -0.143 RESID 167 (Q): -0.622 0.193 ----- -2.216 1.431 0.178 RESID 168 (E): 3.081 -0.103 ----- 0.143 0.554 0.756 RESID 169 (R): 1.882 0.158 ----- -1.185 0.157 0.521 RESID 170 (L): 4.520 0.013 ----- -0.186 0.297 0.608 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 160 Average Difference: 0.091 +/- 2.586 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 176 Average Difference: 0.006 +/- 0.375 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 152 Average Difference: 0.128 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 164 Average Difference: -0.225 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 0.972 ppm Count: 151 Average Difference: -0.417 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 160 Average Difference: -0.136 +/- 0.499 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.245 0.130 RESID 3 (Q): C 176.529 176.529 177.337 -0.808 RESID 3 (Q): CA 56.755 56.755 57.110 -0.355 RESID 3 (Q): CB 29.317 29.317 27.601 1.716 RESID 4 (S): N 116.817 116.817 115.018 1.799 RESID 4 (S): HA 4.446 4.446 4.097 0.349 RESID 4 (S): C 176.098 176.098 175.194 0.904 RESID 4 (S): CA 59.147 59.147 59.449 -0.302 RESID 4 (S): CB 63.459 63.459 62.257 1.202 RESID 4 (S): H 8.641 8.641 8.335 0.306 RESID 5 (N): N 122.817 122.817 119.626 3.191 RESID 5 (N): HA 4.036 4.036 4.100 -0.064 RESID 5 (N): C 176.367 176.367 177.166 -0.799 RESID 5 (N): CA 56.222 56.222 55.307 0.915 RESID 5 (N): CB 38.469 38.469 37.577 0.892 RESID 5 (N): H 8.589 8.589 7.765 0.824 RESID 6 (R): N 120.088 120.088 120.958 -0.870 RESID 6 (R): HA 3.920 3.920 4.044 -0.124 RESID 6 (R): C 177.286 177.286 177.997 -0.711 RESID 6 (R): CA 59.911 59.911 59.121 0.790 RESID 6 (R): H 8.230 8.230 7.670 0.560 RESID 7 (E): N 117.907 117.907 120.221 -2.314 RESID 7 (E): HA 3.882 3.882 3.893 -0.011 RESID 7 (E): C 179.300 179.300 179.037 0.263 RESID 7 (E): CA 59.466 59.466 59.184 0.282 RESID 7 (E): CB 29.693 29.693 29.110 0.583 RESID 7 (E): H 7.975 7.975 7.697 0.278 RESID 8 (L): N 119.766 119.766 117.407 2.359 RESID 8 (L): HA 3.856 3.856 3.796 0.060 RESID 8 (L): C 178.375 178.375 178.341 0.034 RESID 8 (L): CA 58.251 58.251 57.212 1.039 RESID 8 (L): CB 42.104 42.104 40.613 1.491 RESID 8 (L): H 7.749 7.749 7.558 0.191 RESID 9 (V): N 117.742 117.742 117.017 0.725 RESID 9 (V): HA 3.665 3.665 3.627 0.038 RESID 9 (V): C 179.838 179.838 177.772 2.066 RESID 9 (V): CA 67.818 67.818 65.795 2.023 RESID 9 (V): CB 32.498 32.498 32.191 0.307 RESID 9 (V): H 7.716 7.716 7.232 0.484 RESID 10 (V): N 117.760 117.760 120.649 -2.889 RESID 10 (V): HA 2.815 2.815 3.463 -0.648 RESID 10 (V): C 178.668 178.668 177.782 0.886 RESID 10 (V): CA 67.110 67.110 66.535 0.575 RESID 10 (V): CB 31.467 31.467 30.571 0.896 RESID 10 (V): H 8.426 8.426 8.390 0.036 RESID 11 (D): N 121.135 121.135 119.691 1.444 RESID 11 (D): HA 4.064 4.064 4.055 0.009 RESID 11 (D): C 177.488 177.488 178.022 -0.534 RESID 11 (D): CA 58.996 58.996 57.536 1.460 RESID 11 (D): CB 43.390 43.390 40.757 2.633 RESID 11 (D): H 8.192 8.192 8.659 -0.467 RESID 12 (F): N 120.222 120.222 119.734 0.488 RESID 12 (F): HA 3.963 3.963 4.235 -0.272 RESID 12 (F): C 178.008 178.008 177.151 0.857 RESID 12 (F): CA 63.432 63.432 61.603 1.829 RESID 12 (F): CB 40.081 40.081 39.239 0.843 RESID 12 (F): H 8.246 8.246 7.535 0.711 RESID 13 (L): N 116.847 116.847 120.351 -3.504 RESID 13 (L): HA 3.977 3.977 3.985 -0.008 RESID 13 (L): C 179.511 179.511 179.060 0.451 RESID 13 (L): CA 58.421 58.421 58.685 -0.264 RESID 13 (L): CB 41.726 41.726 41.408 0.318 RESID 13 (L): H 8.918 8.918 8.037 0.881 RESID 14 (S): N 114.271 114.271 115.035 -0.764 RESID 14 (S): HA 4.272 4.272 4.296 -0.024 RESID 14 (S): C 177.166 177.166 176.575 0.591 RESID 14 (S): CA 62.926 62.926 61.349 1.577 RESID 14 (S): CB 62.677 62.677 62.942 -0.265 RESID 14 (S): H 8.559 8.559 8.519 0.040 RESID 15 (Y): N 125.292 125.292 122.198 3.094 RESID 15 (Y): HA 4.389 4.389 4.132 0.257 RESID 15 (Y): C 178.269 178.269 176.503 1.766 RESID 15 (Y): CA 60.215 60.215 60.691 -0.475 RESID 15 (Y): CB 38.151 38.151 38.430 -0.279 RESID 15 (Y): H 8.305 8.305 8.134 0.171 RESID 16 (K): N 120.173 120.173 117.593 2.580 RESID 16 (K): HA 3.804 3.804 3.936 -0.132 RESID 16 (K): C 180.415 180.415 179.256 1.159 RESID 16 (K): CA 57.438 57.438 57.990 -0.552 RESID 16 (K): CB 30.037 30.037 32.434 -2.397 RESID 16 (K): H 8.264 8.264 7.672 0.592 RESID 17 (L): N 118.800 118.800 120.589 -1.789 RESID 17 (L): HA 4.058 4.058 4.213 -0.155 RESID 17 (L): C 177.105 177.105 178.361 -1.256 RESID 17 (L): CA 58.793 58.793 56.674 2.119 RESID 17 (L): CB 41.425 41.425 40.754 0.671 RESID 17 (L): H 8.693 8.693 8.644 0.049 RESID 18 (S): N 117.762 117.762 112.946 4.816 RESID 18 (S): HA 4.706 4.706 4.361 0.345 RESID 18 (S): C 178.503 178.503 175.943 2.560 RESID 18 (S): CA 61.704 61.704 60.493 1.211 RESID 18 (S): CB 62.859 62.859 62.951 -0.092 RESID 18 (S): H 8.437 8.437 7.621 0.816 RESID 19 (Q): N 122.817 122.817 118.778 4.039 RESID 19 (Q): HA 4.018 4.018 4.133 -0.115 RESID 19 (Q): C 177.172 177.172 176.961 0.211 RESID 19 (Q): CA 58.499 58.499 57.745 0.754 RESID 19 (Q): CB 28.990 28.990 28.688 0.302 RESID 19 (Q): H 7.652 7.652 7.656 -0.004 RESID 20 (K): N 116.692 116.692 117.637 -0.945 RESID 20 (K): HA 4.425 4.425 4.512 -0.087 RESID 20 (K): C 175.539 175.539 177.045 -1.506 RESID 20 (K): CA 54.153 54.153 55.784 -1.631 RESID 20 (K): CB 32.916 32.916 33.622 -0.706 RESID 20 (K): H 7.266 7.266 7.560 -0.294 RESID 21 (G): N 105.457 105.457 106.146 -0.689 RESID 21 (G): C 174.021 174.021 173.838 0.183 RESID 21 (G): CA 45.456 45.456 44.954 0.502 RESID 21 (G): H 7.589 7.589 7.697 -0.108 RESID 22 (Y): N 119.668 119.668 119.386 0.282 RESID 22 (Y): HA 5.116 5.116 4.823 0.293 RESID 22 (Y): C 175.042 175.042 174.254 0.788 RESID 22 (Y): CA 55.437 55.437 57.357 -1.920 RESID 22 (Y): CB 41.219 41.219 42.733 -1.514 RESID 22 (Y): H 7.842 7.842 8.365 -0.523 RESID 23 (S): N 115.031 115.031 113.927 1.104 RESID 23 (S): HA 4.941 4.941 4.822 0.119 RESID 23 (S): C 174.557 174.557 174.308 0.249 RESID 23 (S): CA 56.706 56.706 55.595 1.111 RESID 23 (S): CB 65.093 65.093 65.124 -0.030 RESID 23 (S): H 8.634 8.634 8.392 0.242 RESID 24 (W): N 127.808 127.808 127.442 0.366 RESID 24 (W): HA 4.297 4.297 4.670 -0.373 RESID 24 (W): C 176.997 176.997 177.689 -0.692 RESID 24 (W): CA 60.593 60.593 59.922 0.670 RESID 24 (W): CB 30.889 30.889 30.341 0.548 RESID 24 (W): H 9.091 9.091 9.128 -0.037 RESID 25 (S): N 111.115 111.115 115.698 -4.583 RESID 25 (S): HA 4.079 4.079 2.994 1.085 RESID 25 (S): C 175.305 175.305 176.002 -0.697 RESID 25 (S): CA 60.439 60.439 60.034 0.405 RESID 25 (S): CB 62.973 62.973 61.991 0.982 RESID 25 (S): H 8.301 8.301 7.906 0.395 RESID 26 (Q): N 119.253 119.253 119.345 -0.092 RESID 26 (Q): HA 3.857 3.857 3.849 0.008 RESID 26 (Q): C 176.318 176.318 175.986 0.332 RESID 26 (Q): CA 57.258 57.258 57.504 -0.246 RESID 26 (Q): CB 28.738 28.738 28.160 0.578 RESID 26 (Q): H 7.478 7.478 8.174 -0.696 RESID 27 (F): N 115.735 115.735 114.495 1.240 RESID 27 (F): HA 4.603 4.603 4.703 -0.100 RESID 27 (F): C 174.852 174.852 174.161 0.691 RESID 27 (F): CA 56.468 56.468 56.072 0.396 RESID 27 (F): CB 40.305 40.305 39.174 1.131 RESID 27 (F): H 7.221 7.221 7.582 -0.361 RESID 28 (S): N 113.528 113.528 115.048 -1.520 RESID 28 (S): HA 4.088 4.088 4.549 -0.461 RESID 28 (S): C 173.632 173.632 173.998 -0.366 RESID 28 (S): CA 57.445 57.445 56.852 0.593 RESID 28 (S): CB 63.955 63.955 64.746 -0.791 RESID 28 (S): H 7.161 7.161 7.030 0.131 RESID 29 (D): N 122.859 122.859 118.947 3.912 RESID 29 (D): HA 4.590 4.590 4.620 -0.030 RESID 29 (D): C 176.298 176.298 177.584 -1.286 RESID 29 (D): CA 54.109 54.109 55.103 -0.994 RESID 29 (D): CB 41.254 41.254 41.654 -0.400 RESID 29 (D): H 8.356 8.356 8.294 0.062 RESID 30 (V): N 119.305 119.305 119.549 -0.244 RESID 30 (V): HA 4.093 4.093 3.758 0.335 RESID 30 (V): C 176.189 176.189 177.337 -1.148 RESID 30 (V): CA 62.422 62.422 66.811 -4.389 RESID 30 (V): CB 33.194 33.194 31.563 1.631 RESID 30 (V): H 7.967 7.967 7.684 0.283 RESID 31 (E): N 124.780 124.780 118.598 6.182 RESID 31 (E): HA 4.295 4.295 4.528 -0.233 RESID 31 (E): C 176.499 176.499 177.666 -1.167 RESID 31 (E): CA 56.578 56.578 57.738 -1.160 RESID 31 (E): CB 30.343 30.343 29.556 0.787 RESID 31 (E): H 8.548 8.548 8.595 -0.047 RESID 32 (E): N 122.420 122.420 119.805 2.615 RESID 32 (E): HA 4.233 4.233 4.078 0.155 RESID 32 (E): C 176.164 176.164 177.183 -1.019 RESID 32 (E): CA 56.665 56.665 58.978 -2.313 RESID 32 (E): CB 30.498 30.498 29.807 0.691 RESID 32 (E): H 8.457 8.457 8.085 0.372 RESID 33 (N): N 119.783 119.783 115.030 4.753 RESID 33 (N): HA 4.689 4.689 4.832 -0.143 RESID 33 (N): C 174.996 174.996 175.717 -0.721 RESID 33 (N): CA 53.396 53.396 54.248 -0.852 RESID 33 (N): CB 38.999 38.999 40.192 -1.193 RESID 33 (N): H 8.529 8.529 7.997 0.532 RESID 34 (R): N 122.217 122.217 120.306 1.911 RESID 34 (R): HA 4.425 4.425 4.574 -0.149 RESID 34 (R): C 176.461 176.461 174.702 1.759 RESID 34 (R): CA 56.149 56.149 55.893 0.256 RESID 34 (R): CB 30.959 30.959 32.465 -1.506 RESID 34 (R): H 8.365 8.365 7.525 0.840 RESID 35 (T): N 115.986 115.986 113.181 2.805 RESID 35 (T): HA 4.328 4.328 4.589 -0.261 RESID 35 (T): C 174.409 174.409 174.306 0.103 RESID 35 (T): CA 62.108 62.108 60.687 1.421 RESID 35 (T): CB 69.854 69.854 70.183 -0.329 RESID 35 (T): H 8.300 8.300 8.420 -0.120 RESID 36 (E): N 123.177 123.177 125.661 -2.484 RESID 36 (E): HA 4.311 4.311 4.146 0.165 RESID 36 (E): C 175.637 175.637 176.152 -0.515 RESID 36 (E): CA 56.354 56.354 57.840 -1.486 RESID 36 (E): CB 30.431 30.431 29.668 0.763 RESID 36 (E): H 8.423 8.423 8.842 -0.419 RESID 37 (A): N 126.240 126.240 122.894 3.346 RESID 37 (A): HA 4.611 4.611 4.606 0.005 RESID 37 (A): CA 50.603 50.603 50.117 0.486 RESID 37 (A): CB 18.656 18.656 18.195 0.461 RESID 37 (A): H 8.321 8.321 8.014 0.307 RESID 38 (P): HA 4.427 4.427 4.376 0.051 RESID 38 (P): C 177.061 177.061 176.824 0.237 RESID 38 (P): CA 63.229 63.229 62.697 0.532 RESID 38 (P): CB 32.216 32.216 32.241 -0.025 RESID 39 (E): N 121.250 121.250 118.595 2.655 RESID 39 (E): HA 4.298 4.298 4.168 0.130 RESID 39 (E): C 177.118 177.118 175.771 1.347 RESID 39 (E): CA 56.993 56.993 57.044 -0.051 RESID 39 (E): CB 30.524 30.524 29.276 1.248 RESID 39 (E): H 8.648 8.648 8.686 -0.038 RESID 40 (G): N 110.347 110.347 105.571 4.776 RESID 40 (G): C 174.654 174.654 173.896 0.758 RESID 40 (G): CA 45.645 45.645 44.858 0.787 RESID 40 (G): H 8.533 8.533 7.575 0.958 RESID 41 (T): N 113.025 113.025 116.077 -3.052 RESID 41 (T): HA 4.388 4.388 4.173 0.215 RESID 41 (T): C 175.573 175.573 175.331 0.242 RESID 41 (T): CA 62.426 62.426 63.964 -1.538 RESID 41 (T): CB 70.005 70.005 69.017 0.988 RESID 41 (T): H 8.229 8.229 7.926 0.303 RESID 42 (E): N 123.335 123.335 119.991 3.344 RESID 42 (E): HA 4.335 4.335 4.362 -0.027 RESID 42 (E): C 177.283 177.283 177.951 -0.668 RESID 42 (E): CA 57.760 57.760 58.030 -0.270 RESID 42 (E): CB 29.844 29.844 29.211 0.633 RESID 42 (E): H 8.887 8.887 8.811 0.076 RESID 43 (S): N 115.443 115.443 116.887 -1.444 RESID 43 (S): HA 4.417 4.417 4.045 0.372 RESID 43 (S): C 175.798 175.798 176.325 -0.527 RESID 43 (S): CA 59.056 59.056 61.175 -2.119 RESID 43 (S): CB 63.783 63.783 62.180 1.603 RESID 43 (S): H 8.468 8.468 8.504 -0.036 RESID 44 (E): N 123.106 123.106 123.767 -0.661 RESID 44 (E): HA 3.992 3.992 3.954 0.038 RESID 44 (E): C 177.925 177.925 178.056 -0.131 RESID 44 (E): CA 59.108 59.108 59.393 -0.285 RESID 44 (E): CB 29.565 29.565 29.397 0.168 RESID 44 (E): H 8.282 8.282 8.651 -0.369 RESID 45 (A): N 120.850 120.850 120.894 -0.044 RESID 45 (A): HA 4.147 4.147 4.234 -0.087 RESID 45 (A): C 180.635 180.635 179.689 0.946 RESID 45 (A): CA 55.241 55.241 54.459 0.782 RESID 45 (A): CB 18.716 18.716 18.712 0.004 RESID 45 (A): H 8.233 8.233 7.487 0.746 RESID 46 (V): N 118.913 118.913 119.803 -0.890 RESID 46 (V): HA 3.503 3.503 3.641 -0.138 RESID 46 (V): C 176.771 176.771 178.158 -1.387 RESID 46 (V): CA 66.229 66.229 66.823 -0.594 RESID 46 (V): CB 31.865 31.865 31.851 0.014 RESID 46 (V): H 7.548 7.548 7.449 0.099 RESID 47 (K): N 117.935 117.935 117.284 0.651 RESID 47 (K): HA 3.737 3.737 3.890 -0.153 RESID 47 (K): C 178.951 178.951 179.001 -0.050 RESID 47 (K): CA 59.828 59.828 59.315 0.513 RESID 47 (K): CB 32.573 32.573 31.695 0.878 RESID 47 (K): H 7.456 7.456 8.552 -1.096 RESID 48 (Q): N 116.287 116.287 117.661 -1.374 RESID 48 (Q): HA 3.717 3.717 4.070 -0.353 RESID 48 (Q): C 177.590 177.590 178.176 -0.586 RESID 48 (Q): CA 59.075 59.075 58.203 0.872 RESID 48 (Q): CB 28.165 28.165 28.237 -0.072 RESID 48 (Q): H 8.179 8.179 7.726 0.453 RESID 49 (A): N 120.449 120.449 122.109 -1.660 RESID 49 (A): HA 4.267 4.267 4.487 -0.220 RESID 49 (A): C 179.633 179.633 179.480 0.153 RESID 49 (A): CA 55.095 55.095 54.576 0.519 RESID 49 (A): CB 18.769 18.769 18.927 -0.158 RESID 49 (A): H 7.814 7.814 7.915 -0.101 RESID 50 (L): N 120.427 120.427 118.773 1.654 RESID 50 (L): HA 4.148 4.148 4.289 -0.141 RESID 50 (L): C 179.311 179.311 178.809 0.502 RESID 50 (L): CA 58.647 58.647 57.788 0.859 RESID 50 (L): CB 42.388 42.388 41.524 0.864 RESID 50 (L): H 8.484 8.484 8.493 -0.009 RESID 51 (R): N 118.902 118.902 116.517 2.385 RESID 51 (R): HA 3.819 3.819 4.453 -0.634 RESID 51 (R): C 178.533 178.533 178.629 -0.096 RESID 51 (R): CA 61.065 61.065 58.700 2.365 RESID 51 (R): CB 30.927 30.927 29.640 1.287 RESID 51 (R): H 8.254 8.254 7.666 0.588 RESID 52 (E): N 116.705 116.705 121.105 -4.400 RESID 52 (E): HA 4.174 4.174 4.229 -0.055 RESID 52 (E): C 180.043 180.043 179.002 1.041 RESID 52 (E): CA 59.602 59.602 59.181 0.421 RESID 52 (E): CB 29.710 29.710 29.553 0.157 RESID 52 (E): H 8.004 8.004 7.796 0.208 RESID 53 (A): N 123.844 123.844 121.190 2.654 RESID 53 (A): HA 4.498 4.498 4.108 0.390 RESID 53 (A): C 181.211 181.211 179.588 1.623 RESID 53 (A): CA 55.332 55.332 54.535 0.797 RESID 53 (A): CB 19.172 19.172 18.695 0.477 RESID 53 (A): H 8.902 8.902 9.004 -0.102 RESID 54 (G): N 107.440 107.440 107.526 -0.086 RESID 54 (G): C 176.292 176.292 176.133 0.159 RESID 54 (G): CA 47.128 47.128 47.229 -0.101 RESID 54 (G): H 9.226 9.226 8.098 1.128 RESID 55 (D): N 124.089 124.089 122.185 1.904 RESID 55 (D): HA 4.554 4.554 4.638 -0.084 RESID 55 (D): C 179.131 179.131 178.452 0.679 RESID 55 (D): CA 57.971 57.971 57.406 0.565 RESID 55 (D): CB 39.803 39.803 41.126 -1.323 RESID 55 (D): H 8.673 8.673 8.386 0.287 RESID 56 (E): N 121.669 121.669 118.477 3.192 RESID 56 (E): HA 4.173 4.173 4.191 -0.018 RESID 56 (E): C 178.660 178.660 178.607 0.053 RESID 56 (E): CA 59.685 59.685 58.913 0.772 RESID 56 (E): CB 29.569 29.569 29.509 0.060 RESID 56 (E): H 8.282 8.282 7.847 0.435 RESID 57 (F): N 122.187 122.187 120.734 1.453 RESID 57 (F): HA 4.058 4.058 4.499 -0.441 RESID 57 (F): C 176.939 176.939 177.189 -0.250 RESID 57 (F): CA 62.544 62.544 60.610 1.934 RESID 57 (F): CB 40.424 40.424 39.802 0.622 RESID 57 (F): H 8.700 8.700 8.073 0.627 RESID 58 (E): N 118.258 118.258 119.803 -1.545 RESID 58 (E): HA 3.790 3.790 3.783 0.007 RESID 58 (E): C 177.688 177.688 178.752 -1.064 RESID 58 (E): CA 59.740 59.740 59.484 0.256 RESID 58 (E): CB 30.006 30.006 29.689 0.317 RESID 58 (E): H 8.695 8.695 8.230 0.465 RESID 59 (L): N 118.684 118.684 116.543 2.141 RESID 59 (L): HA 4.035 4.035 3.863 0.172 RESID 59 (L): C 179.379 179.379 178.515 0.864 RESID 59 (L): CA 58.034 58.034 58.189 -0.155 RESID 59 (L): CB 42.266 42.266 41.569 0.697 RESID 59 (L): H 7.941 7.941 7.386 0.555 RESID 60 (R): N 117.228 117.228 118.212 -0.984 RESID 60 (R): HA 3.774 3.774 4.014 -0.240 RESID 60 (R): CA 58.716 58.716 58.758 -0.042 RESID 60 (R): CB 30.428 30.428 30.057 0.371 RESID 60 (R): H 7.587 7.587 7.870 -0.283 RESID 64 (A): N 121.699 121.699 119.753 1.946 RESID 64 (A): HA 4.379 4.379 4.442 -0.063 RESID 64 (A): CA 53.756 53.756 53.220 0.536 RESID 64 (A): CB 19.538 19.538 19.606 -0.068 RESID 64 (A): H 8.076 8.076 7.847 0.229 RESID 65 (F): N 115.362 115.362 120.517 -5.155 RESID 65 (F): C 176.282 176.282 176.855 -0.573 RESID 65 (F): CB 39.029 39.029 39.002 0.027 RESID 65 (F): H 8.191 8.191 7.761 0.430 RESID 66 (S): N 115.192 115.192 112.519 2.673 RESID 66 (S): HA 4.331 4.331 3.802 0.529 RESID 66 (S): C 175.456 175.456 176.497 -1.041 RESID 66 (S): CA 60.574 60.574 60.663 -0.089 RESID 66 (S): CB 63.361 63.361 62.774 0.587 RESID 66 (S): H 7.835 7.835 8.419 -0.585 RESID 67 (D): N 124.040 124.040 121.964 2.076 RESID 67 (D): HA 4.658 4.658 4.543 0.115 RESID 67 (D): C 177.566 177.566 178.568 -1.002 RESID 67 (D): CA 55.296 55.296 56.422 -1.125 RESID 67 (D): CB 40.578 40.578 41.558 -0.980 RESID 67 (D): H 8.483 8.483 8.027 0.456 RESID 68 (L): N 122.447 122.447 119.942 2.505 RESID 68 (L): HA 4.033 4.033 4.173 -0.140 RESID 68 (L): C 179.266 179.266 178.407 0.859 RESID 68 (L): CA 58.413 58.413 57.193 1.220 RESID 68 (L): CB 43.054 43.054 41.486 1.568 RESID 68 (L): H 9.025 9.025 8.148 0.877 RESID 69 (T): N 110.572 110.572 112.453 -1.881 RESID 69 (T): HA 3.824 3.824 3.851 -0.027 RESID 69 (T): C 178.068 178.068 176.655 1.413 RESID 69 (T): CA 66.646 66.646 65.612 1.034 RESID 69 (T): CB 68.124 68.124 68.064 0.060 RESID 69 (T): H 9.007 9.007 7.716 1.291 RESID 70 (S): N 117.644 117.644 116.114 1.530 RESID 70 (S): HA 4.345 4.345 3.992 0.353 RESID 70 (S): C 178.468 178.468 176.132 2.336 RESID 70 (S): CA 61.140 61.140 61.146 -0.006 RESID 70 (S): CB 62.779 62.779 62.788 -0.009 RESID 70 (S): H 7.771 7.771 7.718 0.053 RESID 71 (Q): N 119.347 119.347 119.163 0.184 RESID 71 (Q): HA 4.030 4.030 4.148 -0.118 RESID 71 (Q): C 177.013 177.013 177.831 -0.818 RESID 71 (Q): CA 58.318 58.318 57.706 0.612 RESID 71 (Q): H 7.937 7.937 7.807 0.130 RESID 72 (L): N 115.012 115.012 117.278 -2.266 RESID 72 (L): HA 4.327 4.327 4.270 0.057 RESID 72 (L): CA 54.491 54.491 55.931 -1.440 RESID 72 (L): CB 42.493 42.493 42.246 0.247 RESID 72 (L): H 7.715 7.715 8.369 -0.654 RESID 73 (H): N 118.079 118.079 111.257 6.822 RESID 73 (H): HA 4.337 4.337 4.189 0.148 RESID 73 (H): C 174.826 174.826 174.676 0.150 RESID 73 (H): CA 56.188 56.188 56.334 -0.146 RESID 73 (H): CB 27.203 27.203 27.231 -0.028 RESID 73 (H): H 7.586 7.586 7.941 -0.355 RESID 74 (I): N 118.488 118.488 120.188 -1.700 RESID 74 (I): HA 3.878 3.878 3.953 -0.075 RESID 74 (I): C 175.446 175.446 175.745 -0.299 RESID 74 (I): CA 62.196 62.196 62.198 -0.002 RESID 74 (I): CB 37.714 37.714 36.450 1.264 RESID 74 (I): H 8.404 8.404 7.569 0.835 RESID 75 (T): N 115.051 115.051 121.629 -6.578 RESID 75 (T): HA 4.981 4.981 4.744 0.237 RESID 75 (T): CA 59.156 59.156 59.646 -0.490 RESID 75 (T): CB 71.031 71.031 70.430 0.601 RESID 75 (T): H 7.299 7.299 8.047 -0.748 RESID 76 (P): HA 4.377 4.377 4.199 0.178 RESID 76 (P): CA 67.039 67.039 63.326 3.713 RESID 76 (P): CB 31.560 31.560 32.084 -0.524 RESID 77 (G): C 175.290 175.290 176.008 -0.718 RESID 77 (G): CA 46.132 46.132 47.453 -1.321 RESID 78 (T): N 108.623 108.623 111.768 -3.145 RESID 78 (T): HA 4.875 4.875 4.120 0.755 RESID 78 (T): C 175.811 175.811 175.492 0.319 RESID 78 (T): CA 61.607 61.607 62.644 -1.037 RESID 78 (T): CB 69.835 69.835 68.113 1.722 RESID 78 (T): H 7.625 7.625 7.957 -0.332 RESID 79 (A): N 125.564 125.564 124.425 1.139 RESID 79 (A): HA 4.121 4.121 4.286 -0.165 RESID 79 (A): C 177.751 177.751 178.082 -0.331 RESID 79 (A): CA 56.441 56.441 53.758 2.683 RESID 79 (A): CB 20.440 20.440 18.129 2.311 RESID 79 (A): H 7.846 7.846 7.821 0.025 RESID 80 (Y): N 117.955 117.955 118.691 -0.736 RESID 80 (Y): HA 2.830 2.830 4.320 -1.490 RESID 80 (Y): C 176.599 176.599 176.787 -0.188 RESID 80 (Y): CA 61.652 61.652 60.293 1.359 RESID 80 (Y): CB 37.164 37.164 38.386 -1.222 RESID 80 (Y): H 8.873 8.873 7.963 0.910 RESID 81 (Q): N 117.800 117.800 117.068 0.732 RESID 81 (Q): HA 3.835 3.835 4.051 -0.216 RESID 81 (Q): C 179.282 179.282 177.824 1.458 RESID 81 (Q): CA 59.293 59.293 57.947 1.346 RESID 81 (Q): CB 28.164 28.164 29.291 -1.127 RESID 81 (Q): H 8.079 8.079 7.548 0.531 RESID 82 (S): N 115.757 115.757 117.632 -1.875 RESID 82 (S): HA 4.281 4.281 4.277 0.004 RESID 82 (S): C 174.492 174.492 176.099 -1.607 RESID 82 (S): CA 62.989 62.989 61.852 1.137 RESID 82 (S): CB 63.270 63.270 63.523 -0.253 RESID 82 (S): H 7.853 7.853 7.468 0.385 RESID 83 (F): N 122.569 122.569 121.963 0.606 RESID 83 (F): HA 3.929 3.929 4.379 -0.450 RESID 83 (F): C 175.544 175.544 176.436 -0.892 RESID 83 (F): CA 62.815 62.815 59.856 2.959 RESID 83 (F): CB 39.957 39.957 39.424 0.533 RESID 83 (F): H 8.462 8.462 8.720 -0.258 RESID 84 (E): N 117.917 117.917 120.098 -2.181 RESID 84 (E): HA 3.473 3.473 3.532 -0.059 RESID 84 (E): C 177.756 177.756 178.419 -0.663 RESID 84 (E): CA 59.323 59.323 60.216 -0.893 RESID 84 (E): CB 30.036 30.036 28.913 1.123 RESID 84 (E): H 8.582 8.582 7.664 0.918 RESID 85 (Q): N 116.900 116.900 115.888 1.012 RESID 85 (Q): HA 3.862 3.862 3.984 -0.122 RESID 85 (Q): C 179.119 179.119 178.336 0.783 RESID 85 (Q): CA 59.109 59.109 58.628 0.481 RESID 85 (Q): CB 28.635 28.635 27.916 0.719 RESID 85 (Q): H 7.818 7.818 8.148 -0.330 RESID 86 (V): N 118.352 118.352 118.338 0.014 RESID 86 (V): HA 3.218 3.218 3.679 -0.461 RESID 86 (V): C 177.648 177.648 177.580 0.068 RESID 86 (V): CA 66.665 66.665 64.771 1.894 RESID 86 (V): CB 31.716 31.716 31.090 0.625 RESID 86 (V): H 7.657 7.657 6.841 0.816 RESID 87 (V): N 116.931 116.931 119.716 -2.785 RESID 87 (V): HA 3.153 3.153 3.293 -0.140 RESID 87 (V): C 176.859 176.859 177.086 -0.227 RESID 87 (V): CA 66.671 66.671 65.031 1.640 RESID 87 (V): CB 31.137 31.137 30.426 0.711 RESID 87 (V): H 7.916 7.916 8.027 -0.111 RESID 88 (N): N 116.208 116.208 117.153 -0.945 RESID 88 (N): HA 4.319 4.319 4.884 -0.565 RESID 88 (N): C 178.461 178.461 176.937 1.524 RESID 88 (N): CA 55.193 55.193 56.705 -1.512 RESID 88 (N): CB 37.556 37.556 39.044 -1.488 RESID 88 (N): H 8.230 8.230 8.259 -0.029 RESID 89 (E): N 118.588 118.588 119.725 -1.137 RESID 89 (E): HA 4.026 4.026 4.103 -0.077 RESID 89 (E): C 177.343 177.343 177.893 -0.550 RESID 89 (E): CA 58.465 58.465 57.879 0.586 RESID 89 (E): CB 29.973 29.973 28.949 1.024 RESID 89 (E): H 7.160 7.160 7.591 -0.431 RESID 90 (L): N 123.828 123.828 120.146 3.682 RESID 90 (L): HA 3.659 3.659 4.062 -0.403 RESID 90 (L): C 175.771 175.771 177.881 -2.110 RESID 90 (L): CA 57.819 57.819 56.714 1.105 RESID 90 (L): CB 42.350 42.350 42.126 0.224 RESID 90 (L): H 8.101 8.101 8.009 0.092 RESID 91 (F): N 108.652 108.652 115.196 -6.544 RESID 91 (F): HA 5.145 5.145 4.208 0.937 RESID 91 (F): C 177.362 177.362 177.260 0.102 RESID 91 (F): CA 56.742 56.742 58.586 -1.844 RESID 91 (F): CB 38.619 38.619 38.542 0.077 RESID 91 (F): H 6.874 6.874 7.603 -0.729 RESID 92 (R): N 123.523 123.523 121.058 2.465 RESID 92 (R): HA 3.890 3.890 3.080 0.810 RESID 92 (R): C 177.644 177.644 176.322 1.322 RESID 92 (R): CA 60.208 60.208 57.941 2.267 RESID 92 (R): CB 29.894 29.894 28.705 1.189 RESID 92 (R): H 7.316 7.316 7.199 0.117 RESID 93 (D): N 113.434 113.434 118.020 -4.586 RESID 93 (D): HA 4.785 4.785 4.561 0.224 RESID 93 (D): C 175.715 175.715 175.995 -0.280 RESID 93 (D): CA 52.755 52.755 53.621 -0.866 RESID 93 (D): CB 40.286 40.286 40.785 -0.499 RESID 93 (D): H 8.421 8.421 7.838 0.583 RESID 94 (G): N 107.775 107.775 108.538 -0.763 RESID 94 (G): C 170.498 170.498 173.069 -2.571 RESID 94 (G): CA 44.900 44.900 44.903 -0.003 RESID 94 (G): H 7.223 7.223 7.410 -0.187 RESID 95 (V): N 116.918 116.918 121.172 -4.254 RESID 95 (V): HA 3.629 3.629 3.501 0.128 RESID 95 (V): C 174.179 174.179 174.630 -0.451 RESID 95 (V): CA 61.713 61.713 62.235 -0.522 RESID 95 (V): CB 34.267 34.267 29.298 4.969 RESID 95 (V): H 7.787 7.787 7.991 -0.204 RESID 96 (N): N 115.062 115.062 123.798 -8.736 RESID 96 (N): HA 3.972 3.972 4.686 -0.714 RESID 96 (N): C 174.675 174.675 176.081 -1.406 RESID 96 (N): CA 52.336 52.336 51.035 1.301 RESID 96 (N): CB 39.769 39.769 40.974 -1.205 RESID 96 (N): H 6.260 6.260 7.452 -1.192 RESID 97 (W): N 118.322 118.322 121.046 -2.724 RESID 97 (W): HA 3.820 3.820 4.259 -0.439 RESID 97 (W): C 178.521 178.521 178.080 0.441 RESID 97 (W): CA 60.648 60.648 60.688 -0.040 RESID 97 (W): CB 31.880 31.880 29.035 2.845 RESID 97 (W): H 8.209 8.209 8.689 -0.480 RESID 98 (G): N 107.029 107.029 106.186 0.843 RESID 98 (G): C 176.745 176.745 175.724 1.021 RESID 98 (G): CA 47.736 47.736 46.595 1.141 RESID 98 (G): H 8.659 8.659 8.686 -0.027 RESID 99 (R): N 120.209 120.209 122.343 -2.134 RESID 99 (R): HA 3.772 3.772 3.995 -0.223 RESID 99 (R): C 177.862 177.862 178.453 -0.591 RESID 99 (R): CA 60.009 60.009 58.293 1.716 RESID 99 (R): CB 31.624 31.624 29.600 2.024 RESID 99 (R): H 8.456 8.456 8.192 0.264 RESID 100 (I): N 120.631 120.631 119.448 1.183 RESID 100 (I): HA 3.957 3.957 3.528 0.429 RESID 100 (I): C 177.971 177.971 177.574 0.397 RESID 100 (I): CA 67.558 67.558 64.543 3.014 RESID 100 (I): CB 37.609 37.609 37.744 -0.135 RESID 100 (I): H 7.877 7.877 7.411 0.466 RESID 101 (V): N 122.801 122.801 121.230 1.571 RESID 101 (V): HA 3.428 3.428 3.606 -0.178 RESID 101 (V): C 178.379 178.379 177.707 0.672 RESID 101 (V): CA 68.274 68.274 67.160 1.114 RESID 101 (V): CB 31.354 31.354 31.314 0.040 RESID 101 (V): H 8.473 8.473 7.368 1.105 RESID 102 (A): N 123.570 123.570 122.150 1.420 RESID 102 (A): HA 2.861 2.861 3.226 -0.365 RESID 102 (A): C 177.551 177.551 178.972 -1.421 RESID 102 (A): CA 55.180 55.180 54.492 0.688 RESID 102 (A): CB 19.385 19.385 17.096 2.289 RESID 102 (A): H 8.161 8.161 7.670 0.491 RESID 103 (F): N 119.592 119.592 119.093 0.499 RESID 103 (F): HA 3.928 3.928 4.041 -0.113 RESID 103 (F): C 176.397 176.397 177.244 -0.847 RESID 103 (F): CA 61.015 61.015 61.232 -0.217 RESID 103 (F): CB 39.026 39.026 38.871 0.155 RESID 103 (F): H 8.214 8.214 7.412 0.802 RESID 104 (F): N 119.761 119.761 117.868 1.893 RESID 104 (F): HA 3.392 3.392 3.931 -0.539 RESID 104 (F): C 177.642 177.642 177.702 -0.060 RESID 104 (F): CA 63.021 63.021 59.681 3.341 RESID 104 (F): CB 37.279 37.279 37.779 -0.500 RESID 104 (F): H 8.273 8.273 7.808 0.465 RESID 105 (S): N 114.438 114.438 116.512 -2.074 RESID 105 (S): HA 4.451 4.451 3.385 1.066 RESID 105 (S): C 177.361 177.361 176.659 0.702 RESID 105 (S): CA 63.513 63.513 61.705 1.808 RESID 105 (S): CB 63.541 63.541 62.730 0.811 RESID 105 (S): H 8.561 8.561 8.343 0.218 RESID 106 (F): N 123.952 123.952 122.416 1.536 RESID 106 (F): HA 4.243 4.243 4.741 -0.498 RESID 106 (F): C 175.910 175.910 177.939 -2.029 RESID 106 (F): CA 60.766 60.766 60.346 0.420 RESID 106 (F): CB 39.252 39.252 39.342 -0.090 RESID 106 (F): H 9.080 9.080 8.780 0.300 RESID 107 (G): N 106.596 106.596 107.198 -0.602 RESID 107 (G): C 176.343 176.343 175.962 0.381 RESID 107 (G): CA 48.122 48.122 46.635 1.487 RESID 107 (G): H 8.066 8.066 8.171 -0.105 RESID 108 (G): N 107.141 107.141 108.953 -1.812 RESID 108 (G): C 174.278 174.278 175.651 -1.373 RESID 108 (G): CA 47.982 47.982 46.412 1.570 RESID 108 (G): H 8.920 8.920 8.579 0.341 RESID 109 (A): N 124.542 124.542 124.669 -0.127 RESID 109 (A): HA 4.177 4.177 4.100 0.077 RESID 109 (A): C 180.616 180.616 178.934 1.682 RESID 109 (A): CA 55.013 55.013 54.504 0.509 RESID 109 (A): CB 18.530 18.530 18.497 0.033 RESID 109 (A): H 8.203 8.203 7.876 0.327 RESID 110 (L): N 118.736 118.736 120.575 -1.839 RESID 110 (L): HA 3.827 3.827 4.295 -0.468 RESID 110 (L): C 179.522 179.522 178.472 1.050 RESID 110 (L): CA 57.497 57.497 57.662 -0.165 RESID 110 (L): CB 42.141 42.141 41.808 0.333 RESID 110 (L): H 8.374 8.374 7.921 0.453 RESID 111 (C): N 119.289 119.289 118.108 1.181 RESID 111 (C): HA 3.768 3.768 3.949 -0.181 RESID 111 (C): C 175.619 175.619 176.724 -1.105 RESID 111 (C): CA 64.636 64.636 63.778 0.858 RESID 111 (C): CB 26.766 26.766 27.008 -0.242 RESID 111 (C): H 8.229 8.229 7.695 0.534 RESID 112 (V): N 118.073 118.073 119.483 -1.410 RESID 112 (V): HA 3.404 3.404 3.563 -0.159 RESID 112 (V): C 177.553 177.553 177.786 -0.233 RESID 112 (V): CA 67.345 67.345 67.129 0.216 RESID 112 (V): CB 32.017 32.017 31.884 0.133 RESID 112 (V): H 7.997 7.997 7.481 0.516 RESID 113 (E): N 119.385 119.385 120.278 -0.893 RESID 113 (E): HA 4.131 4.131 3.851 0.280 RESID 113 (E): C 178.344 178.344 179.181 -0.837 RESID 113 (E): CA 59.523 59.523 59.887 -0.364 RESID 113 (E): CB 29.702 29.702 29.174 0.528 RESID 113 (E): H 8.224 8.224 8.488 -0.264 RESID 114 (S): N 113.849 113.849 114.492 -0.643 RESID 114 (S): HA 3.837 3.837 4.257 -0.420 RESID 114 (S): C 175.558 175.558 176.218 -0.660 RESID 114 (S): CA 63.694 63.694 61.838 1.856 RESID 114 (S): CB 62.035 62.035 63.151 -1.116 RESID 114 (S): H 7.843 7.843 7.875 -0.032 RESID 115 (V): N 121.112 121.112 122.624 -1.512 RESID 115 (V): HA 3.165 3.165 3.315 -0.150 RESID 115 (V): C 175.578 175.578 177.742 -2.164 RESID 115 (V): CA 66.823 66.823 66.316 0.507 RESID 115 (V): CB 31.518 31.518 31.289 0.229 RESID 115 (V): H 7.258 7.258 7.879 -0.621 RESID 116 (D): N 122.079 122.079 122.081 -0.002 RESID 116 (D): HA 4.394 4.394 4.336 0.058 RESID 116 (D): C 177.940 177.940 177.182 0.758 RESID 116 (D): CA 57.524 57.524 57.023 0.501 RESID 116 (D): CB 41.438 41.438 40.942 0.496 RESID 116 (D): H 8.130 8.130 8.448 -0.318 RESID 117 (K): N 115.679 115.679 117.676 -1.997 RESID 117 (K): HA 4.457 4.457 4.285 0.172 RESID 117 (K): C 175.154 175.154 175.373 -0.219 RESID 117 (K): CA 55.119 55.119 55.566 -0.447 RESID 117 (K): CB 31.742 31.742 31.293 0.449 RESID 117 (K): H 7.784 7.784 7.845 -0.061 RESID 118 (E): N 113.466 113.466 115.528 -2.062 RESID 118 (E): HA 4.017 4.017 3.812 0.205 RESID 118 (E): C 176.099 176.099 175.657 0.442 RESID 118 (E): CA 58.048 58.048 57.657 0.391 RESID 118 (E): CB 26.576 26.576 26.693 -0.117 RESID 118 (E): H 7.853 7.853 7.907 -0.054 RESID 119 (M): N 119.276 119.276 116.356 2.920 RESID 119 (M): HA 4.835 4.835 4.595 0.240 RESID 119 (M): C 176.788 176.788 175.867 0.921 RESID 119 (M): CA 53.897 53.897 54.298 -0.401 RESID 119 (M): CB 33.223 33.223 32.711 0.512 RESID 119 (M): H 8.730 8.730 8.079 0.651 RESID 120 (Q): N 119.394 119.394 119.865 -0.471 RESID 120 (Q): HA 3.458 3.458 3.789 -0.331 RESID 120 (Q): C 177.221 177.221 177.460 -0.239 RESID 120 (Q): CA 60.119 60.119 58.583 1.536 RESID 120 (Q): CB 27.740 27.740 26.946 0.794 RESID 120 (Q): H 8.922 8.922 8.288 0.634 RESID 121 (V): N 118.291 118.291 115.953 2.338 RESID 121 (V): HA 4.065 4.065 3.881 0.184 RESID 121 (V): C 177.440 177.440 176.187 1.253 RESID 121 (V): CA 63.567 63.567 64.316 -0.749 RESID 121 (V): CB 31.508 31.508 30.697 0.811 RESID 121 (V): H 7.959 7.959 7.688 0.271 RESID 122 (L): N 116.050 116.050 120.239 -4.189 RESID 122 (L): HA 3.890 3.890 4.331 -0.441 RESID 122 (L): C 177.909 177.909 178.873 -0.964 RESID 122 (L): CA 55.921 55.921 56.417 -0.496 RESID 122 (L): CB 41.909 41.909 40.130 1.778 RESID 122 (L): H 8.003 8.003 7.916 0.087 RESID 123 (V): N 119.994 119.994 121.002 -1.008 RESID 123 (V): HA 3.343 3.343 3.595 -0.252 RESID 123 (V): C 176.881 176.881 178.288 -1.407 RESID 123 (V): CA 68.195 68.195 67.146 1.049 RESID 123 (V): CB 31.126 31.126 30.660 0.466 RESID 123 (V): H 7.433 7.433 7.618 -0.185 RESID 124 (S): N 110.534 110.534 113.874 -3.340 RESID 124 (S): HA 3.924 3.924 4.346 -0.422 RESID 124 (S): C 177.355 177.355 176.970 0.385 RESID 124 (S): CA 61.195 61.195 61.307 -0.112 RESID 124 (S): CB 62.466 62.466 62.841 -0.375 RESID 124 (S): H 8.579 8.579 8.332 0.247 RESID 125 (R): N 121.901 121.901 122.066 -0.165 RESID 125 (R): HA 3.604 3.604 4.205 -0.601 RESID 125 (R): C 175.053 175.053 178.817 -3.764 RESID 125 (R): CA 58.541 58.541 59.588 -1.047 RESID 125 (R): CB 29.283 29.283 30.348 -1.065 RESID 125 (R): H 6.537 6.537 7.391 -0.854 RESID 126 (I): N 118.185 118.185 120.190 -2.005 RESID 126 (I): HA 2.754 2.754 3.653 -0.899 RESID 126 (I): C 177.944 177.944 177.896 0.048 RESID 126 (I): CA 65.013 65.013 65.837 -0.824 RESID 126 (I): CB 38.037 38.037 37.577 0.460 RESID 126 (I): H 8.138 8.138 8.779 -0.641 RESID 127 (A): N 118.582 118.582 120.862 -2.280 RESID 127 (A): HA 3.847 3.847 3.994 -0.147 RESID 127 (A): C 179.165 179.165 179.501 -0.336 RESID 127 (A): CA 55.139 55.139 55.247 -0.108 RESID 127 (A): CB 18.756 18.756 17.906 0.850 RESID 127 (A): H 7.372 7.372 7.814 -0.442 RESID 128 (A): N 120.589 120.589 122.612 -2.023 RESID 128 (A): HA 4.181 4.181 4.013 0.168 RESID 128 (A): C 180.820 180.820 179.629 1.191 RESID 128 (A): CA 55.222 55.222 54.969 0.253 RESID 128 (A): CB 17.855 17.855 18.446 -0.591 RESID 128 (A): H 7.119 7.119 7.719 -0.600 RESID 129 (W): N 121.711 121.711 118.974 2.737 RESID 129 (W): HA 4.743 4.743 4.322 0.421 RESID 129 (W): C 181.445 181.445 178.953 2.492 RESID 129 (W): CA 57.997 57.997 61.202 -3.205 RESID 129 (W): CB 28.592 28.592 28.796 -0.204 RESID 129 (W): H 8.934 8.934 8.570 0.364 RESID 130 (M): N 117.930 117.930 118.649 -0.719 RESID 130 (M): HA 4.382 4.382 4.460 -0.078 RESID 130 (M): C 177.758 177.758 178.912 -1.154 RESID 130 (M): CA 60.286 60.286 59.474 0.812 RESID 130 (M): CB 35.403 35.403 32.078 3.325 RESID 130 (M): H 9.051 9.051 8.889 0.162 RESID 131 (A): N 121.765 121.765 121.617 0.148 RESID 131 (A): HA 4.042 4.042 4.338 -0.296 RESID 131 (A): C 179.025 179.025 179.871 -0.846 RESID 131 (A): CA 56.362 56.362 55.195 1.167 RESID 131 (A): CB 17.704 17.704 18.426 -0.722 RESID 131 (A): H 8.563 8.563 8.183 0.380 RESID 132 (T): N 115.132 115.132 117.516 -2.384 RESID 132 (T): HA 4.081 4.081 3.959 0.122 RESID 132 (T): C 176.164 176.164 176.348 -0.184 RESID 132 (T): CA 67.292 67.292 67.599 -0.307 RESID 132 (T): CB 69.246 69.246 68.885 0.361 RESID 132 (T): H 8.756 8.756 8.143 0.613 RESID 133 (Y): N 122.937 122.937 123.429 -0.492 RESID 133 (Y): HA 4.181 4.181 4.230 -0.049 RESID 133 (Y): C 179.166 179.166 177.560 1.606 RESID 133 (Y): CA 63.809 63.809 62.245 1.564 RESID 133 (Y): CB 39.222 39.222 38.627 0.596 RESID 133 (Y): H 8.286 8.286 8.695 -0.409 RESID 134 (L): N 119.448 119.448 120.386 -0.938 RESID 134 (L): HA 3.861 3.861 3.751 0.110 RESID 134 (L): C 177.704 177.704 178.575 -0.871 RESID 134 (L): CA 59.294 59.294 58.296 0.998 RESID 134 (L): CB 42.794 42.794 42.036 0.758 RESID 134 (L): H 8.719 8.719 8.619 0.100 RESID 135 (N): N 116.570 116.570 117.961 -1.391 RESID 135 (N): HA 4.351 4.351 4.452 -0.101 RESID 135 (N): C 176.527 176.527 177.278 -0.751 RESID 135 (N): CA 56.669 56.669 56.667 0.002 RESID 135 (N): CB 39.248 39.248 38.450 0.798 RESID 135 (N): H 8.496 8.496 8.462 0.034 RESID 136 (D): N 115.542 115.542 118.546 -3.004 RESID 136 (D): HA 4.359 4.359 4.519 -0.160 RESID 136 (D): C 177.386 177.386 177.702 -0.316 RESID 136 (D): CA 56.382 56.382 56.575 -0.193 RESID 136 (D): CB 40.841 40.841 41.242 -0.401 RESID 136 (D): H 8.573 8.573 8.445 0.128 RESID 137 (H): N 113.432 113.432 117.058 -3.626 RESID 137 (H): HA 4.582 4.582 4.504 0.078 RESID 137 (H): C 175.878 175.878 177.038 -1.160 RESID 137 (H): CA 56.628 56.628 58.848 -2.220 RESID 137 (H): CB 30.913 30.913 31.145 -0.232 RESID 137 (H): H 7.957 7.957 7.952 0.005 RESID 138 (L): N 117.772 117.772 119.541 -1.769 RESID 138 (L): HA 4.454 4.454 4.236 0.218 RESID 138 (L): C 177.099 177.099 178.224 -1.125 RESID 138 (L): CA 55.938 55.938 56.783 -0.845 RESID 138 (L): CB 43.158 43.158 42.062 1.096 RESID 138 (L): H 7.235 7.235 7.656 -0.421 RESID 139 (E): N 121.781 121.781 121.285 0.496 RESID 139 (E): HA 4.278 4.278 4.120 0.158 RESID 139 (E): CA 60.970 60.970 61.999 -1.029 RESID 139 (E): CB 27.733 27.733 28.070 -0.337 RESID 139 (E): H 8.691 8.691 8.775 -0.084 RESID 140 (P): HA 4.213 4.213 4.202 0.011 RESID 140 (P): C 179.202 179.202 178.325 0.877 RESID 140 (P): CA 66.515 66.515 65.462 1.053 RESID 140 (P): CB 30.826 30.826 31.277 -0.452 RESID 141 (W): N 117.988 117.988 119.411 -1.423 RESID 141 (W): HA 3.845 3.845 4.193 -0.348 RESID 141 (W): C 179.330 179.330 178.416 0.914 RESID 141 (W): CA 62.305 62.305 60.230 2.075 RESID 141 (W): CB 28.901 28.901 29.139 -0.238 RESID 141 (W): H 7.126 7.126 7.464 -0.338 RESID 142 (I): N 122.780 122.780 118.099 4.681 RESID 142 (I): HA 2.866 2.866 3.244 -0.378 RESID 142 (I): C 179.071 179.071 178.590 0.481 RESID 142 (I): CA 66.268 66.268 65.442 0.826 RESID 142 (I): CB 38.412 38.412 37.179 1.233 RESID 142 (I): H 8.451 8.451 8.715 -0.264 RESID 143 (Q): N 116.654 116.654 117.514 -0.860 RESID 143 (Q): HA 3.921 3.921 3.897 0.024 RESID 143 (Q): C 179.269 179.269 178.789 0.480 RESID 143 (Q): CA 58.567 58.567 58.117 0.450 RESID 143 (Q): CB 28.166 28.166 27.684 0.482 RESID 143 (Q): H 8.579 8.579 7.942 0.637 RESID 144 (E): N 119.086 119.086 119.198 -0.112 RESID 144 (E): HA 4.118 4.118 4.085 0.033 RESID 144 (E): C 176.687 176.687 177.327 -0.640 RESID 144 (E): CA 57.752 57.752 58.446 -0.694 RESID 144 (E): CB 30.029 30.029 29.035 0.994 RESID 144 (E): H 7.515 7.515 7.931 -0.416 RESID 145 (N): N 117.324 117.324 114.640 2.684 RESID 145 (N): HA 4.480 4.480 4.891 -0.411 RESID 145 (N): C 173.814 173.814 175.010 -1.196 RESID 145 (N): CA 53.672 53.672 53.176 0.496 RESID 145 (N): CB 38.365 38.365 39.868 -1.503 RESID 145 (N): H 7.157 7.157 7.854 -0.697 RESID 146 (G): N 105.257 105.257 107.958 -2.701 RESID 146 (G): C 176.096 176.096 174.025 2.071 RESID 146 (G): CA 45.781 45.781 45.185 0.596 RESID 146 (G): H 7.477 7.477 7.852 -0.375 RESID 147 (G): N 108.817 108.817 107.204 1.613 RESID 147 (G): C 173.415 173.415 174.519 -1.104 RESID 147 (G): CA 44.737 44.737 44.428 0.309 RESID 147 (G): H 8.591 8.591 7.375 1.216 RESID 148 (W): N 118.448 118.448 121.591 -3.143 RESID 148 (W): HA 4.475 4.475 4.730 -0.255 RESID 148 (W): C 178.505 178.505 177.719 0.786 RESID 148 (W): CA 60.582 60.582 60.636 -0.054 RESID 148 (W): CB 29.869 29.869 29.871 -0.002 RESID 148 (W): H 8.760 8.760 8.853 -0.093 RESID 149 (D): N 118.019 118.019 118.231 -0.212 RESID 149 (D): HA 4.447 4.447 4.450 -0.003 RESID 149 (D): C 179.704 179.704 178.431 1.273 RESID 149 (D): CA 57.923 57.923 57.634 0.289 RESID 149 (D): CB 40.560 40.560 40.979 -0.419 RESID 149 (D): H 8.884 8.884 8.892 -0.008 RESID 150 (T): N 117.895 117.895 115.440 2.455 RESID 150 (T): HA 4.013 4.013 4.056 -0.043 RESID 150 (T): C 174.999 174.999 176.360 -1.361 RESID 150 (T): CA 66.716 66.716 66.817 -0.101 RESID 150 (T): CB 68.405 68.405 68.864 -0.459 RESID 150 (T): H 7.629 7.629 8.262 -0.633 RESID 151 (F): N 122.344 122.344 122.238 0.106 RESID 151 (F): HA 3.122 3.122 4.137 -1.015 RESID 151 (F): C 176.998 176.998 177.034 -0.036 RESID 151 (F): CA 62.525 62.525 61.418 1.107 RESID 151 (F): CB 38.307 38.307 38.941 -0.634 RESID 151 (F): H 6.603 6.603 8.078 -1.475 RESID 152 (V): N 118.294 118.294 116.844 1.450 RESID 152 (V): HA 3.101 3.101 3.668 -0.567 RESID 152 (V): C 178.490 178.490 177.232 1.258 RESID 152 (V): CA 67.028 67.028 65.265 1.763 RESID 152 (V): CB 31.872 31.872 31.969 -0.097 RESID 152 (V): H 8.111 8.111 7.376 0.735 RESID 153 (E): N 121.030 121.030 119.832 1.198 RESID 153 (E): HA 3.919 3.919 4.063 -0.144 RESID 153 (E): C 178.373 178.373 178.037 0.336 RESID 153 (E): CA 59.578 59.578 58.733 0.845 RESID 153 (E): CB 29.661 29.661 29.477 0.184 RESID 153 (E): H 7.620 7.620 7.804 -0.184 RESID 154 (L): N 116.604 116.604 118.504 -1.900 RESID 154 (L): HA 4.047 4.047 4.078 -0.031 RESID 154 (L): C 178.629 178.629 178.077 0.552 RESID 154 (L): CA 56.711 56.711 57.075 -0.364 RESID 154 (L): CB 44.812 44.812 42.431 2.381 RESID 154 (L): H 7.638 7.638 7.509 0.129 RESID 155 (Y): N 114.594 114.594 117.452 -2.858 RESID 155 (Y): HA 4.191 4.191 4.352 -0.161 RESID 155 (Y): C 176.318 176.318 176.016 0.302 RESID 155 (Y): CA 59.639 59.639 58.454 1.185 RESID 155 (Y): CB 39.265 39.265 41.298 -2.033 RESID 155 (Y): H 8.410 8.410 8.065 0.345 RESID 156 (G): N 109.181 109.181 107.631 1.550 RESID 156 (G): C 173.651 173.651 173.245 0.406 RESID 156 (G): CA 45.568 45.568 45.283 0.285 RESID 156 (G): H 8.291 8.291 7.255 1.036 RESID 157 (N): N 118.723 118.723 119.856 -1.133 RESID 157 (N): HA 4.643 4.643 4.703 -0.060 RESID 157 (N): C 175.375 175.375 175.067 0.308 RESID 157 (N): CA 53.565 53.565 52.021 1.544 RESID 157 (N): CB 38.873 38.873 38.867 0.007 RESID 157 (N): H 8.696 8.696 8.478 0.218 RESID 158 (N): N 119.472 119.472 125.134 -5.662 RESID 158 (N): HA 4.646 4.646 4.334 0.312 RESID 158 (N): C 178.083 178.083 176.927 1.156 RESID 158 (N): CA 53.748 53.748 56.142 -2.394 RESID 158 (N): CB 39.095 39.095 38.353 0.742 RESID 158 (N): H 8.624 8.624 8.564 0.060 RESID 159 (A): N 123.431 123.431 123.279 0.152 RESID 159 (A): HA 4.169 4.169 4.045 0.124 RESID 159 (A): C 175.014 175.014 178.232 -3.218 RESID 159 (A): CA 53.813 53.813 54.652 -0.839 RESID 159 (A): CB 19.155 19.155 18.470 0.685 RESID 159 (A): H 8.122 8.122 8.045 0.077 RESID 160 (A): N 121.756 121.756 119.635 2.121 RESID 160 (A): HA 4.244 4.244 4.318 -0.074 RESID 160 (A): C 177.689 177.689 179.588 -1.899 RESID 160 (A): CA 53.292 53.292 53.582 -0.290 RESID 160 (A): CB 18.921 18.921 19.553 -0.632 RESID 160 (A): H 8.267 8.267 8.100 0.167 RESID 161 (A): N 122.470 122.470 122.128 0.342 RESID 161 (A): HA 4.182 4.182 3.949 0.233 RESID 161 (A): C 178.467 178.467 179.547 -1.080 RESID 161 (A): CA 53.662 53.662 55.099 -1.437 RESID 161 (A): CB 19.216 19.216 18.275 0.941 RESID 161 (A): H 8.016 8.016 8.723 -0.707 RESID 162 (E): N 118.796 118.796 116.786 2.010 RESID 162 (E): HA 4.175 4.175 3.916 0.259 RESID 162 (E): C 177.015 177.015 178.897 -1.882 RESID 162 (E): CA 57.700 57.700 58.929 -1.229 RESID 162 (E): CB 29.955 29.955 29.386 0.569 RESID 162 (E): H 8.317 8.317 8.195 0.122 RESID 163 (S): N 115.527 115.527 114.473 1.054 RESID 163 (S): HA 4.379 4.379 4.269 0.110 RESID 163 (S): C 174.861 174.861 176.111 -1.250 RESID 163 (S): CA 59.413 59.413 60.941 -1.528 RESID 163 (S): CB 63.569 63.569 63.133 0.436 RESID 163 (S): H 8.153 8.153 8.083 0.070 RESID 164 (R): N 122.191 122.191 119.692 2.499 RESID 164 (R): HA 4.324 4.324 4.517 -0.193 RESID 164 (R): CA 56.755 56.755 57.132 -0.377 RESID 164 (R): CB 30.636 30.636 30.195 0.441 RESID 164 (R): H 8.052 8.052 7.698 0.354 RESID 165 (K): N 121.375 121.375 120.875 0.500 RESID 165 (K): HA 4.254 4.254 4.045 0.209 RESID 165 (K): CA 57.334 57.334 59.149 -1.815 RESID 165 (K): CB 32.996 32.996 32.210 0.786 RESID 165 (K): H 8.153 8.153 7.879 0.274 RESID 166 (G): N 109.574 109.574 105.075 4.499 RESID 166 (G): C 176.210 176.210 175.606 0.604 RESID 166 (G): CA 45.768 45.768 46.536 -0.768 RESID 166 (G): H 8.467 8.467 7.746 0.721 RESID 167 (Q): N 119.816 119.816 118.215 1.601 RESID 167 (Q): HA 4.315 4.315 4.263 0.052 RESID 167 (Q): CA 56.242 56.242 57.670 -1.429 RESID 167 (Q): CB 29.532 29.532 28.689 0.843 RESID 167 (Q): H 8.156 8.156 7.354 0.802 RESID 168 (E): N 121.814 121.814 119.747 2.067 RESID 168 (E): HA 4.221 4.221 4.684 -0.463 RESID 168 (E): CA 57.379 57.379 56.263 1.116 RESID 168 (E): CB 30.090 30.090 29.017 1.073 RESID 168 (E): H 8.551 8.551 7.978 0.573 RESID 169 (R): N 121.365 121.365 120.982 0.383 RESID 169 (R): HA 4.424 4.424 4.111 0.313 RESID 169 (R): CA 56.261 56.261 59.279 -3.018 RESID 169 (R): CB 30.948 30.948 29.897 1.051 RESID 169 (R): H 8.300 8.300 7.589 0.711 RESID 170 (L): N 123.133 123.133 115.145 7.988 RESID 170 (L): HA 4.305 4.305 4.364 -0.059 RESID 170 (L): CA 55.390 55.390 55.139 0.251 RESID 170 (L): CB 42.448 42.448 42.940 -0.492 RESID 170 (L): H 8.194 8.194 8.027 0.167 N HA C CA CB H RESID 4 (S): 1.799 0.349 0.904 -0.302 1.202 0.306 RESID 5 (N): 3.191 -0.064 -0.799 0.915 0.892 0.824 RESID 6 (R): -0.870 -0.124 -0.711 0.790 ----- 0.560 RESID 7 (E): -2.314 -0.011 0.263 0.282 0.583 0.278 RESID 8 (L): 2.359 0.060 0.034 1.039 1.491 0.191 RESID 9 (V): 0.725 0.038 2.066 2.023 0.307 0.484 RESID 10 (V): -2.889 -0.648 0.886 0.575 0.896 0.036 RESID 11 (D): 1.444 0.009 -0.534 1.460 2.633 -0.467 RESID 12 (F): 0.488 -0.272 0.857 1.829 0.843 0.711 RESID 13 (L): -3.504 -0.008 0.451 -0.264 0.318 0.881 RESID 14 (S): -0.764 -0.024 0.591 1.577 -0.265 0.040 RESID 15 (Y): 3.094 0.257 1.766 -0.475 -0.279 0.171 RESID 16 (K): 2.580 -0.132 1.159 -0.552 -2.397 0.592 RESID 17 (L): -1.789 -0.155 -1.256 2.119 0.671 0.049 RESID 18 (S): 4.816 0.345 2.560 1.211 -0.092 0.816 RESID 19 (Q): 4.039 -0.115 0.211 0.754 0.302 -0.004 RESID 20 (K): -0.945 -0.087 -1.506 -1.631 -0.706 -0.294 RESID 21 (G): -0.689 ----- 0.183 0.502 ----- -0.108 RESID 22 (Y): 0.282 0.293 0.788 -1.920 -1.514 -0.523 RESID 23 (S): 1.104 0.119 0.249 1.111 -0.030 0.242 RESID 24 (W): 0.366 -0.373 -0.692 0.670 0.548 -0.037 RESID 25 (S): -4.583 1.085 -0.697 0.405 0.982 0.395 RESID 26 (Q): -0.092 0.008 0.332 -0.246 0.578 -0.696 RESID 27 (F): 1.240 -0.100 0.691 0.396 1.131 -0.361 RESID 28 (S): -1.520 -0.461 -0.366 0.593 -0.791 0.131 RESID 29 (D): 3.912 -0.030 -1.286 -0.994 -0.400 0.062 RESID 30 (V): -0.244 0.335 -1.148 -4.389 1.631 0.283 RESID 31 (E): 6.182 -0.233 -1.167 -1.160 0.787 -0.047 RESID 32 (E): 2.615 0.155 -1.019 -2.313 0.691 0.372 RESID 33 (N): 4.753 -0.143 -0.721 -0.852 -1.193 0.532 RESID 34 (R): 1.911 -0.149 1.759 0.256 -1.506 0.840 RESID 35 (T): 2.805 -0.261 0.103 1.421 -0.329 -0.120 RESID 36 (E): -2.484 0.165 -0.515 -1.486 0.763 -0.419 RESID 37 (A): 3.346 0.005 ----- 0.486 0.461 0.307 RESID 38 (P): ----- 0.051 0.237 0.532 -0.025 ----- RESID 39 (E): 2.655 0.130 1.347 -0.051 1.248 -0.038 RESID 40 (G): 4.776 ----- 0.758 0.787 ----- 0.958 RESID 41 (T): -3.052 0.215 0.242 -1.538 0.988 0.303 RESID 42 (E): 3.344 -0.027 -0.668 -0.270 0.633 0.076 RESID 43 (S): -1.444 0.372 -0.527 -2.119 1.603 -0.036 RESID 44 (E): -0.661 0.038 -0.131 -0.285 0.168 -0.369 RESID 45 (A): -0.044 -0.087 0.946 0.782 0.004 0.746 RESID 46 (V): -0.890 -0.138 -1.387 -0.594 0.014 0.099 RESID 47 (K): 0.651 -0.153 -0.050 0.513 0.878 -1.096 RESID 48 (Q): -1.374 -0.353 -0.586 0.872 -0.072 0.453 RESID 49 (A): -1.660 -0.220 0.153 0.519 -0.158 -0.101 RESID 50 (L): 1.654 -0.141 0.502 0.859 0.864 -0.009 RESID 51 (R): 2.385 -0.634 -0.096 2.365 1.287 0.588 RESID 52 (E): -4.400 -0.055 1.041 0.421 0.157 0.208 RESID 53 (A): 2.654 0.390 1.623 0.797 0.477 -0.102 RESID 54 (G): -0.086 ----- 0.159 -0.101 ----- 1.128 RESID 55 (D): 1.904 -0.084 0.679 0.565 -1.323 0.287 RESID 56 (E): 3.192 -0.018 0.053 0.772 0.060 0.435 RESID 57 (F): 1.453 -0.441 -0.250 1.934 0.622 0.627 RESID 58 (E): -1.545 0.007 -1.064 0.256 0.317 0.465 RESID 59 (L): 2.141 0.172 0.864 -0.155 0.697 0.555 RESID 60 (R): -0.984 -0.240 ----- -0.042 0.371 -0.283 RESID 64 (A): 1.946 -0.063 ----- 0.536 -0.068 0.229 RESID 65 (F): -5.155 ----- -0.573 ----- 0.027 0.430 RESID 66 (S): 2.673 0.529 -1.041 -0.089 0.587 -0.585 RESID 67 (D): 2.076 0.115 -1.002 -1.125 -0.980 0.456 RESID 68 (L): 2.505 -0.140 0.859 1.220 1.568 0.877 RESID 69 (T): -1.881 -0.027 1.413 1.034 0.060 1.291 RESID 70 (S): 1.530 0.353 2.336 -0.006 -0.009 0.053 RESID 71 (Q): 0.184 -0.118 -0.818 0.612 ----- 0.130 RESID 72 (L): -2.266 0.057 ----- -1.440 0.247 -0.654 RESID 73 (H): 6.822 0.148 0.150 -0.146 -0.028 -0.355 RESID 74 (I): -1.700 -0.075 -0.299 -0.002 1.264 0.835 RESID 75 (T): -6.578 0.237 ----- -0.490 0.601 -0.748 RESID 76 (P): ----- 0.178 ----- 3.713 -0.524 ----- RESID 77 (G): ----- ----- -0.718 -1.321 ----- ----- RESID 78 (T): -3.145 0.755 0.319 -1.037 1.722 -0.332 RESID 79 (A): 1.139 -0.165 -0.331 2.683 2.311 0.025 RESID 80 (Y): -0.736 -1.490 -0.188 1.359 -1.222 0.910 RESID 81 (Q): 0.732 -0.216 1.458 1.346 -1.127 0.531 RESID 82 (S): -1.875 0.004 -1.607 1.137 -0.253 0.385 RESID 83 (F): 0.606 -0.450 -0.892 2.959 0.533 -0.258 RESID 84 (E): -2.181 -0.059 -0.663 -0.893 1.123 0.918 RESID 85 (Q): 1.012 -0.122 0.783 0.481 0.719 -0.330 RESID 86 (V): 0.014 -0.461 0.068 1.894 0.625 0.816 RESID 87 (V): -2.785 -0.140 -0.227 1.640 0.711 -0.111 RESID 88 (N): -0.945 -0.565 1.524 -1.512 -1.488 -0.029 RESID 89 (E): -1.137 -0.077 -0.550 0.586 1.024 -0.431 RESID 90 (L): 3.682 -0.403 -2.110 1.105 0.224 0.092 RESID 91 (F): -6.544 0.937 0.102 -1.844 0.077 -0.729 RESID 92 (R): 2.465 0.810 1.322 2.267 1.189 0.117 RESID 93 (D): -4.586 0.224 -0.280 -0.866 -0.499 0.583 RESID 94 (G): -0.763 ----- -2.571 -0.003 ----- -0.187 RESID 95 (V): -4.254 0.128 -0.451 -0.522 4.969 -0.204 RESID 96 (N): -8.736 -0.714 -1.406 1.301 -1.205 -1.192 RESID 97 (W): -2.724 -0.439 0.441 -0.040 2.845 -0.480 RESID 98 (G): 0.843 ----- 1.021 1.141 ----- -0.027 RESID 99 (R): -2.134 -0.223 -0.591 1.716 2.024 0.264 RESID 100 (I): 1.183 0.429 0.397 3.014 -0.135 0.466 RESID 101 (V): 1.571 -0.178 0.672 1.114 0.040 1.105 RESID 102 (A): 1.420 -0.365 -1.421 0.688 2.289 0.491 RESID 103 (F): 0.499 -0.113 -0.847 -0.217 0.155 0.802 RESID 104 (F): 1.893 -0.539 -0.060 3.341 -0.500 0.465 RESID 105 (S): -2.074 1.066 0.702 1.808 0.811 0.218 RESID 106 (F): 1.536 -0.498 -2.029 0.420 -0.090 0.300 RESID 107 (G): -0.602 ----- 0.381 1.487 ----- -0.105 RESID 108 (G): -1.812 ----- -1.373 1.570 ----- 0.341 RESID 109 (A): -0.127 0.077 1.682 0.509 0.033 0.327 RESID 110 (L): -1.839 -0.468 1.050 -0.165 0.333 0.453 RESID 111 (C): 1.181 -0.181 -1.105 0.858 -0.242 0.534 RESID 112 (V): -1.410 -0.159 -0.233 0.216 0.133 0.516 RESID 113 (E): -0.893 0.280 -0.837 -0.364 0.528 -0.264 RESID 114 (S): -0.643 -0.420 -0.660 1.856 -1.116 -0.032 RESID 115 (V): -1.512 -0.150 -2.164 0.507 0.229 -0.621 RESID 116 (D): -0.002 0.058 0.758 0.501 0.496 -0.318 RESID 117 (K): -1.997 0.172 -0.219 -0.447 0.449 -0.061 RESID 118 (E): -2.062 0.205 0.442 0.391 -0.117 -0.054 RESID 119 (M): 2.920 0.240 0.921 -0.401 0.512 0.651 RESID 120 (Q): -0.471 -0.331 -0.239 1.536 0.794 0.634 RESID 121 (V): 2.338 0.184 1.253 -0.749 0.811 0.271 RESID 122 (L): -4.189 -0.441 -0.964 -0.496 1.778 0.087 RESID 123 (V): -1.008 -0.252 -1.407 1.049 0.466 -0.185 RESID 124 (S): -3.340 -0.422 0.385 -0.112 -0.375 0.247 RESID 125 (R): -0.165 -0.601 -3.764 -1.047 -1.065 -0.854 RESID 126 (I): -2.005 -0.899 0.048 -0.824 0.460 -0.641 RESID 127 (A): -2.280 -0.147 -0.336 -0.108 0.850 -0.442 RESID 128 (A): -2.023 0.168 1.191 0.253 -0.591 -0.600 RESID 129 (W): 2.737 0.421 2.492 -3.205 -0.204 0.364 RESID 130 (M): -0.719 -0.078 -1.154 0.812 3.325 0.162 RESID 131 (A): 0.148 -0.296 -0.846 1.167 -0.722 0.380 RESID 132 (T): -2.384 0.122 -0.184 -0.307 0.361 0.613 RESID 133 (Y): -0.492 -0.049 1.606 1.564 0.596 -0.409 RESID 134 (L): -0.938 0.110 -0.871 0.998 0.758 0.100 RESID 135 (N): -1.391 -0.101 -0.751 0.002 0.798 0.034 RESID 136 (D): -3.004 -0.160 -0.316 -0.193 -0.401 0.128 RESID 137 (H): -3.626 0.078 -1.160 -2.220 -0.232 0.005 RESID 138 (L): -1.769 0.218 -1.125 -0.845 1.096 -0.421 RESID 139 (E): 0.496 0.158 ----- -1.029 -0.337 -0.084 RESID 140 (P): ----- 0.011 0.877 1.053 -0.452 ----- RESID 141 (W): -1.423 -0.348 0.914 2.075 -0.238 -0.338 RESID 142 (I): 4.681 -0.378 0.481 0.826 1.233 -0.264 RESID 143 (Q): -0.860 0.024 0.480 0.450 0.482 0.637 RESID 144 (E): -0.112 0.033 -0.640 -0.694 0.994 -0.416 RESID 145 (N): 2.684 -0.411 -1.196 0.496 -1.503 -0.697 RESID 146 (G): -2.701 ----- 2.071 0.596 ----- -0.375 RESID 147 (G): 1.613 ----- -1.104 0.309 ----- 1.216 RESID 148 (W): -3.143 -0.255 0.786 -0.054 -0.002 -0.093 RESID 149 (D): -0.212 -0.003 1.273 0.289 -0.419 -0.008 RESID 150 (T): 2.455 -0.043 -1.361 -0.101 -0.459 -0.633 RESID 151 (F): 0.106 -1.015 -0.036 1.107 -0.634 -1.475 RESID 152 (V): 1.450 -0.567 1.258 1.763 -0.097 0.735 RESID 153 (E): 1.198 -0.144 0.336 0.845 0.184 -0.184 RESID 154 (L): -1.900 -0.031 0.552 -0.364 2.381 0.129 RESID 155 (Y): -2.858 -0.161 0.302 1.185 -2.033 0.345 RESID 156 (G): 1.550 ----- 0.406 0.285 ----- 1.036 RESID 157 (N): -1.133 -0.060 0.308 1.544 0.007 0.218 RESID 158 (N): -5.662 0.312 1.156 -2.394 0.742 0.060 RESID 159 (A): 0.152 0.124 -3.218 -0.839 0.685 0.077 RESID 160 (A): 2.121 -0.074 -1.899 -0.290 -0.632 0.167 RESID 161 (A): 0.342 0.233 -1.080 -1.437 0.941 -0.707 RESID 162 (E): 2.010 0.259 -1.882 -1.229 0.569 0.122 RESID 163 (S): 1.054 0.110 -1.250 -1.528 0.436 0.070 RESID 164 (R): 2.499 -0.193 ----- -0.377 0.441 0.354 RESID 165 (K): 0.500 0.209 ----- -1.815 0.786 0.274 RESID 166 (G): 4.499 ----- 0.604 -0.768 ----- 0.721 RESID 167 (Q): 1.601 0.052 ----- -1.429 0.843 0.802 RESID 168 (E): 2.067 -0.463 ----- 1.116 1.073 0.573 RESID 169 (R): 0.383 0.313 ----- -3.018 1.051 0.711 RESID 170 (L): 7.988 -0.059 ----- 0.251 -0.492 0.167 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 160 Average Difference: -0.020 +/- 2.623 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 176 Average Difference: 0.012 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 152 Average Difference: 0.066 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 164 Average Difference: -0.235 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 151 Average Difference: -0.355 +/- 0.991 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 160 Average Difference: -0.132 +/- 0.496 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.126 0.249 RESID 3 (Q): C 176.529 176.529 177.601 -1.072 RESID 3 (Q): CA 56.755 56.755 58.519 -1.764 RESID 3 (Q): CB 29.317 29.317 28.138 1.179 RESID 4 (S): N 116.817 116.817 114.294 2.523 RESID 4 (S): HA 4.446 4.446 4.419 0.027 RESID 4 (S): C 176.098 176.098 175.656 0.442 RESID 4 (S): CA 59.147 59.147 60.420 -1.273 RESID 4 (S): CB 63.459 63.459 62.526 0.932 RESID 4 (S): H 8.641 8.641 8.585 0.056 RESID 5 (N): N 122.817 122.817 120.967 1.850 RESID 5 (N): HA 4.036 4.036 4.453 -0.417 RESID 5 (N): C 176.367 176.367 177.404 -1.037 RESID 5 (N): CA 56.222 56.222 55.558 0.664 RESID 5 (N): CB 38.469 38.469 38.169 0.300 RESID 5 (N): H 8.589 8.589 7.817 0.772 RESID 6 (R): N 120.088 120.088 120.571 -0.483 RESID 6 (R): HA 3.920 3.920 4.120 -0.200 RESID 6 (R): C 177.286 177.286 177.794 -0.508 RESID 6 (R): CA 59.911 59.911 59.247 0.664 RESID 6 (R): H 8.230 8.230 8.046 0.184 RESID 7 (E): N 117.907 117.907 119.314 -1.407 RESID 7 (E): HA 3.882 3.882 3.915 -0.033 RESID 7 (E): C 179.300 179.300 178.854 0.446 RESID 7 (E): CA 59.466 59.466 59.710 -0.244 RESID 7 (E): CB 29.693 29.693 29.058 0.635 RESID 7 (E): H 7.975 7.975 7.637 0.338 RESID 8 (L): N 119.766 119.766 118.584 1.182 RESID 8 (L): HA 3.856 3.856 3.738 0.118 RESID 8 (L): C 178.375 178.375 179.338 -0.963 RESID 8 (L): CA 58.251 58.251 57.505 0.746 RESID 8 (L): CB 42.104 42.104 40.064 2.040 RESID 8 (L): H 7.749 7.749 7.493 0.256 RESID 9 (V): N 117.742 117.742 118.756 -1.014 RESID 9 (V): HA 3.665 3.665 3.988 -0.323 RESID 9 (V): C 179.838 179.838 177.978 1.860 RESID 9 (V): CA 67.818 67.818 66.971 0.847 RESID 9 (V): CB 32.498 32.498 31.633 0.865 RESID 9 (V): H 7.716 7.716 7.539 0.177 RESID 10 (V): N 117.760 117.760 120.766 -3.006 RESID 10 (V): HA 2.815 2.815 2.941 -0.126 RESID 10 (V): C 178.668 178.668 177.710 0.958 RESID 10 (V): CA 67.110 67.110 66.717 0.393 RESID 10 (V): CB 31.467 31.467 30.492 0.975 RESID 10 (V): H 8.426 8.426 8.477 -0.051 RESID 11 (D): N 121.135 121.135 118.883 2.252 RESID 11 (D): HA 4.064 4.064 4.143 -0.079 RESID 11 (D): C 177.488 177.488 178.530 -1.042 RESID 11 (D): CA 58.996 58.996 57.087 1.909 RESID 11 (D): CB 43.390 43.390 40.704 2.686 RESID 11 (D): H 8.192 8.192 8.432 -0.240 RESID 12 (F): N 120.222 120.222 119.741 0.481 RESID 12 (F): HA 3.963 3.963 4.229 -0.266 RESID 12 (F): C 178.008 178.008 177.119 0.889 RESID 12 (F): CA 63.432 63.432 61.356 2.076 RESID 12 (F): CB 40.081 40.081 39.354 0.727 RESID 12 (F): H 8.246 8.246 7.449 0.797 RESID 13 (L): N 116.847 116.847 119.871 -3.024 RESID 13 (L): HA 3.977 3.977 3.976 0.001 RESID 13 (L): C 179.511 179.511 179.129 0.382 RESID 13 (L): CA 58.421 58.421 58.781 -0.360 RESID 13 (L): CB 41.726 41.726 41.514 0.212 RESID 13 (L): H 8.918 8.918 8.636 0.282 RESID 14 (S): N 114.271 114.271 114.654 -0.383 RESID 14 (S): HA 4.272 4.272 4.335 -0.063 RESID 14 (S): C 177.166 177.166 176.491 0.675 RESID 14 (S): CA 62.926 62.926 61.243 1.683 RESID 14 (S): CB 62.677 62.677 62.936 -0.259 RESID 14 (S): H 8.559 8.559 8.410 0.149 RESID 15 (Y): N 125.292 125.292 120.558 4.734 RESID 15 (Y): HA 4.389 4.389 4.248 0.141 RESID 15 (Y): C 178.269 178.269 176.397 1.872 RESID 15 (Y): CA 60.215 60.215 59.801 0.414 RESID 15 (Y): CB 38.151 38.151 38.333 -0.182 RESID 15 (Y): H 8.305 8.305 7.700 0.605 RESID 16 (K): N 120.173 120.173 118.166 2.007 RESID 16 (K): HA 3.804 3.804 4.088 -0.284 RESID 16 (K): C 180.415 180.415 178.984 1.431 RESID 16 (K): CA 57.438 57.438 57.398 0.040 RESID 16 (K): CB 30.037 30.037 32.630 -2.593 RESID 16 (K): H 8.264 8.264 7.579 0.685 RESID 17 (L): N 118.800 118.800 121.021 -2.221 RESID 17 (L): HA 4.058 4.058 4.089 -0.031 RESID 17 (L): C 177.105 177.105 178.662 -1.557 RESID 17 (L): CA 58.793 58.793 58.137 0.656 RESID 17 (L): CB 41.425 41.425 41.386 0.039 RESID 17 (L): H 8.693 8.693 8.329 0.364 RESID 18 (S): N 117.762 117.762 114.815 2.947 RESID 18 (S): HA 4.706 4.706 4.140 0.566 RESID 18 (S): C 178.503 178.503 176.294 2.209 RESID 18 (S): CA 61.704 61.704 61.563 0.141 RESID 18 (S): CB 62.859 62.859 63.129 -0.270 RESID 18 (S): H 8.437 8.437 7.838 0.599 RESID 19 (Q): N 122.817 122.817 117.077 5.740 RESID 19 (Q): HA 4.018 4.018 4.188 -0.170 RESID 19 (Q): C 177.172 177.172 176.911 0.261 RESID 19 (Q): CA 58.499 58.499 57.288 1.211 RESID 19 (Q): CB 28.990 28.990 28.646 0.344 RESID 19 (Q): H 7.652 7.652 7.859 -0.207 RESID 20 (K): N 116.692 116.692 117.132 -0.440 RESID 20 (K): HA 4.425 4.425 4.508 -0.083 RESID 20 (K): C 175.539 175.539 177.286 -1.747 RESID 20 (K): CA 54.153 54.153 55.725 -1.573 RESID 20 (K): CB 32.916 32.916 33.804 -0.888 RESID 20 (K): H 7.266 7.266 7.570 -0.304 RESID 21 (G): N 105.457 105.457 106.077 -0.620 RESID 21 (G): C 174.021 174.021 173.971 0.050 RESID 21 (G): CA 45.456 45.456 45.026 0.430 RESID 21 (G): H 7.589 7.589 7.747 -0.158 RESID 22 (Y): N 119.668 119.668 118.649 1.019 RESID 22 (Y): HA 5.116 5.116 4.814 0.302 RESID 22 (Y): C 175.042 175.042 174.315 0.727 RESID 22 (Y): CA 55.437 55.437 57.101 -1.664 RESID 22 (Y): CB 41.219 41.219 42.334 -1.115 RESID 22 (Y): H 7.842 7.842 8.431 -0.589 RESID 23 (S): N 115.031 115.031 113.362 1.669 RESID 23 (S): HA 4.941 4.941 4.767 0.174 RESID 23 (S): C 174.557 174.557 174.288 0.269 RESID 23 (S): CA 56.706 56.706 55.813 0.893 RESID 23 (S): CB 65.093 65.093 65.151 -0.058 RESID 23 (S): H 8.634 8.634 8.155 0.479 RESID 24 (W): N 127.808 127.808 127.459 0.349 RESID 24 (W): HA 4.297 4.297 4.598 -0.301 RESID 24 (W): C 176.997 176.997 177.475 -0.478 RESID 24 (W): CA 60.593 60.593 60.380 0.213 RESID 24 (W): CB 30.889 30.889 29.726 1.163 RESID 24 (W): H 9.091 9.091 9.141 -0.050 RESID 25 (S): N 111.115 111.115 114.836 -3.721 RESID 25 (S): HA 4.079 4.079 4.041 0.038 RESID 25 (S): C 175.305 175.305 175.445 -0.140 RESID 25 (S): CA 60.439 60.439 59.971 0.468 RESID 25 (S): CB 62.973 62.973 62.533 0.440 RESID 25 (S): H 8.301 8.301 8.409 -0.108 RESID 26 (Q): N 119.253 119.253 117.581 1.672 RESID 26 (Q): HA 3.857 3.857 3.926 -0.069 RESID 26 (Q): C 176.318 176.318 176.460 -0.142 RESID 26 (Q): CA 57.258 57.258 57.660 -0.402 RESID 26 (Q): CB 28.738 28.738 28.267 0.471 RESID 26 (Q): H 7.478 7.478 8.146 -0.668 RESID 27 (F): N 115.735 115.735 114.213 1.522 RESID 27 (F): HA 4.603 4.603 4.616 -0.013 RESID 27 (F): C 174.852 174.852 175.369 -0.517 RESID 27 (F): CA 56.468 56.468 57.173 -0.705 RESID 27 (F): CB 40.305 40.305 40.212 0.093 RESID 27 (F): H 7.221 7.221 7.461 -0.240 RESID 28 (S): N 113.528 113.528 114.201 -0.673 RESID 28 (S): HA 4.088 4.088 4.209 -0.121 RESID 28 (S): C 173.632 173.632 173.546 0.086 RESID 28 (S): CA 57.445 57.445 57.866 -0.421 RESID 28 (S): CB 63.955 63.955 64.113 -0.158 RESID 28 (S): H 7.161 7.161 7.222 -0.061 RESID 29 (D): N 122.859 122.859 118.589 4.270 RESID 29 (D): HA 4.590 4.590 4.790 -0.200 RESID 29 (D): C 176.298 176.298 177.779 -1.481 RESID 29 (D): CA 54.109 54.109 55.190 -1.081 RESID 29 (D): CB 41.254 41.254 42.025 -0.771 RESID 29 (D): H 8.356 8.356 7.954 0.402 RESID 30 (V): N 119.305 119.305 120.070 -0.765 RESID 30 (V): HA 4.093 4.093 3.750 0.343 RESID 30 (V): C 176.189 176.189 176.784 -0.595 RESID 30 (V): CA 62.422 62.422 66.023 -3.602 RESID 30 (V): CB 33.194 33.194 31.512 1.682 RESID 30 (V): H 7.967 7.967 7.565 0.402 RESID 31 (E): N 124.780 124.780 117.181 7.599 RESID 31 (E): HA 4.295 4.295 4.586 -0.291 RESID 31 (E): C 176.499 176.499 177.380 -0.881 RESID 31 (E): CA 56.578 56.578 56.601 -0.023 RESID 31 (E): CB 30.343 30.343 28.884 1.459 RESID 31 (E): H 8.548 8.548 8.399 0.149 RESID 32 (E): N 122.420 122.420 120.293 2.127 RESID 32 (E): HA 4.233 4.233 4.180 0.053 RESID 32 (E): C 176.164 176.164 177.075 -0.911 RESID 32 (E): CA 56.665 56.665 58.691 -2.026 RESID 32 (E): CB 30.498 30.498 29.788 0.710 RESID 32 (E): H 8.457 8.457 8.110 0.347 RESID 33 (N): N 119.783 119.783 115.432 4.351 RESID 33 (N): HA 4.689 4.689 4.834 -0.145 RESID 33 (N): C 174.996 174.996 175.625 -0.629 RESID 33 (N): CA 53.396 53.396 54.536 -1.140 RESID 33 (N): CB 38.999 38.999 40.072 -1.073 RESID 33 (N): H 8.529 8.529 7.739 0.790 RESID 34 (R): N 122.217 122.217 121.372 0.845 RESID 34 (R): HA 4.425 4.425 4.607 -0.182 RESID 34 (R): C 176.461 176.461 174.808 1.653 RESID 34 (R): CA 56.149 56.149 55.438 0.711 RESID 34 (R): CB 30.959 30.959 31.527 -0.568 RESID 34 (R): H 8.365 8.365 7.640 0.725 RESID 35 (T): N 115.986 115.986 113.576 2.410 RESID 35 (T): HA 4.328 4.328 4.677 -0.349 RESID 35 (T): C 174.409 174.409 173.725 0.684 RESID 35 (T): CA 62.108 62.108 60.867 1.241 RESID 35 (T): CB 69.854 69.854 69.058 0.796 RESID 35 (T): H 8.300 8.300 8.235 0.065 RESID 36 (E): N 123.177 123.177 126.212 -3.035 RESID 36 (E): HA 4.311 4.311 4.424 -0.113 RESID 36 (E): C 175.637 175.637 175.580 0.057 RESID 36 (E): CA 56.354 56.354 56.460 -0.106 RESID 36 (E): CB 30.431 30.431 30.662 -0.231 RESID 36 (E): H 8.423 8.423 8.905 -0.482 RESID 37 (A): N 126.240 126.240 124.393 1.847 RESID 37 (A): HA 4.611 4.611 4.688 -0.077 RESID 37 (A): CA 50.603 50.603 50.636 -0.033 RESID 37 (A): CB 18.656 18.656 19.017 -0.361 RESID 37 (A): H 8.321 8.321 8.077 0.244 RESID 38 (P): HA 4.427 4.427 4.408 0.019 RESID 38 (P): C 177.061 177.061 176.645 0.416 RESID 38 (P): CA 63.229 63.229 62.366 0.863 RESID 38 (P): CB 32.216 32.216 32.338 -0.122 RESID 39 (E): N 121.250 121.250 116.921 4.329 RESID 39 (E): HA 4.298 4.298 4.135 0.163 RESID 39 (E): C 177.118 177.118 175.993 1.125 RESID 39 (E): CA 56.993 56.993 57.372 -0.379 RESID 39 (E): CB 30.524 30.524 29.532 0.993 RESID 39 (E): H 8.648 8.648 8.649 -0.001 RESID 40 (G): N 110.347 110.347 106.675 3.672 RESID 40 (G): C 174.654 174.654 174.077 0.577 RESID 40 (G): CA 45.645 45.645 44.623 1.022 RESID 40 (G): H 8.533 8.533 7.680 0.853 RESID 41 (T): N 113.025 113.025 115.018 -1.993 RESID 41 (T): HA 4.388 4.388 4.218 0.170 RESID 41 (T): C 175.573 175.573 175.566 0.007 RESID 41 (T): CA 62.426 62.426 63.986 -1.560 RESID 41 (T): CB 70.005 70.005 69.432 0.573 RESID 41 (T): H 8.229 8.229 7.803 0.426 RESID 42 (E): N 123.335 123.335 119.262 4.073 RESID 42 (E): HA 4.335 4.335 4.353 -0.018 RESID 42 (E): C 177.283 177.283 177.304 -0.021 RESID 42 (E): CA 57.760 57.760 58.045 -0.286 RESID 42 (E): CB 29.844 29.844 29.831 0.013 RESID 42 (E): H 8.887 8.887 8.867 0.020 RESID 43 (S): N 115.443 115.443 115.504 -0.061 RESID 43 (S): HA 4.417 4.417 3.900 0.517 RESID 43 (S): C 175.798 175.798 175.852 -0.054 RESID 43 (S): CA 59.056 59.056 60.661 -1.605 RESID 43 (S): CB 63.783 63.783 62.693 1.090 RESID 43 (S): H 8.468 8.468 8.639 -0.171 RESID 44 (E): N 123.106 123.106 124.563 -1.457 RESID 44 (E): HA 3.992 3.992 3.920 0.072 RESID 44 (E): C 177.925 177.925 177.796 0.129 RESID 44 (E): CA 59.108 59.108 59.384 -0.276 RESID 44 (E): CB 29.565 29.565 29.194 0.371 RESID 44 (E): H 8.282 8.282 8.250 0.032 RESID 45 (A): N 120.850 120.850 121.590 -0.740 RESID 45 (A): HA 4.147 4.147 4.094 0.053 RESID 45 (A): C 180.635 180.635 180.058 0.577 RESID 45 (A): CA 55.241 55.241 54.946 0.295 RESID 45 (A): CB 18.716 18.716 18.156 0.560 RESID 45 (A): H 8.233 8.233 7.849 0.384 RESID 46 (V): N 118.913 118.913 119.262 -0.349 RESID 46 (V): HA 3.503 3.503 3.618 -0.115 RESID 46 (V): C 176.771 176.771 177.972 -1.201 RESID 46 (V): CA 66.229 66.229 66.207 0.022 RESID 46 (V): CB 31.865 31.865 30.974 0.890 RESID 46 (V): H 7.548 7.548 7.324 0.224 RESID 47 (K): N 117.935 117.935 118.257 -0.322 RESID 47 (K): HA 3.737 3.737 3.694 0.043 RESID 47 (K): C 178.951 178.951 178.960 -0.009 RESID 47 (K): CA 59.828 59.828 59.380 0.448 RESID 47 (K): CB 32.573 32.573 31.717 0.856 RESID 47 (K): H 7.456 7.456 8.507 -1.051 RESID 48 (Q): N 116.287 116.287 118.515 -2.228 RESID 48 (Q): HA 3.717 3.717 3.997 -0.280 RESID 48 (Q): C 177.590 177.590 178.622 -1.032 RESID 48 (Q): CA 59.075 59.075 58.220 0.855 RESID 48 (Q): CB 28.165 28.165 28.098 0.068 RESID 48 (Q): H 8.179 8.179 8.007 0.172 RESID 49 (A): N 120.449 120.449 122.902 -2.453 RESID 49 (A): HA 4.267 4.267 4.419 -0.152 RESID 49 (A): C 179.633 179.633 179.643 -0.010 RESID 49 (A): CA 55.095 55.095 54.728 0.367 RESID 49 (A): CB 18.769 18.769 18.724 0.044 RESID 49 (A): H 7.814 7.814 7.873 -0.059 RESID 50 (L): N 120.427 120.427 119.224 1.203 RESID 50 (L): HA 4.148 4.148 4.206 -0.058 RESID 50 (L): C 179.311 179.311 179.274 0.037 RESID 50 (L): CA 58.647 58.647 58.525 0.122 RESID 50 (L): CB 42.388 42.388 41.396 0.992 RESID 50 (L): H 8.484 8.484 8.236 0.248 RESID 51 (R): N 118.902 118.902 117.878 1.024 RESID 51 (R): HA 3.819 3.819 3.996 -0.177 RESID 51 (R): C 178.533 178.533 177.917 0.616 RESID 51 (R): CA 61.065 61.065 59.167 1.898 RESID 51 (R): CB 30.927 30.927 29.349 1.578 RESID 51 (R): H 8.254 8.254 7.784 0.470 RESID 52 (E): N 116.705 116.705 120.481 -3.776 RESID 52 (E): HA 4.174 4.174 4.359 -0.185 RESID 52 (E): C 180.043 180.043 178.854 1.189 RESID 52 (E): CA 59.602 59.602 58.738 0.864 RESID 52 (E): CB 29.710 29.710 29.516 0.194 RESID 52 (E): H 8.004 8.004 7.598 0.406 RESID 53 (A): N 123.844 123.844 122.246 1.598 RESID 53 (A): HA 4.498 4.498 3.865 0.633 RESID 53 (A): C 181.211 181.211 179.780 1.431 RESID 53 (A): CA 55.332 55.332 54.709 0.623 RESID 53 (A): CB 19.172 19.172 18.463 0.709 RESID 53 (A): H 8.902 8.902 8.888 0.014 RESID 54 (G): N 107.440 107.440 106.661 0.779 RESID 54 (G): C 176.292 176.292 175.884 0.408 RESID 54 (G): CA 47.128 47.128 47.315 -0.187 RESID 54 (G): H 9.226 9.226 8.677 0.549 RESID 55 (D): N 124.089 124.089 121.616 2.473 RESID 55 (D): HA 4.554 4.554 4.636 -0.082 RESID 55 (D): C 179.131 179.131 178.664 0.467 RESID 55 (D): CA 57.971 57.971 57.533 0.438 RESID 55 (D): CB 39.803 39.803 41.029 -1.226 RESID 55 (D): H 8.673 8.673 8.022 0.651 RESID 56 (E): N 121.669 121.669 118.286 3.383 RESID 56 (E): HA 4.173 4.173 4.189 -0.016 RESID 56 (E): C 178.660 178.660 178.473 0.187 RESID 56 (E): CA 59.685 59.685 58.754 0.931 RESID 56 (E): CB 29.569 29.569 29.652 -0.083 RESID 56 (E): H 8.282 8.282 7.832 0.450 RESID 57 (F): N 122.187 122.187 121.156 1.031 RESID 57 (F): HA 4.058 4.058 4.480 -0.422 RESID 57 (F): C 176.939 176.939 177.049 -0.110 RESID 57 (F): CA 62.544 62.544 60.911 1.633 RESID 57 (F): CB 40.424 40.424 39.803 0.621 RESID 57 (F): H 8.700 8.700 8.125 0.575 RESID 58 (E): N 118.258 118.258 119.450 -1.192 RESID 58 (E): HA 3.790 3.790 4.050 -0.260 RESID 58 (E): C 177.688 177.688 178.888 -1.200 RESID 58 (E): CA 59.740 59.740 59.361 0.379 RESID 58 (E): CB 30.006 30.006 29.752 0.254 RESID 58 (E): H 8.695 8.695 8.761 -0.066 RESID 59 (L): N 118.684 118.684 116.272 2.412 RESID 59 (L): HA 4.035 4.035 3.866 0.169 RESID 59 (L): C 179.379 179.379 178.527 0.852 RESID 59 (L): CA 58.034 58.034 57.776 0.258 RESID 59 (L): CB 42.266 42.266 41.487 0.778 RESID 59 (L): H 7.941 7.941 7.296 0.645 RESID 60 (R): N 117.228 117.228 118.425 -1.197 RESID 60 (R): HA 3.774 3.774 3.992 -0.218 RESID 60 (R): CA 58.716 58.716 58.753 -0.037 RESID 60 (R): CB 30.428 30.428 30.094 0.334 RESID 60 (R): H 7.587 7.587 7.656 -0.069 RESID 64 (A): N 121.699 121.699 122.063 -0.364 RESID 64 (A): HA 4.379 4.379 4.243 0.136 RESID 64 (A): CA 53.756 53.756 53.921 -0.165 RESID 64 (A): CB 19.538 19.538 18.934 0.604 RESID 64 (A): H 8.076 8.076 8.004 0.072 RESID 65 (F): N 115.362 115.362 119.693 -4.331 RESID 65 (F): C 176.282 176.282 176.977 -0.695 RESID 65 (F): CB 39.029 39.029 38.884 0.145 RESID 65 (F): H 8.191 8.191 8.135 0.056 RESID 66 (S): N 115.192 115.192 112.940 2.252 RESID 66 (S): HA 4.331 4.331 3.786 0.545 RESID 66 (S): C 175.456 175.456 176.526 -1.070 RESID 66 (S): CA 60.574 60.574 61.456 -0.882 RESID 66 (S): CB 63.361 63.361 62.829 0.532 RESID 66 (S): H 7.835 7.835 8.383 -0.548 RESID 67 (D): N 124.040 124.040 122.414 1.626 RESID 67 (D): HA 4.658 4.658 4.498 0.160 RESID 67 (D): C 177.566 177.566 178.780 -1.214 RESID 67 (D): CA 55.296 55.296 57.191 -1.895 RESID 67 (D): CB 40.578 40.578 40.771 -0.193 RESID 67 (D): H 8.483 8.483 7.733 0.750 RESID 68 (L): N 122.447 122.447 120.447 2.000 RESID 68 (L): HA 4.033 4.033 4.099 -0.066 RESID 68 (L): C 179.266 179.266 178.256 1.010 RESID 68 (L): CA 58.413 58.413 57.743 0.670 RESID 68 (L): CB 43.054 43.054 41.438 1.615 RESID 68 (L): H 9.025 9.025 8.556 0.469 RESID 69 (T): N 110.572 110.572 112.253 -1.681 RESID 69 (T): HA 3.824 3.824 4.079 -0.255 RESID 69 (T): C 178.068 178.068 176.761 1.307 RESID 69 (T): CA 66.646 66.646 65.726 0.920 RESID 69 (T): CB 68.124 68.124 67.886 0.238 RESID 69 (T): H 9.007 9.007 7.668 1.339 RESID 70 (S): N 117.644 117.644 116.066 1.578 RESID 70 (S): HA 4.345 4.345 4.169 0.176 RESID 70 (S): C 178.468 178.468 175.665 2.803 RESID 70 (S): CA 61.140 61.140 60.314 0.826 RESID 70 (S): CB 62.779 62.779 63.033 -0.254 RESID 70 (S): H 7.771 7.771 7.646 0.125 RESID 71 (Q): N 119.347 119.347 119.601 -0.254 RESID 71 (Q): HA 4.030 4.030 3.922 0.108 RESID 71 (Q): C 177.013 177.013 178.298 -1.285 RESID 71 (Q): CA 58.318 58.318 58.391 -0.073 RESID 71 (Q): H 7.937 7.937 7.437 0.500 RESID 72 (L): N 115.012 115.012 115.877 -0.865 RESID 72 (L): HA 4.327 4.327 4.215 0.112 RESID 72 (L): CA 54.491 54.491 56.435 -1.944 RESID 72 (L): CB 42.493 42.493 42.827 -0.334 RESID 72 (L): H 7.715 7.715 8.454 -0.739 RESID 73 (H): N 118.079 118.079 112.269 5.810 RESID 73 (H): HA 4.337 4.337 4.269 0.068 RESID 73 (H): C 174.826 174.826 174.475 0.351 RESID 73 (H): CA 56.188 56.188 56.190 -0.002 RESID 73 (H): CB 27.203 27.203 26.880 0.323 RESID 73 (H): H 7.586 7.586 7.512 0.074 RESID 74 (I): N 118.488 118.488 119.619 -1.131 RESID 74 (I): HA 3.878 3.878 4.024 -0.146 RESID 74 (I): C 175.446 175.446 175.812 -0.366 RESID 74 (I): CA 62.196 62.196 61.943 0.253 RESID 74 (I): CB 37.714 37.714 36.578 1.135 RESID 74 (I): H 8.404 8.404 7.827 0.577 RESID 75 (T): N 115.051 115.051 121.777 -6.726 RESID 75 (T): HA 4.981 4.981 4.766 0.215 RESID 75 (T): CA 59.156 59.156 59.550 -0.394 RESID 75 (T): CB 71.031 71.031 70.487 0.544 RESID 75 (T): H 7.299 7.299 8.133 -0.834 RESID 76 (P): HA 4.377 4.377 4.256 0.121 RESID 76 (P): CA 67.039 67.039 63.312 3.727 RESID 76 (P): CB 31.560 31.560 32.142 -0.582 RESID 77 (G): C 175.290 175.290 175.963 -0.673 RESID 77 (G): CA 46.132 46.132 47.656 -1.524 RESID 78 (T): N 108.623 108.623 113.538 -4.915 RESID 78 (T): HA 4.875 4.875 4.411 0.464 RESID 78 (T): C 175.811 175.811 175.681 0.130 RESID 78 (T): CA 61.607 61.607 63.073 -1.466 RESID 78 (T): CB 69.835 69.835 67.734 2.101 RESID 78 (T): H 7.625 7.625 8.002 -0.377 RESID 79 (A): N 125.564 125.564 125.788 -0.224 RESID 79 (A): HA 4.121 4.121 4.373 -0.252 RESID 79 (A): C 177.751 177.751 177.930 -0.179 RESID 79 (A): CA 56.441 56.441 53.939 2.502 RESID 79 (A): CB 20.440 20.440 18.096 2.344 RESID 79 (A): H 7.846 7.846 8.174 -0.328 RESID 80 (Y): N 117.955 117.955 114.980 2.975 RESID 80 (Y): HA 2.830 2.830 4.397 -1.567 RESID 80 (Y): C 176.599 176.599 176.250 0.349 RESID 80 (Y): CA 61.652 61.652 58.577 3.075 RESID 80 (Y): CB 37.164 37.164 36.526 0.638 RESID 80 (Y): H 8.873 8.873 7.623 1.250 RESID 81 (Q): N 117.800 117.800 118.143 -0.343 RESID 81 (Q): HA 3.835 3.835 3.807 0.028 RESID 81 (Q): C 179.282 179.282 177.532 1.750 RESID 81 (Q): CA 59.293 59.293 57.467 1.826 RESID 81 (Q): CB 28.164 28.164 29.463 -1.299 RESID 81 (Q): H 8.079 8.079 7.354 0.725 RESID 82 (S): N 115.757 115.757 117.428 -1.671 RESID 82 (S): HA 4.281 4.281 4.268 0.013 RESID 82 (S): C 174.492 174.492 176.244 -1.752 RESID 82 (S): CA 62.989 62.989 61.835 1.154 RESID 82 (S): CB 63.270 63.270 63.532 -0.263 RESID 82 (S): H 7.853 7.853 7.405 0.448 RESID 83 (F): N 122.569 122.569 122.244 0.325 RESID 83 (F): HA 3.929 3.929 4.287 -0.358 RESID 83 (F): C 175.544 175.544 176.558 -1.014 RESID 83 (F): CA 62.815 62.815 59.099 3.716 RESID 83 (F): CB 39.957 39.957 39.364 0.593 RESID 83 (F): H 8.462 8.462 8.767 -0.305 RESID 84 (E): N 117.917 117.917 119.919 -2.002 RESID 84 (E): HA 3.473 3.473 3.560 -0.087 RESID 84 (E): C 177.756 177.756 178.360 -0.604 RESID 84 (E): CA 59.323 59.323 60.173 -0.850 RESID 84 (E): CB 30.036 30.036 28.830 1.206 RESID 84 (E): H 8.582 8.582 8.565 0.017 RESID 85 (Q): N 116.900 116.900 117.218 -0.318 RESID 85 (Q): HA 3.862 3.862 3.917 -0.055 RESID 85 (Q): C 179.119 179.119 178.511 0.608 RESID 85 (Q): CA 59.109 59.109 58.465 0.644 RESID 85 (Q): CB 28.635 28.635 28.422 0.212 RESID 85 (Q): H 7.818 7.818 7.830 -0.012 RESID 86 (V): N 118.352 118.352 118.661 -0.309 RESID 86 (V): HA 3.218 3.218 3.544 -0.326 RESID 86 (V): C 177.648 177.648 177.377 0.271 RESID 86 (V): CA 66.665 66.665 65.450 1.215 RESID 86 (V): CB 31.716 31.716 31.297 0.419 RESID 86 (V): H 7.657 7.657 6.964 0.693 RESID 87 (V): N 116.931 116.931 118.850 -1.919 RESID 87 (V): HA 3.153 3.153 3.440 -0.287 RESID 87 (V): C 176.859 176.859 176.575 0.284 RESID 87 (V): CA 66.671 66.671 64.866 1.805 RESID 87 (V): CB 31.137 31.137 31.307 -0.170 RESID 87 (V): H 7.916 7.916 7.828 0.088 RESID 88 (N): N 116.208 116.208 116.825 -0.617 RESID 88 (N): HA 4.319 4.319 4.448 -0.129 RESID 88 (N): C 178.461 178.461 177.800 0.661 RESID 88 (N): CA 55.193 55.193 56.344 -1.151 RESID 88 (N): CB 37.556 37.556 38.818 -1.262 RESID 88 (N): H 8.230 8.230 8.101 0.129 RESID 89 (E): N 118.588 118.588 121.812 -3.224 RESID 89 (E): HA 4.026 4.026 3.961 0.065 RESID 89 (E): C 177.343 177.343 178.744 -1.401 RESID 89 (E): CA 58.465 58.465 58.879 -0.414 RESID 89 (E): CB 29.973 29.973 29.012 0.962 RESID 89 (E): H 7.160 7.160 7.682 -0.522 RESID 90 (L): N 123.828 123.828 119.873 3.955 RESID 90 (L): HA 3.659 3.659 3.916 -0.257 RESID 90 (L): C 175.771 175.771 177.933 -2.162 RESID 90 (L): CA 57.819 57.819 57.301 0.518 RESID 90 (L): CB 42.350 42.350 41.355 0.995 RESID 90 (L): H 8.101 8.101 8.436 -0.335 RESID 91 (F): N 108.652 108.652 118.064 -9.412 RESID 91 (F): HA 5.145 5.145 4.119 1.026 RESID 91 (F): C 177.362 177.362 176.790 0.572 RESID 91 (F): CA 56.742 56.742 60.403 -3.661 RESID 91 (F): CB 38.619 38.619 39.901 -1.282 RESID 91 (F): H 6.874 6.874 7.892 -1.018 RESID 92 (R): N 123.523 123.523 119.028 4.495 RESID 92 (R): HA 3.890 3.890 4.023 -0.133 RESID 92 (R): C 177.644 177.644 177.560 0.084 RESID 92 (R): CA 60.208 60.208 57.390 2.818 RESID 92 (R): CB 29.894 29.894 29.831 0.063 RESID 92 (R): H 7.316 7.316 7.583 -0.267 RESID 93 (D): N 113.434 113.434 118.732 -5.298 RESID 93 (D): HA 4.785 4.785 4.599 0.186 RESID 93 (D): C 175.715 175.715 175.591 0.124 RESID 93 (D): CA 52.755 52.755 53.788 -1.033 RESID 93 (D): CB 40.286 40.286 41.188 -0.902 RESID 93 (D): H 8.421 8.421 7.611 0.810 RESID 94 (G): N 107.775 107.775 107.172 0.603 RESID 94 (G): C 170.498 170.498 173.422 -2.924 RESID 94 (G): CA 44.900 44.900 44.505 0.395 RESID 94 (G): H 7.223 7.223 7.347 -0.124 RESID 95 (V): N 116.918 116.918 122.171 -5.253 RESID 95 (V): HA 3.629 3.629 3.576 0.053 RESID 95 (V): C 174.179 174.179 174.557 -0.378 RESID 95 (V): CA 61.713 61.713 62.687 -0.973 RESID 95 (V): CB 34.267 34.267 29.815 4.452 RESID 95 (V): H 7.787 7.787 7.861 -0.074 RESID 96 (N): N 115.062 115.062 122.455 -7.393 RESID 96 (N): HA 3.972 3.972 4.687 -0.715 RESID 96 (N): C 174.675 174.675 176.007 -1.332 RESID 96 (N): CA 52.336 52.336 51.104 1.232 RESID 96 (N): CB 39.769 39.769 40.387 -0.618 RESID 96 (N): H 6.260 6.260 7.678 -1.418 RESID 97 (W): N 118.322 118.322 119.963 -1.641 RESID 97 (W): HA 3.820 3.820 3.914 -0.094 RESID 97 (W): C 178.521 178.521 178.197 0.324 RESID 97 (W): CA 60.648 60.648 60.066 0.582 RESID 97 (W): CB 31.880 31.880 28.898 2.982 RESID 97 (W): H 8.209 8.209 8.321 -0.112 RESID 98 (G): N 107.029 107.029 106.076 0.953 RESID 98 (G): C 176.745 176.745 175.436 1.309 RESID 98 (G): CA 47.736 47.736 46.271 1.465 RESID 98 (G): H 8.659 8.659 8.351 0.308 RESID 99 (R): N 120.209 120.209 122.180 -1.971 RESID 99 (R): HA 3.772 3.772 3.982 -0.210 RESID 99 (R): C 177.862 177.862 178.287 -0.425 RESID 99 (R): CA 60.009 60.009 58.114 1.895 RESID 99 (R): CB 31.624 31.624 29.150 2.474 RESID 99 (R): H 8.456 8.456 8.596 -0.140 RESID 100 (I): N 120.631 120.631 119.804 0.827 RESID 100 (I): HA 3.957 3.957 3.914 0.043 RESID 100 (I): C 177.971 177.971 178.029 -0.058 RESID 100 (I): CA 67.558 67.558 65.194 2.364 RESID 100 (I): CB 37.609 37.609 37.897 -0.288 RESID 100 (I): H 7.877 7.877 7.596 0.281 RESID 101 (V): N 122.801 122.801 119.621 3.180 RESID 101 (V): HA 3.428 3.428 4.137 -0.709 RESID 101 (V): C 178.379 178.379 177.423 0.956 RESID 101 (V): CA 68.274 68.274 66.149 2.125 RESID 101 (V): CB 31.354 31.354 31.093 0.261 RESID 101 (V): H 8.473 8.473 7.534 0.939 RESID 102 (A): N 123.570 123.570 123.161 0.409 RESID 102 (A): HA 2.861 2.861 3.788 -0.927 RESID 102 (A): C 177.551 177.551 178.862 -1.311 RESID 102 (A): CA 55.180 55.180 54.457 0.723 RESID 102 (A): CB 19.385 19.385 16.934 2.451 RESID 102 (A): H 8.161 8.161 7.516 0.645 RESID 103 (F): N 119.592 119.592 119.278 0.314 RESID 103 (F): HA 3.928 3.928 4.075 -0.147 RESID 103 (F): C 176.397 176.397 176.476 -0.079 RESID 103 (F): CA 61.015 61.015 61.351 -0.336 RESID 103 (F): CB 39.026 39.026 38.932 0.094 RESID 103 (F): H 8.214 8.214 7.601 0.613 RESID 104 (F): N 119.761 119.761 116.597 3.164 RESID 104 (F): HA 3.392 3.392 4.016 -0.625 RESID 104 (F): C 177.642 177.642 176.960 0.682 RESID 104 (F): CA 63.021 63.021 61.033 1.988 RESID 104 (F): CB 37.279 37.279 38.398 -1.119 RESID 104 (F): H 8.273 8.273 7.386 0.887 RESID 105 (S): N 114.438 114.438 117.371 -2.933 RESID 105 (S): HA 4.451 4.451 3.910 0.541 RESID 105 (S): C 177.361 177.361 176.550 0.811 RESID 105 (S): CA 63.513 63.513 61.899 1.614 RESID 105 (S): CB 63.541 63.541 62.989 0.552 RESID 105 (S): H 8.561 8.561 8.161 0.400 RESID 106 (F): N 123.952 123.952 122.007 1.945 RESID 106 (F): HA 4.243 4.243 4.796 -0.553 RESID 106 (F): C 175.910 175.910 177.932 -2.022 RESID 106 (F): CA 60.766 60.766 60.475 0.291 RESID 106 (F): CB 39.252 39.252 39.368 -0.116 RESID 106 (F): H 9.080 9.080 8.942 0.138 RESID 107 (G): N 106.596 106.596 107.044 -0.448 RESID 107 (G): C 176.343 176.343 175.924 0.419 RESID 107 (G): CA 48.122 48.122 46.556 1.566 RESID 107 (G): H 8.066 8.066 7.944 0.122 RESID 108 (G): N 107.141 107.141 109.072 -1.931 RESID 108 (G): C 174.278 174.278 175.666 -1.388 RESID 108 (G): CA 47.982 47.982 46.488 1.494 RESID 108 (G): H 8.920 8.920 8.497 0.423 RESID 109 (A): N 124.542 124.542 124.700 -0.158 RESID 109 (A): HA 4.177 4.177 4.040 0.137 RESID 109 (A): C 180.616 180.616 179.022 1.594 RESID 109 (A): CA 55.013 55.013 54.589 0.424 RESID 109 (A): CB 18.530 18.530 18.538 -0.008 RESID 109 (A): H 8.203 8.203 7.837 0.366 RESID 110 (L): N 118.736 118.736 120.369 -1.633 RESID 110 (L): HA 3.827 3.827 4.318 -0.491 RESID 110 (L): C 179.522 179.522 178.574 0.948 RESID 110 (L): CA 57.497 57.497 57.850 -0.353 RESID 110 (L): CB 42.141 42.141 41.822 0.319 RESID 110 (L): H 8.374 8.374 7.846 0.528 RESID 111 (C): N 119.289 119.289 117.850 1.439 RESID 111 (C): HA 3.768 3.768 3.925 -0.157 RESID 111 (C): C 175.619 175.619 176.605 -0.986 RESID 111 (C): CA 64.636 64.636 63.882 0.754 RESID 111 (C): CB 26.766 26.766 27.301 -0.535 RESID 111 (C): H 8.229 8.229 7.725 0.504 RESID 112 (V): N 118.073 118.073 119.043 -0.970 RESID 112 (V): HA 3.404 3.404 3.584 -0.180 RESID 112 (V): C 177.553 177.553 178.255 -0.702 RESID 112 (V): CA 67.345 67.345 66.057 1.288 RESID 112 (V): CB 32.017 32.017 31.307 0.710 RESID 112 (V): H 7.997 7.997 7.453 0.544 RESID 113 (E): N 119.385 119.385 120.515 -1.130 RESID 113 (E): HA 4.131 4.131 3.845 0.286 RESID 113 (E): C 178.344 178.344 179.264 -0.920 RESID 113 (E): CA 59.523 59.523 59.848 -0.325 RESID 113 (E): CB 29.702 29.702 29.095 0.607 RESID 113 (E): H 8.224 8.224 8.596 -0.372 RESID 114 (S): N 113.849 113.849 114.554 -0.705 RESID 114 (S): HA 3.837 3.837 4.274 -0.437 RESID 114 (S): C 175.558 175.558 176.118 -0.560 RESID 114 (S): CA 63.694 63.694 61.813 1.881 RESID 114 (S): CB 62.035 62.035 63.114 -1.079 RESID 114 (S): H 7.843 7.843 7.919 -0.076 RESID 115 (V): N 121.112 121.112 122.547 -1.435 RESID 115 (V): HA 3.165 3.165 3.288 -0.123 RESID 115 (V): C 175.578 175.578 177.748 -2.170 RESID 115 (V): CA 66.823 66.823 66.212 0.611 RESID 115 (V): CB 31.518 31.518 31.134 0.384 RESID 115 (V): H 7.258 7.258 7.642 -0.384 RESID 116 (D): N 122.079 122.079 122.264 -0.185 RESID 116 (D): HA 4.394 4.394 4.336 0.058 RESID 116 (D): C 177.940 177.940 177.354 0.586 RESID 116 (D): CA 57.524 57.524 56.914 0.610 RESID 116 (D): CB 41.438 41.438 40.906 0.532 RESID 116 (D): H 8.130 8.130 8.508 -0.378 RESID 117 (K): N 115.679 115.679 118.004 -2.325 RESID 117 (K): HA 4.457 4.457 4.373 0.084 RESID 117 (K): C 175.154 175.154 175.494 -0.340 RESID 117 (K): CA 55.119 55.119 55.197 -0.078 RESID 117 (K): CB 31.742 31.742 31.466 0.276 RESID 117 (K): H 7.784 7.784 7.441 0.343 RESID 118 (E): N 113.466 113.466 115.259 -1.793 RESID 118 (E): HA 4.017 4.017 3.851 0.166 RESID 118 (E): C 176.099 176.099 175.848 0.251 RESID 118 (E): CA 58.048 58.048 57.428 0.620 RESID 118 (E): CB 26.576 26.576 27.103 -0.527 RESID 118 (E): H 7.853 7.853 7.945 -0.092 RESID 119 (M): N 119.276 119.276 115.923 3.353 RESID 119 (M): HA 4.835 4.835 4.616 0.219 RESID 119 (M): C 176.788 176.788 175.935 0.853 RESID 119 (M): CA 53.897 53.897 54.211 -0.314 RESID 119 (M): CB 33.223 33.223 32.664 0.559 RESID 119 (M): H 8.730 8.730 8.190 0.540 RESID 120 (Q): N 119.394 119.394 119.405 -0.011 RESID 120 (Q): HA 3.458 3.458 3.635 -0.177 RESID 120 (Q): C 177.221 177.221 177.420 -0.199 RESID 120 (Q): CA 60.119 60.119 58.422 1.697 RESID 120 (Q): CB 27.740 27.740 26.716 1.024 RESID 120 (Q): H 8.922 8.922 8.291 0.631 RESID 121 (V): N 118.291 118.291 114.334 3.957 RESID 121 (V): HA 4.065 4.065 3.754 0.311 RESID 121 (V): C 177.440 177.440 176.602 0.838 RESID 121 (V): CA 63.567 63.567 64.001 -0.435 RESID 121 (V): CB 31.508 31.508 31.355 0.153 RESID 121 (V): H 7.959 7.959 7.353 0.606 RESID 122 (L): N 116.050 116.050 119.512 -3.462 RESID 122 (L): HA 3.890 3.890 4.108 -0.218 RESID 122 (L): C 177.909 177.909 178.601 -0.692 RESID 122 (L): CA 55.921 55.921 56.418 -0.497 RESID 122 (L): CB 41.909 41.909 40.034 1.875 RESID 122 (L): H 8.003 8.003 7.976 0.027 RESID 123 (V): N 119.994 119.994 119.703 0.291 RESID 123 (V): HA 3.343 3.343 3.524 -0.181 RESID 123 (V): C 176.881 176.881 178.046 -1.165 RESID 123 (V): CA 68.195 68.195 66.984 1.211 RESID 123 (V): CB 31.126 31.126 30.620 0.506 RESID 123 (V): H 7.433 7.433 7.281 0.152 RESID 124 (S): N 110.534 110.534 112.047 -1.513 RESID 124 (S): HA 3.924 3.924 3.987 -0.063 RESID 124 (S): C 177.355 177.355 176.436 0.919 RESID 124 (S): CA 61.195 61.195 60.434 0.761 RESID 124 (S): CB 62.466 62.466 62.433 0.033 RESID 124 (S): H 8.579 8.579 7.819 0.760 RESID 125 (R): N 121.901 121.901 121.468 0.433 RESID 125 (R): HA 3.604 3.604 3.698 -0.094 RESID 125 (R): C 175.053 175.053 177.650 -2.597 RESID 125 (R): CA 58.541 58.541 58.425 0.116 RESID 125 (R): CB 29.283 29.283 29.803 -0.520 RESID 125 (R): H 6.537 6.537 7.007 -0.470 RESID 126 (I): N 118.185 118.185 119.784 -1.599 RESID 126 (I): HA 2.754 2.754 3.363 -0.609 RESID 126 (I): C 177.944 177.944 177.468 0.476 RESID 126 (I): CA 65.013 65.013 65.525 -0.512 RESID 126 (I): CB 38.037 38.037 37.524 0.513 RESID 126 (I): H 8.138 8.138 8.311 -0.173 RESID 127 (A): N 118.582 118.582 121.089 -2.507 RESID 127 (A): HA 3.847 3.847 4.009 -0.162 RESID 127 (A): C 179.165 179.165 179.141 0.024 RESID 127 (A): CA 55.139 55.139 55.007 0.132 RESID 127 (A): CB 18.756 18.756 18.163 0.594 RESID 127 (A): H 7.372 7.372 7.583 -0.211 RESID 128 (A): N 120.589 120.589 122.512 -1.923 RESID 128 (A): HA 4.181 4.181 4.005 0.176 RESID 128 (A): C 180.820 180.820 179.555 1.265 RESID 128 (A): CA 55.222 55.222 55.212 0.011 RESID 128 (A): CB 17.855 17.855 18.178 -0.323 RESID 128 (A): H 7.119 7.119 7.229 -0.110 RESID 129 (W): N 121.711 121.711 118.417 3.294 RESID 129 (W): HA 4.743 4.743 4.449 0.294 RESID 129 (W): C 181.445 181.445 179.390 2.055 RESID 129 (W): CA 57.997 57.997 59.868 -1.871 RESID 129 (W): CB 28.592 28.592 28.698 -0.106 RESID 129 (W): H 8.934 8.934 7.824 1.110 RESID 130 (M): N 117.930 117.930 118.526 -0.596 RESID 130 (M): HA 4.382 4.382 4.440 -0.058 RESID 130 (M): C 177.758 177.758 178.876 -1.118 RESID 130 (M): CA 60.286 60.286 59.884 0.402 RESID 130 (M): CB 35.403 35.403 32.192 3.211 RESID 130 (M): H 9.051 9.051 8.835 0.216 RESID 131 (A): N 121.765 121.765 121.360 0.405 RESID 131 (A): HA 4.042 4.042 4.265 -0.223 RESID 131 (A): C 179.025 179.025 179.848 -0.823 RESID 131 (A): CA 56.362 56.362 55.323 1.039 RESID 131 (A): CB 17.704 17.704 18.332 -0.628 RESID 131 (A): H 8.563 8.563 8.494 0.069 RESID 132 (T): N 115.132 115.132 117.324 -2.192 RESID 132 (T): HA 4.081 4.081 4.015 0.066 RESID 132 (T): C 176.164 176.164 176.752 -0.588 RESID 132 (T): CA 67.292 67.292 67.691 -0.398 RESID 132 (T): CB 69.246 69.246 68.993 0.253 RESID 132 (T): H 8.756 8.756 8.111 0.645 RESID 133 (Y): N 122.937 122.937 122.298 0.639 RESID 133 (Y): HA 4.181 4.181 4.301 -0.120 RESID 133 (Y): C 179.166 179.166 178.465 0.701 RESID 133 (Y): CA 63.809 63.809 62.107 1.702 RESID 133 (Y): CB 39.222 39.222 38.103 1.119 RESID 133 (Y): H 8.286 8.286 8.748 -0.462 RESID 134 (L): N 119.448 119.448 120.570 -1.122 RESID 134 (L): HA 3.861 3.861 3.748 0.113 RESID 134 (L): C 177.704 177.704 178.715 -1.011 RESID 134 (L): CA 59.294 59.294 58.337 0.957 RESID 134 (L): CB 42.794 42.794 42.012 0.782 RESID 134 (L): H 8.719 8.719 8.857 -0.138 RESID 135 (N): N 116.570 116.570 116.708 -0.138 RESID 135 (N): HA 4.351 4.351 4.487 -0.136 RESID 135 (N): C 176.527 176.527 177.336 -0.809 RESID 135 (N): CA 56.669 56.669 56.620 0.049 RESID 135 (N): CB 39.248 39.248 38.564 0.684 RESID 135 (N): H 8.496 8.496 8.544 -0.048 RESID 136 (D): N 115.542 115.542 117.346 -1.804 RESID 136 (D): HA 4.359 4.359 4.628 -0.269 RESID 136 (D): C 177.386 177.386 177.616 -0.230 RESID 136 (D): CA 56.382 56.382 56.359 0.023 RESID 136 (D): CB 40.841 40.841 42.010 -1.169 RESID 136 (D): H 8.573 8.573 8.339 0.234 RESID 137 (H): N 113.432 113.432 117.299 -3.867 RESID 137 (H): HA 4.582 4.582 4.542 0.040 RESID 137 (H): C 175.878 175.878 177.139 -1.261 RESID 137 (H): CA 56.628 56.628 58.590 -1.962 RESID 137 (H): CB 30.913 30.913 31.627 -0.714 RESID 137 (H): H 7.957 7.957 8.123 -0.166 RESID 138 (L): N 117.772 117.772 120.320 -2.548 RESID 138 (L): HA 4.454 4.454 4.433 0.021 RESID 138 (L): C 177.099 177.099 178.515 -1.416 RESID 138 (L): CA 55.938 55.938 55.719 0.219 RESID 138 (L): CB 43.158 43.158 42.029 1.129 RESID 138 (L): H 7.235 7.235 8.009 -0.774 RESID 139 (E): N 121.781 121.781 120.443 1.338 RESID 139 (E): HA 4.278 4.278 3.924 0.354 RESID 139 (E): CA 60.970 60.970 62.085 -1.115 RESID 139 (E): CB 27.733 27.733 28.152 -0.419 RESID 139 (E): H 8.691 8.691 8.901 -0.210 RESID 140 (P): HA 4.213 4.213 4.223 -0.010 RESID 140 (P): C 179.202 179.202 178.814 0.388 RESID 140 (P): CA 66.515 66.515 65.846 0.670 RESID 140 (P): CB 30.826 30.826 31.159 -0.333 RESID 141 (W): N 117.988 117.988 120.074 -2.086 RESID 141 (W): HA 3.845 3.845 4.293 -0.448 RESID 141 (W): C 179.330 179.330 178.553 0.777 RESID 141 (W): CA 62.305 62.305 60.027 2.278 RESID 141 (W): CB 28.901 28.901 29.309 -0.408 RESID 141 (W): H 7.126 7.126 7.469 -0.343 RESID 142 (I): N 122.780 122.780 119.004 3.776 RESID 142 (I): HA 2.866 2.866 3.535 -0.669 RESID 142 (I): C 179.071 179.071 178.561 0.510 RESID 142 (I): CA 66.268 66.268 65.514 0.754 RESID 142 (I): CB 38.412 38.412 37.422 0.990 RESID 142 (I): H 8.451 8.451 8.637 -0.186 RESID 143 (Q): N 116.654 116.654 116.570 0.084 RESID 143 (Q): HA 3.921 3.921 4.152 -0.231 RESID 143 (Q): C 179.269 179.269 179.192 0.077 RESID 143 (Q): CA 58.567 58.567 58.469 0.098 RESID 143 (Q): CB 28.166 28.166 27.676 0.490 RESID 143 (Q): H 8.579 8.579 8.287 0.292 RESID 144 (E): N 119.086 119.086 119.142 -0.056 RESID 144 (E): HA 4.118 4.118 4.097 0.021 RESID 144 (E): C 176.687 176.687 177.183 -0.496 RESID 144 (E): CA 57.752 57.752 58.374 -0.622 RESID 144 (E): CB 30.029 30.029 28.805 1.224 RESID 144 (E): H 7.515 7.515 7.768 -0.253 RESID 145 (N): N 117.324 117.324 115.204 2.120 RESID 145 (N): HA 4.480 4.480 4.926 -0.446 RESID 145 (N): C 173.814 173.814 175.193 -1.379 RESID 145 (N): CA 53.672 53.672 53.283 0.389 RESID 145 (N): CB 38.365 38.365 39.832 -1.467 RESID 145 (N): H 7.157 7.157 7.909 -0.752 RESID 146 (G): N 105.257 105.257 107.189 -1.932 RESID 146 (G): C 176.096 176.096 174.344 1.752 RESID 146 (G): CA 45.781 45.781 44.986 0.795 RESID 146 (G): H 7.477 7.477 7.982 -0.505 RESID 147 (G): N 108.817 108.817 107.970 0.847 RESID 147 (G): C 173.415 173.415 174.709 -1.294 RESID 147 (G): CA 44.737 44.737 44.514 0.223 RESID 147 (G): H 8.591 8.591 7.844 0.747 RESID 148 (W): N 118.448 118.448 122.513 -4.065 RESID 148 (W): HA 4.475 4.475 3.876 0.599 RESID 148 (W): C 178.505 178.505 177.842 0.663 RESID 148 (W): CA 60.582 60.582 60.352 0.230 RESID 148 (W): CB 29.869 29.869 29.446 0.423 RESID 148 (W): H 8.760 8.760 8.869 -0.109 RESID 149 (D): N 118.019 118.019 117.152 0.867 RESID 149 (D): HA 4.447 4.447 4.412 0.035 RESID 149 (D): C 179.704 179.704 178.633 1.071 RESID 149 (D): CA 57.923 57.923 58.038 -0.116 RESID 149 (D): CB 40.560 40.560 40.203 0.357 RESID 149 (D): H 8.884 8.884 8.743 0.141 RESID 150 (T): N 117.895 117.895 116.463 1.432 RESID 150 (T): HA 4.013 4.013 4.140 -0.127 RESID 150 (T): C 174.999 174.999 176.806 -1.807 RESID 150 (T): CA 66.716 66.716 66.436 0.280 RESID 150 (T): CB 68.405 68.405 68.800 -0.395 RESID 150 (T): H 7.629 7.629 7.935 -0.306 RESID 151 (F): N 122.344 122.344 118.877 3.467 RESID 151 (F): HA 3.122 3.122 4.347 -1.225 RESID 151 (F): C 176.998 176.998 177.942 -0.944 RESID 151 (F): CA 62.525 62.525 61.126 1.399 RESID 151 (F): CB 38.307 38.307 37.965 0.342 RESID 151 (F): H 6.603 6.603 8.317 -1.714 RESID 152 (V): N 118.294 118.294 117.468 0.826 RESID 152 (V): HA 3.101 3.101 4.002 -0.901 RESID 152 (V): C 178.490 178.490 177.536 0.954 RESID 152 (V): CA 67.028 67.028 65.516 1.512 RESID 152 (V): CB 31.872 31.872 32.066 -0.194 RESID 152 (V): H 8.111 8.111 7.651 0.460 RESID 153 (E): N 121.030 121.030 120.374 0.656 RESID 153 (E): HA 3.919 3.919 4.088 -0.169 RESID 153 (E): C 178.373 178.373 178.202 0.171 RESID 153 (E): CA 59.578 59.578 59.036 0.542 RESID 153 (E): CB 29.661 29.661 29.553 0.108 RESID 153 (E): H 7.620 7.620 8.236 -0.616 RESID 154 (L): N 116.604 116.604 118.380 -1.776 RESID 154 (L): HA 4.047 4.047 4.118 -0.071 RESID 154 (L): C 178.629 178.629 178.242 0.387 RESID 154 (L): CA 56.711 56.711 57.135 -0.424 RESID 154 (L): CB 44.812 44.812 42.430 2.382 RESID 154 (L): H 7.638 7.638 7.783 -0.145 RESID 155 (Y): N 114.594 114.594 118.056 -3.462 RESID 155 (Y): HA 4.191 4.191 4.553 -0.362 RESID 155 (Y): C 176.318 176.318 177.131 -0.813 RESID 155 (Y): CA 59.639 59.639 58.604 1.035 RESID 155 (Y): CB 39.265 39.265 41.454 -2.189 RESID 155 (Y): H 8.410 8.410 8.196 0.214 RESID 156 (G): N 109.181 109.181 110.070 -0.889 RESID 156 (G): C 173.651 173.651 173.309 0.342 RESID 156 (G): CA 45.568 45.568 45.588 -0.020 RESID 156 (G): H 8.291 8.291 7.731 0.560 RESID 157 (N): N 118.723 118.723 119.713 -0.990 RESID 157 (N): HA 4.643 4.643 4.694 -0.051 RESID 157 (N): C 175.375 175.375 174.856 0.519 RESID 157 (N): CA 53.565 53.565 52.101 1.464 RESID 157 (N): CB 38.873 38.873 39.148 -0.275 RESID 157 (N): H 8.696 8.696 8.532 0.164 RESID 158 (N): N 119.472 119.472 125.841 -6.369 RESID 158 (N): HA 4.646 4.646 4.465 0.181 RESID 158 (N): C 178.083 178.083 176.330 1.753 RESID 158 (N): CA 53.748 53.748 56.329 -2.581 RESID 158 (N): CB 39.095 39.095 38.215 0.881 RESID 158 (N): H 8.624 8.624 8.830 -0.206 RESID 159 (A): N 123.431 123.431 122.258 1.173 RESID 159 (A): HA 4.169 4.169 4.105 0.064 RESID 159 (A): C 175.014 175.014 178.391 -3.377 RESID 159 (A): CA 53.813 53.813 54.585 -0.772 RESID 159 (A): CB 19.155 19.155 18.191 0.964 RESID 159 (A): H 8.122 8.122 8.245 -0.123 RESID 160 (A): N 121.756 121.756 119.360 2.396 RESID 160 (A): HA 4.244 4.244 4.251 -0.007 RESID 160 (A): C 177.689 177.689 179.171 -1.482 RESID 160 (A): CA 53.292 53.292 53.795 -0.503 RESID 160 (A): CB 18.921 18.921 19.198 -0.277 RESID 160 (A): H 8.267 8.267 7.948 0.319 RESID 161 (A): N 122.470 122.470 122.155 0.315 RESID 161 (A): HA 4.182 4.182 3.903 0.279 RESID 161 (A): C 178.467 178.467 179.614 -1.147 RESID 161 (A): CA 53.662 53.662 55.244 -1.582 RESID 161 (A): CB 19.216 19.216 18.312 0.904 RESID 161 (A): H 8.016 8.016 8.100 -0.084 RESID 162 (E): N 118.796 118.796 116.554 2.242 RESID 162 (E): HA 4.175 4.175 3.962 0.213 RESID 162 (E): C 177.015 177.015 178.789 -1.774 RESID 162 (E): CA 57.700 57.700 58.854 -1.154 RESID 162 (E): CB 29.955 29.955 29.012 0.943 RESID 162 (E): H 8.317 8.317 8.415 -0.098 RESID 163 (S): N 115.527 115.527 116.802 -1.275 RESID 163 (S): HA 4.379 4.379 4.213 0.166 RESID 163 (S): C 174.861 174.861 176.555 -1.694 RESID 163 (S): CA 59.413 59.413 60.993 -1.580 RESID 163 (S): CB 63.569 63.569 62.921 0.648 RESID 163 (S): H 8.153 8.153 7.867 0.286 RESID 164 (R): N 122.191 122.191 118.805 3.386 RESID 164 (R): HA 4.324 4.324 4.312 0.012 RESID 164 (R): CA 56.755 56.755 56.828 -0.073 RESID 164 (R): CB 30.636 30.636 29.963 0.673 RESID 164 (R): H 8.052 8.052 7.803 0.249 RESID 165 (K): N 121.375 121.375 120.071 1.304 RESID 165 (K): HA 4.254 4.254 4.484 -0.230 RESID 165 (K): CA 57.334 57.334 58.012 -0.678 RESID 165 (K): CB 32.996 32.996 32.512 0.484 RESID 165 (K): H 8.153 8.153 7.633 0.520 RESID 166 (G): N 109.574 109.574 106.545 3.029 RESID 166 (G): C 176.210 176.210 176.562 -0.352 RESID 166 (G): CA 45.768 45.768 46.809 -1.041 RESID 166 (G): H 8.467 8.467 8.085 0.382 RESID 167 (Q): N 119.816 119.816 119.310 0.506 RESID 167 (Q): HA 4.315 4.315 4.122 0.193 RESID 167 (Q): CA 56.242 56.242 58.256 -2.014 RESID 167 (Q): CB 29.532 29.532 28.232 1.300 RESID 167 (Q): H 8.156 8.156 8.312 -0.156 RESID 168 (E): N 121.814 121.814 118.592 3.222 RESID 168 (E): HA 4.221 4.221 4.200 0.021 RESID 168 (E): CA 57.379 57.379 57.311 0.068 RESID 168 (E): CB 30.090 30.090 28.856 1.234 RESID 168 (E): H 8.551 8.551 7.528 1.023 RESID 169 (R): N 121.365 121.365 119.879 1.486 RESID 169 (R): HA 4.424 4.424 4.166 0.258 RESID 169 (R): CA 56.261 56.261 58.011 -1.750 RESID 169 (R): CB 30.948 30.948 30.049 0.899 RESID 169 (R): H 8.300 8.300 7.525 0.775 RESID 170 (L): N 123.133 123.133 118.209 4.924 RESID 170 (L): HA 4.305 4.305 4.351 -0.046 RESID 170 (L): CA 55.390 55.390 55.703 -0.313 RESID 170 (L): CB 42.448 42.448 41.361 1.087 RESID 170 (L): H 8.194 8.194 7.548 0.646 N HA C CA CB H RESID 4 (S): 2.523 0.027 0.442 -1.273 0.932 0.056 RESID 5 (N): 1.850 -0.417 -1.037 0.664 0.300 0.772 RESID 6 (R): -0.483 -0.200 -0.508 0.664 ----- 0.184 RESID 7 (E): -1.407 -0.033 0.446 -0.244 0.635 0.338 RESID 8 (L): 1.182 0.118 -0.963 0.746 2.040 0.256 RESID 9 (V): -1.014 -0.323 1.860 0.847 0.865 0.177 RESID 10 (V): -3.006 -0.126 0.958 0.393 0.975 -0.051 RESID 11 (D): 2.252 -0.079 -1.042 1.909 2.686 -0.240 RESID 12 (F): 0.481 -0.266 0.889 2.076 0.727 0.797 RESID 13 (L): -3.024 0.001 0.382 -0.360 0.212 0.282 RESID 14 (S): -0.383 -0.063 0.675 1.683 -0.259 0.149 RESID 15 (Y): 4.734 0.141 1.872 0.414 -0.182 0.605 RESID 16 (K): 2.007 -0.284 1.431 0.040 -2.593 0.685 RESID 17 (L): -2.221 -0.031 -1.557 0.656 0.039 0.364 RESID 18 (S): 2.947 0.566 2.209 0.141 -0.270 0.599 RESID 19 (Q): 5.740 -0.170 0.261 1.211 0.344 -0.207 RESID 20 (K): -0.440 -0.083 -1.747 -1.573 -0.888 -0.304 RESID 21 (G): -0.620 ----- 0.050 0.430 ----- -0.158 RESID 22 (Y): 1.019 0.302 0.727 -1.664 -1.115 -0.589 RESID 23 (S): 1.669 0.174 0.269 0.893 -0.058 0.479 RESID 24 (W): 0.349 -0.301 -0.478 0.213 1.163 -0.050 RESID 25 (S): -3.721 0.038 -0.140 0.468 0.440 -0.108 RESID 26 (Q): 1.672 -0.069 -0.142 -0.402 0.471 -0.668 RESID 27 (F): 1.522 -0.013 -0.517 -0.705 0.093 -0.240 RESID 28 (S): -0.673 -0.121 0.086 -0.421 -0.158 -0.061 RESID 29 (D): 4.270 -0.200 -1.481 -1.081 -0.771 0.402 RESID 30 (V): -0.765 0.343 -0.595 -3.602 1.682 0.402 RESID 31 (E): 7.599 -0.291 -0.881 -0.023 1.459 0.149 RESID 32 (E): 2.127 0.053 -0.911 -2.026 0.710 0.347 RESID 33 (N): 4.351 -0.145 -0.629 -1.140 -1.073 0.790 RESID 34 (R): 0.845 -0.182 1.653 0.711 -0.568 0.725 RESID 35 (T): 2.410 -0.349 0.684 1.241 0.796 0.065 RESID 36 (E): -3.035 -0.113 0.057 -0.106 -0.231 -0.482 RESID 37 (A): 1.847 -0.077 ----- -0.033 -0.361 0.244 RESID 38 (P): ----- 0.019 0.416 0.863 -0.122 ----- RESID 39 (E): 4.329 0.163 1.125 -0.379 0.993 -0.001 RESID 40 (G): 3.672 ----- 0.577 1.022 ----- 0.853 RESID 41 (T): -1.993 0.170 0.007 -1.560 0.573 0.426 RESID 42 (E): 4.073 -0.018 -0.021 -0.286 0.013 0.020 RESID 43 (S): -0.061 0.517 -0.054 -1.605 1.090 -0.171 RESID 44 (E): -1.457 0.072 0.129 -0.276 0.371 0.032 RESID 45 (A): -0.740 0.053 0.577 0.295 0.560 0.384 RESID 46 (V): -0.349 -0.115 -1.201 0.022 0.890 0.224 RESID 47 (K): -0.322 0.043 -0.009 0.448 0.856 -1.051 RESID 48 (Q): -2.228 -0.280 -1.032 0.855 0.068 0.172 RESID 49 (A): -2.453 -0.152 -0.010 0.367 0.044 -0.059 RESID 50 (L): 1.203 -0.058 0.037 0.122 0.992 0.248 RESID 51 (R): 1.024 -0.177 0.616 1.898 1.578 0.470 RESID 52 (E): -3.776 -0.185 1.189 0.864 0.194 0.406 RESID 53 (A): 1.598 0.633 1.431 0.623 0.709 0.014 RESID 54 (G): 0.779 ----- 0.408 -0.187 ----- 0.549 RESID 55 (D): 2.473 -0.082 0.467 0.438 -1.226 0.651 RESID 56 (E): 3.383 -0.016 0.187 0.931 -0.083 0.450 RESID 57 (F): 1.031 -0.422 -0.110 1.633 0.621 0.575 RESID 58 (E): -1.192 -0.260 -1.200 0.379 0.254 -0.066 RESID 59 (L): 2.412 0.169 0.852 0.258 0.778 0.645 RESID 60 (R): -1.197 -0.218 ----- -0.037 0.334 -0.069 RESID 64 (A): -0.364 0.136 ----- -0.165 0.604 0.072 RESID 65 (F): -4.331 ----- -0.695 ----- 0.145 0.056 RESID 66 (S): 2.252 0.545 -1.070 -0.882 0.532 -0.548 RESID 67 (D): 1.626 0.160 -1.214 -1.895 -0.193 0.750 RESID 68 (L): 2.000 -0.066 1.010 0.670 1.615 0.469 RESID 69 (T): -1.681 -0.255 1.307 0.920 0.238 1.339 RESID 70 (S): 1.578 0.176 2.803 0.826 -0.254 0.125 RESID 71 (Q): -0.254 0.108 -1.285 -0.073 ----- 0.500 RESID 72 (L): -0.865 0.112 ----- -1.944 -0.334 -0.739 RESID 73 (H): 5.810 0.068 0.351 -0.002 0.323 0.074 RESID 74 (I): -1.131 -0.146 -0.366 0.253 1.135 0.577 RESID 75 (T): -6.726 0.215 ----- -0.394 0.544 -0.834 RESID 76 (P): ----- 0.121 ----- 3.727 -0.582 ----- RESID 77 (G): ----- ----- -0.673 -1.524 ----- ----- RESID 78 (T): -4.915 0.464 0.130 -1.466 2.101 -0.377 RESID 79 (A): -0.224 -0.252 -0.179 2.502 2.344 -0.328 RESID 80 (Y): 2.975 -1.567 0.349 3.075 0.638 1.250 RESID 81 (Q): -0.343 0.028 1.750 1.826 -1.299 0.725 RESID 82 (S): -1.671 0.013 -1.752 1.154 -0.263 0.448 RESID 83 (F): 0.325 -0.358 -1.014 3.716 0.593 -0.305 RESID 84 (E): -2.002 -0.087 -0.604 -0.850 1.206 0.017 RESID 85 (Q): -0.318 -0.055 0.608 0.644 0.212 -0.012 RESID 86 (V): -0.309 -0.326 0.271 1.215 0.419 0.693 RESID 87 (V): -1.919 -0.287 0.284 1.805 -0.170 0.088 RESID 88 (N): -0.617 -0.129 0.661 -1.151 -1.262 0.129 RESID 89 (E): -3.224 0.065 -1.401 -0.414 0.962 -0.522 RESID 90 (L): 3.955 -0.257 -2.162 0.518 0.995 -0.335 RESID 91 (F): -9.412 1.026 0.572 -3.661 -1.282 -1.018 RESID 92 (R): 4.495 -0.133 0.084 2.818 0.063 -0.267 RESID 93 (D): -5.298 0.186 0.124 -1.033 -0.902 0.810 RESID 94 (G): 0.603 ----- -2.924 0.395 ----- -0.124 RESID 95 (V): -5.253 0.053 -0.378 -0.973 4.452 -0.074 RESID 96 (N): -7.393 -0.715 -1.332 1.232 -0.618 -1.418 RESID 97 (W): -1.641 -0.094 0.324 0.582 2.982 -0.112 RESID 98 (G): 0.953 ----- 1.309 1.465 ----- 0.308 RESID 99 (R): -1.971 -0.210 -0.425 1.895 2.474 -0.140 RESID 100 (I): 0.827 0.043 -0.058 2.364 -0.288 0.281 RESID 101 (V): 3.180 -0.709 0.956 2.125 0.261 0.939 RESID 102 (A): 0.409 -0.927 -1.311 0.723 2.451 0.645 RESID 103 (F): 0.314 -0.147 -0.079 -0.336 0.094 0.613 RESID 104 (F): 3.164 -0.625 0.682 1.988 -1.119 0.887 RESID 105 (S): -2.933 0.541 0.811 1.614 0.552 0.400 RESID 106 (F): 1.945 -0.553 -2.022 0.291 -0.116 0.138 RESID 107 (G): -0.448 ----- 0.419 1.566 ----- 0.122 RESID 108 (G): -1.931 ----- -1.388 1.494 ----- 0.423 RESID 109 (A): -0.158 0.137 1.594 0.424 -0.008 0.366 RESID 110 (L): -1.633 -0.491 0.948 -0.353 0.319 0.528 RESID 111 (C): 1.439 -0.157 -0.986 0.754 -0.535 0.504 RESID 112 (V): -0.970 -0.180 -0.702 1.288 0.710 0.544 RESID 113 (E): -1.130 0.286 -0.920 -0.325 0.607 -0.372 RESID 114 (S): -0.705 -0.437 -0.560 1.881 -1.079 -0.076 RESID 115 (V): -1.435 -0.123 -2.170 0.611 0.384 -0.384 RESID 116 (D): -0.185 0.058 0.586 0.610 0.532 -0.378 RESID 117 (K): -2.325 0.084 -0.340 -0.078 0.276 0.343 RESID 118 (E): -1.793 0.166 0.251 0.620 -0.527 -0.092 RESID 119 (M): 3.353 0.219 0.853 -0.314 0.559 0.540 RESID 120 (Q): -0.011 -0.177 -0.199 1.697 1.024 0.631 RESID 121 (V): 3.957 0.311 0.838 -0.435 0.153 0.606 RESID 122 (L): -3.462 -0.218 -0.692 -0.497 1.875 0.027 RESID 123 (V): 0.291 -0.181 -1.165 1.211 0.506 0.152 RESID 124 (S): -1.513 -0.063 0.919 0.761 0.033 0.760 RESID 125 (R): 0.433 -0.094 -2.597 0.116 -0.520 -0.470 RESID 126 (I): -1.599 -0.609 0.476 -0.512 0.513 -0.173 RESID 127 (A): -2.507 -0.162 0.024 0.132 0.594 -0.211 RESID 128 (A): -1.923 0.176 1.265 0.011 -0.323 -0.110 RESID 129 (W): 3.294 0.294 2.055 -1.871 -0.106 1.110 RESID 130 (M): -0.596 -0.058 -1.118 0.402 3.211 0.216 RESID 131 (A): 0.405 -0.223 -0.823 1.039 -0.628 0.069 RESID 132 (T): -2.192 0.066 -0.588 -0.398 0.253 0.645 RESID 133 (Y): 0.639 -0.120 0.701 1.702 1.119 -0.462 RESID 134 (L): -1.122 0.113 -1.011 0.957 0.782 -0.138 RESID 135 (N): -0.138 -0.136 -0.809 0.049 0.684 -0.048 RESID 136 (D): -1.804 -0.269 -0.230 0.023 -1.169 0.234 RESID 137 (H): -3.867 0.040 -1.261 -1.962 -0.714 -0.166 RESID 138 (L): -2.548 0.021 -1.416 0.219 1.129 -0.774 RESID 139 (E): 1.338 0.354 ----- -1.115 -0.419 -0.210 RESID 140 (P): ----- -0.010 0.388 0.670 -0.333 ----- RESID 141 (W): -2.086 -0.448 0.777 2.278 -0.408 -0.343 RESID 142 (I): 3.776 -0.669 0.510 0.754 0.990 -0.186 RESID 143 (Q): 0.084 -0.231 0.077 0.098 0.490 0.292 RESID 144 (E): -0.056 0.021 -0.496 -0.622 1.224 -0.253 RESID 145 (N): 2.120 -0.446 -1.379 0.389 -1.467 -0.752 RESID 146 (G): -1.932 ----- 1.752 0.795 ----- -0.505 RESID 147 (G): 0.847 ----- -1.294 0.223 ----- 0.747 RESID 148 (W): -4.065 0.599 0.663 0.230 0.423 -0.109 RESID 149 (D): 0.867 0.035 1.071 -0.116 0.357 0.141 RESID 150 (T): 1.432 -0.127 -1.807 0.280 -0.395 -0.306 RESID 151 (F): 3.467 -1.225 -0.944 1.399 0.342 -1.714 RESID 152 (V): 0.826 -0.901 0.954 1.512 -0.194 0.460 RESID 153 (E): 0.656 -0.169 0.171 0.542 0.108 -0.616 RESID 154 (L): -1.776 -0.071 0.387 -0.424 2.382 -0.145 RESID 155 (Y): -3.462 -0.362 -0.813 1.035 -2.189 0.214 RESID 156 (G): -0.889 ----- 0.342 -0.020 ----- 0.560 RESID 157 (N): -0.990 -0.051 0.519 1.464 -0.275 0.164 RESID 158 (N): -6.369 0.181 1.753 -2.581 0.881 -0.206 RESID 159 (A): 1.173 0.064 -3.377 -0.772 0.964 -0.123 RESID 160 (A): 2.396 -0.007 -1.482 -0.503 -0.277 0.319 RESID 161 (A): 0.315 0.279 -1.147 -1.582 0.904 -0.084 RESID 162 (E): 2.242 0.213 -1.774 -1.154 0.943 -0.098 RESID 163 (S): -1.275 0.166 -1.694 -1.580 0.648 0.286 RESID 164 (R): 3.386 0.012 ----- -0.073 0.673 0.249 RESID 165 (K): 1.304 -0.230 ----- -0.678 0.484 0.520 RESID 166 (G): 3.029 ----- -0.352 -1.041 ----- 0.382 RESID 167 (Q): 0.506 0.193 ----- -2.014 1.300 -0.156 RESID 168 (E): 3.222 0.021 ----- 0.068 1.234 1.023 RESID 169 (R): 1.486 0.258 ----- -1.750 0.899 0.775 RESID 170 (L): 4.924 -0.046 ----- -0.313 1.087 0.646 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 160 Average Difference: -0.055 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 176 Average Difference: 0.028 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 152 Average Difference: 0.106 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.246 ppm Count: 164 Average Difference: -0.216 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 151 Average Difference: -0.384 +/- 0.983 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 160 Average Difference: -0.128 +/- 0.487 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.170 0.205 RESID 3 (Q): C 176.529 176.529 177.350 -0.821 RESID 3 (Q): CA 56.755 56.755 57.962 -1.207 RESID 3 (Q): CB 29.317 29.317 27.703 1.614 RESID 4 (S): N 116.817 116.817 115.315 1.502 RESID 4 (S): HA 4.446 4.446 4.207 0.239 RESID 4 (S): C 176.098 176.098 175.091 1.007 RESID 4 (S): CA 59.147 59.147 59.775 -0.628 RESID 4 (S): CB 63.459 63.459 63.139 0.320 RESID 4 (S): H 8.641 8.641 7.608 1.033 RESID 5 (N): N 122.817 122.817 120.047 2.770 RESID 5 (N): HA 4.036 4.036 4.276 -0.240 RESID 5 (N): C 176.367 176.367 176.693 -0.326 RESID 5 (N): CA 56.222 56.222 55.323 0.899 RESID 5 (N): CB 38.469 38.469 38.115 0.353 RESID 5 (N): H 8.589 8.589 8.143 0.446 RESID 6 (R): N 120.088 120.088 120.498 -0.410 RESID 6 (R): HA 3.920 3.920 3.954 -0.034 RESID 6 (R): C 177.286 177.286 177.605 -0.319 RESID 6 (R): CA 59.911 59.911 58.782 1.129 RESID 6 (R): H 8.230 8.230 7.522 0.708 RESID 7 (E): N 117.907 117.907 119.771 -1.864 RESID 7 (E): HA 3.882 3.882 3.848 0.034 RESID 7 (E): C 179.300 179.300 178.687 0.613 RESID 7 (E): CA 59.466 59.466 59.317 0.149 RESID 7 (E): CB 29.693 29.693 29.101 0.592 RESID 7 (E): H 7.975 7.975 7.550 0.425 RESID 8 (L): N 119.766 119.766 118.030 1.736 RESID 8 (L): HA 3.856 3.856 3.741 0.115 RESID 8 (L): C 178.375 178.375 178.490 -0.115 RESID 8 (L): CA 58.251 58.251 57.452 0.799 RESID 8 (L): CB 42.104 42.104 40.297 1.806 RESID 8 (L): H 7.749 7.749 7.288 0.461 RESID 9 (V): N 117.742 117.742 116.871 0.871 RESID 9 (V): HA 3.665 3.665 3.261 0.404 RESID 9 (V): C 179.838 179.838 177.503 2.335 RESID 9 (V): CA 67.818 67.818 65.746 2.072 RESID 9 (V): CB 32.498 32.498 31.534 0.964 RESID 9 (V): H 7.716 7.716 6.748 0.968 RESID 10 (V): N 117.760 117.760 120.915 -3.155 RESID 10 (V): HA 2.815 2.815 2.945 -0.130 RESID 10 (V): C 178.668 178.668 177.750 0.918 RESID 10 (V): CA 67.110 67.110 67.349 -0.239 RESID 10 (V): CB 31.467 31.467 31.129 0.338 RESID 10 (V): H 8.426 8.426 8.309 0.117 RESID 11 (D): N 121.135 121.135 119.060 2.075 RESID 11 (D): HA 4.064 4.064 4.094 -0.030 RESID 11 (D): C 177.488 177.488 177.984 -0.496 RESID 11 (D): CA 58.996 58.996 57.303 1.692 RESID 11 (D): CB 43.390 43.390 40.739 2.651 RESID 11 (D): H 8.192 8.192 8.385 -0.193 RESID 12 (F): N 120.222 120.222 119.399 0.823 RESID 12 (F): HA 3.963 3.963 4.136 -0.173 RESID 12 (F): C 178.008 178.008 177.009 0.999 RESID 12 (F): CA 63.432 63.432 61.459 1.973 RESID 12 (F): CB 40.081 40.081 39.191 0.890 RESID 12 (F): H 8.246 8.246 7.220 1.026 RESID 13 (L): N 116.847 116.847 119.388 -2.541 RESID 13 (L): HA 3.977 3.977 3.961 0.016 RESID 13 (L): C 179.511 179.511 178.854 0.657 RESID 13 (L): CA 58.421 58.421 58.634 -0.213 RESID 13 (L): CB 41.726 41.726 41.467 0.259 RESID 13 (L): H 8.918 8.918 8.359 0.559 RESID 14 (S): N 114.271 114.271 115.144 -0.873 RESID 14 (S): HA 4.272 4.272 4.218 0.054 RESID 14 (S): C 177.166 177.166 176.467 0.699 RESID 14 (S): CA 62.926 62.926 62.188 0.738 RESID 14 (S): CB 62.677 62.677 62.804 -0.127 RESID 14 (S): H 8.559 8.559 8.376 0.183 RESID 15 (Y): N 125.292 125.292 120.598 4.694 RESID 15 (Y): HA 4.389 4.389 4.172 0.217 RESID 15 (Y): C 178.269 178.269 176.350 1.919 RESID 15 (Y): CA 60.215 60.215 60.292 -0.077 RESID 15 (Y): CB 38.151 38.151 38.370 -0.219 RESID 15 (Y): H 8.305 8.305 7.857 0.448 RESID 16 (K): N 120.173 120.173 119.117 1.056 RESID 16 (K): HA 3.804 3.804 4.035 -0.231 RESID 16 (K): C 180.415 180.415 178.903 1.512 RESID 16 (K): CA 57.438 57.438 57.018 0.420 RESID 16 (K): CB 30.037 30.037 32.537 -2.500 RESID 16 (K): H 8.264 8.264 7.571 0.693 RESID 17 (L): N 118.800 118.800 120.615 -1.815 RESID 17 (L): HA 4.058 4.058 4.082 -0.024 RESID 17 (L): C 177.105 177.105 178.797 -1.692 RESID 17 (L): CA 58.793 58.793 57.795 0.998 RESID 17 (L): CB 41.425 41.425 41.394 0.031 RESID 17 (L): H 8.693 8.693 8.113 0.580 RESID 18 (S): N 117.762 117.762 114.369 3.393 RESID 18 (S): HA 4.706 4.706 4.121 0.585 RESID 18 (S): C 178.503 178.503 175.847 2.656 RESID 18 (S): CA 61.704 61.704 61.453 0.251 RESID 18 (S): CB 62.859 62.859 63.310 -0.451 RESID 18 (S): H 8.437 8.437 7.986 0.451 RESID 19 (Q): N 122.817 122.817 117.638 5.179 RESID 19 (Q): HA 4.018 4.018 4.220 -0.202 RESID 19 (Q): C 177.172 177.172 176.819 0.353 RESID 19 (Q): CA 58.499 58.499 57.359 1.140 RESID 19 (Q): CB 28.990 28.990 28.569 0.421 RESID 19 (Q): H 7.652 7.652 7.569 0.083 RESID 20 (K): N 116.692 116.692 118.325 -1.633 RESID 20 (K): HA 4.425 4.425 4.494 -0.069 RESID 20 (K): C 175.539 175.539 177.416 -1.877 RESID 20 (K): CA 54.153 54.153 55.772 -1.619 RESID 20 (K): CB 32.916 32.916 33.691 -0.775 RESID 20 (K): H 7.266 7.266 7.685 -0.419 RESID 21 (G): N 105.457 105.457 106.917 -1.460 RESID 21 (G): C 174.021 174.021 173.937 0.084 RESID 21 (G): CA 45.456 45.456 45.136 0.320 RESID 21 (G): H 7.589 7.589 8.196 -0.607 RESID 22 (Y): N 119.668 119.668 118.656 1.012 RESID 22 (Y): HA 5.116 5.116 4.801 0.315 RESID 22 (Y): C 175.042 175.042 174.342 0.700 RESID 22 (Y): CA 55.437 55.437 57.086 -1.649 RESID 22 (Y): CB 41.219 41.219 42.011 -0.792 RESID 22 (Y): H 7.842 7.842 8.280 -0.438 RESID 23 (S): N 115.031 115.031 114.620 0.411 RESID 23 (S): HA 4.941 4.941 4.800 0.141 RESID 23 (S): C 174.557 174.557 175.226 -0.669 RESID 23 (S): CA 56.706 56.706 55.818 0.888 RESID 23 (S): CB 65.093 65.093 64.876 0.217 RESID 23 (S): H 8.634 8.634 8.886 -0.252 RESID 24 (W): N 127.808 127.808 128.548 -0.740 RESID 24 (W): HA 4.297 4.297 4.628 -0.331 RESID 24 (W): C 176.997 176.997 177.345 -0.348 RESID 24 (W): CA 60.593 60.593 59.938 0.655 RESID 24 (W): CB 30.889 30.889 29.858 1.031 RESID 24 (W): H 9.091 9.091 8.957 0.134 RESID 25 (S): N 111.115 111.115 114.720 -3.605 RESID 25 (S): HA 4.079 4.079 4.089 -0.010 RESID 25 (S): C 175.305 175.305 176.308 -1.003 RESID 25 (S): CA 60.439 60.439 61.441 -1.002 RESID 25 (S): CB 62.973 62.973 62.649 0.324 RESID 25 (S): H 8.301 8.301 8.443 -0.142 RESID 26 (Q): N 119.253 119.253 119.754 -0.501 RESID 26 (Q): HA 3.857 3.857 3.917 -0.060 RESID 26 (Q): C 176.318 176.318 176.382 -0.064 RESID 26 (Q): CA 57.258 57.258 57.780 -0.522 RESID 26 (Q): CB 28.738 28.738 28.359 0.379 RESID 26 (Q): H 7.478 7.478 7.894 -0.416 RESID 27 (F): N 115.735 115.735 114.801 0.934 RESID 27 (F): HA 4.603 4.603 4.648 -0.045 RESID 27 (F): C 174.852 174.852 173.897 0.955 RESID 27 (F): CA 56.468 56.468 56.289 0.179 RESID 27 (F): CB 40.305 40.305 39.189 1.116 RESID 27 (F): H 7.221 7.221 7.546 -0.325 RESID 28 (S): N 113.528 113.528 115.372 -1.844 RESID 28 (S): HA 4.088 4.088 4.058 0.030 RESID 28 (S): C 173.632 173.632 173.858 -0.226 RESID 28 (S): CA 57.445 57.445 56.827 0.618 RESID 28 (S): CB 63.955 63.955 64.644 -0.689 RESID 28 (S): H 7.161 7.161 7.190 -0.029 RESID 29 (D): N 122.859 122.859 119.060 3.799 RESID 29 (D): HA 4.590 4.590 4.601 -0.011 RESID 29 (D): C 176.298 176.298 177.559 -1.261 RESID 29 (D): CA 54.109 54.109 54.929 -0.820 RESID 29 (D): CB 41.254 41.254 41.610 -0.356 RESID 29 (D): H 8.356 8.356 8.011 0.345 RESID 30 (V): N 119.305 119.305 120.176 -0.871 RESID 30 (V): HA 4.093 4.093 3.652 0.441 RESID 30 (V): C 176.189 176.189 177.137 -0.948 RESID 30 (V): CA 62.422 62.422 66.820 -4.398 RESID 30 (V): CB 33.194 33.194 31.459 1.735 RESID 30 (V): H 7.967 7.967 7.432 0.535 RESID 31 (E): N 124.780 124.780 117.595 7.185 RESID 31 (E): HA 4.295 4.295 4.480 -0.185 RESID 31 (E): C 176.499 176.499 177.012 -0.513 RESID 31 (E): CA 56.578 56.578 57.167 -0.589 RESID 31 (E): CB 30.343 30.343 28.462 1.881 RESID 31 (E): H 8.548 8.548 8.489 0.059 RESID 32 (E): N 122.420 122.420 120.472 1.948 RESID 32 (E): HA 4.233 4.233 4.115 0.118 RESID 32 (E): C 176.164 176.164 177.464 -1.300 RESID 32 (E): CA 56.665 56.665 58.548 -1.883 RESID 32 (E): CB 30.498 30.498 29.733 0.765 RESID 32 (E): H 8.457 8.457 7.988 0.469 RESID 33 (N): N 119.783 119.783 114.612 5.171 RESID 33 (N): HA 4.689 4.689 4.773 -0.084 RESID 33 (N): C 174.996 174.996 174.925 0.071 RESID 33 (N): CA 53.396 53.396 54.366 -0.970 RESID 33 (N): CB 38.999 38.999 40.154 -1.155 RESID 33 (N): H 8.529 8.529 8.012 0.517 RESID 34 (R): N 122.217 122.217 120.558 1.659 RESID 34 (R): HA 4.425 4.425 4.696 -0.271 RESID 34 (R): C 176.461 176.461 174.581 1.880 RESID 34 (R): CA 56.149 56.149 54.938 1.212 RESID 34 (R): CB 30.959 30.959 32.494 -1.535 RESID 34 (R): H 8.365 8.365 7.470 0.895 RESID 35 (T): N 115.986 115.986 115.506 0.480 RESID 35 (T): HA 4.328 4.328 4.652 -0.324 RESID 35 (T): C 174.409 174.409 173.954 0.455 RESID 35 (T): CA 62.108 62.108 60.529 1.579 RESID 35 (T): CB 69.854 69.854 69.408 0.446 RESID 35 (T): H 8.300 8.300 8.457 -0.157 RESID 36 (E): N 123.177 123.177 126.363 -3.186 RESID 36 (E): HA 4.311 4.311 4.368 -0.057 RESID 36 (E): C 175.637 175.637 176.144 -0.507 RESID 36 (E): CA 56.354 56.354 56.918 -0.564 RESID 36 (E): CB 30.431 30.431 29.714 0.717 RESID 36 (E): H 8.423 8.423 9.023 -0.600 RESID 37 (A): N 126.240 126.240 122.927 3.313 RESID 37 (A): HA 4.611 4.611 4.577 0.034 RESID 37 (A): CA 50.603 50.603 50.063 0.540 RESID 37 (A): CB 18.656 18.656 18.396 0.260 RESID 37 (A): H 8.321 8.321 8.058 0.263 RESID 38 (P): HA 4.427 4.427 4.343 0.084 RESID 38 (P): C 177.061 177.061 176.753 0.308 RESID 38 (P): CA 63.229 63.229 62.592 0.637 RESID 38 (P): CB 32.216 32.216 32.219 -0.004 RESID 39 (E): N 121.250 121.250 118.447 2.803 RESID 39 (E): HA 4.298 4.298 4.086 0.212 RESID 39 (E): C 177.118 177.118 175.718 1.400 RESID 39 (E): CA 56.993 56.993 57.357 -0.364 RESID 39 (E): CB 30.524 30.524 29.643 0.881 RESID 39 (E): H 8.648 8.648 8.650 -0.002 RESID 40 (G): N 110.347 110.347 105.626 4.721 RESID 40 (G): C 174.654 174.654 174.013 0.641 RESID 40 (G): CA 45.645 45.645 44.652 0.993 RESID 40 (G): H 8.533 8.533 7.455 1.078 RESID 41 (T): N 113.025 113.025 115.867 -2.842 RESID 41 (T): HA 4.388 4.388 4.180 0.208 RESID 41 (T): C 175.573 175.573 175.466 0.107 RESID 41 (T): CA 62.426 62.426 64.063 -1.637 RESID 41 (T): CB 70.005 70.005 68.977 1.028 RESID 41 (T): H 8.229 8.229 8.391 -0.162 RESID 42 (E): N 123.335 123.335 120.228 3.107 RESID 42 (E): HA 4.335 4.335 4.292 0.043 RESID 42 (E): C 177.283 177.283 178.075 -0.792 RESID 42 (E): CA 57.760 57.760 57.972 -0.212 RESID 42 (E): CB 29.844 29.844 29.118 0.726 RESID 42 (E): H 8.887 8.887 8.782 0.105 RESID 43 (S): N 115.443 115.443 116.740 -1.297 RESID 43 (S): HA 4.417 4.417 3.908 0.509 RESID 43 (S): C 175.798 175.798 176.263 -0.465 RESID 43 (S): CA 59.056 59.056 61.136 -2.080 RESID 43 (S): CB 63.783 63.783 62.304 1.478 RESID 43 (S): H 8.468 8.468 8.436 0.032 RESID 44 (E): N 123.106 123.106 124.154 -1.048 RESID 44 (E): HA 3.992 3.992 3.916 0.076 RESID 44 (E): C 177.925 177.925 177.925 0.000 RESID 44 (E): CA 59.108 59.108 59.337 -0.229 RESID 44 (E): CB 29.565 29.565 29.057 0.508 RESID 44 (E): H 8.282 8.282 8.638 -0.356 RESID 45 (A): N 120.850 120.850 120.955 -0.105 RESID 45 (A): HA 4.147 4.147 4.301 -0.154 RESID 45 (A): C 180.635 180.635 179.569 1.066 RESID 45 (A): CA 55.241 55.241 54.845 0.396 RESID 45 (A): CB 18.716 18.716 18.420 0.296 RESID 45 (A): H 8.233 8.233 7.555 0.678 RESID 46 (V): N 118.913 118.913 119.195 -0.282 RESID 46 (V): HA 3.503 3.503 3.888 -0.385 RESID 46 (V): C 176.771 176.771 177.144 -0.373 RESID 46 (V): CA 66.229 66.229 65.234 0.995 RESID 46 (V): CB 31.865 31.865 31.348 0.517 RESID 46 (V): H 7.548 7.548 7.263 0.285 RESID 47 (K): N 117.935 117.935 118.167 -0.232 RESID 47 (K): HA 3.737 3.737 3.821 -0.084 RESID 47 (K): C 178.951 178.951 178.690 0.261 RESID 47 (K): CA 59.828 59.828 59.286 0.542 RESID 47 (K): CB 32.573 32.573 31.621 0.952 RESID 47 (K): H 7.456 7.456 8.602 -1.146 RESID 48 (Q): N 116.287 116.287 118.755 -2.468 RESID 48 (Q): HA 3.717 3.717 4.003 -0.286 RESID 48 (Q): C 177.590 177.590 178.518 -0.928 RESID 48 (Q): CA 59.075 59.075 58.240 0.835 RESID 48 (Q): CB 28.165 28.165 28.141 0.024 RESID 48 (Q): H 8.179 8.179 7.548 0.631 RESID 49 (A): N 120.449 120.449 122.666 -2.217 RESID 49 (A): HA 4.267 4.267 4.363 -0.096 RESID 49 (A): C 179.633 179.633 179.609 0.024 RESID 49 (A): CA 55.095 55.095 54.890 0.205 RESID 49 (A): CB 18.769 18.769 18.882 -0.113 RESID 49 (A): H 7.814 7.814 8.041 -0.227 RESID 50 (L): N 120.427 120.427 119.119 1.308 RESID 50 (L): HA 4.148 4.148 4.146 0.002 RESID 50 (L): C 179.311 179.311 179.156 0.155 RESID 50 (L): CA 58.647 58.647 57.754 0.893 RESID 50 (L): CB 42.388 42.388 41.727 0.660 RESID 50 (L): H 8.484 8.484 8.083 0.401 RESID 51 (R): N 118.902 118.902 117.964 0.938 RESID 51 (R): HA 3.819 3.819 4.357 -0.538 RESID 51 (R): C 178.533 178.533 177.891 0.642 RESID 51 (R): CA 61.065 61.065 59.084 1.981 RESID 51 (R): CB 30.927 30.927 29.365 1.562 RESID 51 (R): H 8.254 8.254 7.691 0.563 RESID 52 (E): N 116.705 116.705 120.597 -3.892 RESID 52 (E): HA 4.174 4.174 4.361 -0.187 RESID 52 (E): C 180.043 180.043 178.790 1.253 RESID 52 (E): CA 59.602 59.602 59.056 0.546 RESID 52 (E): CB 29.710 29.710 29.308 0.402 RESID 52 (E): H 8.004 8.004 7.848 0.156 RESID 53 (A): N 123.844 123.844 121.831 2.013 RESID 53 (A): HA 4.498 4.498 4.253 0.245 RESID 53 (A): C 181.211 181.211 180.112 1.099 RESID 53 (A): CA 55.332 55.332 54.864 0.469 RESID 53 (A): CB 19.172 19.172 18.645 0.527 RESID 53 (A): H 8.902 8.902 8.659 0.243 RESID 54 (G): N 107.440 107.440 106.676 0.764 RESID 54 (G): C 176.292 176.292 175.950 0.342 RESID 54 (G): CA 47.128 47.128 47.262 -0.134 RESID 54 (G): H 9.226 9.226 8.579 0.647 RESID 55 (D): N 124.089 124.089 121.467 2.622 RESID 55 (D): HA 4.554 4.554 4.785 -0.231 RESID 55 (D): C 179.131 179.131 178.516 0.615 RESID 55 (D): CA 57.971 57.971 57.541 0.430 RESID 55 (D): CB 39.803 39.803 41.203 -1.400 RESID 55 (D): H 8.673 8.673 8.032 0.641 RESID 56 (E): N 121.669 121.669 117.434 4.235 RESID 56 (E): HA 4.173 4.173 4.249 -0.076 RESID 56 (E): C 178.660 178.660 178.352 0.308 RESID 56 (E): CA 59.685 59.685 58.686 0.999 RESID 56 (E): CB 29.569 29.569 29.663 -0.094 RESID 56 (E): H 8.282 8.282 7.870 0.412 RESID 57 (F): N 122.187 122.187 120.324 1.863 RESID 57 (F): HA 4.058 4.058 4.590 -0.532 RESID 57 (F): C 176.939 176.939 176.625 0.314 RESID 57 (F): CA 62.544 62.544 60.088 2.456 RESID 57 (F): CB 40.424 40.424 40.406 0.019 RESID 57 (F): H 8.700 8.700 8.030 0.670 RESID 58 (E): N 118.258 118.258 119.571 -1.313 RESID 58 (E): HA 3.790 3.790 3.691 0.099 RESID 58 (E): C 177.688 177.688 178.728 -1.040 RESID 58 (E): CA 59.740 59.740 59.387 0.353 RESID 58 (E): CB 30.006 30.006 29.547 0.459 RESID 58 (E): H 8.695 8.695 8.144 0.551 RESID 59 (L): N 118.684 118.684 115.445 3.239 RESID 59 (L): HA 4.035 4.035 3.853 0.182 RESID 59 (L): C 179.379 179.379 178.255 1.124 RESID 59 (L): CA 58.034 58.034 57.843 0.191 RESID 59 (L): CB 42.266 42.266 41.486 0.780 RESID 59 (L): H 7.941 7.941 7.319 0.622 RESID 60 (R): N 117.228 117.228 117.910 -0.682 RESID 60 (R): HA 3.774 3.774 3.907 -0.133 RESID 60 (R): CA 58.716 58.716 59.023 -0.307 RESID 60 (R): CB 30.428 30.428 30.032 0.396 RESID 60 (R): H 7.587 7.587 8.180 -0.593 RESID 64 (A): N 121.699 121.699 120.756 0.943 RESID 64 (A): HA 4.379 4.379 4.583 -0.204 RESID 64 (A): CA 53.756 53.756 53.310 0.446 RESID 64 (A): CB 19.538 19.538 19.217 0.321 RESID 64 (A): H 8.076 8.076 7.811 0.265 RESID 65 (F): N 115.362 115.362 120.426 -5.064 RESID 65 (F): C 176.282 176.282 176.964 -0.682 RESID 65 (F): CB 39.029 39.029 39.049 -0.020 RESID 65 (F): H 8.191 8.191 8.684 -0.493 RESID 66 (S): N 115.192 115.192 113.413 1.779 RESID 66 (S): HA 4.331 4.331 3.694 0.637 RESID 66 (S): C 175.456 175.456 176.401 -0.945 RESID 66 (S): CA 60.574 60.574 61.178 -0.604 RESID 66 (S): CB 63.361 63.361 62.792 0.569 RESID 66 (S): H 7.835 7.835 8.428 -0.593 RESID 67 (D): N 124.040 124.040 122.521 1.519 RESID 67 (D): HA 4.658 4.658 4.438 0.220 RESID 67 (D): C 177.566 177.566 178.751 -1.185 RESID 67 (D): CA 55.296 55.296 56.575 -1.279 RESID 67 (D): CB 40.578 40.578 40.746 -0.168 RESID 67 (D): H 8.483 8.483 7.802 0.681 RESID 68 (L): N 122.447 122.447 118.954 3.493 RESID 68 (L): HA 4.033 4.033 4.054 -0.021 RESID 68 (L): C 179.266 179.266 178.371 0.895 RESID 68 (L): CA 58.413 58.413 57.470 0.943 RESID 68 (L): CB 43.054 43.054 41.522 1.532 RESID 68 (L): H 9.025 9.025 8.226 0.799 RESID 69 (T): N 110.572 110.572 111.685 -1.113 RESID 69 (T): HA 3.824 3.824 4.100 -0.276 RESID 69 (T): C 178.068 178.068 176.601 1.467 RESID 69 (T): CA 66.646 66.646 65.456 1.190 RESID 69 (T): CB 68.124 68.124 67.933 0.191 RESID 69 (T): H 9.007 9.007 7.571 1.436 RESID 70 (S): N 117.644 117.644 115.643 2.001 RESID 70 (S): HA 4.345 4.345 4.221 0.124 RESID 70 (S): C 178.468 178.468 175.824 2.644 RESID 70 (S): CA 61.140 61.140 61.140 -0.000 RESID 70 (S): CB 62.779 62.779 62.938 -0.159 RESID 70 (S): H 7.771 7.771 7.865 -0.094 RESID 71 (Q): N 119.347 119.347 119.758 -0.411 RESID 71 (Q): HA 4.030 4.030 4.292 -0.262 RESID 71 (Q): C 177.013 177.013 177.958 -0.945 RESID 71 (Q): CA 58.318 58.318 57.691 0.627 RESID 71 (Q): H 7.937 7.937 7.939 -0.002 RESID 72 (L): N 115.012 115.012 116.853 -1.841 RESID 72 (L): HA 4.327 4.327 4.288 0.039 RESID 72 (L): CA 54.491 54.491 55.586 -1.095 RESID 72 (L): CB 42.493 42.493 42.057 0.436 RESID 72 (L): H 7.715 7.715 8.399 -0.684 RESID 73 (H): N 118.079 118.079 113.965 4.114 RESID 73 (H): HA 4.337 4.337 4.194 0.143 RESID 73 (H): C 174.826 174.826 174.617 0.209 RESID 73 (H): CA 56.188 56.188 56.355 -0.167 RESID 73 (H): CB 27.203 27.203 27.907 -0.704 RESID 73 (H): H 7.586 7.586 7.790 -0.204 RESID 74 (I): N 118.488 118.488 119.464 -0.976 RESID 74 (I): HA 3.878 3.878 3.919 -0.041 RESID 74 (I): C 175.446 175.446 175.766 -0.320 RESID 74 (I): CA 62.196 62.196 62.673 -0.478 RESID 74 (I): CB 37.714 37.714 36.369 1.345 RESID 74 (I): H 8.404 8.404 7.619 0.785 RESID 75 (T): N 115.051 115.051 121.628 -6.577 RESID 75 (T): HA 4.981 4.981 4.636 0.345 RESID 75 (T): CA 59.156 59.156 59.567 -0.411 RESID 75 (T): CB 71.031 71.031 70.412 0.619 RESID 75 (T): H 7.299 7.299 8.014 -0.715 RESID 76 (P): HA 4.377 4.377 4.192 0.185 RESID 76 (P): CA 67.039 67.039 63.275 3.764 RESID 76 (P): CB 31.560 31.560 32.092 -0.532 RESID 77 (G): C 175.290 175.290 176.026 -0.736 RESID 77 (G): CA 46.132 46.132 47.455 -1.323 RESID 78 (T): N 108.623 108.623 113.415 -4.792 RESID 78 (T): HA 4.875 4.875 4.174 0.701 RESID 78 (T): C 175.811 175.811 175.867 -0.056 RESID 78 (T): CA 61.607 61.607 63.481 -1.874 RESID 78 (T): CB 69.835 69.835 67.572 2.263 RESID 78 (T): H 7.625 7.625 8.078 -0.453 RESID 79 (A): N 125.564 125.564 125.525 0.039 RESID 79 (A): HA 4.121 4.121 4.258 -0.137 RESID 79 (A): C 177.751 177.751 177.867 -0.116 RESID 79 (A): CA 56.441 56.441 54.022 2.419 RESID 79 (A): CB 20.440 20.440 17.792 2.648 RESID 79 (A): H 7.846 7.846 7.939 -0.093 RESID 80 (Y): N 117.955 117.955 118.775 -0.820 RESID 80 (Y): HA 2.830 2.830 4.364 -1.534 RESID 80 (Y): C 176.599 176.599 176.844 -0.245 RESID 80 (Y): CA 61.652 61.652 60.243 1.409 RESID 80 (Y): CB 37.164 37.164 38.406 -1.242 RESID 80 (Y): H 8.873 8.873 7.912 0.961 RESID 81 (Q): N 117.800 117.800 117.496 0.304 RESID 81 (Q): HA 3.835 3.835 4.037 -0.202 RESID 81 (Q): C 179.282 179.282 178.124 1.158 RESID 81 (Q): CA 59.293 59.293 57.997 1.296 RESID 81 (Q): CB 28.164 28.164 29.202 -1.038 RESID 81 (Q): H 8.079 8.079 7.764 0.315 RESID 82 (S): N 115.757 115.757 117.581 -1.824 RESID 82 (S): HA 4.281 4.281 4.254 0.027 RESID 82 (S): C 174.492 174.492 176.224 -1.732 RESID 82 (S): CA 62.989 62.989 61.982 1.007 RESID 82 (S): CB 63.270 63.270 63.504 -0.234 RESID 82 (S): H 7.853 7.853 7.471 0.382 RESID 83 (F): N 122.569 122.569 121.777 0.792 RESID 83 (F): HA 3.929 3.929 4.393 -0.464 RESID 83 (F): C 175.544 175.544 176.348 -0.804 RESID 83 (F): CA 62.815 62.815 59.800 3.015 RESID 83 (F): CB 39.957 39.957 39.447 0.510 RESID 83 (F): H 8.462 8.462 8.741 -0.279 RESID 84 (E): N 117.917 117.917 120.203 -2.286 RESID 84 (E): HA 3.473 3.473 3.448 0.025 RESID 84 (E): C 177.756 177.756 178.461 -0.705 RESID 84 (E): CA 59.323 59.323 59.991 -0.668 RESID 84 (E): CB 30.036 30.036 28.951 1.085 RESID 84 (E): H 8.582 8.582 7.586 0.996 RESID 85 (Q): N 116.900 116.900 117.081 -0.181 RESID 85 (Q): HA 3.862 3.862 3.940 -0.078 RESID 85 (Q): C 179.119 179.119 178.380 0.739 RESID 85 (Q): CA 59.109 59.109 58.653 0.456 RESID 85 (Q): CB 28.635 28.635 28.069 0.566 RESID 85 (Q): H 7.818 7.818 7.734 0.084 RESID 86 (V): N 118.352 118.352 118.181 0.171 RESID 86 (V): HA 3.218 3.218 3.664 -0.446 RESID 86 (V): C 177.648 177.648 177.557 0.091 RESID 86 (V): CA 66.665 66.665 64.647 2.018 RESID 86 (V): CB 31.716 31.716 30.762 0.954 RESID 86 (V): H 7.657 7.657 6.851 0.806 RESID 87 (V): N 116.931 116.931 119.750 -2.819 RESID 87 (V): HA 3.153 3.153 3.138 0.015 RESID 87 (V): C 176.859 176.859 176.914 -0.055 RESID 87 (V): CA 66.671 66.671 65.177 1.494 RESID 87 (V): CB 31.137 31.137 31.070 0.067 RESID 87 (V): H 7.916 7.916 8.034 -0.118 RESID 88 (N): N 116.208 116.208 117.680 -1.472 RESID 88 (N): HA 4.319 4.319 4.617 -0.298 RESID 88 (N): C 178.461 178.461 177.318 1.143 RESID 88 (N): CA 55.193 55.193 56.876 -1.683 RESID 88 (N): CB 37.556 37.556 39.017 -1.461 RESID 88 (N): H 8.230 8.230 8.014 0.216 RESID 89 (E): N 118.588 118.588 120.909 -2.321 RESID 89 (E): HA 4.026 4.026 4.036 -0.010 RESID 89 (E): C 177.343 177.343 179.172 -1.829 RESID 89 (E): CA 58.465 58.465 58.880 -0.415 RESID 89 (E): CB 29.973 29.973 28.993 0.980 RESID 89 (E): H 7.160 7.160 7.463 -0.303 RESID 90 (L): N 123.828 123.828 119.063 4.765 RESID 90 (L): HA 3.659 3.659 3.717 -0.058 RESID 90 (L): C 175.771 175.771 177.419 -1.648 RESID 90 (L): CA 57.819 57.819 56.672 1.147 RESID 90 (L): CB 42.350 42.350 41.246 1.104 RESID 90 (L): H 8.101 8.101 8.147 -0.046 RESID 91 (F): N 108.652 108.652 117.070 -8.418 RESID 91 (F): HA 5.145 5.145 4.697 0.448 RESID 91 (F): C 177.362 177.362 177.068 0.294 RESID 91 (F): CA 56.742 56.742 59.296 -2.554 RESID 91 (F): CB 38.619 38.619 41.142 -2.522 RESID 91 (F): H 6.874 6.874 7.456 -0.582 RESID 92 (R): N 123.523 123.523 120.601 2.922 RESID 92 (R): HA 3.890 3.890 3.402 0.488 RESID 92 (R): C 177.644 177.644 176.876 0.768 RESID 92 (R): CA 60.208 60.208 58.436 1.772 RESID 92 (R): CB 29.894 29.894 29.607 0.287 RESID 92 (R): H 7.316 7.316 8.638 -1.322 RESID 93 (D): N 113.434 113.434 118.572 -5.138 RESID 93 (D): HA 4.785 4.785 4.693 0.092 RESID 93 (D): C 175.715 175.715 175.132 0.583 RESID 93 (D): CA 52.755 52.755 54.219 -1.464 RESID 93 (D): CB 40.286 40.286 41.155 -0.869 RESID 93 (D): H 8.421 8.421 7.534 0.887 RESID 94 (G): N 107.775 107.775 106.497 1.278 RESID 94 (G): C 170.498 170.498 173.371 -2.873 RESID 94 (G): CA 44.900 44.900 44.534 0.366 RESID 94 (G): H 7.223 7.223 7.459 -0.236 RESID 95 (V): N 116.918 116.918 121.688 -4.770 RESID 95 (V): HA 3.629 3.629 3.693 -0.064 RESID 95 (V): C 174.179 174.179 174.812 -0.633 RESID 95 (V): CA 61.713 61.713 63.144 -1.431 RESID 95 (V): CB 34.267 34.267 30.386 3.881 RESID 95 (V): H 7.787 7.787 7.807 -0.020 RESID 96 (N): N 115.062 115.062 123.445 -8.383 RESID 96 (N): HA 3.972 3.972 5.062 -1.090 RESID 96 (N): C 174.675 174.675 175.386 -0.711 RESID 96 (N): CA 52.336 52.336 51.382 0.954 RESID 96 (N): CB 39.769 39.769 40.396 -0.627 RESID 96 (N): H 6.260 6.260 7.561 -1.301 RESID 97 (W): N 118.322 118.322 122.826 -4.504 RESID 97 (W): HA 3.820 3.820 4.368 -0.548 RESID 97 (W): C 178.521 178.521 177.595 0.926 RESID 97 (W): CA 60.648 60.648 62.365 -1.717 RESID 97 (W): CB 31.880 31.880 29.595 2.285 RESID 97 (W): H 8.209 8.209 8.696 -0.487 RESID 98 (G): N 107.029 107.029 103.987 3.042 RESID 98 (G): C 176.745 176.745 176.095 0.650 RESID 98 (G): CA 47.736 47.736 45.010 2.726 RESID 98 (G): H 8.659 8.659 8.696 -0.037 RESID 99 (R): N 120.209 120.209 122.563 -2.354 RESID 99 (R): HA 3.772 3.772 4.004 -0.232 RESID 99 (R): C 177.862 177.862 178.481 -0.619 RESID 99 (R): CA 60.009 60.009 58.295 1.714 RESID 99 (R): CB 31.624 31.624 29.838 1.786 RESID 99 (R): H 8.456 8.456 7.386 1.070 RESID 100 (I): N 120.631 120.631 118.839 1.792 RESID 100 (I): HA 3.957 3.957 3.725 0.232 RESID 100 (I): C 177.971 177.971 177.596 0.375 RESID 100 (I): CA 67.558 67.558 64.686 2.872 RESID 100 (I): CB 37.609 37.609 37.496 0.113 RESID 100 (I): H 7.877 7.877 7.313 0.564 RESID 101 (V): N 122.801 122.801 119.474 3.327 RESID 101 (V): HA 3.428 3.428 3.525 -0.097 RESID 101 (V): C 178.379 178.379 177.805 0.574 RESID 101 (V): CA 68.274 68.274 66.710 1.564 RESID 101 (V): CB 31.354 31.354 31.036 0.318 RESID 101 (V): H 8.473 8.473 7.905 0.568 RESID 102 (A): N 123.570 123.570 122.741 0.829 RESID 102 (A): HA 2.861 2.861 3.177 -0.316 RESID 102 (A): C 177.551 177.551 179.146 -1.595 RESID 102 (A): CA 55.180 55.180 54.350 0.830 RESID 102 (A): CB 19.385 19.385 17.036 2.349 RESID 102 (A): H 8.161 8.161 7.269 0.892 RESID 103 (F): N 119.592 119.592 117.222 2.370 RESID 103 (F): HA 3.928 3.928 3.984 -0.056 RESID 103 (F): C 176.397 176.397 177.705 -1.308 RESID 103 (F): CA 61.015 61.015 62.316 -1.301 RESID 103 (F): CB 39.026 39.026 38.101 0.925 RESID 103 (F): H 8.214 8.214 7.700 0.514 RESID 104 (F): N 119.761 119.761 116.885 2.876 RESID 104 (F): HA 3.392 3.392 4.574 -1.182 RESID 104 (F): C 177.642 177.642 178.138 -0.496 RESID 104 (F): CA 63.021 63.021 58.170 4.851 RESID 104 (F): CB 37.279 37.279 37.708 -0.429 RESID 104 (F): H 8.273 8.273 7.244 1.029 RESID 105 (S): N 114.438 114.438 117.562 -3.124 RESID 105 (S): HA 4.451 4.451 4.303 0.148 RESID 105 (S): C 177.361 177.361 176.757 0.604 RESID 105 (S): CA 63.513 63.513 62.591 0.922 RESID 105 (S): CB 63.541 63.541 63.134 0.407 RESID 105 (S): H 8.561 8.561 8.489 0.072 RESID 106 (F): N 123.952 123.952 122.570 1.382 RESID 106 (F): HA 4.243 4.243 4.810 -0.567 RESID 106 (F): C 175.910 175.910 177.728 -1.818 RESID 106 (F): CA 60.766 60.766 59.609 1.157 RESID 106 (F): CB 39.252 39.252 39.563 -0.311 RESID 106 (F): H 9.080 9.080 8.614 0.466 RESID 107 (G): N 106.596 106.596 107.429 -0.833 RESID 107 (G): C 176.343 176.343 176.045 0.298 RESID 107 (G): CA 48.122 48.122 46.851 1.271 RESID 107 (G): H 8.066 8.066 8.795 -0.729 RESID 108 (G): N 107.141 107.141 108.984 -1.843 RESID 108 (G): C 174.278 174.278 175.628 -1.350 RESID 108 (G): CA 47.982 47.982 46.498 1.484 RESID 108 (G): H 8.920 8.920 8.674 0.246 RESID 109 (A): N 124.542 124.542 124.557 -0.015 RESID 109 (A): HA 4.177 4.177 4.098 0.079 RESID 109 (A): C 180.616 180.616 178.955 1.661 RESID 109 (A): CA 55.013 55.013 54.445 0.568 RESID 109 (A): CB 18.530 18.530 18.561 -0.031 RESID 109 (A): H 8.203 8.203 7.652 0.551 RESID 110 (L): N 118.736 118.736 120.772 -2.036 RESID 110 (L): HA 3.827 3.827 4.262 -0.435 RESID 110 (L): C 179.522 179.522 178.546 0.976 RESID 110 (L): CA 57.497 57.497 57.720 -0.223 RESID 110 (L): CB 42.141 42.141 41.876 0.265 RESID 110 (L): H 8.374 8.374 8.004 0.370 RESID 111 (C): N 119.289 119.289 117.945 1.344 RESID 111 (C): HA 3.768 3.768 3.996 -0.228 RESID 111 (C): C 175.619 175.619 176.796 -1.177 RESID 111 (C): CA 64.636 64.636 63.273 1.363 RESID 111 (C): CB 26.766 26.766 27.094 -0.328 RESID 111 (C): H 8.229 8.229 7.918 0.311 RESID 112 (V): N 118.073 118.073 118.908 -0.835 RESID 112 (V): HA 3.404 3.404 3.647 -0.243 RESID 112 (V): C 177.553 177.553 178.172 -0.619 RESID 112 (V): CA 67.345 67.345 65.978 1.367 RESID 112 (V): CB 32.017 32.017 31.337 0.680 RESID 112 (V): H 7.997 7.997 7.462 0.535 RESID 113 (E): N 119.385 119.385 120.998 -1.613 RESID 113 (E): HA 4.131 4.131 3.882 0.249 RESID 113 (E): C 178.344 178.344 179.178 -0.834 RESID 113 (E): CA 59.523 59.523 59.929 -0.406 RESID 113 (E): CB 29.702 29.702 29.104 0.598 RESID 113 (E): H 8.224 8.224 8.617 -0.393 RESID 114 (S): N 113.849 113.849 114.317 -0.468 RESID 114 (S): HA 3.837 3.837 4.233 -0.396 RESID 114 (S): C 175.558 175.558 175.926 -0.368 RESID 114 (S): CA 63.694 63.694 61.822 1.872 RESID 114 (S): CB 62.035 62.035 62.989 -0.954 RESID 114 (S): H 7.843 7.843 7.966 -0.123 RESID 115 (V): N 121.112 121.112 122.546 -1.434 RESID 115 (V): HA 3.165 3.165 3.408 -0.243 RESID 115 (V): C 175.578 175.578 177.952 -2.374 RESID 115 (V): CA 66.823 66.823 65.552 1.271 RESID 115 (V): CB 31.518 31.518 30.635 0.883 RESID 115 (V): H 7.258 7.258 7.429 -0.171 RESID 116 (D): N 122.079 122.079 122.353 -0.274 RESID 116 (D): HA 4.394 4.394 4.320 0.074 RESID 116 (D): C 177.940 177.940 177.453 0.487 RESID 116 (D): CA 57.524 57.524 56.971 0.553 RESID 116 (D): CB 41.438 41.438 40.969 0.469 RESID 116 (D): H 8.130 8.130 8.423 -0.293 RESID 117 (K): N 115.679 115.679 117.765 -2.086 RESID 117 (K): HA 4.457 4.457 4.369 0.088 RESID 117 (K): C 175.154 175.154 175.451 -0.297 RESID 117 (K): CA 55.119 55.119 55.197 -0.078 RESID 117 (K): CB 31.742 31.742 31.478 0.264 RESID 117 (K): H 7.784 7.784 7.419 0.365 RESID 118 (E): N 113.466 113.466 115.679 -2.213 RESID 118 (E): HA 4.017 4.017 3.841 0.176 RESID 118 (E): C 176.099 176.099 175.794 0.305 RESID 118 (E): CA 58.048 58.048 57.412 0.636 RESID 118 (E): CB 26.576 26.576 27.128 -0.552 RESID 118 (E): H 7.853 7.853 8.074 -0.221 RESID 119 (M): N 119.276 119.276 115.949 3.327 RESID 119 (M): HA 4.835 4.835 4.609 0.226 RESID 119 (M): C 176.788 176.788 175.893 0.895 RESID 119 (M): CA 53.897 53.897 54.216 -0.319 RESID 119 (M): CB 33.223 33.223 32.757 0.466 RESID 119 (M): H 8.730 8.730 8.200 0.530 RESID 120 (Q): N 119.394 119.394 119.692 -0.298 RESID 120 (Q): HA 3.458 3.458 3.695 -0.237 RESID 120 (Q): C 177.221 177.221 177.120 0.101 RESID 120 (Q): CA 60.119 60.119 58.425 1.694 RESID 120 (Q): CB 27.740 27.740 26.639 1.101 RESID 120 (Q): H 8.922 8.922 8.263 0.659 RESID 121 (V): N 118.291 118.291 114.976 3.315 RESID 121 (V): HA 4.065 4.065 3.854 0.211 RESID 121 (V): C 177.440 177.440 176.714 0.726 RESID 121 (V): CA 63.567 63.567 64.181 -0.614 RESID 121 (V): CB 31.508 31.508 30.935 0.573 RESID 121 (V): H 7.959 7.959 7.464 0.495 RESID 122 (L): N 116.050 116.050 120.618 -4.568 RESID 122 (L): HA 3.890 3.890 4.174 -0.284 RESID 122 (L): C 177.909 177.909 178.904 -0.995 RESID 122 (L): CA 55.921 55.921 56.781 -0.860 RESID 122 (L): CB 41.909 41.909 39.910 1.999 RESID 122 (L): H 8.003 8.003 7.971 0.032 RESID 123 (V): N 119.994 119.994 119.027 0.967 RESID 123 (V): HA 3.343 3.343 3.539 -0.196 RESID 123 (V): C 176.881 176.881 178.053 -1.172 RESID 123 (V): CA 68.195 68.195 67.175 1.020 RESID 123 (V): CB 31.126 31.126 31.221 -0.095 RESID 123 (V): H 7.433 7.433 7.218 0.215 RESID 124 (S): N 110.534 110.534 112.870 -2.336 RESID 124 (S): HA 3.924 3.924 4.063 -0.139 RESID 124 (S): C 177.355 177.355 176.643 0.712 RESID 124 (S): CA 61.195 61.195 60.779 0.416 RESID 124 (S): CB 62.466 62.466 62.688 -0.222 RESID 124 (S): H 8.579 8.579 7.704 0.875 RESID 125 (R): N 121.901 121.901 121.847 0.054 RESID 125 (R): HA 3.604 3.604 4.043 -0.439 RESID 125 (R): C 175.053 175.053 178.867 -3.814 RESID 125 (R): CA 58.541 58.541 59.537 -0.996 RESID 125 (R): CB 29.283 29.283 30.169 -0.886 RESID 125 (R): H 6.537 6.537 7.218 -0.681 RESID 126 (I): N 118.185 118.185 119.921 -1.736 RESID 126 (I): HA 2.754 2.754 3.772 -1.018 RESID 126 (I): C 177.944 177.944 177.837 0.107 RESID 126 (I): CA 65.013 65.013 65.710 -0.697 RESID 126 (I): CB 38.037 38.037 37.702 0.335 RESID 126 (I): H 8.138 8.138 8.599 -0.461 RESID 127 (A): N 118.582 118.582 121.063 -2.481 RESID 127 (A): HA 3.847 3.847 3.988 -0.141 RESID 127 (A): C 179.165 179.165 179.395 -0.230 RESID 127 (A): CA 55.139 55.139 55.245 -0.106 RESID 127 (A): CB 18.756 18.756 18.029 0.727 RESID 127 (A): H 7.372 7.372 7.733 -0.361 RESID 128 (A): N 120.589 120.589 122.258 -1.669 RESID 128 (A): HA 4.181 4.181 3.908 0.273 RESID 128 (A): C 180.820 180.820 179.328 1.492 RESID 128 (A): CA 55.222 55.222 55.176 0.046 RESID 128 (A): CB 17.855 17.855 18.069 -0.214 RESID 128 (A): H 7.119 7.119 7.493 -0.374 RESID 129 (W): N 121.711 121.711 118.004 3.707 RESID 129 (W): HA 4.743 4.743 4.236 0.507 RESID 129 (W): C 181.445 181.445 179.057 2.388 RESID 129 (W): CA 57.997 57.997 60.538 -2.541 RESID 129 (W): CB 28.592 28.592 28.804 -0.212 RESID 129 (W): H 8.934 8.934 7.490 1.444 RESID 130 (M): N 117.930 117.930 118.518 -0.588 RESID 130 (M): HA 4.382 4.382 4.330 0.052 RESID 130 (M): C 177.758 177.758 178.749 -0.991 RESID 130 (M): CA 60.286 60.286 59.670 0.616 RESID 130 (M): CB 35.403 35.403 32.159 3.244 RESID 130 (M): H 9.051 9.051 8.705 0.346 RESID 131 (A): N 121.765 121.765 121.637 0.128 RESID 131 (A): HA 4.042 4.042 4.107 -0.065 RESID 131 (A): C 179.025 179.025 179.706 -0.681 RESID 131 (A): CA 56.362 56.362 55.246 1.116 RESID 131 (A): CB 17.704 17.704 18.312 -0.608 RESID 131 (A): H 8.563 8.563 8.470 0.093 RESID 132 (T): N 115.132 115.132 117.121 -1.989 RESID 132 (T): HA 4.081 4.081 4.055 0.026 RESID 132 (T): C 176.164 176.164 176.302 -0.138 RESID 132 (T): CA 67.292 67.292 67.190 0.102 RESID 132 (T): CB 69.246 69.246 68.731 0.515 RESID 132 (T): H 8.756 8.756 8.083 0.673 RESID 133 (Y): N 122.937 122.937 123.983 -1.046 RESID 133 (Y): HA 4.181 4.181 4.182 -0.001 RESID 133 (Y): C 179.166 179.166 177.752 1.414 RESID 133 (Y): CA 63.809 63.809 62.174 1.635 RESID 133 (Y): CB 39.222 39.222 38.500 0.722 RESID 133 (Y): H 8.286 8.286 8.631 -0.345 RESID 134 (L): N 119.448 119.448 120.663 -1.215 RESID 134 (L): HA 3.861 3.861 3.954 -0.093 RESID 134 (L): C 177.704 177.704 178.652 -0.948 RESID 134 (L): CA 59.294 59.294 58.019 1.275 RESID 134 (L): CB 42.794 42.794 41.531 1.263 RESID 134 (L): H 8.719 8.719 8.566 0.153 RESID 135 (N): N 116.570 116.570 117.187 -0.617 RESID 135 (N): HA 4.351 4.351 4.397 -0.046 RESID 135 (N): C 176.527 176.527 177.024 -0.497 RESID 135 (N): CA 56.669 56.669 56.764 -0.095 RESID 135 (N): CB 39.248 39.248 38.437 0.811 RESID 135 (N): H 8.496 8.496 8.693 -0.197 RESID 136 (D): N 115.542 115.542 117.190 -1.648 RESID 136 (D): HA 4.359 4.359 4.589 -0.230 RESID 136 (D): C 177.386 177.386 177.849 -0.463 RESID 136 (D): CA 56.382 56.382 56.457 -0.075 RESID 136 (D): CB 40.841 40.841 41.768 -0.927 RESID 136 (D): H 8.573 8.573 8.374 0.199 RESID 137 (H): N 113.432 113.432 117.249 -3.817 RESID 137 (H): HA 4.582 4.582 4.544 0.038 RESID 137 (H): C 175.878 175.878 177.073 -1.195 RESID 137 (H): CA 56.628 56.628 58.896 -2.268 RESID 137 (H): CB 30.913 30.913 30.508 0.405 RESID 137 (H): H 7.957 7.957 8.080 -0.123 RESID 138 (L): N 117.772 117.772 120.342 -2.570 RESID 138 (L): HA 4.454 4.454 4.357 0.097 RESID 138 (L): C 177.099 177.099 178.466 -1.367 RESID 138 (L): CA 55.938 55.938 56.766 -0.828 RESID 138 (L): CB 43.158 43.158 41.959 1.199 RESID 138 (L): H 7.235 7.235 7.830 -0.595 RESID 139 (E): N 121.781 121.781 120.235 1.546 RESID 139 (E): HA 4.278 4.278 3.928 0.350 RESID 139 (E): CA 60.970 60.970 61.943 -0.973 RESID 139 (E): CB 27.733 27.733 28.107 -0.374 RESID 139 (E): H 8.691 8.691 8.693 -0.002 RESID 140 (P): HA 4.213 4.213 4.150 0.063 RESID 140 (P): C 179.202 179.202 178.518 0.684 RESID 140 (P): CA 66.515 66.515 65.814 0.701 RESID 140 (P): CB 30.826 30.826 31.224 -0.398 RESID 141 (W): N 117.988 117.988 117.724 0.264 RESID 141 (W): HA 3.845 3.845 4.282 -0.437 RESID 141 (W): C 179.330 179.330 178.719 0.611 RESID 141 (W): CA 62.305 62.305 60.953 1.352 RESID 141 (W): CB 28.901 28.901 28.916 -0.015 RESID 141 (W): H 7.126 7.126 7.638 -0.512 RESID 142 (I): N 122.780 122.780 119.061 3.719 RESID 142 (I): HA 2.866 2.866 3.303 -0.437 RESID 142 (I): C 179.071 179.071 178.357 0.714 RESID 142 (I): CA 66.268 66.268 65.573 0.695 RESID 142 (I): CB 38.412 38.412 37.234 1.178 RESID 142 (I): H 8.451 8.451 8.276 0.175 RESID 143 (Q): N 116.654 116.654 117.215 -0.561 RESID 143 (Q): HA 3.921 3.921 4.095 -0.174 RESID 143 (Q): C 179.269 179.269 179.375 -0.106 RESID 143 (Q): CA 58.567 58.567 58.273 0.294 RESID 143 (Q): CB 28.166 28.166 27.582 0.584 RESID 143 (Q): H 8.579 8.579 7.988 0.591 RESID 144 (E): N 119.086 119.086 119.602 -0.516 RESID 144 (E): HA 4.118 4.118 4.124 -0.006 RESID 144 (E): C 176.687 176.687 177.417 -0.730 RESID 144 (E): CA 57.752 57.752 58.597 -0.845 RESID 144 (E): CB 30.029 30.029 29.056 0.973 RESID 144 (E): H 7.515 7.515 7.957 -0.442 RESID 145 (N): N 117.324 117.324 114.654 2.670 RESID 145 (N): HA 4.480 4.480 4.974 -0.494 RESID 145 (N): C 173.814 173.814 175.036 -1.222 RESID 145 (N): CA 53.672 53.672 53.254 0.418 RESID 145 (N): CB 38.365 38.365 39.707 -1.342 RESID 145 (N): H 7.157 7.157 7.744 -0.587 RESID 146 (G): N 105.257 105.257 106.377 -1.120 RESID 146 (G): C 176.096 176.096 174.442 1.654 RESID 146 (G): CA 45.781 45.781 45.045 0.736 RESID 146 (G): H 7.477 7.477 7.877 -0.400 RESID 147 (G): N 108.817 108.817 107.713 1.104 RESID 147 (G): C 173.415 173.415 173.399 0.016 RESID 147 (G): CA 44.737 44.737 44.404 0.333 RESID 147 (G): H 8.591 8.591 7.848 0.743 RESID 148 (W): N 118.448 118.448 121.370 -2.922 RESID 148 (W): HA 4.475 4.475 4.311 0.164 RESID 148 (W): C 178.505 178.505 177.314 1.191 RESID 148 (W): CA 60.582 60.582 61.156 -0.574 RESID 148 (W): CB 29.869 29.869 29.726 0.143 RESID 148 (W): H 8.760 8.760 8.607 0.153 RESID 149 (D): N 118.019 118.019 116.788 1.231 RESID 149 (D): HA 4.447 4.447 4.413 0.034 RESID 149 (D): C 179.704 179.704 178.604 1.100 RESID 149 (D): CA 57.923 57.923 57.926 -0.003 RESID 149 (D): CB 40.560 40.560 40.621 -0.061 RESID 149 (D): H 8.884 8.884 8.812 0.072 RESID 150 (T): N 117.895 117.895 115.652 2.243 RESID 150 (T): HA 4.013 4.013 4.162 -0.149 RESID 150 (T): C 174.999 174.999 176.666 -1.667 RESID 150 (T): CA 66.716 66.716 66.609 0.107 RESID 150 (T): CB 68.405 68.405 68.841 -0.437 RESID 150 (T): H 7.629 7.629 8.425 -0.796 RESID 151 (F): N 122.344 122.344 122.686 -0.342 RESID 151 (F): HA 3.122 3.122 4.872 -1.750 RESID 151 (F): C 176.998 176.998 177.329 -0.331 RESID 151 (F): CA 62.525 62.525 61.737 0.788 RESID 151 (F): CB 38.307 38.307 38.990 -0.684 RESID 151 (F): H 6.603 6.603 7.624 -1.021 RESID 152 (V): N 118.294 118.294 119.111 -0.817 RESID 152 (V): HA 3.101 3.101 4.123 -1.022 RESID 152 (V): C 178.490 178.490 178.019 0.471 RESID 152 (V): CA 67.028 67.028 66.006 1.022 RESID 152 (V): CB 31.872 31.872 31.971 -0.099 RESID 152 (V): H 8.111 8.111 8.064 0.047 RESID 153 (E): N 121.030 121.030 120.596 0.434 RESID 153 (E): HA 3.919 3.919 4.136 -0.217 RESID 153 (E): C 178.373 178.373 178.101 0.272 RESID 153 (E): CA 59.578 59.578 59.173 0.405 RESID 153 (E): CB 29.661 29.661 29.435 0.226 RESID 153 (E): H 7.620 7.620 8.210 -0.590 RESID 154 (L): N 116.604 116.604 117.805 -1.201 RESID 154 (L): HA 4.047 4.047 4.301 -0.254 RESID 154 (L): C 178.629 178.629 178.264 0.365 RESID 154 (L): CA 56.711 56.711 56.789 -0.078 RESID 154 (L): CB 44.812 44.812 43.054 1.758 RESID 154 (L): H 7.638 7.638 7.675 -0.037 RESID 155 (Y): N 114.594 114.594 118.856 -4.262 RESID 155 (Y): HA 4.191 4.191 4.838 -0.647 RESID 155 (Y): C 176.318 176.318 175.936 0.382 RESID 155 (Y): CA 59.639 59.639 57.022 2.617 RESID 155 (Y): CB 39.265 39.265 39.745 -0.480 RESID 155 (Y): H 8.410 8.410 8.672 -0.262 RESID 156 (G): N 109.181 109.181 107.961 1.220 RESID 156 (G): C 173.651 173.651 173.812 -0.161 RESID 156 (G): CA 45.568 45.568 44.647 0.921 RESID 156 (G): H 8.291 8.291 7.634 0.657 RESID 157 (N): N 118.723 118.723 118.656 0.067 RESID 157 (N): HA 4.643 4.643 4.463 0.180 RESID 157 (N): C 175.375 175.375 175.388 -0.013 RESID 157 (N): CA 53.565 53.565 54.339 -0.774 RESID 157 (N): CB 38.873 38.873 38.916 -0.043 RESID 157 (N): H 8.696 8.696 8.757 -0.061 RESID 158 (N): N 119.472 119.472 124.314 -4.842 RESID 158 (N): HA 4.646 4.646 4.751 -0.105 RESID 158 (N): C 178.083 178.083 175.884 2.199 RESID 158 (N): CA 53.748 53.748 54.267 -0.519 RESID 158 (N): CB 39.095 39.095 38.791 0.304 RESID 158 (N): H 8.624 8.624 8.608 0.016 RESID 159 (A): N 123.431 123.431 124.419 -0.988 RESID 159 (A): HA 4.169 4.169 4.105 0.064 RESID 159 (A): C 175.014 175.014 179.057 -4.043 RESID 159 (A): CA 53.813 53.813 54.944 -1.131 RESID 159 (A): CB 19.155 19.155 18.360 0.795 RESID 159 (A): H 8.122 8.122 8.391 -0.269 RESID 160 (A): N 121.756 121.756 119.950 1.806 RESID 160 (A): HA 4.244 4.244 4.020 0.224 RESID 160 (A): C 177.689 177.689 178.846 -1.157 RESID 160 (A): CA 53.292 53.292 54.831 -1.539 RESID 160 (A): CB 18.921 18.921 18.289 0.632 RESID 160 (A): H 8.267 8.267 8.173 0.094 RESID 161 (A): N 122.470 122.470 121.109 1.361 RESID 161 (A): HA 4.182 4.182 4.000 0.182 RESID 161 (A): C 178.467 178.467 179.824 -1.357 RESID 161 (A): CA 53.662 53.662 54.978 -1.316 RESID 161 (A): CB 19.216 19.216 18.268 0.948 RESID 161 (A): H 8.016 8.016 8.054 -0.038 RESID 162 (E): N 118.796 118.796 117.593 1.203 RESID 162 (E): HA 4.175 4.175 4.017 0.158 RESID 162 (E): C 177.015 177.015 179.163 -2.148 RESID 162 (E): CA 57.700 57.700 58.815 -1.115 RESID 162 (E): CB 29.955 29.955 29.634 0.321 RESID 162 (E): H 8.317 8.317 8.474 -0.157 RESID 163 (S): N 115.527 115.527 116.529 -1.002 RESID 163 (S): HA 4.379 4.379 4.219 0.160 RESID 163 (S): C 174.861 174.861 176.232 -1.371 RESID 163 (S): CA 59.413 59.413 61.463 -2.050 RESID 163 (S): CB 63.569 63.569 63.188 0.381 RESID 163 (S): H 8.153 8.153 7.985 0.168 RESID 164 (R): N 122.191 122.191 118.159 4.032 RESID 164 (R): HA 4.324 4.324 4.402 -0.078 RESID 164 (R): CA 56.755 56.755 55.886 0.869 RESID 164 (R): CB 30.636 30.636 30.234 0.402 RESID 164 (R): H 8.052 8.052 7.804 0.248 RESID 165 (K): N 121.375 121.375 120.609 0.766 RESID 165 (K): HA 4.254 4.254 4.019 0.235 RESID 165 (K): CA 57.334 57.334 59.486 -2.152 RESID 165 (K): CB 32.996 32.996 32.014 0.982 RESID 165 (K): H 8.153 8.153 7.243 0.910 RESID 166 (G): N 109.574 109.574 106.081 3.493 RESID 166 (G): C 176.210 176.210 176.542 -0.332 RESID 166 (G): CA 45.768 45.768 46.889 -1.121 RESID 166 (G): H 8.467 8.467 8.007 0.460 RESID 167 (Q): N 119.816 119.816 120.086 -0.270 RESID 167 (Q): HA 4.315 4.315 3.885 0.430 RESID 167 (Q): CA 56.242 56.242 57.500 -1.258 RESID 167 (Q): CB 29.532 29.532 27.884 1.648 RESID 167 (Q): H 8.156 8.156 8.475 -0.319 RESID 168 (E): N 121.814 121.814 120.725 1.089 RESID 168 (E): HA 4.221 4.221 4.107 0.114 RESID 168 (E): CA 57.379 57.379 58.067 -0.688 RESID 168 (E): CB 30.090 30.090 29.370 0.720 RESID 168 (E): H 8.551 8.551 7.721 0.830 RESID 169 (R): N 121.365 121.365 117.469 3.896 RESID 169 (R): HA 4.424 4.424 4.309 0.115 RESID 169 (R): CA 56.261 56.261 56.090 0.171 RESID 169 (R): CB 30.948 30.948 30.608 0.340 RESID 169 (R): H 8.300 8.300 7.529 0.771 RESID 170 (L): N 123.133 123.133 120.188 2.945 RESID 170 (L): HA 4.305 4.305 4.235 0.070 RESID 170 (L): CA 55.390 55.390 54.100 1.290 RESID 170 (L): CB 42.448 42.448 40.070 2.378 RESID 170 (L): H 8.194 8.194 7.125 1.069 N HA C CA CB H RESID 4 (S): 1.502 0.239 1.007 -0.628 0.320 1.033 RESID 5 (N): 2.770 -0.240 -0.326 0.899 0.353 0.446 RESID 6 (R): -0.410 -0.034 -0.319 1.129 ----- 0.708 RESID 7 (E): -1.864 0.034 0.613 0.149 0.592 0.425 RESID 8 (L): 1.736 0.115 -0.115 0.799 1.806 0.461 RESID 9 (V): 0.871 0.404 2.335 2.072 0.964 0.968 RESID 10 (V): -3.155 -0.130 0.918 -0.239 0.338 0.117 RESID 11 (D): 2.075 -0.030 -0.496 1.692 2.651 -0.193 RESID 12 (F): 0.823 -0.173 0.999 1.973 0.890 1.026 RESID 13 (L): -2.541 0.016 0.657 -0.213 0.259 0.559 RESID 14 (S): -0.873 0.054 0.699 0.738 -0.127 0.183 RESID 15 (Y): 4.694 0.217 1.919 -0.077 -0.219 0.448 RESID 16 (K): 1.056 -0.231 1.512 0.420 -2.500 0.693 RESID 17 (L): -1.815 -0.024 -1.692 0.998 0.031 0.580 RESID 18 (S): 3.393 0.585 2.656 0.251 -0.451 0.451 RESID 19 (Q): 5.179 -0.202 0.353 1.140 0.421 0.083 RESID 20 (K): -1.633 -0.069 -1.877 -1.619 -0.775 -0.419 RESID 21 (G): -1.460 ----- 0.084 0.320 ----- -0.607 RESID 22 (Y): 1.012 0.315 0.700 -1.649 -0.792 -0.438 RESID 23 (S): 0.411 0.141 -0.669 0.888 0.217 -0.252 RESID 24 (W): -0.740 -0.331 -0.348 0.655 1.031 0.134 RESID 25 (S): -3.605 -0.010 -1.003 -1.002 0.324 -0.142 RESID 26 (Q): -0.501 -0.060 -0.064 -0.522 0.379 -0.416 RESID 27 (F): 0.934 -0.045 0.955 0.179 1.116 -0.325 RESID 28 (S): -1.844 0.030 -0.226 0.618 -0.689 -0.029 RESID 29 (D): 3.799 -0.011 -1.261 -0.820 -0.356 0.345 RESID 30 (V): -0.871 0.441 -0.948 -4.398 1.735 0.535 RESID 31 (E): 7.185 -0.185 -0.513 -0.589 1.881 0.059 RESID 32 (E): 1.948 0.118 -1.300 -1.883 0.765 0.469 RESID 33 (N): 5.171 -0.084 0.071 -0.970 -1.155 0.517 RESID 34 (R): 1.659 -0.271 1.880 1.212 -1.535 0.895 RESID 35 (T): 0.480 -0.324 0.455 1.579 0.446 -0.157 RESID 36 (E): -3.186 -0.057 -0.507 -0.564 0.717 -0.600 RESID 37 (A): 3.313 0.034 ----- 0.540 0.260 0.263 RESID 38 (P): ----- 0.084 0.308 0.637 -0.004 ----- RESID 39 (E): 2.803 0.212 1.400 -0.364 0.881 -0.002 RESID 40 (G): 4.721 ----- 0.641 0.993 ----- 1.078 RESID 41 (T): -2.842 0.208 0.107 -1.637 1.028 -0.162 RESID 42 (E): 3.107 0.043 -0.792 -0.212 0.726 0.105 RESID 43 (S): -1.297 0.509 -0.465 -2.080 1.478 0.032 RESID 44 (E): -1.048 0.076 0.000 -0.229 0.508 -0.356 RESID 45 (A): -0.105 -0.154 1.066 0.396 0.296 0.678 RESID 46 (V): -0.282 -0.385 -0.373 0.995 0.517 0.285 RESID 47 (K): -0.232 -0.084 0.261 0.542 0.952 -1.146 RESID 48 (Q): -2.468 -0.286 -0.928 0.835 0.024 0.631 RESID 49 (A): -2.217 -0.096 0.024 0.205 -0.113 -0.227 RESID 50 (L): 1.308 0.002 0.155 0.893 0.660 0.401 RESID 51 (R): 0.938 -0.538 0.642 1.981 1.562 0.563 RESID 52 (E): -3.892 -0.187 1.253 0.546 0.402 0.156 RESID 53 (A): 2.013 0.245 1.099 0.469 0.527 0.243 RESID 54 (G): 0.764 ----- 0.342 -0.134 ----- 0.647 RESID 55 (D): 2.622 -0.231 0.615 0.430 -1.400 0.641 RESID 56 (E): 4.235 -0.076 0.308 0.999 -0.094 0.412 RESID 57 (F): 1.863 -0.532 0.314 2.456 0.019 0.670 RESID 58 (E): -1.313 0.099 -1.040 0.353 0.459 0.551 RESID 59 (L): 3.239 0.182 1.124 0.191 0.780 0.622 RESID 60 (R): -0.682 -0.133 ----- -0.307 0.396 -0.593 RESID 64 (A): 0.943 -0.204 ----- 0.446 0.321 0.265 RESID 65 (F): -5.064 ----- -0.682 ----- -0.020 -0.493 RESID 66 (S): 1.779 0.637 -0.945 -0.604 0.569 -0.593 RESID 67 (D): 1.519 0.220 -1.185 -1.279 -0.168 0.681 RESID 68 (L): 3.493 -0.021 0.895 0.943 1.532 0.799 RESID 69 (T): -1.113 -0.276 1.467 1.190 0.191 1.436 RESID 70 (S): 2.001 0.124 2.644 -0.000 -0.159 -0.094 RESID 71 (Q): -0.411 -0.262 -0.945 0.627 ----- -0.002 RESID 72 (L): -1.841 0.039 ----- -1.095 0.436 -0.684 RESID 73 (H): 4.114 0.143 0.209 -0.167 -0.704 -0.204 RESID 74 (I): -0.976 -0.041 -0.320 -0.478 1.345 0.785 RESID 75 (T): -6.577 0.345 ----- -0.411 0.619 -0.715 RESID 76 (P): ----- 0.185 ----- 3.764 -0.532 ----- RESID 77 (G): ----- ----- -0.736 -1.323 ----- ----- RESID 78 (T): -4.792 0.701 -0.056 -1.874 2.263 -0.453 RESID 79 (A): 0.039 -0.137 -0.116 2.419 2.648 -0.093 RESID 80 (Y): -0.820 -1.534 -0.245 1.409 -1.242 0.961 RESID 81 (Q): 0.304 -0.202 1.158 1.296 -1.038 0.315 RESID 82 (S): -1.824 0.027 -1.732 1.007 -0.234 0.382 RESID 83 (F): 0.792 -0.464 -0.804 3.015 0.510 -0.279 RESID 84 (E): -2.286 0.025 -0.705 -0.668 1.085 0.996 RESID 85 (Q): -0.181 -0.078 0.739 0.456 0.566 0.084 RESID 86 (V): 0.171 -0.446 0.091 2.018 0.954 0.806 RESID 87 (V): -2.819 0.015 -0.055 1.494 0.067 -0.118 RESID 88 (N): -1.472 -0.298 1.143 -1.683 -1.461 0.216 RESID 89 (E): -2.321 -0.010 -1.829 -0.415 0.980 -0.303 RESID 90 (L): 4.765 -0.058 -1.648 1.147 1.104 -0.046 RESID 91 (F): -8.418 0.448 0.294 -2.554 -2.522 -0.582 RESID 92 (R): 2.922 0.488 0.768 1.772 0.287 -1.322 RESID 93 (D): -5.138 0.092 0.583 -1.464 -0.869 0.887 RESID 94 (G): 1.278 ----- -2.873 0.366 ----- -0.236 RESID 95 (V): -4.770 -0.064 -0.633 -1.431 3.881 -0.020 RESID 96 (N): -8.383 -1.090 -0.711 0.954 -0.627 -1.301 RESID 97 (W): -4.504 -0.548 0.926 -1.717 2.285 -0.487 RESID 98 (G): 3.042 ----- 0.650 2.726 ----- -0.037 RESID 99 (R): -2.354 -0.232 -0.619 1.714 1.786 1.070 RESID 100 (I): 1.792 0.232 0.375 2.872 0.113 0.564 RESID 101 (V): 3.327 -0.097 0.574 1.564 0.318 0.568 RESID 102 (A): 0.829 -0.316 -1.595 0.830 2.349 0.892 RESID 103 (F): 2.370 -0.056 -1.308 -1.301 0.925 0.514 RESID 104 (F): 2.876 -1.182 -0.496 4.851 -0.429 1.029 RESID 105 (S): -3.124 0.148 0.604 0.922 0.407 0.072 RESID 106 (F): 1.382 -0.567 -1.818 1.157 -0.311 0.466 RESID 107 (G): -0.833 ----- 0.298 1.271 ----- -0.729 RESID 108 (G): -1.843 ----- -1.350 1.484 ----- 0.246 RESID 109 (A): -0.015 0.079 1.661 0.568 -0.031 0.551 RESID 110 (L): -2.036 -0.435 0.976 -0.223 0.265 0.370 RESID 111 (C): 1.344 -0.228 -1.177 1.363 -0.328 0.311 RESID 112 (V): -0.835 -0.243 -0.619 1.367 0.680 0.535 RESID 113 (E): -1.613 0.249 -0.834 -0.406 0.598 -0.393 RESID 114 (S): -0.468 -0.396 -0.368 1.872 -0.954 -0.123 RESID 115 (V): -1.434 -0.243 -2.374 1.271 0.883 -0.171 RESID 116 (D): -0.274 0.074 0.487 0.553 0.469 -0.293 RESID 117 (K): -2.086 0.088 -0.297 -0.078 0.264 0.365 RESID 118 (E): -2.213 0.176 0.305 0.636 -0.552 -0.221 RESID 119 (M): 3.327 0.226 0.895 -0.319 0.466 0.530 RESID 120 (Q): -0.298 -0.237 0.101 1.694 1.101 0.659 RESID 121 (V): 3.315 0.211 0.726 -0.614 0.573 0.495 RESID 122 (L): -4.568 -0.284 -0.995 -0.860 1.999 0.032 RESID 123 (V): 0.967 -0.196 -1.172 1.020 -0.095 0.215 RESID 124 (S): -2.336 -0.139 0.712 0.416 -0.222 0.875 RESID 125 (R): 0.054 -0.439 -3.814 -0.996 -0.886 -0.681 RESID 126 (I): -1.736 -1.018 0.107 -0.697 0.335 -0.461 RESID 127 (A): -2.481 -0.141 -0.230 -0.106 0.727 -0.361 RESID 128 (A): -1.669 0.273 1.492 0.046 -0.214 -0.374 RESID 129 (W): 3.707 0.507 2.388 -2.541 -0.212 1.444 RESID 130 (M): -0.588 0.052 -0.991 0.616 3.244 0.346 RESID 131 (A): 0.128 -0.065 -0.681 1.116 -0.608 0.093 RESID 132 (T): -1.989 0.026 -0.138 0.102 0.515 0.673 RESID 133 (Y): -1.046 -0.001 1.414 1.635 0.722 -0.345 RESID 134 (L): -1.215 -0.093 -0.948 1.275 1.263 0.153 RESID 135 (N): -0.617 -0.046 -0.497 -0.095 0.811 -0.197 RESID 136 (D): -1.648 -0.230 -0.463 -0.075 -0.927 0.199 RESID 137 (H): -3.817 0.038 -1.195 -2.268 0.405 -0.123 RESID 138 (L): -2.570 0.097 -1.367 -0.828 1.199 -0.595 RESID 139 (E): 1.546 0.350 ----- -0.973 -0.374 -0.002 RESID 140 (P): ----- 0.063 0.684 0.701 -0.398 ----- RESID 141 (W): 0.264 -0.437 0.611 1.352 -0.015 -0.512 RESID 142 (I): 3.719 -0.437 0.714 0.695 1.178 0.175 RESID 143 (Q): -0.561 -0.174 -0.106 0.294 0.584 0.591 RESID 144 (E): -0.516 -0.006 -0.730 -0.845 0.973 -0.442 RESID 145 (N): 2.670 -0.494 -1.222 0.418 -1.342 -0.587 RESID 146 (G): -1.120 ----- 1.654 0.736 ----- -0.400 RESID 147 (G): 1.104 ----- 0.016 0.333 ----- 0.743 RESID 148 (W): -2.922 0.164 1.191 -0.574 0.143 0.153 RESID 149 (D): 1.231 0.034 1.100 -0.003 -0.061 0.072 RESID 150 (T): 2.243 -0.149 -1.667 0.107 -0.437 -0.796 RESID 151 (F): -0.342 -1.750 -0.331 0.788 -0.684 -1.021 RESID 152 (V): -0.817 -1.022 0.471 1.022 -0.099 0.047 RESID 153 (E): 0.434 -0.217 0.272 0.405 0.226 -0.590 RESID 154 (L): -1.201 -0.254 0.365 -0.078 1.758 -0.037 RESID 155 (Y): -4.262 -0.647 0.382 2.617 -0.480 -0.262 RESID 156 (G): 1.220 ----- -0.161 0.921 ----- 0.657 RESID 157 (N): 0.067 0.180 -0.013 -0.774 -0.043 -0.061 RESID 158 (N): -4.842 -0.105 2.199 -0.519 0.304 0.016 RESID 159 (A): -0.988 0.064 -4.043 -1.131 0.795 -0.269 RESID 160 (A): 1.806 0.224 -1.157 -1.539 0.632 0.094 RESID 161 (A): 1.361 0.182 -1.357 -1.316 0.948 -0.038 RESID 162 (E): 1.203 0.158 -2.148 -1.115 0.321 -0.157 RESID 163 (S): -1.002 0.160 -1.371 -2.050 0.381 0.168 RESID 164 (R): 4.032 -0.078 ----- 0.869 0.402 0.248 RESID 165 (K): 0.766 0.235 ----- -2.152 0.982 0.910 RESID 166 (G): 3.493 ----- -0.332 -1.121 ----- 0.460 RESID 167 (Q): -0.270 0.430 ----- -1.258 1.648 -0.319 RESID 168 (E): 1.089 0.114 ----- -0.688 0.720 0.830 RESID 169 (R): 3.896 0.115 ----- 0.171 0.340 0.771 RESID 170 (L): 2.945 0.070 ----- 1.290 2.378 1.069 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 160 Average Difference: 0.024 +/- 2.651 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 176 Average Difference: 0.029 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 152 Average Difference: 0.069 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 164 Average Difference: -0.226 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 151 Average Difference: -0.395 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 160 Average Difference: -0.146 +/- 0.539 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.282 0.093 RESID 3 (Q): C 176.529 176.529 177.548 -1.019 RESID 3 (Q): CA 56.755 56.755 57.279 -0.524 RESID 3 (Q): CB 29.317 29.317 28.183 1.134 RESID 4 (S): N 116.817 116.817 114.243 2.574 RESID 4 (S): HA 4.446 4.446 4.259 0.187 RESID 4 (S): C 176.098 176.098 175.328 0.770 RESID 4 (S): CA 59.147 59.147 60.148 -1.001 RESID 4 (S): CB 63.459 63.459 62.645 0.814 RESID 4 (S): H 8.641 8.641 8.319 0.322 RESID 5 (N): N 122.817 122.817 119.340 3.477 RESID 5 (N): HA 4.036 4.036 4.217 -0.181 RESID 5 (N): C 176.367 176.367 177.108 -0.741 RESID 5 (N): CA 56.222 56.222 54.758 1.464 RESID 5 (N): CB 38.469 38.469 37.656 0.813 RESID 5 (N): H 8.589 8.589 7.674 0.915 RESID 6 (R): N 120.088 120.088 120.281 -0.193 RESID 6 (R): HA 3.920 3.920 4.009 -0.089 RESID 6 (R): C 177.286 177.286 178.089 -0.803 RESID 6 (R): CA 59.911 59.911 59.409 0.502 RESID 6 (R): H 8.230 8.230 7.820 0.410 RESID 7 (E): N 117.907 117.907 119.626 -1.719 RESID 7 (E): HA 3.882 3.882 3.875 0.007 RESID 7 (E): C 179.300 179.300 178.900 0.400 RESID 7 (E): CA 59.466 59.466 59.313 0.153 RESID 7 (E): CB 29.693 29.693 29.027 0.666 RESID 7 (E): H 7.975 7.975 7.584 0.391 RESID 8 (L): N 119.766 119.766 117.703 2.063 RESID 8 (L): HA 3.856 3.856 3.783 0.073 RESID 8 (L): C 178.375 178.375 178.261 0.114 RESID 8 (L): CA 58.251 58.251 57.550 0.701 RESID 8 (L): CB 42.104 42.104 40.681 1.423 RESID 8 (L): H 7.749 7.749 7.435 0.314 RESID 9 (V): N 117.742 117.742 117.230 0.512 RESID 9 (V): HA 3.665 3.665 3.997 -0.332 RESID 9 (V): C 179.838 179.838 177.849 1.989 RESID 9 (V): CA 67.818 67.818 65.368 2.450 RESID 9 (V): CB 32.498 32.498 31.876 0.622 RESID 9 (V): H 7.716 7.716 7.341 0.375 RESID 10 (V): N 117.760 117.760 121.250 -3.490 RESID 10 (V): HA 2.815 2.815 3.427 -0.612 RESID 10 (V): C 178.668 178.668 177.807 0.861 RESID 10 (V): CA 67.110 67.110 67.039 0.071 RESID 10 (V): CB 31.467 31.467 30.392 1.075 RESID 10 (V): H 8.426 8.426 8.620 -0.194 RESID 11 (D): N 121.135 121.135 119.033 2.102 RESID 11 (D): HA 4.064 4.064 4.132 -0.068 RESID 11 (D): C 177.488 177.488 178.561 -1.073 RESID 11 (D): CA 58.996 58.996 57.287 1.709 RESID 11 (D): CB 43.390 43.390 40.758 2.632 RESID 11 (D): H 8.192 8.192 8.272 -0.080 RESID 12 (F): N 120.222 120.222 119.570 0.652 RESID 12 (F): HA 3.963 3.963 4.181 -0.218 RESID 12 (F): C 178.008 178.008 177.055 0.953 RESID 12 (F): CA 63.432 63.432 61.433 1.999 RESID 12 (F): CB 40.081 40.081 39.256 0.825 RESID 12 (F): H 8.246 8.246 7.311 0.935 RESID 13 (L): N 116.847 116.847 120.221 -3.374 RESID 13 (L): HA 3.977 3.977 3.972 0.005 RESID 13 (L): C 179.511 179.511 178.889 0.622 RESID 13 (L): CA 58.421 58.421 58.847 -0.426 RESID 13 (L): CB 41.726 41.726 41.758 -0.031 RESID 13 (L): H 8.918 8.918 8.840 0.078 RESID 14 (S): N 114.271 114.271 114.795 -0.524 RESID 14 (S): HA 4.272 4.272 4.166 0.106 RESID 14 (S): C 177.166 177.166 176.338 0.828 RESID 14 (S): CA 62.926 62.926 61.656 1.270 RESID 14 (S): CB 62.677 62.677 63.162 -0.485 RESID 14 (S): H 8.559 8.559 8.676 -0.117 RESID 15 (Y): N 125.292 125.292 121.298 3.994 RESID 15 (Y): HA 4.389 4.389 4.183 0.206 RESID 15 (Y): C 178.269 178.269 176.779 1.490 RESID 15 (Y): CA 60.215 60.215 61.190 -0.975 RESID 15 (Y): CB 38.151 38.151 38.372 -0.221 RESID 15 (Y): H 8.305 8.305 8.011 0.294 RESID 16 (K): N 120.173 120.173 118.534 1.639 RESID 16 (K): HA 3.804 3.804 4.121 -0.317 RESID 16 (K): C 180.415 180.415 178.761 1.654 RESID 16 (K): CA 57.438 57.438 57.687 -0.249 RESID 16 (K): CB 30.037 30.037 32.384 -2.347 RESID 16 (K): H 8.264 8.264 7.615 0.649 RESID 17 (L): N 118.800 118.800 120.340 -1.540 RESID 17 (L): HA 4.058 4.058 4.226 -0.168 RESID 17 (L): C 177.105 177.105 178.653 -1.548 RESID 17 (L): CA 58.793 58.793 57.654 1.139 RESID 17 (L): CB 41.425 41.425 41.809 -0.384 RESID 17 (L): H 8.693 8.693 8.213 0.479 RESID 18 (S): N 117.762 117.762 114.684 3.078 RESID 18 (S): HA 4.706 4.706 4.091 0.615 RESID 18 (S): C 178.503 178.503 175.915 2.588 RESID 18 (S): CA 61.704 61.704 61.267 0.437 RESID 18 (S): CB 62.859 62.859 63.192 -0.333 RESID 18 (S): H 8.437 8.437 8.485 -0.048 RESID 19 (Q): N 122.817 122.817 117.093 5.724 RESID 19 (Q): HA 4.018 4.018 4.213 -0.195 RESID 19 (Q): C 177.172 177.172 176.619 0.553 RESID 19 (Q): CA 58.499 58.499 57.348 1.151 RESID 19 (Q): CB 28.990 28.990 28.497 0.493 RESID 19 (Q): H 7.652 7.652 7.700 -0.048 RESID 20 (K): N 116.692 116.692 118.092 -1.400 RESID 20 (K): HA 4.425 4.425 4.521 -0.096 RESID 20 (K): C 175.539 175.539 177.362 -1.823 RESID 20 (K): CA 54.153 54.153 55.777 -1.624 RESID 20 (K): CB 32.916 32.916 33.724 -0.808 RESID 20 (K): H 7.266 7.266 7.708 -0.442 RESID 21 (G): N 105.457 105.457 108.241 -2.784 RESID 21 (G): C 174.021 174.021 173.890 0.131 RESID 21 (G): CA 45.456 45.456 45.095 0.361 RESID 21 (G): H 7.589 7.589 8.219 -0.630 RESID 22 (Y): N 119.668 119.668 119.335 0.333 RESID 22 (Y): HA 5.116 5.116 4.818 0.298 RESID 22 (Y): C 175.042 175.042 174.408 0.634 RESID 22 (Y): CA 55.437 55.437 56.624 -1.187 RESID 22 (Y): CB 41.219 41.219 40.985 0.234 RESID 22 (Y): H 7.842 7.842 8.454 -0.612 RESID 23 (S): N 115.031 115.031 115.066 -0.035 RESID 23 (S): HA 4.941 4.941 4.544 0.397 RESID 23 (S): C 174.557 174.557 175.323 -0.766 RESID 23 (S): CA 56.706 56.706 56.334 0.372 RESID 23 (S): CB 65.093 65.093 64.584 0.509 RESID 23 (S): H 8.634 8.634 8.342 0.292 RESID 24 (W): N 127.808 127.808 129.019 -1.211 RESID 24 (W): HA 4.297 4.297 4.601 -0.304 RESID 24 (W): C 176.997 176.997 177.070 -0.073 RESID 24 (W): CA 60.593 60.593 60.502 0.091 RESID 24 (W): CB 30.889 30.889 29.668 1.221 RESID 24 (W): H 9.091 9.091 8.892 0.199 RESID 25 (S): N 111.115 111.115 112.587 -1.472 RESID 25 (S): HA 4.079 4.079 3.284 0.795 RESID 25 (S): C 175.305 175.305 175.114 0.191 RESID 25 (S): CA 60.439 60.439 60.651 -0.213 RESID 25 (S): CB 62.973 62.973 62.335 0.638 RESID 25 (S): H 8.301 8.301 8.061 0.240 RESID 26 (Q): N 119.253 119.253 118.756 0.497 RESID 26 (Q): HA 3.857 3.857 3.891 -0.034 RESID 26 (Q): C 176.318 176.318 176.864 -0.546 RESID 26 (Q): CA 57.258 57.258 57.787 -0.529 RESID 26 (Q): CB 28.738 28.738 28.370 0.367 RESID 26 (Q): H 7.478 7.478 7.688 -0.210 RESID 27 (F): N 115.735 115.735 114.924 0.811 RESID 27 (F): HA 4.603 4.603 4.611 -0.008 RESID 27 (F): C 174.852 174.852 175.600 -0.748 RESID 27 (F): CA 56.468 56.468 57.067 -0.599 RESID 27 (F): CB 40.305 40.305 39.951 0.354 RESID 27 (F): H 7.221 7.221 7.290 -0.069 RESID 28 (S): N 113.528 113.528 115.031 -1.503 RESID 28 (S): HA 4.088 4.088 4.489 -0.401 RESID 28 (S): C 173.632 173.632 173.658 -0.026 RESID 28 (S): CA 57.445 57.445 58.501 -1.056 RESID 28 (S): CB 63.955 63.955 64.368 -0.413 RESID 28 (S): H 7.161 7.161 7.436 -0.275 RESID 29 (D): N 122.859 122.859 122.263 0.596 RESID 29 (D): HA 4.590 4.590 5.171 -0.581 RESID 29 (D): C 176.298 176.298 177.579 -1.281 RESID 29 (D): CA 54.109 54.109 54.088 0.021 RESID 29 (D): CB 41.254 41.254 42.420 -1.166 RESID 29 (D): H 8.356 8.356 8.972 -0.616 RESID 30 (V): N 119.305 119.305 120.147 -0.842 RESID 30 (V): HA 4.093 4.093 3.809 0.284 RESID 30 (V): C 176.189 176.189 177.112 -0.923 RESID 30 (V): CA 62.422 62.422 66.188 -3.766 RESID 30 (V): CB 33.194 33.194 31.177 2.017 RESID 30 (V): H 7.967 7.967 7.357 0.610 RESID 31 (E): N 124.780 124.780 117.832 6.948 RESID 31 (E): HA 4.295 4.295 4.462 -0.167 RESID 31 (E): C 176.499 176.499 177.773 -1.274 RESID 31 (E): CA 56.578 56.578 57.585 -1.007 RESID 31 (E): CB 30.343 30.343 28.823 1.520 RESID 31 (E): H 8.548 8.548 8.385 0.163 RESID 32 (E): N 122.420 122.420 118.674 3.746 RESID 32 (E): HA 4.233 4.233 4.077 0.156 RESID 32 (E): C 176.164 176.164 177.281 -1.117 RESID 32 (E): CA 56.665 56.665 58.650 -1.985 RESID 32 (E): CB 30.498 30.498 29.619 0.879 RESID 32 (E): H 8.457 8.457 8.144 0.313 RESID 33 (N): N 119.783 119.783 114.037 5.746 RESID 33 (N): HA 4.689 4.689 4.800 -0.111 RESID 33 (N): C 174.996 174.996 174.399 0.597 RESID 33 (N): CA 53.396 53.396 53.678 -0.282 RESID 33 (N): CB 38.999 38.999 40.182 -1.183 RESID 33 (N): H 8.529 8.529 7.807 0.722 RESID 34 (R): N 122.217 122.217 119.693 2.524 RESID 34 (R): HA 4.425 4.425 4.653 -0.228 RESID 34 (R): C 176.461 176.461 174.689 1.772 RESID 34 (R): CA 56.149 56.149 54.910 1.239 RESID 34 (R): CB 30.959 30.959 32.872 -1.913 RESID 34 (R): H 8.365 8.365 7.293 1.072 RESID 35 (T): N 115.986 115.986 112.924 3.062 RESID 35 (T): HA 4.328 4.328 4.664 -0.336 RESID 35 (T): C 174.409 174.409 173.817 0.592 RESID 35 (T): CA 62.108 62.108 61.457 0.651 RESID 35 (T): CB 69.854 69.854 69.395 0.459 RESID 35 (T): H 8.300 8.300 8.356 -0.056 RESID 36 (E): N 123.177 123.177 126.252 -3.075 RESID 36 (E): HA 4.311 4.311 4.534 -0.223 RESID 36 (E): C 175.637 175.637 176.187 -0.550 RESID 36 (E): CA 56.354 56.354 56.410 -0.056 RESID 36 (E): CB 30.431 30.431 30.833 -0.402 RESID 36 (E): H 8.423 8.423 8.915 -0.492 RESID 37 (A): N 126.240 126.240 125.099 1.141 RESID 37 (A): HA 4.611 4.611 4.430 0.181 RESID 37 (A): CA 50.603 50.603 50.676 -0.073 RESID 37 (A): CB 18.656 18.656 18.259 0.397 RESID 37 (A): H 8.321 8.321 8.024 0.297 RESID 38 (P): HA 4.427 4.427 4.433 -0.006 RESID 38 (P): C 177.061 177.061 176.903 0.158 RESID 38 (P): CA 63.229 63.229 62.196 1.033 RESID 38 (P): CB 32.216 32.216 32.402 -0.186 RESID 39 (E): N 121.250 121.250 116.057 5.193 RESID 39 (E): HA 4.298 4.298 4.130 0.168 RESID 39 (E): C 177.118 177.118 176.060 1.058 RESID 39 (E): CA 56.993 56.993 57.436 -0.443 RESID 39 (E): CB 30.524 30.524 29.852 0.672 RESID 39 (E): H 8.648 8.648 8.579 0.069 RESID 40 (G): N 110.347 110.347 107.639 2.708 RESID 40 (G): C 174.654 174.654 174.005 0.649 RESID 40 (G): CA 45.645 45.645 44.714 0.931 RESID 40 (G): H 8.533 8.533 7.750 0.783 RESID 41 (T): N 113.025 113.025 116.222 -3.197 RESID 41 (T): HA 4.388 4.388 4.118 0.270 RESID 41 (T): C 175.573 175.573 175.686 -0.113 RESID 41 (T): CA 62.426 62.426 64.602 -2.176 RESID 41 (T): CB 70.005 70.005 69.503 0.502 RESID 41 (T): H 8.229 8.229 8.151 0.078 RESID 42 (E): N 123.335 123.335 120.691 2.644 RESID 42 (E): HA 4.335 4.335 4.300 0.035 RESID 42 (E): C 177.283 177.283 177.590 -0.307 RESID 42 (E): CA 57.760 57.760 58.038 -0.278 RESID 42 (E): CB 29.844 29.844 29.577 0.267 RESID 42 (E): H 8.887 8.887 8.891 -0.004 RESID 43 (S): N 115.443 115.443 117.275 -1.832 RESID 43 (S): HA 4.417 4.417 4.066 0.351 RESID 43 (S): C 175.798 175.798 176.322 -0.524 RESID 43 (S): CA 59.056 59.056 60.845 -1.789 RESID 43 (S): CB 63.783 63.783 62.510 1.273 RESID 43 (S): H 8.468 8.468 8.457 0.011 RESID 44 (E): N 123.106 123.106 123.341 -0.235 RESID 44 (E): HA 3.992 3.992 3.917 0.075 RESID 44 (E): C 177.925 177.925 178.356 -0.431 RESID 44 (E): CA 59.108 59.108 59.707 -0.599 RESID 44 (E): CB 29.565 29.565 29.387 0.178 RESID 44 (E): H 8.282 8.282 8.592 -0.310 RESID 45 (A): N 120.850 120.850 121.076 -0.226 RESID 45 (A): HA 4.147 4.147 4.183 -0.036 RESID 45 (A): C 180.635 180.635 179.850 0.785 RESID 45 (A): CA 55.241 55.241 54.817 0.424 RESID 45 (A): CB 18.716 18.716 18.409 0.307 RESID 45 (A): H 8.233 8.233 7.697 0.536 RESID 46 (V): N 118.913 118.913 119.855 -0.942 RESID 46 (V): HA 3.503 3.503 3.739 -0.236 RESID 46 (V): C 176.771 176.771 178.247 -1.476 RESID 46 (V): CA 66.229 66.229 66.664 -0.435 RESID 46 (V): CB 31.865 31.865 31.308 0.557 RESID 46 (V): H 7.548 7.548 7.445 0.103 RESID 47 (K): N 117.935 117.935 117.884 0.051 RESID 47 (K): HA 3.737 3.737 3.841 -0.104 RESID 47 (K): C 178.951 178.951 179.008 -0.057 RESID 47 (K): CA 59.828 59.828 59.442 0.386 RESID 47 (K): CB 32.573 32.573 31.631 0.942 RESID 47 (K): H 7.456 7.456 8.715 -1.259 RESID 48 (Q): N 116.287 116.287 118.791 -2.504 RESID 48 (Q): HA 3.717 3.717 3.993 -0.276 RESID 48 (Q): C 177.590 177.590 178.615 -1.025 RESID 48 (Q): CA 59.075 59.075 58.371 0.704 RESID 48 (Q): CB 28.165 28.165 28.140 0.025 RESID 48 (Q): H 8.179 8.179 7.697 0.482 RESID 49 (A): N 120.449 120.449 123.394 -2.945 RESID 49 (A): HA 4.267 4.267 4.311 -0.044 RESID 49 (A): C 179.633 179.633 179.631 0.002 RESID 49 (A): CA 55.095 55.095 54.998 0.097 RESID 49 (A): CB 18.769 18.769 18.637 0.132 RESID 49 (A): H 7.814 7.814 8.176 -0.362 RESID 50 (L): N 120.427 120.427 119.649 0.778 RESID 50 (L): HA 4.148 4.148 4.120 0.028 RESID 50 (L): C 179.311 179.311 179.267 0.044 RESID 50 (L): CA 58.647 58.647 58.895 -0.248 RESID 50 (L): CB 42.388 42.388 41.367 1.021 RESID 50 (L): H 8.484 8.484 8.700 -0.216 RESID 51 (R): N 118.902 118.902 116.933 1.969 RESID 51 (R): HA 3.819 3.819 3.813 0.006 RESID 51 (R): C 178.533 178.533 178.362 0.171 RESID 51 (R): CA 61.065 61.065 58.891 2.174 RESID 51 (R): CB 30.927 30.927 29.164 1.763 RESID 51 (R): H 8.254 8.254 7.867 0.387 RESID 52 (E): N 116.705 116.705 120.753 -4.048 RESID 52 (E): HA 4.174 4.174 4.170 0.004 RESID 52 (E): C 180.043 180.043 178.955 1.088 RESID 52 (E): CA 59.602 59.602 59.136 0.466 RESID 52 (E): CB 29.710 29.710 29.447 0.263 RESID 52 (E): H 8.004 8.004 7.621 0.383 RESID 53 (A): N 123.844 123.844 121.567 2.277 RESID 53 (A): HA 4.498 4.498 4.457 0.041 RESID 53 (A): C 181.211 181.211 180.099 1.112 RESID 53 (A): CA 55.332 55.332 54.801 0.531 RESID 53 (A): CB 19.172 19.172 18.671 0.501 RESID 53 (A): H 8.902 8.902 8.816 0.086 RESID 54 (G): N 107.440 107.440 107.121 0.319 RESID 54 (G): C 176.292 176.292 175.889 0.403 RESID 54 (G): CA 47.128 47.128 47.229 -0.101 RESID 54 (G): H 9.226 9.226 8.554 0.672 RESID 55 (D): N 124.089 124.089 121.358 2.731 RESID 55 (D): HA 4.554 4.554 4.648 -0.094 RESID 55 (D): C 179.131 179.131 178.513 0.618 RESID 55 (D): CA 57.971 57.971 57.262 0.709 RESID 55 (D): CB 39.803 39.803 41.182 -1.379 RESID 55 (D): H 8.673 8.673 8.261 0.412 RESID 56 (E): N 121.669 121.669 117.293 4.376 RESID 56 (E): HA 4.173 4.173 4.255 -0.082 RESID 56 (E): C 178.660 178.660 177.629 1.031 RESID 56 (E): CA 59.685 59.685 58.226 1.459 RESID 56 (E): CB 29.569 29.569 29.824 -0.255 RESID 56 (E): H 8.282 8.282 7.811 0.471 RESID 57 (F): N 122.187 122.187 119.637 2.550 RESID 57 (F): HA 4.058 4.058 4.492 -0.434 RESID 57 (F): C 176.939 176.939 177.846 -0.907 RESID 57 (F): CA 62.544 62.544 60.322 2.222 RESID 57 (F): CB 40.424 40.424 40.356 0.068 RESID 57 (F): H 8.700 8.700 7.962 0.738 RESID 58 (E): N 118.258 118.258 119.668 -1.410 RESID 58 (E): HA 3.790 3.790 3.860 -0.070 RESID 58 (E): C 177.688 177.688 178.675 -0.987 RESID 58 (E): CA 59.740 59.740 59.933 -0.193 RESID 58 (E): CB 30.006 30.006 29.288 0.718 RESID 58 (E): H 8.695 8.695 8.376 0.319 RESID 59 (L): N 118.684 118.684 113.900 4.784 RESID 59 (L): HA 4.035 4.035 4.564 -0.529 RESID 59 (L): C 179.379 179.379 178.324 1.055 RESID 59 (L): CA 58.034 58.034 56.014 2.020 RESID 59 (L): CB 42.266 42.266 41.479 0.787 RESID 59 (L): H 7.941 7.941 7.681 0.260 RESID 60 (R): N 117.228 117.228 118.897 -1.669 RESID 60 (R): HA 3.774 3.774 3.948 -0.174 RESID 60 (R): CA 58.716 58.716 58.981 -0.265 RESID 60 (R): CB 30.428 30.428 29.890 0.538 RESID 60 (R): H 7.587 7.587 7.455 0.132 RESID 64 (A): N 121.699 121.699 125.396 -3.697 RESID 64 (A): HA 4.379 4.379 3.837 0.541 RESID 64 (A): CA 53.756 53.756 55.075 -1.319 RESID 64 (A): CB 19.538 19.538 18.212 1.326 RESID 64 (A): H 8.076 8.076 8.115 -0.039 RESID 65 (F): N 115.362 115.362 114.863 0.499 RESID 65 (F): C 176.282 176.282 176.401 -0.119 RESID 65 (F): CB 39.029 39.029 37.996 1.033 RESID 65 (F): H 8.191 8.191 8.093 0.098 RESID 66 (S): N 115.192 115.192 114.286 0.906 RESID 66 (S): HA 4.331 4.331 3.971 0.360 RESID 66 (S): C 175.456 175.456 174.802 0.654 RESID 66 (S): CA 60.574 60.574 59.771 0.803 RESID 66 (S): CB 63.361 63.361 63.956 -0.595 RESID 66 (S): H 7.835 7.835 7.397 0.438 RESID 67 (D): N 124.040 124.040 122.652 1.388 RESID 67 (D): HA 4.658 4.658 4.474 0.184 RESID 67 (D): C 177.566 177.566 178.181 -0.615 RESID 67 (D): CA 55.296 55.296 56.719 -1.423 RESID 67 (D): CB 40.578 40.578 40.861 -0.283 RESID 67 (D): H 8.483 8.483 7.366 1.117 RESID 68 (L): N 122.447 122.447 119.097 3.350 RESID 68 (L): HA 4.033 4.033 4.053 -0.020 RESID 68 (L): C 179.266 179.266 178.104 1.162 RESID 68 (L): CA 58.413 58.413 57.137 1.276 RESID 68 (L): CB 43.054 43.054 41.351 1.703 RESID 68 (L): H 9.025 9.025 8.597 0.428 RESID 69 (T): N 110.572 110.572 111.953 -1.381 RESID 69 (T): HA 3.824 3.824 4.028 -0.204 RESID 69 (T): C 178.068 178.068 176.420 1.648 RESID 69 (T): CA 66.646 66.646 65.394 1.252 RESID 69 (T): CB 68.124 68.124 68.032 0.092 RESID 69 (T): H 9.007 9.007 7.617 1.391 RESID 70 (S): N 117.644 117.644 117.012 0.632 RESID 70 (S): HA 4.345 4.345 4.025 0.320 RESID 70 (S): C 178.468 178.468 176.144 2.324 RESID 70 (S): CA 61.140 61.140 61.153 -0.013 RESID 70 (S): CB 62.779 62.779 63.022 -0.243 RESID 70 (S): H 7.771 7.771 7.699 0.072 RESID 71 (Q): N 119.347 119.347 118.849 0.498 RESID 71 (Q): HA 4.030 4.030 4.144 -0.114 RESID 71 (Q): C 177.013 177.013 177.934 -0.921 RESID 71 (Q): CA 58.318 58.318 58.177 0.141 RESID 71 (Q): H 7.937 7.937 7.908 0.029 RESID 72 (L): N 115.012 115.012 115.194 -0.182 RESID 72 (L): HA 4.327 4.327 4.343 -0.016 RESID 72 (L): CA 54.491 54.491 55.693 -1.202 RESID 72 (L): CB 42.493 42.493 42.974 -0.481 RESID 72 (L): H 7.715 7.715 7.575 0.140 RESID 73 (H): N 118.079 118.079 116.737 1.342 RESID 73 (H): HA 4.337 4.337 4.238 0.099 RESID 73 (H): C 174.826 174.826 174.151 0.675 RESID 73 (H): CA 56.188 56.188 56.350 -0.162 RESID 73 (H): CB 27.203 27.203 27.696 -0.493 RESID 73 (H): H 7.586 7.586 8.155 -0.569 RESID 74 (I): N 118.488 118.488 121.574 -3.086 RESID 74 (I): HA 3.878 3.878 4.098 -0.220 RESID 74 (I): C 175.446 175.446 175.197 0.249 RESID 74 (I): CA 62.196 62.196 62.533 -0.337 RESID 74 (I): CB 37.714 37.714 36.888 0.826 RESID 74 (I): H 8.404 8.404 7.555 0.849 RESID 75 (T): N 115.051 115.051 122.861 -7.810 RESID 75 (T): HA 4.981 4.981 4.885 0.096 RESID 75 (T): CA 59.156 59.156 58.786 0.370 RESID 75 (T): CB 71.031 71.031 70.621 0.410 RESID 75 (T): H 7.299 7.299 8.222 -0.923 RESID 76 (P): HA 4.377 4.377 4.208 0.169 RESID 76 (P): CA 67.039 67.039 63.308 3.731 RESID 76 (P): CB 31.560 31.560 32.093 -0.533 RESID 77 (G): C 175.290 175.290 176.092 -0.802 RESID 77 (G): CA 46.132 46.132 47.518 -1.386 RESID 78 (T): N 108.623 108.623 113.221 -4.598 RESID 78 (T): HA 4.875 4.875 4.243 0.632 RESID 78 (T): C 175.811 175.811 175.498 0.313 RESID 78 (T): CA 61.607 61.607 63.436 -1.829 RESID 78 (T): CB 69.835 69.835 67.625 2.210 RESID 78 (T): H 7.625 7.625 8.051 -0.426 RESID 79 (A): N 125.564 125.564 124.803 0.761 RESID 79 (A): HA 4.121 4.121 4.303 -0.182 RESID 79 (A): C 177.751 177.751 177.997 -0.246 RESID 79 (A): CA 56.441 56.441 53.994 2.447 RESID 79 (A): CB 20.440 20.440 18.070 2.370 RESID 79 (A): H 7.846 7.846 8.332 -0.486 RESID 80 (Y): N 117.955 117.955 118.687 -0.732 RESID 80 (Y): HA 2.830 2.830 4.433 -1.603 RESID 80 (Y): C 176.599 176.599 176.513 0.086 RESID 80 (Y): CA 61.652 61.652 60.163 1.489 RESID 80 (Y): CB 37.164 37.164 38.531 -1.367 RESID 80 (Y): H 8.873 8.873 8.129 0.744 RESID 81 (Q): N 117.800 117.800 117.198 0.602 RESID 81 (Q): HA 3.835 3.835 4.038 -0.203 RESID 81 (Q): C 179.282 179.282 177.921 1.361 RESID 81 (Q): CA 59.293 59.293 58.114 1.179 RESID 81 (Q): CB 28.164 28.164 29.160 -0.996 RESID 81 (Q): H 8.079 8.079 7.451 0.628 RESID 82 (S): N 115.757 115.757 117.406 -1.649 RESID 82 (S): HA 4.281 4.281 4.206 0.075 RESID 82 (S): C 174.492 174.492 176.166 -1.674 RESID 82 (S): CA 62.989 62.989 61.757 1.232 RESID 82 (S): CB 63.270 63.270 63.377 -0.107 RESID 82 (S): H 7.853 7.853 7.498 0.355 RESID 83 (F): N 122.569 122.569 122.304 0.265 RESID 83 (F): HA 3.929 3.929 4.009 -0.080 RESID 83 (F): C 175.544 175.544 176.523 -0.979 RESID 83 (F): CA 62.815 62.815 59.385 3.430 RESID 83 (F): CB 39.957 39.957 39.161 0.796 RESID 83 (F): H 8.462 8.462 8.705 -0.243 RESID 84 (E): N 117.917 117.917 119.451 -1.534 RESID 84 (E): HA 3.473 3.473 3.370 0.103 RESID 84 (E): C 177.756 177.756 178.356 -0.600 RESID 84 (E): CA 59.323 59.323 59.997 -0.674 RESID 84 (E): CB 30.036 30.036 28.769 1.267 RESID 84 (E): H 8.582 8.582 7.819 0.763 RESID 85 (Q): N 116.900 116.900 116.868 0.032 RESID 85 (Q): HA 3.862 3.862 3.895 -0.033 RESID 85 (Q): C 179.119 179.119 178.294 0.825 RESID 85 (Q): CA 59.109 59.109 58.532 0.577 RESID 85 (Q): CB 28.635 28.635 28.307 0.328 RESID 85 (Q): H 7.818 7.818 7.774 0.044 RESID 86 (V): N 118.352 118.352 118.567 -0.215 RESID 86 (V): HA 3.218 3.218 3.571 -0.353 RESID 86 (V): C 177.648 177.648 177.073 0.575 RESID 86 (V): CA 66.665 66.665 64.892 1.773 RESID 86 (V): CB 31.716 31.716 30.925 0.791 RESID 86 (V): H 7.657 7.657 6.782 0.875 RESID 87 (V): N 116.931 116.931 119.493 -2.562 RESID 87 (V): HA 3.153 3.153 3.175 -0.022 RESID 87 (V): C 176.859 176.859 177.019 -0.160 RESID 87 (V): CA 66.671 66.671 65.587 1.085 RESID 87 (V): CB 31.137 31.137 30.979 0.158 RESID 87 (V): H 7.916 7.916 7.697 0.219 RESID 88 (N): N 116.208 116.208 118.357 -2.149 RESID 88 (N): HA 4.319 4.319 4.700 -0.381 RESID 88 (N): C 178.461 178.461 177.190 1.271 RESID 88 (N): CA 55.193 55.193 57.195 -2.002 RESID 88 (N): CB 37.556 37.556 38.502 -0.946 RESID 88 (N): H 8.230 8.230 8.283 -0.053 RESID 89 (E): N 118.588 118.588 120.337 -1.749 RESID 89 (E): HA 4.026 4.026 3.940 0.086 RESID 89 (E): C 177.343 177.343 178.712 -1.369 RESID 89 (E): CA 58.465 58.465 58.814 -0.349 RESID 89 (E): CB 29.973 29.973 28.605 1.368 RESID 89 (E): H 7.160 7.160 7.426 -0.266 RESID 90 (L): N 123.828 123.828 119.035 4.793 RESID 90 (L): HA 3.659 3.659 3.992 -0.333 RESID 90 (L): C 175.771 175.771 177.374 -1.603 RESID 90 (L): CA 57.819 57.819 56.998 0.821 RESID 90 (L): CB 42.350 42.350 42.017 0.333 RESID 90 (L): H 8.101 8.101 8.016 0.085 RESID 91 (F): N 108.652 108.652 115.251 -6.599 RESID 91 (F): HA 5.145 5.145 4.253 0.892 RESID 91 (F): C 177.362 177.362 176.139 1.223 RESID 91 (F): CA 56.742 56.742 58.105 -1.363 RESID 91 (F): CB 38.619 38.619 39.949 -1.330 RESID 91 (F): H 6.874 6.874 7.334 -0.460 RESID 92 (R): N 123.523 123.523 118.847 4.676 RESID 92 (R): HA 3.890 3.890 3.626 0.264 RESID 92 (R): C 177.644 177.644 176.755 0.889 RESID 92 (R): CA 60.208 60.208 57.857 2.351 RESID 92 (R): CB 29.894 29.894 30.038 -0.144 RESID 92 (R): H 7.316 7.316 7.399 -0.083 RESID 93 (D): N 113.434 113.434 119.698 -6.264 RESID 93 (D): HA 4.785 4.785 4.654 0.131 RESID 93 (D): C 175.715 175.715 174.701 1.014 RESID 93 (D): CA 52.755 52.755 53.330 -0.575 RESID 93 (D): CB 40.286 40.286 41.107 -0.821 RESID 93 (D): H 8.421 8.421 7.570 0.851 RESID 94 (G): N 107.775 107.775 107.704 0.071 RESID 94 (G): C 170.498 170.498 173.654 -3.156 RESID 94 (G): CA 44.900 44.900 44.343 0.557 RESID 94 (G): H 7.223 7.223 7.565 -0.342 RESID 95 (V): N 116.918 116.918 121.283 -4.365 RESID 95 (V): HA 3.629 3.629 3.642 -0.013 RESID 95 (V): C 174.179 174.179 174.828 -0.649 RESID 95 (V): CA 61.713 61.713 62.386 -0.673 RESID 95 (V): CB 34.267 34.267 29.187 5.080 RESID 95 (V): H 7.787 7.787 7.867 -0.080 RESID 96 (N): N 115.062 115.062 123.870 -8.808 RESID 96 (N): HA 3.972 3.972 5.044 -1.072 RESID 96 (N): C 174.675 174.675 176.569 -1.894 RESID 96 (N): CA 52.336 52.336 51.317 1.019 RESID 96 (N): CB 39.769 39.769 41.338 -1.569 RESID 96 (N): H 6.260 6.260 7.569 -1.309 RESID 97 (W): N 118.322 118.322 121.186 -2.864 RESID 97 (W): HA 3.820 3.820 4.422 -0.602 RESID 97 (W): C 178.521 178.521 178.289 0.232 RESID 97 (W): CA 60.648 60.648 61.189 -0.541 RESID 97 (W): CB 31.880 31.880 29.325 2.555 RESID 97 (W): H 8.209 8.209 8.923 -0.714 RESID 98 (G): N 107.029 107.029 106.028 1.001 RESID 98 (G): C 176.745 176.745 175.776 0.969 RESID 98 (G): CA 47.736 47.736 46.430 1.306 RESID 98 (G): H 8.659 8.659 8.590 0.069 RESID 99 (R): N 120.209 120.209 119.843 0.366 RESID 99 (R): HA 3.772 3.772 3.898 -0.126 RESID 99 (R): C 177.862 177.862 177.975 -0.113 RESID 99 (R): CA 60.009 60.009 58.192 1.817 RESID 99 (R): CB 31.624 31.624 29.065 2.559 RESID 99 (R): H 8.456 8.456 7.930 0.526 RESID 100 (I): N 120.631 120.631 119.565 1.066 RESID 100 (I): HA 3.957 3.957 3.790 0.167 RESID 100 (I): C 177.971 177.971 177.988 -0.017 RESID 100 (I): CA 67.558 67.558 64.993 2.565 RESID 100 (I): CB 37.609 37.609 37.849 -0.239 RESID 100 (I): H 7.877 7.877 7.360 0.517 RESID 101 (V): N 122.801 122.801 119.862 2.939 RESID 101 (V): HA 3.428 3.428 3.809 -0.381 RESID 101 (V): C 178.379 178.379 177.569 0.810 RESID 101 (V): CA 68.274 68.274 66.271 2.003 RESID 101 (V): CB 31.354 31.354 30.814 0.540 RESID 101 (V): H 8.473 8.473 7.393 1.080 RESID 102 (A): N 123.570 123.570 123.751 -0.181 RESID 102 (A): HA 2.861 2.861 3.562 -0.701 RESID 102 (A): C 177.551 177.551 179.055 -1.504 RESID 102 (A): CA 55.180 55.180 54.340 0.840 RESID 102 (A): CB 19.385 19.385 17.053 2.332 RESID 102 (A): H 8.161 8.161 7.717 0.444 RESID 103 (F): N 119.592 119.592 120.182 -0.590 RESID 103 (F): HA 3.928 3.928 4.017 -0.089 RESID 103 (F): C 176.397 176.397 176.742 -0.345 RESID 103 (F): CA 61.015 61.015 61.650 -0.635 RESID 103 (F): CB 39.026 39.026 38.741 0.285 RESID 103 (F): H 8.214 8.214 7.924 0.290 RESID 104 (F): N 119.761 119.761 117.151 2.610 RESID 104 (F): HA 3.392 3.392 3.882 -0.490 RESID 104 (F): C 177.642 177.642 177.478 0.164 RESID 104 (F): CA 63.021 63.021 60.593 2.428 RESID 104 (F): CB 37.279 37.279 37.914 -0.635 RESID 104 (F): H 8.273 8.273 7.736 0.537 RESID 105 (S): N 114.438 114.438 117.221 -2.783 RESID 105 (S): HA 4.451 4.451 4.203 0.248 RESID 105 (S): C 177.361 177.361 176.722 0.639 RESID 105 (S): CA 63.513 63.513 62.059 1.454 RESID 105 (S): CB 63.541 63.541 62.990 0.551 RESID 105 (S): H 8.561 8.561 8.340 0.221 RESID 106 (F): N 123.952 123.952 122.097 1.855 RESID 106 (F): HA 4.243 4.243 4.603 -0.360 RESID 106 (F): C 175.910 175.910 177.831 -1.921 RESID 106 (F): CA 60.766 60.766 60.786 -0.020 RESID 106 (F): CB 39.252 39.252 39.505 -0.253 RESID 106 (F): H 9.080 9.080 8.956 0.124 RESID 107 (G): N 106.596 106.596 107.161 -0.565 RESID 107 (G): C 176.343 176.343 176.003 0.340 RESID 107 (G): CA 48.122 48.122 46.664 1.458 RESID 107 (G): H 8.066 8.066 8.240 -0.174 RESID 108 (G): N 107.141 107.141 108.888 -1.747 RESID 108 (G): C 174.278 174.278 175.632 -1.354 RESID 108 (G): CA 47.982 47.982 46.453 1.529 RESID 108 (G): H 8.920 8.920 8.548 0.372 RESID 109 (A): N 124.542 124.542 124.193 0.349 RESID 109 (A): HA 4.177 4.177 4.173 0.004 RESID 109 (A): C 180.616 180.616 178.701 1.915 RESID 109 (A): CA 55.013 55.013 54.763 0.250 RESID 109 (A): CB 18.530 18.530 18.579 -0.049 RESID 109 (A): H 8.203 8.203 7.672 0.531 RESID 110 (L): N 118.736 118.736 121.109 -2.373 RESID 110 (L): HA 3.827 3.827 4.466 -0.639 RESID 110 (L): C 179.522 179.522 178.859 0.663 RESID 110 (L): CA 57.497 57.497 57.329 0.168 RESID 110 (L): CB 42.141 42.141 40.553 1.587 RESID 110 (L): H 8.374 8.374 8.338 0.036 RESID 111 (C): N 119.289 119.289 118.758 0.531 RESID 111 (C): HA 3.768 3.768 3.929 -0.161 RESID 111 (C): C 175.619 175.619 176.991 -1.372 RESID 111 (C): CA 64.636 64.636 63.626 1.010 RESID 111 (C): CB 26.766 26.766 27.252 -0.486 RESID 111 (C): H 8.229 8.229 7.871 0.358 RESID 112 (V): N 118.073 118.073 119.555 -1.482 RESID 112 (V): HA 3.404 3.404 3.482 -0.078 RESID 112 (V): C 177.553 177.553 177.818 -0.265 RESID 112 (V): CA 67.345 67.345 66.542 0.803 RESID 112 (V): CB 32.017 32.017 31.816 0.201 RESID 112 (V): H 7.997 7.997 7.448 0.549 RESID 113 (E): N 119.385 119.385 119.979 -0.594 RESID 113 (E): HA 4.131 4.131 3.906 0.225 RESID 113 (E): C 178.344 178.344 178.999 -0.655 RESID 113 (E): CA 59.523 59.523 59.786 -0.263 RESID 113 (E): CB 29.702 29.702 29.286 0.416 RESID 113 (E): H 8.224 8.224 8.840 -0.616 RESID 114 (S): N 113.849 113.849 115.045 -1.196 RESID 114 (S): HA 3.837 3.837 4.262 -0.425 RESID 114 (S): C 175.558 175.558 176.105 -0.547 RESID 114 (S): CA 63.694 63.694 61.904 1.790 RESID 114 (S): CB 62.035 62.035 63.162 -1.127 RESID 114 (S): H 7.843 7.843 7.716 0.127 RESID 115 (V): N 121.112 121.112 122.391 -1.279 RESID 115 (V): HA 3.165 3.165 3.353 -0.188 RESID 115 (V): C 175.578 175.578 177.749 -2.171 RESID 115 (V): CA 66.823 66.823 66.483 0.340 RESID 115 (V): CB 31.518 31.518 31.071 0.447 RESID 115 (V): H 7.258 7.258 7.732 -0.474 RESID 116 (D): N 122.079 122.079 121.754 0.325 RESID 116 (D): HA 4.394 4.394 4.281 0.113 RESID 116 (D): C 177.940 177.940 176.989 0.951 RESID 116 (D): CA 57.524 57.524 57.134 0.390 RESID 116 (D): CB 41.438 41.438 40.833 0.605 RESID 116 (D): H 8.130 8.130 8.549 -0.419 RESID 117 (K): N 115.679 115.679 117.718 -2.039 RESID 117 (K): HA 4.457 4.457 4.340 0.117 RESID 117 (K): C 175.154 175.154 175.304 -0.150 RESID 117 (K): CA 55.119 55.119 55.187 -0.068 RESID 117 (K): CB 31.742 31.742 31.419 0.323 RESID 117 (K): H 7.784 7.784 7.553 0.231 RESID 118 (E): N 113.466 113.466 114.641 -1.175 RESID 118 (E): HA 4.017 4.017 3.856 0.161 RESID 118 (E): C 176.099 176.099 175.673 0.426 RESID 118 (E): CA 58.048 58.048 57.459 0.589 RESID 118 (E): CB 26.576 26.576 27.034 -0.458 RESID 118 (E): H 7.853 7.853 7.971 -0.118 RESID 119 (M): N 119.276 119.276 117.314 1.962 RESID 119 (M): HA 4.835 4.835 4.645 0.190 RESID 119 (M): C 176.788 176.788 176.574 0.214 RESID 119 (M): CA 53.897 53.897 54.363 -0.466 RESID 119 (M): CB 33.223 33.223 32.778 0.445 RESID 119 (M): H 8.730 8.730 8.294 0.436 RESID 120 (Q): N 119.394 119.394 119.348 0.046 RESID 120 (Q): HA 3.458 3.458 3.759 -0.301 RESID 120 (Q): C 177.221 177.221 177.530 -0.309 RESID 120 (Q): CA 60.119 60.119 58.502 1.617 RESID 120 (Q): CB 27.740 27.740 27.140 0.600 RESID 120 (Q): H 8.922 8.922 8.307 0.615 RESID 121 (V): N 118.291 118.291 114.507 3.784 RESID 121 (V): HA 4.065 4.065 3.884 0.181 RESID 121 (V): C 177.440 177.440 176.919 0.521 RESID 121 (V): CA 63.567 63.567 64.295 -0.728 RESID 121 (V): CB 31.508 31.508 31.533 -0.025 RESID 121 (V): H 7.959 7.959 7.563 0.396 RESID 122 (L): N 116.050 116.050 120.229 -4.179 RESID 122 (L): HA 3.890 3.890 4.179 -0.289 RESID 122 (L): C 177.909 177.909 179.017 -1.108 RESID 122 (L): CA 55.921 55.921 56.932 -1.011 RESID 122 (L): CB 41.909 41.909 40.077 1.832 RESID 122 (L): H 8.003 8.003 8.014 -0.011 RESID 123 (V): N 119.994 119.994 119.913 0.081 RESID 123 (V): HA 3.343 3.343 3.601 -0.258 RESID 123 (V): C 176.881 176.881 178.322 -1.441 RESID 123 (V): CA 68.195 68.195 67.167 1.028 RESID 123 (V): CB 31.126 31.126 30.637 0.489 RESID 123 (V): H 7.433 7.433 7.931 -0.498 RESID 124 (S): N 110.534 110.534 113.287 -2.753 RESID 124 (S): HA 3.924 3.924 4.266 -0.342 RESID 124 (S): C 177.355 177.355 176.893 0.462 RESID 124 (S): CA 61.195 61.195 61.426 -0.231 RESID 124 (S): CB 62.466 62.466 62.707 -0.241 RESID 124 (S): H 8.579 8.579 8.097 0.482 RESID 125 (R): N 121.901 121.901 121.619 0.282 RESID 125 (R): HA 3.604 3.604 3.962 -0.358 RESID 125 (R): C 175.053 175.053 178.743 -3.690 RESID 125 (R): CA 58.541 58.541 59.384 -0.843 RESID 125 (R): CB 29.283 29.283 30.250 -0.967 RESID 125 (R): H 6.537 6.537 7.287 -0.750 RESID 126 (I): N 118.185 118.185 120.113 -1.928 RESID 126 (I): HA 2.754 2.754 3.698 -0.944 RESID 126 (I): C 177.944 177.944 177.842 0.102 RESID 126 (I): CA 65.013 65.013 65.169 -0.156 RESID 126 (I): CB 38.037 38.037 37.521 0.516 RESID 126 (I): H 8.138 8.138 8.604 -0.466 RESID 127 (A): N 118.582 118.582 120.805 -2.223 RESID 127 (A): HA 3.847 3.847 3.946 -0.099 RESID 127 (A): C 179.165 179.165 179.397 -0.232 RESID 127 (A): CA 55.139 55.139 55.197 -0.057 RESID 127 (A): CB 18.756 18.756 17.875 0.881 RESID 127 (A): H 7.372 7.372 7.776 -0.404 RESID 128 (A): N 120.589 120.589 122.123 -1.534 RESID 128 (A): HA 4.181 4.181 3.945 0.236 RESID 128 (A): C 180.820 180.820 179.628 1.192 RESID 128 (A): CA 55.222 55.222 54.976 0.246 RESID 128 (A): CB 17.855 17.855 18.091 -0.236 RESID 128 (A): H 7.119 7.119 7.522 -0.403 RESID 129 (W): N 121.711 121.711 118.322 3.389 RESID 129 (W): HA 4.743 4.743 4.373 0.370 RESID 129 (W): C 181.445 181.445 178.944 2.501 RESID 129 (W): CA 57.997 57.997 60.102 -2.105 RESID 129 (W): CB 28.592 28.592 28.995 -0.403 RESID 129 (W): H 8.934 8.934 7.737 1.197 RESID 130 (M): N 117.930 117.930 119.652 -1.722 RESID 130 (M): HA 4.382 4.382 4.508 -0.126 RESID 130 (M): C 177.758 177.758 178.863 -1.105 RESID 130 (M): CA 60.286 60.286 59.084 1.202 RESID 130 (M): CB 35.403 35.403 31.719 3.684 RESID 130 (M): H 9.051 9.051 8.765 0.286 RESID 131 (A): N 121.765 121.765 121.145 0.620 RESID 131 (A): HA 4.042 4.042 4.265 -0.223 RESID 131 (A): C 179.025 179.025 179.923 -0.898 RESID 131 (A): CA 56.362 56.362 55.236 1.126 RESID 131 (A): CB 17.704 17.704 18.397 -0.693 RESID 131 (A): H 8.563 8.563 8.021 0.542 RESID 132 (T): N 115.132 115.132 117.273 -2.141 RESID 132 (T): HA 4.081 4.081 3.995 0.086 RESID 132 (T): C 176.164 176.164 176.424 -0.260 RESID 132 (T): CA 67.292 67.292 67.710 -0.418 RESID 132 (T): CB 69.246 69.246 69.019 0.227 RESID 132 (T): H 8.756 8.756 8.144 0.612 RESID 133 (Y): N 122.937 122.937 123.340 -0.403 RESID 133 (Y): HA 4.181 4.181 4.287 -0.106 RESID 133 (Y): C 179.166 179.166 177.904 1.262 RESID 133 (Y): CA 63.809 63.809 62.294 1.515 RESID 133 (Y): CB 39.222 39.222 38.572 0.650 RESID 133 (Y): H 8.286 8.286 8.682 -0.396 RESID 134 (L): N 119.448 119.448 120.304 -0.856 RESID 134 (L): HA 3.861 3.861 3.745 0.116 RESID 134 (L): C 177.704 177.704 178.496 -0.792 RESID 134 (L): CA 59.294 59.294 58.180 1.114 RESID 134 (L): CB 42.794 42.794 42.009 0.785 RESID 134 (L): H 8.719 8.719 8.612 0.107 RESID 135 (N): N 116.570 116.570 117.630 -1.060 RESID 135 (N): HA 4.351 4.351 4.475 -0.124 RESID 135 (N): C 176.527 176.527 177.335 -0.808 RESID 135 (N): CA 56.669 56.669 56.695 -0.026 RESID 135 (N): CB 39.248 39.248 38.468 0.780 RESID 135 (N): H 8.496 8.496 8.541 -0.045 RESID 136 (D): N 115.542 115.542 117.650 -2.108 RESID 136 (D): HA 4.359 4.359 4.594 -0.235 RESID 136 (D): C 177.386 177.386 177.483 -0.097 RESID 136 (D): CA 56.382 56.382 56.212 0.170 RESID 136 (D): CB 40.841 40.841 41.673 -0.832 RESID 136 (D): H 8.573 8.573 8.408 0.165 RESID 137 (H): N 113.432 113.432 116.997 -3.565 RESID 137 (H): HA 4.582 4.582 4.543 0.039 RESID 137 (H): C 175.878 175.878 176.955 -1.077 RESID 137 (H): CA 56.628 56.628 59.168 -2.540 RESID 137 (H): CB 30.913 30.913 31.187 -0.274 RESID 137 (H): H 7.957 7.957 7.924 0.033 RESID 138 (L): N 117.772 117.772 119.661 -1.889 RESID 138 (L): HA 4.454 4.454 4.304 0.150 RESID 138 (L): C 177.099 177.099 178.195 -1.096 RESID 138 (L): CA 55.938 55.938 56.614 -0.676 RESID 138 (L): CB 43.158 43.158 42.210 0.948 RESID 138 (L): H 7.235 7.235 7.698 -0.463 RESID 139 (E): N 121.781 121.781 121.070 0.711 RESID 139 (E): HA 4.278 4.278 4.100 0.178 RESID 139 (E): CA 60.970 60.970 62.085 -1.115 RESID 139 (E): CB 27.733 27.733 28.159 -0.426 RESID 139 (E): H 8.691 8.691 8.883 -0.192 RESID 140 (P): HA 4.213 4.213 4.202 0.011 RESID 140 (P): C 179.202 179.202 178.510 0.692 RESID 140 (P): CA 66.515 66.515 65.577 0.938 RESID 140 (P): CB 30.826 30.826 31.170 -0.344 RESID 141 (W): N 117.988 117.988 119.991 -2.003 RESID 141 (W): HA 3.845 3.845 4.222 -0.377 RESID 141 (W): C 179.330 179.330 178.622 0.708 RESID 141 (W): CA 62.305 62.305 60.449 1.856 RESID 141 (W): CB 28.901 28.901 29.176 -0.275 RESID 141 (W): H 7.126 7.126 7.523 -0.397 RESID 142 (I): N 122.780 122.780 118.736 4.044 RESID 142 (I): HA 2.866 2.866 3.278 -0.412 RESID 142 (I): C 179.071 179.071 178.132 0.939 RESID 142 (I): CA 66.268 66.268 65.556 0.711 RESID 142 (I): CB 38.412 38.412 37.331 1.081 RESID 142 (I): H 8.451 8.451 8.708 -0.257 RESID 143 (Q): N 116.654 116.654 116.813 -0.159 RESID 143 (Q): HA 3.921 3.921 3.893 0.028 RESID 143 (Q): C 179.269 179.269 179.351 -0.082 RESID 143 (Q): CA 58.567 58.567 58.331 0.236 RESID 143 (Q): CB 28.166 28.166 27.726 0.440 RESID 143 (Q): H 8.579 8.579 7.779 0.800 RESID 144 (E): N 119.086 119.086 118.988 0.098 RESID 144 (E): HA 4.118 4.118 4.085 0.033 RESID 144 (E): C 176.687 176.687 177.333 -0.646 RESID 144 (E): CA 57.752 57.752 58.334 -0.582 RESID 144 (E): CB 30.029 30.029 28.839 1.190 RESID 144 (E): H 7.515 7.515 7.890 -0.375 RESID 145 (N): N 117.324 117.324 114.790 2.534 RESID 145 (N): HA 4.480 4.480 4.786 -0.306 RESID 145 (N): C 173.814 173.814 175.331 -1.517 RESID 145 (N): CA 53.672 53.672 53.103 0.569 RESID 145 (N): CB 38.365 38.365 39.515 -1.150 RESID 145 (N): H 7.157 7.157 7.880 -0.723 RESID 146 (G): N 105.257 105.257 106.855 -1.598 RESID 146 (G): C 176.096 176.096 174.137 1.959 RESID 146 (G): CA 45.781 45.781 44.892 0.889 RESID 146 (G): H 7.477 7.477 7.679 -0.202 RESID 147 (G): N 108.817 108.817 107.360 1.457 RESID 147 (G): C 173.415 173.415 174.612 -1.197 RESID 147 (G): CA 44.737 44.737 44.441 0.297 RESID 147 (G): H 8.591 8.591 7.528 1.063 RESID 148 (W): N 118.448 118.448 121.662 -3.214 RESID 148 (W): HA 4.475 4.475 4.686 -0.211 RESID 148 (W): C 178.505 178.505 177.656 0.849 RESID 148 (W): CA 60.582 60.582 60.464 0.118 RESID 148 (W): CB 29.869 29.869 29.747 0.122 RESID 148 (W): H 8.760 8.760 8.838 -0.078 RESID 149 (D): N 118.019 118.019 118.119 -0.100 RESID 149 (D): HA 4.447 4.447 4.482 -0.035 RESID 149 (D): C 179.704 179.704 178.341 1.363 RESID 149 (D): CA 57.923 57.923 57.776 0.147 RESID 149 (D): CB 40.560 40.560 40.878 -0.318 RESID 149 (D): H 8.884 8.884 8.860 0.024 RESID 150 (T): N 117.895 117.895 116.220 1.675 RESID 150 (T): HA 4.013 4.013 4.047 -0.034 RESID 150 (T): C 174.999 174.999 176.474 -1.475 RESID 150 (T): CA 66.716 66.716 66.572 0.144 RESID 150 (T): CB 68.405 68.405 68.619 -0.214 RESID 150 (T): H 7.629 7.629 8.295 -0.666 RESID 151 (F): N 122.344 122.344 122.098 0.246 RESID 151 (F): HA 3.122 3.122 4.305 -1.183 RESID 151 (F): C 176.998 176.998 176.840 0.158 RESID 151 (F): CA 62.525 62.525 62.071 0.454 RESID 151 (F): CB 38.307 38.307 38.955 -0.648 RESID 151 (F): H 6.603 6.603 7.834 -1.231 RESID 152 (V): N 118.294 118.294 118.092 0.202 RESID 152 (V): HA 3.101 3.101 3.721 -0.620 RESID 152 (V): C 178.490 178.490 177.487 1.003 RESID 152 (V): CA 67.028 67.028 65.323 1.705 RESID 152 (V): CB 31.872 31.872 31.914 -0.042 RESID 152 (V): H 8.111 8.111 7.490 0.621 RESID 153 (E): N 121.030 121.030 120.235 0.795 RESID 153 (E): HA 3.919 3.919 3.957 -0.038 RESID 153 (E): C 178.373 178.373 178.191 0.182 RESID 153 (E): CA 59.578 59.578 59.107 0.471 RESID 153 (E): CB 29.661 29.661 29.375 0.286 RESID 153 (E): H 7.620 7.620 8.087 -0.467 RESID 154 (L): N 116.604 116.604 117.997 -1.393 RESID 154 (L): HA 4.047 4.047 4.138 -0.091 RESID 154 (L): C 178.629 178.629 178.431 0.198 RESID 154 (L): CA 56.711 56.711 56.943 -0.232 RESID 154 (L): CB 44.812 44.812 42.520 2.292 RESID 154 (L): H 7.638 7.638 7.888 -0.250 RESID 155 (Y): N 114.594 114.594 117.575 -2.981 RESID 155 (Y): HA 4.191 4.191 4.570 -0.379 RESID 155 (Y): C 176.318 176.318 175.389 0.929 RESID 155 (Y): CA 59.639 59.639 56.711 2.928 RESID 155 (Y): CB 39.265 39.265 38.950 0.314 RESID 155 (Y): H 8.410 8.410 8.230 0.180 RESID 156 (G): N 109.181 109.181 107.590 1.591 RESID 156 (G): C 173.651 173.651 173.777 -0.126 RESID 156 (G): CA 45.568 45.568 44.590 0.978 RESID 156 (G): H 8.291 8.291 7.311 0.980 RESID 157 (N): N 118.723 118.723 118.566 0.157 RESID 157 (N): HA 4.643 4.643 4.417 0.227 RESID 157 (N): C 175.375 175.375 176.253 -0.878 RESID 157 (N): CA 53.565 53.565 54.651 -1.086 RESID 157 (N): CB 38.873 38.873 39.540 -0.667 RESID 157 (N): H 8.696 8.696 8.528 0.168 RESID 158 (N): N 119.472 119.472 124.395 -4.923 RESID 158 (N): HA 4.646 4.646 4.411 0.235 RESID 158 (N): C 178.083 178.083 176.957 1.126 RESID 158 (N): CA 53.748 53.748 57.139 -3.392 RESID 158 (N): CB 39.095 39.095 38.489 0.606 RESID 158 (N): H 8.624 8.624 9.121 -0.497 RESID 159 (A): N 123.431 123.431 121.773 1.658 RESID 159 (A): HA 4.169 4.169 4.183 -0.014 RESID 159 (A): C 175.014 175.014 178.658 -3.644 RESID 159 (A): CA 53.813 53.813 54.727 -0.914 RESID 159 (A): CB 19.155 19.155 18.153 1.002 RESID 159 (A): H 8.122 8.122 8.219 -0.097 RESID 160 (A): N 121.756 121.756 120.054 1.702 RESID 160 (A): HA 4.244 4.244 4.264 -0.020 RESID 160 (A): C 177.689 177.689 179.290 -1.601 RESID 160 (A): CA 53.292 53.292 53.945 -0.653 RESID 160 (A): CB 18.921 18.921 18.995 -0.074 RESID 160 (A): H 8.267 8.267 7.699 0.568 RESID 161 (A): N 122.470 122.470 123.221 -0.751 RESID 161 (A): HA 4.182 4.182 3.878 0.304 RESID 161 (A): C 178.467 178.467 179.371 -0.904 RESID 161 (A): CA 53.662 53.662 55.490 -1.828 RESID 161 (A): CB 19.216 19.216 18.544 0.672 RESID 161 (A): H 8.016 8.016 8.136 -0.120 RESID 162 (E): N 118.796 118.796 117.221 1.575 RESID 162 (E): HA 4.175 4.175 3.952 0.223 RESID 162 (E): C 177.015 177.015 178.879 -1.864 RESID 162 (E): CA 57.700 57.700 59.289 -1.589 RESID 162 (E): CB 29.955 29.955 28.916 1.039 RESID 162 (E): H 8.317 8.317 8.880 -0.563 RESID 163 (S): N 115.527 115.527 115.791 -0.264 RESID 163 (S): HA 4.379 4.379 4.263 0.116 RESID 163 (S): C 174.861 174.861 176.501 -1.640 RESID 163 (S): CA 59.413 59.413 60.720 -1.307 RESID 163 (S): CB 63.569 63.569 62.812 0.757 RESID 163 (S): H 8.153 8.153 7.651 0.502 RESID 164 (R): N 122.191 122.191 120.840 1.351 RESID 164 (R): HA 4.324 4.324 4.199 0.125 RESID 164 (R): CA 56.755 56.755 57.846 -1.091 RESID 164 (R): CB 30.636 30.636 30.013 0.623 RESID 164 (R): H 8.052 8.052 7.893 0.159 RESID 165 (K): N 121.375 121.375 120.700 0.675 RESID 165 (K): HA 4.254 4.254 4.120 0.134 RESID 165 (K): CA 57.334 57.334 59.465 -2.131 RESID 165 (K): CB 32.996 32.996 32.233 0.762 RESID 165 (K): H 8.153 8.153 8.323 -0.170 RESID 166 (G): N 109.574 109.574 105.410 4.164 RESID 166 (G): C 176.210 176.210 176.516 -0.306 RESID 166 (G): CA 45.768 45.768 46.551 -0.783 RESID 166 (G): H 8.467 8.467 8.290 0.177 RESID 167 (Q): N 119.816 119.816 120.731 -0.915 RESID 167 (Q): HA 4.315 4.315 4.117 0.198 RESID 167 (Q): CA 56.242 56.242 58.428 -2.186 RESID 167 (Q): CB 29.532 29.532 28.476 1.056 RESID 167 (Q): H 8.156 8.156 7.637 0.519 RESID 168 (E): N 121.814 121.814 118.868 2.946 RESID 168 (E): HA 4.221 4.221 4.120 0.101 RESID 168 (E): CA 57.379 57.379 56.578 0.801 RESID 168 (E): CB 30.090 30.090 28.945 1.145 RESID 168 (E): H 8.551 8.551 8.111 0.440 RESID 169 (R): N 121.365 121.365 118.941 2.424 RESID 169 (R): HA 4.424 4.424 4.239 0.185 RESID 169 (R): CA 56.261 56.261 57.697 -1.436 RESID 169 (R): CB 30.948 30.948 30.116 0.833 RESID 169 (R): H 8.300 8.300 7.352 0.948 RESID 170 (L): N 123.133 123.133 118.691 4.442 RESID 170 (L): HA 4.305 4.305 4.414 -0.109 RESID 170 (L): CA 55.390 55.390 55.207 0.183 RESID 170 (L): CB 42.448 42.448 42.000 0.448 RESID 170 (L): H 8.194 8.194 7.516 0.678 N HA C CA CB H RESID 4 (S): 2.574 0.187 0.770 -1.001 0.814 0.322 RESID 5 (N): 3.477 -0.181 -0.741 1.464 0.813 0.915 RESID 6 (R): -0.193 -0.089 -0.803 0.502 ----- 0.410 RESID 7 (E): -1.719 0.007 0.400 0.153 0.666 0.391 RESID 8 (L): 2.063 0.073 0.114 0.701 1.423 0.314 RESID 9 (V): 0.512 -0.332 1.989 2.450 0.622 0.375 RESID 10 (V): -3.490 -0.612 0.861 0.071 1.075 -0.194 RESID 11 (D): 2.102 -0.068 -1.073 1.709 2.632 -0.080 RESID 12 (F): 0.652 -0.218 0.953 1.999 0.825 0.935 RESID 13 (L): -3.374 0.005 0.622 -0.426 -0.031 0.078 RESID 14 (S): -0.524 0.106 0.828 1.270 -0.485 -0.117 RESID 15 (Y): 3.994 0.206 1.490 -0.975 -0.221 0.294 RESID 16 (K): 1.639 -0.317 1.654 -0.249 -2.347 0.649 RESID 17 (L): -1.540 -0.168 -1.548 1.139 -0.384 0.479 RESID 18 (S): 3.078 0.615 2.588 0.437 -0.333 -0.048 RESID 19 (Q): 5.724 -0.195 0.553 1.151 0.493 -0.048 RESID 20 (K): -1.400 -0.096 -1.823 -1.624 -0.808 -0.442 RESID 21 (G): -2.784 ----- 0.131 0.361 ----- -0.630 RESID 22 (Y): 0.333 0.298 0.634 -1.187 0.234 -0.612 RESID 23 (S): -0.035 0.397 -0.766 0.372 0.509 0.292 RESID 24 (W): -1.211 -0.304 -0.073 0.091 1.221 0.199 RESID 25 (S): -1.472 0.795 0.191 -0.213 0.638 0.240 RESID 26 (Q): 0.497 -0.034 -0.546 -0.529 0.367 -0.210 RESID 27 (F): 0.811 -0.008 -0.748 -0.599 0.354 -0.069 RESID 28 (S): -1.503 -0.401 -0.026 -1.056 -0.413 -0.275 RESID 29 (D): 0.596 -0.581 -1.281 0.021 -1.166 -0.616 RESID 30 (V): -0.842 0.284 -0.923 -3.766 2.017 0.610 RESID 31 (E): 6.948 -0.167 -1.274 -1.007 1.520 0.163 RESID 32 (E): 3.746 0.156 -1.117 -1.985 0.879 0.313 RESID 33 (N): 5.746 -0.111 0.597 -0.282 -1.183 0.722 RESID 34 (R): 2.524 -0.228 1.772 1.239 -1.913 1.072 RESID 35 (T): 3.062 -0.336 0.592 0.651 0.459 -0.056 RESID 36 (E): -3.075 -0.223 -0.550 -0.056 -0.402 -0.492 RESID 37 (A): 1.141 0.181 ----- -0.073 0.397 0.297 RESID 38 (P): ----- -0.006 0.158 1.033 -0.186 ----- RESID 39 (E): 5.193 0.168 1.058 -0.443 0.672 0.069 RESID 40 (G): 2.708 ----- 0.649 0.931 ----- 0.783 RESID 41 (T): -3.197 0.270 -0.113 -2.176 0.502 0.078 RESID 42 (E): 2.644 0.035 -0.307 -0.278 0.267 -0.004 RESID 43 (S): -1.832 0.351 -0.524 -1.789 1.273 0.011 RESID 44 (E): -0.235 0.075 -0.431 -0.599 0.178 -0.310 RESID 45 (A): -0.226 -0.036 0.785 0.424 0.307 0.536 RESID 46 (V): -0.942 -0.236 -1.476 -0.435 0.557 0.103 RESID 47 (K): 0.051 -0.104 -0.057 0.386 0.942 -1.259 RESID 48 (Q): -2.504 -0.276 -1.025 0.704 0.025 0.482 RESID 49 (A): -2.945 -0.044 0.002 0.097 0.132 -0.362 RESID 50 (L): 0.778 0.028 0.044 -0.248 1.021 -0.216 RESID 51 (R): 1.969 0.006 0.171 2.174 1.763 0.387 RESID 52 (E): -4.048 0.004 1.088 0.466 0.263 0.383 RESID 53 (A): 2.277 0.041 1.112 0.531 0.501 0.086 RESID 54 (G): 0.319 ----- 0.403 -0.101 ----- 0.672 RESID 55 (D): 2.731 -0.094 0.618 0.709 -1.379 0.412 RESID 56 (E): 4.376 -0.082 1.031 1.459 -0.255 0.471 RESID 57 (F): 2.550 -0.434 -0.907 2.222 0.068 0.738 RESID 58 (E): -1.410 -0.070 -0.987 -0.193 0.718 0.319 RESID 59 (L): 4.784 -0.529 1.055 2.020 0.787 0.260 RESID 60 (R): -1.669 -0.174 ----- -0.265 0.538 0.132 RESID 64 (A): -3.697 0.541 ----- -1.319 1.326 -0.039 RESID 65 (F): 0.499 ----- -0.119 ----- 1.033 0.098 RESID 66 (S): 0.906 0.360 0.654 0.803 -0.595 0.438 RESID 67 (D): 1.388 0.184 -0.615 -1.423 -0.283 1.117 RESID 68 (L): 3.350 -0.020 1.162 1.276 1.703 0.428 RESID 69 (T): -1.381 -0.204 1.648 1.252 0.092 1.391 RESID 70 (S): 0.632 0.320 2.324 -0.013 -0.243 0.072 RESID 71 (Q): 0.498 -0.114 -0.921 0.141 ----- 0.029 RESID 72 (L): -0.182 -0.016 ----- -1.202 -0.481 0.140 RESID 73 (H): 1.342 0.099 0.675 -0.162 -0.493 -0.569 RESID 74 (I): -3.086 -0.220 0.249 -0.337 0.826 0.849 RESID 75 (T): -7.810 0.096 ----- 0.370 0.410 -0.923 RESID 76 (P): ----- 0.169 ----- 3.731 -0.533 ----- RESID 77 (G): ----- ----- -0.802 -1.386 ----- ----- RESID 78 (T): -4.598 0.632 0.313 -1.829 2.210 -0.426 RESID 79 (A): 0.761 -0.182 -0.246 2.447 2.370 -0.486 RESID 80 (Y): -0.732 -1.603 0.086 1.489 -1.367 0.744 RESID 81 (Q): 0.602 -0.203 1.361 1.179 -0.996 0.628 RESID 82 (S): -1.649 0.075 -1.674 1.232 -0.107 0.355 RESID 83 (F): 0.265 -0.080 -0.979 3.430 0.796 -0.243 RESID 84 (E): -1.534 0.103 -0.600 -0.674 1.267 0.763 RESID 85 (Q): 0.032 -0.033 0.825 0.577 0.328 0.044 RESID 86 (V): -0.215 -0.353 0.575 1.773 0.791 0.875 RESID 87 (V): -2.562 -0.022 -0.160 1.085 0.158 0.219 RESID 88 (N): -2.149 -0.381 1.271 -2.002 -0.946 -0.053 RESID 89 (E): -1.749 0.086 -1.369 -0.349 1.368 -0.266 RESID 90 (L): 4.793 -0.333 -1.603 0.821 0.333 0.085 RESID 91 (F): -6.599 0.892 1.223 -1.363 -1.330 -0.460 RESID 92 (R): 4.676 0.264 0.889 2.351 -0.144 -0.083 RESID 93 (D): -6.264 0.131 1.014 -0.575 -0.821 0.851 RESID 94 (G): 0.071 ----- -3.156 0.557 ----- -0.342 RESID 95 (V): -4.365 -0.013 -0.649 -0.673 5.080 -0.080 RESID 96 (N): -8.808 -1.072 -1.894 1.019 -1.569 -1.309 RESID 97 (W): -2.864 -0.602 0.232 -0.541 2.555 -0.714 RESID 98 (G): 1.001 ----- 0.969 1.306 ----- 0.069 RESID 99 (R): 0.366 -0.126 -0.113 1.817 2.559 0.526 RESID 100 (I): 1.066 0.167 -0.017 2.565 -0.239 0.517 RESID 101 (V): 2.939 -0.381 0.810 2.003 0.540 1.080 RESID 102 (A): -0.181 -0.701 -1.504 0.840 2.332 0.444 RESID 103 (F): -0.590 -0.089 -0.345 -0.635 0.285 0.290 RESID 104 (F): 2.610 -0.490 0.164 2.428 -0.635 0.537 RESID 105 (S): -2.783 0.248 0.639 1.454 0.551 0.221 RESID 106 (F): 1.855 -0.360 -1.921 -0.020 -0.253 0.124 RESID 107 (G): -0.565 ----- 0.340 1.458 ----- -0.174 RESID 108 (G): -1.747 ----- -1.354 1.529 ----- 0.372 RESID 109 (A): 0.349 0.004 1.915 0.250 -0.049 0.531 RESID 110 (L): -2.373 -0.639 0.663 0.168 1.587 0.036 RESID 111 (C): 0.531 -0.161 -1.372 1.010 -0.486 0.358 RESID 112 (V): -1.482 -0.078 -0.265 0.803 0.201 0.549 RESID 113 (E): -0.594 0.225 -0.655 -0.263 0.416 -0.616 RESID 114 (S): -1.196 -0.425 -0.547 1.790 -1.127 0.127 RESID 115 (V): -1.279 -0.188 -2.171 0.340 0.447 -0.474 RESID 116 (D): 0.325 0.113 0.951 0.390 0.605 -0.419 RESID 117 (K): -2.039 0.117 -0.150 -0.068 0.323 0.231 RESID 118 (E): -1.175 0.161 0.426 0.589 -0.458 -0.118 RESID 119 (M): 1.962 0.190 0.214 -0.466 0.445 0.436 RESID 120 (Q): 0.046 -0.301 -0.309 1.617 0.600 0.615 RESID 121 (V): 3.784 0.181 0.521 -0.728 -0.025 0.396 RESID 122 (L): -4.179 -0.289 -1.108 -1.011 1.832 -0.011 RESID 123 (V): 0.081 -0.258 -1.441 1.028 0.489 -0.498 RESID 124 (S): -2.753 -0.342 0.462 -0.231 -0.241 0.482 RESID 125 (R): 0.282 -0.358 -3.690 -0.843 -0.967 -0.750 RESID 126 (I): -1.928 -0.944 0.102 -0.156 0.516 -0.466 RESID 127 (A): -2.223 -0.099 -0.232 -0.057 0.881 -0.404 RESID 128 (A): -1.534 0.236 1.192 0.246 -0.236 -0.403 RESID 129 (W): 3.389 0.370 2.501 -2.105 -0.403 1.197 RESID 130 (M): -1.722 -0.126 -1.105 1.202 3.684 0.286 RESID 131 (A): 0.620 -0.223 -0.898 1.126 -0.693 0.542 RESID 132 (T): -2.141 0.086 -0.260 -0.418 0.227 0.612 RESID 133 (Y): -0.403 -0.106 1.262 1.515 0.650 -0.396 RESID 134 (L): -0.856 0.116 -0.792 1.114 0.785 0.107 RESID 135 (N): -1.060 -0.124 -0.808 -0.026 0.780 -0.045 RESID 136 (D): -2.108 -0.235 -0.097 0.170 -0.832 0.165 RESID 137 (H): -3.565 0.039 -1.077 -2.540 -0.274 0.033 RESID 138 (L): -1.889 0.150 -1.096 -0.676 0.948 -0.463 RESID 139 (E): 0.711 0.178 ----- -1.115 -0.426 -0.192 RESID 140 (P): ----- 0.011 0.692 0.938 -0.344 ----- RESID 141 (W): -2.003 -0.377 0.708 1.856 -0.275 -0.397 RESID 142 (I): 4.044 -0.412 0.939 0.711 1.081 -0.257 RESID 143 (Q): -0.159 0.028 -0.082 0.236 0.440 0.800 RESID 144 (E): 0.098 0.033 -0.646 -0.582 1.190 -0.375 RESID 145 (N): 2.534 -0.306 -1.517 0.569 -1.150 -0.723 RESID 146 (G): -1.598 ----- 1.959 0.889 ----- -0.202 RESID 147 (G): 1.457 ----- -1.197 0.297 ----- 1.063 RESID 148 (W): -3.214 -0.211 0.849 0.118 0.122 -0.078 RESID 149 (D): -0.100 -0.035 1.363 0.147 -0.318 0.024 RESID 150 (T): 1.675 -0.034 -1.475 0.144 -0.214 -0.666 RESID 151 (F): 0.246 -1.183 0.158 0.454 -0.648 -1.231 RESID 152 (V): 0.202 -0.620 1.003 1.705 -0.042 0.621 RESID 153 (E): 0.795 -0.038 0.182 0.471 0.286 -0.467 RESID 154 (L): -1.393 -0.091 0.198 -0.232 2.292 -0.250 RESID 155 (Y): -2.981 -0.379 0.929 2.928 0.314 0.180 RESID 156 (G): 1.591 ----- -0.126 0.978 ----- 0.980 RESID 157 (N): 0.157 0.227 -0.878 -1.086 -0.667 0.168 RESID 158 (N): -4.923 0.235 1.126 -3.392 0.606 -0.497 RESID 159 (A): 1.658 -0.014 -3.644 -0.914 1.002 -0.097 RESID 160 (A): 1.702 -0.020 -1.601 -0.653 -0.074 0.568 RESID 161 (A): -0.751 0.304 -0.904 -1.828 0.672 -0.120 RESID 162 (E): 1.575 0.223 -1.864 -1.589 1.039 -0.563 RESID 163 (S): -0.264 0.116 -1.640 -1.307 0.757 0.502 RESID 164 (R): 1.351 0.125 ----- -1.091 0.623 0.159 RESID 165 (K): 0.675 0.134 ----- -2.131 0.762 -0.170 RESID 166 (G): 4.164 ----- -0.306 -0.783 ----- 0.177 RESID 167 (Q): -0.915 0.198 ----- -2.186 1.056 0.519 RESID 168 (E): 2.946 0.101 ----- 0.801 1.145 0.440 RESID 169 (R): 2.424 0.185 ----- -1.436 0.833 0.948 RESID 170 (L): 4.442 -0.109 ----- 0.183 0.448 0.678 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 160 Average Difference: 0.038 +/- 2.613 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 176 Average Difference: 0.024 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 152 Average Difference: 0.076 +/- 1.127 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 164 Average Difference: -0.184 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 151 Average Difference: -0.372 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 160 Average Difference: -0.120 +/- 0.503 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.477 -0.102 RESID 3 (Q): C 176.529 176.529 177.652 -1.123 RESID 3 (Q): CA 56.755 56.755 57.218 -0.463 RESID 3 (Q): CB 29.317 29.317 29.172 0.145 RESID 4 (S): N 116.817 116.817 116.473 0.344 RESID 4 (S): HA 4.446 4.446 4.368 0.078 RESID 4 (S): C 176.098 176.098 175.200 0.898 RESID 4 (S): CA 59.147 59.147 60.920 -1.773 RESID 4 (S): CB 63.459 63.459 62.757 0.702 RESID 4 (S): H 8.641 8.641 7.692 0.949 RESID 5 (N): N 122.817 122.817 119.037 3.780 RESID 5 (N): HA 4.036 4.036 4.035 0.001 RESID 5 (N): C 176.367 176.367 177.169 -0.802 RESID 5 (N): CA 56.222 56.222 55.146 1.076 RESID 5 (N): CB 38.469 38.469 37.455 1.014 RESID 5 (N): H 8.589 8.589 8.182 0.407 RESID 6 (R): N 120.088 120.088 120.473 -0.385 RESID 6 (R): HA 3.920 3.920 3.967 -0.047 RESID 6 (R): C 177.286 177.286 178.054 -0.768 RESID 6 (R): CA 59.911 59.911 59.380 0.531 RESID 6 (R): H 8.230 8.230 7.715 0.515 RESID 7 (E): N 117.907 117.907 119.434 -1.527 RESID 7 (E): HA 3.882 3.882 3.849 0.033 RESID 7 (E): C 179.300 179.300 178.889 0.411 RESID 7 (E): CA 59.466 59.466 59.639 -0.173 RESID 7 (E): CB 29.693 29.693 28.959 0.734 RESID 7 (E): H 7.975 7.975 7.704 0.271 RESID 8 (L): N 119.766 119.766 119.186 0.580 RESID 8 (L): HA 3.856 3.856 3.830 0.026 RESID 8 (L): C 178.375 178.375 179.330 -0.955 RESID 8 (L): CA 58.251 58.251 57.912 0.339 RESID 8 (L): CB 42.104 42.104 40.650 1.454 RESID 8 (L): H 7.749 7.749 7.410 0.339 RESID 9 (V): N 117.742 117.742 118.480 -0.738 RESID 9 (V): HA 3.665 3.665 3.657 0.008 RESID 9 (V): C 179.838 179.838 178.115 1.723 RESID 9 (V): CA 67.818 67.818 66.784 1.034 RESID 9 (V): CB 32.498 32.498 31.793 0.705 RESID 9 (V): H 7.716 7.716 7.408 0.308 RESID 10 (V): N 117.760 117.760 120.273 -2.513 RESID 10 (V): HA 2.815 2.815 3.293 -0.478 RESID 10 (V): C 178.668 178.668 177.881 0.787 RESID 10 (V): CA 67.110 67.110 67.103 0.007 RESID 10 (V): CB 31.467 31.467 30.933 0.534 RESID 10 (V): H 8.426 8.426 8.514 -0.088 RESID 11 (D): N 121.135 121.135 119.203 1.932 RESID 11 (D): HA 4.064 4.064 4.187 -0.123 RESID 11 (D): C 177.488 177.488 178.008 -0.520 RESID 11 (D): CA 58.996 58.996 57.453 1.543 RESID 11 (D): CB 43.390 43.390 40.851 2.539 RESID 11 (D): H 8.192 8.192 8.574 -0.382 RESID 12 (F): N 120.222 120.222 119.546 0.676 RESID 12 (F): HA 3.963 3.963 4.215 -0.252 RESID 12 (F): C 178.008 178.008 176.820 1.188 RESID 12 (F): CA 63.432 63.432 61.375 2.057 RESID 12 (F): CB 40.081 40.081 39.235 0.846 RESID 12 (F): H 8.246 8.246 7.571 0.675 RESID 13 (L): N 116.847 116.847 120.092 -3.245 RESID 13 (L): HA 3.977 3.977 3.805 0.172 RESID 13 (L): C 179.511 179.511 178.950 0.561 RESID 13 (L): CA 58.421 58.421 58.649 -0.228 RESID 13 (L): CB 41.726 41.726 41.533 0.193 RESID 13 (L): H 8.918 8.918 8.192 0.726 RESID 14 (S): N 114.271 114.271 114.656 -0.385 RESID 14 (S): HA 4.272 4.272 4.240 0.032 RESID 14 (S): C 177.166 177.166 176.481 0.685 RESID 14 (S): CA 62.926 62.926 62.385 0.541 RESID 14 (S): CB 62.677 62.677 63.048 -0.371 RESID 14 (S): H 8.559 8.559 8.479 0.080 RESID 15 (Y): N 125.292 125.292 120.342 4.950 RESID 15 (Y): HA 4.389 4.389 4.232 0.157 RESID 15 (Y): C 178.269 178.269 176.321 1.948 RESID 15 (Y): CA 60.215 60.215 60.460 -0.245 RESID 15 (Y): CB 38.151 38.151 38.552 -0.401 RESID 15 (Y): H 8.305 8.305 7.662 0.643 RESID 16 (K): N 120.173 120.173 119.179 0.994 RESID 16 (K): HA 3.804 3.804 3.978 -0.174 RESID 16 (K): C 180.415 180.415 178.776 1.639 RESID 16 (K): CA 57.438 57.438 56.757 0.681 RESID 16 (K): CB 30.037 30.037 32.359 -2.322 RESID 16 (K): H 8.264 8.264 7.389 0.875 RESID 17 (L): N 118.800 118.800 120.770 -1.970 RESID 17 (L): HA 4.058 4.058 4.034 0.024 RESID 17 (L): C 177.105 177.105 178.921 -1.816 RESID 17 (L): CA 58.793 58.793 57.997 0.796 RESID 17 (L): CB 41.425 41.425 41.426 -0.001 RESID 17 (L): H 8.693 8.693 8.139 0.554 RESID 18 (S): N 117.762 117.762 115.003 2.759 RESID 18 (S): HA 4.706 4.706 4.121 0.585 RESID 18 (S): C 178.503 178.503 175.951 2.552 RESID 18 (S): CA 61.704 61.704 61.459 0.245 RESID 18 (S): CB 62.859 62.859 63.021 -0.162 RESID 18 (S): H 8.437 8.437 7.854 0.583 RESID 19 (Q): N 122.817 122.817 117.477 5.340 RESID 19 (Q): HA 4.018 4.018 4.164 -0.146 RESID 19 (Q): C 177.172 177.172 176.863 0.309 RESID 19 (Q): CA 58.499 58.499 57.397 1.102 RESID 19 (Q): CB 28.990 28.990 28.419 0.571 RESID 19 (Q): H 7.652 7.652 7.616 0.036 RESID 20 (K): N 116.692 116.692 117.733 -1.041 RESID 20 (K): HA 4.425 4.425 4.424 0.001 RESID 20 (K): C 175.539 175.539 177.153 -1.614 RESID 20 (K): CA 54.153 54.153 55.644 -1.491 RESID 20 (K): CB 32.916 32.916 33.652 -0.736 RESID 20 (K): H 7.266 7.266 7.587 -0.321 RESID 21 (G): N 105.457 105.457 106.937 -1.480 RESID 21 (G): C 174.021 174.021 173.651 0.370 RESID 21 (G): CA 45.456 45.456 45.025 0.431 RESID 21 (G): H 7.589 7.589 8.066 -0.477 RESID 22 (Y): N 119.668 119.668 118.554 1.114 RESID 22 (Y): HA 5.116 5.116 4.887 0.229 RESID 22 (Y): C 175.042 175.042 174.155 0.887 RESID 22 (Y): CA 55.437 55.437 56.783 -1.347 RESID 22 (Y): CB 41.219 41.219 42.793 -1.574 RESID 22 (Y): H 7.842 7.842 8.266 -0.424 RESID 23 (S): N 115.031 115.031 114.294 0.737 RESID 23 (S): HA 4.941 4.941 4.875 0.066 RESID 23 (S): C 174.557 174.557 175.085 -0.528 RESID 23 (S): CA 56.706 56.706 55.697 1.009 RESID 23 (S): CB 65.093 65.093 65.267 -0.174 RESID 23 (S): H 8.634 8.634 8.804 -0.170 RESID 24 (W): N 127.808 127.808 127.600 0.208 RESID 24 (W): HA 4.297 4.297 4.635 -0.338 RESID 24 (W): C 176.997 176.997 177.339 -0.342 RESID 24 (W): CA 60.593 60.593 60.250 0.343 RESID 24 (W): CB 30.889 30.889 29.965 0.924 RESID 24 (W): H 9.091 9.091 8.963 0.128 RESID 25 (S): N 111.115 111.115 115.359 -4.244 RESID 25 (S): HA 4.079 4.079 2.917 1.162 RESID 25 (S): C 175.305 175.305 176.514 -1.209 RESID 25 (S): CA 60.439 60.439 59.966 0.473 RESID 25 (S): CB 62.973 62.973 62.343 0.630 RESID 25 (S): H 8.301 8.301 7.918 0.383 RESID 26 (Q): N 119.253 119.253 120.359 -1.106 RESID 26 (Q): HA 3.857 3.857 3.834 0.023 RESID 26 (Q): C 176.318 176.318 176.659 -0.341 RESID 26 (Q): CA 57.258 57.258 57.781 -0.523 RESID 26 (Q): CB 28.738 28.738 28.313 0.425 RESID 26 (Q): H 7.478 7.478 7.922 -0.444 RESID 27 (F): N 115.735 115.735 114.906 0.829 RESID 27 (F): HA 4.603 4.603 4.674 -0.071 RESID 27 (F): C 174.852 174.852 174.410 0.442 RESID 27 (F): CA 56.468 56.468 55.822 0.646 RESID 27 (F): CB 40.305 40.305 39.207 1.098 RESID 27 (F): H 7.221 7.221 7.486 -0.265 RESID 28 (S): N 113.528 113.528 114.759 -1.231 RESID 28 (S): HA 4.088 4.088 4.495 -0.407 RESID 28 (S): C 173.632 173.632 173.802 -0.170 RESID 28 (S): CA 57.445 57.445 57.025 0.420 RESID 28 (S): CB 63.955 63.955 64.725 -0.770 RESID 28 (S): H 7.161 7.161 7.392 -0.231 RESID 29 (D): N 122.859 122.859 118.367 4.492 RESID 29 (D): HA 4.590 4.590 4.864 -0.274 RESID 29 (D): C 176.298 176.298 177.550 -1.252 RESID 29 (D): CA 54.109 54.109 54.942 -0.833 RESID 29 (D): CB 41.254 41.254 42.161 -0.907 RESID 29 (D): H 8.356 8.356 8.306 0.050 RESID 30 (V): N 119.305 119.305 121.011 -1.706 RESID 30 (V): HA 4.093 4.093 3.836 0.257 RESID 30 (V): C 176.189 176.189 177.123 -0.934 RESID 30 (V): CA 62.422 62.422 66.428 -4.006 RESID 30 (V): CB 33.194 33.194 30.453 2.741 RESID 30 (V): H 7.967 7.967 7.637 0.330 RESID 31 (E): N 124.780 124.780 118.585 6.195 RESID 31 (E): HA 4.295 4.295 4.599 -0.304 RESID 31 (E): C 176.499 176.499 178.132 -1.633 RESID 31 (E): CA 56.578 56.578 57.760 -1.182 RESID 31 (E): CB 30.343 30.343 29.087 1.256 RESID 31 (E): H 8.548 8.548 8.728 -0.180 RESID 32 (E): N 122.420 122.420 120.308 2.112 RESID 32 (E): HA 4.233 4.233 4.067 0.166 RESID 32 (E): C 176.164 176.164 177.329 -1.165 RESID 32 (E): CA 56.665 56.665 58.776 -2.111 RESID 32 (E): CB 30.498 30.498 29.723 0.775 RESID 32 (E): H 8.457 8.457 8.003 0.454 RESID 33 (N): N 119.783 119.783 115.730 4.053 RESID 33 (N): HA 4.689 4.689 4.637 0.052 RESID 33 (N): C 174.996 174.996 175.430 -0.434 RESID 33 (N): CA 53.396 53.396 54.601 -1.205 RESID 33 (N): CB 38.999 38.999 39.664 -0.666 RESID 33 (N): H 8.529 8.529 8.015 0.514 RESID 34 (R): N 122.217 122.217 120.959 1.258 RESID 34 (R): HA 4.425 4.425 4.623 -0.198 RESID 34 (R): C 176.461 176.461 174.682 1.779 RESID 34 (R): CA 56.149 56.149 55.423 0.726 RESID 34 (R): CB 30.959 30.959 31.770 -0.811 RESID 34 (R): H 8.365 8.365 7.499 0.866 RESID 35 (T): N 115.986 115.986 114.217 1.769 RESID 35 (T): HA 4.328 4.328 4.757 -0.429 RESID 35 (T): C 174.409 174.409 173.876 0.533 RESID 35 (T): CA 62.108 62.108 60.789 1.319 RESID 35 (T): CB 69.854 69.854 69.591 0.263 RESID 35 (T): H 8.300 8.300 8.377 -0.077 RESID 36 (E): N 123.177 123.177 126.238 -3.061 RESID 36 (E): HA 4.311 4.311 4.418 -0.107 RESID 36 (E): C 175.637 175.637 176.065 -0.428 RESID 36 (E): CA 56.354 56.354 56.227 0.127 RESID 36 (E): CB 30.431 30.431 30.395 0.036 RESID 36 (E): H 8.423 8.423 8.806 -0.383 RESID 37 (A): N 126.240 126.240 125.491 0.749 RESID 37 (A): HA 4.611 4.611 4.362 0.249 RESID 37 (A): CA 50.603 50.603 51.053 -0.450 RESID 37 (A): CB 18.656 18.656 18.613 0.043 RESID 37 (A): H 8.321 8.321 8.193 0.128 RESID 38 (P): HA 4.427 4.427 4.329 0.098 RESID 38 (P): C 177.061 177.061 176.677 0.384 RESID 38 (P): CA 63.229 63.229 62.492 0.737 RESID 38 (P): CB 32.216 32.216 32.483 -0.267 RESID 39 (E): N 121.250 121.250 117.430 3.820 RESID 39 (E): HA 4.298 4.298 4.107 0.191 RESID 39 (E): C 177.118 177.118 175.716 1.402 RESID 39 (E): CA 56.993 56.993 57.544 -0.551 RESID 39 (E): CB 30.524 30.524 29.689 0.835 RESID 39 (E): H 8.648 8.648 8.607 0.041 RESID 40 (G): N 110.347 110.347 106.596 3.751 RESID 40 (G): C 174.654 174.654 174.186 0.468 RESID 40 (G): CA 45.645 45.645 44.593 1.052 RESID 40 (G): H 8.533 8.533 7.556 0.977 RESID 41 (T): N 113.025 113.025 116.002 -2.977 RESID 41 (T): HA 4.388 4.388 4.265 0.123 RESID 41 (T): C 175.573 175.573 175.579 -0.006 RESID 41 (T): CA 62.426 62.426 64.430 -2.004 RESID 41 (T): CB 70.005 70.005 69.361 0.644 RESID 41 (T): H 8.229 8.229 7.951 0.278 RESID 42 (E): N 123.335 123.335 119.534 3.801 RESID 42 (E): HA 4.335 4.335 4.416 -0.081 RESID 42 (E): C 177.283 177.283 178.227 -0.944 RESID 42 (E): CA 57.760 57.760 58.069 -0.309 RESID 42 (E): CB 29.844 29.844 30.158 -0.314 RESID 42 (E): H 8.887 8.887 8.524 0.363 RESID 43 (S): N 115.443 115.443 115.388 0.055 RESID 43 (S): HA 4.417 4.417 3.943 0.474 RESID 43 (S): C 175.798 175.798 176.151 -0.353 RESID 43 (S): CA 59.056 59.056 60.834 -1.778 RESID 43 (S): CB 63.783 63.783 62.584 1.199 RESID 43 (S): H 8.468 8.468 8.576 -0.108 RESID 44 (E): N 123.106 123.106 124.788 -1.682 RESID 44 (E): HA 3.992 3.992 3.940 0.052 RESID 44 (E): C 177.925 177.925 177.944 -0.019 RESID 44 (E): CA 59.108 59.108 59.335 -0.227 RESID 44 (E): CB 29.565 29.565 28.884 0.681 RESID 44 (E): H 8.282 8.282 8.410 -0.128 RESID 45 (A): N 120.850 120.850 120.469 0.381 RESID 45 (A): HA 4.147 4.147 4.220 -0.073 RESID 45 (A): C 180.635 180.635 179.560 1.075 RESID 45 (A): CA 55.241 55.241 54.918 0.323 RESID 45 (A): CB 18.716 18.716 18.454 0.261 RESID 45 (A): H 8.233 8.233 7.589 0.644 RESID 46 (V): N 118.913 118.913 117.844 1.069 RESID 46 (V): HA 3.503 3.503 3.792 -0.289 RESID 46 (V): C 176.771 176.771 177.298 -0.527 RESID 46 (V): CA 66.229 66.229 65.531 0.698 RESID 46 (V): CB 31.865 31.865 31.815 0.050 RESID 46 (V): H 7.548 7.548 7.334 0.214 RESID 47 (K): N 117.935 117.935 119.154 -1.219 RESID 47 (K): HA 3.737 3.737 3.838 -0.101 RESID 47 (K): C 178.951 178.951 178.681 0.270 RESID 47 (K): CA 59.828 59.828 59.263 0.565 RESID 47 (K): CB 32.573 32.573 31.773 0.800 RESID 47 (K): H 7.456 7.456 8.750 -1.294 RESID 48 (Q): N 116.287 116.287 118.981 -2.694 RESID 48 (Q): HA 3.717 3.717 4.117 -0.400 RESID 48 (Q): C 177.590 177.590 178.557 -0.967 RESID 48 (Q): CA 59.075 59.075 58.216 0.859 RESID 48 (Q): CB 28.165 28.165 28.213 -0.048 RESID 48 (Q): H 8.179 8.179 7.551 0.628 RESID 49 (A): N 120.449 120.449 123.427 -2.978 RESID 49 (A): HA 4.267 4.267 4.465 -0.198 RESID 49 (A): C 179.633 179.633 179.729 -0.096 RESID 49 (A): CA 55.095 55.095 54.991 0.104 RESID 49 (A): CB 18.769 18.769 18.861 -0.092 RESID 49 (A): H 7.814 7.814 8.180 -0.366 RESID 50 (L): N 120.427 120.427 119.761 0.666 RESID 50 (L): HA 4.148 4.148 3.803 0.345 RESID 50 (L): C 179.311 179.311 179.100 0.211 RESID 50 (L): CA 58.647 58.647 58.660 -0.013 RESID 50 (L): CB 42.388 42.388 41.068 1.320 RESID 50 (L): H 8.484 8.484 8.505 -0.021 RESID 51 (R): N 118.902 118.902 116.867 2.035 RESID 51 (R): HA 3.819 3.819 4.536 -0.717 RESID 51 (R): C 178.533 178.533 178.714 -0.181 RESID 51 (R): CA 61.065 61.065 59.548 1.517 RESID 51 (R): CB 30.927 30.927 29.698 1.229 RESID 51 (R): H 8.254 8.254 8.156 0.098 RESID 52 (E): N 116.705 116.705 120.807 -4.102 RESID 52 (E): HA 4.174 4.174 4.265 -0.091 RESID 52 (E): C 180.043 180.043 178.656 1.387 RESID 52 (E): CA 59.602 59.602 59.268 0.334 RESID 52 (E): CB 29.710 29.710 29.256 0.454 RESID 52 (E): H 8.004 8.004 7.637 0.367 RESID 53 (A): N 123.844 123.844 122.685 1.159 RESID 53 (A): HA 4.498 4.498 4.358 0.140 RESID 53 (A): C 181.211 181.211 180.214 0.997 RESID 53 (A): CA 55.332 55.332 55.068 0.264 RESID 53 (A): CB 19.172 19.172 18.742 0.430 RESID 53 (A): H 8.902 8.902 8.512 0.390 RESID 54 (G): N 107.440 107.440 106.281 1.159 RESID 54 (G): C 176.292 176.292 176.378 -0.086 RESID 54 (G): CA 47.128 47.128 46.852 0.276 RESID 54 (G): H 9.226 9.226 8.993 0.233 RESID 55 (D): N 124.089 124.089 123.928 0.161 RESID 55 (D): HA 4.554 4.554 4.964 -0.410 RESID 55 (D): C 179.131 179.131 179.296 -0.165 RESID 55 (D): CA 57.971 57.971 57.243 0.728 RESID 55 (D): CB 39.803 39.803 41.306 -1.503 RESID 55 (D): H 8.673 8.673 8.245 0.428 RESID 56 (E): N 121.669 121.669 120.496 1.173 RESID 56 (E): HA 4.173 4.173 4.087 0.086 RESID 56 (E): C 178.660 178.660 178.850 -0.190 RESID 56 (E): CA 59.685 59.685 59.065 0.620 RESID 56 (E): CB 29.569 29.569 29.580 -0.011 RESID 56 (E): H 8.282 8.282 8.377 -0.095 RESID 57 (F): N 122.187 122.187 119.511 2.676 RESID 57 (F): HA 4.058 4.058 4.417 -0.359 RESID 57 (F): C 176.939 176.939 177.008 -0.069 RESID 57 (F): CA 62.544 62.544 60.963 1.581 RESID 57 (F): CB 40.424 40.424 39.559 0.866 RESID 57 (F): H 8.700 8.700 7.936 0.764 RESID 58 (E): N 118.258 118.258 119.857 -1.599 RESID 58 (E): HA 3.790 3.790 4.293 -0.503 RESID 58 (E): C 177.688 177.688 178.909 -1.221 RESID 58 (E): CA 59.740 59.740 59.672 0.068 RESID 58 (E): CB 30.006 30.006 29.924 0.082 RESID 58 (E): H 8.695 8.695 8.172 0.523 RESID 59 (L): N 118.684 118.684 117.191 1.493 RESID 59 (L): HA 4.035 4.035 4.120 -0.085 RESID 59 (L): C 179.379 179.379 178.689 0.690 RESID 59 (L): CA 58.034 58.034 57.592 0.442 RESID 59 (L): CB 42.266 42.266 40.508 1.758 RESID 59 (L): H 7.941 7.941 7.605 0.336 RESID 60 (R): N 117.228 117.228 119.977 -2.749 RESID 60 (R): HA 3.774 3.774 3.759 0.015 RESID 60 (R): CA 58.716 58.716 58.793 -0.077 RESID 60 (R): CB 30.428 30.428 29.876 0.552 RESID 60 (R): H 7.587 7.587 7.544 0.043 RESID 64 (A): N 121.699 121.699 121.324 0.375 RESID 64 (A): HA 4.379 4.379 4.145 0.234 RESID 64 (A): CA 53.756 53.756 54.504 -0.748 RESID 64 (A): CB 19.538 19.538 18.209 1.329 RESID 64 (A): H 8.076 8.076 7.787 0.289 RESID 65 (F): N 115.362 115.362 118.160 -2.798 RESID 65 (F): C 176.282 176.282 178.159 -1.877 RESID 65 (F): CB 39.029 39.029 37.971 1.058 RESID 65 (F): H 8.191 8.191 7.524 0.667 RESID 66 (S): N 115.192 115.192 113.720 1.472 RESID 66 (S): HA 4.331 4.331 4.141 0.190 RESID 66 (S): C 175.456 175.456 176.786 -1.330 RESID 66 (S): CA 60.574 60.574 61.664 -1.090 RESID 66 (S): CB 63.361 63.361 62.989 0.372 RESID 66 (S): H 7.835 7.835 7.994 -0.159 RESID 67 (D): N 124.040 124.040 122.898 1.142 RESID 67 (D): HA 4.658 4.658 4.532 0.126 RESID 67 (D): C 177.566 177.566 178.869 -1.303 RESID 67 (D): CA 55.296 55.296 56.450 -1.154 RESID 67 (D): CB 40.578 40.578 40.766 -0.188 RESID 67 (D): H 8.483 8.483 7.933 0.550 RESID 68 (L): N 122.447 122.447 121.015 1.432 RESID 68 (L): HA 4.033 4.033 4.122 -0.089 RESID 68 (L): C 179.266 179.266 178.494 0.772 RESID 68 (L): CA 58.413 58.413 57.226 1.187 RESID 68 (L): CB 43.054 43.054 41.227 1.827 RESID 68 (L): H 9.025 9.025 8.733 0.292 RESID 69 (T): N 110.572 110.572 112.656 -2.084 RESID 69 (T): HA 3.824 3.824 4.020 -0.196 RESID 69 (T): C 178.068 178.068 176.907 1.161 RESID 69 (T): CA 66.646 66.646 65.576 1.070 RESID 69 (T): CB 68.124 68.124 67.944 0.180 RESID 69 (T): H 9.007 9.007 7.860 1.147 RESID 70 (S): N 117.644 117.644 115.961 1.683 RESID 70 (S): HA 4.345 4.345 4.226 0.119 RESID 70 (S): C 178.468 178.468 175.814 2.654 RESID 70 (S): CA 61.140 61.140 60.846 0.294 RESID 70 (S): CB 62.779 62.779 63.028 -0.249 RESID 70 (S): H 7.771 7.771 7.948 -0.177 RESID 71 (Q): N 119.347 119.347 119.528 -0.181 RESID 71 (Q): HA 4.030 4.030 4.198 -0.168 RESID 71 (Q): C 177.013 177.013 178.034 -1.021 RESID 71 (Q): CA 58.318 58.318 58.071 0.247 RESID 71 (Q): H 7.937 7.937 7.646 0.291 RESID 72 (L): N 115.012 115.012 116.163 -1.151 RESID 72 (L): HA 4.327 4.327 4.271 0.056 RESID 72 (L): CA 54.491 54.491 55.727 -1.236 RESID 72 (L): CB 42.493 42.493 41.884 0.609 RESID 72 (L): H 7.715 7.715 8.507 -0.792 RESID 73 (H): N 118.079 118.079 115.225 2.854 RESID 73 (H): HA 4.337 4.337 4.175 0.162 RESID 73 (H): C 174.826 174.826 175.836 -1.010 RESID 73 (H): CA 56.188 56.188 57.737 -1.549 RESID 73 (H): CB 27.203 27.203 28.562 -1.359 RESID 73 (H): H 7.586 7.586 7.864 -0.278 RESID 74 (I): N 118.488 118.488 117.047 1.441 RESID 74 (I): HA 3.878 3.878 3.558 0.320 RESID 74 (I): C 175.446 175.446 177.038 -1.592 RESID 74 (I): CA 62.196 62.196 64.301 -2.105 RESID 74 (I): CB 37.714 37.714 36.175 1.539 RESID 74 (I): H 8.404 8.404 8.151 0.253 RESID 75 (T): N 115.051 115.051 113.123 1.928 RESID 75 (T): HA 4.981 4.981 3.946 1.035 RESID 75 (T): CA 59.156 59.156 63.870 -4.714 RESID 75 (T): CB 71.031 71.031 68.636 2.395 RESID 75 (T): H 7.299 7.299 8.216 -0.917 RESID 76 (P): HA 4.377 4.377 4.247 0.130 RESID 76 (P): CA 67.039 67.039 63.610 3.429 RESID 76 (P): CB 31.560 31.560 31.904 -0.344 RESID 77 (G): C 175.290 175.290 176.216 -0.926 RESID 77 (G): CA 46.132 46.132 47.514 -1.382 RESID 78 (T): N 108.623 108.623 112.296 -3.673 RESID 78 (T): HA 4.875 4.875 4.240 0.635 RESID 78 (T): C 175.811 175.811 175.731 0.080 RESID 78 (T): CA 61.607 61.607 63.129 -1.522 RESID 78 (T): CB 69.835 69.835 68.251 1.584 RESID 78 (T): H 7.625 7.625 8.025 -0.400 RESID 79 (A): N 125.564 125.564 124.820 0.744 RESID 79 (A): HA 4.121 4.121 4.290 -0.169 RESID 79 (A): C 177.751 177.751 178.479 -0.728 RESID 79 (A): CA 56.441 56.441 54.019 2.422 RESID 79 (A): CB 20.440 20.440 18.293 2.147 RESID 79 (A): H 7.846 7.846 8.025 -0.179 RESID 80 (Y): N 117.955 117.955 116.114 1.841 RESID 80 (Y): HA 2.830 2.830 4.473 -1.643 RESID 80 (Y): C 176.599 176.599 176.588 0.011 RESID 80 (Y): CA 61.652 61.652 60.084 1.568 RESID 80 (Y): CB 37.164 37.164 37.631 -0.467 RESID 80 (Y): H 8.873 8.873 7.992 0.881 RESID 81 (Q): N 117.800 117.800 117.847 -0.047 RESID 81 (Q): HA 3.835 3.835 3.670 0.165 RESID 81 (Q): C 179.282 179.282 177.617 1.665 RESID 81 (Q): CA 59.293 59.293 57.626 1.667 RESID 81 (Q): CB 28.164 28.164 29.144 -0.980 RESID 81 (Q): H 8.079 8.079 7.256 0.823 RESID 82 (S): N 115.757 115.757 117.330 -1.573 RESID 82 (S): HA 4.281 4.281 4.205 0.076 RESID 82 (S): C 174.492 174.492 176.219 -1.727 RESID 82 (S): CA 62.989 62.989 61.846 1.143 RESID 82 (S): CB 63.270 63.270 63.489 -0.219 RESID 82 (S): H 7.853 7.853 7.532 0.321 RESID 83 (F): N 122.569 122.569 122.146 0.423 RESID 83 (F): HA 3.929 3.929 4.447 -0.518 RESID 83 (F): C 175.544 175.544 176.761 -1.217 RESID 83 (F): CA 62.815 62.815 60.095 2.720 RESID 83 (F): CB 39.957 39.957 39.035 0.922 RESID 83 (F): H 8.462 8.462 8.804 -0.342 RESID 84 (E): N 117.917 117.917 120.121 -2.204 RESID 84 (E): HA 3.473 3.473 3.275 0.198 RESID 84 (E): C 177.756 177.756 178.412 -0.656 RESID 84 (E): CA 59.323 59.323 59.891 -0.567 RESID 84 (E): CB 30.036 30.036 28.697 1.339 RESID 84 (E): H 8.582 8.582 7.907 0.675 RESID 85 (Q): N 116.900 116.900 117.117 -0.217 RESID 85 (Q): HA 3.862 3.862 3.934 -0.072 RESID 85 (Q): C 179.119 179.119 178.587 0.532 RESID 85 (Q): CA 59.109 59.109 58.414 0.695 RESID 85 (Q): CB 28.635 28.635 28.430 0.205 RESID 85 (Q): H 7.818 7.818 7.782 0.036 RESID 86 (V): N 118.352 118.352 118.807 -0.455 RESID 86 (V): HA 3.218 3.218 3.649 -0.431 RESID 86 (V): C 177.648 177.648 177.566 0.082 RESID 86 (V): CA 66.665 66.665 65.444 1.221 RESID 86 (V): CB 31.716 31.716 30.982 0.734 RESID 86 (V): H 7.657 7.657 7.070 0.587 RESID 87 (V): N 116.931 116.931 119.732 -2.801 RESID 87 (V): HA 3.153 3.153 3.655 -0.502 RESID 87 (V): C 176.859 176.859 177.018 -0.159 RESID 87 (V): CA 66.671 66.671 65.484 1.187 RESID 87 (V): CB 31.137 31.137 31.323 -0.186 RESID 87 (V): H 7.916 7.916 8.163 -0.247 RESID 88 (N): N 116.208 116.208 117.799 -1.591 RESID 88 (N): HA 4.319 4.319 4.714 -0.395 RESID 88 (N): C 178.461 178.461 177.045 1.416 RESID 88 (N): CA 55.193 55.193 57.161 -1.968 RESID 88 (N): CB 37.556 37.556 38.672 -1.116 RESID 88 (N): H 8.230 8.230 8.211 0.019 RESID 89 (E): N 118.588 118.588 119.903 -1.315 RESID 89 (E): HA 4.026 4.026 3.939 0.087 RESID 89 (E): C 177.343 177.343 178.490 -1.147 RESID 89 (E): CA 58.465 58.465 58.833 -0.368 RESID 89 (E): CB 29.973 29.973 28.453 1.520 RESID 89 (E): H 7.160 7.160 7.393 -0.233 RESID 90 (L): N 123.828 123.828 119.025 4.803 RESID 90 (L): HA 3.659 3.659 4.038 -0.379 RESID 90 (L): C 175.771 175.771 177.320 -1.549 RESID 90 (L): CA 57.819 57.819 56.880 0.939 RESID 90 (L): CB 42.350 42.350 42.021 0.329 RESID 90 (L): H 8.101 8.101 8.233 -0.132 RESID 91 (F): N 108.652 108.652 113.536 -4.884 RESID 91 (F): HA 5.145 5.145 4.402 0.744 RESID 91 (F): C 177.362 177.362 175.689 1.673 RESID 91 (F): CA 56.742 56.742 57.947 -1.205 RESID 91 (F): CB 38.619 38.619 40.259 -1.640 RESID 91 (F): H 6.874 6.874 7.319 -0.445 RESID 92 (R): N 123.523 123.523 119.820 3.703 RESID 92 (R): HA 3.890 3.890 3.838 0.052 RESID 92 (R): C 177.644 177.644 176.622 1.022 RESID 92 (R): CA 60.208 60.208 57.016 3.192 RESID 92 (R): CB 29.894 29.894 30.027 -0.133 RESID 92 (R): H 7.316 7.316 6.960 0.356 RESID 93 (D): N 113.434 113.434 121.241 -7.807 RESID 93 (D): HA 4.785 4.785 4.588 0.197 RESID 93 (D): C 175.715 175.715 174.966 0.749 RESID 93 (D): CA 52.755 52.755 54.395 -1.640 RESID 93 (D): CB 40.286 40.286 41.417 -1.131 RESID 93 (D): H 8.421 8.421 7.866 0.555 RESID 94 (G): N 107.775 107.775 106.799 0.976 RESID 94 (G): C 170.498 170.498 173.799 -3.301 RESID 94 (G): CA 44.900 44.900 44.450 0.450 RESID 94 (G): H 7.223 7.223 7.828 -0.605 RESID 95 (V): N 116.918 116.918 121.828 -4.910 RESID 95 (V): HA 3.629 3.629 3.682 -0.053 RESID 95 (V): C 174.179 174.179 175.091 -0.912 RESID 95 (V): CA 61.713 61.713 63.212 -1.499 RESID 95 (V): CB 34.267 34.267 29.773 4.494 RESID 95 (V): H 7.787 7.787 7.867 -0.080 RESID 96 (N): N 115.062 115.062 121.836 -6.774 RESID 96 (N): HA 3.972 3.972 4.741 -0.769 RESID 96 (N): C 174.675 174.675 176.389 -1.714 RESID 96 (N): CA 52.336 52.336 50.949 1.387 RESID 96 (N): CB 39.769 39.769 40.700 -0.931 RESID 96 (N): H 6.260 6.260 7.860 -1.600 RESID 97 (W): N 118.322 118.322 120.681 -2.359 RESID 97 (W): HA 3.820 3.820 4.556 -0.736 RESID 97 (W): C 178.521 178.521 178.185 0.336 RESID 97 (W): CA 60.648 60.648 60.882 -0.234 RESID 97 (W): CB 31.880 31.880 29.290 2.590 RESID 97 (W): H 8.209 8.209 8.787 -0.578 RESID 98 (G): N 107.029 107.029 105.985 1.044 RESID 98 (G): C 176.745 176.745 176.408 0.337 RESID 98 (G): CA 47.736 47.736 46.621 1.115 RESID 98 (G): H 8.659 8.659 8.990 -0.331 RESID 99 (R): N 120.209 120.209 121.605 -1.396 RESID 99 (R): HA 3.772 3.772 4.086 -0.314 RESID 99 (R): C 177.862 177.862 178.629 -0.767 RESID 99 (R): CA 60.009 60.009 58.215 1.794 RESID 99 (R): CB 31.624 31.624 29.677 1.948 RESID 99 (R): H 8.456 8.456 7.814 0.642 RESID 100 (I): N 120.631 120.631 119.449 1.182 RESID 100 (I): HA 3.957 3.957 3.980 -0.023 RESID 100 (I): C 177.971 177.971 177.901 0.070 RESID 100 (I): CA 67.558 67.558 64.843 2.715 RESID 100 (I): CB 37.609 37.609 37.967 -0.358 RESID 100 (I): H 7.877 7.877 7.527 0.350 RESID 101 (V): N 122.801 122.801 119.647 3.154 RESID 101 (V): HA 3.428 3.428 3.734 -0.306 RESID 101 (V): C 178.379 178.379 177.398 0.981 RESID 101 (V): CA 68.274 68.274 66.444 1.830 RESID 101 (V): CB 31.354 31.354 31.780 -0.426 RESID 101 (V): H 8.473 8.473 7.539 0.934 RESID 102 (A): N 123.570 123.570 123.265 0.305 RESID 102 (A): HA 2.861 2.861 2.956 -0.095 RESID 102 (A): C 177.551 177.551 178.877 -1.326 RESID 102 (A): CA 55.180 55.180 54.700 0.480 RESID 102 (A): CB 19.385 19.385 17.678 1.707 RESID 102 (A): H 8.161 8.161 7.605 0.556 RESID 103 (F): N 119.592 119.592 120.774 -1.182 RESID 103 (F): HA 3.928 3.928 4.569 -0.641 RESID 103 (F): C 176.397 176.397 176.941 -0.544 RESID 103 (F): CA 61.015 61.015 61.786 -0.771 RESID 103 (F): CB 39.026 39.026 39.201 -0.175 RESID 103 (F): H 8.214 8.214 8.411 -0.197 RESID 104 (F): N 119.761 119.761 115.728 4.033 RESID 104 (F): HA 3.392 3.392 3.866 -0.474 RESID 104 (F): C 177.642 177.642 176.550 1.092 RESID 104 (F): CA 63.021 63.021 57.862 5.159 RESID 104 (F): CB 37.279 37.279 37.994 -0.715 RESID 104 (F): H 8.273 8.273 8.493 -0.220 RESID 105 (S): N 114.438 114.438 117.687 -3.249 RESID 105 (S): HA 4.451 4.451 2.713 1.738 RESID 105 (S): C 177.361 177.361 176.078 1.283 RESID 105 (S): CA 63.513 63.513 61.542 1.970 RESID 105 (S): CB 63.541 63.541 63.035 0.506 RESID 105 (S): H 8.561 8.561 7.558 1.003 RESID 106 (F): N 123.952 123.952 119.454 4.498 RESID 106 (F): HA 4.243 4.243 4.250 -0.007 RESID 106 (F): C 175.910 175.910 177.516 -1.606 RESID 106 (F): CA 60.766 60.766 59.429 1.337 RESID 106 (F): CB 39.252 39.252 38.437 0.815 RESID 106 (F): H 9.080 9.080 8.741 0.339 RESID 107 (G): N 106.596 106.596 108.119 -1.523 RESID 107 (G): C 176.343 176.343 175.656 0.687 RESID 107 (G): CA 48.122 48.122 45.724 2.398 RESID 107 (G): H 8.066 8.066 7.166 0.900 RESID 108 (G): N 107.141 107.141 109.551 -2.410 RESID 108 (G): C 174.278 174.278 175.567 -1.289 RESID 108 (G): CA 47.982 47.982 46.570 1.412 RESID 108 (G): H 8.920 8.920 7.830 1.090 RESID 109 (A): N 124.542 124.542 123.487 1.055 RESID 109 (A): HA 4.177 4.177 4.098 0.079 RESID 109 (A): C 180.616 180.616 178.551 2.065 RESID 109 (A): CA 55.013 55.013 54.425 0.588 RESID 109 (A): CB 18.530 18.530 18.588 -0.058 RESID 109 (A): H 8.203 8.203 8.361 -0.158 RESID 110 (L): N 118.736 118.736 121.041 -2.305 RESID 110 (L): HA 3.827 3.827 4.390 -0.563 RESID 110 (L): C 179.522 179.522 178.715 0.807 RESID 110 (L): CA 57.497 57.497 56.782 0.715 RESID 110 (L): CB 42.141 42.141 40.215 1.926 RESID 110 (L): H 8.374 8.374 7.806 0.568 RESID 111 (C): N 119.289 119.289 118.464 0.825 RESID 111 (C): HA 3.768 3.768 3.872 -0.104 RESID 111 (C): C 175.619 175.619 176.676 -1.057 RESID 111 (C): CA 64.636 64.636 63.874 0.762 RESID 111 (C): CB 26.766 26.766 27.393 -0.627 RESID 111 (C): H 8.229 8.229 8.061 0.168 RESID 112 (V): N 118.073 118.073 119.054 -0.981 RESID 112 (V): HA 3.404 3.404 3.458 -0.054 RESID 112 (V): C 177.553 177.553 177.844 -0.291 RESID 112 (V): CA 67.345 67.345 66.206 1.139 RESID 112 (V): CB 32.017 32.017 31.656 0.361 RESID 112 (V): H 7.997 7.997 7.296 0.701 RESID 113 (E): N 119.385 119.385 119.666 -0.281 RESID 113 (E): HA 4.131 4.131 3.977 0.154 RESID 113 (E): C 178.344 178.344 178.939 -0.595 RESID 113 (E): CA 59.523 59.523 59.575 -0.052 RESID 113 (E): CB 29.702 29.702 29.169 0.533 RESID 113 (E): H 8.224 8.224 8.757 -0.533 RESID 114 (S): N 113.849 113.849 113.895 -0.046 RESID 114 (S): HA 3.837 3.837 4.307 -0.470 RESID 114 (S): C 175.558 175.558 176.066 -0.508 RESID 114 (S): CA 63.694 63.694 61.440 2.254 RESID 114 (S): CB 62.035 62.035 63.578 -1.542 RESID 114 (S): H 7.843 7.843 7.746 0.097 RESID 115 (V): N 121.112 121.112 121.756 -0.644 RESID 115 (V): HA 3.165 3.165 3.648 -0.483 RESID 115 (V): C 175.578 175.578 177.383 -1.805 RESID 115 (V): CA 66.823 66.823 64.814 2.009 RESID 115 (V): CB 31.518 31.518 31.395 0.123 RESID 115 (V): H 7.258 7.258 7.326 -0.068 RESID 116 (D): N 122.079 122.079 122.750 -0.671 RESID 116 (D): HA 4.394 4.394 4.372 0.022 RESID 116 (D): C 177.940 177.940 177.383 0.557 RESID 116 (D): CA 57.524 57.524 57.005 0.519 RESID 116 (D): CB 41.438 41.438 40.917 0.521 RESID 116 (D): H 8.130 8.130 8.698 -0.568 RESID 117 (K): N 115.679 115.679 118.202 -2.523 RESID 117 (K): HA 4.457 4.457 4.324 0.133 RESID 117 (K): C 175.154 175.154 175.386 -0.232 RESID 117 (K): CA 55.119 55.119 55.332 -0.213 RESID 117 (K): CB 31.742 31.742 31.503 0.239 RESID 117 (K): H 7.784 7.784 7.576 0.208 RESID 118 (E): N 113.466 113.466 115.696 -2.230 RESID 118 (E): HA 4.017 4.017 3.877 0.140 RESID 118 (E): C 176.099 176.099 175.684 0.415 RESID 118 (E): CA 58.048 58.048 57.646 0.402 RESID 118 (E): CB 26.576 26.576 26.721 -0.145 RESID 118 (E): H 7.853 7.853 8.112 -0.259 RESID 119 (M): N 119.276 119.276 115.927 3.349 RESID 119 (M): HA 4.835 4.835 4.591 0.244 RESID 119 (M): C 176.788 176.788 175.942 0.846 RESID 119 (M): CA 53.897 53.897 54.197 -0.300 RESID 119 (M): CB 33.223 33.223 32.861 0.362 RESID 119 (M): H 8.730 8.730 7.849 0.881 RESID 120 (Q): N 119.394 119.394 119.345 0.049 RESID 120 (Q): HA 3.458 3.458 3.618 -0.160 RESID 120 (Q): C 177.221 177.221 176.858 0.363 RESID 120 (Q): CA 60.119 60.119 58.436 1.683 RESID 120 (Q): CB 27.740 27.740 26.648 1.092 RESID 120 (Q): H 8.922 8.922 8.267 0.655 RESID 121 (V): N 118.291 118.291 114.452 3.839 RESID 121 (V): HA 4.065 4.065 3.896 0.169 RESID 121 (V): C 177.440 177.440 177.025 0.415 RESID 121 (V): CA 63.567 63.567 64.009 -0.442 RESID 121 (V): CB 31.508 31.508 31.026 0.482 RESID 121 (V): H 7.959 7.959 7.369 0.590 RESID 122 (L): N 116.050 116.050 121.124 -5.074 RESID 122 (L): HA 3.890 3.890 4.132 -0.242 RESID 122 (L): C 177.909 177.909 178.930 -1.021 RESID 122 (L): CA 55.921 55.921 57.229 -1.308 RESID 122 (L): CB 41.909 41.909 39.758 2.151 RESID 122 (L): H 8.003 8.003 8.170 -0.167 RESID 123 (V): N 119.994 119.994 118.364 1.630 RESID 123 (V): HA 3.343 3.343 3.541 -0.198 RESID 123 (V): C 176.881 176.881 178.080 -1.199 RESID 123 (V): CA 68.195 68.195 66.908 1.287 RESID 123 (V): CB 31.126 31.126 30.959 0.167 RESID 123 (V): H 7.433 7.433 7.295 0.138 RESID 124 (S): N 110.534 110.534 113.707 -3.173 RESID 124 (S): HA 3.924 3.924 4.378 -0.454 RESID 124 (S): C 177.355 177.355 176.417 0.938 RESID 124 (S): CA 61.195 61.195 61.646 -0.451 RESID 124 (S): CB 62.466 62.466 63.083 -0.617 RESID 124 (S): H 8.579 8.579 7.774 0.805 RESID 125 (R): N 121.901 121.901 120.837 1.064 RESID 125 (R): HA 3.604 3.604 4.197 -0.593 RESID 125 (R): C 175.053 175.053 178.745 -3.692 RESID 125 (R): CA 58.541 58.541 58.971 -0.430 RESID 125 (R): CB 29.283 29.283 29.601 -0.318 RESID 125 (R): H 6.537 6.537 7.382 -0.845 RESID 126 (I): N 118.185 118.185 120.944 -2.759 RESID 126 (I): HA 2.754 2.754 3.618 -0.864 RESID 126 (I): C 177.944 177.944 177.576 0.368 RESID 126 (I): CA 65.013 65.013 65.492 -0.479 RESID 126 (I): CB 38.037 38.037 37.605 0.432 RESID 126 (I): H 8.138 8.138 8.592 -0.454 RESID 127 (A): N 118.582 118.582 121.264 -2.682 RESID 127 (A): HA 3.847 3.847 3.955 -0.108 RESID 127 (A): C 179.165 179.165 179.233 -0.068 RESID 127 (A): CA 55.139 55.139 54.816 0.324 RESID 127 (A): CB 18.756 18.756 18.000 0.756 RESID 127 (A): H 7.372 7.372 7.651 -0.279 RESID 128 (A): N 120.589 120.589 122.530 -1.941 RESID 128 (A): HA 4.181 4.181 3.986 0.195 RESID 128 (A): C 180.820 180.820 179.286 1.534 RESID 128 (A): CA 55.222 55.222 55.127 0.095 RESID 128 (A): CB 17.855 17.855 18.227 -0.372 RESID 128 (A): H 7.119 7.119 7.413 -0.294 RESID 129 (W): N 121.711 121.711 118.753 2.958 RESID 129 (W): HA 4.743 4.743 4.419 0.324 RESID 129 (W): C 181.445 181.445 179.187 2.258 RESID 129 (W): CA 57.997 57.997 61.364 -3.367 RESID 129 (W): CB 28.592 28.592 29.263 -0.671 RESID 129 (W): H 8.934 8.934 7.767 1.167 RESID 130 (M): N 117.930 117.930 118.320 -0.390 RESID 130 (M): HA 4.382 4.382 4.308 0.074 RESID 130 (M): C 177.758 177.758 178.772 -1.014 RESID 130 (M): CA 60.286 60.286 59.855 0.431 RESID 130 (M): CB 35.403 35.403 32.208 3.195 RESID 130 (M): H 9.051 9.051 8.805 0.246 RESID 131 (A): N 121.765 121.765 120.933 0.832 RESID 131 (A): HA 4.042 4.042 4.203 -0.161 RESID 131 (A): C 179.025 179.025 179.910 -0.885 RESID 131 (A): CA 56.362 56.362 55.112 1.250 RESID 131 (A): CB 17.704 17.704 18.265 -0.561 RESID 131 (A): H 8.563 8.563 8.017 0.546 RESID 132 (T): N 115.132 115.132 117.504 -2.372 RESID 132 (T): HA 4.081 4.081 3.963 0.118 RESID 132 (T): C 176.164 176.164 176.360 -0.196 RESID 132 (T): CA 67.292 67.292 68.167 -0.875 RESID 132 (T): CB 69.246 69.246 69.065 0.181 RESID 132 (T): H 8.756 8.756 8.278 0.478 RESID 133 (Y): N 122.937 122.937 122.321 0.616 RESID 133 (Y): HA 4.181 4.181 4.441 -0.260 RESID 133 (Y): C 179.166 179.166 178.565 0.601 RESID 133 (Y): CA 63.809 63.809 62.197 1.612 RESID 133 (Y): CB 39.222 39.222 38.472 0.750 RESID 133 (Y): H 8.286 8.286 9.011 -0.725 RESID 134 (L): N 119.448 119.448 120.635 -1.187 RESID 134 (L): HA 3.861 3.861 3.787 0.074 RESID 134 (L): C 177.704 177.704 178.471 -0.767 RESID 134 (L): CA 59.294 59.294 58.197 1.097 RESID 134 (L): CB 42.794 42.794 42.090 0.704 RESID 134 (L): H 8.719 8.719 9.029 -0.310 RESID 135 (N): N 116.570 116.570 117.296 -0.726 RESID 135 (N): HA 4.351 4.351 4.456 -0.105 RESID 135 (N): C 176.527 176.527 177.189 -0.662 RESID 135 (N): CA 56.669 56.669 56.800 -0.131 RESID 135 (N): CB 39.248 39.248 38.545 0.703 RESID 135 (N): H 8.496 8.496 8.521 -0.025 RESID 136 (D): N 115.542 115.542 117.693 -2.151 RESID 136 (D): HA 4.359 4.359 4.521 -0.162 RESID 136 (D): C 177.386 177.386 177.643 -0.257 RESID 136 (D): CA 56.382 56.382 56.546 -0.164 RESID 136 (D): CB 40.841 40.841 41.504 -0.663 RESID 136 (D): H 8.573 8.573 8.379 0.194 RESID 137 (H): N 113.432 113.432 117.287 -3.855 RESID 137 (H): HA 4.582 4.582 4.499 0.083 RESID 137 (H): C 175.878 175.878 176.874 -0.996 RESID 137 (H): CA 56.628 56.628 59.277 -2.649 RESID 137 (H): CB 30.913 30.913 30.782 0.131 RESID 137 (H): H 7.957 7.957 7.919 0.038 RESID 138 (L): N 117.772 117.772 120.058 -2.286 RESID 138 (L): HA 4.454 4.454 4.249 0.205 RESID 138 (L): C 177.099 177.099 178.378 -1.279 RESID 138 (L): CA 55.938 55.938 56.589 -0.651 RESID 138 (L): CB 43.158 43.158 41.951 1.207 RESID 138 (L): H 7.235 7.235 7.747 -0.512 RESID 139 (E): N 121.781 121.781 120.324 1.457 RESID 139 (E): HA 4.278 4.278 3.859 0.419 RESID 139 (E): CA 60.970 60.970 62.158 -1.188 RESID 139 (E): CB 27.733 27.733 28.097 -0.364 RESID 139 (E): H 8.691 8.691 8.912 -0.221 RESID 140 (P): HA 4.213 4.213 4.124 0.089 RESID 140 (P): C 179.202 179.202 178.500 0.702 RESID 140 (P): CA 66.515 66.515 65.872 0.643 RESID 140 (P): CB 30.826 30.826 31.284 -0.458 RESID 141 (W): N 117.988 117.988 118.620 -0.632 RESID 141 (W): HA 3.845 3.845 4.304 -0.459 RESID 141 (W): C 179.330 179.330 178.508 0.822 RESID 141 (W): CA 62.305 62.305 60.026 2.279 RESID 141 (W): CB 28.901 28.901 29.416 -0.515 RESID 141 (W): H 7.126 7.126 7.411 -0.285 RESID 142 (I): N 122.780 122.780 119.024 3.756 RESID 142 (I): HA 2.866 2.866 3.340 -0.474 RESID 142 (I): C 179.071 179.071 178.234 0.837 RESID 142 (I): CA 66.268 66.268 65.583 0.685 RESID 142 (I): CB 38.412 38.412 37.407 1.005 RESID 142 (I): H 8.451 8.451 8.642 -0.191 RESID 143 (Q): N 116.654 116.654 116.587 0.067 RESID 143 (Q): HA 3.921 3.921 3.898 0.023 RESID 143 (Q): C 179.269 179.269 178.997 0.272 RESID 143 (Q): CA 58.567 58.567 58.535 0.032 RESID 143 (Q): CB 28.166 28.166 27.705 0.461 RESID 143 (Q): H 8.579 8.579 8.069 0.510 RESID 144 (E): N 119.086 119.086 118.818 0.268 RESID 144 (E): HA 4.118 4.118 4.049 0.069 RESID 144 (E): C 176.687 176.687 177.032 -0.345 RESID 144 (E): CA 57.752 57.752 58.362 -0.610 RESID 144 (E): CB 30.029 30.029 28.635 1.394 RESID 144 (E): H 7.515 7.515 7.624 -0.109 RESID 145 (N): N 117.324 117.324 115.098 2.226 RESID 145 (N): HA 4.480 4.480 4.904 -0.424 RESID 145 (N): C 173.814 173.814 175.139 -1.325 RESID 145 (N): CA 53.672 53.672 53.184 0.488 RESID 145 (N): CB 38.365 38.365 39.639 -1.274 RESID 145 (N): H 7.157 7.157 7.791 -0.634 RESID 146 (G): N 105.257 105.257 107.612 -2.355 RESID 146 (G): C 176.096 176.096 174.153 1.943 RESID 146 (G): CA 45.781 45.781 45.084 0.696 RESID 146 (G): H 7.477 7.477 8.038 -0.561 RESID 147 (G): N 108.817 108.817 107.367 1.450 RESID 147 (G): C 173.415 173.415 174.398 -0.983 RESID 147 (G): CA 44.737 44.737 44.497 0.240 RESID 147 (G): H 8.591 8.591 7.560 1.031 RESID 148 (W): N 118.448 118.448 121.483 -3.035 RESID 148 (W): HA 4.475 4.475 4.549 -0.074 RESID 148 (W): C 178.505 178.505 177.404 1.101 RESID 148 (W): CA 60.582 60.582 60.712 -0.130 RESID 148 (W): CB 29.869 29.869 29.699 0.170 RESID 148 (W): H 8.760 8.760 8.880 -0.120 RESID 149 (D): N 118.019 118.019 119.524 -1.505 RESID 149 (D): HA 4.447 4.447 4.502 -0.055 RESID 149 (D): C 179.704 179.704 178.110 1.594 RESID 149 (D): CA 57.923 57.923 58.602 -0.679 RESID 149 (D): CB 40.560 40.560 39.904 0.656 RESID 149 (D): H 8.884 8.884 8.820 0.064 RESID 150 (T): N 117.895 117.895 116.056 1.839 RESID 150 (T): HA 4.013 4.013 4.116 -0.103 RESID 150 (T): C 174.999 174.999 175.935 -0.936 RESID 150 (T): CA 66.716 66.716 65.951 0.765 RESID 150 (T): CB 68.405 68.405 68.573 -0.168 RESID 150 (T): H 7.629 7.629 8.346 -0.717 RESID 151 (F): N 122.344 122.344 121.448 0.896 RESID 151 (F): HA 3.122 3.122 4.268 -1.146 RESID 151 (F): C 176.998 176.998 176.993 0.005 RESID 151 (F): CA 62.525 62.525 61.687 0.838 RESID 151 (F): CB 38.307 38.307 39.339 -1.032 RESID 151 (F): H 6.603 6.603 7.808 -1.205 RESID 152 (V): N 118.294 118.294 118.800 -0.506 RESID 152 (V): HA 3.101 3.101 3.944 -0.843 RESID 152 (V): C 178.490 178.490 177.605 0.885 RESID 152 (V): CA 67.028 67.028 65.576 1.452 RESID 152 (V): CB 31.872 31.872 31.367 0.505 RESID 152 (V): H 8.111 8.111 7.718 0.393 RESID 153 (E): N 121.030 121.030 120.101 0.929 RESID 153 (E): HA 3.919 3.919 4.093 -0.174 RESID 153 (E): C 178.373 178.373 177.688 0.685 RESID 153 (E): CA 59.578 59.578 58.892 0.686 RESID 153 (E): CB 29.661 29.661 29.356 0.305 RESID 153 (E): H 7.620 7.620 7.860 -0.240 RESID 154 (L): N 116.604 116.604 116.990 -0.386 RESID 154 (L): HA 4.047 4.047 4.055 -0.008 RESID 154 (L): C 178.629 178.629 178.051 0.578 RESID 154 (L): CA 56.711 56.711 56.050 0.661 RESID 154 (L): CB 44.812 44.812 42.702 2.110 RESID 154 (L): H 7.638 7.638 7.280 0.358 RESID 155 (Y): N 114.594 114.594 115.593 -0.999 RESID 155 (Y): HA 4.191 4.191 4.600 -0.409 RESID 155 (Y): C 176.318 176.318 176.178 0.140 RESID 155 (Y): CA 59.639 59.639 57.508 2.131 RESID 155 (Y): CB 39.265 39.265 37.885 1.380 RESID 155 (Y): H 8.410 8.410 8.485 -0.075 RESID 156 (G): N 109.181 109.181 108.003 1.178 RESID 156 (G): C 173.651 173.651 174.156 -0.505 RESID 156 (G): CA 45.568 45.568 44.486 1.082 RESID 156 (G): H 8.291 8.291 7.493 0.798 RESID 157 (N): N 118.723 118.723 120.066 -1.343 RESID 157 (N): HA 4.643 4.643 4.547 0.096 RESID 157 (N): C 175.375 175.375 175.773 -0.398 RESID 157 (N): CA 53.565 53.565 54.407 -0.842 RESID 157 (N): CB 38.873 38.873 38.808 0.065 RESID 157 (N): H 8.696 8.696 8.812 -0.116 RESID 158 (N): N 119.472 119.472 125.663 -6.191 RESID 158 (N): HA 4.646 4.646 4.431 0.215 RESID 158 (N): C 178.083 178.083 176.781 1.302 RESID 158 (N): CA 53.748 53.748 56.704 -2.956 RESID 158 (N): CB 39.095 39.095 38.532 0.563 RESID 158 (N): H 8.624 8.624 8.472 0.152 RESID 159 (A): N 123.431 123.431 123.065 0.366 RESID 159 (A): HA 4.169 4.169 4.072 0.097 RESID 159 (A): C 175.014 175.014 179.441 -4.427 RESID 159 (A): CA 53.813 53.813 55.074 -1.261 RESID 159 (A): CB 19.155 19.155 18.273 0.882 RESID 159 (A): H 8.122 8.122 8.098 0.024 RESID 160 (A): N 121.756 121.756 119.715 2.041 RESID 160 (A): HA 4.244 4.244 4.134 0.110 RESID 160 (A): C 177.689 177.689 179.287 -1.598 RESID 160 (A): CA 53.292 53.292 54.486 -1.194 RESID 160 (A): CB 18.921 18.921 18.526 0.395 RESID 160 (A): H 8.267 8.267 8.468 -0.201 RESID 161 (A): N 122.470 122.470 121.941 0.529 RESID 161 (A): HA 4.182 4.182 3.976 0.206 RESID 161 (A): C 178.467 178.467 179.779 -1.312 RESID 161 (A): CA 53.662 53.662 55.213 -1.551 RESID 161 (A): CB 19.216 19.216 18.399 0.817 RESID 161 (A): H 8.016 8.016 7.787 0.229 RESID 162 (E): N 118.796 118.796 117.098 1.698 RESID 162 (E): HA 4.175 4.175 3.984 0.191 RESID 162 (E): C 177.015 177.015 178.953 -1.938 RESID 162 (E): CA 57.700 57.700 58.908 -1.208 RESID 162 (E): CB 29.955 29.955 29.067 0.888 RESID 162 (E): H 8.317 8.317 8.764 -0.447 RESID 163 (S): N 115.527 115.527 117.094 -1.567 RESID 163 (S): HA 4.379 4.379 4.216 0.163 RESID 163 (S): C 174.861 174.861 176.723 -1.862 RESID 163 (S): CA 59.413 59.413 61.360 -1.947 RESID 163 (S): CB 63.569 63.569 63.199 0.370 RESID 163 (S): H 8.153 8.153 7.615 0.538 RESID 164 (R): N 122.191 122.191 119.979 2.212 RESID 164 (R): HA 4.324 4.324 4.233 0.091 RESID 164 (R): CA 56.755 56.755 57.347 -0.592 RESID 164 (R): CB 30.636 30.636 30.113 0.523 RESID 164 (R): H 8.052 8.052 8.142 -0.090 RESID 165 (K): N 121.375 121.375 120.328 1.047 RESID 165 (K): HA 4.254 4.254 4.183 0.071 RESID 165 (K): CA 57.334 57.334 58.929 -1.595 RESID 165 (K): CB 32.996 32.996 32.384 0.612 RESID 165 (K): H 8.153 8.153 7.868 0.285 RESID 166 (G): N 109.574 109.574 106.926 2.648 RESID 166 (G): C 176.210 176.210 176.022 0.188 RESID 166 (G): CA 45.768 45.768 46.955 -1.187 RESID 166 (G): H 8.467 8.467 8.236 0.231 RESID 167 (Q): N 119.816 119.816 119.552 0.264 RESID 167 (Q): HA 4.315 4.315 4.078 0.237 RESID 167 (Q): CA 56.242 56.242 58.267 -2.025 RESID 167 (Q): CB 29.532 29.532 28.226 1.306 RESID 167 (Q): H 8.156 8.156 7.709 0.447 RESID 168 (E): N 121.814 121.814 120.154 1.660 RESID 168 (E): HA 4.221 4.221 4.123 0.098 RESID 168 (E): CA 57.379 57.379 57.708 -0.329 RESID 168 (E): CB 30.090 30.090 29.587 0.503 RESID 168 (E): H 8.551 8.551 7.710 0.841 RESID 169 (R): N 121.365 121.365 118.602 2.763 RESID 169 (R): HA 4.424 4.424 4.190 0.234 RESID 169 (R): CA 56.261 56.261 57.422 -1.161 RESID 169 (R): CB 30.948 30.948 30.453 0.495 RESID 169 (R): H 8.300 8.300 7.505 0.795 RESID 170 (L): N 123.133 123.133 118.402 4.731 RESID 170 (L): HA 4.305 4.305 4.228 0.077 RESID 170 (L): CA 55.390 55.390 55.561 -0.171 RESID 170 (L): CB 42.448 42.448 42.888 -0.440 RESID 170 (L): H 8.194 8.194 7.355 0.839 N HA C CA CB H RESID 4 (S): 0.344 0.078 0.898 -1.773 0.702 0.949 RESID 5 (N): 3.780 0.001 -0.802 1.076 1.014 0.407 RESID 6 (R): -0.385 -0.047 -0.768 0.531 ----- 0.515 RESID 7 (E): -1.527 0.033 0.411 -0.173 0.734 0.271 RESID 8 (L): 0.580 0.026 -0.955 0.339 1.454 0.339 RESID 9 (V): -0.738 0.008 1.723 1.034 0.705 0.308 RESID 10 (V): -2.513 -0.478 0.787 0.007 0.534 -0.088 RESID 11 (D): 1.932 -0.123 -0.520 1.543 2.539 -0.382 RESID 12 (F): 0.676 -0.252 1.188 2.057 0.846 0.675 RESID 13 (L): -3.245 0.172 0.561 -0.228 0.193 0.726 RESID 14 (S): -0.385 0.032 0.685 0.541 -0.371 0.080 RESID 15 (Y): 4.950 0.157 1.948 -0.245 -0.401 0.643 RESID 16 (K): 0.994 -0.174 1.639 0.681 -2.322 0.875 RESID 17 (L): -1.970 0.024 -1.816 0.796 -0.001 0.554 RESID 18 (S): 2.759 0.585 2.552 0.245 -0.162 0.583 RESID 19 (Q): 5.340 -0.146 0.309 1.102 0.571 0.036 RESID 20 (K): -1.041 0.001 -1.614 -1.491 -0.736 -0.321 RESID 21 (G): -1.480 ----- 0.370 0.431 ----- -0.477 RESID 22 (Y): 1.114 0.229 0.887 -1.347 -1.574 -0.424 RESID 23 (S): 0.737 0.066 -0.528 1.009 -0.174 -0.170 RESID 24 (W): 0.208 -0.338 -0.342 0.343 0.924 0.128 RESID 25 (S): -4.244 1.162 -1.209 0.473 0.630 0.383 RESID 26 (Q): -1.106 0.023 -0.341 -0.523 0.425 -0.444 RESID 27 (F): 0.829 -0.071 0.442 0.646 1.098 -0.265 RESID 28 (S): -1.231 -0.407 -0.170 0.420 -0.770 -0.231 RESID 29 (D): 4.492 -0.274 -1.252 -0.833 -0.907 0.050 RESID 30 (V): -1.706 0.257 -0.934 -4.006 2.741 0.330 RESID 31 (E): 6.195 -0.304 -1.633 -1.182 1.256 -0.180 RESID 32 (E): 2.112 0.166 -1.165 -2.111 0.775 0.454 RESID 33 (N): 4.053 0.052 -0.434 -1.205 -0.666 0.514 RESID 34 (R): 1.258 -0.198 1.779 0.726 -0.811 0.866 RESID 35 (T): 1.769 -0.429 0.533 1.319 0.263 -0.077 RESID 36 (E): -3.061 -0.107 -0.428 0.127 0.036 -0.383 RESID 37 (A): 0.749 0.249 ----- -0.450 0.043 0.128 RESID 38 (P): ----- 0.098 0.384 0.737 -0.267 ----- RESID 39 (E): 3.820 0.191 1.402 -0.551 0.835 0.041 RESID 40 (G): 3.751 ----- 0.468 1.052 ----- 0.977 RESID 41 (T): -2.977 0.123 -0.006 -2.004 0.644 0.278 RESID 42 (E): 3.801 -0.081 -0.944 -0.309 -0.314 0.363 RESID 43 (S): 0.055 0.474 -0.353 -1.778 1.199 -0.108 RESID 44 (E): -1.682 0.052 -0.019 -0.227 0.681 -0.128 RESID 45 (A): 0.381 -0.073 1.075 0.323 0.261 0.644 RESID 46 (V): 1.069 -0.289 -0.527 0.698 0.050 0.214 RESID 47 (K): -1.219 -0.101 0.270 0.565 0.800 -1.294 RESID 48 (Q): -2.694 -0.400 -0.967 0.859 -0.048 0.628 RESID 49 (A): -2.978 -0.198 -0.096 0.104 -0.092 -0.366 RESID 50 (L): 0.666 0.345 0.211 -0.013 1.320 -0.021 RESID 51 (R): 2.035 -0.717 -0.181 1.517 1.229 0.098 RESID 52 (E): -4.102 -0.091 1.387 0.334 0.454 0.367 RESID 53 (A): 1.159 0.140 0.997 0.264 0.430 0.390 RESID 54 (G): 1.159 ----- -0.086 0.276 ----- 0.233 RESID 55 (D): 0.161 -0.410 -0.165 0.728 -1.503 0.428 RESID 56 (E): 1.173 0.086 -0.190 0.620 -0.011 -0.095 RESID 57 (F): 2.676 -0.359 -0.069 1.581 0.866 0.764 RESID 58 (E): -1.599 -0.503 -1.221 0.068 0.082 0.523 RESID 59 (L): 1.493 -0.085 0.690 0.442 1.758 0.336 RESID 60 (R): -2.749 0.015 ----- -0.077 0.552 0.043 RESID 64 (A): 0.375 0.234 ----- -0.748 1.329 0.289 RESID 65 (F): -2.798 ----- -1.877 ----- 1.058 0.667 RESID 66 (S): 1.472 0.190 -1.330 -1.090 0.372 -0.159 RESID 67 (D): 1.142 0.126 -1.303 -1.154 -0.188 0.550 RESID 68 (L): 1.432 -0.089 0.772 1.187 1.827 0.292 RESID 69 (T): -2.084 -0.196 1.161 1.070 0.180 1.147 RESID 70 (S): 1.683 0.119 2.654 0.294 -0.249 -0.177 RESID 71 (Q): -0.181 -0.168 -1.021 0.247 ----- 0.291 RESID 72 (L): -1.151 0.056 ----- -1.236 0.609 -0.792 RESID 73 (H): 2.854 0.162 -1.010 -1.549 -1.359 -0.278 RESID 74 (I): 1.441 0.320 -1.592 -2.105 1.539 0.253 RESID 75 (T): 1.928 1.035 ----- -4.714 2.395 -0.917 RESID 76 (P): ----- 0.130 ----- 3.429 -0.344 ----- RESID 77 (G): ----- ----- -0.926 -1.382 ----- ----- RESID 78 (T): -3.673 0.635 0.080 -1.522 1.584 -0.400 RESID 79 (A): 0.744 -0.169 -0.728 2.422 2.147 -0.179 RESID 80 (Y): 1.841 -1.643 0.011 1.568 -0.467 0.881 RESID 81 (Q): -0.047 0.165 1.665 1.667 -0.980 0.823 RESID 82 (S): -1.573 0.076 -1.727 1.143 -0.219 0.321 RESID 83 (F): 0.423 -0.518 -1.217 2.720 0.922 -0.342 RESID 84 (E): -2.204 0.198 -0.656 -0.567 1.339 0.675 RESID 85 (Q): -0.217 -0.072 0.532 0.695 0.205 0.036 RESID 86 (V): -0.455 -0.431 0.082 1.221 0.734 0.587 RESID 87 (V): -2.801 -0.502 -0.159 1.187 -0.186 -0.247 RESID 88 (N): -1.591 -0.395 1.416 -1.968 -1.116 0.019 RESID 89 (E): -1.315 0.087 -1.147 -0.368 1.520 -0.233 RESID 90 (L): 4.803 -0.379 -1.549 0.939 0.329 -0.132 RESID 91 (F): -4.884 0.744 1.673 -1.205 -1.640 -0.445 RESID 92 (R): 3.703 0.052 1.022 3.192 -0.133 0.356 RESID 93 (D): -7.807 0.197 0.749 -1.640 -1.131 0.555 RESID 94 (G): 0.976 ----- -3.301 0.450 ----- -0.605 RESID 95 (V): -4.910 -0.053 -0.912 -1.499 4.494 -0.080 RESID 96 (N): -6.774 -0.769 -1.714 1.387 -0.931 -1.600 RESID 97 (W): -2.359 -0.736 0.336 -0.234 2.590 -0.578 RESID 98 (G): 1.044 ----- 0.337 1.115 ----- -0.331 RESID 99 (R): -1.396 -0.314 -0.767 1.794 1.948 0.642 RESID 100 (I): 1.182 -0.023 0.070 2.715 -0.358 0.350 RESID 101 (V): 3.154 -0.306 0.981 1.830 -0.426 0.934 RESID 102 (A): 0.305 -0.095 -1.326 0.480 1.707 0.556 RESID 103 (F): -1.182 -0.641 -0.544 -0.771 -0.175 -0.197 RESID 104 (F): 4.033 -0.474 1.092 5.159 -0.715 -0.220 RESID 105 (S): -3.249 1.738 1.283 1.970 0.506 1.003 RESID 106 (F): 4.498 -0.007 -1.606 1.337 0.815 0.339 RESID 107 (G): -1.523 ----- 0.687 2.398 ----- 0.900 RESID 108 (G): -2.410 ----- -1.289 1.412 ----- 1.090 RESID 109 (A): 1.055 0.079 2.065 0.588 -0.058 -0.158 RESID 110 (L): -2.305 -0.563 0.807 0.715 1.926 0.568 RESID 111 (C): 0.825 -0.104 -1.057 0.762 -0.627 0.168 RESID 112 (V): -0.981 -0.054 -0.291 1.139 0.361 0.701 RESID 113 (E): -0.281 0.154 -0.595 -0.052 0.533 -0.533 RESID 114 (S): -0.046 -0.470 -0.508 2.254 -1.542 0.097 RESID 115 (V): -0.644 -0.483 -1.805 2.009 0.123 -0.068 RESID 116 (D): -0.671 0.022 0.557 0.519 0.521 -0.568 RESID 117 (K): -2.523 0.133 -0.232 -0.213 0.239 0.208 RESID 118 (E): -2.230 0.140 0.415 0.402 -0.145 -0.259 RESID 119 (M): 3.349 0.244 0.846 -0.300 0.362 0.881 RESID 120 (Q): 0.049 -0.160 0.363 1.683 1.092 0.655 RESID 121 (V): 3.839 0.169 0.415 -0.442 0.482 0.590 RESID 122 (L): -5.074 -0.242 -1.021 -1.308 2.151 -0.167 RESID 123 (V): 1.630 -0.198 -1.199 1.287 0.167 0.138 RESID 124 (S): -3.173 -0.454 0.938 -0.451 -0.617 0.805 RESID 125 (R): 1.064 -0.593 -3.692 -0.430 -0.318 -0.845 RESID 126 (I): -2.759 -0.864 0.368 -0.479 0.432 -0.454 RESID 127 (A): -2.682 -0.108 -0.068 0.324 0.756 -0.279 RESID 128 (A): -1.941 0.195 1.534 0.095 -0.372 -0.294 RESID 129 (W): 2.958 0.324 2.258 -3.367 -0.671 1.167 RESID 130 (M): -0.390 0.074 -1.014 0.431 3.195 0.246 RESID 131 (A): 0.832 -0.161 -0.885 1.250 -0.561 0.546 RESID 132 (T): -2.372 0.118 -0.196 -0.875 0.181 0.478 RESID 133 (Y): 0.616 -0.260 0.601 1.612 0.750 -0.725 RESID 134 (L): -1.187 0.074 -0.767 1.097 0.704 -0.310 RESID 135 (N): -0.726 -0.105 -0.662 -0.131 0.703 -0.025 RESID 136 (D): -2.151 -0.162 -0.257 -0.164 -0.663 0.194 RESID 137 (H): -3.855 0.083 -0.996 -2.649 0.131 0.038 RESID 138 (L): -2.286 0.205 -1.279 -0.651 1.207 -0.512 RESID 139 (E): 1.457 0.419 ----- -1.188 -0.364 -0.221 RESID 140 (P): ----- 0.089 0.702 0.643 -0.458 ----- RESID 141 (W): -0.632 -0.459 0.822 2.279 -0.515 -0.285 RESID 142 (I): 3.756 -0.474 0.837 0.685 1.005 -0.191 RESID 143 (Q): 0.067 0.023 0.272 0.032 0.461 0.510 RESID 144 (E): 0.268 0.069 -0.345 -0.610 1.394 -0.109 RESID 145 (N): 2.226 -0.424 -1.325 0.488 -1.274 -0.634 RESID 146 (G): -2.355 ----- 1.943 0.696 ----- -0.561 RESID 147 (G): 1.450 ----- -0.983 0.240 ----- 1.031 RESID 148 (W): -3.035 -0.074 1.101 -0.130 0.170 -0.120 RESID 149 (D): -1.505 -0.055 1.594 -0.679 0.656 0.064 RESID 150 (T): 1.839 -0.103 -0.936 0.765 -0.168 -0.717 RESID 151 (F): 0.896 -1.146 0.005 0.838 -1.032 -1.205 RESID 152 (V): -0.506 -0.843 0.885 1.452 0.505 0.393 RESID 153 (E): 0.929 -0.174 0.685 0.686 0.305 -0.240 RESID 154 (L): -0.386 -0.008 0.578 0.661 2.110 0.358 RESID 155 (Y): -0.999 -0.409 0.140 2.131 1.380 -0.075 RESID 156 (G): 1.178 ----- -0.505 1.082 ----- 0.798 RESID 157 (N): -1.343 0.096 -0.398 -0.842 0.065 -0.116 RESID 158 (N): -6.191 0.215 1.302 -2.956 0.563 0.152 RESID 159 (A): 0.366 0.097 -4.427 -1.261 0.882 0.024 RESID 160 (A): 2.041 0.110 -1.598 -1.194 0.395 -0.201 RESID 161 (A): 0.529 0.206 -1.312 -1.551 0.817 0.229 RESID 162 (E): 1.698 0.191 -1.938 -1.208 0.888 -0.447 RESID 163 (S): -1.567 0.163 -1.862 -1.947 0.370 0.538 RESID 164 (R): 2.212 0.091 ----- -0.592 0.523 -0.090 RESID 165 (K): 1.047 0.071 ----- -1.595 0.612 0.285 RESID 166 (G): 2.648 ----- 0.188 -1.187 ----- 0.231 RESID 167 (Q): 0.264 0.237 ----- -2.025 1.306 0.447 RESID 168 (E): 1.660 0.098 ----- -0.329 0.503 0.841 RESID 169 (R): 2.763 0.234 ----- -1.161 0.495 0.795 RESID 170 (L): 4.731 0.077 ----- -0.171 -0.440 0.839 DATA CS_STAT_INFO N RMS: 2.475 ppm Count: 160 Average Difference: 0.003 +/- 2.483 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 176 Average Difference: 0.005 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 152 Average Difference: 0.120 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 164 Average Difference: -0.138 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 1.066 ppm Count: 151 Average Difference: -0.389 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 160 Average Difference: -0.131 +/- 0.511 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.116 0.259 RESID 3 (Q): C 176.529 176.529 176.641 -0.112 RESID 3 (Q): CA 56.755 56.755 57.973 -1.218 RESID 3 (Q): CB 29.317 29.317 28.509 0.808 RESID 4 (S): N 116.817 116.817 113.186 3.631 RESID 4 (S): HA 4.446 4.446 4.255 0.191 RESID 4 (S): C 176.098 176.098 175.179 0.919 RESID 4 (S): CA 59.147 59.147 59.651 -0.504 RESID 4 (S): CB 63.459 63.459 62.599 0.860 RESID 4 (S): H 8.641 8.641 8.354 0.287 RESID 5 (N): N 122.817 122.817 120.375 2.442 RESID 5 (N): HA 4.036 4.036 4.414 -0.378 RESID 5 (N): C 176.367 176.367 177.072 -0.705 RESID 5 (N): CA 56.222 56.222 55.072 1.151 RESID 5 (N): CB 38.469 38.469 38.019 0.450 RESID 5 (N): H 8.589 8.589 7.891 0.698 RESID 6 (R): N 120.088 120.088 120.083 0.005 RESID 6 (R): HA 3.920 3.920 3.999 -0.079 RESID 6 (R): C 177.286 177.286 178.065 -0.779 RESID 6 (R): CA 59.911 59.911 59.400 0.511 RESID 6 (R): H 8.230 8.230 7.633 0.597 RESID 7 (E): N 117.907 117.907 119.361 -1.454 RESID 7 (E): HA 3.882 3.882 3.896 -0.014 RESID 7 (E): C 179.300 179.300 179.177 0.123 RESID 7 (E): CA 59.466 59.466 59.083 0.383 RESID 7 (E): CB 29.693 29.693 29.024 0.669 RESID 7 (E): H 7.975 7.975 7.655 0.320 RESID 8 (L): N 119.766 119.766 116.908 2.858 RESID 8 (L): HA 3.856 3.856 4.053 -0.197 RESID 8 (L): C 178.375 178.375 178.245 0.130 RESID 8 (L): CA 58.251 58.251 57.052 1.199 RESID 8 (L): CB 42.104 42.104 40.934 1.171 RESID 8 (L): H 7.749 7.749 7.510 0.239 RESID 9 (V): N 117.742 117.742 117.160 0.582 RESID 9 (V): HA 3.665 3.665 3.826 -0.162 RESID 9 (V): C 179.838 179.838 177.581 2.257 RESID 9 (V): CA 67.818 67.818 65.759 2.059 RESID 9 (V): CB 32.498 32.498 32.203 0.295 RESID 9 (V): H 7.716 7.716 7.365 0.351 RESID 10 (V): N 117.760 117.760 120.762 -3.002 RESID 10 (V): HA 2.815 2.815 3.339 -0.524 RESID 10 (V): C 178.668 178.668 177.364 1.304 RESID 10 (V): CA 67.110 67.110 67.560 -0.450 RESID 10 (V): CB 31.467 31.467 31.077 0.390 RESID 10 (V): H 8.426 8.426 8.623 -0.197 RESID 11 (D): N 121.135 121.135 118.970 2.165 RESID 11 (D): HA 4.064 4.064 3.968 0.096 RESID 11 (D): C 177.488 177.488 178.183 -0.695 RESID 11 (D): CA 58.996 58.996 56.991 2.005 RESID 11 (D): CB 43.390 43.390 40.463 2.927 RESID 11 (D): H 8.192 8.192 8.037 0.155 RESID 12 (F): N 120.222 120.222 117.496 2.726 RESID 12 (F): HA 3.963 3.963 4.510 -0.547 RESID 12 (F): C 178.008 178.008 177.611 0.397 RESID 12 (F): CA 63.432 63.432 61.068 2.364 RESID 12 (F): CB 40.081 40.081 39.518 0.563 RESID 12 (F): H 8.246 8.246 7.550 0.696 RESID 13 (L): N 116.847 116.847 121.273 -4.426 RESID 13 (L): HA 3.977 3.977 3.884 0.093 RESID 13 (L): C 179.511 179.511 178.709 0.802 RESID 13 (L): CA 58.421 58.421 59.146 -0.725 RESID 13 (L): CB 41.726 41.726 41.533 0.193 RESID 13 (L): H 8.918 8.918 8.301 0.617 RESID 14 (S): N 114.271 114.271 114.650 -0.379 RESID 14 (S): HA 4.272 4.272 4.217 0.055 RESID 14 (S): C 177.166 177.166 176.454 0.712 RESID 14 (S): CA 62.926 62.926 62.082 0.844 RESID 14 (S): CB 62.677 62.677 63.174 -0.497 RESID 14 (S): H 8.559 8.559 8.387 0.172 RESID 15 (Y): N 125.292 125.292 122.875 2.417 RESID 15 (Y): HA 4.389 4.389 4.255 0.134 RESID 15 (Y): C 178.269 178.269 177.398 0.871 RESID 15 (Y): CA 60.215 60.215 61.713 -1.498 RESID 15 (Y): CB 38.151 38.151 38.616 -0.465 RESID 15 (Y): H 8.305 8.305 7.583 0.722 RESID 16 (K): N 120.173 120.173 118.553 1.620 RESID 16 (K): HA 3.804 3.804 4.177 -0.373 RESID 16 (K): C 180.415 180.415 178.207 2.208 RESID 16 (K): CA 57.438 57.438 57.948 -0.510 RESID 16 (K): CB 30.037 30.037 32.169 -2.132 RESID 16 (K): H 8.264 8.264 8.178 0.086 RESID 17 (L): N 118.800 118.800 119.689 -0.889 RESID 17 (L): HA 4.058 4.058 4.403 -0.345 RESID 17 (L): C 177.105 177.105 179.090 -1.985 RESID 17 (L): CA 58.793 58.793 56.165 2.628 RESID 17 (L): CB 41.425 41.425 40.874 0.551 RESID 17 (L): H 8.693 8.693 8.006 0.687 RESID 18 (S): N 117.762 117.762 115.441 2.321 RESID 18 (S): HA 4.706 4.706 4.215 0.491 RESID 18 (S): C 178.503 178.503 176.141 2.362 RESID 18 (S): CA 61.704 61.704 61.046 0.658 RESID 18 (S): CB 62.859 62.859 63.034 -0.175 RESID 18 (S): H 8.437 8.437 7.663 0.774 RESID 19 (Q): N 122.817 122.817 117.377 5.440 RESID 19 (Q): HA 4.018 4.018 4.211 -0.193 RESID 19 (Q): C 177.172 177.172 177.056 0.116 RESID 19 (Q): CA 58.499 58.499 57.497 1.002 RESID 19 (Q): CB 28.990 28.990 28.614 0.376 RESID 19 (Q): H 7.652 7.652 7.601 0.051 RESID 20 (K): N 116.692 116.692 117.733 -1.041 RESID 20 (K): HA 4.425 4.425 4.521 -0.096 RESID 20 (K): C 175.539 175.539 177.354 -1.815 RESID 20 (K): CA 54.153 54.153 55.775 -1.622 RESID 20 (K): CB 32.916 32.916 33.822 -0.906 RESID 20 (K): H 7.266 7.266 7.833 -0.567 RESID 21 (G): N 105.457 105.457 107.055 -1.598 RESID 21 (G): C 174.021 174.021 173.928 0.093 RESID 21 (G): CA 45.456 45.456 45.147 0.309 RESID 21 (G): H 7.589 7.589 8.106 -0.517 RESID 22 (Y): N 119.668 119.668 119.211 0.457 RESID 22 (Y): HA 5.116 5.116 4.889 0.227 RESID 22 (Y): C 175.042 175.042 174.305 0.737 RESID 22 (Y): CA 55.437 55.437 57.034 -1.597 RESID 22 (Y): CB 41.219 41.219 42.408 -1.189 RESID 22 (Y): H 7.842 7.842 8.294 -0.452 RESID 23 (S): N 115.031 115.031 114.438 0.593 RESID 23 (S): HA 4.941 4.941 4.881 0.060 RESID 23 (S): C 174.557 174.557 174.679 -0.122 RESID 23 (S): CA 56.706 56.706 55.456 1.250 RESID 23 (S): CB 65.093 65.093 65.151 -0.058 RESID 23 (S): H 8.634 8.634 8.575 0.059 RESID 24 (W): N 127.808 127.808 129.012 -1.204 RESID 24 (W): HA 4.297 4.297 4.581 -0.284 RESID 24 (W): C 176.997 176.997 177.436 -0.439 RESID 24 (W): CA 60.593 60.593 60.762 -0.169 RESID 24 (W): CB 30.889 30.889 29.818 1.071 RESID 24 (W): H 9.091 9.091 9.189 -0.098 RESID 25 (S): N 111.115 111.115 115.120 -4.005 RESID 25 (S): HA 4.079 4.079 2.973 1.106 RESID 25 (S): C 175.305 175.305 176.138 -0.833 RESID 25 (S): CA 60.439 60.439 60.143 0.296 RESID 25 (S): CB 62.973 62.973 62.104 0.869 RESID 25 (S): H 8.301 8.301 8.086 0.215 RESID 26 (Q): N 119.253 119.253 119.101 0.152 RESID 26 (Q): HA 3.857 3.857 3.797 0.060 RESID 26 (Q): C 176.318 176.318 176.100 0.218 RESID 26 (Q): CA 57.258 57.258 57.688 -0.430 RESID 26 (Q): CB 28.738 28.738 28.087 0.651 RESID 26 (Q): H 7.478 7.478 8.246 -0.768 RESID 27 (F): N 115.735 115.735 114.193 1.542 RESID 27 (F): HA 4.603 4.603 4.716 -0.113 RESID 27 (F): C 174.852 174.852 174.334 0.518 RESID 27 (F): CA 56.468 56.468 55.738 0.730 RESID 27 (F): CB 40.305 40.305 39.542 0.763 RESID 27 (F): H 7.221 7.221 7.611 -0.390 RESID 28 (S): N 113.528 113.528 115.243 -1.715 RESID 28 (S): HA 4.088 4.088 4.502 -0.414 RESID 28 (S): C 173.632 173.632 173.969 -0.337 RESID 28 (S): CA 57.445 57.445 57.035 0.410 RESID 28 (S): CB 63.955 63.955 64.685 -0.730 RESID 28 (S): H 7.161 7.161 7.062 0.099 RESID 29 (D): N 122.859 122.859 118.835 4.024 RESID 29 (D): HA 4.590 4.590 4.613 -0.023 RESID 29 (D): C 176.298 176.298 177.535 -1.237 RESID 29 (D): CA 54.109 54.109 55.044 -0.935 RESID 29 (D): CB 41.254 41.254 41.721 -0.467 RESID 29 (D): H 8.356 8.356 8.217 0.139 RESID 30 (V): N 119.305 119.305 119.162 0.143 RESID 30 (V): HA 4.093 4.093 3.765 0.328 RESID 30 (V): C 176.189 176.189 177.395 -1.206 RESID 30 (V): CA 62.422 62.422 66.648 -4.226 RESID 30 (V): CB 33.194 33.194 31.731 1.463 RESID 30 (V): H 7.967 7.967 7.483 0.484 RESID 31 (E): N 124.780 124.780 118.071 6.709 RESID 31 (E): HA 4.295 4.295 4.384 -0.089 RESID 31 (E): C 176.499 176.499 177.559 -1.060 RESID 31 (E): CA 56.578 56.578 57.600 -1.022 RESID 31 (E): CB 30.343 30.343 28.480 1.863 RESID 31 (E): H 8.548 8.548 8.830 -0.282 RESID 32 (E): N 122.420 122.420 119.810 2.610 RESID 32 (E): HA 4.233 4.233 4.211 0.022 RESID 32 (E): C 176.164 176.164 176.630 -0.466 RESID 32 (E): CA 56.665 56.665 58.159 -1.494 RESID 32 (E): CB 30.498 30.498 30.127 0.371 RESID 32 (E): H 8.457 8.457 8.360 0.097 RESID 33 (N): N 119.783 119.783 119.174 0.609 RESID 33 (N): HA 4.689 4.689 4.947 -0.258 RESID 33 (N): C 174.996 174.996 173.639 1.357 RESID 33 (N): CA 53.396 53.396 53.104 0.292 RESID 33 (N): CB 38.999 38.999 39.312 -0.312 RESID 33 (N): H 8.529 8.529 8.169 0.360 RESID 34 (R): N 122.217 122.217 121.146 1.071 RESID 34 (R): HA 4.425 4.425 4.622 -0.197 RESID 34 (R): C 176.461 176.461 175.550 0.911 RESID 34 (R): CA 56.149 56.149 55.009 1.140 RESID 34 (R): CB 30.959 30.959 31.777 -0.819 RESID 34 (R): H 8.365 8.365 7.889 0.476 RESID 35 (T): N 115.986 115.986 112.857 3.129 RESID 35 (T): HA 4.328 4.328 4.415 -0.087 RESID 35 (T): C 174.409 174.409 175.036 -0.627 RESID 35 (T): CA 62.108 62.108 61.709 0.399 RESID 35 (T): CB 69.854 69.854 69.749 0.105 RESID 35 (T): H 8.300 8.300 8.246 0.054 RESID 36 (E): N 123.177 123.177 120.263 2.914 RESID 36 (E): HA 4.311 4.311 4.217 0.094 RESID 36 (E): C 175.637 175.637 176.223 -0.586 RESID 36 (E): CA 56.354 56.354 56.903 -0.549 RESID 36 (E): CB 30.431 30.431 29.664 0.767 RESID 36 (E): H 8.423 8.423 8.461 -0.038 RESID 37 (A): N 126.240 126.240 123.608 2.632 RESID 37 (A): HA 4.611 4.611 4.593 0.018 RESID 37 (A): CA 50.603 50.603 50.385 0.218 RESID 37 (A): CB 18.656 18.656 18.740 -0.084 RESID 37 (A): H 8.321 8.321 8.131 0.190 RESID 38 (P): HA 4.427 4.427 4.430 -0.003 RESID 38 (P): C 177.061 177.061 177.211 -0.150 RESID 38 (P): CA 63.229 63.229 62.829 0.400 RESID 38 (P): CB 32.216 32.216 32.311 -0.095 RESID 39 (E): N 121.250 121.250 120.588 0.662 RESID 39 (E): HA 4.298 4.298 4.300 -0.002 RESID 39 (E): C 177.118 177.118 176.105 1.013 RESID 39 (E): CA 56.993 56.993 57.025 -0.032 RESID 39 (E): CB 30.524 30.524 29.552 0.972 RESID 39 (E): H 8.648 8.648 8.872 -0.224 RESID 40 (G): N 110.347 110.347 109.939 0.408 RESID 40 (G): C 174.654 174.654 174.662 -0.008 RESID 40 (G): CA 45.645 45.645 45.270 0.375 RESID 40 (G): H 8.533 8.533 7.966 0.567 RESID 41 (T): N 113.025 113.025 115.756 -2.731 RESID 41 (T): HA 4.388 4.388 4.145 0.243 RESID 41 (T): C 175.573 175.573 175.804 -0.231 RESID 41 (T): CA 62.426 62.426 62.771 -0.345 RESID 41 (T): CB 70.005 70.005 68.609 1.395 RESID 41 (T): H 8.229 8.229 8.638 -0.409 RESID 42 (E): N 123.335 123.335 121.176 2.159 RESID 42 (E): HA 4.335 4.335 3.910 0.425 RESID 42 (E): C 177.283 177.283 177.904 -0.621 RESID 42 (E): CA 57.760 57.760 59.065 -1.304 RESID 42 (E): CB 29.844 29.844 28.132 1.712 RESID 42 (E): H 8.887 8.887 8.729 0.158 RESID 43 (S): N 115.443 115.443 115.761 -0.318 RESID 43 (S): HA 4.417 4.417 3.734 0.683 RESID 43 (S): C 175.798 175.798 176.281 -0.483 RESID 43 (S): CA 59.056 59.056 61.007 -1.950 RESID 43 (S): CB 63.783 63.783 62.421 1.362 RESID 43 (S): H 8.468 8.468 7.752 0.716 RESID 44 (E): N 123.106 123.106 123.273 -0.167 RESID 44 (E): HA 3.992 3.992 3.812 0.180 RESID 44 (E): C 177.925 177.925 178.512 -0.587 RESID 44 (E): CA 59.108 59.108 59.359 -0.251 RESID 44 (E): CB 29.565 29.565 29.567 -0.001 RESID 44 (E): H 8.282 8.282 7.588 0.694 RESID 45 (A): N 120.850 120.850 120.344 0.506 RESID 45 (A): HA 4.147 4.147 4.206 -0.059 RESID 45 (A): C 180.635 180.635 179.695 0.940 RESID 45 (A): CA 55.241 55.241 54.925 0.316 RESID 45 (A): CB 18.716 18.716 18.354 0.362 RESID 45 (A): H 8.233 8.233 7.785 0.448 RESID 46 (V): N 118.913 118.913 118.057 0.856 RESID 46 (V): HA 3.503 3.503 3.814 -0.311 RESID 46 (V): C 176.771 176.771 177.382 -0.611 RESID 46 (V): CA 66.229 66.229 65.225 1.004 RESID 46 (V): CB 31.865 31.865 31.854 0.011 RESID 46 (V): H 7.548 7.548 7.283 0.265 RESID 47 (K): N 117.935 117.935 118.826 -0.891 RESID 47 (K): HA 3.737 3.737 4.014 -0.277 RESID 47 (K): C 178.951 178.951 178.910 0.041 RESID 47 (K): CA 59.828 59.828 59.410 0.418 RESID 47 (K): CB 32.573 32.573 31.771 0.802 RESID 47 (K): H 7.456 7.456 8.582 -1.126 RESID 48 (Q): N 116.287 116.287 118.716 -2.429 RESID 48 (Q): HA 3.717 3.717 4.056 -0.339 RESID 48 (Q): C 177.590 177.590 178.657 -1.067 RESID 48 (Q): CA 59.075 59.075 58.455 0.620 RESID 48 (Q): CB 28.165 28.165 28.137 0.028 RESID 48 (Q): H 8.179 8.179 7.727 0.452 RESID 49 (A): N 120.449 120.449 121.881 -1.432 RESID 49 (A): HA 4.267 4.267 4.375 -0.108 RESID 49 (A): C 179.633 179.633 179.454 0.179 RESID 49 (A): CA 55.095 55.095 54.553 0.542 RESID 49 (A): CB 18.769 18.769 18.803 -0.034 RESID 49 (A): H 7.814 7.814 7.929 -0.115 RESID 50 (L): N 120.427 120.427 119.985 0.442 RESID 50 (L): HA 4.148 4.148 4.229 -0.081 RESID 50 (L): C 179.311 179.311 179.082 0.229 RESID 50 (L): CA 58.647 58.647 57.747 0.900 RESID 50 (L): CB 42.388 42.388 41.280 1.108 RESID 50 (L): H 8.484 8.484 8.177 0.307 RESID 51 (R): N 118.902 118.902 117.832 1.070 RESID 51 (R): HA 3.819 3.819 4.424 -0.605 RESID 51 (R): C 178.533 178.533 178.416 0.117 RESID 51 (R): CA 61.065 61.065 59.078 1.987 RESID 51 (R): CB 30.927 30.927 29.780 1.147 RESID 51 (R): H 8.254 8.254 8.158 0.096 RESID 52 (E): N 116.705 116.705 121.275 -4.570 RESID 52 (E): HA 4.174 4.174 4.176 -0.002 RESID 52 (E): C 180.043 180.043 178.804 1.239 RESID 52 (E): CA 59.602 59.602 59.262 0.340 RESID 52 (E): CB 29.710 29.710 29.526 0.184 RESID 52 (E): H 8.004 8.004 7.787 0.217 RESID 53 (A): N 123.844 123.844 121.541 2.303 RESID 53 (A): HA 4.498 4.498 4.160 0.338 RESID 53 (A): C 181.211 181.211 179.797 1.414 RESID 53 (A): CA 55.332 55.332 54.712 0.621 RESID 53 (A): CB 19.172 19.172 18.301 0.871 RESID 53 (A): H 8.902 8.902 8.642 0.260 RESID 54 (G): N 107.440 107.440 107.130 0.310 RESID 54 (G): C 176.292 176.292 175.649 0.643 RESID 54 (G): CA 47.128 47.128 47.147 -0.019 RESID 54 (G): H 9.226 9.226 8.430 0.796 RESID 55 (D): N 124.089 124.089 122.308 1.781 RESID 55 (D): HA 4.554 4.554 4.357 0.197 RESID 55 (D): C 179.131 179.131 178.609 0.522 RESID 55 (D): CA 57.971 57.971 57.584 0.387 RESID 55 (D): CB 39.803 39.803 41.041 -1.238 RESID 55 (D): H 8.673 8.673 8.083 0.590 RESID 56 (E): N 121.669 121.669 118.324 3.345 RESID 56 (E): HA 4.173 4.173 4.168 0.005 RESID 56 (E): C 178.660 178.660 178.256 0.404 RESID 56 (E): CA 59.685 59.685 58.486 1.199 RESID 56 (E): CB 29.569 29.569 29.849 -0.279 RESID 56 (E): H 8.282 8.282 7.684 0.598 RESID 57 (F): N 122.187 122.187 119.803 2.384 RESID 57 (F): HA 4.058 4.058 4.496 -0.438 RESID 57 (F): C 176.939 176.939 177.121 -0.182 RESID 57 (F): CA 62.544 62.544 60.654 1.890 RESID 57 (F): CB 40.424 40.424 40.396 0.028 RESID 57 (F): H 8.700 8.700 7.912 0.788 RESID 58 (E): N 118.258 118.258 119.808 -1.550 RESID 58 (E): HA 3.790 3.790 3.707 0.083 RESID 58 (E): C 177.688 177.688 178.744 -1.056 RESID 58 (E): CA 59.740 59.740 59.509 0.231 RESID 58 (E): CB 30.006 30.006 29.436 0.570 RESID 58 (E): H 8.695 8.695 8.851 -0.156 RESID 59 (L): N 118.684 118.684 115.650 3.034 RESID 59 (L): HA 4.035 4.035 3.941 0.094 RESID 59 (L): C 179.379 179.379 178.745 0.634 RESID 59 (L): CA 58.034 58.034 57.603 0.431 RESID 59 (L): CB 42.266 42.266 41.342 0.924 RESID 59 (L): H 7.941 7.941 7.405 0.536 RESID 60 (R): N 117.228 117.228 118.669 -1.441 RESID 60 (R): HA 3.774 3.774 3.921 -0.147 RESID 60 (R): CA 58.716 58.716 58.874 -0.158 RESID 60 (R): CB 30.428 30.428 29.919 0.509 RESID 60 (R): H 7.587 7.587 7.798 -0.211 RESID 64 (A): N 121.699 121.699 120.243 1.456 RESID 64 (A): HA 4.379 4.379 4.437 -0.058 RESID 64 (A): CA 53.756 53.756 54.084 -0.328 RESID 64 (A): CB 19.538 19.538 19.332 0.206 RESID 64 (A): H 8.076 8.076 7.994 0.082 RESID 65 (F): N 115.362 115.362 117.440 -2.078 RESID 65 (F): C 176.282 176.282 177.198 -0.916 RESID 65 (F): CB 39.029 39.029 38.662 0.367 RESID 65 (F): H 8.191 8.191 8.126 0.065 RESID 66 (S): N 115.192 115.192 115.279 -0.087 RESID 66 (S): HA 4.331 4.331 3.723 0.608 RESID 66 (S): C 175.456 175.456 175.445 0.011 RESID 66 (S): CA 60.574 60.574 61.052 -0.478 RESID 66 (S): CB 63.361 63.361 62.895 0.466 RESID 66 (S): H 7.835 7.835 7.387 0.448 RESID 67 (D): N 124.040 124.040 122.037 2.003 RESID 67 (D): HA 4.658 4.658 4.583 0.075 RESID 67 (D): C 177.566 177.566 178.703 -1.137 RESID 67 (D): CA 55.296 55.296 55.461 -0.165 RESID 67 (D): CB 40.578 40.578 41.014 -0.436 RESID 67 (D): H 8.483 8.483 7.981 0.502 RESID 68 (L): N 122.447 122.447 119.911 2.536 RESID 68 (L): HA 4.033 4.033 4.075 -0.042 RESID 68 (L): C 179.266 179.266 178.151 1.115 RESID 68 (L): CA 58.413 58.413 57.467 0.946 RESID 68 (L): CB 43.054 43.054 41.309 1.745 RESID 68 (L): H 9.025 9.025 8.200 0.825 RESID 69 (T): N 110.572 110.572 112.388 -1.816 RESID 69 (T): HA 3.824 3.824 3.932 -0.108 RESID 69 (T): C 178.068 178.068 176.972 1.096 RESID 69 (T): CA 66.646 66.646 65.774 0.872 RESID 69 (T): CB 68.124 68.124 68.077 0.047 RESID 69 (T): H 9.007 9.007 7.848 1.159 RESID 70 (S): N 117.644 117.644 116.179 1.465 RESID 70 (S): HA 4.345 4.345 4.154 0.191 RESID 70 (S): C 178.468 178.468 175.747 2.721 RESID 70 (S): CA 61.140 61.140 60.372 0.768 RESID 70 (S): CB 62.779 62.779 62.925 -0.146 RESID 70 (S): H 7.771 7.771 7.739 0.032 RESID 71 (Q): N 119.347 119.347 119.198 0.149 RESID 71 (Q): HA 4.030 4.030 3.939 0.091 RESID 71 (Q): C 177.013 177.013 177.952 -0.939 RESID 71 (Q): CA 58.318 58.318 57.962 0.356 RESID 71 (Q): H 7.937 7.937 7.685 0.252 RESID 72 (L): N 115.012 115.012 116.729 -1.717 RESID 72 (L): HA 4.327 4.327 4.130 0.197 RESID 72 (L): CA 54.491 54.491 56.926 -2.435 RESID 72 (L): CB 42.493 42.493 42.680 -0.187 RESID 72 (L): H 7.715 7.715 8.337 -0.622 RESID 73 (H): N 118.079 118.079 112.448 5.631 RESID 73 (H): HA 4.337 4.337 4.289 0.048 RESID 73 (H): C 174.826 174.826 174.586 0.240 RESID 73 (H): CA 56.188 56.188 56.271 -0.083 RESID 73 (H): CB 27.203 27.203 26.962 0.241 RESID 73 (H): H 7.586 7.586 7.788 -0.202 RESID 74 (I): N 118.488 118.488 119.873 -1.385 RESID 74 (I): HA 3.878 3.878 4.003 -0.125 RESID 74 (I): C 175.446 175.446 176.027 -0.581 RESID 74 (I): CA 62.196 62.196 61.619 0.577 RESID 74 (I): CB 37.714 37.714 37.041 0.673 RESID 74 (I): H 8.404 8.404 7.661 0.743 RESID 75 (T): N 115.051 115.051 121.558 -6.507 RESID 75 (T): HA 4.981 4.981 4.723 0.258 RESID 75 (T): CA 59.156 59.156 59.682 -0.526 RESID 75 (T): CB 71.031 71.031 70.474 0.557 RESID 75 (T): H 7.299 7.299 8.155 -0.856 RESID 76 (P): HA 4.377 4.377 4.212 0.165 RESID 76 (P): CA 67.039 67.039 63.268 3.771 RESID 76 (P): CB 31.560 31.560 32.072 -0.512 RESID 77 (G): C 175.290 175.290 175.958 -0.668 RESID 77 (G): CA 46.132 46.132 47.560 -1.428 RESID 78 (T): N 108.623 108.623 113.599 -4.976 RESID 78 (T): HA 4.875 4.875 4.157 0.718 RESID 78 (T): C 175.811 175.811 175.361 0.450 RESID 78 (T): CA 61.607 61.607 62.947 -1.341 RESID 78 (T): CB 69.835 69.835 67.608 2.227 RESID 78 (T): H 7.625 7.625 7.973 -0.348 RESID 79 (A): N 125.564 125.564 124.600 0.964 RESID 79 (A): HA 4.121 4.121 4.319 -0.198 RESID 79 (A): C 177.751 177.751 178.011 -0.260 RESID 79 (A): CA 56.441 56.441 53.762 2.679 RESID 79 (A): CB 20.440 20.440 17.963 2.477 RESID 79 (A): H 7.846 7.846 8.261 -0.415 RESID 80 (Y): N 117.955 117.955 117.841 0.114 RESID 80 (Y): HA 2.830 2.830 4.396 -1.566 RESID 80 (Y): C 176.599 176.599 176.119 0.480 RESID 80 (Y): CA 61.652 61.652 60.316 1.336 RESID 80 (Y): CB 37.164 37.164 38.446 -1.282 RESID 80 (Y): H 8.873 8.873 7.941 0.932 RESID 81 (Q): N 117.800 117.800 117.119 0.681 RESID 81 (Q): HA 3.835 3.835 4.135 -0.300 RESID 81 (Q): C 179.282 179.282 177.953 1.329 RESID 81 (Q): CA 59.293 59.293 57.957 1.336 RESID 81 (Q): CB 28.164 28.164 29.374 -1.210 RESID 81 (Q): H 8.079 8.079 7.570 0.509 RESID 82 (S): N 115.757 115.757 117.647 -1.890 RESID 82 (S): HA 4.281 4.281 4.281 -0.000 RESID 82 (S): C 174.492 174.492 176.211 -1.719 RESID 82 (S): CA 62.989 62.989 61.949 1.040 RESID 82 (S): CB 63.270 63.270 63.526 -0.256 RESID 82 (S): H 7.853 7.853 7.496 0.357 RESID 83 (F): N 122.569 122.569 122.045 0.524 RESID 83 (F): HA 3.929 3.929 4.276 -0.347 RESID 83 (F): C 175.544 175.544 176.612 -1.068 RESID 83 (F): CA 62.815 62.815 59.068 3.747 RESID 83 (F): CB 39.957 39.957 39.303 0.654 RESID 83 (F): H 8.462 8.462 8.796 -0.334 RESID 84 (E): N 117.917 117.917 119.912 -1.995 RESID 84 (E): HA 3.473 3.473 3.453 0.020 RESID 84 (E): C 177.756 177.756 178.343 -0.587 RESID 84 (E): CA 59.323 59.323 60.050 -0.727 RESID 84 (E): CB 30.036 30.036 28.847 1.189 RESID 84 (E): H 8.582 8.582 8.495 0.087 RESID 85 (Q): N 116.900 116.900 117.947 -1.047 RESID 85 (Q): HA 3.862 3.862 3.930 -0.068 RESID 85 (Q): C 179.119 179.119 178.589 0.530 RESID 85 (Q): CA 59.109 59.109 58.498 0.611 RESID 85 (Q): CB 28.635 28.635 28.358 0.277 RESID 85 (Q): H 7.818 7.818 7.736 0.082 RESID 86 (V): N 118.352 118.352 117.709 0.643 RESID 86 (V): HA 3.218 3.218 3.760 -0.542 RESID 86 (V): C 177.648 177.648 176.889 0.759 RESID 86 (V): CA 66.665 66.665 64.276 2.389 RESID 86 (V): CB 31.716 31.716 31.751 -0.035 RESID 86 (V): H 7.657 7.657 7.147 0.510 RESID 87 (V): N 116.931 116.931 120.444 -3.513 RESID 87 (V): HA 3.153 3.153 3.226 -0.073 RESID 87 (V): C 176.859 176.859 177.300 -0.441 RESID 87 (V): CA 66.671 66.671 65.285 1.385 RESID 87 (V): CB 31.137 31.137 30.695 0.442 RESID 87 (V): H 7.916 7.916 8.028 -0.112 RESID 88 (N): N 116.208 116.208 117.722 -1.514 RESID 88 (N): HA 4.319 4.319 4.820 -0.501 RESID 88 (N): C 178.461 178.461 177.434 1.027 RESID 88 (N): CA 55.193 55.193 56.723 -1.530 RESID 88 (N): CB 37.556 37.556 38.901 -1.345 RESID 88 (N): H 8.230 8.230 8.162 0.068 RESID 89 (E): N 118.588 118.588 120.095 -1.507 RESID 89 (E): HA 4.026 4.026 4.003 0.023 RESID 89 (E): C 177.343 177.343 178.536 -1.193 RESID 89 (E): CA 58.465 58.465 58.831 -0.366 RESID 89 (E): CB 29.973 29.973 28.589 1.384 RESID 89 (E): H 7.160 7.160 7.443 -0.283 RESID 90 (L): N 123.828 123.828 119.806 4.022 RESID 90 (L): HA 3.659 3.659 4.049 -0.390 RESID 90 (L): C 175.771 175.771 176.534 -0.763 RESID 90 (L): CA 57.819 57.819 57.004 0.815 RESID 90 (L): CB 42.350 42.350 41.770 0.580 RESID 90 (L): H 8.101 8.101 8.055 0.046 RESID 91 (F): N 108.652 108.652 113.427 -4.775 RESID 91 (F): HA 5.145 5.145 4.441 0.704 RESID 91 (F): C 177.362 177.362 175.650 1.712 RESID 91 (F): CA 56.742 56.742 57.530 -0.788 RESID 91 (F): CB 38.619 38.619 40.258 -1.639 RESID 91 (F): H 6.874 6.874 7.396 -0.522 RESID 92 (R): N 123.523 123.523 119.591 3.932 RESID 92 (R): HA 3.890 3.890 3.751 0.139 RESID 92 (R): C 177.644 177.644 177.211 0.433 RESID 92 (R): CA 60.208 60.208 57.383 2.825 RESID 92 (R): CB 29.894 29.894 30.025 -0.131 RESID 92 (R): H 7.316 7.316 6.974 0.342 RESID 93 (D): N 113.434 113.434 120.819 -7.385 RESID 93 (D): HA 4.785 4.785 4.470 0.316 RESID 93 (D): C 175.715 175.715 175.104 0.611 RESID 93 (D): CA 52.755 52.755 54.835 -2.080 RESID 93 (D): CB 40.286 40.286 41.254 -0.968 RESID 93 (D): H 8.421 8.421 7.895 0.526 RESID 94 (G): N 107.775 107.775 106.009 1.766 RESID 94 (G): C 170.498 170.498 173.224 -2.726 RESID 94 (G): CA 44.900 44.900 44.469 0.431 RESID 94 (G): H 7.223 7.223 7.701 -0.478 RESID 95 (V): N 116.918 116.918 121.224 -4.306 RESID 95 (V): HA 3.629 3.629 3.685 -0.056 RESID 95 (V): C 174.179 174.179 174.978 -0.799 RESID 95 (V): CA 61.713 61.713 63.182 -1.469 RESID 95 (V): CB 34.267 34.267 29.784 4.483 RESID 95 (V): H 7.787 7.787 7.956 -0.169 RESID 96 (N): N 115.062 115.062 122.481 -7.419 RESID 96 (N): HA 3.972 3.972 4.974 -1.002 RESID 96 (N): C 174.675 174.675 176.313 -1.638 RESID 96 (N): CA 52.336 52.336 51.247 1.089 RESID 96 (N): CB 39.769 39.769 41.221 -1.452 RESID 96 (N): H 6.260 6.260 7.627 -1.367 RESID 97 (W): N 118.322 118.322 120.660 -2.338 RESID 97 (W): HA 3.820 3.820 4.308 -0.488 RESID 97 (W): C 178.521 178.521 178.315 0.206 RESID 97 (W): CA 60.648 60.648 61.115 -0.467 RESID 97 (W): CB 31.880 31.880 28.783 3.097 RESID 97 (W): H 8.209 8.209 8.632 -0.423 RESID 98 (G): N 107.029 107.029 104.667 2.362 RESID 98 (G): C 176.745 176.745 175.458 1.287 RESID 98 (G): CA 47.736 47.736 46.100 1.636 RESID 98 (G): H 8.659 8.659 8.708 -0.049 RESID 99 (R): N 120.209 120.209 122.776 -2.567 RESID 99 (R): HA 3.772 3.772 4.048 -0.276 RESID 99 (R): C 177.862 177.862 178.127 -0.265 RESID 99 (R): CA 60.009 60.009 58.082 1.927 RESID 99 (R): CB 31.624 31.624 29.658 1.966 RESID 99 (R): H 8.456 8.456 7.320 1.136 RESID 100 (I): N 120.631 120.631 119.437 1.194 RESID 100 (I): HA 3.957 3.957 3.953 0.004 RESID 100 (I): C 177.971 177.971 177.885 0.086 RESID 100 (I): CA 67.558 67.558 65.289 2.269 RESID 100 (I): CB 37.609 37.609 38.041 -0.432 RESID 100 (I): H 7.877 7.877 7.548 0.329 RESID 101 (V): N 122.801 122.801 121.071 1.730 RESID 101 (V): HA 3.428 3.428 4.030 -0.602 RESID 101 (V): C 178.379 178.379 177.304 1.075 RESID 101 (V): CA 68.274 68.274 67.617 0.658 RESID 101 (V): CB 31.354 31.354 30.873 0.481 RESID 101 (V): H 8.473 8.473 7.481 0.992 RESID 102 (A): N 123.570 123.570 122.184 1.386 RESID 102 (A): HA 2.861 2.861 3.399 -0.538 RESID 102 (A): C 177.551 177.551 178.904 -1.353 RESID 102 (A): CA 55.180 55.180 54.643 0.537 RESID 102 (A): CB 19.385 19.385 17.478 1.907 RESID 102 (A): H 8.161 8.161 7.267 0.894 RESID 103 (F): N 119.592 119.592 120.103 -0.511 RESID 103 (F): HA 3.928 3.928 4.069 -0.141 RESID 103 (F): C 176.397 176.397 176.760 -0.363 RESID 103 (F): CA 61.015 61.015 61.367 -0.352 RESID 103 (F): CB 39.026 39.026 39.057 -0.031 RESID 103 (F): H 8.214 8.214 7.669 0.545 RESID 104 (F): N 119.761 119.761 117.884 1.877 RESID 104 (F): HA 3.392 3.392 3.788 -0.396 RESID 104 (F): C 177.642 177.642 177.015 0.627 RESID 104 (F): CA 63.021 63.021 60.283 2.737 RESID 104 (F): CB 37.279 37.279 37.784 -0.505 RESID 104 (F): H 8.273 8.273 8.838 -0.565 RESID 105 (S): N 114.438 114.438 116.884 -2.446 RESID 105 (S): HA 4.451 4.451 3.738 0.713 RESID 105 (S): C 177.361 177.361 176.163 1.198 RESID 105 (S): CA 63.513 63.513 62.342 1.171 RESID 105 (S): CB 63.541 63.541 62.354 1.187 RESID 105 (S): H 8.561 8.561 7.113 1.448 RESID 106 (F): N 123.952 123.952 122.998 0.954 RESID 106 (F): HA 4.243 4.243 4.259 -0.016 RESID 106 (F): C 175.910 175.910 177.425 -1.515 RESID 106 (F): CA 60.766 60.766 60.587 0.180 RESID 106 (F): CB 39.252 39.252 39.152 0.100 RESID 106 (F): H 9.080 9.080 8.359 0.721 RESID 107 (G): N 106.596 106.596 106.972 -0.376 RESID 107 (G): C 176.343 176.343 175.863 0.480 RESID 107 (G): CA 48.122 48.122 46.833 1.289 RESID 107 (G): H 8.066 8.066 8.516 -0.450 RESID 108 (G): N 107.141 107.141 108.823 -1.682 RESID 108 (G): C 174.278 174.278 175.400 -1.122 RESID 108 (G): CA 47.982 47.982 46.364 1.618 RESID 108 (G): H 8.920 8.920 8.113 0.807 RESID 109 (A): N 124.542 124.542 123.914 0.628 RESID 109 (A): HA 4.177 4.177 4.072 0.105 RESID 109 (A): C 180.616 180.616 178.465 2.151 RESID 109 (A): CA 55.013 55.013 54.406 0.607 RESID 109 (A): CB 18.530 18.530 18.445 0.085 RESID 109 (A): H 8.203 8.203 7.602 0.601 RESID 110 (L): N 118.736 118.736 121.046 -2.310 RESID 110 (L): HA 3.827 3.827 4.198 -0.371 RESID 110 (L): C 179.522 179.522 178.544 0.978 RESID 110 (L): CA 57.497 57.497 57.072 0.425 RESID 110 (L): CB 42.141 42.141 40.165 1.976 RESID 110 (L): H 8.374 8.374 8.134 0.240 RESID 111 (C): N 119.289 119.289 118.126 1.163 RESID 111 (C): HA 3.768 3.768 3.871 -0.103 RESID 111 (C): C 175.619 175.619 177.233 -1.614 RESID 111 (C): CA 64.636 64.636 63.182 1.454 RESID 111 (C): CB 26.766 26.766 27.250 -0.484 RESID 111 (C): H 8.229 8.229 7.902 0.327 RESID 112 (V): N 118.073 118.073 119.634 -1.561 RESID 112 (V): HA 3.404 3.404 3.485 -0.081 RESID 112 (V): C 177.553 177.553 177.928 -0.375 RESID 112 (V): CA 67.345 67.345 66.177 1.168 RESID 112 (V): CB 32.017 32.017 31.178 0.839 RESID 112 (V): H 7.997 7.997 7.390 0.607 RESID 113 (E): N 119.385 119.385 119.342 0.043 RESID 113 (E): HA 4.131 4.131 3.887 0.244 RESID 113 (E): C 178.344 178.344 178.850 -0.506 RESID 113 (E): CA 59.523 59.523 59.533 -0.010 RESID 113 (E): CB 29.702 29.702 29.118 0.584 RESID 113 (E): H 8.224 8.224 8.693 -0.469 RESID 114 (S): N 113.849 113.849 113.625 0.224 RESID 114 (S): HA 3.837 3.837 4.270 -0.433 RESID 114 (S): C 175.558 175.558 176.079 -0.521 RESID 114 (S): CA 63.694 63.694 61.584 2.110 RESID 114 (S): CB 62.035 62.035 63.632 -1.597 RESID 114 (S): H 7.843 7.843 7.811 0.032 RESID 115 (V): N 121.112 121.112 122.120 -1.008 RESID 115 (V): HA 3.165 3.165 3.644 -0.479 RESID 115 (V): C 175.578 175.578 177.294 -1.716 RESID 115 (V): CA 66.823 66.823 64.895 1.928 RESID 115 (V): CB 31.518 31.518 30.899 0.619 RESID 115 (V): H 7.258 7.258 7.285 -0.027 RESID 116 (D): N 122.079 122.079 122.585 -0.506 RESID 116 (D): HA 4.394 4.394 4.314 0.080 RESID 116 (D): C 177.940 177.940 177.266 0.674 RESID 116 (D): CA 57.524 57.524 56.970 0.554 RESID 116 (D): CB 41.438 41.438 40.868 0.570 RESID 116 (D): H 8.130 8.130 8.661 -0.531 RESID 117 (K): N 115.679 115.679 118.184 -2.505 RESID 117 (K): HA 4.457 4.457 4.363 0.094 RESID 117 (K): C 175.154 175.154 175.405 -0.251 RESID 117 (K): CA 55.119 55.119 55.308 -0.189 RESID 117 (K): CB 31.742 31.742 31.584 0.158 RESID 117 (K): H 7.784 7.784 7.520 0.264 RESID 118 (E): N 113.466 113.466 115.691 -2.225 RESID 118 (E): HA 4.017 4.017 3.919 0.098 RESID 118 (E): C 176.099 176.099 175.789 0.310 RESID 118 (E): CA 58.048 58.048 57.383 0.665 RESID 118 (E): CB 26.576 26.576 27.115 -0.539 RESID 118 (E): H 7.853 7.853 8.107 -0.254 RESID 119 (M): N 119.276 119.276 115.776 3.500 RESID 119 (M): HA 4.835 4.835 4.598 0.237 RESID 119 (M): C 176.788 176.788 176.329 0.459 RESID 119 (M): CA 53.897 53.897 54.343 -0.445 RESID 119 (M): CB 33.223 33.223 32.882 0.341 RESID 119 (M): H 8.730 8.730 7.977 0.753 RESID 120 (Q): N 119.394 119.394 119.756 -0.362 RESID 120 (Q): HA 3.458 3.458 3.669 -0.211 RESID 120 (Q): C 177.221 177.221 177.255 -0.034 RESID 120 (Q): CA 60.119 60.119 58.578 1.541 RESID 120 (Q): CB 27.740 27.740 26.506 1.234 RESID 120 (Q): H 8.922 8.922 8.301 0.621 RESID 121 (V): N 118.291 118.291 115.072 3.219 RESID 121 (V): HA 4.065 4.065 3.909 0.156 RESID 121 (V): C 177.440 177.440 176.307 1.133 RESID 121 (V): CA 63.567 63.567 64.166 -0.599 RESID 121 (V): CB 31.508 31.508 30.828 0.680 RESID 121 (V): H 7.959 7.959 7.523 0.436 RESID 122 (L): N 116.050 116.050 120.492 -4.442 RESID 122 (L): HA 3.890 3.890 4.266 -0.376 RESID 122 (L): C 177.909 177.909 178.835 -0.926 RESID 122 (L): CA 55.921 55.921 56.732 -0.811 RESID 122 (L): CB 41.909 41.909 39.924 1.985 RESID 122 (L): H 8.003 8.003 8.228 -0.225 RESID 123 (V): N 119.994 119.994 120.244 -0.250 RESID 123 (V): HA 3.343 3.343 3.555 -0.212 RESID 123 (V): C 176.881 176.881 178.339 -1.458 RESID 123 (V): CA 68.195 68.195 67.089 1.106 RESID 123 (V): CB 31.126 31.126 30.777 0.349 RESID 123 (V): H 7.433 7.433 7.470 -0.037 RESID 124 (S): N 110.534 110.534 113.929 -3.395 RESID 124 (S): HA 3.924 3.924 4.356 -0.432 RESID 124 (S): C 177.355 177.355 176.781 0.574 RESID 124 (S): CA 61.195 61.195 61.308 -0.113 RESID 124 (S): CB 62.466 62.466 62.893 -0.427 RESID 124 (S): H 8.579 8.579 8.204 0.375 RESID 125 (R): N 121.901 121.901 121.693 0.208 RESID 125 (R): HA 3.604 3.604 4.074 -0.470 RESID 125 (R): C 175.053 175.053 178.931 -3.878 RESID 125 (R): CA 58.541 58.541 59.386 -0.845 RESID 125 (R): CB 29.283 29.283 30.252 -0.969 RESID 125 (R): H 6.537 6.537 7.408 -0.871 RESID 126 (I): N 118.185 118.185 120.048 -1.863 RESID 126 (I): HA 2.754 2.754 3.719 -0.965 RESID 126 (I): C 177.944 177.944 177.767 0.177 RESID 126 (I): CA 65.013 65.013 65.633 -0.620 RESID 126 (I): CB 38.037 38.037 37.576 0.461 RESID 126 (I): H 8.138 8.138 8.645 -0.507 RESID 127 (A): N 118.582 118.582 121.550 -2.968 RESID 127 (A): HA 3.847 3.847 3.985 -0.138 RESID 127 (A): C 179.165 179.165 179.319 -0.154 RESID 127 (A): CA 55.139 55.139 54.969 0.170 RESID 127 (A): CB 18.756 18.756 18.044 0.712 RESID 127 (A): H 7.372 7.372 7.635 -0.263 RESID 128 (A): N 120.589 120.589 122.168 -1.579 RESID 128 (A): HA 4.181 4.181 3.958 0.223 RESID 128 (A): C 180.820 180.820 179.281 1.539 RESID 128 (A): CA 55.222 55.222 55.110 0.112 RESID 128 (A): CB 17.855 17.855 18.196 -0.341 RESID 128 (A): H 7.119 7.119 7.517 -0.398 RESID 129 (W): N 121.711 121.711 118.537 3.174 RESID 129 (W): HA 4.743 4.743 4.320 0.423 RESID 129 (W): C 181.445 181.445 179.078 2.367 RESID 129 (W): CA 57.997 57.997 60.938 -2.941 RESID 129 (W): CB 28.592 28.592 28.881 -0.289 RESID 129 (W): H 8.934 8.934 7.731 1.203 RESID 130 (M): N 117.930 117.930 119.342 -1.412 RESID 130 (M): HA 4.382 4.382 4.387 -0.005 RESID 130 (M): C 177.758 177.758 178.583 -0.825 RESID 130 (M): CA 60.286 60.286 60.188 0.098 RESID 130 (M): CB 35.403 35.403 32.335 3.068 RESID 130 (M): H 9.051 9.051 8.892 0.159 RESID 131 (A): N 121.765 121.765 121.522 0.243 RESID 131 (A): HA 4.042 4.042 4.161 -0.119 RESID 131 (A): C 179.025 179.025 179.841 -0.816 RESID 131 (A): CA 56.362 56.362 55.435 0.927 RESID 131 (A): CB 17.704 17.704 18.226 -0.522 RESID 131 (A): H 8.563 8.563 8.139 0.424 RESID 132 (T): N 115.132 115.132 116.203 -1.071 RESID 132 (T): HA 4.081 4.081 4.087 -0.006 RESID 132 (T): C 176.164 176.164 176.334 -0.170 RESID 132 (T): CA 67.292 67.292 67.450 -0.158 RESID 132 (T): CB 69.246 69.246 68.745 0.501 RESID 132 (T): H 8.756 8.756 8.113 0.643 RESID 133 (Y): N 122.937 122.937 124.190 -1.253 RESID 133 (Y): HA 4.181 4.181 4.422 -0.241 RESID 133 (Y): C 179.166 179.166 178.182 0.984 RESID 133 (Y): CA 63.809 63.809 62.284 1.525 RESID 133 (Y): CB 39.222 39.222 38.508 0.714 RESID 133 (Y): H 8.286 8.286 8.653 -0.367 RESID 134 (L): N 119.448 119.448 120.311 -0.863 RESID 134 (L): HA 3.861 3.861 3.896 -0.035 RESID 134 (L): C 177.704 177.704 178.733 -1.029 RESID 134 (L): CA 59.294 59.294 58.494 0.800 RESID 134 (L): CB 42.794 42.794 42.049 0.745 RESID 134 (L): H 8.719 8.719 8.910 -0.191 RESID 135 (N): N 116.570 116.570 117.396 -0.826 RESID 135 (N): HA 4.351 4.351 4.644 -0.293 RESID 135 (N): C 176.527 176.527 177.302 -0.775 RESID 135 (N): CA 56.669 56.669 56.576 0.093 RESID 135 (N): CB 39.248 39.248 38.390 0.858 RESID 135 (N): H 8.496 8.496 8.481 0.015 RESID 136 (D): N 115.542 115.542 117.680 -2.138 RESID 136 (D): HA 4.359 4.359 4.569 -0.210 RESID 136 (D): C 177.386 177.386 177.385 0.001 RESID 136 (D): CA 56.382 56.382 56.294 0.088 RESID 136 (D): CB 40.841 40.841 41.839 -0.998 RESID 136 (D): H 8.573 8.573 8.535 0.038 RESID 137 (H): N 113.432 113.432 117.720 -4.288 RESID 137 (H): HA 4.582 4.582 4.499 0.083 RESID 137 (H): C 175.878 175.878 177.439 -1.561 RESID 137 (H): CA 56.628 56.628 58.590 -1.962 RESID 137 (H): CB 30.913 30.913 31.132 -0.219 RESID 137 (H): H 7.957 7.957 7.992 -0.035 RESID 138 (L): N 117.772 117.772 120.491 -2.719 RESID 138 (L): HA 4.454 4.454 4.359 0.095 RESID 138 (L): C 177.099 177.099 178.711 -1.612 RESID 138 (L): CA 55.938 55.938 56.020 -0.082 RESID 138 (L): CB 43.158 43.158 41.983 1.175 RESID 138 (L): H 7.235 7.235 7.891 -0.656 RESID 139 (E): N 121.781 121.781 120.357 1.424 RESID 139 (E): HA 4.278 4.278 3.937 0.341 RESID 139 (E): CA 60.970 60.970 62.084 -1.114 RESID 139 (E): CB 27.733 27.733 28.120 -0.388 RESID 139 (E): H 8.691 8.691 8.986 -0.295 RESID 140 (P): HA 4.213 4.213 4.211 0.002 RESID 140 (P): C 179.202 179.202 178.352 0.850 RESID 140 (P): CA 66.515 66.515 65.679 0.836 RESID 140 (P): CB 30.826 30.826 31.308 -0.482 RESID 141 (W): N 117.988 117.988 118.981 -0.993 RESID 141 (W): HA 3.845 3.845 4.280 -0.435 RESID 141 (W): C 179.330 179.330 178.550 0.780 RESID 141 (W): CA 62.305 62.305 60.404 1.901 RESID 141 (W): CB 28.901 28.901 29.297 -0.396 RESID 141 (W): H 7.126 7.126 7.567 -0.441 RESID 142 (I): N 122.780 122.780 119.138 3.642 RESID 142 (I): HA 2.866 2.866 3.482 -0.616 RESID 142 (I): C 179.071 179.071 178.392 0.679 RESID 142 (I): CA 66.268 66.268 65.442 0.826 RESID 142 (I): CB 38.412 38.412 37.392 1.020 RESID 142 (I): H 8.451 8.451 8.681 -0.230 RESID 143 (Q): N 116.654 116.654 117.007 -0.353 RESID 143 (Q): HA 3.921 3.921 3.992 -0.071 RESID 143 (Q): C 179.269 179.269 179.097 0.172 RESID 143 (Q): CA 58.567 58.567 58.191 0.376 RESID 143 (Q): CB 28.166 28.166 27.897 0.269 RESID 143 (Q): H 8.579 8.579 8.290 0.289 RESID 144 (E): N 119.086 119.086 119.416 -0.330 RESID 144 (E): HA 4.118 4.118 4.117 0.001 RESID 144 (E): C 176.687 176.687 177.323 -0.636 RESID 144 (E): CA 57.752 57.752 58.427 -0.675 RESID 144 (E): CB 30.029 30.029 28.895 1.134 RESID 144 (E): H 7.515 7.515 7.936 -0.421 RESID 145 (N): N 117.324 117.324 114.969 2.355 RESID 145 (N): HA 4.480 4.480 4.882 -0.402 RESID 145 (N): C 173.814 173.814 175.252 -1.438 RESID 145 (N): CA 53.672 53.672 53.019 0.653 RESID 145 (N): CB 38.365 38.365 39.548 -1.183 RESID 145 (N): H 7.157 7.157 8.038 -0.881 RESID 146 (G): N 105.257 105.257 107.233 -1.976 RESID 146 (G): C 176.096 176.096 174.224 1.872 RESID 146 (G): CA 45.781 45.781 45.019 0.762 RESID 146 (G): H 7.477 7.477 7.957 -0.480 RESID 147 (G): N 108.817 108.817 107.944 0.873 RESID 147 (G): C 173.415 173.415 174.555 -1.140 RESID 147 (G): CA 44.737 44.737 44.414 0.323 RESID 147 (G): H 8.591 8.591 7.698 0.893 RESID 148 (W): N 118.448 118.448 121.224 -2.776 RESID 148 (W): HA 4.475 4.475 3.789 0.686 RESID 148 (W): C 178.505 178.505 177.485 1.020 RESID 148 (W): CA 60.582 60.582 60.193 0.389 RESID 148 (W): CB 29.869 29.869 29.405 0.464 RESID 148 (W): H 8.760 8.760 8.653 0.107 RESID 149 (D): N 118.019 118.019 116.990 1.029 RESID 149 (D): HA 4.447 4.447 4.404 0.043 RESID 149 (D): C 179.704 179.704 178.206 1.498 RESID 149 (D): CA 57.923 57.923 57.214 0.709 RESID 149 (D): CB 40.560 40.560 39.467 1.093 RESID 149 (D): H 8.884 8.884 8.744 0.140 RESID 150 (T): N 117.895 117.895 116.950 0.945 RESID 150 (T): HA 4.013 4.013 4.142 -0.129 RESID 150 (T): C 174.999 174.999 176.536 -1.537 RESID 150 (T): CA 66.716 66.716 66.221 0.495 RESID 150 (T): CB 68.405 68.405 68.804 -0.399 RESID 150 (T): H 7.629 7.629 7.801 -0.172 RESID 151 (F): N 122.344 122.344 120.250 2.094 RESID 151 (F): HA 3.122 3.122 4.220 -1.098 RESID 151 (F): C 176.998 176.998 177.261 -0.263 RESID 151 (F): CA 62.525 62.525 60.834 1.691 RESID 151 (F): CB 38.307 38.307 38.286 0.021 RESID 151 (F): H 6.603 6.603 8.142 -1.539 RESID 152 (V): N 118.294 118.294 117.761 0.533 RESID 152 (V): HA 3.101 3.101 3.555 -0.454 RESID 152 (V): C 178.490 178.490 177.442 1.048 RESID 152 (V): CA 67.028 67.028 65.669 1.359 RESID 152 (V): CB 31.872 31.872 31.647 0.225 RESID 152 (V): H 8.111 8.111 7.847 0.264 RESID 153 (E): N 121.030 121.030 119.989 1.041 RESID 153 (E): HA 3.919 3.919 4.067 -0.148 RESID 153 (E): C 178.373 178.373 177.552 0.821 RESID 153 (E): CA 59.578 59.578 58.912 0.666 RESID 153 (E): CB 29.661 29.661 29.180 0.481 RESID 153 (E): H 7.620 7.620 7.863 -0.243 RESID 154 (L): N 116.604 116.604 118.287 -1.683 RESID 154 (L): HA 4.047 4.047 4.198 -0.151 RESID 154 (L): C 178.629 178.629 178.266 0.363 RESID 154 (L): CA 56.711 56.711 56.044 0.667 RESID 154 (L): CB 44.812 44.812 43.104 1.708 RESID 154 (L): H 7.638 7.638 7.214 0.424 RESID 155 (Y): N 114.594 114.594 112.857 1.737 RESID 155 (Y): HA 4.191 4.191 4.958 -0.767 RESID 155 (Y): C 176.318 176.318 175.544 0.774 RESID 155 (Y): CA 59.639 59.639 55.337 4.302 RESID 155 (Y): CB 39.265 39.265 37.168 2.097 RESID 155 (Y): H 8.410 8.410 7.748 0.662 RESID 156 (G): N 109.181 109.181 109.033 0.148 RESID 156 (G): C 173.651 173.651 174.002 -0.351 RESID 156 (G): CA 45.568 45.568 44.102 1.466 RESID 156 (G): H 8.291 8.291 7.714 0.577 RESID 157 (N): N 118.723 118.723 118.927 -0.204 RESID 157 (N): HA 4.643 4.643 4.618 0.025 RESID 157 (N): C 175.375 175.375 176.407 -1.032 RESID 157 (N): CA 53.565 53.565 54.395 -0.830 RESID 157 (N): CB 38.873 38.873 39.160 -0.287 RESID 157 (N): H 8.696 8.696 8.699 -0.003 RESID 158 (N): N 119.472 119.472 126.222 -6.750 RESID 158 (N): HA 4.646 4.646 4.496 0.150 RESID 158 (N): C 178.083 178.083 176.821 1.262 RESID 158 (N): CA 53.748 53.748 56.803 -3.055 RESID 158 (N): CB 39.095 39.095 38.505 0.590 RESID 158 (N): H 8.624 8.624 8.960 -0.336 RESID 159 (A): N 123.431 123.431 123.102 0.329 RESID 159 (A): HA 4.169 4.169 4.099 0.070 RESID 159 (A): C 175.014 175.014 179.180 -4.166 RESID 159 (A): CA 53.813 53.813 54.940 -1.127 RESID 159 (A): CB 19.155 19.155 18.349 0.806 RESID 159 (A): H 8.122 8.122 8.285 -0.163 RESID 160 (A): N 121.756 121.756 119.786 1.970 RESID 160 (A): HA 4.244 4.244 4.156 0.088 RESID 160 (A): C 177.689 177.689 179.278 -1.589 RESID 160 (A): CA 53.292 53.292 54.417 -1.125 RESID 160 (A): CB 18.921 18.921 18.568 0.353 RESID 160 (A): H 8.267 8.267 8.667 -0.400 RESID 161 (A): N 122.470 122.470 122.083 0.387 RESID 161 (A): HA 4.182 4.182 3.953 0.229 RESID 161 (A): C 178.467 178.467 179.728 -1.261 RESID 161 (A): CA 53.662 53.662 55.233 -1.571 RESID 161 (A): CB 19.216 19.216 18.325 0.891 RESID 161 (A): H 8.016 8.016 7.968 0.048 RESID 162 (E): N 118.796 118.796 117.384 1.412 RESID 162 (E): HA 4.175 4.175 3.877 0.298 RESID 162 (E): C 177.015 177.015 178.800 -1.785 RESID 162 (E): CA 57.700 57.700 59.108 -1.408 RESID 162 (E): CB 29.955 29.955 29.130 0.825 RESID 162 (E): H 8.317 8.317 8.711 -0.394 RESID 163 (S): N 115.527 115.527 116.619 -1.092 RESID 163 (S): HA 4.379 4.379 4.189 0.190 RESID 163 (S): C 174.861 174.861 176.881 -2.020 RESID 163 (S): CA 59.413 59.413 61.343 -1.930 RESID 163 (S): CB 63.569 63.569 63.200 0.369 RESID 163 (S): H 8.153 8.153 7.632 0.521 RESID 164 (R): N 122.191 122.191 118.147 4.044 RESID 164 (R): HA 4.324 4.324 4.329 -0.005 RESID 164 (R): CA 56.755 56.755 56.852 -0.097 RESID 164 (R): CB 30.636 30.636 30.079 0.557 RESID 164 (R): H 8.052 8.052 8.034 0.018 RESID 165 (K): N 121.375 121.375 119.652 1.723 RESID 165 (K): HA 4.254 4.254 4.676 -0.422 RESID 165 (K): CA 57.334 57.334 58.001 -0.667 RESID 165 (K): CB 32.996 32.996 32.957 0.039 RESID 165 (K): H 8.153 8.153 7.636 0.517 RESID 166 (G): N 109.574 109.574 107.938 1.636 RESID 166 (G): C 176.210 176.210 175.955 0.255 RESID 166 (G): CA 45.768 45.768 47.002 -1.234 RESID 166 (G): H 8.467 8.467 8.597 -0.130 RESID 167 (Q): N 119.816 119.816 119.221 0.595 RESID 167 (Q): HA 4.315 4.315 4.155 0.160 RESID 167 (Q): CA 56.242 56.242 57.905 -1.663 RESID 167 (Q): CB 29.532 29.532 28.279 1.254 RESID 167 (Q): H 8.156 8.156 8.258 -0.102 RESID 168 (E): N 121.814 121.814 118.065 3.749 RESID 168 (E): HA 4.221 4.221 4.293 -0.072 RESID 168 (E): CA 57.379 57.379 56.240 1.139 RESID 168 (E): CB 30.090 30.090 29.364 0.726 RESID 168 (E): H 8.551 8.551 7.860 0.691 RESID 169 (R): N 121.365 121.365 120.275 1.090 RESID 169 (R): HA 4.424 4.424 4.089 0.335 RESID 169 (R): CA 56.261 56.261 58.650 -2.389 RESID 169 (R): CB 30.948 30.948 30.182 0.766 RESID 169 (R): H 8.300 8.300 7.492 0.808 RESID 170 (L): N 123.133 123.133 114.952 8.181 RESID 170 (L): HA 4.305 4.305 4.485 -0.180 RESID 170 (L): CA 55.390 55.390 54.291 1.099 RESID 170 (L): CB 42.448 42.448 43.285 -0.837 RESID 170 (L): H 8.194 8.194 8.066 0.128 N HA C CA CB H RESID 4 (S): 3.631 0.191 0.919 -0.504 0.860 0.287 RESID 5 (N): 2.442 -0.378 -0.705 1.151 0.450 0.698 RESID 6 (R): 0.005 -0.079 -0.779 0.511 ----- 0.597 RESID 7 (E): -1.454 -0.014 0.123 0.383 0.669 0.320 RESID 8 (L): 2.858 -0.197 0.130 1.199 1.171 0.239 RESID 9 (V): 0.582 -0.162 2.257 2.059 0.295 0.351 RESID 10 (V): -3.002 -0.524 1.304 -0.450 0.390 -0.197 RESID 11 (D): 2.165 0.096 -0.695 2.005 2.927 0.155 RESID 12 (F): 2.726 -0.547 0.397 2.364 0.563 0.696 RESID 13 (L): -4.426 0.093 0.802 -0.725 0.193 0.617 RESID 14 (S): -0.379 0.055 0.712 0.844 -0.497 0.172 RESID 15 (Y): 2.417 0.134 0.871 -1.498 -0.465 0.722 RESID 16 (K): 1.620 -0.373 2.208 -0.510 -2.132 0.086 RESID 17 (L): -0.889 -0.345 -1.985 2.628 0.551 0.687 RESID 18 (S): 2.321 0.491 2.362 0.658 -0.175 0.774 RESID 19 (Q): 5.440 -0.193 0.116 1.002 0.376 0.051 RESID 20 (K): -1.041 -0.096 -1.815 -1.622 -0.906 -0.567 RESID 21 (G): -1.598 ----- 0.093 0.309 ----- -0.517 RESID 22 (Y): 0.457 0.227 0.737 -1.597 -1.189 -0.452 RESID 23 (S): 0.593 0.060 -0.122 1.250 -0.058 0.059 RESID 24 (W): -1.204 -0.284 -0.439 -0.169 1.071 -0.098 RESID 25 (S): -4.005 1.106 -0.833 0.296 0.869 0.215 RESID 26 (Q): 0.152 0.060 0.218 -0.430 0.651 -0.768 RESID 27 (F): 1.542 -0.113 0.518 0.730 0.763 -0.390 RESID 28 (S): -1.715 -0.414 -0.337 0.410 -0.730 0.099 RESID 29 (D): 4.024 -0.023 -1.237 -0.935 -0.467 0.139 RESID 30 (V): 0.143 0.328 -1.206 -4.226 1.463 0.484 RESID 31 (E): 6.709 -0.089 -1.060 -1.022 1.863 -0.282 RESID 32 (E): 2.610 0.022 -0.466 -1.494 0.371 0.097 RESID 33 (N): 0.609 -0.258 1.357 0.292 -0.312 0.360 RESID 34 (R): 1.071 -0.197 0.911 1.140 -0.819 0.476 RESID 35 (T): 3.129 -0.087 -0.627 0.399 0.105 0.054 RESID 36 (E): 2.914 0.094 -0.586 -0.549 0.767 -0.038 RESID 37 (A): 2.632 0.018 ----- 0.218 -0.084 0.190 RESID 38 (P): ----- -0.003 -0.150 0.400 -0.095 ----- RESID 39 (E): 0.662 -0.002 1.013 -0.032 0.972 -0.224 RESID 40 (G): 0.408 ----- -0.008 0.375 ----- 0.567 RESID 41 (T): -2.731 0.243 -0.231 -0.345 1.395 -0.409 RESID 42 (E): 2.159 0.425 -0.621 -1.304 1.712 0.158 RESID 43 (S): -0.318 0.683 -0.483 -1.950 1.362 0.716 RESID 44 (E): -0.167 0.180 -0.587 -0.251 -0.001 0.694 RESID 45 (A): 0.506 -0.059 0.940 0.316 0.362 0.448 RESID 46 (V): 0.856 -0.311 -0.611 1.004 0.011 0.265 RESID 47 (K): -0.891 -0.277 0.041 0.418 0.802 -1.126 RESID 48 (Q): -2.429 -0.339 -1.067 0.620 0.028 0.452 RESID 49 (A): -1.432 -0.108 0.179 0.542 -0.034 -0.115 RESID 50 (L): 0.442 -0.081 0.229 0.900 1.108 0.307 RESID 51 (R): 1.070 -0.605 0.117 1.987 1.147 0.096 RESID 52 (E): -4.570 -0.002 1.239 0.340 0.184 0.217 RESID 53 (A): 2.303 0.338 1.414 0.621 0.871 0.260 RESID 54 (G): 0.310 ----- 0.643 -0.019 ----- 0.796 RESID 55 (D): 1.781 0.197 0.522 0.387 -1.238 0.590 RESID 56 (E): 3.345 0.005 0.404 1.199 -0.279 0.598 RESID 57 (F): 2.384 -0.438 -0.182 1.890 0.028 0.788 RESID 58 (E): -1.550 0.083 -1.056 0.231 0.570 -0.156 RESID 59 (L): 3.034 0.094 0.634 0.431 0.924 0.536 RESID 60 (R): -1.441 -0.147 ----- -0.158 0.509 -0.211 RESID 64 (A): 1.456 -0.058 ----- -0.328 0.206 0.082 RESID 65 (F): -2.078 ----- -0.916 ----- 0.367 0.065 RESID 66 (S): -0.087 0.608 0.011 -0.478 0.466 0.448 RESID 67 (D): 2.003 0.075 -1.137 -0.165 -0.436 0.502 RESID 68 (L): 2.536 -0.042 1.115 0.946 1.745 0.825 RESID 69 (T): -1.816 -0.108 1.096 0.872 0.047 1.159 RESID 70 (S): 1.465 0.191 2.721 0.768 -0.146 0.032 RESID 71 (Q): 0.149 0.091 -0.939 0.356 ----- 0.252 RESID 72 (L): -1.717 0.197 ----- -2.435 -0.187 -0.622 RESID 73 (H): 5.631 0.048 0.240 -0.083 0.241 -0.202 RESID 74 (I): -1.385 -0.125 -0.581 0.577 0.673 0.743 RESID 75 (T): -6.507 0.258 ----- -0.526 0.557 -0.856 RESID 76 (P): ----- 0.165 ----- 3.771 -0.512 ----- RESID 77 (G): ----- ----- -0.668 -1.428 ----- ----- RESID 78 (T): -4.976 0.718 0.450 -1.341 2.227 -0.348 RESID 79 (A): 0.964 -0.198 -0.260 2.679 2.477 -0.415 RESID 80 (Y): 0.114 -1.566 0.480 1.336 -1.282 0.932 RESID 81 (Q): 0.681 -0.300 1.329 1.336 -1.210 0.509 RESID 82 (S): -1.890 -0.000 -1.719 1.040 -0.256 0.357 RESID 83 (F): 0.524 -0.347 -1.068 3.747 0.654 -0.334 RESID 84 (E): -1.995 0.020 -0.587 -0.727 1.189 0.087 RESID 85 (Q): -1.047 -0.068 0.530 0.611 0.277 0.082 RESID 86 (V): 0.643 -0.542 0.759 2.389 -0.035 0.510 RESID 87 (V): -3.513 -0.073 -0.441 1.385 0.442 -0.112 RESID 88 (N): -1.514 -0.501 1.027 -1.530 -1.345 0.068 RESID 89 (E): -1.507 0.023 -1.193 -0.366 1.384 -0.283 RESID 90 (L): 4.022 -0.390 -0.763 0.815 0.580 0.046 RESID 91 (F): -4.775 0.704 1.712 -0.788 -1.639 -0.522 RESID 92 (R): 3.932 0.139 0.433 2.825 -0.131 0.342 RESID 93 (D): -7.385 0.316 0.611 -2.080 -0.968 0.526 RESID 94 (G): 1.766 ----- -2.726 0.431 ----- -0.478 RESID 95 (V): -4.306 -0.056 -0.799 -1.469 4.483 -0.169 RESID 96 (N): -7.419 -1.002 -1.638 1.089 -1.452 -1.367 RESID 97 (W): -2.338 -0.488 0.206 -0.467 3.097 -0.423 RESID 98 (G): 2.362 ----- 1.287 1.636 ----- -0.049 RESID 99 (R): -2.567 -0.276 -0.265 1.927 1.966 1.136 RESID 100 (I): 1.194 0.004 0.086 2.269 -0.432 0.329 RESID 101 (V): 1.730 -0.602 1.075 0.658 0.481 0.992 RESID 102 (A): 1.386 -0.538 -1.353 0.537 1.907 0.894 RESID 103 (F): -0.511 -0.141 -0.363 -0.352 -0.031 0.545 RESID 104 (F): 1.877 -0.396 0.627 2.737 -0.505 -0.565 RESID 105 (S): -2.446 0.713 1.198 1.171 1.187 1.448 RESID 106 (F): 0.954 -0.016 -1.515 0.180 0.100 0.721 RESID 107 (G): -0.376 ----- 0.480 1.289 ----- -0.450 RESID 108 (G): -1.682 ----- -1.122 1.618 ----- 0.807 RESID 109 (A): 0.628 0.105 2.151 0.607 0.085 0.601 RESID 110 (L): -2.310 -0.371 0.978 0.425 1.976 0.240 RESID 111 (C): 1.163 -0.103 -1.614 1.454 -0.484 0.327 RESID 112 (V): -1.561 -0.081 -0.375 1.168 0.839 0.607 RESID 113 (E): 0.043 0.244 -0.506 -0.010 0.584 -0.469 RESID 114 (S): 0.224 -0.433 -0.521 2.110 -1.597 0.032 RESID 115 (V): -1.008 -0.479 -1.716 1.928 0.619 -0.027 RESID 116 (D): -0.506 0.080 0.674 0.554 0.570 -0.531 RESID 117 (K): -2.505 0.094 -0.251 -0.189 0.158 0.264 RESID 118 (E): -2.225 0.098 0.310 0.665 -0.539 -0.254 RESID 119 (M): 3.500 0.237 0.459 -0.445 0.341 0.753 RESID 120 (Q): -0.362 -0.211 -0.034 1.541 1.234 0.621 RESID 121 (V): 3.219 0.156 1.133 -0.599 0.680 0.436 RESID 122 (L): -4.442 -0.376 -0.926 -0.811 1.985 -0.225 RESID 123 (V): -0.250 -0.212 -1.458 1.106 0.349 -0.037 RESID 124 (S): -3.395 -0.432 0.574 -0.113 -0.427 0.375 RESID 125 (R): 0.208 -0.470 -3.878 -0.845 -0.969 -0.871 RESID 126 (I): -1.863 -0.965 0.177 -0.620 0.461 -0.507 RESID 127 (A): -2.968 -0.138 -0.154 0.170 0.712 -0.263 RESID 128 (A): -1.579 0.223 1.539 0.112 -0.341 -0.398 RESID 129 (W): 3.174 0.423 2.367 -2.941 -0.289 1.203 RESID 130 (M): -1.412 -0.005 -0.825 0.098 3.068 0.159 RESID 131 (A): 0.243 -0.119 -0.816 0.927 -0.522 0.424 RESID 132 (T): -1.071 -0.006 -0.170 -0.158 0.501 0.643 RESID 133 (Y): -1.253 -0.241 0.984 1.525 0.714 -0.367 RESID 134 (L): -0.863 -0.035 -1.029 0.800 0.745 -0.191 RESID 135 (N): -0.826 -0.293 -0.775 0.093 0.858 0.015 RESID 136 (D): -2.138 -0.210 0.001 0.088 -0.998 0.038 RESID 137 (H): -4.288 0.083 -1.561 -1.962 -0.219 -0.035 RESID 138 (L): -2.719 0.095 -1.612 -0.082 1.175 -0.656 RESID 139 (E): 1.424 0.341 ----- -1.114 -0.388 -0.295 RESID 140 (P): ----- 0.002 0.850 0.836 -0.482 ----- RESID 141 (W): -0.993 -0.435 0.780 1.901 -0.396 -0.441 RESID 142 (I): 3.642 -0.616 0.679 0.826 1.020 -0.230 RESID 143 (Q): -0.353 -0.071 0.172 0.376 0.269 0.289 RESID 144 (E): -0.330 0.001 -0.636 -0.675 1.134 -0.421 RESID 145 (N): 2.355 -0.402 -1.438 0.653 -1.183 -0.881 RESID 146 (G): -1.976 ----- 1.872 0.762 ----- -0.480 RESID 147 (G): 0.873 ----- -1.140 0.323 ----- 0.893 RESID 148 (W): -2.776 0.686 1.020 0.389 0.464 0.107 RESID 149 (D): 1.029 0.043 1.498 0.709 1.093 0.140 RESID 150 (T): 0.945 -0.129 -1.537 0.495 -0.399 -0.172 RESID 151 (F): 2.094 -1.098 -0.263 1.691 0.021 -1.539 RESID 152 (V): 0.533 -0.454 1.048 1.359 0.225 0.264 RESID 153 (E): 1.041 -0.148 0.821 0.666 0.481 -0.243 RESID 154 (L): -1.683 -0.151 0.363 0.667 1.708 0.424 RESID 155 (Y): 1.737 -0.767 0.774 4.302 2.097 0.662 RESID 156 (G): 0.148 ----- -0.351 1.466 ----- 0.577 RESID 157 (N): -0.204 0.025 -1.032 -0.830 -0.287 -0.003 RESID 158 (N): -6.750 0.150 1.262 -3.055 0.590 -0.336 RESID 159 (A): 0.329 0.070 -4.166 -1.127 0.806 -0.163 RESID 160 (A): 1.970 0.088 -1.589 -1.125 0.353 -0.400 RESID 161 (A): 0.387 0.229 -1.261 -1.571 0.891 0.048 RESID 162 (E): 1.412 0.298 -1.785 -1.408 0.825 -0.394 RESID 163 (S): -1.092 0.190 -2.020 -1.930 0.369 0.521 RESID 164 (R): 4.044 -0.005 ----- -0.097 0.557 0.018 RESID 165 (K): 1.723 -0.422 ----- -0.667 0.039 0.517 RESID 166 (G): 1.636 ----- 0.255 -1.234 ----- -0.130 RESID 167 (Q): 0.595 0.160 ----- -1.663 1.254 -0.102 RESID 168 (E): 3.749 -0.072 ----- 1.139 0.726 0.691 RESID 169 (R): 1.090 0.335 ----- -2.389 0.766 0.808 RESID 170 (L): 8.181 -0.180 ----- 1.099 -0.837 0.128 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 160 Average Difference: -0.037 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 176 Average Difference: 0.022 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.137 ppm Count: 152 Average Difference: 0.065 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.336 ppm Count: 164 Average Difference: -0.270 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 151 Average Difference: -0.390 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 160 Average Difference: -0.122 +/- 0.508 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.338 0.037 RESID 3 (Q): C 176.529 176.529 177.652 -1.123 RESID 3 (Q): CA 56.755 56.755 57.486 -0.731 RESID 3 (Q): CB 29.317 29.317 27.710 1.607 RESID 4 (S): N 116.817 116.817 115.805 1.012 RESID 4 (S): HA 4.446 4.446 4.149 0.297 RESID 4 (S): C 176.098 176.098 175.270 0.828 RESID 4 (S): CA 59.147 59.147 60.798 -1.651 RESID 4 (S): CB 63.459 63.459 62.472 0.987 RESID 4 (S): H 8.641 8.641 8.430 0.211 RESID 5 (N): N 122.817 122.817 119.038 3.779 RESID 5 (N): HA 4.036 4.036 3.904 0.132 RESID 5 (N): C 176.367 176.367 176.829 -0.462 RESID 5 (N): CA 56.222 56.222 55.088 1.134 RESID 5 (N): CB 38.469 38.469 37.527 0.942 RESID 5 (N): H 8.589 8.589 7.344 1.245 RESID 6 (R): N 120.088 120.088 120.955 -0.867 RESID 6 (R): HA 3.920 3.920 4.017 -0.097 RESID 6 (R): C 177.286 177.286 177.970 -0.684 RESID 6 (R): CA 59.911 59.911 59.128 0.783 RESID 6 (R): H 8.230 8.230 7.903 0.327 RESID 7 (E): N 117.907 117.907 119.194 -1.287 RESID 7 (E): HA 3.882 3.882 3.962 -0.080 RESID 7 (E): C 179.300 179.300 178.932 0.368 RESID 7 (E): CA 59.466 59.466 59.585 -0.119 RESID 7 (E): CB 29.693 29.693 29.223 0.470 RESID 7 (E): H 7.975 7.975 7.646 0.329 RESID 8 (L): N 119.766 119.766 118.756 1.010 RESID 8 (L): HA 3.856 3.856 3.956 -0.100 RESID 8 (L): C 178.375 178.375 179.348 -0.973 RESID 8 (L): CA 58.251 58.251 57.407 0.844 RESID 8 (L): CB 42.104 42.104 41.060 1.044 RESID 8 (L): H 7.749 7.749 7.223 0.526 RESID 9 (V): N 117.742 117.742 119.563 -1.821 RESID 9 (V): HA 3.665 3.665 3.804 -0.139 RESID 9 (V): C 179.838 179.838 177.810 2.028 RESID 9 (V): CA 67.818 67.818 66.676 1.142 RESID 9 (V): CB 32.498 32.498 31.413 1.085 RESID 9 (V): H 7.716 7.716 7.520 0.196 RESID 10 (V): N 117.760 117.760 120.725 -2.965 RESID 10 (V): HA 2.815 2.815 3.043 -0.228 RESID 10 (V): C 178.668 178.668 177.455 1.213 RESID 10 (V): CA 67.110 67.110 67.565 -0.455 RESID 10 (V): CB 31.467 31.467 31.269 0.198 RESID 10 (V): H 8.426 8.426 8.407 0.019 RESID 11 (D): N 121.135 121.135 118.644 2.491 RESID 11 (D): HA 4.064 4.064 4.181 -0.117 RESID 11 (D): C 177.488 177.488 178.470 -0.982 RESID 11 (D): CA 58.996 58.996 57.236 1.760 RESID 11 (D): CB 43.390 43.390 40.945 2.445 RESID 11 (D): H 8.192 8.192 8.396 -0.204 RESID 12 (F): N 120.222 120.222 119.619 0.603 RESID 12 (F): HA 3.963 3.963 4.408 -0.445 RESID 12 (F): C 178.008 178.008 176.930 1.078 RESID 12 (F): CA 63.432 63.432 60.802 2.630 RESID 12 (F): CB 40.081 40.081 39.447 0.634 RESID 12 (F): H 8.246 8.246 7.593 0.653 RESID 13 (L): N 116.847 116.847 120.559 -3.712 RESID 13 (L): HA 3.977 3.977 3.695 0.282 RESID 13 (L): C 179.511 179.511 178.433 1.078 RESID 13 (L): CA 58.421 58.421 58.752 -0.331 RESID 13 (L): CB 41.726 41.726 41.392 0.334 RESID 13 (L): H 8.918 8.918 8.358 0.560 RESID 14 (S): N 114.271 114.271 114.090 0.181 RESID 14 (S): HA 4.272 4.272 4.171 0.101 RESID 14 (S): C 177.166 177.166 176.382 0.784 RESID 14 (S): CA 62.926 62.926 61.463 1.463 RESID 14 (S): CB 62.677 62.677 63.049 -0.372 RESID 14 (S): H 8.559 8.559 8.041 0.518 RESID 15 (Y): N 125.292 125.292 122.576 2.716 RESID 15 (Y): HA 4.389 4.389 4.128 0.261 RESID 15 (Y): C 178.269 178.269 177.041 1.228 RESID 15 (Y): CA 60.215 60.215 61.140 -0.925 RESID 15 (Y): CB 38.151 38.151 38.250 -0.099 RESID 15 (Y): H 8.305 8.305 7.553 0.752 RESID 16 (K): N 120.173 120.173 118.611 1.562 RESID 16 (K): HA 3.804 3.804 3.757 0.047 RESID 16 (K): C 180.415 180.415 179.314 1.101 RESID 16 (K): CA 57.438 57.438 57.743 -0.305 RESID 16 (K): CB 30.037 30.037 31.980 -1.943 RESID 16 (K): H 8.264 8.264 7.646 0.618 RESID 17 (L): N 118.800 118.800 120.592 -1.792 RESID 17 (L): HA 4.058 4.058 3.976 0.082 RESID 17 (L): C 177.105 177.105 178.827 -1.722 RESID 17 (L): CA 58.793 58.793 57.943 0.850 RESID 17 (L): CB 41.425 41.425 41.465 -0.040 RESID 17 (L): H 8.693 8.693 8.172 0.521 RESID 18 (S): N 117.762 117.762 113.193 4.569 RESID 18 (S): HA 4.706 4.706 4.249 0.457 RESID 18 (S): C 178.503 178.503 175.937 2.566 RESID 18 (S): CA 61.704 61.704 60.619 1.085 RESID 18 (S): CB 62.859 62.859 63.100 -0.241 RESID 18 (S): H 8.437 8.437 7.984 0.453 RESID 19 (Q): N 122.817 122.817 118.826 3.991 RESID 19 (Q): HA 4.018 4.018 4.087 -0.069 RESID 19 (Q): C 177.172 177.172 176.918 0.254 RESID 19 (Q): CA 58.499 58.499 57.773 0.726 RESID 19 (Q): CB 28.990 28.990 28.601 0.389 RESID 19 (Q): H 7.652 7.652 7.570 0.082 RESID 20 (K): N 116.692 116.692 117.777 -1.085 RESID 20 (K): HA 4.425 4.425 4.463 -0.038 RESID 20 (K): C 175.539 175.539 177.488 -1.949 RESID 20 (K): CA 54.153 54.153 56.035 -1.882 RESID 20 (K): CB 32.916 32.916 33.387 -0.471 RESID 20 (K): H 7.266 7.266 7.431 -0.165 RESID 21 (G): N 105.457 105.457 106.208 -0.751 RESID 21 (G): C 174.021 174.021 174.339 -0.318 RESID 21 (G): CA 45.456 45.456 45.090 0.366 RESID 21 (G): H 7.589 7.589 7.897 -0.308 RESID 22 (Y): N 119.668 119.668 119.591 0.077 RESID 22 (Y): HA 5.116 5.116 4.812 0.304 RESID 22 (Y): C 175.042 175.042 174.717 0.325 RESID 22 (Y): CA 55.437 55.437 57.057 -1.620 RESID 22 (Y): CB 41.219 41.219 41.427 -0.208 RESID 22 (Y): H 7.842 7.842 8.357 -0.515 RESID 23 (S): N 115.031 115.031 114.396 0.635 RESID 23 (S): HA 4.941 4.941 4.787 0.154 RESID 23 (S): C 174.557 174.557 174.661 -0.104 RESID 23 (S): CA 56.706 56.706 56.369 0.337 RESID 23 (S): CB 65.093 65.093 64.726 0.367 RESID 23 (S): H 8.634 8.634 8.768 -0.134 RESID 24 (W): N 127.808 127.808 128.431 -0.623 RESID 24 (W): HA 4.297 4.297 4.666 -0.369 RESID 24 (W): C 176.997 176.997 177.386 -0.389 RESID 24 (W): CA 60.593 60.593 60.394 0.199 RESID 24 (W): CB 30.889 30.889 29.886 1.003 RESID 24 (W): H 9.091 9.091 9.227 -0.136 RESID 25 (S): N 111.115 111.115 114.437 -3.322 RESID 25 (S): HA 4.079 4.079 4.041 0.038 RESID 25 (S): C 175.305 175.305 176.364 -1.059 RESID 25 (S): CA 60.439 60.439 61.571 -1.132 RESID 25 (S): CB 62.973 62.973 62.749 0.224 RESID 25 (S): H 8.301 8.301 8.554 -0.253 RESID 26 (Q): N 119.253 119.253 119.404 -0.151 RESID 26 (Q): HA 3.857 3.857 3.894 -0.037 RESID 26 (Q): C 176.318 176.318 176.740 -0.422 RESID 26 (Q): CA 57.258 57.258 57.982 -0.724 RESID 26 (Q): CB 28.738 28.738 28.429 0.309 RESID 26 (Q): H 7.478 7.478 7.897 -0.419 RESID 27 (F): N 115.735 115.735 114.837 0.898 RESID 27 (F): HA 4.603 4.603 4.621 -0.018 RESID 27 (F): C 174.852 174.852 174.933 -0.081 RESID 27 (F): CA 56.468 56.468 57.236 -0.768 RESID 27 (F): CB 40.305 40.305 40.304 0.001 RESID 27 (F): H 7.221 7.221 7.421 -0.200 RESID 28 (S): N 113.528 113.528 114.596 -1.068 RESID 28 (S): HA 4.088 4.088 4.221 -0.133 RESID 28 (S): C 173.632 173.632 173.277 0.355 RESID 28 (S): CA 57.445 57.445 58.269 -0.824 RESID 28 (S): CB 63.955 63.955 64.098 -0.143 RESID 28 (S): H 7.161 7.161 7.288 -0.127 RESID 29 (D): N 122.859 122.859 121.029 1.830 RESID 29 (D): HA 4.590 4.590 4.727 -0.137 RESID 29 (D): C 176.298 176.298 177.501 -1.203 RESID 29 (D): CA 54.109 54.109 54.215 -0.106 RESID 29 (D): CB 41.254 41.254 41.932 -0.678 RESID 29 (D): H 8.356 8.356 8.534 -0.178 RESID 30 (V): N 119.305 119.305 119.505 -0.200 RESID 30 (V): HA 4.093 4.093 3.773 0.320 RESID 30 (V): C 176.189 176.189 177.058 -0.869 RESID 30 (V): CA 62.422 62.422 66.445 -4.023 RESID 30 (V): CB 33.194 33.194 31.470 1.724 RESID 30 (V): H 7.967 7.967 7.575 0.392 RESID 31 (E): N 124.780 124.780 118.530 6.250 RESID 31 (E): HA 4.295 4.295 4.761 -0.466 RESID 31 (E): C 176.499 176.499 178.208 -1.709 RESID 31 (E): CA 56.578 56.578 57.534 -0.956 RESID 31 (E): CB 30.343 30.343 28.931 1.412 RESID 31 (E): H 8.548 8.548 8.474 0.074 RESID 32 (E): N 122.420 122.420 119.654 2.766 RESID 32 (E): HA 4.233 4.233 4.125 0.108 RESID 32 (E): C 176.164 176.164 177.312 -1.148 RESID 32 (E): CA 56.665 56.665 58.778 -2.113 RESID 32 (E): CB 30.498 30.498 29.791 0.707 RESID 32 (E): H 8.457 8.457 8.176 0.281 RESID 33 (N): N 119.783 119.783 114.961 4.822 RESID 33 (N): HA 4.689 4.689 4.810 -0.121 RESID 33 (N): C 174.996 174.996 175.101 -0.105 RESID 33 (N): CA 53.396 53.396 54.416 -1.020 RESID 33 (N): CB 38.999 38.999 40.260 -1.261 RESID 33 (N): H 8.529 8.529 7.759 0.770 RESID 34 (R): N 122.217 122.217 121.543 0.674 RESID 34 (R): HA 4.425 4.425 4.721 -0.296 RESID 34 (R): C 176.461 176.461 175.093 1.368 RESID 34 (R): CA 56.149 56.149 54.866 1.283 RESID 34 (R): CB 30.959 30.959 31.848 -0.889 RESID 34 (R): H 8.365 8.365 7.526 0.839 RESID 35 (T): N 115.986 115.986 117.674 -1.688 RESID 35 (T): HA 4.328 4.328 4.730 -0.402 RESID 35 (T): C 174.409 174.409 174.102 0.307 RESID 35 (T): CA 62.108 62.108 61.068 1.040 RESID 35 (T): CB 69.854 69.854 69.002 0.852 RESID 35 (T): H 8.300 8.300 8.701 -0.401 RESID 36 (E): N 123.177 123.177 127.814 -4.637 RESID 36 (E): HA 4.311 4.311 4.435 -0.124 RESID 36 (E): C 175.637 175.637 176.547 -0.910 RESID 36 (E): CA 56.354 56.354 56.859 -0.506 RESID 36 (E): CB 30.431 30.431 30.335 0.096 RESID 36 (E): H 8.423 8.423 9.446 -1.023 RESID 37 (A): N 126.240 126.240 124.694 1.546 RESID 37 (A): HA 4.611 4.611 4.591 0.020 RESID 37 (A): CA 50.603 50.603 50.403 0.201 RESID 37 (A): CB 18.656 18.656 18.795 -0.139 RESID 37 (A): H 8.321 8.321 7.624 0.697 RESID 38 (P): HA 4.427 4.427 4.432 -0.005 RESID 38 (P): C 177.061 177.061 176.514 0.547 RESID 38 (P): CA 63.229 63.229 62.301 0.928 RESID 38 (P): CB 32.216 32.216 32.355 -0.139 RESID 39 (E): N 121.250 121.250 116.622 4.628 RESID 39 (E): HA 4.298 4.298 4.132 0.166 RESID 39 (E): C 177.118 177.118 175.952 1.166 RESID 39 (E): CA 56.993 56.993 56.726 0.267 RESID 39 (E): CB 30.524 30.524 29.360 1.164 RESID 39 (E): H 8.648 8.648 8.565 0.083 RESID 40 (G): N 110.347 110.347 107.252 3.095 RESID 40 (G): C 174.654 174.654 174.172 0.482 RESID 40 (G): CA 45.645 45.645 44.676 0.969 RESID 40 (G): H 8.533 8.533 7.560 0.973 RESID 41 (T): N 113.025 113.025 116.528 -3.503 RESID 41 (T): HA 4.388 4.388 4.255 0.133 RESID 41 (T): C 175.573 175.573 175.593 -0.020 RESID 41 (T): CA 62.426 62.426 64.311 -1.885 RESID 41 (T): CB 70.005 70.005 68.834 1.171 RESID 41 (T): H 8.229 8.229 8.124 0.105 RESID 42 (E): N 123.335 123.335 119.572 3.763 RESID 42 (E): HA 4.335 4.335 4.390 -0.055 RESID 42 (E): C 177.283 177.283 177.819 -0.536 RESID 42 (E): CA 57.760 57.760 58.007 -0.247 RESID 42 (E): CB 29.844 29.844 30.205 -0.361 RESID 42 (E): H 8.887 8.887 8.844 0.043 RESID 43 (S): N 115.443 115.443 115.910 -0.467 RESID 43 (S): HA 4.417 4.417 4.018 0.399 RESID 43 (S): C 175.798 175.798 176.228 -0.430 RESID 43 (S): CA 59.056 59.056 60.919 -1.863 RESID 43 (S): CB 63.783 63.783 62.373 1.411 RESID 43 (S): H 8.468 8.468 8.672 -0.204 RESID 44 (E): N 123.106 123.106 124.017 -0.911 RESID 44 (E): HA 3.992 3.992 3.968 0.024 RESID 44 (E): C 177.925 177.925 177.860 0.065 RESID 44 (E): CA 59.108 59.108 59.295 -0.188 RESID 44 (E): CB 29.565 29.565 29.305 0.260 RESID 44 (E): H 8.282 8.282 8.377 -0.095 RESID 45 (A): N 120.850 120.850 121.203 -0.353 RESID 45 (A): HA 4.147 4.147 4.196 -0.049 RESID 45 (A): C 180.635 180.635 179.868 0.767 RESID 45 (A): CA 55.241 55.241 54.724 0.517 RESID 45 (A): CB 18.716 18.716 18.500 0.216 RESID 45 (A): H 8.233 8.233 7.577 0.656 RESID 46 (V): N 118.913 118.913 119.643 -0.730 RESID 46 (V): HA 3.503 3.503 3.600 -0.097 RESID 46 (V): C 176.771 176.771 178.091 -1.320 RESID 46 (V): CA 66.229 66.229 66.701 -0.472 RESID 46 (V): CB 31.865 31.865 31.706 0.159 RESID 46 (V): H 7.548 7.548 7.543 0.005 RESID 47 (K): N 117.935 117.935 118.133 -0.198 RESID 47 (K): HA 3.737 3.737 3.795 -0.058 RESID 47 (K): C 178.951 178.951 178.881 0.070 RESID 47 (K): CA 59.828 59.828 59.608 0.220 RESID 47 (K): CB 32.573 32.573 31.697 0.876 RESID 47 (K): H 7.456 7.456 8.633 -1.177 RESID 48 (Q): N 116.287 116.287 118.442 -2.155 RESID 48 (Q): HA 3.717 3.717 4.116 -0.399 RESID 48 (Q): C 177.590 177.590 177.954 -0.364 RESID 48 (Q): CA 59.075 59.075 58.245 0.830 RESID 48 (Q): CB 28.165 28.165 28.419 -0.254 RESID 48 (Q): H 8.179 8.179 7.614 0.565 RESID 49 (A): N 120.449 120.449 121.609 -1.160 RESID 49 (A): HA 4.267 4.267 4.320 -0.053 RESID 49 (A): C 179.633 179.633 179.535 0.098 RESID 49 (A): CA 55.095 55.095 54.533 0.562 RESID 49 (A): CB 18.769 18.769 19.130 -0.361 RESID 49 (A): H 7.814 7.814 7.878 -0.064 RESID 50 (L): N 120.427 120.427 119.965 0.462 RESID 50 (L): HA 4.148 4.148 4.033 0.115 RESID 50 (L): C 179.311 179.311 178.972 0.339 RESID 50 (L): CA 58.647 58.647 58.009 0.638 RESID 50 (L): CB 42.388 42.388 41.413 0.975 RESID 50 (L): H 8.484 8.484 8.688 -0.204 RESID 51 (R): N 118.902 118.902 117.889 1.013 RESID 51 (R): HA 3.819 3.819 4.317 -0.498 RESID 51 (R): C 178.533 178.533 178.089 0.444 RESID 51 (R): CA 61.065 61.065 59.124 1.941 RESID 51 (R): CB 30.927 30.927 29.644 1.283 RESID 51 (R): H 8.254 8.254 8.098 0.156 RESID 52 (E): N 116.705 116.705 120.611 -3.906 RESID 52 (E): HA 4.174 4.174 4.220 -0.046 RESID 52 (E): C 180.043 180.043 178.538 1.505 RESID 52 (E): CA 59.602 59.602 59.168 0.434 RESID 52 (E): CB 29.710 29.710 29.261 0.449 RESID 52 (E): H 8.004 8.004 7.583 0.421 RESID 53 (A): N 123.844 123.844 122.091 1.753 RESID 53 (A): HA 4.498 4.498 4.256 0.242 RESID 53 (A): C 181.211 181.211 180.144 1.067 RESID 53 (A): CA 55.332 55.332 54.956 0.376 RESID 53 (A): CB 19.172 19.172 18.582 0.590 RESID 53 (A): H 8.902 8.902 8.709 0.193 RESID 54 (G): N 107.440 107.440 106.263 1.177 RESID 54 (G): C 176.292 176.292 175.746 0.546 RESID 54 (G): CA 47.128 47.128 47.006 0.122 RESID 54 (G): H 9.226 9.226 8.770 0.456 RESID 55 (D): N 124.089 124.089 122.415 1.674 RESID 55 (D): HA 4.554 4.554 4.526 0.028 RESID 55 (D): C 179.131 179.131 178.297 0.834 RESID 55 (D): CA 57.971 57.971 57.966 0.005 RESID 55 (D): CB 39.803 39.803 40.910 -1.107 RESID 55 (D): H 8.673 8.673 8.008 0.665 RESID 56 (E): N 121.669 121.669 118.193 3.476 RESID 56 (E): HA 4.173 4.173 4.174 -0.001 RESID 56 (E): C 178.660 178.660 179.254 -0.594 RESID 56 (E): CA 59.685 59.685 58.691 0.995 RESID 56 (E): CB 29.569 29.569 29.542 0.027 RESID 56 (E): H 8.282 8.282 7.896 0.386 RESID 57 (F): N 122.187 122.187 120.812 1.375 RESID 57 (F): HA 4.058 4.058 4.497 -0.439 RESID 57 (F): C 176.939 176.939 176.842 0.097 RESID 57 (F): CA 62.544 62.544 59.097 3.447 RESID 57 (F): CB 40.424 40.424 39.410 1.014 RESID 57 (F): H 8.700 8.700 7.842 0.858 RESID 58 (E): N 118.258 118.258 119.851 -1.593 RESID 58 (E): HA 3.790 3.790 3.418 0.372 RESID 58 (E): C 177.688 177.688 178.764 -1.076 RESID 58 (E): CA 59.740 59.740 59.609 0.131 RESID 58 (E): CB 30.006 30.006 29.088 0.918 RESID 58 (E): H 8.695 8.695 8.544 0.151 RESID 59 (L): N 118.684 118.684 115.815 2.869 RESID 59 (L): HA 4.035 4.035 3.998 0.037 RESID 59 (L): C 179.379 179.379 179.206 0.173 RESID 59 (L): CA 58.034 58.034 57.518 0.516 RESID 59 (L): CB 42.266 42.266 40.130 2.136 RESID 59 (L): H 7.941 7.941 7.622 0.319 RESID 60 (R): N 117.228 117.228 119.997 -2.769 RESID 60 (R): HA 3.774 3.774 3.948 -0.174 RESID 60 (R): CA 58.716 58.716 58.971 -0.255 RESID 60 (R): CB 30.428 30.428 30.006 0.422 RESID 60 (R): H 7.587 7.587 7.714 -0.127 RESID 64 (A): N 121.699 121.699 121.218 0.481 RESID 64 (A): HA 4.379 4.379 4.300 0.079 RESID 64 (A): CA 53.756 53.756 54.234 -0.478 RESID 64 (A): CB 19.538 19.538 18.919 0.619 RESID 64 (A): H 8.076 8.076 7.621 0.455 RESID 65 (F): N 115.362 115.362 119.113 -3.751 RESID 65 (F): C 176.282 176.282 176.901 -0.619 RESID 65 (F): CB 39.029 39.029 38.502 0.527 RESID 65 (F): H 8.191 8.191 9.075 -0.884 RESID 66 (S): N 115.192 115.192 114.519 0.673 RESID 66 (S): HA 4.331 4.331 3.424 0.907 RESID 66 (S): C 175.456 175.456 176.071 -0.615 RESID 66 (S): CA 60.574 60.574 60.770 -0.195 RESID 66 (S): CB 63.361 63.361 62.610 0.751 RESID 66 (S): H 7.835 7.835 7.460 0.375 RESID 67 (D): N 124.040 124.040 122.072 1.968 RESID 67 (D): HA 4.658 4.658 4.519 0.139 RESID 67 (D): C 177.566 177.566 178.351 -0.785 RESID 67 (D): CA 55.296 55.296 55.664 -0.368 RESID 67 (D): CB 40.578 40.578 41.039 -0.461 RESID 67 (D): H 8.483 8.483 7.905 0.578 RESID 68 (L): N 122.447 122.447 121.305 1.142 RESID 68 (L): HA 4.033 4.033 4.035 -0.002 RESID 68 (L): C 179.266 179.266 178.458 0.808 RESID 68 (L): CA 58.413 58.413 57.157 1.256 RESID 68 (L): CB 43.054 43.054 41.149 1.905 RESID 68 (L): H 9.025 9.025 8.523 0.502 RESID 69 (T): N 110.572 110.572 112.682 -2.110 RESID 69 (T): HA 3.824 3.824 3.839 -0.015 RESID 69 (T): C 178.068 178.068 176.767 1.301 RESID 69 (T): CA 66.646 66.646 66.581 0.065 RESID 69 (T): CB 68.124 68.124 67.647 0.477 RESID 69 (T): H 9.007 9.007 7.786 1.221 RESID 70 (S): N 117.644 117.644 116.419 1.225 RESID 70 (S): HA 4.345 4.345 4.052 0.293 RESID 70 (S): C 178.468 178.468 175.681 2.787 RESID 70 (S): CA 61.140 61.140 60.863 0.277 RESID 70 (S): CB 62.779 62.779 62.966 -0.187 RESID 70 (S): H 7.771 7.771 7.800 -0.029 RESID 71 (Q): N 119.347 119.347 119.192 0.155 RESID 71 (Q): HA 4.030 4.030 3.934 0.096 RESID 71 (Q): C 177.013 177.013 178.039 -1.026 RESID 71 (Q): CA 58.318 58.318 57.984 0.334 RESID 71 (Q): H 7.937 7.937 7.178 0.759 RESID 72 (L): N 115.012 115.012 117.205 -2.193 RESID 72 (L): HA 4.327 4.327 4.159 0.168 RESID 72 (L): CA 54.491 54.491 55.669 -1.177 RESID 72 (L): CB 42.493 42.493 41.508 0.985 RESID 72 (L): H 7.715 7.715 8.538 -0.823 RESID 73 (H): N 118.079 118.079 112.046 6.033 RESID 73 (H): HA 4.337 4.337 4.201 0.136 RESID 73 (H): C 174.826 174.826 174.738 0.088 RESID 73 (H): CA 56.188 56.188 56.274 -0.086 RESID 73 (H): CB 27.203 27.203 27.255 -0.052 RESID 73 (H): H 7.586 7.586 7.514 0.072 RESID 74 (I): N 118.488 118.488 119.659 -1.171 RESID 74 (I): HA 3.878 3.878 3.939 -0.061 RESID 74 (I): C 175.446 175.446 175.730 -0.284 RESID 74 (I): CA 62.196 62.196 62.575 -0.379 RESID 74 (I): CB 37.714 37.714 36.057 1.657 RESID 74 (I): H 8.404 8.404 7.691 0.713 RESID 75 (T): N 115.051 115.051 123.414 -8.363 RESID 75 (T): HA 4.981 4.981 4.902 0.079 RESID 75 (T): CA 59.156 59.156 59.064 0.092 RESID 75 (T): CB 71.031 71.031 70.596 0.435 RESID 75 (T): H 7.299 7.299 8.291 -0.992 RESID 76 (P): HA 4.377 4.377 4.259 0.118 RESID 76 (P): CA 67.039 67.039 63.402 3.637 RESID 76 (P): CB 31.560 31.560 32.152 -0.592 RESID 77 (G): C 175.290 175.290 176.020 -0.730 RESID 77 (G): CA 46.132 46.132 47.620 -1.488 RESID 78 (T): N 108.623 108.623 114.224 -5.601 RESID 78 (T): HA 4.875 4.875 4.172 0.703 RESID 78 (T): C 175.811 175.811 175.748 0.063 RESID 78 (T): CA 61.607 61.607 63.473 -1.866 RESID 78 (T): CB 69.835 69.835 67.767 2.068 RESID 78 (T): H 7.625 7.625 8.022 -0.397 RESID 79 (A): N 125.564 125.564 125.474 0.090 RESID 79 (A): HA 4.121 4.121 4.289 -0.168 RESID 79 (A): C 177.751 177.751 178.049 -0.298 RESID 79 (A): CA 56.441 56.441 53.755 2.686 RESID 79 (A): CB 20.440 20.440 17.964 2.476 RESID 79 (A): H 7.846 7.846 8.177 -0.331 RESID 80 (Y): N 117.955 117.955 116.599 1.356 RESID 80 (Y): HA 2.830 2.830 4.271 -1.441 RESID 80 (Y): C 176.599 176.599 177.621 -1.022 RESID 80 (Y): CA 61.652 61.652 59.944 1.708 RESID 80 (Y): CB 37.164 37.164 37.141 0.023 RESID 80 (Y): H 8.873 8.873 8.163 0.710 RESID 81 (Q): N 117.800 117.800 118.563 -0.763 RESID 81 (Q): HA 3.835 3.835 3.672 0.163 RESID 81 (Q): C 179.282 179.282 177.792 1.490 RESID 81 (Q): CA 59.293 59.293 58.046 1.247 RESID 81 (Q): CB 28.164 28.164 28.549 -0.386 RESID 81 (Q): H 8.079 8.079 7.267 0.812 RESID 82 (S): N 115.757 115.757 117.267 -1.510 RESID 82 (S): HA 4.281 4.281 4.191 0.090 RESID 82 (S): C 174.492 174.492 176.119 -1.627 RESID 82 (S): CA 62.989 62.989 61.739 1.250 RESID 82 (S): CB 63.270 63.270 63.379 -0.109 RESID 82 (S): H 7.853 7.853 7.339 0.514 RESID 83 (F): N 122.569 122.569 121.846 0.723 RESID 83 (F): HA 3.929 3.929 4.304 -0.375 RESID 83 (F): C 175.544 175.544 176.367 -0.823 RESID 83 (F): CA 62.815 62.815 59.209 3.607 RESID 83 (F): CB 39.957 39.957 39.481 0.476 RESID 83 (F): H 8.462 8.462 8.779 -0.317 RESID 84 (E): N 117.917 117.917 120.383 -2.466 RESID 84 (E): HA 3.473 3.473 3.615 -0.142 RESID 84 (E): C 177.756 177.756 178.385 -0.629 RESID 84 (E): CA 59.323 59.323 59.956 -0.633 RESID 84 (E): CB 30.036 30.036 29.009 1.027 RESID 84 (E): H 8.582 8.582 8.000 0.582 RESID 85 (Q): N 116.900 116.900 117.508 -0.608 RESID 85 (Q): HA 3.862 3.862 3.943 -0.081 RESID 85 (Q): C 179.119 179.119 178.405 0.714 RESID 85 (Q): CA 59.109 59.109 58.655 0.454 RESID 85 (Q): CB 28.635 28.635 28.408 0.227 RESID 85 (Q): H 7.818 7.818 7.691 0.127 RESID 86 (V): N 118.352 118.352 118.679 -0.327 RESID 86 (V): HA 3.218 3.218 3.751 -0.533 RESID 86 (V): C 177.648 177.648 177.680 -0.032 RESID 86 (V): CA 66.665 66.665 65.126 1.540 RESID 86 (V): CB 31.716 31.716 30.818 0.898 RESID 86 (V): H 7.657 7.657 6.909 0.748 RESID 87 (V): N 116.931 116.931 120.185 -3.254 RESID 87 (V): HA 3.153 3.153 3.572 -0.419 RESID 87 (V): C 176.859 176.859 177.507 -0.648 RESID 87 (V): CA 66.671 66.671 65.223 1.448 RESID 87 (V): CB 31.137 31.137 30.892 0.244 RESID 87 (V): H 7.916 7.916 8.025 -0.109 RESID 88 (N): N 116.208 116.208 117.900 -1.692 RESID 88 (N): HA 4.319 4.319 4.663 -0.344 RESID 88 (N): C 178.461 178.461 177.227 1.234 RESID 88 (N): CA 55.193 55.193 56.973 -1.780 RESID 88 (N): CB 37.556 37.556 38.735 -1.179 RESID 88 (N): H 8.230 8.230 8.393 -0.163 RESID 89 (E): N 118.588 118.588 120.404 -1.816 RESID 89 (E): HA 4.026 4.026 3.915 0.111 RESID 89 (E): C 177.343 177.343 178.755 -1.412 RESID 89 (E): CA 58.465 58.465 58.722 -0.257 RESID 89 (E): CB 29.973 29.973 28.712 1.261 RESID 89 (E): H 7.160 7.160 7.513 -0.353 RESID 90 (L): N 123.828 123.828 118.826 5.002 RESID 90 (L): HA 3.659 3.659 4.027 -0.368 RESID 90 (L): C 175.771 175.771 177.645 -1.874 RESID 90 (L): CA 57.819 57.819 57.081 0.738 RESID 90 (L): CB 42.350 42.350 42.148 0.202 RESID 90 (L): H 8.101 8.101 8.157 -0.056 RESID 91 (F): N 108.652 108.652 114.820 -6.168 RESID 91 (F): HA 5.145 5.145 4.259 0.886 RESID 91 (F): C 177.362 177.362 176.285 1.077 RESID 91 (F): CA 56.742 56.742 58.146 -1.404 RESID 91 (F): CB 38.619 38.619 39.750 -1.131 RESID 91 (F): H 6.874 6.874 7.183 -0.309 RESID 92 (R): N 123.523 123.523 119.612 3.911 RESID 92 (R): HA 3.890 3.890 3.888 0.002 RESID 92 (R): C 177.644 177.644 176.713 0.931 RESID 92 (R): CA 60.208 60.208 57.738 2.470 RESID 92 (R): CB 29.894 29.894 29.531 0.363 RESID 92 (R): H 7.316 7.316 6.917 0.399 RESID 93 (D): N 113.434 113.434 119.326 -5.892 RESID 93 (D): HA 4.785 4.785 4.682 0.103 RESID 93 (D): C 175.715 175.715 174.541 1.174 RESID 93 (D): CA 52.755 52.755 54.289 -1.534 RESID 93 (D): CB 40.286 40.286 40.955 -0.669 RESID 93 (D): H 8.421 8.421 7.455 0.966 RESID 94 (G): N 107.775 107.775 106.967 0.808 RESID 94 (G): C 170.498 170.498 173.652 -3.154 RESID 94 (G): CA 44.900 44.900 44.480 0.420 RESID 94 (G): H 7.223 7.223 7.282 -0.059 RESID 95 (V): N 116.918 116.918 121.370 -4.452 RESID 95 (V): HA 3.629 3.629 3.564 0.065 RESID 95 (V): C 174.179 174.179 174.876 -0.697 RESID 95 (V): CA 61.713 61.713 62.358 -0.645 RESID 95 (V): CB 34.267 34.267 29.165 5.102 RESID 95 (V): H 7.787 7.787 7.629 0.158 RESID 96 (N): N 115.062 115.062 122.437 -7.375 RESID 96 (N): HA 3.972 3.972 4.673 -0.701 RESID 96 (N): C 174.675 174.675 176.110 -1.435 RESID 96 (N): CA 52.336 52.336 51.384 0.952 RESID 96 (N): CB 39.769 39.769 40.322 -0.553 RESID 96 (N): H 6.260 6.260 7.579 -1.319 RESID 97 (W): N 118.322 118.322 119.798 -1.476 RESID 97 (W): HA 3.820 3.820 4.458 -0.638 RESID 97 (W): C 178.521 178.521 178.115 0.406 RESID 97 (W): CA 60.648 60.648 59.845 0.803 RESID 97 (W): CB 31.880 31.880 29.680 2.200 RESID 97 (W): H 8.209 8.209 8.663 -0.454 RESID 98 (G): N 107.029 107.029 106.282 0.747 RESID 98 (G): C 176.745 176.745 175.860 0.885 RESID 98 (G): CA 47.736 47.736 46.429 1.306 RESID 98 (G): H 8.659 8.659 8.815 -0.156 RESID 99 (R): N 120.209 120.209 121.426 -1.217 RESID 99 (R): HA 3.772 3.772 3.983 -0.211 RESID 99 (R): C 177.862 177.862 178.487 -0.625 RESID 99 (R): CA 60.009 60.009 58.364 1.645 RESID 99 (R): CB 31.624 31.624 29.682 1.942 RESID 99 (R): H 8.456 8.456 7.826 0.630 RESID 100 (I): N 120.631 120.631 118.955 1.676 RESID 100 (I): HA 3.957 3.957 4.003 -0.046 RESID 100 (I): C 177.971 177.971 177.687 0.284 RESID 100 (I): CA 67.558 67.558 64.396 3.162 RESID 100 (I): CB 37.609 37.609 37.930 -0.321 RESID 100 (I): H 7.877 7.877 7.225 0.652 RESID 101 (V): N 122.801 122.801 120.841 1.960 RESID 101 (V): HA 3.428 3.428 3.533 -0.105 RESID 101 (V): C 178.379 178.379 176.946 1.433 RESID 101 (V): CA 68.274 68.274 65.697 2.577 RESID 101 (V): CB 31.354 31.354 30.928 0.426 RESID 101 (V): H 8.473 8.473 7.224 1.249 RESID 102 (A): N 123.570 123.570 124.061 -0.491 RESID 102 (A): HA 2.861 2.861 3.418 -0.557 RESID 102 (A): C 177.551 177.551 178.638 -1.087 RESID 102 (A): CA 55.180 55.180 54.856 0.324 RESID 102 (A): CB 19.385 19.385 17.678 1.707 RESID 102 (A): H 8.161 8.161 7.720 0.441 RESID 103 (F): N 119.592 119.592 120.575 -0.983 RESID 103 (F): HA 3.928 3.928 4.293 -0.365 RESID 103 (F): C 176.397 176.397 176.852 -0.455 RESID 103 (F): CA 61.015 61.015 61.792 -0.777 RESID 103 (F): CB 39.026 39.026 39.173 -0.147 RESID 103 (F): H 8.214 8.214 8.038 0.176 RESID 104 (F): N 119.761 119.761 115.953 3.808 RESID 104 (F): HA 3.392 3.392 4.428 -1.036 RESID 104 (F): C 177.642 177.642 176.978 0.664 RESID 104 (F): CA 63.021 63.021 57.799 5.222 RESID 104 (F): CB 37.279 37.279 37.859 -0.580 RESID 104 (F): H 8.273 8.273 8.638 -0.365 RESID 105 (S): N 114.438 114.438 118.284 -3.846 RESID 105 (S): HA 4.451 4.451 3.959 0.492 RESID 105 (S): C 177.361 177.361 176.087 1.274 RESID 105 (S): CA 63.513 63.513 62.326 1.187 RESID 105 (S): CB 63.541 63.541 62.954 0.587 RESID 105 (S): H 8.561 8.561 7.110 1.451 RESID 106 (F): N 123.952 123.952 120.884 3.068 RESID 106 (F): HA 4.243 4.243 4.024 0.219 RESID 106 (F): C 175.910 175.910 178.282 -2.372 RESID 106 (F): CA 60.766 60.766 59.844 0.922 RESID 106 (F): CB 39.252 39.252 38.022 1.230 RESID 106 (F): H 9.080 9.080 7.997 1.083 RESID 107 (G): N 106.596 106.596 106.340 0.256 RESID 107 (G): C 176.343 176.343 176.070 0.273 RESID 107 (G): CA 48.122 48.122 46.472 1.650 RESID 107 (G): H 8.066 8.066 8.248 -0.182 RESID 108 (G): N 107.141 107.141 109.684 -2.543 RESID 108 (G): C 174.278 174.278 175.511 -1.233 RESID 108 (G): CA 47.982 47.982 46.501 1.481 RESID 108 (G): H 8.920 8.920 7.768 1.152 RESID 109 (A): N 124.542 124.542 124.382 0.160 RESID 109 (A): HA 4.177 4.177 4.110 0.067 RESID 109 (A): C 180.616 180.616 178.969 1.647 RESID 109 (A): CA 55.013 55.013 54.470 0.543 RESID 109 (A): CB 18.530 18.530 18.456 0.075 RESID 109 (A): H 8.203 8.203 8.338 -0.135 RESID 110 (L): N 118.736 118.736 119.910 -1.174 RESID 110 (L): HA 3.827 3.827 4.049 -0.222 RESID 110 (L): C 179.522 179.522 178.469 1.053 RESID 110 (L): CA 57.497 57.497 57.584 -0.087 RESID 110 (L): CB 42.141 42.141 40.429 1.712 RESID 110 (L): H 8.374 8.374 8.280 0.094 RESID 111 (C): N 119.289 119.289 118.858 0.431 RESID 111 (C): HA 3.768 3.768 3.908 -0.140 RESID 111 (C): C 175.619 175.619 176.708 -1.089 RESID 111 (C): CA 64.636 64.636 63.971 0.665 RESID 111 (C): CB 26.766 26.766 27.549 -0.783 RESID 111 (C): H 8.229 8.229 7.834 0.395 RESID 112 (V): N 118.073 118.073 119.535 -1.462 RESID 112 (V): HA 3.404 3.404 3.439 -0.035 RESID 112 (V): C 177.553 177.553 178.213 -0.660 RESID 112 (V): CA 67.345 67.345 66.458 0.887 RESID 112 (V): CB 32.017 32.017 31.585 0.432 RESID 112 (V): H 7.997 7.997 7.400 0.597 RESID 113 (E): N 119.385 119.385 119.054 0.331 RESID 113 (E): HA 4.131 4.131 4.080 0.051 RESID 113 (E): C 178.344 178.344 179.107 -0.763 RESID 113 (E): CA 59.523 59.523 58.682 0.841 RESID 113 (E): CB 29.702 29.702 28.505 1.197 RESID 113 (E): H 8.224 8.224 8.817 -0.593 RESID 114 (S): N 113.849 113.849 114.545 -0.696 RESID 114 (S): HA 3.837 3.837 4.305 -0.468 RESID 114 (S): C 175.558 175.558 176.252 -0.694 RESID 114 (S): CA 63.694 63.694 61.814 1.880 RESID 114 (S): CB 62.035 62.035 63.612 -1.577 RESID 114 (S): H 7.843 7.843 7.910 -0.067 RESID 115 (V): N 121.112 121.112 121.271 -0.159 RESID 115 (V): HA 3.165 3.165 3.714 -0.549 RESID 115 (V): C 175.578 175.578 177.360 -1.782 RESID 115 (V): CA 66.823 66.823 65.284 1.539 RESID 115 (V): CB 31.518 31.518 31.511 0.007 RESID 115 (V): H 7.258 7.258 7.394 -0.136 RESID 116 (D): N 122.079 122.079 123.619 -1.540 RESID 116 (D): HA 4.394 4.394 4.259 0.135 RESID 116 (D): C 177.940 177.940 177.237 0.703 RESID 116 (D): CA 57.524 57.524 56.900 0.624 RESID 116 (D): CB 41.438 41.438 40.816 0.622 RESID 116 (D): H 8.130 8.130 8.656 -0.526 RESID 117 (K): N 115.679 115.679 117.986 -2.307 RESID 117 (K): HA 4.457 4.457 4.316 0.141 RESID 117 (K): C 175.154 175.154 175.393 -0.239 RESID 117 (K): CA 55.119 55.119 55.531 -0.412 RESID 117 (K): CB 31.742 31.742 31.293 0.449 RESID 117 (K): H 7.784 7.784 7.634 0.150 RESID 118 (E): N 113.466 113.466 115.062 -1.596 RESID 118 (E): HA 4.017 4.017 3.951 0.066 RESID 118 (E): C 176.099 176.099 175.883 0.216 RESID 118 (E): CA 58.048 58.048 57.422 0.625 RESID 118 (E): CB 26.576 26.576 27.082 -0.506 RESID 118 (E): H 7.853 7.853 8.129 -0.276 RESID 119 (M): N 119.276 119.276 115.695 3.581 RESID 119 (M): HA 4.835 4.835 4.678 0.157 RESID 119 (M): C 176.788 176.788 176.172 0.616 RESID 119 (M): CA 53.897 53.897 54.151 -0.254 RESID 119 (M): CB 33.223 33.223 32.786 0.437 RESID 119 (M): H 8.730 8.730 8.031 0.699 RESID 120 (Q): N 119.394 119.394 119.428 -0.034 RESID 120 (Q): HA 3.458 3.458 3.765 -0.307 RESID 120 (Q): C 177.221 177.221 177.496 -0.275 RESID 120 (Q): CA 60.119 60.119 58.782 1.337 RESID 120 (Q): CB 27.740 27.740 26.990 0.750 RESID 120 (Q): H 8.922 8.922 8.433 0.489 RESID 121 (V): N 118.291 118.291 114.616 3.675 RESID 121 (V): HA 4.065 4.065 3.843 0.222 RESID 121 (V): C 177.440 177.440 176.996 0.444 RESID 121 (V): CA 63.567 63.567 64.189 -0.622 RESID 121 (V): CB 31.508 31.508 31.414 0.094 RESID 121 (V): H 7.959 7.959 7.414 0.545 RESID 122 (L): N 116.050 116.050 119.744 -3.694 RESID 122 (L): HA 3.890 3.890 4.243 -0.353 RESID 122 (L): C 177.909 177.909 178.942 -1.033 RESID 122 (L): CA 55.921 55.921 56.822 -0.901 RESID 122 (L): CB 41.909 41.909 40.025 1.884 RESID 122 (L): H 8.003 8.003 8.237 -0.234 RESID 123 (V): N 119.994 119.994 119.640 0.354 RESID 123 (V): HA 3.343 3.343 3.667 -0.324 RESID 123 (V): C 176.881 176.881 178.313 -1.432 RESID 123 (V): CA 68.195 68.195 67.051 1.144 RESID 123 (V): CB 31.126 31.126 30.687 0.439 RESID 123 (V): H 7.433 7.433 7.430 0.003 RESID 124 (S): N 110.534 110.534 112.999 -2.465 RESID 124 (S): HA 3.924 3.924 4.093 -0.169 RESID 124 (S): C 177.355 177.355 176.801 0.554 RESID 124 (S): CA 61.195 61.195 61.057 0.138 RESID 124 (S): CB 62.466 62.466 62.636 -0.170 RESID 124 (S): H 8.579 8.579 7.845 0.734 RESID 125 (R): N 121.901 121.901 121.955 -0.054 RESID 125 (R): HA 3.604 3.604 4.185 -0.581 RESID 125 (R): C 175.053 175.053 178.994 -3.941 RESID 125 (R): CA 58.541 58.541 59.610 -1.069 RESID 125 (R): CB 29.283 29.283 30.469 -1.186 RESID 125 (R): H 6.537 6.537 7.314 -0.777 RESID 126 (I): N 118.185 118.185 119.935 -1.750 RESID 126 (I): HA 2.754 2.754 3.849 -1.095 RESID 126 (I): C 177.944 177.944 177.922 0.022 RESID 126 (I): CA 65.013 65.013 65.790 -0.776 RESID 126 (I): CB 38.037 38.037 37.643 0.394 RESID 126 (I): H 8.138 8.138 8.874 -0.736 RESID 127 (A): N 118.582 118.582 120.936 -2.354 RESID 127 (A): HA 3.847 3.847 4.120 -0.273 RESID 127 (A): C 179.165 179.165 179.354 -0.189 RESID 127 (A): CA 55.139 55.139 55.457 -0.318 RESID 127 (A): CB 18.756 18.756 18.045 0.711 RESID 127 (A): H 7.372 7.372 7.933 -0.561 RESID 128 (A): N 120.589 120.589 123.127 -2.538 RESID 128 (A): HA 4.181 4.181 4.060 0.121 RESID 128 (A): C 180.820 180.820 179.461 1.359 RESID 128 (A): CA 55.222 55.222 55.001 0.221 RESID 128 (A): CB 17.855 17.855 18.171 -0.316 RESID 128 (A): H 7.119 7.119 7.781 -0.662 RESID 129 (W): N 121.711 121.711 118.736 2.975 RESID 129 (W): HA 4.743 4.743 4.104 0.639 RESID 129 (W): C 181.445 181.445 179.124 2.321 RESID 129 (W): CA 57.997 57.997 61.412 -3.415 RESID 129 (W): CB 28.592 28.592 29.140 -0.548 RESID 129 (W): H 8.934 8.934 8.286 0.648 RESID 130 (M): N 117.930 117.930 118.257 -0.327 RESID 130 (M): HA 4.382 4.382 4.526 -0.144 RESID 130 (M): C 177.758 177.758 178.986 -1.228 RESID 130 (M): CA 60.286 60.286 59.471 0.815 RESID 130 (M): CB 35.403 35.403 32.105 3.298 RESID 130 (M): H 9.051 9.051 9.048 0.003 RESID 131 (A): N 121.765 121.765 121.196 0.569 RESID 131 (A): HA 4.042 4.042 4.190 -0.148 RESID 131 (A): C 179.025 179.025 179.896 -0.871 RESID 131 (A): CA 56.362 56.362 55.449 0.913 RESID 131 (A): CB 17.704 17.704 18.266 -0.562 RESID 131 (A): H 8.563 8.563 8.364 0.199 RESID 132 (T): N 115.132 115.132 116.966 -1.834 RESID 132 (T): HA 4.081 4.081 4.012 0.069 RESID 132 (T): C 176.164 176.164 176.605 -0.441 RESID 132 (T): CA 67.292 67.292 67.474 -0.182 RESID 132 (T): CB 69.246 69.246 68.630 0.616 RESID 132 (T): H 8.756 8.756 8.309 0.447 RESID 133 (Y): N 122.937 122.937 122.001 0.936 RESID 133 (Y): HA 4.181 4.181 4.433 -0.252 RESID 133 (Y): C 179.166 179.166 178.550 0.616 RESID 133 (Y): CA 63.809 63.809 61.377 2.432 RESID 133 (Y): CB 39.222 39.222 37.782 1.440 RESID 133 (Y): H 8.286 8.286 8.780 -0.494 RESID 134 (L): N 119.448 119.448 120.741 -1.293 RESID 134 (L): HA 3.861 3.861 3.698 0.163 RESID 134 (L): C 177.704 177.704 178.620 -0.916 RESID 134 (L): CA 59.294 59.294 58.223 1.071 RESID 134 (L): CB 42.794 42.794 42.018 0.776 RESID 134 (L): H 8.719 8.719 8.951 -0.232 RESID 135 (N): N 116.570 116.570 118.781 -2.211 RESID 135 (N): HA 4.351 4.351 4.614 -0.263 RESID 135 (N): C 176.527 176.527 177.261 -0.734 RESID 135 (N): CA 56.669 56.669 56.515 0.154 RESID 135 (N): CB 39.248 39.248 38.423 0.825 RESID 135 (N): H 8.496 8.496 8.603 -0.107 RESID 136 (D): N 115.542 115.542 117.675 -2.133 RESID 136 (D): HA 4.359 4.359 4.516 -0.157 RESID 136 (D): C 177.386 177.386 177.833 -0.447 RESID 136 (D): CA 56.382 56.382 56.640 -0.258 RESID 136 (D): CB 40.841 40.841 41.361 -0.520 RESID 136 (D): H 8.573 8.573 8.495 0.078 RESID 137 (H): N 113.432 113.432 117.239 -3.807 RESID 137 (H): HA 4.582 4.582 4.530 0.052 RESID 137 (H): C 175.878 175.878 177.166 -1.288 RESID 137 (H): CA 56.628 56.628 58.973 -2.345 RESID 137 (H): CB 30.913 30.913 31.482 -0.569 RESID 137 (H): H 7.957 7.957 8.123 -0.166 RESID 138 (L): N 117.772 117.772 120.633 -2.861 RESID 138 (L): HA 4.454 4.454 4.245 0.209 RESID 138 (L): C 177.099 177.099 178.613 -1.514 RESID 138 (L): CA 55.938 55.938 56.083 -0.145 RESID 138 (L): CB 43.158 43.158 41.922 1.236 RESID 138 (L): H 7.235 7.235 7.817 -0.582 RESID 139 (E): N 121.781 121.781 120.029 1.752 RESID 139 (E): HA 4.278 4.278 3.788 0.490 RESID 139 (E): CA 60.970 60.970 62.077 -1.107 RESID 139 (E): CB 27.733 27.733 28.253 -0.520 RESID 139 (E): H 8.691 8.691 8.900 -0.209 RESID 140 (P): HA 4.213 4.213 4.214 -0.001 RESID 140 (P): C 179.202 179.202 178.475 0.727 RESID 140 (P): CA 66.515 66.515 65.459 1.056 RESID 140 (P): CB 30.826 30.826 31.166 -0.340 RESID 141 (W): N 117.988 117.988 120.295 -2.307 RESID 141 (W): HA 3.845 3.845 4.216 -0.371 RESID 141 (W): C 179.330 179.330 178.443 0.887 RESID 141 (W): CA 62.305 62.305 60.203 2.102 RESID 141 (W): CB 28.901 28.901 29.077 -0.176 RESID 141 (W): H 7.126 7.126 7.503 -0.377 RESID 142 (I): N 122.780 122.780 118.693 4.087 RESID 142 (I): HA 2.866 2.866 3.261 -0.395 RESID 142 (I): C 179.071 179.071 178.629 0.442 RESID 142 (I): CA 66.268 66.268 65.293 0.975 RESID 142 (I): CB 38.412 38.412 37.342 1.070 RESID 142 (I): H 8.451 8.451 8.609 -0.158 RESID 143 (Q): N 116.654 116.654 117.518 -0.864 RESID 143 (Q): HA 3.921 3.921 3.896 0.025 RESID 143 (Q): C 179.269 179.269 178.771 0.498 RESID 143 (Q): CA 58.567 58.567 58.188 0.379 RESID 143 (Q): CB 28.166 28.166 27.681 0.485 RESID 143 (Q): H 8.579 8.579 7.795 0.784 RESID 144 (E): N 119.086 119.086 119.215 -0.129 RESID 144 (E): HA 4.118 4.118 4.081 0.037 RESID 144 (E): C 176.687 176.687 177.265 -0.578 RESID 144 (E): CA 57.752 57.752 58.376 -0.624 RESID 144 (E): CB 30.029 30.029 28.974 1.055 RESID 144 (E): H 7.515 7.515 7.804 -0.289 RESID 145 (N): N 117.324 117.324 115.027 2.297 RESID 145 (N): HA 4.480 4.480 4.880 -0.400 RESID 145 (N): C 173.814 173.814 174.928 -1.114 RESID 145 (N): CA 53.672 53.672 53.080 0.592 RESID 145 (N): CB 38.365 38.365 39.687 -1.322 RESID 145 (N): H 7.157 7.157 7.878 -0.721 RESID 146 (G): N 105.257 105.257 107.943 -2.686 RESID 146 (G): C 176.096 176.096 174.009 2.087 RESID 146 (G): CA 45.781 45.781 45.179 0.602 RESID 146 (G): H 7.477 7.477 7.930 -0.453 RESID 147 (G): N 108.817 108.817 107.381 1.436 RESID 147 (G): C 173.415 173.415 174.381 -0.966 RESID 147 (G): CA 44.737 44.737 44.408 0.329 RESID 147 (G): H 8.591 8.591 7.398 1.193 RESID 148 (W): N 118.448 118.448 121.942 -3.494 RESID 148 (W): HA 4.475 4.475 4.486 -0.011 RESID 148 (W): C 178.505 178.505 177.751 0.754 RESID 148 (W): CA 60.582 60.582 60.565 0.017 RESID 148 (W): CB 29.869 29.869 29.612 0.257 RESID 148 (W): H 8.760 8.760 8.787 -0.027 RESID 149 (D): N 118.019 118.019 118.069 -0.050 RESID 149 (D): HA 4.447 4.447 4.447 0.000 RESID 149 (D): C 179.704 179.704 178.411 1.293 RESID 149 (D): CA 57.923 57.923 57.553 0.370 RESID 149 (D): CB 40.560 40.560 40.950 -0.390 RESID 149 (D): H 8.884 8.884 8.104 0.780 RESID 150 (T): N 117.895 117.895 115.420 2.475 RESID 150 (T): HA 4.013 4.013 4.050 -0.037 RESID 150 (T): C 174.999 174.999 176.415 -1.416 RESID 150 (T): CA 66.716 66.716 66.978 -0.262 RESID 150 (T): CB 68.405 68.405 68.772 -0.367 RESID 150 (T): H 7.629 7.629 8.279 -0.650 RESID 151 (F): N 122.344 122.344 122.140 0.204 RESID 151 (F): HA 3.122 3.122 4.178 -1.056 RESID 151 (F): C 176.998 176.998 177.231 -0.233 RESID 151 (F): CA 62.525 62.525 61.989 0.536 RESID 151 (F): CB 38.307 38.307 39.079 -0.772 RESID 151 (F): H 6.603 6.603 7.697 -1.094 RESID 152 (V): N 118.294 118.294 117.635 0.659 RESID 152 (V): HA 3.101 3.101 3.828 -0.727 RESID 152 (V): C 178.490 178.490 177.394 1.096 RESID 152 (V): CA 67.028 67.028 65.244 1.784 RESID 152 (V): CB 31.872 31.872 31.411 0.461 RESID 152 (V): H 8.111 8.111 7.480 0.631 RESID 153 (E): N 121.030 121.030 120.473 0.557 RESID 153 (E): HA 3.919 3.919 4.089 -0.170 RESID 153 (E): C 178.373 178.373 177.833 0.540 RESID 153 (E): CA 59.578 59.578 58.752 0.827 RESID 153 (E): CB 29.661 29.661 29.172 0.489 RESID 153 (E): H 7.620 7.620 8.055 -0.435 RESID 154 (L): N 116.604 116.604 117.478 -0.874 RESID 154 (L): HA 4.047 4.047 4.060 -0.013 RESID 154 (L): C 178.629 178.629 177.834 0.795 RESID 154 (L): CA 56.711 56.711 56.434 0.277 RESID 154 (L): CB 44.812 44.812 42.688 2.123 RESID 154 (L): H 7.638 7.638 6.985 0.653 RESID 155 (Y): N 114.594 114.594 116.676 -2.082 RESID 155 (Y): HA 4.191 4.191 4.546 -0.355 RESID 155 (Y): C 176.318 176.318 175.591 0.727 RESID 155 (Y): CA 59.639 59.639 56.876 2.763 RESID 155 (Y): CB 39.265 39.265 38.117 1.149 RESID 155 (Y): H 8.410 8.410 8.185 0.225 RESID 156 (G): N 109.181 109.181 107.883 1.298 RESID 156 (G): C 173.651 173.651 173.991 -0.340 RESID 156 (G): CA 45.568 45.568 44.524 1.044 RESID 156 (G): H 8.291 8.291 7.482 0.809 RESID 157 (N): N 118.723 118.723 120.821 -2.098 RESID 157 (N): HA 4.643 4.643 4.414 0.229 RESID 157 (N): C 175.375 175.375 176.656 -1.281 RESID 157 (N): CA 53.565 53.565 54.211 -0.646 RESID 157 (N): CB 38.873 38.873 39.468 -0.595 RESID 157 (N): H 8.696 8.696 8.674 0.022 RESID 158 (N): N 119.472 119.472 124.423 -4.951 RESID 158 (N): HA 4.646 4.646 4.663 -0.017 RESID 158 (N): C 178.083 178.083 175.828 2.255 RESID 158 (N): CA 53.748 53.748 53.226 0.522 RESID 158 (N): CB 39.095 39.095 37.611 1.484 RESID 158 (N): H 8.624 8.624 8.831 -0.207 RESID 159 (A): N 123.431 123.431 123.341 0.090 RESID 159 (A): HA 4.169 4.169 3.975 0.194 RESID 159 (A): C 175.014 175.014 178.967 -3.953 RESID 159 (A): CA 53.813 53.813 55.157 -1.344 RESID 159 (A): CB 19.155 19.155 18.260 0.895 RESID 159 (A): H 8.122 8.122 8.139 -0.017 RESID 160 (A): N 121.756 121.756 119.416 2.340 RESID 160 (A): HA 4.244 4.244 4.066 0.177 RESID 160 (A): C 177.689 177.689 179.052 -1.363 RESID 160 (A): CA 53.292 53.292 54.629 -1.337 RESID 160 (A): CB 18.921 18.921 18.145 0.776 RESID 160 (A): H 8.267 8.267 8.063 0.204 RESID 161 (A): N 122.470 122.470 121.796 0.674 RESID 161 (A): HA 4.182 4.182 3.920 0.262 RESID 161 (A): C 178.467 178.467 179.823 -1.356 RESID 161 (A): CA 53.662 53.662 55.149 -1.487 RESID 161 (A): CB 19.216 19.216 18.317 0.899 RESID 161 (A): H 8.016 8.016 8.145 -0.129 RESID 162 (E): N 118.796 118.796 117.140 1.656 RESID 162 (E): HA 4.175 4.175 3.953 0.222 RESID 162 (E): C 177.015 177.015 178.989 -1.974 RESID 162 (E): CA 57.700 57.700 58.974 -1.274 RESID 162 (E): CB 29.955 29.955 29.062 0.893 RESID 162 (E): H 8.317 8.317 8.535 -0.218 RESID 163 (S): N 115.527 115.527 116.055 -0.528 RESID 163 (S): HA 4.379 4.379 4.232 0.147 RESID 163 (S): C 174.861 174.861 176.661 -1.800 RESID 163 (S): CA 59.413 59.413 61.211 -1.798 RESID 163 (S): CB 63.569 63.569 63.022 0.547 RESID 163 (S): H 8.153 8.153 7.722 0.431 RESID 164 (R): N 122.191 122.191 120.616 1.575 RESID 164 (R): HA 4.324 4.324 4.129 0.195 RESID 164 (R): CA 56.755 56.755 57.889 -1.134 RESID 164 (R): CB 30.636 30.636 29.864 0.772 RESID 164 (R): H 8.052 8.052 8.171 -0.119 RESID 165 (K): N 121.375 121.375 120.602 0.773 RESID 165 (K): HA 4.254 4.254 3.969 0.285 RESID 165 (K): CA 57.334 57.334 59.529 -2.195 RESID 165 (K): CB 32.996 32.996 32.038 0.957 RESID 165 (K): H 8.153 8.153 8.140 0.013 RESID 166 (G): N 109.574 109.574 105.325 4.249 RESID 166 (G): C 176.210 176.210 176.368 -0.158 RESID 166 (G): CA 45.768 45.768 46.740 -0.972 RESID 166 (G): H 8.467 8.467 7.972 0.495 RESID 167 (Q): N 119.816 119.816 119.381 0.435 RESID 167 (Q): HA 4.315 4.315 4.242 0.073 RESID 167 (Q): CA 56.242 56.242 57.667 -1.425 RESID 167 (Q): CB 29.532 29.532 28.270 1.262 RESID 167 (Q): H 8.156 8.156 7.590 0.566 RESID 168 (E): N 121.814 121.814 120.954 0.860 RESID 168 (E): HA 4.221 4.221 4.076 0.145 RESID 168 (E): CA 57.379 57.379 57.833 -0.454 RESID 168 (E): CB 30.090 30.090 29.576 0.514 RESID 168 (E): H 8.551 8.551 8.419 0.132 RESID 169 (R): N 121.365 121.365 119.416 1.949 RESID 169 (R): HA 4.424 4.424 4.030 0.394 RESID 169 (R): CA 56.261 56.261 58.843 -2.582 RESID 169 (R): CB 30.948 30.948 29.652 1.296 RESID 169 (R): H 8.300 8.300 7.327 0.973 RESID 170 (L): N 123.133 123.133 118.237 4.896 RESID 170 (L): HA 4.305 4.305 3.977 0.328 RESID 170 (L): CA 55.390 55.390 57.376 -1.986 RESID 170 (L): CB 42.448 42.448 41.835 0.613 RESID 170 (L): H 8.194 8.194 7.425 0.769 N HA C CA CB H RESID 4 (S): 1.012 0.297 0.828 -1.651 0.987 0.211 RESID 5 (N): 3.779 0.132 -0.462 1.134 0.942 1.245 RESID 6 (R): -0.867 -0.097 -0.684 0.783 ----- 0.327 RESID 7 (E): -1.287 -0.080 0.368 -0.119 0.470 0.329 RESID 8 (L): 1.010 -0.100 -0.973 0.844 1.044 0.526 RESID 9 (V): -1.821 -0.139 2.028 1.142 1.085 0.196 RESID 10 (V): -2.965 -0.228 1.213 -0.455 0.198 0.019 RESID 11 (D): 2.491 -0.117 -0.982 1.760 2.445 -0.204 RESID 12 (F): 0.603 -0.445 1.078 2.630 0.634 0.653 RESID 13 (L): -3.712 0.282 1.078 -0.331 0.334 0.560 RESID 14 (S): 0.181 0.101 0.784 1.463 -0.372 0.518 RESID 15 (Y): 2.716 0.261 1.228 -0.925 -0.099 0.752 RESID 16 (K): 1.562 0.047 1.101 -0.305 -1.943 0.618 RESID 17 (L): -1.792 0.082 -1.722 0.850 -0.040 0.521 RESID 18 (S): 4.569 0.457 2.566 1.085 -0.241 0.453 RESID 19 (Q): 3.991 -0.069 0.254 0.726 0.389 0.082 RESID 20 (K): -1.085 -0.038 -1.949 -1.882 -0.471 -0.165 RESID 21 (G): -0.751 ----- -0.318 0.366 ----- -0.308 RESID 22 (Y): 0.077 0.304 0.325 -1.620 -0.208 -0.515 RESID 23 (S): 0.635 0.154 -0.104 0.337 0.367 -0.134 RESID 24 (W): -0.623 -0.369 -0.389 0.199 1.003 -0.136 RESID 25 (S): -3.322 0.038 -1.059 -1.132 0.224 -0.253 RESID 26 (Q): -0.151 -0.037 -0.422 -0.724 0.309 -0.419 RESID 27 (F): 0.898 -0.018 -0.081 -0.768 0.001 -0.200 RESID 28 (S): -1.068 -0.133 0.355 -0.824 -0.143 -0.127 RESID 29 (D): 1.830 -0.137 -1.203 -0.106 -0.678 -0.178 RESID 30 (V): -0.200 0.320 -0.869 -4.023 1.724 0.392 RESID 31 (E): 6.250 -0.466 -1.709 -0.956 1.412 0.074 RESID 32 (E): 2.766 0.108 -1.148 -2.113 0.707 0.281 RESID 33 (N): 4.822 -0.121 -0.105 -1.020 -1.261 0.770 RESID 34 (R): 0.674 -0.296 1.368 1.283 -0.889 0.839 RESID 35 (T): -1.688 -0.402 0.307 1.040 0.852 -0.401 RESID 36 (E): -4.637 -0.124 -0.910 -0.506 0.096 -1.023 RESID 37 (A): 1.546 0.020 ----- 0.201 -0.139 0.697 RESID 38 (P): ----- -0.005 0.547 0.928 -0.139 ----- RESID 39 (E): 4.628 0.166 1.166 0.267 1.164 0.083 RESID 40 (G): 3.095 ----- 0.482 0.969 ----- 0.973 RESID 41 (T): -3.503 0.133 -0.020 -1.885 1.171 0.105 RESID 42 (E): 3.763 -0.055 -0.536 -0.247 -0.361 0.043 RESID 43 (S): -0.467 0.399 -0.430 -1.863 1.411 -0.204 RESID 44 (E): -0.911 0.024 0.065 -0.188 0.260 -0.095 RESID 45 (A): -0.353 -0.049 0.767 0.517 0.216 0.656 RESID 46 (V): -0.730 -0.097 -1.320 -0.472 0.159 0.005 RESID 47 (K): -0.198 -0.058 0.070 0.220 0.876 -1.177 RESID 48 (Q): -2.155 -0.399 -0.364 0.830 -0.254 0.565 RESID 49 (A): -1.160 -0.053 0.098 0.562 -0.361 -0.064 RESID 50 (L): 0.462 0.115 0.339 0.638 0.975 -0.204 RESID 51 (R): 1.013 -0.498 0.444 1.941 1.283 0.156 RESID 52 (E): -3.906 -0.046 1.505 0.434 0.449 0.421 RESID 53 (A): 1.753 0.242 1.067 0.376 0.590 0.193 RESID 54 (G): 1.177 ----- 0.546 0.122 ----- 0.456 RESID 55 (D): 1.674 0.028 0.834 0.005 -1.107 0.665 RESID 56 (E): 3.476 -0.001 -0.594 0.995 0.027 0.386 RESID 57 (F): 1.375 -0.439 0.097 3.447 1.014 0.858 RESID 58 (E): -1.593 0.372 -1.076 0.131 0.918 0.151 RESID 59 (L): 2.869 0.037 0.173 0.516 2.136 0.319 RESID 60 (R): -2.769 -0.174 ----- -0.255 0.422 -0.127 RESID 64 (A): 0.481 0.079 ----- -0.478 0.619 0.455 RESID 65 (F): -3.751 ----- -0.619 ----- 0.527 -0.884 RESID 66 (S): 0.673 0.907 -0.615 -0.195 0.751 0.375 RESID 67 (D): 1.968 0.139 -0.785 -0.368 -0.461 0.578 RESID 68 (L): 1.142 -0.002 0.808 1.256 1.905 0.502 RESID 69 (T): -2.110 -0.015 1.301 0.065 0.477 1.221 RESID 70 (S): 1.225 0.293 2.787 0.277 -0.187 -0.029 RESID 71 (Q): 0.155 0.096 -1.026 0.334 ----- 0.759 RESID 72 (L): -2.193 0.168 ----- -1.177 0.985 -0.823 RESID 73 (H): 6.033 0.136 0.088 -0.086 -0.052 0.072 RESID 74 (I): -1.171 -0.061 -0.284 -0.379 1.657 0.713 RESID 75 (T): -8.363 0.079 ----- 0.092 0.435 -0.992 RESID 76 (P): ----- 0.118 ----- 3.637 -0.592 ----- RESID 77 (G): ----- ----- -0.730 -1.488 ----- ----- RESID 78 (T): -5.601 0.703 0.063 -1.866 2.068 -0.397 RESID 79 (A): 0.090 -0.168 -0.298 2.686 2.476 -0.331 RESID 80 (Y): 1.356 -1.441 -1.022 1.708 0.023 0.710 RESID 81 (Q): -0.763 0.163 1.490 1.247 -0.386 0.812 RESID 82 (S): -1.510 0.090 -1.627 1.250 -0.109 0.514 RESID 83 (F): 0.723 -0.375 -0.823 3.607 0.476 -0.317 RESID 84 (E): -2.466 -0.142 -0.629 -0.633 1.027 0.582 RESID 85 (Q): -0.608 -0.081 0.714 0.454 0.227 0.127 RESID 86 (V): -0.327 -0.533 -0.032 1.540 0.898 0.748 RESID 87 (V): -3.254 -0.419 -0.648 1.448 0.244 -0.109 RESID 88 (N): -1.692 -0.344 1.234 -1.780 -1.179 -0.163 RESID 89 (E): -1.816 0.111 -1.412 -0.257 1.261 -0.353 RESID 90 (L): 5.002 -0.368 -1.874 0.738 0.202 -0.056 RESID 91 (F): -6.168 0.886 1.077 -1.404 -1.131 -0.309 RESID 92 (R): 3.911 0.002 0.931 2.470 0.363 0.399 RESID 93 (D): -5.892 0.103 1.174 -1.534 -0.669 0.966 RESID 94 (G): 0.808 ----- -3.154 0.420 ----- -0.059 RESID 95 (V): -4.452 0.065 -0.697 -0.645 5.102 0.158 RESID 96 (N): -7.375 -0.701 -1.435 0.952 -0.553 -1.319 RESID 97 (W): -1.476 -0.638 0.406 0.803 2.200 -0.454 RESID 98 (G): 0.747 ----- 0.885 1.306 ----- -0.156 RESID 99 (R): -1.217 -0.211 -0.625 1.645 1.942 0.630 RESID 100 (I): 1.676 -0.046 0.284 3.162 -0.321 0.652 RESID 101 (V): 1.960 -0.105 1.433 2.577 0.426 1.249 RESID 102 (A): -0.491 -0.557 -1.087 0.324 1.707 0.441 RESID 103 (F): -0.983 -0.365 -0.455 -0.777 -0.147 0.176 RESID 104 (F): 3.808 -1.036 0.664 5.222 -0.580 -0.365 RESID 105 (S): -3.846 0.492 1.274 1.187 0.587 1.451 RESID 106 (F): 3.068 0.219 -2.372 0.922 1.230 1.083 RESID 107 (G): 0.256 ----- 0.273 1.650 ----- -0.182 RESID 108 (G): -2.543 ----- -1.233 1.481 ----- 1.152 RESID 109 (A): 0.160 0.067 1.647 0.543 0.075 -0.135 RESID 110 (L): -1.174 -0.222 1.053 -0.087 1.712 0.094 RESID 111 (C): 0.431 -0.140 -1.089 0.665 -0.783 0.395 RESID 112 (V): -1.462 -0.035 -0.660 0.887 0.432 0.597 RESID 113 (E): 0.331 0.051 -0.763 0.841 1.197 -0.593 RESID 114 (S): -0.696 -0.468 -0.694 1.880 -1.577 -0.067 RESID 115 (V): -0.159 -0.549 -1.782 1.539 0.007 -0.136 RESID 116 (D): -1.540 0.135 0.703 0.624 0.622 -0.526 RESID 117 (K): -2.307 0.141 -0.239 -0.412 0.449 0.150 RESID 118 (E): -1.596 0.066 0.216 0.625 -0.506 -0.276 RESID 119 (M): 3.581 0.157 0.616 -0.254 0.437 0.699 RESID 120 (Q): -0.034 -0.307 -0.275 1.337 0.750 0.489 RESID 121 (V): 3.675 0.222 0.444 -0.622 0.094 0.545 RESID 122 (L): -3.694 -0.353 -1.033 -0.901 1.884 -0.234 RESID 123 (V): 0.354 -0.324 -1.432 1.144 0.439 0.003 RESID 124 (S): -2.465 -0.169 0.554 0.138 -0.170 0.734 RESID 125 (R): -0.054 -0.581 -3.941 -1.069 -1.186 -0.777 RESID 126 (I): -1.750 -1.095 0.022 -0.776 0.394 -0.736 RESID 127 (A): -2.354 -0.273 -0.189 -0.318 0.711 -0.561 RESID 128 (A): -2.538 0.121 1.359 0.221 -0.316 -0.662 RESID 129 (W): 2.975 0.639 2.321 -3.415 -0.548 0.648 RESID 130 (M): -0.327 -0.144 -1.228 0.815 3.298 0.003 RESID 131 (A): 0.569 -0.148 -0.871 0.913 -0.562 0.199 RESID 132 (T): -1.834 0.069 -0.441 -0.182 0.616 0.447 RESID 133 (Y): 0.936 -0.252 0.616 2.432 1.440 -0.494 RESID 134 (L): -1.293 0.163 -0.916 1.071 0.776 -0.232 RESID 135 (N): -2.211 -0.263 -0.734 0.154 0.825 -0.107 RESID 136 (D): -2.133 -0.157 -0.447 -0.258 -0.520 0.078 RESID 137 (H): -3.807 0.052 -1.288 -2.345 -0.569 -0.166 RESID 138 (L): -2.861 0.209 -1.514 -0.145 1.236 -0.582 RESID 139 (E): 1.752 0.490 ----- -1.107 -0.520 -0.209 RESID 140 (P): ----- -0.001 0.727 1.056 -0.340 ----- RESID 141 (W): -2.307 -0.371 0.887 2.102 -0.176 -0.377 RESID 142 (I): 4.087 -0.395 0.442 0.975 1.070 -0.158 RESID 143 (Q): -0.864 0.025 0.498 0.379 0.485 0.784 RESID 144 (E): -0.129 0.037 -0.578 -0.624 1.055 -0.289 RESID 145 (N): 2.297 -0.400 -1.114 0.592 -1.322 -0.721 RESID 146 (G): -2.686 ----- 2.087 0.602 ----- -0.453 RESID 147 (G): 1.436 ----- -0.966 0.329 ----- 1.193 RESID 148 (W): -3.494 -0.011 0.754 0.017 0.257 -0.027 RESID 149 (D): -0.050 0.000 1.293 0.370 -0.390 0.780 RESID 150 (T): 2.475 -0.037 -1.416 -0.262 -0.367 -0.650 RESID 151 (F): 0.204 -1.056 -0.233 0.536 -0.772 -1.094 RESID 152 (V): 0.659 -0.727 1.096 1.784 0.461 0.631 RESID 153 (E): 0.557 -0.170 0.540 0.827 0.489 -0.435 RESID 154 (L): -0.874 -0.013 0.795 0.277 2.123 0.653 RESID 155 (Y): -2.082 -0.355 0.727 2.763 1.149 0.225 RESID 156 (G): 1.298 ----- -0.340 1.044 ----- 0.809 RESID 157 (N): -2.098 0.229 -1.281 -0.646 -0.595 0.022 RESID 158 (N): -4.951 -0.017 2.255 0.522 1.484 -0.207 RESID 159 (A): 0.090 0.194 -3.953 -1.344 0.895 -0.017 RESID 160 (A): 2.340 0.177 -1.363 -1.337 0.776 0.204 RESID 161 (A): 0.674 0.262 -1.356 -1.487 0.899 -0.129 RESID 162 (E): 1.656 0.222 -1.974 -1.274 0.893 -0.218 RESID 163 (S): -0.528 0.147 -1.800 -1.798 0.547 0.431 RESID 164 (R): 1.575 0.195 ----- -1.134 0.772 -0.119 RESID 165 (K): 0.773 0.285 ----- -2.195 0.957 0.013 RESID 166 (G): 4.249 ----- -0.158 -0.972 ----- 0.495 RESID 167 (Q): 0.435 0.073 ----- -1.425 1.262 0.566 RESID 168 (E): 0.860 0.145 ----- -0.454 0.514 0.132 RESID 169 (R): 1.949 0.394 ----- -2.582 1.296 0.973 RESID 170 (L): 4.896 0.328 ----- -1.986 0.613 0.769 DATA CS_STAT_INFO N RMS: 2.573 ppm Count: 160 Average Difference: 0.132 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 176 Average Difference: 0.001 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 152 Average Difference: 0.122 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 164 Average Difference: -0.205 +/- 1.358 ppm DATA CS_STAT_INFO CB RMS: 1.056 ppm Count: 151 Average Difference: -0.456 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 160 Average Difference: -0.136 +/- 0.536 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.557 -0.182 RESID 3 (Q): C 176.529 176.529 177.047 -0.518 RESID 3 (Q): CA 56.755 56.755 56.300 0.455 RESID 3 (Q): CB 29.317 29.317 28.854 0.463 RESID 4 (S): N 116.817 116.817 115.767 1.050 RESID 4 (S): HA 4.446 4.446 4.507 -0.061 RESID 4 (S): C 176.098 176.098 175.067 1.031 RESID 4 (S): CA 59.147 59.147 59.083 0.064 RESID 4 (S): CB 63.459 63.459 63.041 0.418 RESID 4 (S): H 8.641 8.641 7.735 0.906 RESID 5 (N): N 122.817 122.817 119.053 3.764 RESID 5 (N): HA 4.036 4.036 3.958 0.078 RESID 5 (N): C 176.367 176.367 177.148 -0.781 RESID 5 (N): CA 56.222 56.222 55.029 1.193 RESID 5 (N): CB 38.469 38.469 37.353 1.116 RESID 5 (N): H 8.589 8.589 7.806 0.783 RESID 6 (R): N 120.088 120.088 121.367 -1.279 RESID 6 (R): HA 3.920 3.920 3.929 -0.009 RESID 6 (R): C 177.286 177.286 177.821 -0.535 RESID 6 (R): CA 59.911 59.911 59.247 0.664 RESID 6 (R): H 8.230 8.230 8.362 -0.132 RESID 7 (E): N 117.907 117.907 119.599 -1.692 RESID 7 (E): HA 3.882 3.882 3.860 0.022 RESID 7 (E): C 179.300 179.300 178.998 0.302 RESID 7 (E): CA 59.466 59.466 59.311 0.155 RESID 7 (E): CB 29.693 29.693 28.983 0.710 RESID 7 (E): H 7.975 7.975 7.613 0.362 RESID 8 (L): N 119.766 119.766 119.065 0.701 RESID 8 (L): HA 3.856 3.856 3.844 0.012 RESID 8 (L): C 178.375 178.375 179.394 -1.019 RESID 8 (L): CA 58.251 58.251 57.893 0.358 RESID 8 (L): CB 42.104 42.104 40.762 1.342 RESID 8 (L): H 7.749 7.749 7.270 0.479 RESID 9 (V): N 117.742 117.742 118.233 -0.491 RESID 9 (V): HA 3.665 3.665 3.678 -0.013 RESID 9 (V): C 179.838 179.838 177.998 1.840 RESID 9 (V): CA 67.818 67.818 66.768 1.050 RESID 9 (V): CB 32.498 32.498 31.825 0.673 RESID 9 (V): H 7.716 7.716 7.283 0.433 RESID 10 (V): N 117.760 117.760 120.377 -2.617 RESID 10 (V): HA 2.815 2.815 3.100 -0.285 RESID 10 (V): C 178.668 178.668 177.803 0.865 RESID 10 (V): CA 67.110 67.110 67.025 0.085 RESID 10 (V): CB 31.467 31.467 30.901 0.567 RESID 10 (V): H 8.426 8.426 8.514 -0.088 RESID 11 (D): N 121.135 121.135 118.992 2.143 RESID 11 (D): HA 4.064 4.064 4.208 -0.144 RESID 11 (D): C 177.488 177.488 178.403 -0.915 RESID 11 (D): CA 58.996 58.996 57.488 1.508 RESID 11 (D): CB 43.390 43.390 40.808 2.582 RESID 11 (D): H 8.192 8.192 8.517 -0.325 RESID 12 (F): N 120.222 120.222 120.361 -0.139 RESID 12 (F): HA 3.963 3.963 4.274 -0.311 RESID 12 (F): C 178.008 178.008 177.062 0.946 RESID 12 (F): CA 63.432 63.432 61.128 2.304 RESID 12 (F): CB 40.081 40.081 39.349 0.732 RESID 12 (F): H 8.246 8.246 7.548 0.698 RESID 13 (L): N 116.847 116.847 120.786 -3.939 RESID 13 (L): HA 3.977 3.977 3.739 0.238 RESID 13 (L): C 179.511 179.511 178.844 0.667 RESID 13 (L): CA 58.421 58.421 58.906 -0.485 RESID 13 (L): CB 41.726 41.726 41.492 0.234 RESID 13 (L): H 8.918 8.918 8.362 0.556 RESID 14 (S): N 114.271 114.271 114.556 -0.285 RESID 14 (S): HA 4.272 4.272 4.205 0.067 RESID 14 (S): C 177.166 177.166 176.467 0.699 RESID 14 (S): CA 62.926 62.926 62.413 0.513 RESID 14 (S): CB 62.677 62.677 63.009 -0.332 RESID 14 (S): H 8.559 8.559 8.630 -0.071 RESID 15 (Y): N 125.292 125.292 122.022 3.270 RESID 15 (Y): HA 4.389 4.389 4.159 0.230 RESID 15 (Y): C 178.269 178.269 176.781 1.488 RESID 15 (Y): CA 60.215 60.215 60.879 -0.664 RESID 15 (Y): CB 38.151 38.151 38.474 -0.323 RESID 15 (Y): H 8.305 8.305 7.499 0.806 RESID 16 (K): N 120.173 120.173 117.677 2.496 RESID 16 (K): HA 3.804 3.804 3.834 -0.031 RESID 16 (K): C 180.415 180.415 178.518 1.897 RESID 16 (K): CA 57.438 57.438 57.696 -0.258 RESID 16 (K): CB 30.037 30.037 31.682 -1.645 RESID 16 (K): H 8.264 8.264 7.835 0.429 RESID 17 (L): N 118.800 118.800 119.253 -0.453 RESID 17 (L): HA 4.058 4.058 4.342 -0.284 RESID 17 (L): C 177.105 177.105 178.921 -1.816 RESID 17 (L): CA 58.793 58.793 56.072 2.721 RESID 17 (L): CB 41.425 41.425 41.039 0.386 RESID 17 (L): H 8.693 8.693 8.131 0.562 RESID 18 (S): N 117.762 117.762 114.500 3.262 RESID 18 (S): HA 4.706 4.706 4.269 0.437 RESID 18 (S): C 178.503 178.503 175.558 2.945 RESID 18 (S): CA 61.704 61.704 60.834 0.870 RESID 18 (S): CB 62.859 62.859 62.961 -0.101 RESID 18 (S): H 8.437 8.437 7.481 0.956 RESID 19 (Q): N 122.817 122.817 116.593 6.224 RESID 19 (Q): HA 4.018 4.018 4.128 -0.110 RESID 19 (Q): C 177.172 177.172 176.499 0.673 RESID 19 (Q): CA 58.499 58.499 57.599 0.900 RESID 19 (Q): CB 28.990 28.990 28.427 0.563 RESID 19 (Q): H 7.652 7.652 7.678 -0.026 RESID 20 (K): N 116.692 116.692 117.705 -1.013 RESID 20 (K): HA 4.425 4.425 4.441 -0.016 RESID 20 (K): C 175.539 175.539 177.257 -1.718 RESID 20 (K): CA 54.153 54.153 55.681 -1.528 RESID 20 (K): CB 32.916 32.916 33.640 -0.724 RESID 20 (K): H 7.266 7.266 7.694 -0.428 RESID 21 (G): N 105.457 105.457 106.967 -1.510 RESID 21 (G): C 174.021 174.021 173.702 0.319 RESID 21 (G): CA 45.456 45.456 45.064 0.392 RESID 21 (G): H 7.589 7.589 8.022 -0.433 RESID 22 (Y): N 119.668 119.668 119.039 0.629 RESID 22 (Y): HA 5.116 5.116 4.835 0.281 RESID 22 (Y): C 175.042 175.042 174.178 0.864 RESID 22 (Y): CA 55.437 55.437 57.022 -1.585 RESID 22 (Y): CB 41.219 41.219 42.951 -1.732 RESID 22 (Y): H 7.842 7.842 8.302 -0.460 RESID 23 (S): N 115.031 115.031 114.226 0.805 RESID 23 (S): HA 4.941 4.941 4.839 0.102 RESID 23 (S): C 174.557 174.557 174.591 -0.034 RESID 23 (S): CA 56.706 56.706 55.158 1.548 RESID 23 (S): CB 65.093 65.093 65.212 -0.119 RESID 23 (S): H 8.634 8.634 8.256 0.378 RESID 24 (W): N 127.808 127.808 127.295 0.513 RESID 24 (W): HA 4.297 4.297 4.548 -0.251 RESID 24 (W): C 176.997 176.997 177.335 -0.338 RESID 24 (W): CA 60.593 60.593 60.370 0.223 RESID 24 (W): CB 30.889 30.889 29.825 1.064 RESID 24 (W): H 9.091 9.091 8.938 0.153 RESID 25 (S): N 111.115 111.115 115.392 -4.277 RESID 25 (S): HA 4.079 4.079 2.862 1.217 RESID 25 (S): C 175.305 175.305 176.475 -1.170 RESID 25 (S): CA 60.439 60.439 59.968 0.471 RESID 25 (S): CB 62.973 62.973 62.064 0.909 RESID 25 (S): H 8.301 8.301 8.004 0.297 RESID 26 (Q): N 119.253 119.253 119.596 -0.343 RESID 26 (Q): HA 3.857 3.857 3.826 0.031 RESID 26 (Q): C 176.318 176.318 176.038 0.280 RESID 26 (Q): CA 57.258 57.258 57.616 -0.358 RESID 26 (Q): CB 28.738 28.738 28.019 0.719 RESID 26 (Q): H 7.478 7.478 8.314 -0.836 RESID 27 (F): N 115.735 115.735 113.802 1.933 RESID 27 (F): HA 4.603 4.603 4.655 -0.052 RESID 27 (F): C 174.852 174.852 174.289 0.563 RESID 27 (F): CA 56.468 56.468 56.075 0.393 RESID 27 (F): CB 40.305 40.305 39.157 1.148 RESID 27 (F): H 7.221 7.221 7.376 -0.155 RESID 28 (S): N 113.528 113.528 115.289 -1.761 RESID 28 (S): HA 4.088 4.088 4.419 -0.331 RESID 28 (S): C 173.632 173.632 173.715 -0.083 RESID 28 (S): CA 57.445 57.445 56.606 0.839 RESID 28 (S): CB 63.955 63.955 64.769 -0.814 RESID 28 (S): H 7.161 7.161 7.198 -0.037 RESID 29 (D): N 122.859 122.859 119.301 3.558 RESID 29 (D): HA 4.590 4.590 4.448 0.142 RESID 29 (D): C 176.298 176.298 176.379 -0.081 RESID 29 (D): CA 54.109 54.109 55.050 -0.941 RESID 29 (D): CB 41.254 41.254 41.730 -0.476 RESID 29 (D): H 8.356 8.356 8.573 -0.217 RESID 30 (V): N 119.305 119.305 120.463 -1.158 RESID 30 (V): HA 4.093 4.093 3.864 0.229 RESID 30 (V): C 176.189 176.189 176.525 -0.336 RESID 30 (V): CA 62.422 62.422 65.534 -3.112 RESID 30 (V): CB 33.194 33.194 31.176 2.018 RESID 30 (V): H 7.967 7.967 8.088 -0.121 RESID 31 (E): N 124.780 124.780 117.701 7.079 RESID 31 (E): HA 4.295 4.295 4.444 -0.149 RESID 31 (E): C 176.499 176.499 178.568 -2.069 RESID 31 (E): CA 56.578 56.578 57.038 -0.460 RESID 31 (E): CB 30.343 30.343 29.468 0.875 RESID 31 (E): H 8.548 8.548 8.452 0.096 RESID 32 (E): N 122.420 122.420 121.642 0.778 RESID 32 (E): HA 4.233 4.233 4.075 0.158 RESID 32 (E): C 176.164 176.164 177.439 -1.275 RESID 32 (E): CA 56.665 56.665 59.048 -2.383 RESID 32 (E): CB 30.498 30.498 29.363 1.135 RESID 32 (E): H 8.457 8.457 8.597 -0.140 RESID 33 (N): N 119.783 119.783 114.854 4.929 RESID 33 (N): HA 4.689 4.689 4.757 -0.068 RESID 33 (N): C 174.996 174.996 174.123 0.873 RESID 33 (N): CA 53.396 53.396 53.709 -0.312 RESID 33 (N): CB 38.999 38.999 39.471 -0.472 RESID 33 (N): H 8.529 8.529 7.871 0.658 RESID 34 (R): N 122.217 122.217 118.948 3.269 RESID 34 (R): HA 4.425 4.425 4.596 -0.171 RESID 34 (R): C 176.461 176.461 174.871 1.590 RESID 34 (R): CA 56.149 56.149 55.268 0.881 RESID 34 (R): CB 30.959 30.959 32.614 -1.655 RESID 34 (R): H 8.365 8.365 7.366 0.999 RESID 35 (T): N 115.986 115.986 114.751 1.235 RESID 35 (T): HA 4.328 4.328 4.658 -0.330 RESID 35 (T): C 174.409 174.409 173.687 0.722 RESID 35 (T): CA 62.108 62.108 61.427 0.681 RESID 35 (T): CB 69.854 69.854 68.738 1.116 RESID 35 (T): H 8.300 8.300 8.419 -0.119 RESID 36 (E): N 123.177 123.177 126.497 -3.320 RESID 36 (E): HA 4.311 4.311 4.442 -0.131 RESID 36 (E): C 175.637 175.637 175.909 -0.272 RESID 36 (E): CA 56.354 56.354 56.202 0.152 RESID 36 (E): CB 30.431 30.431 30.292 0.139 RESID 36 (E): H 8.423 8.423 8.909 -0.486 RESID 37 (A): N 126.240 126.240 125.098 1.142 RESID 37 (A): HA 4.611 4.611 4.436 0.175 RESID 37 (A): CA 50.603 50.603 51.155 -0.552 RESID 37 (A): CB 18.656 18.656 18.223 0.433 RESID 37 (A): H 8.321 8.321 8.119 0.202 RESID 38 (P): HA 4.427 4.427 4.405 0.022 RESID 38 (P): C 177.061 177.061 176.557 0.504 RESID 38 (P): CA 63.229 63.229 62.629 0.600 RESID 38 (P): CB 32.216 32.216 32.416 -0.200 RESID 39 (E): N 121.250 121.250 115.715 5.535 RESID 39 (E): HA 4.298 4.298 4.182 0.116 RESID 39 (E): C 177.118 177.118 175.905 1.213 RESID 39 (E): CA 56.993 56.993 56.893 0.100 RESID 39 (E): CB 30.524 30.524 29.734 0.790 RESID 39 (E): H 8.648 8.648 8.568 0.080 RESID 40 (G): N 110.347 110.347 107.235 3.112 RESID 40 (G): C 174.654 174.654 173.649 1.005 RESID 40 (G): CA 45.645 45.645 44.581 1.064 RESID 40 (G): H 8.533 8.533 7.715 0.818 RESID 41 (T): N 113.025 113.025 116.488 -3.463 RESID 41 (T): HA 4.388 4.388 4.176 0.212 RESID 41 (T): C 175.573 175.573 175.490 0.083 RESID 41 (T): CA 62.426 62.426 64.750 -2.324 RESID 41 (T): CB 70.005 70.005 69.011 0.994 RESID 41 (T): H 8.229 8.229 8.045 0.184 RESID 42 (E): N 123.335 123.335 119.234 4.101 RESID 42 (E): HA 4.335 4.335 4.407 -0.072 RESID 42 (E): C 177.283 177.283 178.272 -0.989 RESID 42 (E): CA 57.760 57.760 57.991 -0.231 RESID 42 (E): CB 29.844 29.844 30.478 -0.634 RESID 42 (E): H 8.887 8.887 8.659 0.228 RESID 43 (S): N 115.443 115.443 116.041 -0.598 RESID 43 (S): HA 4.417 4.417 3.986 0.431 RESID 43 (S): C 175.798 175.798 176.287 -0.489 RESID 43 (S): CA 59.056 59.056 61.114 -2.058 RESID 43 (S): CB 63.783 63.783 62.446 1.337 RESID 43 (S): H 8.468 8.468 8.155 0.313 RESID 44 (E): N 123.106 123.106 124.481 -1.375 RESID 44 (E): HA 3.992 3.992 3.996 -0.004 RESID 44 (E): C 177.925 177.925 177.810 0.115 RESID 44 (E): CA 59.108 59.108 59.272 -0.164 RESID 44 (E): CB 29.565 29.565 29.267 0.298 RESID 44 (E): H 8.282 8.282 8.308 -0.026 RESID 45 (A): N 120.850 120.850 121.128 -0.278 RESID 45 (A): HA 4.147 4.147 4.183 -0.036 RESID 45 (A): C 180.635 180.635 179.829 0.806 RESID 45 (A): CA 55.241 55.241 54.814 0.427 RESID 45 (A): CB 18.716 18.716 18.455 0.261 RESID 45 (A): H 8.233 8.233 7.608 0.625 RESID 46 (V): N 118.913 118.913 120.278 -1.365 RESID 46 (V): HA 3.503 3.503 3.629 -0.126 RESID 46 (V): C 176.771 176.771 177.860 -1.089 RESID 46 (V): CA 66.229 66.229 67.055 -0.826 RESID 46 (V): CB 31.865 31.865 31.574 0.291 RESID 46 (V): H 7.548 7.548 7.516 0.032 RESID 47 (K): N 117.935 117.935 118.545 -0.610 RESID 47 (K): HA 3.737 3.737 3.765 -0.028 RESID 47 (K): C 178.951 178.951 178.995 -0.044 RESID 47 (K): CA 59.828 59.828 59.452 0.376 RESID 47 (K): CB 32.573 32.573 31.728 0.845 RESID 47 (K): H 7.456 7.456 8.635 -1.179 RESID 48 (Q): N 116.287 116.287 119.138 -2.851 RESID 48 (Q): HA 3.717 3.717 4.077 -0.360 RESID 48 (Q): C 177.590 177.590 178.615 -1.025 RESID 48 (Q): CA 59.075 59.075 58.358 0.718 RESID 48 (Q): CB 28.165 28.165 28.189 -0.023 RESID 48 (Q): H 8.179 8.179 7.651 0.528 RESID 49 (A): N 120.449 120.449 122.960 -2.511 RESID 49 (A): HA 4.267 4.267 4.218 0.049 RESID 49 (A): C 179.633 179.633 179.671 -0.038 RESID 49 (A): CA 55.095 55.095 54.892 0.203 RESID 49 (A): CB 18.769 18.769 18.648 0.121 RESID 49 (A): H 7.814 7.814 8.257 -0.443 RESID 50 (L): N 120.427 120.427 119.182 1.245 RESID 50 (L): HA 4.148 4.148 4.166 -0.018 RESID 50 (L): C 179.311 179.311 179.121 0.190 RESID 50 (L): CA 58.647 58.647 57.792 0.855 RESID 50 (L): CB 42.388 42.388 41.517 0.872 RESID 50 (L): H 8.484 8.484 8.563 -0.079 RESID 51 (R): N 118.902 118.902 118.388 0.514 RESID 51 (R): HA 3.819 3.819 4.519 -0.700 RESID 51 (R): C 178.533 178.533 178.555 -0.022 RESID 51 (R): CA 61.065 61.065 58.220 2.845 RESID 51 (R): CB 30.927 30.927 29.141 1.786 RESID 51 (R): H 8.254 8.254 8.254 -0.000 RESID 52 (E): N 116.705 116.705 121.451 -4.746 RESID 52 (E): HA 4.174 4.174 4.247 -0.073 RESID 52 (E): C 180.043 180.043 178.523 1.520 RESID 52 (E): CA 59.602 59.602 59.227 0.375 RESID 52 (E): CB 29.710 29.710 29.500 0.210 RESID 52 (E): H 8.004 8.004 7.712 0.292 RESID 53 (A): N 123.844 123.844 122.385 1.459 RESID 53 (A): HA 4.498 4.498 4.117 0.381 RESID 53 (A): C 181.211 181.211 179.899 1.312 RESID 53 (A): CA 55.332 55.332 54.820 0.512 RESID 53 (A): CB 19.172 19.172 18.630 0.542 RESID 53 (A): H 8.902 8.902 8.692 0.210 RESID 54 (G): N 107.440 107.440 106.333 1.107 RESID 54 (G): C 176.292 176.292 175.698 0.594 RESID 54 (G): CA 47.128 47.128 46.945 0.183 RESID 54 (G): H 9.226 9.226 8.649 0.577 RESID 55 (D): N 124.089 124.089 122.467 1.622 RESID 55 (D): HA 4.554 4.554 4.652 -0.098 RESID 55 (D): C 179.131 179.131 178.378 0.753 RESID 55 (D): CA 57.971 57.971 57.605 0.366 RESID 55 (D): CB 39.803 39.803 40.890 -1.087 RESID 55 (D): H 8.673 8.673 7.920 0.753 RESID 56 (E): N 121.669 121.669 118.827 2.842 RESID 56 (E): HA 4.173 4.173 4.153 0.020 RESID 56 (E): C 178.660 178.660 179.345 -0.685 RESID 56 (E): CA 59.685 59.685 58.892 0.792 RESID 56 (E): CB 29.569 29.569 29.656 -0.087 RESID 56 (E): H 8.282 8.282 8.106 0.176 RESID 57 (F): N 122.187 122.187 119.015 3.172 RESID 57 (F): HA 4.058 4.058 4.340 -0.282 RESID 57 (F): C 176.939 176.939 177.484 -0.545 RESID 57 (F): CA 62.544 62.544 57.959 4.585 RESID 57 (F): CB 40.424 40.424 38.683 1.741 RESID 57 (F): H 8.700 8.700 7.916 0.784 RESID 58 (E): N 118.258 118.258 120.512 -2.254 RESID 58 (E): HA 3.790 3.790 4.342 -0.552 RESID 58 (E): C 177.688 177.688 179.059 -1.371 RESID 58 (E): CA 59.740 59.740 59.801 -0.061 RESID 58 (E): CB 30.006 30.006 29.959 0.047 RESID 58 (E): H 8.695 8.695 8.295 0.400 RESID 59 (L): N 118.684 118.684 115.874 2.810 RESID 59 (L): HA 4.035 4.035 4.232 -0.197 RESID 59 (L): C 179.379 179.379 178.975 0.404 RESID 59 (L): CA 58.034 58.034 57.510 0.524 RESID 59 (L): CB 42.266 42.266 40.472 1.794 RESID 59 (L): H 7.941 7.941 7.531 0.410 RESID 60 (R): N 117.228 117.228 119.870 -2.642 RESID 60 (R): HA 3.774 3.774 3.826 -0.052 RESID 60 (R): CA 58.716 58.716 58.487 0.229 RESID 60 (R): CB 30.428 30.428 29.264 1.164 RESID 60 (R): H 7.587 7.587 7.620 -0.033 RESID 64 (A): N 121.699 121.699 121.361 0.338 RESID 64 (A): HA 4.379 4.379 4.343 0.036 RESID 64 (A): CA 53.756 53.756 54.081 -0.325 RESID 64 (A): CB 19.538 19.538 19.007 0.531 RESID 64 (A): H 8.076 8.076 7.667 0.409 RESID 65 (F): N 115.362 115.362 118.682 -3.320 RESID 65 (F): C 176.282 176.282 177.785 -1.503 RESID 65 (F): CB 39.029 39.029 38.082 0.947 RESID 65 (F): H 8.191 8.191 8.025 0.166 RESID 66 (S): N 115.192 115.192 112.729 2.463 RESID 66 (S): HA 4.331 4.331 4.239 0.092 RESID 66 (S): C 175.456 175.456 175.897 -0.441 RESID 66 (S): CA 60.574 60.574 60.619 -0.045 RESID 66 (S): CB 63.361 63.361 63.239 0.122 RESID 66 (S): H 7.835 7.835 8.650 -0.815 RESID 67 (D): N 124.040 124.040 121.003 3.037 RESID 67 (D): HA 4.658 4.658 4.628 0.030 RESID 67 (D): C 177.566 177.566 178.387 -0.821 RESID 67 (D): CA 55.296 55.296 56.215 -0.919 RESID 67 (D): CB 40.578 40.578 41.221 -0.644 RESID 67 (D): H 8.483 8.483 7.928 0.555 RESID 68 (L): N 122.447 122.447 121.184 1.263 RESID 68 (L): HA 4.033 4.033 4.144 -0.111 RESID 68 (L): C 179.266 179.266 178.799 0.467 RESID 68 (L): CA 58.413 58.413 57.589 0.824 RESID 68 (L): CB 43.054 43.054 41.571 1.483 RESID 68 (L): H 9.025 9.025 8.630 0.395 RESID 69 (T): N 110.572 110.572 111.987 -1.415 RESID 69 (T): HA 3.824 3.824 3.944 -0.120 RESID 69 (T): C 178.068 178.068 176.939 1.129 RESID 69 (T): CA 66.646 66.646 66.762 -0.116 RESID 69 (T): CB 68.124 68.124 67.871 0.253 RESID 69 (T): H 9.007 9.007 8.436 0.571 RESID 70 (S): N 117.644 117.644 116.954 0.690 RESID 70 (S): HA 4.345 4.345 4.208 0.137 RESID 70 (S): C 178.468 178.468 176.143 2.325 RESID 70 (S): CA 61.140 61.140 60.774 0.366 RESID 70 (S): CB 62.779 62.779 62.918 -0.139 RESID 70 (S): H 7.771 7.771 7.607 0.164 RESID 71 (Q): N 119.347 119.347 120.274 -0.927 RESID 71 (Q): HA 4.030 4.030 3.885 0.145 RESID 71 (Q): C 177.013 177.013 178.307 -1.294 RESID 71 (Q): CA 58.318 58.318 58.514 -0.196 RESID 71 (Q): H 7.937 7.937 7.455 0.482 RESID 72 (L): N 115.012 115.012 115.227 -0.215 RESID 72 (L): HA 4.327 4.327 4.231 0.096 RESID 72 (L): CA 54.491 54.491 56.163 -1.672 RESID 72 (L): CB 42.493 42.493 42.871 -0.378 RESID 72 (L): H 7.715 7.715 8.510 -0.795 RESID 73 (H): N 118.079 118.079 112.743 5.336 RESID 73 (H): HA 4.337 4.337 4.294 0.043 RESID 73 (H): C 174.826 174.826 174.514 0.312 RESID 73 (H): CA 56.188 56.188 56.103 0.085 RESID 73 (H): CB 27.203 27.203 26.912 0.291 RESID 73 (H): H 7.586 7.586 7.366 0.220 RESID 74 (I): N 118.488 118.488 120.043 -1.555 RESID 74 (I): HA 3.878 3.878 4.047 -0.169 RESID 74 (I): C 175.446 175.446 175.625 -0.179 RESID 74 (I): CA 62.196 62.196 62.340 -0.144 RESID 74 (I): CB 37.714 37.714 36.299 1.415 RESID 74 (I): H 8.404 8.404 7.778 0.626 RESID 75 (T): N 115.051 115.051 123.397 -8.346 RESID 75 (T): HA 4.981 4.981 4.966 0.015 RESID 75 (T): CA 59.156 59.156 58.998 0.158 RESID 75 (T): CB 71.031 71.031 70.656 0.375 RESID 75 (T): H 7.299 7.299 8.319 -1.020 RESID 76 (P): HA 4.377 4.377 4.239 0.138 RESID 76 (P): CA 67.039 67.039 63.405 3.634 RESID 76 (P): CB 31.560 31.560 32.120 -0.560 RESID 77 (G): C 175.290 175.290 176.153 -0.863 RESID 77 (G): CA 46.132 46.132 47.562 -1.430 RESID 78 (T): N 108.623 108.623 113.377 -4.754 RESID 78 (T): HA 4.875 4.875 4.321 0.554 RESID 78 (T): C 175.811 175.811 175.553 0.258 RESID 78 (T): CA 61.607 61.607 63.662 -2.055 RESID 78 (T): CB 69.835 69.835 67.566 2.269 RESID 78 (T): H 7.625 7.625 8.107 -0.482 RESID 79 (A): N 125.564 125.564 124.901 0.663 RESID 79 (A): HA 4.121 4.121 4.330 -0.209 RESID 79 (A): C 177.751 177.751 178.378 -0.627 RESID 79 (A): CA 56.441 56.441 53.984 2.457 RESID 79 (A): CB 20.440 20.440 18.279 2.161 RESID 79 (A): H 7.846 7.846 8.103 -0.257 RESID 80 (Y): N 117.955 117.955 115.148 2.807 RESID 80 (Y): HA 2.830 2.830 4.403 -1.573 RESID 80 (Y): C 176.599 176.599 176.146 0.453 RESID 80 (Y): CA 61.652 61.652 59.182 2.470 RESID 80 (Y): CB 37.164 37.164 37.162 0.002 RESID 80 (Y): H 8.873 8.873 8.098 0.775 RESID 81 (Q): N 117.800 117.800 118.067 -0.267 RESID 81 (Q): HA 3.835 3.835 3.891 -0.056 RESID 81 (Q): C 179.282 179.282 177.944 1.338 RESID 81 (Q): CA 59.293 59.293 57.484 1.809 RESID 81 (Q): CB 28.164 28.164 29.136 -0.972 RESID 81 (Q): H 8.079 8.079 7.211 0.868 RESID 82 (S): N 115.757 115.757 117.498 -1.741 RESID 82 (S): HA 4.281 4.281 4.269 0.012 RESID 82 (S): C 174.492 174.492 176.296 -1.804 RESID 82 (S): CA 62.989 62.989 62.007 0.982 RESID 82 (S): CB 63.270 63.270 63.517 -0.247 RESID 82 (S): H 7.853 7.853 7.433 0.420 RESID 83 (F): N 122.569 122.569 122.269 0.300 RESID 83 (F): HA 3.929 3.929 4.329 -0.400 RESID 83 (F): C 175.544 175.544 176.601 -1.057 RESID 83 (F): CA 62.815 62.815 59.635 3.180 RESID 83 (F): CB 39.957 39.957 39.597 0.360 RESID 83 (F): H 8.462 8.462 8.894 -0.432 RESID 84 (E): N 117.917 117.917 120.176 -2.259 RESID 84 (E): HA 3.473 3.473 3.625 -0.152 RESID 84 (E): C 177.756 177.756 178.470 -0.714 RESID 84 (E): CA 59.323 59.323 60.282 -0.959 RESID 84 (E): CB 30.036 30.036 29.037 0.999 RESID 84 (E): H 8.582 8.582 8.593 -0.011 RESID 85 (Q): N 116.900 116.900 117.126 -0.226 RESID 85 (Q): HA 3.862 3.862 3.964 -0.102 RESID 85 (Q): C 179.119 179.119 178.414 0.705 RESID 85 (Q): CA 59.109 59.109 58.642 0.467 RESID 85 (Q): CB 28.635 28.635 28.314 0.320 RESID 85 (Q): H 7.818 7.818 7.982 -0.164 RESID 86 (V): N 118.352 118.352 118.260 0.092 RESID 86 (V): HA 3.218 3.218 3.562 -0.344 RESID 86 (V): C 177.648 177.648 177.306 0.342 RESID 86 (V): CA 66.665 66.665 64.720 1.945 RESID 86 (V): CB 31.716 31.716 31.108 0.608 RESID 86 (V): H 7.657 7.657 6.863 0.794 RESID 87 (V): N 116.931 116.931 118.985 -2.054 RESID 87 (V): HA 3.153 3.153 3.438 -0.285 RESID 87 (V): C 176.859 176.859 177.046 -0.187 RESID 87 (V): CA 66.671 66.671 65.360 1.311 RESID 87 (V): CB 31.137 31.137 31.224 -0.088 RESID 87 (V): H 7.916 7.916 8.019 -0.103 RESID 88 (N): N 116.208 116.208 117.520 -1.312 RESID 88 (N): HA 4.319 4.319 4.818 -0.499 RESID 88 (N): C 178.461 178.461 176.491 1.970 RESID 88 (N): CA 55.193 55.193 56.406 -1.213 RESID 88 (N): CB 37.556 37.556 39.202 -1.646 RESID 88 (N): H 8.230 8.230 8.135 0.095 RESID 89 (E): N 118.588 118.588 118.820 -0.232 RESID 89 (E): HA 4.026 4.026 4.147 -0.121 RESID 89 (E): C 177.343 177.343 178.925 -1.582 RESID 89 (E): CA 58.465 58.465 58.324 0.141 RESID 89 (E): CB 29.973 29.973 29.113 0.860 RESID 89 (E): H 7.160 7.160 7.545 -0.385 RESID 90 (L): N 123.828 123.828 120.821 3.007 RESID 90 (L): HA 3.659 3.659 4.249 -0.590 RESID 90 (L): C 175.771 175.771 177.206 -1.435 RESID 90 (L): CA 57.819 57.819 57.130 0.689 RESID 90 (L): CB 42.350 42.350 41.983 0.367 RESID 90 (L): H 8.101 8.101 7.892 0.209 RESID 91 (F): N 108.652 108.652 114.204 -5.552 RESID 91 (F): HA 5.145 5.145 4.760 0.385 RESID 91 (F): C 177.362 177.362 175.517 1.845 RESID 91 (F): CA 56.742 56.742 54.994 1.748 RESID 91 (F): CB 38.619 38.619 38.860 -0.241 RESID 91 (F): H 6.874 6.874 7.779 -0.905 RESID 92 (R): N 123.523 123.523 121.883 1.640 RESID 92 (R): HA 3.890 3.890 3.537 0.353 RESID 92 (R): C 177.644 177.644 176.796 0.848 RESID 92 (R): CA 60.208 60.208 58.491 1.717 RESID 92 (R): CB 29.894 29.894 28.835 1.059 RESID 92 (R): H 7.316 7.316 7.321 -0.005 RESID 93 (D): N 113.434 113.434 118.298 -4.864 RESID 93 (D): HA 4.785 4.785 4.479 0.306 RESID 93 (D): C 175.715 175.715 176.636 -0.921 RESID 93 (D): CA 52.755 52.755 55.031 -2.276 RESID 93 (D): CB 40.286 40.286 41.427 -1.141 RESID 93 (D): H 8.421 8.421 8.152 0.269 RESID 94 (G): N 107.775 107.775 104.990 2.785 RESID 94 (G): C 170.498 170.498 172.681 -2.183 RESID 94 (G): CA 44.900 44.900 44.535 0.365 RESID 94 (G): H 7.223 7.223 7.152 0.071 RESID 95 (V): N 116.918 116.918 120.156 -3.238 RESID 95 (V): HA 3.629 3.629 3.922 -0.293 RESID 95 (V): C 174.179 174.179 173.372 0.807 RESID 95 (V): CA 61.713 61.713 61.677 0.036 RESID 95 (V): CB 34.267 34.267 33.680 0.587 RESID 95 (V): H 7.787 7.787 7.299 0.488 RESID 96 (N): N 115.062 115.062 122.469 -7.407 RESID 96 (N): HA 3.972 3.972 5.239 -1.267 RESID 96 (N): C 174.675 174.675 175.683 -1.008 RESID 96 (N): CA 52.336 52.336 51.807 0.529 RESID 96 (N): CB 39.769 39.769 40.827 -1.058 RESID 96 (N): H 6.260 6.260 8.662 -2.402 RESID 97 (W): N 118.322 118.322 124.778 -6.456 RESID 97 (W): HA 3.820 3.820 4.413 -0.593 RESID 97 (W): C 178.521 178.521 178.021 0.500 RESID 97 (W): CA 60.648 60.648 60.309 0.339 RESID 97 (W): CB 31.880 31.880 29.826 2.054 RESID 97 (W): H 8.209 8.209 9.141 -0.932 RESID 98 (G): N 107.029 107.029 105.453 1.576 RESID 98 (G): C 176.745 176.745 174.875 1.870 RESID 98 (G): CA 47.736 47.736 46.236 1.500 RESID 98 (G): H 8.659 8.659 8.617 0.042 RESID 99 (R): N 120.209 120.209 121.440 -1.231 RESID 99 (R): HA 3.772 3.772 4.404 -0.632 RESID 99 (R): C 177.862 177.862 178.238 -0.376 RESID 99 (R): CA 60.009 60.009 58.390 1.619 RESID 99 (R): CB 31.624 31.624 29.492 2.131 RESID 99 (R): H 8.456 8.456 8.427 0.029 RESID 100 (I): N 120.631 120.631 120.239 0.392 RESID 100 (I): HA 3.957 3.957 3.981 -0.024 RESID 100 (I): C 177.971 177.971 177.927 0.044 RESID 100 (I): CA 67.558 67.558 65.649 1.909 RESID 100 (I): CB 37.609 37.609 37.800 -0.191 RESID 100 (I): H 7.877 7.877 7.914 -0.037 RESID 101 (V): N 122.801 122.801 119.720 3.081 RESID 101 (V): HA 3.428 3.428 3.964 -0.536 RESID 101 (V): C 178.379 178.379 177.598 0.781 RESID 101 (V): CA 68.274 68.274 65.964 2.310 RESID 101 (V): CB 31.354 31.354 31.288 0.066 RESID 101 (V): H 8.473 8.473 7.457 1.016 RESID 102 (A): N 123.570 123.570 124.011 -0.441 RESID 102 (A): HA 2.861 2.861 4.511 -1.650 RESID 102 (A): C 177.551 177.551 179.174 -1.623 RESID 102 (A): CA 55.180 55.180 55.756 -0.576 RESID 102 (A): CB 19.385 19.385 18.400 0.985 RESID 102 (A): H 8.161 8.161 8.079 0.082 RESID 103 (F): N 119.592 119.592 120.718 -1.126 RESID 103 (F): HA 3.928 3.928 4.330 -0.402 RESID 103 (F): C 176.397 176.397 177.359 -0.962 RESID 103 (F): CA 61.015 61.015 62.081 -1.066 RESID 103 (F): CB 39.026 39.026 39.499 -0.473 RESID 103 (F): H 8.214 8.214 8.883 -0.669 RESID 104 (F): N 119.761 119.761 117.016 2.745 RESID 104 (F): HA 3.392 3.392 4.193 -0.801 RESID 104 (F): C 177.642 177.642 176.952 0.690 RESID 104 (F): CA 63.021 63.021 58.828 4.193 RESID 104 (F): CB 37.279 37.279 38.316 -1.037 RESID 104 (F): H 8.273 8.273 8.625 -0.352 RESID 105 (S): N 114.438 114.438 117.316 -2.878 RESID 105 (S): HA 4.451 4.451 3.285 1.166 RESID 105 (S): C 177.361 177.361 176.325 1.036 RESID 105 (S): CA 63.513 63.513 61.396 2.117 RESID 105 (S): CB 63.541 63.541 63.024 0.517 RESID 105 (S): H 8.561 8.561 8.000 0.561 RESID 106 (F): N 123.952 123.952 121.908 2.044 RESID 106 (F): HA 4.243 4.243 4.480 -0.237 RESID 106 (F): C 175.910 175.910 177.600 -1.690 RESID 106 (F): CA 60.766 60.766 60.606 0.160 RESID 106 (F): CB 39.252 39.252 39.529 -0.277 RESID 106 (F): H 9.080 9.080 9.002 0.078 RESID 107 (G): N 106.596 106.596 107.089 -0.493 RESID 107 (G): C 176.343 176.343 175.696 0.647 RESID 107 (G): CA 48.122 48.122 46.495 1.627 RESID 107 (G): H 8.066 8.066 8.164 -0.098 RESID 108 (G): N 107.141 107.141 109.236 -2.095 RESID 108 (G): C 174.278 174.278 175.449 -1.171 RESID 108 (G): CA 47.982 47.982 46.447 1.535 RESID 108 (G): H 8.920 8.920 7.910 1.010 RESID 109 (A): N 124.542 124.542 124.064 0.478 RESID 109 (A): HA 4.177 4.177 3.890 0.287 RESID 109 (A): C 180.616 180.616 178.431 2.185 RESID 109 (A): CA 55.013 55.013 54.059 0.954 RESID 109 (A): CB 18.530 18.530 18.066 0.464 RESID 109 (A): H 8.203 8.203 7.902 0.301 RESID 110 (L): N 118.736 118.736 120.234 -1.498 RESID 110 (L): HA 3.827 3.827 3.866 -0.039 RESID 110 (L): C 179.522 179.522 178.337 1.185 RESID 110 (L): CA 57.497 57.497 57.280 0.217 RESID 110 (L): CB 42.141 42.141 40.528 1.613 RESID 110 (L): H 8.374 8.374 7.622 0.752 RESID 111 (C): N 119.289 119.289 118.651 0.638 RESID 111 (C): HA 3.768 3.768 3.794 -0.026 RESID 111 (C): C 175.619 175.619 176.837 -1.218 RESID 111 (C): CA 64.636 64.636 63.433 1.203 RESID 111 (C): CB 26.766 26.766 27.149 -0.383 RESID 111 (C): H 8.229 8.229 7.880 0.349 RESID 112 (V): N 118.073 118.073 119.741 -1.668 RESID 112 (V): HA 3.404 3.404 3.394 0.010 RESID 112 (V): C 177.553 177.553 178.059 -0.506 RESID 112 (V): CA 67.345 67.345 66.430 0.915 RESID 112 (V): CB 32.017 32.017 31.559 0.458 RESID 112 (V): H 7.997 7.997 7.197 0.800 RESID 113 (E): N 119.385 119.385 119.367 0.018 RESID 113 (E): HA 4.131 4.131 3.966 0.165 RESID 113 (E): C 178.344 178.344 179.214 -0.870 RESID 113 (E): CA 59.523 59.523 58.660 0.863 RESID 113 (E): CB 29.702 29.702 28.351 1.351 RESID 113 (E): H 8.224 8.224 8.485 -0.261 RESID 114 (S): N 113.849 113.849 115.596 -1.747 RESID 114 (S): HA 3.837 3.837 4.226 -0.389 RESID 114 (S): C 175.558 175.558 176.083 -0.525 RESID 114 (S): CA 63.694 63.694 61.784 1.910 RESID 114 (S): CB 62.035 62.035 62.957 -0.922 RESID 114 (S): H 7.843 7.843 7.558 0.285 RESID 115 (V): N 121.112 121.112 122.306 -1.194 RESID 115 (V): HA 3.165 3.165 3.327 -0.162 RESID 115 (V): C 175.578 175.578 177.758 -2.180 RESID 115 (V): CA 66.823 66.823 66.499 0.324 RESID 115 (V): CB 31.518 31.518 31.094 0.424 RESID 115 (V): H 7.258 7.258 7.586 -0.328 RESID 116 (D): N 122.079 122.079 122.426 -0.347 RESID 116 (D): HA 4.394 4.394 4.280 0.114 RESID 116 (D): C 177.940 177.940 176.974 0.966 RESID 116 (D): CA 57.524 57.524 57.183 0.341 RESID 116 (D): CB 41.438 41.438 40.865 0.573 RESID 116 (D): H 8.130 8.130 8.528 -0.398 RESID 117 (K): N 115.679 115.679 117.624 -1.945 RESID 117 (K): HA 4.457 4.457 4.321 0.136 RESID 117 (K): C 175.154 175.154 175.306 -0.152 RESID 117 (K): CA 55.119 55.119 55.369 -0.250 RESID 117 (K): CB 31.742 31.742 31.332 0.410 RESID 117 (K): H 7.784 7.784 7.626 0.158 RESID 118 (E): N 113.466 113.466 113.991 -0.525 RESID 118 (E): HA 4.017 4.017 3.832 0.185 RESID 118 (E): C 176.099 176.099 175.617 0.482 RESID 118 (E): CA 58.048 58.048 57.469 0.579 RESID 118 (E): CB 26.576 26.576 26.963 -0.387 RESID 118 (E): H 7.853 7.853 8.028 -0.175 RESID 119 (M): N 119.276 119.276 117.377 1.899 RESID 119 (M): HA 4.835 4.835 4.624 0.211 RESID 119 (M): C 176.788 176.788 176.521 0.267 RESID 119 (M): CA 53.897 53.897 54.300 -0.403 RESID 119 (M): CB 33.223 33.223 32.720 0.503 RESID 119 (M): H 8.730 8.730 8.229 0.501 RESID 120 (Q): N 119.394 119.394 119.656 -0.262 RESID 120 (Q): HA 3.458 3.458 3.669 -0.211 RESID 120 (Q): C 177.221 177.221 177.043 0.178 RESID 120 (Q): CA 60.119 60.119 58.286 1.833 RESID 120 (Q): CB 27.740 27.740 27.055 0.685 RESID 120 (Q): H 8.922 8.922 8.213 0.709 RESID 121 (V): N 118.291 118.291 115.111 3.180 RESID 121 (V): HA 4.065 4.065 3.854 0.211 RESID 121 (V): C 177.440 177.440 176.797 0.643 RESID 121 (V): CA 63.567 63.567 63.911 -0.344 RESID 121 (V): CB 31.508 31.508 31.143 0.365 RESID 121 (V): H 7.959 7.959 7.578 0.381 RESID 122 (L): N 116.050 116.050 120.233 -4.183 RESID 122 (L): HA 3.890 3.890 4.201 -0.311 RESID 122 (L): C 177.909 177.909 178.832 -0.923 RESID 122 (L): CA 55.921 55.921 56.826 -0.905 RESID 122 (L): CB 41.909 41.909 40.349 1.560 RESID 122 (L): H 8.003 8.003 7.917 0.086 RESID 123 (V): N 119.994 119.994 118.521 1.473 RESID 123 (V): HA 3.343 3.343 3.407 -0.064 RESID 123 (V): C 176.881 176.881 177.961 -1.080 RESID 123 (V): CA 68.195 68.195 67.324 0.871 RESID 123 (V): CB 31.126 31.126 31.420 -0.294 RESID 123 (V): H 7.433 7.433 7.206 0.227 RESID 124 (S): N 110.534 110.534 113.238 -2.704 RESID 124 (S): HA 3.924 3.924 4.231 -0.307 RESID 124 (S): C 177.355 177.355 176.516 0.839 RESID 124 (S): CA 61.195 61.195 60.856 0.339 RESID 124 (S): CB 62.466 62.466 62.969 -0.503 RESID 124 (S): H 8.579 8.579 8.090 0.489 RESID 125 (R): N 121.901 121.901 122.589 -0.688 RESID 125 (R): HA 3.604 3.604 4.034 -0.430 RESID 125 (R): C 175.053 175.053 178.406 -3.353 RESID 125 (R): CA 58.541 58.541 58.985 -0.444 RESID 125 (R): CB 29.283 29.283 30.163 -0.880 RESID 125 (R): H 6.537 6.537 7.193 -0.656 RESID 126 (I): N 118.185 118.185 119.541 -1.356 RESID 126 (I): HA 2.754 2.754 2.094 0.660 RESID 126 (I): C 177.944 177.944 176.993 0.951 RESID 126 (I): CA 65.013 65.013 64.768 0.245 RESID 126 (I): CB 38.037 38.037 37.235 0.802 RESID 126 (I): H 8.138 8.138 8.392 -0.254 RESID 127 (A): N 118.582 118.582 119.755 -1.173 RESID 127 (A): HA 3.847 3.847 3.808 0.039 RESID 127 (A): C 179.165 179.165 178.899 0.266 RESID 127 (A): CA 55.139 55.139 54.455 0.684 RESID 127 (A): CB 18.756 18.756 17.977 0.779 RESID 127 (A): H 7.372 7.372 7.464 -0.092 RESID 128 (A): N 120.589 120.589 122.537 -1.948 RESID 128 (A): HA 4.181 4.181 4.069 0.112 RESID 128 (A): C 180.820 180.820 179.064 1.756 RESID 128 (A): CA 55.222 55.222 55.103 0.119 RESID 128 (A): CB 17.855 17.855 18.700 -0.845 RESID 128 (A): H 7.119 7.119 7.432 -0.313 RESID 129 (W): N 121.711 121.711 116.265 5.446 RESID 129 (W): HA 4.743 4.743 4.660 0.083 RESID 129 (W): C 181.445 181.445 178.861 2.584 RESID 129 (W): CA 57.997 57.997 58.053 -0.056 RESID 129 (W): CB 28.592 28.592 28.878 -0.286 RESID 129 (W): H 8.934 8.934 7.212 1.722 RESID 130 (M): N 117.930 117.930 121.893 -3.963 RESID 130 (M): HA 4.382 4.382 4.328 0.054 RESID 130 (M): C 177.758 177.758 178.570 -0.812 RESID 130 (M): CA 60.286 60.286 59.863 0.423 RESID 130 (M): CB 35.403 35.403 31.933 3.470 RESID 130 (M): H 9.051 9.051 8.168 0.883 RESID 131 (A): N 121.765 121.765 120.578 1.187 RESID 131 (A): HA 4.042 4.042 4.256 -0.214 RESID 131 (A): C 179.025 179.025 179.681 -0.656 RESID 131 (A): CA 56.362 56.362 55.065 1.298 RESID 131 (A): CB 17.704 17.704 18.316 -0.612 RESID 131 (A): H 8.563 8.563 7.741 0.822 RESID 132 (T): N 115.132 115.132 117.484 -2.352 RESID 132 (T): HA 4.081 4.081 4.058 0.023 RESID 132 (T): C 176.164 176.164 176.151 0.013 RESID 132 (T): CA 67.292 67.292 68.574 -1.282 RESID 132 (T): CB 69.246 69.246 68.908 0.338 RESID 132 (T): H 8.756 8.756 8.565 0.191 RESID 133 (Y): N 122.937 122.937 123.468 -0.531 RESID 133 (Y): HA 4.181 4.181 4.239 -0.058 RESID 133 (Y): C 179.166 179.166 177.302 1.864 RESID 133 (Y): CA 63.809 63.809 62.084 1.724 RESID 133 (Y): CB 39.222 39.222 38.471 0.750 RESID 133 (Y): H 8.286 8.286 8.770 -0.484 RESID 134 (L): N 119.448 119.448 120.408 -0.960 RESID 134 (L): HA 3.861 3.861 3.759 0.102 RESID 134 (L): C 177.704 177.704 178.460 -0.756 RESID 134 (L): CA 59.294 59.294 58.507 0.787 RESID 134 (L): CB 42.794 42.794 41.999 0.795 RESID 134 (L): H 8.719 8.719 8.449 0.270 RESID 135 (N): N 116.570 116.570 118.131 -1.561 RESID 135 (N): HA 4.351 4.351 4.471 -0.120 RESID 135 (N): C 176.527 176.527 177.207 -0.680 RESID 135 (N): CA 56.669 56.669 56.711 -0.042 RESID 135 (N): CB 39.248 39.248 38.433 0.815 RESID 135 (N): H 8.496 8.496 8.502 -0.006 RESID 136 (D): N 115.542 115.542 118.427 -2.885 RESID 136 (D): HA 4.359 4.359 4.531 -0.172 RESID 136 (D): C 177.386 177.386 177.486 -0.100 RESID 136 (D): CA 56.382 56.382 56.679 -0.297 RESID 136 (D): CB 40.841 40.841 41.365 -0.524 RESID 136 (D): H 8.573 8.573 8.448 0.125 RESID 137 (H): N 113.432 113.432 115.895 -2.463 RESID 137 (H): HA 4.582 4.582 4.447 0.135 RESID 137 (H): C 175.878 175.878 176.940 -1.062 RESID 137 (H): CA 56.628 56.628 58.790 -2.162 RESID 137 (H): CB 30.913 30.913 31.037 -0.124 RESID 137 (H): H 7.957 7.957 8.152 -0.195 RESID 138 (L): N 117.772 117.772 119.701 -1.929 RESID 138 (L): HA 4.454 4.454 4.243 0.211 RESID 138 (L): C 177.099 177.099 178.334 -1.235 RESID 138 (L): CA 55.938 55.938 56.783 -0.846 RESID 138 (L): CB 43.158 43.158 42.166 0.992 RESID 138 (L): H 7.235 7.235 7.564 -0.329 RESID 139 (E): N 121.781 121.781 121.014 0.767 RESID 139 (E): HA 4.278 4.278 3.926 0.352 RESID 139 (E): CA 60.970 60.970 61.920 -0.950 RESID 139 (E): CB 27.733 27.733 27.918 -0.185 RESID 139 (E): H 8.691 8.691 8.820 -0.129 RESID 140 (P): HA 4.213 4.213 4.122 0.091 RESID 140 (P): C 179.202 179.202 178.254 0.948 RESID 140 (P): CA 66.515 66.515 65.704 0.811 RESID 140 (P): CB 30.826 30.826 31.269 -0.443 RESID 141 (W): N 117.988 117.988 119.206 -1.218 RESID 141 (W): HA 3.845 3.845 4.156 -0.311 RESID 141 (W): C 179.330 179.330 178.304 1.026 RESID 141 (W): CA 62.305 62.305 60.120 2.185 RESID 141 (W): CB 28.901 28.901 29.355 -0.454 RESID 141 (W): H 7.126 7.126 7.493 -0.367 RESID 142 (I): N 122.780 122.780 118.282 4.498 RESID 142 (I): HA 2.866 2.866 3.050 -0.184 RESID 142 (I): C 179.071 179.071 178.659 0.412 RESID 142 (I): CA 66.268 66.268 65.372 0.896 RESID 142 (I): CB 38.412 38.412 37.374 1.038 RESID 142 (I): H 8.451 8.451 8.679 -0.228 RESID 143 (Q): N 116.654 116.654 117.612 -0.958 RESID 143 (Q): HA 3.921 3.921 3.996 -0.075 RESID 143 (Q): C 179.269 179.269 178.831 0.438 RESID 143 (Q): CA 58.567 58.567 58.028 0.539 RESID 143 (Q): CB 28.166 28.166 27.666 0.500 RESID 143 (Q): H 8.579 8.579 8.230 0.349 RESID 144 (E): N 119.086 119.086 119.438 -0.352 RESID 144 (E): HA 4.118 4.118 4.006 0.112 RESID 144 (E): C 176.687 176.687 177.225 -0.538 RESID 144 (E): CA 57.752 57.752 58.312 -0.560 RESID 144 (E): CB 30.029 30.029 28.673 1.356 RESID 144 (E): H 7.515 7.515 8.013 -0.498 RESID 145 (N): N 117.324 117.324 114.494 2.830 RESID 145 (N): HA 4.480 4.480 4.773 -0.293 RESID 145 (N): C 173.814 173.814 175.113 -1.299 RESID 145 (N): CA 53.672 53.672 52.928 0.744 RESID 145 (N): CB 38.365 38.365 39.553 -1.188 RESID 145 (N): H 7.157 7.157 7.784 -0.627 RESID 146 (G): N 105.257 105.257 107.329 -2.072 RESID 146 (G): C 176.096 176.096 173.973 2.123 RESID 146 (G): CA 45.781 45.781 44.872 0.909 RESID 146 (G): H 7.477 7.477 7.859 -0.382 RESID 147 (G): N 108.817 108.817 107.493 1.324 RESID 147 (G): C 173.415 173.415 174.319 -0.904 RESID 147 (G): CA 44.737 44.737 44.559 0.179 RESID 147 (G): H 8.591 8.591 7.600 0.991 RESID 148 (W): N 118.448 118.448 122.176 -3.728 RESID 148 (W): HA 4.475 4.475 4.581 -0.106 RESID 148 (W): C 178.505 178.505 178.101 0.404 RESID 148 (W): CA 60.582 60.582 60.085 0.497 RESID 148 (W): CB 29.869 29.869 29.522 0.347 RESID 148 (W): H 8.760 8.760 8.485 0.275 RESID 149 (D): N 118.019 118.019 118.590 -0.571 RESID 149 (D): HA 4.447 4.447 4.414 0.033 RESID 149 (D): C 179.704 179.704 178.316 1.388 RESID 149 (D): CA 57.923 57.923 58.242 -0.319 RESID 149 (D): CB 40.560 40.560 40.083 0.477 RESID 149 (D): H 8.884 8.884 8.171 0.713 RESID 150 (T): N 117.895 117.895 115.463 2.432 RESID 150 (T): HA 4.013 4.013 4.091 -0.078 RESID 150 (T): C 174.999 174.999 175.965 -0.966 RESID 150 (T): CA 66.716 66.716 66.229 0.487 RESID 150 (T): CB 68.405 68.405 68.808 -0.404 RESID 150 (T): H 7.629 7.629 7.585 0.044 RESID 151 (F): N 122.344 122.344 121.280 1.064 RESID 151 (F): HA 3.122 3.122 3.665 -0.543 RESID 151 (F): C 176.998 176.998 176.680 0.318 RESID 151 (F): CA 62.525 62.525 61.079 1.446 RESID 151 (F): CB 38.307 38.307 38.561 -0.254 RESID 151 (F): H 6.603 6.603 7.541 -0.938 RESID 152 (V): N 118.294 118.294 118.308 -0.014 RESID 152 (V): HA 3.101 3.101 3.748 -0.647 RESID 152 (V): C 178.490 178.490 177.381 1.109 RESID 152 (V): CA 67.028 67.028 65.211 1.817 RESID 152 (V): CB 31.872 31.872 31.273 0.599 RESID 152 (V): H 8.111 8.111 7.392 0.719 RESID 153 (E): N 121.030 121.030 120.452 0.578 RESID 153 (E): HA 3.919 3.919 4.061 -0.142 RESID 153 (E): C 178.373 178.373 177.843 0.530 RESID 153 (E): CA 59.578 59.578 58.809 0.769 RESID 153 (E): CB 29.661 29.661 29.142 0.519 RESID 153 (E): H 7.620 7.620 7.908 -0.288 RESID 154 (L): N 116.604 116.604 117.125 -0.521 RESID 154 (L): HA 4.047 4.047 4.005 0.042 RESID 154 (L): C 178.629 178.629 177.669 0.960 RESID 154 (L): CA 56.711 56.711 56.231 0.480 RESID 154 (L): CB 44.812 44.812 42.578 2.234 RESID 154 (L): H 7.638 7.638 6.898 0.740 RESID 155 (Y): N 114.594 114.594 115.778 -1.184 RESID 155 (Y): HA 4.191 4.191 4.551 -0.360 RESID 155 (Y): C 176.318 176.318 175.489 0.829 RESID 155 (Y): CA 59.639 59.639 56.906 2.733 RESID 155 (Y): CB 39.265 39.265 37.803 1.462 RESID 155 (Y): H 8.410 8.410 8.231 0.179 RESID 156 (G): N 109.181 109.181 108.006 1.175 RESID 156 (G): C 173.651 173.651 173.765 -0.114 RESID 156 (G): CA 45.568 45.568 44.377 1.191 RESID 156 (G): H 8.291 8.291 7.389 0.902 RESID 157 (N): N 118.723 118.723 118.580 0.143 RESID 157 (N): HA 4.643 4.643 4.570 0.073 RESID 157 (N): C 175.375 175.375 176.334 -0.959 RESID 157 (N): CA 53.565 53.565 54.233 -0.668 RESID 157 (N): CB 38.873 38.873 39.296 -0.423 RESID 157 (N): H 8.696 8.696 8.599 0.097 RESID 158 (N): N 119.472 119.472 126.369 -6.897 RESID 158 (N): HA 4.646 4.646 4.463 0.183 RESID 158 (N): C 178.083 178.083 176.997 1.086 RESID 158 (N): CA 53.748 53.748 56.849 -3.101 RESID 158 (N): CB 39.095 39.095 38.417 0.678 RESID 158 (N): H 8.624 8.624 9.462 -0.838 RESID 159 (A): N 123.431 123.431 122.449 0.982 RESID 159 (A): HA 4.169 4.169 4.137 0.032 RESID 159 (A): C 175.014 175.014 178.693 -3.679 RESID 159 (A): CA 53.813 53.813 54.845 -1.032 RESID 159 (A): CB 19.155 19.155 18.236 0.919 RESID 159 (A): H 8.122 8.122 7.848 0.274 RESID 160 (A): N 121.756 121.756 119.640 2.116 RESID 160 (A): HA 4.244 4.244 4.305 -0.061 RESID 160 (A): C 177.689 177.689 179.316 -1.627 RESID 160 (A): CA 53.292 53.292 53.843 -0.551 RESID 160 (A): CB 18.921 18.921 19.184 -0.263 RESID 160 (A): H 8.267 8.267 8.014 0.253 RESID 161 (A): N 122.470 122.470 122.934 -0.464 RESID 161 (A): HA 4.182 4.182 3.860 0.322 RESID 161 (A): C 178.467 178.467 179.460 -0.993 RESID 161 (A): CA 53.662 53.662 55.474 -1.812 RESID 161 (A): CB 19.216 19.216 18.394 0.822 RESID 161 (A): H 8.016 8.016 8.567 -0.551 RESID 162 (E): N 118.796 118.796 117.404 1.392 RESID 162 (E): HA 4.175 4.175 4.001 0.174 RESID 162 (E): C 177.015 177.015 179.196 -2.181 RESID 162 (E): CA 57.700 57.700 59.078 -1.378 RESID 162 (E): CB 29.955 29.955 29.318 0.637 RESID 162 (E): H 8.317 8.317 8.521 -0.204 RESID 163 (S): N 115.527 115.527 115.857 -0.330 RESID 163 (S): HA 4.379 4.379 4.259 0.120 RESID 163 (S): C 174.861 174.861 176.583 -1.722 RESID 163 (S): CA 59.413 59.413 61.171 -1.758 RESID 163 (S): CB 63.569 63.569 63.127 0.442 RESID 163 (S): H 8.153 8.153 7.705 0.448 RESID 164 (R): N 122.191 122.191 120.911 1.280 RESID 164 (R): HA 4.324 4.324 4.108 0.216 RESID 164 (R): CA 56.755 56.755 58.378 -1.623 RESID 164 (R): CB 30.636 30.636 30.105 0.531 RESID 164 (R): H 8.052 8.052 8.349 -0.297 RESID 165 (K): N 121.375 121.375 120.017 1.358 RESID 165 (K): HA 4.254 4.254 4.009 0.245 RESID 165 (K): CA 57.334 57.334 59.794 -2.461 RESID 165 (K): CB 32.996 32.996 32.133 0.863 RESID 165 (K): H 8.153 8.153 8.127 0.026 RESID 166 (G): N 109.574 109.574 106.104 3.470 RESID 166 (G): C 176.210 176.210 175.964 0.246 RESID 166 (G): CA 45.768 45.768 46.987 -1.219 RESID 166 (G): H 8.467 8.467 7.687 0.780 RESID 167 (Q): N 119.816 119.816 119.175 0.641 RESID 167 (Q): HA 4.315 4.315 4.162 0.153 RESID 167 (Q): CA 56.242 56.242 57.853 -1.611 RESID 167 (Q): CB 29.532 29.532 28.397 1.135 RESID 167 (Q): H 8.156 8.156 7.564 0.592 RESID 168 (E): N 121.814 121.814 120.662 1.152 RESID 168 (E): HA 4.221 4.221 4.085 0.136 RESID 168 (E): CA 57.379 57.379 58.445 -1.066 RESID 168 (E): CB 30.090 30.090 29.691 0.399 RESID 168 (E): H 8.551 8.551 8.322 0.229 RESID 169 (R): N 121.365 121.365 118.990 2.375 RESID 169 (R): HA 4.424 4.424 4.216 0.208 RESID 169 (R): CA 56.261 56.261 58.671 -2.410 RESID 169 (R): CB 30.948 30.948 29.852 1.095 RESID 169 (R): H 8.300 8.300 7.475 0.825 RESID 170 (L): N 123.133 123.133 117.596 5.537 RESID 170 (L): HA 4.305 4.305 4.296 0.009 RESID 170 (L): CA 55.390 55.390 55.702 -0.312 RESID 170 (L): CB 42.448 42.448 40.983 1.465 RESID 170 (L): H 8.194 8.194 7.527 0.667 N HA C CA CB H RESID 4 (S): 1.050 -0.061 1.031 0.064 0.418 0.906 RESID 5 (N): 3.764 0.078 -0.781 1.193 1.116 0.783 RESID 6 (R): -1.279 -0.009 -0.535 0.664 ----- -0.132 RESID 7 (E): -1.692 0.022 0.302 0.155 0.710 0.362 RESID 8 (L): 0.701 0.012 -1.019 0.358 1.342 0.479 RESID 9 (V): -0.491 -0.013 1.840 1.050 0.673 0.433 RESID 10 (V): -2.617 -0.285 0.865 0.085 0.567 -0.088 RESID 11 (D): 2.143 -0.144 -0.915 1.508 2.582 -0.325 RESID 12 (F): -0.139 -0.311 0.946 2.304 0.732 0.698 RESID 13 (L): -3.939 0.238 0.667 -0.485 0.234 0.556 RESID 14 (S): -0.285 0.067 0.699 0.513 -0.332 -0.071 RESID 15 (Y): 3.270 0.230 1.488 -0.664 -0.323 0.806 RESID 16 (K): 2.496 -0.031 1.897 -0.258 -1.645 0.429 RESID 17 (L): -0.453 -0.284 -1.816 2.721 0.386 0.562 RESID 18 (S): 3.262 0.437 2.945 0.870 -0.101 0.956 RESID 19 (Q): 6.224 -0.110 0.673 0.900 0.563 -0.026 RESID 20 (K): -1.013 -0.016 -1.718 -1.528 -0.724 -0.428 RESID 21 (G): -1.510 ----- 0.319 0.392 ----- -0.433 RESID 22 (Y): 0.629 0.281 0.864 -1.585 -1.732 -0.460 RESID 23 (S): 0.805 0.102 -0.034 1.548 -0.119 0.378 RESID 24 (W): 0.513 -0.251 -0.338 0.223 1.064 0.153 RESID 25 (S): -4.277 1.217 -1.170 0.471 0.909 0.297 RESID 26 (Q): -0.343 0.031 0.280 -0.358 0.719 -0.836 RESID 27 (F): 1.933 -0.052 0.563 0.393 1.148 -0.155 RESID 28 (S): -1.761 -0.331 -0.083 0.839 -0.814 -0.037 RESID 29 (D): 3.558 0.142 -0.081 -0.941 -0.476 -0.217 RESID 30 (V): -1.158 0.229 -0.336 -3.112 2.018 -0.121 RESID 31 (E): 7.079 -0.149 -2.069 -0.460 0.875 0.096 RESID 32 (E): 0.778 0.158 -1.275 -2.383 1.135 -0.140 RESID 33 (N): 4.929 -0.068 0.873 -0.312 -0.472 0.658 RESID 34 (R): 3.269 -0.171 1.590 0.881 -1.655 0.999 RESID 35 (T): 1.235 -0.330 0.722 0.681 1.116 -0.119 RESID 36 (E): -3.320 -0.131 -0.272 0.152 0.139 -0.486 RESID 37 (A): 1.142 0.175 ----- -0.552 0.433 0.202 RESID 38 (P): ----- 0.022 0.504 0.600 -0.200 ----- RESID 39 (E): 5.535 0.116 1.213 0.100 0.790 0.080 RESID 40 (G): 3.112 ----- 1.005 1.064 ----- 0.818 RESID 41 (T): -3.463 0.212 0.083 -2.324 0.994 0.184 RESID 42 (E): 4.101 -0.072 -0.989 -0.231 -0.634 0.228 RESID 43 (S): -0.598 0.431 -0.489 -2.058 1.337 0.313 RESID 44 (E): -1.375 -0.004 0.115 -0.164 0.298 -0.026 RESID 45 (A): -0.278 -0.036 0.806 0.427 0.261 0.625 RESID 46 (V): -1.365 -0.126 -1.089 -0.826 0.291 0.032 RESID 47 (K): -0.610 -0.028 -0.044 0.376 0.845 -1.179 RESID 48 (Q): -2.851 -0.360 -1.025 0.718 -0.023 0.528 RESID 49 (A): -2.511 0.049 -0.038 0.203 0.121 -0.443 RESID 50 (L): 1.245 -0.018 0.190 0.855 0.872 -0.079 RESID 51 (R): 0.514 -0.700 -0.022 2.845 1.786 -0.000 RESID 52 (E): -4.746 -0.073 1.520 0.375 0.210 0.292 RESID 53 (A): 1.459 0.381 1.312 0.512 0.542 0.210 RESID 54 (G): 1.107 ----- 0.594 0.183 ----- 0.577 RESID 55 (D): 1.622 -0.098 0.753 0.366 -1.087 0.753 RESID 56 (E): 2.842 0.020 -0.685 0.792 -0.087 0.176 RESID 57 (F): 3.172 -0.282 -0.545 4.585 1.741 0.784 RESID 58 (E): -2.254 -0.552 -1.371 -0.061 0.047 0.400 RESID 59 (L): 2.810 -0.197 0.404 0.524 1.794 0.410 RESID 60 (R): -2.642 -0.052 ----- 0.229 1.164 -0.033 RESID 64 (A): 0.338 0.036 ----- -0.325 0.531 0.409 RESID 65 (F): -3.320 ----- -1.503 ----- 0.947 0.166 RESID 66 (S): 2.463 0.092 -0.441 -0.045 0.122 -0.815 RESID 67 (D): 3.037 0.030 -0.821 -0.919 -0.644 0.555 RESID 68 (L): 1.263 -0.111 0.467 0.824 1.483 0.395 RESID 69 (T): -1.415 -0.120 1.129 -0.116 0.253 0.571 RESID 70 (S): 0.690 0.137 2.325 0.366 -0.139 0.164 RESID 71 (Q): -0.927 0.145 -1.294 -0.196 ----- 0.482 RESID 72 (L): -0.215 0.096 ----- -1.672 -0.378 -0.795 RESID 73 (H): 5.336 0.043 0.312 0.085 0.291 0.220 RESID 74 (I): -1.555 -0.169 -0.179 -0.144 1.415 0.626 RESID 75 (T): -8.346 0.015 ----- 0.158 0.375 -1.020 RESID 76 (P): ----- 0.138 ----- 3.634 -0.560 ----- RESID 77 (G): ----- ----- -0.863 -1.430 ----- ----- RESID 78 (T): -4.754 0.554 0.258 -2.055 2.269 -0.482 RESID 79 (A): 0.663 -0.209 -0.627 2.457 2.161 -0.257 RESID 80 (Y): 2.807 -1.573 0.453 2.470 0.002 0.775 RESID 81 (Q): -0.267 -0.056 1.338 1.809 -0.972 0.868 RESID 82 (S): -1.741 0.012 -1.804 0.982 -0.247 0.420 RESID 83 (F): 0.300 -0.400 -1.057 3.180 0.360 -0.432 RESID 84 (E): -2.259 -0.152 -0.714 -0.959 0.999 -0.011 RESID 85 (Q): -0.226 -0.102 0.705 0.467 0.320 -0.164 RESID 86 (V): 0.092 -0.344 0.342 1.945 0.608 0.794 RESID 87 (V): -2.054 -0.285 -0.187 1.311 -0.088 -0.103 RESID 88 (N): -1.312 -0.499 1.970 -1.213 -1.646 0.095 RESID 89 (E): -0.232 -0.121 -1.582 0.141 0.860 -0.385 RESID 90 (L): 3.007 -0.590 -1.435 0.689 0.367 0.209 RESID 91 (F): -5.552 0.385 1.845 1.748 -0.241 -0.905 RESID 92 (R): 1.640 0.353 0.848 1.717 1.059 -0.005 RESID 93 (D): -4.864 0.306 -0.921 -2.276 -1.141 0.269 RESID 94 (G): 2.785 ----- -2.183 0.365 ----- 0.071 RESID 95 (V): -3.238 -0.293 0.807 0.036 0.587 0.488 RESID 96 (N): -7.407 -1.267 -1.008 0.529 -1.058 -2.402 RESID 97 (W): -6.456 -0.593 0.500 0.339 2.054 -0.932 RESID 98 (G): 1.576 ----- 1.870 1.500 ----- 0.042 RESID 99 (R): -1.231 -0.632 -0.376 1.619 2.131 0.029 RESID 100 (I): 0.392 -0.024 0.044 1.909 -0.191 -0.037 RESID 101 (V): 3.081 -0.536 0.781 2.310 0.066 1.016 RESID 102 (A): -0.441 -1.650 -1.623 -0.576 0.985 0.082 RESID 103 (F): -1.126 -0.402 -0.962 -1.066 -0.473 -0.669 RESID 104 (F): 2.745 -0.801 0.690 4.193 -1.037 -0.352 RESID 105 (S): -2.878 1.166 1.036 2.117 0.517 0.561 RESID 106 (F): 2.044 -0.237 -1.690 0.160 -0.277 0.078 RESID 107 (G): -0.493 ----- 0.647 1.627 ----- -0.098 RESID 108 (G): -2.095 ----- -1.171 1.535 ----- 1.010 RESID 109 (A): 0.478 0.287 2.185 0.954 0.464 0.301 RESID 110 (L): -1.498 -0.039 1.185 0.217 1.613 0.752 RESID 111 (C): 0.638 -0.026 -1.218 1.203 -0.383 0.349 RESID 112 (V): -1.668 0.010 -0.506 0.915 0.458 0.800 RESID 113 (E): 0.018 0.165 -0.870 0.863 1.351 -0.261 RESID 114 (S): -1.747 -0.389 -0.525 1.910 -0.922 0.285 RESID 115 (V): -1.194 -0.162 -2.180 0.324 0.424 -0.328 RESID 116 (D): -0.347 0.114 0.966 0.341 0.573 -0.398 RESID 117 (K): -1.945 0.136 -0.152 -0.250 0.410 0.158 RESID 118 (E): -0.525 0.185 0.482 0.579 -0.387 -0.175 RESID 119 (M): 1.899 0.211 0.267 -0.403 0.503 0.501 RESID 120 (Q): -0.262 -0.211 0.178 1.833 0.685 0.709 RESID 121 (V): 3.180 0.211 0.643 -0.344 0.365 0.381 RESID 122 (L): -4.183 -0.311 -0.923 -0.905 1.560 0.086 RESID 123 (V): 1.473 -0.064 -1.080 0.871 -0.294 0.227 RESID 124 (S): -2.704 -0.307 0.839 0.339 -0.503 0.489 RESID 125 (R): -0.688 -0.430 -3.353 -0.444 -0.880 -0.656 RESID 126 (I): -1.356 0.660 0.951 0.245 0.802 -0.254 RESID 127 (A): -1.173 0.039 0.266 0.684 0.779 -0.092 RESID 128 (A): -1.948 0.112 1.756 0.119 -0.845 -0.313 RESID 129 (W): 5.446 0.083 2.584 -0.056 -0.286 1.722 RESID 130 (M): -3.963 0.054 -0.812 0.423 3.470 0.883 RESID 131 (A): 1.187 -0.214 -0.656 1.298 -0.612 0.822 RESID 132 (T): -2.352 0.023 0.013 -1.282 0.338 0.191 RESID 133 (Y): -0.531 -0.058 1.864 1.724 0.750 -0.484 RESID 134 (L): -0.960 0.102 -0.756 0.787 0.795 0.270 RESID 135 (N): -1.561 -0.120 -0.680 -0.042 0.815 -0.006 RESID 136 (D): -2.885 -0.172 -0.100 -0.297 -0.524 0.125 RESID 137 (H): -2.463 0.135 -1.062 -2.162 -0.124 -0.195 RESID 138 (L): -1.929 0.211 -1.235 -0.846 0.992 -0.329 RESID 139 (E): 0.767 0.352 ----- -0.950 -0.185 -0.129 RESID 140 (P): ----- 0.091 0.948 0.811 -0.443 ----- RESID 141 (W): -1.218 -0.311 1.026 2.185 -0.454 -0.367 RESID 142 (I): 4.498 -0.184 0.412 0.896 1.038 -0.228 RESID 143 (Q): -0.958 -0.075 0.438 0.539 0.500 0.349 RESID 144 (E): -0.352 0.112 -0.538 -0.560 1.356 -0.498 RESID 145 (N): 2.830 -0.293 -1.299 0.744 -1.188 -0.627 RESID 146 (G): -2.072 ----- 2.123 0.909 ----- -0.382 RESID 147 (G): 1.324 ----- -0.904 0.179 ----- 0.991 RESID 148 (W): -3.728 -0.106 0.404 0.497 0.347 0.275 RESID 149 (D): -0.571 0.033 1.388 -0.319 0.477 0.713 RESID 150 (T): 2.432 -0.078 -0.966 0.487 -0.404 0.044 RESID 151 (F): 1.064 -0.543 0.318 1.446 -0.254 -0.938 RESID 152 (V): -0.014 -0.647 1.109 1.817 0.599 0.719 RESID 153 (E): 0.578 -0.142 0.530 0.769 0.519 -0.288 RESID 154 (L): -0.521 0.042 0.960 0.480 2.234 0.740 RESID 155 (Y): -1.184 -0.360 0.829 2.733 1.462 0.179 RESID 156 (G): 1.175 ----- -0.114 1.191 ----- 0.902 RESID 157 (N): 0.143 0.073 -0.959 -0.668 -0.423 0.097 RESID 158 (N): -6.897 0.183 1.086 -3.101 0.678 -0.838 RESID 159 (A): 0.982 0.032 -3.679 -1.032 0.919 0.274 RESID 160 (A): 2.116 -0.061 -1.627 -0.551 -0.263 0.253 RESID 161 (A): -0.464 0.322 -0.993 -1.812 0.822 -0.551 RESID 162 (E): 1.392 0.174 -2.181 -1.378 0.637 -0.204 RESID 163 (S): -0.330 0.120 -1.722 -1.758 0.442 0.448 RESID 164 (R): 1.280 0.216 ----- -1.623 0.531 -0.297 RESID 165 (K): 1.358 0.245 ----- -2.461 0.863 0.026 RESID 166 (G): 3.470 ----- 0.246 -1.219 ----- 0.780 RESID 167 (Q): 0.641 0.153 ----- -1.611 1.135 0.592 RESID 168 (E): 1.152 0.136 ----- -1.066 0.399 0.229 RESID 169 (R): 2.375 0.208 ----- -2.410 1.095 0.825 RESID 170 (L): 5.537 0.009 ----- -0.312 1.465 0.667 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 160 Average Difference: 0.047 +/- 2.653 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 176 Average Difference: 0.008 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 152 Average Difference: 0.009 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 164 Average Difference: -0.278 +/- 1.320 ppm DATA CS_STAT_INFO CB RMS: 0.966 ppm Count: 151 Average Difference: -0.391 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 160 Average Difference: -0.126 +/- 0.540 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.461 -0.086 RESID 3 (Q): C 176.529 176.529 176.923 -0.394 RESID 3 (Q): CA 56.755 56.755 55.936 0.819 RESID 3 (Q): CB 29.317 29.317 28.596 0.721 RESID 4 (S): N 116.817 116.817 115.672 1.145 RESID 4 (S): HA 4.446 4.446 4.164 0.282 RESID 4 (S): C 176.098 176.098 175.067 1.031 RESID 4 (S): CA 59.147 59.147 60.065 -0.918 RESID 4 (S): CB 63.459 63.459 62.364 1.095 RESID 4 (S): H 8.641 8.641 8.280 0.361 RESID 5 (N): N 122.817 122.817 120.975 1.842 RESID 5 (N): HA 4.036 4.036 3.865 0.171 RESID 5 (N): C 176.367 176.367 176.341 0.026 RESID 5 (N): CA 56.222 56.222 54.719 1.502 RESID 5 (N): CB 38.469 38.469 37.458 1.011 RESID 5 (N): H 8.589 8.589 7.550 1.039 RESID 6 (R): N 120.088 120.088 120.746 -0.658 RESID 6 (R): HA 3.920 3.920 3.888 0.032 RESID 6 (R): C 177.286 177.286 177.781 -0.495 RESID 6 (R): CA 59.911 59.911 59.007 0.904 RESID 6 (R): H 8.230 8.230 7.565 0.665 RESID 7 (E): N 117.907 117.907 119.726 -1.819 RESID 7 (E): HA 3.882 3.882 3.823 0.059 RESID 7 (E): C 179.300 179.300 178.846 0.454 RESID 7 (E): CA 59.466 59.466 59.114 0.353 RESID 7 (E): CB 29.693 29.693 28.985 0.708 RESID 7 (E): H 7.975 7.975 7.463 0.512 RESID 8 (L): N 119.766 119.766 117.155 2.611 RESID 8 (L): HA 3.856 3.856 3.847 0.009 RESID 8 (L): C 178.375 178.375 178.370 0.005 RESID 8 (L): CA 58.251 58.251 57.447 0.804 RESID 8 (L): CB 42.104 42.104 40.610 1.494 RESID 8 (L): H 7.749 7.749 7.355 0.394 RESID 9 (V): N 117.742 117.742 117.496 0.246 RESID 9 (V): HA 3.665 3.665 3.485 0.180 RESID 9 (V): C 179.838 179.838 177.652 2.186 RESID 9 (V): CA 67.818 67.818 65.085 2.733 RESID 9 (V): CB 32.498 32.498 31.645 0.853 RESID 9 (V): H 7.716 7.716 7.088 0.628 RESID 10 (V): N 117.760 117.760 121.484 -3.724 RESID 10 (V): HA 2.815 2.815 3.312 -0.497 RESID 10 (V): C 178.668 178.668 177.534 1.134 RESID 10 (V): CA 67.110 67.110 67.378 -0.268 RESID 10 (V): CB 31.467 31.467 31.201 0.266 RESID 10 (V): H 8.426 8.426 8.182 0.244 RESID 11 (D): N 121.135 121.135 119.615 1.520 RESID 11 (D): HA 4.064 4.064 4.025 0.039 RESID 11 (D): C 177.488 177.488 178.248 -0.760 RESID 11 (D): CA 58.996 58.996 57.645 1.351 RESID 11 (D): CB 43.390 43.390 40.661 2.729 RESID 11 (D): H 8.192 8.192 8.238 -0.046 RESID 12 (F): N 120.222 120.222 119.121 1.101 RESID 12 (F): HA 3.963 3.963 4.146 -0.183 RESID 12 (F): C 178.008 178.008 177.327 0.681 RESID 12 (F): CA 63.432 63.432 61.396 2.036 RESID 12 (F): CB 40.081 40.081 39.086 0.995 RESID 12 (F): H 8.246 8.246 7.201 1.045 RESID 13 (L): N 116.847 116.847 119.374 -2.527 RESID 13 (L): HA 3.977 3.977 3.933 0.044 RESID 13 (L): C 179.511 179.511 179.010 0.501 RESID 13 (L): CA 58.421 58.421 58.687 -0.266 RESID 13 (L): CB 41.726 41.726 41.439 0.287 RESID 13 (L): H 8.918 8.918 8.672 0.246 RESID 14 (S): N 114.271 114.271 114.773 -0.502 RESID 14 (S): HA 4.272 4.272 4.275 -0.003 RESID 14 (S): C 177.166 177.166 176.610 0.556 RESID 14 (S): CA 62.926 62.926 61.252 1.675 RESID 14 (S): CB 62.677 62.677 62.801 -0.124 RESID 14 (S): H 8.559 8.559 8.475 0.084 RESID 15 (Y): N 125.292 125.292 121.430 3.862 RESID 15 (Y): HA 4.389 4.389 4.322 0.067 RESID 15 (Y): C 178.269 178.269 176.376 1.893 RESID 15 (Y): CA 60.215 60.215 60.305 -0.090 RESID 15 (Y): CB 38.151 38.151 38.743 -0.592 RESID 15 (Y): H 8.305 8.305 7.830 0.475 RESID 16 (K): N 120.173 120.173 117.484 2.689 RESID 16 (K): HA 3.804 3.804 4.190 -0.386 RESID 16 (K): C 180.415 180.415 179.081 1.334 RESID 16 (K): CA 57.438 57.438 57.423 0.015 RESID 16 (K): CB 30.037 30.037 32.746 -2.709 RESID 16 (K): H 8.264 8.264 7.810 0.454 RESID 17 (L): N 118.800 118.800 120.538 -1.738 RESID 17 (L): HA 4.058 4.058 4.237 -0.179 RESID 17 (L): C 177.105 177.105 178.503 -1.398 RESID 17 (L): CA 58.793 58.793 56.544 2.248 RESID 17 (L): CB 41.425 41.425 40.281 1.144 RESID 17 (L): H 8.693 8.693 8.882 -0.189 RESID 18 (S): N 117.762 117.762 112.972 4.790 RESID 18 (S): HA 4.706 4.706 4.475 0.231 RESID 18 (S): C 178.503 178.503 175.832 2.671 RESID 18 (S): CA 61.704 61.704 59.923 1.781 RESID 18 (S): CB 62.859 62.859 62.896 -0.037 RESID 18 (S): H 8.437 8.437 7.856 0.581 RESID 19 (Q): N 122.817 122.817 118.757 4.060 RESID 19 (Q): HA 4.018 4.018 4.181 -0.163 RESID 19 (Q): C 177.172 177.172 176.885 0.287 RESID 19 (Q): CA 58.499 58.499 57.670 0.828 RESID 19 (Q): CB 28.990 28.990 28.740 0.250 RESID 19 (Q): H 7.652 7.652 7.735 -0.083 RESID 20 (K): N 116.692 116.692 117.586 -0.894 RESID 20 (K): HA 4.425 4.425 4.538 -0.113 RESID 20 (K): C 175.539 175.539 177.049 -1.510 RESID 20 (K): CA 54.153 54.153 55.796 -1.643 RESID 20 (K): CB 32.916 32.916 33.682 -0.766 RESID 20 (K): H 7.266 7.266 7.546 -0.280 RESID 21 (G): N 105.457 105.457 106.346 -0.889 RESID 21 (G): C 174.021 174.021 173.992 0.029 RESID 21 (G): CA 45.456 45.456 45.067 0.389 RESID 21 (G): H 7.589 7.589 7.710 -0.121 RESID 22 (Y): N 119.668 119.668 119.650 0.018 RESID 22 (Y): HA 5.116 5.116 4.915 0.201 RESID 22 (Y): C 175.042 175.042 174.637 0.405 RESID 22 (Y): CA 55.437 55.437 56.555 -1.118 RESID 22 (Y): CB 41.219 41.219 41.950 -0.731 RESID 22 (Y): H 7.842 7.842 8.721 -0.879 RESID 23 (S): N 115.031 115.031 113.963 1.068 RESID 23 (S): HA 4.941 4.941 4.716 0.225 RESID 23 (S): C 174.557 174.557 174.711 -0.154 RESID 23 (S): CA 56.706 56.706 56.033 0.673 RESID 23 (S): CB 65.093 65.093 64.571 0.522 RESID 23 (S): H 8.634 8.634 8.613 0.021 RESID 24 (W): N 127.808 127.808 127.493 0.315 RESID 24 (W): HA 4.297 4.297 4.752 -0.455 RESID 24 (W): C 176.997 176.997 177.419 -0.422 RESID 24 (W): CA 60.593 60.593 59.504 1.089 RESID 24 (W): CB 30.889 30.889 30.404 0.485 RESID 24 (W): H 9.091 9.091 8.831 0.260 RESID 25 (S): N 111.115 111.115 114.985 -3.870 RESID 25 (S): HA 4.079 4.079 3.156 0.923 RESID 25 (S): C 175.305 175.305 175.964 -0.659 RESID 25 (S): CA 60.439 60.439 59.462 0.978 RESID 25 (S): CB 62.973 62.973 62.301 0.672 RESID 25 (S): H 8.301 8.301 7.767 0.534 RESID 26 (Q): N 119.253 119.253 120.197 -0.944 RESID 26 (Q): HA 3.857 3.857 3.840 0.017 RESID 26 (Q): C 176.318 176.318 176.293 0.025 RESID 26 (Q): CA 57.258 57.258 57.480 -0.222 RESID 26 (Q): CB 28.738 28.738 28.434 0.304 RESID 26 (Q): H 7.478 7.478 7.305 0.173 RESID 27 (F): N 115.735 115.735 114.550 1.185 RESID 27 (F): HA 4.603 4.603 4.685 -0.082 RESID 27 (F): C 174.852 174.852 174.045 0.807 RESID 27 (F): CA 56.468 56.468 56.073 0.395 RESID 27 (F): CB 40.305 40.305 39.227 1.078 RESID 27 (F): H 7.221 7.221 7.466 -0.245 RESID 28 (S): N 113.528 113.528 115.105 -1.577 RESID 28 (S): HA 4.088 4.088 4.507 -0.419 RESID 28 (S): C 173.632 173.632 174.041 -0.409 RESID 28 (S): CA 57.445 57.445 56.867 0.578 RESID 28 (S): CB 63.955 63.955 64.727 -0.772 RESID 28 (S): H 7.161 7.161 7.041 0.120 RESID 29 (D): N 122.859 122.859 118.079 4.780 RESID 29 (D): HA 4.590 4.590 4.648 -0.058 RESID 29 (D): C 176.298 176.298 177.541 -1.243 RESID 29 (D): CA 54.109 54.109 55.163 -1.054 RESID 29 (D): CB 41.254 41.254 41.436 -0.182 RESID 29 (D): H 8.356 8.356 8.286 0.070 RESID 30 (V): N 119.305 119.305 120.048 -0.743 RESID 30 (V): HA 4.093 4.093 3.733 0.360 RESID 30 (V): C 176.189 176.189 176.538 -0.349 RESID 30 (V): CA 62.422 62.422 66.394 -3.972 RESID 30 (V): CB 33.194 33.194 30.932 2.262 RESID 30 (V): H 7.967 7.967 7.689 0.278 RESID 31 (E): N 124.780 124.780 117.275 7.505 RESID 31 (E): HA 4.295 4.295 4.495 -0.200 RESID 31 (E): C 176.499 176.499 177.151 -0.652 RESID 31 (E): CA 56.578 56.578 56.612 -0.034 RESID 31 (E): CB 30.343 30.343 29.534 0.809 RESID 31 (E): H 8.548 8.548 8.283 0.265 RESID 32 (E): N 122.420 122.420 120.343 2.077 RESID 32 (E): HA 4.233 4.233 4.096 0.137 RESID 32 (E): C 176.164 176.164 176.990 -0.826 RESID 32 (E): CA 56.665 56.665 59.033 -2.368 RESID 32 (E): CB 30.498 30.498 29.765 0.733 RESID 32 (E): H 8.457 8.457 7.977 0.480 RESID 33 (N): N 119.783 119.783 115.120 4.663 RESID 33 (N): HA 4.689 4.689 4.720 -0.031 RESID 33 (N): C 174.996 174.996 175.459 -0.463 RESID 33 (N): CA 53.396 53.396 54.351 -0.955 RESID 33 (N): CB 38.999 38.999 39.894 -0.895 RESID 33 (N): H 8.529 8.529 7.877 0.652 RESID 34 (R): N 122.217 122.217 121.602 0.615 RESID 34 (R): HA 4.425 4.425 4.448 -0.023 RESID 34 (R): C 176.461 176.461 174.672 1.789 RESID 34 (R): CA 56.149 56.149 55.848 0.301 RESID 34 (R): CB 30.959 30.959 31.529 -0.570 RESID 34 (R): H 8.365 8.365 7.426 0.939 RESID 35 (T): N 115.986 115.986 114.275 1.711 RESID 35 (T): HA 4.328 4.328 4.668 -0.340 RESID 35 (T): C 174.409 174.409 173.649 0.760 RESID 35 (T): CA 62.108 62.108 60.566 1.542 RESID 35 (T): CB 69.854 69.854 69.569 0.285 RESID 35 (T): H 8.300 8.300 8.310 -0.010 RESID 36 (E): N 123.177 123.177 126.315 -3.138 RESID 36 (E): HA 4.311 4.311 4.433 -0.122 RESID 36 (E): C 175.637 175.637 175.837 -0.200 RESID 36 (E): CA 56.354 56.354 56.500 -0.146 RESID 36 (E): CB 30.431 30.431 29.868 0.563 RESID 36 (E): H 8.423 8.423 8.987 -0.564 RESID 37 (A): N 126.240 126.240 123.810 2.430 RESID 37 (A): HA 4.611 4.611 4.590 0.021 RESID 37 (A): CA 50.603 50.603 49.950 0.653 RESID 37 (A): CB 18.656 18.656 18.601 0.055 RESID 37 (A): H 8.321 8.321 8.030 0.291 RESID 38 (P): HA 4.427 4.427 4.344 0.083 RESID 38 (P): C 177.061 177.061 176.964 0.097 RESID 38 (P): CA 63.229 63.229 62.546 0.683 RESID 38 (P): CB 32.216 32.216 32.330 -0.114 RESID 39 (E): N 121.250 121.250 116.744 4.506 RESID 39 (E): HA 4.298 4.298 4.078 0.220 RESID 39 (E): C 177.118 177.118 175.796 1.322 RESID 39 (E): CA 56.993 56.993 57.100 -0.107 RESID 39 (E): CB 30.524 30.524 29.583 0.941 RESID 39 (E): H 8.648 8.648 8.620 0.028 RESID 40 (G): N 110.347 110.347 105.998 4.349 RESID 40 (G): C 174.654 174.654 173.372 1.282 RESID 40 (G): CA 45.645 45.645 44.807 0.838 RESID 40 (G): H 8.533 8.533 7.746 0.787 RESID 41 (T): N 113.025 113.025 116.416 -3.391 RESID 41 (T): HA 4.388 4.388 4.452 -0.064 RESID 41 (T): C 175.573 175.573 175.470 0.103 RESID 41 (T): CA 62.426 62.426 63.461 -1.035 RESID 41 (T): CB 70.005 70.005 69.367 0.638 RESID 41 (T): H 8.229 8.229 8.154 0.075 RESID 42 (E): N 123.335 123.335 119.075 4.260 RESID 42 (E): HA 4.335 4.335 4.399 -0.064 RESID 42 (E): C 177.283 177.283 177.843 -0.560 RESID 42 (E): CA 57.760 57.760 57.764 -0.004 RESID 42 (E): CB 29.844 29.844 30.011 -0.167 RESID 42 (E): H 8.887 8.887 8.691 0.196 RESID 43 (S): N 115.443 115.443 116.278 -0.835 RESID 43 (S): HA 4.417 4.417 4.110 0.307 RESID 43 (S): C 175.798 175.798 175.714 0.084 RESID 43 (S): CA 59.056 59.056 60.124 -1.068 RESID 43 (S): CB 63.783 63.783 62.970 0.813 RESID 43 (S): H 8.468 8.468 8.165 0.303 RESID 44 (E): N 123.106 123.106 123.247 -0.141 RESID 44 (E): HA 3.992 3.992 3.850 0.142 RESID 44 (E): C 177.925 177.925 177.765 0.160 RESID 44 (E): CA 59.108 59.108 59.548 -0.440 RESID 44 (E): CB 29.565 29.565 29.337 0.228 RESID 44 (E): H 8.282 8.282 8.570 -0.288 RESID 45 (A): N 120.850 120.850 120.737 0.113 RESID 45 (A): HA 4.147 4.147 4.156 -0.009 RESID 45 (A): C 180.635 180.635 179.640 0.995 RESID 45 (A): CA 55.241 55.241 55.021 0.220 RESID 45 (A): CB 18.716 18.716 18.250 0.466 RESID 45 (A): H 8.233 8.233 7.815 0.418 RESID 46 (V): N 118.913 118.913 117.815 1.098 RESID 46 (V): HA 3.503 3.503 3.839 -0.336 RESID 46 (V): C 176.771 176.771 177.244 -0.473 RESID 46 (V): CA 66.229 66.229 65.318 0.911 RESID 46 (V): CB 31.865 31.865 31.281 0.584 RESID 46 (V): H 7.548 7.548 7.553 -0.005 RESID 47 (K): N 117.935 117.935 118.113 -0.178 RESID 47 (K): HA 3.737 3.737 3.957 -0.220 RESID 47 (K): C 178.951 178.951 178.602 0.349 RESID 47 (K): CA 59.828 59.828 59.273 0.555 RESID 47 (K): CB 32.573 32.573 31.834 0.739 RESID 47 (K): H 7.456 7.456 8.680 -1.224 RESID 48 (Q): N 116.287 116.287 118.941 -2.654 RESID 48 (Q): HA 3.717 3.717 4.005 -0.288 RESID 48 (Q): C 177.590 177.590 178.359 -0.769 RESID 48 (Q): CA 59.075 59.075 58.318 0.757 RESID 48 (Q): CB 28.165 28.165 28.269 -0.104 RESID 48 (Q): H 8.179 8.179 7.691 0.488 RESID 49 (A): N 120.449 120.449 122.724 -2.275 RESID 49 (A): HA 4.267 4.267 4.458 -0.191 RESID 49 (A): C 179.633 179.633 179.423 0.210 RESID 49 (A): CA 55.095 55.095 54.711 0.384 RESID 49 (A): CB 18.769 18.769 18.824 -0.055 RESID 49 (A): H 7.814 7.814 8.040 -0.226 RESID 50 (L): N 120.427 120.427 119.368 1.059 RESID 50 (L): HA 4.148 4.148 4.172 -0.024 RESID 50 (L): C 179.311 179.311 178.838 0.473 RESID 50 (L): CA 58.647 58.647 57.931 0.716 RESID 50 (L): CB 42.388 42.388 42.035 0.353 RESID 50 (L): H 8.484 8.484 8.022 0.462 RESID 51 (R): N 118.902 118.902 117.419 1.483 RESID 51 (R): HA 3.819 3.819 3.503 0.316 RESID 51 (R): C 178.533 178.533 177.766 0.767 RESID 51 (R): CA 61.065 61.065 58.715 2.350 RESID 51 (R): CB 30.927 30.927 29.052 1.875 RESID 51 (R): H 8.254 8.254 7.613 0.641 RESID 52 (E): N 116.705 116.705 120.950 -4.245 RESID 52 (E): HA 4.174 4.174 4.200 -0.026 RESID 52 (E): C 180.043 180.043 178.740 1.303 RESID 52 (E): CA 59.602 59.602 59.026 0.576 RESID 52 (E): CB 29.710 29.710 29.223 0.487 RESID 52 (E): H 8.004 8.004 7.491 0.513 RESID 53 (A): N 123.844 123.844 121.853 1.991 RESID 53 (A): HA 4.498 4.498 4.135 0.363 RESID 53 (A): C 181.211 181.211 180.139 1.072 RESID 53 (A): CA 55.332 55.332 54.914 0.418 RESID 53 (A): CB 19.172 19.172 18.344 0.828 RESID 53 (A): H 8.902 8.902 8.524 0.378 RESID 54 (G): N 107.440 107.440 106.682 0.758 RESID 54 (G): C 176.292 176.292 175.999 0.293 RESID 54 (G): CA 47.128 47.128 47.175 -0.047 RESID 54 (G): H 9.226 9.226 8.547 0.679 RESID 55 (D): N 124.089 124.089 123.158 0.931 RESID 55 (D): HA 4.554 4.554 4.700 -0.146 RESID 55 (D): C 179.131 179.131 178.648 0.483 RESID 55 (D): CA 57.971 57.971 57.214 0.757 RESID 55 (D): CB 39.803 39.803 41.082 -1.279 RESID 55 (D): H 8.673 8.673 8.231 0.442 RESID 56 (E): N 121.669 121.669 118.384 3.285 RESID 56 (E): HA 4.173 4.173 4.145 0.028 RESID 56 (E): C 178.660 178.660 178.816 -0.156 RESID 56 (E): CA 59.685 59.685 59.138 0.547 RESID 56 (E): CB 29.569 29.569 29.514 0.055 RESID 56 (E): H 8.282 8.282 8.396 -0.114 RESID 57 (F): N 122.187 122.187 120.122 2.065 RESID 57 (F): HA 4.058 4.058 4.419 -0.361 RESID 57 (F): C 176.939 176.939 177.063 -0.124 RESID 57 (F): CA 62.544 62.544 60.698 1.846 RESID 57 (F): CB 40.424 40.424 39.734 0.690 RESID 57 (F): H 8.700 8.700 7.666 1.034 RESID 58 (E): N 118.258 118.258 120.032 -1.774 RESID 58 (E): HA 3.790 3.790 3.835 -0.045 RESID 58 (E): C 177.688 177.688 179.009 -1.321 RESID 58 (E): CA 59.740 59.740 59.830 -0.089 RESID 58 (E): CB 30.006 30.006 29.790 0.216 RESID 58 (E): H 8.695 8.695 8.451 0.244 RESID 59 (L): N 118.684 118.684 116.223 2.461 RESID 59 (L): HA 4.035 4.035 3.962 0.073 RESID 59 (L): C 179.379 179.379 178.719 0.660 RESID 59 (L): CA 58.034 58.034 57.799 0.235 RESID 59 (L): CB 42.266 42.266 40.784 1.482 RESID 59 (L): H 7.941 7.941 7.851 0.090 RESID 60 (R): N 117.228 117.228 118.847 -1.619 RESID 60 (R): HA 3.774 3.774 4.041 -0.267 RESID 60 (R): CA 58.716 58.716 58.884 -0.168 RESID 60 (R): CB 30.428 30.428 29.948 0.480 RESID 60 (R): H 7.587 7.587 7.945 -0.358 RESID 64 (A): N 121.699 121.699 119.747 1.952 RESID 64 (A): HA 4.379 4.379 4.256 0.123 RESID 64 (A): CA 53.756 53.756 53.178 0.578 RESID 64 (A): CB 19.538 19.538 18.968 0.570 RESID 64 (A): H 8.076 8.076 7.831 0.245 RESID 65 (F): N 115.362 115.362 120.050 -4.688 RESID 65 (F): C 176.282 176.282 176.551 -0.269 RESID 65 (F): CB 39.029 39.029 38.988 0.041 RESID 65 (F): H 8.191 8.191 7.475 0.716 RESID 66 (S): N 115.192 115.192 112.625 2.567 RESID 66 (S): HA 4.331 4.331 3.719 0.612 RESID 66 (S): C 175.456 175.456 176.408 -0.952 RESID 66 (S): CA 60.574 60.574 60.839 -0.265 RESID 66 (S): CB 63.361 63.361 62.893 0.468 RESID 66 (S): H 7.835 7.835 7.993 -0.158 RESID 67 (D): N 124.040 124.040 122.530 1.510 RESID 67 (D): HA 4.658 4.658 4.581 0.077 RESID 67 (D): C 177.566 177.566 178.294 -0.728 RESID 67 (D): CA 55.296 55.296 56.289 -0.993 RESID 67 (D): CB 40.578 40.578 41.594 -1.016 RESID 67 (D): H 8.483 8.483 7.840 0.643 RESID 68 (L): N 122.447 122.447 120.084 2.363 RESID 68 (L): HA 4.033 4.033 4.014 0.019 RESID 68 (L): C 179.266 179.266 178.380 0.886 RESID 68 (L): CA 58.413 58.413 57.627 0.786 RESID 68 (L): CB 43.054 43.054 41.014 2.040 RESID 68 (L): H 9.025 9.025 8.350 0.675 RESID 69 (T): N 110.572 110.572 111.551 -0.979 RESID 69 (T): HA 3.824 3.824 4.040 -0.216 RESID 69 (T): C 178.068 178.068 176.666 1.402 RESID 69 (T): CA 66.646 66.646 65.303 1.343 RESID 69 (T): CB 68.124 68.124 68.214 -0.090 RESID 69 (T): H 9.007 9.007 7.732 1.275 RESID 70 (S): N 117.644 117.644 116.224 1.420 RESID 70 (S): HA 4.345 4.345 4.333 0.012 RESID 70 (S): C 178.468 178.468 176.592 1.876 RESID 70 (S): CA 61.140 61.140 60.551 0.589 RESID 70 (S): CB 62.779 62.779 62.918 -0.139 RESID 70 (S): H 7.771 7.771 8.003 -0.232 RESID 71 (Q): N 119.347 119.347 119.931 -0.584 RESID 71 (Q): HA 4.030 4.030 4.141 -0.111 RESID 71 (Q): C 177.013 177.013 177.852 -0.839 RESID 71 (Q): CA 58.318 58.318 58.411 -0.093 RESID 71 (Q): H 7.937 7.937 7.536 0.401 RESID 72 (L): N 115.012 115.012 115.169 -0.157 RESID 72 (L): HA 4.327 4.327 4.257 0.070 RESID 72 (L): CA 54.491 54.491 56.044 -1.553 RESID 72 (L): CB 42.493 42.493 42.825 -0.332 RESID 72 (L): H 7.715 7.715 8.276 -0.561 RESID 73 (H): N 118.079 118.079 115.654 2.425 RESID 73 (H): HA 4.337 4.337 4.246 0.091 RESID 73 (H): C 174.826 174.826 174.507 0.319 RESID 73 (H): CA 56.188 56.188 55.940 0.248 RESID 73 (H): CB 27.203 27.203 27.634 -0.431 RESID 73 (H): H 7.586 7.586 7.537 0.049 RESID 74 (I): N 118.488 118.488 120.455 -1.967 RESID 74 (I): HA 3.878 3.878 3.993 -0.115 RESID 74 (I): C 175.446 175.446 175.908 -0.462 RESID 74 (I): CA 62.196 62.196 62.627 -0.430 RESID 74 (I): CB 37.714 37.714 37.032 0.682 RESID 74 (I): H 8.404 8.404 7.758 0.646 RESID 75 (T): N 115.051 115.051 122.935 -7.884 RESID 75 (T): HA 4.981 4.981 4.648 0.333 RESID 75 (T): CA 59.156 59.156 58.513 0.643 RESID 75 (T): CB 71.031 71.031 69.971 1.060 RESID 75 (T): H 7.299 7.299 7.977 -0.678 RESID 76 (P): HA 4.377 4.377 4.183 0.194 RESID 76 (P): CA 67.039 67.039 63.404 3.635 RESID 76 (P): CB 31.560 31.560 32.081 -0.521 RESID 77 (G): C 175.290 175.290 176.081 -0.791 RESID 77 (G): CA 46.132 46.132 47.532 -1.401 RESID 78 (T): N 108.623 108.623 112.192 -3.569 RESID 78 (T): HA 4.875 4.875 4.225 0.650 RESID 78 (T): C 175.811 175.811 175.853 -0.042 RESID 78 (T): CA 61.607 61.607 62.535 -0.928 RESID 78 (T): CB 69.835 69.835 68.137 1.698 RESID 78 (T): H 7.625 7.625 8.004 -0.379 RESID 79 (A): N 125.564 125.564 125.094 0.470 RESID 79 (A): HA 4.121 4.121 4.262 -0.141 RESID 79 (A): C 177.751 177.751 177.716 0.035 RESID 79 (A): CA 56.441 56.441 53.918 2.523 RESID 79 (A): CB 20.440 20.440 17.942 2.498 RESID 79 (A): H 7.846 7.846 8.252 -0.406 RESID 80 (Y): N 117.955 117.955 118.319 -0.364 RESID 80 (Y): HA 2.830 2.830 4.443 -1.613 RESID 80 (Y): C 176.599 176.599 175.973 0.626 RESID 80 (Y): CA 61.652 61.652 60.496 1.156 RESID 80 (Y): CB 37.164 37.164 38.531 -1.367 RESID 80 (Y): H 8.873 8.873 7.874 0.999 RESID 81 (Q): N 117.800 117.800 115.964 1.836 RESID 81 (Q): HA 3.835 3.835 4.121 -0.286 RESID 81 (Q): C 179.282 179.282 177.926 1.356 RESID 81 (Q): CA 59.293 59.293 57.718 1.575 RESID 81 (Q): CB 28.164 28.164 29.526 -1.362 RESID 81 (Q): H 8.079 8.079 7.598 0.481 RESID 82 (S): N 115.757 115.757 117.394 -1.637 RESID 82 (S): HA 4.281 4.281 4.330 -0.049 RESID 82 (S): C 174.492 174.492 176.035 -1.543 RESID 82 (S): CA 62.989 62.989 61.557 1.432 RESID 82 (S): CB 63.270 63.270 63.535 -0.265 RESID 82 (S): H 7.853 7.853 7.504 0.349 RESID 83 (F): N 122.569 122.569 122.247 0.322 RESID 83 (F): HA 3.929 3.929 4.224 -0.295 RESID 83 (F): C 175.544 175.544 176.524 -0.980 RESID 83 (F): CA 62.815 62.815 57.978 4.837 RESID 83 (F): CB 39.957 39.957 38.950 1.007 RESID 83 (F): H 8.462 8.462 8.793 -0.331 RESID 84 (E): N 117.917 117.917 119.793 -1.876 RESID 84 (E): HA 3.473 3.473 3.434 0.039 RESID 84 (E): C 177.756 177.756 178.472 -0.716 RESID 84 (E): CA 59.323 59.323 60.102 -0.779 RESID 84 (E): CB 30.036 30.036 29.105 0.931 RESID 84 (E): H 8.582 8.582 8.540 0.042 RESID 85 (Q): N 116.900 116.900 117.630 -0.730 RESID 85 (Q): HA 3.862 3.862 3.981 -0.119 RESID 85 (Q): C 179.119 179.119 178.584 0.535 RESID 85 (Q): CA 59.109 59.109 58.471 0.638 RESID 85 (Q): CB 28.635 28.635 28.450 0.185 RESID 85 (Q): H 7.818 7.818 7.796 0.022 RESID 86 (V): N 118.352 118.352 118.398 -0.046 RESID 86 (V): HA 3.218 3.218 3.757 -0.539 RESID 86 (V): C 177.648 177.648 177.867 -0.219 RESID 86 (V): CA 66.665 66.665 65.018 1.647 RESID 86 (V): CB 31.716 31.716 31.094 0.622 RESID 86 (V): H 7.657 7.657 7.149 0.508 RESID 87 (V): N 116.931 116.931 119.926 -2.995 RESID 87 (V): HA 3.153 3.153 3.363 -0.210 RESID 87 (V): C 176.859 176.859 177.205 -0.346 RESID 87 (V): CA 66.671 66.671 65.162 1.509 RESID 87 (V): CB 31.137 31.137 31.150 -0.013 RESID 87 (V): H 7.916 7.916 8.085 -0.169 RESID 88 (N): N 116.208 116.208 117.351 -1.143 RESID 88 (N): HA 4.319 4.319 4.772 -0.453 RESID 88 (N): C 178.461 178.461 176.206 2.255 RESID 88 (N): CA 55.193 55.193 56.690 -1.497 RESID 88 (N): CB 37.556 37.556 39.025 -1.469 RESID 88 (N): H 8.230 8.230 8.216 0.014 RESID 89 (E): N 118.588 118.588 118.044 0.544 RESID 89 (E): HA 4.026 4.026 4.111 -0.085 RESID 89 (E): C 177.343 177.343 178.661 -1.318 RESID 89 (E): CA 58.465 58.465 58.221 0.244 RESID 89 (E): CB 29.973 29.973 28.940 1.033 RESID 89 (E): H 7.160 7.160 7.353 -0.193 RESID 90 (L): N 123.828 123.828 121.065 2.763 RESID 90 (L): HA 3.659 3.659 4.140 -0.481 RESID 90 (L): C 175.771 175.771 177.045 -1.274 RESID 90 (L): CA 57.819 57.819 57.189 0.630 RESID 90 (L): CB 42.350 42.350 41.853 0.497 RESID 90 (L): H 8.101 8.101 7.986 0.115 RESID 91 (F): N 108.652 108.652 114.412 -5.760 RESID 91 (F): HA 5.145 5.145 4.728 0.417 RESID 91 (F): C 177.362 177.362 175.303 2.059 RESID 91 (F): CA 56.742 56.742 55.068 1.674 RESID 91 (F): CB 38.619 38.619 38.790 -0.171 RESID 91 (F): H 6.874 6.874 7.656 -0.782 RESID 92 (R): N 123.523 123.523 121.768 1.755 RESID 92 (R): HA 3.890 3.890 3.449 0.441 RESID 92 (R): C 177.644 177.644 176.819 0.825 RESID 92 (R): CA 60.208 60.208 58.360 1.848 RESID 92 (R): CB 29.894 29.894 29.036 0.858 RESID 92 (R): H 7.316 7.316 7.203 0.113 RESID 93 (D): N 113.434 113.434 116.843 -3.409 RESID 93 (D): HA 4.785 4.785 4.509 0.276 RESID 93 (D): C 175.715 175.715 176.585 -0.870 RESID 93 (D): CA 52.755 52.755 53.956 -1.201 RESID 93 (D): CB 40.286 40.286 41.006 -0.720 RESID 93 (D): H 8.421 8.421 8.180 0.241 RESID 94 (G): N 107.775 107.775 106.143 1.632 RESID 94 (G): C 170.498 170.498 172.477 -1.979 RESID 94 (G): CA 44.900 44.900 44.584 0.316 RESID 94 (G): H 7.223 7.223 7.256 -0.033 RESID 95 (V): N 116.918 116.918 120.170 -3.252 RESID 95 (V): HA 3.629 3.629 3.935 -0.306 RESID 95 (V): C 174.179 174.179 173.871 0.308 RESID 95 (V): CA 61.713 61.713 61.843 -0.130 RESID 95 (V): CB 34.267 34.267 32.538 1.729 RESID 95 (V): H 7.787 7.787 7.707 0.080 RESID 96 (N): N 115.062 115.062 125.010 -9.948 RESID 96 (N): HA 3.972 3.972 5.039 -1.067 RESID 96 (N): C 174.675 174.675 175.876 -1.201 RESID 96 (N): CA 52.336 52.336 52.724 -0.388 RESID 96 (N): CB 39.769 39.769 39.767 0.002 RESID 96 (N): H 6.260 6.260 8.023 -1.763 RESID 97 (W): N 118.322 118.322 124.039 -5.717 RESID 97 (W): HA 3.820 3.820 4.441 -0.621 RESID 97 (W): C 178.521 178.521 177.860 0.661 RESID 97 (W): CA 60.648 60.648 61.240 -0.592 RESID 97 (W): CB 31.880 31.880 29.337 2.543 RESID 97 (W): H 8.209 8.209 8.879 -0.670 RESID 98 (G): N 107.029 107.029 104.668 2.361 RESID 98 (G): C 176.745 176.745 175.499 1.246 RESID 98 (G): CA 47.736 47.736 46.526 1.210 RESID 98 (G): H 8.659 8.659 8.646 0.013 RESID 99 (R): N 120.209 120.209 120.518 -0.309 RESID 99 (R): HA 3.772 3.772 4.025 -0.253 RESID 99 (R): C 177.862 177.862 177.769 0.093 RESID 99 (R): CA 60.009 60.009 57.556 2.453 RESID 99 (R): CB 31.624 31.624 28.769 2.855 RESID 99 (R): H 8.456 8.456 7.872 0.584 RESID 100 (I): N 120.631 120.631 120.116 0.515 RESID 100 (I): HA 3.957 3.957 3.537 0.420 RESID 100 (I): C 177.971 177.971 177.581 0.390 RESID 100 (I): CA 67.558 67.558 65.468 2.090 RESID 100 (I): CB 37.609 37.609 37.673 -0.064 RESID 100 (I): H 7.877 7.877 7.566 0.311 RESID 101 (V): N 122.801 122.801 119.012 3.789 RESID 101 (V): HA 3.428 3.428 3.747 -0.319 RESID 101 (V): C 178.379 178.379 177.216 1.163 RESID 101 (V): CA 68.274 68.274 66.230 2.044 RESID 101 (V): CB 31.354 31.354 31.757 -0.403 RESID 101 (V): H 8.473 8.473 7.373 1.100 RESID 102 (A): N 123.570 123.570 123.182 0.388 RESID 102 (A): HA 2.861 2.861 3.403 -0.542 RESID 102 (A): C 177.551 177.551 178.842 -1.291 RESID 102 (A): CA 55.180 55.180 54.764 0.416 RESID 102 (A): CB 19.385 19.385 17.485 1.900 RESID 102 (A): H 8.161 8.161 7.692 0.469 RESID 103 (F): N 119.592 119.592 119.939 -0.347 RESID 103 (F): HA 3.928 3.928 4.057 -0.129 RESID 103 (F): C 176.397 176.397 177.080 -0.683 RESID 103 (F): CA 61.015 61.015 61.744 -0.729 RESID 103 (F): CB 39.026 39.026 38.968 0.058 RESID 103 (F): H 8.214 8.214 8.419 -0.205 RESID 104 (F): N 119.761 119.761 116.773 2.988 RESID 104 (F): HA 3.392 3.392 4.122 -0.730 RESID 104 (F): C 177.642 177.642 177.474 0.168 RESID 104 (F): CA 63.021 63.021 58.815 4.206 RESID 104 (F): CB 37.279 37.279 37.908 -0.629 RESID 104 (F): H 8.273 8.273 7.786 0.487 RESID 105 (S): N 114.438 114.438 116.472 -2.034 RESID 105 (S): HA 4.451 4.451 3.195 1.256 RESID 105 (S): C 177.361 177.361 176.569 0.792 RESID 105 (S): CA 63.513 63.513 61.821 1.692 RESID 105 (S): CB 63.541 63.541 63.154 0.387 RESID 105 (S): H 8.561 8.561 8.128 0.433 RESID 106 (F): N 123.952 123.952 121.097 2.855 RESID 106 (F): HA 4.243 4.243 4.455 -0.212 RESID 106 (F): C 175.910 175.910 177.383 -1.473 RESID 106 (F): CA 60.766 60.766 60.194 0.572 RESID 106 (F): CB 39.252 39.252 39.529 -0.277 RESID 106 (F): H 9.080 9.080 8.907 0.173 RESID 107 (G): N 106.596 106.596 107.227 -0.631 RESID 107 (G): C 176.343 176.343 175.733 0.610 RESID 107 (G): CA 48.122 48.122 46.508 1.613 RESID 107 (G): H 8.066 8.066 8.014 0.052 RESID 108 (G): N 107.141 107.141 108.926 -1.785 RESID 108 (G): C 174.278 174.278 175.491 -1.213 RESID 108 (G): CA 47.982 47.982 46.262 1.720 RESID 108 (G): H 8.920 8.920 8.139 0.781 RESID 109 (A): N 124.542 124.542 124.553 -0.011 RESID 109 (A): HA 4.177 4.177 3.947 0.230 RESID 109 (A): C 180.616 180.616 178.777 1.839 RESID 109 (A): CA 55.013 55.013 54.406 0.607 RESID 109 (A): CB 18.530 18.530 18.297 0.233 RESID 109 (A): H 8.203 8.203 7.774 0.429 RESID 110 (L): N 118.736 118.736 120.283 -1.547 RESID 110 (L): HA 3.827 3.827 4.140 -0.313 RESID 110 (L): C 179.522 179.522 178.432 1.090 RESID 110 (L): CA 57.497 57.497 57.572 -0.075 RESID 110 (L): CB 42.141 42.141 41.558 0.583 RESID 110 (L): H 8.374 8.374 7.778 0.596 RESID 111 (C): N 119.289 119.289 118.357 0.932 RESID 111 (C): HA 3.768 3.768 3.839 -0.071 RESID 111 (C): C 175.619 175.619 176.512 -0.893 RESID 111 (C): CA 64.636 64.636 64.099 0.537 RESID 111 (C): CB 26.766 26.766 27.118 -0.352 RESID 111 (C): H 8.229 8.229 7.741 0.488 RESID 112 (V): N 118.073 118.073 119.242 -1.169 RESID 112 (V): HA 3.404 3.404 3.429 -0.025 RESID 112 (V): C 177.553 177.553 177.839 -0.286 RESID 112 (V): CA 67.345 67.345 66.650 0.695 RESID 112 (V): CB 32.017 32.017 31.698 0.319 RESID 112 (V): H 7.997 7.997 7.366 0.631 RESID 113 (E): N 119.385 119.385 120.081 -0.696 RESID 113 (E): HA 4.131 4.131 3.811 0.320 RESID 113 (E): C 178.344 178.344 179.172 -0.828 RESID 113 (E): CA 59.523 59.523 59.707 -0.184 RESID 113 (E): CB 29.702 29.702 29.093 0.609 RESID 113 (E): H 8.224 8.224 8.512 -0.288 RESID 114 (S): N 113.849 113.849 114.869 -1.020 RESID 114 (S): HA 3.837 3.837 4.222 -0.385 RESID 114 (S): C 175.558 175.558 176.153 -0.595 RESID 114 (S): CA 63.694 63.694 61.703 1.991 RESID 114 (S): CB 62.035 62.035 63.102 -1.067 RESID 114 (S): H 7.843 7.843 7.965 -0.122 RESID 115 (V): N 121.112 121.112 122.175 -1.063 RESID 115 (V): HA 3.165 3.165 3.381 -0.216 RESID 115 (V): C 175.578 175.578 177.783 -2.205 RESID 115 (V): CA 66.823 66.823 66.350 0.473 RESID 115 (V): CB 31.518 31.518 31.285 0.233 RESID 115 (V): H 7.258 7.258 7.952 -0.694 RESID 116 (D): N 122.079 122.079 121.554 0.525 RESID 116 (D): HA 4.394 4.394 4.247 0.147 RESID 116 (D): C 177.940 177.940 176.835 1.105 RESID 116 (D): CA 57.524 57.524 57.098 0.426 RESID 116 (D): CB 41.438 41.438 40.943 0.495 RESID 116 (D): H 8.130 8.130 8.477 -0.347 RESID 117 (K): N 115.679 115.679 117.738 -2.059 RESID 117 (K): HA 4.457 4.457 4.277 0.180 RESID 117 (K): C 175.154 175.154 175.718 -0.564 RESID 117 (K): CA 55.119 55.119 54.982 0.137 RESID 117 (K): CB 31.742 31.742 31.243 0.499 RESID 117 (K): H 7.784 7.784 7.577 0.207 RESID 118 (E): N 113.466 113.466 114.493 -1.027 RESID 118 (E): HA 4.017 4.017 3.817 0.200 RESID 118 (E): C 176.099 176.099 175.611 0.488 RESID 118 (E): CA 58.048 58.048 57.642 0.406 RESID 118 (E): CB 26.576 26.576 26.665 -0.089 RESID 118 (E): H 7.853 7.853 7.871 -0.018 RESID 119 (M): N 119.276 119.276 117.798 1.478 RESID 119 (M): HA 4.835 4.835 4.595 0.240 RESID 119 (M): C 176.788 176.788 176.298 0.490 RESID 119 (M): CA 53.897 53.897 54.484 -0.587 RESID 119 (M): CB 33.223 33.223 32.759 0.464 RESID 119 (M): H 8.730 8.730 8.206 0.524 RESID 120 (Q): N 119.394 119.394 119.235 0.159 RESID 120 (Q): HA 3.458 3.458 3.762 -0.304 RESID 120 (Q): C 177.221 177.221 177.121 0.100 RESID 120 (Q): CA 60.119 60.119 58.364 1.755 RESID 120 (Q): CB 27.740 27.740 26.800 0.940 RESID 120 (Q): H 8.922 8.922 8.246 0.676 RESID 121 (V): N 118.291 118.291 114.328 3.963 RESID 121 (V): HA 4.065 4.065 3.967 0.098 RESID 121 (V): C 177.440 177.440 176.496 0.944 RESID 121 (V): CA 63.567 63.567 63.743 -0.176 RESID 121 (V): CB 31.508 31.508 31.258 0.250 RESID 121 (V): H 7.959 7.959 7.574 0.385 RESID 122 (L): N 116.050 116.050 120.280 -4.230 RESID 122 (L): HA 3.890 3.890 4.371 -0.481 RESID 122 (L): C 177.909 177.909 178.619 -0.710 RESID 122 (L): CA 55.921 55.921 56.297 -0.376 RESID 122 (L): CB 41.909 41.909 40.241 1.668 RESID 122 (L): H 8.003 8.003 7.897 0.106 RESID 123 (V): N 119.994 119.994 120.956 -0.962 RESID 123 (V): HA 3.343 3.343 3.560 -0.217 RESID 123 (V): C 176.881 176.881 178.132 -1.251 RESID 123 (V): CA 68.195 68.195 67.545 0.650 RESID 123 (V): CB 31.126 31.126 31.253 -0.127 RESID 123 (V): H 7.433 7.433 7.225 0.208 RESID 124 (S): N 110.534 110.534 113.504 -2.970 RESID 124 (S): HA 3.924 3.924 4.275 -0.351 RESID 124 (S): C 177.355 177.355 176.760 0.595 RESID 124 (S): CA 61.195 61.195 61.184 0.011 RESID 124 (S): CB 62.466 62.466 62.668 -0.202 RESID 124 (S): H 8.579 8.579 8.232 0.347 RESID 125 (R): N 121.901 121.901 122.292 -0.391 RESID 125 (R): HA 3.604 3.604 3.922 -0.318 RESID 125 (R): C 175.053 175.053 178.712 -3.659 RESID 125 (R): CA 58.541 58.541 59.702 -1.161 RESID 125 (R): CB 29.283 29.283 30.161 -0.878 RESID 125 (R): H 6.537 6.537 7.375 -0.838 RESID 126 (I): N 118.185 118.185 120.051 -1.866 RESID 126 (I): HA 2.754 2.754 3.787 -1.033 RESID 126 (I): C 177.944 177.944 177.923 0.021 RESID 126 (I): CA 65.013 65.013 65.773 -0.760 RESID 126 (I): CB 38.037 38.037 37.622 0.415 RESID 126 (I): H 8.138 8.138 8.716 -0.578 RESID 127 (A): N 118.582 118.582 121.338 -2.756 RESID 127 (A): HA 3.847 3.847 4.024 -0.177 RESID 127 (A): C 179.165 179.165 179.391 -0.226 RESID 127 (A): CA 55.139 55.139 54.950 0.189 RESID 127 (A): CB 18.756 18.756 18.097 0.659 RESID 127 (A): H 7.372 7.372 7.737 -0.365 RESID 128 (A): N 120.589 120.589 122.446 -1.857 RESID 128 (A): HA 4.181 4.181 3.929 0.252 RESID 128 (A): C 180.820 180.820 179.267 1.553 RESID 128 (A): CA 55.222 55.222 55.038 0.184 RESID 128 (A): CB 17.855 17.855 18.140 -0.285 RESID 128 (A): H 7.119 7.119 7.873 -0.754 RESID 129 (W): N 121.711 121.711 118.159 3.552 RESID 129 (W): HA 4.743 4.743 4.346 0.397 RESID 129 (W): C 181.445 181.445 179.295 2.150 RESID 129 (W): CA 57.997 57.997 59.644 -1.647 RESID 129 (W): CB 28.592 28.592 28.986 -0.394 RESID 129 (W): H 8.934 8.934 8.144 0.790 RESID 130 (M): N 117.930 117.930 119.936 -2.006 RESID 130 (M): HA 4.382 4.382 4.752 -0.370 RESID 130 (M): C 177.758 177.758 178.754 -0.996 RESID 130 (M): CA 60.286 60.286 60.129 0.157 RESID 130 (M): CB 35.403 35.403 32.944 2.459 RESID 130 (M): H 9.051 9.051 8.900 0.151 RESID 131 (A): N 121.765 121.765 121.558 0.207 RESID 131 (A): HA 4.042 4.042 4.273 -0.231 RESID 131 (A): C 179.025 179.025 179.688 -0.663 RESID 131 (A): CA 56.362 56.362 55.215 1.147 RESID 131 (A): CB 17.704 17.704 18.269 -0.565 RESID 131 (A): H 8.563 8.563 8.047 0.516 RESID 132 (T): N 115.132 115.132 117.242 -2.110 RESID 132 (T): HA 4.081 4.081 4.012 0.069 RESID 132 (T): C 176.164 176.164 176.197 -0.033 RESID 132 (T): CA 67.292 67.292 67.656 -0.364 RESID 132 (T): CB 69.246 69.246 68.992 0.254 RESID 132 (T): H 8.756 8.756 8.311 0.445 RESID 133 (Y): N 122.937 122.937 123.403 -0.466 RESID 133 (Y): HA 4.181 4.181 4.261 -0.080 RESID 133 (Y): C 179.166 179.166 177.281 1.885 RESID 133 (Y): CA 63.809 63.809 61.995 1.814 RESID 133 (Y): CB 39.222 39.222 38.423 0.799 RESID 133 (Y): H 8.286 8.286 8.162 0.124 RESID 134 (L): N 119.448 119.448 120.893 -1.445 RESID 134 (L): HA 3.861 3.861 3.930 -0.069 RESID 134 (L): C 177.704 177.704 178.622 -0.918 RESID 134 (L): CA 59.294 59.294 57.839 1.455 RESID 134 (L): CB 42.794 42.794 41.631 1.163 RESID 134 (L): H 8.719 8.719 8.620 0.099 RESID 135 (N): N 116.570 116.570 116.834 -0.264 RESID 135 (N): HA 4.351 4.351 4.452 -0.101 RESID 135 (N): C 176.527 176.527 177.154 -0.627 RESID 135 (N): CA 56.669 56.669 56.884 -0.215 RESID 135 (N): CB 39.248 39.248 38.440 0.808 RESID 135 (N): H 8.496 8.496 8.830 -0.334 RESID 136 (D): N 115.542 115.542 117.241 -1.699 RESID 136 (D): HA 4.359 4.359 4.544 -0.185 RESID 136 (D): C 177.386 177.386 177.718 -0.332 RESID 136 (D): CA 56.382 56.382 56.395 -0.013 RESID 136 (D): CB 40.841 40.841 41.861 -1.020 RESID 136 (D): H 8.573 8.573 8.422 0.151 RESID 137 (H): N 113.432 113.432 117.202 -3.770 RESID 137 (H): HA 4.582 4.582 4.436 0.146 RESID 137 (H): C 175.878 175.878 177.076 -1.198 RESID 137 (H): CA 56.628 56.628 58.758 -2.130 RESID 137 (H): CB 30.913 30.913 31.223 -0.310 RESID 137 (H): H 7.957 7.957 7.999 -0.042 RESID 138 (L): N 117.772 117.772 120.892 -3.120 RESID 138 (L): HA 4.454 4.454 4.152 0.302 RESID 138 (L): C 177.099 177.099 178.329 -1.230 RESID 138 (L): CA 55.938 55.938 56.699 -0.761 RESID 138 (L): CB 43.158 43.158 41.745 1.413 RESID 138 (L): H 7.235 7.235 7.672 -0.437 RESID 139 (E): N 121.781 121.781 119.992 1.789 RESID 139 (E): HA 4.278 4.278 3.935 0.343 RESID 139 (E): CA 60.970 60.970 62.107 -1.137 RESID 139 (E): CB 27.733 27.733 28.161 -0.428 RESID 139 (E): H 8.691 8.691 8.683 0.008 RESID 140 (P): HA 4.213 4.213 4.197 0.016 RESID 140 (P): C 179.202 179.202 178.617 0.585 RESID 140 (P): CA 66.515 66.515 65.723 0.792 RESID 140 (P): CB 30.826 30.826 31.352 -0.525 RESID 141 (W): N 117.988 117.988 118.746 -0.758 RESID 141 (W): HA 3.845 3.845 4.342 -0.497 RESID 141 (W): C 179.330 179.330 178.685 0.645 RESID 141 (W): CA 62.305 62.305 60.245 2.060 RESID 141 (W): CB 28.901 28.901 29.561 -0.659 RESID 141 (W): H 7.126 7.126 7.488 -0.362 RESID 142 (I): N 122.780 122.780 118.993 3.787 RESID 142 (I): HA 2.866 2.866 3.611 -0.745 RESID 142 (I): C 179.071 179.071 178.478 0.593 RESID 142 (I): CA 66.268 66.268 65.543 0.725 RESID 142 (I): CB 38.412 38.412 37.593 0.819 RESID 142 (I): H 8.451 8.451 8.665 -0.214 RESID 143 (Q): N 116.654 116.654 116.618 0.036 RESID 143 (Q): HA 3.921 3.921 3.963 -0.042 RESID 143 (Q): C 179.269 179.269 179.132 0.137 RESID 143 (Q): CA 58.567 58.567 58.508 0.059 RESID 143 (Q): CB 28.166 28.166 27.717 0.449 RESID 143 (Q): H 8.579 8.579 7.897 0.682 RESID 144 (E): N 119.086 119.086 118.935 0.151 RESID 144 (E): HA 4.118 4.118 4.084 0.034 RESID 144 (E): C 176.687 176.687 177.157 -0.470 RESID 144 (E): CA 57.752 57.752 58.439 -0.687 RESID 144 (E): CB 30.029 30.029 28.718 1.311 RESID 144 (E): H 7.515 7.515 7.730 -0.215 RESID 145 (N): N 117.324 117.324 113.702 3.622 RESID 145 (N): HA 4.480 4.480 4.793 -0.313 RESID 145 (N): C 173.814 173.814 175.201 -1.387 RESID 145 (N): CA 53.672 53.672 53.185 0.487 RESID 145 (N): CB 38.365 38.365 39.785 -1.420 RESID 145 (N): H 7.157 7.157 7.991 -0.834 RESID 146 (G): N 105.257 105.257 106.207 -0.950 RESID 146 (G): C 176.096 176.096 173.893 2.203 RESID 146 (G): CA 45.781 45.781 44.821 0.960 RESID 146 (G): H 7.477 7.477 7.571 -0.094 RESID 147 (G): N 108.817 108.817 107.416 1.401 RESID 147 (G): C 173.415 173.415 174.675 -1.260 RESID 147 (G): CA 44.737 44.737 44.502 0.235 RESID 147 (G): H 8.591 8.591 7.702 0.889 RESID 148 (W): N 118.448 118.448 121.555 -3.107 RESID 148 (W): HA 4.475 4.475 4.312 0.163 RESID 148 (W): C 178.505 178.505 177.590 0.915 RESID 148 (W): CA 60.582 60.582 60.893 -0.311 RESID 148 (W): CB 29.869 29.869 29.489 0.379 RESID 148 (W): H 8.760 8.760 8.756 0.004 RESID 149 (D): N 118.019 118.019 119.011 -0.992 RESID 149 (D): HA 4.447 4.447 4.459 -0.012 RESID 149 (D): C 179.704 179.704 178.294 1.410 RESID 149 (D): CA 57.923 57.923 58.681 -0.758 RESID 149 (D): CB 40.560 40.560 39.764 0.796 RESID 149 (D): H 8.884 8.884 8.880 0.004 RESID 150 (T): N 117.895 117.895 115.946 1.949 RESID 150 (T): HA 4.013 4.013 4.504 -0.491 RESID 150 (T): C 174.999 174.999 176.707 -1.708 RESID 150 (T): CA 66.716 66.716 66.123 0.593 RESID 150 (T): CB 68.405 68.405 68.586 -0.181 RESID 150 (T): H 7.629 7.629 8.607 -0.978 RESID 151 (F): N 122.344 122.344 119.305 3.039 RESID 151 (F): HA 3.122 3.122 5.013 -1.891 RESID 151 (F): C 176.998 176.998 177.927 -0.929 RESID 151 (F): CA 62.525 62.525 62.053 0.472 RESID 151 (F): CB 38.307 38.307 38.137 0.170 RESID 151 (F): H 6.603 6.603 8.258 -1.655 RESID 152 (V): N 118.294 118.294 119.187 -0.893 RESID 152 (V): HA 3.101 3.101 4.051 -0.950 RESID 152 (V): C 178.490 178.490 177.592 0.898 RESID 152 (V): CA 67.028 67.028 65.469 1.560 RESID 152 (V): CB 31.872 31.872 31.832 0.039 RESID 152 (V): H 8.111 8.111 7.751 0.360 RESID 153 (E): N 121.030 121.030 120.794 0.236 RESID 153 (E): HA 3.919 3.919 4.112 -0.193 RESID 153 (E): C 178.373 178.373 177.759 0.614 RESID 153 (E): CA 59.578 59.578 59.285 0.293 RESID 153 (E): CB 29.661 29.661 29.574 0.087 RESID 153 (E): H 7.620 7.620 8.259 -0.639 RESID 154 (L): N 116.604 116.604 117.360 -0.756 RESID 154 (L): HA 4.047 4.047 4.284 -0.237 RESID 154 (L): C 178.629 178.629 178.226 0.403 RESID 154 (L): CA 56.711 56.711 56.444 0.267 RESID 154 (L): CB 44.812 44.812 43.220 1.592 RESID 154 (L): H 7.638 7.638 7.401 0.237 RESID 155 (Y): N 114.594 114.594 117.687 -3.093 RESID 155 (Y): HA 4.191 4.191 4.863 -0.672 RESID 155 (Y): C 176.318 176.318 176.042 0.276 RESID 155 (Y): CA 59.639 59.639 57.363 2.276 RESID 155 (Y): CB 39.265 39.265 39.245 0.020 RESID 155 (Y): H 8.410 8.410 8.863 -0.453 RESID 156 (G): N 109.181 109.181 108.076 1.105 RESID 156 (G): C 173.651 173.651 173.831 -0.180 RESID 156 (G): CA 45.568 45.568 44.578 0.991 RESID 156 (G): H 8.291 8.291 7.638 0.653 RESID 157 (N): N 118.723 118.723 119.942 -1.219 RESID 157 (N): HA 4.643 4.643 4.534 0.109 RESID 157 (N): C 175.375 175.375 176.233 -0.858 RESID 157 (N): CA 53.565 53.565 54.117 -0.552 RESID 157 (N): CB 38.873 38.873 38.904 -0.030 RESID 157 (N): H 8.696 8.696 8.715 -0.019 RESID 158 (N): N 119.472 119.472 124.251 -4.779 RESID 158 (N): HA 4.646 4.646 4.663 -0.017 RESID 158 (N): C 178.083 178.083 175.815 2.268 RESID 158 (N): CA 53.748 53.748 53.792 -0.044 RESID 158 (N): CB 39.095 39.095 38.273 0.822 RESID 158 (N): H 8.624 8.624 8.650 -0.026 RESID 159 (A): N 123.431 123.431 124.030 -0.599 RESID 159 (A): HA 4.169 4.169 4.019 0.150 RESID 159 (A): C 175.014 175.014 178.772 -3.758 RESID 159 (A): CA 53.813 53.813 55.104 -1.291 RESID 159 (A): CB 19.155 19.155 18.298 0.857 RESID 159 (A): H 8.122 8.122 7.720 0.402 RESID 160 (A): N 121.756 121.756 119.549 2.207 RESID 160 (A): HA 4.244 4.244 4.041 0.203 RESID 160 (A): C 177.689 177.689 179.074 -1.385 RESID 160 (A): CA 53.292 53.292 54.678 -1.386 RESID 160 (A): CB 18.921 18.921 18.094 0.827 RESID 160 (A): H 8.267 8.267 8.331 -0.064 RESID 161 (A): N 122.470 122.470 121.610 0.860 RESID 161 (A): HA 4.182 4.182 3.938 0.244 RESID 161 (A): C 178.467 178.467 179.929 -1.462 RESID 161 (A): CA 53.662 53.662 55.146 -1.484 RESID 161 (A): CB 19.216 19.216 18.335 0.881 RESID 161 (A): H 8.016 8.016 8.182 -0.166 RESID 162 (E): N 118.796 118.796 117.231 1.565 RESID 162 (E): HA 4.175 4.175 3.941 0.234 RESID 162 (E): C 177.015 177.015 178.923 -1.908 RESID 162 (E): CA 57.700 57.700 58.918 -1.218 RESID 162 (E): CB 29.955 29.955 29.158 0.797 RESID 162 (E): H 8.317 8.317 8.516 -0.199 RESID 163 (S): N 115.527 115.527 117.105 -1.578 RESID 163 (S): HA 4.379 4.379 4.184 0.195 RESID 163 (S): C 174.861 174.861 176.767 -1.906 RESID 163 (S): CA 59.413 59.413 61.276 -1.863 RESID 163 (S): CB 63.569 63.569 63.108 0.461 RESID 163 (S): H 8.153 8.153 7.947 0.206 RESID 164 (R): N 122.191 122.191 118.927 3.264 RESID 164 (R): HA 4.324 4.324 4.264 0.060 RESID 164 (R): CA 56.755 56.755 57.209 -0.454 RESID 164 (R): CB 30.636 30.636 29.916 0.720 RESID 164 (R): H 8.052 8.052 8.354 -0.302 RESID 165 (K): N 121.375 121.375 119.226 2.149 RESID 165 (K): HA 4.254 4.254 4.208 0.046 RESID 165 (K): CA 57.334 57.334 58.702 -1.368 RESID 165 (K): CB 32.996 32.996 32.725 0.271 RESID 165 (K): H 8.153 8.153 7.623 0.530 RESID 166 (G): N 109.574 109.574 106.261 3.313 RESID 166 (G): C 176.210 176.210 176.712 -0.502 RESID 166 (G): CA 45.768 45.768 46.759 -0.991 RESID 166 (G): H 8.467 8.467 8.282 0.185 RESID 167 (Q): N 119.816 119.816 119.555 0.261 RESID 167 (Q): HA 4.315 4.315 4.061 0.254 RESID 167 (Q): CA 56.242 56.242 58.163 -1.921 RESID 167 (Q): CB 29.532 29.532 28.222 1.310 RESID 167 (Q): H 8.156 8.156 7.822 0.334 RESID 168 (E): N 121.814 121.814 120.324 1.490 RESID 168 (E): HA 4.221 4.221 4.093 0.128 RESID 168 (E): CA 57.379 57.379 57.680 -0.301 RESID 168 (E): CB 30.090 30.090 29.270 0.820 RESID 168 (E): H 8.551 8.551 8.079 0.472 RESID 169 (R): N 121.365 121.365 118.710 2.655 RESID 169 (R): HA 4.424 4.424 4.094 0.330 RESID 169 (R): CA 56.261 56.261 58.476 -2.215 RESID 169 (R): CB 30.948 30.948 29.887 1.061 RESID 169 (R): H 8.300 8.300 7.397 0.903 RESID 170 (L): N 123.133 123.133 119.206 3.927 RESID 170 (L): HA 4.305 4.305 4.127 0.178 RESID 170 (L): CA 55.390 55.390 55.556 -0.166 RESID 170 (L): CB 42.448 42.448 42.559 -0.111 RESID 170 (L): H 8.194 8.194 7.384 0.810 N HA C CA CB H RESID 4 (S): 1.145 0.282 1.031 -0.918 1.095 0.361 RESID 5 (N): 1.842 0.171 0.026 1.502 1.011 1.039 RESID 6 (R): -0.658 0.032 -0.495 0.904 ----- 0.665 RESID 7 (E): -1.819 0.059 0.454 0.353 0.708 0.512 RESID 8 (L): 2.611 0.009 0.005 0.804 1.494 0.394 RESID 9 (V): 0.246 0.180 2.186 2.733 0.853 0.628 RESID 10 (V): -3.724 -0.497 1.134 -0.268 0.266 0.244 RESID 11 (D): 1.520 0.039 -0.760 1.351 2.729 -0.046 RESID 12 (F): 1.101 -0.183 0.681 2.036 0.995 1.045 RESID 13 (L): -2.527 0.044 0.501 -0.266 0.287 0.246 RESID 14 (S): -0.502 -0.003 0.556 1.675 -0.124 0.084 RESID 15 (Y): 3.862 0.067 1.893 -0.090 -0.592 0.475 RESID 16 (K): 2.689 -0.386 1.334 0.015 -2.709 0.454 RESID 17 (L): -1.738 -0.179 -1.398 2.248 1.144 -0.189 RESID 18 (S): 4.790 0.231 2.671 1.781 -0.037 0.581 RESID 19 (Q): 4.060 -0.163 0.287 0.828 0.250 -0.083 RESID 20 (K): -0.894 -0.113 -1.510 -1.643 -0.766 -0.280 RESID 21 (G): -0.889 ----- 0.029 0.389 ----- -0.121 RESID 22 (Y): 0.018 0.201 0.405 -1.118 -0.731 -0.879 RESID 23 (S): 1.068 0.225 -0.154 0.673 0.522 0.021 RESID 24 (W): 0.315 -0.455 -0.422 1.089 0.485 0.260 RESID 25 (S): -3.870 0.923 -0.659 0.978 0.672 0.534 RESID 26 (Q): -0.944 0.017 0.025 -0.222 0.304 0.173 RESID 27 (F): 1.185 -0.082 0.807 0.395 1.078 -0.245 RESID 28 (S): -1.577 -0.419 -0.409 0.578 -0.772 0.120 RESID 29 (D): 4.780 -0.058 -1.243 -1.054 -0.182 0.070 RESID 30 (V): -0.743 0.360 -0.349 -3.972 2.262 0.278 RESID 31 (E): 7.505 -0.200 -0.652 -0.034 0.809 0.265 RESID 32 (E): 2.077 0.137 -0.826 -2.368 0.733 0.480 RESID 33 (N): 4.663 -0.031 -0.463 -0.955 -0.895 0.652 RESID 34 (R): 0.615 -0.023 1.789 0.301 -0.570 0.939 RESID 35 (T): 1.711 -0.340 0.760 1.542 0.285 -0.010 RESID 36 (E): -3.138 -0.122 -0.200 -0.146 0.563 -0.564 RESID 37 (A): 2.430 0.021 ----- 0.653 0.055 0.291 RESID 38 (P): ----- 0.083 0.097 0.683 -0.114 ----- RESID 39 (E): 4.506 0.220 1.322 -0.107 0.941 0.028 RESID 40 (G): 4.349 ----- 1.282 0.838 ----- 0.787 RESID 41 (T): -3.391 -0.064 0.103 -1.035 0.638 0.075 RESID 42 (E): 4.260 -0.064 -0.560 -0.004 -0.167 0.196 RESID 43 (S): -0.835 0.307 0.084 -1.068 0.813 0.303 RESID 44 (E): -0.141 0.142 0.160 -0.440 0.228 -0.288 RESID 45 (A): 0.113 -0.009 0.995 0.220 0.466 0.418 RESID 46 (V): 1.098 -0.336 -0.473 0.911 0.584 -0.005 RESID 47 (K): -0.178 -0.220 0.349 0.555 0.739 -1.224 RESID 48 (Q): -2.654 -0.288 -0.769 0.757 -0.104 0.488 RESID 49 (A): -2.275 -0.191 0.210 0.384 -0.055 -0.226 RESID 50 (L): 1.059 -0.024 0.473 0.716 0.353 0.462 RESID 51 (R): 1.483 0.316 0.767 2.350 1.875 0.641 RESID 52 (E): -4.245 -0.026 1.303 0.576 0.487 0.513 RESID 53 (A): 1.991 0.363 1.072 0.418 0.828 0.378 RESID 54 (G): 0.758 ----- 0.293 -0.047 ----- 0.679 RESID 55 (D): 0.931 -0.146 0.483 0.757 -1.279 0.442 RESID 56 (E): 3.285 0.028 -0.156 0.547 0.055 -0.114 RESID 57 (F): 2.065 -0.361 -0.124 1.846 0.690 1.034 RESID 58 (E): -1.774 -0.045 -1.321 -0.089 0.216 0.244 RESID 59 (L): 2.461 0.073 0.660 0.235 1.482 0.090 RESID 60 (R): -1.619 -0.267 ----- -0.168 0.480 -0.358 RESID 64 (A): 1.952 0.123 ----- 0.578 0.570 0.245 RESID 65 (F): -4.688 ----- -0.269 ----- 0.041 0.716 RESID 66 (S): 2.567 0.612 -0.952 -0.265 0.468 -0.158 RESID 67 (D): 1.510 0.077 -0.728 -0.993 -1.016 0.643 RESID 68 (L): 2.363 0.019 0.886 0.786 2.040 0.675 RESID 69 (T): -0.979 -0.216 1.402 1.343 -0.090 1.275 RESID 70 (S): 1.420 0.012 1.876 0.589 -0.139 -0.232 RESID 71 (Q): -0.584 -0.111 -0.839 -0.093 ----- 0.401 RESID 72 (L): -0.157 0.070 ----- -1.553 -0.332 -0.561 RESID 73 (H): 2.425 0.091 0.319 0.248 -0.431 0.049 RESID 74 (I): -1.967 -0.115 -0.462 -0.430 0.682 0.646 RESID 75 (T): -7.884 0.333 ----- 0.643 1.060 -0.678 RESID 76 (P): ----- 0.194 ----- 3.635 -0.521 ----- RESID 77 (G): ----- ----- -0.791 -1.401 ----- ----- RESID 78 (T): -3.569 0.650 -0.042 -0.928 1.698 -0.379 RESID 79 (A): 0.470 -0.141 0.035 2.523 2.498 -0.406 RESID 80 (Y): -0.364 -1.613 0.626 1.156 -1.367 0.999 RESID 81 (Q): 1.836 -0.286 1.356 1.575 -1.362 0.481 RESID 82 (S): -1.637 -0.049 -1.543 1.432 -0.265 0.349 RESID 83 (F): 0.322 -0.295 -0.980 4.837 1.007 -0.331 RESID 84 (E): -1.876 0.039 -0.716 -0.779 0.931 0.042 RESID 85 (Q): -0.730 -0.119 0.535 0.638 0.185 0.022 RESID 86 (V): -0.046 -0.539 -0.219 1.647 0.622 0.508 RESID 87 (V): -2.995 -0.210 -0.346 1.509 -0.013 -0.169 RESID 88 (N): -1.143 -0.453 2.255 -1.497 -1.469 0.014 RESID 89 (E): 0.544 -0.085 -1.318 0.244 1.033 -0.193 RESID 90 (L): 2.763 -0.481 -1.274 0.630 0.497 0.115 RESID 91 (F): -5.760 0.417 2.059 1.674 -0.171 -0.782 RESID 92 (R): 1.755 0.441 0.825 1.848 0.858 0.113 RESID 93 (D): -3.409 0.276 -0.870 -1.201 -0.720 0.241 RESID 94 (G): 1.632 ----- -1.979 0.316 ----- -0.033 RESID 95 (V): -3.252 -0.306 0.308 -0.130 1.729 0.080 RESID 96 (N): -9.948 -1.067 -1.201 -0.388 0.002 -1.763 RESID 97 (W): -5.717 -0.621 0.661 -0.592 2.543 -0.670 RESID 98 (G): 2.361 ----- 1.246 1.210 ----- 0.013 RESID 99 (R): -0.309 -0.253 0.093 2.453 2.855 0.584 RESID 100 (I): 0.515 0.420 0.390 2.090 -0.064 0.311 RESID 101 (V): 3.789 -0.319 1.163 2.044 -0.403 1.100 RESID 102 (A): 0.388 -0.542 -1.291 0.416 1.900 0.469 RESID 103 (F): -0.347 -0.129 -0.683 -0.729 0.058 -0.205 RESID 104 (F): 2.988 -0.730 0.168 4.206 -0.629 0.487 RESID 105 (S): -2.034 1.256 0.792 1.692 0.387 0.433 RESID 106 (F): 2.855 -0.212 -1.473 0.572 -0.277 0.173 RESID 107 (G): -0.631 ----- 0.610 1.613 ----- 0.052 RESID 108 (G): -1.785 ----- -1.213 1.720 ----- 0.781 RESID 109 (A): -0.011 0.230 1.839 0.607 0.233 0.429 RESID 110 (L): -1.547 -0.313 1.090 -0.075 0.583 0.596 RESID 111 (C): 0.932 -0.071 -0.893 0.537 -0.352 0.488 RESID 112 (V): -1.169 -0.025 -0.286 0.695 0.319 0.631 RESID 113 (E): -0.696 0.320 -0.828 -0.184 0.609 -0.288 RESID 114 (S): -1.020 -0.385 -0.595 1.991 -1.067 -0.122 RESID 115 (V): -1.063 -0.216 -2.205 0.473 0.233 -0.694 RESID 116 (D): 0.525 0.147 1.105 0.426 0.495 -0.347 RESID 117 (K): -2.059 0.180 -0.564 0.137 0.499 0.207 RESID 118 (E): -1.027 0.200 0.488 0.406 -0.089 -0.018 RESID 119 (M): 1.478 0.240 0.490 -0.587 0.464 0.524 RESID 120 (Q): 0.159 -0.304 0.100 1.755 0.940 0.676 RESID 121 (V): 3.963 0.098 0.944 -0.176 0.250 0.385 RESID 122 (L): -4.230 -0.481 -0.710 -0.376 1.668 0.106 RESID 123 (V): -0.962 -0.217 -1.251 0.650 -0.127 0.208 RESID 124 (S): -2.970 -0.351 0.595 0.011 -0.202 0.347 RESID 125 (R): -0.391 -0.318 -3.659 -1.161 -0.878 -0.838 RESID 126 (I): -1.866 -1.033 0.021 -0.760 0.415 -0.578 RESID 127 (A): -2.756 -0.177 -0.226 0.189 0.659 -0.365 RESID 128 (A): -1.857 0.252 1.553 0.184 -0.285 -0.754 RESID 129 (W): 3.552 0.397 2.150 -1.647 -0.394 0.790 RESID 130 (M): -2.006 -0.370 -0.996 0.157 2.459 0.151 RESID 131 (A): 0.207 -0.231 -0.663 1.147 -0.565 0.516 RESID 132 (T): -2.110 0.069 -0.033 -0.364 0.254 0.445 RESID 133 (Y): -0.466 -0.080 1.885 1.814 0.799 0.124 RESID 134 (L): -1.445 -0.069 -0.918 1.455 1.163 0.099 RESID 135 (N): -0.264 -0.101 -0.627 -0.215 0.808 -0.334 RESID 136 (D): -1.699 -0.185 -0.332 -0.013 -1.020 0.151 RESID 137 (H): -3.770 0.146 -1.198 -2.130 -0.310 -0.042 RESID 138 (L): -3.120 0.302 -1.230 -0.761 1.413 -0.437 RESID 139 (E): 1.789 0.343 ----- -1.137 -0.428 0.008 RESID 140 (P): ----- 0.016 0.585 0.792 -0.525 ----- RESID 141 (W): -0.758 -0.497 0.645 2.060 -0.659 -0.362 RESID 142 (I): 3.787 -0.745 0.593 0.725 0.819 -0.214 RESID 143 (Q): 0.036 -0.042 0.137 0.059 0.449 0.682 RESID 144 (E): 0.151 0.034 -0.470 -0.687 1.311 -0.215 RESID 145 (N): 3.622 -0.313 -1.387 0.487 -1.420 -0.834 RESID 146 (G): -0.950 ----- 2.203 0.960 ----- -0.094 RESID 147 (G): 1.401 ----- -1.260 0.235 ----- 0.889 RESID 148 (W): -3.107 0.163 0.915 -0.311 0.379 0.004 RESID 149 (D): -0.992 -0.012 1.410 -0.758 0.796 0.004 RESID 150 (T): 1.949 -0.491 -1.708 0.593 -0.181 -0.978 RESID 151 (F): 3.039 -1.891 -0.929 0.472 0.170 -1.655 RESID 152 (V): -0.893 -0.950 0.898 1.560 0.039 0.360 RESID 153 (E): 0.236 -0.193 0.614 0.293 0.087 -0.639 RESID 154 (L): -0.756 -0.237 0.403 0.267 1.592 0.237 RESID 155 (Y): -3.093 -0.672 0.276 2.276 0.020 -0.453 RESID 156 (G): 1.105 ----- -0.180 0.991 ----- 0.653 RESID 157 (N): -1.219 0.109 -0.858 -0.552 -0.030 -0.019 RESID 158 (N): -4.779 -0.017 2.268 -0.044 0.822 -0.026 RESID 159 (A): -0.599 0.150 -3.758 -1.291 0.857 0.402 RESID 160 (A): 2.207 0.203 -1.385 -1.386 0.827 -0.064 RESID 161 (A): 0.860 0.244 -1.462 -1.484 0.881 -0.166 RESID 162 (E): 1.565 0.234 -1.908 -1.218 0.797 -0.199 RESID 163 (S): -1.578 0.195 -1.906 -1.863 0.461 0.206 RESID 164 (R): 3.264 0.060 ----- -0.454 0.720 -0.302 RESID 165 (K): 2.149 0.046 ----- -1.368 0.271 0.530 RESID 166 (G): 3.313 ----- -0.502 -0.991 ----- 0.185 RESID 167 (Q): 0.261 0.254 ----- -1.921 1.310 0.334 RESID 168 (E): 1.490 0.128 ----- -0.301 0.820 0.472 RESID 169 (R): 2.655 0.330 ----- -2.215 1.061 0.903 RESID 170 (L): 3.927 0.178 ----- -0.166 -0.111 0.810 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 160 Average Difference: -0.022 +/- 2.585 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 176 Average Difference: 0.034 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 152 Average Difference: 0.003 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 1.277 ppm Count: 164 Average Difference: -0.318 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 0.946 ppm Count: 151 Average Difference: -0.368 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 160 Average Difference: -0.131 +/- 0.505 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.102 0.273 RESID 3 (Q): C 176.529 176.529 177.934 -1.405 RESID 3 (Q): CA 56.755 56.755 57.771 -1.016 RESID 3 (Q): CB 29.317 29.317 28.639 0.678 RESID 4 (S): N 116.817 116.817 114.453 2.364 RESID 4 (S): HA 4.446 4.446 4.299 0.147 RESID 4 (S): C 176.098 176.098 175.437 0.661 RESID 4 (S): CA 59.147 59.147 60.202 -1.055 RESID 4 (S): CB 63.459 63.459 62.367 1.092 RESID 4 (S): H 8.641 8.641 8.364 0.277 RESID 5 (N): N 122.817 122.817 120.691 2.126 RESID 5 (N): HA 4.036 4.036 4.495 -0.459 RESID 5 (N): C 176.367 176.367 177.217 -0.850 RESID 5 (N): CA 56.222 56.222 55.328 0.894 RESID 5 (N): CB 38.469 38.469 38.139 0.330 RESID 5 (N): H 8.589 8.589 7.758 0.831 RESID 6 (R): N 120.088 120.088 120.735 -0.647 RESID 6 (R): HA 3.920 3.920 4.015 -0.095 RESID 6 (R): C 177.286 177.286 177.795 -0.509 RESID 6 (R): CA 59.911 59.911 59.347 0.563 RESID 6 (R): H 8.230 8.230 7.875 0.355 RESID 7 (E): N 117.907 117.907 119.742 -1.835 RESID 7 (E): HA 3.882 3.882 3.876 0.006 RESID 7 (E): C 179.300 179.300 179.089 0.211 RESID 7 (E): CA 59.466 59.466 59.380 0.085 RESID 7 (E): CB 29.693 29.693 29.006 0.687 RESID 7 (E): H 7.975 7.975 7.769 0.206 RESID 8 (L): N 119.766 119.766 117.305 2.461 RESID 8 (L): HA 3.856 3.856 3.881 -0.025 RESID 8 (L): C 178.375 178.375 178.543 -0.168 RESID 8 (L): CA 58.251 58.251 57.385 0.867 RESID 8 (L): CB 42.104 42.104 40.741 1.363 RESID 8 (L): H 7.749 7.749 7.542 0.207 RESID 9 (V): N 117.742 117.742 117.790 -0.048 RESID 9 (V): HA 3.665 3.665 3.520 0.145 RESID 9 (V): C 179.838 179.838 177.604 2.234 RESID 9 (V): CA 67.818 67.818 66.058 1.760 RESID 9 (V): CB 32.498 32.498 31.853 0.645 RESID 9 (V): H 7.716 7.716 7.329 0.387 RESID 10 (V): N 117.760 117.760 121.383 -3.623 RESID 10 (V): HA 2.815 2.815 3.268 -0.453 RESID 10 (V): C 178.668 178.668 177.714 0.954 RESID 10 (V): CA 67.110 67.110 67.012 0.098 RESID 10 (V): CB 31.467 31.467 30.478 0.989 RESID 10 (V): H 8.426 8.426 8.463 -0.037 RESID 11 (D): N 121.135 121.135 118.638 2.497 RESID 11 (D): HA 4.064 4.064 4.135 -0.071 RESID 11 (D): C 177.488 177.488 178.523 -1.035 RESID 11 (D): CA 58.996 58.996 57.169 1.827 RESID 11 (D): CB 43.390 43.390 40.754 2.636 RESID 11 (D): H 8.192 8.192 8.265 -0.073 RESID 12 (F): N 120.222 120.222 119.840 0.382 RESID 12 (F): HA 3.963 3.963 4.189 -0.226 RESID 12 (F): C 178.008 178.008 177.078 0.930 RESID 12 (F): CA 63.432 63.432 61.325 2.107 RESID 12 (F): CB 40.081 40.081 39.181 0.900 RESID 12 (F): H 8.246 8.246 7.382 0.864 RESID 13 (L): N 116.847 116.847 120.499 -3.652 RESID 13 (L): HA 3.977 3.977 3.923 0.054 RESID 13 (L): C 179.511 179.511 178.890 0.621 RESID 13 (L): CA 58.421 58.421 58.896 -0.475 RESID 13 (L): CB 41.726 41.726 41.608 0.118 RESID 13 (L): H 8.918 8.918 8.735 0.183 RESID 14 (S): N 114.271 114.271 114.701 -0.430 RESID 14 (S): HA 4.272 4.272 4.200 0.072 RESID 14 (S): C 177.166 177.166 176.617 0.549 RESID 14 (S): CA 62.926 62.926 61.801 1.125 RESID 14 (S): CB 62.677 62.677 63.208 -0.531 RESID 14 (S): H 8.559 8.559 8.646 -0.087 RESID 15 (Y): N 125.292 125.292 121.975 3.317 RESID 15 (Y): HA 4.389 4.389 4.237 0.152 RESID 15 (Y): C 178.269 178.269 177.082 1.187 RESID 15 (Y): CA 60.215 60.215 61.429 -1.214 RESID 15 (Y): CB 38.151 38.151 38.179 -0.028 RESID 15 (Y): H 8.305 8.305 7.999 0.306 RESID 16 (K): N 120.173 120.173 118.463 1.710 RESID 16 (K): HA 3.804 3.804 4.099 -0.295 RESID 16 (K): C 180.415 180.415 179.156 1.259 RESID 16 (K): CA 57.438 57.438 57.642 -0.204 RESID 16 (K): CB 30.037 30.037 32.394 -2.357 RESID 16 (K): H 8.264 8.264 7.431 0.833 RESID 17 (L): N 118.800 118.800 120.517 -1.717 RESID 17 (L): HA 4.058 4.058 4.052 0.006 RESID 17 (L): C 177.105 177.105 179.018 -1.913 RESID 17 (L): CA 58.793 58.793 57.825 0.968 RESID 17 (L): CB 41.425 41.425 41.403 0.022 RESID 17 (L): H 8.693 8.693 8.423 0.270 RESID 18 (S): N 117.762 117.762 114.581 3.181 RESID 18 (S): HA 4.706 4.706 4.138 0.568 RESID 18 (S): C 178.503 178.503 175.991 2.512 RESID 18 (S): CA 61.704 61.704 61.720 -0.016 RESID 18 (S): CB 62.859 62.859 62.974 -0.115 RESID 18 (S): H 8.437 8.437 8.261 0.176 RESID 19 (Q): N 122.817 122.817 117.579 5.238 RESID 19 (Q): HA 4.018 4.018 4.186 -0.168 RESID 19 (Q): C 177.172 177.172 176.688 0.484 RESID 19 (Q): CA 58.499 58.499 57.656 0.843 RESID 19 (Q): CB 28.990 28.990 28.431 0.558 RESID 19 (Q): H 7.652 7.652 7.641 0.011 RESID 20 (K): N 116.692 116.692 118.041 -1.349 RESID 20 (K): HA 4.425 4.425 4.508 -0.083 RESID 20 (K): C 175.539 175.539 177.400 -1.861 RESID 20 (K): CA 54.153 54.153 55.818 -1.665 RESID 20 (K): CB 32.916 32.916 33.797 -0.881 RESID 20 (K): H 7.266 7.266 7.684 -0.418 RESID 21 (G): N 105.457 105.457 107.102 -1.645 RESID 21 (G): C 174.021 174.021 173.882 0.139 RESID 21 (G): CA 45.456 45.456 45.129 0.327 RESID 21 (G): H 7.589 7.589 8.203 -0.614 RESID 22 (Y): N 119.668 119.668 119.162 0.506 RESID 22 (Y): HA 5.116 5.116 4.851 0.265 RESID 22 (Y): C 175.042 175.042 174.385 0.657 RESID 22 (Y): CA 55.437 55.437 57.041 -1.604 RESID 22 (Y): CB 41.219 41.219 42.164 -0.945 RESID 22 (Y): H 7.842 7.842 8.190 -0.348 RESID 23 (S): N 115.031 115.031 114.961 0.070 RESID 23 (S): HA 4.941 4.941 4.695 0.246 RESID 23 (S): C 174.557 174.557 174.185 0.372 RESID 23 (S): CA 56.706 56.706 56.250 0.456 RESID 23 (S): CB 65.093 65.093 64.583 0.510 RESID 23 (S): H 8.634 8.634 8.784 -0.150 RESID 24 (W): N 127.808 127.808 127.994 -0.186 RESID 24 (W): HA 4.297 4.297 4.727 -0.430 RESID 24 (W): C 176.997 176.997 177.554 -0.557 RESID 24 (W): CA 60.593 60.593 59.859 0.734 RESID 24 (W): CB 30.889 30.889 30.423 0.466 RESID 24 (W): H 9.091 9.091 9.029 0.062 RESID 25 (S): N 111.115 111.115 116.023 -4.908 RESID 25 (S): HA 4.079 4.079 2.809 1.270 RESID 25 (S): C 175.305 175.305 176.128 -0.823 RESID 25 (S): CA 60.439 60.439 59.898 0.541 RESID 25 (S): CB 62.973 62.973 61.875 1.098 RESID 25 (S): H 8.301 8.301 7.979 0.322 RESID 26 (Q): N 119.253 119.253 119.363 -0.110 RESID 26 (Q): HA 3.857 3.857 3.854 0.003 RESID 26 (Q): C 176.318 176.318 176.120 0.198 RESID 26 (Q): CA 57.258 57.258 57.629 -0.371 RESID 26 (Q): CB 28.738 28.738 28.092 0.646 RESID 26 (Q): H 7.478 7.478 8.303 -0.825 RESID 27 (F): N 115.735 115.735 114.350 1.385 RESID 27 (F): HA 4.603 4.603 4.679 -0.076 RESID 27 (F): C 174.852 174.852 174.313 0.539 RESID 27 (F): CA 56.468 56.468 56.089 0.379 RESID 27 (F): CB 40.305 40.305 39.161 1.144 RESID 27 (F): H 7.221 7.221 7.381 -0.160 RESID 28 (S): N 113.528 113.528 115.755 -2.227 RESID 28 (S): HA 4.088 4.088 4.463 -0.375 RESID 28 (S): C 173.632 173.632 174.019 -0.387 RESID 28 (S): CA 57.445 57.445 57.042 0.403 RESID 28 (S): CB 63.955 63.955 64.628 -0.673 RESID 28 (S): H 7.161 7.161 7.200 -0.039 RESID 29 (D): N 122.859 122.859 118.451 4.408 RESID 29 (D): HA 4.590 4.590 4.805 -0.215 RESID 29 (D): C 176.298 176.298 177.743 -1.445 RESID 29 (D): CA 54.109 54.109 55.114 -1.005 RESID 29 (D): CB 41.254 41.254 41.363 -0.109 RESID 29 (D): H 8.356 8.356 8.340 0.016 RESID 30 (V): N 119.305 119.305 119.452 -0.147 RESID 30 (V): HA 4.093 4.093 3.640 0.453 RESID 30 (V): C 176.189 176.189 176.386 -0.197 RESID 30 (V): CA 62.422 62.422 66.438 -4.016 RESID 30 (V): CB 33.194 33.194 31.481 1.713 RESID 30 (V): H 7.967 7.967 7.582 0.385 RESID 31 (E): N 124.780 124.780 117.434 7.346 RESID 31 (E): HA 4.295 4.295 4.542 -0.247 RESID 31 (E): C 176.499 176.499 177.483 -0.984 RESID 31 (E): CA 56.578 56.578 56.360 0.218 RESID 31 (E): CB 30.343 30.343 29.651 0.692 RESID 31 (E): H 8.548 8.548 8.250 0.298 RESID 32 (E): N 122.420 122.420 120.530 1.890 RESID 32 (E): HA 4.233 4.233 4.083 0.150 RESID 32 (E): C 176.164 176.164 177.147 -0.983 RESID 32 (E): CA 56.665 56.665 59.179 -2.514 RESID 32 (E): CB 30.498 30.498 29.665 0.833 RESID 32 (E): H 8.457 8.457 7.988 0.469 RESID 33 (N): N 119.783 119.783 115.352 4.431 RESID 33 (N): HA 4.689 4.689 4.736 -0.047 RESID 33 (N): C 174.996 174.996 175.318 -0.322 RESID 33 (N): CA 53.396 53.396 54.422 -1.026 RESID 33 (N): CB 38.999 38.999 39.789 -0.790 RESID 33 (N): H 8.529 8.529 7.781 0.748 RESID 34 (R): N 122.217 122.217 121.716 0.501 RESID 34 (R): HA 4.425 4.425 4.676 -0.251 RESID 34 (R): C 176.461 176.461 174.715 1.746 RESID 34 (R): CA 56.149 56.149 55.305 0.844 RESID 34 (R): CB 30.959 30.959 31.187 -0.228 RESID 34 (R): H 8.365 8.365 7.541 0.824 RESID 35 (T): N 115.986 115.986 114.751 1.235 RESID 35 (T): HA 4.328 4.328 4.669 -0.341 RESID 35 (T): C 174.409 174.409 174.299 0.110 RESID 35 (T): CA 62.108 62.108 60.945 1.163 RESID 35 (T): CB 69.854 69.854 69.496 0.358 RESID 35 (T): H 8.300 8.300 8.441 -0.141 RESID 36 (E): N 123.177 123.177 126.183 -3.006 RESID 36 (E): HA 4.311 4.311 4.420 -0.109 RESID 36 (E): C 175.637 175.637 176.008 -0.371 RESID 36 (E): CA 56.354 56.354 56.387 -0.033 RESID 36 (E): CB 30.431 30.431 30.367 0.064 RESID 36 (E): H 8.423 8.423 8.910 -0.487 RESID 37 (A): N 126.240 126.240 125.475 0.765 RESID 37 (A): HA 4.611 4.611 4.381 0.230 RESID 37 (A): CA 50.603 50.603 50.928 -0.326 RESID 37 (A): CB 18.656 18.656 18.643 0.013 RESID 37 (A): H 8.321 8.321 8.085 0.236 RESID 38 (P): HA 4.427 4.427 4.392 0.035 RESID 38 (P): C 177.061 177.061 176.808 0.253 RESID 38 (P): CA 63.229 63.229 62.432 0.797 RESID 38 (P): CB 32.216 32.216 32.456 -0.241 RESID 39 (E): N 121.250 121.250 117.163 4.087 RESID 39 (E): HA 4.298 4.298 4.122 0.176 RESID 39 (E): C 177.118 177.118 175.888 1.230 RESID 39 (E): CA 56.993 56.993 56.687 0.306 RESID 39 (E): CB 30.524 30.524 29.200 1.324 RESID 39 (E): H 8.648 8.648 8.575 0.073 RESID 40 (G): N 110.347 110.347 106.534 3.813 RESID 40 (G): C 174.654 174.654 174.280 0.374 RESID 40 (G): CA 45.645 45.645 44.605 1.040 RESID 40 (G): H 8.533 8.533 7.624 0.909 RESID 41 (T): N 113.025 113.025 114.565 -1.540 RESID 41 (T): HA 4.388 4.388 4.217 0.171 RESID 41 (T): C 175.573 175.573 175.378 0.195 RESID 41 (T): CA 62.426 62.426 64.412 -1.986 RESID 41 (T): CB 70.005 70.005 68.960 1.045 RESID 41 (T): H 8.229 8.229 7.872 0.357 RESID 42 (E): N 123.335 123.335 119.007 4.328 RESID 42 (E): HA 4.335 4.335 4.372 -0.037 RESID 42 (E): C 177.283 177.283 177.553 -0.270 RESID 42 (E): CA 57.760 57.760 57.817 -0.057 RESID 42 (E): CB 29.844 29.844 29.774 0.070 RESID 42 (E): H 8.887 8.887 8.820 0.067 RESID 43 (S): N 115.443 115.443 116.482 -1.039 RESID 43 (S): HA 4.417 4.417 4.034 0.383 RESID 43 (S): C 175.798 175.798 176.260 -0.462 RESID 43 (S): CA 59.056 59.056 61.169 -2.113 RESID 43 (S): CB 63.783 63.783 62.551 1.232 RESID 43 (S): H 8.468 8.468 8.592 -0.124 RESID 44 (E): N 123.106 123.106 123.704 -0.598 RESID 44 (E): HA 3.992 3.992 3.920 0.072 RESID 44 (E): C 177.925 177.925 178.023 -0.098 RESID 44 (E): CA 59.108 59.108 59.356 -0.248 RESID 44 (E): CB 29.565 29.565 28.920 0.645 RESID 44 (E): H 8.282 8.282 8.402 -0.120 RESID 45 (A): N 120.850 120.850 121.074 -0.224 RESID 45 (A): HA 4.147 4.147 4.105 0.042 RESID 45 (A): C 180.635 180.635 179.849 0.786 RESID 45 (A): CA 55.241 55.241 54.889 0.352 RESID 45 (A): CB 18.716 18.716 18.425 0.291 RESID 45 (A): H 8.233 8.233 7.667 0.566 RESID 46 (V): N 118.913 118.913 119.754 -0.841 RESID 46 (V): HA 3.503 3.503 3.761 -0.258 RESID 46 (V): C 176.771 176.771 178.185 -1.414 RESID 46 (V): CA 66.229 66.229 67.097 -0.869 RESID 46 (V): CB 31.865 31.865 31.677 0.188 RESID 46 (V): H 7.548 7.548 7.477 0.071 RESID 47 (K): N 117.935 117.935 117.970 -0.035 RESID 47 (K): HA 3.737 3.737 3.915 -0.178 RESID 47 (K): C 178.951 178.951 178.853 0.098 RESID 47 (K): CA 59.828 59.828 59.591 0.237 RESID 47 (K): CB 32.573 32.573 31.712 0.861 RESID 47 (K): H 7.456 7.456 8.748 -1.292 RESID 48 (Q): N 116.287 116.287 118.688 -2.401 RESID 48 (Q): HA 3.717 3.717 4.135 -0.418 RESID 48 (Q): C 177.590 177.590 178.495 -0.905 RESID 48 (Q): CA 59.075 59.075 57.944 1.131 RESID 48 (Q): CB 28.165 28.165 28.198 -0.033 RESID 48 (Q): H 8.179 8.179 7.983 0.196 RESID 49 (A): N 120.449 120.449 123.343 -2.894 RESID 49 (A): HA 4.267 4.267 4.415 -0.148 RESID 49 (A): C 179.633 179.633 179.425 0.208 RESID 49 (A): CA 55.095 55.095 54.584 0.511 RESID 49 (A): CB 18.769 18.769 18.803 -0.034 RESID 49 (A): H 7.814 7.814 8.086 -0.272 RESID 50 (L): N 120.427 120.427 120.001 0.426 RESID 50 (L): HA 4.148 4.148 4.172 -0.024 RESID 50 (L): C 179.311 179.311 179.050 0.261 RESID 50 (L): CA 58.647 58.647 58.581 0.066 RESID 50 (L): CB 42.388 42.388 41.631 0.757 RESID 50 (L): H 8.484 8.484 8.402 0.082 RESID 51 (R): N 118.902 118.902 119.453 -0.551 RESID 51 (R): HA 3.819 3.819 3.349 0.470 RESID 51 (R): C 178.533 178.533 177.993 0.540 RESID 51 (R): CA 61.065 61.065 59.119 1.946 RESID 51 (R): CB 30.927 30.927 28.668 2.259 RESID 51 (R): H 8.254 8.254 7.633 0.621 RESID 52 (E): N 116.705 116.705 120.349 -3.644 RESID 52 (E): HA 4.174 4.174 4.174 0.000 RESID 52 (E): C 180.043 180.043 178.524 1.519 RESID 52 (E): CA 59.602 59.602 59.122 0.480 RESID 52 (E): CB 29.710 29.710 29.344 0.366 RESID 52 (E): H 8.004 8.004 7.996 0.008 RESID 53 (A): N 123.844 123.844 122.116 1.728 RESID 53 (A): HA 4.498 4.498 4.136 0.362 RESID 53 (A): C 181.211 181.211 179.505 1.706 RESID 53 (A): CA 55.332 55.332 54.400 0.932 RESID 53 (A): CB 19.172 19.172 18.523 0.649 RESID 53 (A): H 8.902 8.902 8.716 0.186 RESID 54 (G): N 107.440 107.440 107.655 -0.215 RESID 54 (G): C 176.292 176.292 175.801 0.491 RESID 54 (G): CA 47.128 47.128 47.321 -0.193 RESID 54 (G): H 9.226 9.226 8.412 0.814 RESID 55 (D): N 124.089 124.089 122.340 1.749 RESID 55 (D): HA 4.554 4.554 4.430 0.124 RESID 55 (D): C 179.131 179.131 178.089 1.042 RESID 55 (D): CA 57.971 57.971 57.683 0.288 RESID 55 (D): CB 39.803 39.803 41.108 -1.305 RESID 55 (D): H 8.673 8.673 8.340 0.333 RESID 56 (E): N 121.669 121.669 118.347 3.322 RESID 56 (E): HA 4.173 4.173 4.115 0.058 RESID 56 (E): C 178.660 178.660 178.562 0.098 RESID 56 (E): CA 59.685 59.685 58.731 0.954 RESID 56 (E): CB 29.569 29.569 29.754 -0.185 RESID 56 (E): H 8.282 8.282 7.673 0.609 RESID 57 (F): N 122.187 122.187 121.016 1.171 RESID 57 (F): HA 4.058 4.058 4.300 -0.242 RESID 57 (F): C 176.939 176.939 177.448 -0.509 RESID 57 (F): CA 62.544 62.544 59.655 2.889 RESID 57 (F): CB 40.424 40.424 39.556 0.868 RESID 57 (F): H 8.700 8.700 7.591 1.109 RESID 58 (E): N 118.258 118.258 119.263 -1.005 RESID 58 (E): HA 3.790 3.790 3.809 -0.019 RESID 58 (E): C 177.688 177.688 178.588 -0.900 RESID 58 (E): CA 59.740 59.740 59.414 0.326 RESID 58 (E): CB 30.006 30.006 29.930 0.076 RESID 58 (E): H 8.695 8.695 8.857 -0.162 RESID 59 (L): N 118.684 118.684 116.543 2.141 RESID 59 (L): HA 4.035 4.035 3.859 0.176 RESID 59 (L): C 179.379 179.379 178.718 0.661 RESID 59 (L): CA 58.034 58.034 57.564 0.470 RESID 59 (L): CB 42.266 42.266 40.370 1.896 RESID 59 (L): H 7.941 7.941 7.359 0.582 RESID 60 (R): N 117.228 117.228 118.922 -1.694 RESID 60 (R): HA 3.774 3.774 3.931 -0.157 RESID 60 (R): CA 58.716 58.716 58.883 -0.167 RESID 60 (R): CB 30.428 30.428 30.061 0.367 RESID 60 (R): H 7.587 7.587 7.547 0.040 RESID 64 (A): N 121.699 121.699 121.769 -0.070 RESID 64 (A): HA 4.379 4.379 4.335 0.044 RESID 64 (A): CA 53.756 53.756 54.001 -0.245 RESID 64 (A): CB 19.538 19.538 19.229 0.309 RESID 64 (A): H 8.076 8.076 7.821 0.255 RESID 65 (F): N 115.362 115.362 119.141 -3.779 RESID 65 (F): C 176.282 176.282 177.691 -1.409 RESID 65 (F): CB 39.029 39.029 38.132 0.897 RESID 65 (F): H 8.191 8.191 7.791 0.400 RESID 66 (S): N 115.192 115.192 112.698 2.494 RESID 66 (S): HA 4.331 4.331 4.289 0.042 RESID 66 (S): C 175.456 175.456 175.757 -0.301 RESID 66 (S): CA 60.574 60.574 60.815 -0.241 RESID 66 (S): CB 63.361 63.361 62.992 0.369 RESID 66 (S): H 7.835 7.835 8.421 -0.586 RESID 67 (D): N 124.040 124.040 122.275 1.765 RESID 67 (D): HA 4.658 4.658 4.657 0.001 RESID 67 (D): C 177.566 177.566 178.180 -0.614 RESID 67 (D): CA 55.296 55.296 56.497 -1.201 RESID 67 (D): CB 40.578 40.578 41.160 -0.582 RESID 67 (D): H 8.483 8.483 8.084 0.399 RESID 68 (L): N 122.447 122.447 119.947 2.500 RESID 68 (L): HA 4.033 4.033 4.283 -0.250 RESID 68 (L): C 179.266 179.266 178.294 0.972 RESID 68 (L): CA 58.413 58.413 57.124 1.289 RESID 68 (L): CB 43.054 43.054 41.429 1.625 RESID 68 (L): H 9.025 9.025 7.976 1.049 RESID 69 (T): N 110.572 110.572 113.603 -3.031 RESID 69 (T): HA 3.824 3.824 3.878 -0.054 RESID 69 (T): C 178.068 178.068 176.596 1.472 RESID 69 (T): CA 66.646 66.646 66.254 0.392 RESID 69 (T): CB 68.124 68.124 67.757 0.367 RESID 69 (T): H 9.007 9.007 8.022 0.985 RESID 70 (S): N 117.644 117.644 116.288 1.356 RESID 70 (S): HA 4.345 4.345 4.146 0.199 RESID 70 (S): C 178.468 178.468 175.983 2.485 RESID 70 (S): CA 61.140 61.140 60.547 0.593 RESID 70 (S): CB 62.779 62.779 62.929 -0.150 RESID 70 (S): H 7.771 7.771 7.804 -0.033 RESID 71 (Q): N 119.347 119.347 119.339 0.008 RESID 71 (Q): HA 4.030 4.030 3.884 0.146 RESID 71 (Q): C 177.013 177.013 177.953 -0.940 RESID 71 (Q): CA 58.318 58.318 57.817 0.501 RESID 71 (Q): H 7.937 7.937 7.756 0.181 RESID 72 (L): N 115.012 115.012 116.751 -1.739 RESID 72 (L): HA 4.327 4.327 4.120 0.207 RESID 72 (L): CA 54.491 54.491 56.028 -1.537 RESID 72 (L): CB 42.493 42.493 41.724 0.769 RESID 72 (L): H 7.715 7.715 8.161 -0.446 RESID 73 (H): N 118.079 118.079 111.365 6.714 RESID 73 (H): HA 4.337 4.337 4.216 0.121 RESID 73 (H): C 174.826 174.826 174.692 0.134 RESID 73 (H): CA 56.188 56.188 56.206 -0.018 RESID 73 (H): CB 27.203 27.203 27.580 -0.377 RESID 73 (H): H 7.586 7.586 7.720 -0.134 RESID 74 (I): N 118.488 118.488 119.025 -0.537 RESID 74 (I): HA 3.878 3.878 3.923 -0.045 RESID 74 (I): C 175.446 175.446 176.421 -0.975 RESID 74 (I): CA 62.196 62.196 62.880 -0.684 RESID 74 (I): CB 37.714 37.714 36.339 1.375 RESID 74 (I): H 8.404 8.404 7.592 0.812 RESID 75 (T): N 115.051 115.051 123.208 -8.157 RESID 75 (T): HA 4.981 4.981 4.744 0.237 RESID 75 (T): CA 59.156 59.156 58.742 0.414 RESID 75 (T): CB 71.031 71.031 70.071 0.960 RESID 75 (T): H 7.299 7.299 8.016 -0.717 RESID 76 (P): HA 4.377 4.377 4.191 0.186 RESID 76 (P): CA 67.039 67.039 63.432 3.607 RESID 76 (P): CB 31.560 31.560 32.021 -0.461 RESID 77 (G): C 175.290 175.290 176.200 -0.910 RESID 77 (G): CA 46.132 46.132 47.583 -1.451 RESID 78 (T): N 108.623 108.623 112.421 -3.798 RESID 78 (T): HA 4.875 4.875 4.155 0.720 RESID 78 (T): C 175.811 175.811 175.622 0.189 RESID 78 (T): CA 61.607 61.607 62.903 -1.296 RESID 78 (T): CB 69.835 69.835 68.166 1.669 RESID 78 (T): H 7.625 7.625 7.972 -0.347 RESID 79 (A): N 125.564 125.564 124.575 0.989 RESID 79 (A): HA 4.121 4.121 4.288 -0.167 RESID 79 (A): C 177.751 177.751 178.208 -0.457 RESID 79 (A): CA 56.441 56.441 53.728 2.713 RESID 79 (A): CB 20.440 20.440 18.160 2.280 RESID 79 (A): H 7.846 7.846 8.299 -0.453 RESID 80 (Y): N 117.955 117.955 118.100 -0.145 RESID 80 (Y): HA 2.830 2.830 4.409 -1.579 RESID 80 (Y): C 176.599 176.599 176.117 0.482 RESID 80 (Y): CA 61.652 61.652 60.247 1.405 RESID 80 (Y): CB 37.164 37.164 38.506 -1.342 RESID 80 (Y): H 8.873 8.873 8.055 0.818 RESID 81 (Q): N 117.800 117.800 117.168 0.632 RESID 81 (Q): HA 3.835 3.835 4.057 -0.222 RESID 81 (Q): C 179.282 179.282 177.896 1.386 RESID 81 (Q): CA 59.293 59.293 58.094 1.199 RESID 81 (Q): CB 28.164 28.164 29.274 -1.110 RESID 81 (Q): H 8.079 8.079 7.525 0.554 RESID 82 (S): N 115.757 115.757 116.320 -0.563 RESID 82 (S): HA 4.281 4.281 4.328 -0.047 RESID 82 (S): C 174.492 174.492 175.795 -1.303 RESID 82 (S): CA 62.989 62.989 61.383 1.606 RESID 82 (S): CB 63.270 63.270 63.457 -0.187 RESID 82 (S): H 7.853 7.853 7.526 0.327 RESID 83 (F): N 122.569 122.569 121.729 0.840 RESID 83 (F): HA 3.929 3.929 4.548 -0.619 RESID 83 (F): C 175.544 175.544 176.022 -0.478 RESID 83 (F): CA 62.815 62.815 59.349 3.466 RESID 83 (F): CB 39.957 39.957 39.764 0.193 RESID 83 (F): H 8.462 8.462 8.350 0.112 RESID 84 (E): N 117.917 117.917 120.445 -2.528 RESID 84 (E): HA 3.473 3.473 3.377 0.096 RESID 84 (E): C 177.756 177.756 178.075 -0.319 RESID 84 (E): CA 59.323 59.323 59.795 -0.472 RESID 84 (E): CB 30.036 30.036 29.055 0.981 RESID 84 (E): H 8.582 8.582 8.240 0.342 RESID 85 (Q): N 116.900 116.900 117.379 -0.479 RESID 85 (Q): HA 3.862 3.862 3.892 -0.030 RESID 85 (Q): C 179.119 179.119 178.462 0.657 RESID 85 (Q): CA 59.109 59.109 58.503 0.606 RESID 85 (Q): CB 28.635 28.635 28.023 0.612 RESID 85 (Q): H 7.818 7.818 7.740 0.078 RESID 86 (V): N 118.352 118.352 119.239 -0.887 RESID 86 (V): HA 3.218 3.218 3.524 -0.306 RESID 86 (V): C 177.648 177.648 177.448 0.200 RESID 86 (V): CA 66.665 66.665 64.916 1.749 RESID 86 (V): CB 31.716 31.716 31.116 0.600 RESID 86 (V): H 7.657 7.657 7.141 0.516 RESID 87 (V): N 116.931 116.931 119.224 -2.293 RESID 87 (V): HA 3.153 3.153 3.287 -0.134 RESID 87 (V): C 176.859 176.859 177.137 -0.278 RESID 87 (V): CA 66.671 66.671 64.666 2.005 RESID 87 (V): CB 31.137 31.137 30.239 0.898 RESID 87 (V): H 7.916 7.916 7.727 0.189 RESID 88 (N): N 116.208 116.208 117.059 -0.851 RESID 88 (N): HA 4.319 4.319 4.728 -0.409 RESID 88 (N): C 178.461 178.461 177.426 1.035 RESID 88 (N): CA 55.193 55.193 56.717 -1.524 RESID 88 (N): CB 37.556 37.556 38.873 -1.317 RESID 88 (N): H 8.230 8.230 8.297 -0.067 RESID 89 (E): N 118.588 118.588 120.570 -1.982 RESID 89 (E): HA 4.026 4.026 3.986 0.040 RESID 89 (E): C 177.343 177.343 178.399 -1.056 RESID 89 (E): CA 58.465 58.465 58.436 0.029 RESID 89 (E): CB 29.973 29.973 28.570 1.403 RESID 89 (E): H 7.160 7.160 7.750 -0.590 RESID 90 (L): N 123.828 123.828 119.917 3.911 RESID 90 (L): HA 3.659 3.659 3.986 -0.327 RESID 90 (L): C 175.771 175.771 177.732 -1.961 RESID 90 (L): CA 57.819 57.819 57.133 0.686 RESID 90 (L): CB 42.350 42.350 41.830 0.520 RESID 90 (L): H 8.101 8.101 8.249 -0.148 RESID 91 (F): N 108.652 108.652 115.503 -6.851 RESID 91 (F): HA 5.145 5.145 4.307 0.838 RESID 91 (F): C 177.362 177.362 176.452 0.910 RESID 91 (F): CA 56.742 56.742 58.591 -1.849 RESID 91 (F): CB 38.619 38.619 39.331 -0.712 RESID 91 (F): H 6.874 6.874 7.286 -0.412 RESID 92 (R): N 123.523 123.523 120.478 3.045 RESID 92 (R): HA 3.890 3.890 3.428 0.462 RESID 92 (R): C 177.644 177.644 177.204 0.440 RESID 92 (R): CA 60.208 60.208 58.121 2.087 RESID 92 (R): CB 29.894 29.894 29.264 0.630 RESID 92 (R): H 7.316 7.316 6.989 0.327 RESID 93 (D): N 113.434 113.434 118.954 -5.520 RESID 93 (D): HA 4.785 4.785 4.629 0.156 RESID 93 (D): C 175.715 175.715 175.419 0.296 RESID 93 (D): CA 52.755 52.755 54.751 -1.996 RESID 93 (D): CB 40.286 40.286 41.341 -1.055 RESID 93 (D): H 8.421 8.421 7.449 0.972 RESID 94 (G): N 107.775 107.775 107.320 0.455 RESID 94 (G): C 170.498 170.498 173.495 -2.997 RESID 94 (G): CA 44.900 44.900 44.551 0.349 RESID 94 (G): H 7.223 7.223 7.324 -0.101 RESID 95 (V): N 116.918 116.918 121.249 -4.331 RESID 95 (V): HA 3.629 3.629 3.620 0.009 RESID 95 (V): C 174.179 174.179 175.198 -1.019 RESID 95 (V): CA 61.713 61.713 63.145 -1.432 RESID 95 (V): CB 34.267 34.267 30.114 4.153 RESID 95 (V): H 7.787 7.787 7.713 0.074 RESID 96 (N): N 115.062 115.062 123.629 -8.567 RESID 96 (N): HA 3.972 3.972 5.325 -1.353 RESID 96 (N): C 174.675 174.675 176.541 -1.866 RESID 96 (N): CA 52.336 52.336 50.813 1.523 RESID 96 (N): CB 39.769 39.769 40.973 -1.204 RESID 96 (N): H 6.260 6.260 7.548 -1.288 RESID 97 (W): N 118.322 118.322 119.915 -1.593 RESID 97 (W): HA 3.820 3.820 4.470 -0.650 RESID 97 (W): C 178.521 178.521 178.694 -0.173 RESID 97 (W): CA 60.648 60.648 61.681 -1.033 RESID 97 (W): CB 31.880 31.880 29.438 2.442 RESID 97 (W): H 8.209 8.209 8.734 -0.525 RESID 98 (G): N 107.029 107.029 106.451 0.578 RESID 98 (G): C 176.745 176.745 176.441 0.304 RESID 98 (G): CA 47.736 47.736 45.757 1.979 RESID 98 (G): H 8.659 8.659 8.932 -0.273 RESID 99 (R): N 120.209 120.209 122.356 -2.147 RESID 99 (R): HA 3.772 3.772 4.062 -0.290 RESID 99 (R): C 177.862 177.862 178.636 -0.774 RESID 99 (R): CA 60.009 60.009 58.714 1.295 RESID 99 (R): CB 31.624 31.624 29.476 2.148 RESID 99 (R): H 8.456 8.456 8.251 0.205 RESID 100 (I): N 120.631 120.631 119.029 1.602 RESID 100 (I): HA 3.957 3.957 3.626 0.331 RESID 100 (I): C 177.971 177.971 177.744 0.227 RESID 100 (I): CA 67.558 67.558 64.852 2.706 RESID 100 (I): CB 37.609 37.609 37.535 0.074 RESID 100 (I): H 7.877 7.877 7.295 0.582 RESID 101 (V): N 122.801 122.801 121.095 1.706 RESID 101 (V): HA 3.428 3.428 3.730 -0.302 RESID 101 (V): C 178.379 178.379 177.753 0.626 RESID 101 (V): CA 68.274 68.274 67.375 0.899 RESID 101 (V): CB 31.354 31.354 31.156 0.198 RESID 101 (V): H 8.473 8.473 7.389 1.084 RESID 102 (A): N 123.570 123.570 122.905 0.665 RESID 102 (A): HA 2.861 2.861 3.811 -0.950 RESID 102 (A): C 177.551 177.551 179.377 -1.826 RESID 102 (A): CA 55.180 55.180 54.622 0.558 RESID 102 (A): CB 19.385 19.385 17.850 1.535 RESID 102 (A): H 8.161 8.161 8.093 0.068 RESID 103 (F): N 119.592 119.592 119.674 -0.082 RESID 103 (F): HA 3.928 3.928 3.971 -0.043 RESID 103 (F): C 176.397 176.397 176.704 -0.307 RESID 103 (F): CA 61.015 61.015 61.295 -0.280 RESID 103 (F): CB 39.026 39.026 38.816 0.210 RESID 103 (F): H 8.214 8.214 8.014 0.200 RESID 104 (F): N 119.761 119.761 117.390 2.371 RESID 104 (F): HA 3.392 3.392 3.650 -0.258 RESID 104 (F): C 177.642 177.642 177.385 0.257 RESID 104 (F): CA 63.021 63.021 59.749 3.272 RESID 104 (F): CB 37.279 37.279 37.432 -0.153 RESID 104 (F): H 8.273 8.273 8.068 0.205 RESID 105 (S): N 114.438 114.438 116.675 -2.237 RESID 105 (S): HA 4.451 4.451 4.339 0.112 RESID 105 (S): C 177.361 177.361 176.520 0.841 RESID 105 (S): CA 63.513 63.513 61.626 1.887 RESID 105 (S): CB 63.541 63.541 63.238 0.303 RESID 105 (S): H 8.561 8.561 8.180 0.381 RESID 106 (F): N 123.952 123.952 121.661 2.291 RESID 106 (F): HA 4.243 4.243 4.070 0.173 RESID 106 (F): C 175.910 175.910 177.639 -1.729 RESID 106 (F): CA 60.766 60.766 60.848 -0.082 RESID 106 (F): CB 39.252 39.252 39.075 0.177 RESID 106 (F): H 9.080 9.080 8.620 0.460 RESID 107 (G): N 106.596 106.596 106.863 -0.267 RESID 107 (G): C 176.343 176.343 175.781 0.562 RESID 107 (G): CA 48.122 48.122 46.460 1.662 RESID 107 (G): H 8.066 8.066 8.048 0.018 RESID 108 (G): N 107.141 107.141 109.222 -2.081 RESID 108 (G): C 174.278 174.278 175.576 -1.298 RESID 108 (G): CA 47.982 47.982 46.427 1.555 RESID 108 (G): H 8.920 8.920 8.503 0.417 RESID 109 (A): N 124.542 124.542 124.382 0.160 RESID 109 (A): HA 4.177 4.177 4.047 0.130 RESID 109 (A): C 180.616 180.616 178.517 2.099 RESID 109 (A): CA 55.013 55.013 54.450 0.563 RESID 109 (A): CB 18.530 18.530 18.164 0.366 RESID 109 (A): H 8.203 8.203 8.121 0.082 RESID 110 (L): N 118.736 118.736 120.074 -1.338 RESID 110 (L): HA 3.827 3.827 3.790 0.037 RESID 110 (L): C 179.522 179.522 178.369 1.153 RESID 110 (L): CA 57.497 57.497 57.234 0.263 RESID 110 (L): CB 42.141 42.141 40.461 1.680 RESID 110 (L): H 8.374 8.374 7.601 0.773 RESID 111 (C): N 119.289 119.289 118.452 0.837 RESID 111 (C): HA 3.768 3.768 3.851 -0.083 RESID 111 (C): C 175.619 175.619 176.839 -1.220 RESID 111 (C): CA 64.636 64.636 63.473 1.163 RESID 111 (C): CB 26.766 26.766 27.297 -0.531 RESID 111 (C): H 8.229 8.229 7.983 0.246 RESID 112 (V): N 118.073 118.073 119.713 -1.640 RESID 112 (V): HA 3.404 3.404 3.537 -0.133 RESID 112 (V): C 177.553 177.553 178.485 -0.932 RESID 112 (V): CA 67.345 67.345 66.232 1.113 RESID 112 (V): CB 32.017 32.017 31.099 0.918 RESID 112 (V): H 7.997 7.997 7.641 0.356 RESID 113 (E): N 119.385 119.385 119.817 -0.432 RESID 113 (E): HA 4.131 4.131 3.964 0.167 RESID 113 (E): C 178.344 178.344 179.374 -1.030 RESID 113 (E): CA 59.523 59.523 58.923 0.600 RESID 113 (E): CB 29.702 29.702 28.375 1.327 RESID 113 (E): H 8.224 8.224 8.592 -0.368 RESID 114 (S): N 113.849 113.849 115.231 -1.382 RESID 114 (S): HA 3.837 3.837 4.184 -0.347 RESID 114 (S): C 175.558 175.558 176.048 -0.490 RESID 114 (S): CA 63.694 63.694 61.879 1.815 RESID 114 (S): CB 62.035 62.035 62.939 -0.904 RESID 114 (S): H 7.843 7.843 7.623 0.220 RESID 115 (V): N 121.112 121.112 122.249 -1.137 RESID 115 (V): HA 3.165 3.165 3.366 -0.201 RESID 115 (V): C 175.578 175.578 177.867 -2.289 RESID 115 (V): CA 66.823 66.823 65.897 0.926 RESID 115 (V): CB 31.518 31.518 30.413 1.105 RESID 115 (V): H 7.258 7.258 7.614 -0.356 RESID 116 (D): N 122.079 122.079 122.051 0.028 RESID 116 (D): HA 4.394 4.394 4.280 0.114 RESID 116 (D): C 177.940 177.940 177.403 0.537 RESID 116 (D): CA 57.524 57.524 57.133 0.391 RESID 116 (D): CB 41.438 41.438 40.929 0.509 RESID 116 (D): H 8.130 8.130 8.447 -0.318 RESID 117 (K): N 115.679 115.679 117.517 -1.838 RESID 117 (K): HA 4.457 4.457 4.397 0.060 RESID 117 (K): C 175.154 175.154 175.390 -0.236 RESID 117 (K): CA 55.119 55.119 54.955 0.164 RESID 117 (K): CB 31.742 31.742 31.420 0.322 RESID 117 (K): H 7.784 7.784 7.404 0.380 RESID 118 (E): N 113.466 113.466 115.415 -1.949 RESID 118 (E): HA 4.017 4.017 3.851 0.166 RESID 118 (E): C 176.099 176.099 175.784 0.315 RESID 118 (E): CA 58.048 58.048 57.409 0.639 RESID 118 (E): CB 26.576 26.576 27.116 -0.540 RESID 118 (E): H 7.853 7.853 8.133 -0.280 RESID 119 (M): N 119.276 119.276 115.889 3.387 RESID 119 (M): HA 4.835 4.835 4.617 0.218 RESID 119 (M): C 176.788 176.788 175.934 0.854 RESID 119 (M): CA 53.897 53.897 54.210 -0.313 RESID 119 (M): CB 33.223 33.223 32.743 0.480 RESID 119 (M): H 8.730 8.730 8.199 0.531 RESID 120 (Q): N 119.394 119.394 119.792 -0.398 RESID 120 (Q): HA 3.458 3.458 3.687 -0.229 RESID 120 (Q): C 177.221 177.221 177.122 0.099 RESID 120 (Q): CA 60.119 60.119 58.420 1.699 RESID 120 (Q): CB 27.740 27.740 26.807 0.933 RESID 120 (Q): H 8.922 8.922 8.252 0.670 RESID 121 (V): N 118.291 118.291 115.358 2.933 RESID 121 (V): HA 4.065 4.065 3.860 0.205 RESID 121 (V): C 177.440 177.440 176.826 0.614 RESID 121 (V): CA 63.567 63.567 64.057 -0.490 RESID 121 (V): CB 31.508 31.508 31.088 0.420 RESID 121 (V): H 7.959 7.959 7.440 0.519 RESID 122 (L): N 116.050 116.050 119.959 -3.909 RESID 122 (L): HA 3.890 3.890 4.284 -0.394 RESID 122 (L): C 177.909 177.909 178.658 -0.749 RESID 122 (L): CA 55.921 55.921 56.666 -0.745 RESID 122 (L): CB 41.909 41.909 40.154 1.755 RESID 122 (L): H 8.003 8.003 7.975 0.028 RESID 123 (V): N 119.994 119.994 120.625 -0.631 RESID 123 (V): HA 3.343 3.343 3.556 -0.213 RESID 123 (V): C 176.881 176.881 178.330 -1.449 RESID 123 (V): CA 68.195 68.195 67.038 1.157 RESID 123 (V): CB 31.126 31.126 30.658 0.468 RESID 123 (V): H 7.433 7.433 7.512 -0.079 RESID 124 (S): N 110.534 110.534 114.184 -3.650 RESID 124 (S): HA 3.924 3.924 4.306 -0.382 RESID 124 (S): C 177.355 177.355 176.819 0.536 RESID 124 (S): CA 61.195 61.195 61.495 -0.300 RESID 124 (S): CB 62.466 62.466 62.851 -0.385 RESID 124 (S): H 8.579 8.579 8.053 0.526 RESID 125 (R): N 121.901 121.901 121.862 0.039 RESID 125 (R): HA 3.604 3.604 3.919 -0.315 RESID 125 (R): C 175.053 175.053 178.769 -3.716 RESID 125 (R): CA 58.541 58.541 59.664 -1.123 RESID 125 (R): CB 29.283 29.283 30.169 -0.886 RESID 125 (R): H 6.537 6.537 7.301 -0.764 RESID 126 (I): N 118.185 118.185 120.025 -1.840 RESID 126 (I): HA 2.754 2.754 3.676 -0.922 RESID 126 (I): C 177.944 177.944 177.812 0.132 RESID 126 (I): CA 65.013 65.013 65.704 -0.691 RESID 126 (I): CB 38.037 38.037 37.529 0.508 RESID 126 (I): H 8.138 8.138 8.675 -0.537 RESID 127 (A): N 118.582 118.582 121.475 -2.893 RESID 127 (A): HA 3.847 3.847 3.981 -0.134 RESID 127 (A): C 179.165 179.165 179.380 -0.215 RESID 127 (A): CA 55.139 55.139 54.914 0.225 RESID 127 (A): CB 18.756 18.756 18.094 0.662 RESID 127 (A): H 7.372 7.372 7.686 -0.314 RESID 128 (A): N 120.589 120.589 122.467 -1.878 RESID 128 (A): HA 4.181 4.181 3.930 0.251 RESID 128 (A): C 180.820 180.820 179.242 1.578 RESID 128 (A): CA 55.222 55.222 55.081 0.141 RESID 128 (A): CB 17.855 17.855 18.130 -0.275 RESID 128 (A): H 7.119 7.119 7.887 -0.768 RESID 129 (W): N 121.711 121.711 118.339 3.372 RESID 129 (W): HA 4.743 4.743 4.295 0.448 RESID 129 (W): C 181.445 181.445 179.076 2.369 RESID 129 (W): CA 57.997 57.997 60.249 -2.252 RESID 129 (W): CB 28.592 28.592 28.690 -0.098 RESID 129 (W): H 8.934 8.934 8.176 0.758 RESID 130 (M): N 117.930 117.930 119.308 -1.378 RESID 130 (M): HA 4.382 4.382 4.457 -0.075 RESID 130 (M): C 177.758 177.758 178.565 -0.807 RESID 130 (M): CA 60.286 60.286 59.823 0.463 RESID 130 (M): CB 35.403 35.403 32.513 2.890 RESID 130 (M): H 9.051 9.051 8.762 0.289 RESID 131 (A): N 121.765 121.765 121.944 -0.179 RESID 131 (A): HA 4.042 4.042 4.305 -0.263 RESID 131 (A): C 179.025 179.025 179.793 -0.768 RESID 131 (A): CA 56.362 56.362 55.338 1.024 RESID 131 (A): CB 17.704 17.704 18.299 -0.595 RESID 131 (A): H 8.563 8.563 8.154 0.409 RESID 132 (T): N 115.132 115.132 116.690 -1.558 RESID 132 (T): HA 4.081 4.081 3.962 0.119 RESID 132 (T): C 176.164 176.164 176.160 0.004 RESID 132 (T): CA 67.292 67.292 68.114 -0.822 RESID 132 (T): CB 69.246 69.246 69.045 0.201 RESID 132 (T): H 8.756 8.756 8.258 0.498 RESID 133 (Y): N 122.937 122.937 123.637 -0.700 RESID 133 (Y): HA 4.181 4.181 4.306 -0.125 RESID 133 (Y): C 179.166 179.166 177.905 1.261 RESID 133 (Y): CA 63.809 63.809 62.078 1.730 RESID 133 (Y): CB 39.222 39.222 38.587 0.635 RESID 133 (Y): H 8.286 8.286 8.187 0.099 RESID 134 (L): N 119.448 119.448 120.932 -1.484 RESID 134 (L): HA 3.861 3.861 3.913 -0.052 RESID 134 (L): C 177.704 177.704 178.656 -0.952 RESID 134 (L): CA 59.294 59.294 57.881 1.413 RESID 134 (L): CB 42.794 42.794 41.521 1.273 RESID 134 (L): H 8.719 8.719 8.744 -0.025 RESID 135 (N): N 116.570 116.570 116.814 -0.244 RESID 135 (N): HA 4.351 4.351 4.629 -0.278 RESID 135 (N): C 176.527 176.527 177.138 -0.611 RESID 135 (N): CA 56.669 56.669 56.789 -0.120 RESID 135 (N): CB 39.248 39.248 38.553 0.695 RESID 135 (N): H 8.496 8.496 8.756 -0.260 RESID 136 (D): N 115.542 115.542 117.292 -1.750 RESID 136 (D): HA 4.359 4.359 4.618 -0.259 RESID 136 (D): C 177.386 177.386 177.547 -0.161 RESID 136 (D): CA 56.382 56.382 56.221 0.161 RESID 136 (D): CB 40.841 40.841 41.919 -1.078 RESID 136 (D): H 8.573 8.573 8.396 0.177 RESID 137 (H): N 113.432 113.432 117.673 -4.241 RESID 137 (H): HA 4.582 4.582 4.501 0.081 RESID 137 (H): C 175.878 175.878 177.146 -1.268 RESID 137 (H): CA 56.628 56.628 59.265 -2.637 RESID 137 (H): CB 30.913 30.913 30.556 0.357 RESID 137 (H): H 7.957 7.957 8.070 -0.113 RESID 138 (L): N 117.772 117.772 120.298 -2.526 RESID 138 (L): HA 4.454 4.454 4.209 0.245 RESID 138 (L): C 177.099 177.099 178.554 -1.455 RESID 138 (L): CA 55.938 55.938 56.820 -0.882 RESID 138 (L): CB 43.158 43.158 41.642 1.516 RESID 138 (L): H 7.235 7.235 7.869 -0.634 RESID 139 (E): N 121.781 121.781 120.185 1.596 RESID 139 (E): HA 4.278 4.278 4.066 0.212 RESID 139 (E): CA 60.970 60.970 62.018 -1.048 RESID 139 (E): CB 27.733 27.733 28.271 -0.538 RESID 139 (E): H 8.691 8.691 8.700 -0.009 RESID 140 (P): HA 4.213 4.213 4.248 -0.035 RESID 140 (P): C 179.202 179.202 178.336 0.866 RESID 140 (P): CA 66.515 66.515 65.314 1.201 RESID 140 (P): CB 30.826 30.826 31.298 -0.472 RESID 141 (W): N 117.988 117.988 119.382 -1.394 RESID 141 (W): HA 3.845 3.845 4.273 -0.428 RESID 141 (W): C 179.330 179.330 178.473 0.857 RESID 141 (W): CA 62.305 62.305 60.455 1.850 RESID 141 (W): CB 28.901 28.901 29.264 -0.363 RESID 141 (W): H 7.126 7.126 7.543 -0.417 RESID 142 (I): N 122.780 122.780 118.328 4.452 RESID 142 (I): HA 2.866 2.866 3.574 -0.708 RESID 142 (I): C 179.071 179.071 178.593 0.478 RESID 142 (I): CA 66.268 66.268 65.629 0.639 RESID 142 (I): CB 38.412 38.412 37.398 1.014 RESID 142 (I): H 8.451 8.451 8.769 -0.318 RESID 143 (Q): N 116.654 116.654 117.528 -0.874 RESID 143 (Q): HA 3.921 3.921 3.888 0.033 RESID 143 (Q): C 179.269 179.269 178.783 0.486 RESID 143 (Q): CA 58.567 58.567 58.397 0.170 RESID 143 (Q): CB 28.166 28.166 27.585 0.581 RESID 143 (Q): H 8.579 8.579 7.782 0.797 RESID 144 (E): N 119.086 119.086 118.849 0.237 RESID 144 (E): HA 4.118 4.118 4.112 0.006 RESID 144 (E): C 176.687 176.687 176.995 -0.308 RESID 144 (E): CA 57.752 57.752 58.344 -0.592 RESID 144 (E): CB 30.029 30.029 28.770 1.259 RESID 144 (E): H 7.515 7.515 7.697 -0.182 RESID 145 (N): N 117.324 117.324 115.000 2.324 RESID 145 (N): HA 4.480 4.480 4.823 -0.343 RESID 145 (N): C 173.814 173.814 175.012 -1.198 RESID 145 (N): CA 53.672 53.672 52.935 0.737 RESID 145 (N): CB 38.365 38.365 39.727 -1.363 RESID 145 (N): H 7.157 7.157 7.965 -0.808 RESID 146 (G): N 105.257 105.257 107.629 -2.372 RESID 146 (G): C 176.096 176.096 173.836 2.260 RESID 146 (G): CA 45.781 45.781 44.950 0.831 RESID 146 (G): H 7.477 7.477 7.832 -0.355 RESID 147 (G): N 108.817 108.817 106.629 2.188 RESID 147 (G): C 173.415 173.415 173.752 -0.337 RESID 147 (G): CA 44.737 44.737 44.161 0.576 RESID 147 (G): H 8.591 8.591 7.024 1.567 RESID 148 (W): N 118.448 118.448 121.226 -2.778 RESID 148 (W): HA 4.475 4.475 4.371 0.104 RESID 148 (W): C 178.505 178.505 177.786 0.719 RESID 148 (W): CA 60.582 60.582 61.160 -0.578 RESID 148 (W): CB 29.869 29.869 29.646 0.223 RESID 148 (W): H 8.760 8.760 8.666 0.094 RESID 149 (D): N 118.019 118.019 119.089 -1.070 RESID 149 (D): HA 4.447 4.447 4.439 0.008 RESID 149 (D): C 179.704 179.704 177.931 1.773 RESID 149 (D): CA 57.923 57.923 58.267 -0.343 RESID 149 (D): CB 40.560 40.560 39.883 0.677 RESID 149 (D): H 8.884 8.884 8.857 0.027 RESID 150 (T): N 117.895 117.895 115.747 2.148 RESID 150 (T): HA 4.013 4.013 4.057 -0.044 RESID 150 (T): C 174.999 174.999 176.113 -1.114 RESID 150 (T): CA 66.716 66.716 66.305 0.411 RESID 150 (T): CB 68.405 68.405 68.475 -0.070 RESID 150 (T): H 7.629 7.629 8.146 -0.517 RESID 151 (F): N 122.344 122.344 119.071 3.273 RESID 151 (F): HA 3.122 3.122 4.446 -1.324 RESID 151 (F): C 176.998 176.998 178.077 -1.079 RESID 151 (F): CA 62.525 62.525 60.951 1.574 RESID 151 (F): CB 38.307 38.307 37.937 0.370 RESID 151 (F): H 6.603 6.603 7.381 -0.778 RESID 152 (V): N 118.294 118.294 117.214 1.080 RESID 152 (V): HA 3.101 3.101 4.020 -0.919 RESID 152 (V): C 178.490 178.490 177.651 0.839 RESID 152 (V): CA 67.028 67.028 65.397 1.631 RESID 152 (V): CB 31.872 31.872 32.179 -0.307 RESID 152 (V): H 8.111 8.111 7.417 0.694 RESID 153 (E): N 121.030 121.030 120.637 0.393 RESID 153 (E): HA 3.919 3.919 4.061 -0.142 RESID 153 (E): C 178.373 178.373 177.958 0.415 RESID 153 (E): CA 59.578 59.578 59.162 0.416 RESID 153 (E): CB 29.661 29.661 29.462 0.199 RESID 153 (E): H 7.620 7.620 8.287 -0.667 RESID 154 (L): N 116.604 116.604 117.363 -0.759 RESID 154 (L): HA 4.047 4.047 4.081 -0.034 RESID 154 (L): C 178.629 178.629 178.206 0.423 RESID 154 (L): CA 56.711 56.711 56.463 0.248 RESID 154 (L): CB 44.812 44.812 42.530 2.282 RESID 154 (L): H 7.638 7.638 7.448 0.190 RESID 155 (Y): N 114.594 114.594 115.985 -1.391 RESID 155 (Y): HA 4.191 4.191 4.793 -0.602 RESID 155 (Y): C 176.318 176.318 176.329 -0.011 RESID 155 (Y): CA 59.639 59.639 56.927 2.712 RESID 155 (Y): CB 39.265 39.265 37.735 1.530 RESID 155 (Y): H 8.410 8.410 8.424 -0.014 RESID 156 (G): N 109.181 109.181 108.796 0.385 RESID 156 (G): C 173.651 173.651 173.693 -0.042 RESID 156 (G): CA 45.568 45.568 44.889 0.679 RESID 156 (G): H 8.291 8.291 7.704 0.587 RESID 157 (N): N 118.723 118.723 119.292 -0.569 RESID 157 (N): HA 4.643 4.643 4.846 -0.203 RESID 157 (N): C 175.375 175.375 176.021 -0.646 RESID 157 (N): CA 53.565 53.565 51.653 1.912 RESID 157 (N): CB 38.873 38.873 40.903 -2.030 RESID 157 (N): H 8.696 8.696 8.477 0.219 RESID 158 (N): N 119.472 119.472 122.482 -3.010 RESID 158 (N): HA 4.646 4.646 4.819 -0.173 RESID 158 (N): C 178.083 178.083 175.768 2.315 RESID 158 (N): CA 53.748 53.748 53.258 0.490 RESID 158 (N): CB 39.095 39.095 38.078 1.017 RESID 158 (N): H 8.624 8.624 8.734 -0.110 RESID 159 (A): N 123.431 123.431 123.669 -0.238 RESID 159 (A): HA 4.169 4.169 3.996 0.173 RESID 159 (A): C 175.014 175.014 178.783 -3.769 RESID 159 (A): CA 53.813 53.813 55.306 -1.493 RESID 159 (A): CB 19.155 19.155 18.378 0.777 RESID 159 (A): H 8.122 8.122 8.144 -0.022 RESID 160 (A): N 121.756 121.756 119.458 2.298 RESID 160 (A): HA 4.244 4.244 4.106 0.138 RESID 160 (A): C 177.689 177.689 179.049 -1.360 RESID 160 (A): CA 53.292 53.292 54.513 -1.221 RESID 160 (A): CB 18.921 18.921 18.154 0.767 RESID 160 (A): H 8.267 8.267 8.379 -0.112 RESID 161 (A): N 122.470 122.470 121.956 0.514 RESID 161 (A): HA 4.182 4.182 3.958 0.224 RESID 161 (A): C 178.467 178.467 179.918 -1.451 RESID 161 (A): CA 53.662 53.662 55.173 -1.511 RESID 161 (A): CB 19.216 19.216 18.395 0.821 RESID 161 (A): H 8.016 8.016 8.173 -0.157 RESID 162 (E): N 118.796 118.796 117.147 1.649 RESID 162 (E): HA 4.175 4.175 3.952 0.223 RESID 162 (E): C 177.015 177.015 178.970 -1.955 RESID 162 (E): CA 57.700 57.700 58.787 -1.087 RESID 162 (E): CB 29.955 29.955 29.153 0.802 RESID 162 (E): H 8.317 8.317 8.562 -0.245 RESID 163 (S): N 115.527 115.527 116.045 -0.518 RESID 163 (S): HA 4.379 4.379 4.223 0.156 RESID 163 (S): C 174.861 174.861 177.237 -2.376 RESID 163 (S): CA 59.413 59.413 61.005 -1.593 RESID 163 (S): CB 63.569 63.569 63.092 0.477 RESID 163 (S): H 8.153 8.153 7.646 0.507 RESID 164 (R): N 122.191 122.191 119.622 2.569 RESID 164 (R): HA 4.324 4.324 4.240 0.084 RESID 164 (R): CA 56.755 56.755 57.010 -0.255 RESID 164 (R): CB 30.636 30.636 29.787 0.849 RESID 164 (R): H 8.052 8.052 8.346 -0.294 RESID 165 (K): N 121.375 121.375 119.847 1.528 RESID 165 (K): HA 4.254 4.254 4.245 0.009 RESID 165 (K): CA 57.334 57.334 58.011 -0.677 RESID 165 (K): CB 32.996 32.996 32.373 0.623 RESID 165 (K): H 8.153 8.153 7.605 0.548 RESID 166 (G): N 109.574 109.574 106.825 2.749 RESID 166 (G): C 176.210 176.210 176.582 -0.372 RESID 166 (G): CA 45.768 45.768 47.169 -1.401 RESID 166 (G): H 8.467 8.467 7.633 0.834 RESID 167 (Q): N 119.816 119.816 119.729 0.087 RESID 167 (Q): HA 4.315 4.315 4.162 0.153 RESID 167 (Q): CA 56.242 56.242 58.286 -2.044 RESID 167 (Q): CB 29.532 29.532 28.141 1.391 RESID 167 (Q): H 8.156 8.156 8.603 -0.447 RESID 168 (E): N 121.814 121.814 118.509 3.305 RESID 168 (E): HA 4.221 4.221 4.308 -0.087 RESID 168 (E): CA 57.379 57.379 56.830 0.549 RESID 168 (E): CB 30.090 30.090 28.987 1.103 RESID 168 (E): H 8.551 8.551 7.681 0.870 RESID 169 (R): N 121.365 121.365 119.359 2.006 RESID 169 (R): HA 4.424 4.424 4.251 0.173 RESID 169 (R): CA 56.261 56.261 57.017 -0.756 RESID 169 (R): CB 30.948 30.948 30.056 0.892 RESID 169 (R): H 8.300 8.300 7.388 0.912 RESID 170 (L): N 123.133 123.133 119.714 3.419 RESID 170 (L): HA 4.305 4.305 4.446 -0.141 RESID 170 (L): CA 55.390 55.390 54.623 0.767 RESID 170 (L): CB 42.448 42.448 40.787 1.661 RESID 170 (L): H 8.194 8.194 7.493 0.701 N HA C CA CB H RESID 4 (S): 2.364 0.147 0.661 -1.055 1.092 0.277 RESID 5 (N): 2.126 -0.459 -0.850 0.894 0.330 0.831 RESID 6 (R): -0.647 -0.095 -0.509 0.563 ----- 0.355 RESID 7 (E): -1.835 0.006 0.211 0.085 0.687 0.206 RESID 8 (L): 2.461 -0.025 -0.168 0.867 1.363 0.207 RESID 9 (V): -0.048 0.145 2.234 1.760 0.645 0.387 RESID 10 (V): -3.623 -0.453 0.954 0.098 0.989 -0.037 RESID 11 (D): 2.497 -0.071 -1.035 1.827 2.636 -0.073 RESID 12 (F): 0.382 -0.226 0.930 2.107 0.900 0.864 RESID 13 (L): -3.652 0.054 0.621 -0.475 0.118 0.183 RESID 14 (S): -0.430 0.072 0.549 1.125 -0.531 -0.087 RESID 15 (Y): 3.317 0.152 1.187 -1.214 -0.028 0.306 RESID 16 (K): 1.710 -0.295 1.259 -0.204 -2.357 0.833 RESID 17 (L): -1.717 0.006 -1.913 0.968 0.022 0.270 RESID 18 (S): 3.181 0.568 2.512 -0.016 -0.115 0.176 RESID 19 (Q): 5.238 -0.168 0.484 0.843 0.558 0.011 RESID 20 (K): -1.349 -0.083 -1.861 -1.665 -0.881 -0.418 RESID 21 (G): -1.645 ----- 0.139 0.327 ----- -0.614 RESID 22 (Y): 0.506 0.265 0.657 -1.604 -0.945 -0.348 RESID 23 (S): 0.070 0.246 0.372 0.456 0.510 -0.150 RESID 24 (W): -0.186 -0.430 -0.557 0.734 0.466 0.062 RESID 25 (S): -4.908 1.270 -0.823 0.541 1.098 0.322 RESID 26 (Q): -0.110 0.003 0.198 -0.371 0.646 -0.825 RESID 27 (F): 1.385 -0.076 0.539 0.379 1.144 -0.160 RESID 28 (S): -2.227 -0.375 -0.387 0.403 -0.673 -0.039 RESID 29 (D): 4.408 -0.215 -1.445 -1.005 -0.109 0.016 RESID 30 (V): -0.147 0.453 -0.197 -4.016 1.713 0.385 RESID 31 (E): 7.346 -0.247 -0.984 0.218 0.692 0.298 RESID 32 (E): 1.890 0.150 -0.983 -2.514 0.833 0.469 RESID 33 (N): 4.431 -0.047 -0.322 -1.026 -0.790 0.748 RESID 34 (R): 0.501 -0.251 1.746 0.844 -0.228 0.824 RESID 35 (T): 1.235 -0.341 0.110 1.163 0.358 -0.141 RESID 36 (E): -3.006 -0.109 -0.371 -0.033 0.064 -0.487 RESID 37 (A): 0.765 0.230 ----- -0.326 0.013 0.236 RESID 38 (P): ----- 0.035 0.253 0.797 -0.241 ----- RESID 39 (E): 4.087 0.176 1.230 0.306 1.324 0.073 RESID 40 (G): 3.813 ----- 0.374 1.040 ----- 0.909 RESID 41 (T): -1.540 0.171 0.195 -1.986 1.045 0.357 RESID 42 (E): 4.328 -0.037 -0.270 -0.057 0.070 0.067 RESID 43 (S): -1.039 0.383 -0.462 -2.113 1.232 -0.124 RESID 44 (E): -0.598 0.072 -0.098 -0.248 0.645 -0.120 RESID 45 (A): -0.224 0.042 0.786 0.352 0.291 0.566 RESID 46 (V): -0.841 -0.258 -1.414 -0.869 0.188 0.071 RESID 47 (K): -0.035 -0.178 0.098 0.237 0.861 -1.292 RESID 48 (Q): -2.401 -0.418 -0.905 1.131 -0.033 0.196 RESID 49 (A): -2.894 -0.148 0.208 0.511 -0.034 -0.272 RESID 50 (L): 0.426 -0.024 0.261 0.066 0.757 0.082 RESID 51 (R): -0.551 0.470 0.540 1.946 2.259 0.621 RESID 52 (E): -3.644 0.000 1.519 0.480 0.366 0.008 RESID 53 (A): 1.728 0.362 1.706 0.932 0.649 0.186 RESID 54 (G): -0.215 ----- 0.491 -0.193 ----- 0.814 RESID 55 (D): 1.749 0.124 1.042 0.288 -1.305 0.333 RESID 56 (E): 3.322 0.058 0.098 0.954 -0.185 0.609 RESID 57 (F): 1.171 -0.242 -0.509 2.889 0.868 1.109 RESID 58 (E): -1.005 -0.019 -0.900 0.326 0.076 -0.162 RESID 59 (L): 2.141 0.176 0.661 0.470 1.896 0.582 RESID 60 (R): -1.694 -0.157 ----- -0.167 0.367 0.040 RESID 64 (A): -0.070 0.044 ----- -0.245 0.309 0.255 RESID 65 (F): -3.779 ----- -1.409 ----- 0.897 0.400 RESID 66 (S): 2.494 0.042 -0.301 -0.241 0.369 -0.586 RESID 67 (D): 1.765 0.001 -0.614 -1.201 -0.582 0.399 RESID 68 (L): 2.500 -0.250 0.972 1.289 1.625 1.049 RESID 69 (T): -3.031 -0.054 1.472 0.392 0.367 0.985 RESID 70 (S): 1.356 0.199 2.485 0.593 -0.150 -0.033 RESID 71 (Q): 0.008 0.146 -0.940 0.501 ----- 0.181 RESID 72 (L): -1.739 0.207 ----- -1.537 0.769 -0.446 RESID 73 (H): 6.714 0.121 0.134 -0.018 -0.377 -0.134 RESID 74 (I): -0.537 -0.045 -0.975 -0.684 1.375 0.812 RESID 75 (T): -8.157 0.237 ----- 0.414 0.960 -0.717 RESID 76 (P): ----- 0.186 ----- 3.607 -0.461 ----- RESID 77 (G): ----- ----- -0.910 -1.451 ----- ----- RESID 78 (T): -3.798 0.720 0.189 -1.296 1.669 -0.347 RESID 79 (A): 0.989 -0.167 -0.457 2.713 2.280 -0.453 RESID 80 (Y): -0.145 -1.579 0.482 1.405 -1.342 0.818 RESID 81 (Q): 0.632 -0.222 1.386 1.199 -1.110 0.554 RESID 82 (S): -0.563 -0.047 -1.303 1.606 -0.187 0.327 RESID 83 (F): 0.840 -0.619 -0.478 3.466 0.193 0.112 RESID 84 (E): -2.528 0.096 -0.319 -0.472 0.981 0.342 RESID 85 (Q): -0.479 -0.030 0.657 0.606 0.612 0.078 RESID 86 (V): -0.887 -0.306 0.200 1.749 0.600 0.516 RESID 87 (V): -2.293 -0.134 -0.278 2.005 0.898 0.189 RESID 88 (N): -0.851 -0.409 1.035 -1.524 -1.317 -0.067 RESID 89 (E): -1.982 0.040 -1.056 0.029 1.403 -0.590 RESID 90 (L): 3.911 -0.327 -1.961 0.686 0.520 -0.148 RESID 91 (F): -6.851 0.838 0.910 -1.849 -0.712 -0.412 RESID 92 (R): 3.045 0.462 0.440 2.087 0.630 0.327 RESID 93 (D): -5.520 0.156 0.296 -1.996 -1.055 0.972 RESID 94 (G): 0.455 ----- -2.997 0.349 ----- -0.101 RESID 95 (V): -4.331 0.009 -1.019 -1.432 4.153 0.074 RESID 96 (N): -8.567 -1.353 -1.866 1.523 -1.204 -1.288 RESID 97 (W): -1.593 -0.650 -0.173 -1.033 2.442 -0.525 RESID 98 (G): 0.578 ----- 0.304 1.979 ----- -0.273 RESID 99 (R): -2.147 -0.290 -0.774 1.295 2.148 0.205 RESID 100 (I): 1.602 0.331 0.227 2.706 0.074 0.582 RESID 101 (V): 1.706 -0.302 0.626 0.899 0.198 1.084 RESID 102 (A): 0.665 -0.950 -1.826 0.558 1.535 0.068 RESID 103 (F): -0.082 -0.043 -0.307 -0.280 0.210 0.200 RESID 104 (F): 2.371 -0.258 0.257 3.272 -0.153 0.205 RESID 105 (S): -2.237 0.112 0.841 1.887 0.303 0.381 RESID 106 (F): 2.291 0.173 -1.729 -0.082 0.177 0.460 RESID 107 (G): -0.267 ----- 0.562 1.662 ----- 0.018 RESID 108 (G): -2.081 ----- -1.298 1.555 ----- 0.417 RESID 109 (A): 0.160 0.130 2.099 0.563 0.366 0.082 RESID 110 (L): -1.338 0.037 1.153 0.263 1.680 0.773 RESID 111 (C): 0.837 -0.083 -1.220 1.163 -0.531 0.246 RESID 112 (V): -1.640 -0.133 -0.932 1.113 0.918 0.356 RESID 113 (E): -0.432 0.167 -1.030 0.600 1.327 -0.368 RESID 114 (S): -1.382 -0.347 -0.490 1.815 -0.904 0.220 RESID 115 (V): -1.137 -0.201 -2.289 0.926 1.105 -0.356 RESID 116 (D): 0.028 0.114 0.537 0.391 0.509 -0.318 RESID 117 (K): -1.838 0.060 -0.236 0.164 0.322 0.380 RESID 118 (E): -1.949 0.166 0.315 0.639 -0.540 -0.280 RESID 119 (M): 3.387 0.218 0.854 -0.313 0.480 0.531 RESID 120 (Q): -0.398 -0.229 0.099 1.699 0.933 0.670 RESID 121 (V): 2.933 0.205 0.614 -0.490 0.420 0.519 RESID 122 (L): -3.909 -0.394 -0.749 -0.745 1.755 0.028 RESID 123 (V): -0.631 -0.213 -1.449 1.157 0.468 -0.079 RESID 124 (S): -3.650 -0.382 0.536 -0.300 -0.385 0.526 RESID 125 (R): 0.039 -0.315 -3.716 -1.123 -0.886 -0.764 RESID 126 (I): -1.840 -0.922 0.132 -0.691 0.508 -0.537 RESID 127 (A): -2.893 -0.134 -0.215 0.225 0.662 -0.314 RESID 128 (A): -1.878 0.251 1.578 0.141 -0.275 -0.768 RESID 129 (W): 3.372 0.448 2.369 -2.252 -0.098 0.758 RESID 130 (M): -1.378 -0.075 -0.807 0.463 2.890 0.289 RESID 131 (A): -0.179 -0.263 -0.768 1.024 -0.595 0.409 RESID 132 (T): -1.558 0.119 0.004 -0.822 0.201 0.498 RESID 133 (Y): -0.700 -0.125 1.261 1.730 0.635 0.099 RESID 134 (L): -1.484 -0.052 -0.952 1.413 1.273 -0.025 RESID 135 (N): -0.244 -0.278 -0.611 -0.120 0.695 -0.260 RESID 136 (D): -1.750 -0.259 -0.161 0.161 -1.078 0.177 RESID 137 (H): -4.241 0.081 -1.268 -2.637 0.357 -0.113 RESID 138 (L): -2.526 0.245 -1.455 -0.882 1.516 -0.634 RESID 139 (E): 1.596 0.212 ----- -1.048 -0.538 -0.009 RESID 140 (P): ----- -0.035 0.866 1.201 -0.472 ----- RESID 141 (W): -1.394 -0.428 0.857 1.850 -0.363 -0.417 RESID 142 (I): 4.452 -0.708 0.478 0.639 1.014 -0.318 RESID 143 (Q): -0.874 0.033 0.486 0.170 0.581 0.797 RESID 144 (E): 0.237 0.006 -0.308 -0.592 1.259 -0.182 RESID 145 (N): 2.324 -0.343 -1.198 0.737 -1.363 -0.808 RESID 146 (G): -2.372 ----- 2.260 0.831 ----- -0.355 RESID 147 (G): 2.188 ----- -0.337 0.576 ----- 1.567 RESID 148 (W): -2.778 0.104 0.719 -0.578 0.223 0.094 RESID 149 (D): -1.070 0.008 1.773 -0.343 0.677 0.027 RESID 150 (T): 2.148 -0.044 -1.114 0.411 -0.070 -0.517 RESID 151 (F): 3.273 -1.324 -1.079 1.574 0.370 -0.778 RESID 152 (V): 1.080 -0.919 0.839 1.631 -0.307 0.694 RESID 153 (E): 0.393 -0.142 0.415 0.416 0.199 -0.667 RESID 154 (L): -0.759 -0.034 0.423 0.248 2.282 0.190 RESID 155 (Y): -1.391 -0.602 -0.011 2.712 1.530 -0.014 RESID 156 (G): 0.385 ----- -0.042 0.679 ----- 0.587 RESID 157 (N): -0.569 -0.203 -0.646 1.912 -2.030 0.219 RESID 158 (N): -3.010 -0.173 2.315 0.490 1.017 -0.110 RESID 159 (A): -0.238 0.173 -3.769 -1.493 0.777 -0.022 RESID 160 (A): 2.298 0.138 -1.360 -1.221 0.767 -0.112 RESID 161 (A): 0.514 0.224 -1.451 -1.511 0.821 -0.157 RESID 162 (E): 1.649 0.223 -1.955 -1.087 0.802 -0.245 RESID 163 (S): -0.518 0.156 -2.376 -1.593 0.477 0.507 RESID 164 (R): 2.569 0.084 ----- -0.255 0.849 -0.294 RESID 165 (K): 1.528 0.009 ----- -0.677 0.623 0.548 RESID 166 (G): 2.749 ----- -0.372 -1.401 ----- 0.834 RESID 167 (Q): 0.087 0.153 ----- -2.044 1.391 -0.447 RESID 168 (E): 3.305 -0.087 ----- 0.549 1.103 0.870 RESID 169 (R): 2.006 0.173 ----- -0.756 0.892 0.912 RESID 170 (L): 3.419 -0.141 ----- 0.767 1.661 0.701 DATA CS_STAT_INFO N RMS: 2.543 ppm Count: 160 Average Difference: 0.058 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 176 Average Difference: 0.014 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 152 Average Difference: 0.095 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 164 Average Difference: -0.253 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.050 ppm Count: 151 Average Difference: -0.457 +/- 0.949 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 160 Average Difference: -0.127 +/- 0.488 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.611 -0.236 RESID 3 (Q): C 176.529 176.529 178.099 -1.570 RESID 3 (Q): CA 56.755 56.755 57.414 -0.659 RESID 3 (Q): CB 29.317 29.317 29.334 -0.017 RESID 4 (S): N 116.817 116.817 115.592 1.225 RESID 4 (S): HA 4.446 4.446 4.392 0.054 RESID 4 (S): C 176.098 176.098 175.693 0.405 RESID 4 (S): CA 59.147 59.147 60.795 -1.648 RESID 4 (S): CB 63.459 63.459 62.640 0.819 RESID 4 (S): H 8.641 8.641 8.652 -0.011 RESID 5 (N): N 122.817 122.817 119.080 3.737 RESID 5 (N): HA 4.036 4.036 4.281 -0.245 RESID 5 (N): C 176.367 176.367 176.733 -0.366 RESID 5 (N): CA 56.222 56.222 54.756 1.466 RESID 5 (N): CB 38.469 38.469 37.422 1.047 RESID 5 (N): H 8.589 8.589 8.490 0.099 RESID 6 (R): N 120.088 120.088 120.898 -0.810 RESID 6 (R): HA 3.920 3.920 3.968 -0.048 RESID 6 (R): C 177.286 177.286 177.775 -0.489 RESID 6 (R): CA 59.911 59.911 59.606 0.305 RESID 6 (R): H 8.230 8.230 8.196 0.034 RESID 7 (E): N 117.907 117.907 119.577 -1.670 RESID 7 (E): HA 3.882 3.882 3.921 -0.039 RESID 7 (E): C 179.300 179.300 178.802 0.498 RESID 7 (E): CA 59.466 59.466 59.416 0.050 RESID 7 (E): CB 29.693 29.693 28.907 0.786 RESID 7 (E): H 7.975 7.975 8.329 -0.354 RESID 8 (L): N 119.766 119.766 118.573 1.193 RESID 8 (L): HA 3.856 3.856 3.826 0.030 RESID 8 (L): C 178.375 178.375 179.146 -0.771 RESID 8 (L): CA 58.251 58.251 58.259 -0.008 RESID 8 (L): CB 42.104 42.104 40.590 1.514 RESID 8 (L): H 7.749 7.749 7.390 0.359 RESID 9 (V): N 117.742 117.742 117.536 0.206 RESID 9 (V): HA 3.665 3.665 3.727 -0.062 RESID 9 (V): C 179.838 179.838 177.783 2.055 RESID 9 (V): CA 67.818 67.818 66.614 1.204 RESID 9 (V): CB 32.498 32.498 31.656 0.842 RESID 9 (V): H 7.716 7.716 7.151 0.565 RESID 10 (V): N 117.760 117.760 120.755 -2.995 RESID 10 (V): HA 2.815 2.815 2.927 -0.112 RESID 10 (V): C 178.668 178.668 177.232 1.436 RESID 10 (V): CA 67.110 67.110 67.246 -0.136 RESID 10 (V): CB 31.467 31.467 31.128 0.338 RESID 10 (V): H 8.426 8.426 8.541 -0.115 RESID 11 (D): N 121.135 121.135 118.488 2.647 RESID 11 (D): HA 4.064 4.064 4.184 -0.120 RESID 11 (D): C 177.488 177.488 178.221 -0.733 RESID 11 (D): CA 58.996 58.996 57.492 1.504 RESID 11 (D): CB 43.390 43.390 41.021 2.369 RESID 11 (D): H 8.192 8.192 8.607 -0.415 RESID 12 (F): N 120.222 120.222 119.801 0.421 RESID 12 (F): HA 3.963 3.963 4.380 -0.417 RESID 12 (F): C 178.008 178.008 177.052 0.956 RESID 12 (F): CA 63.432 63.432 60.316 3.116 RESID 12 (F): CB 40.081 40.081 39.502 0.579 RESID 12 (F): H 8.246 8.246 7.416 0.830 RESID 13 (L): N 116.847 116.847 120.897 -4.050 RESID 13 (L): HA 3.977 3.977 3.642 0.335 RESID 13 (L): C 179.511 179.511 178.328 1.183 RESID 13 (L): CA 58.421 58.421 58.718 -0.296 RESID 13 (L): CB 41.726 41.726 41.360 0.366 RESID 13 (L): H 8.918 8.918 8.455 0.463 RESID 14 (S): N 114.271 114.271 113.745 0.526 RESID 14 (S): HA 4.272 4.272 4.147 0.125 RESID 14 (S): C 177.166 177.166 176.248 0.918 RESID 14 (S): CA 62.926 62.926 61.230 1.696 RESID 14 (S): CB 62.677 62.677 63.052 -0.375 RESID 14 (S): H 8.559 8.559 7.787 0.772 RESID 15 (Y): N 125.292 125.292 121.802 3.490 RESID 15 (Y): HA 4.389 4.389 4.148 0.241 RESID 15 (Y): C 178.269 178.269 176.591 1.678 RESID 15 (Y): CA 60.215 60.215 60.637 -0.422 RESID 15 (Y): CB 38.151 38.151 38.314 -0.163 RESID 15 (Y): H 8.305 8.305 7.325 0.980 RESID 16 (K): N 120.173 120.173 118.684 1.489 RESID 16 (K): HA 3.804 3.804 3.835 -0.031 RESID 16 (K): C 180.415 180.415 178.882 1.533 RESID 16 (K): CA 57.438 57.438 56.962 0.476 RESID 16 (K): CB 30.037 30.037 31.901 -1.864 RESID 16 (K): H 8.264 8.264 7.735 0.529 RESID 17 (L): N 118.800 118.800 119.397 -0.597 RESID 17 (L): HA 4.058 4.058 4.182 -0.124 RESID 17 (L): C 177.105 177.105 178.712 -1.607 RESID 17 (L): CA 58.793 58.793 55.788 3.005 RESID 17 (L): CB 41.425 41.425 40.017 1.408 RESID 17 (L): H 8.693 8.693 8.092 0.601 RESID 18 (S): N 117.762 117.762 114.628 3.134 RESID 18 (S): HA 4.706 4.706 4.106 0.600 RESID 18 (S): C 178.503 178.503 176.114 2.389 RESID 18 (S): CA 61.704 61.704 61.335 0.369 RESID 18 (S): CB 62.859 62.859 62.938 -0.079 RESID 18 (S): H 8.437 8.437 7.794 0.643 RESID 19 (Q): N 122.817 122.817 117.379 5.438 RESID 19 (Q): HA 4.018 4.018 4.110 -0.092 RESID 19 (Q): C 177.172 177.172 177.002 0.170 RESID 19 (Q): CA 58.499 58.499 57.661 0.838 RESID 19 (Q): CB 28.990 28.990 28.423 0.567 RESID 19 (Q): H 7.652 7.652 7.596 0.056 RESID 20 (K): N 116.692 116.692 116.829 -0.137 RESID 20 (K): HA 4.425 4.425 4.478 -0.053 RESID 20 (K): C 175.539 175.539 177.396 -1.857 RESID 20 (K): CA 54.153 54.153 55.700 -1.547 RESID 20 (K): CB 32.916 32.916 33.982 -1.066 RESID 20 (K): H 7.266 7.266 7.574 -0.308 RESID 21 (G): N 105.457 105.457 106.844 -1.387 RESID 21 (G): C 174.021 174.021 174.111 -0.090 RESID 21 (G): CA 45.456 45.456 45.177 0.279 RESID 21 (G): H 7.589 7.589 8.265 -0.676 RESID 22 (Y): N 119.668 119.668 119.736 -0.068 RESID 22 (Y): HA 5.116 5.116 4.863 0.253 RESID 22 (Y): C 175.042 175.042 174.962 0.080 RESID 22 (Y): CA 55.437 55.437 56.839 -1.402 RESID 22 (Y): CB 41.219 41.219 41.151 0.068 RESID 22 (Y): H 7.842 7.842 8.285 -0.443 RESID 23 (S): N 115.031 115.031 114.640 0.391 RESID 23 (S): HA 4.941 4.941 4.697 0.244 RESID 23 (S): C 174.557 174.557 174.726 -0.169 RESID 23 (S): CA 56.706 56.706 56.470 0.236 RESID 23 (S): CB 65.093 65.093 64.531 0.562 RESID 23 (S): H 8.634 8.634 8.486 0.148 RESID 24 (W): N 127.808 127.808 127.713 0.095 RESID 24 (W): HA 4.297 4.297 4.663 -0.366 RESID 24 (W): C 176.997 176.997 177.255 -0.258 RESID 24 (W): CA 60.593 60.593 60.013 0.580 RESID 24 (W): CB 30.889 30.889 30.180 0.709 RESID 24 (W): H 9.091 9.091 9.170 -0.079 RESID 25 (S): N 111.115 111.115 113.197 -2.082 RESID 25 (S): HA 4.079 4.079 3.993 0.086 RESID 25 (S): C 175.305 175.305 175.105 0.200 RESID 25 (S): CA 60.439 60.439 60.499 -0.060 RESID 25 (S): CB 62.973 62.973 62.750 0.223 RESID 25 (S): H 8.301 8.301 8.199 0.102 RESID 26 (Q): N 119.253 119.253 118.868 0.385 RESID 26 (Q): HA 3.857 3.857 3.925 -0.068 RESID 26 (Q): C 176.318 176.318 176.595 -0.277 RESID 26 (Q): CA 57.258 57.258 57.689 -0.431 RESID 26 (Q): CB 28.738 28.738 28.504 0.234 RESID 26 (Q): H 7.478 7.478 7.688 -0.210 RESID 27 (F): N 115.735 115.735 115.152 0.583 RESID 27 (F): HA 4.603 4.603 4.614 -0.011 RESID 27 (F): C 174.852 174.852 175.167 -0.315 RESID 27 (F): CA 56.468 56.468 57.253 -0.785 RESID 27 (F): CB 40.305 40.305 40.339 -0.034 RESID 27 (F): H 7.221 7.221 7.326 -0.105 RESID 28 (S): N 113.528 113.528 113.660 -0.132 RESID 28 (S): HA 4.088 4.088 4.227 -0.139 RESID 28 (S): C 173.632 173.632 172.941 0.691 RESID 28 (S): CA 57.445 57.445 58.172 -0.727 RESID 28 (S): CB 63.955 63.955 64.027 -0.072 RESID 28 (S): H 7.161 7.161 7.293 -0.132 RESID 29 (D): N 122.859 122.859 121.675 1.184 RESID 29 (D): HA 4.590 4.590 4.978 -0.388 RESID 29 (D): C 176.298 176.298 177.847 -1.549 RESID 29 (D): CA 54.109 54.109 53.980 0.129 RESID 29 (D): CB 41.254 41.254 42.699 -1.445 RESID 29 (D): H 8.356 8.356 8.769 -0.413 RESID 30 (V): N 119.305 119.305 119.596 -0.291 RESID 30 (V): HA 4.093 4.093 3.677 0.416 RESID 30 (V): C 176.189 176.189 176.871 -0.682 RESID 30 (V): CA 62.422 62.422 66.384 -3.962 RESID 30 (V): CB 33.194 33.194 31.436 1.758 RESID 30 (V): H 7.967 7.967 7.212 0.755 RESID 31 (E): N 124.780 124.780 118.283 6.497 RESID 31 (E): HA 4.295 4.295 4.495 -0.200 RESID 31 (E): C 176.499 176.499 177.652 -1.153 RESID 31 (E): CA 56.578 56.578 57.049 -0.471 RESID 31 (E): CB 30.343 30.343 29.564 0.778 RESID 31 (E): H 8.548 8.548 8.216 0.332 RESID 32 (E): N 122.420 122.420 120.038 2.382 RESID 32 (E): HA 4.233 4.233 4.082 0.151 RESID 32 (E): C 176.164 176.164 177.199 -1.035 RESID 32 (E): CA 56.665 56.665 58.807 -2.142 RESID 32 (E): CB 30.498 30.498 29.824 0.674 RESID 32 (E): H 8.457 8.457 8.053 0.404 RESID 33 (N): N 119.783 119.783 116.715 3.068 RESID 33 (N): HA 4.689 4.689 4.735 -0.046 RESID 33 (N): C 174.996 174.996 175.995 -0.999 RESID 33 (N): CA 53.396 53.396 53.974 -0.578 RESID 33 (N): CB 38.999 38.999 39.455 -0.456 RESID 33 (N): H 8.529 8.529 8.008 0.521 RESID 34 (R): N 122.217 122.217 121.556 0.661 RESID 34 (R): HA 4.425 4.425 4.560 -0.135 RESID 34 (R): C 176.461 176.461 174.823 1.638 RESID 34 (R): CA 56.149 56.149 56.137 0.012 RESID 34 (R): CB 30.959 30.959 30.948 0.011 RESID 34 (R): H 8.365 8.365 8.271 0.094 RESID 35 (T): N 115.986 115.986 112.447 3.539 RESID 35 (T): HA 4.328 4.328 4.773 -0.445 RESID 35 (T): C 174.409 174.409 174.233 0.176 RESID 35 (T): CA 62.108 62.108 60.845 1.263 RESID 35 (T): CB 69.854 69.854 69.457 0.397 RESID 35 (T): H 8.300 8.300 8.335 -0.035 RESID 36 (E): N 123.177 123.177 126.879 -3.702 RESID 36 (E): HA 4.311 4.311 4.313 -0.002 RESID 36 (E): C 175.637 175.637 176.047 -0.410 RESID 36 (E): CA 56.354 56.354 55.986 0.367 RESID 36 (E): CB 30.431 30.431 29.278 1.153 RESID 36 (E): H 8.423 8.423 8.780 -0.357 RESID 37 (A): N 126.240 126.240 125.081 1.159 RESID 37 (A): HA 4.611 4.611 4.413 0.198 RESID 37 (A): CA 50.603 50.603 51.027 -0.424 RESID 37 (A): CB 18.656 18.656 18.547 0.109 RESID 37 (A): H 8.321 8.321 8.159 0.162 RESID 38 (P): HA 4.427 4.427 4.404 0.023 RESID 38 (P): C 177.061 177.061 177.115 -0.054 RESID 38 (P): CA 63.229 63.229 62.433 0.796 RESID 38 (P): CB 32.216 32.216 32.483 -0.267 RESID 39 (E): N 121.250 121.250 116.138 5.112 RESID 39 (E): HA 4.298 4.298 4.103 0.195 RESID 39 (E): C 177.118 177.118 176.534 0.584 RESID 39 (E): CA 56.993 56.993 57.277 -0.284 RESID 39 (E): CB 30.524 30.524 30.070 0.454 RESID 39 (E): H 8.648 8.648 8.523 0.126 RESID 40 (G): N 110.347 110.347 106.638 3.709 RESID 40 (G): C 174.654 174.654 174.174 0.480 RESID 40 (G): CA 45.645 45.645 44.604 1.041 RESID 40 (G): H 8.533 8.533 7.787 0.746 RESID 41 (T): N 113.025 113.025 115.692 -2.667 RESID 41 (T): HA 4.388 4.388 4.203 0.185 RESID 41 (T): C 175.573 175.573 175.391 0.182 RESID 41 (T): CA 62.426 62.426 64.628 -2.202 RESID 41 (T): CB 70.005 70.005 69.739 0.266 RESID 41 (T): H 8.229 8.229 8.037 0.192 RESID 42 (E): N 123.335 123.335 119.857 3.478 RESID 42 (E): HA 4.335 4.335 4.295 0.040 RESID 42 (E): C 177.283 177.283 177.801 -0.518 RESID 42 (E): CA 57.760 57.760 58.277 -0.517 RESID 42 (E): CB 29.844 29.844 29.412 0.432 RESID 42 (E): H 8.887 8.887 8.876 0.011 RESID 43 (S): N 115.443 115.443 116.246 -0.803 RESID 43 (S): HA 4.417 4.417 4.101 0.316 RESID 43 (S): C 175.798 175.798 176.012 -0.214 RESID 43 (S): CA 59.056 59.056 60.291 -1.235 RESID 43 (S): CB 63.783 63.783 62.709 1.074 RESID 43 (S): H 8.468 8.468 8.435 0.033 RESID 44 (E): N 123.106 123.106 123.349 -0.243 RESID 44 (E): HA 3.992 3.992 3.947 0.045 RESID 44 (E): C 177.925 177.925 177.764 0.161 RESID 44 (E): CA 59.108 59.108 59.479 -0.371 RESID 44 (E): CB 29.565 29.565 29.223 0.343 RESID 44 (E): H 8.282 8.282 8.444 -0.162 RESID 45 (A): N 120.850 120.850 120.063 0.787 RESID 45 (A): HA 4.147 4.147 4.211 -0.064 RESID 45 (A): C 180.635 180.635 179.423 1.212 RESID 45 (A): CA 55.241 55.241 54.550 0.691 RESID 45 (A): CB 18.716 18.716 18.524 0.192 RESID 45 (A): H 8.233 8.233 7.394 0.839 RESID 46 (V): N 118.913 118.913 120.009 -1.096 RESID 46 (V): HA 3.503 3.503 3.515 -0.012 RESID 46 (V): C 176.771 176.771 177.912 -1.141 RESID 46 (V): CA 66.229 66.229 67.304 -1.075 RESID 46 (V): CB 31.865 31.865 31.538 0.327 RESID 46 (V): H 7.548 7.548 7.519 0.029 RESID 47 (K): N 117.935 117.935 117.891 0.044 RESID 47 (K): HA 3.737 3.737 3.748 -0.011 RESID 47 (K): C 178.951 178.951 178.842 0.109 RESID 47 (K): CA 59.828 59.828 59.315 0.513 RESID 47 (K): CB 32.573 32.573 31.623 0.950 RESID 47 (K): H 7.456 7.456 8.603 -1.147 RESID 48 (Q): N 116.287 116.287 118.499 -2.212 RESID 48 (Q): HA 3.717 3.717 4.052 -0.335 RESID 48 (Q): C 177.590 177.590 177.975 -0.385 RESID 48 (Q): CA 59.075 59.075 58.349 0.726 RESID 48 (Q): CB 28.165 28.165 28.238 -0.073 RESID 48 (Q): H 8.179 8.179 7.672 0.507 RESID 49 (A): N 120.449 120.449 122.316 -1.867 RESID 49 (A): HA 4.267 4.267 4.363 -0.096 RESID 49 (A): C 179.633 179.633 179.667 -0.034 RESID 49 (A): CA 55.095 55.095 54.654 0.441 RESID 49 (A): CB 18.769 18.769 18.926 -0.157 RESID 49 (A): H 7.814 7.814 7.831 -0.017 RESID 50 (L): N 120.427 120.427 120.087 0.340 RESID 50 (L): HA 4.148 4.148 3.778 0.370 RESID 50 (L): C 179.311 179.311 179.112 0.199 RESID 50 (L): CA 58.647 58.647 58.739 -0.091 RESID 50 (L): CB 42.388 42.388 41.017 1.371 RESID 50 (L): H 8.484 8.484 8.630 -0.146 RESID 51 (R): N 118.902 118.902 116.320 2.582 RESID 51 (R): HA 3.819 3.819 4.228 -0.409 RESID 51 (R): C 178.533 178.533 178.565 -0.032 RESID 51 (R): CA 61.065 61.065 59.260 1.805 RESID 51 (R): CB 30.927 30.927 29.695 1.232 RESID 51 (R): H 8.254 8.254 8.511 -0.257 RESID 52 (E): N 116.705 116.705 120.763 -4.058 RESID 52 (E): HA 4.174 4.174 4.242 -0.068 RESID 52 (E): C 180.043 180.043 178.674 1.369 RESID 52 (E): CA 59.602 59.602 58.772 0.831 RESID 52 (E): CB 29.710 29.710 29.349 0.361 RESID 52 (E): H 8.004 8.004 7.685 0.319 RESID 53 (A): N 123.844 123.844 122.532 1.312 RESID 53 (A): HA 4.498 4.498 4.104 0.394 RESID 53 (A): C 181.211 181.211 179.885 1.326 RESID 53 (A): CA 55.332 55.332 54.825 0.507 RESID 53 (A): CB 19.172 19.172 18.091 1.081 RESID 53 (A): H 8.902 8.902 8.713 0.189 RESID 54 (G): N 107.440 107.440 106.519 0.921 RESID 54 (G): C 176.292 176.292 175.729 0.563 RESID 54 (G): CA 47.128 47.128 46.928 0.200 RESID 54 (G): H 9.226 9.226 8.718 0.508 RESID 55 (D): N 124.089 124.089 122.719 1.370 RESID 55 (D): HA 4.554 4.554 4.811 -0.257 RESID 55 (D): C 179.131 179.131 178.631 0.500 RESID 55 (D): CA 57.971 57.971 57.486 0.485 RESID 55 (D): CB 39.803 39.803 41.201 -1.398 RESID 55 (D): H 8.673 8.673 8.280 0.393 RESID 56 (E): N 121.669 121.669 118.006 3.663 RESID 56 (E): HA 4.173 4.173 4.229 -0.056 RESID 56 (E): C 178.660 178.660 178.070 0.590 RESID 56 (E): CA 59.685 59.685 58.442 1.243 RESID 56 (E): CB 29.569 29.569 29.914 -0.345 RESID 56 (E): H 8.282 8.282 7.776 0.506 RESID 57 (F): N 122.187 122.187 119.906 2.281 RESID 57 (F): HA 4.058 4.058 4.579 -0.521 RESID 57 (F): C 176.939 176.939 176.688 0.251 RESID 57 (F): CA 62.544 62.544 60.170 2.373 RESID 57 (F): CB 40.424 40.424 39.761 0.663 RESID 57 (F): H 8.700 8.700 7.410 1.290 RESID 58 (E): N 118.258 118.258 120.427 -2.169 RESID 58 (E): HA 3.790 3.790 4.033 -0.243 RESID 58 (E): C 177.688 177.688 178.637 -0.949 RESID 58 (E): CA 59.740 59.740 59.651 0.089 RESID 58 (E): CB 30.006 30.006 29.742 0.264 RESID 58 (E): H 8.695 8.695 8.843 -0.148 RESID 59 (L): N 118.684 118.684 116.276 2.408 RESID 59 (L): HA 4.035 4.035 3.969 0.066 RESID 59 (L): C 179.379 179.379 178.964 0.415 RESID 59 (L): CA 58.034 58.034 57.596 0.438 RESID 59 (L): CB 42.266 42.266 40.175 2.091 RESID 59 (L): H 7.941 7.941 7.817 0.124 RESID 60 (R): N 117.228 117.228 119.647 -2.419 RESID 60 (R): HA 3.774 3.774 3.878 -0.104 RESID 60 (R): CA 58.716 58.716 59.226 -0.510 RESID 60 (R): CB 30.428 30.428 30.098 0.330 RESID 60 (R): H 7.587 7.587 7.776 -0.189 RESID 64 (A): N 121.699 121.699 120.852 0.847 RESID 64 (A): HA 4.379 4.379 4.479 -0.100 RESID 64 (A): CA 53.756 53.756 53.547 0.209 RESID 64 (A): CB 19.538 19.538 19.200 0.338 RESID 64 (A): H 8.076 8.076 7.698 0.378 RESID 65 (F): N 115.362 115.362 120.964 -5.602 RESID 65 (F): C 176.282 176.282 177.101 -0.819 RESID 65 (F): CB 39.029 39.029 39.099 -0.070 RESID 65 (F): H 8.191 8.191 8.812 -0.621 RESID 66 (S): N 115.192 115.192 113.881 1.311 RESID 66 (S): HA 4.331 4.331 3.767 0.564 RESID 66 (S): C 175.456 175.456 176.216 -0.760 RESID 66 (S): CA 60.574 60.574 61.623 -1.049 RESID 66 (S): CB 63.361 63.361 63.023 0.338 RESID 66 (S): H 7.835 7.835 7.963 -0.128 RESID 67 (D): N 124.040 124.040 122.264 1.776 RESID 67 (D): HA 4.658 4.658 4.481 0.177 RESID 67 (D): C 177.566 177.566 178.770 -1.204 RESID 67 (D): CA 55.296 55.296 55.948 -0.652 RESID 67 (D): CB 40.578 40.578 40.829 -0.251 RESID 67 (D): H 8.483 8.483 7.763 0.720 RESID 68 (L): N 122.447 122.447 121.113 1.334 RESID 68 (L): HA 4.033 4.033 4.000 0.033 RESID 68 (L): C 179.266 179.266 178.235 1.031 RESID 68 (L): CA 58.413 58.413 57.050 1.363 RESID 68 (L): CB 43.054 43.054 41.325 1.728 RESID 68 (L): H 9.025 9.025 8.485 0.540 RESID 69 (T): N 110.572 110.572 112.027 -1.455 RESID 69 (T): HA 3.824 3.824 3.930 -0.106 RESID 69 (T): C 178.068 178.068 176.707 1.361 RESID 69 (T): CA 66.646 66.646 65.387 1.259 RESID 69 (T): CB 68.124 68.124 67.979 0.145 RESID 69 (T): H 9.007 9.007 7.503 1.504 RESID 70 (S): N 117.644 117.644 117.309 0.335 RESID 70 (S): HA 4.345 4.345 3.867 0.478 RESID 70 (S): C 178.468 178.468 175.897 2.571 RESID 70 (S): CA 61.140 61.140 61.098 0.042 RESID 70 (S): CB 62.779 62.779 62.952 -0.173 RESID 70 (S): H 7.771 7.771 7.722 0.049 RESID 71 (Q): N 119.347 119.347 118.686 0.661 RESID 71 (Q): HA 4.030 4.030 3.877 0.153 RESID 71 (Q): C 177.013 177.013 178.259 -1.246 RESID 71 (Q): CA 58.318 58.318 58.337 -0.020 RESID 71 (Q): H 7.937 7.937 7.631 0.306 RESID 72 (L): N 115.012 115.012 117.241 -2.229 RESID 72 (L): HA 4.327 4.327 4.117 0.210 RESID 72 (L): CA 54.491 54.491 55.977 -1.486 RESID 72 (L): CB 42.493 42.493 41.407 1.086 RESID 72 (L): H 7.715 7.715 8.200 -0.485 RESID 73 (H): N 118.079 118.079 111.817 6.262 RESID 73 (H): HA 4.337 4.337 4.166 0.171 RESID 73 (H): C 174.826 174.826 174.531 0.295 RESID 73 (H): CA 56.188 56.188 56.394 -0.206 RESID 73 (H): CB 27.203 27.203 27.191 0.012 RESID 73 (H): H 7.586 7.586 7.724 -0.138 RESID 74 (I): N 118.488 118.488 118.615 -0.127 RESID 74 (I): HA 3.878 3.878 3.904 -0.026 RESID 74 (I): C 175.446 175.446 176.008 -0.562 RESID 74 (I): CA 62.196 62.196 62.732 -0.536 RESID 74 (I): CB 37.714 37.714 36.168 1.546 RESID 74 (I): H 8.404 8.404 7.322 1.082 RESID 75 (T): N 115.051 115.051 122.995 -7.944 RESID 75 (T): HA 4.981 4.981 4.876 0.105 RESID 75 (T): CA 59.156 59.156 59.078 0.078 RESID 75 (T): CB 71.031 71.031 70.625 0.406 RESID 75 (T): H 7.299 7.299 8.183 -0.884 RESID 76 (P): HA 4.377 4.377 4.199 0.178 RESID 76 (P): CA 67.039 67.039 63.271 3.768 RESID 76 (P): CB 31.560 31.560 32.078 -0.518 RESID 77 (G): C 175.290 175.290 176.141 -0.851 RESID 77 (G): CA 46.132 46.132 47.519 -1.387 RESID 78 (T): N 108.623 108.623 112.654 -4.031 RESID 78 (T): HA 4.875 4.875 4.158 0.717 RESID 78 (T): C 175.811 175.811 176.012 -0.201 RESID 78 (T): CA 61.607 61.607 62.884 -1.277 RESID 78 (T): CB 69.835 69.835 68.182 1.653 RESID 78 (T): H 7.625 7.625 7.980 -0.355 RESID 79 (A): N 125.564 125.564 125.423 0.141 RESID 79 (A): HA 4.121 4.121 4.230 -0.109 RESID 79 (A): C 177.751 177.751 177.812 -0.061 RESID 79 (A): CA 56.441 56.441 53.981 2.460 RESID 79 (A): CB 20.440 20.440 17.971 2.469 RESID 79 (A): H 7.846 7.846 8.258 -0.412 RESID 80 (Y): N 117.955 117.955 117.760 0.195 RESID 80 (Y): HA 2.830 2.830 4.389 -1.559 RESID 80 (Y): C 176.599 176.599 176.108 0.491 RESID 80 (Y): CA 61.652 61.652 59.993 1.659 RESID 80 (Y): CB 37.164 37.164 38.357 -1.193 RESID 80 (Y): H 8.873 8.873 7.912 0.961 RESID 81 (Q): N 117.800 117.800 117.095 0.705 RESID 81 (Q): HA 3.835 3.835 4.089 -0.254 RESID 81 (Q): C 179.282 179.282 177.831 1.451 RESID 81 (Q): CA 59.293 59.293 57.747 1.546 RESID 81 (Q): CB 28.164 28.164 29.514 -1.350 RESID 81 (Q): H 8.079 8.079 7.574 0.505 RESID 82 (S): N 115.757 115.757 117.736 -1.979 RESID 82 (S): HA 4.281 4.281 4.207 0.074 RESID 82 (S): C 174.492 174.492 176.011 -1.519 RESID 82 (S): CA 62.989 62.989 61.732 1.257 RESID 82 (S): CB 63.270 63.270 63.443 -0.173 RESID 82 (S): H 7.853 7.853 7.462 0.391 RESID 83 (F): N 122.569 122.569 121.904 0.665 RESID 83 (F): HA 3.929 3.929 4.161 -0.232 RESID 83 (F): C 175.544 175.544 176.526 -0.982 RESID 83 (F): CA 62.815 62.815 58.843 3.973 RESID 83 (F): CB 39.957 39.957 39.370 0.587 RESID 83 (F): H 8.462 8.462 8.548 -0.086 RESID 84 (E): N 117.917 117.917 120.082 -2.165 RESID 84 (E): HA 3.473 3.473 3.385 0.088 RESID 84 (E): C 177.756 177.756 178.236 -0.480 RESID 84 (E): CA 59.323 59.323 59.748 -0.425 RESID 84 (E): CB 30.036 30.036 28.896 1.140 RESID 84 (E): H 8.582 8.582 8.287 0.295 RESID 85 (Q): N 116.900 116.900 117.959 -1.059 RESID 85 (Q): HA 3.862 3.862 3.885 -0.023 RESID 85 (Q): C 179.119 179.119 178.591 0.528 RESID 85 (Q): CA 59.109 59.109 58.539 0.570 RESID 85 (Q): CB 28.635 28.635 28.474 0.162 RESID 85 (Q): H 7.818 7.818 7.554 0.264 RESID 86 (V): N 118.352 118.352 117.715 0.637 RESID 86 (V): HA 3.218 3.218 3.873 -0.655 RESID 86 (V): C 177.648 177.648 177.076 0.572 RESID 86 (V): CA 66.665 66.665 64.511 2.154 RESID 86 (V): CB 31.716 31.716 31.937 -0.221 RESID 86 (V): H 7.657 7.657 7.203 0.454 RESID 87 (V): N 116.931 116.931 120.293 -3.362 RESID 87 (V): HA 3.153 3.153 3.481 -0.328 RESID 87 (V): C 176.859 176.859 176.599 0.260 RESID 87 (V): CA 66.671 66.671 64.456 2.215 RESID 87 (V): CB 31.137 31.137 30.475 0.662 RESID 87 (V): H 7.916 7.916 7.861 0.055 RESID 88 (N): N 116.208 116.208 117.453 -1.245 RESID 88 (N): HA 4.319 4.319 4.418 -0.099 RESID 88 (N): C 178.461 178.461 177.546 0.915 RESID 88 (N): CA 55.193 55.193 56.893 -1.700 RESID 88 (N): CB 37.556 37.556 39.023 -1.467 RESID 88 (N): H 8.230 8.230 8.119 0.111 RESID 89 (E): N 118.588 118.588 121.111 -2.523 RESID 89 (E): HA 4.026 4.026 4.118 -0.092 RESID 89 (E): C 177.343 177.343 179.302 -1.959 RESID 89 (E): CA 58.465 58.465 59.039 -0.574 RESID 89 (E): CB 29.973 29.973 28.971 1.002 RESID 89 (E): H 7.160 7.160 7.567 -0.407 RESID 90 (L): N 123.828 123.828 119.442 4.386 RESID 90 (L): HA 3.659 3.659 4.041 -0.382 RESID 90 (L): C 175.771 175.771 178.140 -2.369 RESID 90 (L): CA 57.819 57.819 57.350 0.469 RESID 90 (L): CB 42.350 42.350 42.012 0.338 RESID 90 (L): H 8.101 8.101 8.154 -0.053 RESID 91 (F): N 108.652 108.652 117.427 -8.775 RESID 91 (F): HA 5.145 5.145 4.224 0.921 RESID 91 (F): C 177.362 177.362 177.468 -0.106 RESID 91 (F): CA 56.742 56.742 60.218 -3.476 RESID 91 (F): CB 38.619 38.619 40.497 -1.878 RESID 91 (F): H 6.874 6.874 7.565 -0.691 RESID 92 (R): N 123.523 123.523 119.628 3.895 RESID 92 (R): HA 3.890 3.890 4.104 -0.214 RESID 92 (R): C 177.644 177.644 177.163 0.481 RESID 92 (R): CA 60.208 60.208 58.679 1.529 RESID 92 (R): CB 29.894 29.894 30.089 -0.195 RESID 92 (R): H 7.316 7.316 8.687 -1.371 RESID 93 (D): N 113.434 113.434 118.813 -5.379 RESID 93 (D): HA 4.785 4.785 4.741 0.044 RESID 93 (D): C 175.715 175.715 175.754 -0.039 RESID 93 (D): CA 52.755 52.755 54.403 -1.648 RESID 93 (D): CB 40.286 40.286 40.816 -0.529 RESID 93 (D): H 8.421 8.421 7.850 0.571 RESID 94 (G): N 107.775 107.775 107.368 0.407 RESID 94 (G): C 170.498 170.498 173.810 -3.312 RESID 94 (G): CA 44.900 44.900 44.492 0.408 RESID 94 (G): H 7.223 7.223 7.402 -0.179 RESID 95 (V): N 116.918 116.918 122.091 -5.173 RESID 95 (V): HA 3.629 3.629 3.757 -0.128 RESID 95 (V): C 174.179 174.179 174.643 -0.464 RESID 95 (V): CA 61.713 61.713 61.951 -0.238 RESID 95 (V): CB 34.267 34.267 29.214 5.053 RESID 95 (V): H 7.787 7.787 7.538 0.249 RESID 96 (N): N 115.062 115.062 123.547 -8.485 RESID 96 (N): HA 3.972 3.972 4.731 -0.759 RESID 96 (N): C 174.675 174.675 176.404 -1.729 RESID 96 (N): CA 52.336 52.336 51.475 0.861 RESID 96 (N): CB 39.769 39.769 41.151 -1.382 RESID 96 (N): H 6.260 6.260 7.628 -1.368 RESID 97 (W): N 118.322 118.322 120.052 -1.730 RESID 97 (W): HA 3.820 3.820 4.215 -0.395 RESID 97 (W): C 178.521 178.521 178.270 0.251 RESID 97 (W): CA 60.648 60.648 60.477 0.170 RESID 97 (W): CB 31.880 31.880 28.887 2.993 RESID 97 (W): H 8.209 8.209 8.602 -0.393 RESID 98 (G): N 107.029 107.029 106.134 0.895 RESID 98 (G): C 176.745 176.745 175.031 1.714 RESID 98 (G): CA 47.736 47.736 46.289 1.447 RESID 98 (G): H 8.659 8.659 8.616 0.043 RESID 99 (R): N 120.209 120.209 121.430 -1.221 RESID 99 (R): HA 3.772 3.772 4.150 -0.378 RESID 99 (R): C 177.862 177.862 177.837 0.025 RESID 99 (R): CA 60.009 60.009 58.190 1.819 RESID 99 (R): CB 31.624 31.624 29.099 2.525 RESID 99 (R): H 8.456 8.456 8.540 -0.084 RESID 100 (I): N 120.631 120.631 119.420 1.211 RESID 100 (I): HA 3.957 3.957 4.093 -0.136 RESID 100 (I): C 177.971 177.971 177.498 0.473 RESID 100 (I): CA 67.558 67.558 64.934 2.624 RESID 100 (I): CB 37.609 37.609 38.117 -0.507 RESID 100 (I): H 7.877 7.877 7.480 0.397 RESID 101 (V): N 122.801 122.801 119.838 2.963 RESID 101 (V): HA 3.428 3.428 3.588 -0.160 RESID 101 (V): C 178.379 178.379 176.885 1.494 RESID 101 (V): CA 68.274 68.274 65.810 2.464 RESID 101 (V): CB 31.354 31.354 30.994 0.360 RESID 101 (V): H 8.473 8.473 7.553 0.920 RESID 102 (A): N 123.570 123.570 122.710 0.860 RESID 102 (A): HA 2.861 2.861 2.843 0.018 RESID 102 (A): C 177.551 177.551 178.308 -0.757 RESID 102 (A): CA 55.180 55.180 53.911 1.269 RESID 102 (A): CB 19.385 19.385 17.198 2.188 RESID 102 (A): H 8.161 8.161 7.161 1.000 RESID 103 (F): N 119.592 119.592 120.790 -1.198 RESID 103 (F): HA 3.928 3.928 4.130 -0.202 RESID 103 (F): C 176.397 176.397 176.672 -0.275 RESID 103 (F): CA 61.015 61.015 61.704 -0.689 RESID 103 (F): CB 39.026 39.026 39.114 -0.088 RESID 103 (F): H 8.214 8.214 8.069 0.145 RESID 104 (F): N 119.761 119.761 116.520 3.241 RESID 104 (F): HA 3.392 3.392 4.148 -0.756 RESID 104 (F): C 177.642 177.642 177.284 0.358 RESID 104 (F): CA 63.021 63.021 57.767 5.254 RESID 104 (F): CB 37.279 37.279 37.978 -0.699 RESID 104 (F): H 8.273 8.273 8.889 -0.616 RESID 105 (S): N 114.438 114.438 116.235 -1.797 RESID 105 (S): HA 4.451 4.451 4.037 0.414 RESID 105 (S): C 177.361 177.361 176.248 1.113 RESID 105 (S): CA 63.513 63.513 61.136 2.377 RESID 105 (S): CB 63.541 63.541 62.831 0.709 RESID 105 (S): H 8.561 8.561 6.938 1.623 RESID 106 (F): N 123.952 123.952 120.759 3.193 RESID 106 (F): HA 4.243 4.243 4.091 0.152 RESID 106 (F): C 175.910 175.910 178.222 -2.312 RESID 106 (F): CA 60.766 60.766 58.669 2.098 RESID 106 (F): CB 39.252 39.252 38.154 1.097 RESID 106 (F): H 9.080 9.080 8.402 0.678 RESID 107 (G): N 106.596 106.596 106.287 0.309 RESID 107 (G): C 176.343 176.343 176.020 0.323 RESID 107 (G): CA 48.122 48.122 46.608 1.514 RESID 107 (G): H 8.066 8.066 8.459 -0.393 RESID 108 (G): N 107.141 107.141 109.325 -2.184 RESID 108 (G): C 174.278 174.278 175.505 -1.227 RESID 108 (G): CA 47.982 47.982 46.305 1.677 RESID 108 (G): H 8.920 8.920 7.554 1.366 RESID 109 (A): N 124.542 124.542 124.259 0.283 RESID 109 (A): HA 4.177 4.177 4.069 0.108 RESID 109 (A): C 180.616 180.616 179.075 1.541 RESID 109 (A): CA 55.013 55.013 54.688 0.325 RESID 109 (A): CB 18.530 18.530 18.491 0.039 RESID 109 (A): H 8.203 8.203 8.085 0.118 RESID 110 (L): N 118.736 118.736 120.883 -2.147 RESID 110 (L): HA 3.827 3.827 4.538 -0.711 RESID 110 (L): C 179.522 179.522 179.003 0.519 RESID 110 (L): CA 57.497 57.497 57.377 0.120 RESID 110 (L): CB 42.141 42.141 40.464 1.677 RESID 110 (L): H 8.374 8.374 8.311 0.063 RESID 111 (C): N 119.289 119.289 118.102 1.187 RESID 111 (C): HA 3.768 3.768 3.929 -0.161 RESID 111 (C): C 175.619 175.619 176.764 -1.145 RESID 111 (C): CA 64.636 64.636 63.512 1.124 RESID 111 (C): CB 26.766 26.766 27.451 -0.685 RESID 111 (C): H 8.229 8.229 7.886 0.343 RESID 112 (V): N 118.073 118.073 119.364 -1.291 RESID 112 (V): HA 3.404 3.404 3.534 -0.130 RESID 112 (V): C 177.553 177.553 178.327 -0.774 RESID 112 (V): CA 67.345 67.345 66.201 1.144 RESID 112 (V): CB 32.017 32.017 31.365 0.652 RESID 112 (V): H 7.997 7.997 7.406 0.591 RESID 113 (E): N 119.385 119.385 120.213 -0.828 RESID 113 (E): HA 4.131 4.131 3.910 0.221 RESID 113 (E): C 178.344 178.344 179.273 -0.929 RESID 113 (E): CA 59.523 59.523 59.887 -0.364 RESID 113 (E): CB 29.702 29.702 29.187 0.515 RESID 113 (E): H 8.224 8.224 8.833 -0.609 RESID 114 (S): N 113.849 113.849 114.651 -0.802 RESID 114 (S): HA 3.837 3.837 4.219 -0.382 RESID 114 (S): C 175.558 175.558 176.204 -0.646 RESID 114 (S): CA 63.694 63.694 61.991 1.703 RESID 114 (S): CB 62.035 62.035 63.074 -1.039 RESID 114 (S): H 7.843 7.843 7.601 0.242 RESID 115 (V): N 121.112 121.112 122.419 -1.307 RESID 115 (V): HA 3.165 3.165 3.290 -0.125 RESID 115 (V): C 175.578 175.578 177.750 -2.172 RESID 115 (V): CA 66.823 66.823 66.386 0.437 RESID 115 (V): CB 31.518 31.518 30.988 0.530 RESID 115 (V): H 7.258 7.258 7.681 -0.423 RESID 116 (D): N 122.079 122.079 122.906 -0.827 RESID 116 (D): HA 4.394 4.394 4.320 0.074 RESID 116 (D): C 177.940 177.940 176.968 0.972 RESID 116 (D): CA 57.524 57.524 57.238 0.286 RESID 116 (D): CB 41.438 41.438 40.881 0.557 RESID 116 (D): H 8.130 8.130 8.429 -0.299 RESID 117 (K): N 115.679 115.679 117.267 -1.588 RESID 117 (K): HA 4.457 4.457 4.341 0.116 RESID 117 (K): C 175.154 175.154 175.246 -0.092 RESID 117 (K): CA 55.119 55.119 55.330 -0.211 RESID 117 (K): CB 31.742 31.742 31.382 0.360 RESID 117 (K): H 7.784 7.784 7.756 0.028 RESID 118 (E): N 113.466 113.466 116.044 -2.578 RESID 118 (E): HA 4.017 4.017 3.836 0.181 RESID 118 (E): C 176.099 176.099 175.738 0.361 RESID 118 (E): CA 58.048 58.048 57.379 0.669 RESID 118 (E): CB 26.576 26.576 27.137 -0.561 RESID 118 (E): H 7.853 7.853 8.088 -0.235 RESID 119 (M): N 119.276 119.276 116.243 3.033 RESID 119 (M): HA 4.835 4.835 4.618 0.217 RESID 119 (M): C 176.788 176.788 175.945 0.843 RESID 119 (M): CA 53.897 53.897 54.282 -0.386 RESID 119 (M): CB 33.223 33.223 32.802 0.421 RESID 119 (M): H 8.730 8.730 8.174 0.556 RESID 120 (Q): N 119.394 119.394 119.477 -0.083 RESID 120 (Q): HA 3.458 3.458 3.696 -0.238 RESID 120 (Q): C 177.221 177.221 177.491 -0.270 RESID 120 (Q): CA 60.119 60.119 58.528 1.591 RESID 120 (Q): CB 27.740 27.740 26.757 0.983 RESID 120 (Q): H 8.922 8.922 8.297 0.625 RESID 121 (V): N 118.291 118.291 115.070 3.221 RESID 121 (V): HA 4.065 4.065 3.804 0.261 RESID 121 (V): C 177.440 177.440 176.968 0.472 RESID 121 (V): CA 63.567 63.567 64.209 -0.642 RESID 121 (V): CB 31.508 31.508 31.334 0.174 RESID 121 (V): H 7.959 7.959 7.387 0.572 RESID 122 (L): N 116.050 116.050 119.993 -3.943 RESID 122 (L): HA 3.890 3.890 4.173 -0.283 RESID 122 (L): C 177.909 177.909 179.036 -1.127 RESID 122 (L): CA 55.921 55.921 56.887 -0.966 RESID 122 (L): CB 41.909 41.909 39.831 2.078 RESID 122 (L): H 8.003 8.003 8.208 -0.205 RESID 123 (V): N 119.994 119.994 119.067 0.927 RESID 123 (V): HA 3.343 3.343 3.566 -0.223 RESID 123 (V): C 176.881 176.881 178.056 -1.175 RESID 123 (V): CA 68.195 68.195 67.692 0.503 RESID 123 (V): CB 31.126 31.126 31.316 -0.190 RESID 123 (V): H 7.433 7.433 7.312 0.121 RESID 124 (S): N 110.534 110.534 112.969 -2.435 RESID 124 (S): HA 3.924 3.924 4.079 -0.155 RESID 124 (S): C 177.355 177.355 176.633 0.722 RESID 124 (S): CA 61.195 61.195 61.085 0.110 RESID 124 (S): CB 62.466 62.466 62.544 -0.077 RESID 124 (S): H 8.579 8.579 7.708 0.871 RESID 125 (R): N 121.901 121.901 121.740 0.161 RESID 125 (R): HA 3.604 3.604 4.079 -0.475 RESID 125 (R): C 175.053 175.053 178.881 -3.828 RESID 125 (R): CA 58.541 58.541 59.497 -0.956 RESID 125 (R): CB 29.283 29.283 30.280 -0.997 RESID 125 (R): H 6.537 6.537 7.309 -0.772 RESID 126 (I): N 118.185 118.185 119.996 -1.811 RESID 126 (I): HA 2.754 2.754 3.691 -0.937 RESID 126 (I): C 177.944 177.944 177.834 0.110 RESID 126 (I): CA 65.013 65.013 65.671 -0.659 RESID 126 (I): CB 38.037 38.037 37.651 0.386 RESID 126 (I): H 8.138 8.138 8.660 -0.522 RESID 127 (A): N 118.582 118.582 121.121 -2.539 RESID 127 (A): HA 3.847 3.847 4.022 -0.175 RESID 127 (A): C 179.165 179.165 179.447 -0.282 RESID 127 (A): CA 55.139 55.139 55.264 -0.125 RESID 127 (A): CB 18.756 18.756 18.076 0.680 RESID 127 (A): H 7.372 7.372 7.726 -0.354 RESID 128 (A): N 120.589 120.589 122.658 -2.069 RESID 128 (A): HA 4.181 4.181 3.993 0.188 RESID 128 (A): C 180.820 180.820 179.321 1.499 RESID 128 (A): CA 55.222 55.222 55.173 0.049 RESID 128 (A): CB 17.855 17.855 18.246 -0.391 RESID 128 (A): H 7.119 7.119 7.661 -0.542 RESID 129 (W): N 121.711 121.711 118.285 3.426 RESID 129 (W): HA 4.743 4.743 4.303 0.440 RESID 129 (W): C 181.445 181.445 179.114 2.331 RESID 129 (W): CA 57.997 57.997 60.986 -2.989 RESID 129 (W): CB 28.592 28.592 28.580 0.012 RESID 129 (W): H 8.934 8.934 7.811 1.123 RESID 130 (M): N 117.930 117.930 119.283 -1.353 RESID 130 (M): HA 4.382 4.382 4.478 -0.096 RESID 130 (M): C 177.758 177.758 178.781 -1.023 RESID 130 (M): CA 60.286 60.286 59.305 0.981 RESID 130 (M): CB 35.403 35.403 31.814 3.589 RESID 130 (M): H 9.051 9.051 8.768 0.283 RESID 131 (A): N 121.765 121.765 121.305 0.460 RESID 131 (A): HA 4.042 4.042 4.260 -0.218 RESID 131 (A): C 179.025 179.025 179.980 -0.955 RESID 131 (A): CA 56.362 56.362 55.371 0.991 RESID 131 (A): CB 17.704 17.704 18.427 -0.723 RESID 131 (A): H 8.563 8.563 8.284 0.279 RESID 132 (T): N 115.132 115.132 116.650 -1.518 RESID 132 (T): HA 4.081 4.081 4.084 -0.003 RESID 132 (T): C 176.164 176.164 176.209 -0.045 RESID 132 (T): CA 67.292 67.292 67.517 -0.225 RESID 132 (T): CB 69.246 69.246 68.795 0.451 RESID 132 (T): H 8.756 8.756 8.304 0.452 RESID 133 (Y): N 122.937 122.937 124.481 -1.544 RESID 133 (Y): HA 4.181 4.181 4.401 -0.220 RESID 133 (Y): C 179.166 179.166 177.932 1.234 RESID 133 (Y): CA 63.809 63.809 62.244 1.565 RESID 133 (Y): CB 39.222 39.222 38.568 0.654 RESID 133 (Y): H 8.286 8.286 8.725 -0.439 RESID 134 (L): N 119.448 119.448 120.241 -0.793 RESID 134 (L): HA 3.861 3.861 3.786 0.075 RESID 134 (L): C 177.704 177.704 178.579 -0.875 RESID 134 (L): CA 59.294 59.294 58.308 0.986 RESID 134 (L): CB 42.794 42.794 42.039 0.755 RESID 134 (L): H 8.719 8.719 8.751 -0.032 RESID 135 (N): N 116.570 116.570 117.313 -0.743 RESID 135 (N): HA 4.351 4.351 4.410 -0.059 RESID 135 (N): C 176.527 176.527 177.429 -0.902 RESID 135 (N): CA 56.669 56.669 56.827 -0.158 RESID 135 (N): CB 39.248 39.248 38.493 0.755 RESID 135 (N): H 8.496 8.496 8.540 -0.044 RESID 136 (D): N 115.542 115.542 117.761 -2.219 RESID 136 (D): HA 4.359 4.359 4.540 -0.181 RESID 136 (D): C 177.386 177.386 177.791 -0.405 RESID 136 (D): CA 56.382 56.382 56.576 -0.194 RESID 136 (D): CB 40.841 40.841 41.507 -0.666 RESID 136 (D): H 8.573 8.573 8.285 0.288 RESID 137 (H): N 113.432 113.432 116.908 -3.476 RESID 137 (H): HA 4.582 4.582 4.510 0.072 RESID 137 (H): C 175.878 175.878 176.904 -1.026 RESID 137 (H): CA 56.628 56.628 59.222 -2.594 RESID 137 (H): CB 30.913 30.913 30.622 0.291 RESID 137 (H): H 7.957 7.957 8.030 -0.073 RESID 138 (L): N 117.772 117.772 119.660 -1.888 RESID 138 (L): HA 4.454 4.454 4.368 0.086 RESID 138 (L): C 177.099 177.099 178.255 -1.156 RESID 138 (L): CA 55.938 55.938 56.648 -0.710 RESID 138 (L): CB 43.158 43.158 42.305 0.853 RESID 138 (L): H 7.235 7.235 7.674 -0.439 RESID 139 (E): N 121.781 121.781 121.199 0.582 RESID 139 (E): HA 4.278 4.278 4.072 0.206 RESID 139 (E): CA 60.970 60.970 61.999 -1.029 RESID 139 (E): CB 27.733 27.733 27.998 -0.266 RESID 139 (E): H 8.691 8.691 8.844 -0.153 RESID 140 (P): HA 4.213 4.213 4.185 0.028 RESID 140 (P): C 179.202 179.202 178.390 0.812 RESID 140 (P): CA 66.515 66.515 65.758 0.756 RESID 140 (P): CB 30.826 30.826 31.293 -0.467 RESID 141 (W): N 117.988 117.988 118.876 -0.888 RESID 141 (W): HA 3.845 3.845 4.194 -0.349 RESID 141 (W): C 179.330 179.330 178.544 0.786 RESID 141 (W): CA 62.305 62.305 60.407 1.898 RESID 141 (W): CB 28.901 28.901 29.323 -0.422 RESID 141 (W): H 7.126 7.126 7.632 -0.506 RESID 142 (I): N 122.780 122.780 118.848 3.932 RESID 142 (I): HA 2.866 2.866 3.486 -0.620 RESID 142 (I): C 179.071 179.071 178.405 0.666 RESID 142 (I): CA 66.268 66.268 65.545 0.723 RESID 142 (I): CB 38.412 38.412 37.351 1.061 RESID 142 (I): H 8.451 8.451 8.711 -0.260 RESID 143 (Q): N 116.654 116.654 116.708 -0.054 RESID 143 (Q): HA 3.921 3.921 4.132 -0.211 RESID 143 (Q): C 179.269 179.269 179.423 -0.154 RESID 143 (Q): CA 58.567 58.567 58.318 0.249 RESID 143 (Q): CB 28.166 28.166 27.854 0.312 RESID 143 (Q): H 8.579 8.579 8.026 0.553 RESID 144 (E): N 119.086 119.086 119.518 -0.432 RESID 144 (E): HA 4.118 4.118 4.101 0.017 RESID 144 (E): C 176.687 176.687 177.208 -0.521 RESID 144 (E): CA 57.752 57.752 58.302 -0.550 RESID 144 (E): CB 30.029 30.029 28.849 1.180 RESID 144 (E): H 7.515 7.515 7.952 -0.437 RESID 145 (N): N 117.324 117.324 115.399 1.925 RESID 145 (N): HA 4.480 4.480 4.839 -0.359 RESID 145 (N): C 173.814 173.814 175.201 -1.387 RESID 145 (N): CA 53.672 53.672 53.005 0.667 RESID 145 (N): CB 38.365 38.365 39.437 -1.072 RESID 145 (N): H 7.157 7.157 7.791 -0.634 RESID 146 (G): N 105.257 105.257 106.728 -1.471 RESID 146 (G): C 176.096 176.096 174.062 2.034 RESID 146 (G): CA 45.781 45.781 44.763 1.018 RESID 146 (G): H 7.477 7.477 7.662 -0.185 RESID 147 (G): N 108.817 108.817 108.159 0.658 RESID 147 (G): C 173.415 173.415 174.332 -0.917 RESID 147 (G): CA 44.737 44.737 44.375 0.362 RESID 147 (G): H 8.591 8.591 7.896 0.695 RESID 148 (W): N 118.448 118.448 121.272 -2.824 RESID 148 (W): HA 4.475 4.475 3.827 0.648 RESID 148 (W): C 178.505 178.505 177.717 0.788 RESID 148 (W): CA 60.582 60.582 60.179 0.403 RESID 148 (W): CB 29.869 29.869 29.578 0.291 RESID 148 (W): H 8.760 8.760 8.703 0.057 RESID 149 (D): N 118.019 118.019 117.643 0.376 RESID 149 (D): HA 4.447 4.447 4.360 0.087 RESID 149 (D): C 179.704 179.704 178.596 1.108 RESID 149 (D): CA 57.923 57.923 57.933 -0.010 RESID 149 (D): CB 40.560 40.560 40.128 0.432 RESID 149 (D): H 8.884 8.884 8.733 0.151 RESID 150 (T): N 117.895 117.895 116.058 1.837 RESID 150 (T): HA 4.013 4.013 4.093 -0.080 RESID 150 (T): C 174.999 174.999 176.298 -1.299 RESID 150 (T): CA 66.716 66.716 66.433 0.283 RESID 150 (T): CB 68.405 68.405 68.876 -0.472 RESID 150 (T): H 7.629 7.629 7.908 -0.279 RESID 151 (F): N 122.344 122.344 119.462 2.882 RESID 151 (F): HA 3.122 3.122 4.121 -0.999 RESID 151 (F): C 176.998 176.998 177.103 -0.105 RESID 151 (F): CA 62.525 62.525 60.484 2.041 RESID 151 (F): CB 38.307 38.307 38.189 0.118 RESID 151 (F): H 6.603 6.603 7.748 -1.145 RESID 152 (V): N 118.294 118.294 117.474 0.820 RESID 152 (V): HA 3.101 3.101 3.539 -0.438 RESID 152 (V): C 178.490 178.490 177.401 1.089 RESID 152 (V): CA 67.028 67.028 65.774 1.254 RESID 152 (V): CB 31.872 31.872 31.786 0.086 RESID 152 (V): H 8.111 8.111 7.664 0.447 RESID 153 (E): N 121.030 121.030 120.058 0.972 RESID 153 (E): HA 3.919 3.919 4.061 -0.142 RESID 153 (E): C 178.373 178.373 177.582 0.791 RESID 153 (E): CA 59.578 59.578 58.904 0.674 RESID 153 (E): CB 29.661 29.661 29.279 0.382 RESID 153 (E): H 7.620 7.620 7.983 -0.363 RESID 154 (L): N 116.604 116.604 118.418 -1.814 RESID 154 (L): HA 4.047 4.047 4.150 -0.103 RESID 154 (L): C 178.629 178.629 178.313 0.316 RESID 154 (L): CA 56.711 56.711 56.124 0.587 RESID 154 (L): CB 44.812 44.812 42.992 1.820 RESID 154 (L): H 7.638 7.638 7.155 0.483 RESID 155 (Y): N 114.594 114.594 113.695 0.899 RESID 155 (Y): HA 4.191 4.191 4.966 -0.775 RESID 155 (Y): C 176.318 176.318 175.959 0.359 RESID 155 (Y): CA 59.639 59.639 54.965 4.674 RESID 155 (Y): CB 39.265 39.265 36.934 2.331 RESID 155 (Y): H 8.410 8.410 7.680 0.730 RESID 156 (G): N 109.181 109.181 109.067 0.114 RESID 156 (G): C 173.651 173.651 174.038 -0.387 RESID 156 (G): CA 45.568 45.568 44.294 1.274 RESID 156 (G): H 8.291 8.291 7.686 0.605 RESID 157 (N): N 118.723 118.723 118.961 -0.238 RESID 157 (N): HA 4.643 4.643 4.415 0.228 RESID 157 (N): C 175.375 175.375 175.461 -0.086 RESID 157 (N): CA 53.565 53.565 54.375 -0.810 RESID 157 (N): CB 38.873 38.873 38.495 0.378 RESID 157 (N): H 8.696 8.696 8.706 -0.010 RESID 158 (N): N 119.472 119.472 124.462 -4.990 RESID 158 (N): HA 4.646 4.646 4.727 -0.081 RESID 158 (N): C 178.083 178.083 175.986 2.097 RESID 158 (N): CA 53.748 53.748 54.260 -0.512 RESID 158 (N): CB 39.095 39.095 38.437 0.659 RESID 158 (N): H 8.624 8.624 8.523 0.101 RESID 159 (A): N 123.431 123.431 122.783 0.648 RESID 159 (A): HA 4.169 4.169 4.107 0.062 RESID 159 (A): C 175.014 175.014 178.060 -3.046 RESID 159 (A): CA 53.813 53.813 54.608 -0.795 RESID 159 (A): CB 19.155 19.155 18.491 0.664 RESID 159 (A): H 8.122 8.122 8.207 -0.085 RESID 160 (A): N 121.756 121.756 118.519 3.237 RESID 160 (A): HA 4.244 4.244 4.340 -0.096 RESID 160 (A): C 177.689 177.689 178.789 -1.100 RESID 160 (A): CA 53.292 53.292 53.066 0.226 RESID 160 (A): CB 18.921 18.921 19.288 -0.367 RESID 160 (A): H 8.267 8.267 8.002 0.265 RESID 161 (A): N 122.470 122.470 122.312 0.158 RESID 161 (A): HA 4.182 4.182 3.969 0.213 RESID 161 (A): C 178.467 178.467 179.411 -0.944 RESID 161 (A): CA 53.662 53.662 55.345 -1.683 RESID 161 (A): CB 19.216 19.216 18.399 0.817 RESID 161 (A): H 8.016 8.016 7.894 0.122 RESID 162 (E): N 118.796 118.796 117.757 1.039 RESID 162 (E): HA 4.175 4.175 3.958 0.217 RESID 162 (E): C 177.015 177.015 178.967 -1.952 RESID 162 (E): CA 57.700 57.700 58.839 -1.139 RESID 162 (E): CB 29.955 29.955 29.014 0.941 RESID 162 (E): H 8.317 8.317 8.425 -0.108 RESID 163 (S): N 115.527 115.527 116.706 -1.179 RESID 163 (S): HA 4.379 4.379 4.209 0.170 RESID 163 (S): C 174.861 174.861 176.682 -1.821 RESID 163 (S): CA 59.413 59.413 61.254 -1.841 RESID 163 (S): CB 63.569 63.569 63.085 0.484 RESID 163 (S): H 8.153 8.153 7.627 0.526 RESID 164 (R): N 122.191 122.191 119.938 2.253 RESID 164 (R): HA 4.324 4.324 4.203 0.121 RESID 164 (R): CA 56.755 56.755 57.377 -0.622 RESID 164 (R): CB 30.636 30.636 30.078 0.558 RESID 164 (R): H 8.052 8.052 8.196 -0.144 RESID 165 (K): N 121.375 121.375 121.383 -0.008 RESID 165 (K): HA 4.254 4.254 4.300 -0.046 RESID 165 (K): CA 57.334 57.334 59.536 -2.202 RESID 165 (K): CB 32.996 32.996 32.171 0.825 RESID 165 (K): H 8.153 8.153 8.237 -0.084 RESID 166 (G): N 109.574 109.574 105.306 4.268 RESID 166 (G): C 176.210 176.210 175.398 0.812 RESID 166 (G): CA 45.768 45.768 46.720 -0.952 RESID 166 (G): H 8.467 8.467 8.233 0.234 RESID 167 (Q): N 119.816 119.816 117.238 2.578 RESID 167 (Q): HA 4.315 4.315 4.313 0.002 RESID 167 (Q): CA 56.242 56.242 57.146 -0.904 RESID 167 (Q): CB 29.532 29.532 28.389 1.143 RESID 167 (Q): H 8.156 8.156 7.487 0.669 RESID 168 (E): N 121.814 121.814 119.796 2.018 RESID 168 (E): HA 4.221 4.221 4.170 0.051 RESID 168 (E): CA 57.379 57.379 58.479 -1.100 RESID 168 (E): CB 30.090 30.090 29.224 0.866 RESID 168 (E): H 8.551 8.551 7.519 1.032 RESID 169 (R): N 121.365 121.365 120.875 0.490 RESID 169 (R): HA 4.424 4.424 4.192 0.232 RESID 169 (R): CA 56.261 56.261 58.454 -2.193 RESID 169 (R): CB 30.948 30.948 29.945 1.003 RESID 169 (R): H 8.300 8.300 7.528 0.772 RESID 170 (L): N 123.133 123.133 119.279 3.854 RESID 170 (L): HA 4.305 4.305 4.710 -0.405 RESID 170 (L): CA 55.390 55.390 53.518 1.872 RESID 170 (L): CB 42.448 42.448 40.649 1.799 RESID 170 (L): H 8.194 8.194 7.306 0.888 N HA C CA CB H RESID 4 (S): 1.225 0.054 0.405 -1.648 0.819 -0.011 RESID 5 (N): 3.737 -0.245 -0.366 1.466 1.047 0.099 RESID 6 (R): -0.810 -0.048 -0.489 0.305 ----- 0.034 RESID 7 (E): -1.670 -0.039 0.498 0.050 0.786 -0.354 RESID 8 (L): 1.193 0.030 -0.771 -0.008 1.514 0.359 RESID 9 (V): 0.206 -0.062 2.055 1.204 0.842 0.565 RESID 10 (V): -2.995 -0.112 1.436 -0.136 0.338 -0.115 RESID 11 (D): 2.647 -0.120 -0.733 1.504 2.369 -0.415 RESID 12 (F): 0.421 -0.417 0.956 3.116 0.579 0.830 RESID 13 (L): -4.050 0.335 1.183 -0.296 0.366 0.463 RESID 14 (S): 0.526 0.125 0.918 1.696 -0.375 0.772 RESID 15 (Y): 3.490 0.241 1.678 -0.422 -0.163 0.980 RESID 16 (K): 1.489 -0.031 1.533 0.476 -1.864 0.529 RESID 17 (L): -0.597 -0.124 -1.607 3.005 1.408 0.601 RESID 18 (S): 3.134 0.600 2.389 0.369 -0.079 0.643 RESID 19 (Q): 5.438 -0.092 0.170 0.838 0.567 0.056 RESID 20 (K): -0.137 -0.053 -1.857 -1.547 -1.066 -0.308 RESID 21 (G): -1.387 ----- -0.090 0.279 ----- -0.676 RESID 22 (Y): -0.068 0.253 0.080 -1.402 0.068 -0.443 RESID 23 (S): 0.391 0.244 -0.169 0.236 0.562 0.148 RESID 24 (W): 0.095 -0.366 -0.258 0.580 0.709 -0.079 RESID 25 (S): -2.082 0.086 0.200 -0.060 0.223 0.102 RESID 26 (Q): 0.385 -0.068 -0.277 -0.431 0.234 -0.210 RESID 27 (F): 0.583 -0.011 -0.315 -0.785 -0.034 -0.105 RESID 28 (S): -0.132 -0.139 0.691 -0.727 -0.072 -0.132 RESID 29 (D): 1.184 -0.388 -1.549 0.129 -1.445 -0.413 RESID 30 (V): -0.291 0.416 -0.682 -3.962 1.758 0.755 RESID 31 (E): 6.497 -0.200 -1.153 -0.471 0.778 0.332 RESID 32 (E): 2.382 0.151 -1.035 -2.142 0.674 0.404 RESID 33 (N): 3.068 -0.046 -0.999 -0.578 -0.456 0.521 RESID 34 (R): 0.661 -0.135 1.638 0.012 0.011 0.094 RESID 35 (T): 3.539 -0.445 0.176 1.263 0.397 -0.035 RESID 36 (E): -3.702 -0.002 -0.410 0.367 1.153 -0.357 RESID 37 (A): 1.159 0.198 ----- -0.424 0.109 0.162 RESID 38 (P): ----- 0.023 -0.054 0.796 -0.267 ----- RESID 39 (E): 5.112 0.195 0.584 -0.284 0.454 0.126 RESID 40 (G): 3.709 ----- 0.480 1.041 ----- 0.746 RESID 41 (T): -2.667 0.185 0.182 -2.202 0.266 0.192 RESID 42 (E): 3.478 0.040 -0.518 -0.517 0.432 0.011 RESID 43 (S): -0.803 0.316 -0.214 -1.235 1.074 0.033 RESID 44 (E): -0.243 0.045 0.161 -0.371 0.343 -0.162 RESID 45 (A): 0.787 -0.064 1.212 0.691 0.192 0.839 RESID 46 (V): -1.096 -0.012 -1.141 -1.075 0.327 0.029 RESID 47 (K): 0.044 -0.011 0.109 0.513 0.950 -1.147 RESID 48 (Q): -2.212 -0.335 -0.385 0.726 -0.073 0.507 RESID 49 (A): -1.867 -0.096 -0.034 0.441 -0.157 -0.017 RESID 50 (L): 0.340 0.370 0.199 -0.091 1.371 -0.146 RESID 51 (R): 2.582 -0.409 -0.032 1.805 1.232 -0.257 RESID 52 (E): -4.058 -0.068 1.369 0.831 0.361 0.319 RESID 53 (A): 1.312 0.394 1.326 0.507 1.081 0.189 RESID 54 (G): 0.921 ----- 0.563 0.200 ----- 0.508 RESID 55 (D): 1.370 -0.257 0.500 0.485 -1.398 0.393 RESID 56 (E): 3.663 -0.056 0.590 1.243 -0.345 0.506 RESID 57 (F): 2.281 -0.521 0.251 2.373 0.663 1.290 RESID 58 (E): -2.169 -0.243 -0.949 0.089 0.264 -0.148 RESID 59 (L): 2.408 0.066 0.415 0.438 2.091 0.124 RESID 60 (R): -2.419 -0.104 ----- -0.510 0.330 -0.189 RESID 64 (A): 0.847 -0.100 ----- 0.209 0.338 0.378 RESID 65 (F): -5.602 ----- -0.819 ----- -0.070 -0.621 RESID 66 (S): 1.311 0.564 -0.760 -1.049 0.338 -0.128 RESID 67 (D): 1.776 0.177 -1.204 -0.652 -0.251 0.720 RESID 68 (L): 1.334 0.033 1.031 1.363 1.728 0.540 RESID 69 (T): -1.455 -0.106 1.361 1.259 0.145 1.504 RESID 70 (S): 0.335 0.478 2.571 0.042 -0.173 0.049 RESID 71 (Q): 0.661 0.153 -1.246 -0.020 ----- 0.306 RESID 72 (L): -2.229 0.210 ----- -1.486 1.086 -0.485 RESID 73 (H): 6.262 0.171 0.295 -0.206 0.012 -0.138 RESID 74 (I): -0.127 -0.026 -0.562 -0.536 1.546 1.082 RESID 75 (T): -7.944 0.105 ----- 0.078 0.406 -0.884 RESID 76 (P): ----- 0.178 ----- 3.768 -0.518 ----- RESID 77 (G): ----- ----- -0.851 -1.387 ----- ----- RESID 78 (T): -4.031 0.717 -0.201 -1.277 1.653 -0.355 RESID 79 (A): 0.141 -0.109 -0.061 2.460 2.469 -0.412 RESID 80 (Y): 0.195 -1.559 0.491 1.659 -1.193 0.961 RESID 81 (Q): 0.705 -0.254 1.451 1.546 -1.350 0.505 RESID 82 (S): -1.979 0.074 -1.519 1.257 -0.173 0.391 RESID 83 (F): 0.665 -0.232 -0.982 3.973 0.587 -0.086 RESID 84 (E): -2.165 0.088 -0.480 -0.425 1.140 0.295 RESID 85 (Q): -1.059 -0.023 0.528 0.570 0.162 0.264 RESID 86 (V): 0.637 -0.655 0.572 2.154 -0.221 0.454 RESID 87 (V): -3.362 -0.328 0.260 2.215 0.662 0.055 RESID 88 (N): -1.245 -0.099 0.915 -1.700 -1.467 0.111 RESID 89 (E): -2.523 -0.092 -1.959 -0.574 1.002 -0.407 RESID 90 (L): 4.386 -0.382 -2.369 0.469 0.338 -0.053 RESID 91 (F): -8.775 0.921 -0.106 -3.476 -1.878 -0.691 RESID 92 (R): 3.895 -0.214 0.481 1.529 -0.195 -1.371 RESID 93 (D): -5.379 0.044 -0.039 -1.648 -0.529 0.571 RESID 94 (G): 0.407 ----- -3.312 0.408 ----- -0.179 RESID 95 (V): -5.173 -0.128 -0.464 -0.238 5.053 0.249 RESID 96 (N): -8.485 -0.759 -1.729 0.861 -1.382 -1.368 RESID 97 (W): -1.730 -0.395 0.251 0.170 2.993 -0.393 RESID 98 (G): 0.895 ----- 1.714 1.447 ----- 0.043 RESID 99 (R): -1.221 -0.378 0.025 1.819 2.525 -0.084 RESID 100 (I): 1.211 -0.136 0.473 2.624 -0.507 0.397 RESID 101 (V): 2.963 -0.160 1.494 2.464 0.360 0.920 RESID 102 (A): 0.860 0.018 -0.757 1.269 2.188 1.000 RESID 103 (F): -1.198 -0.202 -0.275 -0.689 -0.088 0.145 RESID 104 (F): 3.241 -0.756 0.358 5.254 -0.699 -0.616 RESID 105 (S): -1.797 0.414 1.113 2.377 0.709 1.623 RESID 106 (F): 3.193 0.152 -2.312 2.098 1.097 0.678 RESID 107 (G): 0.309 ----- 0.323 1.514 ----- -0.393 RESID 108 (G): -2.184 ----- -1.227 1.677 ----- 1.366 RESID 109 (A): 0.283 0.108 1.541 0.325 0.039 0.118 RESID 110 (L): -2.147 -0.711 0.519 0.120 1.677 0.063 RESID 111 (C): 1.187 -0.161 -1.145 1.124 -0.685 0.343 RESID 112 (V): -1.291 -0.130 -0.774 1.144 0.652 0.591 RESID 113 (E): -0.828 0.221 -0.929 -0.364 0.515 -0.609 RESID 114 (S): -0.802 -0.382 -0.646 1.703 -1.039 0.242 RESID 115 (V): -1.307 -0.125 -2.172 0.437 0.530 -0.423 RESID 116 (D): -0.827 0.074 0.972 0.286 0.557 -0.299 RESID 117 (K): -1.588 0.116 -0.092 -0.211 0.360 0.028 RESID 118 (E): -2.578 0.181 0.361 0.669 -0.561 -0.235 RESID 119 (M): 3.033 0.217 0.843 -0.386 0.421 0.556 RESID 120 (Q): -0.083 -0.238 -0.270 1.591 0.983 0.625 RESID 121 (V): 3.221 0.261 0.472 -0.642 0.174 0.572 RESID 122 (L): -3.943 -0.283 -1.127 -0.966 2.078 -0.205 RESID 123 (V): 0.927 -0.223 -1.175 0.503 -0.190 0.121 RESID 124 (S): -2.435 -0.155 0.722 0.110 -0.077 0.871 RESID 125 (R): 0.161 -0.475 -3.828 -0.956 -0.997 -0.772 RESID 126 (I): -1.811 -0.937 0.110 -0.659 0.386 -0.522 RESID 127 (A): -2.539 -0.175 -0.282 -0.125 0.680 -0.354 RESID 128 (A): -2.069 0.188 1.499 0.049 -0.391 -0.542 RESID 129 (W): 3.426 0.440 2.331 -2.989 0.012 1.123 RESID 130 (M): -1.353 -0.096 -1.023 0.981 3.589 0.283 RESID 131 (A): 0.460 -0.218 -0.955 0.991 -0.723 0.279 RESID 132 (T): -1.518 -0.003 -0.045 -0.225 0.451 0.452 RESID 133 (Y): -1.544 -0.220 1.234 1.565 0.654 -0.439 RESID 134 (L): -0.793 0.075 -0.875 0.986 0.755 -0.032 RESID 135 (N): -0.743 -0.059 -0.902 -0.158 0.755 -0.044 RESID 136 (D): -2.219 -0.181 -0.405 -0.194 -0.666 0.288 RESID 137 (H): -3.476 0.072 -1.026 -2.594 0.291 -0.073 RESID 138 (L): -1.888 0.086 -1.156 -0.710 0.853 -0.439 RESID 139 (E): 0.582 0.206 ----- -1.029 -0.266 -0.153 RESID 140 (P): ----- 0.028 0.812 0.756 -0.467 ----- RESID 141 (W): -0.888 -0.349 0.786 1.898 -0.422 -0.506 RESID 142 (I): 3.932 -0.620 0.666 0.723 1.061 -0.260 RESID 143 (Q): -0.054 -0.211 -0.154 0.249 0.312 0.553 RESID 144 (E): -0.432 0.017 -0.521 -0.550 1.180 -0.437 RESID 145 (N): 1.925 -0.359 -1.387 0.667 -1.072 -0.634 RESID 146 (G): -1.471 ----- 2.034 1.018 ----- -0.185 RESID 147 (G): 0.658 ----- -0.917 0.362 ----- 0.695 RESID 148 (W): -2.824 0.648 0.788 0.403 0.291 0.057 RESID 149 (D): 0.376 0.087 1.108 -0.010 0.432 0.151 RESID 150 (T): 1.837 -0.080 -1.299 0.283 -0.472 -0.279 RESID 151 (F): 2.882 -0.999 -0.105 2.041 0.118 -1.145 RESID 152 (V): 0.820 -0.438 1.089 1.254 0.086 0.447 RESID 153 (E): 0.972 -0.142 0.791 0.674 0.382 -0.363 RESID 154 (L): -1.814 -0.103 0.316 0.587 1.820 0.483 RESID 155 (Y): 0.899 -0.775 0.359 4.674 2.331 0.730 RESID 156 (G): 0.114 ----- -0.387 1.274 ----- 0.605 RESID 157 (N): -0.238 0.228 -0.086 -0.810 0.378 -0.010 RESID 158 (N): -4.990 -0.081 2.097 -0.512 0.659 0.101 RESID 159 (A): 0.648 0.062 -3.046 -0.795 0.664 -0.085 RESID 160 (A): 3.237 -0.096 -1.100 0.226 -0.367 0.265 RESID 161 (A): 0.158 0.213 -0.944 -1.683 0.817 0.122 RESID 162 (E): 1.039 0.217 -1.952 -1.139 0.941 -0.108 RESID 163 (S): -1.179 0.170 -1.821 -1.841 0.484 0.526 RESID 164 (R): 2.253 0.121 ----- -0.622 0.558 -0.144 RESID 165 (K): -0.008 -0.046 ----- -2.202 0.825 -0.084 RESID 166 (G): 4.268 ----- 0.812 -0.952 ----- 0.234 RESID 167 (Q): 2.578 0.002 ----- -0.904 1.143 0.669 RESID 168 (E): 2.018 0.051 ----- -1.100 0.866 1.032 RESID 169 (R): 0.490 0.232 ----- -2.193 1.003 0.772 RESID 170 (L): 3.854 -0.405 ----- 1.872 1.799 0.888 DATA CS_STAT_INFO N RMS: 2.583 ppm Count: 160 Average Difference: 0.005 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 176 Average Difference: 0.010 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.133 ppm Count: 152 Average Difference: 0.076 +/- 1.134 ppm DATA CS_STAT_INFO CA RMS: 1.419 ppm Count: 164 Average Difference: -0.270 +/- 1.398 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 151 Average Difference: -0.430 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 160 Average Difference: -0.125 +/- 0.529 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (Q): HA 4.375 4.375 4.203 0.172 RESID 3 (Q): C 176.529 176.529 178.041 -1.512 RESID 3 (Q): CA 56.755 56.755 57.846 -1.091 RESID 3 (Q): CB 29.317 29.317 28.553 0.764 RESID 4 (S): N 116.817 116.817 114.399 2.418 RESID 4 (S): HA 4.446 4.446 4.249 0.197 RESID 4 (S): C 176.098 176.098 175.708 0.390 RESID 4 (S): CA 59.147 59.147 60.340 -1.193 RESID 4 (S): CB 63.459 63.459 62.600 0.859 RESID 4 (S): H 8.641 8.641 8.441 0.200 RESID 5 (N): N 122.817 122.817 118.948 3.869 RESID 5 (N): HA 4.036 4.036 4.186 -0.150 RESID 5 (N): C 176.367 176.367 176.789 -0.422 RESID 5 (N): CA 56.222 56.222 54.503 1.719 RESID 5 (N): CB 38.469 38.469 37.525 0.944 RESID 5 (N): H 8.589 8.589 7.732 0.857 RESID 6 (R): N 120.088 120.088 120.819 -0.731 RESID 6 (R): HA 3.920 3.920 4.076 -0.156 RESID 6 (R): C 177.286 177.286 177.774 -0.488 RESID 6 (R): CA 59.911 59.911 59.154 0.757 RESID 6 (R): H 8.230 8.230 7.692 0.538 RESID 7 (E): N 117.907 117.907 119.607 -1.700 RESID 7 (E): HA 3.882 3.882 3.992 -0.110 RESID 7 (E): C 179.300 179.300 178.998 0.302 RESID 7 (E): CA 59.466 59.466 59.078 0.388 RESID 7 (E): CB 29.693 29.693 29.200 0.493 RESID 7 (E): H 7.975 7.975 7.680 0.295 RESID 8 (L): N 119.766 119.766 119.439 0.327 RESID 8 (L): HA 3.856 3.856 3.815 0.041 RESID 8 (L): C 178.375 178.375 179.165 -0.790 RESID 8 (L): CA 58.251 58.251 58.075 0.176 RESID 8 (L): CB 42.104 42.104 41.224 0.880 RESID 8 (L): H 7.749 7.749 7.308 0.441 RESID 9 (V): N 117.742 117.742 118.785 -1.043 RESID 9 (V): HA 3.665 3.665 3.968 -0.303 RESID 9 (V): C 179.838 179.838 178.055 1.783 RESID 9 (V): CA 67.818 67.818 66.814 1.004 RESID 9 (V): CB 32.498 32.498 31.900 0.598 RESID 9 (V): H 7.716 7.716 7.485 0.231 RESID 10 (V): N 117.760 117.760 120.444 -2.684 RESID 10 (V): HA 2.815 2.815 3.276 -0.461 RESID 10 (V): C 178.668 178.668 177.153 1.515 RESID 10 (V): CA 67.110 67.110 67.420 -0.310 RESID 10 (V): CB 31.467 31.467 30.911 0.556 RESID 10 (V): H 8.426 8.426 8.273 0.153 RESID 11 (D): N 121.135 121.135 118.713 2.422 RESID 11 (D): HA 4.064 4.064 4.060 0.004 RESID 11 (D): C 177.488 177.488 178.862 -1.374 RESID 11 (D): CA 58.996 58.996 57.284 1.712 RESID 11 (D): CB 43.390 43.390 40.633 2.756 RESID 11 (D): H 8.192 8.192 7.989 0.203 RESID 12 (F): N 120.222 120.222 119.957 0.265 RESID 12 (F): HA 3.963 3.963 4.229 -0.266 RESID 12 (F): C 178.008 178.008 177.345 0.663 RESID 12 (F): CA 63.432 63.432 61.490 1.942 RESID 12 (F): CB 40.081 40.081 39.359 0.722 RESID 12 (F): H 8.246 8.246 7.557 0.689 RESID 13 (L): N 116.847 116.847 119.942 -3.095 RESID 13 (L): HA 3.977 3.977 3.998 -0.021 RESID 13 (L): C 179.511 179.511 179.233 0.278 RESID 13 (L): CA 58.421 58.421 58.447 -0.026 RESID 13 (L): CB 41.726 41.726 41.531 0.195 RESID 13 (L): H 8.918 8.918 8.344 0.574 RESID 14 (S): N 114.271 114.271 114.339 -0.068 RESID 14 (S): HA 4.272 4.272 4.308 -0.036 RESID 14 (S): C 177.166 177.166 176.575 0.591 RESID 14 (S): CA 62.926 62.926 61.033 1.893 RESID 14 (S): CB 62.677 62.677 63.113 -0.436 RESID 14 (S): H 8.559 8.559 8.400 0.159 RESID 15 (Y): N 125.292 125.292 122.613 2.679 RESID 15 (Y): HA 4.389 4.389 4.270 0.119 RESID 15 (Y): C 178.269 178.269 177.092 1.177 RESID 15 (Y): CA 60.215 60.215 60.639 -0.423 RESID 15 (Y): CB 38.151 38.151 38.234 -0.083 RESID 15 (Y): H 8.305 8.305 7.685 0.620 RESID 16 (K): N 120.173 120.173 117.524 2.649 RESID 16 (K): HA 3.804 3.804 4.155 -0.351 RESID 16 (K): C 180.415 180.415 177.418 2.997 RESID 16 (K): CA 57.438 57.438 56.388 1.050 RESID 16 (K): CB 30.037 30.037 32.197 -2.160 RESID 16 (K): H 8.264 8.264 7.881 0.383 RESID 17 (L): N 118.800 118.800 118.830 -0.030 RESID 17 (L): HA 4.058 4.058 4.489 -0.431 RESID 17 (L): C 177.105 177.105 177.497 -0.392 RESID 17 (L): CA 58.793 58.793 55.694 3.099 RESID 17 (L): CB 41.425 41.425 42.998 -1.573 RESID 17 (L): H 8.693 8.693 7.316 1.377 RESID 18 (S): N 117.762 117.762 114.753 3.009 RESID 18 (S): HA 4.706 4.706 4.232 0.474 RESID 18 (S): C 178.503 178.503 175.669 2.834 RESID 18 (S): CA 61.704 61.704 61.697 0.007 RESID 18 (S): CB 62.859 62.859 63.285 -0.426 RESID 18 (S): H 8.437 8.437 7.517 0.920 RESID 19 (Q): N 122.817 122.817 118.433 4.384 RESID 19 (Q): HA 4.018 4.018 4.121 -0.103 RESID 19 (Q): C 177.172 177.172 176.527 0.645 RESID 19 (Q): CA 58.499 58.499 57.864 0.635 RESID 19 (Q): CB 28.990 28.990 28.400 0.590 RESID 19 (Q): H 7.652 7.652 7.829 -0.177 RESID 20 (K): N 116.692 116.692 117.117 -0.425 RESID 20 (K): HA 4.425 4.425 4.488 -0.063 RESID 20 (K): C 175.539 175.539 177.101 -1.562 RESID 20 (K): CA 54.153 54.153 55.953 -1.800 RESID 20 (K): CB 32.916 32.916 33.579 -0.663 RESID 20 (K): H 7.266 7.266 7.351 -0.085 RESID 21 (G): N 105.457 105.457 106.257 -0.800 RESID 21 (G): C 174.021 174.021 174.248 -0.227 RESID 21 (G): CA 45.456 45.456 45.131 0.325 RESID 21 (G): H 7.589 7.589 7.739 -0.150 RESID 22 (Y): N 119.668 119.668 119.677 -0.009 RESID 22 (Y): HA 5.116 5.116 4.841 0.275 RESID 22 (Y): C 175.042 175.042 174.415 0.627 RESID 22 (Y): CA 55.437 55.437 57.344 -1.907 RESID 22 (Y): CB 41.219 41.219 41.281 -0.062 RESID 22 (Y): H 7.842 7.842 8.028 -0.186 RESID 23 (S): N 115.031 115.031 114.901 0.130 RESID 23 (S): HA 4.941 4.941 4.815 0.126 RESID 23 (S): C 174.557 174.557 174.546 0.011 RESID 23 (S): CA 56.706 56.706 56.050 0.656 RESID 23 (S): CB 65.093 65.093 65.258 -0.165 RESID 23 (S): H 8.634 8.634 8.556 0.078 RESID 24 (W): N 127.808 127.808 129.804 -1.996 RESID 24 (W): HA 4.297 4.297 4.586 -0.289 RESID 24 (W): C 176.997 176.997 177.701 -0.704 RESID 24 (W): CA 60.593 60.593 60.751 -0.158 RESID 24 (W): CB 30.889 30.889 29.857 1.032 RESID 24 (W): H 9.091 9.091 9.307 -0.216 RESID 25 (S): N 111.115 111.115 115.492 -4.377 RESID 25 (S): HA 4.079 4.079 3.315 0.764 RESID 25 (S): C 175.305 175.305 176.546 -1.241 RESID 25 (S): CA 60.439 60.439 60.634 -0.195 RESID 25 (S): CB 62.973 62.973 62.724 0.249 RESID 25 (S): H 8.301 8.301 8.251 0.050 RESID 26 (Q): N 119.253 119.253 119.108 0.145 RESID 26 (Q): HA 3.857 3.857 3.823 0.034 RESID 26 (Q): C 176.318 176.318 176.461 -0.143 RESID 26 (Q): CA 57.258 57.258 57.777 -0.519 RESID 26 (Q): CB 28.738 28.738 28.358 0.381 RESID 26 (Q): H 7.478 7.478 7.771 -0.293 RESID 27 (F): N 115.735 115.735 114.189 1.546 RESID 27 (F): HA 4.603 4.603 4.715 -0.112 RESID 27 (F): C 174.852 174.852 174.222 0.630 RESID 27 (F): CA 56.468 56.468 56.257 0.211 RESID 27 (F): CB 40.305 40.305 39.235 1.070 RESID 27 (F): H 7.221 7.221 7.411 -0.190 RESID 28 (S): N 113.528 113.528 114.802 -1.274 RESID 28 (S): HA 4.088 4.088 4.440 -0.352 RESID 28 (S): C 173.632 173.632 173.610 0.022 RESID 28 (S): CA 57.445 57.445 57.070 0.375 RESID 28 (S): CB 63.955 63.955 64.367 -0.412 RESID 28 (S): H 7.161 7.161 7.377 -0.216 RESID 29 (D): N 122.859 122.859 118.598 4.261 RESID 29 (D): HA 4.590 4.590 4.785 -0.195 RESID 29 (D): C 176.298 176.298 177.291 -0.993 RESID 29 (D): CA 54.109 54.109 54.497 -0.388 RESID 29 (D): CB 41.254 41.254 41.901 -0.647 RESID 29 (D): H 8.356 8.356 8.505 -0.149 RESID 30 (V): N 119.305 119.305 120.769 -1.464 RESID 30 (V): HA 4.093 4.093 3.797 0.296 RESID 30 (V): C 176.189 176.189 177.103 -0.914 RESID 30 (V): CA 62.422 62.422 66.275 -3.853 RESID 30 (V): CB 33.194 33.194 30.538 2.656 RESID 30 (V): H 7.967 7.967 7.702 0.265 RESID 31 (E): N 124.780 124.780 118.089 6.691 RESID 31 (E): HA 4.295 4.295 4.612 -0.317 RESID 31 (E): C 176.499 176.499 177.805 -1.306 RESID 31 (E): CA 56.578 56.578 57.604 -1.026 RESID 31 (E): CB 30.343 30.343 29.451 0.892 RESID 31 (E): H 8.548 8.548 8.434 0.114 RESID 32 (E): N 122.420 122.420 118.897 3.523 RESID 32 (E): HA 4.233 4.233 4.104 0.129 RESID 32 (E): C 176.164 176.164 176.948 -0.784 RESID 32 (E): CA 56.665 56.665 58.525 -1.860 RESID 32 (E): CB 30.498 30.498 29.687 0.811 RESID 32 (E): H 8.457 8.457 8.105 0.352 RESID 33 (N): N 119.783 119.783 115.248 4.535 RESID 33 (N): HA 4.689 4.689 4.732 -0.043 RESID 33 (N): C 174.996 174.996 175.589 -0.593 RESID 33 (N): CA 53.396 53.396 54.449 -1.053 RESID 33 (N): CB 38.999 38.999 39.835 -0.836 RESID 33 (N): H 8.529 8.529 7.753 0.776 RESID 34 (R): N 122.217 122.217 121.055 1.162 RESID 34 (R): HA 4.425 4.425 4.674 -0.249 RESID 34 (R): C 176.461 176.461 174.652 1.809 RESID 34 (R): CA 56.149 56.149 55.145 1.004 RESID 34 (R): CB 30.959 30.959 31.919 -0.960 RESID 34 (R): H 8.365 8.365 7.631 0.734 RESID 35 (T): N 115.986 115.986 113.369 2.617 RESID 35 (T): HA 4.328 4.328 4.675 -0.347 RESID 35 (T): C 174.409 174.409 174.097 0.312 RESID 35 (T): CA 62.108 62.108 60.448 1.660 RESID 35 (T): CB 69.854 69.854 69.352 0.502 RESID 35 (T): H 8.300 8.300 8.396 -0.096 RESID 36 (E): N 123.177 123.177 126.522 -3.345 RESID 36 (E): HA 4.311 4.311 4.254 0.057 RESID 36 (E): C 175.637 175.637 176.516 -0.879 RESID 36 (E): CA 56.354 56.354 56.989 -0.635 RESID 36 (E): CB 30.431 30.431 29.532 0.899 RESID 36 (E): H 8.423 8.423 9.048 -0.625 RESID 37 (A): N 126.240 126.240 123.888 2.352 RESID 37 (A): HA 4.611 4.611 4.544 0.067 RESID 37 (A): CA 50.603 50.603 50.597 0.006 RESID 37 (A): CB 18.656 18.656 18.395 0.261 RESID 37 (A): H 8.321 8.321 8.080 0.241 RESID 38 (P): HA 4.427 4.427 4.372 0.055 RESID 38 (P): C 177.061 177.061 176.528 0.533 RESID 38 (P): CA 63.229 63.229 62.535 0.694 RESID 38 (P): CB 32.216 32.216 32.474 -0.258 RESID 39 (E): N 121.250 121.250 115.916 5.334 RESID 39 (E): HA 4.298 4.298 4.102 0.196 RESID 39 (E): C 177.118 177.118 176.043 1.075 RESID 39 (E): CA 56.993 56.993 57.508 -0.515 RESID 39 (E): CB 30.524 30.524 29.924 0.600 RESID 39 (E): H 8.648 8.648 8.532 0.116 RESID 40 (G): N 110.347 110.347 105.921 4.426 RESID 40 (G): C 174.654 174.654 174.102 0.552 RESID 40 (G): CA 45.645 45.645 44.596 1.049 RESID 40 (G): H 8.533 8.533 7.867 0.666 RESID 41 (T): N 113.025 113.025 114.918 -1.893 RESID 41 (T): HA 4.388 4.388 4.121 0.267 RESID 41 (T): C 175.573 175.573 175.115 0.458 RESID 41 (T): CA 62.426 62.426 65.234 -2.808 RESID 41 (T): CB 70.005 70.005 69.153 0.852 RESID 41 (T): H 8.229 8.229 8.340 -0.111 RESID 42 (E): N 123.335 123.335 116.694 6.641 RESID 42 (E): HA 4.335 4.335 4.511 -0.176 RESID 42 (E): C 177.283 177.283 177.445 -0.162 RESID 42 (E): CA 57.760 57.760 56.914 0.846 RESID 42 (E): CB 29.844 29.844 30.291 -0.447 RESID 42 (E): H 8.887 8.887 8.646 0.241 RESID 43 (S): N 115.443 115.443 116.424 -0.981 RESID 43 (S): HA 4.417 4.417 4.125 0.292 RESID 43 (S): C 175.798 175.798 175.976 -0.178 RESID 43 (S): CA 59.056 59.056 61.883 -2.827 RESID 43 (S): CB 63.783 63.783 62.913 0.870 RESID 43 (S): H 8.468 8.468 8.658 -0.190 RESID 44 (E): N 123.106 123.106 122.749 0.357 RESID 44 (E): HA 3.992 3.992 3.982 0.010 RESID 44 (E): C 177.925 177.925 177.445 0.480 RESID 44 (E): CA 59.108 59.108 59.429 -0.321 RESID 44 (E): CB 29.565 29.565 29.273 0.292 RESID 44 (E): H 8.282 8.282 8.715 -0.433 RESID 45 (A): N 120.850 120.850 119.953 0.897 RESID 45 (A): HA 4.147 4.147 4.344 -0.197 RESID 45 (A): C 180.635 180.635 179.517 1.118 RESID 45 (A): CA 55.241 55.241 54.467 0.774 RESID 45 (A): CB 18.716 18.716 19.028 -0.312 RESID 45 (A): H 8.233 8.233 7.449 0.784 RESID 46 (V): N 118.913 118.913 116.312 2.601 RESID 46 (V): HA 3.503 3.503 3.960 -0.457 RESID 46 (V): C 176.771 176.771 177.380 -0.609 RESID 46 (V): CA 66.229 66.229 65.706 0.523 RESID 46 (V): CB 31.865 31.865 32.106 -0.241 RESID 46 (V): H 7.548 7.548 7.373 0.175 RESID 47 (K): N 117.935 117.935 118.653 -0.718 RESID 47 (K): HA 3.737 3.737 4.028 -0.291 RESID 47 (K): C 178.951 178.951 178.547 0.404 RESID 47 (K): CA 59.828 59.828 59.093 0.735 RESID 47 (K): CB 32.573 32.573 31.884 0.689 RESID 47 (K): H 7.456 7.456 8.564 -1.108 RESID 48 (Q): N 116.287 116.287 119.226 -2.939 RESID 48 (Q): HA 3.717 3.717 4.075 -0.358 RESID 48 (Q): C 177.590 177.590 178.334 -0.744 RESID 48 (Q): CA 59.075 59.075 58.420 0.655 RESID 48 (Q): CB 28.165 28.165 28.267 -0.102 RESID 48 (Q): H 8.179 8.179 7.793 0.386 RESID 49 (A): N 120.449 120.449 122.265 -1.816 RESID 49 (A): HA 4.267 4.267 4.260 0.007 RESID 49 (A): C 179.633 179.633 179.438 0.195 RESID 49 (A): CA 55.095 55.095 54.535 0.560 RESID 49 (A): CB 18.769 18.769 18.670 0.099 RESID 49 (A): H 7.814 7.814 7.692 0.122 RESID 50 (L): N 120.427 120.427 120.614 -0.187 RESID 50 (L): HA 4.148 4.148 4.430 -0.282 RESID 50 (L): C 179.311 179.311 178.572 0.739 RESID 50 (L): CA 58.647 58.647 57.673 0.974 RESID 50 (L): CB 42.388 42.388 41.879 0.509 RESID 50 (L): H 8.484 8.484 7.914 0.570 RESID 51 (R): N 118.902 118.902 119.353 -0.451 RESID 51 (R): HA 3.819 3.819 3.947 -0.128 RESID 51 (R): C 178.533 178.533 178.380 0.153 RESID 51 (R): CA 61.065 61.065 59.988 1.077 RESID 51 (R): CB 30.927 30.927 29.840 1.087 RESID 51 (R): H 8.254 8.254 8.066 0.188 RESID 52 (E): N 116.705 116.705 119.550 -2.845 RESID 52 (E): HA 4.174 4.174 4.145 0.029 RESID 52 (E): C 180.043 180.043 178.883 1.160 RESID 52 (E): CA 59.602 59.602 59.474 0.128 RESID 52 (E): CB 29.710 29.710 29.330 0.380 RESID 52 (E): H 8.004 8.004 7.637 0.367 RESID 53 (A): N 123.844 123.844 121.290 2.554 RESID 53 (A): HA 4.498 4.498 4.412 0.086 RESID 53 (A): C 181.211 181.211 179.677 1.534 RESID 53 (A): CA 55.332 55.332 54.875 0.457 RESID 53 (A): CB 19.172 19.172 18.779 0.393 RESID 53 (A): H 8.902 8.902 8.190 0.712 RESID 54 (G): N 107.440 107.440 106.435 1.005 RESID 54 (G): C 176.292 176.292 175.940 0.352 RESID 54 (G): CA 47.128 47.128 46.781 0.347 RESID 54 (G): H 9.226 9.226 8.270 0.956 RESID 55 (D): N 124.089 124.089 122.919 1.170 RESID 55 (D): HA 4.554 4.554 4.637 -0.083 RESID 55 (D): C 179.131 179.131 178.413 0.718 RESID 55 (D): CA 57.971 57.971 57.545 0.426 RESID 55 (D): CB 39.803 39.803 41.192 -1.389 RESID 55 (D): H 8.673 8.673 8.167 0.506 RESID 56 (E): N 121.669 121.669 117.691 3.978 RESID 56 (E): HA 4.173 4.173 4.261 -0.088 RESID 56 (E): C 178.660 178.660 177.845 0.815 RESID 56 (E): CA 59.685 59.685 58.316 1.369 RESID 56 (E): CB 29.569 29.569 29.977 -0.408 RESID 56 (E): H 8.282 8.282 7.883 0.399 RESID 57 (F): N 122.187 122.187 119.638 2.549 RESID 57 (F): HA 4.058 4.058 4.694 -0.636 RESID 57 (F): C 176.939 176.939 176.560 0.379 RESID 57 (F): CA 62.544 62.544 59.749 2.795 RESID 57 (F): CB 40.424 40.424 40.761 -0.337 RESID 57 (F): H 8.700 8.700 7.873 0.827 RESID 58 (E): N 118.258 118.258 120.194 -1.936 RESID 58 (E): HA 3.790 3.790 3.815 -0.025 RESID 58 (E): C 177.688 177.688 178.815 -1.127 RESID 58 (E): CA 59.740 59.740 59.701 0.039 RESID 58 (E): CB 30.006 30.006 29.763 0.243 RESID 58 (E): H 8.695 8.695 8.493 0.202 RESID 59 (L): N 118.684 118.684 115.756 2.928 RESID 59 (L): HA 4.035 4.035 3.994 0.041 RESID 59 (L): C 179.379 179.379 178.413 0.966 RESID 59 (L): CA 58.034 58.034 57.867 0.167 RESID 59 (L): CB 42.266 42.266 41.234 1.032 RESID 59 (L): H 7.941 7.941 7.449 0.492 RESID 60 (R): N 117.228 117.228 119.306 -2.078 RESID 60 (R): HA 3.774 3.774 4.068 -0.294 RESID 60 (R): CA 58.716 58.716 58.797 -0.081 RESID 60 (R): CB 30.428 30.428 30.419 0.009 RESID 60 (R): H 7.587 7.587 7.975 -0.388 RESID 64 (A): N 121.699 121.699 121.058 0.641 RESID 64 (A): HA 4.379 4.379 4.412 -0.033 RESID 64 (A): CA 53.756 53.756 53.418 0.338 RESID 64 (A): CB 19.538 19.538 19.243 0.295 RESID 64 (A): H 8.076 8.076 7.823 0.253 RESID 65 (F): N 115.362 115.362 120.007 -4.645 RESID 65 (F): C 176.282 176.282 176.636 -0.354 RESID 65 (F): CB 39.029 39.029 38.758 0.271 RESID 65 (F): H 8.191 8.191 8.406 -0.215 RESID 66 (S): N 115.192 115.192 112.551 2.641 RESID 66 (S): HA 4.331 4.331 3.637 0.694 RESID 66 (S): C 175.456 175.456 174.670 0.786 RESID 66 (S): CA 60.574 60.574 61.049 -0.475 RESID 66 (S): CB 63.361 63.361 62.952 0.409 RESID 66 (S): H 7.835 7.835 7.531 0.304 RESID 67 (D): N 124.040 124.040 119.427 4.613 RESID 67 (D): HA 4.658 4.658 4.559 0.099 RESID 67 (D): C 177.566 177.566 177.622 -0.056 RESID 67 (D): CA 55.296 55.296 55.072 0.224 RESID 67 (D): CB 40.578 40.578 40.989 -0.411 RESID 67 (D): H 8.483 8.483 7.289 1.194 RESID 68 (L): N 122.447 122.447 120.524 1.923 RESID 68 (L): HA 4.033 4.033 4.352 -0.319 RESID 68 (L): C 179.266 179.266 177.460 1.806 RESID 68 (L): CA 58.413 58.413 56.441 1.972 RESID 68 (L): CB 43.054 43.054 41.703 1.351 RESID 68 (L): H 9.025 9.025 8.022 1.003 RESID 69 (T): N 110.572 110.572 110.233 0.339 RESID 69 (T): HA 3.824 3.824 4.077 -0.253 RESID 69 (T): C 178.068 178.068 176.422 1.646 RESID 69 (T): CA 66.646 66.646 65.805 0.841 RESID 69 (T): CB 68.124 68.124 68.270 -0.146 RESID 69 (T): H 9.007 9.007 7.499 1.508 RESID 70 (S): N 117.644 117.644 116.304 1.340 RESID 70 (S): HA 4.345 4.345 4.177 0.168 RESID 70 (S): C 178.468 178.468 175.656 2.812 RESID 70 (S): CA 61.140 61.140 60.698 0.442 RESID 70 (S): CB 62.779 62.779 62.827 -0.048 RESID 70 (S): H 7.771 7.771 7.597 0.174 RESID 71 (Q): N 119.347 119.347 119.125 0.222 RESID 71 (Q): HA 4.030 4.030 4.062 -0.032 RESID 71 (Q): C 177.013 177.013 177.841 -0.828 RESID 71 (Q): CA 58.318 58.318 57.850 0.468 RESID 71 (Q): H 7.937 7.937 8.016 -0.079 RESID 72 (L): N 115.012 115.012 116.890 -1.878 RESID 72 (L): HA 4.327 4.327 4.417 -0.090 RESID 72 (L): CA 54.491 54.491 54.624 -0.133 RESID 72 (L): CB 42.493 42.493 43.023 -0.530 RESID 72 (L): H 7.715 7.715 7.671 0.044 RESID 73 (H): N 118.079 118.079 114.236 3.843 RESID 73 (H): HA 4.337 4.337 4.238 0.099 RESID 73 (H): C 174.826 174.826 174.622 0.204 RESID 73 (H): CA 56.188 56.188 56.148 0.040 RESID 73 (H): CB 27.203 27.203 27.352 -0.149 RESID 73 (H): H 7.586 7.586 7.383 0.203 RESID 74 (I): N 118.488 118.488 119.120 -0.632 RESID 74 (I): HA 3.878 3.878 3.897 -0.019 RESID 74 (I): C 175.446 175.446 176.119 -0.673 RESID 74 (I): CA 62.196 62.196 61.421 0.775 RESID 74 (I): CB 37.714 37.714 34.939 2.775 RESID 74 (I): H 8.404 8.404 7.665 0.739 RESID 75 (T): N 115.051 115.051 123.108 -8.057 RESID 75 (T): HA 4.981 4.981 4.849 0.132 RESID 75 (T): CA 59.156 59.156 59.027 0.129 RESID 75 (T): CB 71.031 71.031 71.695 -0.664 RESID 75 (T): H 7.299 7.299 7.798 -0.499 RESID 76 (P): HA 4.377 4.377 4.277 0.100 RESID 76 (P): CA 67.039 67.039 63.622 3.417 RESID 76 (P): CB 31.560 31.560 32.330 -0.770 RESID 77 (G): C 175.290 175.290 176.343 -1.053 RESID 77 (G): CA 46.132 46.132 46.766 -0.633 RESID 78 (T): N 108.623 108.623 117.836 -9.213 RESID 78 (T): HA 4.875 4.875 3.955 0.920 RESID 78 (T): C 175.811 175.811 175.976 -0.165 RESID 78 (T): CA 61.607 61.607 64.468 -2.861 RESID 78 (T): CB 69.835 69.835 68.365 1.470 RESID 78 (T): H 7.625 7.625 8.174 -0.549 RESID 79 (A): N 125.564 125.564 124.931 0.633 RESID 79 (A): HA 4.121 4.121 4.102 0.019 RESID 79 (A): C 177.751 177.751 178.633 -0.882 RESID 79 (A): CA 56.441 56.441 54.398 2.043 RESID 79 (A): CB 20.440 20.440 17.958 2.482 RESID 79 (A): H 7.846 7.846 7.800 0.046 RESID 80 (Y): N 117.955 117.955 118.711 -0.756 RESID 80 (Y): HA 2.830 2.830 4.100 -1.270 RESID 80 (Y): C 176.599 176.599 177.509 -0.910 RESID 80 (Y): CA 61.652 61.652 61.020 0.632 RESID 80 (Y): CB 37.164 37.164 38.078 -0.914 RESID 80 (Y): H 8.873 8.873 8.195 0.678 RESID 81 (Q): N 117.800 117.800 117.783 0.017 RESID 81 (Q): HA 3.835 3.835 3.661 0.174 RESID 81 (Q): C 179.282 179.282 178.138 1.144 RESID 81 (Q): CA 59.293 59.293 58.153 1.140 RESID 81 (Q): CB 28.164 28.164 28.488 -0.324 RESID 81 (Q): H 8.079 8.079 7.832 0.246 RESID 82 (S): N 115.757 115.757 116.572 -0.815 RESID 82 (S): HA 4.281 4.281 4.241 0.040 RESID 82 (S): C 174.492 174.492 175.921 -1.429 RESID 82 (S): CA 62.989 62.989 61.635 1.354 RESID 82 (S): CB 63.270 63.270 63.398 -0.128 RESID 82 (S): H 7.853 7.853 7.484 0.369 RESID 83 (F): N 122.569 122.569 122.583 -0.014 RESID 83 (F): HA 3.929 3.929 4.382 -0.453 RESID 83 (F): C 175.544 175.544 176.315 -0.771 RESID 83 (F): CA 62.815 62.815 58.647 4.168 RESID 83 (F): CB 39.957 39.957 39.446 0.511 RESID 83 (F): H 8.462 8.462 8.075 0.387 RESID 84 (E): N 117.917 117.917 120.357 -2.440 RESID 84 (E): HA 3.473 3.473 3.633 -0.160 RESID 84 (E): C 177.756 177.756 178.309 -0.553 RESID 84 (E): CA 59.323 59.323 59.962 -0.639 RESID 84 (E): CB 30.036 30.036 28.845 1.191 RESID 84 (E): H 8.582 8.582 7.848 0.734 RESID 85 (Q): N 116.900 116.900 116.506 0.394 RESID 85 (Q): HA 3.862 3.862 3.986 -0.124 RESID 85 (Q): C 179.119 179.119 178.388 0.731 RESID 85 (Q): CA 59.109 59.109 58.289 0.820 RESID 85 (Q): CB 28.635 28.635 28.435 0.200 RESID 85 (Q): H 7.818 7.818 7.833 -0.015 RESID 86 (V): N 118.352 118.352 118.915 -0.563 RESID 86 (V): HA 3.218 3.218 3.711 -0.493 RESID 86 (V): C 177.648 177.648 177.492 0.156 RESID 86 (V): CA 66.665 66.665 65.189 1.476 RESID 86 (V): CB 31.716 31.716 31.378 0.338 RESID 86 (V): H 7.657 7.657 7.164 0.493 RESID 87 (V): N 116.931 116.931 117.792 -0.861 RESID 87 (V): HA 3.153 3.153 3.367 -0.214 RESID 87 (V): C 176.859 176.859 176.804 0.055 RESID 87 (V): CA 66.671 66.671 64.784 1.887 RESID 87 (V): CB 31.137 31.137 31.502 -0.365 RESID 87 (V): H 7.916 7.916 7.549 0.367 RESID 88 (N): N 116.208 116.208 115.886 0.322 RESID 88 (N): HA 4.319 4.319 4.737 -0.418 RESID 88 (N): C 178.461 178.461 176.631 1.830 RESID 88 (N): CA 55.193 55.193 56.205 -1.012 RESID 88 (N): CB 37.556 37.556 39.052 -1.496 RESID 88 (N): H 8.230 8.230 7.915 0.315 RESID 89 (E): N 118.588 118.588 117.856 0.732 RESID 89 (E): HA 4.026 4.026 4.106 -0.080 RESID 89 (E): C 177.343 177.343 177.379 -0.036 RESID 89 (E): CA 58.465 58.465 57.543 0.922 RESID 89 (E): CB 29.973 29.973 28.758 1.215 RESID 89 (E): H 7.160 7.160 7.489 -0.329 RESID 90 (L): N 123.828 123.828 119.776 4.052 RESID 90 (L): HA 3.659 3.659 4.247 -0.588 RESID 90 (L): C 175.771 175.771 175.263 0.508 RESID 90 (L): CA 57.819 57.819 54.734 3.085 RESID 90 (L): CB 42.350 42.350 41.422 0.928 RESID 90 (L): H 8.101 8.101 7.296 0.805 RESID 91 (F): N 108.652 108.652 115.889 -7.237 RESID 91 (F): HA 5.145 5.145 4.501 0.644 RESID 91 (F): C 177.362 177.362 176.039 1.323 RESID 91 (F): CA 56.742 56.742 58.267 -1.525 RESID 91 (F): CB 38.619 38.619 40.540 -1.921 RESID 91 (F): H 6.874 6.874 7.208 -0.334 RESID 92 (R): N 123.523 123.523 122.923 0.600 RESID 92 (R): HA 3.890 3.890 3.525 0.365 RESID 92 (R): C 177.644 177.644 176.074 1.570 RESID 92 (R): CA 60.208 60.208 57.612 2.596 RESID 92 (R): CB 29.894 29.894 29.043 0.851 RESID 92 (R): H 7.316 7.316 7.099 0.217 RESID 93 (D): N 113.434 113.434 118.180 -4.746 RESID 93 (D): HA 4.785 4.785 4.490 0.295 RESID 93 (D): C 175.715 175.715 174.999 0.716 RESID 93 (D): CA 52.755 52.755 53.586 -0.831 RESID 93 (D): CB 40.286 40.286 41.182 -0.896 RESID 93 (D): H 8.421 8.421 7.834 0.587 RESID 94 (G): N 107.775 107.775 107.537 0.238 RESID 94 (G): C 170.498 170.498 173.637 -3.139 RESID 94 (G): CA 44.900 44.900 44.229 0.671 RESID 94 (G): H 7.223 7.223 7.086 0.137 RESID 95 (V): N 116.918 116.918 124.705 -7.787 RESID 95 (V): HA 3.629 3.629 3.562 0.067 RESID 95 (V): C 174.179 174.179 175.139 -0.960 RESID 95 (V): CA 61.713 61.713 61.235 0.478 RESID 95 (V): CB 34.267 34.267 29.416 4.851 RESID 95 (V): H 7.787 7.787 7.781 0.006 RESID 96 (N): N 115.062 115.062 123.672 -8.610 RESID 96 (N): HA 3.972 3.972 4.713 -0.741 RESID 96 (N): C 174.675 174.675 176.106 -1.431 RESID 96 (N): CA 52.336 52.336 52.059 0.277 RESID 96 (N): CB 39.769 39.769 40.430 -0.661 RESID 96 (N): H 6.260 6.260 7.500 -1.240 RESID 97 (W): N 118.322 118.322 120.928 -2.606 RESID 97 (W): HA 3.820 3.820 4.419 -0.599 RESID 97 (W): C 178.521 178.521 178.447 0.074 RESID 97 (W): CA 60.648 60.648 61.564 -0.916 RESID 97 (W): CB 31.880 31.880 29.149 2.731 RESID 97 (W): H 8.209 8.209 8.907 -0.698 RESID 98 (G): N 107.029 107.029 105.545 1.484 RESID 98 (G): C 176.745 176.745 175.501 1.244 RESID 98 (G): CA 47.736 47.736 46.725 1.011 RESID 98 (G): H 8.659 8.659 8.494 0.165 RESID 99 (R): N 120.209 120.209 120.155 0.054 RESID 99 (R): HA 3.772 3.772 3.872 -0.100 RESID 99 (R): C 177.862 177.862 177.994 -0.132 RESID 99 (R): CA 60.009 60.009 57.751 2.258 RESID 99 (R): CB 31.624 31.624 29.444 2.180 RESID 99 (R): H 8.456 8.456 7.887 0.569 RESID 100 (I): N 120.631 120.631 118.004 2.627 RESID 100 (I): HA 3.957 3.957 3.670 0.287 RESID 100 (I): C 177.971 177.971 177.713 0.258 RESID 100 (I): CA 67.558 67.558 64.698 2.861 RESID 100 (I): CB 37.609 37.609 38.099 -0.490 RESID 100 (I): H 7.877 7.877 7.293 0.584 RESID 101 (V): N 122.801 122.801 118.084 4.717 RESID 101 (V): HA 3.428 3.428 3.907 -0.479 RESID 101 (V): C 178.379 178.379 177.358 1.021 RESID 101 (V): CA 68.274 68.274 66.270 2.004 RESID 101 (V): CB 31.354 31.354 31.502 -0.148 RESID 101 (V): H 8.473 8.473 7.180 1.293 RESID 102 (A): N 123.570 123.570 122.685 0.885 RESID 102 (A): HA 2.861 2.861 3.843 -0.982 RESID 102 (A): C 177.551 177.551 179.062 -1.511 RESID 102 (A): CA 55.180 55.180 54.184 0.997 RESID 102 (A): CB 19.385 19.385 17.837 1.548 RESID 102 (A): H 8.161 8.161 7.690 0.471 RESID 103 (F): N 119.592 119.592 118.080 1.512 RESID 103 (F): HA 3.928 3.928 4.162 -0.234 RESID 103 (F): C 176.397 176.397 175.365 1.032 RESID 103 (F): CA 61.015 61.015 60.297 0.718 RESID 103 (F): CB 39.026 39.026 39.294 -0.268 RESID 103 (F): H 8.214 8.214 7.617 0.597 RESID 104 (F): N 119.761 119.761 116.804 2.957 RESID 104 (F): HA 3.392 3.392 4.024 -0.632 RESID 104 (F): C 177.642 177.642 177.379 0.263 RESID 104 (F): CA 63.021 63.021 60.349 2.672 RESID 104 (F): CB 37.279 37.279 39.463 -2.184 RESID 104 (F): H 8.273 8.273 7.263 1.010 RESID 105 (S): N 114.438 114.438 116.825 -2.387 RESID 105 (S): HA 4.451 4.451 4.111 0.340 RESID 105 (S): C 177.361 177.361 176.931 0.430 RESID 105 (S): CA 63.513 63.513 61.951 1.562 RESID 105 (S): CB 63.541 63.541 62.886 0.655 RESID 105 (S): H 8.561 8.561 8.512 0.049 RESID 106 (F): N 123.952 123.952 123.355 0.597 RESID 106 (F): HA 4.243 4.243 4.774 -0.531 RESID 106 (F): C 175.910 175.910 177.842 -1.932 RESID 106 (F): CA 60.766 60.766 61.097 -0.331 RESID 106 (F): CB 39.252 39.252 39.674 -0.422 RESID 106 (F): H 9.080 9.080 8.280 0.800 RESID 107 (G): N 106.596 106.596 106.939 -0.343 RESID 107 (G): C 176.343 176.343 176.027 0.316 RESID 107 (G): CA 48.122 48.122 46.724 1.398 RESID 107 (G): H 8.066 8.066 7.737 0.329 RESID 108 (G): N 107.141 107.141 108.455 -1.314 RESID 108 (G): C 174.278 174.278 175.529 -1.251 RESID 108 (G): CA 47.982 47.982 46.151 1.831 RESID 108 (G): H 8.920 8.920 8.435 0.485 RESID 109 (A): N 124.542 124.542 124.104 0.438 RESID 109 (A): HA 4.177 4.177 4.050 0.127 RESID 109 (A): C 180.616 180.616 178.717 1.899 RESID 109 (A): CA 55.013 55.013 54.488 0.525 RESID 109 (A): CB 18.530 18.530 18.278 0.252 RESID 109 (A): H 8.203 8.203 7.465 0.738 RESID 110 (L): N 118.736 118.736 119.672 -0.936 RESID 110 (L): HA 3.827 3.827 4.231 -0.404 RESID 110 (L): C 179.522 179.522 178.643 0.879 RESID 110 (L): CA 57.497 57.497 57.297 0.201 RESID 110 (L): CB 42.141 42.141 40.602 1.539 RESID 110 (L): H 8.374 8.374 8.016 0.358 RESID 111 (C): N 119.289 119.289 117.539 1.750 RESID 111 (C): HA 3.768 3.768 4.047 -0.279 RESID 111 (C): C 175.619 175.619 176.863 -1.244 RESID 111 (C): CA 64.636 64.636 62.100 2.536 RESID 111 (C): CB 26.766 26.766 27.298 -0.532 RESID 111 (C): H 8.229 8.229 7.436 0.793 RESID 112 (V): N 118.073 118.073 120.151 -2.078 RESID 112 (V): HA 3.404 3.404 3.625 -0.221 RESID 112 (V): C 177.553 177.553 178.181 -0.628 RESID 112 (V): CA 67.345 67.345 66.475 0.870 RESID 112 (V): CB 32.017 32.017 31.529 0.488 RESID 112 (V): H 7.997 7.997 7.516 0.481 RESID 113 (E): N 119.385 119.385 119.231 0.154 RESID 113 (E): HA 4.131 4.131 4.002 0.129 RESID 113 (E): C 178.344 178.344 179.288 -0.944 RESID 113 (E): CA 59.523 59.523 59.232 0.291 RESID 113 (E): CB 29.702 29.702 29.163 0.539 RESID 113 (E): H 8.224 8.224 8.475 -0.251 RESID 114 (S): N 113.849 113.849 115.215 -1.366 RESID 114 (S): HA 3.837 3.837 4.234 -0.397 RESID 114 (S): C 175.558 175.558 175.988 -0.430 RESID 114 (S): CA 63.694 63.694 61.743 1.951 RESID 114 (S): CB 62.035 62.035 63.397 -1.362 RESID 114 (S): H 7.843 7.843 7.492 0.351 RESID 115 (V): N 121.112 121.112 121.795 -0.683 RESID 115 (V): HA 3.165 3.165 3.585 -0.420 RESID 115 (V): C 175.578 175.578 177.347 -1.769 RESID 115 (V): CA 66.823 66.823 64.710 2.113 RESID 115 (V): CB 31.518 31.518 30.957 0.561 RESID 115 (V): H 7.258 7.258 7.675 -0.417 RESID 116 (D): N 122.079 122.079 121.501 0.578 RESID 116 (D): HA 4.394 4.394 4.338 0.056 RESID 116 (D): C 177.940 177.940 176.873 1.067 RESID 116 (D): CA 57.524 57.524 56.690 0.834 RESID 116 (D): CB 41.438 41.438 40.844 0.593 RESID 116 (D): H 8.130 8.130 7.872 0.258 RESID 117 (K): N 115.679 115.679 118.219 -2.540 RESID 117 (K): HA 4.457 4.457 4.369 0.088 RESID 117 (K): C 175.154 175.154 175.583 -0.429 RESID 117 (K): CA 55.119 55.119 54.721 0.398 RESID 117 (K): CB 31.742 31.742 31.517 0.225 RESID 117 (K): H 7.784 7.784 7.341 0.443 RESID 118 (E): N 113.466 113.466 116.149 -2.683 RESID 118 (E): HA 4.017 4.017 3.797 0.220 RESID 118 (E): C 176.099 176.099 175.150 0.949 RESID 118 (E): CA 58.048 58.048 57.980 0.068 RESID 118 (E): CB 26.576 26.576 28.320 -1.744 RESID 118 (E): H 7.853 7.853 7.829 0.024 RESID 119 (M): N 119.276 119.276 118.121 1.155 RESID 119 (M): HA 4.835 4.835 4.633 0.202 RESID 119 (M): C 176.788 176.788 175.687 1.101 RESID 119 (M): CA 53.897 53.897 54.105 -0.208 RESID 119 (M): CB 33.223 33.223 31.850 1.373 RESID 119 (M): H 8.730 8.730 7.928 0.802 RESID 120 (Q): N 119.394 119.394 120.492 -1.098 RESID 120 (Q): HA 3.458 3.458 3.961 -0.503 RESID 120 (Q): C 177.221 177.221 177.579 -0.358 RESID 120 (Q): CA 60.119 60.119 57.617 2.502 RESID 120 (Q): CB 27.740 27.740 27.746 -0.006 RESID 120 (Q): H 8.922 8.922 8.392 0.530 RESID 121 (V): N 118.291 118.291 112.644 5.647 RESID 121 (V): HA 4.065 4.065 3.959 0.106 RESID 121 (V): C 177.440 177.440 175.472 1.968 RESID 121 (V): CA 63.567 63.567 63.698 -0.131 RESID 121 (V): CB 31.508 31.508 31.268 0.240 RESID 121 (V): H 7.959 7.959 7.745 0.214 RESID 122 (L): N 116.050 116.050 118.974 -2.924 RESID 122 (L): HA 3.890 3.890 4.439 -0.549 RESID 122 (L): C 177.909 177.909 178.574 -0.665 RESID 122 (L): CA 55.921 55.921 55.698 0.223 RESID 122 (L): CB 41.909 41.909 41.055 0.854 RESID 122 (L): H 8.003 8.003 7.308 0.695 RESID 123 (V): N 119.994 119.994 121.464 -1.470 RESID 123 (V): HA 3.343 3.343 3.676 -0.333 RESID 123 (V): C 176.881 176.881 178.528 -1.647 RESID 123 (V): CA 68.195 68.195 67.087 1.108 RESID 123 (V): CB 31.126 31.126 30.764 0.362 RESID 123 (V): H 7.433 7.433 7.603 -0.170 RESID 124 (S): N 110.534 110.534 114.000 -3.466 RESID 124 (S): HA 3.924 3.924 4.323 -0.399 RESID 124 (S): C 177.355 177.355 176.549 0.806 RESID 124 (S): CA 61.195 61.195 61.119 0.076 RESID 124 (S): CB 62.466 62.466 62.988 -0.522 RESID 124 (S): H 8.579 8.579 8.009 0.570 RESID 125 (R): N 121.901 121.901 121.370 0.531 RESID 125 (R): HA 3.604 3.604 4.033 -0.429 RESID 125 (R): C 175.053 175.053 178.946 -3.893 RESID 125 (R): CA 58.541 58.541 59.406 -0.865 RESID 125 (R): CB 29.283 29.283 30.295 -1.012 RESID 125 (R): H 6.537 6.537 7.524 -0.987 RESID 126 (I): N 118.185 118.185 119.859 -1.674 RESID 126 (I): HA 2.754 2.754 3.843 -1.089 RESID 126 (I): C 177.944 177.944 177.886 0.058 RESID 126 (I): CA 65.013 65.013 65.025 -0.012 RESID 126 (I): CB 38.037 38.037 37.505 0.532 RESID 126 (I): H 8.138 8.138 8.459 -0.321 RESID 127 (A): N 118.582 118.582 121.319 -2.737 RESID 127 (A): HA 3.847 3.847 4.038 -0.191 RESID 127 (A): C 179.165 179.165 179.150 0.015 RESID 127 (A): CA 55.139 55.139 55.192 -0.053 RESID 127 (A): CB 18.756 18.756 18.099 0.657 RESID 127 (A): H 7.372 7.372 7.805 -0.433 RESID 128 (A): N 120.589 120.589 121.925 -1.336 RESID 128 (A): HA 4.181 4.181 4.081 0.100 RESID 128 (A): C 180.820 180.820 179.488 1.332 RESID 128 (A): CA 55.222 55.222 54.797 0.425 RESID 128 (A): CB 17.855 17.855 18.157 -0.302 RESID 128 (A): H 7.119 7.119 7.842 -0.723 RESID 129 (W): N 121.711 121.711 119.030 2.681 RESID 129 (W): HA 4.743 4.743 4.323 0.420 RESID 129 (W): C 181.445 181.445 179.083 2.362 RESID 129 (W): CA 57.997 57.997 60.978 -2.981 RESID 129 (W): CB 28.592 28.592 29.298 -0.706 RESID 129 (W): H 8.934 8.934 7.939 0.995 RESID 130 (M): N 117.930 117.930 118.509 -0.579 RESID 130 (M): HA 4.382 4.382 4.393 -0.011 RESID 130 (M): C 177.758 177.758 178.798 -1.040 RESID 130 (M): CA 60.286 60.286 59.613 0.673 RESID 130 (M): CB 35.403 35.403 32.343 3.060 RESID 130 (M): H 9.051 9.051 8.599 0.452 RESID 131 (A): N 121.765 121.765 121.738 0.027 RESID 131 (A): HA 4.042 4.042 4.108 -0.066 RESID 131 (A): C 179.025 179.025 179.858 -0.833 RESID 131 (A): CA 56.362 56.362 55.440 0.922 RESID 131 (A): CB 17.704 17.704 18.195 -0.491 RESID 131 (A): H 8.563 8.563 7.944 0.619 RESID 132 (T): N 115.132 115.132 115.739 -0.607 RESID 132 (T): HA 4.081 4.081 3.966 0.115 RESID 132 (T): C 176.164 176.164 176.664 -0.500 RESID 132 (T): CA 67.292 67.292 66.898 0.394 RESID 132 (T): CB 69.246 69.246 68.747 0.499 RESID 132 (T): H 8.756 8.756 7.998 0.758 RESID 133 (Y): N 122.937 122.937 122.616 0.321 RESID 133 (Y): HA 4.181 4.181 4.337 -0.156 RESID 133 (Y): C 179.166 179.166 177.944 1.222 RESID 133 (Y): CA 63.809 63.809 61.714 2.095 RESID 133 (Y): CB 39.222 39.222 38.489 0.733 RESID 133 (Y): H 8.286 8.286 8.458 -0.172 RESID 134 (L): N 119.448 119.448 118.522 0.926 RESID 134 (L): HA 3.861 3.861 4.129 -0.268 RESID 134 (L): C 177.704 177.704 178.024 -0.320 RESID 134 (L): CA 59.294 59.294 56.865 2.429 RESID 134 (L): CB 42.794 42.794 42.065 0.729 RESID 134 (L): H 8.719 8.719 8.196 0.523 RESID 135 (N): N 116.570 116.570 116.800 -0.230 RESID 135 (N): HA 4.351 4.351 4.687 -0.336 RESID 135 (N): C 176.527 176.527 175.810 0.717 RESID 135 (N): CA 56.669 56.669 55.482 1.187 RESID 135 (N): CB 39.248 39.248 38.906 0.342 RESID 135 (N): H 8.496 8.496 8.055 0.441 RESID 136 (D): N 115.542 115.542 117.652 -2.110 RESID 136 (D): HA 4.359 4.359 4.651 -0.292 RESID 136 (D): C 177.386 177.386 176.616 0.770 RESID 136 (D): CA 56.382 56.382 55.123 1.259 RESID 136 (D): CB 40.841 40.841 41.592 -0.751 RESID 136 (D): H 8.573 8.573 7.755 0.818 RESID 137 (H): N 113.432 113.432 117.863 -4.431 RESID 137 (H): HA 4.582 4.582 4.603 -0.021 RESID 137 (H): C 175.878 175.878 176.900 -1.022 RESID 137 (H): CA 56.628 56.628 58.618 -1.990 RESID 137 (H): CB 30.913 30.913 31.681 -0.768 RESID 137 (H): H 7.957 7.957 7.903 0.054 RESID 138 (L): N 117.772 117.772 119.965 -2.193 RESID 138 (L): HA 4.454 4.454 4.171 0.283 RESID 138 (L): C 177.099 177.099 178.218 -1.119 RESID 138 (L): CA 55.938 55.938 57.286 -1.348 RESID 138 (L): CB 43.158 43.158 42.012 1.146 RESID 138 (L): H 7.235 7.235 7.694 -0.459 RESID 139 (E): N 121.781 121.781 120.458 1.323 RESID 139 (E): HA 4.278 4.278 4.035 0.243 RESID 139 (E): CA 60.970 60.970 61.928 -0.958 RESID 139 (E): CB 27.733 27.733 28.236 -0.503 RESID 139 (E): H 8.691 8.691 8.510 0.181 RESID 140 (P): HA 4.213 4.213 4.247 -0.035 RESID 140 (P): C 179.202 179.202 178.258 0.944 RESID 140 (P): CA 66.515 66.515 65.104 1.411 RESID 140 (P): CB 30.826 30.826 31.283 -0.457 RESID 141 (W): N 117.988 117.988 119.833 -1.845 RESID 141 (W): HA 3.845 3.845 4.439 -0.594 RESID 141 (W): C 179.330 179.330 178.004 1.326 RESID 141 (W): CA 62.305 62.305 59.808 2.497 RESID 141 (W): CB 28.901 28.901 29.570 -0.669 RESID 141 (W): H 7.126 7.126 7.250 -0.124 RESID 142 (I): N 122.780 122.780 119.710 3.070 RESID 142 (I): HA 2.866 2.866 3.344 -0.478 RESID 142 (I): C 179.071 179.071 177.751 1.320 RESID 142 (I): CA 66.268 66.268 65.075 1.193 RESID 142 (I): CB 38.412 38.412 37.380 1.032 RESID 142 (I): H 8.451 8.451 8.424 0.027 RESID 143 (Q): N 116.654 116.654 116.902 -0.248 RESID 143 (Q): HA 3.921 3.921 3.900 0.021 RESID 143 (Q): C 179.269 179.269 178.943 0.326 RESID 143 (Q): CA 58.567 58.567 58.145 0.422 RESID 143 (Q): CB 28.166 28.166 27.690 0.476 RESID 143 (Q): H 8.579 8.579 7.661 0.918 RESID 144 (E): N 119.086 119.086 119.178 -0.092 RESID 144 (E): HA 4.118 4.118 4.107 0.011 RESID 144 (E): C 176.687 176.687 177.213 -0.526 RESID 144 (E): CA 57.752 57.752 58.236 -0.485 RESID 144 (E): CB 30.029 30.029 28.828 1.201 RESID 144 (E): H 7.515 7.515 7.769 -0.255 RESID 145 (N): N 117.324 117.324 115.030 2.294 RESID 145 (N): HA 4.480 4.480 4.762 -0.282 RESID 145 (N): C 173.814 173.814 175.284 -1.470 RESID 145 (N): CA 53.672 53.672 53.065 0.607 RESID 145 (N): CB 38.365 38.365 39.340 -0.975 RESID 145 (N): H 7.157 7.157 7.703 -0.546 RESID 146 (G): N 105.257 105.257 106.931 -1.674 RESID 146 (G): C 176.096 176.096 174.018 2.078 RESID 146 (G): CA 45.781 45.781 44.984 0.797 RESID 146 (G): H 7.477 7.477 7.693 -0.216 RESID 147 (G): N 108.817 108.817 107.029 1.788 RESID 147 (G): C 173.415 173.415 174.804 -1.389 RESID 147 (G): CA 44.737 44.737 44.346 0.391 RESID 147 (G): H 8.591 8.591 7.557 1.034 RESID 148 (W): N 118.448 118.448 121.633 -3.185 RESID 148 (W): HA 4.475 4.475 4.457 0.018 RESID 148 (W): C 178.505 178.505 177.519 0.986 RESID 148 (W): CA 60.582 60.582 61.316 -0.735 RESID 148 (W): CB 29.869 29.869 29.507 0.362 RESID 148 (W): H 8.760 8.760 8.667 0.093 RESID 149 (D): N 118.019 118.019 116.511 1.508 RESID 149 (D): HA 4.447 4.447 4.574 -0.127 RESID 149 (D): C 179.704 179.704 177.968 1.736 RESID 149 (D): CA 57.923 57.923 56.736 1.187 RESID 149 (D): CB 40.560 40.560 40.764 -0.204 RESID 149 (D): H 8.884 8.884 8.867 0.017 RESID 150 (T): N 117.895 117.895 114.847 3.048 RESID 150 (T): HA 4.013 4.013 4.317 -0.304 RESID 150 (T): C 174.999 174.999 176.329 -1.330 RESID 150 (T): CA 66.716 66.716 64.482 2.234 RESID 150 (T): CB 68.405 68.405 69.421 -1.016 RESID 150 (T): H 7.629 7.629 7.887 -0.258 RESID 151 (F): N 122.344 122.344 125.253 -2.909 RESID 151 (F): HA 3.122 3.122 4.378 -1.256 RESID 151 (F): C 176.998 176.998 176.211 0.787 RESID 151 (F): CA 62.525 62.525 60.815 1.710 RESID 151 (F): CB 38.307 38.307 39.293 -0.986 RESID 151 (F): H 6.603 6.603 7.606 -1.003 RESID 152 (V): N 118.294 118.294 117.494 0.800 RESID 152 (V): HA 3.101 3.101 3.784 -0.683 RESID 152 (V): C 178.490 178.490 176.154 2.336 RESID 152 (V): CA 67.028 67.028 63.912 3.116 RESID 152 (V): CB 31.872 31.872 31.202 0.670 RESID 152 (V): H 8.111 8.111 8.020 0.091 RESID 153 (E): N 121.030 121.030 119.556 1.474 RESID 153 (E): HA 3.919 3.919 4.256 -0.337 RESID 153 (E): C 178.373 178.373 177.149 1.224 RESID 153 (E): CA 59.578 59.578 57.824 1.754 RESID 153 (E): CB 29.661 29.661 29.839 -0.178 RESID 153 (E): H 7.620 7.620 7.633 -0.013 RESID 154 (L): N 116.604 116.604 118.533 -1.929 RESID 154 (L): HA 4.047 4.047 4.193 -0.146 RESID 154 (L): C 178.629 178.629 178.002 0.627 RESID 154 (L): CA 56.711 56.711 56.201 0.510 RESID 154 (L): CB 44.812 44.812 43.248 1.564 RESID 154 (L): H 7.638 7.638 7.186 0.452 RESID 155 (Y): N 114.594 114.594 117.883 -3.289 RESID 155 (Y): HA 4.191 4.191 4.530 -0.339 RESID 155 (Y): C 176.318 176.318 175.405 0.913 RESID 155 (Y): CA 59.639 59.639 57.006 2.633 RESID 155 (Y): CB 39.265 39.265 38.325 0.940 RESID 155 (Y): H 8.410 8.410 7.876 0.534 RESID 156 (G): N 109.181 109.181 106.962 2.219 RESID 156 (G): C 173.651 173.651 173.967 -0.316 RESID 156 (G): CA 45.568 45.568 45.027 0.541 RESID 156 (G): H 8.291 8.291 7.382 0.909 RESID 157 (N): N 118.723 118.723 119.977 -1.254 RESID 157 (N): HA 4.643 4.643 4.443 0.200 RESID 157 (N): C 175.375 175.375 175.807 -0.432 RESID 157 (N): CA 53.565 53.565 54.071 -0.506 RESID 157 (N): CB 38.873 38.873 39.048 -0.175 RESID 157 (N): H 8.696 8.696 8.631 0.065 RESID 158 (N): N 119.472 119.472 126.337 -6.865 RESID 158 (N): HA 4.646 4.646 4.474 0.172 RESID 158 (N): C 178.083 178.083 176.781 1.302 RESID 158 (N): CA 53.748 53.748 56.723 -2.975 RESID 158 (N): CB 39.095 39.095 38.292 0.803 RESID 158 (N): H 8.624 8.624 8.664 -0.040 RESID 159 (A): N 123.431 123.431 121.341 2.090 RESID 159 (A): HA 4.169 4.169 4.199 -0.030 RESID 159 (A): C 175.014 175.014 177.798 -2.784 RESID 159 (A): CA 53.813 53.813 54.502 -0.688 RESID 159 (A): CB 19.155 19.155 18.472 0.683 RESID 159 (A): H 8.122 8.122 7.619 0.503 RESID 160 (A): N 121.756 121.756 119.054 2.702 RESID 160 (A): HA 4.244 4.244 4.470 -0.226 RESID 160 (A): C 177.689 177.689 179.134 -1.445 RESID 160 (A): CA 53.292 53.292 53.129 0.163 RESID 160 (A): CB 18.921 18.921 19.669 -0.748 RESID 160 (A): H 8.267 8.267 7.883 0.384 RESID 161 (A): N 122.470 122.470 122.765 -0.295 RESID 161 (A): HA 4.182 4.182 3.905 0.277 RESID 161 (A): C 178.467 178.467 179.551 -1.084 RESID 161 (A): CA 53.662 53.662 55.431 -1.769 RESID 161 (A): CB 19.216 19.216 18.491 0.725 RESID 161 (A): H 8.016 8.016 8.354 -0.338 RESID 162 (E): N 118.796 118.796 117.754 1.042 RESID 162 (E): HA 4.175 4.175 4.006 0.169 RESID 162 (E): C 177.015 177.015 179.011 -1.996 RESID 162 (E): CA 57.700 57.700 59.246 -1.546 RESID 162 (E): CB 29.955 29.955 29.373 0.582 RESID 162 (E): H 8.317 8.317 8.452 -0.135 RESID 163 (S): N 115.527 115.527 115.522 0.005 RESID 163 (S): HA 4.379 4.379 4.205 0.174 RESID 163 (S): C 174.861 174.861 176.810 -1.949 RESID 163 (S): CA 59.413 59.413 61.178 -1.765 RESID 163 (S): CB 63.569 63.569 62.914 0.655 RESID 163 (S): H 8.153 8.153 7.928 0.225 RESID 164 (R): N 122.191 122.191 120.035 2.156 RESID 164 (R): HA 4.324 4.324 4.219 0.105 RESID 164 (R): CA 56.755 56.755 57.840 -1.085 RESID 164 (R): CB 30.636 30.636 30.056 0.580 RESID 164 (R): H 8.052 8.052 7.957 0.095 RESID 165 (K): N 121.375 121.375 119.862 1.513 RESID 165 (K): HA 4.254 4.254 4.322 -0.068 RESID 165 (K): CA 57.334 57.334 58.310 -0.976 RESID 165 (K): CB 32.996 32.996 32.260 0.736 RESID 165 (K): H 8.153 8.153 7.732 0.421 RESID 166 (G): N 109.574 109.574 108.160 1.414 RESID 166 (G): C 176.210 176.210 175.443 0.767 RESID 166 (G): CA 45.768 45.768 46.541 -0.773 RESID 166 (G): H 8.467 8.467 8.132 0.335 RESID 167 (Q): N 119.816 119.816 119.120 0.696 RESID 167 (Q): HA 4.315 4.315 4.047 0.268 RESID 167 (Q): CA 56.242 56.242 58.057 -1.815 RESID 167 (Q): CB 29.532 29.532 28.452 1.080 RESID 167 (Q): H 8.156 8.156 7.566 0.590 RESID 168 (E): N 121.814 121.814 117.971 3.843 RESID 168 (E): HA 4.221 4.221 4.430 -0.209 RESID 168 (E): CA 57.379 57.379 56.102 1.276 RESID 168 (E): CB 30.090 30.090 28.959 1.131 RESID 168 (E): H 8.551 8.551 7.616 0.935 RESID 169 (R): N 121.365 121.365 118.578 2.787 RESID 169 (R): HA 4.424 4.424 4.245 0.179 RESID 169 (R): CA 56.261 56.261 56.835 -0.574 RESID 169 (R): CB 30.948 30.948 31.620 -0.672 RESID 169 (R): H 8.300 8.300 7.447 0.853 RESID 170 (L): N 123.133 123.133 121.274 1.859 RESID 170 (L): HA 4.305 4.305 3.989 0.316 RESID 170 (L): CA 55.390 55.390 57.277 -1.887 RESID 170 (L): CB 42.448 42.448 41.073 1.375 RESID 170 (L): H 8.194 8.194 8.249 -0.055 N HA C CA CB H RESID 4 (S): 2.418 0.197 0.390 -1.193 0.859 0.200 RESID 5 (N): 3.869 -0.150 -0.422 1.719 0.944 0.857 RESID 6 (R): -0.731 -0.156 -0.488 0.757 ----- 0.538 RESID 7 (E): -1.700 -0.110 0.302 0.388 0.493 0.295 RESID 8 (L): 0.327 0.041 -0.790 0.176 0.880 0.441 RESID 9 (V): -1.043 -0.303 1.783 1.004 0.598 0.231 RESID 10 (V): -2.684 -0.461 1.515 -0.310 0.556 0.153 RESID 11 (D): 2.422 0.004 -1.374 1.712 2.756 0.203 RESID 12 (F): 0.265 -0.266 0.663 1.942 0.722 0.689 RESID 13 (L): -3.095 -0.021 0.278 -0.026 0.195 0.574 RESID 14 (S): -0.068 -0.036 0.591 1.893 -0.436 0.159 RESID 15 (Y): 2.679 0.119 1.177 -0.423 -0.083 0.620 RESID 16 (K): 2.649 -0.351 2.997 1.050 -2.160 0.383 RESID 17 (L): -0.030 -0.431 -0.392 3.099 -1.573 1.377 RESID 18 (S): 3.009 0.474 2.834 0.007 -0.426 0.920 RESID 19 (Q): 4.384 -0.103 0.645 0.635 0.590 -0.177 RESID 20 (K): -0.425 -0.063 -1.562 -1.800 -0.663 -0.085 RESID 21 (G): -0.800 ----- -0.227 0.325 ----- -0.150 RESID 22 (Y): -0.009 0.275 0.627 -1.907 -0.062 -0.186 RESID 23 (S): 0.130 0.126 0.011 0.656 -0.165 0.078 RESID 24 (W): -1.996 -0.289 -0.704 -0.158 1.032 -0.216 RESID 25 (S): -4.377 0.764 -1.241 -0.195 0.249 0.050 RESID 26 (Q): 0.145 0.034 -0.143 -0.519 0.381 -0.293 RESID 27 (F): 1.546 -0.112 0.630 0.211 1.070 -0.190 RESID 28 (S): -1.274 -0.352 0.022 0.375 -0.412 -0.216 RESID 29 (D): 4.261 -0.195 -0.993 -0.388 -0.647 -0.149 RESID 30 (V): -1.464 0.296 -0.914 -3.853 2.656 0.265 RESID 31 (E): 6.691 -0.317 -1.306 -1.026 0.892 0.114 RESID 32 (E): 3.523 0.129 -0.784 -1.860 0.811 0.352 RESID 33 (N): 4.535 -0.043 -0.593 -1.053 -0.836 0.776 RESID 34 (R): 1.162 -0.249 1.809 1.004 -0.960 0.734 RESID 35 (T): 2.617 -0.347 0.312 1.660 0.502 -0.096 RESID 36 (E): -3.345 0.057 -0.879 -0.635 0.899 -0.625 RESID 37 (A): 2.352 0.067 ----- 0.006 0.261 0.241 RESID 38 (P): ----- 0.055 0.533 0.694 -0.258 ----- RESID 39 (E): 5.334 0.196 1.075 -0.515 0.600 0.116 RESID 40 (G): 4.426 ----- 0.552 1.049 ----- 0.666 RESID 41 (T): -1.893 0.267 0.458 -2.808 0.852 -0.111 RESID 42 (E): 6.641 -0.176 -0.162 0.846 -0.447 0.241 RESID 43 (S): -0.981 0.292 -0.178 -2.827 0.870 -0.190 RESID 44 (E): 0.357 0.010 0.480 -0.321 0.292 -0.433 RESID 45 (A): 0.897 -0.197 1.118 0.774 -0.312 0.784 RESID 46 (V): 2.601 -0.457 -0.609 0.523 -0.241 0.175 RESID 47 (K): -0.718 -0.291 0.404 0.735 0.689 -1.108 RESID 48 (Q): -2.939 -0.358 -0.744 0.655 -0.102 0.386 RESID 49 (A): -1.816 0.007 0.195 0.560 0.099 0.122 RESID 50 (L): -0.187 -0.282 0.739 0.974 0.509 0.570 RESID 51 (R): -0.451 -0.128 0.153 1.077 1.087 0.188 RESID 52 (E): -2.845 0.029 1.160 0.128 0.380 0.367 RESID 53 (A): 2.554 0.086 1.534 0.457 0.393 0.712 RESID 54 (G): 1.005 ----- 0.352 0.347 ----- 0.956 RESID 55 (D): 1.170 -0.083 0.718 0.426 -1.389 0.506 RESID 56 (E): 3.978 -0.088 0.815 1.369 -0.408 0.399 RESID 57 (F): 2.549 -0.636 0.379 2.795 -0.337 0.827 RESID 58 (E): -1.936 -0.025 -1.127 0.039 0.243 0.202 RESID 59 (L): 2.928 0.041 0.966 0.167 1.032 0.492 RESID 60 (R): -2.078 -0.294 ----- -0.081 0.009 -0.388 RESID 64 (A): 0.641 -0.033 ----- 0.338 0.295 0.253 RESID 65 (F): -4.645 ----- -0.354 ----- 0.271 -0.215 RESID 66 (S): 2.641 0.694 0.786 -0.475 0.409 0.304 RESID 67 (D): 4.613 0.099 -0.056 0.224 -0.411 1.194 RESID 68 (L): 1.923 -0.319 1.806 1.972 1.351 1.003 RESID 69 (T): 0.339 -0.253 1.646 0.841 -0.146 1.508 RESID 70 (S): 1.340 0.168 2.812 0.442 -0.048 0.174 RESID 71 (Q): 0.222 -0.032 -0.828 0.468 ----- -0.079 RESID 72 (L): -1.878 -0.090 ----- -0.133 -0.530 0.044 RESID 73 (H): 3.843 0.099 0.204 0.040 -0.149 0.203 RESID 74 (I): -0.632 -0.019 -0.673 0.775 2.775 0.739 RESID 75 (T): -8.057 0.132 ----- 0.129 -0.664 -0.499 RESID 76 (P): ----- 0.100 ----- 3.417 -0.770 ----- RESID 77 (G): ----- ----- -1.053 -0.633 ----- ----- RESID 78 (T): -9.213 0.920 -0.165 -2.861 1.470 -0.549 RESID 79 (A): 0.633 0.019 -0.882 2.043 2.482 0.046 RESID 80 (Y): -0.756 -1.270 -0.910 0.632 -0.914 0.678 RESID 81 (Q): 0.017 0.174 1.144 1.140 -0.324 0.246 RESID 82 (S): -0.815 0.040 -1.429 1.354 -0.128 0.369 RESID 83 (F): -0.014 -0.453 -0.771 4.168 0.511 0.387 RESID 84 (E): -2.440 -0.160 -0.553 -0.639 1.191 0.734 RESID 85 (Q): 0.394 -0.124 0.731 0.820 0.200 -0.015 RESID 86 (V): -0.563 -0.493 0.156 1.476 0.338 0.493 RESID 87 (V): -0.861 -0.214 0.055 1.887 -0.365 0.367 RESID 88 (N): 0.322 -0.418 1.830 -1.012 -1.496 0.315 RESID 89 (E): 0.732 -0.080 -0.036 0.922 1.215 -0.329 RESID 90 (L): 4.052 -0.588 0.508 3.085 0.928 0.805 RESID 91 (F): -7.237 0.644 1.323 -1.525 -1.921 -0.334 RESID 92 (R): 0.600 0.365 1.570 2.596 0.851 0.217 RESID 93 (D): -4.746 0.295 0.716 -0.831 -0.896 0.587 RESID 94 (G): 0.238 ----- -3.139 0.671 ----- 0.137 RESID 95 (V): -7.787 0.067 -0.960 0.478 4.851 0.006 RESID 96 (N): -8.610 -0.741 -1.431 0.277 -0.661 -1.240 RESID 97 (W): -2.606 -0.599 0.074 -0.916 2.731 -0.698 RESID 98 (G): 1.484 ----- 1.244 1.011 ----- 0.165 RESID 99 (R): 0.054 -0.100 -0.132 2.258 2.180 0.569 RESID 100 (I): 2.627 0.287 0.258 2.861 -0.490 0.584 RESID 101 (V): 4.717 -0.479 1.021 2.004 -0.148 1.293 RESID 102 (A): 0.885 -0.982 -1.511 0.997 1.548 0.471 RESID 103 (F): 1.512 -0.234 1.032 0.718 -0.268 0.597 RESID 104 (F): 2.957 -0.632 0.263 2.672 -2.184 1.010 RESID 105 (S): -2.387 0.340 0.430 1.562 0.655 0.049 RESID 106 (F): 0.597 -0.531 -1.932 -0.331 -0.422 0.800 RESID 107 (G): -0.343 ----- 0.316 1.398 ----- 0.329 RESID 108 (G): -1.314 ----- -1.251 1.831 ----- 0.485 RESID 109 (A): 0.438 0.127 1.899 0.525 0.252 0.738 RESID 110 (L): -0.936 -0.404 0.879 0.201 1.539 0.358 RESID 111 (C): 1.750 -0.279 -1.244 2.536 -0.532 0.793 RESID 112 (V): -2.078 -0.221 -0.628 0.870 0.488 0.481 RESID 113 (E): 0.154 0.129 -0.944 0.291 0.539 -0.251 RESID 114 (S): -1.366 -0.397 -0.430 1.951 -1.362 0.351 RESID 115 (V): -0.683 -0.420 -1.769 2.113 0.561 -0.417 RESID 116 (D): 0.578 0.056 1.067 0.834 0.593 0.258 RESID 117 (K): -2.540 0.088 -0.429 0.398 0.225 0.443 RESID 118 (E): -2.683 0.220 0.949 0.068 -1.744 0.024 RESID 119 (M): 1.155 0.202 1.101 -0.208 1.373 0.802 RESID 120 (Q): -1.098 -0.503 -0.358 2.502 -0.006 0.530 RESID 121 (V): 5.647 0.106 1.968 -0.131 0.240 0.214 RESID 122 (L): -2.924 -0.549 -0.665 0.223 0.854 0.695 RESID 123 (V): -1.470 -0.333 -1.647 1.108 0.362 -0.170 RESID 124 (S): -3.466 -0.399 0.806 0.076 -0.522 0.570 RESID 125 (R): 0.531 -0.429 -3.893 -0.865 -1.012 -0.987 RESID 126 (I): -1.674 -1.089 0.058 -0.012 0.532 -0.321 RESID 127 (A): -2.737 -0.191 0.015 -0.053 0.657 -0.433 RESID 128 (A): -1.336 0.100 1.332 0.425 -0.302 -0.723 RESID 129 (W): 2.681 0.420 2.362 -2.981 -0.706 0.995 RESID 130 (M): -0.579 -0.011 -1.040 0.673 3.060 0.452 RESID 131 (A): 0.027 -0.066 -0.833 0.922 -0.491 0.619 RESID 132 (T): -0.607 0.115 -0.500 0.394 0.499 0.758 RESID 133 (Y): 0.321 -0.156 1.222 2.095 0.733 -0.172 RESID 134 (L): 0.926 -0.268 -0.320 2.429 0.729 0.523 RESID 135 (N): -0.230 -0.336 0.717 1.187 0.342 0.441 RESID 136 (D): -2.110 -0.292 0.770 1.259 -0.751 0.818 RESID 137 (H): -4.431 -0.021 -1.022 -1.990 -0.768 0.054 RESID 138 (L): -2.193 0.283 -1.119 -1.348 1.146 -0.459 RESID 139 (E): 1.323 0.243 ----- -0.958 -0.503 0.181 RESID 140 (P): ----- -0.035 0.944 1.411 -0.457 ----- RESID 141 (W): -1.845 -0.594 1.326 2.497 -0.669 -0.124 RESID 142 (I): 3.070 -0.478 1.320 1.193 1.032 0.027 RESID 143 (Q): -0.248 0.021 0.326 0.422 0.476 0.918 RESID 144 (E): -0.092 0.011 -0.526 -0.485 1.201 -0.255 RESID 145 (N): 2.294 -0.282 -1.470 0.607 -0.975 -0.546 RESID 146 (G): -1.674 ----- 2.078 0.797 ----- -0.216 RESID 147 (G): 1.788 ----- -1.389 0.391 ----- 1.034 RESID 148 (W): -3.185 0.018 0.986 -0.735 0.362 0.093 RESID 149 (D): 1.508 -0.127 1.736 1.187 -0.204 0.017 RESID 150 (T): 3.048 -0.304 -1.330 2.234 -1.016 -0.258 RESID 151 (F): -2.909 -1.256 0.787 1.710 -0.986 -1.003 RESID 152 (V): 0.800 -0.683 2.336 3.116 0.670 0.091 RESID 153 (E): 1.474 -0.337 1.224 1.754 -0.178 -0.013 RESID 154 (L): -1.929 -0.146 0.627 0.510 1.564 0.452 RESID 155 (Y): -3.289 -0.339 0.913 2.633 0.940 0.534 RESID 156 (G): 2.219 ----- -0.316 0.541 ----- 0.909 RESID 157 (N): -1.254 0.200 -0.432 -0.506 -0.175 0.065 RESID 158 (N): -6.865 0.172 1.302 -2.975 0.803 -0.040 RESID 159 (A): 2.090 -0.030 -2.784 -0.688 0.683 0.503 RESID 160 (A): 2.702 -0.226 -1.445 0.163 -0.748 0.384 RESID 161 (A): -0.295 0.277 -1.084 -1.769 0.725 -0.338 RESID 162 (E): 1.042 0.169 -1.996 -1.546 0.582 -0.135 RESID 163 (S): 0.005 0.174 -1.949 -1.765 0.655 0.225 RESID 164 (R): 2.156 0.105 ----- -1.085 0.580 0.095 RESID 165 (K): 1.513 -0.068 ----- -0.976 0.736 0.421 RESID 166 (G): 1.414 ----- 0.767 -0.773 ----- 0.335 RESID 167 (Q): 0.696 0.268 ----- -1.815 1.080 0.590 RESID 168 (E): 3.843 -0.209 ----- 1.276 1.131 0.935 RESID 169 (R): 2.787 0.179 ----- -0.574 -0.672 0.853 RESID 170 (L): 1.859 0.316 ----- -1.887 1.375 -0.055 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 160 Average Difference: -0.063 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 176 Average Difference: 0.050 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.186 ppm Count: 152 Average Difference: -0.087 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 164 Average Difference: -0.407 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.049 ppm Count: 151 Average Difference: -0.272 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 160 Average Difference: -0.245 +/- 0.485 ppm