For BMRB entry 17738: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.630 -0.129 RESID 1 (P): C 171.754 171.754 175.373 -3.619 RESID 1 (P): CA 62.489 62.489 62.929 -0.440 RESID 1 (P): CB 32.607 32.607 31.951 0.656 RESID 2 (I): N 121.989 121.989 123.306 -1.317 RESID 2 (I): HA 4.387 4.387 4.356 0.031 RESID 2 (I): C 174.929 174.929 174.903 0.026 RESID 2 (I): CA 59.560 59.560 59.247 0.313 RESID 2 (I): CB 38.315 38.315 41.355 -3.040 RESID 2 (I): H 8.832 8.832 8.207 0.625 RESID 3 (V): N 123.864 123.864 123.896 -0.032 RESID 3 (V): HA 4.064 4.064 4.545 -0.481 RESID 3 (V): C 173.385 173.385 174.624 -1.239 RESID 3 (V): CA 61.317 61.317 59.439 1.878 RESID 3 (V): CB 32.457 32.457 33.951 -1.494 RESID 3 (V): H 8.918 8.918 8.854 0.064 RESID 4 (Q): N 121.989 121.989 123.110 -1.121 RESID 4 (Q): HA 4.505 4.505 4.456 0.049 RESID 4 (Q): C 176.740 176.740 174.864 1.876 RESID 4 (Q): CA 55.302 55.302 54.517 0.785 RESID 4 (Q): CB 30.993 30.993 30.106 0.887 RESID 4 (Q): H 8.308 8.308 8.571 -0.263 RESID 5 (N): N 124.877 124.877 124.196 0.681 RESID 5 (N): HA 4.695 4.695 4.594 0.101 RESID 5 (N): C 174.036 174.036 177.365 -3.329 RESID 5 (N): CA 54.288 54.288 54.508 -0.220 RESID 5 (N): CB 38.901 38.901 39.370 -0.469 RESID 5 (N): H 8.909 8.909 8.450 0.459 RESID 6 (L): N 119.252 119.252 122.093 -2.841 RESID 6 (L): HA 4.089 4.089 4.043 0.046 RESID 6 (L): C 178.005 178.005 177.806 0.199 RESID 6 (L): CA 56.045 56.045 57.281 -1.236 RESID 6 (L): CB 42.122 42.122 41.596 0.526 RESID 6 (L): H 8.160 8.160 8.654 -0.494 RESID 7 (Q): N 115.736 115.736 116.384 -0.648 RESID 7 (Q): HA 4.318 4.318 4.220 0.098 RESID 7 (Q): C 176.045 176.045 176.685 -0.640 RESID 7 (Q): CA 54.874 54.874 55.933 -1.059 RESID 7 (Q): CB 29.659 29.659 28.858 0.801 RESID 7 (Q): H 7.486 7.486 7.903 -0.417 RESID 8 (G): N 108.002 108.002 107.283 0.719 RESID 8 (G): C 174.160 174.160 173.504 0.656 RESID 8 (G): CA 44.916 44.916 44.547 0.369 RESID 8 (G): H 8.025 8.025 7.924 0.101 RESID 9 (Q): N 119.955 119.955 120.461 -0.506 RESID 9 (Q): HA 4.218 4.218 4.500 -0.282 RESID 9 (Q): C 175.847 175.847 175.235 0.612 RESID 9 (Q): CA 55.269 55.269 54.085 1.184 RESID 9 (Q): CB 28.514 28.514 29.454 -0.940 RESID 9 (Q): H 8.130 8.130 7.837 0.293 RESID 10 (M): N 121.713 121.713 124.730 -3.017 RESID 10 (M): HA 4.586 4.586 4.413 0.173 RESID 10 (M): C 174.086 174.086 176.133 -2.047 RESID 10 (M): CA 54.957 54.957 55.565 -0.608 RESID 10 (M): CB 31.443 31.443 31.988 -0.545 RESID 10 (M): H 8.321 8.321 8.716 -0.395 RESID 11 (V): N 120.225 120.225 119.437 0.788 RESID 11 (V): HA 3.999 3.999 4.643 -0.644 RESID 11 (V): C 174.259 174.259 174.104 0.155 RESID 11 (V): CA 62.489 62.489 60.102 2.387 RESID 11 (V): CB 32.158 32.158 35.427 -3.269 RESID 11 (V): H 8.824 8.824 8.808 0.016 RESID 12 (H): N 121.364 121.364 123.417 -2.053 RESID 12 (H): HA 4.584 4.584 4.646 -0.062 RESID 12 (H): C 174.259 174.259 174.126 0.133 RESID 12 (H): CA 54.716 54.716 55.399 -0.683 RESID 12 (H): CB 29.235 29.235 30.841 -1.606 RESID 12 (H): H 8.695 8.695 8.636 0.059 RESID 13 (Q): N 125.114 125.114 119.931 5.183 RESID 13 (Q): HA 4.252 4.252 4.295 -0.043 RESID 13 (Q): C 173.589 173.589 175.202 -1.613 RESID 13 (Q): CA 54.288 54.288 54.781 -0.492 RESID 13 (Q): CB 31.221 31.221 30.576 0.645 RESID 13 (Q): H 7.904 7.904 8.020 -0.116 RESID 14 (A): N 126.283 126.283 128.143 -1.860 RESID 14 (A): HA 4.368 4.368 4.200 0.168 RESID 14 (A): C 177.484 177.484 177.391 0.093 RESID 14 (A): CA 53.116 53.116 52.743 0.373 RESID 14 (A): CB 17.813 17.813 19.541 -1.728 RESID 14 (A): H 8.227 8.227 8.338 -0.111 RESID 15 (I): N 122.416 122.416 122.720 -0.304 RESID 15 (I): HA 4.136 4.136 4.176 -0.040 RESID 15 (I): C 174.433 174.433 176.008 -1.575 RESID 15 (I): CA 60.146 60.146 61.928 -1.782 RESID 15 (I): CB 38.461 38.461 39.130 -0.669 RESID 15 (I): H 7.957 7.957 8.578 -0.621 RESID 16 (S): N 124.174 124.174 121.764 2.410 RESID 16 (S): HA 4.700 4.700 4.953 -0.253 RESID 16 (S): CA 55.888 55.888 55.005 0.883 RESID 16 (S): CB 63.732 63.732 64.467 -0.735 RESID 16 (S): H 8.279 8.279 8.217 0.062 RESID 17 (P): HA 4.195 4.195 4.524 -0.329 RESID 17 (P): C 178.303 178.303 177.661 0.642 RESID 17 (P): CA 64.841 64.841 64.685 0.156 RESID 17 (P): CB 31.427 31.427 32.205 -0.778 RESID 18 (R): N 116.439 116.439 118.907 -2.468 RESID 18 (R): HA 4.060 4.060 4.131 -0.071 RESID 18 (R): C 179.369 179.369 178.792 0.577 RESID 18 (R): CA 58.393 58.393 59.852 -1.459 RESID 18 (R): CB 28.357 28.357 29.389 -1.032 RESID 18 (R): H 7.790 7.790 8.668 -0.878 RESID 19 (T): N 120.307 120.307 116.855 3.452 RESID 19 (T): HA 3.903 3.903 4.136 -0.233 RESID 19 (T): C 176.715 176.715 176.791 -0.076 RESID 19 (T): CA 64.246 64.246 66.594 -2.348 RESID 19 (T): CB 68.944 68.944 68.572 0.372 RESID 19 (T): H 7.685 7.685 7.665 0.020 RESID 20 (L): N 120.658 120.658 121.699 -1.041 RESID 20 (L): HA 3.986 3.986 3.831 0.155 RESID 20 (L): C 178.476 178.476 178.882 -0.406 RESID 20 (L): CA 58.388 58.388 58.178 0.210 RESID 20 (L): CB 40.658 40.658 41.310 -0.652 RESID 20 (L): H 8.049 8.049 7.529 0.519 RESID 21 (N): N 116.088 116.088 117.529 -1.441 RESID 21 (N): HA 4.221 4.221 4.366 -0.145 RESID 21 (N): C 175.673 175.673 177.772 -2.099 RESID 21 (N): CA 55.595 55.595 56.331 -0.736 RESID 21 (N): CB 40.230 40.230 37.632 2.598 RESID 21 (N): H 8.511 8.511 8.455 0.056 RESID 22 (A): N 121.676 121.676 122.905 -1.229 RESID 22 (A): HA 4.134 4.134 4.025 0.109 RESID 22 (A): C 179.741 179.741 179.319 0.422 RESID 22 (A): CA 55.459 55.459 55.063 0.396 RESID 22 (A): CB 17.944 17.944 18.221 -0.277 RESID 22 (A): H 7.699 7.699 8.056 -0.357 RESID 23 (W): N 120.427 120.427 120.215 0.212 RESID 23 (W): HA 4.656 4.656 4.160 0.496 RESID 23 (W): C 175.748 175.748 178.344 -2.596 RESID 23 (W): CA 57.803 57.803 61.264 -3.461 RESID 23 (W): CB 29.821 29.821 29.462 0.359 RESID 23 (W): H 8.047 8.047 8.189 -0.142 RESID 24 (V): N 118.864 118.864 118.289 0.575 RESID 24 (V): HA 3.069 3.069 3.820 -0.751 RESID 24 (V): C 178.055 178.055 178.257 -0.202 RESID 24 (V): CA 66.708 66.708 65.684 1.024 RESID 24 (V): CB 32.615 32.615 31.186 1.429 RESID 24 (V): H 8.458 8.458 8.070 0.388 RESID 25 (K): N 115.739 115.739 121.371 -5.632 RESID 25 (K): HA 3.967 3.967 4.032 -0.065 RESID 25 (K): C 178.575 178.575 179.029 -0.454 RESID 25 (K): CA 59.110 59.110 59.635 -0.525 RESID 25 (K): CB 30.272 30.272 32.103 -1.831 RESID 25 (K): H 7.628 7.628 8.149 -0.521 RESID 26 (V): N 118.900 118.900 120.233 -1.333 RESID 26 (V): HA 3.820 3.820 3.578 0.242 RESID 26 (V): C 177.236 177.236 177.760 -0.524 RESID 26 (V): CA 64.832 64.832 66.454 -1.622 RESID 26 (V): CB 30.841 30.841 31.862 -1.021 RESID 26 (V): H 7.537 7.537 7.703 -0.166 RESID 27 (V): N 119.604 119.604 118.788 0.816 RESID 27 (V): HA 2.972 2.972 3.368 -0.396 RESID 27 (V): C 179.196 179.196 177.285 1.911 RESID 27 (V): CA 65.553 65.553 66.047 -0.494 RESID 27 (V): CB 30.254 30.254 31.481 -1.227 RESID 27 (V): H 7.298 7.298 7.213 0.085 RESID 28 (E): N 119.829 119.829 117.260 2.569 RESID 28 (E): HA 4.024 4.024 4.117 -0.093 RESID 28 (E): C 178.030 178.030 177.867 0.163 RESID 28 (E): CA 58.974 58.974 58.349 0.625 RESID 28 (E): CB 29.235 29.235 29.180 0.055 RESID 28 (E): H 8.147 8.147 7.932 0.215 RESID 29 (E): N 116.088 116.088 119.009 -2.921 RESID 29 (E): HA 4.135 4.135 4.071 0.064 RESID 29 (E): C 178.427 178.427 177.249 1.178 RESID 29 (E): CA 57.645 57.645 58.357 -0.712 RESID 29 (E): CB 31.579 31.579 30.022 1.557 RESID 29 (E): H 7.864 7.864 7.494 0.370 RESID 30 (K): N 115.033 115.033 116.614 -1.581 RESID 30 (K): HA 4.168 4.168 4.414 -0.246 RESID 30 (K): C 176.566 176.566 176.133 0.433 RESID 30 (K): CA 56.048 56.048 56.181 -0.133 RESID 30 (K): CB 31.871 31.871 34.438 -2.567 RESID 30 (K): H 8.473 8.473 7.882 0.591 RESID 31 (A): N 122.614 122.614 120.561 2.053 RESID 31 (A): HA 3.836 3.836 4.269 -0.433 RESID 31 (A): C 174.036 174.036 175.106 -1.070 RESID 31 (A): CA 50.773 50.773 52.241 -1.468 RESID 31 (A): CB 17.970 17.970 19.854 -1.884 RESID 31 (A): H 7.738 7.738 7.980 -0.242 RESID 32 (F): N 113.865 113.865 116.981 -3.116 RESID 32 (F): HA 4.503 4.503 4.640 -0.137 RESID 32 (F): C 174.507 174.507 173.696 0.811 RESID 32 (F): CA 57.352 57.352 57.918 -0.566 RESID 32 (F): CB 37.875 37.875 43.082 -5.207 RESID 32 (F): H 7.142 7.142 7.899 -0.757 RESID 33 (S): N 114.177 114.177 114.389 -0.212 RESID 33 (S): HA 4.717 4.717 4.785 -0.068 RESID 33 (S): CA 56.181 56.181 56.769 -0.588 RESID 33 (S): CB 63.210 63.210 64.542 -1.332 RESID 33 (S): H 7.142 7.142 8.470 -1.328 RESID 34 (P): HA 4.268 4.268 4.511 -0.243 RESID 34 (P): C 176.765 176.765 176.533 0.232 RESID 34 (P): CA 65.427 65.427 64.158 1.269 RESID 34 (P): CB 31.427 31.427 31.813 -0.386 RESID 35 (E): N 116.435 116.435 116.990 -0.555 RESID 35 (E): HA 4.147 4.147 4.384 -0.237 RESID 35 (E): C 179.543 179.543 178.167 1.376 RESID 35 (E): CA 59.110 59.110 57.723 1.387 RESID 35 (E): CB 29.821 29.821 29.730 0.091 RESID 35 (E): H 8.257 8.257 8.767 -0.510 RESID 36 (V): N 117.143 117.143 120.920 -3.777 RESID 36 (V): HA 3.856 3.856 3.742 0.114 RESID 36 (V): C 178.699 178.699 177.832 0.867 RESID 36 (V): CA 65.846 65.846 65.914 -0.068 RESID 36 (V): CB 31.286 31.286 31.801 -0.515 RESID 36 (V): H 8.243 8.243 7.541 0.702 RESID 37 (I): N 118.552 118.552 121.169 -2.617 RESID 37 (I): HA 3.965 3.965 4.028 -0.063 RESID 37 (I): CA 66.003 66.003 65.773 0.230 RESID 37 (I): CB 41.537 41.537 34.764 6.773 RESID 37 (I): H 7.538 7.538 7.581 -0.043 RESID 38 (P): HA 4.446 4.446 4.355 0.091 RESID 38 (P): C 180.064 180.064 179.013 1.051 RESID 38 (P): CA 64.255 64.255 65.772 -1.518 RESID 38 (P): CB 30.254 30.254 31.339 -1.085 RESID 39 (M): N 115.427 115.427 118.517 -3.090 RESID 39 (M): HA 4.286 4.286 4.205 0.081 RESID 39 (M): C 175.624 175.624 178.386 -2.762 RESID 39 (M): CA 58.979 58.979 58.866 0.113 RESID 39 (M): CB 32.013 32.013 32.241 -0.228 RESID 39 (M): H 7.038 7.038 7.763 -0.725 RESID 40 (F): N 121.364 121.364 119.966 1.398 RESID 40 (F): HA 4.404 4.404 4.430 -0.026 RESID 40 (F): C 178.675 178.675 177.909 0.766 RESID 40 (F): CA 61.910 61.910 60.167 1.743 RESID 40 (F): CB 43.151 43.151 38.871 4.279 RESID 40 (F): H 8.832 8.832 8.564 0.268 RESID 41 (S): N 113.865 113.865 114.905 -1.040 RESID 41 (S): HA 3.806 3.806 4.202 -0.396 RESID 41 (S): C 175.748 175.748 175.706 0.042 RESID 41 (S): CA 62.038 62.038 61.137 0.901 RESID 41 (S): CB 61.317 61.317 63.320 -2.003 RESID 41 (S): H 8.314 8.314 7.951 0.363 RESID 42 (A): N 121.676 121.676 122.141 -0.465 RESID 42 (A): HA 4.036 4.036 4.254 -0.218 RESID 42 (A): C 180.386 180.386 179.228 1.158 RESID 42 (A): CA 55.459 55.459 54.120 1.339 RESID 42 (A): CB 17.520 17.520 18.829 -1.310 RESID 42 (A): H 7.705 7.705 7.853 -0.148 RESID 43 (L): N 116.439 116.439 116.913 -0.474 RESID 43 (L): HA 4.102 4.102 4.290 -0.188 RESID 43 (L): C 176.393 176.393 177.226 -0.833 RESID 43 (L): CA 57.217 57.217 56.683 0.534 RESID 43 (L): CB 41.829 41.829 43.217 -1.388 RESID 43 (L): H 7.791 7.791 7.868 -0.077 RESID 44 (S): N 108.865 108.865 110.847 -1.982 RESID 44 (S): HA 3.986 3.986 4.532 -0.546 RESID 44 (S): C 174.656 174.656 174.050 0.606 RESID 44 (S): CA 58.974 58.974 56.766 2.208 RESID 44 (S): CB 63.082 63.082 63.194 -0.112 RESID 44 (S): H 7.054 7.054 8.042 -0.988 RESID 45 (E): N 124.801 124.801 122.550 2.251 RESID 45 (E): HA 3.977 3.977 4.170 -0.193 RESID 45 (E): C 178.079 178.079 177.381 0.698 RESID 45 (E): CA 57.806 57.806 57.331 0.475 RESID 45 (E): CB 28.496 28.496 28.230 0.266 RESID 45 (E): H 7.027 7.027 7.252 -0.225 RESID 46 (G): N 114.559 114.559 111.992 2.567 RESID 46 (G): C 174.011 174.011 174.200 -0.189 RESID 46 (G): CA 45.344 45.344 45.390 -0.046 RESID 46 (G): H 9.209 9.209 8.553 0.656 RESID 47 (A): N 119.177 119.177 122.567 -3.390 RESID 47 (A): HA 4.387 4.387 4.264 0.123 RESID 47 (A): C 178.055 178.055 176.744 1.311 RESID 47 (A): CA 52.373 52.373 52.796 -0.423 RESID 47 (A): CB 18.556 18.556 19.993 -1.437 RESID 47 (A): H 7.377 7.377 7.744 -0.367 RESID 48 (T): N 109.408 109.408 107.953 1.455 RESID 48 (T): HA 4.336 4.336 4.409 -0.073 RESID 48 (T): CA 59.560 59.560 59.580 -0.020 RESID 48 (T): CB 66.221 66.221 68.543 -2.322 RESID 48 (T): H 8.681 8.681 8.186 0.495 RESID 49 (P): C 176.690 176.690 178.470 -1.780 RESID 50 (Q): N 117.614 117.614 117.557 0.057 RESID 50 (Q): HA 4.214 4.214 4.040 0.174 RESID 50 (Q): C 178.749 178.749 177.518 1.231 RESID 50 (Q): CA 58.705 58.705 59.705 -1.000 RESID 50 (Q): CB 28.410 28.410 28.428 -0.018 RESID 50 (Q): H 8.129 8.129 8.387 -0.258 RESID 51 (D): N 119.604 119.604 121.262 -1.658 RESID 51 (D): HA 4.308 4.308 4.338 -0.030 RESID 51 (D): C 178.203 178.203 178.915 -0.712 RESID 51 (D): CA 57.806 57.806 57.399 0.407 RESID 51 (D): CB 42.573 42.573 40.257 2.316 RESID 51 (D): H 7.833 7.833 7.789 0.044 RESID 52 (L): N 119.802 119.802 119.189 0.613 RESID 52 (L): HA 4.255 4.255 4.040 0.215 RESID 52 (L): C 178.898 178.898 179.043 -0.145 RESID 52 (L): CA 57.220 57.220 57.865 -0.645 RESID 52 (L): CB 41.987 41.987 41.948 0.039 RESID 52 (L): H 8.414 8.414 7.700 0.714 RESID 53 (N): N 117.846 117.846 117.164 0.682 RESID 53 (N): HA 4.650 4.650 4.530 0.120 RESID 53 (N): C 178.030 178.030 177.773 0.257 RESID 53 (N): CA 57.001 57.001 56.424 0.577 RESID 53 (N): CB 37.143 37.143 38.158 -1.015 RESID 53 (N): H 8.406 8.406 7.730 0.676 RESID 54 (T): N 119.604 119.604 117.894 1.710 RESID 54 (T): HA 4.123 4.123 4.066 0.057 RESID 54 (T): C 178.055 178.055 176.383 1.672 RESID 54 (T): CA 66.825 66.825 66.577 0.248 RESID 54 (T): CB 68.387 68.387 68.813 -0.426 RESID 54 (T): H 8.397 8.397 8.122 0.275 RESID 55 (M): N 121.361 121.361 119.663 1.698 RESID 55 (M): HA 4.042 4.042 4.018 0.024 RESID 55 (M): CA 60.146 60.146 59.802 0.344 RESID 55 (M): CB 32.599 32.599 32.694 -0.095 RESID 55 (M): H 8.320 8.320 8.028 0.292 RESID 56 (L): N 120.658 120.658 116.446 4.212 RESID 56 (L): HA 4.403 4.403 4.103 0.300 RESID 56 (L): C 178.948 178.948 178.752 0.196 RESID 56 (L): CA 58.231 58.231 57.572 0.659 RESID 56 (L): CB 41.244 41.244 41.749 -0.505 RESID 56 (L): H 8.422 8.422 8.098 0.324 RESID 57 (N): N 115.427 115.427 117.338 -1.911 RESID 57 (N): HA 4.567 4.567 4.689 -0.122 RESID 57 (N): C 176.814 176.814 176.495 0.319 RESID 57 (N): CA 55.009 55.009 55.139 -0.130 RESID 57 (N): CB 38.022 38.022 38.845 -0.823 RESID 57 (N): H 8.496 8.496 7.825 0.670 RESID 58 (T): N 111.517 111.517 114.423 -2.906 RESID 58 (T): HA 4.149 4.149 4.421 -0.272 RESID 58 (T): C 174.358 174.358 174.999 -0.641 RESID 58 (T): CA 64.381 64.381 60.867 3.514 RESID 58 (T): CB 68.775 68.775 68.557 0.218 RESID 58 (T): H 7.516 7.516 7.795 -0.279 RESID 59 (V): N 119.955 119.955 120.724 -0.769 RESID 59 (V): HA 3.893 3.893 4.134 -0.241 RESID 59 (V): C 175.822 175.822 176.502 -0.680 RESID 59 (V): CA 62.624 62.624 63.104 -0.480 RESID 59 (V): CB 30.993 30.993 31.626 -0.633 RESID 59 (V): H 7.291 7.291 7.749 -0.458 RESID 60 (G): N 114.330 114.330 108.025 6.305 RESID 60 (G): CA 44.910 44.910 45.218 -0.308 RESID 60 (G): H 8.318 8.318 8.054 0.264 RESID 61 (G): N 108.705 108.705 109.838 -1.133 RESID 61 (G): C 174.706 174.706 174.101 0.605 RESID 61 (G): CA 45.496 45.496 44.838 0.658 RESID 61 (G): H 8.290 8.290 8.432 -0.142 RESID 62 (H): N 118.549 118.549 120.744 -2.195 RESID 62 (H): HA 4.636 4.636 4.857 -0.221 RESID 62 (H): C 175.078 175.078 175.571 -0.493 RESID 62 (H): CA 55.302 55.302 54.245 1.057 RESID 62 (H): CB 28.064 28.064 27.931 0.133 RESID 62 (H): H 8.147 8.147 8.419 -0.272 RESID 63 (Q): N 119.604 119.604 123.983 -4.379 RESID 63 (Q): HA 4.184 4.184 3.957 0.227 RESID 63 (Q): C 178.352 178.352 177.068 1.284 RESID 63 (Q): CA 59.642 59.642 59.436 0.206 RESID 63 (Q): CB 28.098 28.098 27.738 0.360 RESID 63 (Q): H 8.405 8.405 8.110 0.295 RESID 64 (A): N 121.364 121.364 121.707 -0.343 RESID 64 (A): HA 4.097 4.097 4.061 0.036 RESID 64 (A): C 180.486 180.486 179.045 1.441 RESID 64 (A): CA 54.716 54.716 54.441 0.275 RESID 64 (A): CB 17.813 17.813 17.863 -0.050 RESID 64 (A): H 8.690 8.690 8.445 0.245 RESID 65 (A): N 121.676 121.676 120.989 0.687 RESID 65 (A): HA 3.938 3.938 4.072 -0.134 RESID 65 (A): C 179.196 179.196 179.522 -0.326 RESID 65 (A): CA 54.288 54.288 54.624 -0.337 RESID 65 (A): CB 18.399 18.399 18.628 -0.229 RESID 65 (A): H 7.954 7.954 7.844 0.110 RESID 66 (M): N 116.791 116.791 118.262 -1.471 RESID 66 (M): HA 4.277 4.277 4.109 0.168 RESID 66 (M): C 178.278 178.278 178.498 -0.220 RESID 66 (M): CA 55.894 55.894 58.052 -2.158 RESID 66 (M): CB 30.284 30.284 31.890 -1.605 RESID 66 (M): H 8.238 8.238 8.313 -0.075 RESID 67 (Q): N 119.955 119.955 119.185 0.770 RESID 67 (Q): HA 4.053 4.053 4.047 0.006 RESID 67 (Q): C 179.369 179.369 178.534 0.835 RESID 67 (Q): CA 58.705 58.705 58.521 0.184 RESID 67 (Q): CB 27.473 27.473 28.273 -0.800 RESID 67 (Q): H 8.395 8.395 8.477 -0.082 RESID 68 (M): N 119.955 119.955 120.532 -0.577 RESID 68 (M): HA 4.198 4.198 4.192 0.006 RESID 68 (M): CA 58.393 58.393 58.157 0.235 RESID 68 (M): CB 31.443 31.443 32.553 -1.110 RESID 68 (M): H 7.684 7.684 7.867 -0.183 RESID 69 (L): N 122.926 122.926 121.392 1.534 RESID 69 (L): HA 3.820 3.820 3.969 -0.149 RESID 69 (L): C 178.303 178.303 178.035 0.268 RESID 69 (L): CA 58.817 58.817 58.635 0.182 RESID 69 (L): CB 41.244 41.244 41.273 -0.029 RESID 69 (L): H 8.385 8.385 8.072 0.313 RESID 70 (K): N 118.900 118.900 119.020 -0.120 RESID 70 (K): HA 3.968 3.968 3.833 0.135 RESID 70 (K): C 178.303 178.303 178.600 -0.297 RESID 70 (K): CA 59.402 59.402 59.699 -0.297 RESID 70 (K): CB 31.871 31.871 32.027 -0.156 RESID 70 (K): H 8.408 8.408 8.080 0.328 RESID 71 (E): N 118.549 118.549 118.777 -0.228 RESID 71 (E): HA 4.075 4.075 4.065 0.010 RESID 71 (E): C 179.344 179.344 178.891 0.453 RESID 71 (E): CA 59.110 59.110 59.648 -0.538 RESID 71 (E): CB 28.357 28.357 29.394 -1.037 RESID 71 (E): H 8.146 8.146 8.089 0.057 RESID 72 (T): N 117.494 117.494 116.165 1.329 RESID 72 (T): HA 4.019 4.019 4.275 -0.256 RESID 72 (T): C 176.789 176.789 176.669 0.120 RESID 72 (T): CA 66.589 66.589 66.637 -0.048 RESID 72 (T): CB 69.068 69.068 68.646 0.422 RESID 72 (T): H 7.792 7.792 7.943 -0.151 RESID 73 (I): N 121.364 121.364 121.259 0.105 RESID 73 (I): HA 3.542 3.542 3.314 0.228 RESID 73 (I): C 176.938 176.938 177.580 -0.642 RESID 73 (I): CA 61.390 61.390 64.847 -3.457 RESID 73 (I): CB 37.143 37.143 37.046 0.097 RESID 73 (I): H 8.314 8.314 8.187 0.127 RESID 74 (N): N 115.739 115.739 118.520 -2.781 RESID 74 (N): HA 4.052 4.052 4.315 -0.263 RESID 74 (N): C 178.253 178.253 177.484 0.769 RESID 74 (N): CA 56.631 56.631 57.358 -0.727 RESID 74 (N): CB 37.802 37.802 38.598 -0.796 RESID 74 (N): H 8.521 8.521 8.242 0.279 RESID 75 (E): N 121.972 121.972 119.607 2.365 RESID 75 (E): HA 4.088 4.088 3.981 0.107 RESID 75 (E): C 178.724 178.724 178.667 0.057 RESID 75 (E): CA 59.110 59.110 59.470 -0.360 RESID 75 (E): CB 28.586 28.586 29.260 -0.674 RESID 75 (E): H 7.860 7.860 8.275 -0.415 RESID 76 (E): N 121.051 121.051 120.365 0.686 RESID 76 (E): HA 4.504 4.504 4.205 0.299 RESID 76 (E): C 178.600 178.600 178.619 -0.019 RESID 76 (E): CA 57.806 57.806 58.673 -0.868 RESID 76 (E): CB 30.272 30.272 28.628 1.644 RESID 76 (E): H 8.291 8.291 7.794 0.497 RESID 77 (A): N 122.614 122.614 121.327 1.287 RESID 77 (A): HA 3.822 3.822 4.256 -0.434 RESID 77 (A): C 178.724 178.724 179.619 -0.895 RESID 77 (A): CA 53.702 53.702 54.824 -1.122 RESID 77 (A): CB 16.799 16.799 18.177 -1.378 RESID 77 (A): H 8.253 8.253 7.735 0.518 RESID 78 (A): N 118.900 118.900 121.424 -2.524 RESID 78 (A): HA 4.275 4.275 3.990 0.285 RESID 78 (A): C 180.585 180.585 179.796 0.789 RESID 78 (A): CA 53.838 53.838 55.224 -1.386 RESID 78 (A): CB 18.556 18.556 18.309 0.247 RESID 78 (A): H 7.579 7.579 8.079 -0.500 RESID 79 (E): N 122.416 122.416 118.167 4.249 RESID 79 (E): HA 4.119 4.119 4.042 0.077 RESID 79 (E): C 176.268 176.268 178.538 -2.270 RESID 79 (E): CA 58.524 58.524 58.745 -0.221 RESID 79 (E): CB 28.650 28.650 29.162 -0.512 RESID 79 (E): H 7.879 7.879 8.074 -0.195 RESID 80 (W): N 122.416 122.416 123.105 -0.689 RESID 80 (W): HA 4.184 4.184 4.413 -0.229 RESID 80 (W): C 179.517 179.517 177.499 2.018 RESID 80 (W): CA 61.160 61.160 60.188 0.973 RESID 80 (W): H 8.279 8.279 8.189 0.090 RESID 81 (D): N 119.489 119.489 119.920 -0.431 RESID 81 (D): HA 4.385 4.385 4.346 0.039 RESID 81 (D): C 178.774 178.774 178.414 0.360 RESID 81 (D): CA 57.059 57.059 57.090 -0.031 RESID 81 (D): CB 40.230 40.230 40.552 -0.322 RESID 81 (D): H 8.140 8.140 8.176 -0.036 RESID 82 (R): N 119.252 119.252 120.431 -1.179 RESID 82 (R): HA 3.986 3.986 4.093 -0.107 RESID 82 (R): C 178.005 178.005 178.218 -0.213 RESID 82 (R): CA 58.817 58.817 58.579 0.238 RESID 82 (R): CB 30.407 30.407 30.141 0.266 RESID 82 (R): H 7.836 7.836 7.485 0.351 RESID 83 (L): N 118.239 118.239 116.443 1.796 RESID 83 (L): HA 3.903 3.903 4.097 -0.194 RESID 83 (L): C 175.723 175.723 177.449 -1.726 RESID 83 (L): CA 55.461 55.461 56.427 -0.966 RESID 83 (L): CB 42.122 42.122 42.773 -0.651 RESID 83 (L): H 7.548 7.548 7.738 -0.190 RESID 84 (H): N 117.143 117.143 116.052 1.091 RESID 84 (H): HA 4.717 4.717 4.820 -0.103 RESID 84 (H): CA 52.666 52.666 53.402 -0.736 RESID 84 (H): CB 26.737 26.737 29.825 -3.088 RESID 84 (H): H 7.790 7.790 7.638 0.152 RESID 85 (P): HA 4.484 4.484 4.363 0.121 RESID 85 (P): C 177.385 177.385 175.717 1.668 RESID 85 (P): CA 63.082 63.082 63.844 -0.762 RESID 85 (P): CB 31.427 31.427 32.222 -0.795 RESID 86 (V): N 120.114 120.114 115.940 4.174 RESID 86 (V): HA 3.979 3.979 3.878 0.101 RESID 86 (V): C 176.194 176.194 173.763 2.431 RESID 86 (V): CA 61.745 61.745 59.241 2.504 RESID 86 (V): CB 32.164 32.164 34.982 -2.818 RESID 86 (V): H 8.153 8.153 7.272 0.881 RESID 87 (H): N 124.489 124.489 118.913 5.576 RESID 87 (H): HA 4.584 4.584 4.983 -0.399 RESID 87 (H): C 174.110 174.110 174.809 -0.699 RESID 87 (H): CA 55.009 55.009 54.464 0.545 RESID 87 (H): CB 28.357 28.357 32.230 -3.873 RESID 87 (H): H 8.904 8.904 8.341 0.563 RESID 88 (A): N 126.988 126.988 123.856 3.132 RESID 88 (A): HA 4.302 4.302 4.173 0.129 RESID 88 (A): C 177.360 177.360 177.624 -0.264 RESID 88 (A): CA 51.202 51.202 53.235 -2.033 RESID 88 (A): CB 18.399 18.399 18.099 0.301 RESID 88 (A): H 8.474 8.474 8.848 -0.374 RESID 89 (G): N 108.584 108.584 111.511 -2.927 RESID 89 (G): CA 44.323 44.323 44.206 0.117 RESID 89 (G): H 8.023 8.023 8.154 -0.131 RESID 90 (P): HA 4.491 4.491 4.745 -0.254 RESID 90 (P): C 176.616 176.616 176.329 0.287 RESID 90 (P): CA 62.917 62.917 62.525 0.392 RESID 90 (P): CB 32.164 32.164 32.458 -0.293 RESID 91 (I): N 121.361 121.361 115.754 5.607 RESID 91 (I): HA 4.163 4.163 4.561 -0.398 RESID 91 (I): C 175.624 175.624 175.661 -0.037 RESID 91 (I): CA 59.402 59.402 59.209 0.193 RESID 91 (I): CB 38.608 38.608 39.155 -0.547 RESID 91 (I): H 8.171 8.171 8.125 0.046 RESID 92 (A): N 130.113 130.113 125.184 4.929 RESID 92 (A): HA 4.451 4.451 4.813 -0.362 RESID 92 (A): CA 50.773 50.773 49.809 0.965 RESID 92 (A): CB 16.349 16.349 18.504 -2.155 RESID 92 (A): H 8.306 8.306 8.431 -0.125 RESID 93 (P): HA 4.366 4.366 4.312 0.054 RESID 93 (P): C 178.055 178.055 177.269 0.786 RESID 93 (P): CA 63.503 63.503 63.814 -0.311 RESID 93 (P): CB 30.407 30.407 30.814 -0.408 RESID 94 (G): N 111.052 111.052 113.467 -2.415 RESID 94 (G): C 174.036 174.036 174.138 -0.102 RESID 94 (G): CA 45.051 45.051 44.559 0.492 RESID 94 (G): H 8.653 8.653 8.810 -0.157 RESID 95 (Q): N 119.177 119.177 119.315 -0.138 RESID 95 (Q): HA 4.484 4.484 4.537 -0.053 RESID 95 (Q): C 175.003 175.003 175.613 -0.610 RESID 95 (Q): CA 54.289 54.289 54.953 -0.664 RESID 95 (Q): CB 27.929 27.929 30.168 -2.239 RESID 95 (Q): H 7.775 7.775 7.772 0.003 RESID 96 (M): N 120.427 120.427 119.098 1.329 RESID 96 (M): HA 4.368 4.368 4.240 0.128 RESID 96 (M): C 175.946 175.946 176.192 -0.246 RESID 96 (M): CA 54.289 54.289 56.136 -1.847 RESID 96 (M): CB 34.372 34.372 32.297 2.075 RESID 96 (M): H 8.408 8.408 8.492 -0.084 RESID 97 (R): N 122.926 122.926 119.810 3.116 RESID 97 (R): HA 4.456 4.456 4.725 -0.269 RESID 97 (R): C 174.706 174.706 175.797 -1.091 RESID 97 (R): CA 54.645 54.645 55.088 -0.443 RESID 97 (R): CB 30.272 30.272 31.818 -1.546 RESID 97 (R): H 8.694 8.694 8.656 0.038 RESID 98 (E): N 123.119 123.119 120.438 2.681 RESID 98 (E): HA 4.336 4.336 4.593 -0.257 RESID 98 (E): CA 53.838 53.838 53.242 0.596 RESID 98 (E): CB 29.082 29.082 30.154 -1.072 RESID 98 (E): H 8.695 8.695 8.619 0.076 RESID 99 (P): HA 4.190 4.190 4.292 -0.102 RESID 99 (P): C 177.186 177.186 175.632 1.554 RESID 99 (P): CA 62.489 62.489 62.652 -0.163 RESID 99 (P): CB 33.772 33.772 32.639 1.133 RESID 100 (R): N 121.713 121.713 117.847 3.866 RESID 100 (R): HA 4.725 4.725 4.577 0.148 RESID 100 (R): CA 52.959 52.959 55.448 -2.489 RESID 100 (R): CB 28.514 28.514 33.035 -4.521 RESID 100 (R): H 9.784 9.784 8.020 1.764 RESID 101 (G): N 117.130 117.130 110.280 6.850 RESID 101 (G): C 175.896 175.896 175.496 0.400 RESID 101 (G): CA 48.427 48.427 47.084 1.343 RESID 101 (G): H 7.330 7.330 9.146 -1.816 RESID 102 (S): N 114.490 114.490 113.598 0.892 RESID 102 (S): HA 4.117 4.117 4.317 -0.200 RESID 102 (S): C 176.715 176.715 175.076 1.639 RESID 102 (S): CA 60.867 60.867 60.338 0.529 RESID 102 (S): CB 62.489 62.489 63.003 -0.514 RESID 102 (S): H 9.209 9.209 8.259 0.950 RESID 103 (D): N 122.768 122.768 120.954 1.814 RESID 103 (D): HA 4.351 4.351 4.683 -0.332 RESID 103 (D): C 179.667 179.667 178.051 1.616 RESID 103 (D): CA 56.634 56.634 56.105 0.529 RESID 103 (D): CB 35.530 35.530 40.999 -5.469 RESID 103 (D): H 7.060 7.060 7.782 -0.722 RESID 104 (I): N 124.176 124.176 119.308 4.868 RESID 104 (I): HA 2.989 2.989 3.736 -0.747 RESID 104 (I): C 172.498 172.498 177.199 -4.701 RESID 104 (I): CA 63.439 63.439 62.780 0.659 RESID 104 (I): CB 39.544 39.544 38.358 1.186 RESID 104 (I): H 7.218 7.218 8.075 -0.857 RESID 105 (A): N 111.869 111.869 121.157 -9.288 RESID 105 (A): HA 2.258 2.258 4.426 -2.168 RESID 105 (A): C 177.112 177.112 178.272 -1.160 RESID 105 (A): CA 49.599 49.599 53.741 -4.142 RESID 105 (A): CB 17.227 17.227 18.756 -1.529 RESID 105 (A): H 6.879 6.879 7.618 -0.739 RESID 106 (G): N 101.366 101.366 104.926 -3.560 RESID 106 (G): C 173.614 173.614 175.343 -1.729 RESID 106 (G): H 6.865 6.865 8.363 -1.498 RESID 107 (T): N 112.924 112.924 113.191 -0.267 RESID 107 (T): HA 4.634 4.634 4.497 0.137 RESID 107 (T): C 176.913 176.913 175.784 1.129 RESID 107 (T): CA 63.210 63.210 63.375 -0.165 RESID 107 (T): CB 69.360 69.360 69.576 -0.216 RESID 107 (T): H 8.137 8.137 7.676 0.461 RESID 108 (T): N 105.428 105.428 116.229 -10.801 RESID 108 (T): HA 4.549 4.549 4.480 0.069 RESID 108 (T): C 173.068 173.068 174.626 -1.558 RESID 108 (T): CA 60.574 60.574 63.158 -2.584 RESID 108 (T): CB 68.775 68.775 69.405 -0.630 RESID 108 (T): H 7.045 7.045 8.079 -1.034 RESID 109 (S): N 111.365 111.365 117.389 -6.024 RESID 109 (S): HA 5.165 5.165 4.488 0.677 RESID 109 (S): C 173.962 173.962 174.280 -0.318 RESID 109 (S): CA 53.252 53.252 59.143 -5.891 RESID 109 (S): CB 66.139 66.139 64.271 1.868 RESID 109 (S): H 7.040 7.040 7.894 -0.854 RESID 110 (T): N 112.221 112.221 118.772 -6.551 RESID 110 (T): HA 4.592 4.592 4.682 -0.090 RESID 110 (T): C 175.698 175.698 175.267 0.431 RESID 110 (T): CA 59.110 59.110 60.784 -1.674 RESID 110 (T): CB 70.104 70.104 70.873 -0.769 RESID 110 (T): H 8.663 8.663 8.299 0.364 RESID 111 (L): N 121.676 121.676 124.269 -2.593 RESID 111 (L): HA 4.009 4.009 3.890 0.119 RESID 111 (L): C 177.881 177.881 178.615 -0.734 RESID 111 (L): CA 57.938 57.938 59.661 -1.724 RESID 111 (L): CB 40.591 40.591 41.432 -0.841 RESID 111 (L): H 8.697 8.697 8.774 -0.077 RESID 112 (Q): N 114.490 114.490 117.863 -3.373 RESID 112 (Q): HA 3.853 3.853 3.819 0.034 RESID 112 (Q): C 179.394 179.394 177.939 1.455 RESID 112 (Q): CA 59.565 59.565 58.891 0.674 RESID 112 (Q): CB 27.910 27.910 27.563 0.347 RESID 112 (Q): H 8.089 8.089 8.967 -0.878 RESID 113 (E): N 119.877 119.877 120.084 -0.207 RESID 113 (E): HA 3.323 3.323 3.855 -0.532 RESID 113 (E): C 177.059 177.059 179.011 -1.952 RESID 113 (E): H 7.680 7.680 8.330 -0.650 RESID 114 (Q): N 116.439 116.439 119.407 -2.968 RESID 114 (Q): HA 4.207 4.207 4.117 0.090 RESID 114 (Q): C 178.749 178.749 178.567 0.182 RESID 114 (Q): CA 58.974 58.974 59.683 -0.709 RESID 114 (Q): CB 29.528 29.528 28.532 0.996 RESID 114 (Q): H 7.804 7.804 8.552 -0.748 RESID 115 (I): N 117.302 117.302 119.413 -2.111 RESID 115 (I): HA 3.919 3.919 3.786 0.133 RESID 115 (I): C 179.468 179.468 178.226 1.242 RESID 115 (I): CA 62.489 62.489 64.369 -1.880 RESID 115 (I): CB 37.729 37.729 37.338 0.391 RESID 115 (I): H 8.498 8.498 8.312 0.186 RESID 116 (G): N 119.604 119.604 107.451 12.153 RESID 116 (G): C 175.946 175.946 176.138 -0.192 RESID 116 (G): CA 48.430 48.430 46.836 1.594 RESID 116 (G): H 8.169 8.169 8.215 -0.046 RESID 117 (W): N 121.361 121.361 123.576 -2.215 RESID 117 (W): HA 4.435 4.435 4.470 -0.035 RESID 117 (W): C 178.848 178.848 178.938 -0.090 RESID 117 (W): CA 62.496 62.496 59.455 3.041 RESID 117 (W): CB 27.323 27.323 29.582 -2.259 RESID 117 (W): H 8.273 8.273 7.910 0.363 RESID 118 (M): N 116.439 116.439 116.487 -0.048 RESID 118 (M): HA 4.051 4.051 4.288 -0.237 RESID 118 (M): C 177.286 177.286 177.873 -0.587 RESID 118 (M): CA 59.565 59.565 58.658 0.907 RESID 118 (M): CB 29.668 29.668 32.136 -2.467 RESID 118 (M): H 8.514 8.514 8.158 0.356 RESID 119 (T): N 103.866 103.866 109.201 -5.335 RESID 119 (T): HA 4.616 4.616 4.297 0.319 RESID 119 (T): C 173.565 173.565 175.378 -1.813 RESID 119 (T): CA 60.574 60.574 63.705 -3.131 RESID 119 (T): CB 69.946 69.946 69.502 0.444 RESID 119 (T): H 7.817 7.817 8.173 -0.356 RESID 120 (H): N 123.205 123.205 121.339 1.866 RESID 120 (H): HA 4.285 4.285 4.762 -0.477 RESID 120 (H): C 171.878 171.878 174.324 -2.446 RESID 120 (H): CA 56.634 56.634 55.700 0.933 RESID 120 (H): H 7.052 7.052 7.818 -0.766 RESID 121 (N): N 119.955 119.955 120.729 -0.774 RESID 121 (N): HA 5.079 5.079 5.002 0.077 RESID 121 (N): CA 48.859 48.859 51.727 -2.869 RESID 121 (N): CB 39.193 39.193 38.592 0.601 RESID 121 (N): H 7.538 7.538 8.490 -0.952 RESID 122 (P): CB 33.096 33.096 31.239 1.857 RESID 123 (P): HA 4.539 4.539 4.470 0.069 RESID 123 (P): C 176.070 176.070 175.676 0.394 RESID 123 (P): CA 63.668 63.668 63.386 0.282 RESID 123 (P): CB 31.427 31.427 30.873 0.554 RESID 124 (I): N 122.416 122.416 125.561 -3.145 RESID 124 (I): HA 4.185 4.185 4.383 -0.198 RESID 124 (I): CA 59.110 59.110 57.935 1.175 RESID 124 (I): CB 39.193 39.193 38.714 0.479 RESID 124 (I): H 8.276 8.276 7.682 0.594 RESID 125 (P): HA 4.335 4.335 4.470 -0.135 RESID 125 (P): C 176.614 176.614 176.853 -0.239 RESID 125 (P): CA 61.910 61.910 62.365 -0.455 RESID 125 (P): CB 34.358 34.358 32.463 1.895 RESID 126 (V): N 115.115 115.115 125.278 -10.163 RESID 126 (V): HA 3.492 3.492 3.816 -0.324 RESID 126 (V): C 176.393 176.393 177.458 -1.065 RESID 126 (V): CA 64.246 64.246 63.965 0.282 RESID 126 (V): CB 29.668 29.668 32.106 -2.438 RESID 126 (V): H 8.987 8.987 8.451 0.536 RESID 127 (G): N 106.990 106.990 108.341 -1.351 RESID 127 (G): CA 46.516 46.516 46.835 -0.319 RESID 127 (G): H 7.916 7.916 8.322 -0.406 RESID 128 (E): N 121.676 121.676 122.568 -0.892 RESID 128 (E): HA 4.002 4.002 3.898 0.104 RESID 128 (E): C 179.444 179.444 178.794 0.650 RESID 128 (E): CA 58.817 58.817 59.924 -1.107 RESID 128 (E): CB 29.082 29.082 29.284 -0.202 RESID 128 (E): H 7.403 7.403 8.699 -1.296 RESID 129 (I): N 121.010 121.010 115.391 5.619 RESID 129 (I): HA 3.188 3.188 3.235 -0.047 RESID 129 (I): C 175.971 175.971 177.031 -1.060 RESID 129 (I): CA 65.846 65.846 64.109 1.737 RESID 129 (I): CB 39.058 39.058 36.950 2.108 RESID 129 (I): H 8.152 8.152 7.126 1.026 RESID 130 (Y): N 116.364 116.364 122.428 -6.064 RESID 130 (Y): HA 3.623 3.623 4.034 -0.411 RESID 130 (Y): C 178.526 178.526 177.352 1.174 RESID 130 (Y): H 7.470 7.470 7.525 -0.055 RESID 131 (K): N 116.791 116.791 118.138 -1.347 RESID 131 (K): HA 3.678 3.678 3.868 -0.190 RESID 131 (K): C 177.608 177.608 178.891 -1.283 RESID 131 (K): CA 60.731 60.731 59.383 1.348 RESID 131 (K): CB 31.871 31.871 31.558 0.313 RESID 131 (K): H 7.896 7.896 8.651 -0.755 RESID 132 (R): N 117.302 117.302 120.546 -3.244 RESID 132 (R): HA 4.102 4.102 3.986 0.116 RESID 132 (R): CA 58.388 58.388 59.611 -1.223 RESID 132 (R): CB 28.943 28.943 29.725 -0.782 RESID 132 (R): H 7.443 7.443 7.556 -0.113 RESID 133 (W): N 121.361 121.361 119.774 1.587 RESID 133 (W): HA 4.670 4.670 4.460 0.210 RESID 133 (W): C 178.129 178.129 178.942 -0.813 RESID 133 (W): CA 59.110 59.110 59.239 -0.129 RESID 133 (W): CB 27.929 27.929 28.776 -0.847 RESID 133 (W): H 8.062 8.062 7.925 0.137 RESID 134 (I): N 119.252 119.252 118.703 0.549 RESID 134 (I): HA 3.542 3.542 3.471 0.071 RESID 134 (I): C 178.129 178.129 178.097 0.032 RESID 134 (I): CA 65.553 65.553 65.124 0.430 RESID 134 (I): CB 37.875 37.875 36.953 0.922 RESID 134 (I): H 8.416 8.416 8.409 0.007 RESID 135 (I): N 121.051 121.051 119.603 1.448 RESID 135 (I): HA 3.471 3.471 3.694 -0.223 RESID 135 (I): C 178.625 178.625 178.313 0.312 RESID 135 (I): CA 65.418 65.418 63.467 1.951 RESID 135 (I): CB 38.472 38.472 36.751 1.721 RESID 135 (I): H 8.681 8.681 8.271 0.410 RESID 136 (L): N 121.715 121.715 121.283 0.432 RESID 136 (L): HA 4.254 4.254 3.927 0.327 RESID 136 (L): C 180.560 180.560 179.141 1.419 RESID 136 (L): CA 58.817 58.817 58.707 0.110 RESID 136 (L): CB 41.244 41.244 41.440 -0.196 RESID 136 (L): H 8.291 8.291 8.219 0.072 RESID 137 (G): N 107.650 107.650 106.196 1.454 RESID 137 (G): C 175.351 175.351 175.762 -0.411 RESID 137 (G): CA 44.916 44.916 47.129 -2.213 RESID 137 (G): H 8.020 8.020 8.263 -0.243 RESID 138 (L): N 121.051 121.051 122.983 -1.932 RESID 138 (L): HA 3.936 3.936 3.915 0.021 RESID 138 (L): C 178.699 178.699 178.372 0.327 RESID 138 (L): CA 58.974 58.974 57.541 1.433 RESID 138 (L): CB 41.355 41.355 41.665 -0.310 RESID 138 (L): H 9.388 9.388 7.889 1.499 RESID 139 (N): N 115.739 115.739 117.201 -1.462 RESID 139 (N): HA 4.372 4.372 4.318 0.054 RESID 139 (N): C 177.583 177.583 177.760 -0.177 RESID 139 (N): CA 57.645 57.645 56.171 1.474 RESID 139 (N): CB 38.388 38.388 38.211 0.177 RESID 139 (N): H 8.476 8.476 8.292 0.184 RESID 140 (K): N 119.252 119.252 120.580 -1.328 RESID 140 (K): HA 4.096 4.096 3.965 0.131 RESID 140 (K): C 177.558 177.558 178.851 -1.293 RESID 140 (K): CA 59.565 59.565 59.612 -0.047 RESID 140 (K): CB 32.599 32.599 32.463 0.136 RESID 140 (K): H 7.523 7.523 7.453 0.070 RESID 141 (I): N 120.307 120.307 119.593 0.714 RESID 141 (I): HA 3.753 3.753 3.618 0.135 RESID 141 (I): C 178.055 178.055 177.481 0.574 RESID 141 (I): CA 65.854 65.854 65.297 0.557 RESID 141 (I): CB 37.887 37.887 37.977 -0.090 RESID 141 (I): H 7.690 7.690 8.233 -0.543 RESID 142 (V): N 118.900 118.900 118.529 0.371 RESID 142 (V): HA 3.964 3.964 2.891 1.073 RESID 142 (V): C 178.179 178.179 176.618 1.561 RESID 142 (V): CA 64.862 64.862 65.796 -0.934 RESID 142 (V): CB 31.579 31.579 31.634 -0.054 RESID 142 (V): H 8.565 8.565 7.839 0.726 RESID 143 (R): N 117.846 117.846 119.074 -1.228 RESID 143 (R): HA 4.133 4.133 3.971 0.162 RESID 143 (R): C 178.699 178.699 179.167 -0.468 RESID 143 (R): CA 58.393 58.393 58.566 -0.173 RESID 143 (R): H 7.442 7.442 7.632 -0.190 RESID 144 (M): N 117.846 117.846 120.063 -2.217 RESID 144 (M): HA 4.177 4.177 4.155 0.022 RESID 144 (M): C 176.715 176.715 177.071 -0.356 RESID 144 (M): CA 57.059 57.059 57.824 -0.765 RESID 144 (M): CB 32.599 32.599 32.371 0.228 RESID 144 (M): H 7.772 7.772 7.575 0.197 RESID 145 (Y): N 116.989 116.989 112.535 4.454 RESID 145 (Y): HA 4.567 4.567 4.754 -0.187 RESID 145 (Y): C 175.673 175.673 174.639 1.034 RESID 145 (Y): CA 57.806 57.806 55.300 2.506 RESID 145 (Y): CB 38.461 38.461 37.419 1.042 RESID 145 (Y): H 7.903 7.903 6.949 0.954 RESID 146 (S): N 117.315 117.315 115.423 1.892 RESID 146 (S): HA 4.753 4.753 4.902 -0.149 RESID 146 (S): CA 55.888 55.888 55.768 0.120 RESID 146 (S): CB 63.503 63.503 66.091 -2.588 RESID 146 (S): H 7.782 7.782 7.477 0.305 RESID 147 (P): HA 4.112 4.112 4.526 -0.414 RESID 147 (P): C 177.360 177.360 178.145 -0.785 RESID 147 (P): CA 62.489 62.489 63.914 -1.425 RESID 147 (P): CB 31.142 31.142 32.231 -1.089 RESID 148 (T): N 114.330 114.330 109.711 4.619 RESID 148 (T): HA 4.215 4.215 4.018 0.197 RESID 148 (T): C 174.234 174.234 176.812 -2.578 RESID 148 (T): CA 61.910 61.910 64.913 -3.003 RESID 148 (T): CB 68.944 68.944 68.031 0.913 RESID 148 (T): H 8.090 8.090 7.985 0.105 RESID 149 (S): N 116.989 116.989 118.482 -1.493 RESID 149 (S): HA 4.455 4.455 4.146 0.309 RESID 149 (S): C 178.575 178.575 176.633 1.942 RESID 149 (S): CA 57.499 57.499 61.400 -3.901 RESID 149 (S): CB 64.089 64.089 62.778 1.311 RESID 149 (S): H 8.250 8.250 7.601 0.649 RESID 150 (I): N 122.301 122.301 121.046 1.255 RESID 150 (I): HA 4.074 4.074 3.709 0.365 RESID 150 (I): C 178.451 178.451 178.091 0.360 RESID 150 (I): CA 60.867 60.867 63.969 -3.102 RESID 150 (I): CB 40.220 40.220 36.923 3.297 RESID 150 (I): H 7.877 7.877 7.816 0.061 RESID 151 (L): N 118.864 118.864 118.816 0.048 RESID 151 (L): HA 3.853 3.853 4.198 -0.345 RESID 151 (L): C 177.608 177.608 177.566 0.042 RESID 151 (L): CA 57.217 57.217 57.772 -0.555 RESID 151 (L): CB 40.788 40.788 41.469 -0.681 RESID 151 (L): H 7.544 7.544 7.901 -0.357 RESID 152 (D): N 115.736 115.736 119.696 -3.960 RESID 152 (D): HA 4.624 4.624 4.447 0.177 RESID 152 (D): C 175.772 175.772 176.956 -1.184 RESID 152 (D): CA 53.252 53.252 55.826 -2.574 RESID 152 (D): CB 40.410 40.410 41.377 -0.967 RESID 152 (D): H 7.610 7.610 7.963 -0.353 RESID 153 (I): N 121.699 121.699 122.632 -0.933 RESID 153 (I): HA 4.151 4.151 4.117 0.034 RESID 153 (I): C 173.713 173.713 174.830 -1.117 RESID 153 (I): CA 59.402 59.402 61.355 -1.953 RESID 153 (I): CB 35.093 35.093 36.419 -1.326 RESID 153 (I): H 7.406 7.406 7.509 -0.103 RESID 154 (R): N 124.877 124.877 126.369 -1.492 RESID 154 (R): HA 4.750 4.750 4.914 -0.164 RESID 154 (R): C 175.723 175.723 175.121 0.602 RESID 154 (R): CA 53.838 53.838 54.024 -0.186 RESID 154 (R): CB 30.272 30.272 33.506 -3.234 RESID 154 (R): H 8.193 8.193 7.848 0.345 RESID 155 (Q): N 126.363 126.363 121.748 4.615 RESID 155 (Q): HA 3.720 3.720 3.861 -0.141 RESID 155 (Q): C 177.037 177.037 175.181 1.856 RESID 155 (Q): CA 54.875 54.875 55.691 -0.816 RESID 155 (Q): CB 26.151 26.151 28.670 -2.519 RESID 155 (Q): H 7.647 7.647 7.738 -0.091 RESID 156 (G): N 116.439 116.439 111.137 5.302 RESID 156 (G): CA 44.465 44.465 43.965 0.500 RESID 156 (G): H 9.772 9.772 8.636 1.136 RESID 157 (P): HA 4.372 4.372 4.367 0.005 RESID 157 (P): C 178.551 178.551 177.821 0.730 RESID 157 (P): CA 64.832 64.832 63.950 0.882 RESID 157 (P): CB 30.857 30.857 32.368 -1.512 RESID 158 (K): N 116.364 116.364 118.247 -1.883 RESID 158 (K): HA 4.277 4.277 4.171 0.106 RESID 158 (K): C 175.499 175.499 176.303 -0.804 RESID 158 (K): CA 54.423 54.423 57.572 -3.149 RESID 158 (K): CB 31.427 31.427 32.801 -1.374 RESID 158 (K): H 8.511 8.511 8.506 0.005 RESID 159 (E): N 125.580 125.580 115.945 9.635 RESID 159 (E): HA 4.537 4.537 4.718 -0.181 RESID 159 (E): CA 54.874 54.874 52.636 2.238 RESID 159 (E): CB 30.993 30.993 29.685 1.308 RESID 159 (E): H 6.922 6.922 7.696 -0.774 RESID 160 (P): HA 4.556 4.556 4.571 -0.015 RESID 160 (P): C 177.410 177.410 177.580 -0.170 RESID 161 (F): N 128.041 128.041 122.351 5.690 RESID 161 (F): HA 4.381 4.381 4.159 0.222 RESID 161 (F): C 176.740 176.740 177.394 -0.654 RESID 161 (F): CA 61.910 61.910 62.415 -0.505 RESID 161 (F): CB 38.608 38.608 39.357 -0.749 RESID 161 (F): H 9.424 9.424 9.063 0.361 RESID 162 (R): N 115.115 115.115 117.915 -2.800 RESID 162 (R): HA 3.711 3.711 3.874 -0.163 RESID 162 (R): C 177.162 177.162 177.711 -0.549 RESID 162 (R): CA 59.695 59.695 58.708 0.987 RESID 162 (R): CB 29.646 29.646 29.521 0.125 RESID 162 (R): H 8.989 8.989 8.625 0.364 RESID 163 (D): N 118.239 118.239 119.976 -1.737 RESID 163 (D): HA 4.302 4.302 4.474 -0.172 RESID 163 (D): C 178.055 178.055 177.901 0.154 RESID 163 (D): CA 56.474 56.474 57.170 -0.696 RESID 163 (D): CB 39.644 39.644 40.880 -1.236 RESID 163 (D): H 6.863 6.863 7.711 -0.848 RESID 164 (Y): N 124.174 124.174 121.426 2.748 RESID 164 (Y): HA 4.455 4.455 4.110 0.345 RESID 164 (Y): C 177.459 177.459 177.461 -0.002 RESID 164 (Y): CA 57.217 57.217 61.133 -3.916 RESID 164 (Y): CB 37.729 37.729 38.539 -0.810 RESID 164 (Y): H 7.469 7.469 8.121 -0.652 RESID 165 (V): N 119.955 119.955 118.607 1.348 RESID 165 (V): HA 2.690 2.690 2.963 -0.273 RESID 165 (V): C 177.658 177.658 176.446 1.212 RESID 165 (V): CA 66.013 66.013 64.486 1.528 RESID 165 (V): CB 30.857 30.857 30.835 0.022 RESID 165 (V): H 8.153 8.153 7.878 0.275 RESID 166 (D): N 117.302 117.302 119.786 -2.484 RESID 166 (D): HA 4.389 4.389 3.880 0.509 RESID 166 (D): C 176.219 176.219 177.986 -1.767 RESID 166 (D): CA 57.220 57.220 57.050 0.170 RESID 166 (D): CB 40.220 40.220 40.682 -0.462 RESID 166 (D): H 7.444 7.444 7.369 0.075 RESID 167 (R): N 119.489 119.489 118.042 1.447 RESID 167 (R): HA 4.114 4.114 3.974 0.140 RESID 167 (R): C 176.293 176.293 178.334 -2.041 RESID 167 (R): CA 59.402 59.402 57.260 2.142 RESID 167 (R): CB 30.114 30.114 29.350 0.764 RESID 167 (R): H 7.845 7.845 7.502 0.343 RESID 168 (F): N 123.864 123.864 122.752 1.112 RESID 168 (F): HA 3.804 3.804 3.938 -0.134 RESID 168 (F): C 177.087 177.087 176.782 0.305 RESID 168 (F): CA 61.453 61.453 61.944 -0.491 RESID 168 (F): CB 36.715 36.715 38.595 -1.880 RESID 168 (F): H 8.912 8.912 7.363 1.549 RESID 169 (Y): N 116.052 116.052 115.332 0.720 RESID 169 (Y): HA 4.033 4.033 4.278 -0.245 RESID 169 (Y): C 175.673 175.673 177.494 -1.821 RESID 169 (Y): CA 61.317 61.317 58.618 2.699 RESID 169 (Y): CB 36.703 36.703 37.041 -0.338 RESID 169 (Y): H 8.517 8.517 7.740 0.777 RESID 170 (K): N 121.676 121.676 121.082 0.594 RESID 170 (K): HA 3.978 3.978 4.047 -0.069 RESID 170 (K): C 176.219 176.219 178.876 -2.657 RESID 170 (K): CA 59.695 59.695 59.562 0.133 RESID 170 (K): CB 31.871 31.871 31.996 -0.125 RESID 170 (K): H 8.295 8.295 7.107 1.188 RESID 171 (T): N 116.791 116.791 115.664 1.127 RESID 171 (T): HA 3.951 3.951 3.959 -0.008 RESID 171 (T): C 179.096 179.096 176.072 3.024 RESID 171 (T): CA 66.432 66.432 65.785 0.647 RESID 171 (T): CB 67.896 67.896 68.857 -0.961 RESID 171 (T): H 7.607 7.607 7.682 -0.075 RESID 172 (L): N 122.768 122.768 121.556 1.212 RESID 172 (L): HA 3.820 3.820 4.088 -0.268 RESID 172 (L): C 176.913 176.913 177.710 -0.797 RESID 172 (L): CA 57.352 57.352 57.393 -0.041 RESID 172 (L): CB 41.537 41.537 42.197 -0.660 RESID 172 (L): H 7.874 7.874 7.431 0.443 RESID 173 (R): N 116.663 116.663 117.779 -1.116 RESID 173 (R): HA 4.135 4.135 4.116 0.019 RESID 173 (R): C 178.055 178.055 178.432 -0.377 RESID 173 (R): CA 57.645 57.645 58.016 -0.371 RESID 173 (R): CB 29.235 29.235 30.170 -0.935 RESID 173 (R): H 7.899 7.899 8.219 -0.320 RESID 174 (A): N 121.051 121.051 121.274 -0.223 RESID 174 (A): HA 4.210 4.210 4.154 0.056 RESID 174 (A): C 175.648 175.648 177.722 -2.074 RESID 174 (A): CA 52.959 52.959 54.314 -1.355 RESID 174 (A): CB 17.520 17.520 18.681 -1.161 RESID 174 (A): H 7.520 7.520 7.733 -0.213 RESID 175 (E): N 117.846 117.846 116.909 0.937 RESID 175 (E): HA 4.239 4.239 4.471 -0.232 RESID 175 (E): C 176.765 176.765 176.653 0.112 RESID 175 (E): CA 55.888 55.888 56.053 -0.165 RESID 175 (E): CB 29.082 29.082 30.708 -1.626 RESID 175 (E): H 7.782 7.782 7.787 -0.005 RESID 176 (Q): N 118.239 118.239 120.645 -2.406 RESID 176 (Q): HA 4.163 4.163 4.466 -0.303 RESID 176 (Q): C 178.551 178.551 173.849 4.702 RESID 176 (Q): CA 55.595 55.595 56.095 -0.500 RESID 176 (Q): CB 27.982 27.982 29.783 -1.801 RESID 176 (Q): H 8.089 8.089 7.957 0.132 RESID 177 (A): N 122.768 122.768 127.950 -5.182 RESID 177 (A): HA 4.285 4.285 4.558 -0.273 RESID 177 (A): C 176.616 176.616 175.345 1.271 RESID 177 (A): CA 53.720 53.720 52.531 1.189 RESID 177 (A): CB 17.944 17.944 19.274 -1.330 RESID 177 (A): H 7.859 7.859 8.263 -0.404 RESID 178 (S): N 114.490 114.490 114.889 -0.399 RESID 178 (S): HA 4.356 4.356 4.683 -0.327 RESID 178 (S): C 174.706 174.706 173.726 0.980 RESID 178 (S): CA 57.645 57.645 58.127 -0.482 RESID 178 (S): CB 63.796 63.796 64.838 -1.042 RESID 178 (S): H 8.086 8.086 7.973 0.113 RESID 179 (Q): N 120.739 120.739 123.276 -2.537 RESID 179 (Q): HA 4.135 4.135 4.483 -0.348 RESID 179 (Q): C 177.286 177.286 175.106 2.180 RESID 179 (Q): CA 56.474 56.474 56.597 -0.124 RESID 179 (Q): CB 28.064 28.064 29.820 -1.756 RESID 179 (Q): H 8.469 8.469 8.251 0.218 RESID 180 (E): N 118.864 118.864 117.680 1.184 RESID 180 (E): HA 4.199 4.199 4.482 -0.283 RESID 180 (E): C 177.583 177.583 177.225 0.358 RESID 180 (E): CA 57.059 57.059 56.448 0.611 RESID 180 (E): CB 28.650 28.650 30.095 -1.445 RESID 180 (E): H 8.387 8.387 8.386 0.001 RESID 181 (V): N 120.114 120.114 117.822 2.292 RESID 181 (V): HA 3.917 3.917 3.956 -0.039 RESID 181 (V): C 178.228 178.228 177.102 1.126 RESID 181 (V): CA 62.917 62.917 64.859 -1.942 RESID 181 (V): CB 31.647 31.647 31.606 0.041 RESID 181 (V): H 7.685 7.685 7.854 -0.169 RESID 182 (K): N 118.552 118.552 118.160 0.392 RESID 182 (K): HA 4.129 4.129 4.080 0.049 RESID 182 (K): C 177.930 177.930 177.653 0.277 RESID 182 (K): CA 56.766 56.766 58.624 -1.859 RESID 182 (K): CB 31.579 31.579 31.270 0.309 RESID 182 (K): H 8.447 8.447 8.483 -0.036 RESID 183 (N): N 118.864 118.864 118.157 0.707 RESID 183 (N): HA 4.670 4.670 4.486 0.184 RESID 183 (N): C 178.327 178.327 175.206 3.121 RESID 183 (N): CA 53.545 53.545 55.725 -2.180 RESID 183 (N): CB 37.729 37.729 38.760 -1.031 RESID 183 (N): H 8.464 8.464 7.478 0.986 RESID 184 (A): N 122.301 122.301 116.086 6.215 RESID 184 (A): HA 4.187 4.187 4.596 -0.409 RESID 184 (A): C 175.896 175.896 177.065 -1.169 RESID 184 (A): CA 52.666 52.666 52.673 -0.007 RESID 184 (A): CB 17.520 17.520 19.495 -1.975 RESID 184 (A): H 8.087 8.087 7.398 0.689 RESID 185 (A): N 121.989 121.989 123.670 -1.681 RESID 185 (A): HA 4.295 4.295 3.938 0.357 RESID 185 (A): C 176.070 176.070 179.522 -3.452 RESID 185 (A): CA 52.959 52.959 55.380 -2.421 RESID 185 (A): CB 17.227 17.227 18.367 -1.140 RESID 185 (A): H 8.254 8.254 8.819 -0.565 RESID 186 (T): N 114.177 114.177 114.325 -0.148 RESID 186 (T): HA 3.932 3.932 4.138 -0.206 RESID 186 (T): C 180.064 180.064 176.175 3.889 RESID 186 (T): CA 64.246 64.246 67.300 -3.054 RESID 186 (T): CB 68.482 68.482 69.010 -0.528 RESID 186 (T): H 8.093 8.093 8.386 -0.293 RESID 187 (E): N 118.864 118.864 121.870 -3.006 RESID 187 (E): HA 4.037 4.037 4.023 0.014 RESID 187 (E): C 177.831 177.831 178.631 -0.800 RESID 187 (E): CA 58.524 58.524 59.689 -1.165 RESID 187 (E): CB 28.064 28.064 29.264 -1.200 RESID 187 (E): H 8.398 8.398 8.406 -0.008 RESID 188 (T): N 111.677 111.677 116.566 -4.889 RESID 188 (T): HA 3.956 3.956 4.173 -0.217 RESID 188 (T): C 176.268 176.268 176.677 -0.409 RESID 188 (T): CA 64.381 64.381 66.765 -2.384 RESID 188 (T): CB 68.482 68.482 69.057 -0.575 RESID 188 (T): H 7.636 7.636 8.629 -0.993 RESID 189 (L): N 122.301 122.301 123.535 -1.234 RESID 189 (L): HA 4.105 4.105 4.282 -0.177 RESID 189 (L): C 177.261 177.261 179.117 -1.856 RESID 189 (L): CA 56.766 56.766 58.031 -1.265 RESID 189 (L): CB 41.829 41.829 41.361 0.468 RESID 189 (L): H 7.878 7.878 7.574 0.304 RESID 190 (L): N 119.489 119.489 120.453 -0.964 RESID 190 (L): HA 3.521 3.521 3.613 -0.092 RESID 190 (L): C 177.583 177.583 179.249 -1.666 RESID 190 (L): CA 57.220 57.220 57.387 -0.167 RESID 190 (L): CB 41.392 41.392 41.551 -0.159 RESID 190 (L): H 7.512 7.512 8.036 -0.524 RESID 191 (V): N 116.364 116.364 117.388 -1.024 RESID 191 (V): HA 3.604 3.604 3.731 -0.127 RESID 191 (V): C 177.286 177.286 177.653 -0.367 RESID 191 (V): CA 66.013 66.013 65.995 0.018 RESID 191 (V): CB 31.286 31.286 31.200 0.086 RESID 191 (V): H 7.480 7.480 7.635 -0.155 RESID 192 (Q): N 116.403 116.403 118.581 -2.178 RESID 192 (Q): HA 3.831 3.831 4.113 -0.282 RESID 192 (Q): C 177.534 177.534 177.318 0.216 RESID 192 (Q): CA 58.974 58.974 58.598 0.376 RESID 192 (Q): CB 30.857 30.857 29.271 1.586 RESID 192 (Q): H 7.765 7.765 7.924 -0.159 RESID 193 (N): N 115.115 115.115 117.601 -2.486 RESID 193 (N): HA 4.827 4.827 4.636 0.191 RESID 193 (N): C 181.379 181.379 175.625 5.754 RESID 193 (N): CA 52.080 52.080 54.164 -2.084 RESID 193 (N): CB 37.729 37.729 39.078 -1.349 RESID 193 (N): H 7.768 7.768 8.064 -0.296 RESID 194 (A): N 124.176 124.176 122.428 1.748 RESID 194 (A): HA 4.270 4.270 4.250 0.020 RESID 194 (A): C 175.648 175.648 176.187 -0.539 RESID 194 (A): CA 51.202 51.202 52.157 -0.955 RESID 194 (A): CB 18.556 18.556 19.431 -0.875 RESID 194 (A): H 7.217 7.217 7.541 -0.324 RESID 195 (N): N 119.177 119.177 117.058 2.119 RESID 195 (N): HA 4.534 4.534 4.469 0.065 RESID 195 (N): CA 50.909 50.909 52.100 -1.191 RESID 195 (N): CB 34.800 34.800 37.282 -2.482 RESID 195 (N): H 8.992 8.992 8.254 0.738 RESID 196 (P): HA 4.269 4.269 4.271 -0.002 RESID 196 (P): C 178.824 178.824 178.379 0.445 RESID 196 (P): CA 65.553 65.553 65.630 -0.077 RESID 196 (P): CB 31.579 31.579 31.874 -0.295 RESID 197 (D): N 114.802 114.802 119.286 -4.484 RESID 197 (D): HA 4.292 4.292 4.384 -0.092 RESID 197 (D): C 179.022 179.022 178.375 0.647 RESID 197 (D): CA 56.307 56.307 57.511 -1.204 RESID 197 (D): CB 40.806 40.806 39.901 0.905 RESID 197 (D): H 7.623 7.623 8.990 -1.367 RESID 198 (C): N 115.739 115.739 118.589 -2.850 RESID 198 (C): HA 4.243 4.243 3.882 0.361 RESID 198 (C): C 176.343 176.343 176.322 0.021 RESID 198 (C): CA 62.917 62.917 61.557 1.360 RESID 198 (C): CB 27.323 27.323 27.284 0.039 RESID 198 (C): H 8.469 8.469 8.129 0.340 RESID 199 (K): N 121.051 121.051 120.510 0.541 RESID 199 (K): HA 4.202 4.202 3.811 0.391 RESID 199 (K): C 176.616 176.616 178.607 -1.991 RESID 199 (K): CA 59.560 59.560 59.867 -0.306 RESID 199 (K): CB 31.579 31.579 32.048 -0.469 RESID 199 (K): H 9.401 9.401 7.660 1.741 RESID 200 (T): N 112.302 112.302 115.067 -2.765 RESID 200 (T): HA 3.728 3.728 4.026 -0.298 RESID 200 (T): C 176.318 176.318 176.967 -0.649 RESID 200 (T): CA 66.139 66.139 67.072 -0.933 RESID 200 (T): CB 68.189 68.189 68.661 -0.472 RESID 200 (T): H 7.512 7.512 7.861 -0.349 RESID 201 (I): N 121.676 121.676 121.114 0.562 RESID 201 (I): HA 3.587 3.587 3.808 -0.221 RESID 201 (I): C 177.261 177.261 177.603 -0.342 RESID 201 (I): CA 64.246 64.246 64.406 -0.160 RESID 201 (I): CB 37.143 37.143 37.837 -0.694 RESID 201 (I): H 6.704 6.704 7.183 -0.479 RESID 202 (L): N 118.239 118.239 121.246 -3.007 RESID 202 (L): HA 3.682 3.682 3.974 -0.292 RESID 202 (L): C 178.228 178.228 178.653 -0.425 RESID 202 (L): CA 56.766 56.766 58.024 -1.258 RESID 202 (L): CB 41.829 41.829 41.013 0.816 RESID 202 (L): H 8.421 8.421 8.215 0.206 RESID 203 (K): N 118.425 118.425 118.661 -0.236 RESID 203 (K): HA 3.936 3.936 4.035 -0.099 RESID 203 (K): C 178.253 178.253 178.797 -0.544 RESID 203 (K): CA 58.231 58.231 58.996 -0.765 RESID 203 (K): CB 30.993 30.993 31.785 -0.792 RESID 203 (K): H 8.403 8.403 8.169 0.234 RESID 204 (A): N 119.177 119.177 121.383 -2.206 RESID 204 (A): HA 4.181 4.181 4.266 -0.085 RESID 204 (A): C 178.699 178.699 178.812 -0.113 RESID 204 (A): CA 53.116 53.116 53.794 -0.678 RESID 204 (A): CB 17.227 17.227 18.576 -1.349 RESID 204 (A): H 7.061 7.061 7.392 -0.331 RESID 205 (L): N 117.302 117.302 118.922 -1.620 RESID 205 (L): HA 4.094 4.094 4.215 -0.121 RESID 205 (L): C 178.303 178.303 177.112 1.191 RESID 205 (L): CA 56.045 56.045 55.420 0.625 RESID 205 (L): CB 41.392 41.392 42.884 -1.492 RESID 205 (L): H 7.329 7.329 7.587 -0.258 RESID 206 (G): N 103.866 103.866 106.673 -2.807 RESID 206 (G): CA 43.880 43.880 44.084 -0.204 RESID 206 (G): H 7.355 7.355 7.561 -0.206 RESID 207 (P): HA 4.451 4.451 4.470 -0.019 RESID 207 (P): C 178.055 178.055 177.688 0.367 RESID 207 (P): CA 62.917 62.917 63.008 -0.091 RESID 207 (P): CB 30.700 30.700 32.298 -1.598 RESID 208 (G): N 109.178 109.178 106.303 2.875 RESID 208 (G): CA 44.758 44.758 45.292 -0.534 RESID 208 (G): H 8.684 8.684 8.603 0.081 RESID 209 (A): N 122.926 122.926 122.027 0.899 RESID 209 (A): HA 4.337 4.337 4.232 0.105 RESID 209 (A): C 177.608 177.608 177.249 0.359 RESID 209 (A): CA 52.531 52.531 52.536 -0.005 RESID 209 (A): CB 17.970 17.970 19.403 -1.433 RESID 209 (A): H 7.053 7.053 7.649 -0.596 RESID 210 (T): N 112.615 112.615 117.942 -5.327 RESID 210 (T): HA 4.356 4.356 4.405 -0.049 RESID 210 (T): C 174.904 174.904 175.869 -0.965 RESID 210 (T): CA 59.560 59.560 61.438 -1.878 RESID 210 (T): CB 70.703 70.703 69.853 0.850 RESID 210 (T): H 8.467 8.467 8.331 0.136 RESID 211 (L): N 121.989 121.989 126.214 -4.225 RESID 211 (L): HA 4.262 4.262 3.983 0.279 RESID 211 (L): C 179.002 179.002 178.609 0.393 RESID 211 (L): CA 57.352 57.352 58.736 -1.384 RESID 211 (L): CB 40.072 40.072 41.813 -1.741 RESID 211 (L): H 8.837 8.837 8.829 0.008 RESID 212 (E): N 117.011 117.011 117.137 -0.126 RESID 212 (E): HA 3.943 3.943 3.967 -0.024 RESID 212 (E): C 181.230 181.230 178.905 2.325 RESID 212 (E): CA 59.695 59.695 59.547 0.148 RESID 212 (E): CB 28.357 28.357 29.135 -0.778 RESID 212 (E): H 8.505 8.505 8.947 -0.443 RESID 213 (E): N 120.427 120.427 119.871 0.556 RESID 213 (E): HA 3.874 3.874 4.108 -0.234 RESID 213 (E): C 180.014 180.014 179.026 0.988 RESID 213 (E): CA 58.524 58.524 58.938 -0.414 RESID 213 (E): CB 29.384 29.384 29.568 -0.184 RESID 213 (E): H 7.690 7.690 7.775 -0.085 RESID 214 (M): N 118.552 118.552 118.692 -0.140 RESID 214 (M): HA 4.019 4.019 4.019 0.000 RESID 214 (M): C 177.335 177.335 178.585 -1.250 RESID 214 (M): CA 59.695 59.695 59.761 -0.066 RESID 214 (M): CB 32.164 32.164 32.673 -0.509 RESID 214 (M): H 8.446 8.446 8.470 -0.024 RESID 215 (M): N 116.364 116.364 119.192 -2.828 RESID 215 (M): HA 4.119 4.119 4.215 -0.096 RESID 215 (M): C 174.284 174.284 178.053 -3.769 RESID 215 (M): CA 58.524 58.524 58.680 -0.156 RESID 215 (M): CB 31.871 31.871 31.983 -0.112 RESID 215 (M): H 8.514 8.514 8.214 0.300 RESID 216 (T): N 116.052 116.052 115.758 0.294 RESID 216 (T): HA 3.788 3.788 3.968 -0.180 RESID 216 (T): C 176.616 176.616 176.694 -0.078 RESID 216 (T): CA 65.553 65.553 67.230 -1.677 RESID 216 (T): CB 67.896 67.896 68.729 -0.833 RESID 216 (T): H 8.255 8.255 7.833 0.422 RESID 217 (A): N 122.301 122.301 123.945 -1.644 RESID 217 (A): HA 4.229 4.229 4.158 0.071 RESID 217 (A): C 180.064 180.064 179.315 0.749 RESID 217 (A): CA 54.289 54.289 55.156 -0.866 RESID 217 (A): CB 18.106 18.106 18.013 0.093 RESID 217 (A): H 7.874 7.874 8.145 -0.271 RESID 218 (C): N 110.115 110.115 117.636 -7.521 RESID 218 (C): HA 4.302 4.302 4.014 0.288 RESID 218 (C): C 175.400 175.400 176.814 -1.414 RESID 218 (C): CA 59.565 59.565 63.075 -3.510 RESID 218 (C): CB 27.949 27.949 27.528 0.421 RESID 218 (C): H 7.271 7.271 8.075 -0.803 RESID 219 (Q): N 121.364 121.364 118.118 3.246 RESID 219 (Q): HA 4.186 4.186 4.252 -0.066 RESID 219 (Q): C 176.442 176.442 177.830 -1.388 RESID 219 (Q): CA 57.803 57.803 57.840 -0.037 RESID 219 (Q): CB 27.920 27.920 28.589 -0.669 RESID 219 (Q): H 7.425 7.425 7.924 -0.499 RESID 220 (G): N 109.490 109.490 108.014 1.476 RESID 220 (G): C 177.355 177.355 174.465 2.890 RESID 220 (G): CA 44.465 44.465 44.921 -0.456 RESID 220 (G): H 8.597 8.597 7.846 0.751 RESID 221 (V): N 120.114 120.114 121.224 -1.110 RESID 221 (V): HA 3.888 3.888 3.731 0.157 RESID 221 (V): C 176.938 176.938 176.404 0.534 RESID 221 (V): CA 62.624 62.624 64.035 -1.411 RESID 221 (V): CB 30.407 30.407 32.486 -2.079 RESID 221 (V): H 7.284 7.284 7.364 -0.080 RESID 222 (G): N 115.427 115.427 115.754 -0.327 RESID 222 (G): C 174.036 174.036 173.737 0.299 RESID 222 (G): CA 44.173 44.173 45.855 -1.682 RESID 222 (G): H 8.665 8.665 8.632 0.033 RESID 223 (G): N 107.928 107.928 109.885 -1.957 RESID 223 (G): CA 43.158 43.158 45.547 -2.389 RESID 223 (G): H 7.913 7.913 8.563 -0.650 RESID 224 (P): HA 4.418 4.418 4.406 0.012 RESID 224 (P): C 177.806 177.806 177.754 0.052 RESID 224 (P): CA 62.624 62.624 62.963 -0.339 RESID 224 (P): CB 30.441 30.441 31.639 -1.198 RESID 225 (G): N 108.553 108.553 108.932 -0.379 RESID 225 (G): C 173.962 173.962 173.911 0.051 RESID 225 (G): CA 44.758 44.758 45.758 -1.000 RESID 225 (G): H 8.449 8.449 7.785 0.664 RESID 226 (H): N 118.239 118.239 118.836 -0.597 RESID 226 (H): HA 4.584 4.584 4.421 0.163 RESID 226 (H): C 174.433 174.433 175.732 -1.299 RESID 226 (H): CA 55.302 55.302 56.799 -1.497 RESID 226 (H): CB 29.100 29.100 30.057 -0.957 RESID 226 (H): H 8.156 8.156 8.122 0.034 RESID 227 (K): N 121.676 121.676 126.380 -4.704 RESID 227 (K): HA 4.290 4.290 4.207 0.083 RESID 227 (K): C 175.896 175.896 175.654 0.242 RESID 227 (K): CA 55.595 55.595 56.236 -0.641 RESID 227 (K): CB 30.407 30.407 33.061 -2.654 RESID 227 (K): H 8.313 8.313 7.835 0.478 RESID 228 (A): N 124.801 124.801 122.592 2.209 RESID 228 (A): HA 4.229 4.229 4.278 -0.049 RESID 228 (A): C 177.509 177.509 177.735 -0.226 RESID 228 (A): CA 51.202 51.202 52.328 -1.126 RESID 228 (A): CB 17.813 17.813 19.263 -1.450 RESID 228 (A): H 8.283 8.283 8.283 -0.000 RESID 229 (R): N 120.427 120.427 120.475 -0.048 RESID 229 (R): HA 4.326 4.326 4.218 0.108 RESID 229 (R): C 176.045 176.045 175.735 0.310 RESID 229 (R): CA 55.302 55.302 56.668 -1.366 RESID 229 (R): CB 28.064 28.064 30.913 -2.849 RESID 229 (R): H 8.328 8.328 8.457 -0.129 RESID 230 (V): N 121.051 121.051 120.000 1.051 RESID 230 (V): HA 4.067 4.067 4.265 -0.198 RESID 230 (V): C 173.143 173.143 174.977 -1.834 RESID 230 (V): CA 61.745 61.745 60.400 1.345 RESID 230 (V): CB 31.579 31.579 33.496 -1.917 RESID 230 (V): H 8.043 8.043 8.163 -0.120 N HA C CA CB H RESID 2 (I): -1.317 0.031 0.026 0.313 -3.040 0.625 RESID 3 (V): -0.032 -0.481 -1.239 1.878 -1.494 0.064 RESID 4 (Q): -1.121 0.049 1.876 0.785 0.887 -0.263 RESID 5 (N): 0.681 0.101 -3.329 -0.220 -0.469 0.459 RESID 6 (L): -2.841 0.046 0.199 -1.236 0.526 -0.494 RESID 7 (Q): -0.648 0.098 -0.640 -1.059 0.801 -0.417 RESID 8 (G): 0.719 ----- 0.656 0.369 ----- 0.101 RESID 9 (Q): -0.506 -0.282 0.612 1.184 -0.940 0.293 RESID 10 (M): -3.017 0.173 -2.047 -0.608 -0.545 -0.395 RESID 11 (V): 0.788 -0.644 0.155 2.387 -3.269 0.016 RESID 12 (H): -2.053 -0.062 0.133 -0.683 -1.606 0.059 RESID 13 (Q): 5.183 -0.043 -1.613 -0.492 0.645 -0.116 RESID 14 (A): -1.860 0.168 0.093 0.373 -1.728 -0.111 RESID 15 (I): -0.304 -0.040 -1.575 -1.782 -0.669 -0.621 RESID 16 (S): 2.410 -0.253 ----- 0.883 -0.735 0.062 RESID 17 (P): ----- -0.329 0.642 0.156 -0.778 ----- RESID 18 (R): -2.468 -0.071 0.577 -1.459 -1.032 -0.878 RESID 19 (T): 3.452 -0.233 -0.076 -2.348 0.372 0.020 RESID 20 (L): -1.041 0.155 -0.406 0.210 -0.652 0.519 RESID 21 (N): -1.441 -0.145 -2.099 -0.736 2.598 0.056 RESID 22 (A): -1.229 0.109 0.422 0.396 -0.277 -0.357 RESID 23 (W): 0.212 0.496 -2.596 -3.461 0.359 -0.142 RESID 24 (V): 0.575 -0.751 -0.202 1.024 1.429 0.388 RESID 25 (K): -5.632 -0.065 -0.454 -0.525 -1.831 -0.521 RESID 26 (V): -1.333 0.242 -0.524 -1.622 -1.021 -0.166 RESID 27 (V): 0.816 -0.396 1.911 -0.494 -1.227 0.085 RESID 28 (E): 2.569 -0.093 0.163 0.625 0.055 0.215 RESID 29 (E): -2.921 0.064 1.178 -0.712 1.557 0.370 RESID 30 (K): -1.581 -0.246 0.433 -0.133 -2.567 0.591 RESID 31 (A): 2.053 -0.433 -1.070 -1.468 -1.884 -0.242 RESID 32 (F): -3.116 -0.137 0.811 -0.566 -5.207 -0.757 RESID 33 (S): -0.212 -0.068 ----- -0.588 -1.332 -1.328 RESID 34 (P): ----- -0.243 0.232 1.269 -0.386 ----- RESID 35 (E): -0.555 -0.237 1.376 1.387 0.091 -0.510 RESID 36 (V): -3.777 0.114 0.867 -0.068 -0.515 0.702 RESID 37 (I): -2.617 -0.063 ----- 0.230 6.773 -0.043 RESID 38 (P): ----- 0.091 1.051 -1.518 -1.085 ----- RESID 39 (M): -3.090 0.081 -2.762 0.113 -0.228 -0.725 RESID 40 (F): 1.398 -0.026 0.766 1.743 4.279 0.268 RESID 41 (S): -1.040 -0.396 0.042 0.901 -2.003 0.363 RESID 42 (A): -0.465 -0.218 1.158 1.339 -1.310 -0.148 RESID 43 (L): -0.474 -0.188 -0.833 0.534 -1.388 -0.077 RESID 44 (S): -1.982 -0.546 0.606 2.208 -0.112 -0.988 RESID 45 (E): 2.251 -0.193 0.698 0.475 0.266 -0.225 RESID 46 (G): 2.567 ----- -0.189 -0.046 ----- 0.656 RESID 47 (A): -3.390 0.123 1.311 -0.423 -1.437 -0.367 RESID 48 (T): 1.455 -0.073 ----- -0.020 -2.322 0.495 RESID 49 (P): ----- ----- -1.780 ----- ----- ----- RESID 50 (Q): 0.057 0.174 1.231 -1.000 -0.018 -0.258 RESID 51 (D): -1.658 -0.030 -0.712 0.407 2.316 0.044 RESID 52 (L): 0.613 0.215 -0.145 -0.645 0.039 0.714 RESID 53 (N): 0.682 0.120 0.257 0.577 -1.015 0.676 RESID 54 (T): 1.710 0.057 1.672 0.248 -0.426 0.275 RESID 55 (M): 1.698 0.024 ----- 0.344 -0.095 0.292 RESID 56 (L): 4.212 0.300 0.196 0.659 -0.505 0.324 RESID 57 (N): -1.911 -0.122 0.319 -0.130 -0.823 0.670 RESID 58 (T): -2.906 -0.272 -0.641 3.514 0.218 -0.279 RESID 59 (V): -0.769 -0.241 -0.680 -0.480 -0.633 -0.458 RESID 60 (G): 6.305 ----- ----- -0.308 ----- 0.264 RESID 61 (G): -1.133 ----- 0.605 0.658 ----- -0.142 RESID 62 (H): -2.195 -0.221 -0.493 1.057 0.133 -0.272 RESID 63 (Q): -4.379 0.227 1.284 0.206 0.360 0.295 RESID 64 (A): -0.343 0.036 1.441 0.275 -0.050 0.245 RESID 65 (A): 0.687 -0.134 -0.326 -0.337 -0.229 0.110 RESID 66 (M): -1.471 0.168 -0.220 -2.158 -1.605 -0.075 RESID 67 (Q): 0.770 0.006 0.835 0.184 -0.800 -0.082 RESID 68 (M): -0.577 0.006 ----- 0.235 -1.110 -0.183 RESID 69 (L): 1.534 -0.149 0.268 0.182 -0.029 0.313 RESID 70 (K): -0.120 0.135 -0.297 -0.297 -0.156 0.328 RESID 71 (E): -0.228 0.010 0.453 -0.538 -1.037 0.057 RESID 72 (T): 1.329 -0.256 0.120 -0.048 0.422 -0.151 RESID 73 (I): 0.105 0.228 -0.642 -3.457 0.097 0.127 RESID 74 (N): -2.781 -0.263 0.769 -0.727 -0.796 0.279 RESID 75 (E): 2.365 0.107 0.057 -0.360 -0.674 -0.415 RESID 76 (E): 0.686 0.299 -0.019 -0.868 1.644 0.497 RESID 77 (A): 1.287 -0.434 -0.895 -1.122 -1.378 0.518 RESID 78 (A): -2.524 0.285 0.789 -1.386 0.247 -0.500 RESID 79 (E): 4.249 0.077 -2.270 -0.221 -0.512 -0.195 RESID 80 (W): -0.689 -0.229 2.018 0.973 ----- 0.090 RESID 81 (D): -0.431 0.039 0.360 -0.031 -0.322 -0.036 RESID 82 (R): -1.179 -0.107 -0.213 0.238 0.266 0.351 RESID 83 (L): 1.796 -0.194 -1.726 -0.966 -0.651 -0.190 RESID 84 (H): 1.091 -0.103 ----- -0.736 -3.088 0.152 RESID 85 (P): ----- 0.121 1.668 -0.762 -0.795 ----- RESID 86 (V): 4.174 0.101 2.431 2.504 -2.818 0.881 RESID 87 (H): 5.576 -0.399 -0.699 0.545 -3.873 0.563 RESID 88 (A): 3.132 0.129 -0.264 -2.033 0.301 -0.374 RESID 89 (G): -2.927 ----- ----- 0.117 ----- -0.131 RESID 90 (P): ----- -0.254 0.287 0.392 -0.293 ----- RESID 91 (I): 5.607 -0.398 -0.037 0.193 -0.547 0.046 RESID 92 (A): 4.929 -0.362 ----- 0.965 -2.155 -0.125 RESID 93 (P): ----- 0.054 0.786 -0.311 -0.408 ----- RESID 94 (G): -2.415 ----- -0.102 0.492 ----- -0.157 RESID 95 (Q): -0.138 -0.053 -0.610 -0.664 -2.239 0.003 RESID 96 (M): 1.329 0.128 -0.246 -1.847 2.075 -0.084 RESID 97 (R): 3.116 -0.269 -1.091 -0.443 -1.546 0.038 RESID 98 (E): 2.681 -0.257 ----- 0.596 -1.072 0.076 RESID 99 (P): ----- -0.102 1.554 -0.163 1.133 ----- RESID 100 (R): 3.866 0.148 ----- -2.489 -4.521 1.764 RESID 101 (G): 6.850 ----- 0.400 1.343 ----- -1.816 RESID 102 (S): 0.892 -0.200 1.639 0.529 -0.514 0.950 RESID 103 (D): 1.814 -0.332 1.616 0.529 -5.469 -0.722 RESID 104 (I): 4.868 -0.747 -4.701 0.659 1.186 -0.857 RESID 105 (A): -9.288 -2.168 -1.160 -4.142 -1.529 -0.739 RESID 106 (G): -3.560 ----- -1.729 ----- ----- -1.498 RESID 107 (T): -0.267 0.137 1.129 -0.165 -0.216 0.461 RESID 108 (T): -10.801 0.069 -1.558 -2.584 -0.630 -1.034 RESID 109 (S): -6.024 0.677 -0.318 -5.891 1.868 -0.854 RESID 110 (T): -6.551 -0.090 0.431 -1.674 -0.769 0.364 RESID 111 (L): -2.593 0.119 -0.734 -1.724 -0.841 -0.077 RESID 112 (Q): -3.373 0.034 1.455 0.674 0.347 -0.878 RESID 113 (E): -0.207 -0.532 -1.952 ----- ----- -0.650 RESID 114 (Q): -2.968 0.090 0.182 -0.709 0.996 -0.748 RESID 115 (I): -2.111 0.133 1.242 -1.880 0.391 0.186 RESID 116 (G): 12.153 ----- -0.192 1.594 ----- -0.046 RESID 117 (W): -2.215 -0.035 -0.090 3.041 -2.259 0.363 RESID 118 (M): -0.048 -0.237 -0.587 0.907 -2.467 0.356 RESID 119 (T): -5.335 0.319 -1.813 -3.131 0.444 -0.356 RESID 120 (H): 1.866 -0.477 -2.446 0.933 ----- -0.766 RESID 121 (N): -0.774 0.077 ----- -2.869 0.601 -0.952 RESID 122 (P): ----- ----- ----- ----- 1.857 ----- RESID 123 (P): ----- 0.069 0.394 0.282 0.554 ----- RESID 124 (I): -3.145 -0.198 ----- 1.175 0.479 0.594 RESID 125 (P): ----- -0.135 -0.239 -0.455 1.895 ----- RESID 126 (V): -10.163 -0.324 -1.065 0.282 -2.438 0.536 RESID 127 (G): -1.351 ----- ----- -0.319 ----- -0.406 RESID 128 (E): -0.892 0.104 0.650 -1.107 -0.202 -1.296 RESID 129 (I): 5.619 -0.047 -1.060 1.737 2.108 1.026 RESID 130 (Y): -6.064 -0.411 1.174 ----- ----- -0.055 RESID 131 (K): -1.347 -0.190 -1.283 1.348 0.313 -0.755 RESID 132 (R): -3.244 0.116 ----- -1.223 -0.782 -0.113 RESID 133 (W): 1.587 0.210 -0.813 -0.129 -0.847 0.137 RESID 134 (I): 0.549 0.071 0.032 0.430 0.922 0.007 RESID 135 (I): 1.448 -0.223 0.312 1.951 1.721 0.410 RESID 136 (L): 0.432 0.327 1.419 0.110 -0.196 0.072 RESID 137 (G): 1.454 ----- -0.411 -2.213 ----- -0.243 RESID 138 (L): -1.932 0.021 0.327 1.433 -0.310 1.499 RESID 139 (N): -1.462 0.054 -0.177 1.474 0.177 0.184 RESID 140 (K): -1.328 0.131 -1.293 -0.047 0.136 0.070 RESID 141 (I): 0.714 0.135 0.574 0.557 -0.090 -0.543 RESID 142 (V): 0.371 1.073 1.561 -0.934 -0.054 0.726 RESID 143 (R): -1.228 0.162 -0.468 -0.173 ----- -0.190 RESID 144 (M): -2.217 0.022 -0.356 -0.765 0.228 0.197 RESID 145 (Y): 4.454 -0.187 1.034 2.506 1.042 0.954 RESID 146 (S): 1.892 -0.149 ----- 0.120 -2.588 0.305 RESID 147 (P): ----- -0.414 -0.785 -1.425 -1.089 ----- RESID 148 (T): 4.619 0.197 -2.578 -3.003 0.913 0.105 RESID 149 (S): -1.493 0.309 1.942 -3.901 1.311 0.649 RESID 150 (I): 1.255 0.365 0.360 -3.102 3.297 0.061 RESID 151 (L): 0.048 -0.345 0.042 -0.555 -0.681 -0.357 RESID 152 (D): -3.960 0.177 -1.184 -2.574 -0.967 -0.353 RESID 153 (I): -0.933 0.034 -1.117 -1.953 -1.326 -0.103 RESID 154 (R): -1.492 -0.164 0.602 -0.186 -3.234 0.345 RESID 155 (Q): 4.615 -0.141 1.856 -0.816 -2.519 -0.091 RESID 156 (G): 5.302 ----- ----- 0.500 ----- 1.136 RESID 157 (P): ----- 0.005 0.730 0.882 -1.512 ----- RESID 158 (K): -1.883 0.106 -0.804 -3.149 -1.374 0.005 RESID 159 (E): 9.635 -0.181 ----- 2.238 1.308 -0.774 RESID 160 (P): ----- -0.015 -0.170 ----- ----- ----- RESID 161 (F): 5.690 0.222 -0.654 -0.505 -0.749 0.361 RESID 162 (R): -2.800 -0.163 -0.549 0.987 0.125 0.364 RESID 163 (D): -1.737 -0.172 0.154 -0.696 -1.236 -0.848 RESID 164 (Y): 2.748 0.345 -0.002 -3.916 -0.810 -0.652 RESID 165 (V): 1.348 -0.273 1.212 1.528 0.022 0.275 RESID 166 (D): -2.484 0.509 -1.767 0.170 -0.462 0.075 RESID 167 (R): 1.447 0.140 -2.041 2.142 0.764 0.343 RESID 168 (F): 1.112 -0.134 0.305 -0.491 -1.880 1.549 RESID 169 (Y): 0.720 -0.245 -1.821 2.699 -0.338 0.777 RESID 170 (K): 0.594 -0.069 -2.657 0.133 -0.125 1.188 RESID 171 (T): 1.127 -0.008 3.024 0.647 -0.961 -0.075 RESID 172 (L): 1.212 -0.268 -0.797 -0.041 -0.660 0.443 RESID 173 (R): -1.116 0.019 -0.377 -0.371 -0.935 -0.320 RESID 174 (A): -0.223 0.056 -2.074 -1.355 -1.161 -0.213 RESID 175 (E): 0.937 -0.232 0.112 -0.165 -1.626 -0.005 RESID 176 (Q): -2.406 -0.303 4.702 -0.500 -1.801 0.132 RESID 177 (A): -5.182 -0.273 1.271 1.189 -1.330 -0.404 RESID 178 (S): -0.399 -0.327 0.980 -0.482 -1.042 0.113 RESID 179 (Q): -2.537 -0.348 2.180 -0.124 -1.756 0.218 RESID 180 (E): 1.184 -0.283 0.358 0.611 -1.445 0.001 RESID 181 (V): 2.292 -0.039 1.126 -1.942 0.041 -0.169 RESID 182 (K): 0.392 0.049 0.277 -1.859 0.309 -0.036 RESID 183 (N): 0.707 0.184 3.121 -2.180 -1.031 0.986 RESID 184 (A): 6.215 -0.409 -1.169 -0.007 -1.975 0.689 RESID 185 (A): -1.681 0.357 -3.452 -2.421 -1.140 -0.565 RESID 186 (T): -0.148 -0.206 3.889 -3.054 -0.528 -0.293 RESID 187 (E): -3.006 0.014 -0.800 -1.165 -1.200 -0.008 RESID 188 (T): -4.889 -0.217 -0.409 -2.384 -0.575 -0.993 RESID 189 (L): -1.234 -0.177 -1.856 -1.265 0.468 0.304 RESID 190 (L): -0.964 -0.092 -1.666 -0.167 -0.159 -0.524 RESID 191 (V): -1.024 -0.127 -0.367 0.018 0.086 -0.155 RESID 192 (Q): -2.178 -0.282 0.216 0.376 1.586 -0.159 RESID 193 (N): -2.486 0.191 5.754 -2.084 -1.349 -0.296 RESID 194 (A): 1.748 0.020 -0.539 -0.955 -0.875 -0.324 RESID 195 (N): 2.119 0.065 ----- -1.191 -2.482 0.738 RESID 196 (P): ----- -0.002 0.445 -0.077 -0.295 ----- RESID 197 (D): -4.484 -0.092 0.647 -1.204 0.905 -1.367 RESID 198 (C): -2.850 0.361 0.021 1.360 0.039 0.340 RESID 199 (K): 0.541 0.391 -1.991 -0.306 -0.469 1.741 RESID 200 (T): -2.765 -0.298 -0.649 -0.933 -0.472 -0.349 RESID 201 (I): 0.562 -0.221 -0.342 -0.160 -0.694 -0.479 RESID 202 (L): -3.007 -0.292 -0.425 -1.258 0.816 0.206 RESID 203 (K): -0.236 -0.099 -0.544 -0.765 -0.792 0.234 RESID 204 (A): -2.206 -0.085 -0.113 -0.678 -1.349 -0.331 RESID 205 (L): -1.620 -0.121 1.191 0.625 -1.492 -0.258 RESID 206 (G): -2.807 ----- ----- -0.204 ----- -0.206 RESID 207 (P): ----- -0.019 0.367 -0.091 -1.598 ----- RESID 208 (G): 2.875 ----- ----- -0.534 ----- 0.081 RESID 209 (A): 0.899 0.105 0.359 -0.005 -1.433 -0.596 RESID 210 (T): -5.327 -0.049 -0.965 -1.878 0.850 0.136 RESID 211 (L): -4.225 0.279 0.393 -1.384 -1.741 0.008 RESID 212 (E): -0.126 -0.024 2.325 0.148 -0.778 -0.443 RESID 213 (E): 0.556 -0.234 0.988 -0.414 -0.184 -0.085 RESID 214 (M): -0.140 0.000 -1.250 -0.066 -0.509 -0.024 RESID 215 (M): -2.828 -0.096 -3.769 -0.156 -0.112 0.300 RESID 216 (T): 0.294 -0.180 -0.078 -1.677 -0.833 0.422 RESID 217 (A): -1.644 0.071 0.749 -0.866 0.093 -0.271 RESID 218 (C): -7.521 0.288 -1.414 -3.510 0.421 -0.803 RESID 219 (Q): 3.246 -0.066 -1.388 -0.037 -0.669 -0.499 RESID 220 (G): 1.476 ----- 2.890 -0.456 ----- 0.751 RESID 221 (V): -1.110 0.157 0.534 -1.411 -2.079 -0.080 RESID 222 (G): -0.327 ----- 0.299 -1.682 ----- 0.033 RESID 223 (G): -1.957 ----- ----- -2.389 ----- -0.650 RESID 224 (P): ----- 0.012 0.052 -0.339 -1.198 ----- RESID 225 (G): -0.379 ----- 0.051 -1.000 ----- 0.664 RESID 226 (H): -0.597 0.163 -1.299 -1.497 -0.957 0.034 RESID 227 (K): -4.704 0.083 0.242 -0.641 -2.654 0.478 RESID 228 (A): 2.209 -0.049 -0.226 -1.126 -1.450 -0.000 RESID 229 (R): -0.048 0.108 0.310 -1.366 -2.849 -0.129 RESID 230 (V): 1.051 -0.198 -1.834 1.345 -1.917 -0.120 DATA CS_STAT_INFO N RMS: 3.068 ppm Count: 212 Average Difference: 0.283 +/- 3.062 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 246 Average Difference: 0.028 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 1.393 ppm Count: 206 Average Difference: 0.052 +/- 1.396 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 224 Average Difference: 0.357 +/- 1.382 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 205 Average Difference: 0.533 +/- 1.437 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 212 Average Difference: 0.009 +/- 0.547 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.531 -0.030 RESID 1 (P): C 171.754 171.754 175.320 -3.566 RESID 1 (P): CA 62.489 62.489 63.246 -0.757 RESID 1 (P): CB 32.607 32.607 31.444 1.163 RESID 2 (I): N 121.989 121.989 125.092 -3.103 RESID 2 (I): HA 4.387 4.387 4.264 0.123 RESID 2 (I): C 174.929 174.929 175.509 -0.580 RESID 2 (I): CA 59.560 59.560 60.298 -0.738 RESID 2 (I): CB 38.315 38.315 41.251 -2.936 RESID 2 (I): H 8.832 8.832 8.179 0.653 RESID 3 (V): N 123.864 123.864 124.407 -0.543 RESID 3 (V): HA 4.064 4.064 4.685 -0.621 RESID 3 (V): C 173.385 173.385 174.314 -0.929 RESID 3 (V): CA 61.317 61.317 59.585 1.732 RESID 3 (V): CB 32.457 32.457 34.752 -2.295 RESID 3 (V): H 8.918 8.918 8.744 0.174 RESID 4 (Q): N 121.989 121.989 119.429 2.560 RESID 4 (Q): HA 4.505 4.505 4.720 -0.215 RESID 4 (Q): C 176.740 176.740 175.277 1.463 RESID 4 (Q): CA 55.302 55.302 54.798 0.504 RESID 4 (Q): CB 30.993 30.993 30.963 0.030 RESID 4 (Q): H 8.308 8.308 8.386 -0.078 RESID 5 (N): N 124.877 124.877 120.964 3.913 RESID 5 (N): HA 4.695 4.695 4.697 -0.002 RESID 5 (N): C 174.036 174.036 177.067 -3.031 RESID 5 (N): CA 54.288 54.288 53.363 0.925 RESID 5 (N): CB 38.901 38.901 40.106 -1.205 RESID 5 (N): H 8.909 8.909 8.621 0.288 RESID 6 (L): N 119.252 119.252 119.000 0.252 RESID 6 (L): HA 4.089 4.089 4.186 -0.097 RESID 6 (L): C 178.005 178.005 177.888 0.117 RESID 6 (L): CA 56.045 56.045 57.127 -1.082 RESID 6 (L): CB 42.122 42.122 41.739 0.383 RESID 6 (L): H 8.160 8.160 8.541 -0.381 RESID 7 (Q): N 115.736 115.736 118.058 -2.322 RESID 7 (Q): HA 4.318 4.318 4.212 0.106 RESID 7 (Q): C 176.045 176.045 176.930 -0.885 RESID 7 (Q): CA 54.874 54.874 56.211 -1.337 RESID 7 (Q): CB 29.659 29.659 29.254 0.405 RESID 7 (Q): H 7.486 7.486 8.240 -0.754 RESID 8 (G): N 108.002 108.002 106.861 1.141 RESID 8 (G): C 174.160 174.160 173.294 0.866 RESID 8 (G): CA 44.916 44.916 44.784 0.132 RESID 8 (G): H 8.025 8.025 7.619 0.406 RESID 9 (Q): N 119.955 119.955 120.247 -0.292 RESID 9 (Q): HA 4.218 4.218 4.425 -0.207 RESID 9 (Q): C 175.847 175.847 175.289 0.558 RESID 9 (Q): CA 55.269 55.269 54.567 0.702 RESID 9 (Q): CB 28.514 28.514 28.848 -0.334 RESID 9 (Q): H 8.130 8.130 8.089 0.041 RESID 10 (M): N 121.713 121.713 127.035 -5.322 RESID 10 (M): HA 4.586 4.586 4.440 0.146 RESID 10 (M): C 174.086 174.086 175.823 -1.737 RESID 10 (M): CA 54.957 54.957 55.770 -0.813 RESID 10 (M): CB 31.443 31.443 31.949 -0.506 RESID 10 (M): H 8.321 8.321 8.835 -0.514 RESID 11 (V): N 120.225 120.225 119.501 0.724 RESID 11 (V): HA 3.999 3.999 4.592 -0.593 RESID 11 (V): C 174.259 174.259 174.092 0.167 RESID 11 (V): CA 62.489 62.489 60.062 2.426 RESID 11 (V): CB 32.158 32.158 33.705 -1.547 RESID 11 (V): H 8.824 8.824 8.651 0.173 RESID 12 (H): N 121.364 121.364 126.031 -4.667 RESID 12 (H): HA 4.584 4.584 4.585 -0.001 RESID 12 (H): C 174.259 174.259 174.187 0.072 RESID 12 (H): CA 54.716 54.716 55.907 -1.191 RESID 12 (H): CB 29.235 29.235 31.090 -1.855 RESID 12 (H): H 8.695 8.695 8.797 -0.102 RESID 13 (Q): N 125.114 125.114 124.869 0.245 RESID 13 (Q): HA 4.252 4.252 4.182 0.070 RESID 13 (Q): C 173.589 173.589 174.288 -0.699 RESID 13 (Q): CA 54.288 54.288 54.076 0.212 RESID 13 (Q): CB 31.221 31.221 30.631 0.590 RESID 13 (Q): H 7.904 7.904 8.034 -0.130 RESID 14 (A): N 126.283 126.283 127.553 -1.270 RESID 14 (A): HA 4.368 4.368 4.161 0.207 RESID 14 (A): C 177.484 177.484 177.539 -0.055 RESID 14 (A): CA 53.116 53.116 52.449 0.667 RESID 14 (A): CB 17.813 17.813 19.458 -1.645 RESID 14 (A): H 8.227 8.227 8.217 0.010 RESID 15 (I): N 122.416 122.416 123.117 -0.701 RESID 15 (I): HA 4.136 4.136 3.945 0.191 RESID 15 (I): C 174.433 174.433 176.573 -2.140 RESID 15 (I): CA 60.146 60.146 61.715 -1.569 RESID 15 (I): CB 38.461 38.461 38.881 -0.420 RESID 15 (I): H 7.957 7.957 8.248 -0.291 RESID 16 (S): N 124.174 124.174 121.854 2.320 RESID 16 (S): HA 4.700 4.700 4.795 -0.095 RESID 16 (S): CA 55.888 55.888 55.851 0.037 RESID 16 (S): CB 63.732 63.732 64.012 -0.280 RESID 16 (S): H 8.279 8.279 8.226 0.053 RESID 17 (P): HA 4.195 4.195 4.387 -0.192 RESID 17 (P): C 178.303 178.303 178.433 -0.130 RESID 17 (P): CA 64.841 64.841 65.033 -0.192 RESID 17 (P): CB 31.427 31.427 31.989 -0.562 RESID 18 (R): N 116.439 116.439 118.288 -1.849 RESID 18 (R): HA 4.060 4.060 4.044 0.016 RESID 18 (R): C 179.369 179.369 178.760 0.609 RESID 18 (R): CA 58.393 58.393 60.079 -1.686 RESID 18 (R): CB 28.357 28.357 29.318 -0.961 RESID 18 (R): H 7.790 7.790 8.698 -0.908 RESID 19 (T): N 120.307 120.307 116.270 4.037 RESID 19 (T): HA 3.903 3.903 3.904 -0.001 RESID 19 (T): C 176.715 176.715 176.515 0.200 RESID 19 (T): CA 64.246 64.246 65.913 -1.667 RESID 19 (T): CB 68.944 68.944 68.186 0.758 RESID 19 (T): H 7.685 7.685 7.591 0.094 RESID 20 (L): N 120.658 120.658 120.979 -0.321 RESID 20 (L): HA 3.986 3.986 3.717 0.269 RESID 20 (L): C 178.476 178.476 178.991 -0.515 RESID 20 (L): CA 58.388 58.388 58.164 0.224 RESID 20 (L): CB 40.658 40.658 41.309 -0.651 RESID 20 (L): H 8.049 8.049 7.318 0.731 RESID 21 (N): N 116.088 116.088 117.219 -1.131 RESID 21 (N): HA 4.221 4.221 4.459 -0.238 RESID 21 (N): C 175.673 175.673 177.614 -1.941 RESID 21 (N): CA 55.595 55.595 56.706 -1.111 RESID 21 (N): CB 40.230 40.230 38.592 1.638 RESID 21 (N): H 8.511 8.511 8.283 0.228 RESID 22 (A): N 121.676 121.676 123.247 -1.571 RESID 22 (A): HA 4.134 4.134 4.171 -0.037 RESID 22 (A): C 179.741 179.741 179.670 0.071 RESID 22 (A): CA 55.459 55.459 55.005 0.454 RESID 22 (A): CB 17.944 17.944 18.238 -0.294 RESID 22 (A): H 7.699 7.699 8.471 -0.772 RESID 23 (W): N 120.427 120.427 117.165 3.262 RESID 23 (W): HA 4.656 4.656 4.373 0.283 RESID 23 (W): C 175.748 175.748 177.872 -2.124 RESID 23 (W): CA 57.803 57.803 59.311 -1.508 RESID 23 (W): CB 29.821 29.821 29.970 -0.149 RESID 23 (W): H 8.047 8.047 8.338 -0.291 RESID 24 (V): N 118.864 118.864 119.982 -1.118 RESID 24 (V): HA 3.069 3.069 3.689 -0.620 RESID 24 (V): C 178.055 178.055 178.043 0.012 RESID 24 (V): CA 66.708 66.708 66.312 0.396 RESID 24 (V): CB 32.615 32.615 31.834 0.782 RESID 24 (V): H 8.458 8.458 7.805 0.653 RESID 25 (K): N 115.739 115.739 120.421 -4.682 RESID 25 (K): HA 3.967 3.967 4.036 -0.069 RESID 25 (K): C 178.575 178.575 179.227 -0.652 RESID 25 (K): CA 59.110 59.110 59.730 -0.620 RESID 25 (K): CB 30.272 30.272 31.979 -1.707 RESID 25 (K): H 7.628 7.628 7.936 -0.308 RESID 26 (V): N 118.900 118.900 120.590 -1.690 RESID 26 (V): HA 3.820 3.820 3.647 0.173 RESID 26 (V): C 177.236 177.236 177.422 -0.186 RESID 26 (V): CA 64.832 64.832 66.276 -1.444 RESID 26 (V): CB 30.841 30.841 32.084 -1.243 RESID 26 (V): H 7.537 7.537 7.770 -0.233 RESID 27 (V): N 119.604 119.604 118.655 0.949 RESID 27 (V): HA 2.972 2.972 3.389 -0.417 RESID 27 (V): C 179.196 179.196 177.352 1.844 RESID 27 (V): CA 65.553 65.553 66.097 -0.544 RESID 27 (V): CB 30.254 30.254 31.422 -1.168 RESID 27 (V): H 7.298 7.298 7.480 -0.182 RESID 28 (E): N 119.829 119.829 116.707 3.122 RESID 28 (E): HA 4.024 4.024 4.166 -0.142 RESID 28 (E): C 178.030 178.030 177.659 0.371 RESID 28 (E): CA 58.974 58.974 58.248 0.726 RESID 28 (E): CB 29.235 29.235 29.319 -0.084 RESID 28 (E): H 8.147 8.147 8.064 0.083 RESID 29 (E): N 116.088 116.088 121.140 -5.052 RESID 29 (E): HA 4.135 4.135 4.124 0.011 RESID 29 (E): C 178.427 178.427 177.675 0.752 RESID 29 (E): CA 57.645 57.645 58.073 -0.428 RESID 29 (E): CB 31.579 31.579 29.977 1.603 RESID 29 (E): H 7.864 7.864 7.535 0.329 RESID 30 (K): N 115.033 115.033 119.087 -4.054 RESID 30 (K): HA 4.168 4.168 4.453 -0.285 RESID 30 (K): C 176.566 176.566 174.832 1.734 RESID 30 (K): CA 56.048 56.048 53.962 2.086 RESID 30 (K): CB 31.871 31.871 32.467 -0.595 RESID 30 (K): H 8.473 8.473 7.784 0.689 RESID 31 (A): N 122.614 122.614 120.631 1.983 RESID 31 (A): HA 3.836 3.836 4.121 -0.285 RESID 31 (A): C 174.036 174.036 176.962 -2.926 RESID 31 (A): CA 50.773 50.773 53.039 -2.267 RESID 31 (A): CB 17.970 17.970 18.609 -0.639 RESID 31 (A): H 7.738 7.738 7.890 -0.152 RESID 32 (F): N 113.865 113.865 118.633 -4.768 RESID 32 (F): HA 4.503 4.503 4.670 -0.167 RESID 32 (F): C 174.507 174.507 175.970 -1.463 RESID 32 (F): CA 57.352 57.352 58.617 -1.265 RESID 32 (F): CB 37.875 37.875 40.139 -2.264 RESID 32 (F): H 7.142 7.142 8.611 -1.469 RESID 33 (S): N 114.177 114.177 113.377 0.800 RESID 33 (S): HA 4.717 4.717 4.715 0.002 RESID 33 (S): CA 56.181 56.181 56.986 -0.805 RESID 33 (S): CB 63.210 63.210 64.674 -1.464 RESID 33 (S): H 7.142 7.142 8.099 -0.957 RESID 34 (P): HA 4.268 4.268 4.559 -0.291 RESID 34 (P): C 176.765 176.765 176.112 0.653 RESID 34 (P): CA 65.427 65.427 64.113 1.314 RESID 34 (P): CB 31.427 31.427 31.917 -0.490 RESID 35 (E): N 116.435 116.435 117.076 -0.641 RESID 35 (E): HA 4.147 4.147 4.370 -0.223 RESID 35 (E): C 179.543 179.543 178.071 1.472 RESID 35 (E): CA 59.110 59.110 57.525 1.585 RESID 35 (E): CB 29.821 29.821 29.698 0.123 RESID 35 (E): H 8.257 8.257 8.718 -0.461 RESID 36 (V): N 117.143 117.143 120.612 -3.469 RESID 36 (V): HA 3.856 3.856 3.605 0.251 RESID 36 (V): C 178.699 178.699 177.274 1.425 RESID 36 (V): CA 65.846 65.846 65.447 0.399 RESID 36 (V): CB 31.286 31.286 31.349 -0.062 RESID 36 (V): H 8.243 8.243 7.421 0.822 RESID 37 (I): N 118.552 118.552 121.227 -2.675 RESID 37 (I): HA 3.965 3.965 3.856 0.109 RESID 37 (I): CA 66.003 66.003 65.606 0.397 RESID 37 (I): CB 41.537 41.537 34.680 6.857 RESID 37 (I): H 7.538 7.538 7.681 -0.143 RESID 38 (P): HA 4.446 4.446 4.317 0.129 RESID 38 (P): C 180.064 180.064 179.036 1.028 RESID 38 (P): CA 64.255 64.255 65.800 -1.545 RESID 38 (P): CB 30.254 30.254 31.359 -1.105 RESID 39 (M): N 115.427 115.427 118.498 -3.071 RESID 39 (M): HA 4.286 4.286 4.162 0.124 RESID 39 (M): C 175.624 175.624 178.624 -3.000 RESID 39 (M): CA 58.979 58.979 59.466 -0.487 RESID 39 (M): CB 32.013 32.013 32.731 -0.718 RESID 39 (M): H 7.038 7.038 7.709 -0.671 RESID 40 (F): N 121.364 121.364 118.177 3.187 RESID 40 (F): HA 4.404 4.404 4.462 -0.058 RESID 40 (F): C 178.675 178.675 178.350 0.325 RESID 40 (F): CA 61.910 61.910 60.021 1.889 RESID 40 (F): CB 43.151 43.151 38.301 4.849 RESID 40 (F): H 8.832 8.832 8.584 0.248 RESID 41 (S): N 113.865 113.865 115.106 -1.241 RESID 41 (S): HA 3.806 3.806 4.121 -0.315 RESID 41 (S): C 175.748 175.748 175.978 -0.230 RESID 41 (S): CA 62.038 62.038 61.843 0.195 RESID 41 (S): CB 61.317 61.317 63.361 -2.044 RESID 41 (S): H 8.314 8.314 7.903 0.411 RESID 42 (A): N 121.676 121.676 123.142 -1.466 RESID 42 (A): HA 4.036 4.036 4.123 -0.087 RESID 42 (A): C 180.386 180.386 180.318 0.068 RESID 42 (A): CA 55.459 55.459 54.833 0.626 RESID 42 (A): CB 17.520 17.520 18.793 -1.273 RESID 42 (A): H 7.705 7.705 8.045 -0.340 RESID 43 (L): N 116.439 116.439 118.900 -2.461 RESID 43 (L): HA 4.102 4.102 4.202 -0.100 RESID 43 (L): C 176.393 176.393 178.587 -2.194 RESID 43 (L): CA 57.217 57.217 57.066 0.151 RESID 43 (L): CB 41.829 41.829 42.541 -0.712 RESID 43 (L): H 7.791 7.791 8.133 -0.342 RESID 44 (S): N 108.865 108.865 114.537 -5.672 RESID 44 (S): HA 3.986 3.986 4.706 -0.720 RESID 44 (S): C 174.656 174.656 174.249 0.407 RESID 44 (S): CA 58.974 58.974 57.239 1.734 RESID 44 (S): CB 63.082 63.082 63.010 0.072 RESID 44 (S): H 7.054 7.054 7.898 -0.844 RESID 45 (E): N 124.801 124.801 121.484 3.317 RESID 45 (E): HA 3.977 3.977 4.128 -0.151 RESID 45 (E): C 178.079 178.079 177.165 0.914 RESID 45 (E): CA 57.806 57.806 57.957 -0.151 RESID 45 (E): CB 28.496 28.496 29.485 -0.989 RESID 45 (E): H 7.027 7.027 7.348 -0.321 RESID 46 (G): N 114.559 114.559 112.977 1.582 RESID 46 (G): C 174.011 174.011 174.091 -0.080 RESID 46 (G): CA 45.344 45.344 44.708 0.636 RESID 46 (G): H 9.209 9.209 8.870 0.339 RESID 47 (A): N 119.177 119.177 123.631 -4.454 RESID 47 (A): HA 4.387 4.387 3.950 0.437 RESID 47 (A): C 178.055 178.055 175.967 2.088 RESID 47 (A): CA 52.373 52.373 52.151 0.222 RESID 47 (A): CB 18.556 18.556 17.544 1.012 RESID 47 (A): H 7.377 7.377 8.040 -0.663 RESID 48 (T): N 109.408 109.408 112.123 -2.715 RESID 48 (T): HA 4.336 4.336 4.254 0.082 RESID 48 (T): CA 59.560 59.560 59.400 0.161 RESID 48 (T): CB 66.221 66.221 68.530 -2.309 RESID 48 (T): H 8.681 8.681 7.913 0.768 RESID 49 (P): C 176.690 176.690 176.590 0.100 RESID 50 (Q): N 117.614 117.614 117.636 -0.022 RESID 50 (Q): HA 4.214 4.214 4.335 -0.121 RESID 50 (Q): C 178.749 178.749 177.171 1.578 RESID 50 (Q): CA 58.705 58.705 57.337 1.368 RESID 50 (Q): CB 28.410 28.410 29.387 -0.977 RESID 50 (Q): H 8.129 8.129 7.780 0.349 RESID 51 (D): N 119.604 119.604 120.401 -0.797 RESID 51 (D): HA 4.308 4.308 4.335 -0.027 RESID 51 (D): C 178.203 178.203 178.151 0.052 RESID 51 (D): CA 57.806 57.806 57.402 0.404 RESID 51 (D): CB 42.573 42.573 40.476 2.097 RESID 51 (D): H 7.833 7.833 8.288 -0.455 RESID 52 (L): N 119.802 119.802 118.244 1.558 RESID 52 (L): HA 4.255 4.255 4.165 0.090 RESID 52 (L): C 178.898 178.898 178.437 0.461 RESID 52 (L): CA 57.220 57.220 57.706 -0.486 RESID 52 (L): CB 41.987 41.987 41.581 0.406 RESID 52 (L): H 8.414 8.414 7.523 0.891 RESID 53 (N): N 117.846 117.846 115.443 2.403 RESID 53 (N): HA 4.650 4.650 4.753 -0.103 RESID 53 (N): C 178.030 178.030 177.131 0.899 RESID 53 (N): CA 57.001 57.001 55.801 1.200 RESID 53 (N): CB 37.143 37.143 38.753 -1.610 RESID 53 (N): H 8.406 8.406 8.301 0.105 RESID 54 (T): N 119.604 119.604 118.144 1.460 RESID 54 (T): HA 4.123 4.123 4.179 -0.056 RESID 54 (T): C 178.055 178.055 176.133 1.922 RESID 54 (T): CA 66.825 66.825 67.076 -0.251 RESID 54 (T): CB 68.387 68.387 69.067 -0.680 RESID 54 (T): H 8.397 8.397 7.986 0.411 RESID 55 (M): N 121.361 121.361 119.154 2.207 RESID 55 (M): HA 4.042 4.042 4.118 -0.076 RESID 55 (M): CA 60.146 60.146 59.416 0.730 RESID 55 (M): CB 32.599 32.599 31.992 0.607 RESID 55 (M): H 8.320 8.320 8.030 0.290 RESID 56 (L): N 120.658 120.658 117.991 2.667 RESID 56 (L): HA 4.403 4.403 4.231 0.172 RESID 56 (L): C 178.948 178.948 179.696 -0.748 RESID 56 (L): CA 58.231 58.231 56.685 1.546 RESID 56 (L): CB 41.244 41.244 41.330 -0.086 RESID 56 (L): H 8.422 8.422 7.683 0.739 RESID 57 (N): N 115.427 115.427 118.211 -2.784 RESID 57 (N): HA 4.567 4.567 4.578 -0.011 RESID 57 (N): C 176.814 176.814 176.898 -0.084 RESID 57 (N): CA 55.009 55.009 56.262 -1.253 RESID 57 (N): CB 38.022 38.022 39.236 -1.214 RESID 57 (N): H 8.496 8.496 7.946 0.550 RESID 58 (T): N 111.517 111.517 115.243 -3.726 RESID 58 (T): HA 4.149 4.149 4.440 -0.291 RESID 58 (T): C 174.358 174.358 174.314 0.044 RESID 58 (T): CA 64.381 64.381 62.290 2.091 RESID 58 (T): CB 68.775 68.775 68.359 0.416 RESID 58 (T): H 7.516 7.516 8.364 -0.848 RESID 59 (V): N 119.955 119.955 120.137 -0.182 RESID 59 (V): HA 3.893 3.893 4.172 -0.279 RESID 59 (V): C 175.822 175.822 176.661 -0.839 RESID 59 (V): CA 62.624 62.624 63.507 -0.883 RESID 59 (V): CB 30.993 30.993 32.349 -1.356 RESID 59 (V): H 7.291 7.291 7.596 -0.305 RESID 60 (G): N 114.330 114.330 108.951 5.379 RESID 60 (G): CA 44.910 44.910 45.119 -0.209 RESID 60 (G): H 8.318 8.318 7.967 0.351 RESID 61 (G): N 108.705 108.705 110.432 -1.727 RESID 61 (G): C 174.706 174.706 173.938 0.768 RESID 61 (G): CA 45.496 45.496 44.806 0.690 RESID 61 (G): H 8.290 8.290 8.067 0.223 RESID 62 (H): N 118.549 118.549 121.255 -2.706 RESID 62 (H): HA 4.636 4.636 4.856 -0.220 RESID 62 (H): C 175.078 175.078 175.335 -0.257 RESID 62 (H): CA 55.302 55.302 53.733 1.569 RESID 62 (H): CB 28.064 28.064 28.176 -0.112 RESID 62 (H): H 8.147 8.147 8.423 -0.276 RESID 63 (Q): N 119.604 119.604 124.131 -4.527 RESID 63 (Q): HA 4.184 4.184 3.969 0.215 RESID 63 (Q): C 178.352 178.352 176.802 1.550 RESID 63 (Q): CA 59.642 59.642 59.188 0.454 RESID 63 (Q): CB 28.098 28.098 27.706 0.392 RESID 63 (Q): H 8.405 8.405 8.137 0.268 RESID 64 (A): N 121.364 121.364 121.723 -0.359 RESID 64 (A): HA 4.097 4.097 4.014 0.083 RESID 64 (A): C 180.486 180.486 179.187 1.299 RESID 64 (A): CA 54.716 54.716 54.731 -0.015 RESID 64 (A): CB 17.813 17.813 17.913 -0.101 RESID 64 (A): H 8.690 8.690 8.496 0.194 RESID 65 (A): N 121.676 121.676 121.492 0.184 RESID 65 (A): HA 3.938 3.938 3.955 -0.017 RESID 65 (A): C 179.196 179.196 179.660 -0.464 RESID 65 (A): CA 54.288 54.288 54.719 -0.431 RESID 65 (A): CB 18.399 18.399 18.478 -0.079 RESID 65 (A): H 7.954 7.954 7.706 0.248 RESID 66 (M): N 116.791 116.791 117.774 -0.983 RESID 66 (M): HA 4.277 4.277 4.113 0.164 RESID 66 (M): C 178.278 178.278 178.895 -0.617 RESID 66 (M): CA 55.894 55.894 58.079 -2.185 RESID 66 (M): CB 30.284 30.284 31.351 -1.067 RESID 66 (M): H 8.238 8.238 8.378 -0.140 RESID 67 (Q): N 119.955 119.955 118.918 1.037 RESID 67 (Q): HA 4.053 4.053 4.024 0.029 RESID 67 (Q): C 179.369 179.369 178.608 0.761 RESID 67 (Q): CA 58.705 58.705 59.043 -0.338 RESID 67 (Q): CB 27.473 27.473 28.598 -1.125 RESID 67 (Q): H 8.395 8.395 8.221 0.174 RESID 68 (M): N 119.955 119.955 118.817 1.138 RESID 68 (M): HA 4.198 4.198 4.128 0.070 RESID 68 (M): CA 58.393 58.393 58.417 -0.024 RESID 68 (M): CB 31.443 31.443 32.218 -0.775 RESID 68 (M): H 7.684 7.684 7.914 -0.230 RESID 69 (L): N 122.926 122.926 121.888 1.038 RESID 69 (L): HA 3.820 3.820 3.999 -0.179 RESID 69 (L): C 178.303 178.303 177.916 0.387 RESID 69 (L): CA 58.817 58.817 58.690 0.127 RESID 69 (L): CB 41.244 41.244 41.332 -0.088 RESID 69 (L): H 8.385 8.385 8.396 -0.011 RESID 70 (K): N 118.900 118.900 119.325 -0.425 RESID 70 (K): HA 3.968 3.968 3.827 0.141 RESID 70 (K): C 178.303 178.303 178.778 -0.475 RESID 70 (K): CA 59.402 59.402 59.714 -0.312 RESID 70 (K): CB 31.871 31.871 31.864 0.007 RESID 70 (K): H 8.408 8.408 8.093 0.315 RESID 71 (E): N 118.549 118.549 118.730 -0.181 RESID 71 (E): HA 4.075 4.075 4.130 -0.055 RESID 71 (E): C 179.344 179.344 179.134 0.210 RESID 71 (E): CA 59.110 59.110 59.145 -0.035 RESID 71 (E): CB 28.357 28.357 29.095 -0.738 RESID 71 (E): H 8.146 8.146 8.030 0.116 RESID 72 (T): N 117.494 117.494 116.709 0.785 RESID 72 (T): HA 4.019 4.019 4.272 -0.253 RESID 72 (T): C 176.789 176.789 176.823 -0.034 RESID 72 (T): CA 66.589 66.589 66.689 -0.100 RESID 72 (T): CB 69.068 69.068 68.567 0.501 RESID 72 (T): H 7.792 7.792 7.965 -0.173 RESID 73 (I): N 121.364 121.364 121.208 0.156 RESID 73 (I): HA 3.542 3.542 3.457 0.085 RESID 73 (I): C 176.938 176.938 177.517 -0.579 RESID 73 (I): CA 61.390 61.390 64.914 -3.524 RESID 73 (I): CB 37.143 37.143 37.125 0.018 RESID 73 (I): H 8.314 8.314 8.468 -0.154 RESID 74 (N): N 115.739 115.739 118.608 -2.869 RESID 74 (N): HA 4.052 4.052 4.378 -0.326 RESID 74 (N): C 178.253 178.253 177.424 0.829 RESID 74 (N): CA 56.631 56.631 56.941 -0.310 RESID 74 (N): CB 37.802 37.802 38.608 -0.806 RESID 74 (N): H 8.521 8.521 8.284 0.237 RESID 75 (E): N 121.972 121.972 119.490 2.482 RESID 75 (E): HA 4.088 4.088 3.984 0.104 RESID 75 (E): C 178.724 178.724 178.697 0.027 RESID 75 (E): CA 59.110 59.110 59.477 -0.367 RESID 75 (E): CB 28.586 28.586 29.254 -0.668 RESID 75 (E): H 7.860 7.860 8.277 -0.417 RESID 76 (E): N 121.051 121.051 119.699 1.352 RESID 76 (E): HA 4.504 4.504 4.016 0.488 RESID 76 (E): C 178.600 178.600 178.555 0.045 RESID 76 (E): CA 57.806 57.806 58.613 -0.807 RESID 76 (E): CB 30.272 30.272 28.497 1.775 RESID 76 (E): H 8.291 8.291 7.787 0.504 RESID 77 (A): N 122.614 122.614 121.150 1.464 RESID 77 (A): HA 3.822 3.822 4.112 -0.290 RESID 77 (A): C 178.724 178.724 179.603 -0.879 RESID 77 (A): CA 53.702 53.702 54.733 -1.031 RESID 77 (A): CB 16.799 16.799 18.174 -1.375 RESID 77 (A): H 8.253 8.253 7.798 0.455 RESID 78 (A): N 118.900 118.900 121.440 -2.540 RESID 78 (A): HA 4.275 4.275 4.046 0.229 RESID 78 (A): C 180.585 180.585 179.691 0.894 RESID 78 (A): CA 53.838 53.838 55.145 -1.307 RESID 78 (A): CB 18.556 18.556 18.413 0.143 RESID 78 (A): H 7.579 7.579 8.111 -0.532 RESID 79 (E): N 122.416 122.416 118.359 4.057 RESID 79 (E): HA 4.119 4.119 4.041 0.078 RESID 79 (E): C 176.268 176.268 178.575 -2.307 RESID 79 (E): CA 58.524 58.524 58.747 -0.223 RESID 79 (E): CB 28.650 28.650 29.281 -0.631 RESID 79 (E): H 7.879 7.879 8.116 -0.237 RESID 80 (W): N 122.416 122.416 123.314 -0.898 RESID 80 (W): HA 4.184 4.184 4.319 -0.135 RESID 80 (W): C 179.517 179.517 177.399 2.118 RESID 80 (W): CA 61.160 61.160 60.895 0.265 RESID 80 (W): H 8.279 8.279 8.169 0.110 RESID 81 (D): N 119.489 119.489 119.827 -0.338 RESID 81 (D): HA 4.385 4.385 4.353 0.032 RESID 81 (D): C 178.774 178.774 177.653 1.121 RESID 81 (D): CA 57.059 57.059 57.105 -0.046 RESID 81 (D): CB 40.230 40.230 41.263 -1.033 RESID 81 (D): H 8.140 8.140 8.355 -0.215 RESID 82 (R): N 119.252 119.252 119.245 0.007 RESID 82 (R): HA 3.986 3.986 4.158 -0.172 RESID 82 (R): C 178.005 178.005 177.925 0.080 RESID 82 (R): CA 58.817 58.817 58.681 0.137 RESID 82 (R): CB 30.407 30.407 30.318 0.089 RESID 82 (R): H 7.836 7.836 7.622 0.214 RESID 83 (L): N 118.239 118.239 115.865 2.374 RESID 83 (L): HA 3.903 3.903 4.308 -0.405 RESID 83 (L): C 175.723 175.723 177.185 -1.462 RESID 83 (L): CA 55.461 55.461 56.751 -1.290 RESID 83 (L): CB 42.122 42.122 42.630 -0.508 RESID 83 (L): H 7.548 7.548 7.733 -0.185 RESID 84 (H): N 117.143 117.143 118.790 -1.647 RESID 84 (H): HA 4.717 4.717 4.829 -0.112 RESID 84 (H): CA 52.666 52.666 52.089 0.577 RESID 84 (H): CB 26.737 26.737 29.032 -2.295 RESID 84 (H): H 7.790 7.790 7.801 -0.011 RESID 85 (P): HA 4.484 4.484 4.523 -0.039 RESID 85 (P): C 177.385 177.385 176.202 1.183 RESID 85 (P): CA 63.082 63.082 62.963 0.119 RESID 85 (P): CB 31.427 31.427 32.288 -0.861 RESID 86 (V): N 120.114 120.114 119.297 0.817 RESID 86 (V): HA 3.979 3.979 4.466 -0.487 RESID 86 (V): C 176.194 176.194 174.854 1.340 RESID 86 (V): CA 61.745 61.745 59.827 1.918 RESID 86 (V): CB 32.164 32.164 34.382 -2.218 RESID 86 (V): H 8.153 8.153 7.728 0.425 RESID 87 (H): N 124.489 124.489 118.484 6.005 RESID 87 (H): HA 4.584 4.584 5.034 -0.450 RESID 87 (H): C 174.110 174.110 174.243 -0.133 RESID 87 (H): CA 55.009 55.009 55.115 -0.106 RESID 87 (H): CB 28.357 28.357 31.313 -2.956 RESID 87 (H): H 8.904 8.904 8.465 0.439 RESID 88 (A): N 126.988 126.988 125.663 1.325 RESID 88 (A): HA 4.302 4.302 4.250 0.052 RESID 88 (A): C 177.360 177.360 176.666 0.694 RESID 88 (A): CA 51.202 51.202 51.718 -0.516 RESID 88 (A): CB 18.399 18.399 19.489 -1.090 RESID 88 (A): H 8.474 8.474 8.356 0.118 RESID 89 (G): N 108.584 108.584 106.571 2.013 RESID 89 (G): CA 44.323 44.323 44.944 -0.620 RESID 89 (G): H 8.023 8.023 8.294 -0.271 RESID 90 (P): HA 4.491 4.491 4.673 -0.182 RESID 90 (P): C 176.616 176.616 176.005 0.611 RESID 90 (P): CA 62.917 62.917 62.554 0.363 RESID 90 (P): CB 32.164 32.164 32.910 -0.746 RESID 91 (I): N 121.361 121.361 118.827 2.534 RESID 91 (I): HA 4.163 4.163 4.323 -0.160 RESID 91 (I): C 175.624 175.624 174.603 1.021 RESID 91 (I): CA 59.402 59.402 60.205 -0.803 RESID 91 (I): CB 38.608 38.608 39.413 -0.805 RESID 91 (I): H 8.171 8.171 8.217 -0.046 RESID 92 (A): N 130.113 130.113 132.078 -1.965 RESID 92 (A): HA 4.451 4.451 4.921 -0.470 RESID 92 (A): CA 50.773 50.773 48.904 1.869 RESID 92 (A): CB 16.349 16.349 19.196 -2.847 RESID 92 (A): H 8.306 8.306 8.669 -0.363 RESID 93 (P): HA 4.366 4.366 4.386 -0.020 RESID 93 (P): C 178.055 178.055 177.098 0.957 RESID 93 (P): CA 63.503 63.503 64.015 -0.512 RESID 93 (P): CB 30.407 30.407 30.792 -0.385 RESID 94 (G): N 111.052 111.052 113.565 -2.513 RESID 94 (G): C 174.036 174.036 173.889 0.147 RESID 94 (G): CA 45.051 45.051 44.965 0.086 RESID 94 (G): H 8.653 8.653 8.720 -0.067 RESID 95 (Q): N 119.177 119.177 117.426 1.751 RESID 95 (Q): HA 4.484 4.484 4.654 -0.170 RESID 95 (Q): C 175.003 175.003 175.497 -0.494 RESID 95 (Q): CA 54.289 54.289 54.505 -0.216 RESID 95 (Q): CB 27.929 27.929 29.067 -1.138 RESID 95 (Q): H 7.775 7.775 7.643 0.132 RESID 96 (M): N 120.427 120.427 121.150 -0.723 RESID 96 (M): HA 4.368 4.368 4.276 0.092 RESID 96 (M): C 175.946 175.946 176.812 -0.866 RESID 96 (M): CA 54.289 54.289 56.681 -2.392 RESID 96 (M): CB 34.372 34.372 32.616 1.756 RESID 96 (M): H 8.408 8.408 8.233 0.175 RESID 97 (R): N 122.926 122.926 118.979 3.947 RESID 97 (R): HA 4.456 4.456 4.452 0.004 RESID 97 (R): C 174.706 174.706 175.670 -0.964 RESID 97 (R): CA 54.645 54.645 56.269 -1.624 RESID 97 (R): CB 30.272 30.272 31.316 -1.044 RESID 97 (R): H 8.694 8.694 8.515 0.179 RESID 98 (E): N 123.119 123.119 119.935 3.184 RESID 98 (E): HA 4.336 4.336 4.685 -0.349 RESID 98 (E): CA 53.838 53.838 53.894 -0.056 RESID 98 (E): CB 29.082 29.082 30.080 -0.998 RESID 98 (E): H 8.695 8.695 8.761 -0.066 RESID 99 (P): HA 4.190 4.190 4.433 -0.243 RESID 99 (P): C 177.186 177.186 175.777 1.409 RESID 99 (P): CA 62.489 62.489 62.969 -0.480 RESID 99 (P): CB 33.772 33.772 32.425 1.347 RESID 100 (R): N 121.713 121.713 119.527 2.186 RESID 100 (R): HA 4.725 4.725 4.665 0.060 RESID 100 (R): CA 52.959 52.959 55.029 -2.070 RESID 100 (R): CB 28.514 28.514 31.462 -2.947 RESID 100 (R): H 9.784 9.784 8.049 1.735 RESID 101 (G): N 117.130 117.130 107.251 9.879 RESID 101 (G): C 175.896 175.896 176.070 -0.174 RESID 101 (G): CA 48.427 48.427 47.051 1.376 RESID 101 (G): H 7.330 7.330 9.142 -1.812 RESID 102 (S): N 114.490 114.490 116.525 -2.035 RESID 102 (S): HA 4.117 4.117 4.166 -0.049 RESID 102 (S): C 176.715 176.715 175.403 1.312 RESID 102 (S): CA 60.867 60.867 61.601 -0.734 RESID 102 (S): CB 62.489 62.489 62.870 -0.381 RESID 102 (S): H 9.209 9.209 8.272 0.937 RESID 103 (D): N 122.768 122.768 120.226 2.542 RESID 103 (D): HA 4.351 4.351 4.740 -0.389 RESID 103 (D): C 179.667 179.667 178.794 0.873 RESID 103 (D): CA 56.634 56.634 55.860 0.774 RESID 103 (D): CB 35.530 35.530 41.288 -5.758 RESID 103 (D): H 7.060 7.060 7.701 -0.641 RESID 104 (I): N 124.176 124.176 120.772 3.404 RESID 104 (I): HA 2.989 2.989 3.621 -0.632 RESID 104 (I): C 172.498 172.498 176.939 -4.441 RESID 104 (I): CA 63.439 63.439 63.823 -0.384 RESID 104 (I): CB 39.544 39.544 37.973 1.571 RESID 104 (I): H 7.218 7.218 7.943 -0.725 RESID 105 (A): N 111.869 111.869 119.202 -7.333 RESID 105 (A): HA 2.258 2.258 4.427 -2.169 RESID 105 (A): C 177.112 177.112 177.713 -0.601 RESID 105 (A): CA 49.599 49.599 52.793 -3.194 RESID 105 (A): CB 17.227 17.227 19.713 -2.486 RESID 105 (A): H 6.879 6.879 7.866 -0.987 RESID 106 (G): N 101.366 101.366 106.817 -5.451 RESID 106 (G): C 173.614 173.614 174.603 -0.989 RESID 106 (G): H 6.865 6.865 7.555 -0.690 RESID 107 (T): N 112.924 112.924 114.256 -1.332 RESID 107 (T): HA 4.634 4.634 4.306 0.328 RESID 107 (T): C 176.913 176.913 175.791 1.122 RESID 107 (T): CA 63.210 63.210 63.744 -0.534 RESID 107 (T): CB 69.360 69.360 69.814 -0.454 RESID 107 (T): H 8.137 8.137 8.087 0.050 RESID 108 (T): N 105.428 105.428 117.005 -11.577 RESID 108 (T): HA 4.549 4.549 4.498 0.051 RESID 108 (T): C 173.068 173.068 173.840 -0.772 RESID 108 (T): CA 60.574 60.574 61.732 -1.158 RESID 108 (T): CB 68.775 68.775 69.385 -0.610 RESID 108 (T): H 7.045 7.045 8.156 -1.111 RESID 109 (S): N 111.365 111.365 118.337 -6.972 RESID 109 (S): HA 5.165 5.165 4.745 0.420 RESID 109 (S): C 173.962 173.962 174.914 -0.952 RESID 109 (S): CA 53.252 53.252 58.350 -5.098 RESID 109 (S): CB 66.139 66.139 64.136 2.003 RESID 109 (S): H 7.040 7.040 8.023 -0.983 RESID 110 (T): N 112.221 112.221 115.934 -3.713 RESID 110 (T): HA 4.592 4.592 4.681 -0.089 RESID 110 (T): C 175.698 175.698 175.173 0.525 RESID 110 (T): CA 59.110 59.110 60.675 -1.565 RESID 110 (T): CB 70.104 70.104 71.389 -1.285 RESID 110 (T): H 8.663 8.663 8.252 0.411 RESID 111 (L): N 121.676 121.676 123.501 -1.825 RESID 111 (L): HA 4.009 4.009 3.874 0.135 RESID 111 (L): C 177.881 177.881 178.905 -1.024 RESID 111 (L): CA 57.938 57.938 59.222 -1.284 RESID 111 (L): CB 40.591 40.591 41.343 -0.752 RESID 111 (L): H 8.697 8.697 8.815 -0.118 RESID 112 (Q): N 114.490 114.490 118.090 -3.600 RESID 112 (Q): HA 3.853 3.853 3.854 -0.001 RESID 112 (Q): C 179.394 179.394 178.030 1.364 RESID 112 (Q): CA 59.565 59.565 58.857 0.708 RESID 112 (Q): CB 27.910 27.910 27.634 0.276 RESID 112 (Q): H 8.089 8.089 8.932 -0.843 RESID 113 (E): N 119.877 119.877 120.858 -0.981 RESID 113 (E): HA 3.323 3.323 3.926 -0.603 RESID 113 (E): C 177.059 177.059 178.877 -1.818 RESID 113 (E): H 7.680 7.680 8.366 -0.686 RESID 114 (Q): N 116.439 116.439 119.963 -3.524 RESID 114 (Q): HA 4.207 4.207 4.047 0.160 RESID 114 (Q): C 178.749 178.749 178.261 0.488 RESID 114 (Q): CA 58.974 58.974 59.374 -0.400 RESID 114 (Q): CB 29.528 29.528 28.614 0.914 RESID 114 (Q): H 7.804 7.804 8.413 -0.609 RESID 115 (I): N 117.302 117.302 119.319 -2.017 RESID 115 (I): HA 3.919 3.919 3.711 0.208 RESID 115 (I): C 179.468 179.468 178.160 1.308 RESID 115 (I): CA 62.489 62.489 64.367 -1.878 RESID 115 (I): CB 37.729 37.729 37.172 0.557 RESID 115 (I): H 8.498 8.498 8.265 0.233 RESID 116 (G): N 119.604 119.604 107.727 11.877 RESID 116 (G): C 175.946 175.946 176.308 -0.362 RESID 116 (G): CA 48.430 48.430 46.831 1.599 RESID 116 (G): H 8.169 8.169 8.242 -0.073 RESID 117 (W): N 121.361 121.361 123.538 -2.177 RESID 117 (W): HA 4.435 4.435 4.445 -0.010 RESID 117 (W): C 178.848 178.848 179.069 -0.221 RESID 117 (W): CA 62.496 62.496 60.412 2.084 RESID 117 (W): CB 27.323 27.323 29.692 -2.369 RESID 117 (W): H 8.273 8.273 8.002 0.271 RESID 118 (M): N 116.439 116.439 116.790 -0.351 RESID 118 (M): HA 4.051 4.051 4.271 -0.220 RESID 118 (M): C 177.286 177.286 177.659 -0.373 RESID 118 (M): CA 59.565 59.565 58.851 0.714 RESID 118 (M): CB 29.668 29.668 32.147 -2.479 RESID 118 (M): H 8.514 8.514 8.184 0.330 RESID 119 (T): N 103.866 103.866 109.173 -5.307 RESID 119 (T): HA 4.616 4.616 4.289 0.327 RESID 119 (T): C 173.565 173.565 175.097 -1.532 RESID 119 (T): CA 60.574 60.574 64.127 -3.553 RESID 119 (T): CB 69.946 69.946 69.453 0.493 RESID 119 (T): H 7.817 7.817 8.227 -0.410 RESID 120 (H): N 123.205 123.205 121.022 2.183 RESID 120 (H): HA 4.285 4.285 4.896 -0.611 RESID 120 (H): C 171.878 171.878 173.643 -1.765 RESID 120 (H): CA 56.634 56.634 54.367 2.267 RESID 120 (H): H 7.052 7.052 7.640 -0.588 RESID 121 (N): N 119.955 119.955 117.390 2.565 RESID 121 (N): HA 5.079 5.079 5.206 -0.127 RESID 121 (N): CA 48.859 48.859 50.988 -2.129 RESID 121 (N): CB 39.193 39.193 40.045 -0.852 RESID 121 (N): H 7.538 7.538 8.480 -0.942 RESID 122 (P): CB 33.096 33.096 31.159 1.937 RESID 123 (P): HA 4.539 4.539 4.494 0.045 RESID 123 (P): C 176.070 176.070 175.738 0.332 RESID 123 (P): CA 63.668 63.668 63.457 0.211 RESID 123 (P): CB 31.427 31.427 31.265 0.162 RESID 124 (I): N 122.416 122.416 124.777 -2.361 RESID 124 (I): HA 4.185 4.185 4.416 -0.231 RESID 124 (I): CA 59.110 59.110 58.097 1.013 RESID 124 (I): CB 39.193 39.193 38.628 0.565 RESID 124 (I): H 8.276 8.276 7.718 0.558 RESID 125 (P): HA 4.335 4.335 4.476 -0.141 RESID 125 (P): C 176.614 176.614 177.578 -0.964 RESID 125 (P): CA 61.910 61.910 62.358 -0.448 RESID 125 (P): CB 34.358 34.358 32.000 2.358 RESID 126 (V): N 115.115 115.115 119.417 -4.302 RESID 126 (V): HA 3.492 3.492 3.852 -0.360 RESID 126 (V): C 176.393 176.393 176.658 -0.265 RESID 126 (V): CA 64.246 64.246 64.126 0.120 RESID 126 (V): CB 29.668 29.668 31.534 -1.865 RESID 126 (V): H 8.987 8.987 8.174 0.813 RESID 127 (G): N 106.990 106.990 108.793 -1.803 RESID 127 (G): CA 46.516 46.516 46.053 0.463 RESID 127 (G): H 7.916 7.916 8.358 -0.442 RESID 128 (E): N 121.676 121.676 121.570 0.106 RESID 128 (E): HA 4.002 4.002 3.941 0.061 RESID 128 (E): C 179.444 179.444 178.795 0.649 RESID 128 (E): CA 58.817 58.817 59.566 -0.749 RESID 128 (E): CB 29.082 29.082 29.141 -0.059 RESID 128 (E): H 7.403 7.403 8.431 -1.028 RESID 129 (I): N 121.010 121.010 115.212 5.798 RESID 129 (I): HA 3.188 3.188 3.184 0.004 RESID 129 (I): C 175.971 175.971 176.838 -0.867 RESID 129 (I): CA 65.846 65.846 64.069 1.777 RESID 129 (I): CB 39.058 39.058 36.789 2.269 RESID 129 (I): H 8.152 8.152 7.113 1.039 RESID 130 (Y): N 116.364 116.364 122.098 -5.734 RESID 130 (Y): HA 3.623 3.623 4.062 -0.439 RESID 130 (Y): C 178.526 178.526 177.608 0.918 RESID 130 (Y): H 7.470 7.470 7.306 0.164 RESID 131 (K): N 116.791 116.791 118.379 -1.588 RESID 131 (K): HA 3.678 3.678 4.026 -0.348 RESID 131 (K): C 177.608 177.608 178.718 -1.110 RESID 131 (K): CA 60.731 60.731 59.347 1.384 RESID 131 (K): CB 31.871 31.871 31.581 0.290 RESID 131 (K): H 7.896 7.896 8.707 -0.811 RESID 132 (R): N 117.302 117.302 120.696 -3.394 RESID 132 (R): HA 4.102 4.102 3.936 0.166 RESID 132 (R): CA 58.388 58.388 59.845 -1.457 RESID 132 (R): CB 28.943 28.943 30.024 -1.081 RESID 132 (R): H 7.443 7.443 7.559 -0.116 RESID 133 (W): N 121.361 121.361 118.235 3.126 RESID 133 (W): HA 4.670 4.670 4.541 0.129 RESID 133 (W): C 178.129 178.129 178.812 -0.683 RESID 133 (W): CA 59.110 59.110 59.084 0.026 RESID 133 (W): CB 27.929 27.929 28.613 -0.683 RESID 133 (W): H 8.062 8.062 7.803 0.259 RESID 134 (I): N 119.252 119.252 120.173 -0.921 RESID 134 (I): HA 3.542 3.542 3.547 -0.005 RESID 134 (I): C 178.129 178.129 178.176 -0.047 RESID 134 (I): CA 65.553 65.553 65.995 -0.442 RESID 134 (I): CB 37.875 37.875 37.802 0.073 RESID 134 (I): H 8.416 8.416 8.073 0.343 RESID 135 (I): N 121.051 121.051 119.702 1.349 RESID 135 (I): HA 3.471 3.471 3.770 -0.299 RESID 135 (I): C 178.625 178.625 178.163 0.462 RESID 135 (I): CA 65.418 65.418 63.798 1.620 RESID 135 (I): CB 38.472 38.472 36.861 1.611 RESID 135 (I): H 8.681 8.681 8.456 0.225 RESID 136 (L): N 121.715 121.715 121.319 0.396 RESID 136 (L): HA 4.254 4.254 3.954 0.300 RESID 136 (L): C 180.560 180.560 179.103 1.457 RESID 136 (L): CA 58.817 58.817 59.167 -0.350 RESID 136 (L): CB 41.244 41.244 41.742 -0.498 RESID 136 (L): H 8.291 8.291 8.390 -0.099 RESID 137 (G): N 107.650 107.650 106.134 1.516 RESID 137 (G): C 175.351 175.351 175.732 -0.381 RESID 137 (G): CA 44.916 44.916 47.099 -2.183 RESID 137 (G): H 8.020 8.020 8.228 -0.208 RESID 138 (L): N 121.051 121.051 123.043 -1.992 RESID 138 (L): HA 3.936 3.936 3.985 -0.048 RESID 138 (L): C 178.699 178.699 178.395 0.304 RESID 138 (L): CA 58.974 58.974 57.755 1.219 RESID 138 (L): CB 41.355 41.355 41.845 -0.490 RESID 138 (L): H 9.388 9.388 8.171 1.217 RESID 139 (N): N 115.739 115.739 117.098 -1.359 RESID 139 (N): HA 4.372 4.372 4.366 0.006 RESID 139 (N): C 177.583 177.583 177.477 0.106 RESID 139 (N): CA 57.645 57.645 56.200 1.445 RESID 139 (N): CB 38.388 38.388 38.302 0.086 RESID 139 (N): H 8.476 8.476 8.314 0.162 RESID 140 (K): N 119.252 119.252 120.974 -1.722 RESID 140 (K): HA 4.096 4.096 4.014 0.082 RESID 140 (K): C 177.558 177.558 179.035 -1.477 RESID 140 (K): CA 59.565 59.565 59.226 0.339 RESID 140 (K): CB 32.599 32.599 32.431 0.168 RESID 140 (K): H 7.523 7.523 7.586 -0.063 RESID 141 (I): N 120.307 120.307 119.756 0.551 RESID 141 (I): HA 3.753 3.753 3.584 0.169 RESID 141 (I): C 178.055 178.055 177.523 0.532 RESID 141 (I): CA 65.854 65.854 64.765 1.089 RESID 141 (I): CB 37.887 37.887 37.799 0.088 RESID 141 (I): H 7.690 7.690 8.345 -0.655 RESID 142 (V): N 118.900 118.900 118.408 0.492 RESID 142 (V): HA 3.964 3.964 2.813 1.151 RESID 142 (V): C 178.179 178.179 177.809 0.370 RESID 142 (V): CA 64.862 64.862 65.462 -0.600 RESID 142 (V): CB 31.579 31.579 31.078 0.501 RESID 142 (V): H 8.565 8.565 7.728 0.837 RESID 143 (R): N 117.846 117.846 120.191 -2.345 RESID 143 (R): HA 4.133 4.133 4.053 0.080 RESID 143 (R): C 178.699 178.699 178.467 0.232 RESID 143 (R): CA 58.393 58.393 58.512 -0.119 RESID 143 (R): H 7.442 7.442 7.708 -0.266 RESID 144 (M): N 117.846 117.846 117.316 0.530 RESID 144 (M): HA 4.177 4.177 4.042 0.135 RESID 144 (M): C 176.715 176.715 176.621 0.094 RESID 144 (M): CA 57.059 57.059 58.708 -1.649 RESID 144 (M): CB 32.599 32.599 32.368 0.231 RESID 144 (M): H 7.772 7.772 7.439 0.333 RESID 145 (Y): N 116.989 116.989 113.622 3.367 RESID 145 (Y): HA 4.567 4.567 4.613 -0.046 RESID 145 (Y): C 175.673 175.673 176.753 -1.080 RESID 145 (Y): CA 57.806 57.806 57.379 0.427 RESID 145 (Y): CB 38.461 38.461 37.037 1.424 RESID 145 (Y): H 7.903 7.903 7.036 0.867 RESID 146 (S): N 117.315 117.315 115.347 1.968 RESID 146 (S): HA 4.753 4.753 4.419 0.334 RESID 146 (S): CA 55.888 55.888 59.351 -3.463 RESID 146 (S): CB 63.503 63.503 63.346 0.157 RESID 146 (S): H 7.782 7.782 7.755 0.027 RESID 147 (P): HA 4.112 4.112 4.403 -0.291 RESID 147 (P): C 177.360 177.360 178.121 -0.761 RESID 147 (P): CA 62.489 62.489 64.379 -1.890 RESID 147 (P): CB 31.142 31.142 31.828 -0.686 RESID 148 (T): N 114.330 114.330 111.086 3.244 RESID 148 (T): HA 4.215 4.215 4.043 0.172 RESID 148 (T): C 174.234 174.234 175.537 -1.303 RESID 148 (T): CA 61.910 61.910 64.962 -3.052 RESID 148 (T): CB 68.944 68.944 67.634 1.310 RESID 148 (T): H 8.090 8.090 8.227 -0.137 RESID 149 (S): N 116.989 116.989 115.859 1.130 RESID 149 (S): HA 4.455 4.455 4.370 0.085 RESID 149 (S): C 178.575 178.575 176.764 1.811 RESID 149 (S): CA 57.499 57.499 60.172 -2.673 RESID 149 (S): CB 64.089 64.089 63.446 0.643 RESID 149 (S): H 8.250 8.250 7.517 0.733 RESID 150 (I): N 122.301 122.301 122.219 0.082 RESID 150 (I): HA 4.074 4.074 3.741 0.333 RESID 150 (I): C 178.451 178.451 177.491 0.960 RESID 150 (I): CA 60.867 60.867 62.298 -1.431 RESID 150 (I): CB 40.220 40.220 36.745 3.475 RESID 150 (I): H 7.877 7.877 7.539 0.338 RESID 151 (L): N 118.864 118.864 118.401 0.463 RESID 151 (L): HA 3.853 3.853 4.058 -0.205 RESID 151 (L): C 177.608 177.608 177.503 0.105 RESID 151 (L): CA 57.217 57.217 56.752 0.465 RESID 151 (L): CB 40.788 40.788 41.089 -0.301 RESID 151 (L): H 7.544 7.544 7.382 0.162 RESID 152 (D): N 115.736 115.736 117.879 -2.143 RESID 152 (D): HA 4.624 4.624 4.570 0.054 RESID 152 (D): C 175.772 175.772 176.580 -0.808 RESID 152 (D): CA 53.252 53.252 55.434 -2.182 RESID 152 (D): CB 40.410 40.410 41.692 -1.282 RESID 152 (D): H 7.610 7.610 7.504 0.106 RESID 153 (I): N 121.699 121.699 121.563 0.136 RESID 153 (I): HA 4.151 4.151 4.320 -0.169 RESID 153 (I): C 173.713 173.713 174.823 -1.110 RESID 153 (I): CA 59.402 59.402 60.791 -1.389 RESID 153 (I): CB 35.093 35.093 37.234 -2.141 RESID 153 (I): H 7.406 7.406 7.506 -0.100 RESID 154 (R): N 124.877 124.877 125.618 -0.741 RESID 154 (R): HA 4.750 4.750 4.487 0.263 RESID 154 (R): C 175.723 175.723 174.817 0.906 RESID 154 (R): CA 53.838 53.838 54.746 -0.908 RESID 154 (R): CB 30.272 30.272 32.846 -2.574 RESID 154 (R): H 8.193 8.193 7.789 0.404 RESID 155 (Q): N 126.363 126.363 125.695 0.668 RESID 155 (Q): HA 3.720 3.720 3.774 -0.054 RESID 155 (Q): C 177.037 177.037 174.837 2.200 RESID 155 (Q): CA 54.875 54.875 54.918 -0.043 RESID 155 (Q): CB 26.151 26.151 29.395 -3.244 RESID 155 (Q): H 7.647 7.647 7.833 -0.186 RESID 156 (G): N 116.439 116.439 114.274 2.165 RESID 156 (G): CA 44.465 44.465 43.045 1.420 RESID 156 (G): H 9.772 9.772 8.426 1.346 RESID 157 (P): HA 4.372 4.372 4.334 0.038 RESID 157 (P): C 178.551 178.551 177.136 1.415 RESID 157 (P): CA 64.832 64.832 64.397 0.435 RESID 157 (P): CB 30.857 30.857 32.105 -1.248 RESID 158 (K): N 116.364 116.364 117.514 -1.150 RESID 158 (K): HA 4.277 4.277 4.529 -0.253 RESID 158 (K): C 175.499 175.499 175.628 -0.129 RESID 158 (K): CA 54.423 54.423 55.759 -1.336 RESID 158 (K): CB 31.427 31.427 33.098 -1.671 RESID 158 (K): H 8.511 8.511 8.507 0.004 RESID 159 (E): N 125.580 125.580 120.599 4.981 RESID 159 (E): HA 4.537 4.537 4.771 -0.234 RESID 159 (E): CA 54.874 54.874 53.351 1.523 RESID 159 (E): CB 30.993 30.993 31.230 -0.237 RESID 159 (E): H 6.922 6.922 7.467 -0.545 RESID 160 (P): HA 4.556 4.556 4.606 -0.050 RESID 160 (P): C 177.410 177.410 176.849 0.561 RESID 161 (F): N 128.041 128.041 129.650 -1.609 RESID 161 (F): HA 4.381 4.381 4.528 -0.147 RESID 161 (F): C 176.740 176.740 177.042 -0.302 RESID 161 (F): CA 61.910 61.910 60.553 1.357 RESID 161 (F): CB 38.608 38.608 39.368 -0.760 RESID 161 (F): H 9.424 9.424 8.907 0.517 RESID 162 (R): N 115.115 115.115 119.292 -4.177 RESID 162 (R): HA 3.711 3.711 3.832 -0.121 RESID 162 (R): C 177.162 177.162 177.807 -0.645 RESID 162 (R): CA 59.695 59.695 59.101 0.594 RESID 162 (R): CB 29.646 29.646 28.954 0.692 RESID 162 (R): H 8.989 8.989 8.835 0.154 RESID 163 (D): N 118.239 118.239 118.029 0.210 RESID 163 (D): HA 4.302 4.302 4.471 -0.169 RESID 163 (D): C 178.055 178.055 178.250 -0.195 RESID 163 (D): CA 56.474 56.474 56.889 -0.415 RESID 163 (D): CB 39.644 39.644 40.112 -0.468 RESID 163 (D): H 6.863 6.863 8.128 -1.265 RESID 164 (Y): N 124.174 124.174 120.721 3.453 RESID 164 (Y): HA 4.455 4.455 4.181 0.274 RESID 164 (Y): C 177.459 177.459 178.076 -0.617 RESID 164 (Y): CA 57.217 57.217 61.591 -4.374 RESID 164 (Y): CB 37.729 37.729 38.608 -0.879 RESID 164 (Y): H 7.469 7.469 7.907 -0.438 RESID 165 (V): N 119.955 119.955 119.242 0.713 RESID 165 (V): HA 2.690 2.690 3.548 -0.858 RESID 165 (V): C 177.658 177.658 176.856 0.802 RESID 165 (V): CA 66.013 66.013 65.454 0.559 RESID 165 (V): CB 30.857 30.857 30.936 -0.080 RESID 165 (V): H 8.153 8.153 8.283 -0.130 RESID 166 (D): N 117.302 117.302 119.040 -1.738 RESID 166 (D): HA 4.389 4.389 3.946 0.443 RESID 166 (D): C 176.219 176.219 178.102 -1.883 RESID 166 (D): CA 57.220 57.220 57.307 -0.087 RESID 166 (D): CB 40.220 40.220 40.752 -0.532 RESID 166 (D): H 7.444 7.444 7.388 0.056 RESID 167 (R): N 119.489 119.489 118.551 0.938 RESID 167 (R): HA 4.114 4.114 4.002 0.112 RESID 167 (R): C 176.293 176.293 178.502 -2.209 RESID 167 (R): CA 59.402 59.402 58.157 1.245 RESID 167 (R): CB 30.114 30.114 29.948 0.166 RESID 167 (R): H 7.845 7.845 7.501 0.344 RESID 168 (F): N 123.864 123.864 123.178 0.686 RESID 168 (F): HA 3.804 3.804 4.095 -0.291 RESID 168 (F): C 177.087 177.087 176.742 0.345 RESID 168 (F): CA 61.453 61.453 62.032 -0.579 RESID 168 (F): CB 36.715 36.715 39.132 -2.417 RESID 168 (F): H 8.912 8.912 7.699 1.213 RESID 169 (Y): N 116.052 116.052 115.384 0.668 RESID 169 (Y): HA 4.033 4.033 4.285 -0.252 RESID 169 (Y): C 175.673 175.673 177.569 -1.896 RESID 169 (Y): CA 61.317 61.317 58.762 2.555 RESID 169 (Y): CB 36.703 36.703 37.233 -0.530 RESID 169 (Y): H 8.517 8.517 7.832 0.685 RESID 170 (K): N 121.676 121.676 120.655 1.021 RESID 170 (K): HA 3.978 3.978 4.005 -0.027 RESID 170 (K): C 176.219 176.219 178.334 -2.115 RESID 170 (K): CA 59.695 59.695 59.811 -0.116 RESID 170 (K): CB 31.871 31.871 32.044 -0.173 RESID 170 (K): H 8.295 8.295 7.126 1.169 RESID 171 (T): N 116.791 116.791 115.960 0.831 RESID 171 (T): HA 3.951 3.951 3.976 -0.025 RESID 171 (T): C 179.096 179.096 176.734 2.362 RESID 171 (T): CA 66.432 66.432 66.076 0.356 RESID 171 (T): CB 67.896 67.896 68.418 -0.522 RESID 171 (T): H 7.607 7.607 7.816 -0.209 RESID 172 (L): N 122.768 122.768 121.975 0.793 RESID 172 (L): HA 3.820 3.820 4.100 -0.280 RESID 172 (L): C 176.913 176.913 178.210 -1.297 RESID 172 (L): CA 57.352 57.352 57.658 -0.306 RESID 172 (L): CB 41.537 41.537 41.828 -0.291 RESID 172 (L): H 7.874 7.874 7.538 0.336 RESID 173 (R): N 116.663 116.663 120.036 -3.373 RESID 173 (R): HA 4.135 4.135 4.091 0.044 RESID 173 (R): C 178.055 178.055 178.381 -0.326 RESID 173 (R): CA 57.645 57.645 58.749 -1.104 RESID 173 (R): CB 29.235 29.235 29.733 -0.498 RESID 173 (R): H 7.899 7.899 8.154 -0.255 RESID 174 (A): N 121.051 121.051 121.679 -0.628 RESID 174 (A): HA 4.210 4.210 4.119 0.091 RESID 174 (A): C 175.648 175.648 178.221 -2.573 RESID 174 (A): CA 52.959 52.959 54.065 -1.105 RESID 174 (A): CB 17.520 17.520 18.288 -0.768 RESID 174 (A): H 7.520 7.520 7.658 -0.138 RESID 175 (E): N 117.846 117.846 117.946 -0.100 RESID 175 (E): HA 4.239 4.239 4.115 0.124 RESID 175 (E): C 176.765 176.765 177.117 -0.352 RESID 175 (E): CA 55.888 55.888 55.561 0.327 RESID 175 (E): CB 29.082 29.082 29.789 -0.707 RESID 175 (E): H 7.782 7.782 7.538 0.244 RESID 176 (Q): N 118.239 118.239 119.659 -1.420 RESID 176 (Q): HA 4.163 4.163 4.295 -0.132 RESID 176 (Q): C 178.551 178.551 174.553 3.998 RESID 176 (Q): CA 55.595 55.595 55.391 0.204 RESID 176 (Q): CB 27.982 27.982 27.416 0.566 RESID 176 (Q): H 8.089 8.089 8.422 -0.333 RESID 177 (A): N 122.768 122.768 124.083 -1.315 RESID 177 (A): HA 4.285 4.285 4.636 -0.351 RESID 177 (A): C 176.616 176.616 175.848 0.768 RESID 177 (A): CA 53.720 53.720 52.544 1.176 RESID 177 (A): CB 17.944 17.944 20.552 -2.608 RESID 177 (A): H 7.859 7.859 7.570 0.289 RESID 178 (S): N 114.490 114.490 117.516 -3.026 RESID 178 (S): HA 4.356 4.356 4.699 -0.343 RESID 178 (S): C 174.706 174.706 173.867 0.839 RESID 178 (S): CA 57.645 57.645 58.418 -0.773 RESID 178 (S): CB 63.796 63.796 63.985 -0.189 RESID 178 (S): H 8.086 8.086 8.651 -0.565 RESID 179 (Q): N 120.739 120.739 121.992 -1.253 RESID 179 (Q): HA 4.135 4.135 4.469 -0.334 RESID 179 (Q): C 177.286 177.286 175.039 2.247 RESID 179 (Q): CA 56.474 56.474 57.029 -0.555 RESID 179 (Q): CB 28.064 28.064 29.704 -1.640 RESID 179 (Q): H 8.469 8.469 8.248 0.221 RESID 180 (E): N 118.864 118.864 116.949 1.915 RESID 180 (E): HA 4.199 4.199 4.480 -0.281 RESID 180 (E): C 177.583 177.583 176.512 1.071 RESID 180 (E): CA 57.059 57.059 55.995 1.064 RESID 180 (E): CB 28.650 28.650 30.478 -1.828 RESID 180 (E): H 8.387 8.387 8.452 -0.065 RESID 181 (V): N 120.114 120.114 123.692 -3.578 RESID 181 (V): HA 3.917 3.917 3.765 0.152 RESID 181 (V): C 178.228 178.228 177.117 1.111 RESID 181 (V): CA 62.917 62.917 65.155 -2.238 RESID 181 (V): CB 31.647 31.647 31.703 -0.056 RESID 181 (V): H 7.685 7.685 7.934 -0.249 RESID 182 (K): N 118.552 118.552 116.630 1.922 RESID 182 (K): HA 4.129 4.129 4.069 0.060 RESID 182 (K): C 177.930 177.930 177.730 0.200 RESID 182 (K): CA 56.766 56.766 58.728 -1.962 RESID 182 (K): CB 31.579 31.579 31.590 -0.011 RESID 182 (K): H 8.447 8.447 8.341 0.106 RESID 183 (N): N 118.864 118.864 116.845 2.019 RESID 183 (N): HA 4.670 4.670 4.522 0.148 RESID 183 (N): C 178.327 178.327 175.066 3.261 RESID 183 (N): CA 53.545 53.545 55.575 -2.030 RESID 183 (N): CB 37.729 37.729 38.574 -0.845 RESID 183 (N): H 8.464 8.464 8.015 0.449 RESID 184 (A): N 122.301 122.301 117.245 5.056 RESID 184 (A): HA 4.187 4.187 4.743 -0.556 RESID 184 (A): C 175.896 175.896 177.060 -1.164 RESID 184 (A): CA 52.666 52.666 52.794 -0.128 RESID 184 (A): CB 17.520 17.520 19.218 -1.698 RESID 184 (A): H 8.087 8.087 7.496 0.591 RESID 185 (A): N 121.989 121.989 123.001 -1.012 RESID 185 (A): HA 4.295 4.295 4.084 0.211 RESID 185 (A): C 176.070 176.070 179.566 -3.496 RESID 185 (A): CA 52.959 52.959 55.236 -2.277 RESID 185 (A): CB 17.227 17.227 18.323 -1.095 RESID 185 (A): H 8.254 8.254 8.318 -0.064 RESID 186 (T): N 114.177 114.177 113.347 0.830 RESID 186 (T): HA 3.932 3.932 4.258 -0.326 RESID 186 (T): C 180.064 180.064 175.906 4.158 RESID 186 (T): CA 64.246 64.246 65.948 -1.702 RESID 186 (T): CB 68.482 68.482 68.669 -0.187 RESID 186 (T): H 8.093 8.093 8.284 -0.191 RESID 187 (E): N 118.864 118.864 122.462 -3.598 RESID 187 (E): HA 4.037 4.037 3.993 0.044 RESID 187 (E): C 177.831 177.831 178.519 -0.688 RESID 187 (E): CA 58.524 58.524 59.880 -1.357 RESID 187 (E): CB 28.064 28.064 28.800 -0.736 RESID 187 (E): H 8.398 8.398 7.800 0.599 RESID 188 (T): N 111.677 111.677 116.209 -4.532 RESID 188 (T): HA 3.956 3.956 4.207 -0.252 RESID 188 (T): C 176.268 176.268 176.382 -0.114 RESID 188 (T): CA 64.381 64.381 66.266 -1.885 RESID 188 (T): CB 68.482 68.482 68.757 -0.275 RESID 188 (T): H 7.636 7.636 7.642 -0.006 RESID 189 (L): N 122.301 122.301 123.421 -1.120 RESID 189 (L): HA 4.105 4.105 4.166 -0.061 RESID 189 (L): C 177.261 177.261 178.575 -1.314 RESID 189 (L): CA 56.766 56.766 58.793 -2.027 RESID 189 (L): CB 41.829 41.829 42.128 -0.299 RESID 189 (L): H 7.878 7.878 7.528 0.350 RESID 190 (L): N 119.489 119.489 120.081 -0.592 RESID 190 (L): HA 3.521 3.521 3.186 0.335 RESID 190 (L): C 177.583 177.583 178.147 -0.564 RESID 190 (L): CA 57.220 57.220 57.516 -0.296 RESID 190 (L): CB 41.392 41.392 41.704 -0.312 RESID 190 (L): H 7.512 7.512 8.244 -0.732 RESID 191 (V): N 116.364 116.364 117.722 -1.358 RESID 191 (V): HA 3.604 3.604 3.612 -0.008 RESID 191 (V): C 177.286 177.286 177.038 0.248 RESID 191 (V): CA 66.013 66.013 65.453 0.560 RESID 191 (V): CB 31.286 31.286 31.752 -0.466 RESID 191 (V): H 7.480 7.480 7.497 -0.017 RESID 192 (Q): N 116.403 116.403 117.186 -0.783 RESID 192 (Q): HA 3.831 3.831 4.240 -0.409 RESID 192 (Q): C 177.534 177.534 177.397 0.137 RESID 192 (Q): CA 58.974 58.974 58.094 0.880 RESID 192 (Q): CB 30.857 30.857 29.223 1.634 RESID 192 (Q): H 7.765 7.765 8.064 -0.299 RESID 193 (N): N 115.115 115.115 117.492 -2.377 RESID 193 (N): HA 4.827 4.827 4.677 0.150 RESID 193 (N): C 181.379 181.379 174.499 6.880 RESID 193 (N): CA 52.080 52.080 55.014 -2.934 RESID 193 (N): CB 37.729 37.729 39.366 -1.637 RESID 193 (N): H 7.768 7.768 8.026 -0.258 RESID 194 (A): N 124.176 124.176 121.179 2.997 RESID 194 (A): HA 4.270 4.270 4.418 -0.148 RESID 194 (A): C 175.648 175.648 175.786 -0.138 RESID 194 (A): CA 51.202 51.202 50.442 0.760 RESID 194 (A): CB 18.556 18.556 20.157 -1.601 RESID 194 (A): H 7.217 7.217 7.537 -0.320 RESID 195 (N): N 119.177 119.177 116.773 2.404 RESID 195 (N): HA 4.534 4.534 4.516 0.018 RESID 195 (N): CA 50.909 50.909 52.043 -1.134 RESID 195 (N): CB 34.800 34.800 37.392 -2.592 RESID 195 (N): H 8.992 8.992 8.253 0.739 RESID 196 (P): HA 4.269 4.269 4.232 0.037 RESID 196 (P): C 178.824 178.824 178.161 0.663 RESID 196 (P): CA 65.553 65.553 65.627 -0.074 RESID 196 (P): CB 31.579 31.579 31.911 -0.332 RESID 197 (D): N 114.802 114.802 118.228 -3.426 RESID 197 (D): HA 4.292 4.292 4.357 -0.065 RESID 197 (D): C 179.022 179.022 177.537 1.485 RESID 197 (D): CA 56.307 56.307 58.135 -1.828 RESID 197 (D): CB 40.806 40.806 40.130 0.676 RESID 197 (D): H 7.623 7.623 8.506 -0.883 RESID 198 (C): N 115.739 115.739 117.594 -1.855 RESID 198 (C): HA 4.243 4.243 4.046 0.197 RESID 198 (C): C 176.343 176.343 176.263 0.080 RESID 198 (C): CA 62.917 62.917 60.813 2.104 RESID 198 (C): CB 27.323 27.323 27.117 0.206 RESID 198 (C): H 8.469 8.469 8.144 0.325 RESID 199 (K): N 121.051 121.051 121.476 -0.425 RESID 199 (K): HA 4.202 4.202 3.884 0.318 RESID 199 (K): C 176.616 176.616 178.448 -1.832 RESID 199 (K): CA 59.560 59.560 60.110 -0.550 RESID 199 (K): CB 31.579 31.579 32.072 -0.493 RESID 199 (K): H 9.401 9.401 7.919 1.482 RESID 200 (T): N 112.302 112.302 115.938 -3.636 RESID 200 (T): HA 3.728 3.728 4.023 -0.295 RESID 200 (T): C 176.318 176.318 177.001 -0.683 RESID 200 (T): CA 66.139 66.139 67.104 -0.965 RESID 200 (T): CB 68.189 68.189 68.650 -0.461 RESID 200 (T): H 7.512 7.512 7.810 -0.298 RESID 201 (I): N 121.676 121.676 121.318 0.358 RESID 201 (I): HA 3.587 3.587 3.752 -0.165 RESID 201 (I): C 177.261 177.261 177.826 -0.565 RESID 201 (I): CA 64.246 64.246 64.642 -0.396 RESID 201 (I): CB 37.143 37.143 37.889 -0.746 RESID 201 (I): H 6.704 6.704 7.418 -0.714 RESID 202 (L): N 118.239 118.239 121.009 -2.770 RESID 202 (L): HA 3.682 3.682 3.933 -0.251 RESID 202 (L): C 178.228 178.228 178.302 -0.074 RESID 202 (L): CA 56.766 56.766 58.534 -1.768 RESID 202 (L): CB 41.829 41.829 41.508 0.321 RESID 202 (L): H 8.421 8.421 8.166 0.255 RESID 203 (K): N 118.425 118.425 118.739 -0.314 RESID 203 (K): HA 3.936 3.936 3.989 -0.053 RESID 203 (K): C 178.253 178.253 178.861 -0.608 RESID 203 (K): CA 58.231 58.231 59.219 -0.988 RESID 203 (K): CB 30.993 30.993 32.056 -1.063 RESID 203 (K): H 8.403 8.403 8.159 0.244 RESID 204 (A): N 119.177 119.177 121.232 -2.055 RESID 204 (A): HA 4.181 4.181 4.235 -0.054 RESID 204 (A): C 178.699 178.699 178.738 -0.039 RESID 204 (A): CA 53.116 53.116 53.916 -0.800 RESID 204 (A): CB 17.227 17.227 18.458 -1.231 RESID 204 (A): H 7.061 7.061 7.424 -0.363 RESID 205 (L): N 117.302 117.302 118.970 -1.668 RESID 205 (L): HA 4.094 4.094 4.178 -0.084 RESID 205 (L): C 178.303 178.303 176.861 1.442 RESID 205 (L): CA 56.045 56.045 55.839 0.206 RESID 205 (L): CB 41.392 41.392 42.863 -1.471 RESID 205 (L): H 7.329 7.329 7.553 -0.224 RESID 206 (G): N 103.866 103.866 106.601 -2.735 RESID 206 (G): CA 43.880 43.880 44.065 -0.185 RESID 206 (G): H 7.355 7.355 7.543 -0.188 RESID 207 (P): HA 4.451 4.451 4.298 0.153 RESID 207 (P): C 178.055 178.055 177.696 0.359 RESID 207 (P): CA 62.917 62.917 62.733 0.184 RESID 207 (P): CB 30.700 30.700 32.172 -1.472 RESID 208 (G): N 109.178 109.178 107.157 2.021 RESID 208 (G): CA 44.758 44.758 45.445 -0.687 RESID 208 (G): H 8.684 8.684 8.717 -0.033 RESID 209 (A): N 122.926 122.926 121.410 1.516 RESID 209 (A): HA 4.337 4.337 4.251 0.086 RESID 209 (A): C 177.608 177.608 177.214 0.394 RESID 209 (A): CA 52.531 52.531 52.709 -0.178 RESID 209 (A): CB 17.970 17.970 19.482 -1.512 RESID 209 (A): H 7.053 7.053 7.646 -0.593 RESID 210 (T): N 112.615 112.615 118.058 -5.443 RESID 210 (T): HA 4.356 4.356 4.393 -0.037 RESID 210 (T): C 174.904 174.904 175.700 -0.796 RESID 210 (T): CA 59.560 59.560 61.520 -1.960 RESID 210 (T): CB 70.703 70.703 70.444 0.259 RESID 210 (T): H 8.467 8.467 8.127 0.340 RESID 211 (L): N 121.989 121.989 126.647 -4.658 RESID 211 (L): HA 4.262 4.262 3.996 0.266 RESID 211 (L): C 179.002 179.002 178.600 0.402 RESID 211 (L): CA 57.352 57.352 58.058 -0.706 RESID 211 (L): CB 40.072 40.072 41.551 -1.479 RESID 211 (L): H 8.837 8.837 8.770 0.067 RESID 212 (E): N 117.011 117.011 118.120 -1.109 RESID 212 (E): HA 3.943 3.943 4.017 -0.074 RESID 212 (E): C 181.230 181.230 178.779 2.451 RESID 212 (E): CA 59.695 59.695 59.689 0.006 RESID 212 (E): CB 28.357 28.357 28.974 -0.617 RESID 212 (E): H 8.505 8.505 8.834 -0.329 RESID 213 (E): N 120.427 120.427 120.123 0.304 RESID 213 (E): HA 3.874 3.874 4.110 -0.236 RESID 213 (E): C 180.014 180.014 178.965 1.049 RESID 213 (E): CA 58.524 58.524 59.314 -0.790 RESID 213 (E): CB 29.384 29.384 29.397 -0.013 RESID 213 (E): H 7.690 7.690 7.571 0.119 RESID 214 (M): N 118.552 118.552 118.890 -0.338 RESID 214 (M): HA 4.019 4.019 4.003 0.016 RESID 214 (M): C 177.335 177.335 178.577 -1.242 RESID 214 (M): CA 59.695 59.695 59.998 -0.303 RESID 214 (M): CB 32.164 32.164 32.764 -0.600 RESID 214 (M): H 8.446 8.446 8.560 -0.114 RESID 215 (M): N 116.364 116.364 118.998 -2.634 RESID 215 (M): HA 4.119 4.119 4.306 -0.187 RESID 215 (M): C 174.284 174.284 178.235 -3.951 RESID 215 (M): CA 58.524 58.524 59.440 -0.916 RESID 215 (M): CB 31.871 31.871 32.301 -0.430 RESID 215 (M): H 8.514 8.514 8.366 0.148 RESID 216 (T): N 116.052 116.052 116.226 -0.174 RESID 216 (T): HA 3.788 3.788 3.940 -0.152 RESID 216 (T): C 176.616 176.616 176.503 0.113 RESID 216 (T): CA 65.553 65.553 66.882 -1.329 RESID 216 (T): CB 67.896 67.896 68.670 -0.774 RESID 216 (T): H 8.255 8.255 7.897 0.358 RESID 217 (A): N 122.301 122.301 123.738 -1.437 RESID 217 (A): HA 4.229 4.229 4.166 0.063 RESID 217 (A): C 180.064 180.064 179.200 0.864 RESID 217 (A): CA 54.289 54.289 54.964 -0.674 RESID 217 (A): CB 18.106 18.106 18.289 -0.183 RESID 217 (A): H 7.874 7.874 8.048 -0.174 RESID 218 (C): N 110.115 110.115 117.866 -7.751 RESID 218 (C): HA 4.302 4.302 4.050 0.252 RESID 218 (C): C 175.400 175.400 176.869 -1.469 RESID 218 (C): CA 59.565 59.565 61.851 -2.286 RESID 218 (C): CB 27.949 27.949 27.784 0.165 RESID 218 (C): H 7.271 7.271 8.005 -0.734 RESID 219 (Q): N 121.364 121.364 118.188 3.176 RESID 219 (Q): HA 4.186 4.186 4.299 -0.113 RESID 219 (Q): C 176.442 176.442 177.405 -0.963 RESID 219 (Q): CA 57.803 57.803 57.984 -0.181 RESID 219 (Q): CB 27.920 27.920 29.178 -1.258 RESID 219 (Q): H 7.425 7.425 8.006 -0.581 RESID 220 (G): N 109.490 109.490 107.998 1.492 RESID 220 (G): C 177.355 177.355 174.526 2.829 RESID 220 (G): CA 44.465 44.465 44.825 -0.360 RESID 220 (G): H 8.597 8.597 7.826 0.771 RESID 221 (V): N 120.114 120.114 119.612 0.502 RESID 221 (V): HA 3.888 3.888 3.647 0.241 RESID 221 (V): C 176.938 176.938 175.889 1.049 RESID 221 (V): CA 62.624 62.624 63.924 -1.300 RESID 221 (V): CB 30.407 30.407 32.109 -1.702 RESID 221 (V): H 7.284 7.284 7.501 -0.217 RESID 222 (G): N 115.427 115.427 115.170 0.257 RESID 222 (G): C 174.036 174.036 174.164 -0.128 RESID 222 (G): CA 44.173 44.173 44.410 -0.237 RESID 222 (G): H 8.665 8.665 8.543 0.122 RESID 223 (G): N 107.928 107.928 109.916 -1.988 RESID 223 (G): CA 43.158 43.158 44.016 -0.858 RESID 223 (G): H 7.913 7.913 7.810 0.103 RESID 224 (P): HA 4.418 4.418 4.342 0.076 RESID 224 (P): C 177.806 177.806 177.416 0.390 RESID 224 (P): CA 62.624 62.624 63.392 -0.768 RESID 224 (P): CB 30.441 30.441 31.795 -1.354 RESID 225 (G): N 108.553 108.553 107.457 1.096 RESID 225 (G): C 173.962 173.962 174.142 -0.180 RESID 225 (G): CA 44.758 44.758 44.683 0.075 RESID 225 (G): H 8.449 8.449 8.197 0.252 RESID 226 (H): N 118.239 118.239 120.325 -2.086 RESID 226 (H): HA 4.584 4.584 4.573 0.011 RESID 226 (H): C 174.433 174.433 175.545 -1.112 RESID 226 (H): CA 55.302 55.302 55.727 -0.425 RESID 226 (H): CB 29.100 29.100 30.349 -1.249 RESID 226 (H): H 8.156 8.156 8.220 -0.064 RESID 227 (K): N 121.676 121.676 125.252 -3.576 RESID 227 (K): HA 4.290 4.290 4.158 0.132 RESID 227 (K): C 175.896 175.896 175.428 0.468 RESID 227 (K): CA 55.595 55.595 55.919 -0.324 RESID 227 (K): CB 30.407 30.407 32.929 -2.522 RESID 227 (K): H 8.313 8.313 8.040 0.273 RESID 228 (A): N 124.801 124.801 122.463 2.338 RESID 228 (A): HA 4.229 4.229 4.105 0.124 RESID 228 (A): C 177.509 177.509 177.571 -0.062 RESID 228 (A): CA 51.202 51.202 52.384 -1.182 RESID 228 (A): CB 17.813 17.813 18.654 -0.841 RESID 228 (A): H 8.283 8.283 8.282 0.001 RESID 229 (R): N 120.427 120.427 123.882 -3.455 RESID 229 (R): HA 4.326 4.326 4.111 0.215 RESID 229 (R): C 176.045 176.045 176.324 -0.279 RESID 229 (R): CA 55.302 55.302 55.962 -0.660 RESID 229 (R): CB 28.064 28.064 30.967 -2.903 RESID 229 (R): H 8.328 8.328 8.313 0.015 RESID 230 (V): N 121.051 121.051 121.326 -0.275 RESID 230 (V): HA 4.067 4.067 4.054 0.013 RESID 230 (V): C 173.143 173.143 176.070 -2.927 RESID 230 (V): CA 61.745 61.745 62.538 -0.793 RESID 230 (V): CB 31.579 31.579 32.345 -0.766 RESID 230 (V): H 8.043 8.043 8.244 -0.201 N HA C CA CB H RESID 2 (I): -3.103 0.123 -0.580 -0.738 -2.936 0.653 RESID 3 (V): -0.543 -0.621 -0.929 1.732 -2.295 0.174 RESID 4 (Q): 2.560 -0.215 1.463 0.504 0.030 -0.078 RESID 5 (N): 3.913 -0.002 -3.031 0.925 -1.205 0.288 RESID 6 (L): 0.252 -0.097 0.117 -1.082 0.383 -0.381 RESID 7 (Q): -2.322 0.106 -0.885 -1.337 0.405 -0.754 RESID 8 (G): 1.141 ----- 0.866 0.132 ----- 0.406 RESID 9 (Q): -0.292 -0.207 0.558 0.702 -0.334 0.041 RESID 10 (M): -5.322 0.146 -1.737 -0.813 -0.506 -0.514 RESID 11 (V): 0.724 -0.593 0.167 2.426 -1.547 0.173 RESID 12 (H): -4.667 -0.001 0.072 -1.191 -1.855 -0.102 RESID 13 (Q): 0.245 0.070 -0.699 0.212 0.590 -0.130 RESID 14 (A): -1.270 0.207 -0.055 0.667 -1.645 0.010 RESID 15 (I): -0.701 0.191 -2.140 -1.569 -0.420 -0.291 RESID 16 (S): 2.320 -0.095 ----- 0.037 -0.280 0.053 RESID 17 (P): ----- -0.192 -0.130 -0.192 -0.562 ----- RESID 18 (R): -1.849 0.016 0.609 -1.686 -0.961 -0.908 RESID 19 (T): 4.037 -0.001 0.200 -1.667 0.758 0.094 RESID 20 (L): -0.321 0.269 -0.515 0.224 -0.651 0.731 RESID 21 (N): -1.131 -0.238 -1.941 -1.111 1.638 0.228 RESID 22 (A): -1.571 -0.037 0.071 0.454 -0.294 -0.772 RESID 23 (W): 3.262 0.283 -2.124 -1.508 -0.149 -0.291 RESID 24 (V): -1.118 -0.620 0.012 0.396 0.782 0.653 RESID 25 (K): -4.682 -0.069 -0.652 -0.620 -1.707 -0.308 RESID 26 (V): -1.690 0.173 -0.186 -1.444 -1.243 -0.233 RESID 27 (V): 0.949 -0.417 1.844 -0.544 -1.168 -0.182 RESID 28 (E): 3.122 -0.142 0.371 0.726 -0.084 0.083 RESID 29 (E): -5.052 0.011 0.752 -0.428 1.603 0.329 RESID 30 (K): -4.054 -0.285 1.734 2.086 -0.595 0.689 RESID 31 (A): 1.983 -0.285 -2.926 -2.267 -0.639 -0.152 RESID 32 (F): -4.768 -0.167 -1.463 -1.265 -2.264 -1.469 RESID 33 (S): 0.800 0.002 ----- -0.805 -1.464 -0.957 RESID 34 (P): ----- -0.291 0.653 1.314 -0.490 ----- RESID 35 (E): -0.641 -0.223 1.472 1.585 0.123 -0.461 RESID 36 (V): -3.469 0.251 1.425 0.399 -0.062 0.822 RESID 37 (I): -2.675 0.109 ----- 0.397 6.857 -0.143 RESID 38 (P): ----- 0.129 1.028 -1.545 -1.105 ----- RESID 39 (M): -3.071 0.124 -3.000 -0.487 -0.718 -0.671 RESID 40 (F): 3.187 -0.058 0.325 1.889 4.849 0.248 RESID 41 (S): -1.241 -0.315 -0.230 0.195 -2.044 0.411 RESID 42 (A): -1.466 -0.087 0.068 0.626 -1.273 -0.340 RESID 43 (L): -2.461 -0.100 -2.194 0.151 -0.712 -0.342 RESID 44 (S): -5.672 -0.720 0.407 1.734 0.072 -0.844 RESID 45 (E): 3.317 -0.151 0.914 -0.151 -0.989 -0.321 RESID 46 (G): 1.582 ----- -0.080 0.636 ----- 0.339 RESID 47 (A): -4.454 0.437 2.088 0.222 1.012 -0.663 RESID 48 (T): -2.715 0.082 ----- 0.161 -2.309 0.768 RESID 49 (P): ----- ----- 0.100 ----- ----- ----- RESID 50 (Q): -0.022 -0.121 1.578 1.368 -0.977 0.349 RESID 51 (D): -0.797 -0.027 0.052 0.404 2.097 -0.455 RESID 52 (L): 1.558 0.090 0.461 -0.486 0.406 0.891 RESID 53 (N): 2.403 -0.103 0.899 1.200 -1.610 0.105 RESID 54 (T): 1.460 -0.056 1.922 -0.251 -0.680 0.411 RESID 55 (M): 2.207 -0.076 ----- 0.730 0.607 0.290 RESID 56 (L): 2.667 0.172 -0.748 1.546 -0.086 0.739 RESID 57 (N): -2.784 -0.011 -0.084 -1.253 -1.214 0.550 RESID 58 (T): -3.726 -0.291 0.044 2.091 0.416 -0.848 RESID 59 (V): -0.182 -0.279 -0.839 -0.883 -1.356 -0.305 RESID 60 (G): 5.379 ----- ----- -0.209 ----- 0.351 RESID 61 (G): -1.727 ----- 0.768 0.690 ----- 0.223 RESID 62 (H): -2.706 -0.220 -0.257 1.569 -0.112 -0.276 RESID 63 (Q): -4.527 0.215 1.550 0.454 0.392 0.268 RESID 64 (A): -0.359 0.083 1.299 -0.015 -0.101 0.194 RESID 65 (A): 0.184 -0.017 -0.464 -0.431 -0.079 0.248 RESID 66 (M): -0.983 0.164 -0.617 -2.185 -1.067 -0.140 RESID 67 (Q): 1.037 0.029 0.761 -0.338 -1.125 0.174 RESID 68 (M): 1.138 0.070 ----- -0.024 -0.775 -0.230 RESID 69 (L): 1.038 -0.179 0.387 0.127 -0.088 -0.011 RESID 70 (K): -0.425 0.141 -0.475 -0.312 0.007 0.315 RESID 71 (E): -0.181 -0.055 0.210 -0.035 -0.738 0.116 RESID 72 (T): 0.785 -0.253 -0.034 -0.100 0.501 -0.173 RESID 73 (I): 0.156 0.085 -0.579 -3.524 0.018 -0.154 RESID 74 (N): -2.869 -0.326 0.829 -0.310 -0.806 0.237 RESID 75 (E): 2.482 0.104 0.027 -0.367 -0.668 -0.417 RESID 76 (E): 1.352 0.488 0.045 -0.807 1.775 0.504 RESID 77 (A): 1.464 -0.290 -0.879 -1.031 -1.375 0.455 RESID 78 (A): -2.540 0.229 0.894 -1.307 0.143 -0.532 RESID 79 (E): 4.057 0.078 -2.307 -0.223 -0.631 -0.237 RESID 80 (W): -0.898 -0.135 2.118 0.265 ----- 0.110 RESID 81 (D): -0.338 0.032 1.121 -0.046 -1.033 -0.215 RESID 82 (R): 0.007 -0.172 0.080 0.137 0.089 0.214 RESID 83 (L): 2.374 -0.405 -1.462 -1.290 -0.508 -0.185 RESID 84 (H): -1.647 -0.112 ----- 0.577 -2.295 -0.011 RESID 85 (P): ----- -0.039 1.183 0.119 -0.861 ----- RESID 86 (V): 0.817 -0.487 1.340 1.918 -2.218 0.425 RESID 87 (H): 6.005 -0.450 -0.133 -0.106 -2.956 0.439 RESID 88 (A): 1.325 0.052 0.694 -0.516 -1.090 0.118 RESID 89 (G): 2.013 ----- ----- -0.620 ----- -0.271 RESID 90 (P): ----- -0.182 0.611 0.363 -0.746 ----- RESID 91 (I): 2.534 -0.160 1.021 -0.803 -0.805 -0.046 RESID 92 (A): -1.965 -0.470 ----- 1.869 -2.847 -0.363 RESID 93 (P): ----- -0.020 0.957 -0.512 -0.385 ----- RESID 94 (G): -2.513 ----- 0.147 0.086 ----- -0.067 RESID 95 (Q): 1.751 -0.170 -0.494 -0.216 -1.138 0.132 RESID 96 (M): -0.723 0.092 -0.866 -2.392 1.756 0.175 RESID 97 (R): 3.947 0.004 -0.964 -1.624 -1.044 0.179 RESID 98 (E): 3.184 -0.349 ----- -0.056 -0.998 -0.066 RESID 99 (P): ----- -0.243 1.409 -0.480 1.347 ----- RESID 100 (R): 2.186 0.060 ----- -2.070 -2.947 1.735 RESID 101 (G): 9.879 ----- -0.174 1.376 ----- -1.812 RESID 102 (S): -2.035 -0.049 1.312 -0.734 -0.381 0.937 RESID 103 (D): 2.542 -0.389 0.873 0.774 -5.758 -0.641 RESID 104 (I): 3.404 -0.632 -4.441 -0.384 1.571 -0.725 RESID 105 (A): -7.333 -2.169 -0.601 -3.194 -2.486 -0.987 RESID 106 (G): -5.451 ----- -0.989 ----- ----- -0.690 RESID 107 (T): -1.332 0.328 1.122 -0.534 -0.454 0.050 RESID 108 (T): -11.577 0.051 -0.772 -1.158 -0.610 -1.111 RESID 109 (S): -6.972 0.420 -0.952 -5.098 2.003 -0.983 RESID 110 (T): -3.713 -0.089 0.525 -1.565 -1.285 0.411 RESID 111 (L): -1.825 0.135 -1.024 -1.284 -0.752 -0.118 RESID 112 (Q): -3.600 -0.001 1.364 0.708 0.276 -0.843 RESID 113 (E): -0.981 -0.603 -1.818 ----- ----- -0.686 RESID 114 (Q): -3.524 0.160 0.488 -0.400 0.914 -0.609 RESID 115 (I): -2.017 0.208 1.308 -1.878 0.557 0.233 RESID 116 (G): 11.877 ----- -0.362 1.599 ----- -0.073 RESID 117 (W): -2.177 -0.010 -0.221 2.084 -2.369 0.271 RESID 118 (M): -0.351 -0.220 -0.373 0.714 -2.479 0.330 RESID 119 (T): -5.307 0.327 -1.532 -3.553 0.493 -0.410 RESID 120 (H): 2.183 -0.611 -1.765 2.267 ----- -0.588 RESID 121 (N): 2.565 -0.127 ----- -2.129 -0.852 -0.942 RESID 122 (P): ----- ----- ----- ----- 1.937 ----- RESID 123 (P): ----- 0.045 0.332 0.211 0.162 ----- RESID 124 (I): -2.361 -0.231 ----- 1.013 0.565 0.558 RESID 125 (P): ----- -0.141 -0.964 -0.448 2.358 ----- RESID 126 (V): -4.302 -0.360 -0.265 0.120 -1.865 0.813 RESID 127 (G): -1.803 ----- ----- 0.463 ----- -0.442 RESID 128 (E): 0.106 0.061 0.649 -0.749 -0.059 -1.028 RESID 129 (I): 5.798 0.004 -0.867 1.777 2.269 1.039 RESID 130 (Y): -5.734 -0.439 0.918 ----- ----- 0.164 RESID 131 (K): -1.588 -0.348 -1.110 1.384 0.290 -0.811 RESID 132 (R): -3.394 0.166 ----- -1.457 -1.081 -0.116 RESID 133 (W): 3.126 0.129 -0.683 0.026 -0.683 0.259 RESID 134 (I): -0.921 -0.005 -0.047 -0.442 0.073 0.343 RESID 135 (I): 1.349 -0.299 0.462 1.620 1.611 0.225 RESID 136 (L): 0.396 0.300 1.457 -0.350 -0.498 -0.099 RESID 137 (G): 1.516 ----- -0.381 -2.183 ----- -0.208 RESID 138 (L): -1.992 -0.048 0.304 1.219 -0.490 1.217 RESID 139 (N): -1.359 0.006 0.106 1.445 0.086 0.162 RESID 140 (K): -1.722 0.082 -1.477 0.339 0.168 -0.063 RESID 141 (I): 0.551 0.169 0.532 1.089 0.088 -0.655 RESID 142 (V): 0.492 1.151 0.370 -0.600 0.501 0.837 RESID 143 (R): -2.345 0.080 0.232 -0.119 ----- -0.266 RESID 144 (M): 0.530 0.135 0.094 -1.649 0.231 0.333 RESID 145 (Y): 3.367 -0.046 -1.080 0.427 1.424 0.867 RESID 146 (S): 1.968 0.334 ----- -3.463 0.157 0.027 RESID 147 (P): ----- -0.291 -0.761 -1.890 -0.686 ----- RESID 148 (T): 3.244 0.172 -1.303 -3.052 1.310 -0.137 RESID 149 (S): 1.130 0.085 1.811 -2.673 0.643 0.733 RESID 150 (I): 0.082 0.333 0.960 -1.431 3.475 0.338 RESID 151 (L): 0.463 -0.205 0.105 0.465 -0.301 0.162 RESID 152 (D): -2.143 0.054 -0.808 -2.182 -1.282 0.106 RESID 153 (I): 0.136 -0.169 -1.110 -1.389 -2.141 -0.100 RESID 154 (R): -0.741 0.263 0.906 -0.908 -2.574 0.404 RESID 155 (Q): 0.668 -0.054 2.200 -0.043 -3.244 -0.186 RESID 156 (G): 2.165 ----- ----- 1.420 ----- 1.346 RESID 157 (P): ----- 0.038 1.415 0.435 -1.248 ----- RESID 158 (K): -1.150 -0.253 -0.129 -1.336 -1.671 0.004 RESID 159 (E): 4.981 -0.234 ----- 1.523 -0.237 -0.545 RESID 160 (P): ----- -0.050 0.561 ----- ----- ----- RESID 161 (F): -1.609 -0.147 -0.302 1.357 -0.760 0.517 RESID 162 (R): -4.177 -0.121 -0.645 0.594 0.692 0.154 RESID 163 (D): 0.210 -0.169 -0.195 -0.415 -0.468 -1.265 RESID 164 (Y): 3.453 0.274 -0.617 -4.374 -0.879 -0.438 RESID 165 (V): 0.713 -0.858 0.802 0.559 -0.080 -0.130 RESID 166 (D): -1.738 0.443 -1.883 -0.087 -0.532 0.056 RESID 167 (R): 0.938 0.112 -2.209 1.245 0.166 0.344 RESID 168 (F): 0.686 -0.291 0.345 -0.579 -2.417 1.213 RESID 169 (Y): 0.668 -0.252 -1.896 2.555 -0.530 0.685 RESID 170 (K): 1.021 -0.027 -2.115 -0.116 -0.173 1.169 RESID 171 (T): 0.831 -0.025 2.362 0.356 -0.522 -0.209 RESID 172 (L): 0.793 -0.280 -1.297 -0.306 -0.291 0.336 RESID 173 (R): -3.373 0.044 -0.326 -1.104 -0.498 -0.255 RESID 174 (A): -0.628 0.091 -2.573 -1.105 -0.768 -0.138 RESID 175 (E): -0.100 0.124 -0.352 0.327 -0.707 0.244 RESID 176 (Q): -1.420 -0.132 3.998 0.204 0.566 -0.333 RESID 177 (A): -1.315 -0.351 0.768 1.176 -2.608 0.289 RESID 178 (S): -3.026 -0.343 0.839 -0.773 -0.189 -0.565 RESID 179 (Q): -1.253 -0.334 2.247 -0.555 -1.640 0.221 RESID 180 (E): 1.915 -0.281 1.071 1.064 -1.828 -0.065 RESID 181 (V): -3.578 0.152 1.111 -2.238 -0.056 -0.249 RESID 182 (K): 1.922 0.060 0.200 -1.962 -0.011 0.106 RESID 183 (N): 2.019 0.148 3.261 -2.030 -0.845 0.449 RESID 184 (A): 5.056 -0.556 -1.164 -0.128 -1.698 0.591 RESID 185 (A): -1.012 0.211 -3.496 -2.277 -1.095 -0.064 RESID 186 (T): 0.830 -0.326 4.158 -1.702 -0.187 -0.191 RESID 187 (E): -3.598 0.044 -0.688 -1.357 -0.736 0.599 RESID 188 (T): -4.532 -0.252 -0.114 -1.885 -0.275 -0.006 RESID 189 (L): -1.120 -0.061 -1.314 -2.027 -0.299 0.350 RESID 190 (L): -0.592 0.335 -0.564 -0.296 -0.312 -0.732 RESID 191 (V): -1.358 -0.008 0.248 0.560 -0.466 -0.017 RESID 192 (Q): -0.783 -0.409 0.137 0.880 1.634 -0.299 RESID 193 (N): -2.377 0.150 6.880 -2.934 -1.637 -0.258 RESID 194 (A): 2.997 -0.148 -0.138 0.760 -1.601 -0.320 RESID 195 (N): 2.404 0.018 ----- -1.134 -2.592 0.739 RESID 196 (P): ----- 0.037 0.663 -0.074 -0.332 ----- RESID 197 (D): -3.426 -0.065 1.485 -1.828 0.676 -0.883 RESID 198 (C): -1.855 0.197 0.080 2.104 0.206 0.325 RESID 199 (K): -0.425 0.318 -1.832 -0.550 -0.493 1.482 RESID 200 (T): -3.636 -0.295 -0.683 -0.965 -0.461 -0.298 RESID 201 (I): 0.358 -0.165 -0.565 -0.396 -0.746 -0.714 RESID 202 (L): -2.770 -0.251 -0.074 -1.768 0.321 0.255 RESID 203 (K): -0.314 -0.053 -0.608 -0.988 -1.063 0.244 RESID 204 (A): -2.055 -0.054 -0.039 -0.800 -1.231 -0.363 RESID 205 (L): -1.668 -0.084 1.442 0.206 -1.471 -0.224 RESID 206 (G): -2.735 ----- ----- -0.185 ----- -0.188 RESID 207 (P): ----- 0.153 0.359 0.184 -1.472 ----- RESID 208 (G): 2.021 ----- ----- -0.687 ----- -0.033 RESID 209 (A): 1.516 0.086 0.394 -0.178 -1.512 -0.593 RESID 210 (T): -5.443 -0.037 -0.796 -1.960 0.259 0.340 RESID 211 (L): -4.658 0.266 0.402 -0.706 -1.479 0.067 RESID 212 (E): -1.109 -0.074 2.451 0.006 -0.617 -0.329 RESID 213 (E): 0.304 -0.236 1.049 -0.790 -0.013 0.119 RESID 214 (M): -0.338 0.016 -1.242 -0.303 -0.600 -0.114 RESID 215 (M): -2.634 -0.187 -3.951 -0.916 -0.430 0.148 RESID 216 (T): -0.174 -0.152 0.113 -1.329 -0.774 0.358 RESID 217 (A): -1.437 0.063 0.864 -0.674 -0.183 -0.174 RESID 218 (C): -7.751 0.252 -1.469 -2.286 0.165 -0.734 RESID 219 (Q): 3.176 -0.113 -0.963 -0.181 -1.258 -0.581 RESID 220 (G): 1.492 ----- 2.829 -0.360 ----- 0.771 RESID 221 (V): 0.502 0.241 1.049 -1.300 -1.702 -0.217 RESID 222 (G): 0.257 ----- -0.128 -0.237 ----- 0.122 RESID 223 (G): -1.988 ----- ----- -0.858 ----- 0.103 RESID 224 (P): ----- 0.076 0.390 -0.768 -1.354 ----- RESID 225 (G): 1.096 ----- -0.180 0.075 ----- 0.252 RESID 226 (H): -2.086 0.011 -1.112 -0.425 -1.249 -0.064 RESID 227 (K): -3.576 0.132 0.468 -0.324 -2.522 0.273 RESID 228 (A): 2.338 0.124 -0.062 -1.182 -0.841 0.001 RESID 229 (R): -3.455 0.215 -0.279 -0.660 -2.903 0.015 RESID 230 (V): -0.275 0.013 -2.927 -0.793 -0.766 -0.201 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 212 Average Difference: 0.436 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 246 Average Difference: 0.033 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.398 ppm Count: 206 Average Difference: 0.012 +/- 1.401 ppm DATA CS_STAT_INFO CA RMS: 1.312 ppm Count: 224 Average Difference: 0.337 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.431 ppm Count: 205 Average Difference: 0.487 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 212 Average Difference: 0.006 +/- 0.529 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.732 -0.231 RESID 1 (P): C 171.754 171.754 176.290 -4.536 RESID 1 (P): CA 62.489 62.489 62.269 0.220 RESID 1 (P): CB 32.607 32.607 32.711 -0.104 RESID 2 (I): N 121.989 121.989 121.033 0.956 RESID 2 (I): HA 4.387 4.387 4.520 -0.133 RESID 2 (I): C 174.929 174.929 176.424 -1.495 RESID 2 (I): CA 59.560 59.560 61.801 -2.241 RESID 2 (I): CB 38.315 38.315 38.226 0.089 RESID 2 (I): H 8.832 8.832 8.296 0.536 RESID 3 (V): N 123.864 123.864 124.987 -1.123 RESID 3 (V): HA 4.064 4.064 4.659 -0.595 RESID 3 (V): C 173.385 173.385 174.521 -1.136 RESID 3 (V): CA 61.317 61.317 58.973 2.344 RESID 3 (V): CB 32.457 32.457 34.143 -1.686 RESID 3 (V): H 8.918 8.918 8.528 0.390 RESID 4 (Q): N 121.989 121.989 119.636 2.353 RESID 4 (Q): HA 4.505 4.505 4.653 -0.148 RESID 4 (Q): C 176.740 176.740 175.465 1.275 RESID 4 (Q): CA 55.302 55.302 54.958 0.344 RESID 4 (Q): CB 30.993 30.993 29.849 1.144 RESID 4 (Q): H 8.308 8.308 8.513 -0.205 RESID 5 (N): N 124.877 124.877 121.801 3.076 RESID 5 (N): HA 4.695 4.695 4.543 0.152 RESID 5 (N): C 174.036 174.036 177.967 -3.931 RESID 5 (N): CA 54.288 54.288 54.093 0.195 RESID 5 (N): CB 38.901 38.901 39.397 -0.496 RESID 5 (N): H 8.909 8.909 8.137 0.772 RESID 6 (L): N 119.252 119.252 119.505 -0.253 RESID 6 (L): HA 4.089 4.089 4.194 -0.105 RESID 6 (L): C 178.005 178.005 176.796 1.209 RESID 6 (L): CA 56.045 56.045 57.161 -1.116 RESID 6 (L): CB 42.122 42.122 41.505 0.618 RESID 6 (L): H 8.160 8.160 8.505 -0.345 RESID 7 (Q): N 115.736 115.736 116.145 -0.409 RESID 7 (Q): HA 4.318 4.318 4.401 -0.083 RESID 7 (Q): C 176.045 176.045 176.234 -0.189 RESID 7 (Q): CA 54.874 54.874 55.164 -0.290 RESID 7 (Q): CB 29.659 29.659 29.365 0.294 RESID 7 (Q): H 7.486 7.486 8.232 -0.746 RESID 8 (G): N 108.002 108.002 107.818 0.184 RESID 8 (G): C 174.160 174.160 174.118 0.042 RESID 8 (G): CA 44.916 44.916 45.040 -0.124 RESID 8 (G): H 8.025 8.025 7.935 0.090 RESID 9 (Q): N 119.955 119.955 120.542 -0.587 RESID 9 (Q): HA 4.218 4.218 4.311 -0.093 RESID 9 (Q): C 175.847 175.847 175.984 -0.137 RESID 9 (Q): CA 55.269 55.269 55.755 -0.486 RESID 9 (Q): CB 28.514 28.514 28.445 0.070 RESID 9 (Q): H 8.130 8.130 8.222 -0.092 RESID 10 (M): N 121.713 121.713 125.491 -3.778 RESID 10 (M): HA 4.586 4.586 4.756 -0.170 RESID 10 (M): C 174.086 174.086 175.254 -1.168 RESID 10 (M): CA 54.957 54.957 55.611 -0.654 RESID 10 (M): CB 31.443 31.443 31.807 -0.364 RESID 10 (M): H 8.321 8.321 8.393 -0.072 RESID 11 (V): N 120.225 120.225 116.285 3.940 RESID 11 (V): HA 3.999 3.999 4.513 -0.514 RESID 11 (V): C 174.259 174.259 173.883 0.376 RESID 11 (V): CA 62.489 62.489 59.498 2.991 RESID 11 (V): CB 32.158 32.158 34.442 -2.284 RESID 11 (V): H 8.824 8.824 8.595 0.229 RESID 12 (H): N 121.364 121.364 120.069 1.295 RESID 12 (H): HA 4.584 4.584 4.525 0.059 RESID 12 (H): C 174.259 174.259 173.769 0.490 RESID 12 (H): CA 54.716 54.716 56.274 -1.558 RESID 12 (H): CB 29.235 29.235 30.151 -0.916 RESID 12 (H): H 8.695 8.695 8.367 0.328 RESID 13 (Q): N 125.114 125.114 124.637 0.477 RESID 13 (Q): HA 4.252 4.252 4.495 -0.243 RESID 13 (Q): C 173.589 173.589 174.160 -0.571 RESID 13 (Q): CA 54.288 54.288 54.406 -0.118 RESID 13 (Q): CB 31.221 31.221 32.717 -1.496 RESID 13 (Q): H 7.904 7.904 8.636 -0.732 RESID 14 (A): N 126.283 126.283 125.852 0.431 RESID 14 (A): HA 4.368 4.368 4.225 0.143 RESID 14 (A): C 177.484 177.484 176.512 0.972 RESID 14 (A): CA 53.116 53.116 52.795 0.321 RESID 14 (A): CB 17.813 17.813 19.352 -1.539 RESID 14 (A): H 8.227 8.227 8.373 -0.146 RESID 15 (I): N 122.416 122.416 120.966 1.450 RESID 15 (I): HA 4.136 4.136 4.108 0.028 RESID 15 (I): C 174.433 174.433 176.342 -1.909 RESID 15 (I): CA 60.146 60.146 61.408 -1.262 RESID 15 (I): CB 38.461 38.461 38.798 -0.337 RESID 15 (I): H 7.957 7.957 8.289 -0.332 RESID 16 (S): N 124.174 124.174 123.494 0.680 RESID 16 (S): HA 4.700 4.700 4.701 -0.001 RESID 16 (S): CA 55.888 55.888 57.160 -1.272 RESID 16 (S): CB 63.732 63.732 63.584 0.148 RESID 16 (S): H 8.279 8.279 8.592 -0.313 RESID 17 (P): HA 4.195 4.195 4.359 -0.164 RESID 17 (P): C 178.303 178.303 178.414 -0.111 RESID 17 (P): CA 64.841 64.841 65.390 -0.549 RESID 17 (P): CB 31.427 31.427 31.949 -0.522 RESID 18 (R): N 116.439 116.439 118.180 -1.741 RESID 18 (R): HA 4.060 4.060 4.106 -0.046 RESID 18 (R): C 179.369 179.369 178.009 1.360 RESID 18 (R): CA 58.393 58.393 59.837 -1.444 RESID 18 (R): CB 28.357 28.357 28.880 -0.523 RESID 18 (R): H 7.790 7.790 8.715 -0.925 RESID 19 (T): N 120.307 120.307 115.520 4.787 RESID 19 (T): HA 3.903 3.903 4.136 -0.233 RESID 19 (T): C 176.715 176.715 176.465 0.250 RESID 19 (T): CA 64.246 64.246 65.810 -1.564 RESID 19 (T): CB 68.944 68.944 68.108 0.836 RESID 19 (T): H 7.685 7.685 8.270 -0.585 RESID 20 (L): N 120.658 120.658 122.437 -1.779 RESID 20 (L): HA 3.986 3.986 3.978 0.008 RESID 20 (L): C 178.476 178.476 178.742 -0.266 RESID 20 (L): CA 58.388 58.388 58.588 -0.200 RESID 20 (L): CB 40.658 40.658 41.397 -0.739 RESID 20 (L): H 8.049 8.049 7.890 0.159 RESID 21 (N): N 116.088 116.088 117.379 -1.291 RESID 21 (N): HA 4.221 4.221 4.493 -0.272 RESID 21 (N): C 175.673 175.673 177.791 -2.118 RESID 21 (N): CA 55.595 55.595 56.373 -0.778 RESID 21 (N): CB 40.230 40.230 38.682 1.548 RESID 21 (N): H 8.511 8.511 8.139 0.372 RESID 22 (A): N 121.676 121.676 123.441 -1.765 RESID 22 (A): HA 4.134 4.134 4.166 -0.032 RESID 22 (A): C 179.741 179.741 179.534 0.207 RESID 22 (A): CA 55.459 55.459 55.111 0.348 RESID 22 (A): CB 17.944 17.944 18.128 -0.184 RESID 22 (A): H 7.699 7.699 8.258 -0.559 RESID 23 (W): N 120.427 120.427 119.544 0.883 RESID 23 (W): HA 4.656 4.656 4.418 0.238 RESID 23 (W): C 175.748 175.748 178.164 -2.416 RESID 23 (W): CA 57.803 57.803 61.302 -3.499 RESID 23 (W): CB 29.821 29.821 29.578 0.243 RESID 23 (W): H 8.047 8.047 8.245 -0.198 RESID 24 (V): N 118.864 118.864 119.264 -0.400 RESID 24 (V): HA 3.069 3.069 3.947 -0.878 RESID 24 (V): C 178.055 178.055 178.017 0.038 RESID 24 (V): CA 66.708 66.708 64.655 2.053 RESID 24 (V): CB 32.615 32.615 31.628 0.987 RESID 24 (V): H 8.458 8.458 7.702 0.756 RESID 25 (K): N 115.739 115.739 121.044 -5.305 RESID 25 (K): HA 3.967 3.967 4.073 -0.106 RESID 25 (K): C 178.575 178.575 178.885 -0.310 RESID 25 (K): CA 59.110 59.110 59.681 -0.571 RESID 25 (K): CB 30.272 30.272 32.048 -1.776 RESID 25 (K): H 7.628 7.628 8.024 -0.396 RESID 26 (V): N 118.900 118.900 120.136 -1.236 RESID 26 (V): HA 3.820 3.820 3.748 0.072 RESID 26 (V): C 177.236 177.236 177.720 -0.484 RESID 26 (V): CA 64.832 64.832 66.776 -1.944 RESID 26 (V): CB 30.841 30.841 31.800 -0.959 RESID 26 (V): H 7.537 7.537 7.885 -0.348 RESID 27 (V): N 119.604 119.604 119.067 0.537 RESID 27 (V): HA 2.972 2.972 3.531 -0.559 RESID 27 (V): C 179.196 179.196 178.107 1.089 RESID 27 (V): CA 65.553 65.553 66.308 -0.755 RESID 27 (V): CB 30.254 30.254 31.180 -0.926 RESID 27 (V): H 7.298 7.298 7.419 -0.121 RESID 28 (E): N 119.829 119.829 116.576 3.253 RESID 28 (E): HA 4.024 4.024 4.060 -0.036 RESID 28 (E): C 178.030 178.030 177.704 0.326 RESID 28 (E): CA 58.974 58.974 58.036 0.938 RESID 28 (E): CB 29.235 29.235 29.614 -0.379 RESID 28 (E): H 8.147 8.147 7.829 0.318 RESID 29 (E): N 116.088 116.088 118.845 -2.757 RESID 29 (E): HA 4.135 4.135 4.090 0.045 RESID 29 (E): C 178.427 178.427 177.829 0.598 RESID 29 (E): CA 57.645 57.645 58.903 -1.258 RESID 29 (E): CB 31.579 31.579 30.049 1.530 RESID 29 (E): H 7.864 7.864 7.734 0.130 RESID 30 (K): N 115.033 115.033 116.034 -1.001 RESID 30 (K): HA 4.168 4.168 4.401 -0.233 RESID 30 (K): C 176.566 176.566 175.830 0.736 RESID 30 (K): CA 56.048 56.048 56.219 -0.171 RESID 30 (K): CB 31.871 31.871 35.133 -3.262 RESID 30 (K): H 8.473 8.473 7.825 0.648 RESID 31 (A): N 122.614 122.614 120.712 1.902 RESID 31 (A): HA 3.836 3.836 4.285 -0.449 RESID 31 (A): C 174.036 174.036 175.044 -1.008 RESID 31 (A): CA 50.773 50.773 52.429 -1.656 RESID 31 (A): CB 17.970 17.970 19.693 -1.723 RESID 31 (A): H 7.738 7.738 7.824 -0.086 RESID 32 (F): N 113.865 113.865 118.519 -4.654 RESID 32 (F): HA 4.503 4.503 4.674 -0.171 RESID 32 (F): C 174.507 174.507 174.464 0.043 RESID 32 (F): CA 57.352 57.352 56.964 0.388 RESID 32 (F): CB 37.875 37.875 39.945 -2.070 RESID 32 (F): H 7.142 7.142 8.248 -1.106 RESID 33 (S): N 114.177 114.177 118.139 -3.962 RESID 33 (S): HA 4.717 4.717 4.417 0.300 RESID 33 (S): CA 56.181 56.181 58.468 -2.287 RESID 33 (S): CB 63.210 63.210 63.994 -0.784 RESID 33 (S): H 7.142 7.142 8.094 -0.952 RESID 34 (P): HA 4.268 4.268 4.431 -0.163 RESID 34 (P): C 176.765 176.765 175.743 1.022 RESID 34 (P): CA 65.427 65.427 64.225 1.202 RESID 34 (P): CB 31.427 31.427 31.795 -0.368 RESID 35 (E): N 116.435 116.435 116.706 -0.271 RESID 35 (E): HA 4.147 4.147 4.325 -0.178 RESID 35 (E): C 179.543 179.543 178.057 1.486 RESID 35 (E): CA 59.110 59.110 57.413 1.697 RESID 35 (E): CB 29.821 29.821 29.352 0.468 RESID 35 (E): H 8.257 8.257 8.468 -0.211 RESID 36 (V): N 117.143 117.143 121.417 -4.274 RESID 36 (V): HA 3.856 3.856 3.732 0.124 RESID 36 (V): C 178.699 178.699 176.882 1.817 RESID 36 (V): CA 65.846 65.846 65.867 -0.021 RESID 36 (V): CB 31.286 31.286 31.617 -0.331 RESID 36 (V): H 8.243 8.243 7.507 0.736 RESID 37 (I): N 118.552 118.552 120.782 -2.230 RESID 37 (I): HA 3.965 3.965 3.746 0.219 RESID 37 (I): CA 66.003 66.003 66.077 -0.074 RESID 37 (I): CB 41.537 41.537 34.670 6.867 RESID 37 (I): H 7.538 7.538 7.654 -0.116 RESID 38 (P): HA 4.446 4.446 4.298 0.148 RESID 38 (P): C 180.064 180.064 178.924 1.140 RESID 38 (P): CA 64.255 64.255 65.837 -1.582 RESID 38 (P): CB 30.254 30.254 31.296 -1.042 RESID 39 (M): N 115.427 115.427 118.240 -2.813 RESID 39 (M): HA 4.286 4.286 4.121 0.165 RESID 39 (M): C 175.624 175.624 178.477 -2.853 RESID 39 (M): CA 58.979 58.979 59.055 -0.076 RESID 39 (M): CB 32.013 32.013 32.574 -0.561 RESID 39 (M): H 7.038 7.038 7.725 -0.687 RESID 40 (F): N 121.364 121.364 118.409 2.955 RESID 40 (F): HA 4.404 4.404 4.313 0.091 RESID 40 (F): C 178.675 178.675 178.040 0.635 RESID 40 (F): CA 61.910 61.910 59.594 2.316 RESID 40 (F): CB 43.151 43.151 38.305 4.846 RESID 40 (F): H 8.832 8.832 8.695 0.137 RESID 41 (S): N 113.865 113.865 115.483 -1.618 RESID 41 (S): HA 3.806 3.806 4.276 -0.470 RESID 41 (S): C 175.748 175.748 176.422 -0.674 RESID 41 (S): CA 62.038 62.038 60.988 1.050 RESID 41 (S): CB 61.317 61.317 63.650 -2.333 RESID 41 (S): H 8.314 8.314 7.947 0.367 RESID 42 (A): N 121.676 121.676 123.957 -2.281 RESID 42 (A): HA 4.036 4.036 4.090 -0.054 RESID 42 (A): C 180.386 180.386 179.917 0.469 RESID 42 (A): CA 55.459 55.459 54.675 0.784 RESID 42 (A): CB 17.520 17.520 18.815 -1.295 RESID 42 (A): H 7.705 7.705 7.958 -0.253 RESID 43 (L): N 116.439 116.439 118.874 -2.435 RESID 43 (L): HA 4.102 4.102 4.161 -0.059 RESID 43 (L): C 176.393 176.393 178.302 -1.909 RESID 43 (L): CA 57.217 57.217 56.927 0.290 RESID 43 (L): CB 41.829 41.829 41.764 0.065 RESID 43 (L): H 7.791 7.791 8.128 -0.337 RESID 44 (S): N 108.865 108.865 111.863 -2.998 RESID 44 (S): HA 3.986 3.986 4.958 -0.972 RESID 44 (S): C 174.656 174.656 174.640 0.016 RESID 44 (S): CA 58.974 58.974 57.441 1.533 RESID 44 (S): CB 63.082 63.082 63.425 -0.343 RESID 44 (S): H 7.054 7.054 7.847 -0.793 RESID 45 (E): N 124.801 124.801 122.135 2.666 RESID 45 (E): HA 3.977 3.977 4.123 -0.146 RESID 45 (E): C 178.079 178.079 177.641 0.438 RESID 45 (E): CA 57.806 57.806 58.026 -0.220 RESID 45 (E): CB 28.496 28.496 29.950 -1.454 RESID 45 (E): H 7.027 7.027 7.365 -0.338 RESID 46 (G): N 114.559 114.559 111.957 2.602 RESID 46 (G): C 174.011 174.011 173.988 0.023 RESID 46 (G): CA 45.344 45.344 44.770 0.574 RESID 46 (G): H 9.209 9.209 8.727 0.482 RESID 47 (A): N 119.177 119.177 124.687 -5.510 RESID 47 (A): HA 4.387 4.387 4.019 0.368 RESID 47 (A): C 178.055 178.055 175.831 2.224 RESID 47 (A): CA 52.373 52.373 52.746 -0.373 RESID 47 (A): CB 18.556 18.556 17.398 1.158 RESID 47 (A): H 7.377 7.377 7.900 -0.523 RESID 48 (T): N 109.408 109.408 114.107 -4.699 RESID 48 (T): HA 4.336 4.336 4.711 -0.375 RESID 48 (T): CA 59.560 59.560 58.419 1.141 RESID 48 (T): CB 66.221 66.221 70.633 -4.412 RESID 48 (T): H 8.681 8.681 7.953 0.728 RESID 49 (P): C 176.690 176.690 177.146 -0.456 RESID 50 (Q): N 117.614 117.614 116.780 0.834 RESID 50 (Q): HA 4.214 4.214 4.314 -0.100 RESID 50 (Q): C 178.749 178.749 177.264 1.485 RESID 50 (Q): CA 58.705 58.705 58.191 0.514 RESID 50 (Q): CB 28.410 28.410 29.136 -0.726 RESID 50 (Q): H 8.129 8.129 8.271 -0.142 RESID 51 (D): N 119.604 119.604 121.689 -2.085 RESID 51 (D): HA 4.308 4.308 4.306 0.002 RESID 51 (D): C 178.203 178.203 178.264 -0.061 RESID 51 (D): CA 57.806 57.806 56.937 0.869 RESID 51 (D): CB 42.573 42.573 40.300 2.273 RESID 51 (D): H 7.833 7.833 8.079 -0.246 RESID 52 (L): N 119.802 119.802 117.950 1.852 RESID 52 (L): HA 4.255 4.255 3.919 0.336 RESID 52 (L): C 178.898 178.898 179.366 -0.468 RESID 52 (L): CA 57.220 57.220 57.365 -0.145 RESID 52 (L): CB 41.987 41.987 41.530 0.457 RESID 52 (L): H 8.414 8.414 7.768 0.646 RESID 53 (N): N 117.846 117.846 117.623 0.223 RESID 53 (N): HA 4.650 4.650 4.677 -0.027 RESID 53 (N): C 178.030 178.030 177.606 0.424 RESID 53 (N): CA 57.001 57.001 55.967 1.034 RESID 53 (N): CB 37.143 37.143 38.484 -1.341 RESID 53 (N): H 8.406 8.406 7.913 0.493 RESID 54 (T): N 119.604 119.604 117.605 1.999 RESID 54 (T): HA 4.123 4.123 4.051 0.072 RESID 54 (T): C 178.055 178.055 175.874 2.181 RESID 54 (T): CA 66.825 66.825 66.197 0.628 RESID 54 (T): CB 68.387 68.387 68.606 -0.219 RESID 54 (T): H 8.397 8.397 8.100 0.297 RESID 55 (M): N 121.361 121.361 119.413 1.948 RESID 55 (M): HA 4.042 4.042 3.288 0.754 RESID 55 (M): CA 60.146 60.146 57.909 2.237 RESID 55 (M): CB 32.599 32.599 31.017 1.582 RESID 55 (M): H 8.320 8.320 8.050 0.270 RESID 56 (L): N 120.658 120.658 116.508 4.150 RESID 56 (L): HA 4.403 4.403 4.252 0.151 RESID 56 (L): C 178.948 178.948 178.780 0.168 RESID 56 (L): CA 58.231 58.231 56.859 1.372 RESID 56 (L): CB 41.244 41.244 41.841 -0.597 RESID 56 (L): H 8.422 8.422 7.360 1.062 RESID 57 (N): N 115.427 115.427 118.172 -2.745 RESID 57 (N): HA 4.567 4.567 4.625 -0.058 RESID 57 (N): C 176.814 176.814 176.517 0.297 RESID 57 (N): CA 55.009 55.009 55.388 -0.379 RESID 57 (N): CB 38.022 38.022 39.146 -1.124 RESID 57 (N): H 8.496 8.496 7.749 0.747 RESID 58 (T): N 111.517 111.517 116.282 -4.765 RESID 58 (T): HA 4.149 4.149 4.430 -0.281 RESID 58 (T): C 174.358 174.358 174.282 0.076 RESID 58 (T): CA 64.381 64.381 61.977 2.404 RESID 58 (T): CB 68.775 68.775 67.885 0.890 RESID 58 (T): H 7.516 7.516 8.016 -0.500 RESID 59 (V): N 119.955 119.955 120.221 -0.266 RESID 59 (V): HA 3.893 3.893 4.042 -0.149 RESID 59 (V): C 175.822 175.822 176.905 -1.083 RESID 59 (V): CA 62.624 62.624 63.713 -1.089 RESID 59 (V): CB 30.993 30.993 31.942 -0.949 RESID 59 (V): H 7.291 7.291 7.840 -0.549 RESID 60 (G): N 114.330 114.330 108.894 5.436 RESID 60 (G): CA 44.910 44.910 45.212 -0.301 RESID 60 (G): H 8.318 8.318 8.227 0.091 RESID 61 (G): N 108.705 108.705 110.158 -1.453 RESID 61 (G): C 174.706 174.706 174.010 0.696 RESID 61 (G): CA 45.496 45.496 44.688 0.808 RESID 61 (G): H 8.290 8.290 8.352 -0.062 RESID 62 (H): N 118.549 118.549 121.649 -3.100 RESID 62 (H): HA 4.636 4.636 4.849 -0.213 RESID 62 (H): C 175.078 175.078 175.548 -0.470 RESID 62 (H): CA 55.302 55.302 54.535 0.766 RESID 62 (H): CB 28.064 28.064 29.268 -1.204 RESID 62 (H): H 8.147 8.147 8.574 -0.427 RESID 63 (Q): N 119.604 119.604 123.809 -4.205 RESID 63 (Q): HA 4.184 4.184 3.968 0.216 RESID 63 (Q): C 178.352 178.352 176.770 1.582 RESID 63 (Q): CA 59.642 59.642 59.314 0.328 RESID 63 (Q): CB 28.098 28.098 27.832 0.266 RESID 63 (Q): H 8.405 8.405 8.196 0.209 RESID 64 (A): N 121.364 121.364 121.649 -0.285 RESID 64 (A): HA 4.097 4.097 4.142 -0.045 RESID 64 (A): C 180.486 180.486 179.291 1.195 RESID 64 (A): CA 54.716 54.716 54.181 0.535 RESID 64 (A): CB 17.813 17.813 17.771 0.042 RESID 64 (A): H 8.690 8.690 8.306 0.384 RESID 65 (A): N 121.676 121.676 121.445 0.231 RESID 65 (A): HA 3.938 3.938 4.063 -0.125 RESID 65 (A): C 179.196 179.196 179.432 -0.236 RESID 65 (A): CA 54.288 54.288 54.641 -0.353 RESID 65 (A): CB 18.399 18.399 18.700 -0.301 RESID 65 (A): H 7.954 7.954 7.960 -0.006 RESID 66 (M): N 116.791 116.791 118.196 -1.405 RESID 66 (M): HA 4.277 4.277 4.152 0.125 RESID 66 (M): C 178.278 178.278 178.923 -0.645 RESID 66 (M): CA 55.894 55.894 56.916 -1.022 RESID 66 (M): CB 30.284 30.284 31.320 -1.036 RESID 66 (M): H 8.238 8.238 8.308 -0.070 RESID 67 (Q): N 119.955 119.955 119.398 0.557 RESID 67 (Q): HA 4.053 4.053 4.110 -0.057 RESID 67 (Q): C 179.369 179.369 178.666 0.703 RESID 67 (Q): CA 58.705 58.705 58.449 0.256 RESID 67 (Q): CB 27.473 27.473 27.861 -0.388 RESID 67 (Q): H 8.395 8.395 8.359 0.036 RESID 68 (M): N 119.955 119.955 119.088 0.867 RESID 68 (M): HA 4.198 4.198 4.154 0.044 RESID 68 (M): CA 58.393 58.393 58.540 -0.147 RESID 68 (M): CB 31.443 31.443 32.330 -0.887 RESID 68 (M): H 7.684 7.684 7.882 -0.198 RESID 69 (L): N 122.926 122.926 121.563 1.363 RESID 69 (L): HA 3.820 3.820 4.029 -0.209 RESID 69 (L): C 178.303 178.303 178.172 0.131 RESID 69 (L): CA 58.817 58.817 58.542 0.275 RESID 69 (L): CB 41.244 41.244 41.293 -0.049 RESID 69 (L): H 8.385 8.385 8.347 0.038 RESID 70 (K): N 118.900 118.900 119.258 -0.358 RESID 70 (K): HA 3.968 3.968 3.881 0.087 RESID 70 (K): C 178.303 178.303 178.861 -0.558 RESID 70 (K): CA 59.402 59.402 59.061 0.341 RESID 70 (K): CB 31.871 31.871 31.668 0.203 RESID 70 (K): H 8.408 8.408 8.137 0.271 RESID 71 (E): N 118.549 118.549 118.237 0.312 RESID 71 (E): HA 4.075 4.075 4.060 0.015 RESID 71 (E): C 179.344 179.344 179.113 0.231 RESID 71 (E): CA 59.110 59.110 59.422 -0.312 RESID 71 (E): CB 28.357 28.357 29.230 -0.873 RESID 71 (E): H 8.146 8.146 7.984 0.162 RESID 72 (T): N 117.494 117.494 116.075 1.419 RESID 72 (T): HA 4.019 4.019 4.185 -0.166 RESID 72 (T): C 176.789 176.789 176.792 -0.003 RESID 72 (T): CA 66.589 66.589 66.307 0.282 RESID 72 (T): CB 69.068 69.068 68.516 0.552 RESID 72 (T): H 7.792 7.792 7.962 -0.170 RESID 73 (I): N 121.364 121.364 120.770 0.594 RESID 73 (I): HA 3.542 3.542 3.232 0.310 RESID 73 (I): C 176.938 176.938 177.390 -0.452 RESID 73 (I): CA 61.390 61.390 64.833 -3.443 RESID 73 (I): CB 37.143 37.143 36.986 0.157 RESID 73 (I): H 8.314 8.314 8.216 0.098 RESID 74 (N): N 115.739 115.739 118.843 -3.104 RESID 74 (N): HA 4.052 4.052 4.326 -0.274 RESID 74 (N): C 178.253 178.253 177.265 0.988 RESID 74 (N): CA 56.631 56.631 57.022 -0.391 RESID 74 (N): CB 37.802 37.802 38.671 -0.869 RESID 74 (N): H 8.521 8.521 8.276 0.245 RESID 75 (E): N 121.972 121.972 119.502 2.470 RESID 75 (E): HA 4.088 4.088 4.015 0.073 RESID 75 (E): C 178.724 178.724 178.991 -0.267 RESID 75 (E): CA 59.110 59.110 59.413 -0.302 RESID 75 (E): CB 28.586 28.586 28.909 -0.323 RESID 75 (E): H 7.860 7.860 8.249 -0.389 RESID 76 (E): N 121.051 121.051 120.659 0.392 RESID 76 (E): HA 4.504 4.504 4.280 0.224 RESID 76 (E): C 178.600 178.600 178.755 -0.155 RESID 76 (E): CA 57.806 57.806 59.038 -1.232 RESID 76 (E): CB 30.272 30.272 29.076 1.196 RESID 76 (E): H 8.291 8.291 7.791 0.500 RESID 77 (A): N 122.614 122.614 121.636 0.978 RESID 77 (A): HA 3.822 3.822 4.106 -0.284 RESID 77 (A): C 178.724 178.724 179.412 -0.688 RESID 77 (A): CA 53.702 53.702 54.946 -1.244 RESID 77 (A): CB 16.799 16.799 18.297 -1.498 RESID 77 (A): H 8.253 8.253 7.986 0.267 RESID 78 (A): N 118.900 118.900 121.473 -2.573 RESID 78 (A): HA 4.275 4.275 4.062 0.213 RESID 78 (A): C 180.585 180.585 179.740 0.845 RESID 78 (A): CA 53.838 53.838 55.199 -1.361 RESID 78 (A): CB 18.556 18.556 18.446 0.110 RESID 78 (A): H 7.579 7.579 8.166 -0.587 RESID 79 (E): N 122.416 122.416 118.400 4.016 RESID 79 (E): HA 4.119 4.119 4.094 0.025 RESID 79 (E): C 176.268 176.268 178.683 -2.415 RESID 79 (E): CA 58.524 58.524 58.803 -0.279 RESID 79 (E): CB 28.650 28.650 29.387 -0.737 RESID 79 (E): H 7.879 7.879 8.199 -0.320 RESID 80 (W): N 122.416 122.416 123.451 -1.035 RESID 80 (W): HA 4.184 4.184 4.544 -0.360 RESID 80 (W): C 179.517 179.517 177.830 1.687 RESID 80 (W): CA 61.160 61.160 61.175 -0.015 RESID 80 (W): H 8.279 8.279 8.287 -0.008 RESID 81 (D): N 119.489 119.489 119.021 0.468 RESID 81 (D): HA 4.385 4.385 4.520 -0.135 RESID 81 (D): C 178.774 178.774 177.667 1.107 RESID 81 (D): CA 57.059 57.059 58.240 -1.181 RESID 81 (D): CB 40.230 40.230 41.073 -0.843 RESID 81 (D): H 8.140 8.140 8.390 -0.250 RESID 82 (R): N 119.252 119.252 119.373 -0.121 RESID 82 (R): HA 3.986 3.986 4.134 -0.148 RESID 82 (R): C 178.005 178.005 177.896 0.109 RESID 82 (R): CA 58.817 58.817 58.459 0.358 RESID 82 (R): CB 30.407 30.407 30.357 0.050 RESID 82 (R): H 7.836 7.836 7.759 0.077 RESID 83 (L): N 118.239 118.239 115.985 2.254 RESID 83 (L): HA 3.903 3.903 4.288 -0.385 RESID 83 (L): C 175.723 175.723 176.924 -1.201 RESID 83 (L): CA 55.461 55.461 56.429 -0.968 RESID 83 (L): CB 42.122 42.122 42.226 -0.104 RESID 83 (L): H 7.548 7.548 7.816 -0.268 RESID 84 (H): N 117.143 117.143 118.279 -1.136 RESID 84 (H): HA 4.717 4.717 4.717 0.000 RESID 84 (H): CA 52.666 52.666 53.635 -0.969 RESID 84 (H): CB 26.737 26.737 30.012 -3.275 RESID 84 (H): H 7.790 7.790 7.854 -0.064 RESID 85 (P): HA 4.484 4.484 4.316 0.168 RESID 85 (P): C 177.385 177.385 175.216 2.169 RESID 85 (P): CA 63.082 63.082 63.114 -0.032 RESID 85 (P): CB 31.427 31.427 31.241 0.186 RESID 86 (V): N 120.114 120.114 123.605 -3.491 RESID 86 (V): HA 3.979 3.979 4.000 -0.021 RESID 86 (V): C 176.194 176.194 174.952 1.242 RESID 86 (V): CA 61.745 61.745 61.105 0.640 RESID 86 (V): CB 32.164 32.164 33.535 -1.371 RESID 86 (V): H 8.153 8.153 7.666 0.487 RESID 87 (H): N 124.489 124.489 127.293 -2.804 RESID 87 (H): HA 4.584 4.584 4.828 -0.244 RESID 87 (H): C 174.110 174.110 174.006 0.104 RESID 87 (H): CA 55.009 55.009 54.725 0.284 RESID 87 (H): CB 28.357 28.357 29.281 -0.924 RESID 87 (H): H 8.904 8.904 8.318 0.586 RESID 88 (A): N 126.988 126.988 125.462 1.526 RESID 88 (A): HA 4.302 4.302 4.344 -0.042 RESID 88 (A): C 177.360 177.360 177.306 0.054 RESID 88 (A): CA 51.202 51.202 52.910 -1.708 RESID 88 (A): CB 18.399 18.399 19.640 -1.241 RESID 88 (A): H 8.474 8.474 7.936 0.538 RESID 89 (G): N 108.584 108.584 107.844 0.740 RESID 89 (G): CA 44.323 44.323 44.377 -0.054 RESID 89 (G): H 8.023 8.023 8.258 -0.235 RESID 90 (P): HA 4.491 4.491 4.566 -0.075 RESID 90 (P): C 176.616 176.616 176.718 -0.102 RESID 90 (P): CA 62.917 62.917 62.264 0.653 RESID 90 (P): CB 32.164 32.164 32.648 -0.484 RESID 91 (I): N 121.361 121.361 122.061 -0.700 RESID 91 (I): HA 4.163 4.163 3.913 0.250 RESID 91 (I): C 175.624 175.624 175.982 -0.358 RESID 91 (I): CA 59.402 59.402 61.122 -1.720 RESID 91 (I): CB 38.608 38.608 37.605 1.003 RESID 91 (I): H 8.171 8.171 8.320 -0.149 RESID 92 (A): N 130.113 130.113 133.079 -2.966 RESID 92 (A): HA 4.451 4.451 4.906 -0.455 RESID 92 (A): CA 50.773 50.773 49.545 1.228 RESID 92 (A): CB 16.349 16.349 20.102 -3.753 RESID 92 (A): H 8.306 8.306 8.340 -0.034 RESID 93 (P): HA 4.366 4.366 4.312 0.054 RESID 93 (P): C 178.055 178.055 177.429 0.626 RESID 93 (P): CA 63.503 63.503 63.756 -0.253 RESID 93 (P): CB 30.407 30.407 30.946 -0.539 RESID 94 (G): N 111.052 111.052 113.787 -2.735 RESID 94 (G): C 174.036 174.036 173.936 0.100 RESID 94 (G): CA 45.051 45.051 44.785 0.266 RESID 94 (G): H 8.653 8.653 8.804 -0.151 RESID 95 (Q): N 119.177 119.177 120.491 -1.314 RESID 95 (Q): HA 4.484 4.484 4.631 -0.147 RESID 95 (Q): C 175.003 175.003 175.189 -0.186 RESID 95 (Q): CA 54.289 54.289 54.519 -0.230 RESID 95 (Q): CB 27.929 27.929 29.961 -2.032 RESID 95 (Q): H 7.775 7.775 7.834 -0.059 RESID 96 (M): N 120.427 120.427 119.837 0.590 RESID 96 (M): HA 4.368 4.368 4.238 0.130 RESID 96 (M): C 175.946 175.946 176.872 -0.926 RESID 96 (M): CA 54.289 54.289 56.035 -1.746 RESID 96 (M): CB 34.372 34.372 32.521 1.851 RESID 96 (M): H 8.408 8.408 8.439 -0.031 RESID 97 (R): N 122.926 122.926 120.150 2.776 RESID 97 (R): HA 4.456 4.456 4.336 0.120 RESID 97 (R): C 174.706 174.706 174.620 0.086 RESID 97 (R): CA 54.645 54.645 55.406 -0.761 RESID 97 (R): CB 30.272 30.272 31.409 -1.137 RESID 97 (R): H 8.694 8.694 8.063 0.631 RESID 98 (E): N 123.119 123.119 118.119 5.000 RESID 98 (E): HA 4.336 4.336 4.868 -0.532 RESID 98 (E): CA 53.838 53.838 53.803 0.035 RESID 98 (E): CB 29.082 29.082 31.677 -2.595 RESID 98 (E): H 8.695 8.695 8.447 0.248 RESID 99 (P): HA 4.190 4.190 4.771 -0.581 RESID 99 (P): C 177.186 177.186 175.436 1.750 RESID 99 (P): CA 62.489 62.489 63.555 -1.066 RESID 99 (P): CB 33.772 33.772 32.997 0.775 RESID 100 (R): N 121.713 121.713 121.491 0.222 RESID 100 (R): HA 4.725 4.725 4.928 -0.203 RESID 100 (R): CA 52.959 52.959 56.118 -3.159 RESID 100 (R): CB 28.514 28.514 33.065 -4.551 RESID 100 (R): H 9.784 9.784 8.041 1.743 RESID 101 (G): N 117.130 117.130 111.413 5.717 RESID 101 (G): C 175.896 175.896 176.271 -0.375 RESID 101 (G): CA 48.427 48.427 47.308 1.119 RESID 101 (G): H 7.330 7.330 9.047 -1.717 RESID 102 (S): N 114.490 114.490 115.334 -0.844 RESID 102 (S): HA 4.117 4.117 4.296 -0.179 RESID 102 (S): C 176.715 176.715 175.484 1.231 RESID 102 (S): CA 60.867 60.867 61.117 -0.250 RESID 102 (S): CB 62.489 62.489 63.372 -0.883 RESID 102 (S): H 9.209 9.209 8.240 0.969 RESID 103 (D): N 122.768 122.768 121.665 1.103 RESID 103 (D): HA 4.351 4.351 4.635 -0.284 RESID 103 (D): C 179.667 179.667 178.741 0.926 RESID 103 (D): CA 56.634 56.634 56.211 0.423 RESID 103 (D): CB 35.530 35.530 41.038 -5.508 RESID 103 (D): H 7.060 7.060 7.790 -0.730 RESID 104 (I): N 124.176 124.176 120.137 4.039 RESID 104 (I): HA 2.989 2.989 3.831 -0.842 RESID 104 (I): C 172.498 172.498 176.943 -4.445 RESID 104 (I): CA 63.439 63.439 63.478 -0.039 RESID 104 (I): CB 39.544 39.544 38.028 1.516 RESID 104 (I): H 7.218 7.218 8.528 -1.310 RESID 105 (A): N 111.869 111.869 120.574 -8.705 RESID 105 (A): HA 2.258 2.258 4.425 -2.167 RESID 105 (A): C 177.112 177.112 177.604 -0.492 RESID 105 (A): CA 49.599 49.599 53.428 -3.829 RESID 105 (A): CB 17.227 17.227 19.261 -2.034 RESID 105 (A): H 6.879 6.879 7.642 -0.763 RESID 106 (G): N 101.366 101.366 104.267 -2.901 RESID 106 (G): C 173.614 173.614 174.771 -1.157 RESID 106 (G): H 6.865 6.865 8.150 -1.285 RESID 107 (T): N 112.924 112.924 116.244 -3.320 RESID 107 (T): HA 4.634 4.634 4.282 0.352 RESID 107 (T): C 176.913 176.913 175.793 1.120 RESID 107 (T): CA 63.210 63.210 64.355 -1.145 RESID 107 (T): CB 69.360 69.360 69.679 -0.319 RESID 107 (T): H 8.137 8.137 8.120 0.017 RESID 108 (T): N 105.428 105.428 115.070 -9.642 RESID 108 (T): HA 4.549 4.549 4.523 0.026 RESID 108 (T): C 173.068 173.068 173.822 -0.754 RESID 108 (T): CA 60.574 60.574 61.652 -1.078 RESID 108 (T): CB 68.775 68.775 69.327 -0.552 RESID 108 (T): H 7.045 7.045 8.319 -1.274 RESID 109 (S): N 111.365 111.365 118.184 -6.819 RESID 109 (S): HA 5.165 5.165 4.553 0.612 RESID 109 (S): C 173.962 173.962 174.337 -0.375 RESID 109 (S): CA 53.252 53.252 58.037 -4.785 RESID 109 (S): CB 66.139 66.139 64.481 1.657 RESID 109 (S): H 7.040 7.040 7.755 -0.715 RESID 110 (T): N 112.221 112.221 114.961 -2.740 RESID 110 (T): HA 4.592 4.592 4.642 -0.050 RESID 110 (T): C 175.698 175.698 174.702 0.996 RESID 110 (T): CA 59.110 59.110 61.066 -1.956 RESID 110 (T): CB 70.104 70.104 71.381 -1.277 RESID 110 (T): H 8.663 8.663 8.290 0.373 RESID 111 (L): N 121.676 121.676 124.910 -3.234 RESID 111 (L): HA 4.009 4.009 3.859 0.150 RESID 111 (L): C 177.881 177.881 178.637 -0.756 RESID 111 (L): CA 57.938 57.938 59.637 -1.699 RESID 111 (L): CB 40.591 40.591 41.708 -1.117 RESID 111 (L): H 8.697 8.697 8.851 -0.154 RESID 112 (Q): N 114.490 114.490 118.681 -4.191 RESID 112 (Q): HA 3.853 3.853 4.040 -0.187 RESID 112 (Q): C 179.394 179.394 177.947 1.447 RESID 112 (Q): CA 59.565 59.565 58.699 0.866 RESID 112 (Q): CB 27.910 27.910 27.553 0.357 RESID 112 (Q): H 8.089 8.089 8.558 -0.469 RESID 113 (E): N 119.877 119.877 120.404 -0.527 RESID 113 (E): HA 3.323 3.323 3.933 -0.610 RESID 113 (E): C 177.059 177.059 178.884 -1.825 RESID 113 (E): H 7.680 7.680 8.434 -0.754 RESID 114 (Q): N 116.439 116.439 119.508 -3.069 RESID 114 (Q): HA 4.207 4.207 4.064 0.143 RESID 114 (Q): C 178.749 178.749 178.516 0.233 RESID 114 (Q): CA 58.974 58.974 59.742 -0.768 RESID 114 (Q): CB 29.528 29.528 28.584 0.944 RESID 114 (Q): H 7.804 7.804 8.238 -0.434 RESID 115 (I): N 117.302 117.302 119.313 -2.011 RESID 115 (I): HA 3.919 3.919 3.763 0.156 RESID 115 (I): C 179.468 179.468 178.228 1.240 RESID 115 (I): CA 62.489 62.489 64.914 -2.425 RESID 115 (I): CB 37.729 37.729 37.475 0.254 RESID 115 (I): H 8.498 8.498 8.361 0.138 RESID 116 (G): N 119.604 119.604 107.454 12.150 RESID 116 (G): C 175.946 175.946 175.681 0.265 RESID 116 (G): CA 48.430 48.430 47.001 1.429 RESID 116 (G): H 8.169 8.169 8.181 -0.012 RESID 117 (W): N 121.361 121.361 123.654 -2.293 RESID 117 (W): HA 4.435 4.435 4.581 -0.146 RESID 117 (W): C 178.848 178.848 178.722 0.126 RESID 117 (W): CA 62.496 62.496 59.039 3.457 RESID 117 (W): CB 27.323 27.323 29.939 -2.616 RESID 117 (W): H 8.273 8.273 7.895 0.378 RESID 118 (M): N 116.439 116.439 116.661 -0.222 RESID 118 (M): HA 4.051 4.051 3.987 0.064 RESID 118 (M): C 177.286 177.286 177.877 -0.591 RESID 118 (M): CA 59.565 59.565 59.032 0.533 RESID 118 (M): CB 29.668 29.668 31.620 -1.952 RESID 118 (M): H 8.514 8.514 8.201 0.313 RESID 119 (T): N 103.866 103.866 112.555 -8.689 RESID 119 (T): HA 4.616 4.616 4.239 0.377 RESID 119 (T): C 173.565 173.565 174.768 -1.203 RESID 119 (T): CA 60.574 60.574 63.097 -2.523 RESID 119 (T): CB 69.946 69.946 69.425 0.521 RESID 119 (T): H 7.817 7.817 8.046 -0.229 RESID 120 (H): N 123.205 123.205 119.869 3.336 RESID 120 (H): HA 4.285 4.285 4.760 -0.475 RESID 120 (H): C 171.878 171.878 173.477 -1.599 RESID 120 (H): CA 56.634 56.634 55.374 1.260 RESID 120 (H): H 7.052 7.052 7.662 -0.610 RESID 121 (N): N 119.955 119.955 119.464 0.491 RESID 121 (N): HA 5.079 5.079 4.806 0.273 RESID 121 (N): CA 48.859 48.859 51.036 -2.177 RESID 121 (N): CB 39.193 39.193 38.236 0.957 RESID 121 (N): H 7.538 7.538 7.552 -0.014 RESID 122 (P): CB 33.096 33.096 31.186 1.910 RESID 123 (P): HA 4.539 4.539 4.292 0.247 RESID 123 (P): C 176.070 176.070 175.486 0.584 RESID 123 (P): CA 63.668 63.668 63.324 0.344 RESID 123 (P): CB 31.427 31.427 31.094 0.333 RESID 124 (I): N 122.416 122.416 124.642 -2.226 RESID 124 (I): HA 4.185 4.185 4.200 -0.015 RESID 124 (I): CA 59.110 59.110 57.644 1.466 RESID 124 (I): CB 39.193 39.193 38.392 0.801 RESID 124 (I): H 8.276 8.276 7.334 0.942 RESID 125 (P): HA 4.335 4.335 4.385 -0.050 RESID 125 (P): C 176.614 176.614 177.451 -0.837 RESID 125 (P): CA 61.910 61.910 62.240 -0.330 RESID 125 (P): CB 34.358 34.358 32.008 2.350 RESID 126 (V): N 115.115 115.115 120.408 -5.293 RESID 126 (V): HA 3.492 3.492 4.018 -0.526 RESID 126 (V): C 176.393 176.393 176.892 -0.499 RESID 126 (V): CA 64.246 64.246 64.097 0.149 RESID 126 (V): CB 29.668 29.668 31.323 -1.655 RESID 126 (V): H 8.987 8.987 8.342 0.645 RESID 127 (G): N 106.990 106.990 108.538 -1.548 RESID 127 (G): CA 46.516 46.516 46.592 -0.076 RESID 127 (G): H 7.916 7.916 8.615 -0.699 RESID 128 (E): N 121.676 121.676 121.542 0.134 RESID 128 (E): HA 4.002 4.002 3.957 0.045 RESID 128 (E): C 179.444 179.444 178.850 0.594 RESID 128 (E): CA 58.817 58.817 59.306 -0.489 RESID 128 (E): CB 29.082 29.082 29.184 -0.102 RESID 128 (E): H 7.403 7.403 8.429 -1.026 RESID 129 (I): N 121.010 121.010 115.543 5.467 RESID 129 (I): HA 3.188 3.188 3.226 -0.038 RESID 129 (I): C 175.971 175.971 176.938 -0.967 RESID 129 (I): CA 65.846 65.846 64.098 1.748 RESID 129 (I): CB 39.058 39.058 36.903 2.155 RESID 129 (I): H 8.152 8.152 7.162 0.991 RESID 130 (Y): N 116.364 116.364 122.282 -5.918 RESID 130 (Y): HA 3.623 3.623 4.127 -0.504 RESID 130 (Y): C 178.526 178.526 177.340 1.186 RESID 130 (Y): H 7.470 7.470 7.342 0.128 RESID 131 (K): N 116.791 116.791 118.123 -1.332 RESID 131 (K): HA 3.678 3.678 3.914 -0.236 RESID 131 (K): C 177.608 177.608 178.665 -1.057 RESID 131 (K): CA 60.731 60.731 59.694 1.037 RESID 131 (K): CB 31.871 31.871 31.483 0.388 RESID 131 (K): H 7.896 7.896 8.742 -0.846 RESID 132 (R): N 117.302 117.302 120.523 -3.221 RESID 132 (R): HA 4.102 4.102 3.976 0.126 RESID 132 (R): CA 58.388 58.388 59.305 -0.917 RESID 132 (R): CB 28.943 28.943 29.965 -1.022 RESID 132 (R): H 7.443 7.443 7.580 -0.137 RESID 133 (W): N 121.361 121.361 119.104 2.257 RESID 133 (W): HA 4.670 4.670 4.536 0.134 RESID 133 (W): C 178.129 178.129 178.920 -0.791 RESID 133 (W): CA 59.110 59.110 58.637 0.473 RESID 133 (W): CB 27.929 27.929 28.867 -0.938 RESID 133 (W): H 8.062 8.062 7.860 0.202 RESID 134 (I): N 119.252 119.252 118.711 0.541 RESID 134 (I): HA 3.542 3.542 3.546 -0.004 RESID 134 (I): C 178.129 178.129 178.326 -0.197 RESID 134 (I): CA 65.553 65.553 65.402 0.151 RESID 134 (I): CB 37.875 37.875 36.997 0.878 RESID 134 (I): H 8.416 8.416 8.585 -0.169 RESID 135 (I): N 121.051 121.051 119.475 1.576 RESID 135 (I): HA 3.471 3.471 3.775 -0.304 RESID 135 (I): C 178.625 178.625 178.310 0.315 RESID 135 (I): CA 65.418 65.418 63.582 1.836 RESID 135 (I): CB 38.472 38.472 36.845 1.627 RESID 135 (I): H 8.681 8.681 8.216 0.465 RESID 136 (L): N 121.715 121.715 121.259 0.456 RESID 136 (L): HA 4.254 4.254 3.945 0.309 RESID 136 (L): C 180.560 180.560 179.145 1.415 RESID 136 (L): CA 58.817 58.817 58.810 0.007 RESID 136 (L): CB 41.244 41.244 41.575 -0.331 RESID 136 (L): H 8.291 8.291 8.364 -0.073 RESID 137 (G): N 107.650 107.650 106.132 1.518 RESID 137 (G): C 175.351 175.351 175.711 -0.360 RESID 137 (G): CA 44.916 44.916 47.152 -2.236 RESID 137 (G): H 8.020 8.020 8.330 -0.310 RESID 138 (L): N 121.051 121.051 122.965 -1.914 RESID 138 (L): HA 3.936 3.936 3.871 0.065 RESID 138 (L): C 178.699 178.699 178.329 0.370 RESID 138 (L): CA 58.974 58.974 57.901 1.073 RESID 138 (L): CB 41.355 41.355 41.838 -0.483 RESID 138 (L): H 9.388 9.388 7.866 1.522 RESID 139 (N): N 115.739 115.739 117.078 -1.339 RESID 139 (N): HA 4.372 4.372 4.288 0.084 RESID 139 (N): C 177.583 177.583 177.255 0.328 RESID 139 (N): CA 57.645 57.645 56.436 1.209 RESID 139 (N): CB 38.388 38.388 38.432 -0.044 RESID 139 (N): H 8.476 8.476 8.279 0.197 RESID 140 (K): N 119.252 119.252 121.108 -1.856 RESID 140 (K): HA 4.096 4.096 4.056 0.040 RESID 140 (K): C 177.558 177.558 178.864 -1.306 RESID 140 (K): CA 59.565 59.565 59.391 0.174 RESID 140 (K): CB 32.599 32.599 32.439 0.160 RESID 140 (K): H 7.523 7.523 7.514 0.009 RESID 141 (I): N 120.307 120.307 120.249 0.058 RESID 141 (I): HA 3.753 3.753 3.651 0.102 RESID 141 (I): C 178.055 178.055 177.725 0.330 RESID 141 (I): CA 65.854 65.854 65.361 0.493 RESID 141 (I): CB 37.887 37.887 37.927 -0.040 RESID 141 (I): H 7.690 7.690 8.349 -0.659 RESID 142 (V): N 118.900 118.900 118.388 0.512 RESID 142 (V): HA 3.964 3.964 2.981 0.983 RESID 142 (V): C 178.179 178.179 177.890 0.289 RESID 142 (V): CA 64.862 64.862 65.656 -0.794 RESID 142 (V): CB 31.579 31.579 31.283 0.296 RESID 142 (V): H 8.565 8.565 7.877 0.688 RESID 143 (R): N 117.846 117.846 119.443 -1.597 RESID 143 (R): HA 4.133 4.133 3.960 0.173 RESID 143 (R): C 178.699 178.699 178.914 -0.215 RESID 143 (R): CA 58.393 58.393 58.725 -0.332 RESID 143 (R): H 7.442 7.442 7.699 -0.257 RESID 144 (M): N 117.846 117.846 118.016 -0.170 RESID 144 (M): HA 4.177 4.177 4.093 0.084 RESID 144 (M): C 176.715 176.715 177.161 -0.446 RESID 144 (M): CA 57.059 57.059 59.226 -2.167 RESID 144 (M): CB 32.599 32.599 32.657 -0.058 RESID 144 (M): H 7.772 7.772 7.582 0.190 RESID 145 (Y): N 116.989 116.989 111.462 5.527 RESID 145 (Y): HA 4.567 4.567 4.768 -0.201 RESID 145 (Y): C 175.673 175.673 175.076 0.597 RESID 145 (Y): CA 57.806 57.806 55.355 2.451 RESID 145 (Y): CB 38.461 38.461 36.702 1.759 RESID 145 (Y): H 7.903 7.903 6.954 0.949 RESID 146 (S): N 117.315 117.315 116.807 0.508 RESID 146 (S): HA 4.753 4.753 5.061 -0.308 RESID 146 (S): CA 55.888 55.888 54.227 1.661 RESID 146 (S): CB 63.503 63.503 63.611 -0.109 RESID 146 (S): H 7.782 7.782 7.734 0.048 RESID 147 (P): HA 4.112 4.112 4.517 -0.405 RESID 147 (P): C 177.360 177.360 177.839 -0.479 RESID 147 (P): CA 62.489 62.489 64.029 -1.540 RESID 147 (P): CB 31.142 31.142 31.935 -0.793 RESID 148 (T): N 114.330 114.330 112.312 2.018 RESID 148 (T): HA 4.215 4.215 4.358 -0.143 RESID 148 (T): C 174.234 174.234 175.314 -1.080 RESID 148 (T): CA 61.910 61.910 63.025 -1.115 RESID 148 (T): CB 68.944 68.944 68.357 0.587 RESID 148 (T): H 8.090 8.090 7.900 0.190 RESID 149 (S): N 116.989 116.989 116.744 0.245 RESID 149 (S): HA 4.455 4.455 4.474 -0.019 RESID 149 (S): C 178.575 178.575 175.635 2.940 RESID 149 (S): CA 57.499 57.499 59.416 -1.917 RESID 149 (S): CB 64.089 64.089 63.318 0.771 RESID 149 (S): H 8.250 8.250 7.725 0.525 RESID 150 (I): N 122.301 122.301 121.909 0.392 RESID 150 (I): HA 4.074 4.074 3.730 0.344 RESID 150 (I): C 178.451 178.451 177.754 0.697 RESID 150 (I): CA 60.867 60.867 64.161 -3.294 RESID 150 (I): CB 40.220 40.220 37.085 3.135 RESID 150 (I): H 7.877 7.877 7.420 0.457 RESID 151 (L): N 118.864 118.864 116.104 2.760 RESID 151 (L): HA 3.853 3.853 4.126 -0.273 RESID 151 (L): C 177.608 177.608 177.541 0.067 RESID 151 (L): CA 57.217 57.217 57.523 -0.306 RESID 151 (L): CB 40.788 40.788 41.277 -0.489 RESID 151 (L): H 7.544 7.544 7.872 -0.329 RESID 152 (D): N 115.736 115.736 119.401 -3.665 RESID 152 (D): HA 4.624 4.624 4.540 0.084 RESID 152 (D): C 175.772 175.772 176.848 -1.076 RESID 152 (D): CA 53.252 53.252 56.481 -3.229 RESID 152 (D): CB 40.410 40.410 41.251 -0.841 RESID 152 (D): H 7.610 7.610 8.311 -0.701 RESID 153 (I): N 121.699 121.699 120.982 0.717 RESID 153 (I): HA 4.151 4.151 3.969 0.182 RESID 153 (I): C 173.713 173.713 174.443 -0.730 RESID 153 (I): CA 59.402 59.402 61.336 -1.934 RESID 153 (I): CB 35.093 35.093 36.038 -0.945 RESID 153 (I): H 7.406 7.406 7.392 0.014 RESID 154 (R): N 124.877 124.877 128.042 -3.165 RESID 154 (R): HA 4.750 4.750 4.724 0.026 RESID 154 (R): C 175.723 175.723 175.002 0.721 RESID 154 (R): CA 53.838 53.838 54.128 -0.290 RESID 154 (R): CB 30.272 30.272 33.364 -3.092 RESID 154 (R): H 8.193 8.193 7.665 0.528 RESID 155 (Q): N 126.363 126.363 124.432 1.931 RESID 155 (Q): HA 3.720 3.720 3.378 0.342 RESID 155 (Q): C 177.037 177.037 175.400 1.637 RESID 155 (Q): CA 54.875 54.875 55.786 -0.911 RESID 155 (Q): CB 26.151 26.151 28.384 -2.233 RESID 155 (Q): H 7.647 7.647 8.034 -0.387 RESID 156 (G): N 116.439 116.439 112.654 3.785 RESID 156 (G): CA 44.465 44.465 42.260 2.205 RESID 156 (G): H 9.772 9.772 8.352 1.420 RESID 157 (P): HA 4.372 4.372 4.393 -0.021 RESID 157 (P): C 178.551 178.551 177.453 1.098 RESID 157 (P): CA 64.832 64.832 64.495 0.338 RESID 157 (P): CB 30.857 30.857 32.062 -1.205 RESID 158 (K): N 116.364 116.364 118.896 -2.532 RESID 158 (K): HA 4.277 4.277 4.458 -0.181 RESID 158 (K): C 175.499 175.499 175.706 -0.207 RESID 158 (K): CA 54.423 54.423 55.557 -1.134 RESID 158 (K): CB 31.427 31.427 32.820 -1.393 RESID 158 (K): H 8.511 8.511 8.203 0.308 RESID 159 (E): N 125.580 125.580 121.760 3.820 RESID 159 (E): HA 4.537 4.537 4.598 -0.061 RESID 159 (E): CA 54.874 54.874 53.969 0.905 RESID 159 (E): CB 30.993 30.993 30.575 0.418 RESID 159 (E): H 6.922 6.922 7.736 -0.814 RESID 160 (P): HA 4.556 4.556 4.581 -0.025 RESID 160 (P): C 177.410 177.410 177.036 0.374 RESID 161 (F): N 128.041 128.041 127.611 0.430 RESID 161 (F): HA 4.381 4.381 4.264 0.117 RESID 161 (F): C 176.740 176.740 176.808 -0.068 RESID 161 (F): CA 61.910 61.910 61.725 0.185 RESID 161 (F): CB 38.608 38.608 39.377 -0.769 RESID 161 (F): H 9.424 9.424 8.980 0.444 RESID 162 (R): N 115.115 115.115 120.024 -4.909 RESID 162 (R): HA 3.711 3.711 3.898 -0.187 RESID 162 (R): C 177.162 177.162 178.119 -0.957 RESID 162 (R): CA 59.695 59.695 59.636 0.059 RESID 162 (R): CB 29.646 29.646 29.334 0.312 RESID 162 (R): H 8.989 8.989 8.550 0.439 RESID 163 (D): N 118.239 118.239 116.031 2.208 RESID 163 (D): HA 4.302 4.302 4.441 -0.139 RESID 163 (D): C 178.055 178.055 178.083 -0.028 RESID 163 (D): CA 56.474 56.474 57.302 -0.828 RESID 163 (D): CB 39.644 39.644 40.307 -0.663 RESID 163 (D): H 6.863 6.863 8.527 -1.664 RESID 164 (Y): N 124.174 124.174 122.397 1.777 RESID 164 (Y): HA 4.455 4.455 4.187 0.268 RESID 164 (Y): C 177.459 177.459 177.508 -0.049 RESID 164 (Y): CA 57.217 57.217 61.033 -3.816 RESID 164 (Y): CB 37.729 37.729 38.675 -0.946 RESID 164 (Y): H 7.469 7.469 8.208 -0.739 RESID 165 (V): N 119.955 119.955 118.031 1.924 RESID 165 (V): HA 2.690 2.690 3.268 -0.578 RESID 165 (V): C 177.658 177.658 176.909 0.749 RESID 165 (V): CA 66.013 66.013 65.513 0.500 RESID 165 (V): CB 30.857 30.857 31.357 -0.500 RESID 165 (V): H 8.153 8.153 8.232 -0.079 RESID 166 (D): N 117.302 117.302 119.573 -2.271 RESID 166 (D): HA 4.389 4.389 3.902 0.487 RESID 166 (D): C 176.219 176.219 177.750 -1.531 RESID 166 (D): CA 57.220 57.220 56.991 0.229 RESID 166 (D): CB 40.220 40.220 40.684 -0.464 RESID 166 (D): H 7.444 7.444 7.478 -0.034 RESID 167 (R): N 119.489 119.489 117.890 1.599 RESID 167 (R): HA 4.114 4.114 3.913 0.201 RESID 167 (R): C 176.293 176.293 178.326 -2.033 RESID 167 (R): CA 59.402 59.402 58.389 1.013 RESID 167 (R): CB 30.114 30.114 29.437 0.677 RESID 167 (R): H 7.845 7.845 7.379 0.466 RESID 168 (F): N 123.864 123.864 123.066 0.798 RESID 168 (F): HA 3.804 3.804 3.926 -0.122 RESID 168 (F): C 177.087 177.087 176.941 0.146 RESID 168 (F): CA 61.453 61.453 60.722 0.731 RESID 168 (F): CB 36.715 36.715 38.693 -1.978 RESID 168 (F): H 8.912 8.912 7.275 1.637 RESID 169 (Y): N 116.052 116.052 115.156 0.896 RESID 169 (Y): HA 4.033 4.033 4.261 -0.228 RESID 169 (Y): C 175.673 175.673 177.566 -1.893 RESID 169 (Y): CA 61.317 61.317 58.686 2.631 RESID 169 (Y): CB 36.703 36.703 36.971 -0.268 RESID 169 (Y): H 8.517 8.517 7.499 1.018 RESID 170 (K): N 121.676 121.676 120.421 1.255 RESID 170 (K): HA 3.978 3.978 4.019 -0.041 RESID 170 (K): C 176.219 176.219 178.694 -2.475 RESID 170 (K): CA 59.695 59.695 59.998 -0.303 RESID 170 (K): CB 31.871 31.871 31.849 0.022 RESID 170 (K): H 8.295 8.295 7.232 1.063 RESID 171 (T): N 116.791 116.791 115.496 1.295 RESID 171 (T): HA 3.951 3.951 4.087 -0.136 RESID 171 (T): C 179.096 179.096 176.540 2.556 RESID 171 (T): CA 66.432 66.432 65.977 0.455 RESID 171 (T): CB 67.896 67.896 68.865 -0.969 RESID 171 (T): H 7.607 7.607 7.761 -0.154 RESID 172 (L): N 122.768 122.768 122.080 0.688 RESID 172 (L): HA 3.820 3.820 4.208 -0.388 RESID 172 (L): C 176.913 176.913 178.348 -1.435 RESID 172 (L): CA 57.352 57.352 57.294 0.058 RESID 172 (L): CB 41.537 41.537 42.139 -0.602 RESID 172 (L): H 7.874 7.874 7.501 0.373 RESID 173 (R): N 116.663 116.663 119.253 -2.590 RESID 173 (R): HA 4.135 4.135 4.157 -0.022 RESID 173 (R): C 178.055 178.055 177.759 0.296 RESID 173 (R): CA 57.645 57.645 58.074 -0.429 RESID 173 (R): CB 29.235 29.235 30.376 -1.141 RESID 173 (R): H 7.899 7.899 8.312 -0.413 RESID 174 (A): N 121.051 121.051 120.378 0.673 RESID 174 (A): HA 4.210 4.210 4.069 0.141 RESID 174 (A): C 175.648 175.648 177.656 -2.008 RESID 174 (A): CA 52.959 52.959 54.381 -1.422 RESID 174 (A): CB 17.520 17.520 18.805 -1.285 RESID 174 (A): H 7.520 7.520 7.660 -0.140 RESID 175 (E): N 117.846 117.846 116.685 1.161 RESID 175 (E): HA 4.239 4.239 4.264 -0.025 RESID 175 (E): C 176.765 176.765 176.518 0.247 RESID 175 (E): CA 55.888 55.888 55.126 0.762 RESID 175 (E): CB 29.082 29.082 30.160 -1.077 RESID 175 (E): H 7.782 7.782 7.444 0.338 RESID 176 (Q): N 118.239 118.239 121.056 -2.817 RESID 176 (Q): HA 4.163 4.163 4.233 -0.070 RESID 176 (Q): C 178.551 178.551 174.373 4.178 RESID 176 (Q): CA 55.595 55.595 56.294 -0.699 RESID 176 (Q): CB 27.982 27.982 28.125 -0.143 RESID 176 (Q): H 8.089 8.089 8.593 -0.504 RESID 177 (A): N 122.768 122.768 129.973 -7.205 RESID 177 (A): HA 4.285 4.285 4.648 -0.363 RESID 177 (A): C 176.616 176.616 175.924 0.692 RESID 177 (A): CA 53.720 53.720 52.289 1.431 RESID 177 (A): CB 17.944 17.944 20.526 -2.582 RESID 177 (A): H 7.859 7.859 7.842 0.017 RESID 178 (S): N 114.490 114.490 118.024 -3.534 RESID 178 (S): HA 4.356 4.356 4.658 -0.302 RESID 178 (S): C 174.706 174.706 173.918 0.788 RESID 178 (S): CA 57.645 57.645 58.745 -1.099 RESID 178 (S): CB 63.796 63.796 63.667 0.129 RESID 178 (S): H 8.086 8.086 8.599 -0.513 RESID 179 (Q): N 120.739 120.739 122.531 -1.792 RESID 179 (Q): HA 4.135 4.135 4.445 -0.310 RESID 179 (Q): C 177.286 177.286 174.827 2.459 RESID 179 (Q): CA 56.474 56.474 56.111 0.363 RESID 179 (Q): CB 28.064 28.064 30.006 -1.942 RESID 179 (Q): H 8.469 8.469 8.090 0.379 RESID 180 (E): N 118.864 118.864 120.132 -1.268 RESID 180 (E): HA 4.199 4.199 4.573 -0.374 RESID 180 (E): C 177.583 177.583 175.083 2.500 RESID 180 (E): CA 57.059 57.059 56.533 0.526 RESID 180 (E): CB 28.650 28.650 30.374 -1.724 RESID 180 (E): H 8.387 8.387 8.381 0.006 RESID 181 (V): N 120.114 120.114 121.857 -1.743 RESID 181 (V): HA 3.917 3.917 4.287 -0.370 RESID 181 (V): C 178.228 178.228 176.957 1.271 RESID 181 (V): CA 62.917 62.917 62.766 0.151 RESID 181 (V): CB 31.647 31.647 33.170 -1.523 RESID 181 (V): H 7.685 7.685 8.242 -0.557 RESID 182 (K): N 118.552 118.552 119.669 -1.117 RESID 182 (K): HA 4.129 4.129 4.011 0.118 RESID 182 (K): C 177.930 177.930 177.191 0.739 RESID 182 (K): CA 56.766 56.766 58.590 -1.825 RESID 182 (K): CB 31.579 31.579 31.645 -0.066 RESID 182 (K): H 8.447 8.447 8.491 -0.044 RESID 183 (N): N 118.864 118.864 116.696 2.168 RESID 183 (N): HA 4.670 4.670 4.494 0.176 RESID 183 (N): C 178.327 178.327 175.348 2.979 RESID 183 (N): CA 53.545 53.545 55.176 -1.631 RESID 183 (N): CB 37.729 37.729 38.231 -0.502 RESID 183 (N): H 8.464 8.464 8.333 0.131 RESID 184 (A): N 122.301 122.301 117.849 4.452 RESID 184 (A): HA 4.187 4.187 4.486 -0.299 RESID 184 (A): C 175.896 175.896 177.295 -1.399 RESID 184 (A): CA 52.666 52.666 52.909 -0.243 RESID 184 (A): CB 17.520 17.520 19.264 -1.744 RESID 184 (A): H 8.087 8.087 7.569 0.518 RESID 185 (A): N 121.989 121.989 124.636 -2.647 RESID 185 (A): HA 4.295 4.295 3.942 0.353 RESID 185 (A): C 176.070 176.070 179.339 -3.269 RESID 185 (A): CA 52.959 52.959 55.812 -2.853 RESID 185 (A): CB 17.227 17.227 17.986 -0.759 RESID 185 (A): H 8.254 8.254 8.241 0.013 RESID 186 (T): N 114.177 114.177 114.970 -0.793 RESID 186 (T): HA 3.932 3.932 3.792 0.140 RESID 186 (T): C 180.064 180.064 176.959 3.105 RESID 186 (T): CA 64.246 64.246 67.364 -3.118 RESID 186 (T): CB 68.482 68.482 68.456 0.026 RESID 186 (T): H 8.093 8.093 8.251 -0.158 RESID 187 (E): N 118.864 118.864 121.084 -2.220 RESID 187 (E): HA 4.037 4.037 3.905 0.132 RESID 187 (E): C 177.831 177.831 178.951 -1.120 RESID 187 (E): CA 58.524 58.524 59.944 -1.419 RESID 187 (E): CB 28.064 28.064 29.021 -0.958 RESID 187 (E): H 8.398 8.398 8.404 -0.006 RESID 188 (T): N 111.677 111.677 117.206 -5.529 RESID 188 (T): HA 3.956 3.956 4.039 -0.083 RESID 188 (T): C 176.268 176.268 177.016 -0.748 RESID 188 (T): CA 64.381 64.381 66.584 -2.203 RESID 188 (T): CB 68.482 68.482 68.758 -0.276 RESID 188 (T): H 7.636 7.636 8.592 -0.956 RESID 189 (L): N 122.301 122.301 122.454 -0.153 RESID 189 (L): HA 4.105 4.105 4.204 -0.099 RESID 189 (L): C 177.261 177.261 179.308 -2.047 RESID 189 (L): CA 56.766 56.766 57.644 -0.878 RESID 189 (L): CB 41.829 41.829 40.774 1.055 RESID 189 (L): H 7.878 7.878 8.641 -0.763 RESID 190 (L): N 119.489 119.489 120.867 -1.378 RESID 190 (L): HA 3.521 3.521 3.825 -0.304 RESID 190 (L): C 177.583 177.583 179.046 -1.463 RESID 190 (L): CA 57.220 57.220 57.698 -0.478 RESID 190 (L): CB 41.392 41.392 41.684 -0.293 RESID 190 (L): H 7.512 7.512 8.116 -0.604 RESID 191 (V): N 116.364 116.364 118.592 -2.228 RESID 191 (V): HA 3.604 3.604 3.697 -0.093 RESID 191 (V): C 177.286 177.286 177.503 -0.217 RESID 191 (V): CA 66.013 66.013 66.462 -0.449 RESID 191 (V): CB 31.286 31.286 31.678 -0.392 RESID 191 (V): H 7.480 7.480 8.318 -0.838 RESID 192 (Q): N 116.403 116.403 118.048 -1.645 RESID 192 (Q): HA 3.831 3.831 4.156 -0.325 RESID 192 (Q): C 177.534 177.534 178.284 -0.750 RESID 192 (Q): CA 58.974 58.974 58.792 0.182 RESID 192 (Q): CB 30.857 30.857 29.313 1.544 RESID 192 (Q): H 7.765 7.765 8.197 -0.432 RESID 193 (N): N 115.115 115.115 118.750 -3.635 RESID 193 (N): HA 4.827 4.827 4.686 0.141 RESID 193 (N): C 181.379 181.379 175.773 5.606 RESID 193 (N): CA 52.080 52.080 55.007 -2.927 RESID 193 (N): CB 37.729 37.729 38.985 -1.256 RESID 193 (N): H 7.768 7.768 8.393 -0.625 RESID 194 (A): N 124.176 124.176 122.807 1.369 RESID 194 (A): HA 4.270 4.270 4.439 -0.169 RESID 194 (A): C 175.648 175.648 176.426 -0.778 RESID 194 (A): CA 51.202 51.202 52.492 -1.290 RESID 194 (A): CB 18.556 18.556 19.896 -1.340 RESID 194 (A): H 7.217 7.217 8.105 -0.888 RESID 195 (N): N 119.177 119.177 116.933 2.244 RESID 195 (N): HA 4.534 4.534 4.552 -0.018 RESID 195 (N): CA 50.909 50.909 52.465 -1.556 RESID 195 (N): CB 34.800 34.800 37.670 -2.870 RESID 195 (N): H 8.992 8.992 8.378 0.614 RESID 196 (P): HA 4.269 4.269 4.231 0.038 RESID 196 (P): C 178.824 178.824 178.471 0.353 RESID 196 (P): CA 65.553 65.553 65.603 -0.050 RESID 196 (P): CB 31.579 31.579 31.803 -0.224 RESID 197 (D): N 114.802 114.802 119.677 -4.875 RESID 197 (D): HA 4.292 4.292 4.398 -0.106 RESID 197 (D): C 179.022 179.022 178.533 0.489 RESID 197 (D): CA 56.307 56.307 58.084 -1.777 RESID 197 (D): CB 40.806 40.806 40.430 0.376 RESID 197 (D): H 7.623 7.623 8.617 -0.995 RESID 198 (C): N 115.739 115.739 119.017 -3.278 RESID 198 (C): HA 4.243 4.243 3.907 0.336 RESID 198 (C): C 176.343 176.343 176.289 0.054 RESID 198 (C): CA 62.917 62.917 61.950 0.967 RESID 198 (C): CB 27.323 27.323 27.371 -0.048 RESID 198 (C): H 8.469 8.469 8.010 0.459 RESID 199 (K): N 121.051 121.051 120.840 0.211 RESID 199 (K): HA 4.202 4.202 3.902 0.300 RESID 199 (K): C 176.616 176.616 178.763 -2.147 RESID 199 (K): CA 59.560 59.560 59.873 -0.313 RESID 199 (K): CB 31.579 31.579 32.142 -0.562 RESID 199 (K): H 9.401 9.401 7.833 1.568 RESID 200 (T): N 112.302 112.302 115.357 -3.055 RESID 200 (T): HA 3.728 3.728 4.028 -0.300 RESID 200 (T): C 176.318 176.318 176.934 -0.616 RESID 200 (T): CA 66.139 66.139 66.989 -0.850 RESID 200 (T): CB 68.189 68.189 68.556 -0.367 RESID 200 (T): H 7.512 7.512 7.854 -0.342 RESID 201 (I): N 121.676 121.676 121.529 0.147 RESID 201 (I): HA 3.587 3.587 3.836 -0.249 RESID 201 (I): C 177.261 177.261 177.772 -0.511 RESID 201 (I): CA 64.246 64.246 64.169 0.077 RESID 201 (I): CB 37.143 37.143 37.796 -0.653 RESID 201 (I): H 6.704 6.704 7.193 -0.489 RESID 202 (L): N 118.239 118.239 120.982 -2.743 RESID 202 (L): HA 3.682 3.682 3.922 -0.240 RESID 202 (L): C 178.228 178.228 178.873 -0.645 RESID 202 (L): CA 56.766 56.766 58.613 -1.847 RESID 202 (L): CB 41.829 41.829 41.175 0.654 RESID 202 (L): H 8.421 8.421 8.319 0.102 RESID 203 (K): N 118.425 118.425 118.218 0.207 RESID 203 (K): HA 3.936 3.936 4.032 -0.096 RESID 203 (K): C 178.253 178.253 178.867 -0.614 RESID 203 (K): CA 58.231 58.231 59.148 -0.916 RESID 203 (K): CB 30.993 30.993 32.007 -1.014 RESID 203 (K): H 8.403 8.403 8.219 0.184 RESID 204 (A): N 119.177 119.177 121.540 -2.363 RESID 204 (A): HA 4.181 4.181 4.256 -0.075 RESID 204 (A): C 178.699 178.699 178.895 -0.196 RESID 204 (A): CA 53.116 53.116 53.832 -0.716 RESID 204 (A): CB 17.227 17.227 18.579 -1.352 RESID 204 (A): H 7.061 7.061 7.443 -0.382 RESID 205 (L): N 117.302 117.302 118.871 -1.569 RESID 205 (L): HA 4.094 4.094 4.220 -0.126 RESID 205 (L): C 178.303 178.303 177.261 1.042 RESID 205 (L): CA 56.045 56.045 55.578 0.467 RESID 205 (L): CB 41.392 41.392 42.930 -1.538 RESID 205 (L): H 7.329 7.329 7.613 -0.284 RESID 206 (G): N 103.866 103.866 106.837 -2.971 RESID 206 (G): CA 43.880 43.880 44.081 -0.201 RESID 206 (G): H 7.355 7.355 7.701 -0.346 RESID 207 (P): HA 4.451 4.451 4.381 0.070 RESID 207 (P): C 178.055 178.055 177.712 0.343 RESID 207 (P): CA 62.917 62.917 62.778 0.139 RESID 207 (P): CB 30.700 30.700 32.230 -1.530 RESID 208 (G): N 109.178 109.178 106.693 2.485 RESID 208 (G): CA 44.758 44.758 45.340 -0.582 RESID 208 (G): H 8.684 8.684 8.575 0.109 RESID 209 (A): N 122.926 122.926 122.306 0.620 RESID 209 (A): HA 4.337 4.337 4.245 0.092 RESID 209 (A): C 177.608 177.608 177.240 0.368 RESID 209 (A): CA 52.531 52.531 52.635 -0.104 RESID 209 (A): CB 17.970 17.970 19.708 -1.738 RESID 209 (A): H 7.053 7.053 7.732 -0.679 RESID 210 (T): N 112.615 112.615 116.144 -3.529 RESID 210 (T): HA 4.356 4.356 4.461 -0.105 RESID 210 (T): C 174.904 174.904 176.375 -1.471 RESID 210 (T): CA 59.560 59.560 60.278 -0.717 RESID 210 (T): CB 70.703 70.703 70.500 0.203 RESID 210 (T): H 8.467 8.467 7.985 0.482 RESID 211 (L): N 121.989 121.989 123.783 -1.794 RESID 211 (L): HA 4.262 4.262 4.020 0.242 RESID 211 (L): C 179.002 179.002 178.657 0.345 RESID 211 (L): CA 57.352 57.352 58.288 -0.936 RESID 211 (L): CB 40.072 40.072 40.765 -0.693 RESID 211 (L): H 8.837 8.837 8.744 0.093 RESID 212 (E): N 117.011 117.011 118.901 -1.890 RESID 212 (E): HA 3.943 3.943 4.007 -0.064 RESID 212 (E): C 181.230 181.230 179.176 2.054 RESID 212 (E): CA 59.695 59.695 59.738 -0.043 RESID 212 (E): CB 28.357 28.357 28.908 -0.551 RESID 212 (E): H 8.505 8.505 8.847 -0.342 RESID 213 (E): N 120.427 120.427 121.188 -0.761 RESID 213 (E): HA 3.874 3.874 4.227 -0.353 RESID 213 (E): C 180.014 180.014 179.268 0.746 RESID 213 (E): CA 58.524 58.524 59.103 -0.579 RESID 213 (E): CB 29.384 29.384 29.535 -0.151 RESID 213 (E): H 7.690 7.690 7.528 0.162 RESID 214 (M): N 118.552 118.552 118.421 0.131 RESID 214 (M): HA 4.019 4.019 4.064 -0.045 RESID 214 (M): C 177.335 177.335 178.577 -1.242 RESID 214 (M): CA 59.695 59.695 59.789 -0.094 RESID 214 (M): CB 32.164 32.164 32.675 -0.511 RESID 214 (M): H 8.446 8.446 8.669 -0.223 RESID 215 (M): N 116.364 116.364 119.835 -3.471 RESID 215 (M): HA 4.119 4.119 4.326 -0.207 RESID 215 (M): C 174.284 174.284 177.691 -3.407 RESID 215 (M): CA 58.524 58.524 58.742 -0.218 RESID 215 (M): CB 31.871 31.871 32.187 -0.316 RESID 215 (M): H 8.514 8.514 8.255 0.259 RESID 216 (T): N 116.052 116.052 114.000 2.052 RESID 216 (T): HA 3.788 3.788 3.933 -0.145 RESID 216 (T): C 176.616 176.616 176.771 -0.155 RESID 216 (T): CA 65.553 65.553 66.192 -0.639 RESID 216 (T): CB 67.896 67.896 68.517 -0.621 RESID 216 (T): H 8.255 8.255 7.986 0.269 RESID 217 (A): N 122.301 122.301 124.354 -2.053 RESID 217 (A): HA 4.229 4.229 4.138 0.091 RESID 217 (A): C 180.064 180.064 179.247 0.817 RESID 217 (A): CA 54.289 54.289 54.852 -0.563 RESID 217 (A): CB 18.106 18.106 18.154 -0.048 RESID 217 (A): H 7.874 7.874 8.158 -0.284 RESID 218 (C): N 110.115 110.115 117.192 -7.077 RESID 218 (C): HA 4.302 4.302 3.990 0.312 RESID 218 (C): C 175.400 175.400 177.241 -1.841 RESID 218 (C): CA 59.565 59.565 62.650 -3.085 RESID 218 (C): CB 27.949 27.949 27.845 0.104 RESID 218 (C): H 7.271 7.271 7.906 -0.635 RESID 219 (Q): N 121.364 121.364 117.507 3.857 RESID 219 (Q): HA 4.186 4.186 4.307 -0.121 RESID 219 (Q): C 176.442 176.442 177.508 -1.066 RESID 219 (Q): CA 57.803 57.803 57.734 0.069 RESID 219 (Q): CB 27.920 27.920 28.778 -0.858 RESID 219 (Q): H 7.425 7.425 7.987 -0.562 RESID 220 (G): N 109.490 109.490 108.202 1.288 RESID 220 (G): C 177.355 177.355 174.613 2.742 RESID 220 (G): CA 44.465 44.465 44.905 -0.440 RESID 220 (G): H 8.597 8.597 7.840 0.757 RESID 221 (V): N 120.114 120.114 121.512 -1.398 RESID 221 (V): HA 3.888 3.888 3.721 0.167 RESID 221 (V): C 176.938 176.938 177.094 -0.156 RESID 221 (V): CA 62.624 62.624 63.650 -1.026 RESID 221 (V): CB 30.407 30.407 32.474 -2.067 RESID 221 (V): H 7.284 7.284 7.289 -0.005 RESID 222 (G): N 115.427 115.427 114.557 0.870 RESID 222 (G): C 174.036 174.036 174.046 -0.010 RESID 222 (G): CA 44.173 44.173 44.688 -0.515 RESID 222 (G): H 8.665 8.665 8.543 0.122 RESID 223 (G): N 107.928 107.928 107.689 0.239 RESID 223 (G): CA 43.158 43.158 44.722 -1.564 RESID 223 (G): H 7.913 7.913 8.195 -0.282 RESID 224 (P): HA 4.418 4.418 4.240 0.178 RESID 224 (P): C 177.806 177.806 176.775 1.031 RESID 224 (P): CA 62.624 62.624 63.202 -0.577 RESID 224 (P): CB 30.441 30.441 31.877 -1.436 RESID 225 (G): N 108.553 108.553 106.998 1.555 RESID 225 (G): C 173.962 173.962 173.436 0.526 RESID 225 (G): CA 44.758 44.758 44.721 0.037 RESID 225 (G): H 8.449 8.449 8.154 0.295 RESID 226 (H): N 118.239 118.239 120.653 -2.414 RESID 226 (H): HA 4.584 4.584 4.886 -0.302 RESID 226 (H): C 174.433 174.433 175.091 -0.658 RESID 226 (H): CA 55.302 55.302 53.913 1.389 RESID 226 (H): CB 29.100 29.100 30.385 -1.285 RESID 226 (H): H 8.156 8.156 8.018 0.138 RESID 227 (K): N 121.676 121.676 124.455 -2.779 RESID 227 (K): HA 4.290 4.290 4.221 0.069 RESID 227 (K): C 175.896 175.896 175.994 -0.098 RESID 227 (K): CA 55.595 55.595 56.043 -0.448 RESID 227 (K): CB 30.407 30.407 33.124 -2.717 RESID 227 (K): H 8.313 8.313 8.461 -0.148 RESID 228 (A): N 124.801 124.801 123.221 1.580 RESID 228 (A): HA 4.229 4.229 4.187 0.042 RESID 228 (A): C 177.509 177.509 177.772 -0.263 RESID 228 (A): CA 51.202 51.202 52.741 -1.539 RESID 228 (A): CB 17.813 17.813 18.409 -0.596 RESID 228 (A): H 8.283 8.283 8.385 -0.102 RESID 229 (R): N 120.427 120.427 121.355 -0.928 RESID 229 (R): HA 4.326 4.326 4.013 0.313 RESID 229 (R): C 176.045 176.045 174.594 1.451 RESID 229 (R): CA 55.302 55.302 57.022 -1.720 RESID 229 (R): CB 28.064 28.064 30.379 -2.315 RESID 229 (R): H 8.328 8.328 8.636 -0.308 RESID 230 (V): N 121.051 121.051 121.471 -0.420 RESID 230 (V): HA 4.067 4.067 4.269 -0.202 RESID 230 (V): C 173.143 173.143 175.479 -2.336 RESID 230 (V): CA 61.745 61.745 61.347 0.398 RESID 230 (V): CB 31.579 31.579 32.177 -0.598 RESID 230 (V): H 8.043 8.043 8.302 -0.259 N HA C CA CB H RESID 2 (I): 0.956 -0.133 -1.495 -2.241 0.089 0.536 RESID 3 (V): -1.123 -0.595 -1.136 2.344 -1.686 0.390 RESID 4 (Q): 2.353 -0.148 1.275 0.344 1.144 -0.205 RESID 5 (N): 3.076 0.152 -3.931 0.195 -0.496 0.772 RESID 6 (L): -0.253 -0.105 1.209 -1.116 0.618 -0.345 RESID 7 (Q): -0.409 -0.083 -0.189 -0.290 0.294 -0.746 RESID 8 (G): 0.184 ----- 0.042 -0.124 ----- 0.090 RESID 9 (Q): -0.587 -0.093 -0.137 -0.486 0.070 -0.092 RESID 10 (M): -3.778 -0.170 -1.168 -0.654 -0.364 -0.072 RESID 11 (V): 3.940 -0.514 0.376 2.991 -2.284 0.229 RESID 12 (H): 1.295 0.059 0.490 -1.558 -0.916 0.328 RESID 13 (Q): 0.477 -0.243 -0.571 -0.118 -1.496 -0.732 RESID 14 (A): 0.431 0.143 0.972 0.321 -1.539 -0.146 RESID 15 (I): 1.450 0.028 -1.909 -1.262 -0.337 -0.332 RESID 16 (S): 0.680 -0.001 ----- -1.272 0.148 -0.313 RESID 17 (P): ----- -0.164 -0.111 -0.549 -0.522 ----- RESID 18 (R): -1.741 -0.046 1.360 -1.444 -0.523 -0.925 RESID 19 (T): 4.787 -0.233 0.250 -1.564 0.836 -0.585 RESID 20 (L): -1.779 0.008 -0.266 -0.200 -0.739 0.159 RESID 21 (N): -1.291 -0.272 -2.118 -0.778 1.548 0.372 RESID 22 (A): -1.765 -0.032 0.207 0.348 -0.184 -0.559 RESID 23 (W): 0.883 0.238 -2.416 -3.499 0.243 -0.198 RESID 24 (V): -0.400 -0.878 0.038 2.053 0.987 0.756 RESID 25 (K): -5.305 -0.106 -0.310 -0.571 -1.776 -0.396 RESID 26 (V): -1.236 0.072 -0.484 -1.944 -0.959 -0.348 RESID 27 (V): 0.537 -0.559 1.089 -0.755 -0.926 -0.121 RESID 28 (E): 3.253 -0.036 0.326 0.938 -0.379 0.318 RESID 29 (E): -2.757 0.045 0.598 -1.258 1.530 0.130 RESID 30 (K): -1.001 -0.233 0.736 -0.171 -3.262 0.648 RESID 31 (A): 1.902 -0.449 -1.008 -1.656 -1.723 -0.086 RESID 32 (F): -4.654 -0.171 0.043 0.388 -2.070 -1.106 RESID 33 (S): -3.962 0.300 ----- -2.287 -0.784 -0.952 RESID 34 (P): ----- -0.163 1.022 1.202 -0.368 ----- RESID 35 (E): -0.271 -0.178 1.486 1.697 0.468 -0.211 RESID 36 (V): -4.274 0.124 1.817 -0.021 -0.331 0.736 RESID 37 (I): -2.230 0.219 ----- -0.074 6.867 -0.116 RESID 38 (P): ----- 0.148 1.140 -1.582 -1.042 ----- RESID 39 (M): -2.813 0.165 -2.853 -0.076 -0.561 -0.687 RESID 40 (F): 2.955 0.091 0.635 2.316 4.846 0.137 RESID 41 (S): -1.618 -0.470 -0.674 1.050 -2.333 0.367 RESID 42 (A): -2.281 -0.054 0.469 0.784 -1.295 -0.253 RESID 43 (L): -2.435 -0.059 -1.909 0.290 0.065 -0.337 RESID 44 (S): -2.998 -0.972 0.016 1.533 -0.343 -0.793 RESID 45 (E): 2.666 -0.146 0.438 -0.220 -1.454 -0.338 RESID 46 (G): 2.602 ----- 0.023 0.574 ----- 0.482 RESID 47 (A): -5.510 0.368 2.224 -0.373 1.158 -0.523 RESID 48 (T): -4.699 -0.375 ----- 1.141 -4.412 0.728 RESID 49 (P): ----- ----- -0.456 ----- ----- ----- RESID 50 (Q): 0.834 -0.100 1.485 0.514 -0.726 -0.142 RESID 51 (D): -2.085 0.002 -0.061 0.869 2.273 -0.246 RESID 52 (L): 1.852 0.336 -0.468 -0.145 0.457 0.646 RESID 53 (N): 0.223 -0.027 0.424 1.034 -1.341 0.493 RESID 54 (T): 1.999 0.072 2.181 0.628 -0.219 0.297 RESID 55 (M): 1.948 0.754 ----- 2.237 1.582 0.270 RESID 56 (L): 4.150 0.151 0.168 1.372 -0.597 1.062 RESID 57 (N): -2.745 -0.058 0.297 -0.379 -1.124 0.747 RESID 58 (T): -4.765 -0.281 0.076 2.404 0.890 -0.500 RESID 59 (V): -0.266 -0.149 -1.083 -1.089 -0.949 -0.549 RESID 60 (G): 5.436 ----- ----- -0.301 ----- 0.091 RESID 61 (G): -1.453 ----- 0.696 0.808 ----- -0.062 RESID 62 (H): -3.100 -0.213 -0.470 0.766 -1.204 -0.427 RESID 63 (Q): -4.205 0.216 1.582 0.328 0.266 0.209 RESID 64 (A): -0.285 -0.045 1.195 0.535 0.042 0.384 RESID 65 (A): 0.231 -0.125 -0.236 -0.353 -0.301 -0.006 RESID 66 (M): -1.405 0.125 -0.645 -1.022 -1.036 -0.070 RESID 67 (Q): 0.557 -0.057 0.703 0.256 -0.388 0.036 RESID 68 (M): 0.867 0.044 ----- -0.147 -0.887 -0.198 RESID 69 (L): 1.363 -0.209 0.131 0.275 -0.049 0.038 RESID 70 (K): -0.358 0.087 -0.558 0.341 0.203 0.271 RESID 71 (E): 0.312 0.015 0.231 -0.312 -0.873 0.162 RESID 72 (T): 1.419 -0.166 -0.003 0.282 0.552 -0.170 RESID 73 (I): 0.594 0.310 -0.452 -3.443 0.157 0.098 RESID 74 (N): -3.104 -0.274 0.988 -0.391 -0.869 0.245 RESID 75 (E): 2.470 0.073 -0.267 -0.302 -0.323 -0.389 RESID 76 (E): 0.392 0.224 -0.155 -1.232 1.196 0.500 RESID 77 (A): 0.978 -0.284 -0.688 -1.244 -1.498 0.267 RESID 78 (A): -2.573 0.213 0.845 -1.361 0.110 -0.587 RESID 79 (E): 4.016 0.025 -2.415 -0.279 -0.737 -0.320 RESID 80 (W): -1.035 -0.360 1.687 -0.015 ----- -0.008 RESID 81 (D): 0.468 -0.135 1.107 -1.181 -0.843 -0.250 RESID 82 (R): -0.121 -0.148 0.109 0.358 0.050 0.077 RESID 83 (L): 2.254 -0.385 -1.201 -0.968 -0.104 -0.268 RESID 84 (H): -1.136 0.000 ----- -0.969 -3.275 -0.064 RESID 85 (P): ----- 0.168 2.169 -0.032 0.186 ----- RESID 86 (V): -3.491 -0.021 1.242 0.640 -1.371 0.487 RESID 87 (H): -2.804 -0.244 0.104 0.284 -0.924 0.586 RESID 88 (A): 1.526 -0.042 0.054 -1.708 -1.241 0.538 RESID 89 (G): 0.740 ----- ----- -0.054 ----- -0.235 RESID 90 (P): ----- -0.075 -0.102 0.653 -0.484 ----- RESID 91 (I): -0.700 0.250 -0.358 -1.720 1.003 -0.149 RESID 92 (A): -2.966 -0.455 ----- 1.228 -3.753 -0.034 RESID 93 (P): ----- 0.054 0.626 -0.253 -0.539 ----- RESID 94 (G): -2.735 ----- 0.100 0.266 ----- -0.151 RESID 95 (Q): -1.314 -0.147 -0.186 -0.230 -2.032 -0.059 RESID 96 (M): 0.590 0.130 -0.926 -1.746 1.851 -0.031 RESID 97 (R): 2.776 0.120 0.086 -0.761 -1.137 0.631 RESID 98 (E): 5.000 -0.532 ----- 0.035 -2.595 0.248 RESID 99 (P): ----- -0.581 1.750 -1.066 0.775 ----- RESID 100 (R): 0.222 -0.203 ----- -3.159 -4.551 1.743 RESID 101 (G): 5.717 ----- -0.375 1.119 ----- -1.717 RESID 102 (S): -0.844 -0.179 1.231 -0.250 -0.883 0.969 RESID 103 (D): 1.103 -0.284 0.926 0.423 -5.508 -0.730 RESID 104 (I): 4.039 -0.842 -4.445 -0.039 1.516 -1.310 RESID 105 (A): -8.705 -2.167 -0.492 -3.829 -2.034 -0.763 RESID 106 (G): -2.901 ----- -1.157 ----- ----- -1.285 RESID 107 (T): -3.320 0.352 1.120 -1.145 -0.319 0.017 RESID 108 (T): -9.642 0.026 -0.754 -1.078 -0.552 -1.274 RESID 109 (S): -6.819 0.612 -0.375 -4.785 1.657 -0.715 RESID 110 (T): -2.740 -0.050 0.996 -1.956 -1.277 0.373 RESID 111 (L): -3.234 0.150 -0.756 -1.699 -1.117 -0.154 RESID 112 (Q): -4.191 -0.187 1.447 0.866 0.357 -0.469 RESID 113 (E): -0.527 -0.610 -1.825 ----- ----- -0.754 RESID 114 (Q): -3.069 0.143 0.233 -0.768 0.944 -0.434 RESID 115 (I): -2.011 0.156 1.240 -2.425 0.254 0.138 RESID 116 (G): 12.150 ----- 0.265 1.429 ----- -0.012 RESID 117 (W): -2.293 -0.146 0.126 3.457 -2.616 0.378 RESID 118 (M): -0.222 0.064 -0.591 0.533 -1.952 0.313 RESID 119 (T): -8.689 0.377 -1.203 -2.523 0.521 -0.229 RESID 120 (H): 3.336 -0.475 -1.599 1.260 ----- -0.610 RESID 121 (N): 0.491 0.273 ----- -2.177 0.957 -0.014 RESID 122 (P): ----- ----- ----- ----- 1.910 ----- RESID 123 (P): ----- 0.247 0.584 0.344 0.333 ----- RESID 124 (I): -2.226 -0.015 ----- 1.466 0.801 0.942 RESID 125 (P): ----- -0.050 -0.837 -0.330 2.350 ----- RESID 126 (V): -5.293 -0.526 -0.499 0.149 -1.655 0.645 RESID 127 (G): -1.548 ----- ----- -0.076 ----- -0.699 RESID 128 (E): 0.134 0.045 0.594 -0.489 -0.102 -1.026 RESID 129 (I): 5.467 -0.038 -0.967 1.748 2.155 0.991 RESID 130 (Y): -5.918 -0.504 1.186 ----- ----- 0.128 RESID 131 (K): -1.332 -0.236 -1.057 1.037 0.388 -0.846 RESID 132 (R): -3.221 0.126 ----- -0.917 -1.022 -0.137 RESID 133 (W): 2.257 0.134 -0.791 0.473 -0.938 0.202 RESID 134 (I): 0.541 -0.004 -0.197 0.151 0.878 -0.169 RESID 135 (I): 1.576 -0.304 0.315 1.836 1.627 0.465 RESID 136 (L): 0.456 0.309 1.415 0.007 -0.331 -0.073 RESID 137 (G): 1.518 ----- -0.360 -2.236 ----- -0.310 RESID 138 (L): -1.914 0.065 0.370 1.073 -0.483 1.522 RESID 139 (N): -1.339 0.084 0.328 1.209 -0.044 0.197 RESID 140 (K): -1.856 0.040 -1.306 0.174 0.160 0.009 RESID 141 (I): 0.058 0.102 0.330 0.493 -0.040 -0.659 RESID 142 (V): 0.512 0.983 0.289 -0.794 0.296 0.688 RESID 143 (R): -1.597 0.173 -0.215 -0.332 ----- -0.257 RESID 144 (M): -0.170 0.084 -0.446 -2.167 -0.058 0.190 RESID 145 (Y): 5.527 -0.201 0.597 2.451 1.759 0.949 RESID 146 (S): 0.508 -0.308 ----- 1.661 -0.109 0.048 RESID 147 (P): ----- -0.405 -0.479 -1.540 -0.793 ----- RESID 148 (T): 2.018 -0.143 -1.080 -1.115 0.587 0.190 RESID 149 (S): 0.245 -0.019 2.940 -1.917 0.771 0.525 RESID 150 (I): 0.392 0.344 0.697 -3.294 3.135 0.457 RESID 151 (L): 2.760 -0.273 0.067 -0.306 -0.489 -0.329 RESID 152 (D): -3.665 0.084 -1.076 -3.229 -0.841 -0.701 RESID 153 (I): 0.717 0.182 -0.730 -1.934 -0.945 0.014 RESID 154 (R): -3.165 0.026 0.721 -0.290 -3.092 0.528 RESID 155 (Q): 1.931 0.342 1.637 -0.911 -2.233 -0.387 RESID 156 (G): 3.785 ----- ----- 2.205 ----- 1.420 RESID 157 (P): ----- -0.021 1.098 0.338 -1.205 ----- RESID 158 (K): -2.532 -0.181 -0.207 -1.134 -1.393 0.308 RESID 159 (E): 3.820 -0.061 ----- 0.905 0.418 -0.814 RESID 160 (P): ----- -0.025 0.374 ----- ----- ----- RESID 161 (F): 0.430 0.117 -0.068 0.185 -0.769 0.444 RESID 162 (R): -4.909 -0.187 -0.957 0.059 0.312 0.439 RESID 163 (D): 2.208 -0.139 -0.028 -0.828 -0.663 -1.664 RESID 164 (Y): 1.777 0.268 -0.049 -3.816 -0.946 -0.739 RESID 165 (V): 1.924 -0.578 0.749 0.500 -0.500 -0.079 RESID 166 (D): -2.271 0.487 -1.531 0.229 -0.464 -0.034 RESID 167 (R): 1.599 0.201 -2.033 1.013 0.677 0.466 RESID 168 (F): 0.798 -0.122 0.146 0.731 -1.978 1.637 RESID 169 (Y): 0.896 -0.228 -1.893 2.631 -0.268 1.018 RESID 170 (K): 1.255 -0.041 -2.475 -0.303 0.022 1.063 RESID 171 (T): 1.295 -0.136 2.556 0.455 -0.969 -0.154 RESID 172 (L): 0.688 -0.388 -1.435 0.058 -0.602 0.373 RESID 173 (R): -2.590 -0.022 0.296 -0.429 -1.141 -0.413 RESID 174 (A): 0.673 0.141 -2.008 -1.422 -1.285 -0.140 RESID 175 (E): 1.161 -0.025 0.247 0.762 -1.077 0.338 RESID 176 (Q): -2.817 -0.070 4.178 -0.699 -0.143 -0.504 RESID 177 (A): -7.205 -0.363 0.692 1.431 -2.582 0.017 RESID 178 (S): -3.534 -0.302 0.788 -1.099 0.129 -0.513 RESID 179 (Q): -1.792 -0.310 2.459 0.363 -1.942 0.379 RESID 180 (E): -1.268 -0.374 2.500 0.526 -1.724 0.006 RESID 181 (V): -1.743 -0.370 1.271 0.151 -1.523 -0.557 RESID 182 (K): -1.117 0.118 0.739 -1.825 -0.066 -0.044 RESID 183 (N): 2.168 0.176 2.979 -1.631 -0.502 0.131 RESID 184 (A): 4.452 -0.299 -1.399 -0.243 -1.744 0.518 RESID 185 (A): -2.647 0.353 -3.269 -2.853 -0.759 0.013 RESID 186 (T): -0.793 0.140 3.105 -3.118 0.026 -0.158 RESID 187 (E): -2.220 0.132 -1.120 -1.419 -0.958 -0.006 RESID 188 (T): -5.529 -0.083 -0.748 -2.203 -0.276 -0.956 RESID 189 (L): -0.153 -0.099 -2.047 -0.878 1.055 -0.763 RESID 190 (L): -1.378 -0.304 -1.463 -0.478 -0.293 -0.604 RESID 191 (V): -2.228 -0.093 -0.217 -0.449 -0.392 -0.838 RESID 192 (Q): -1.645 -0.325 -0.750 0.182 1.544 -0.432 RESID 193 (N): -3.635 0.141 5.606 -2.927 -1.256 -0.625 RESID 194 (A): 1.369 -0.169 -0.778 -1.290 -1.340 -0.888 RESID 195 (N): 2.244 -0.018 ----- -1.556 -2.870 0.614 RESID 196 (P): ----- 0.038 0.353 -0.050 -0.224 ----- RESID 197 (D): -4.875 -0.106 0.489 -1.777 0.376 -0.995 RESID 198 (C): -3.278 0.336 0.054 0.967 -0.048 0.459 RESID 199 (K): 0.211 0.300 -2.147 -0.313 -0.562 1.568 RESID 200 (T): -3.055 -0.300 -0.616 -0.850 -0.367 -0.342 RESID 201 (I): 0.147 -0.249 -0.511 0.077 -0.653 -0.489 RESID 202 (L): -2.743 -0.240 -0.645 -1.847 0.654 0.102 RESID 203 (K): 0.207 -0.096 -0.614 -0.916 -1.014 0.184 RESID 204 (A): -2.363 -0.075 -0.196 -0.716 -1.352 -0.382 RESID 205 (L): -1.569 -0.126 1.042 0.467 -1.538 -0.284 RESID 206 (G): -2.971 ----- ----- -0.201 ----- -0.346 RESID 207 (P): ----- 0.070 0.343 0.139 -1.530 ----- RESID 208 (G): 2.485 ----- ----- -0.582 ----- 0.109 RESID 209 (A): 0.620 0.092 0.368 -0.104 -1.738 -0.679 RESID 210 (T): -3.529 -0.105 -1.471 -0.717 0.203 0.482 RESID 211 (L): -1.794 0.242 0.345 -0.936 -0.693 0.093 RESID 212 (E): -1.890 -0.064 2.054 -0.043 -0.551 -0.342 RESID 213 (E): -0.761 -0.353 0.746 -0.579 -0.151 0.162 RESID 214 (M): 0.131 -0.045 -1.242 -0.094 -0.511 -0.223 RESID 215 (M): -3.471 -0.207 -3.407 -0.218 -0.316 0.259 RESID 216 (T): 2.052 -0.145 -0.155 -0.639 -0.621 0.269 RESID 217 (A): -2.053 0.091 0.817 -0.563 -0.048 -0.284 RESID 218 (C): -7.077 0.312 -1.841 -3.085 0.104 -0.635 RESID 219 (Q): 3.857 -0.121 -1.066 0.069 -0.858 -0.562 RESID 220 (G): 1.288 ----- 2.742 -0.440 ----- 0.757 RESID 221 (V): -1.398 0.167 -0.156 -1.026 -2.067 -0.005 RESID 222 (G): 0.870 ----- -0.010 -0.515 ----- 0.122 RESID 223 (G): 0.239 ----- ----- -1.564 ----- -0.282 RESID 224 (P): ----- 0.178 1.031 -0.577 -1.436 ----- RESID 225 (G): 1.555 ----- 0.526 0.037 ----- 0.295 RESID 226 (H): -2.414 -0.302 -0.658 1.389 -1.285 0.138 RESID 227 (K): -2.779 0.069 -0.098 -0.448 -2.717 -0.148 RESID 228 (A): 1.580 0.042 -0.263 -1.539 -0.596 -0.102 RESID 229 (R): -0.928 0.313 1.451 -1.720 -2.315 -0.308 RESID 230 (V): -0.420 -0.202 -2.336 0.398 -0.598 -0.259 DATA CS_STAT_INFO N RMS: 2.925 ppm Count: 212 Average Difference: 0.560 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 246 Average Difference: 0.035 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.363 ppm Count: 206 Average Difference: 0.016 +/- 1.366 ppm DATA CS_STAT_INFO CA RMS: 1.358 ppm Count: 224 Average Difference: 0.334 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.465 ppm Count: 205 Average Difference: 0.462 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 212 Average Difference: 0.036 +/- 0.568 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.652 -0.151 RESID 1 (P): C 171.754 171.754 175.186 -3.432 RESID 1 (P): CA 62.489 62.489 63.124 -0.635 RESID 1 (P): CB 32.607 32.607 31.560 1.047 RESID 2 (I): N 121.989 121.989 123.626 -1.637 RESID 2 (I): HA 4.387 4.387 4.418 -0.031 RESID 2 (I): C 174.929 174.929 174.553 0.376 RESID 2 (I): CA 59.560 59.560 60.409 -0.849 RESID 2 (I): CB 38.315 38.315 42.174 -3.859 RESID 2 (I): H 8.832 8.832 8.048 0.784 RESID 3 (V): N 123.864 123.864 123.525 0.339 RESID 3 (V): HA 4.064 4.064 4.515 -0.451 RESID 3 (V): C 173.385 173.385 174.689 -1.304 RESID 3 (V): CA 61.317 61.317 59.846 1.471 RESID 3 (V): CB 32.457 32.457 33.334 -0.877 RESID 3 (V): H 8.918 8.918 8.519 0.399 RESID 4 (Q): N 121.989 121.989 126.836 -4.847 RESID 4 (Q): HA 4.505 4.505 4.507 -0.002 RESID 4 (Q): C 176.740 176.740 175.105 1.635 RESID 4 (Q): CA 55.302 55.302 54.448 0.854 RESID 4 (Q): CB 30.993 30.993 27.780 3.213 RESID 4 (Q): H 8.308 8.308 8.629 -0.321 RESID 5 (N): N 124.877 124.877 118.824 6.053 RESID 5 (N): HA 4.695 4.695 4.443 0.252 RESID 5 (N): C 174.036 174.036 176.174 -2.138 RESID 5 (N): CA 54.288 54.288 54.595 -0.307 RESID 5 (N): CB 38.901 38.901 38.095 0.806 RESID 5 (N): H 8.909 8.909 8.480 0.429 RESID 6 (L): N 119.252 119.252 115.651 3.601 RESID 6 (L): HA 4.089 4.089 4.141 -0.052 RESID 6 (L): C 178.005 178.005 177.756 0.249 RESID 6 (L): CA 56.045 56.045 57.433 -1.388 RESID 6 (L): CB 42.122 42.122 41.822 0.300 RESID 6 (L): H 8.160 8.160 8.111 0.049 RESID 7 (Q): N 115.736 115.736 115.703 0.033 RESID 7 (Q): HA 4.318 4.318 4.561 -0.243 RESID 7 (Q): C 176.045 176.045 176.046 -0.001 RESID 7 (Q): CA 54.874 54.874 55.000 -0.126 RESID 7 (Q): CB 29.659 29.659 29.700 -0.041 RESID 7 (Q): H 7.486 7.486 8.137 -0.651 RESID 8 (G): N 108.002 108.002 106.433 1.569 RESID 8 (G): C 174.160 174.160 172.956 1.204 RESID 8 (G): CA 44.916 44.916 44.958 -0.042 RESID 8 (G): H 8.025 8.025 7.905 0.120 RESID 9 (Q): N 119.955 119.955 117.254 2.701 RESID 9 (Q): HA 4.218 4.218 4.476 -0.258 RESID 9 (Q): C 175.847 175.847 174.443 1.404 RESID 9 (Q): CA 55.269 55.269 53.977 1.292 RESID 9 (Q): CB 28.514 28.514 30.817 -2.303 RESID 9 (Q): H 8.130 8.130 7.961 0.169 RESID 10 (M): N 121.713 121.713 123.245 -1.532 RESID 10 (M): HA 4.586 4.586 4.746 -0.160 RESID 10 (M): C 174.086 174.086 175.247 -1.161 RESID 10 (M): CA 54.957 54.957 55.017 -0.060 RESID 10 (M): CB 31.443 31.443 32.705 -1.262 RESID 10 (M): H 8.321 8.321 8.631 -0.310 RESID 11 (V): N 120.225 120.225 119.336 0.889 RESID 11 (V): HA 3.999 3.999 4.510 -0.511 RESID 11 (V): C 174.259 174.259 173.529 0.730 RESID 11 (V): CA 62.489 62.489 60.533 1.956 RESID 11 (V): CB 32.158 32.158 34.885 -2.727 RESID 11 (V): H 8.824 8.824 8.637 0.187 RESID 12 (H): N 121.364 121.364 116.386 4.978 RESID 12 (H): HA 4.584 4.584 5.227 -0.643 RESID 12 (H): C 174.259 174.259 173.876 0.383 RESID 12 (H): CA 54.716 54.716 53.925 0.791 RESID 12 (H): CB 29.235 29.235 31.731 -2.496 RESID 12 (H): H 8.695 8.695 7.718 0.977 RESID 13 (Q): N 125.114 125.114 120.206 4.908 RESID 13 (Q): HA 4.252 4.252 4.612 -0.360 RESID 13 (Q): C 173.589 173.589 174.897 -1.308 RESID 13 (Q): CA 54.288 54.288 54.516 -0.228 RESID 13 (Q): CB 31.221 31.221 32.200 -0.979 RESID 13 (Q): H 7.904 7.904 8.562 -0.658 RESID 14 (A): N 126.283 126.283 125.211 1.072 RESID 14 (A): HA 4.368 4.368 4.467 -0.099 RESID 14 (A): C 177.484 177.484 177.280 0.204 RESID 14 (A): CA 53.116 53.116 51.680 1.436 RESID 14 (A): CB 17.813 17.813 19.732 -1.919 RESID 14 (A): H 8.227 8.227 8.399 -0.172 RESID 15 (I): N 122.416 122.416 120.845 1.571 RESID 15 (I): HA 4.136 4.136 4.061 0.075 RESID 15 (I): C 174.433 174.433 175.793 -1.360 RESID 15 (I): CA 60.146 60.146 62.056 -1.910 RESID 15 (I): CB 38.461 38.461 39.226 -0.765 RESID 15 (I): H 7.957 7.957 8.346 -0.389 RESID 16 (S): N 124.174 124.174 121.596 2.578 RESID 16 (S): HA 4.700 4.700 4.918 -0.218 RESID 16 (S): CA 55.888 55.888 55.190 0.698 RESID 16 (S): CB 63.732 63.732 64.362 -0.630 RESID 16 (S): H 8.279 8.279 8.302 -0.023 RESID 17 (P): HA 4.195 4.195 4.413 -0.218 RESID 17 (P): C 178.303 178.303 178.278 0.025 RESID 17 (P): CA 64.841 64.841 64.912 -0.071 RESID 17 (P): CB 31.427 31.427 32.015 -0.588 RESID 18 (R): N 116.439 116.439 118.090 -1.651 RESID 18 (R): HA 4.060 4.060 4.080 -0.020 RESID 18 (R): C 179.369 179.369 178.821 0.548 RESID 18 (R): CA 58.393 58.393 59.945 -1.552 RESID 18 (R): CB 28.357 28.357 29.305 -0.948 RESID 18 (R): H 7.790 7.790 8.700 -0.910 RESID 19 (T): N 120.307 120.307 116.206 4.101 RESID 19 (T): HA 3.903 3.903 4.179 -0.276 RESID 19 (T): C 176.715 176.715 176.688 0.027 RESID 19 (T): CA 64.246 64.246 66.507 -2.261 RESID 19 (T): CB 68.944 68.944 68.340 0.604 RESID 19 (T): H 7.685 7.685 7.701 -0.016 RESID 20 (L): N 120.658 120.658 121.882 -1.224 RESID 20 (L): HA 3.986 3.986 3.910 0.076 RESID 20 (L): C 178.476 178.476 179.006 -0.530 RESID 20 (L): CA 58.388 58.388 58.465 -0.077 RESID 20 (L): CB 40.658 40.658 41.047 -0.389 RESID 20 (L): H 8.049 8.049 7.532 0.517 RESID 21 (N): N 116.088 116.088 117.888 -1.800 RESID 21 (N): HA 4.221 4.221 4.389 -0.168 RESID 21 (N): C 175.673 175.673 177.571 -1.898 RESID 21 (N): CA 55.595 55.595 56.888 -1.293 RESID 21 (N): CB 40.230 40.230 38.604 1.626 RESID 21 (N): H 8.511 8.511 8.359 0.152 RESID 22 (A): N 121.676 121.676 122.482 -0.806 RESID 22 (A): HA 4.134 4.134 4.064 0.070 RESID 22 (A): C 179.741 179.741 179.586 0.155 RESID 22 (A): CA 55.459 55.459 55.139 0.320 RESID 22 (A): CB 17.944 17.944 18.292 -0.348 RESID 22 (A): H 7.699 7.699 8.156 -0.457 RESID 23 (W): N 120.427 120.427 120.149 0.278 RESID 23 (W): HA 4.656 4.656 4.234 0.422 RESID 23 (W): C 175.748 175.748 178.094 -2.346 RESID 23 (W): CA 57.803 57.803 61.765 -3.962 RESID 23 (W): CB 29.821 29.821 29.711 0.110 RESID 23 (W): H 8.047 8.047 8.380 -0.333 RESID 24 (V): N 118.864 118.864 120.168 -1.304 RESID 24 (V): HA 3.069 3.069 3.458 -0.389 RESID 24 (V): C 178.055 178.055 178.141 -0.086 RESID 24 (V): CA 66.708 66.708 67.089 -0.381 RESID 24 (V): CB 32.615 32.615 31.323 1.292 RESID 24 (V): H 8.458 8.458 8.491 -0.033 RESID 25 (K): N 115.739 115.739 119.836 -4.097 RESID 25 (K): HA 3.967 3.967 3.905 0.062 RESID 25 (K): C 178.575 178.575 179.326 -0.751 RESID 25 (K): CA 59.110 59.110 59.455 -0.344 RESID 25 (K): CB 30.272 30.272 31.835 -1.563 RESID 25 (K): H 7.628 7.628 7.881 -0.253 RESID 26 (V): N 118.900 118.900 121.441 -2.541 RESID 26 (V): HA 3.820 3.820 3.647 0.173 RESID 26 (V): C 177.236 177.236 177.552 -0.316 RESID 26 (V): CA 64.832 64.832 65.991 -1.159 RESID 26 (V): CB 30.841 30.841 31.776 -0.935 RESID 26 (V): H 7.537 7.537 7.721 -0.184 RESID 27 (V): N 119.604 119.604 120.163 -0.559 RESID 27 (V): HA 2.972 2.972 3.235 -0.263 RESID 27 (V): C 179.196 179.196 177.455 1.741 RESID 27 (V): CA 65.553 65.553 65.479 0.074 RESID 27 (V): CB 30.254 30.254 30.347 -0.093 RESID 27 (V): H 7.298 7.298 7.835 -0.537 RESID 28 (E): N 119.829 119.829 117.221 2.608 RESID 28 (E): HA 4.024 4.024 4.005 0.019 RESID 28 (E): C 178.030 178.030 177.941 0.089 RESID 28 (E): CA 58.974 58.974 58.261 0.713 RESID 28 (E): CB 29.235 29.235 29.547 -0.312 RESID 28 (E): H 8.147 8.147 7.872 0.275 RESID 29 (E): N 116.088 116.088 121.065 -4.977 RESID 29 (E): HA 4.135 4.135 4.133 0.002 RESID 29 (E): C 178.427 178.427 177.729 0.698 RESID 29 (E): CA 57.645 57.645 58.278 -0.633 RESID 29 (E): CB 31.579 31.579 30.242 1.337 RESID 29 (E): H 7.864 7.864 7.685 0.179 RESID 30 (K): N 115.033 115.033 117.695 -2.662 RESID 30 (K): HA 4.168 4.168 4.382 -0.214 RESID 30 (K): C 176.566 176.566 175.228 1.338 RESID 30 (K): CA 56.048 56.048 54.827 1.221 RESID 30 (K): CB 31.871 31.871 31.879 -0.008 RESID 30 (K): H 8.473 8.473 7.777 0.696 RESID 31 (A): N 122.614 122.614 121.848 0.766 RESID 31 (A): HA 3.836 3.836 3.957 -0.121 RESID 31 (A): C 174.036 174.036 177.867 -3.831 RESID 31 (A): CA 50.773 50.773 52.981 -2.208 RESID 31 (A): CB 17.970 17.970 18.618 -0.648 RESID 31 (A): H 7.738 7.738 7.805 -0.067 RESID 32 (F): N 113.865 113.865 118.670 -4.805 RESID 32 (F): HA 4.503 4.503 4.480 0.023 RESID 32 (F): C 174.507 174.507 175.333 -0.826 RESID 32 (F): CA 57.352 57.352 56.796 0.556 RESID 32 (F): CB 37.875 37.875 37.723 0.152 RESID 32 (F): H 7.142 7.142 8.758 -1.616 RESID 33 (S): N 114.177 114.177 117.123 -2.946 RESID 33 (S): HA 4.717 4.717 4.371 0.346 RESID 33 (S): CA 56.181 56.181 58.846 -2.665 RESID 33 (S): CB 63.210 63.210 63.635 -0.425 RESID 33 (S): H 7.142 7.142 7.494 -0.352 RESID 34 (P): HA 4.268 4.268 4.429 -0.161 RESID 34 (P): C 176.765 176.765 176.679 0.086 RESID 34 (P): CA 65.427 65.427 64.256 1.171 RESID 34 (P): CB 31.427 31.427 31.769 -0.342 RESID 35 (E): N 116.435 116.435 116.758 -0.323 RESID 35 (E): HA 4.147 4.147 4.321 -0.174 RESID 35 (E): C 179.543 179.543 177.009 2.534 RESID 35 (E): CA 59.110 59.110 58.125 0.985 RESID 35 (E): CB 29.821 29.821 29.298 0.523 RESID 35 (E): H 8.257 8.257 8.345 -0.088 RESID 36 (V): N 117.143 117.143 121.152 -4.009 RESID 36 (V): HA 3.856 3.856 3.849 0.007 RESID 36 (V): C 178.699 178.699 177.577 1.122 RESID 36 (V): CA 65.846 65.846 66.174 -0.328 RESID 36 (V): CB 31.286 31.286 31.463 -0.177 RESID 36 (V): H 8.243 8.243 7.611 0.632 RESID 37 (I): N 118.552 118.552 121.205 -2.653 RESID 37 (I): HA 3.965 3.965 4.005 -0.040 RESID 37 (I): CA 66.003 66.003 66.215 -0.212 RESID 37 (I): CB 41.537 41.537 34.825 6.712 RESID 37 (I): H 7.538 7.538 7.801 -0.263 RESID 38 (P): HA 4.446 4.446 4.338 0.108 RESID 38 (P): C 180.064 180.064 179.100 0.964 RESID 38 (P): CA 64.255 64.255 65.793 -1.538 RESID 38 (P): CB 30.254 30.254 31.405 -1.151 RESID 39 (M): N 115.427 115.427 118.490 -3.063 RESID 39 (M): HA 4.286 4.286 4.160 0.126 RESID 39 (M): C 175.624 175.624 178.549 -2.925 RESID 39 (M): CA 58.979 58.979 59.052 -0.073 RESID 39 (M): CB 32.013 32.013 32.379 -0.366 RESID 39 (M): H 7.038 7.038 7.741 -0.703 RESID 40 (F): N 121.364 121.364 119.444 1.920 RESID 40 (F): HA 4.404 4.404 4.277 0.127 RESID 40 (F): C 178.675 178.675 177.954 0.721 RESID 40 (F): CA 61.910 61.910 60.669 1.241 RESID 40 (F): CB 43.151 43.151 38.822 4.329 RESID 40 (F): H 8.832 8.832 8.848 -0.016 RESID 41 (S): N 113.865 113.865 114.906 -1.041 RESID 41 (S): HA 3.806 3.806 4.024 -0.218 RESID 41 (S): C 175.748 175.748 176.147 -0.399 RESID 41 (S): CA 62.038 62.038 61.694 0.344 RESID 41 (S): CB 61.317 61.317 63.399 -2.082 RESID 41 (S): H 8.314 8.314 7.961 0.353 RESID 42 (A): N 121.676 121.676 122.416 -0.740 RESID 42 (A): HA 4.036 4.036 4.187 -0.151 RESID 42 (A): C 180.386 180.386 180.311 0.075 RESID 42 (A): CA 55.459 55.459 54.492 0.967 RESID 42 (A): CB 17.520 17.520 18.677 -1.157 RESID 42 (A): H 7.705 7.705 7.791 -0.086 RESID 43 (L): N 116.439 116.439 118.864 -2.425 RESID 43 (L): HA 4.102 4.102 4.148 -0.046 RESID 43 (L): C 176.393 176.393 177.606 -1.213 RESID 43 (L): CA 57.217 57.217 56.953 0.264 RESID 43 (L): CB 41.829 41.829 42.384 -0.555 RESID 43 (L): H 7.791 7.791 7.876 -0.085 RESID 44 (S): N 108.865 108.865 110.780 -1.915 RESID 44 (S): HA 3.986 3.986 4.234 -0.248 RESID 44 (S): C 174.656 174.656 173.754 0.902 RESID 44 (S): CA 58.974 58.974 56.775 2.199 RESID 44 (S): CB 63.082 63.082 62.856 0.226 RESID 44 (S): H 7.054 7.054 7.433 -0.379 RESID 45 (E): N 124.801 124.801 121.582 3.219 RESID 45 (E): HA 3.977 3.977 3.977 0.000 RESID 45 (E): C 178.079 178.079 177.676 0.403 RESID 45 (E): CA 57.806 57.806 58.238 -0.432 RESID 45 (E): CB 28.496 28.496 29.811 -1.315 RESID 45 (E): H 7.027 7.027 7.327 -0.300 RESID 46 (G): N 114.559 114.559 113.077 1.482 RESID 46 (G): C 174.011 174.011 173.929 0.082 RESID 46 (G): CA 45.344 45.344 44.900 0.444 RESID 46 (G): H 9.209 9.209 8.627 0.582 RESID 47 (A): N 119.177 119.177 124.462 -5.285 RESID 47 (A): HA 4.387 4.387 3.875 0.512 RESID 47 (A): C 178.055 178.055 175.944 2.111 RESID 47 (A): CA 52.373 52.373 52.364 0.010 RESID 47 (A): CB 18.556 18.556 17.689 0.867 RESID 47 (A): H 7.377 7.377 7.850 -0.473 RESID 48 (T): N 109.408 109.408 112.176 -2.768 RESID 48 (T): HA 4.336 4.336 4.285 0.051 RESID 48 (T): CA 59.560 59.560 58.980 0.580 RESID 48 (T): CB 66.221 66.221 68.417 -2.196 RESID 48 (T): H 8.681 8.681 7.907 0.774 RESID 49 (P): C 176.690 176.690 175.900 0.790 RESID 50 (Q): N 117.614 117.614 117.987 -0.373 RESID 50 (Q): HA 4.214 4.214 4.183 0.031 RESID 50 (Q): C 178.749 178.749 175.610 3.139 RESID 50 (Q): CA 58.705 58.705 57.474 1.231 RESID 50 (Q): CB 28.410 28.410 28.957 -0.547 RESID 50 (Q): H 8.129 8.129 8.193 -0.064 RESID 51 (D): N 119.604 119.604 121.960 -2.356 RESID 51 (D): HA 4.308 4.308 4.346 -0.038 RESID 51 (D): C 178.203 178.203 178.215 -0.012 RESID 51 (D): CA 57.806 57.806 57.725 0.081 RESID 51 (D): CB 42.573 42.573 40.264 2.309 RESID 51 (D): H 7.833 7.833 8.480 -0.647 RESID 52 (L): N 119.802 119.802 117.267 2.535 RESID 52 (L): HA 4.255 4.255 4.158 0.097 RESID 52 (L): C 178.898 178.898 178.408 0.490 RESID 52 (L): CA 57.220 57.220 57.867 -0.647 RESID 52 (L): CB 41.987 41.987 41.708 0.279 RESID 52 (L): H 8.414 8.414 7.523 0.891 RESID 53 (N): N 117.846 117.846 117.461 0.385 RESID 53 (N): HA 4.650 4.650 4.584 0.066 RESID 53 (N): C 178.030 178.030 177.452 0.578 RESID 53 (N): CA 57.001 57.001 56.315 0.686 RESID 53 (N): CB 37.143 37.143 38.991 -1.848 RESID 53 (N): H 8.406 8.406 7.789 0.617 RESID 54 (T): N 119.604 119.604 117.428 2.176 RESID 54 (T): HA 4.123 4.123 4.097 0.026 RESID 54 (T): C 178.055 178.055 175.916 2.139 RESID 54 (T): CA 66.825 66.825 66.612 0.213 RESID 54 (T): CB 68.387 68.387 68.614 -0.227 RESID 54 (T): H 8.397 8.397 8.036 0.361 RESID 55 (M): N 121.361 121.361 119.307 2.054 RESID 55 (M): HA 4.042 4.042 4.247 -0.205 RESID 55 (M): CA 60.146 60.146 58.194 1.952 RESID 55 (M): CB 32.599 32.599 32.009 0.590 RESID 55 (M): H 8.320 8.320 8.303 0.017 RESID 56 (L): N 120.658 120.658 115.576 5.082 RESID 56 (L): HA 4.403 4.403 4.325 0.078 RESID 56 (L): C 178.948 178.948 178.890 0.058 RESID 56 (L): CA 58.231 58.231 57.509 0.722 RESID 56 (L): CB 41.244 41.244 41.824 -0.580 RESID 56 (L): H 8.422 8.422 7.568 0.854 RESID 57 (N): N 115.427 115.427 117.353 -1.926 RESID 57 (N): HA 4.567 4.567 4.761 -0.194 RESID 57 (N): C 176.814 176.814 176.277 0.537 RESID 57 (N): CA 55.009 55.009 54.747 0.262 RESID 57 (N): CB 38.022 38.022 39.044 -1.022 RESID 57 (N): H 8.496 8.496 7.789 0.707 RESID 58 (T): N 111.517 111.517 115.459 -3.942 RESID 58 (T): HA 4.149 4.149 4.404 -0.255 RESID 58 (T): C 174.358 174.358 174.316 0.042 RESID 58 (T): CA 64.381 64.381 61.752 2.629 RESID 58 (T): CB 68.775 68.775 67.965 0.810 RESID 58 (T): H 7.516 7.516 8.011 -0.495 RESID 59 (V): N 119.955 119.955 120.063 -0.108 RESID 59 (V): HA 3.893 3.893 3.563 0.330 RESID 59 (V): C 175.822 175.822 176.778 -0.956 RESID 59 (V): CA 62.624 62.624 62.984 -0.360 RESID 59 (V): CB 30.993 30.993 31.862 -0.869 RESID 59 (V): H 7.291 7.291 7.855 -0.564 RESID 60 (G): N 114.330 114.330 109.055 5.275 RESID 60 (G): CA 44.910 44.910 45.344 -0.434 RESID 60 (G): H 8.318 8.318 8.130 0.188 RESID 61 (G): N 108.705 108.705 109.545 -0.840 RESID 61 (G): C 174.706 174.706 174.069 0.637 RESID 61 (G): CA 45.496 45.496 44.847 0.649 RESID 61 (G): H 8.290 8.290 8.152 0.138 RESID 62 (H): N 118.549 118.549 121.034 -2.485 RESID 62 (H): HA 4.636 4.636 4.809 -0.173 RESID 62 (H): C 175.078 175.078 175.445 -0.367 RESID 62 (H): CA 55.302 55.302 52.947 2.355 RESID 62 (H): CB 28.064 28.064 27.956 0.108 RESID 62 (H): H 8.147 8.147 8.265 -0.118 RESID 63 (Q): N 119.604 119.604 124.061 -4.457 RESID 63 (Q): HA 4.184 4.184 3.955 0.229 RESID 63 (Q): C 178.352 178.352 176.953 1.399 RESID 63 (Q): CA 59.642 59.642 59.457 0.185 RESID 63 (Q): CB 28.098 28.098 27.659 0.439 RESID 63 (Q): H 8.405 8.405 8.073 0.332 RESID 64 (A): N 121.364 121.364 121.719 -0.355 RESID 64 (A): HA 4.097 4.097 4.091 0.006 RESID 64 (A): C 180.486 180.486 179.245 1.241 RESID 64 (A): CA 54.716 54.716 54.239 0.477 RESID 64 (A): CB 17.813 17.813 17.695 0.118 RESID 64 (A): H 8.690 8.690 8.289 0.401 RESID 65 (A): N 121.676 121.676 121.067 0.609 RESID 65 (A): HA 3.938 3.938 4.036 -0.098 RESID 65 (A): C 179.196 179.196 179.602 -0.406 RESID 65 (A): CA 54.288 54.288 54.621 -0.333 RESID 65 (A): CB 18.399 18.399 18.561 -0.162 RESID 65 (A): H 7.954 7.954 7.728 0.226 RESID 66 (M): N 116.791 116.791 118.384 -1.593 RESID 66 (M): HA 4.277 4.277 4.028 0.249 RESID 66 (M): C 178.278 178.278 178.444 -0.166 RESID 66 (M): CA 55.894 55.894 59.615 -3.721 RESID 66 (M): CB 30.284 30.284 32.467 -2.183 RESID 66 (M): H 8.238 8.238 8.261 -0.023 RESID 67 (Q): N 119.955 119.955 118.891 1.064 RESID 67 (Q): HA 4.053 4.053 4.021 0.032 RESID 67 (Q): C 179.369 179.369 178.439 0.930 RESID 67 (Q): CA 58.705 58.705 58.478 0.227 RESID 67 (Q): CB 27.473 27.473 28.326 -0.853 RESID 67 (Q): H 8.395 8.395 8.303 0.092 RESID 68 (M): N 119.955 119.955 120.555 -0.600 RESID 68 (M): HA 4.198 4.198 4.136 0.062 RESID 68 (M): CA 58.393 58.393 58.243 0.150 RESID 68 (M): CB 31.443 31.443 32.586 -1.143 RESID 68 (M): H 7.684 7.684 7.851 -0.167 RESID 69 (L): N 122.926 122.926 121.252 1.674 RESID 69 (L): HA 3.820 3.820 3.991 -0.171 RESID 69 (L): C 178.303 178.303 178.171 0.132 RESID 69 (L): CA 58.817 58.817 58.555 0.262 RESID 69 (L): CB 41.244 41.244 41.215 0.028 RESID 69 (L): H 8.385 8.385 8.204 0.181 RESID 70 (K): N 118.900 118.900 119.282 -0.382 RESID 70 (K): HA 3.968 3.968 3.858 0.110 RESID 70 (K): C 178.303 178.303 178.840 -0.537 RESID 70 (K): CA 59.402 59.402 59.061 0.341 RESID 70 (K): CB 31.871 31.871 31.685 0.186 RESID 70 (K): H 8.408 8.408 8.037 0.371 RESID 71 (E): N 118.549 118.549 118.194 0.355 RESID 71 (E): HA 4.075 4.075 4.054 0.021 RESID 71 (E): C 179.344 179.344 179.157 0.187 RESID 71 (E): CA 59.110 59.110 59.478 -0.368 RESID 71 (E): CB 28.357 28.357 29.319 -0.962 RESID 71 (E): H 8.146 8.146 8.006 0.140 RESID 72 (T): N 117.494 117.494 116.827 0.667 RESID 72 (T): HA 4.019 4.019 4.239 -0.220 RESID 72 (T): C 176.789 176.789 176.677 0.112 RESID 72 (T): CA 66.589 66.589 66.352 0.237 RESID 72 (T): CB 69.068 69.068 68.702 0.366 RESID 72 (T): H 7.792 7.792 8.017 -0.225 RESID 73 (I): N 121.364 121.364 121.296 0.068 RESID 73 (I): HA 3.542 3.542 3.325 0.217 RESID 73 (I): C 176.938 176.938 177.402 -0.464 RESID 73 (I): CA 61.390 61.390 64.916 -3.526 RESID 73 (I): CB 37.143 37.143 37.247 -0.104 RESID 73 (I): H 8.314 8.314 8.098 0.216 RESID 74 (N): N 115.739 115.739 118.549 -2.810 RESID 74 (N): HA 4.052 4.052 4.353 -0.301 RESID 74 (N): C 178.253 178.253 177.573 0.680 RESID 74 (N): CA 56.631 56.631 57.203 -0.572 RESID 74 (N): CB 37.802 37.802 38.717 -0.915 RESID 74 (N): H 8.521 8.521 8.235 0.286 RESID 75 (E): N 121.972 121.972 119.541 2.431 RESID 75 (E): HA 4.088 4.088 3.992 0.096 RESID 75 (E): C 178.724 178.724 178.648 0.076 RESID 75 (E): CA 59.110 59.110 59.430 -0.320 RESID 75 (E): CB 28.586 28.586 29.235 -0.649 RESID 75 (E): H 7.860 7.860 8.301 -0.441 RESID 76 (E): N 121.051 121.051 120.720 0.331 RESID 76 (E): HA 4.504 4.504 4.190 0.314 RESID 76 (E): C 178.600 178.600 178.622 -0.022 RESID 76 (E): CA 57.806 57.806 58.926 -1.120 RESID 76 (E): CB 30.272 30.272 28.821 1.451 RESID 76 (E): H 8.291 8.291 7.744 0.547 RESID 77 (A): N 122.614 122.614 121.067 1.547 RESID 77 (A): HA 3.822 3.822 4.421 -0.599 RESID 77 (A): C 178.724 178.724 179.682 -0.958 RESID 77 (A): CA 53.702 53.702 54.848 -1.146 RESID 77 (A): CB 16.799 16.799 18.335 -1.536 RESID 77 (A): H 8.253 8.253 7.884 0.369 RESID 78 (A): N 118.900 118.900 122.120 -3.220 RESID 78 (A): HA 4.275 4.275 4.023 0.252 RESID 78 (A): C 180.585 180.585 179.386 1.199 RESID 78 (A): CA 53.838 53.838 55.081 -1.243 RESID 78 (A): CB 18.556 18.556 18.587 -0.031 RESID 78 (A): H 7.579 7.579 8.028 -0.449 RESID 79 (E): N 122.416 122.416 118.462 3.954 RESID 79 (E): HA 4.119 4.119 4.064 0.055 RESID 79 (E): C 176.268 176.268 178.600 -2.332 RESID 79 (E): CA 58.524 58.524 58.758 -0.234 RESID 79 (E): CB 28.650 28.650 29.328 -0.678 RESID 79 (E): H 7.879 7.879 8.131 -0.252 RESID 80 (W): N 122.416 122.416 122.967 -0.551 RESID 80 (W): HA 4.184 4.184 4.395 -0.211 RESID 80 (W): C 179.517 179.517 177.760 1.757 RESID 80 (W): CA 61.160 61.160 60.205 0.955 RESID 80 (W): H 8.279 8.279 8.255 0.024 RESID 81 (D): N 119.489 119.489 120.213 -0.724 RESID 81 (D): HA 4.385 4.385 4.320 0.065 RESID 81 (D): C 178.774 178.774 177.620 1.154 RESID 81 (D): CA 57.059 57.059 56.721 0.338 RESID 81 (D): CB 40.230 40.230 41.076 -0.846 RESID 81 (D): H 8.140 8.140 8.357 -0.217 RESID 82 (R): N 119.252 119.252 119.279 -0.027 RESID 82 (R): HA 3.986 3.986 4.161 -0.175 RESID 82 (R): C 178.005 178.005 177.995 0.010 RESID 82 (R): CA 58.817 58.817 58.651 0.166 RESID 82 (R): CB 30.407 30.407 30.311 0.096 RESID 82 (R): H 7.836 7.836 7.586 0.250 RESID 83 (L): N 118.239 118.239 116.586 1.653 RESID 83 (L): HA 3.903 3.903 4.253 -0.350 RESID 83 (L): C 175.723 175.723 177.259 -1.536 RESID 83 (L): CA 55.461 55.461 56.811 -1.350 RESID 83 (L): CB 42.122 42.122 42.623 -0.501 RESID 83 (L): H 7.548 7.548 7.720 -0.172 RESID 84 (H): N 117.143 117.143 119.089 -1.946 RESID 84 (H): HA 4.717 4.717 4.712 0.005 RESID 84 (H): CA 52.666 52.666 52.155 0.511 RESID 84 (H): CB 26.737 26.737 29.694 -2.957 RESID 84 (H): H 7.790 7.790 7.755 0.035 RESID 85 (P): HA 4.484 4.484 4.402 0.082 RESID 85 (P): C 177.385 177.385 176.192 1.193 RESID 85 (P): CA 63.082 63.082 62.906 0.176 RESID 85 (P): CB 31.427 31.427 30.947 0.480 RESID 86 (V): N 120.114 120.114 119.623 0.491 RESID 86 (V): HA 3.979 3.979 4.453 -0.474 RESID 86 (V): C 176.194 176.194 174.393 1.801 RESID 86 (V): CA 61.745 61.745 61.151 0.594 RESID 86 (V): CB 32.164 32.164 34.271 -2.107 RESID 86 (V): H 8.153 8.153 7.768 0.385 RESID 87 (H): N 124.489 124.489 127.753 -3.264 RESID 87 (H): HA 4.584 4.584 4.778 -0.194 RESID 87 (H): C 174.110 174.110 174.087 0.023 RESID 87 (H): CA 55.009 55.009 55.573 -0.564 RESID 87 (H): CB 28.357 28.357 31.099 -2.742 RESID 87 (H): H 8.904 8.904 8.621 0.283 RESID 88 (A): N 126.988 126.988 131.170 -4.182 RESID 88 (A): HA 4.302 4.302 4.519 -0.217 RESID 88 (A): C 177.360 177.360 176.883 0.477 RESID 88 (A): CA 51.202 51.202 50.939 0.263 RESID 88 (A): CB 18.399 18.399 18.579 -0.180 RESID 88 (A): H 8.474 8.474 8.534 -0.060 RESID 89 (G): N 108.584 108.584 112.077 -3.493 RESID 89 (G): CA 44.323 44.323 45.305 -0.982 RESID 89 (G): H 8.023 8.023 8.597 -0.574 RESID 90 (P): HA 4.491 4.491 4.465 0.026 RESID 90 (P): C 176.616 176.616 175.851 0.765 RESID 90 (P): CA 62.917 62.917 62.515 0.402 RESID 90 (P): CB 32.164 32.164 32.510 -0.346 RESID 91 (I): N 121.361 121.361 119.733 1.628 RESID 91 (I): HA 4.163 4.163 4.353 -0.190 RESID 91 (I): C 175.624 175.624 174.572 1.052 RESID 91 (I): CA 59.402 59.402 60.104 -0.702 RESID 91 (I): CB 38.608 38.608 39.986 -1.378 RESID 91 (I): H 8.171 8.171 8.128 0.043 RESID 92 (A): N 130.113 130.113 131.843 -1.730 RESID 92 (A): HA 4.451 4.451 4.889 -0.438 RESID 92 (A): CA 50.773 50.773 49.145 1.628 RESID 92 (A): CB 16.349 16.349 18.756 -2.407 RESID 92 (A): H 8.306 8.306 8.719 -0.413 RESID 93 (P): HA 4.366 4.366 4.270 0.096 RESID 93 (P): C 178.055 178.055 177.257 0.798 RESID 93 (P): CA 63.503 63.503 63.760 -0.257 RESID 93 (P): CB 30.407 30.407 30.902 -0.495 RESID 94 (G): N 111.052 111.052 113.053 -2.001 RESID 94 (G): C 174.036 174.036 173.699 0.337 RESID 94 (G): CA 45.051 45.051 44.856 0.195 RESID 94 (G): H 8.653 8.653 8.789 -0.136 RESID 95 (Q): N 119.177 119.177 119.325 -0.148 RESID 95 (Q): HA 4.484 4.484 4.623 -0.139 RESID 95 (Q): C 175.003 175.003 174.550 0.453 RESID 95 (Q): CA 54.289 54.289 55.206 -0.917 RESID 95 (Q): CB 27.929 27.929 29.208 -1.279 RESID 95 (Q): H 7.775 7.775 7.906 -0.131 RESID 96 (M): N 120.427 120.427 120.628 -0.201 RESID 96 (M): HA 4.368 4.368 4.114 0.254 RESID 96 (M): C 175.946 175.946 176.519 -0.573 RESID 96 (M): CA 54.289 54.289 56.914 -2.625 RESID 96 (M): CB 34.372 34.372 32.614 1.758 RESID 96 (M): H 8.408 8.408 8.172 0.236 RESID 97 (R): N 122.926 122.926 121.083 1.843 RESID 97 (R): HA 4.456 4.456 4.231 0.225 RESID 97 (R): C 174.706 174.706 175.953 -1.247 RESID 97 (R): CA 54.645 54.645 56.617 -1.972 RESID 97 (R): CB 30.272 30.272 30.846 -0.574 RESID 97 (R): H 8.694 8.694 8.294 0.400 RESID 98 (E): N 123.119 123.119 121.907 1.212 RESID 98 (E): HA 4.336 4.336 4.296 0.040 RESID 98 (E): CA 53.838 53.838 55.193 -1.355 RESID 98 (E): CB 29.082 29.082 28.974 0.108 RESID 98 (E): H 8.695 8.695 8.582 0.113 RESID 99 (P): HA 4.190 4.190 4.203 -0.013 RESID 99 (P): C 177.186 177.186 176.153 1.033 RESID 99 (P): CA 62.489 62.489 63.054 -0.565 RESID 99 (P): CB 33.772 33.772 32.427 1.345 RESID 100 (R): N 121.713 121.713 120.943 0.770 RESID 100 (R): HA 4.725 4.725 4.615 0.110 RESID 100 (R): CA 52.959 52.959 55.845 -2.886 RESID 100 (R): CB 28.514 28.514 34.343 -5.829 RESID 100 (R): H 9.784 9.784 8.087 1.697 RESID 101 (G): N 117.130 117.130 110.529 6.601 RESID 101 (G): C 175.896 175.896 175.906 -0.010 RESID 101 (G): CA 48.427 48.427 47.157 1.270 RESID 101 (G): H 7.330 7.330 9.278 -1.948 RESID 102 (S): N 114.490 114.490 114.964 -0.474 RESID 102 (S): HA 4.117 4.117 4.437 -0.320 RESID 102 (S): C 176.715 176.715 175.375 1.340 RESID 102 (S): CA 60.867 60.867 61.397 -0.530 RESID 102 (S): CB 62.489 62.489 63.090 -0.601 RESID 102 (S): H 9.209 9.209 8.290 0.919 RESID 103 (D): N 122.768 122.768 121.245 1.523 RESID 103 (D): HA 4.351 4.351 4.620 -0.269 RESID 103 (D): C 179.667 179.667 177.777 1.890 RESID 103 (D): CA 56.634 56.634 55.908 0.726 RESID 103 (D): CB 35.530 35.530 41.046 -5.516 RESID 103 (D): H 7.060 7.060 7.788 -0.728 RESID 104 (I): N 124.176 124.176 120.397 3.779 RESID 104 (I): HA 2.989 2.989 3.600 -0.611 RESID 104 (I): C 172.498 172.498 176.888 -4.390 RESID 104 (I): CA 63.439 63.439 62.879 0.560 RESID 104 (I): CB 39.544 39.544 37.892 1.653 RESID 104 (I): H 7.218 7.218 8.174 -0.956 RESID 105 (A): N 111.869 111.869 120.458 -8.589 RESID 105 (A): HA 2.258 2.258 4.156 -1.898 RESID 105 (A): C 177.112 177.112 177.862 -0.750 RESID 105 (A): CA 49.599 49.599 53.698 -4.099 RESID 105 (A): CB 17.227 17.227 19.000 -1.772 RESID 105 (A): H 6.879 6.879 7.385 -0.506 RESID 106 (G): N 101.366 101.366 105.543 -4.177 RESID 106 (G): C 173.614 173.614 175.475 -1.861 RESID 106 (G): H 6.865 6.865 8.171 -1.306 RESID 107 (T): N 112.924 112.924 114.283 -1.359 RESID 107 (T): HA 4.634 4.634 4.102 0.532 RESID 107 (T): C 176.913 176.913 175.999 0.914 RESID 107 (T): CA 63.210 63.210 64.092 -0.882 RESID 107 (T): CB 69.360 69.360 68.842 0.518 RESID 107 (T): H 8.137 8.137 8.395 -0.258 RESID 108 (T): N 105.428 105.428 110.005 -4.577 RESID 108 (T): HA 4.549 4.549 4.506 0.043 RESID 108 (T): C 173.068 173.068 173.111 -0.043 RESID 108 (T): CA 60.574 60.574 60.865 -0.291 RESID 108 (T): CB 68.775 68.775 69.797 -1.022 RESID 108 (T): H 7.045 7.045 7.732 -0.687 RESID 109 (S): N 111.365 111.365 118.347 -6.982 RESID 109 (S): HA 5.165 5.165 4.876 0.289 RESID 109 (S): C 173.962 173.962 175.163 -1.201 RESID 109 (S): CA 53.252 53.252 57.892 -4.640 RESID 109 (S): CB 66.139 66.139 64.145 1.994 RESID 109 (S): H 7.040 7.040 7.899 -0.859 RESID 110 (T): N 112.221 112.221 115.978 -3.757 RESID 110 (T): HA 4.592 4.592 4.621 -0.029 RESID 110 (T): C 175.698 175.698 175.912 -0.214 RESID 110 (T): CA 59.110 59.110 59.978 -0.868 RESID 110 (T): CB 70.104 70.104 71.004 -0.900 RESID 110 (T): H 8.663 8.663 7.945 0.718 RESID 111 (L): N 121.676 121.676 123.207 -1.531 RESID 111 (L): HA 4.009 4.009 4.043 -0.034 RESID 111 (L): C 177.881 177.881 178.948 -1.067 RESID 111 (L): CA 57.938 57.938 59.207 -1.269 RESID 111 (L): CB 40.591 40.591 41.508 -0.917 RESID 111 (L): H 8.697 8.697 8.709 -0.012 RESID 112 (Q): N 114.490 114.490 117.345 -2.855 RESID 112 (Q): HA 3.853 3.853 3.998 -0.145 RESID 112 (Q): C 179.394 179.394 178.536 0.858 RESID 112 (Q): CA 59.565 59.565 58.854 0.711 RESID 112 (Q): CB 27.910 27.910 27.782 0.128 RESID 112 (Q): H 8.089 8.089 8.756 -0.667 RESID 113 (E): N 119.877 119.877 120.912 -1.035 RESID 113 (E): HA 3.323 3.323 3.946 -0.623 RESID 113 (E): C 177.059 177.059 179.050 -1.991 RESID 113 (E): H 7.680 7.680 7.644 0.036 RESID 114 (Q): N 116.439 116.439 119.346 -2.907 RESID 114 (Q): HA 4.207 4.207 4.087 0.120 RESID 114 (Q): C 178.749 178.749 178.467 0.282 RESID 114 (Q): CA 58.974 58.974 59.428 -0.454 RESID 114 (Q): CB 29.528 29.528 28.489 1.039 RESID 114 (Q): H 7.804 7.804 8.147 -0.343 RESID 115 (I): N 117.302 117.302 118.721 -1.419 RESID 115 (I): HA 3.919 3.919 3.851 0.068 RESID 115 (I): C 179.468 179.468 178.018 1.450 RESID 115 (I): CA 62.489 62.489 64.383 -1.894 RESID 115 (I): CB 37.729 37.729 37.391 0.338 RESID 115 (I): H 8.498 8.498 8.318 0.180 RESID 116 (G): N 119.604 119.604 108.247 11.357 RESID 116 (G): C 175.946 175.946 175.346 0.600 RESID 116 (G): CA 48.430 48.430 47.103 1.327 RESID 116 (G): H 8.169 8.169 8.188 -0.019 RESID 117 (W): N 121.361 121.361 122.301 -0.940 RESID 117 (W): HA 4.435 4.435 4.458 -0.023 RESID 117 (W): C 178.848 178.848 178.038 0.810 RESID 117 (W): CA 62.496 62.496 58.992 3.504 RESID 117 (W): CB 27.323 27.323 29.773 -2.450 RESID 117 (W): H 8.273 8.273 7.941 0.332 RESID 118 (M): N 116.439 116.439 116.335 0.104 RESID 118 (M): HA 4.051 4.051 4.321 -0.270 RESID 118 (M): C 177.286 177.286 177.421 -0.135 RESID 118 (M): CA 59.565 59.565 58.690 0.875 RESID 118 (M): CB 29.668 29.668 32.708 -3.040 RESID 118 (M): H 8.514 8.514 8.100 0.414 RESID 119 (T): N 103.866 103.866 110.819 -6.953 RESID 119 (T): HA 4.616 4.616 4.479 0.137 RESID 119 (T): C 173.565 173.565 174.918 -1.353 RESID 119 (T): CA 60.574 60.574 61.622 -1.048 RESID 119 (T): CB 69.946 69.946 69.366 0.580 RESID 119 (T): H 7.817 7.817 8.142 -0.325 RESID 120 (H): N 123.205 123.205 120.679 2.526 RESID 120 (H): HA 4.285 4.285 4.474 -0.189 RESID 120 (H): C 171.878 171.878 174.254 -2.376 RESID 120 (H): CA 56.634 56.634 58.329 -1.695 RESID 120 (H): H 7.052 7.052 7.822 -0.770 RESID 121 (N): N 119.955 119.955 117.692 2.263 RESID 121 (N): HA 5.079 5.079 5.016 0.063 RESID 121 (N): CA 48.859 48.859 50.523 -1.664 RESID 121 (N): CB 39.193 39.193 40.315 -1.121 RESID 121 (N): H 7.538 7.538 8.213 -0.675 RESID 122 (P): CB 33.096 33.096 31.359 1.737 RESID 123 (P): HA 4.539 4.539 4.614 -0.075 RESID 123 (P): C 176.070 176.070 175.964 0.106 RESID 123 (P): CA 63.668 63.668 63.348 0.320 RESID 123 (P): CB 31.427 31.427 31.306 0.121 RESID 124 (I): N 122.416 122.416 125.902 -3.486 RESID 124 (I): HA 4.185 4.185 4.569 -0.384 RESID 124 (I): CA 59.110 59.110 58.133 0.977 RESID 124 (I): CB 39.193 39.193 38.810 0.383 RESID 124 (I): H 8.276 8.276 7.987 0.289 RESID 125 (P): HA 4.335 4.335 4.506 -0.171 RESID 125 (P): C 176.614 176.614 177.187 -0.573 RESID 125 (P): CA 61.910 61.910 62.161 -0.251 RESID 125 (P): CB 34.358 34.358 32.089 2.269 RESID 126 (V): N 115.115 115.115 119.045 -3.930 RESID 126 (V): HA 3.492 3.492 3.691 -0.199 RESID 126 (V): C 176.393 176.393 177.533 -1.140 RESID 126 (V): CA 64.246 64.246 63.312 0.935 RESID 126 (V): CB 29.668 29.668 30.938 -1.270 RESID 126 (V): H 8.987 8.987 8.143 0.844 RESID 127 (G): N 106.990 106.990 108.329 -1.339 RESID 127 (G): CA 46.516 46.516 46.557 -0.041 RESID 127 (G): H 7.916 7.916 8.363 -0.447 RESID 128 (E): N 121.676 121.676 120.656 1.020 RESID 128 (E): HA 4.002 4.002 3.908 0.094 RESID 128 (E): C 179.444 179.444 177.998 1.446 RESID 128 (E): CA 58.817 58.817 58.835 -0.018 RESID 128 (E): CB 29.082 29.082 28.916 0.166 RESID 128 (E): H 7.403 7.403 7.934 -0.531 RESID 129 (I): N 121.010 121.010 119.123 1.887 RESID 129 (I): HA 3.188 3.188 3.252 -0.064 RESID 129 (I): C 175.971 175.971 177.756 -1.785 RESID 129 (I): CA 65.846 65.846 63.688 2.158 RESID 129 (I): CB 39.058 39.058 37.050 2.008 RESID 129 (I): H 8.152 8.152 7.104 1.048 RESID 130 (Y): N 116.364 116.364 120.508 -4.144 RESID 130 (Y): HA 3.623 3.623 4.158 -0.535 RESID 130 (Y): C 178.526 178.526 177.657 0.869 RESID 130 (Y): H 7.470 7.470 7.754 -0.284 RESID 131 (K): N 116.791 116.791 118.203 -1.412 RESID 131 (K): HA 3.678 3.678 3.890 -0.212 RESID 131 (K): C 177.608 177.608 178.637 -1.029 RESID 131 (K): CA 60.731 60.731 59.952 0.779 RESID 131 (K): CB 31.871 31.871 31.849 0.022 RESID 131 (K): H 7.896 7.896 8.424 -0.528 RESID 132 (R): N 117.302 117.302 120.786 -3.484 RESID 132 (R): HA 4.102 4.102 4.006 0.096 RESID 132 (R): CA 58.388 58.388 59.775 -1.387 RESID 132 (R): CB 28.943 28.943 30.143 -1.200 RESID 132 (R): H 7.443 7.443 7.629 -0.186 RESID 133 (W): N 121.361 121.361 119.078 2.283 RESID 133 (W): HA 4.670 4.670 4.530 0.140 RESID 133 (W): C 178.129 178.129 179.165 -1.036 RESID 133 (W): CA 59.110 59.110 58.621 0.489 RESID 133 (W): CB 27.929 27.929 28.723 -0.794 RESID 133 (W): H 8.062 8.062 7.954 0.108 RESID 134 (I): N 119.252 119.252 119.446 -0.194 RESID 134 (I): HA 3.542 3.542 3.530 0.012 RESID 134 (I): C 178.129 178.129 178.086 0.043 RESID 134 (I): CA 65.553 65.553 65.868 -0.315 RESID 134 (I): CB 37.875 37.875 37.698 0.177 RESID 134 (I): H 8.416 8.416 8.649 -0.233 RESID 135 (I): N 121.051 121.051 119.473 1.578 RESID 135 (I): HA 3.471 3.471 3.825 -0.354 RESID 135 (I): C 178.625 178.625 178.208 0.417 RESID 135 (I): CA 65.418 65.418 63.670 1.748 RESID 135 (I): CB 38.472 38.472 36.953 1.519 RESID 135 (I): H 8.681 8.681 7.995 0.686 RESID 136 (L): N 121.715 121.715 121.491 0.224 RESID 136 (L): HA 4.254 4.254 3.959 0.295 RESID 136 (L): C 180.560 180.560 179.041 1.519 RESID 136 (L): CA 58.817 58.817 59.120 -0.303 RESID 136 (L): CB 41.244 41.244 41.752 -0.508 RESID 136 (L): H 8.291 8.291 8.323 -0.032 RESID 137 (G): N 107.650 107.650 106.318 1.332 RESID 137 (G): C 175.351 175.351 175.801 -0.450 RESID 137 (G): CA 44.916 44.916 47.212 -2.296 RESID 137 (G): H 8.020 8.020 8.232 -0.212 RESID 138 (L): N 121.051 121.051 122.772 -1.721 RESID 138 (L): HA 3.936 3.936 4.037 -0.101 RESID 138 (L): C 178.699 178.699 178.557 0.142 RESID 138 (L): CA 58.974 58.974 57.909 1.065 RESID 138 (L): CB 41.355 41.355 41.990 -0.635 RESID 138 (L): H 9.388 9.388 7.946 1.442 RESID 139 (N): N 115.739 115.739 117.074 -1.335 RESID 139 (N): HA 4.372 4.372 4.349 0.023 RESID 139 (N): C 177.583 177.583 177.680 -0.097 RESID 139 (N): CA 57.645 57.645 56.874 0.771 RESID 139 (N): CB 38.388 38.388 38.569 -0.180 RESID 139 (N): H 8.476 8.476 8.353 0.123 RESID 140 (K): N 119.252 119.252 119.970 -0.718 RESID 140 (K): HA 4.096 4.096 3.995 0.101 RESID 140 (K): C 177.558 177.558 178.630 -1.072 RESID 140 (K): CA 59.565 59.565 59.436 0.129 RESID 140 (K): CB 32.599 32.599 32.380 0.219 RESID 140 (K): H 7.523 7.523 7.540 -0.017 RESID 141 (I): N 120.307 120.307 120.213 0.094 RESID 141 (I): HA 3.753 3.753 3.557 0.196 RESID 141 (I): C 178.055 178.055 177.316 0.739 RESID 141 (I): CA 65.854 65.854 65.347 0.507 RESID 141 (I): CB 37.887 37.887 37.859 0.028 RESID 141 (I): H 7.690 7.690 8.306 -0.616 RESID 142 (V): N 118.900 118.900 118.852 0.048 RESID 142 (V): HA 3.964 3.964 3.120 0.844 RESID 142 (V): C 178.179 178.179 177.851 0.328 RESID 142 (V): CA 64.862 64.862 65.544 -0.682 RESID 142 (V): CB 31.579 31.579 31.700 -0.121 RESID 142 (V): H 8.565 8.565 8.041 0.524 RESID 143 (R): N 117.846 117.846 118.941 -1.095 RESID 143 (R): HA 4.133 4.133 4.210 -0.077 RESID 143 (R): C 178.699 178.699 177.778 0.921 RESID 143 (R): CA 58.393 58.393 57.966 0.427 RESID 143 (R): H 7.442 7.442 7.669 -0.227 RESID 144 (M): N 117.846 117.846 118.670 -0.824 RESID 144 (M): HA 4.177 4.177 4.092 0.085 RESID 144 (M): C 176.715 176.715 177.313 -0.598 RESID 144 (M): CA 57.059 57.059 58.333 -1.274 RESID 144 (M): CB 32.599 32.599 33.025 -0.426 RESID 144 (M): H 7.772 7.772 7.439 0.333 RESID 145 (Y): N 116.989 116.989 111.369 5.620 RESID 145 (Y): HA 4.567 4.567 4.829 -0.262 RESID 145 (Y): C 175.673 175.673 175.222 0.451 RESID 145 (Y): CA 57.806 57.806 55.530 2.276 RESID 145 (Y): CB 38.461 38.461 37.809 0.652 RESID 145 (Y): H 7.903 7.903 6.923 0.980 RESID 146 (S): N 117.315 117.315 116.377 0.938 RESID 146 (S): HA 4.753 4.753 5.030 -0.277 RESID 146 (S): CA 55.888 55.888 54.300 1.587 RESID 146 (S): CB 63.503 63.503 64.185 -0.682 RESID 146 (S): H 7.782 7.782 7.221 0.561 RESID 147 (P): HA 4.112 4.112 4.500 -0.388 RESID 147 (P): C 177.360 177.360 177.619 -0.259 RESID 147 (P): CA 62.489 62.489 64.111 -1.622 RESID 147 (P): CB 31.142 31.142 31.909 -0.767 RESID 148 (T): N 114.330 114.330 112.142 2.188 RESID 148 (T): HA 4.215 4.215 4.273 -0.058 RESID 148 (T): C 174.234 174.234 176.249 -2.015 RESID 148 (T): CA 61.910 61.910 63.542 -1.632 RESID 148 (T): CB 68.944 68.944 67.922 1.022 RESID 148 (T): H 8.090 8.090 8.005 0.085 RESID 149 (S): N 116.989 116.989 118.079 -1.090 RESID 149 (S): HA 4.455 4.455 4.133 0.322 RESID 149 (S): C 178.575 178.575 175.847 2.728 RESID 149 (S): CA 57.499 57.499 60.787 -3.288 RESID 149 (S): CB 64.089 64.089 62.835 1.254 RESID 149 (S): H 8.250 8.250 7.655 0.595 RESID 150 (I): N 122.301 122.301 121.431 0.870 RESID 150 (I): HA 4.074 4.074 3.733 0.341 RESID 150 (I): C 178.451 178.451 177.877 0.574 RESID 150 (I): CA 60.867 60.867 63.988 -3.121 RESID 150 (I): CB 40.220 40.220 37.113 3.107 RESID 150 (I): H 7.877 7.877 7.433 0.444 RESID 151 (L): N 118.864 118.864 117.426 1.438 RESID 151 (L): HA 3.853 3.853 4.264 -0.411 RESID 151 (L): C 177.608 177.608 177.588 0.020 RESID 151 (L): CA 57.217 57.217 57.629 -0.412 RESID 151 (L): CB 40.788 40.788 41.486 -0.698 RESID 151 (L): H 7.544 7.544 7.868 -0.324 RESID 152 (D): N 115.736 115.736 118.910 -3.174 RESID 152 (D): HA 4.624 4.624 4.486 0.138 RESID 152 (D): C 175.772 175.772 176.579 -0.807 RESID 152 (D): CA 53.252 53.252 55.925 -2.673 RESID 152 (D): CB 40.410 40.410 41.509 -1.099 RESID 152 (D): H 7.610 7.610 8.017 -0.407 RESID 153 (I): N 121.699 121.699 123.268 -1.569 RESID 153 (I): HA 4.151 4.151 4.249 -0.098 RESID 153 (I): C 173.713 173.713 174.323 -0.610 RESID 153 (I): CA 59.402 59.402 61.149 -1.747 RESID 153 (I): CB 35.093 35.093 36.717 -1.624 RESID 153 (I): H 7.406 7.406 7.573 -0.167 RESID 154 (R): N 124.877 124.877 125.550 -0.673 RESID 154 (R): HA 4.750 4.750 4.970 -0.220 RESID 154 (R): C 175.723 175.723 175.498 0.225 RESID 154 (R): CA 53.838 53.838 54.182 -0.344 RESID 154 (R): CB 30.272 30.272 32.445 -2.173 RESID 154 (R): H 8.193 8.193 7.817 0.376 RESID 155 (Q): N 126.363 126.363 122.968 3.395 RESID 155 (Q): HA 3.720 3.720 3.776 -0.056 RESID 155 (Q): C 177.037 177.037 175.725 1.312 RESID 155 (Q): CA 54.875 54.875 54.778 0.097 RESID 155 (Q): CB 26.151 26.151 27.793 -1.642 RESID 155 (Q): H 7.647 7.647 8.081 -0.434 RESID 156 (G): N 116.439 116.439 114.631 1.808 RESID 156 (G): CA 44.465 44.465 43.425 1.040 RESID 156 (G): H 9.772 9.772 8.402 1.370 RESID 157 (P): HA 4.372 4.372 4.332 0.040 RESID 157 (P): C 178.551 178.551 177.387 1.164 RESID 157 (P): CA 64.832 64.832 64.693 0.139 RESID 157 (P): CB 30.857 30.857 31.998 -1.141 RESID 158 (K): N 116.364 116.364 118.503 -2.139 RESID 158 (K): HA 4.277 4.277 4.489 -0.212 RESID 158 (K): C 175.499 175.499 175.797 -0.298 RESID 158 (K): CA 54.423 54.423 55.594 -1.171 RESID 158 (K): CB 31.427 31.427 33.019 -1.592 RESID 158 (K): H 8.511 8.511 8.422 0.089 RESID 159 (E): N 125.580 125.580 121.095 4.485 RESID 159 (E): HA 4.537 4.537 4.587 -0.050 RESID 159 (E): CA 54.874 54.874 54.036 0.838 RESID 159 (E): CB 30.993 30.993 30.042 0.951 RESID 159 (E): H 6.922 6.922 7.833 -0.911 RESID 160 (P): HA 4.556 4.556 4.579 -0.023 RESID 160 (P): C 177.410 177.410 176.611 0.799 RESID 161 (F): N 128.041 128.041 127.482 0.559 RESID 161 (F): HA 4.381 4.381 4.292 0.089 RESID 161 (F): C 176.740 176.740 176.926 -0.186 RESID 161 (F): CA 61.910 61.910 60.826 1.084 RESID 161 (F): CB 38.608 38.608 39.682 -1.074 RESID 161 (F): H 9.424 9.424 8.964 0.460 RESID 162 (R): N 115.115 115.115 119.717 -4.602 RESID 162 (R): HA 3.711 3.711 3.850 -0.139 RESID 162 (R): C 177.162 177.162 178.167 -1.005 RESID 162 (R): CA 59.695 59.695 59.702 -0.007 RESID 162 (R): CB 29.646 29.646 29.268 0.378 RESID 162 (R): H 8.989 8.989 8.684 0.305 RESID 163 (D): N 118.239 118.239 118.358 -0.119 RESID 163 (D): HA 4.302 4.302 4.436 -0.134 RESID 163 (D): C 178.055 178.055 178.068 -0.013 RESID 163 (D): CA 56.474 56.474 57.980 -1.506 RESID 163 (D): CB 39.644 39.644 40.422 -0.778 RESID 163 (D): H 6.863 6.863 8.361 -1.498 RESID 164 (Y): N 124.174 124.174 121.011 3.163 RESID 164 (Y): HA 4.455 4.455 4.080 0.375 RESID 164 (Y): C 177.459 177.459 177.266 0.193 RESID 164 (Y): CA 57.217 57.217 61.575 -4.359 RESID 164 (Y): CB 37.729 37.729 38.483 -0.754 RESID 164 (Y): H 7.469 7.469 7.894 -0.425 RESID 165 (V): N 119.955 119.955 118.077 1.878 RESID 165 (V): HA 2.690 2.690 2.968 -0.278 RESID 165 (V): C 177.658 177.658 177.189 0.469 RESID 165 (V): CA 66.013 66.013 66.231 -0.218 RESID 165 (V): CB 30.857 30.857 31.148 -0.291 RESID 165 (V): H 8.153 8.153 8.248 -0.095 RESID 166 (D): N 117.302 117.302 119.827 -2.525 RESID 166 (D): HA 4.389 4.389 3.887 0.502 RESID 166 (D): C 176.219 176.219 177.768 -1.549 RESID 166 (D): CA 57.220 57.220 57.067 0.153 RESID 166 (D): CB 40.220 40.220 40.677 -0.457 RESID 166 (D): H 7.444 7.444 7.524 -0.080 RESID 167 (R): N 119.489 119.489 117.959 1.530 RESID 167 (R): HA 4.114 4.114 3.912 0.202 RESID 167 (R): C 176.293 176.293 178.194 -1.901 RESID 167 (R): CA 59.402 59.402 58.096 1.306 RESID 167 (R): CB 30.114 30.114 29.459 0.655 RESID 167 (R): H 7.845 7.845 7.626 0.219 RESID 168 (F): N 123.864 123.864 123.421 0.443 RESID 168 (F): HA 3.804 3.804 3.885 -0.081 RESID 168 (F): C 177.087 177.087 176.659 0.428 RESID 168 (F): CA 61.453 61.453 61.901 -0.448 RESID 168 (F): CB 36.715 36.715 39.007 -2.292 RESID 168 (F): H 8.912 8.912 7.355 1.557 RESID 169 (Y): N 116.052 116.052 114.961 1.091 RESID 169 (Y): HA 4.033 4.033 4.261 -0.228 RESID 169 (Y): C 175.673 175.673 177.625 -1.952 RESID 169 (Y): CA 61.317 61.317 58.675 2.642 RESID 169 (Y): CB 36.703 36.703 37.352 -0.649 RESID 169 (Y): H 8.517 8.517 7.679 0.838 RESID 170 (K): N 121.676 121.676 121.171 0.505 RESID 170 (K): HA 3.978 3.978 4.053 -0.075 RESID 170 (K): C 176.219 176.219 178.671 -2.452 RESID 170 (K): CA 59.695 59.695 59.324 0.371 RESID 170 (K): CB 31.871 31.871 31.926 -0.055 RESID 170 (K): H 8.295 8.295 7.090 1.205 RESID 171 (T): N 116.791 116.791 115.978 0.813 RESID 171 (T): HA 3.951 3.951 3.919 0.032 RESID 171 (T): C 179.096 179.096 176.640 2.456 RESID 171 (T): CA 66.432 66.432 65.724 0.708 RESID 171 (T): CB 67.896 67.896 68.685 -0.789 RESID 171 (T): H 7.607 7.607 7.746 -0.139 RESID 172 (L): N 122.768 122.768 120.879 1.889 RESID 172 (L): HA 3.820 3.820 4.047 -0.227 RESID 172 (L): C 176.913 176.913 178.665 -1.752 RESID 172 (L): CA 57.352 57.352 57.374 -0.022 RESID 172 (L): CB 41.537 41.537 41.816 -0.279 RESID 172 (L): H 7.874 7.874 7.512 0.362 RESID 173 (R): N 116.663 116.663 119.215 -2.552 RESID 173 (R): HA 4.135 4.135 3.992 0.143 RESID 173 (R): C 178.055 178.055 178.007 0.048 RESID 173 (R): CA 57.645 57.645 58.018 -0.373 RESID 173 (R): CB 29.235 29.235 29.467 -0.232 RESID 173 (R): H 7.899 7.899 8.328 -0.429 RESID 174 (A): N 121.051 121.051 119.804 1.247 RESID 174 (A): HA 4.210 4.210 4.138 0.072 RESID 174 (A): C 175.648 175.648 178.258 -2.610 RESID 174 (A): CA 52.959 52.959 53.718 -0.759 RESID 174 (A): CB 17.520 17.520 18.744 -1.224 RESID 174 (A): H 7.520 7.520 7.556 -0.036 RESID 175 (E): N 117.846 117.846 118.180 -0.334 RESID 175 (E): HA 4.239 4.239 4.243 -0.004 RESID 175 (E): C 176.765 176.765 176.495 0.270 RESID 175 (E): CA 55.888 55.888 55.745 0.143 RESID 175 (E): CB 29.082 29.082 30.005 -0.923 RESID 175 (E): H 7.782 7.782 7.711 0.071 RESID 176 (Q): N 118.239 118.239 119.523 -1.284 RESID 176 (Q): HA 4.163 4.163 4.407 -0.244 RESID 176 (Q): C 178.551 178.551 174.952 3.599 RESID 176 (Q): CA 55.595 55.595 55.404 0.191 RESID 176 (Q): CB 27.982 27.982 29.275 -1.293 RESID 176 (Q): H 8.089 8.089 8.423 -0.334 RESID 177 (A): N 122.768 122.768 127.520 -4.752 RESID 177 (A): HA 4.285 4.285 4.648 -0.363 RESID 177 (A): C 176.616 176.616 176.118 0.498 RESID 177 (A): CA 53.720 53.720 52.553 1.167 RESID 177 (A): CB 17.944 17.944 20.364 -2.420 RESID 177 (A): H 7.859 7.859 8.316 -0.457 RESID 178 (S): N 114.490 114.490 117.510 -3.020 RESID 178 (S): HA 4.356 4.356 4.622 -0.266 RESID 178 (S): C 174.706 174.706 173.941 0.765 RESID 178 (S): CA 57.645 57.645 58.453 -0.808 RESID 178 (S): CB 63.796 63.796 63.565 0.231 RESID 178 (S): H 8.086 8.086 8.547 -0.461 RESID 179 (Q): N 120.739 120.739 122.183 -1.444 RESID 179 (Q): HA 4.135 4.135 4.386 -0.251 RESID 179 (Q): C 177.286 177.286 175.051 2.235 RESID 179 (Q): CA 56.474 56.474 56.124 0.350 RESID 179 (Q): CB 28.064 28.064 29.398 -1.334 RESID 179 (Q): H 8.469 8.469 8.001 0.468 RESID 180 (E): N 118.864 118.864 118.899 -0.035 RESID 180 (E): HA 4.199 4.199 4.550 -0.351 RESID 180 (E): C 177.583 177.583 176.008 1.575 RESID 180 (E): CA 57.059 57.059 56.243 0.815 RESID 180 (E): CB 28.650 28.650 30.566 -1.916 RESID 180 (E): H 8.387 8.387 8.283 0.104 RESID 181 (V): N 120.114 120.114 117.554 2.560 RESID 181 (V): HA 3.917 3.917 4.398 -0.481 RESID 181 (V): C 178.228 178.228 175.096 3.132 RESID 181 (V): CA 62.917 62.917 61.697 1.220 RESID 181 (V): CB 31.647 31.647 31.136 0.511 RESID 181 (V): H 7.685 7.685 7.841 -0.156 RESID 182 (K): N 118.552 118.552 123.135 -4.583 RESID 182 (K): HA 4.129 4.129 4.410 -0.281 RESID 182 (K): C 177.930 177.930 176.975 0.955 RESID 182 (K): CA 56.766 56.766 57.198 -0.432 RESID 182 (K): CB 31.579 31.579 32.988 -1.409 RESID 182 (K): H 8.447 8.447 8.241 0.206 RESID 183 (N): N 118.864 118.864 116.922 1.942 RESID 183 (N): HA 4.670 4.670 4.834 -0.164 RESID 183 (N): C 178.327 178.327 175.692 2.635 RESID 183 (N): CA 53.545 53.545 54.010 -0.465 RESID 183 (N): CB 37.729 37.729 39.467 -1.738 RESID 183 (N): H 8.464 8.464 7.940 0.524 RESID 184 (A): N 122.301 122.301 123.220 -0.919 RESID 184 (A): HA 4.187 4.187 4.311 -0.124 RESID 184 (A): C 175.896 175.896 179.047 -3.151 RESID 184 (A): CA 52.666 52.666 54.505 -1.839 RESID 184 (A): CB 17.520 17.520 18.331 -0.811 RESID 184 (A): H 8.087 8.087 8.354 -0.267 RESID 185 (A): N 121.989 121.989 120.085 1.904 RESID 185 (A): HA 4.295 4.295 4.207 0.088 RESID 185 (A): C 176.070 176.070 179.443 -3.373 RESID 185 (A): CA 52.959 52.959 54.462 -1.503 RESID 185 (A): CB 17.227 17.227 18.721 -1.494 RESID 185 (A): H 8.254 8.254 7.938 0.316 RESID 186 (T): N 114.177 114.177 115.617 -1.440 RESID 186 (T): HA 3.932 3.932 4.190 -0.258 RESID 186 (T): C 180.064 180.064 176.439 3.625 RESID 186 (T): CA 64.246 64.246 65.926 -1.680 RESID 186 (T): CB 68.482 68.482 68.948 -0.466 RESID 186 (T): H 8.093 8.093 7.464 0.629 RESID 187 (E): N 118.864 118.864 122.131 -3.267 RESID 187 (E): HA 4.037 4.037 3.970 0.067 RESID 187 (E): C 177.831 177.831 178.363 -0.532 RESID 187 (E): CA 58.524 58.524 60.436 -1.912 RESID 187 (E): CB 28.064 28.064 29.380 -1.316 RESID 187 (E): H 8.398 8.398 8.547 -0.149 RESID 188 (T): N 111.677 111.677 116.330 -4.653 RESID 188 (T): HA 3.956 3.956 4.166 -0.210 RESID 188 (T): C 176.268 176.268 176.494 -0.226 RESID 188 (T): CA 64.381 64.381 65.978 -1.597 RESID 188 (T): CB 68.482 68.482 68.847 -0.365 RESID 188 (T): H 7.636 7.636 7.601 0.035 RESID 189 (L): N 122.301 122.301 123.181 -0.880 RESID 189 (L): HA 4.105 4.105 4.277 -0.172 RESID 189 (L): C 177.261 177.261 178.846 -1.585 RESID 189 (L): CA 56.766 56.766 58.171 -1.405 RESID 189 (L): CB 41.829 41.829 41.411 0.418 RESID 189 (L): H 7.878 7.878 7.730 0.148 RESID 190 (L): N 119.489 119.489 120.428 -0.939 RESID 190 (L): HA 3.521 3.521 3.374 0.147 RESID 190 (L): C 177.583 177.583 178.764 -1.181 RESID 190 (L): CA 57.220 57.220 57.350 -0.130 RESID 190 (L): CB 41.392 41.392 41.616 -0.224 RESID 190 (L): H 7.512 7.512 8.255 -0.743 RESID 191 (V): N 116.364 116.364 118.336 -1.972 RESID 191 (V): HA 3.604 3.604 3.744 -0.140 RESID 191 (V): C 177.286 177.286 177.280 0.006 RESID 191 (V): CA 66.013 66.013 65.290 0.723 RESID 191 (V): CB 31.286 31.286 31.447 -0.161 RESID 191 (V): H 7.480 7.480 7.592 -0.112 RESID 192 (Q): N 116.403 116.403 117.500 -1.097 RESID 192 (Q): HA 3.831 3.831 4.239 -0.408 RESID 192 (Q): C 177.534 177.534 177.191 0.343 RESID 192 (Q): CA 58.974 58.974 58.182 0.792 RESID 192 (Q): CB 30.857 30.857 29.580 1.277 RESID 192 (Q): H 7.765 7.765 8.214 -0.449 RESID 193 (N): N 115.115 115.115 117.400 -2.285 RESID 193 (N): HA 4.827 4.827 4.722 0.105 RESID 193 (N): C 181.379 181.379 175.023 6.356 RESID 193 (N): CA 52.080 52.080 55.010 -2.930 RESID 193 (N): CB 37.729 37.729 39.644 -1.915 RESID 193 (N): H 7.768 7.768 8.110 -0.342 RESID 194 (A): N 124.176 124.176 121.707 2.469 RESID 194 (A): HA 4.270 4.270 4.315 -0.045 RESID 194 (A): C 175.648 175.648 175.956 -0.308 RESID 194 (A): CA 51.202 51.202 51.515 -0.313 RESID 194 (A): CB 18.556 18.556 19.846 -1.290 RESID 194 (A): H 7.217 7.217 7.790 -0.573 RESID 195 (N): N 119.177 119.177 117.088 2.089 RESID 195 (N): HA 4.534 4.534 4.468 0.066 RESID 195 (N): CA 50.909 50.909 52.197 -1.288 RESID 195 (N): CB 34.800 34.800 37.684 -2.884 RESID 195 (N): H 8.992 8.992 8.246 0.746 RESID 196 (P): HA 4.269 4.269 4.159 0.110 RESID 196 (P): C 178.824 178.824 178.162 0.662 RESID 196 (P): CA 65.553 65.553 65.361 0.192 RESID 196 (P): CB 31.579 31.579 31.810 -0.231 RESID 197 (D): N 114.802 114.802 119.533 -4.731 RESID 197 (D): HA 4.292 4.292 4.429 -0.137 RESID 197 (D): C 179.022 179.022 178.310 0.712 RESID 197 (D): CA 56.307 56.307 56.941 -0.634 RESID 197 (D): CB 40.806 40.806 40.617 0.189 RESID 197 (D): H 7.623 7.623 8.458 -0.835 RESID 198 (C): N 115.739 115.739 118.537 -2.798 RESID 198 (C): HA 4.243 4.243 3.945 0.298 RESID 198 (C): C 176.343 176.343 176.595 -0.252 RESID 198 (C): CA 62.917 62.917 61.739 1.178 RESID 198 (C): CB 27.323 27.323 27.312 0.011 RESID 198 (C): H 8.469 8.469 8.387 0.082 RESID 199 (K): N 121.051 121.051 121.342 -0.291 RESID 199 (K): HA 4.202 4.202 3.900 0.302 RESID 199 (K): C 176.616 176.616 178.253 -1.637 RESID 199 (K): CA 59.560 59.560 60.265 -0.705 RESID 199 (K): CB 31.579 31.579 32.020 -0.442 RESID 199 (K): H 9.401 9.401 7.918 1.484 RESID 200 (T): N 112.302 112.302 116.229 -3.927 RESID 200 (T): HA 3.728 3.728 4.008 -0.280 RESID 200 (T): C 176.318 176.318 177.020 -0.702 RESID 200 (T): CA 66.139 66.139 67.089 -0.950 RESID 200 (T): CB 68.189 68.189 68.536 -0.347 RESID 200 (T): H 7.512 7.512 7.857 -0.345 RESID 201 (I): N 121.676 121.676 121.104 0.572 RESID 201 (I): HA 3.587 3.587 3.739 -0.152 RESID 201 (I): C 177.261 177.261 177.568 -0.307 RESID 201 (I): CA 64.246 64.246 64.823 -0.577 RESID 201 (I): CB 37.143 37.143 37.913 -0.769 RESID 201 (I): H 6.704 6.704 7.399 -0.695 RESID 202 (L): N 118.239 118.239 121.005 -2.766 RESID 202 (L): HA 3.682 3.682 3.943 -0.261 RESID 202 (L): C 178.228 178.228 178.335 -0.107 RESID 202 (L): CA 56.766 56.766 58.398 -1.632 RESID 202 (L): CB 41.829 41.829 41.492 0.337 RESID 202 (L): H 8.421 8.421 8.167 0.254 RESID 203 (K): N 118.425 118.425 118.581 -0.156 RESID 203 (K): HA 3.936 3.936 4.006 -0.070 RESID 203 (K): C 178.253 178.253 178.808 -0.555 RESID 203 (K): CA 58.231 58.231 59.174 -0.943 RESID 203 (K): CB 30.993 30.993 32.097 -1.105 RESID 203 (K): H 8.403 8.403 8.227 0.176 RESID 204 (A): N 119.177 119.177 121.552 -2.375 RESID 204 (A): HA 4.181 4.181 4.238 -0.057 RESID 204 (A): C 178.699 178.699 179.091 -0.392 RESID 204 (A): CA 53.116 53.116 53.847 -0.731 RESID 204 (A): CB 17.227 17.227 18.527 -1.300 RESID 204 (A): H 7.061 7.061 7.432 -0.371 RESID 205 (L): N 117.302 117.302 118.999 -1.697 RESID 205 (L): HA 4.094 4.094 4.150 -0.056 RESID 205 (L): C 178.303 178.303 177.090 1.213 RESID 205 (L): CA 56.045 56.045 55.529 0.516 RESID 205 (L): CB 41.392 41.392 42.692 -1.300 RESID 205 (L): H 7.329 7.329 7.603 -0.274 RESID 206 (G): N 103.866 103.866 106.343 -2.477 RESID 206 (G): CA 43.880 43.880 44.059 -0.179 RESID 206 (G): H 7.355 7.355 7.477 -0.122 RESID 207 (P): HA 4.451 4.451 4.364 0.087 RESID 207 (P): C 178.055 178.055 178.057 -0.002 RESID 207 (P): CA 62.917 62.917 62.722 0.195 RESID 207 (P): CB 30.700 30.700 32.308 -1.608 RESID 208 (G): N 109.178 109.178 107.329 1.849 RESID 208 (G): CA 44.758 44.758 45.413 -0.655 RESID 208 (G): H 8.684 8.684 8.680 0.004 RESID 209 (A): N 122.926 122.926 123.060 -0.134 RESID 209 (A): HA 4.337 4.337 4.249 0.088 RESID 209 (A): C 177.608 177.608 177.302 0.306 RESID 209 (A): CA 52.531 52.531 52.446 0.085 RESID 209 (A): CB 17.970 17.970 19.447 -1.476 RESID 209 (A): H 7.053 7.053 7.768 -0.715 RESID 210 (T): N 112.615 112.615 117.542 -4.927 RESID 210 (T): HA 4.356 4.356 4.521 -0.165 RESID 210 (T): C 174.904 174.904 176.139 -1.235 RESID 210 (T): CA 59.560 59.560 60.319 -0.759 RESID 210 (T): CB 70.703 70.703 70.216 0.487 RESID 210 (T): H 8.467 8.467 7.992 0.475 RESID 211 (L): N 121.989 121.989 122.237 -0.248 RESID 211 (L): HA 4.262 4.262 3.977 0.285 RESID 211 (L): C 179.002 179.002 178.779 0.223 RESID 211 (L): CA 57.352 57.352 58.422 -1.070 RESID 211 (L): CB 40.072 40.072 40.914 -0.842 RESID 211 (L): H 8.837 8.837 8.684 0.153 RESID 212 (E): N 117.011 117.011 118.251 -1.240 RESID 212 (E): HA 3.943 3.943 3.949 -0.006 RESID 212 (E): C 181.230 181.230 178.699 2.531 RESID 212 (E): CA 59.695 59.695 59.601 0.094 RESID 212 (E): CB 28.357 28.357 29.183 -0.826 RESID 212 (E): H 8.505 8.505 8.835 -0.330 RESID 213 (E): N 120.427 120.427 119.479 0.948 RESID 213 (E): HA 3.874 3.874 4.100 -0.226 RESID 213 (E): C 180.014 180.014 179.168 0.846 RESID 213 (E): CA 58.524 58.524 58.943 -0.419 RESID 213 (E): CB 29.384 29.384 29.581 -0.197 RESID 213 (E): H 7.690 7.690 7.786 -0.096 RESID 214 (M): N 118.552 118.552 118.677 -0.125 RESID 214 (M): HA 4.019 4.019 4.042 -0.023 RESID 214 (M): C 177.335 177.335 178.646 -1.311 RESID 214 (M): CA 59.695 59.695 59.833 -0.138 RESID 214 (M): CB 32.164 32.164 32.767 -0.602 RESID 214 (M): H 8.446 8.446 8.486 -0.040 RESID 215 (M): N 116.364 116.364 119.176 -2.812 RESID 215 (M): HA 4.119 4.119 4.362 -0.243 RESID 215 (M): C 174.284 174.284 178.087 -3.803 RESID 215 (M): CA 58.524 58.524 58.211 0.313 RESID 215 (M): CB 31.871 31.871 31.809 0.062 RESID 215 (M): H 8.514 8.514 8.331 0.183 RESID 216 (T): N 116.052 116.052 116.503 -0.451 RESID 216 (T): HA 3.788 3.788 4.202 -0.414 RESID 216 (T): C 176.616 176.616 176.497 0.119 RESID 216 (T): CA 65.553 65.553 66.635 -1.082 RESID 216 (T): CB 67.896 67.896 68.656 -0.760 RESID 216 (T): H 8.255 8.255 7.752 0.503 RESID 217 (A): N 122.301 122.301 123.712 -1.411 RESID 217 (A): HA 4.229 4.229 4.164 0.065 RESID 217 (A): C 180.064 180.064 179.007 1.057 RESID 217 (A): CA 54.289 54.289 55.076 -0.787 RESID 217 (A): CB 18.106 18.106 18.103 0.003 RESID 217 (A): H 7.874 7.874 8.093 -0.219 RESID 218 (C): N 110.115 110.115 117.211 -7.096 RESID 218 (C): HA 4.302 4.302 3.998 0.304 RESID 218 (C): C 175.400 175.400 177.116 -1.716 RESID 218 (C): CA 59.565 59.565 62.209 -2.644 RESID 218 (C): CB 27.949 27.949 27.939 0.010 RESID 218 (C): H 7.271 7.271 8.012 -0.741 RESID 219 (Q): N 121.364 121.364 117.722 3.642 RESID 219 (Q): HA 4.186 4.186 4.319 -0.133 RESID 219 (Q): C 176.442 176.442 177.551 -1.109 RESID 219 (Q): CA 57.803 57.803 57.888 -0.085 RESID 219 (Q): CB 27.920 27.920 28.974 -1.054 RESID 219 (Q): H 7.425 7.425 7.957 -0.532 RESID 220 (G): N 109.490 109.490 107.667 1.823 RESID 220 (G): C 177.355 177.355 174.593 2.762 RESID 220 (G): CA 44.465 44.465 44.858 -0.393 RESID 220 (G): H 8.597 8.597 7.777 0.820 RESID 221 (V): N 120.114 120.114 121.276 -1.162 RESID 221 (V): HA 3.888 3.888 3.826 0.062 RESID 221 (V): C 176.938 176.938 176.677 0.261 RESID 221 (V): CA 62.624 62.624 63.670 -1.046 RESID 221 (V): CB 30.407 30.407 32.623 -2.216 RESID 221 (V): H 7.284 7.284 7.452 -0.168 RESID 222 (G): N 115.427 115.427 113.296 2.131 RESID 222 (G): C 174.036 174.036 174.198 -0.162 RESID 222 (G): CA 44.173 44.173 44.821 -0.648 RESID 222 (G): H 8.665 8.665 8.458 0.207 RESID 223 (G): N 107.928 107.928 107.052 0.876 RESID 223 (G): CA 43.158 43.158 44.973 -1.815 RESID 223 (G): H 7.913 7.913 8.260 -0.347 RESID 224 (P): HA 4.418 4.418 4.379 0.039 RESID 224 (P): C 177.806 177.806 177.538 0.268 RESID 224 (P): CA 62.624 62.624 63.390 -0.766 RESID 224 (P): CB 30.441 30.441 32.040 -1.599 RESID 225 (G): N 108.553 108.553 108.592 -0.039 RESID 225 (G): C 173.962 173.962 173.938 0.024 RESID 225 (G): CA 44.758 44.758 45.051 -0.293 RESID 225 (G): H 8.449 8.449 7.905 0.544 RESID 226 (H): N 118.239 118.239 119.234 -0.995 RESID 226 (H): HA 4.584 4.584 4.572 0.012 RESID 226 (H): C 174.433 174.433 175.359 -0.926 RESID 226 (H): CA 55.302 55.302 55.848 -0.546 RESID 226 (H): CB 29.100 29.100 31.227 -2.127 RESID 226 (H): H 8.156 8.156 8.198 -0.042 RESID 227 (K): N 121.676 121.676 122.805 -1.129 RESID 227 (K): HA 4.290 4.290 4.294 -0.004 RESID 227 (K): C 175.896 175.896 175.642 0.254 RESID 227 (K): CA 55.595 55.595 55.978 -0.383 RESID 227 (K): CB 30.407 30.407 32.715 -2.308 RESID 227 (K): H 8.313 8.313 7.702 0.611 RESID 228 (A): N 124.801 124.801 123.865 0.936 RESID 228 (A): HA 4.229 4.229 4.381 -0.152 RESID 228 (A): C 177.509 177.509 177.642 -0.133 RESID 228 (A): CA 51.202 51.202 51.738 -0.536 RESID 228 (A): CB 17.813 17.813 18.929 -1.116 RESID 228 (A): H 8.283 8.283 8.326 -0.043 RESID 229 (R): N 120.427 120.427 123.698 -3.271 RESID 229 (R): HA 4.326 4.326 4.197 0.129 RESID 229 (R): C 176.045 176.045 175.815 0.230 RESID 229 (R): CA 55.302 55.302 55.771 -0.469 RESID 229 (R): CB 28.064 28.064 30.214 -2.150 RESID 229 (R): H 8.328 8.328 8.493 -0.165 RESID 230 (V): N 121.051 121.051 120.447 0.604 RESID 230 (V): HA 4.067 4.067 4.138 -0.071 RESID 230 (V): C 173.143 173.143 176.342 -3.199 RESID 230 (V): CA 61.745 61.745 62.024 -0.279 RESID 230 (V): CB 31.579 31.579 31.033 0.546 RESID 230 (V): H 8.043 8.043 8.365 -0.322 N HA C CA CB H RESID 2 (I): -1.637 -0.031 0.376 -0.849 -3.859 0.784 RESID 3 (V): 0.339 -0.451 -1.304 1.471 -0.877 0.399 RESID 4 (Q): -4.847 -0.002 1.635 0.854 3.213 -0.321 RESID 5 (N): 6.053 0.252 -2.138 -0.307 0.806 0.429 RESID 6 (L): 3.601 -0.052 0.249 -1.388 0.300 0.049 RESID 7 (Q): 0.033 -0.243 -0.001 -0.126 -0.041 -0.651 RESID 8 (G): 1.569 ----- 1.204 -0.042 ----- 0.120 RESID 9 (Q): 2.701 -0.258 1.404 1.292 -2.303 0.169 RESID 10 (M): -1.532 -0.160 -1.161 -0.060 -1.262 -0.310 RESID 11 (V): 0.889 -0.511 0.730 1.956 -2.727 0.187 RESID 12 (H): 4.978 -0.643 0.383 0.791 -2.496 0.977 RESID 13 (Q): 4.908 -0.360 -1.308 -0.228 -0.979 -0.658 RESID 14 (A): 1.072 -0.099 0.204 1.436 -1.919 -0.172 RESID 15 (I): 1.571 0.075 -1.360 -1.910 -0.765 -0.389 RESID 16 (S): 2.578 -0.218 ----- 0.698 -0.630 -0.023 RESID 17 (P): ----- -0.218 0.025 -0.071 -0.588 ----- RESID 18 (R): -1.651 -0.020 0.548 -1.552 -0.948 -0.910 RESID 19 (T): 4.101 -0.276 0.027 -2.261 0.604 -0.016 RESID 20 (L): -1.224 0.076 -0.530 -0.077 -0.389 0.517 RESID 21 (N): -1.800 -0.168 -1.898 -1.293 1.626 0.152 RESID 22 (A): -0.806 0.070 0.155 0.320 -0.348 -0.457 RESID 23 (W): 0.278 0.422 -2.346 -3.962 0.110 -0.333 RESID 24 (V): -1.304 -0.389 -0.086 -0.381 1.292 -0.033 RESID 25 (K): -4.097 0.062 -0.751 -0.344 -1.563 -0.253 RESID 26 (V): -2.541 0.173 -0.316 -1.159 -0.935 -0.184 RESID 27 (V): -0.559 -0.263 1.741 0.074 -0.093 -0.537 RESID 28 (E): 2.608 0.019 0.089 0.713 -0.312 0.275 RESID 29 (E): -4.977 0.002 0.698 -0.633 1.337 0.179 RESID 30 (K): -2.662 -0.214 1.338 1.221 -0.008 0.696 RESID 31 (A): 0.766 -0.121 -3.831 -2.208 -0.648 -0.067 RESID 32 (F): -4.805 0.023 -0.826 0.556 0.152 -1.616 RESID 33 (S): -2.946 0.346 ----- -2.665 -0.425 -0.352 RESID 34 (P): ----- -0.161 0.086 1.171 -0.342 ----- RESID 35 (E): -0.323 -0.174 2.534 0.985 0.523 -0.088 RESID 36 (V): -4.009 0.007 1.122 -0.328 -0.177 0.632 RESID 37 (I): -2.653 -0.040 ----- -0.212 6.712 -0.263 RESID 38 (P): ----- 0.108 0.964 -1.538 -1.151 ----- RESID 39 (M): -3.063 0.126 -2.925 -0.073 -0.366 -0.703 RESID 40 (F): 1.920 0.127 0.721 1.241 4.329 -0.016 RESID 41 (S): -1.041 -0.218 -0.399 0.344 -2.082 0.353 RESID 42 (A): -0.740 -0.151 0.075 0.967 -1.157 -0.086 RESID 43 (L): -2.425 -0.046 -1.213 0.264 -0.555 -0.085 RESID 44 (S): -1.915 -0.248 0.902 2.199 0.226 -0.379 RESID 45 (E): 3.219 0.000 0.403 -0.432 -1.315 -0.300 RESID 46 (G): 1.482 ----- 0.082 0.444 ----- 0.582 RESID 47 (A): -5.285 0.512 2.111 0.010 0.867 -0.473 RESID 48 (T): -2.768 0.051 ----- 0.580 -2.196 0.774 RESID 49 (P): ----- ----- 0.790 ----- ----- ----- RESID 50 (Q): -0.373 0.031 3.139 1.231 -0.547 -0.064 RESID 51 (D): -2.356 -0.038 -0.012 0.081 2.309 -0.647 RESID 52 (L): 2.535 0.097 0.490 -0.647 0.279 0.891 RESID 53 (N): 0.385 0.066 0.578 0.686 -1.848 0.617 RESID 54 (T): 2.176 0.026 2.139 0.213 -0.227 0.361 RESID 55 (M): 2.054 -0.205 ----- 1.952 0.590 0.017 RESID 56 (L): 5.082 0.078 0.058 0.722 -0.580 0.854 RESID 57 (N): -1.926 -0.194 0.537 0.262 -1.022 0.707 RESID 58 (T): -3.942 -0.255 0.042 2.629 0.810 -0.495 RESID 59 (V): -0.108 0.330 -0.956 -0.360 -0.869 -0.564 RESID 60 (G): 5.275 ----- ----- -0.434 ----- 0.188 RESID 61 (G): -0.840 ----- 0.637 0.649 ----- 0.138 RESID 62 (H): -2.485 -0.173 -0.367 2.355 0.108 -0.118 RESID 63 (Q): -4.457 0.229 1.399 0.185 0.439 0.332 RESID 64 (A): -0.355 0.006 1.241 0.477 0.118 0.401 RESID 65 (A): 0.609 -0.098 -0.406 -0.333 -0.162 0.226 RESID 66 (M): -1.593 0.249 -0.166 -3.721 -2.183 -0.023 RESID 67 (Q): 1.064 0.032 0.930 0.227 -0.853 0.092 RESID 68 (M): -0.600 0.062 ----- 0.150 -1.143 -0.167 RESID 69 (L): 1.674 -0.171 0.132 0.262 0.028 0.181 RESID 70 (K): -0.382 0.110 -0.537 0.341 0.186 0.371 RESID 71 (E): 0.355 0.021 0.187 -0.368 -0.962 0.140 RESID 72 (T): 0.667 -0.220 0.112 0.237 0.366 -0.225 RESID 73 (I): 0.068 0.217 -0.464 -3.526 -0.104 0.216 RESID 74 (N): -2.810 -0.301 0.680 -0.572 -0.915 0.286 RESID 75 (E): 2.431 0.096 0.076 -0.320 -0.649 -0.441 RESID 76 (E): 0.331 0.314 -0.022 -1.120 1.451 0.547 RESID 77 (A): 1.547 -0.599 -0.958 -1.146 -1.536 0.369 RESID 78 (A): -3.220 0.252 1.199 -1.243 -0.031 -0.449 RESID 79 (E): 3.954 0.055 -2.332 -0.234 -0.678 -0.252 RESID 80 (W): -0.551 -0.211 1.757 0.955 ----- 0.024 RESID 81 (D): -0.724 0.065 1.154 0.338 -0.846 -0.217 RESID 82 (R): -0.027 -0.175 0.010 0.166 0.096 0.250 RESID 83 (L): 1.653 -0.350 -1.536 -1.350 -0.501 -0.172 RESID 84 (H): -1.946 0.005 ----- 0.511 -2.957 0.035 RESID 85 (P): ----- 0.082 1.193 0.176 0.480 ----- RESID 86 (V): 0.491 -0.474 1.801 0.594 -2.107 0.385 RESID 87 (H): -3.264 -0.194 0.023 -0.564 -2.742 0.283 RESID 88 (A): -4.182 -0.217 0.477 0.263 -0.180 -0.060 RESID 89 (G): -3.493 ----- ----- -0.982 ----- -0.574 RESID 90 (P): ----- 0.026 0.765 0.402 -0.346 ----- RESID 91 (I): 1.628 -0.190 1.052 -0.702 -1.378 0.043 RESID 92 (A): -1.730 -0.438 ----- 1.628 -2.407 -0.413 RESID 93 (P): ----- 0.096 0.798 -0.257 -0.495 ----- RESID 94 (G): -2.001 ----- 0.337 0.195 ----- -0.136 RESID 95 (Q): -0.148 -0.139 0.453 -0.917 -1.279 -0.131 RESID 96 (M): -0.201 0.254 -0.573 -2.625 1.758 0.236 RESID 97 (R): 1.843 0.225 -1.247 -1.972 -0.574 0.400 RESID 98 (E): 1.212 0.040 ----- -1.355 0.108 0.113 RESID 99 (P): ----- -0.013 1.033 -0.565 1.345 ----- RESID 100 (R): 0.770 0.110 ----- -2.886 -5.829 1.697 RESID 101 (G): 6.601 ----- -0.010 1.270 ----- -1.948 RESID 102 (S): -0.474 -0.320 1.340 -0.530 -0.601 0.919 RESID 103 (D): 1.523 -0.269 1.890 0.726 -5.516 -0.728 RESID 104 (I): 3.779 -0.611 -4.390 0.560 1.653 -0.956 RESID 105 (A): -8.589 -1.898 -0.750 -4.099 -1.772 -0.506 RESID 106 (G): -4.177 ----- -1.861 ----- ----- -1.306 RESID 107 (T): -1.359 0.532 0.914 -0.882 0.518 -0.258 RESID 108 (T): -4.577 0.043 -0.043 -0.291 -1.022 -0.687 RESID 109 (S): -6.982 0.289 -1.201 -4.640 1.994 -0.859 RESID 110 (T): -3.757 -0.029 -0.214 -0.868 -0.900 0.718 RESID 111 (L): -1.531 -0.034 -1.067 -1.269 -0.917 -0.012 RESID 112 (Q): -2.855 -0.145 0.858 0.711 0.128 -0.667 RESID 113 (E): -1.035 -0.623 -1.991 ----- ----- 0.036 RESID 114 (Q): -2.907 0.120 0.282 -0.454 1.039 -0.343 RESID 115 (I): -1.419 0.068 1.450 -1.894 0.338 0.180 RESID 116 (G): 11.357 ----- 0.600 1.327 ----- -0.019 RESID 117 (W): -0.940 -0.023 0.810 3.504 -2.450 0.332 RESID 118 (M): 0.104 -0.270 -0.135 0.875 -3.040 0.414 RESID 119 (T): -6.953 0.137 -1.353 -1.048 0.580 -0.325 RESID 120 (H): 2.526 -0.189 -2.376 -1.695 ----- -0.770 RESID 121 (N): 2.263 0.063 ----- -1.664 -1.121 -0.675 RESID 122 (P): ----- ----- ----- ----- 1.737 ----- RESID 123 (P): ----- -0.075 0.106 0.320 0.121 ----- RESID 124 (I): -3.486 -0.384 ----- 0.977 0.383 0.289 RESID 125 (P): ----- -0.171 -0.573 -0.251 2.269 ----- RESID 126 (V): -3.930 -0.199 -1.140 0.935 -1.270 0.844 RESID 127 (G): -1.339 ----- ----- -0.041 ----- -0.447 RESID 128 (E): 1.020 0.094 1.446 -0.018 0.166 -0.531 RESID 129 (I): 1.887 -0.064 -1.785 2.158 2.008 1.048 RESID 130 (Y): -4.144 -0.535 0.869 ----- ----- -0.284 RESID 131 (K): -1.412 -0.212 -1.029 0.779 0.022 -0.528 RESID 132 (R): -3.484 0.096 ----- -1.387 -1.200 -0.186 RESID 133 (W): 2.283 0.140 -1.036 0.489 -0.794 0.108 RESID 134 (I): -0.194 0.012 0.043 -0.315 0.177 -0.233 RESID 135 (I): 1.578 -0.354 0.417 1.748 1.519 0.686 RESID 136 (L): 0.224 0.295 1.519 -0.303 -0.508 -0.032 RESID 137 (G): 1.332 ----- -0.450 -2.296 ----- -0.212 RESID 138 (L): -1.721 -0.101 0.142 1.065 -0.635 1.442 RESID 139 (N): -1.335 0.023 -0.097 0.771 -0.180 0.123 RESID 140 (K): -0.718 0.101 -1.072 0.129 0.219 -0.017 RESID 141 (I): 0.094 0.196 0.739 0.507 0.028 -0.616 RESID 142 (V): 0.048 0.844 0.328 -0.682 -0.121 0.524 RESID 143 (R): -1.095 -0.077 0.921 0.427 ----- -0.227 RESID 144 (M): -0.824 0.085 -0.598 -1.274 -0.426 0.333 RESID 145 (Y): 5.620 -0.262 0.451 2.276 0.652 0.980 RESID 146 (S): 0.938 -0.277 ----- 1.587 -0.682 0.561 RESID 147 (P): ----- -0.388 -0.259 -1.622 -0.767 ----- RESID 148 (T): 2.188 -0.058 -2.015 -1.632 1.022 0.085 RESID 149 (S): -1.090 0.322 2.728 -3.288 1.254 0.595 RESID 150 (I): 0.870 0.341 0.574 -3.121 3.107 0.444 RESID 151 (L): 1.438 -0.411 0.020 -0.412 -0.698 -0.324 RESID 152 (D): -3.174 0.138 -0.807 -2.673 -1.099 -0.407 RESID 153 (I): -1.569 -0.098 -0.610 -1.747 -1.624 -0.167 RESID 154 (R): -0.673 -0.220 0.225 -0.344 -2.173 0.376 RESID 155 (Q): 3.395 -0.056 1.312 0.097 -1.642 -0.434 RESID 156 (G): 1.808 ----- ----- 1.040 ----- 1.370 RESID 157 (P): ----- 0.040 1.164 0.139 -1.141 ----- RESID 158 (K): -2.139 -0.212 -0.298 -1.171 -1.592 0.089 RESID 159 (E): 4.485 -0.050 ----- 0.838 0.951 -0.911 RESID 160 (P): ----- -0.023 0.799 ----- ----- ----- RESID 161 (F): 0.559 0.089 -0.186 1.084 -1.074 0.460 RESID 162 (R): -4.602 -0.139 -1.005 -0.007 0.378 0.305 RESID 163 (D): -0.119 -0.134 -0.013 -1.506 -0.778 -1.498 RESID 164 (Y): 3.163 0.375 0.193 -4.359 -0.754 -0.425 RESID 165 (V): 1.878 -0.278 0.469 -0.218 -0.291 -0.095 RESID 166 (D): -2.525 0.502 -1.549 0.153 -0.457 -0.080 RESID 167 (R): 1.530 0.202 -1.901 1.306 0.655 0.219 RESID 168 (F): 0.443 -0.081 0.428 -0.448 -2.292 1.557 RESID 169 (Y): 1.091 -0.228 -1.952 2.642 -0.649 0.838 RESID 170 (K): 0.505 -0.075 -2.452 0.371 -0.055 1.205 RESID 171 (T): 0.813 0.032 2.456 0.708 -0.789 -0.139 RESID 172 (L): 1.889 -0.227 -1.752 -0.022 -0.279 0.362 RESID 173 (R): -2.552 0.143 0.048 -0.373 -0.232 -0.429 RESID 174 (A): 1.247 0.072 -2.610 -0.759 -1.224 -0.036 RESID 175 (E): -0.334 -0.004 0.270 0.143 -0.923 0.071 RESID 176 (Q): -1.284 -0.244 3.599 0.191 -1.293 -0.334 RESID 177 (A): -4.752 -0.363 0.498 1.167 -2.420 -0.457 RESID 178 (S): -3.020 -0.266 0.765 -0.808 0.231 -0.461 RESID 179 (Q): -1.444 -0.251 2.235 0.350 -1.334 0.468 RESID 180 (E): -0.035 -0.351 1.575 0.815 -1.916 0.104 RESID 181 (V): 2.560 -0.481 3.132 1.220 0.511 -0.156 RESID 182 (K): -4.583 -0.281 0.955 -0.432 -1.409 0.206 RESID 183 (N): 1.942 -0.164 2.635 -0.465 -1.738 0.524 RESID 184 (A): -0.919 -0.124 -3.151 -1.839 -0.811 -0.267 RESID 185 (A): 1.904 0.088 -3.373 -1.503 -1.494 0.316 RESID 186 (T): -1.440 -0.258 3.625 -1.680 -0.466 0.629 RESID 187 (E): -3.267 0.067 -0.532 -1.912 -1.316 -0.149 RESID 188 (T): -4.653 -0.210 -0.226 -1.597 -0.365 0.035 RESID 189 (L): -0.880 -0.172 -1.585 -1.405 0.418 0.148 RESID 190 (L): -0.939 0.147 -1.181 -0.130 -0.224 -0.743 RESID 191 (V): -1.972 -0.140 0.006 0.723 -0.161 -0.112 RESID 192 (Q): -1.097 -0.408 0.343 0.792 1.277 -0.449 RESID 193 (N): -2.285 0.105 6.356 -2.930 -1.915 -0.342 RESID 194 (A): 2.469 -0.045 -0.308 -0.313 -1.290 -0.573 RESID 195 (N): 2.089 0.066 ----- -1.288 -2.884 0.746 RESID 196 (P): ----- 0.110 0.662 0.192 -0.231 ----- RESID 197 (D): -4.731 -0.137 0.712 -0.634 0.189 -0.835 RESID 198 (C): -2.798 0.298 -0.252 1.178 0.011 0.082 RESID 199 (K): -0.291 0.302 -1.637 -0.705 -0.442 1.484 RESID 200 (T): -3.927 -0.280 -0.702 -0.950 -0.347 -0.345 RESID 201 (I): 0.572 -0.152 -0.307 -0.577 -0.769 -0.695 RESID 202 (L): -2.766 -0.261 -0.107 -1.632 0.337 0.254 RESID 203 (K): -0.156 -0.070 -0.555 -0.943 -1.105 0.176 RESID 204 (A): -2.375 -0.057 -0.392 -0.731 -1.300 -0.371 RESID 205 (L): -1.697 -0.056 1.213 0.516 -1.300 -0.274 RESID 206 (G): -2.477 ----- ----- -0.179 ----- -0.122 RESID 207 (P): ----- 0.087 -0.002 0.195 -1.608 ----- RESID 208 (G): 1.849 ----- ----- -0.655 ----- 0.004 RESID 209 (A): -0.134 0.088 0.306 0.085 -1.476 -0.715 RESID 210 (T): -4.927 -0.165 -1.235 -0.759 0.487 0.475 RESID 211 (L): -0.248 0.285 0.223 -1.070 -0.842 0.153 RESID 212 (E): -1.240 -0.006 2.531 0.094 -0.826 -0.330 RESID 213 (E): 0.948 -0.226 0.846 -0.419 -0.197 -0.096 RESID 214 (M): -0.125 -0.023 -1.311 -0.138 -0.602 -0.040 RESID 215 (M): -2.812 -0.243 -3.803 0.313 0.062 0.183 RESID 216 (T): -0.451 -0.414 0.119 -1.082 -0.760 0.503 RESID 217 (A): -1.411 0.065 1.057 -0.787 0.003 -0.219 RESID 218 (C): -7.096 0.304 -1.716 -2.644 0.010 -0.741 RESID 219 (Q): 3.642 -0.133 -1.109 -0.085 -1.054 -0.532 RESID 220 (G): 1.823 ----- 2.762 -0.393 ----- 0.820 RESID 221 (V): -1.162 0.062 0.261 -1.046 -2.216 -0.168 RESID 222 (G): 2.131 ----- -0.162 -0.648 ----- 0.207 RESID 223 (G): 0.876 ----- ----- -1.815 ----- -0.347 RESID 224 (P): ----- 0.039 0.268 -0.766 -1.599 ----- RESID 225 (G): -0.039 ----- 0.024 -0.293 ----- 0.544 RESID 226 (H): -0.995 0.012 -0.926 -0.546 -2.127 -0.042 RESID 227 (K): -1.129 -0.004 0.254 -0.383 -2.308 0.611 RESID 228 (A): 0.936 -0.152 -0.133 -0.536 -1.116 -0.043 RESID 229 (R): -3.271 0.129 0.230 -0.469 -2.150 -0.165 RESID 230 (V): 0.604 -0.071 -3.199 -0.279 0.546 -0.322 DATA CS_STAT_INFO N RMS: 2.753 ppm Count: 212 Average Difference: 0.457 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 246 Average Difference: 0.027 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.429 ppm Count: 206 Average Difference: -0.020 +/- 1.433 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 224 Average Difference: 0.281 +/- 1.285 ppm DATA CS_STAT_INFO CB RMS: 1.469 ppm Count: 205 Average Difference: 0.478 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 212 Average Difference: -0.001 +/- 0.543 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.491 0.010 RESID 1 (P): C 171.754 171.754 175.294 -3.540 RESID 1 (P): CA 62.489 62.489 62.940 -0.451 RESID 1 (P): CB 32.607 32.607 32.093 0.513 RESID 2 (I): N 121.989 121.989 122.749 -0.760 RESID 2 (I): HA 4.387 4.387 4.333 0.054 RESID 2 (I): C 174.929 174.929 175.525 -0.596 RESID 2 (I): CA 59.560 59.560 58.398 1.161 RESID 2 (I): CB 38.315 38.315 39.106 -0.791 RESID 2 (I): H 8.832 8.832 8.169 0.663 RESID 3 (V): N 123.864 123.864 125.715 -1.851 RESID 3 (V): HA 4.064 4.064 4.755 -0.691 RESID 3 (V): C 173.385 173.385 174.360 -0.975 RESID 3 (V): CA 61.317 61.317 58.934 2.383 RESID 3 (V): CB 32.457 32.457 33.998 -1.541 RESID 3 (V): H 8.918 8.918 8.712 0.206 RESID 4 (Q): N 121.989 121.989 118.558 3.431 RESID 4 (Q): HA 4.505 4.505 5.036 -0.531 RESID 4 (Q): C 176.740 176.740 175.486 1.254 RESID 4 (Q): CA 55.302 55.302 54.381 0.921 RESID 4 (Q): CB 30.993 30.993 31.171 -0.178 RESID 4 (Q): H 8.308 8.308 8.399 -0.091 RESID 5 (N): N 124.877 124.877 120.470 4.407 RESID 5 (N): HA 4.695 4.695 4.639 0.056 RESID 5 (N): C 174.036 174.036 177.128 -3.092 RESID 5 (N): CA 54.288 54.288 53.380 0.908 RESID 5 (N): CB 38.901 38.901 39.724 -0.823 RESID 5 (N): H 8.909 8.909 8.605 0.304 RESID 6 (L): N 119.252 119.252 119.612 -0.360 RESID 6 (L): HA 4.089 4.089 4.139 -0.050 RESID 6 (L): C 178.005 178.005 177.488 0.517 RESID 6 (L): CA 56.045 56.045 57.362 -1.317 RESID 6 (L): CB 42.122 42.122 41.749 0.373 RESID 6 (L): H 8.160 8.160 8.370 -0.210 RESID 7 (Q): N 115.736 115.736 116.335 -0.599 RESID 7 (Q): HA 4.318 4.318 4.270 0.048 RESID 7 (Q): C 176.045 176.045 176.571 -0.526 RESID 7 (Q): CA 54.874 54.874 55.891 -1.017 RESID 7 (Q): CB 29.659 29.659 28.792 0.867 RESID 7 (Q): H 7.486 7.486 8.245 -0.759 RESID 8 (G): N 108.002 108.002 107.301 0.701 RESID 8 (G): C 174.160 174.160 173.021 1.139 RESID 8 (G): CA 44.916 44.916 44.609 0.307 RESID 8 (G): H 8.025 8.025 7.637 0.388 RESID 9 (Q): N 119.955 119.955 120.076 -0.121 RESID 9 (Q): HA 4.218 4.218 4.348 -0.130 RESID 9 (Q): C 175.847 175.847 175.418 0.429 RESID 9 (Q): CA 55.269 55.269 54.880 0.389 RESID 9 (Q): CB 28.514 28.514 28.768 -0.254 RESID 9 (Q): H 8.130 8.130 8.203 -0.073 RESID 10 (M): N 121.713 121.713 127.178 -5.465 RESID 10 (M): HA 4.586 4.586 4.392 0.194 RESID 10 (M): C 174.086 174.086 175.759 -1.673 RESID 10 (M): CA 54.957 54.957 56.217 -1.260 RESID 10 (M): CB 31.443 31.443 31.974 -0.531 RESID 10 (M): H 8.321 8.321 8.770 -0.449 RESID 11 (V): N 120.225 120.225 120.470 -0.245 RESID 11 (V): HA 3.999 3.999 4.617 -0.618 RESID 11 (V): C 174.259 174.259 174.294 -0.035 RESID 11 (V): CA 62.489 62.489 59.093 3.396 RESID 11 (V): CB 32.158 32.158 34.023 -1.865 RESID 11 (V): H 8.824 8.824 8.927 -0.103 RESID 12 (H): N 121.364 121.364 124.531 -3.167 RESID 12 (H): HA 4.584 4.584 4.554 0.030 RESID 12 (H): C 174.259 174.259 174.102 0.157 RESID 12 (H): CA 54.716 54.716 55.993 -1.277 RESID 12 (H): CB 29.235 29.235 30.592 -1.357 RESID 12 (H): H 8.695 8.695 8.698 -0.003 RESID 13 (Q): N 125.114 125.114 119.678 5.436 RESID 13 (Q): HA 4.252 4.252 4.277 -0.025 RESID 13 (Q): C 173.589 173.589 174.509 -0.920 RESID 13 (Q): CA 54.288 54.288 54.513 -0.225 RESID 13 (Q): CB 31.221 31.221 32.635 -1.414 RESID 13 (Q): H 7.904 7.904 8.101 -0.197 RESID 14 (A): N 126.283 126.283 126.176 0.107 RESID 14 (A): HA 4.368 4.368 4.320 0.048 RESID 14 (A): C 177.484 177.484 177.074 0.410 RESID 14 (A): CA 53.116 53.116 52.461 0.655 RESID 14 (A): CB 17.813 17.813 19.603 -1.790 RESID 14 (A): H 8.227 8.227 8.285 -0.058 RESID 15 (I): N 122.416 122.416 119.845 2.571 RESID 15 (I): HA 4.136 4.136 4.130 0.006 RESID 15 (I): C 174.433 174.433 175.523 -1.090 RESID 15 (I): CA 60.146 60.146 62.071 -1.925 RESID 15 (I): CB 38.461 38.461 39.007 -0.546 RESID 15 (I): H 7.957 7.957 8.396 -0.439 RESID 16 (S): N 124.174 124.174 123.146 1.028 RESID 16 (S): HA 4.700 4.700 4.931 -0.231 RESID 16 (S): CA 55.888 55.888 55.577 0.311 RESID 16 (S): CB 63.732 63.732 63.962 -0.231 RESID 16 (S): H 8.279 8.279 8.189 0.090 RESID 17 (P): HA 4.195 4.195 4.564 -0.369 RESID 17 (P): C 178.303 178.303 178.389 -0.086 RESID 17 (P): CA 64.841 64.841 65.039 -0.198 RESID 17 (P): CB 31.427 31.427 32.029 -0.602 RESID 18 (R): N 116.439 116.439 117.846 -1.407 RESID 18 (R): HA 4.060 4.060 4.100 -0.040 RESID 18 (R): C 179.369 179.369 178.214 1.155 RESID 18 (R): CA 58.393 58.393 59.748 -1.355 RESID 18 (R): CB 28.357 28.357 28.716 -0.359 RESID 18 (R): H 7.790 7.790 8.573 -0.783 RESID 19 (T): N 120.307 120.307 116.990 3.317 RESID 19 (T): HA 3.903 3.903 4.142 -0.239 RESID 19 (T): C 176.715 176.715 176.918 -0.203 RESID 19 (T): CA 64.246 64.246 66.823 -2.577 RESID 19 (T): CB 68.944 68.944 68.336 0.608 RESID 19 (T): H 7.685 7.685 7.708 -0.023 RESID 20 (L): N 120.658 120.658 121.642 -0.984 RESID 20 (L): HA 3.986 3.986 4.207 -0.221 RESID 20 (L): C 178.476 178.476 178.815 -0.339 RESID 20 (L): CA 58.388 58.388 58.131 0.257 RESID 20 (L): CB 40.658 40.658 41.674 -1.016 RESID 20 (L): H 8.049 8.049 7.631 0.418 RESID 21 (N): N 116.088 116.088 118.168 -2.080 RESID 21 (N): HA 4.221 4.221 4.348 -0.127 RESID 21 (N): C 175.673 175.673 177.572 -1.899 RESID 21 (N): CA 55.595 55.595 57.140 -1.545 RESID 21 (N): CB 40.230 40.230 38.335 1.895 RESID 21 (N): H 8.511 8.511 8.535 -0.024 RESID 22 (A): N 121.676 121.676 122.693 -1.017 RESID 22 (A): HA 4.134 4.134 4.068 0.066 RESID 22 (A): C 179.741 179.741 179.396 0.345 RESID 22 (A): CA 55.459 55.459 55.122 0.337 RESID 22 (A): CB 17.944 17.944 18.375 -0.431 RESID 22 (A): H 7.699 7.699 8.169 -0.470 RESID 23 (W): N 120.427 120.427 120.962 -0.535 RESID 23 (W): HA 4.656 4.656 4.396 0.260 RESID 23 (W): C 175.748 175.748 178.129 -2.381 RESID 23 (W): CA 57.803 57.803 59.679 -1.876 RESID 23 (W): CB 29.821 29.821 28.864 0.957 RESID 23 (W): H 8.047 8.047 8.317 -0.270 RESID 24 (V): N 118.864 118.864 120.030 -1.166 RESID 24 (V): HA 3.069 3.069 3.021 0.048 RESID 24 (V): C 178.055 178.055 177.960 0.095 RESID 24 (V): CA 66.708 66.708 66.647 0.061 RESID 24 (V): CB 32.615 32.615 31.455 1.160 RESID 24 (V): H 8.458 8.458 8.070 0.388 RESID 25 (K): N 115.739 115.739 120.446 -4.707 RESID 25 (K): HA 3.967 3.967 3.975 -0.008 RESID 25 (K): C 178.575 178.575 179.005 -0.430 RESID 25 (K): CA 59.110 59.110 59.511 -0.401 RESID 25 (K): CB 30.272 30.272 32.136 -1.864 RESID 25 (K): H 7.628 7.628 7.646 -0.018 RESID 26 (V): N 118.900 118.900 120.212 -1.312 RESID 26 (V): HA 3.820 3.820 3.726 0.094 RESID 26 (V): C 177.236 177.236 177.675 -0.439 RESID 26 (V): CA 64.832 64.832 66.654 -1.822 RESID 26 (V): CB 30.841 30.841 31.710 -0.869 RESID 26 (V): H 7.537 7.537 7.795 -0.258 RESID 27 (V): N 119.604 119.604 119.662 -0.058 RESID 27 (V): HA 2.972 2.972 3.586 -0.614 RESID 27 (V): C 179.196 179.196 177.570 1.626 RESID 27 (V): CA 65.553 65.553 65.902 -0.349 RESID 27 (V): CB 30.254 30.254 31.041 -0.787 RESID 27 (V): H 7.298 7.298 7.958 -0.660 RESID 28 (E): N 119.829 119.829 117.624 2.205 RESID 28 (E): HA 4.024 4.024 3.939 0.085 RESID 28 (E): C 178.030 178.030 177.261 0.769 RESID 28 (E): CA 58.974 58.974 58.275 0.699 RESID 28 (E): CB 29.235 29.235 29.192 0.043 RESID 28 (E): H 8.147 8.147 7.644 0.503 RESID 29 (E): N 116.088 116.088 119.819 -3.731 RESID 29 (E): HA 4.135 4.135 4.118 0.017 RESID 29 (E): C 178.427 178.427 177.460 0.967 RESID 29 (E): CA 57.645 57.645 58.311 -0.666 RESID 29 (E): CB 31.579 31.579 29.611 1.968 RESID 29 (E): H 7.864 7.864 7.652 0.212 RESID 30 (K): N 115.033 115.033 116.556 -1.523 RESID 30 (K): HA 4.168 4.168 4.499 -0.331 RESID 30 (K): C 176.566 176.566 175.146 1.420 RESID 30 (K): CA 56.048 56.048 54.188 1.861 RESID 30 (K): CB 31.871 31.871 32.712 -0.842 RESID 30 (K): H 8.473 8.473 7.842 0.631 RESID 31 (A): N 122.614 122.614 121.745 0.869 RESID 31 (A): HA 3.836 3.836 3.632 0.204 RESID 31 (A): C 174.036 174.036 175.696 -1.660 RESID 31 (A): CA 50.773 50.773 54.408 -3.635 RESID 31 (A): CB 17.970 17.970 17.651 0.319 RESID 31 (A): H 7.738 7.738 7.625 0.113 RESID 32 (F): N 113.865 113.865 118.875 -5.010 RESID 32 (F): HA 4.503 4.503 4.695 -0.192 RESID 32 (F): C 174.507 174.507 174.927 -0.420 RESID 32 (F): CA 57.352 57.352 56.618 0.734 RESID 32 (F): CB 37.875 37.875 39.927 -2.052 RESID 32 (F): H 7.142 7.142 7.943 -0.801 RESID 33 (S): N 114.177 114.177 118.899 -4.722 RESID 33 (S): HA 4.717 4.717 4.514 0.203 RESID 33 (S): CA 56.181 56.181 59.312 -3.131 RESID 33 (S): CB 63.210 63.210 63.899 -0.689 RESID 33 (S): H 7.142 7.142 7.684 -0.542 RESID 34 (P): HA 4.268 4.268 4.513 -0.245 RESID 34 (P): C 176.765 176.765 175.786 0.979 RESID 34 (P): CA 65.427 65.427 64.318 1.109 RESID 34 (P): CB 31.427 31.427 31.907 -0.480 RESID 35 (E): N 116.435 116.435 117.212 -0.777 RESID 35 (E): HA 4.147 4.147 4.408 -0.261 RESID 35 (E): C 179.543 179.543 178.318 1.225 RESID 35 (E): CA 59.110 59.110 57.311 1.799 RESID 35 (E): CB 29.821 29.821 29.272 0.549 RESID 35 (E): H 8.257 8.257 8.779 -0.522 RESID 36 (V): N 117.143 117.143 121.432 -4.289 RESID 36 (V): HA 3.856 3.856 3.806 0.050 RESID 36 (V): C 178.699 178.699 177.561 1.138 RESID 36 (V): CA 65.846 65.846 66.079 -0.233 RESID 36 (V): CB 31.286 31.286 31.944 -0.658 RESID 36 (V): H 8.243 8.243 7.636 0.607 RESID 37 (I): N 118.552 118.552 120.947 -2.395 RESID 37 (I): HA 3.965 3.965 3.885 0.080 RESID 37 (I): CA 66.003 66.003 66.134 -0.131 RESID 37 (I): CB 41.537 41.537 34.832 6.705 RESID 37 (I): H 7.538 7.538 7.717 -0.179 RESID 38 (P): HA 4.446 4.446 4.309 0.137 RESID 38 (P): C 180.064 180.064 179.032 1.032 RESID 38 (P): CA 64.255 64.255 65.539 -1.284 RESID 38 (P): CB 30.254 30.254 31.507 -1.253 RESID 39 (M): N 115.427 115.427 118.430 -3.003 RESID 39 (M): HA 4.286 4.286 4.090 0.196 RESID 39 (M): C 175.624 175.624 178.441 -2.817 RESID 39 (M): CA 58.979 58.979 59.193 -0.214 RESID 39 (M): CB 32.013 32.013 32.571 -0.558 RESID 39 (M): H 7.038 7.038 7.713 -0.675 RESID 40 (F): N 121.364 121.364 119.285 2.079 RESID 40 (F): HA 4.404 4.404 4.007 0.397 RESID 40 (F): C 178.675 178.675 177.086 1.589 RESID 40 (F): CA 61.910 61.910 60.846 1.064 RESID 40 (F): CB 43.151 43.151 38.827 4.324 RESID 40 (F): H 8.832 8.832 8.846 -0.014 RESID 41 (S): N 113.865 113.865 115.684 -1.819 RESID 41 (S): HA 3.806 3.806 3.921 -0.115 RESID 41 (S): C 175.748 175.748 175.914 -0.166 RESID 41 (S): CA 62.038 62.038 62.184 -0.146 RESID 41 (S): CB 61.317 61.317 62.866 -1.549 RESID 41 (S): H 8.314 8.314 7.737 0.577 RESID 42 (A): N 121.676 121.676 122.660 -0.984 RESID 42 (A): HA 4.036 4.036 4.191 -0.155 RESID 42 (A): C 180.386 180.386 179.878 0.508 RESID 42 (A): CA 55.459 55.459 54.377 1.082 RESID 42 (A): CB 17.520 17.520 18.685 -1.165 RESID 42 (A): H 7.705 7.705 7.850 -0.145 RESID 43 (L): N 116.439 116.439 117.902 -1.463 RESID 43 (L): HA 4.102 4.102 4.066 0.036 RESID 43 (L): C 176.393 176.393 177.197 -0.804 RESID 43 (L): CA 57.217 57.217 56.700 0.517 RESID 43 (L): CB 41.829 41.829 42.181 -0.352 RESID 43 (L): H 7.791 7.791 7.756 0.035 RESID 44 (S): N 108.865 108.865 112.607 -3.742 RESID 44 (S): HA 3.986 3.986 4.400 -0.414 RESID 44 (S): C 174.656 174.656 173.938 0.718 RESID 44 (S): CA 58.974 58.974 56.833 2.141 RESID 44 (S): CB 63.082 63.082 62.653 0.429 RESID 44 (S): H 7.054 7.054 7.362 -0.308 RESID 45 (E): N 124.801 124.801 120.562 4.239 RESID 45 (E): HA 3.977 3.977 4.016 -0.039 RESID 45 (E): C 178.079 178.079 176.783 1.296 RESID 45 (E): CA 57.806 57.806 57.599 0.207 RESID 45 (E): CB 28.496 28.496 29.249 -0.753 RESID 45 (E): H 7.027 7.027 7.128 -0.101 RESID 46 (G): N 114.559 114.559 111.242 3.317 RESID 46 (G): C 174.011 174.011 173.808 0.203 RESID 46 (G): CA 45.344 45.344 44.635 0.709 RESID 46 (G): H 9.209 9.209 8.836 0.373 RESID 47 (A): N 119.177 119.177 125.075 -5.898 RESID 47 (A): HA 4.387 4.387 3.900 0.487 RESID 47 (A): C 178.055 178.055 176.079 1.976 RESID 47 (A): CA 52.373 52.373 52.830 -0.457 RESID 47 (A): CB 18.556 18.556 17.480 1.076 RESID 47 (A): H 7.377 7.377 7.871 -0.494 RESID 48 (T): N 109.408 109.408 114.114 -4.706 RESID 48 (T): HA 4.336 4.336 4.703 -0.367 RESID 48 (T): CA 59.560 59.560 58.176 1.384 RESID 48 (T): CB 66.221 66.221 70.022 -3.801 RESID 48 (T): H 8.681 8.681 7.953 0.728 RESID 49 (P): C 176.690 176.690 178.660 -1.970 RESID 50 (Q): N 117.614 117.614 118.665 -1.051 RESID 50 (Q): HA 4.214 4.214 4.081 0.133 RESID 50 (Q): C 178.749 178.749 177.779 0.970 RESID 50 (Q): CA 58.705 58.705 59.261 -0.556 RESID 50 (Q): CB 28.410 28.410 27.602 0.808 RESID 50 (Q): H 8.129 8.129 8.357 -0.228 RESID 51 (D): N 119.604 119.604 120.339 -0.735 RESID 51 (D): HA 4.308 4.308 4.368 -0.060 RESID 51 (D): C 178.203 178.203 178.665 -0.462 RESID 51 (D): CA 57.806 57.806 56.698 1.108 RESID 51 (D): CB 42.573 42.573 40.298 2.275 RESID 51 (D): H 7.833 7.833 8.162 -0.329 RESID 52 (L): N 119.802 119.802 118.799 1.003 RESID 52 (L): HA 4.255 4.255 3.951 0.304 RESID 52 (L): C 178.898 178.898 179.259 -0.361 RESID 52 (L): CA 57.220 57.220 57.882 -0.662 RESID 52 (L): CB 41.987 41.987 41.724 0.263 RESID 52 (L): H 8.414 8.414 7.730 0.684 RESID 53 (N): N 117.846 117.846 116.697 1.149 RESID 53 (N): HA 4.650 4.650 4.533 0.117 RESID 53 (N): C 178.030 178.030 177.657 0.373 RESID 53 (N): CA 57.001 57.001 56.388 0.613 RESID 53 (N): CB 37.143 37.143 38.587 -1.444 RESID 53 (N): H 8.406 8.406 7.702 0.704 RESID 54 (T): N 119.604 119.604 117.845 1.759 RESID 54 (T): HA 4.123 4.123 4.076 0.047 RESID 54 (T): C 178.055 178.055 176.491 1.564 RESID 54 (T): CA 66.825 66.825 67.121 -0.296 RESID 54 (T): CB 68.387 68.387 68.872 -0.485 RESID 54 (T): H 8.397 8.397 7.988 0.409 RESID 55 (M): N 121.361 121.361 119.847 1.514 RESID 55 (M): HA 4.042 4.042 4.498 -0.456 RESID 55 (M): CA 60.146 60.146 60.030 0.116 RESID 55 (M): CB 32.599 32.599 32.704 -0.105 RESID 55 (M): H 8.320 8.320 8.022 0.298 RESID 56 (L): N 120.658 120.658 117.269 3.389 RESID 56 (L): HA 4.403 4.403 4.187 0.216 RESID 56 (L): C 178.948 178.948 179.774 -0.826 RESID 56 (L): CA 58.231 58.231 56.994 1.237 RESID 56 (L): CB 41.244 41.244 41.519 -0.275 RESID 56 (L): H 8.422 8.422 7.365 1.057 RESID 57 (N): N 115.427 115.427 118.956 -3.529 RESID 57 (N): HA 4.567 4.567 4.584 -0.017 RESID 57 (N): C 176.814 176.814 177.107 -0.293 RESID 57 (N): CA 55.009 55.009 56.065 -1.056 RESID 57 (N): CB 38.022 38.022 39.201 -1.179 RESID 57 (N): H 8.496 8.496 8.201 0.295 RESID 58 (T): N 111.517 111.517 114.266 -2.749 RESID 58 (T): HA 4.149 4.149 4.396 -0.247 RESID 58 (T): C 174.358 174.358 174.404 -0.046 RESID 58 (T): CA 64.381 64.381 62.075 2.306 RESID 58 (T): CB 68.775 68.775 68.233 0.542 RESID 58 (T): H 7.516 7.516 8.345 -0.829 RESID 59 (V): N 119.955 119.955 120.253 -0.298 RESID 59 (V): HA 3.893 3.893 4.105 -0.212 RESID 59 (V): C 175.822 175.822 177.004 -1.182 RESID 59 (V): CA 62.624 62.624 63.073 -0.449 RESID 59 (V): CB 30.993 30.993 31.772 -0.779 RESID 59 (V): H 7.291 7.291 7.526 -0.235 RESID 60 (G): N 114.330 114.330 109.181 5.149 RESID 60 (G): CA 44.910 44.910 44.819 0.091 RESID 60 (G): H 8.318 8.318 8.286 0.032 RESID 61 (G): N 108.705 108.705 108.784 -0.079 RESID 61 (G): C 174.706 174.706 173.695 1.011 RESID 61 (G): CA 45.496 45.496 44.801 0.695 RESID 61 (G): H 8.290 8.290 7.430 0.860 RESID 62 (H): N 118.549 118.549 119.954 -1.405 RESID 62 (H): HA 4.636 4.636 4.858 -0.222 RESID 62 (H): C 175.078 175.078 175.161 -0.083 RESID 62 (H): CA 55.302 55.302 53.597 1.705 RESID 62 (H): CB 28.064 28.064 28.292 -0.228 RESID 62 (H): H 8.147 8.147 8.274 -0.127 RESID 63 (Q): N 119.604 119.604 124.440 -4.836 RESID 63 (Q): HA 4.184 4.184 3.937 0.247 RESID 63 (Q): C 178.352 178.352 176.904 1.448 RESID 63 (Q): CA 59.642 59.642 59.608 0.034 RESID 63 (Q): CB 28.098 28.098 27.637 0.461 RESID 63 (Q): H 8.405 8.405 8.428 -0.023 RESID 64 (A): N 121.364 121.364 122.012 -0.648 RESID 64 (A): HA 4.097 4.097 4.057 0.040 RESID 64 (A): C 180.486 180.486 179.213 1.273 RESID 64 (A): CA 54.716 54.716 54.304 0.412 RESID 64 (A): CB 17.813 17.813 17.692 0.121 RESID 64 (A): H 8.690 8.690 8.159 0.531 RESID 65 (A): N 121.676 121.676 121.544 0.132 RESID 65 (A): HA 3.938 3.938 3.991 -0.053 RESID 65 (A): C 179.196 179.196 179.610 -0.414 RESID 65 (A): CA 54.288 54.288 54.757 -0.469 RESID 65 (A): CB 18.399 18.399 18.457 -0.058 RESID 65 (A): H 7.954 7.954 7.649 0.305 RESID 66 (M): N 116.791 116.791 117.575 -0.784 RESID 66 (M): HA 4.277 4.277 4.116 0.161 RESID 66 (M): C 178.278 178.278 178.856 -0.578 RESID 66 (M): CA 55.894 55.894 58.323 -2.429 RESID 66 (M): CB 30.284 30.284 31.601 -1.317 RESID 66 (M): H 8.238 8.238 8.425 -0.187 RESID 67 (Q): N 119.955 119.955 118.874 1.081 RESID 67 (Q): HA 4.053 4.053 4.034 0.019 RESID 67 (Q): C 179.369 179.369 178.758 0.611 RESID 67 (Q): CA 58.705 58.705 58.977 -0.272 RESID 67 (Q): CB 27.473 27.473 28.604 -1.131 RESID 67 (Q): H 8.395 8.395 8.284 0.111 RESID 68 (M): N 119.955 119.955 118.304 1.651 RESID 68 (M): HA 4.198 4.198 4.117 0.081 RESID 68 (M): CA 58.393 58.393 58.631 -0.238 RESID 68 (M): CB 31.443 31.443 32.383 -0.940 RESID 68 (M): H 7.684 7.684 7.899 -0.215 RESID 69 (L): N 122.926 122.926 121.882 1.044 RESID 69 (L): HA 3.820 3.820 4.024 -0.204 RESID 69 (L): C 178.303 178.303 177.907 0.396 RESID 69 (L): CA 58.817 58.817 58.715 0.102 RESID 69 (L): CB 41.244 41.244 41.281 -0.037 RESID 69 (L): H 8.385 8.385 8.433 -0.048 RESID 70 (K): N 118.900 118.900 119.420 -0.520 RESID 70 (K): HA 3.968 3.968 3.858 0.110 RESID 70 (K): C 178.303 178.303 178.786 -0.483 RESID 70 (K): CA 59.402 59.402 60.020 -0.618 RESID 70 (K): CB 31.871 31.871 32.025 -0.154 RESID 70 (K): H 8.408 8.408 8.138 0.270 RESID 71 (E): N 118.549 118.549 118.707 -0.158 RESID 71 (E): HA 4.075 4.075 4.096 -0.021 RESID 71 (E): C 179.344 179.344 178.932 0.412 RESID 71 (E): CA 59.110 59.110 59.721 -0.611 RESID 71 (E): CB 28.357 28.357 29.518 -1.161 RESID 71 (E): H 8.146 8.146 8.050 0.096 RESID 72 (T): N 117.494 117.494 116.362 1.132 RESID 72 (T): HA 4.019 4.019 4.341 -0.322 RESID 72 (T): C 176.789 176.789 176.838 -0.049 RESID 72 (T): CA 66.589 66.589 66.774 -0.185 RESID 72 (T): CB 69.068 69.068 68.521 0.547 RESID 72 (T): H 7.792 7.792 8.046 -0.254 RESID 73 (I): N 121.364 121.364 121.067 0.297 RESID 73 (I): HA 3.542 3.542 3.685 -0.143 RESID 73 (I): C 176.938 176.938 177.488 -0.550 RESID 73 (I): CA 61.390 61.390 64.429 -3.039 RESID 73 (I): CB 37.143 37.143 37.118 0.025 RESID 73 (I): H 8.314 8.314 8.265 0.049 RESID 74 (N): N 115.739 115.739 118.682 -2.943 RESID 74 (N): HA 4.052 4.052 4.406 -0.354 RESID 74 (N): C 178.253 178.253 177.350 0.903 RESID 74 (N): CA 56.631 56.631 57.036 -0.405 RESID 74 (N): CB 37.802 37.802 38.800 -0.998 RESID 74 (N): H 8.521 8.521 8.340 0.181 RESID 75 (E): N 121.972 121.972 119.428 2.544 RESID 75 (E): HA 4.088 4.088 3.986 0.102 RESID 75 (E): C 178.724 178.724 178.685 0.039 RESID 75 (E): CA 59.110 59.110 59.432 -0.322 RESID 75 (E): CB 28.586 28.586 29.202 -0.616 RESID 75 (E): H 7.860 7.860 8.274 -0.414 RESID 76 (E): N 121.051 121.051 120.205 0.846 RESID 76 (E): HA 4.504 4.504 3.901 0.603 RESID 76 (E): C 178.600 178.600 178.401 0.199 RESID 76 (E): CA 57.806 57.806 58.856 -1.050 RESID 76 (E): CB 30.272 30.272 28.505 1.767 RESID 76 (E): H 8.291 8.291 7.815 0.476 RESID 77 (A): N 122.614 122.614 121.543 1.071 RESID 77 (A): HA 3.822 3.822 4.158 -0.336 RESID 77 (A): C 178.724 178.724 179.384 -0.660 RESID 77 (A): CA 53.702 53.702 54.947 -1.245 RESID 77 (A): CB 16.799 16.799 18.515 -1.716 RESID 77 (A): H 8.253 8.253 7.908 0.345 RESID 78 (A): N 118.900 118.900 121.519 -2.619 RESID 78 (A): HA 4.275 4.275 4.025 0.250 RESID 78 (A): C 180.585 180.585 179.805 0.780 RESID 78 (A): CA 53.838 53.838 55.260 -1.422 RESID 78 (A): CB 18.556 18.556 18.477 0.079 RESID 78 (A): H 7.579 7.579 8.167 -0.588 RESID 79 (E): N 122.416 122.416 118.504 3.912 RESID 79 (E): HA 4.119 4.119 4.051 0.068 RESID 79 (E): C 176.268 176.268 178.635 -2.367 RESID 79 (E): CA 58.524 58.524 58.966 -0.442 RESID 79 (E): CB 28.650 28.650 28.965 -0.315 RESID 79 (E): H 7.879 7.879 8.141 -0.262 RESID 80 (W): N 122.416 122.416 122.043 0.373 RESID 80 (W): HA 4.184 4.184 4.381 -0.197 RESID 80 (W): C 179.517 179.517 178.024 1.493 RESID 80 (W): CA 61.160 61.160 60.065 1.095 RESID 80 (W): H 8.279 8.279 8.071 0.208 RESID 81 (D): N 119.489 119.489 120.268 -0.779 RESID 81 (D): HA 4.385 4.385 4.489 -0.104 RESID 81 (D): C 178.774 178.774 178.111 0.663 RESID 81 (D): CA 57.059 57.059 57.653 -0.594 RESID 81 (D): CB 40.230 40.230 40.664 -0.434 RESID 81 (D): H 8.140 8.140 8.427 -0.287 RESID 82 (R): N 119.252 119.252 118.755 0.497 RESID 82 (R): HA 3.986 3.986 4.045 -0.059 RESID 82 (R): C 178.005 178.005 177.510 0.495 RESID 82 (R): CA 58.817 58.817 58.080 0.737 RESID 82 (R): CB 30.407 30.407 30.189 0.218 RESID 82 (R): H 7.836 7.836 7.706 0.130 RESID 83 (L): N 118.239 118.239 119.838 -1.599 RESID 83 (L): HA 3.903 3.903 4.310 -0.407 RESID 83 (L): C 175.723 175.723 176.541 -0.818 RESID 83 (L): CA 55.461 55.461 56.232 -0.771 RESID 83 (L): CB 42.122 42.122 43.040 -0.918 RESID 83 (L): H 7.548 7.548 7.755 -0.207 RESID 84 (H): N 117.143 117.143 118.062 -0.919 RESID 84 (H): HA 4.717 4.717 4.716 0.001 RESID 84 (H): CA 52.666 52.666 52.702 -0.036 RESID 84 (H): CB 26.737 26.737 29.323 -2.586 RESID 84 (H): H 7.790 7.790 8.007 -0.217 RESID 85 (P): HA 4.484 4.484 4.156 0.328 RESID 85 (P): C 177.385 177.385 175.232 2.153 RESID 85 (P): CA 63.082 63.082 62.945 0.137 RESID 85 (P): CB 31.427 31.427 30.482 0.945 RESID 86 (V): N 120.114 120.114 121.649 -1.535 RESID 86 (V): HA 3.979 3.979 4.067 -0.088 RESID 86 (V): C 176.194 176.194 174.819 1.375 RESID 86 (V): CA 61.745 61.745 60.514 1.230 RESID 86 (V): CB 32.164 32.164 32.916 -0.752 RESID 86 (V): H 8.153 8.153 7.320 0.833 RESID 87 (H): N 124.489 124.489 125.640 -1.151 RESID 87 (H): HA 4.584 4.584 4.789 -0.205 RESID 87 (H): C 174.110 174.110 173.627 0.483 RESID 87 (H): CA 55.009 55.009 55.717 -0.708 RESID 87 (H): CB 28.357 28.357 32.655 -4.298 RESID 87 (H): H 8.904 8.904 8.193 0.711 RESID 88 (A): N 126.988 126.988 127.441 -0.453 RESID 88 (A): HA 4.302 4.302 4.802 -0.500 RESID 88 (A): C 177.360 177.360 177.157 0.203 RESID 88 (A): CA 51.202 51.202 52.017 -0.815 RESID 88 (A): CB 18.399 18.399 20.252 -1.853 RESID 88 (A): H 8.474 8.474 8.505 -0.031 RESID 89 (G): N 108.584 108.584 108.490 0.094 RESID 89 (G): CA 44.323 44.323 44.972 -0.649 RESID 89 (G): H 8.023 8.023 8.319 -0.296 RESID 90 (P): HA 4.491 4.491 4.547 -0.056 RESID 90 (P): C 176.616 176.616 176.100 0.516 RESID 90 (P): CA 62.917 62.917 62.286 0.631 RESID 90 (P): CB 32.164 32.164 32.983 -0.819 RESID 91 (I): N 121.361 121.361 118.732 2.629 RESID 91 (I): HA 4.163 4.163 4.293 -0.130 RESID 91 (I): C 175.624 175.624 174.813 0.811 RESID 91 (I): CA 59.402 59.402 60.211 -0.809 RESID 91 (I): CB 38.608 38.608 39.619 -1.011 RESID 91 (I): H 8.171 8.171 8.142 0.029 RESID 92 (A): N 130.113 130.113 132.246 -2.133 RESID 92 (A): HA 4.451 4.451 4.911 -0.460 RESID 92 (A): CA 50.773 50.773 49.266 1.507 RESID 92 (A): CB 16.349 16.349 18.864 -2.515 RESID 92 (A): H 8.306 8.306 8.715 -0.409 RESID 93 (P): HA 4.366 4.366 4.418 -0.052 RESID 93 (P): C 178.055 178.055 177.207 0.848 RESID 93 (P): CA 63.503 63.503 64.059 -0.556 RESID 93 (P): CB 30.407 30.407 30.870 -0.463 RESID 94 (G): N 111.052 111.052 113.656 -2.604 RESID 94 (G): C 174.036 174.036 173.859 0.177 RESID 94 (G): CA 45.051 45.051 44.780 0.271 RESID 94 (G): H 8.653 8.653 8.816 -0.163 RESID 95 (Q): N 119.177 119.177 120.330 -1.153 RESID 95 (Q): HA 4.484 4.484 4.565 -0.081 RESID 95 (Q): C 175.003 175.003 174.846 0.157 RESID 95 (Q): CA 54.289 54.289 54.755 -0.466 RESID 95 (Q): CB 27.929 27.929 30.427 -2.498 RESID 95 (Q): H 7.775 7.775 7.839 -0.064 RESID 96 (M): N 120.427 120.427 122.024 -1.597 RESID 96 (M): HA 4.368 4.368 4.243 0.125 RESID 96 (M): C 175.946 175.946 176.449 -0.503 RESID 96 (M): CA 54.289 54.289 57.012 -2.723 RESID 96 (M): CB 34.372 34.372 33.310 1.062 RESID 96 (M): H 8.408 8.408 8.605 -0.197 RESID 97 (R): N 122.926 122.926 120.266 2.660 RESID 97 (R): HA 4.456 4.456 4.584 -0.128 RESID 97 (R): C 174.706 174.706 174.277 0.429 RESID 97 (R): CA 54.645 54.645 54.804 -0.160 RESID 97 (R): CB 30.272 30.272 32.726 -2.454 RESID 97 (R): H 8.694 8.694 8.396 0.298 RESID 98 (E): N 123.119 123.119 119.260 3.859 RESID 98 (E): HA 4.336 4.336 4.916 -0.580 RESID 98 (E): CA 53.838 53.838 53.092 0.746 RESID 98 (E): CB 29.082 29.082 31.615 -2.533 RESID 98 (E): H 8.695 8.695 8.713 -0.018 RESID 99 (P): HA 4.190 4.190 4.377 -0.187 RESID 99 (P): C 177.186 177.186 176.482 0.704 RESID 99 (P): CA 62.489 62.489 62.897 -0.408 RESID 99 (P): CB 33.772 33.772 32.532 1.240 RESID 100 (R): N 121.713 121.713 118.126 3.587 RESID 100 (R): HA 4.725 4.725 4.712 0.013 RESID 100 (R): CA 52.959 52.959 54.499 -1.540 RESID 100 (R): CB 28.514 28.514 32.868 -4.354 RESID 100 (R): H 9.784 9.784 8.283 1.501 RESID 101 (G): N 117.130 117.130 108.501 8.629 RESID 101 (G): C 175.896 175.896 175.812 0.084 RESID 101 (G): CA 48.427 48.427 47.382 1.045 RESID 101 (G): H 7.330 7.330 8.693 -1.363 RESID 102 (S): N 114.490 114.490 115.255 -0.765 RESID 102 (S): HA 4.117 4.117 4.094 0.023 RESID 102 (S): C 176.715 176.715 175.659 1.056 RESID 102 (S): CA 60.867 60.867 61.173 -0.306 RESID 102 (S): CB 62.489 62.489 63.003 -0.514 RESID 102 (S): H 9.209 9.209 8.428 0.781 RESID 103 (D): N 122.768 122.768 121.401 1.367 RESID 103 (D): HA 4.351 4.351 4.582 -0.231 RESID 103 (D): C 179.667 179.667 178.835 0.832 RESID 103 (D): CA 56.634 56.634 56.379 0.255 RESID 103 (D): CB 35.530 35.530 41.106 -5.576 RESID 103 (D): H 7.060 7.060 7.788 -0.728 RESID 104 (I): N 124.176 124.176 121.399 2.777 RESID 104 (I): HA 2.989 2.989 3.662 -0.673 RESID 104 (I): C 172.498 172.498 176.042 -3.544 RESID 104 (I): CA 63.439 63.439 64.648 -1.209 RESID 104 (I): CB 39.544 39.544 37.848 1.696 RESID 104 (I): H 7.218 7.218 8.059 -0.841 RESID 105 (A): N 111.869 111.869 117.294 -5.425 RESID 105 (A): HA 2.258 2.258 2.898 -0.640 RESID 105 (A): C 177.112 177.112 177.410 -0.298 RESID 105 (A): CA 49.599 49.599 51.849 -2.249 RESID 105 (A): CB 17.227 17.227 19.711 -2.484 RESID 105 (A): H 6.879 6.879 7.334 -0.455 RESID 106 (G): N 101.366 101.366 106.326 -4.960 RESID 106 (G): C 173.614 173.614 175.681 -2.067 RESID 106 (G): H 6.865 6.865 7.672 -0.807 RESID 107 (T): N 112.924 112.924 114.784 -1.860 RESID 107 (T): HA 4.634 4.634 4.026 0.608 RESID 107 (T): C 176.913 176.913 175.825 1.088 RESID 107 (T): CA 63.210 63.210 64.594 -1.384 RESID 107 (T): CB 69.360 69.360 69.027 0.333 RESID 107 (T): H 8.137 8.137 7.841 0.296 RESID 108 (T): N 105.428 105.428 109.803 -4.375 RESID 108 (T): HA 4.549 4.549 4.485 0.064 RESID 108 (T): C 173.068 173.068 173.550 -0.482 RESID 108 (T): CA 60.574 60.574 61.156 -0.582 RESID 108 (T): CB 68.775 68.775 69.820 -1.044 RESID 108 (T): H 7.045 7.045 7.954 -0.909 RESID 109 (S): N 111.365 111.365 116.880 -5.515 RESID 109 (S): HA 5.165 5.165 4.402 0.763 RESID 109 (S): C 173.962 173.962 174.514 -0.552 RESID 109 (S): CA 53.252 53.252 57.821 -4.569 RESID 109 (S): CB 66.139 66.139 64.527 1.612 RESID 109 (S): H 7.040 7.040 7.419 -0.379 RESID 110 (T): N 112.221 112.221 114.317 -2.096 RESID 110 (T): HA 4.592 4.592 4.626 -0.034 RESID 110 (T): C 175.698 175.698 175.152 0.546 RESID 110 (T): CA 59.110 59.110 60.280 -1.170 RESID 110 (T): CB 70.104 70.104 71.800 -1.696 RESID 110 (T): H 8.663 8.663 7.936 0.727 RESID 111 (L): N 121.676 121.676 125.769 -4.093 RESID 111 (L): HA 4.009 4.009 3.845 0.164 RESID 111 (L): C 177.881 177.881 178.091 -0.210 RESID 111 (L): CA 57.938 57.938 58.679 -0.742 RESID 111 (L): CB 40.591 40.591 41.714 -1.123 RESID 111 (L): H 8.697 8.697 8.865 -0.168 RESID 112 (Q): N 114.490 114.490 116.355 -1.865 RESID 112 (Q): HA 3.853 3.853 3.966 -0.113 RESID 112 (Q): C 179.394 179.394 178.209 1.185 RESID 112 (Q): CA 59.565 59.565 59.000 0.565 RESID 112 (Q): CB 27.910 27.910 27.422 0.489 RESID 112 (Q): H 8.089 8.089 8.717 -0.628 RESID 113 (E): N 119.877 119.877 119.941 -0.064 RESID 113 (E): HA 3.323 3.323 4.038 -0.715 RESID 113 (E): C 177.059 177.059 179.120 -2.061 RESID 113 (E): H 7.680 7.680 7.630 0.050 RESID 114 (Q): N 116.439 116.439 119.434 -2.995 RESID 114 (Q): HA 4.207 4.207 3.982 0.225 RESID 114 (Q): C 178.749 178.749 178.548 0.201 RESID 114 (Q): CA 58.974 58.974 59.486 -0.512 RESID 114 (Q): CB 29.528 29.528 28.750 0.778 RESID 114 (Q): H 7.804 7.804 8.549 -0.745 RESID 115 (I): N 117.302 117.302 119.301 -1.999 RESID 115 (I): HA 3.919 3.919 3.749 0.170 RESID 115 (I): C 179.468 179.468 178.328 1.140 RESID 115 (I): CA 62.489 62.489 64.073 -1.584 RESID 115 (I): CB 37.729 37.729 37.063 0.666 RESID 115 (I): H 8.498 8.498 8.581 -0.083 RESID 116 (G): N 119.604 119.604 107.651 11.953 RESID 116 (G): C 175.946 175.946 175.541 0.405 RESID 116 (G): CA 48.430 48.430 46.899 1.531 RESID 116 (G): H 8.169 8.169 8.102 0.067 RESID 117 (W): N 121.361 121.361 123.061 -1.700 RESID 117 (W): HA 4.435 4.435 4.620 -0.185 RESID 117 (W): C 178.848 178.848 178.713 0.135 RESID 117 (W): CA 62.496 62.496 58.122 4.374 RESID 117 (W): CB 27.323 27.323 30.030 -2.707 RESID 117 (W): H 8.273 8.273 7.861 0.412 RESID 118 (M): N 116.439 116.439 119.481 -3.042 RESID 118 (M): HA 4.051 4.051 3.979 0.072 RESID 118 (M): C 177.286 177.286 177.594 -0.308 RESID 118 (M): CA 59.565 59.565 59.067 0.498 RESID 118 (M): CB 29.668 29.668 32.355 -2.687 RESID 118 (M): H 8.514 8.514 8.265 0.249 RESID 119 (T): N 103.866 103.866 111.195 -7.329 RESID 119 (T): HA 4.616 4.616 4.180 0.436 RESID 119 (T): C 173.565 173.565 174.897 -1.332 RESID 119 (T): CA 60.574 60.574 62.741 -2.167 RESID 119 (T): CB 69.946 69.946 69.069 0.877 RESID 119 (T): H 7.817 7.817 7.874 -0.057 RESID 120 (H): N 123.205 123.205 118.961 4.244 RESID 120 (H): HA 4.285 4.285 4.787 -0.502 RESID 120 (H): C 171.878 171.878 173.849 -1.971 RESID 120 (H): CA 56.634 56.634 54.302 2.332 RESID 120 (H): H 7.052 7.052 7.622 -0.570 RESID 121 (N): N 119.955 119.955 120.060 -0.105 RESID 121 (N): HA 5.079 5.079 4.823 0.256 RESID 121 (N): CA 48.859 48.859 50.956 -2.097 RESID 121 (N): CB 39.193 39.193 39.097 0.096 RESID 121 (N): H 7.538 7.538 8.430 -0.892 RESID 122 (P): CB 33.096 33.096 30.745 2.351 RESID 123 (P): HA 4.539 4.539 4.324 0.215 RESID 123 (P): C 176.070 176.070 175.476 0.594 RESID 123 (P): CA 63.668 63.668 63.284 0.384 RESID 123 (P): CB 31.427 31.427 30.942 0.485 RESID 124 (I): N 122.416 122.416 124.657 -2.241 RESID 124 (I): HA 4.185 4.185 4.213 -0.028 RESID 124 (I): CA 59.110 59.110 57.660 1.450 RESID 124 (I): CB 39.193 39.193 37.795 1.397 RESID 124 (I): H 8.276 8.276 7.335 0.941 RESID 125 (P): HA 4.335 4.335 4.389 -0.054 RESID 125 (P): C 176.614 176.614 177.469 -0.855 RESID 125 (P): CA 61.910 61.910 62.224 -0.314 RESID 125 (P): CB 34.358 34.358 31.908 2.450 RESID 126 (V): N 115.115 115.115 120.599 -5.484 RESID 126 (V): HA 3.492 3.492 3.955 -0.463 RESID 126 (V): C 176.393 176.393 177.082 -0.689 RESID 126 (V): CA 64.246 64.246 63.929 0.317 RESID 126 (V): CB 29.668 29.668 31.345 -1.677 RESID 126 (V): H 8.987 8.987 8.289 0.698 RESID 127 (G): N 106.990 106.990 108.586 -1.596 RESID 127 (G): CA 46.516 46.516 46.383 0.133 RESID 127 (G): H 7.916 7.916 8.549 -0.633 RESID 128 (E): N 121.676 121.676 121.419 0.257 RESID 128 (E): HA 4.002 4.002 3.970 0.032 RESID 128 (E): C 179.444 179.444 178.634 0.810 RESID 128 (E): CA 58.817 58.817 59.300 -0.483 RESID 128 (E): CB 29.082 29.082 28.890 0.192 RESID 128 (E): H 7.403 7.403 8.316 -0.913 RESID 129 (I): N 121.010 121.010 115.737 5.273 RESID 129 (I): HA 3.188 3.188 3.149 0.039 RESID 129 (I): C 175.971 175.971 176.768 -0.797 RESID 129 (I): CA 65.846 65.846 64.060 1.786 RESID 129 (I): CB 39.058 39.058 36.680 2.378 RESID 129 (I): H 8.152 8.152 7.043 1.109 RESID 130 (Y): N 116.364 116.364 121.578 -5.214 RESID 130 (Y): HA 3.623 3.623 3.948 -0.325 RESID 130 (Y): C 178.526 178.526 177.319 1.207 RESID 130 (Y): H 7.470 7.470 7.297 0.173 RESID 131 (K): N 116.791 116.791 117.994 -1.203 RESID 131 (K): HA 3.678 3.678 3.824 -0.146 RESID 131 (K): C 177.608 177.608 178.902 -1.294 RESID 131 (K): CA 60.731 60.731 59.743 0.988 RESID 131 (K): CB 31.871 31.871 31.723 0.148 RESID 131 (K): H 7.896 7.896 8.625 -0.729 RESID 132 (R): N 117.302 117.302 120.216 -2.914 RESID 132 (R): HA 4.102 4.102 4.013 0.089 RESID 132 (R): CA 58.388 58.388 59.214 -0.826 RESID 132 (R): CB 28.943 28.943 29.763 -0.820 RESID 132 (R): H 7.443 7.443 7.581 -0.138 RESID 133 (W): N 121.361 121.361 119.643 1.718 RESID 133 (W): HA 4.670 4.670 4.567 0.103 RESID 133 (W): C 178.129 178.129 179.102 -0.973 RESID 133 (W): CA 59.110 59.110 58.440 0.670 RESID 133 (W): CB 27.929 27.929 28.428 -0.499 RESID 133 (W): H 8.062 8.062 7.845 0.217 RESID 134 (I): N 119.252 119.252 119.850 -0.598 RESID 134 (I): HA 3.542 3.542 3.469 0.073 RESID 134 (I): C 178.129 178.129 178.364 -0.235 RESID 134 (I): CA 65.553 65.553 66.008 -0.455 RESID 134 (I): CB 37.875 37.875 37.543 0.332 RESID 134 (I): H 8.416 8.416 8.511 -0.095 RESID 135 (I): N 121.051 121.051 119.400 1.651 RESID 135 (I): HA 3.471 3.471 3.646 -0.175 RESID 135 (I): C 178.625 178.625 177.996 0.629 RESID 135 (I): CA 65.418 65.418 65.305 0.113 RESID 135 (I): CB 38.472 38.472 37.827 0.645 RESID 135 (I): H 8.681 8.681 7.878 0.803 RESID 136 (L): N 121.715 121.715 120.561 1.154 RESID 136 (L): HA 4.254 4.254 3.910 0.344 RESID 136 (L): C 180.560 180.560 178.993 1.567 RESID 136 (L): CA 58.817 58.817 58.834 -0.017 RESID 136 (L): CB 41.244 41.244 41.758 -0.514 RESID 136 (L): H 8.291 8.291 8.155 0.136 RESID 137 (G): N 107.650 107.650 106.268 1.382 RESID 137 (G): C 175.351 175.351 175.845 -0.494 RESID 137 (G): CA 44.916 44.916 47.205 -2.289 RESID 137 (G): H 8.020 8.020 8.150 -0.130 RESID 138 (L): N 121.051 121.051 122.101 -1.050 RESID 138 (L): HA 3.936 3.936 3.836 0.100 RESID 138 (L): C 178.699 178.699 179.097 -0.398 RESID 138 (L): CA 58.974 58.974 58.183 0.791 RESID 138 (L): CB 41.355 41.355 41.504 -0.149 RESID 138 (L): H 9.388 9.388 7.905 1.483 RESID 139 (N): N 115.739 115.739 117.176 -1.437 RESID 139 (N): HA 4.372 4.372 4.402 -0.030 RESID 139 (N): C 177.583 177.583 177.543 0.040 RESID 139 (N): CA 57.645 57.645 56.207 1.438 RESID 139 (N): CB 38.388 38.388 38.248 0.140 RESID 139 (N): H 8.476 8.476 8.354 0.122 RESID 140 (K): N 119.252 119.252 120.669 -1.417 RESID 140 (K): HA 4.096 4.096 4.036 0.060 RESID 140 (K): C 177.558 177.558 178.994 -1.436 RESID 140 (K): CA 59.565 59.565 59.569 -0.004 RESID 140 (K): CB 32.599 32.599 32.673 -0.074 RESID 140 (K): H 7.523 7.523 7.529 -0.006 RESID 141 (I): N 120.307 120.307 120.182 0.125 RESID 141 (I): HA 3.753 3.753 3.586 0.167 RESID 141 (I): C 178.055 178.055 177.743 0.312 RESID 141 (I): CA 65.854 65.854 65.146 0.708 RESID 141 (I): CB 37.887 37.887 37.864 0.023 RESID 141 (I): H 7.690 7.690 8.350 -0.660 RESID 142 (V): N 118.900 118.900 119.098 -0.198 RESID 142 (V): HA 3.964 3.964 2.920 1.044 RESID 142 (V): C 178.179 178.179 176.839 1.340 RESID 142 (V): CA 64.862 64.862 65.880 -1.018 RESID 142 (V): CB 31.579 31.579 31.770 -0.192 RESID 142 (V): H 8.565 8.565 7.963 0.602 RESID 143 (R): N 117.846 117.846 117.474 0.372 RESID 143 (R): HA 4.133 4.133 3.978 0.155 RESID 143 (R): C 178.699 178.699 177.875 0.824 RESID 143 (R): CA 58.393 58.393 58.287 0.106 RESID 143 (R): H 7.442 7.442 7.543 -0.101 RESID 144 (M): N 117.846 117.846 117.144 0.702 RESID 144 (M): HA 4.177 4.177 4.145 0.032 RESID 144 (M): C 176.715 176.715 177.517 -0.802 RESID 144 (M): CA 57.059 57.059 58.396 -1.337 RESID 144 (M): CB 32.599 32.599 33.279 -0.680 RESID 144 (M): H 7.772 7.772 7.367 0.405 RESID 145 (Y): N 116.989 116.989 111.376 5.613 RESID 145 (Y): HA 4.567 4.567 4.739 -0.172 RESID 145 (Y): C 175.673 175.673 175.592 0.081 RESID 145 (Y): CA 57.806 57.806 55.225 2.581 RESID 145 (Y): CB 38.461 38.461 37.566 0.895 RESID 145 (Y): H 7.903 7.903 6.983 0.920 RESID 146 (S): N 117.315 117.315 118.497 -1.182 RESID 146 (S): HA 4.753 4.753 4.548 0.205 RESID 146 (S): CA 55.888 55.888 58.899 -3.011 RESID 146 (S): CB 63.503 63.503 63.883 -0.380 RESID 146 (S): H 7.782 7.782 7.187 0.595 RESID 147 (P): HA 4.112 4.112 4.423 -0.311 RESID 147 (P): C 177.360 177.360 178.392 -1.032 RESID 147 (P): CA 62.489 62.489 64.330 -1.841 RESID 147 (P): CB 31.142 31.142 31.899 -0.757 RESID 148 (T): N 114.330 114.330 112.874 1.456 RESID 148 (T): HA 4.215 4.215 4.084 0.131 RESID 148 (T): C 174.234 174.234 175.655 -1.421 RESID 148 (T): CA 61.910 61.910 65.018 -3.108 RESID 148 (T): CB 68.944 68.944 68.389 0.555 RESID 148 (T): H 8.090 8.090 8.350 -0.260 RESID 149 (S): N 116.989 116.989 114.765 2.224 RESID 149 (S): HA 4.455 4.455 4.458 -0.003 RESID 149 (S): C 178.575 178.575 176.206 2.369 RESID 149 (S): CA 57.499 57.499 61.325 -3.826 RESID 149 (S): CB 64.089 64.089 64.018 0.071 RESID 149 (S): H 8.250 8.250 7.543 0.707 RESID 150 (I): N 122.301 122.301 122.480 -0.179 RESID 150 (I): HA 4.074 4.074 3.822 0.252 RESID 150 (I): C 178.451 178.451 177.619 0.832 RESID 150 (I): CA 60.867 60.867 62.248 -1.381 RESID 150 (I): CB 40.220 40.220 36.667 3.553 RESID 150 (I): H 7.877 7.877 7.519 0.358 RESID 151 (L): N 118.864 118.864 117.425 1.439 RESID 151 (L): HA 3.853 3.853 4.184 -0.331 RESID 151 (L): C 177.608 177.608 177.518 0.090 RESID 151 (L): CA 57.217 57.217 57.737 -0.520 RESID 151 (L): CB 40.788 40.788 41.231 -0.443 RESID 151 (L): H 7.544 7.544 8.039 -0.495 RESID 152 (D): N 115.736 115.736 118.600 -2.864 RESID 152 (D): HA 4.624 4.624 4.551 0.073 RESID 152 (D): C 175.772 175.772 177.036 -1.264 RESID 152 (D): CA 53.252 53.252 55.947 -2.695 RESID 152 (D): CB 40.410 40.410 41.713 -1.303 RESID 152 (D): H 7.610 7.610 7.634 -0.024 RESID 153 (I): N 121.699 121.699 120.998 0.701 RESID 153 (I): HA 4.151 4.151 4.263 -0.112 RESID 153 (I): C 173.713 173.713 174.692 -0.979 RESID 153 (I): CA 59.402 59.402 60.594 -1.192 RESID 153 (I): CB 35.093 35.093 36.314 -1.221 RESID 153 (I): H 7.406 7.406 7.636 -0.230 RESID 154 (R): N 124.877 124.877 124.595 0.282 RESID 154 (R): HA 4.750 4.750 5.041 -0.291 RESID 154 (R): C 175.723 175.723 175.882 -0.159 RESID 154 (R): CA 53.838 53.838 54.155 -0.317 RESID 154 (R): CB 30.272 30.272 32.329 -2.057 RESID 154 (R): H 8.193 8.193 7.750 0.443 RESID 155 (Q): N 126.363 126.363 125.910 0.453 RESID 155 (Q): HA 3.720 3.720 3.572 0.148 RESID 155 (Q): C 177.037 177.037 175.765 1.272 RESID 155 (Q): CA 54.875 54.875 55.545 -0.671 RESID 155 (Q): CB 26.151 26.151 28.318 -2.167 RESID 155 (Q): H 7.647 7.647 8.066 -0.419 RESID 156 (G): N 116.439 116.439 115.383 1.056 RESID 156 (G): CA 44.465 44.465 43.326 1.139 RESID 156 (G): H 9.772 9.772 8.437 1.335 RESID 157 (P): HA 4.372 4.372 4.315 0.057 RESID 157 (P): C 178.551 178.551 177.113 1.438 RESID 157 (P): CA 64.832 64.832 64.684 0.148 RESID 157 (P): CB 30.857 30.857 32.017 -1.159 RESID 158 (K): N 116.364 116.364 117.864 -1.500 RESID 158 (K): HA 4.277 4.277 4.453 -0.176 RESID 158 (K): C 175.499 175.499 176.089 -0.590 RESID 158 (K): CA 54.423 54.423 55.432 -1.009 RESID 158 (K): CB 31.427 31.427 32.951 -1.524 RESID 158 (K): H 8.511 8.511 8.324 0.187 RESID 159 (E): N 125.580 125.580 121.180 4.400 RESID 159 (E): HA 4.537 4.537 4.607 -0.070 RESID 159 (E): CA 54.874 54.874 53.890 0.984 RESID 159 (E): CB 30.993 30.993 30.083 0.910 RESID 159 (E): H 6.922 6.922 7.876 -0.954 RESID 160 (P): HA 4.556 4.556 4.550 0.006 RESID 160 (P): C 177.410 177.410 176.795 0.615 RESID 161 (F): N 128.041 128.041 127.979 0.062 RESID 161 (F): HA 4.381 4.381 4.244 0.137 RESID 161 (F): C 176.740 176.740 177.012 -0.272 RESID 161 (F): CA 61.910 61.910 60.249 1.661 RESID 161 (F): CB 38.608 38.608 39.519 -0.911 RESID 161 (F): H 9.424 9.424 9.049 0.375 RESID 162 (R): N 115.115 115.115 120.188 -5.073 RESID 162 (R): HA 3.711 3.711 4.001 -0.290 RESID 162 (R): C 177.162 177.162 178.285 -1.123 RESID 162 (R): CA 59.695 59.695 59.745 -0.050 RESID 162 (R): CB 29.646 29.646 29.277 0.369 RESID 162 (R): H 8.989 8.989 8.611 0.378 RESID 163 (D): N 118.239 118.239 116.966 1.273 RESID 163 (D): HA 4.302 4.302 4.427 -0.125 RESID 163 (D): C 178.055 178.055 178.299 -0.244 RESID 163 (D): CA 56.474 56.474 57.131 -0.657 RESID 163 (D): CB 39.644 39.644 40.429 -0.785 RESID 163 (D): H 6.863 6.863 8.515 -1.652 RESID 164 (Y): N 124.174 124.174 121.745 2.429 RESID 164 (Y): HA 4.455 4.455 4.120 0.335 RESID 164 (Y): C 177.459 177.459 177.574 -0.115 RESID 164 (Y): CA 57.217 57.217 61.402 -4.185 RESID 164 (Y): CB 37.729 37.729 38.635 -0.906 RESID 164 (Y): H 7.469 7.469 7.895 -0.426 RESID 165 (V): N 119.955 119.955 117.834 2.121 RESID 165 (V): HA 2.690 2.690 3.185 -0.495 RESID 165 (V): C 177.658 177.658 177.435 0.223 RESID 165 (V): CA 66.013 66.013 66.959 -0.946 RESID 165 (V): CB 30.857 30.857 30.611 0.246 RESID 165 (V): H 8.153 8.153 8.318 -0.165 RESID 166 (D): N 117.302 117.302 119.573 -2.271 RESID 166 (D): HA 4.389 4.389 3.928 0.461 RESID 166 (D): C 176.219 176.219 178.207 -1.988 RESID 166 (D): CA 57.220 57.220 57.059 0.161 RESID 166 (D): CB 40.220 40.220 40.835 -0.615 RESID 166 (D): H 7.444 7.444 7.397 0.047 RESID 167 (R): N 119.489 119.489 118.059 1.430 RESID 167 (R): HA 4.114 4.114 3.970 0.144 RESID 167 (R): C 176.293 176.293 178.388 -2.095 RESID 167 (R): CA 59.402 59.402 57.369 2.033 RESID 167 (R): CB 30.114 30.114 29.557 0.557 RESID 167 (R): H 7.845 7.845 7.461 0.384 RESID 168 (F): N 123.864 123.864 122.843 1.021 RESID 168 (F): HA 3.804 3.804 3.870 -0.066 RESID 168 (F): C 177.087 177.087 176.625 0.462 RESID 168 (F): CA 61.453 61.453 61.938 -0.485 RESID 168 (F): CB 36.715 36.715 38.656 -1.941 RESID 168 (F): H 8.912 8.912 7.626 1.286 RESID 169 (Y): N 116.052 116.052 115.557 0.495 RESID 169 (Y): HA 4.033 4.033 4.174 -0.141 RESID 169 (Y): C 175.673 175.673 177.510 -1.837 RESID 169 (Y): CA 61.317 61.317 58.459 2.858 RESID 169 (Y): CB 36.703 36.703 37.069 -0.366 RESID 169 (Y): H 8.517 8.517 7.777 0.740 RESID 170 (K): N 121.676 121.676 120.500 1.176 RESID 170 (K): HA 3.978 3.978 4.012 -0.034 RESID 170 (K): C 176.219 176.219 178.429 -2.210 RESID 170 (K): CA 59.695 59.695 59.716 -0.021 RESID 170 (K): CB 31.871 31.871 31.787 0.084 RESID 170 (K): H 8.295 8.295 7.095 1.200 RESID 171 (T): N 116.791 116.791 116.043 0.748 RESID 171 (T): HA 3.951 3.951 4.023 -0.072 RESID 171 (T): C 179.096 179.096 176.600 2.496 RESID 171 (T): CA 66.432 66.432 65.819 0.614 RESID 171 (T): CB 67.896 67.896 68.470 -0.574 RESID 171 (T): H 7.607 7.607 7.703 -0.096 RESID 172 (L): N 122.768 122.768 122.483 0.285 RESID 172 (L): HA 3.820 3.820 4.074 -0.254 RESID 172 (L): C 176.913 176.913 177.619 -0.706 RESID 172 (L): CA 57.352 57.352 57.815 -0.463 RESID 172 (L): CB 41.537 41.537 41.915 -0.378 RESID 172 (L): H 7.874 7.874 7.413 0.461 RESID 173 (R): N 116.663 116.663 119.508 -2.845 RESID 173 (R): HA 4.135 4.135 4.151 -0.016 RESID 173 (R): C 178.055 178.055 178.025 0.030 RESID 173 (R): CA 57.645 57.645 58.108 -0.463 RESID 173 (R): CB 29.235 29.235 30.186 -0.951 RESID 173 (R): H 7.899 7.899 8.245 -0.346 RESID 174 (A): N 121.051 121.051 121.509 -0.458 RESID 174 (A): HA 4.210 4.210 4.134 0.076 RESID 174 (A): C 175.648 175.648 178.867 -3.219 RESID 174 (A): CA 52.959 52.959 54.500 -1.541 RESID 174 (A): CB 17.520 17.520 18.209 -0.688 RESID 174 (A): H 7.520 7.520 7.848 -0.328 RESID 175 (E): N 117.846 117.846 117.102 0.744 RESID 175 (E): HA 4.239 4.239 4.251 -0.012 RESID 175 (E): C 176.765 176.765 177.169 -0.404 RESID 175 (E): CA 55.888 55.888 57.671 -1.783 RESID 175 (E): CB 29.082 29.082 30.379 -1.297 RESID 175 (E): H 7.782 7.782 8.223 -0.441 RESID 176 (Q): N 118.239 118.239 118.466 -0.227 RESID 176 (Q): HA 4.163 4.163 4.465 -0.302 RESID 176 (Q): C 178.551 178.551 174.058 4.493 RESID 176 (Q): CA 55.595 55.595 55.535 0.060 RESID 176 (Q): CB 27.982 27.982 30.862 -2.880 RESID 176 (Q): H 8.089 8.089 7.855 0.234 RESID 177 (A): N 122.768 122.768 127.164 -4.396 RESID 177 (A): HA 4.285 4.285 4.537 -0.252 RESID 177 (A): C 176.616 176.616 176.235 0.381 RESID 177 (A): CA 53.720 53.720 52.472 1.248 RESID 177 (A): CB 17.944 17.944 20.099 -2.155 RESID 177 (A): H 7.859 7.859 8.367 -0.508 RESID 178 (S): N 114.490 114.490 117.052 -2.562 RESID 178 (S): HA 4.356 4.356 4.581 -0.225 RESID 178 (S): C 174.706 174.706 174.050 0.656 RESID 178 (S): CA 57.645 57.645 58.272 -0.627 RESID 178 (S): CB 63.796 63.796 64.117 -0.321 RESID 178 (S): H 8.086 8.086 8.553 -0.467 RESID 179 (Q): N 120.739 120.739 119.905 0.834 RESID 179 (Q): HA 4.135 4.135 4.595 -0.460 RESID 179 (Q): C 177.286 177.286 175.569 1.717 RESID 179 (Q): CA 56.474 56.474 54.815 1.659 RESID 179 (Q): CB 28.064 28.064 30.903 -2.839 RESID 179 (Q): H 8.469 8.469 7.668 0.801 RESID 180 (E): N 118.864 118.864 120.306 -1.442 RESID 180 (E): HA 4.199 4.199 4.305 -0.106 RESID 180 (E): C 177.583 177.583 177.310 0.273 RESID 180 (E): CA 57.059 57.059 57.395 -0.336 RESID 180 (E): CB 28.650 28.650 29.279 -0.628 RESID 180 (E): H 8.387 8.387 8.874 -0.487 RESID 181 (V): N 120.114 120.114 113.705 6.409 RESID 181 (V): HA 3.917 3.917 3.981 -0.064 RESID 181 (V): C 178.228 178.228 175.563 2.665 RESID 181 (V): CA 62.917 62.917 63.205 -0.288 RESID 181 (V): CB 31.647 31.647 31.103 0.544 RESID 181 (V): H 7.685 7.685 7.767 -0.082 RESID 182 (K): N 118.552 118.552 114.826 3.726 RESID 182 (K): HA 4.129 4.129 4.413 -0.284 RESID 182 (K): C 177.930 177.930 177.608 0.322 RESID 182 (K): CA 56.766 56.766 56.409 0.357 RESID 182 (K): CB 31.579 31.579 32.776 -1.197 RESID 182 (K): H 8.447 8.447 7.274 1.173 RESID 183 (N): N 118.864 118.864 118.148 0.716 RESID 183 (N): HA 4.670 4.670 4.550 0.120 RESID 183 (N): C 178.327 178.327 175.960 2.367 RESID 183 (N): CA 53.545 53.545 55.535 -1.990 RESID 183 (N): CB 37.729 37.729 38.653 -0.924 RESID 183 (N): H 8.464 8.464 8.069 0.395 RESID 184 (A): N 122.301 122.301 119.515 2.786 RESID 184 (A): HA 4.187 4.187 4.511 -0.324 RESID 184 (A): C 175.896 175.896 178.454 -2.558 RESID 184 (A): CA 52.666 52.666 52.596 0.070 RESID 184 (A): CB 17.520 17.520 19.887 -2.367 RESID 184 (A): H 8.087 8.087 7.604 0.483 RESID 185 (A): N 121.989 121.989 122.638 -0.649 RESID 185 (A): HA 4.295 4.295 4.047 0.248 RESID 185 (A): C 176.070 176.070 178.986 -2.916 RESID 185 (A): CA 52.959 52.959 54.791 -1.832 RESID 185 (A): CB 17.227 17.227 18.288 -1.061 RESID 185 (A): H 8.254 8.254 7.975 0.279 RESID 186 (T): N 114.177 114.177 114.060 0.117 RESID 186 (T): HA 3.932 3.932 4.043 -0.111 RESID 186 (T): C 180.064 180.064 175.859 4.205 RESID 186 (T): CA 64.246 64.246 67.127 -2.881 RESID 186 (T): CB 68.482 68.482 68.665 -0.183 RESID 186 (T): H 8.093 8.093 8.369 -0.276 RESID 187 (E): N 118.864 118.864 120.335 -1.471 RESID 187 (E): HA 4.037 4.037 4.011 0.026 RESID 187 (E): C 177.831 177.831 178.548 -0.717 RESID 187 (E): CA 58.524 58.524 59.685 -1.161 RESID 187 (E): CB 28.064 28.064 28.994 -0.930 RESID 187 (E): H 8.398 8.398 7.825 0.573 RESID 188 (T): N 111.677 111.677 116.691 -5.014 RESID 188 (T): HA 3.956 3.956 4.199 -0.243 RESID 188 (T): C 176.268 176.268 176.554 -0.286 RESID 188 (T): CA 64.381 64.381 65.897 -1.516 RESID 188 (T): CB 68.482 68.482 68.507 -0.025 RESID 188 (T): H 7.636 7.636 7.809 -0.173 RESID 189 (L): N 122.301 122.301 122.939 -0.638 RESID 189 (L): HA 4.105 4.105 4.268 -0.163 RESID 189 (L): C 177.261 177.261 178.372 -1.111 RESID 189 (L): CA 56.766 56.766 58.531 -1.765 RESID 189 (L): CB 41.829 41.829 42.048 -0.220 RESID 189 (L): H 7.878 7.878 7.446 0.432 RESID 190 (L): N 119.489 119.489 120.000 -0.511 RESID 190 (L): HA 3.521 3.521 2.867 0.654 RESID 190 (L): C 177.583 177.583 178.591 -1.008 RESID 190 (L): CA 57.220 57.220 57.743 -0.523 RESID 190 (L): CB 41.392 41.392 41.380 0.012 RESID 190 (L): H 7.512 7.512 8.277 -0.765 RESID 191 (V): N 116.364 116.364 117.479 -1.115 RESID 191 (V): HA 3.604 3.604 3.709 -0.105 RESID 191 (V): C 177.286 177.286 177.736 -0.450 RESID 191 (V): CA 66.013 66.013 65.810 0.203 RESID 191 (V): CB 31.286 31.286 31.289 -0.003 RESID 191 (V): H 7.480 7.480 7.636 -0.156 RESID 192 (Q): N 116.403 116.403 117.617 -1.214 RESID 192 (Q): HA 3.831 3.831 4.176 -0.345 RESID 192 (Q): C 177.534 177.534 177.643 -0.109 RESID 192 (Q): CA 58.974 58.974 58.291 0.683 RESID 192 (Q): CB 30.857 30.857 29.034 1.823 RESID 192 (Q): H 7.765 7.765 7.857 -0.092 RESID 193 (N): N 115.115 115.115 117.035 -1.920 RESID 193 (N): HA 4.827 4.827 4.754 0.073 RESID 193 (N): C 181.379 181.379 175.676 5.703 RESID 193 (N): CA 52.080 52.080 54.032 -1.952 RESID 193 (N): CB 37.729 37.729 39.663 -1.934 RESID 193 (N): H 7.768 7.768 8.280 -0.512 RESID 194 (A): N 124.176 124.176 123.017 1.159 RESID 194 (A): HA 4.270 4.270 4.207 0.063 RESID 194 (A): C 175.648 175.648 176.525 -0.877 RESID 194 (A): CA 51.202 51.202 52.505 -1.303 RESID 194 (A): CB 18.556 18.556 19.290 -0.734 RESID 194 (A): H 7.217 7.217 7.401 -0.184 RESID 195 (N): N 119.177 119.177 117.357 1.820 RESID 195 (N): HA 4.534 4.534 4.482 0.052 RESID 195 (N): CA 50.909 50.909 52.695 -1.786 RESID 195 (N): CB 34.800 34.800 37.926 -3.126 RESID 195 (N): H 8.992 8.992 8.152 0.840 RESID 196 (P): HA 4.269 4.269 4.256 0.013 RESID 196 (P): C 178.824 178.824 178.037 0.787 RESID 196 (P): CA 65.553 65.553 65.895 -0.342 RESID 196 (P): CB 31.579 31.579 31.830 -0.251 RESID 197 (D): N 114.802 114.802 118.975 -4.173 RESID 197 (D): HA 4.292 4.292 4.304 -0.012 RESID 197 (D): C 179.022 179.022 178.215 0.807 RESID 197 (D): CA 56.307 56.307 57.825 -1.518 RESID 197 (D): CB 40.806 40.806 39.647 1.159 RESID 197 (D): H 7.623 7.623 8.935 -1.312 RESID 198 (C): N 115.739 115.739 118.863 -3.124 RESID 198 (C): HA 4.243 4.243 3.955 0.288 RESID 198 (C): C 176.343 176.343 176.271 0.072 RESID 198 (C): CA 62.917 62.917 61.397 1.520 RESID 198 (C): CB 27.323 27.323 27.020 0.303 RESID 198 (C): H 8.469 8.469 8.316 0.153 RESID 199 (K): N 121.051 121.051 119.877 1.174 RESID 199 (K): HA 4.202 4.202 3.893 0.309 RESID 199 (K): C 176.616 176.616 178.957 -2.341 RESID 199 (K): CA 59.560 59.560 60.404 -0.844 RESID 199 (K): CB 31.579 31.579 31.909 -0.330 RESID 199 (K): H 9.401 9.401 7.495 1.906 RESID 200 (T): N 112.302 112.302 115.504 -3.202 RESID 200 (T): HA 3.728 3.728 4.011 -0.283 RESID 200 (T): C 176.318 176.318 176.878 -0.560 RESID 200 (T): CA 66.139 66.139 66.757 -0.618 RESID 200 (T): CB 68.189 68.189 68.684 -0.495 RESID 200 (T): H 7.512 7.512 7.971 -0.459 RESID 201 (I): N 121.676 121.676 120.735 0.941 RESID 201 (I): HA 3.587 3.587 3.784 -0.197 RESID 201 (I): C 177.261 177.261 177.355 -0.094 RESID 201 (I): CA 64.246 64.246 64.171 0.075 RESID 201 (I): CB 37.143 37.143 37.616 -0.473 RESID 201 (I): H 6.704 6.704 7.166 -0.462 RESID 202 (L): N 118.239 118.239 121.367 -3.128 RESID 202 (L): HA 3.682 3.682 4.018 -0.336 RESID 202 (L): C 178.228 178.228 178.633 -0.405 RESID 202 (L): CA 56.766 56.766 57.975 -1.209 RESID 202 (L): CB 41.829 41.829 41.068 0.761 RESID 202 (L): H 8.421 8.421 8.394 0.027 RESID 203 (K): N 118.425 118.425 118.745 -0.320 RESID 203 (K): HA 3.936 3.936 4.049 -0.113 RESID 203 (K): C 178.253 178.253 178.789 -0.536 RESID 203 (K): CA 58.231 58.231 58.996 -0.765 RESID 203 (K): CB 30.993 30.993 31.820 -0.827 RESID 203 (K): H 8.403 8.403 8.462 -0.059 RESID 204 (A): N 119.177 119.177 121.322 -2.145 RESID 204 (A): HA 4.181 4.181 4.280 -0.099 RESID 204 (A): C 178.699 178.699 178.756 -0.057 RESID 204 (A): CA 53.116 53.116 53.753 -0.637 RESID 204 (A): CB 17.227 17.227 18.595 -1.368 RESID 204 (A): H 7.061 7.061 7.409 -0.348 RESID 205 (L): N 117.302 117.302 118.906 -1.604 RESID 205 (L): HA 4.094 4.094 4.243 -0.149 RESID 205 (L): C 178.303 178.303 177.104 1.199 RESID 205 (L): CA 56.045 56.045 55.300 0.745 RESID 205 (L): CB 41.392 41.392 42.913 -1.521 RESID 205 (L): H 7.329 7.329 7.576 -0.247 RESID 206 (G): N 103.866 103.866 106.875 -3.009 RESID 206 (G): CA 43.880 43.880 44.085 -0.205 RESID 206 (G): H 7.355 7.355 7.578 -0.223 RESID 207 (P): HA 4.451 4.451 4.422 0.029 RESID 207 (P): C 178.055 178.055 177.645 0.410 RESID 207 (P): CA 62.917 62.917 62.871 0.046 RESID 207 (P): CB 30.700 30.700 32.073 -1.373 RESID 208 (G): N 109.178 109.178 106.800 2.378 RESID 208 (G): CA 44.758 44.758 45.387 -0.629 RESID 208 (G): H 8.684 8.684 8.686 -0.002 RESID 209 (A): N 122.926 122.926 121.123 1.803 RESID 209 (A): HA 4.337 4.337 4.282 0.055 RESID 209 (A): C 177.608 177.608 177.208 0.400 RESID 209 (A): CA 52.531 52.531 52.699 -0.168 RESID 209 (A): CB 17.970 17.970 19.500 -1.530 RESID 209 (A): H 7.053 7.053 7.670 -0.617 RESID 210 (T): N 112.615 112.615 118.121 -5.506 RESID 210 (T): HA 4.356 4.356 4.489 -0.133 RESID 210 (T): C 174.904 174.904 175.456 -0.552 RESID 210 (T): CA 59.560 59.560 60.989 -1.429 RESID 210 (T): CB 70.703 70.703 70.525 0.178 RESID 210 (T): H 8.467 8.467 8.194 0.273 RESID 211 (L): N 121.989 121.989 126.570 -4.581 RESID 211 (L): HA 4.262 4.262 4.024 0.238 RESID 211 (L): C 179.002 179.002 179.078 -0.076 RESID 211 (L): CA 57.352 57.352 58.636 -1.284 RESID 211 (L): CB 40.072 40.072 40.967 -0.895 RESID 211 (L): H 8.837 8.837 8.942 -0.105 RESID 212 (E): N 117.011 117.011 117.618 -0.607 RESID 212 (E): HA 3.943 3.943 3.992 -0.049 RESID 212 (E): C 181.230 181.230 179.012 2.218 RESID 212 (E): CA 59.695 59.695 59.714 -0.019 RESID 212 (E): CB 28.357 28.357 29.137 -0.780 RESID 212 (E): H 8.505 8.505 8.780 -0.275 RESID 213 (E): N 120.427 120.427 120.736 -0.309 RESID 213 (E): HA 3.874 3.874 4.126 -0.252 RESID 213 (E): C 180.014 180.014 178.947 1.067 RESID 213 (E): CA 58.524 58.524 59.159 -0.635 RESID 213 (E): CB 29.384 29.384 29.335 0.049 RESID 213 (E): H 7.690 7.690 7.519 0.171 RESID 214 (M): N 118.552 118.552 118.932 -0.380 RESID 214 (M): HA 4.019 4.019 3.976 0.043 RESID 214 (M): C 177.335 177.335 178.500 -1.165 RESID 214 (M): CA 59.695 59.695 59.998 -0.303 RESID 214 (M): CB 32.164 32.164 32.705 -0.541 RESID 214 (M): H 8.446 8.446 8.609 -0.163 RESID 215 (M): N 116.364 116.364 119.344 -2.980 RESID 215 (M): HA 4.119 4.119 4.227 -0.108 RESID 215 (M): C 174.284 174.284 178.442 -4.158 RESID 215 (M): CA 58.524 58.524 59.023 -0.499 RESID 215 (M): CB 31.871 31.871 32.033 -0.162 RESID 215 (M): H 8.514 8.514 8.305 0.209 RESID 216 (T): N 116.052 116.052 115.994 0.058 RESID 216 (T): HA 3.788 3.788 4.243 -0.455 RESID 216 (T): C 176.616 176.616 176.572 0.044 RESID 216 (T): CA 65.553 65.553 66.272 -0.719 RESID 216 (T): CB 67.896 67.896 68.719 -0.823 RESID 216 (T): H 8.255 8.255 7.805 0.450 RESID 217 (A): N 122.301 122.301 124.061 -1.760 RESID 217 (A): HA 4.229 4.229 4.126 0.103 RESID 217 (A): C 180.064 180.064 179.261 0.803 RESID 217 (A): CA 54.289 54.289 55.210 -0.921 RESID 217 (A): CB 18.106 18.106 18.155 -0.049 RESID 217 (A): H 7.874 7.874 8.095 -0.221 RESID 218 (C): N 110.115 110.115 117.780 -7.665 RESID 218 (C): HA 4.302 4.302 4.115 0.187 RESID 218 (C): C 175.400 175.400 177.179 -1.779 RESID 218 (C): CA 59.565 59.565 62.117 -2.552 RESID 218 (C): CB 27.949 27.949 26.730 1.219 RESID 218 (C): H 7.271 7.271 8.099 -0.828 RESID 219 (Q): N 121.364 121.364 118.993 2.371 RESID 219 (Q): HA 4.186 4.186 4.264 -0.078 RESID 219 (Q): C 176.442 176.442 177.365 -0.923 RESID 219 (Q): CA 57.803 57.803 58.127 -0.324 RESID 219 (Q): CB 27.920 27.920 28.815 -0.895 RESID 219 (Q): H 7.425 7.425 8.036 -0.611 RESID 220 (G): N 109.490 109.490 107.553 1.937 RESID 220 (G): C 177.355 177.355 174.304 3.051 RESID 220 (G): CA 44.465 44.465 44.806 -0.341 RESID 220 (G): H 8.597 8.597 7.882 0.715 RESID 221 (V): N 120.114 120.114 121.494 -1.380 RESID 221 (V): HA 3.888 3.888 3.759 0.129 RESID 221 (V): C 176.938 176.938 177.262 -0.324 RESID 221 (V): CA 62.624 62.624 64.085 -1.460 RESID 221 (V): CB 30.407 30.407 32.495 -2.088 RESID 221 (V): H 7.284 7.284 7.390 -0.106 RESID 222 (G): N 115.427 115.427 115.149 0.278 RESID 222 (G): C 174.036 174.036 173.605 0.431 RESID 222 (G): CA 44.173 44.173 45.370 -1.198 RESID 222 (G): H 8.665 8.665 8.724 -0.059 RESID 223 (G): N 107.928 107.928 108.577 -0.649 RESID 223 (G): CA 43.158 43.158 44.110 -0.952 RESID 223 (G): H 7.913 7.913 7.641 0.272 RESID 224 (P): HA 4.418 4.418 4.441 -0.023 RESID 224 (P): C 177.806 177.806 177.561 0.245 RESID 224 (P): CA 62.624 62.624 62.918 -0.294 RESID 224 (P): CB 30.441 30.441 31.955 -1.514 RESID 225 (G): N 108.553 108.553 108.743 -0.190 RESID 225 (G): C 173.962 173.962 174.029 -0.067 RESID 225 (G): CA 44.758 44.758 45.308 -0.550 RESID 225 (G): H 8.449 8.449 8.168 0.281 RESID 226 (H): N 118.239 118.239 118.594 -0.355 RESID 226 (H): HA 4.584 4.584 4.538 0.046 RESID 226 (H): C 174.433 174.433 175.058 -0.625 RESID 226 (H): CA 55.302 55.302 55.543 -0.241 RESID 226 (H): CB 29.100 29.100 30.869 -1.769 RESID 226 (H): H 8.156 8.156 8.102 0.054 RESID 227 (K): N 121.676 121.676 124.359 -2.683 RESID 227 (K): HA 4.290 4.290 4.147 0.143 RESID 227 (K): C 175.896 175.896 175.610 0.286 RESID 227 (K): CA 55.595 55.595 56.614 -1.019 RESID 227 (K): CB 30.407 30.407 33.118 -2.711 RESID 227 (K): H 8.313 8.313 8.097 0.216 RESID 228 (A): N 124.801 124.801 122.821 1.980 RESID 228 (A): HA 4.229 4.229 4.417 -0.188 RESID 228 (A): C 177.509 177.509 177.777 -0.268 RESID 228 (A): CA 51.202 51.202 52.654 -1.452 RESID 228 (A): CB 17.813 17.813 19.656 -1.843 RESID 228 (A): H 8.283 8.283 8.003 0.280 RESID 229 (R): N 120.427 120.427 121.564 -1.137 RESID 229 (R): HA 4.326 4.326 4.071 0.255 RESID 229 (R): C 176.045 176.045 176.353 -0.308 RESID 229 (R): CA 55.302 55.302 56.643 -1.341 RESID 229 (R): CB 28.064 28.064 30.820 -2.756 RESID 229 (R): H 8.328 8.328 8.375 -0.047 RESID 230 (V): N 121.051 121.051 121.605 -0.554 RESID 230 (V): HA 4.067 4.067 3.959 0.108 RESID 230 (V): C 173.143 173.143 176.355 -3.212 RESID 230 (V): CA 61.745 61.745 63.629 -1.884 RESID 230 (V): CB 31.579 31.579 31.059 0.520 RESID 230 (V): H 8.043 8.043 8.331 -0.288 N HA C CA CB H RESID 2 (I): -0.760 0.054 -0.596 1.161 -0.791 0.663 RESID 3 (V): -1.851 -0.691 -0.975 2.383 -1.541 0.206 RESID 4 (Q): 3.431 -0.531 1.254 0.921 -0.178 -0.091 RESID 5 (N): 4.407 0.056 -3.092 0.908 -0.823 0.304 RESID 6 (L): -0.360 -0.050 0.517 -1.317 0.373 -0.210 RESID 7 (Q): -0.599 0.048 -0.526 -1.017 0.867 -0.759 RESID 8 (G): 0.701 ----- 1.139 0.307 ----- 0.388 RESID 9 (Q): -0.121 -0.130 0.429 0.389 -0.254 -0.073 RESID 10 (M): -5.465 0.194 -1.673 -1.260 -0.531 -0.449 RESID 11 (V): -0.245 -0.618 -0.035 3.396 -1.865 -0.103 RESID 12 (H): -3.167 0.030 0.157 -1.277 -1.357 -0.003 RESID 13 (Q): 5.436 -0.025 -0.920 -0.225 -1.414 -0.197 RESID 14 (A): 0.107 0.048 0.410 0.655 -1.790 -0.058 RESID 15 (I): 2.571 0.006 -1.090 -1.925 -0.546 -0.439 RESID 16 (S): 1.028 -0.231 ----- 0.311 -0.231 0.090 RESID 17 (P): ----- -0.369 -0.086 -0.198 -0.602 ----- RESID 18 (R): -1.407 -0.040 1.155 -1.355 -0.359 -0.783 RESID 19 (T): 3.317 -0.239 -0.203 -2.577 0.608 -0.023 RESID 20 (L): -0.984 -0.221 -0.339 0.257 -1.016 0.418 RESID 21 (N): -2.080 -0.127 -1.899 -1.545 1.895 -0.024 RESID 22 (A): -1.017 0.066 0.345 0.337 -0.431 -0.470 RESID 23 (W): -0.535 0.260 -2.381 -1.876 0.957 -0.270 RESID 24 (V): -1.166 0.048 0.095 0.061 1.160 0.388 RESID 25 (K): -4.707 -0.008 -0.430 -0.401 -1.864 -0.018 RESID 26 (V): -1.312 0.094 -0.439 -1.822 -0.869 -0.258 RESID 27 (V): -0.058 -0.614 1.626 -0.349 -0.787 -0.660 RESID 28 (E): 2.205 0.085 0.769 0.699 0.043 0.503 RESID 29 (E): -3.731 0.017 0.967 -0.666 1.968 0.212 RESID 30 (K): -1.523 -0.331 1.420 1.861 -0.842 0.631 RESID 31 (A): 0.869 0.204 -1.660 -3.635 0.319 0.113 RESID 32 (F): -5.010 -0.192 -0.420 0.734 -2.052 -0.801 RESID 33 (S): -4.722 0.203 ----- -3.131 -0.689 -0.542 RESID 34 (P): ----- -0.245 0.979 1.109 -0.480 ----- RESID 35 (E): -0.777 -0.261 1.225 1.799 0.549 -0.522 RESID 36 (V): -4.289 0.050 1.138 -0.233 -0.658 0.607 RESID 37 (I): -2.395 0.080 ----- -0.131 6.705 -0.179 RESID 38 (P): ----- 0.137 1.032 -1.284 -1.253 ----- RESID 39 (M): -3.003 0.196 -2.817 -0.214 -0.558 -0.675 RESID 40 (F): 2.079 0.397 1.589 1.064 4.324 -0.014 RESID 41 (S): -1.819 -0.115 -0.166 -0.146 -1.549 0.577 RESID 42 (A): -0.984 -0.155 0.508 1.082 -1.165 -0.145 RESID 43 (L): -1.463 0.036 -0.804 0.517 -0.352 0.035 RESID 44 (S): -3.742 -0.414 0.718 2.141 0.429 -0.308 RESID 45 (E): 4.239 -0.039 1.296 0.207 -0.753 -0.101 RESID 46 (G): 3.317 ----- 0.203 0.709 ----- 0.373 RESID 47 (A): -5.898 0.487 1.976 -0.457 1.076 -0.494 RESID 48 (T): -4.706 -0.367 ----- 1.384 -3.801 0.728 RESID 49 (P): ----- ----- -1.970 ----- ----- ----- RESID 50 (Q): -1.051 0.133 0.970 -0.556 0.808 -0.228 RESID 51 (D): -0.735 -0.060 -0.462 1.108 2.275 -0.329 RESID 52 (L): 1.003 0.304 -0.361 -0.662 0.263 0.684 RESID 53 (N): 1.149 0.117 0.373 0.613 -1.444 0.704 RESID 54 (T): 1.759 0.047 1.564 -0.296 -0.485 0.409 RESID 55 (M): 1.514 -0.456 ----- 0.116 -0.105 0.298 RESID 56 (L): 3.389 0.216 -0.826 1.237 -0.275 1.057 RESID 57 (N): -3.529 -0.017 -0.293 -1.056 -1.179 0.295 RESID 58 (T): -2.749 -0.247 -0.046 2.306 0.542 -0.829 RESID 59 (V): -0.298 -0.212 -1.182 -0.449 -0.779 -0.235 RESID 60 (G): 5.149 ----- ----- 0.091 ----- 0.032 RESID 61 (G): -0.079 ----- 1.011 0.695 ----- 0.860 RESID 62 (H): -1.405 -0.222 -0.083 1.705 -0.228 -0.127 RESID 63 (Q): -4.836 0.247 1.448 0.034 0.461 -0.023 RESID 64 (A): -0.648 0.040 1.273 0.412 0.121 0.531 RESID 65 (A): 0.132 -0.053 -0.414 -0.469 -0.058 0.305 RESID 66 (M): -0.784 0.161 -0.578 -2.429 -1.317 -0.187 RESID 67 (Q): 1.081 0.019 0.611 -0.272 -1.131 0.111 RESID 68 (M): 1.651 0.081 ----- -0.238 -0.940 -0.215 RESID 69 (L): 1.044 -0.204 0.396 0.102 -0.037 -0.048 RESID 70 (K): -0.520 0.110 -0.483 -0.618 -0.154 0.270 RESID 71 (E): -0.158 -0.021 0.412 -0.611 -1.161 0.096 RESID 72 (T): 1.132 -0.322 -0.049 -0.185 0.547 -0.254 RESID 73 (I): 0.297 -0.143 -0.550 -3.039 0.025 0.049 RESID 74 (N): -2.943 -0.354 0.903 -0.405 -0.998 0.181 RESID 75 (E): 2.544 0.102 0.039 -0.322 -0.616 -0.414 RESID 76 (E): 0.846 0.603 0.199 -1.050 1.767 0.476 RESID 77 (A): 1.071 -0.336 -0.660 -1.245 -1.716 0.345 RESID 78 (A): -2.619 0.250 0.780 -1.422 0.079 -0.588 RESID 79 (E): 3.912 0.068 -2.367 -0.442 -0.315 -0.262 RESID 80 (W): 0.373 -0.197 1.493 1.095 ----- 0.208 RESID 81 (D): -0.779 -0.104 0.663 -0.594 -0.434 -0.287 RESID 82 (R): 0.497 -0.059 0.495 0.737 0.218 0.130 RESID 83 (L): -1.599 -0.407 -0.818 -0.771 -0.918 -0.207 RESID 84 (H): -0.919 0.001 ----- -0.036 -2.586 -0.217 RESID 85 (P): ----- 0.328 2.153 0.137 0.945 ----- RESID 86 (V): -1.535 -0.088 1.375 1.230 -0.752 0.833 RESID 87 (H): -1.151 -0.205 0.483 -0.708 -4.298 0.711 RESID 88 (A): -0.453 -0.500 0.203 -0.815 -1.853 -0.031 RESID 89 (G): 0.094 ----- ----- -0.649 ----- -0.296 RESID 90 (P): ----- -0.056 0.516 0.631 -0.819 ----- RESID 91 (I): 2.629 -0.130 0.811 -0.809 -1.011 0.029 RESID 92 (A): -2.133 -0.460 ----- 1.507 -2.515 -0.409 RESID 93 (P): ----- -0.052 0.848 -0.556 -0.463 ----- RESID 94 (G): -2.604 ----- 0.177 0.271 ----- -0.163 RESID 95 (Q): -1.153 -0.081 0.157 -0.466 -2.498 -0.064 RESID 96 (M): -1.597 0.125 -0.503 -2.723 1.062 -0.197 RESID 97 (R): 2.660 -0.128 0.429 -0.160 -2.454 0.298 RESID 98 (E): 3.859 -0.580 ----- 0.746 -2.533 -0.018 RESID 99 (P): ----- -0.187 0.704 -0.408 1.240 ----- RESID 100 (R): 3.587 0.013 ----- -1.540 -4.354 1.501 RESID 101 (G): 8.629 ----- 0.084 1.045 ----- -1.363 RESID 102 (S): -0.765 0.023 1.056 -0.306 -0.514 0.781 RESID 103 (D): 1.367 -0.231 0.832 0.255 -5.576 -0.728 RESID 104 (I): 2.777 -0.673 -3.544 -1.209 1.696 -0.841 RESID 105 (A): -5.425 -0.640 -0.298 -2.249 -2.484 -0.455 RESID 106 (G): -4.960 ----- -2.067 ----- ----- -0.807 RESID 107 (T): -1.860 0.608 1.088 -1.384 0.333 0.296 RESID 108 (T): -4.375 0.064 -0.482 -0.582 -1.044 -0.909 RESID 109 (S): -5.515 0.763 -0.552 -4.569 1.612 -0.379 RESID 110 (T): -2.096 -0.034 0.546 -1.170 -1.696 0.727 RESID 111 (L): -4.093 0.164 -0.210 -0.742 -1.123 -0.168 RESID 112 (Q): -1.865 -0.113 1.185 0.565 0.489 -0.628 RESID 113 (E): -0.064 -0.715 -2.061 ----- ----- 0.050 RESID 114 (Q): -2.995 0.225 0.201 -0.512 0.778 -0.745 RESID 115 (I): -1.999 0.170 1.140 -1.584 0.666 -0.083 RESID 116 (G): 11.953 ----- 0.405 1.531 ----- 0.067 RESID 117 (W): -1.700 -0.185 0.135 4.374 -2.707 0.412 RESID 118 (M): -3.042 0.072 -0.308 0.498 -2.687 0.249 RESID 119 (T): -7.329 0.436 -1.332 -2.167 0.877 -0.057 RESID 120 (H): 4.244 -0.502 -1.971 2.332 ----- -0.570 RESID 121 (N): -0.105 0.256 ----- -2.097 0.096 -0.892 RESID 122 (P): ----- ----- ----- ----- 2.351 ----- RESID 123 (P): ----- 0.215 0.594 0.384 0.485 ----- RESID 124 (I): -2.241 -0.028 ----- 1.450 1.397 0.941 RESID 125 (P): ----- -0.054 -0.855 -0.314 2.450 ----- RESID 126 (V): -5.484 -0.463 -0.689 0.317 -1.677 0.698 RESID 127 (G): -1.596 ----- ----- 0.133 ----- -0.633 RESID 128 (E): 0.257 0.032 0.810 -0.483 0.192 -0.913 RESID 129 (I): 5.273 0.039 -0.797 1.786 2.378 1.109 RESID 130 (Y): -5.214 -0.325 1.207 ----- ----- 0.173 RESID 131 (K): -1.203 -0.146 -1.294 0.988 0.148 -0.729 RESID 132 (R): -2.914 0.089 ----- -0.826 -0.820 -0.138 RESID 133 (W): 1.718 0.103 -0.973 0.670 -0.499 0.217 RESID 134 (I): -0.598 0.073 -0.235 -0.455 0.332 -0.095 RESID 135 (I): 1.651 -0.175 0.629 0.113 0.645 0.803 RESID 136 (L): 1.154 0.344 1.567 -0.017 -0.514 0.136 RESID 137 (G): 1.382 ----- -0.494 -2.289 ----- -0.130 RESID 138 (L): -1.050 0.100 -0.398 0.791 -0.149 1.483 RESID 139 (N): -1.437 -0.030 0.040 1.438 0.140 0.122 RESID 140 (K): -1.417 0.060 -1.436 -0.004 -0.074 -0.006 RESID 141 (I): 0.125 0.167 0.312 0.708 0.023 -0.660 RESID 142 (V): -0.198 1.044 1.340 -1.018 -0.192 0.602 RESID 143 (R): 0.372 0.155 0.824 0.106 ----- -0.101 RESID 144 (M): 0.702 0.032 -0.802 -1.337 -0.680 0.405 RESID 145 (Y): 5.613 -0.172 0.081 2.581 0.895 0.920 RESID 146 (S): -1.182 0.205 ----- -3.011 -0.380 0.595 RESID 147 (P): ----- -0.311 -1.032 -1.841 -0.757 ----- RESID 148 (T): 1.456 0.131 -1.421 -3.108 0.555 -0.260 RESID 149 (S): 2.224 -0.003 2.369 -3.826 0.071 0.707 RESID 150 (I): -0.179 0.252 0.832 -1.381 3.553 0.358 RESID 151 (L): 1.439 -0.331 0.090 -0.520 -0.443 -0.495 RESID 152 (D): -2.864 0.073 -1.264 -2.695 -1.303 -0.024 RESID 153 (I): 0.701 -0.112 -0.979 -1.192 -1.221 -0.230 RESID 154 (R): 0.282 -0.291 -0.159 -0.317 -2.057 0.443 RESID 155 (Q): 0.453 0.148 1.272 -0.671 -2.167 -0.419 RESID 156 (G): 1.056 ----- ----- 1.139 ----- 1.335 RESID 157 (P): ----- 0.057 1.438 0.148 -1.159 ----- RESID 158 (K): -1.500 -0.176 -0.590 -1.009 -1.524 0.187 RESID 159 (E): 4.400 -0.070 ----- 0.984 0.910 -0.954 RESID 160 (P): ----- 0.006 0.615 ----- ----- ----- RESID 161 (F): 0.062 0.137 -0.272 1.661 -0.911 0.375 RESID 162 (R): -5.073 -0.290 -1.123 -0.050 0.369 0.378 RESID 163 (D): 1.273 -0.125 -0.244 -0.657 -0.785 -1.652 RESID 164 (Y): 2.429 0.335 -0.115 -4.185 -0.906 -0.426 RESID 165 (V): 2.121 -0.495 0.223 -0.946 0.246 -0.165 RESID 166 (D): -2.271 0.461 -1.988 0.161 -0.615 0.047 RESID 167 (R): 1.430 0.144 -2.095 2.033 0.557 0.384 RESID 168 (F): 1.021 -0.066 0.462 -0.485 -1.941 1.286 RESID 169 (Y): 0.495 -0.141 -1.837 2.858 -0.366 0.740 RESID 170 (K): 1.176 -0.034 -2.210 -0.021 0.084 1.200 RESID 171 (T): 0.748 -0.072 2.496 0.614 -0.574 -0.096 RESID 172 (L): 0.285 -0.254 -0.706 -0.463 -0.378 0.461 RESID 173 (R): -2.845 -0.016 0.030 -0.463 -0.951 -0.346 RESID 174 (A): -0.458 0.076 -3.219 -1.541 -0.688 -0.328 RESID 175 (E): 0.744 -0.012 -0.404 -1.783 -1.297 -0.441 RESID 176 (Q): -0.227 -0.302 4.493 0.060 -2.880 0.234 RESID 177 (A): -4.396 -0.252 0.381 1.248 -2.155 -0.508 RESID 178 (S): -2.562 -0.225 0.656 -0.627 -0.321 -0.467 RESID 179 (Q): 0.834 -0.460 1.717 1.659 -2.839 0.801 RESID 180 (E): -1.442 -0.106 0.273 -0.336 -0.628 -0.487 RESID 181 (V): 6.409 -0.064 2.665 -0.288 0.544 -0.082 RESID 182 (K): 3.726 -0.284 0.322 0.357 -1.197 1.173 RESID 183 (N): 0.716 0.120 2.367 -1.990 -0.924 0.395 RESID 184 (A): 2.786 -0.324 -2.558 0.070 -2.367 0.483 RESID 185 (A): -0.649 0.248 -2.916 -1.832 -1.061 0.279 RESID 186 (T): 0.117 -0.111 4.205 -2.881 -0.183 -0.276 RESID 187 (E): -1.471 0.026 -0.717 -1.161 -0.930 0.573 RESID 188 (T): -5.014 -0.243 -0.286 -1.516 -0.025 -0.173 RESID 189 (L): -0.638 -0.163 -1.111 -1.765 -0.220 0.432 RESID 190 (L): -0.511 0.654 -1.008 -0.523 0.012 -0.765 RESID 191 (V): -1.115 -0.105 -0.450 0.203 -0.003 -0.156 RESID 192 (Q): -1.214 -0.345 -0.109 0.683 1.823 -0.092 RESID 193 (N): -1.920 0.073 5.703 -1.952 -1.934 -0.512 RESID 194 (A): 1.159 0.063 -0.877 -1.303 -0.734 -0.184 RESID 195 (N): 1.820 0.052 ----- -1.786 -3.126 0.840 RESID 196 (P): ----- 0.013 0.787 -0.342 -0.251 ----- RESID 197 (D): -4.173 -0.012 0.807 -1.518 1.159 -1.312 RESID 198 (C): -3.124 0.288 0.072 1.520 0.303 0.153 RESID 199 (K): 1.174 0.309 -2.341 -0.844 -0.330 1.906 RESID 200 (T): -3.202 -0.283 -0.560 -0.618 -0.495 -0.459 RESID 201 (I): 0.941 -0.197 -0.094 0.075 -0.473 -0.462 RESID 202 (L): -3.128 -0.336 -0.405 -1.209 0.761 0.027 RESID 203 (K): -0.320 -0.113 -0.536 -0.765 -0.827 -0.059 RESID 204 (A): -2.145 -0.099 -0.057 -0.637 -1.368 -0.348 RESID 205 (L): -1.604 -0.149 1.199 0.745 -1.521 -0.247 RESID 206 (G): -3.009 ----- ----- -0.205 ----- -0.223 RESID 207 (P): ----- 0.029 0.410 0.046 -1.373 ----- RESID 208 (G): 2.378 ----- ----- -0.629 ----- -0.002 RESID 209 (A): 1.803 0.055 0.400 -0.168 -1.530 -0.617 RESID 210 (T): -5.506 -0.133 -0.552 -1.429 0.178 0.273 RESID 211 (L): -4.581 0.238 -0.076 -1.284 -0.895 -0.105 RESID 212 (E): -0.607 -0.049 2.218 -0.019 -0.780 -0.275 RESID 213 (E): -0.309 -0.252 1.067 -0.635 0.049 0.171 RESID 214 (M): -0.380 0.043 -1.165 -0.303 -0.541 -0.163 RESID 215 (M): -2.980 -0.108 -4.158 -0.499 -0.162 0.209 RESID 216 (T): 0.058 -0.455 0.044 -0.719 -0.823 0.450 RESID 217 (A): -1.760 0.103 0.803 -0.921 -0.049 -0.221 RESID 218 (C): -7.665 0.187 -1.779 -2.552 1.219 -0.828 RESID 219 (Q): 2.371 -0.078 -0.923 -0.324 -0.895 -0.611 RESID 220 (G): 1.937 ----- 3.051 -0.341 ----- 0.715 RESID 221 (V): -1.380 0.129 -0.324 -1.460 -2.088 -0.106 RESID 222 (G): 0.278 ----- 0.431 -1.198 ----- -0.059 RESID 223 (G): -0.649 ----- ----- -0.952 ----- 0.272 RESID 224 (P): ----- -0.023 0.245 -0.294 -1.514 ----- RESID 225 (G): -0.190 ----- -0.067 -0.550 ----- 0.281 RESID 226 (H): -0.355 0.046 -0.625 -0.241 -1.769 0.054 RESID 227 (K): -2.683 0.143 0.286 -1.019 -2.711 0.216 RESID 228 (A): 1.980 -0.188 -0.268 -1.452 -1.843 0.280 RESID 229 (R): -1.137 0.255 -0.308 -1.341 -2.756 -0.047 RESID 230 (V): -0.554 0.108 -3.212 -1.884 0.520 -0.288 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 212 Average Difference: 0.425 +/- 2.751 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 246 Average Difference: 0.014 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.355 ppm Count: 206 Average Difference: 0.018 +/- 1.358 ppm DATA CS_STAT_INFO CA RMS: 1.355 ppm Count: 224 Average Difference: 0.338 +/- 1.315 ppm DATA CS_STAT_INFO CB RMS: 1.488 ppm Count: 205 Average Difference: 0.479 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 212 Average Difference: -0.015 +/- 0.540 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.657 -0.156 RESID 1 (P): C 171.754 171.754 175.918 -4.164 RESID 1 (P): CA 62.489 62.489 62.128 0.361 RESID 1 (P): CB 32.607 32.607 32.755 -0.148 RESID 2 (I): N 121.989 121.989 119.668 2.321 RESID 2 (I): HA 4.387 4.387 4.595 -0.208 RESID 2 (I): C 174.929 174.929 176.175 -1.246 RESID 2 (I): CA 59.560 59.560 60.921 -1.361 RESID 2 (I): CB 38.315 38.315 39.413 -1.098 RESID 2 (I): H 8.832 8.832 8.127 0.705 RESID 3 (V): N 123.864 123.864 127.023 -3.159 RESID 3 (V): HA 4.064 4.064 4.394 -0.330 RESID 3 (V): C 173.385 173.385 174.591 -1.206 RESID 3 (V): CA 61.317 61.317 60.111 1.206 RESID 3 (V): CB 32.457 32.457 33.785 -1.328 RESID 3 (V): H 8.918 8.918 8.507 0.411 RESID 4 (Q): N 121.989 121.989 123.004 -1.015 RESID 4 (Q): HA 4.505 4.505 4.544 -0.039 RESID 4 (Q): C 176.740 176.740 175.495 1.245 RESID 4 (Q): CA 55.302 55.302 54.875 0.427 RESID 4 (Q): CB 30.993 30.993 29.802 1.190 RESID 4 (Q): H 8.308 8.308 8.480 -0.172 RESID 5 (N): N 124.877 124.877 121.580 3.297 RESID 5 (N): HA 4.695 4.695 4.586 0.109 RESID 5 (N): C 174.036 174.036 177.740 -3.704 RESID 5 (N): CA 54.288 54.288 54.266 0.022 RESID 5 (N): CB 38.901 38.901 39.572 -0.671 RESID 5 (N): H 8.909 8.909 8.384 0.525 RESID 6 (L): N 119.252 119.252 118.053 1.199 RESID 6 (L): HA 4.089 4.089 4.220 -0.131 RESID 6 (L): C 178.005 178.005 177.281 0.724 RESID 6 (L): CA 56.045 56.045 57.126 -1.081 RESID 6 (L): CB 42.122 42.122 41.544 0.578 RESID 6 (L): H 8.160 8.160 8.699 -0.539 RESID 7 (Q): N 115.736 115.736 116.300 -0.564 RESID 7 (Q): HA 4.318 4.318 4.389 -0.071 RESID 7 (Q): C 176.045 176.045 176.443 -0.398 RESID 7 (Q): CA 54.874 54.874 55.009 -0.135 RESID 7 (Q): CB 29.659 29.659 29.454 0.205 RESID 7 (Q): H 7.486 7.486 7.858 -0.372 RESID 8 (G): N 108.002 108.002 107.888 0.114 RESID 8 (G): C 174.160 174.160 173.770 0.390 RESID 8 (G): CA 44.916 44.916 44.991 -0.075 RESID 8 (G): H 8.025 8.025 7.963 0.062 RESID 9 (Q): N 119.955 119.955 120.060 -0.105 RESID 9 (Q): HA 4.218 4.218 4.278 -0.060 RESID 9 (Q): C 175.847 175.847 175.655 0.192 RESID 9 (Q): CA 55.269 55.269 55.218 0.051 RESID 9 (Q): CB 28.514 28.514 28.785 -0.271 RESID 9 (Q): H 8.130 8.130 8.340 -0.210 RESID 10 (M): N 121.713 121.713 124.617 -2.904 RESID 10 (M): HA 4.586 4.586 4.963 -0.377 RESID 10 (M): C 174.086 174.086 175.667 -1.581 RESID 10 (M): CA 54.957 54.957 55.653 -0.696 RESID 10 (M): CB 31.443 31.443 32.803 -1.359 RESID 10 (M): H 8.321 8.321 8.304 0.017 RESID 11 (V): N 120.225 120.225 117.141 3.084 RESID 11 (V): HA 3.999 3.999 4.665 -0.666 RESID 11 (V): C 174.259 174.259 174.215 0.044 RESID 11 (V): CA 62.489 62.489 59.878 2.611 RESID 11 (V): CB 32.158 32.158 35.776 -3.618 RESID 11 (V): H 8.824 8.824 8.638 0.186 RESID 12 (H): N 121.364 121.364 124.119 -2.755 RESID 12 (H): HA 4.584 4.584 4.415 0.169 RESID 12 (H): C 174.259 174.259 174.308 -0.049 RESID 12 (H): CA 54.716 54.716 57.611 -2.896 RESID 12 (H): CB 29.235 29.235 30.209 -0.974 RESID 12 (H): H 8.695 8.695 8.757 -0.062 RESID 13 (Q): N 125.114 125.114 126.518 -1.404 RESID 13 (Q): HA 4.252 4.252 4.503 -0.251 RESID 13 (Q): C 173.589 173.589 173.726 -0.137 RESID 13 (Q): CA 54.288 54.288 54.883 -0.596 RESID 13 (Q): CB 31.221 31.221 33.030 -1.809 RESID 13 (Q): H 7.904 7.904 8.070 -0.166 RESID 14 (A): N 126.283 126.283 125.764 0.519 RESID 14 (A): HA 4.368 4.368 4.144 0.224 RESID 14 (A): C 177.484 177.484 177.031 0.453 RESID 14 (A): CA 53.116 53.116 52.381 0.735 RESID 14 (A): CB 17.813 17.813 19.405 -1.592 RESID 14 (A): H 8.227 8.227 8.312 -0.085 RESID 15 (I): N 122.416 122.416 120.289 2.127 RESID 15 (I): HA 4.136 4.136 4.092 0.044 RESID 15 (I): C 174.433 174.433 175.978 -1.545 RESID 15 (I): CA 60.146 60.146 61.644 -1.498 RESID 15 (I): CB 38.461 38.461 39.358 -0.897 RESID 15 (I): H 7.957 7.957 8.301 -0.344 RESID 16 (S): N 124.174 124.174 124.421 -0.247 RESID 16 (S): HA 4.700 4.700 4.819 -0.119 RESID 16 (S): CA 55.888 55.888 56.098 -0.210 RESID 16 (S): CB 63.732 63.732 63.561 0.171 RESID 16 (S): H 8.279 8.279 8.273 0.006 RESID 17 (P): HA 4.195 4.195 4.385 -0.190 RESID 17 (P): C 178.303 178.303 178.400 -0.097 RESID 17 (P): CA 64.841 64.841 65.109 -0.268 RESID 17 (P): CB 31.427 31.427 32.018 -0.591 RESID 18 (R): N 116.439 116.439 118.781 -2.342 RESID 18 (R): HA 4.060 4.060 4.087 -0.027 RESID 18 (R): C 179.369 179.369 178.325 1.044 RESID 18 (R): CA 58.393 58.393 59.847 -1.454 RESID 18 (R): CB 28.357 28.357 28.794 -0.438 RESID 18 (R): H 7.790 7.790 8.678 -0.888 RESID 19 (T): N 120.307 120.307 115.634 4.673 RESID 19 (T): HA 3.903 3.903 4.242 -0.339 RESID 19 (T): C 176.715 176.715 176.446 0.269 RESID 19 (T): CA 64.246 64.246 66.117 -1.871 RESID 19 (T): CB 68.944 68.944 68.358 0.586 RESID 19 (T): H 7.685 7.685 7.905 -0.220 RESID 20 (L): N 120.658 120.658 122.159 -1.501 RESID 20 (L): HA 3.986 3.986 4.381 -0.395 RESID 20 (L): C 178.476 178.476 179.033 -0.557 RESID 20 (L): CA 58.388 58.388 58.752 -0.363 RESID 20 (L): CB 40.658 40.658 41.735 -1.077 RESID 20 (L): H 8.049 8.049 7.741 0.308 RESID 21 (N): N 116.088 116.088 116.826 -0.738 RESID 21 (N): HA 4.221 4.221 4.494 -0.273 RESID 21 (N): C 175.673 175.673 177.500 -1.827 RESID 21 (N): CA 55.595 55.595 55.352 0.243 RESID 21 (N): CB 40.230 40.230 37.897 2.333 RESID 21 (N): H 8.511 8.511 8.738 -0.227 RESID 22 (A): N 121.676 121.676 124.291 -2.615 RESID 22 (A): HA 4.134 4.134 4.129 0.005 RESID 22 (A): C 179.741 179.741 179.241 0.500 RESID 22 (A): CA 55.459 55.459 55.332 0.127 RESID 22 (A): CB 17.944 17.944 18.263 -0.319 RESID 22 (A): H 7.699 7.699 8.122 -0.423 RESID 23 (W): N 120.427 120.427 119.198 1.229 RESID 23 (W): HA 4.656 4.656 4.430 0.226 RESID 23 (W): C 175.748 175.748 178.012 -2.264 RESID 23 (W): CA 57.803 57.803 60.596 -2.793 RESID 23 (W): CB 29.821 29.821 29.234 0.587 RESID 23 (W): H 8.047 8.047 8.395 -0.348 RESID 24 (V): N 118.864 118.864 121.983 -3.119 RESID 24 (V): HA 3.069 3.069 2.829 0.240 RESID 24 (V): C 178.055 178.055 177.841 0.214 RESID 24 (V): CA 66.708 66.708 65.868 0.840 RESID 24 (V): CB 32.615 32.615 31.160 1.455 RESID 24 (V): H 8.458 8.458 7.104 1.354 RESID 25 (K): N 115.739 115.739 120.066 -4.327 RESID 25 (K): HA 3.967 3.967 3.916 0.051 RESID 25 (K): C 178.575 178.575 178.766 -0.191 RESID 25 (K): CA 59.110 59.110 59.463 -0.353 RESID 25 (K): CB 30.272 30.272 32.110 -1.838 RESID 25 (K): H 7.628 7.628 7.921 -0.293 RESID 26 (V): N 118.900 118.900 120.055 -1.155 RESID 26 (V): HA 3.820 3.820 3.649 0.171 RESID 26 (V): C 177.236 177.236 177.962 -0.726 RESID 26 (V): CA 64.832 64.832 66.401 -1.569 RESID 26 (V): CB 30.841 30.841 31.681 -0.840 RESID 26 (V): H 7.537 7.537 7.682 -0.145 RESID 27 (V): N 119.604 119.604 119.465 0.139 RESID 27 (V): HA 2.972 2.972 3.477 -0.505 RESID 27 (V): C 179.196 179.196 177.623 1.573 RESID 27 (V): CA 65.553 65.553 66.285 -0.732 RESID 27 (V): CB 30.254 30.254 31.491 -1.237 RESID 27 (V): H 7.298 7.298 7.669 -0.371 RESID 28 (E): N 119.829 119.829 117.752 2.077 RESID 28 (E): HA 4.024 4.024 4.003 0.021 RESID 28 (E): C 178.030 178.030 178.028 0.002 RESID 28 (E): CA 58.974 58.974 58.251 0.723 RESID 28 (E): CB 29.235 29.235 29.416 -0.181 RESID 28 (E): H 8.147 8.147 7.509 0.638 RESID 29 (E): N 116.088 116.088 119.331 -3.243 RESID 29 (E): HA 4.135 4.135 4.145 -0.010 RESID 29 (E): C 178.427 178.427 177.431 0.996 RESID 29 (E): CA 57.645 57.645 58.592 -0.947 RESID 29 (E): CB 31.579 31.579 29.979 1.600 RESID 29 (E): H 7.864 7.864 7.839 0.025 RESID 30 (K): N 115.033 115.033 115.872 -0.839 RESID 30 (K): HA 4.168 4.168 4.412 -0.244 RESID 30 (K): C 176.566 176.566 176.146 0.420 RESID 30 (K): CA 56.048 56.048 56.641 -0.593 RESID 30 (K): CB 31.871 31.871 34.564 -2.693 RESID 30 (K): H 8.473 8.473 7.895 0.578 RESID 31 (A): N 122.614 122.614 120.158 2.456 RESID 31 (A): HA 3.836 3.836 4.239 -0.403 RESID 31 (A): C 174.036 174.036 175.148 -1.112 RESID 31 (A): CA 50.773 50.773 52.169 -1.396 RESID 31 (A): CB 17.970 17.970 19.877 -1.907 RESID 31 (A): H 7.738 7.738 7.893 -0.155 RESID 32 (F): N 113.865 113.865 120.289 -6.424 RESID 32 (F): HA 4.503 4.503 4.725 -0.222 RESID 32 (F): C 174.507 174.507 174.956 -0.449 RESID 32 (F): CA 57.352 57.352 57.141 0.211 RESID 32 (F): CB 37.875 37.875 40.269 -2.394 RESID 32 (F): H 7.142 7.142 8.251 -1.109 RESID 33 (S): N 114.177 114.177 118.387 -4.210 RESID 33 (S): HA 4.717 4.717 4.509 0.208 RESID 33 (S): CA 56.181 56.181 57.393 -1.212 RESID 33 (S): CB 63.210 63.210 63.307 -0.097 RESID 33 (S): H 7.142 7.142 8.027 -0.885 RESID 34 (P): HA 4.268 4.268 4.419 -0.151 RESID 34 (P): C 176.765 176.765 176.368 0.397 RESID 34 (P): CA 65.427 65.427 64.397 1.030 RESID 34 (P): CB 31.427 31.427 31.788 -0.361 RESID 35 (E): N 116.435 116.435 117.058 -0.623 RESID 35 (E): HA 4.147 4.147 4.377 -0.230 RESID 35 (E): C 179.543 179.543 177.916 1.627 RESID 35 (E): CA 59.110 59.110 57.680 1.430 RESID 35 (E): CB 29.821 29.821 29.541 0.280 RESID 35 (E): H 8.257 8.257 8.495 -0.238 RESID 36 (V): N 117.143 117.143 121.060 -3.917 RESID 36 (V): HA 3.856 3.856 3.770 0.086 RESID 36 (V): C 178.699 178.699 177.288 1.411 RESID 36 (V): CA 65.846 65.846 65.971 -0.125 RESID 36 (V): CB 31.286 31.286 31.880 -0.594 RESID 36 (V): H 8.243 8.243 7.517 0.726 RESID 37 (I): N 118.552 118.552 120.864 -2.312 RESID 37 (I): HA 3.965 3.965 3.862 0.103 RESID 37 (I): CA 66.003 66.003 65.855 0.148 RESID 37 (I): CB 41.537 41.537 34.675 6.862 RESID 37 (I): H 7.538 7.538 7.728 -0.190 RESID 38 (P): HA 4.446 4.446 4.313 0.133 RESID 38 (P): C 180.064 180.064 178.979 1.085 RESID 38 (P): CA 64.255 64.255 65.782 -1.527 RESID 38 (P): CB 30.254 30.254 31.314 -1.060 RESID 39 (M): N 115.427 115.427 118.580 -3.153 RESID 39 (M): HA 4.286 4.286 4.150 0.136 RESID 39 (M): C 175.624 175.624 178.487 -2.863 RESID 39 (M): CA 58.979 58.979 59.154 -0.175 RESID 39 (M): CB 32.013 32.013 32.431 -0.418 RESID 39 (M): H 7.038 7.038 7.766 -0.728 RESID 40 (F): N 121.364 121.364 118.203 3.161 RESID 40 (F): HA 4.404 4.404 4.261 0.143 RESID 40 (F): C 178.675 178.675 178.248 0.427 RESID 40 (F): CA 61.910 61.910 59.793 2.117 RESID 40 (F): CB 43.151 43.151 38.390 4.761 RESID 40 (F): H 8.832 8.832 8.562 0.270 RESID 41 (S): N 113.865 113.865 115.538 -1.673 RESID 41 (S): HA 3.806 3.806 4.176 -0.370 RESID 41 (S): C 175.748 175.748 176.505 -0.757 RESID 41 (S): CA 62.038 62.038 61.112 0.926 RESID 41 (S): CB 61.317 61.317 63.492 -2.175 RESID 41 (S): H 8.314 8.314 7.914 0.400 RESID 42 (A): N 121.676 121.676 124.121 -2.445 RESID 42 (A): HA 4.036 4.036 4.099 -0.063 RESID 42 (A): C 180.386 180.386 179.827 0.559 RESID 42 (A): CA 55.459 55.459 54.609 0.850 RESID 42 (A): CB 17.520 17.520 18.731 -1.211 RESID 42 (A): H 7.705 7.705 8.200 -0.495 RESID 43 (L): N 116.439 116.439 116.956 -0.517 RESID 43 (L): HA 4.102 4.102 4.300 -0.198 RESID 43 (L): C 176.393 176.393 177.420 -1.027 RESID 43 (L): CA 57.217 57.217 56.355 0.862 RESID 43 (L): CB 41.829 41.829 42.318 -0.489 RESID 43 (L): H 7.791 7.791 8.066 -0.275 RESID 44 (S): N 108.865 108.865 109.525 -0.660 RESID 44 (S): HA 3.986 3.986 4.354 -0.368 RESID 44 (S): C 174.656 174.656 174.459 0.197 RESID 44 (S): CA 58.974 58.974 57.293 1.681 RESID 44 (S): CB 63.082 63.082 63.277 -0.195 RESID 44 (S): H 7.054 7.054 7.446 -0.392 RESID 45 (E): N 124.801 124.801 122.430 2.371 RESID 45 (E): HA 3.977 3.977 4.041 -0.064 RESID 45 (E): C 178.079 178.079 177.179 0.900 RESID 45 (E): CA 57.806 57.806 57.433 0.373 RESID 45 (E): CB 28.496 28.496 28.853 -0.357 RESID 45 (E): H 7.027 7.027 7.205 -0.178 RESID 46 (G): N 114.559 114.559 112.314 2.245 RESID 46 (G): C 174.011 174.011 173.393 0.618 RESID 46 (G): CA 45.344 45.344 44.714 0.630 RESID 46 (G): H 9.209 9.209 8.958 0.251 RESID 47 (A): N 119.177 119.177 123.101 -3.924 RESID 47 (A): HA 4.387 4.387 3.937 0.450 RESID 47 (A): C 178.055 178.055 176.107 1.948 RESID 47 (A): CA 52.373 52.373 52.932 -0.559 RESID 47 (A): CB 18.556 18.556 18.886 -0.330 RESID 47 (A): H 7.377 7.377 7.687 -0.310 RESID 48 (T): N 109.408 109.408 111.627 -2.219 RESID 48 (T): HA 4.336 4.336 4.704 -0.368 RESID 48 (T): CA 59.560 59.560 59.286 0.274 RESID 48 (T): CB 66.221 66.221 70.210 -3.989 RESID 48 (T): H 8.681 8.681 8.351 0.330 RESID 49 (P): C 176.690 176.690 175.832 0.858 RESID 50 (Q): N 117.614 117.614 118.187 -0.573 RESID 50 (Q): HA 4.214 4.214 4.218 -0.004 RESID 50 (Q): C 178.749 178.749 175.755 2.994 RESID 50 (Q): CA 58.705 58.705 58.657 0.048 RESID 50 (Q): CB 28.410 28.410 29.532 -1.122 RESID 50 (Q): H 8.129 8.129 8.498 -0.369 RESID 51 (D): N 119.604 119.604 122.321 -2.717 RESID 51 (D): HA 4.308 4.308 4.275 0.033 RESID 51 (D): C 178.203 178.203 177.906 0.297 RESID 51 (D): CA 57.806 57.806 57.232 0.574 RESID 51 (D): CB 42.573 42.573 40.301 2.272 RESID 51 (D): H 7.833 7.833 8.357 -0.524 RESID 52 (L): N 119.802 119.802 120.019 -0.217 RESID 52 (L): HA 4.255 4.255 3.763 0.492 RESID 52 (L): C 178.898 178.898 179.081 -0.183 RESID 52 (L): CA 57.220 57.220 58.025 -0.805 RESID 52 (L): CB 41.987 41.987 41.778 0.209 RESID 52 (L): H 8.414 8.414 7.509 0.905 RESID 53 (N): N 117.846 117.846 116.475 1.371 RESID 53 (N): HA 4.650 4.650 4.531 0.119 RESID 53 (N): C 178.030 178.030 177.715 0.315 RESID 53 (N): CA 57.001 57.001 56.289 0.712 RESID 53 (N): CB 37.143 37.143 38.603 -1.460 RESID 53 (N): H 8.406 8.406 8.399 0.007 RESID 54 (T): N 119.604 119.604 117.556 2.048 RESID 54 (T): HA 4.123 4.123 4.098 0.025 RESID 54 (T): C 178.055 178.055 176.324 1.731 RESID 54 (T): CA 66.825 66.825 67.545 -0.720 RESID 54 (T): CB 68.387 68.387 69.046 -0.659 RESID 54 (T): H 8.397 8.397 8.394 0.003 RESID 55 (M): N 121.361 121.361 119.975 1.386 RESID 55 (M): HA 4.042 4.042 3.613 0.429 RESID 55 (M): CA 60.146 60.146 58.705 1.441 RESID 55 (M): CB 32.599 32.599 31.821 0.778 RESID 55 (M): H 8.320 8.320 8.338 -0.018 RESID 56 (L): N 120.658 120.658 115.818 4.840 RESID 56 (L): HA 4.403 4.403 4.416 -0.013 RESID 56 (L): C 178.948 178.948 179.031 -0.083 RESID 56 (L): CA 58.231 58.231 57.699 0.532 RESID 56 (L): CB 41.244 41.244 41.725 -0.481 RESID 56 (L): H 8.422 8.422 8.197 0.225 RESID 57 (N): N 115.427 115.427 119.548 -4.121 RESID 57 (N): HA 4.567 4.567 4.763 -0.196 RESID 57 (N): C 176.814 176.814 177.014 -0.200 RESID 57 (N): CA 55.009 55.009 55.751 -0.742 RESID 57 (N): CB 38.022 38.022 38.851 -0.829 RESID 57 (N): H 8.496 8.496 8.064 0.432 RESID 58 (T): N 111.517 111.517 115.799 -4.282 RESID 58 (T): HA 4.149 4.149 4.560 -0.411 RESID 58 (T): C 174.358 174.358 174.825 -0.467 RESID 58 (T): CA 64.381 64.381 62.073 2.308 RESID 58 (T): CB 68.775 68.775 68.589 0.186 RESID 58 (T): H 7.516 7.516 8.258 -0.742 RESID 59 (V): N 119.955 119.955 120.744 -0.789 RESID 59 (V): HA 3.893 3.893 4.398 -0.505 RESID 59 (V): C 175.822 175.822 177.072 -1.250 RESID 59 (V): CA 62.624 62.624 63.121 -0.497 RESID 59 (V): CB 30.993 30.993 32.139 -1.146 RESID 59 (V): H 7.291 7.291 7.538 -0.247 RESID 60 (G): N 114.330 114.330 108.928 5.402 RESID 60 (G): CA 44.910 44.910 45.203 -0.292 RESID 60 (G): H 8.318 8.318 8.113 0.205 RESID 61 (G): N 108.705 108.705 111.430 -2.725 RESID 61 (G): C 174.706 174.706 173.882 0.824 RESID 61 (G): CA 45.496 45.496 44.817 0.679 RESID 61 (G): H 8.290 8.290 8.219 0.071 RESID 62 (H): N 118.549 118.549 123.029 -4.480 RESID 62 (H): HA 4.636 4.636 4.871 -0.235 RESID 62 (H): C 175.078 175.078 175.399 -0.321 RESID 62 (H): CA 55.302 55.302 53.351 1.951 RESID 62 (H): CB 28.064 28.064 28.916 -0.852 RESID 62 (H): H 8.147 8.147 8.608 -0.461 RESID 63 (Q): N 119.604 119.604 124.310 -4.706 RESID 63 (Q): HA 4.184 4.184 3.963 0.221 RESID 63 (Q): C 178.352 178.352 176.833 1.519 RESID 63 (Q): CA 59.642 59.642 59.208 0.434 RESID 63 (Q): CB 28.098 28.098 27.740 0.358 RESID 63 (Q): H 8.405 8.405 8.215 0.190 RESID 64 (A): N 121.364 121.364 121.491 -0.127 RESID 64 (A): HA 4.097 4.097 4.032 0.065 RESID 64 (A): C 180.486 180.486 179.179 1.307 RESID 64 (A): CA 54.716 54.716 54.649 0.067 RESID 64 (A): CB 17.813 17.813 17.923 -0.110 RESID 64 (A): H 8.690 8.690 8.564 0.126 RESID 65 (A): N 121.676 121.676 120.849 0.827 RESID 65 (A): HA 3.938 3.938 3.985 -0.047 RESID 65 (A): C 179.196 179.196 179.408 -0.212 RESID 65 (A): CA 54.288 54.288 54.380 -0.092 RESID 65 (A): CB 18.399 18.399 18.384 0.015 RESID 65 (A): H 7.954 7.954 7.756 0.198 RESID 66 (M): N 116.791 116.791 118.775 -1.984 RESID 66 (M): HA 4.277 4.277 4.140 0.137 RESID 66 (M): C 178.278 178.278 178.456 -0.178 RESID 66 (M): CA 55.894 55.894 58.295 -2.401 RESID 66 (M): CB 30.284 30.284 32.121 -1.837 RESID 66 (M): H 8.238 8.238 8.337 -0.099 RESID 67 (Q): N 119.955 119.955 118.944 1.011 RESID 67 (Q): HA 4.053 4.053 4.018 0.035 RESID 67 (Q): C 179.369 179.369 178.209 1.160 RESID 67 (Q): CA 58.705 58.705 58.848 -0.143 RESID 67 (Q): CB 27.473 27.473 28.332 -0.859 RESID 67 (Q): H 8.395 8.395 8.431 -0.036 RESID 68 (M): N 119.955 119.955 119.809 0.146 RESID 68 (M): HA 4.198 4.198 4.175 0.023 RESID 68 (M): CA 58.393 58.393 58.635 -0.242 RESID 68 (M): CB 31.443 31.443 32.381 -0.938 RESID 68 (M): H 7.684 7.684 7.867 -0.183 RESID 69 (L): N 122.926 122.926 121.791 1.135 RESID 69 (L): HA 3.820 3.820 3.994 -0.174 RESID 69 (L): C 178.303 178.303 177.973 0.330 RESID 69 (L): CA 58.817 58.817 58.632 0.185 RESID 69 (L): CB 41.244 41.244 41.367 -0.123 RESID 69 (L): H 8.385 8.385 8.179 0.206 RESID 70 (K): N 118.900 118.900 119.009 -0.109 RESID 70 (K): HA 3.968 3.968 3.843 0.125 RESID 70 (K): C 178.303 178.303 178.771 -0.468 RESID 70 (K): CA 59.402 59.402 59.963 -0.561 RESID 70 (K): CB 31.871 31.871 32.145 -0.274 RESID 70 (K): H 8.408 8.408 8.055 0.353 RESID 71 (E): N 118.549 118.549 118.715 -0.166 RESID 71 (E): HA 4.075 4.075 4.078 -0.003 RESID 71 (E): C 179.344 179.344 178.960 0.384 RESID 71 (E): CA 59.110 59.110 59.702 -0.592 RESID 71 (E): CB 28.357 28.357 29.426 -1.069 RESID 71 (E): H 8.146 8.146 8.012 0.134 RESID 72 (T): N 117.494 117.494 116.604 0.890 RESID 72 (T): HA 4.019 4.019 4.176 -0.157 RESID 72 (T): C 176.789 176.789 176.670 0.119 RESID 72 (T): CA 66.589 66.589 66.833 -0.244 RESID 72 (T): CB 69.068 69.068 68.499 0.569 RESID 72 (T): H 7.792 7.792 7.950 -0.158 RESID 73 (I): N 121.364 121.364 121.286 0.078 RESID 73 (I): HA 3.542 3.542 3.300 0.242 RESID 73 (I): C 176.938 176.938 177.233 -0.295 RESID 73 (I): CA 61.390 61.390 64.823 -3.433 RESID 73 (I): CB 37.143 37.143 36.954 0.189 RESID 73 (I): H 8.314 8.314 8.328 -0.014 RESID 74 (N): N 115.739 115.739 118.705 -2.966 RESID 74 (N): HA 4.052 4.052 4.344 -0.292 RESID 74 (N): C 178.253 178.253 177.574 0.679 RESID 74 (N): CA 56.631 56.631 57.021 -0.390 RESID 74 (N): CB 37.802 37.802 38.826 -1.024 RESID 74 (N): H 8.521 8.521 8.266 0.255 RESID 75 (E): N 121.972 121.972 119.507 2.465 RESID 75 (E): HA 4.088 4.088 4.024 0.064 RESID 75 (E): C 178.724 178.724 178.665 0.059 RESID 75 (E): CA 59.110 59.110 59.445 -0.335 RESID 75 (E): CB 28.586 28.586 29.214 -0.628 RESID 75 (E): H 7.860 7.860 8.223 -0.363 RESID 76 (E): N 121.051 121.051 120.353 0.698 RESID 76 (E): HA 4.504 4.504 4.191 0.313 RESID 76 (E): C 178.600 178.600 178.630 -0.030 RESID 76 (E): CA 57.806 57.806 58.841 -1.035 RESID 76 (E): CB 30.272 30.272 28.674 1.598 RESID 76 (E): H 8.291 8.291 7.756 0.535 RESID 77 (A): N 122.614 122.614 121.313 1.301 RESID 77 (A): HA 3.822 3.822 4.217 -0.395 RESID 77 (A): C 178.724 178.724 179.625 -0.901 RESID 77 (A): CA 53.702 53.702 54.785 -1.083 RESID 77 (A): CB 16.799 16.799 18.187 -1.388 RESID 77 (A): H 8.253 8.253 7.818 0.435 RESID 78 (A): N 118.900 118.900 121.522 -2.622 RESID 78 (A): HA 4.275 4.275 4.018 0.257 RESID 78 (A): C 180.585 180.585 179.752 0.833 RESID 78 (A): CA 53.838 53.838 55.268 -1.430 RESID 78 (A): CB 18.556 18.556 18.305 0.251 RESID 78 (A): H 7.579 7.579 8.102 -0.523 RESID 79 (E): N 122.416 122.416 118.158 4.258 RESID 79 (E): HA 4.119 4.119 4.037 0.082 RESID 79 (E): C 176.268 176.268 178.726 -2.458 RESID 79 (E): CA 58.524 58.524 58.757 -0.233 RESID 79 (E): CB 28.650 28.650 29.231 -0.581 RESID 79 (E): H 7.879 7.879 8.113 -0.234 RESID 80 (W): N 122.416 122.416 122.888 -0.472 RESID 80 (W): HA 4.184 4.184 4.354 -0.170 RESID 80 (W): C 179.517 179.517 177.785 1.732 RESID 80 (W): CA 61.160 61.160 60.007 1.153 RESID 80 (W): H 8.279 8.279 8.165 0.114 RESID 81 (D): N 119.489 119.489 120.941 -1.452 RESID 81 (D): HA 4.385 4.385 4.487 -0.102 RESID 81 (D): C 178.774 178.774 178.254 0.520 RESID 81 (D): CA 57.059 57.059 57.004 0.055 RESID 81 (D): CB 40.230 40.230 41.125 -0.895 RESID 81 (D): H 8.140 8.140 8.300 -0.160 RESID 82 (R): N 119.252 119.252 119.078 0.174 RESID 82 (R): HA 3.986 3.986 4.166 -0.180 RESID 82 (R): C 178.005 178.005 177.327 0.678 RESID 82 (R): CA 58.817 58.817 57.722 1.095 RESID 82 (R): CB 30.407 30.407 30.594 -0.187 RESID 82 (R): H 7.836 7.836 7.820 0.016 RESID 83 (L): N 118.239 118.239 120.111 -1.872 RESID 83 (L): HA 3.903 3.903 4.337 -0.434 RESID 83 (L): C 175.723 175.723 176.521 -0.798 RESID 83 (L): CA 55.461 55.461 56.290 -0.829 RESID 83 (L): CB 42.122 42.122 43.073 -0.951 RESID 83 (L): H 7.548 7.548 7.748 -0.200 RESID 84 (H): N 117.143 117.143 117.124 0.019 RESID 84 (H): HA 4.717 4.717 4.731 -0.014 RESID 84 (H): CA 52.666 52.666 52.728 -0.062 RESID 84 (H): CB 26.737 26.737 29.750 -3.013 RESID 84 (H): H 7.790 7.790 7.850 -0.060 RESID 85 (P): HA 4.484 4.484 4.253 0.231 RESID 85 (P): C 177.385 177.385 175.351 2.034 RESID 85 (P): CA 63.082 63.082 62.314 0.768 RESID 85 (P): CB 31.427 31.427 32.459 -1.032 RESID 86 (V): N 120.114 120.114 120.620 -0.506 RESID 86 (V): HA 3.979 3.979 3.735 0.244 RESID 86 (V): C 176.194 176.194 175.966 0.228 RESID 86 (V): CA 61.745 61.745 61.783 -0.038 RESID 86 (V): CB 32.164 32.164 32.190 -0.026 RESID 86 (V): H 8.153 8.153 7.816 0.337 RESID 87 (H): N 124.489 124.489 120.464 4.025 RESID 87 (H): HA 4.584 4.584 4.418 0.166 RESID 87 (H): C 174.110 174.110 175.082 -0.972 RESID 87 (H): CA 55.009 55.009 56.247 -1.238 RESID 87 (H): CB 28.357 28.357 26.994 1.363 RESID 87 (H): H 8.904 8.904 8.539 0.365 RESID 88 (A): N 126.988 126.988 126.243 0.745 RESID 88 (A): HA 4.302 4.302 4.142 0.160 RESID 88 (A): C 177.360 177.360 177.832 -0.472 RESID 88 (A): CA 51.202 51.202 52.737 -1.535 RESID 88 (A): CB 18.399 18.399 17.693 0.706 RESID 88 (A): H 8.474 8.474 8.377 0.097 RESID 89 (G): N 108.584 108.584 112.120 -3.536 RESID 89 (G): CA 44.323 44.323 44.371 -0.048 RESID 89 (G): H 8.023 8.023 7.924 0.099 RESID 90 (P): HA 4.491 4.491 4.576 -0.085 RESID 90 (P): C 176.616 176.616 176.117 0.499 RESID 90 (P): CA 62.917 62.917 62.679 0.238 RESID 90 (P): CB 32.164 32.164 32.445 -0.281 RESID 91 (I): N 121.361 121.361 120.160 1.201 RESID 91 (I): HA 4.163 4.163 4.333 -0.170 RESID 91 (I): C 175.624 175.624 175.675 -0.051 RESID 91 (I): CA 59.402 59.402 60.569 -1.167 RESID 91 (I): CB 38.608 38.608 39.696 -1.088 RESID 91 (I): H 8.171 8.171 8.218 -0.047 RESID 92 (A): N 130.113 130.113 132.079 -1.966 RESID 92 (A): HA 4.451 4.451 4.808 -0.357 RESID 92 (A): CA 50.773 50.773 49.963 0.810 RESID 92 (A): CB 16.349 16.349 19.026 -2.677 RESID 92 (A): H 8.306 8.306 8.616 -0.310 RESID 93 (P): HA 4.366 4.366 4.289 0.077 RESID 93 (P): C 178.055 178.055 177.394 0.661 RESID 93 (P): CA 63.503 63.503 63.805 -0.302 RESID 93 (P): CB 30.407 30.407 30.752 -0.345 RESID 94 (G): N 111.052 111.052 113.604 -2.552 RESID 94 (G): C 174.036 174.036 174.320 -0.284 RESID 94 (G): CA 45.051 45.051 44.597 0.454 RESID 94 (G): H 8.653 8.653 8.749 -0.096 RESID 95 (Q): N 119.177 119.177 120.001 -0.824 RESID 95 (Q): HA 4.484 4.484 4.499 -0.015 RESID 95 (Q): C 175.003 175.003 176.387 -1.384 RESID 95 (Q): CA 54.289 54.289 55.390 -1.101 RESID 95 (Q): CB 27.929 27.929 29.698 -1.768 RESID 95 (Q): H 7.775 7.775 7.821 -0.046 RESID 96 (M): N 120.427 120.427 119.784 0.643 RESID 96 (M): HA 4.368 4.368 4.285 0.083 RESID 96 (M): C 175.946 175.946 175.849 0.097 RESID 96 (M): CA 54.289 54.289 55.810 -1.521 RESID 96 (M): CB 34.372 34.372 32.569 1.802 RESID 96 (M): H 8.408 8.408 8.686 -0.278 RESID 97 (R): N 122.926 122.926 118.857 4.069 RESID 97 (R): HA 4.456 4.456 4.484 -0.028 RESID 97 (R): C 174.706 174.706 174.134 0.572 RESID 97 (R): CA 54.645 54.645 54.678 -0.033 RESID 97 (R): CB 30.272 30.272 32.276 -2.004 RESID 97 (R): H 8.694 8.694 7.961 0.733 RESID 98 (E): N 123.119 123.119 119.753 3.366 RESID 98 (E): HA 4.336 4.336 4.707 -0.371 RESID 98 (E): CA 53.838 53.838 53.774 0.064 RESID 98 (E): CB 29.082 29.082 29.743 -0.661 RESID 98 (E): H 8.695 8.695 8.587 0.108 RESID 99 (P): HA 4.190 4.190 4.384 -0.194 RESID 99 (P): C 177.186 177.186 176.281 0.905 RESID 99 (P): CA 62.489 62.489 62.772 -0.283 RESID 99 (P): CB 33.772 33.772 32.724 1.048 RESID 100 (R): N 121.713 121.713 119.288 2.425 RESID 100 (R): HA 4.725 4.725 4.659 0.066 RESID 100 (R): CA 52.959 52.959 54.391 -1.432 RESID 100 (R): CB 28.514 28.514 33.475 -4.962 RESID 100 (R): H 9.784 9.784 7.987 1.797 RESID 101 (G): N 117.130 117.130 108.983 8.147 RESID 101 (G): C 175.896 175.896 176.437 -0.541 RESID 101 (G): CA 48.427 48.427 47.634 0.793 RESID 101 (G): H 7.330 7.330 9.034 -1.704 RESID 102 (S): N 114.490 114.490 114.894 -0.404 RESID 102 (S): HA 4.117 4.117 4.228 -0.111 RESID 102 (S): C 176.715 176.715 175.702 1.013 RESID 102 (S): CA 60.867 60.867 61.586 -0.719 RESID 102 (S): CB 62.489 62.489 63.181 -0.692 RESID 102 (S): H 9.209 9.209 8.377 0.832 RESID 103 (D): N 122.768 122.768 121.465 1.303 RESID 103 (D): HA 4.351 4.351 4.596 -0.245 RESID 103 (D): C 179.667 179.667 179.040 0.627 RESID 103 (D): CA 56.634 56.634 56.178 0.455 RESID 103 (D): CB 35.530 35.530 41.106 -5.576 RESID 103 (D): H 7.060 7.060 7.770 -0.710 RESID 104 (I): N 124.176 124.176 121.354 2.822 RESID 104 (I): HA 2.989 2.989 3.685 -0.696 RESID 104 (I): C 172.498 172.498 176.060 -3.562 RESID 104 (I): CA 63.439 63.439 64.697 -1.258 RESID 104 (I): CB 39.544 39.544 37.812 1.732 RESID 104 (I): H 7.218 7.218 8.242 -1.024 RESID 105 (A): N 111.869 111.869 117.660 -5.791 RESID 105 (A): HA 2.258 2.258 2.930 -0.672 RESID 105 (A): C 177.112 177.112 177.259 -0.147 RESID 105 (A): CA 49.599 49.599 51.885 -2.286 RESID 105 (A): CB 17.227 17.227 19.549 -2.321 RESID 105 (A): H 6.879 6.879 7.359 -0.480 RESID 106 (G): N 101.366 101.366 106.305 -4.939 RESID 106 (G): C 173.614 173.614 175.815 -2.201 RESID 106 (G): H 6.865 6.865 7.645 -0.780 RESID 107 (T): N 112.924 112.924 114.110 -1.186 RESID 107 (T): HA 4.634 4.634 4.058 0.576 RESID 107 (T): C 176.913 176.913 175.559 1.354 RESID 107 (T): CA 63.210 63.210 65.173 -1.963 RESID 107 (T): CB 69.360 69.360 68.961 0.399 RESID 107 (T): H 8.137 8.137 8.281 -0.144 RESID 108 (T): N 105.428 105.428 110.059 -4.631 RESID 108 (T): HA 4.549 4.549 4.537 0.012 RESID 108 (T): C 173.068 173.068 173.774 -0.706 RESID 108 (T): CA 60.574 60.574 60.963 -0.389 RESID 108 (T): CB 68.775 68.775 69.129 -0.354 RESID 108 (T): H 7.045 7.045 8.118 -1.073 RESID 109 (S): N 111.365 111.365 117.563 -6.198 RESID 109 (S): HA 5.165 5.165 4.549 0.616 RESID 109 (S): C 173.962 173.962 174.542 -0.580 RESID 109 (S): CA 53.252 53.252 58.475 -5.223 RESID 109 (S): CB 66.139 66.139 64.090 2.049 RESID 109 (S): H 7.040 7.040 7.549 -0.509 RESID 110 (T): N 112.221 112.221 115.162 -2.941 RESID 110 (T): HA 4.592 4.592 4.618 -0.026 RESID 110 (T): C 175.698 175.698 175.093 0.605 RESID 110 (T): CA 59.110 59.110 61.249 -2.139 RESID 110 (T): CB 70.104 70.104 70.698 -0.594 RESID 110 (T): H 8.663 8.663 8.158 0.505 RESID 111 (L): N 121.676 121.676 124.298 -2.622 RESID 111 (L): HA 4.009 4.009 3.896 0.113 RESID 111 (L): C 177.881 177.881 178.746 -0.865 RESID 111 (L): CA 57.938 57.938 58.410 -0.472 RESID 111 (L): CB 40.591 40.591 40.822 -0.231 RESID 111 (L): H 8.697 8.697 8.782 -0.085 RESID 112 (Q): N 114.490 114.490 118.350 -3.860 RESID 112 (Q): HA 3.853 3.853 3.991 -0.138 RESID 112 (Q): C 179.394 179.394 177.925 1.469 RESID 112 (Q): CA 59.565 59.565 58.555 1.010 RESID 112 (Q): CB 27.910 27.910 27.821 0.089 RESID 112 (Q): H 8.089 8.089 8.515 -0.426 RESID 113 (E): N 119.877 119.877 120.839 -0.962 RESID 113 (E): HA 3.323 3.323 3.971 -0.648 RESID 113 (E): C 177.059 177.059 178.790 -1.731 RESID 113 (E): H 7.680 7.680 8.425 -0.745 RESID 114 (Q): N 116.439 116.439 119.471 -3.032 RESID 114 (Q): HA 4.207 4.207 4.024 0.183 RESID 114 (Q): C 178.749 178.749 178.166 0.583 RESID 114 (Q): CA 58.974 58.974 59.230 -0.256 RESID 114 (Q): CB 29.528 29.528 28.565 0.963 RESID 114 (Q): H 7.804 7.804 8.032 -0.228 RESID 115 (I): N 117.302 117.302 119.129 -1.827 RESID 115 (I): HA 3.919 3.919 3.839 0.080 RESID 115 (I): C 179.468 179.468 178.358 1.110 RESID 115 (I): CA 62.489 62.489 64.093 -1.603 RESID 115 (I): CB 37.729 37.729 37.033 0.696 RESID 115 (I): H 8.498 8.498 8.292 0.206 RESID 116 (G): N 119.604 119.604 107.600 12.004 RESID 116 (G): C 175.946 175.946 175.435 0.511 RESID 116 (G): CA 48.430 48.430 46.888 1.542 RESID 116 (G): H 8.169 8.169 8.269 -0.100 RESID 117 (W): N 121.361 121.361 123.348 -1.987 RESID 117 (W): HA 4.435 4.435 4.492 -0.057 RESID 117 (W): C 178.848 178.848 178.410 0.438 RESID 117 (W): CA 62.496 62.496 59.446 3.050 RESID 117 (W): CB 27.323 27.323 29.881 -2.558 RESID 117 (W): H 8.273 8.273 7.863 0.410 RESID 118 (M): N 116.439 116.439 119.402 -2.963 RESID 118 (M): HA 4.051 4.051 4.103 -0.052 RESID 118 (M): C 177.286 177.286 177.664 -0.378 RESID 118 (M): CA 59.565 59.565 58.746 0.819 RESID 118 (M): CB 29.668 29.668 32.395 -2.727 RESID 118 (M): H 8.514 8.514 8.185 0.329 RESID 119 (T): N 103.866 103.866 111.250 -7.384 RESID 119 (T): HA 4.616 4.616 4.308 0.308 RESID 119 (T): C 173.565 173.565 174.457 -0.892 RESID 119 (T): CA 60.574 60.574 62.602 -2.028 RESID 119 (T): CB 69.946 69.946 69.154 0.792 RESID 119 (T): H 7.817 7.817 7.863 -0.046 RESID 120 (H): N 123.205 123.205 119.411 3.794 RESID 120 (H): HA 4.285 4.285 4.737 -0.452 RESID 120 (H): C 171.878 171.878 173.965 -2.087 RESID 120 (H): CA 56.634 56.634 54.849 1.785 RESID 120 (H): H 7.052 7.052 7.635 -0.583 RESID 121 (N): N 119.955 119.955 121.659 -1.704 RESID 121 (N): HA 5.079 5.079 4.740 0.339 RESID 121 (N): CA 48.859 48.859 51.449 -2.590 RESID 121 (N): CB 39.193 39.193 38.896 0.297 RESID 121 (N): H 7.538 7.538 8.409 -0.871 RESID 122 (P): CB 33.096 33.096 30.770 2.326 RESID 123 (P): HA 4.539 4.539 4.365 0.174 RESID 123 (P): C 176.070 176.070 175.541 0.529 RESID 123 (P): CA 63.668 63.668 63.270 0.398 RESID 123 (P): CB 31.427 31.427 30.780 0.647 RESID 124 (I): N 122.416 122.416 124.590 -2.174 RESID 124 (I): HA 4.185 4.185 4.277 -0.092 RESID 124 (I): CA 59.110 59.110 57.717 1.393 RESID 124 (I): CB 39.193 39.193 37.798 1.395 RESID 124 (I): H 8.276 8.276 7.399 0.877 RESID 125 (P): HA 4.335 4.335 4.414 -0.079 RESID 125 (P): C 176.614 176.614 177.494 -0.880 RESID 125 (P): CA 61.910 61.910 62.254 -0.344 RESID 125 (P): CB 34.358 34.358 32.022 2.336 RESID 126 (V): N 115.115 115.115 120.429 -5.314 RESID 126 (V): HA 3.492 3.492 4.120 -0.628 RESID 126 (V): C 176.393 176.393 176.561 -0.168 RESID 126 (V): CA 64.246 64.246 64.210 0.036 RESID 126 (V): CB 29.668 29.668 31.470 -1.802 RESID 126 (V): H 8.987 8.987 8.424 0.563 RESID 127 (G): N 106.990 106.990 108.497 -1.507 RESID 127 (G): CA 46.516 46.516 46.410 0.106 RESID 127 (G): H 7.916 7.916 8.308 -0.392 RESID 128 (E): N 121.676 121.676 121.185 0.491 RESID 128 (E): HA 4.002 4.002 3.840 0.162 RESID 128 (E): C 179.444 179.444 178.630 0.814 RESID 128 (E): CA 58.817 58.817 59.600 -0.783 RESID 128 (E): CB 29.082 29.082 29.374 -0.292 RESID 128 (E): H 7.403 7.403 8.416 -1.013 RESID 129 (I): N 121.010 121.010 114.971 6.039 RESID 129 (I): HA 3.188 3.188 3.190 -0.002 RESID 129 (I): C 175.971 175.971 176.760 -0.789 RESID 129 (I): CA 65.846 65.846 64.005 1.841 RESID 129 (I): CB 39.058 39.058 36.816 2.242 RESID 129 (I): H 8.152 8.152 7.153 0.999 RESID 130 (Y): N 116.364 116.364 122.095 -5.731 RESID 130 (Y): HA 3.623 3.623 4.031 -0.408 RESID 130 (Y): C 178.526 178.526 177.272 1.254 RESID 130 (Y): H 7.470 7.470 7.200 0.270 RESID 131 (K): N 116.791 116.791 118.314 -1.523 RESID 131 (K): HA 3.678 3.678 3.878 -0.200 RESID 131 (K): C 177.608 177.608 179.188 -1.580 RESID 131 (K): CA 60.731 60.731 59.611 1.120 RESID 131 (K): CB 31.871 31.871 31.724 0.147 RESID 131 (K): H 7.896 7.896 8.798 -0.902 RESID 132 (R): N 117.302 117.302 119.988 -2.686 RESID 132 (R): HA 4.102 4.102 3.993 0.109 RESID 132 (R): CA 58.388 58.388 59.829 -1.441 RESID 132 (R): CB 28.943 28.943 30.032 -1.089 RESID 132 (R): H 7.443 7.443 7.499 -0.056 RESID 133 (W): N 121.361 121.361 119.667 1.694 RESID 133 (W): HA 4.670 4.670 4.549 0.121 RESID 133 (W): C 178.129 178.129 178.787 -0.658 RESID 133 (W): CA 59.110 59.110 58.869 0.241 RESID 133 (W): CB 27.929 27.929 28.760 -0.831 RESID 133 (W): H 8.062 8.062 7.903 0.159 RESID 134 (I): N 119.252 119.252 118.392 0.860 RESID 134 (I): HA 3.542 3.542 3.579 -0.037 RESID 134 (I): C 178.129 178.129 178.299 -0.170 RESID 134 (I): CA 65.553 65.553 65.213 0.340 RESID 134 (I): CB 37.875 37.875 36.950 0.925 RESID 134 (I): H 8.416 8.416 8.665 -0.249 RESID 135 (I): N 121.051 121.051 119.727 1.324 RESID 135 (I): HA 3.471 3.471 3.808 -0.337 RESID 135 (I): C 178.625 178.625 178.398 0.227 RESID 135 (I): CA 65.418 65.418 63.527 1.891 RESID 135 (I): CB 38.472 38.472 36.880 1.592 RESID 135 (I): H 8.681 8.681 8.151 0.530 RESID 136 (L): N 121.715 121.715 121.390 0.325 RESID 136 (L): HA 4.254 4.254 3.942 0.312 RESID 136 (L): C 180.560 180.560 179.071 1.489 RESID 136 (L): CA 58.817 58.817 59.127 -0.310 RESID 136 (L): CB 41.244 41.244 41.705 -0.461 RESID 136 (L): H 8.291 8.291 8.283 0.008 RESID 137 (G): N 107.650 107.650 106.101 1.549 RESID 137 (G): C 175.351 175.351 175.777 -0.426 RESID 137 (G): CA 44.916 44.916 47.180 -2.264 RESID 137 (G): H 8.020 8.020 8.257 -0.237 RESID 138 (L): N 121.051 121.051 122.968 -1.917 RESID 138 (L): HA 3.936 3.936 3.931 0.005 RESID 138 (L): C 178.699 178.699 178.290 0.409 RESID 138 (L): CA 58.974 58.974 57.745 1.229 RESID 138 (L): CB 41.355 41.355 41.797 -0.442 RESID 138 (L): H 9.388 9.388 7.851 1.537 RESID 139 (N): N 115.739 115.739 117.265 -1.526 RESID 139 (N): HA 4.372 4.372 4.339 0.033 RESID 139 (N): C 177.583 177.583 177.822 -0.239 RESID 139 (N): CA 57.645 57.645 56.413 1.232 RESID 139 (N): CB 38.388 38.388 38.289 0.099 RESID 139 (N): H 8.476 8.476 8.181 0.295 RESID 140 (K): N 119.252 119.252 120.439 -1.187 RESID 140 (K): HA 4.096 4.096 4.037 0.059 RESID 140 (K): C 177.558 177.558 178.968 -1.410 RESID 140 (K): CA 59.565 59.565 59.245 0.320 RESID 140 (K): CB 32.599 32.599 32.521 0.078 RESID 140 (K): H 7.523 7.523 7.478 0.045 RESID 141 (I): N 120.307 120.307 120.656 -0.349 RESID 141 (I): HA 3.753 3.753 3.545 0.208 RESID 141 (I): C 178.055 178.055 177.747 0.308 RESID 141 (I): CA 65.854 65.854 65.178 0.676 RESID 141 (I): CB 37.887 37.887 37.851 0.036 RESID 141 (I): H 7.690 7.690 8.329 -0.639 RESID 142 (V): N 118.900 118.900 118.573 0.327 RESID 142 (V): HA 3.964 3.964 2.798 1.166 RESID 142 (V): C 178.179 178.179 177.774 0.405 RESID 142 (V): CA 64.862 64.862 65.699 -0.837 RESID 142 (V): CB 31.579 31.579 31.478 0.101 RESID 142 (V): H 8.565 8.565 7.857 0.708 RESID 143 (R): N 117.846 117.846 119.491 -1.645 RESID 143 (R): HA 4.133 4.133 3.965 0.168 RESID 143 (R): C 178.699 178.699 178.951 -0.252 RESID 143 (R): CA 58.393 58.393 58.254 0.139 RESID 143 (R): H 7.442 7.442 7.703 -0.261 RESID 144 (M): N 117.846 117.846 118.914 -1.068 RESID 144 (M): HA 4.177 4.177 4.111 0.066 RESID 144 (M): C 176.715 176.715 176.394 0.321 RESID 144 (M): CA 57.059 57.059 58.118 -1.059 RESID 144 (M): CB 32.599 32.599 33.234 -0.635 RESID 144 (M): H 7.772 7.772 7.260 0.512 RESID 145 (Y): N 116.989 116.989 111.824 5.165 RESID 145 (Y): HA 4.567 4.567 4.830 -0.263 RESID 145 (Y): C 175.673 175.673 174.707 0.966 RESID 145 (Y): CA 57.806 57.806 54.324 3.482 RESID 145 (Y): CB 38.461 38.461 37.560 0.901 RESID 145 (Y): H 7.903 7.903 6.911 0.992 RESID 146 (S): N 117.315 117.315 116.356 0.959 RESID 146 (S): HA 4.753 4.753 5.092 -0.339 RESID 146 (S): CA 55.888 55.888 53.818 2.071 RESID 146 (S): CB 63.503 63.503 64.333 -0.830 RESID 146 (S): H 7.782 7.782 7.460 0.322 RESID 147 (P): HA 4.112 4.112 4.448 -0.336 RESID 147 (P): C 177.360 177.360 177.053 0.307 RESID 147 (P): CA 62.489 62.489 64.141 -1.651 RESID 147 (P): CB 31.142 31.142 31.979 -0.837 RESID 148 (T): N 114.330 114.330 114.338 -0.008 RESID 148 (T): HA 4.215 4.215 4.371 -0.156 RESID 148 (T): C 174.234 174.234 176.078 -1.844 RESID 148 (T): CA 61.910 61.910 62.883 -0.973 RESID 148 (T): CB 68.944 68.944 68.395 0.549 RESID 148 (T): H 8.090 8.090 7.920 0.170 RESID 149 (S): N 116.989 116.989 118.628 -1.639 RESID 149 (S): HA 4.455 4.455 4.112 0.343 RESID 149 (S): C 178.575 178.575 175.894 2.681 RESID 149 (S): CA 57.499 57.499 61.613 -4.114 RESID 149 (S): CB 64.089 64.089 62.710 1.379 RESID 149 (S): H 8.250 8.250 7.718 0.532 RESID 150 (I): N 122.301 122.301 122.562 -0.261 RESID 150 (I): HA 4.074 4.074 3.730 0.344 RESID 150 (I): C 178.451 178.451 177.847 0.604 RESID 150 (I): CA 60.867 60.867 63.412 -2.545 RESID 150 (I): CB 40.220 40.220 36.678 3.542 RESID 150 (I): H 7.877 7.877 7.571 0.306 RESID 151 (L): N 118.864 118.864 117.545 1.319 RESID 151 (L): HA 3.853 3.853 4.191 -0.338 RESID 151 (L): C 177.608 177.608 177.882 -0.274 RESID 151 (L): CA 57.217 57.217 57.779 -0.562 RESID 151 (L): CB 40.788 40.788 41.429 -0.641 RESID 151 (L): H 7.544 7.544 7.651 -0.107 RESID 152 (D): N 115.736 115.736 119.412 -3.676 RESID 152 (D): HA 4.624 4.624 4.526 0.098 RESID 152 (D): C 175.772 175.772 176.698 -0.926 RESID 152 (D): CA 53.252 53.252 56.434 -3.182 RESID 152 (D): CB 40.410 40.410 41.852 -1.442 RESID 152 (D): H 7.610 7.610 7.952 -0.342 RESID 153 (I): N 121.699 121.699 121.854 -0.155 RESID 153 (I): HA 4.151 4.151 4.269 -0.118 RESID 153 (I): C 173.713 173.713 174.433 -0.720 RESID 153 (I): CA 59.402 59.402 60.969 -1.567 RESID 153 (I): CB 35.093 35.093 37.107 -2.014 RESID 153 (I): H 7.406 7.406 7.511 -0.105 RESID 154 (R): N 124.877 124.877 125.676 -0.799 RESID 154 (R): HA 4.750 4.750 4.994 -0.244 RESID 154 (R): C 175.723 175.723 175.052 0.671 RESID 154 (R): CA 53.838 53.838 54.131 -0.293 RESID 154 (R): CB 30.272 30.272 32.363 -2.091 RESID 154 (R): H 8.193 8.193 7.997 0.196 RESID 155 (Q): N 126.363 126.363 123.349 3.014 RESID 155 (Q): HA 3.720 3.720 3.886 -0.166 RESID 155 (Q): C 177.037 177.037 175.747 1.290 RESID 155 (Q): CA 54.875 54.875 54.490 0.384 RESID 155 (Q): CB 26.151 26.151 28.096 -1.945 RESID 155 (Q): H 7.647 7.647 8.087 -0.440 RESID 156 (G): N 116.439 116.439 115.152 1.287 RESID 156 (G): CA 44.465 44.465 43.265 1.200 RESID 156 (G): H 9.772 9.772 8.590 1.182 RESID 157 (P): HA 4.372 4.372 4.331 0.041 RESID 157 (P): C 178.551 178.551 177.028 1.523 RESID 157 (P): CA 64.832 64.832 64.807 0.025 RESID 157 (P): CB 30.857 30.857 32.294 -1.437 RESID 158 (K): N 116.364 116.364 117.858 -1.494 RESID 158 (K): HA 4.277 4.277 4.483 -0.206 RESID 158 (K): C 175.499 175.499 176.149 -0.650 RESID 158 (K): CA 54.423 54.423 55.425 -1.002 RESID 158 (K): CB 31.427 31.427 33.146 -1.719 RESID 158 (K): H 8.511 8.511 8.127 0.384 RESID 159 (E): N 125.580 125.580 120.678 4.902 RESID 159 (E): HA 4.537 4.537 4.495 0.042 RESID 159 (E): CA 54.874 54.874 53.915 0.959 RESID 159 (E): CB 30.993 30.993 30.177 0.816 RESID 159 (E): H 6.922 6.922 7.722 -0.800 RESID 160 (P): HA 4.556 4.556 4.563 -0.007 RESID 160 (P): C 177.410 177.410 176.744 0.666 RESID 161 (F): N 128.041 128.041 128.747 -0.706 RESID 161 (F): HA 4.381 4.381 4.771 -0.390 RESID 161 (F): C 176.740 176.740 177.212 -0.472 RESID 161 (F): CA 61.910 61.910 60.158 1.752 RESID 161 (F): CB 38.608 38.608 39.379 -0.771 RESID 161 (F): H 9.424 9.424 8.948 0.476 RESID 162 (R): N 115.115 115.115 118.681 -3.566 RESID 162 (R): HA 3.711 3.711 3.952 -0.241 RESID 162 (R): C 177.162 177.162 178.275 -1.113 RESID 162 (R): CA 59.695 59.695 59.593 0.102 RESID 162 (R): CB 29.646 29.646 29.169 0.477 RESID 162 (R): H 8.989 8.989 8.596 0.393 RESID 163 (D): N 118.239 118.239 118.557 -0.318 RESID 163 (D): HA 4.302 4.302 4.552 -0.250 RESID 163 (D): C 178.055 178.055 177.794 0.261 RESID 163 (D): CA 56.474 56.474 56.789 -0.315 RESID 163 (D): CB 39.644 39.644 40.479 -0.835 RESID 163 (D): H 6.863 6.863 8.253 -1.390 RESID 164 (Y): N 124.174 124.174 121.907 2.267 RESID 164 (Y): HA 4.455 4.455 4.115 0.340 RESID 164 (Y): C 177.459 177.459 177.433 0.026 RESID 164 (Y): CA 57.217 57.217 61.264 -4.046 RESID 164 (Y): CB 37.729 37.729 38.622 -0.893 RESID 164 (Y): H 7.469 7.469 8.132 -0.663 RESID 165 (V): N 119.955 119.955 118.140 1.815 RESID 165 (V): HA 2.690 2.690 3.108 -0.418 RESID 165 (V): C 177.658 177.658 177.016 0.642 RESID 165 (V): CA 66.013 66.013 64.783 1.230 RESID 165 (V): CB 30.857 30.857 30.841 0.016 RESID 165 (V): H 8.153 8.153 8.256 -0.103 RESID 166 (D): N 117.302 117.302 119.669 -2.367 RESID 166 (D): HA 4.389 4.389 3.912 0.477 RESID 166 (D): C 176.219 176.219 178.042 -1.823 RESID 166 (D): CA 57.220 57.220 57.043 0.177 RESID 166 (D): CB 40.220 40.220 40.748 -0.528 RESID 166 (D): H 7.444 7.444 7.345 0.099 RESID 167 (R): N 119.489 119.489 118.185 1.304 RESID 167 (R): HA 4.114 4.114 3.925 0.189 RESID 167 (R): C 176.293 176.293 178.101 -1.808 RESID 167 (R): CA 59.402 59.402 57.392 2.010 RESID 167 (R): CB 30.114 30.114 29.566 0.548 RESID 167 (R): H 7.845 7.845 7.437 0.408 RESID 168 (F): N 123.864 123.864 121.885 1.979 RESID 168 (F): HA 3.804 3.804 3.859 -0.055 RESID 168 (F): C 177.087 177.087 176.872 0.215 RESID 168 (F): CA 61.453 61.453 62.039 -0.586 RESID 168 (F): CB 36.715 36.715 38.583 -1.868 RESID 168 (F): H 8.912 8.912 7.411 1.501 RESID 169 (Y): N 116.052 116.052 115.183 0.869 RESID 169 (Y): HA 4.033 4.033 4.225 -0.192 RESID 169 (Y): C 175.673 175.673 177.473 -1.800 RESID 169 (Y): CA 61.317 61.317 58.485 2.832 RESID 169 (Y): CB 36.703 36.703 37.048 -0.345 RESID 169 (Y): H 8.517 8.517 7.681 0.836 RESID 170 (K): N 121.676 121.676 121.042 0.634 RESID 170 (K): HA 3.978 3.978 4.013 -0.035 RESID 170 (K): C 176.219 176.219 178.419 -2.200 RESID 170 (K): CA 59.695 59.695 60.077 -0.382 RESID 170 (K): CB 31.871 31.871 31.911 -0.040 RESID 170 (K): H 8.295 8.295 7.062 1.233 RESID 171 (T): N 116.791 116.791 116.030 0.761 RESID 171 (T): HA 3.951 3.951 3.982 -0.031 RESID 171 (T): C 179.096 179.096 176.686 2.410 RESID 171 (T): CA 66.432 66.432 66.442 -0.010 RESID 171 (T): CB 67.896 67.896 68.613 -0.717 RESID 171 (T): H 7.607 7.607 7.752 -0.145 RESID 172 (L): N 122.768 122.768 121.999 0.769 RESID 172 (L): HA 3.820 3.820 4.135 -0.315 RESID 172 (L): C 176.913 176.913 178.851 -1.938 RESID 172 (L): CA 57.352 57.352 56.940 0.412 RESID 172 (L): CB 41.537 41.537 41.818 -0.281 RESID 172 (L): H 7.874 7.874 7.461 0.413 RESID 173 (R): N 116.663 116.663 119.650 -2.987 RESID 173 (R): HA 4.135 4.135 4.050 0.085 RESID 173 (R): C 178.055 178.055 178.181 -0.126 RESID 173 (R): CA 57.645 57.645 59.031 -1.386 RESID 173 (R): CB 29.235 29.235 30.163 -0.928 RESID 173 (R): H 7.899 7.899 8.405 -0.506 RESID 174 (A): N 121.051 121.051 120.717 0.334 RESID 174 (A): HA 4.210 4.210 4.109 0.101 RESID 174 (A): C 175.648 175.648 177.400 -1.752 RESID 174 (A): CA 52.959 52.959 53.763 -0.804 RESID 174 (A): CB 17.520 17.520 19.024 -1.504 RESID 174 (A): H 7.520 7.520 7.761 -0.241 RESID 175 (E): N 117.846 117.846 116.488 1.358 RESID 175 (E): HA 4.239 4.239 4.543 -0.304 RESID 175 (E): C 176.765 176.765 174.766 1.999 RESID 175 (E): CA 55.888 55.888 54.943 0.945 RESID 175 (E): CB 29.082 29.082 30.963 -1.881 RESID 175 (E): H 7.782 7.782 7.639 0.143 RESID 176 (Q): N 118.239 118.239 118.013 0.226 RESID 176 (Q): HA 4.163 4.163 4.574 -0.411 RESID 176 (Q): C 178.551 178.551 174.020 4.531 RESID 176 (Q): CA 55.595 55.595 54.931 0.664 RESID 176 (Q): CB 27.982 27.982 30.930 -2.949 RESID 176 (Q): H 8.089 8.089 8.242 -0.153 RESID 177 (A): N 122.768 122.768 125.355 -2.587 RESID 177 (A): HA 4.285 4.285 4.554 -0.269 RESID 177 (A): C 176.616 176.616 176.658 -0.042 RESID 177 (A): CA 53.720 53.720 51.648 2.072 RESID 177 (A): CB 17.944 17.944 19.750 -1.806 RESID 177 (A): H 7.859 7.859 8.367 -0.508 RESID 178 (S): N 114.490 114.490 114.602 -0.112 RESID 178 (S): HA 4.356 4.356 4.631 -0.275 RESID 178 (S): C 174.706 174.706 173.986 0.720 RESID 178 (S): CA 57.645 57.645 58.061 -0.416 RESID 178 (S): CB 63.796 63.796 63.683 0.113 RESID 178 (S): H 8.086 8.086 8.397 -0.311 RESID 179 (Q): N 120.739 120.739 121.631 -0.892 RESID 179 (Q): HA 4.135 4.135 4.444 -0.309 RESID 179 (Q): C 177.286 177.286 175.122 2.164 RESID 179 (Q): CA 56.474 56.474 55.927 0.547 RESID 179 (Q): CB 28.064 28.064 29.936 -1.872 RESID 179 (Q): H 8.469 8.469 8.000 0.469 RESID 180 (E): N 118.864 118.864 121.204 -2.340 RESID 180 (E): HA 4.199 4.199 4.605 -0.406 RESID 180 (E): C 177.583 177.583 174.427 3.156 RESID 180 (E): CA 57.059 57.059 56.797 0.262 RESID 180 (E): CB 28.650 28.650 30.851 -2.201 RESID 180 (E): H 8.387 8.387 8.310 0.077 RESID 181 (V): N 120.114 120.114 120.496 -0.382 RESID 181 (V): HA 3.917 3.917 4.534 -0.617 RESID 181 (V): C 178.228 178.228 175.225 3.003 RESID 181 (V): CA 62.917 62.917 61.550 1.367 RESID 181 (V): CB 31.647 31.647 32.677 -1.030 RESID 181 (V): H 7.685 7.685 8.149 -0.464 RESID 182 (K): N 118.552 118.552 124.050 -5.498 RESID 182 (K): HA 4.129 4.129 4.376 -0.247 RESID 182 (K): C 177.930 177.930 176.678 1.252 RESID 182 (K): CA 56.766 56.766 56.776 -0.010 RESID 182 (K): CB 31.579 31.579 33.276 -1.697 RESID 182 (K): H 8.447 8.447 8.364 0.083 RESID 183 (N): N 118.864 118.864 116.939 1.925 RESID 183 (N): HA 4.670 4.670 4.738 -0.068 RESID 183 (N): C 178.327 178.327 175.423 2.904 RESID 183 (N): CA 53.545 53.545 53.912 -0.367 RESID 183 (N): CB 37.729 37.729 39.529 -1.800 RESID 183 (N): H 8.464 8.464 8.065 0.399 RESID 184 (A): N 122.301 122.301 123.353 -1.052 RESID 184 (A): HA 4.187 4.187 4.618 -0.431 RESID 184 (A): C 175.896 175.896 178.599 -2.703 RESID 184 (A): CA 52.666 52.666 54.204 -1.538 RESID 184 (A): CB 17.520 17.520 18.611 -1.091 RESID 184 (A): H 8.087 8.087 8.617 -0.530 RESID 185 (A): N 121.989 121.989 120.222 1.767 RESID 185 (A): HA 4.295 4.295 4.228 0.067 RESID 185 (A): C 176.070 176.070 179.263 -3.193 RESID 185 (A): CA 52.959 52.959 54.420 -1.461 RESID 185 (A): CB 17.227 17.227 18.493 -1.266 RESID 185 (A): H 8.254 8.254 8.205 0.049 RESID 186 (T): N 114.177 114.177 114.704 -0.527 RESID 186 (T): HA 3.932 3.932 4.299 -0.367 RESID 186 (T): C 180.064 180.064 176.717 3.347 RESID 186 (T): CA 64.246 64.246 66.377 -2.131 RESID 186 (T): CB 68.482 68.482 69.010 -0.528 RESID 186 (T): H 8.093 8.093 7.764 0.329 RESID 187 (E): N 118.864 118.864 122.277 -3.413 RESID 187 (E): HA 4.037 4.037 4.044 -0.007 RESID 187 (E): C 177.831 177.831 178.380 -0.549 RESID 187 (E): CA 58.524 58.524 60.064 -1.540 RESID 187 (E): CB 28.064 28.064 29.266 -1.202 RESID 187 (E): H 8.398 8.398 8.128 0.270 RESID 188 (T): N 111.677 111.677 114.301 -2.624 RESID 188 (T): HA 3.956 3.956 4.197 -0.241 RESID 188 (T): C 176.268 176.268 176.626 -0.358 RESID 188 (T): CA 64.381 64.381 65.212 -0.831 RESID 188 (T): CB 68.482 68.482 68.791 -0.309 RESID 188 (T): H 7.636 7.636 7.652 -0.016 RESID 189 (L): N 122.301 122.301 123.343 -1.042 RESID 189 (L): HA 4.105 4.105 4.370 -0.265 RESID 189 (L): C 177.261 177.261 178.857 -1.596 RESID 189 (L): CA 56.766 56.766 58.134 -1.368 RESID 189 (L): CB 41.829 41.829 41.143 0.686 RESID 189 (L): H 7.878 7.878 7.709 0.169 RESID 190 (L): N 119.489 119.489 120.395 -0.906 RESID 190 (L): HA 3.521 3.521 3.090 0.431 RESID 190 (L): C 177.583 177.583 178.930 -1.347 RESID 190 (L): CA 57.220 57.220 57.366 -0.146 RESID 190 (L): CB 41.392 41.392 41.557 -0.165 RESID 190 (L): H 7.512 7.512 8.025 -0.513 RESID 191 (V): N 116.364 116.364 117.275 -0.911 RESID 191 (V): HA 3.604 3.604 3.704 -0.100 RESID 191 (V): C 177.286 177.286 177.692 -0.406 RESID 191 (V): CA 66.013 66.013 65.883 0.130 RESID 191 (V): CB 31.286 31.286 31.355 -0.069 RESID 191 (V): H 7.480 7.480 7.592 -0.112 RESID 192 (Q): N 116.403 116.403 118.522 -2.119 RESID 192 (Q): HA 3.831 3.831 4.159 -0.328 RESID 192 (Q): C 177.534 177.534 177.637 -0.103 RESID 192 (Q): CA 58.974 58.974 58.409 0.565 RESID 192 (Q): CB 30.857 30.857 29.201 1.656 RESID 192 (Q): H 7.765 7.765 8.072 -0.307 RESID 193 (N): N 115.115 115.115 117.272 -2.157 RESID 193 (N): HA 4.827 4.827 4.707 0.120 RESID 193 (N): C 181.379 181.379 174.803 6.576 RESID 193 (N): CA 52.080 52.080 54.584 -2.504 RESID 193 (N): CB 37.729 37.729 38.992 -1.263 RESID 193 (N): H 7.768 7.768 8.115 -0.347 RESID 194 (A): N 124.176 124.176 122.084 2.092 RESID 194 (A): HA 4.270 4.270 4.240 0.030 RESID 194 (A): C 175.648 175.648 176.158 -0.510 RESID 194 (A): CA 51.202 51.202 51.849 -0.647 RESID 194 (A): CB 18.556 18.556 19.444 -0.888 RESID 194 (A): H 7.217 7.217 7.482 -0.265 RESID 195 (N): N 119.177 119.177 118.164 1.013 RESID 195 (N): HA 4.534 4.534 4.435 0.099 RESID 195 (N): CA 50.909 50.909 51.982 -1.073 RESID 195 (N): CB 34.800 34.800 37.886 -3.087 RESID 195 (N): H 8.992 8.992 8.191 0.801 RESID 196 (P): HA 4.269 4.269 4.218 0.051 RESID 196 (P): C 178.824 178.824 178.181 0.643 RESID 196 (P): CA 65.553 65.553 65.207 0.347 RESID 196 (P): CB 31.579 31.579 31.789 -0.210 RESID 197 (D): N 114.802 114.802 118.736 -3.934 RESID 197 (D): HA 4.292 4.292 4.274 0.018 RESID 197 (D): C 179.022 179.022 177.953 1.069 RESID 197 (D): CA 56.307 56.307 58.015 -1.708 RESID 197 (D): CB 40.806 40.806 39.897 0.909 RESID 197 (D): H 7.623 7.623 8.477 -0.854 RESID 198 (C): N 115.739 115.739 117.924 -2.185 RESID 198 (C): HA 4.243 4.243 3.955 0.288 RESID 198 (C): C 176.343 176.343 176.678 -0.335 RESID 198 (C): CA 62.917 62.917 61.446 1.471 RESID 198 (C): CB 27.323 27.323 26.906 0.417 RESID 198 (C): H 8.469 8.469 8.379 0.090 RESID 199 (K): N 121.051 121.051 119.657 1.394 RESID 199 (K): HA 4.202 4.202 3.889 0.313 RESID 199 (K): C 176.616 176.616 178.988 -2.372 RESID 199 (K): CA 59.560 59.560 60.148 -0.588 RESID 199 (K): CB 31.579 31.579 31.814 -0.235 RESID 199 (K): H 9.401 9.401 7.418 1.983 RESID 200 (T): N 112.302 112.302 115.709 -3.407 RESID 200 (T): HA 3.728 3.728 4.031 -0.303 RESID 200 (T): C 176.318 176.318 176.915 -0.597 RESID 200 (T): CA 66.139 66.139 67.041 -0.902 RESID 200 (T): CB 68.189 68.189 68.638 -0.449 RESID 200 (T): H 7.512 7.512 7.834 -0.322 RESID 201 (I): N 121.676 121.676 121.044 0.632 RESID 201 (I): HA 3.587 3.587 3.747 -0.160 RESID 201 (I): C 177.261 177.261 177.928 -0.667 RESID 201 (I): CA 64.246 64.246 64.865 -0.619 RESID 201 (I): CB 37.143 37.143 37.737 -0.594 RESID 201 (I): H 6.704 6.704 7.326 -0.622 RESID 202 (L): N 118.239 118.239 121.155 -2.916 RESID 202 (L): HA 3.682 3.682 3.989 -0.307 RESID 202 (L): C 178.228 178.228 178.603 -0.375 RESID 202 (L): CA 56.766 56.766 57.887 -1.121 RESID 202 (L): CB 41.829 41.829 40.912 0.917 RESID 202 (L): H 8.421 8.421 8.278 0.143 RESID 203 (K): N 118.425 118.425 119.882 -1.457 RESID 203 (K): HA 3.936 3.936 4.044 -0.108 RESID 203 (K): C 178.253 178.253 178.326 -0.073 RESID 203 (K): CA 58.231 58.231 59.380 -1.149 RESID 203 (K): CB 30.993 30.993 32.224 -1.231 RESID 203 (K): H 8.403 8.403 8.181 0.222 RESID 204 (A): N 119.177 119.177 121.220 -2.043 RESID 204 (A): HA 4.181 4.181 4.311 -0.130 RESID 204 (A): C 178.699 178.699 178.594 0.105 RESID 204 (A): CA 53.116 53.116 53.728 -0.612 RESID 204 (A): CB 17.227 17.227 18.892 -1.665 RESID 204 (A): H 7.061 7.061 7.549 -0.488 RESID 205 (L): N 117.302 117.302 119.421 -2.119 RESID 205 (L): HA 4.094 4.094 4.418 -0.324 RESID 205 (L): C 178.303 178.303 177.219 1.084 RESID 205 (L): CA 56.045 56.045 55.532 0.513 RESID 205 (L): CB 41.392 41.392 43.271 -1.879 RESID 205 (L): H 7.329 7.329 7.772 -0.443 RESID 206 (G): N 103.866 103.866 106.525 -2.659 RESID 206 (G): CA 43.880 43.880 44.007 -0.127 RESID 206 (G): H 7.355 7.355 8.112 -0.757 RESID 207 (P): HA 4.451 4.451 4.323 0.128 RESID 207 (P): C 178.055 178.055 178.247 -0.192 RESID 207 (P): CA 62.917 62.917 63.003 -0.086 RESID 207 (P): CB 30.700 30.700 31.910 -1.210 RESID 208 (G): N 109.178 109.178 106.804 2.374 RESID 208 (G): CA 44.758 44.758 44.783 -0.026 RESID 208 (G): H 8.684 8.684 8.768 -0.084 RESID 209 (A): N 122.926 122.926 123.439 -0.513 RESID 209 (A): HA 4.337 4.337 4.323 0.014 RESID 209 (A): C 177.608 177.608 176.896 0.712 RESID 209 (A): CA 52.531 52.531 52.069 0.462 RESID 209 (A): CB 17.970 17.970 19.651 -1.681 RESID 209 (A): H 7.053 7.053 7.841 -0.788 RESID 210 (T): N 112.615 112.615 113.531 -0.916 RESID 210 (T): HA 4.356 4.356 4.457 -0.101 RESID 210 (T): C 174.904 174.904 175.762 -0.858 RESID 210 (T): CA 59.560 59.560 60.849 -1.289 RESID 210 (T): CB 70.703 70.703 70.346 0.358 RESID 210 (T): H 8.467 8.467 8.024 0.443 RESID 211 (L): N 121.989 121.989 124.160 -2.171 RESID 211 (L): HA 4.262 4.262 4.153 0.109 RESID 211 (L): C 179.002 179.002 178.312 0.690 RESID 211 (L): CA 57.352 57.352 58.114 -0.762 RESID 211 (L): CB 40.072 40.072 42.004 -1.932 RESID 211 (L): H 8.837 8.837 8.681 0.156 RESID 212 (E): N 117.011 117.011 118.036 -1.025 RESID 212 (E): HA 3.943 3.943 3.956 -0.013 RESID 212 (E): C 181.230 181.230 178.467 2.763 RESID 212 (E): CA 59.695 59.695 59.415 0.280 RESID 212 (E): CB 28.357 28.357 29.611 -1.254 RESID 212 (E): H 8.505 8.505 8.121 0.384 RESID 213 (E): N 120.427 120.427 120.310 0.117 RESID 213 (E): HA 3.874 3.874 4.089 -0.215 RESID 213 (E): C 180.014 180.014 178.929 1.085 RESID 213 (E): CA 58.524 58.524 59.254 -0.730 RESID 213 (E): CB 29.384 29.384 29.484 -0.100 RESID 213 (E): H 7.690 7.690 7.763 -0.073 RESID 214 (M): N 118.552 118.552 118.830 -0.278 RESID 214 (M): HA 4.019 4.019 4.047 -0.028 RESID 214 (M): C 177.335 177.335 178.488 -1.153 RESID 214 (M): CA 59.695 59.695 60.017 -0.323 RESID 214 (M): CB 32.164 32.164 32.745 -0.581 RESID 214 (M): H 8.446 8.446 8.305 0.141 RESID 215 (M): N 116.364 116.364 119.253 -2.889 RESID 215 (M): HA 4.119 4.119 4.265 -0.146 RESID 215 (M): C 174.284 174.284 178.136 -3.852 RESID 215 (M): CA 58.524 58.524 58.837 -0.313 RESID 215 (M): CB 31.871 31.871 32.095 -0.224 RESID 215 (M): H 8.514 8.514 8.322 0.192 RESID 216 (T): N 116.052 116.052 116.163 -0.111 RESID 216 (T): HA 3.788 3.788 3.926 -0.138 RESID 216 (T): C 176.616 176.616 176.393 0.223 RESID 216 (T): CA 65.553 65.553 67.406 -1.853 RESID 216 (T): CB 67.896 67.896 68.627 -0.731 RESID 216 (T): H 8.255 8.255 7.843 0.412 RESID 217 (A): N 122.301 122.301 124.376 -2.075 RESID 217 (A): HA 4.229 4.229 4.125 0.104 RESID 217 (A): C 180.064 180.064 179.340 0.724 RESID 217 (A): CA 54.289 54.289 55.190 -0.901 RESID 217 (A): CB 18.106 18.106 18.195 -0.089 RESID 217 (A): H 7.874 7.874 8.034 -0.160 RESID 218 (C): N 110.115 110.115 117.356 -7.241 RESID 218 (C): HA 4.302 4.302 4.057 0.245 RESID 218 (C): C 175.400 175.400 176.415 -1.015 RESID 218 (C): CA 59.565 59.565 62.199 -2.634 RESID 218 (C): CB 27.949 27.949 27.138 0.811 RESID 218 (C): H 7.271 7.271 8.097 -0.826 RESID 219 (Q): N 121.364 121.364 118.766 2.598 RESID 219 (Q): HA 4.186 4.186 4.220 -0.034 RESID 219 (Q): C 176.442 176.442 177.834 -1.392 RESID 219 (Q): CA 57.803 57.803 58.223 -0.420 RESID 219 (Q): CB 27.920 27.920 28.955 -1.035 RESID 219 (Q): H 7.425 7.425 7.892 -0.467 RESID 220 (G): N 109.490 109.490 107.996 1.494 RESID 220 (G): C 177.355 177.355 174.897 2.458 RESID 220 (G): CA 44.465 44.465 45.762 -1.297 RESID 220 (G): H 8.597 8.597 8.071 0.526 RESID 221 (V): N 120.114 120.114 119.763 0.351 RESID 221 (V): HA 3.888 3.888 4.018 -0.130 RESID 221 (V): C 176.938 176.938 177.095 -0.157 RESID 221 (V): CA 62.624 62.624 63.448 -0.824 RESID 221 (V): CB 30.407 30.407 32.721 -2.314 RESID 221 (V): H 7.284 7.284 7.328 -0.044 RESID 222 (G): N 115.427 115.427 110.987 4.440 RESID 222 (G): C 174.036 174.036 174.520 -0.484 RESID 222 (G): CA 44.173 44.173 45.479 -1.306 RESID 222 (G): H 8.665 8.665 8.725 -0.060 RESID 223 (G): N 107.928 107.928 109.501 -1.573 RESID 223 (G): CA 43.158 43.158 44.635 -1.477 RESID 223 (G): H 7.913 7.913 7.872 0.041 RESID 224 (P): HA 4.418 4.418 4.606 -0.188 RESID 224 (P): C 177.806 177.806 177.336 0.470 RESID 224 (P): CA 62.624 62.624 62.726 -0.102 RESID 224 (P): CB 30.441 30.441 32.847 -2.406 RESID 225 (G): N 108.553 108.553 106.050 2.503 RESID 225 (G): C 173.962 173.962 173.687 0.275 RESID 225 (G): CA 44.758 44.758 44.834 -0.076 RESID 225 (G): H 8.449 8.449 8.489 -0.040 RESID 226 (H): N 118.239 118.239 117.848 0.391 RESID 226 (H): HA 4.584 4.584 4.937 -0.353 RESID 226 (H): C 174.433 174.433 174.826 -0.393 RESID 226 (H): CA 55.302 55.302 54.877 0.425 RESID 226 (H): CB 29.100 29.100 30.443 -1.343 RESID 226 (H): H 8.156 8.156 7.750 0.406 RESID 227 (K): N 121.676 121.676 120.485 1.191 RESID 227 (K): HA 4.290 4.290 4.285 0.005 RESID 227 (K): C 175.896 175.896 176.527 -0.631 RESID 227 (K): CA 55.595 55.595 55.883 -0.288 RESID 227 (K): CB 30.407 30.407 32.988 -2.581 RESID 227 (K): H 8.313 8.313 8.454 -0.141 RESID 228 (A): N 124.801 124.801 123.298 1.503 RESID 228 (A): HA 4.229 4.229 4.382 -0.153 RESID 228 (A): C 177.509 177.509 177.666 -0.157 RESID 228 (A): CA 51.202 51.202 51.946 -0.744 RESID 228 (A): CB 17.813 17.813 18.884 -1.071 RESID 228 (A): H 8.283 8.283 8.301 -0.018 RESID 229 (R): N 120.427 120.427 124.236 -3.809 RESID 229 (R): HA 4.326 4.326 4.253 0.073 RESID 229 (R): C 176.045 176.045 176.029 0.016 RESID 229 (R): CA 55.302 55.302 56.459 -1.157 RESID 229 (R): CB 28.064 28.064 30.969 -2.905 RESID 229 (R): H 8.328 8.328 8.603 -0.275 RESID 230 (V): N 121.051 121.051 119.552 1.499 RESID 230 (V): HA 4.067 4.067 4.272 -0.205 RESID 230 (V): C 173.143 173.143 175.279 -2.136 RESID 230 (V): CA 61.745 61.745 61.564 0.181 RESID 230 (V): CB 31.579 31.579 33.402 -1.823 RESID 230 (V): H 8.043 8.043 8.198 -0.155 N HA C CA CB H RESID 2 (I): 2.321 -0.208 -1.246 -1.361 -1.098 0.705 RESID 3 (V): -3.159 -0.330 -1.206 1.206 -1.328 0.411 RESID 4 (Q): -1.015 -0.039 1.245 0.427 1.190 -0.172 RESID 5 (N): 3.297 0.109 -3.704 0.022 -0.671 0.525 RESID 6 (L): 1.199 -0.131 0.724 -1.081 0.578 -0.539 RESID 7 (Q): -0.564 -0.071 -0.398 -0.135 0.205 -0.372 RESID 8 (G): 0.114 ----- 0.390 -0.075 ----- 0.062 RESID 9 (Q): -0.105 -0.060 0.192 0.051 -0.271 -0.210 RESID 10 (M): -2.904 -0.377 -1.581 -0.696 -1.359 0.017 RESID 11 (V): 3.084 -0.666 0.044 2.611 -3.618 0.186 RESID 12 (H): -2.755 0.169 -0.049 -2.896 -0.974 -0.062 RESID 13 (Q): -1.404 -0.251 -0.137 -0.596 -1.809 -0.166 RESID 14 (A): 0.519 0.224 0.453 0.735 -1.592 -0.085 RESID 15 (I): 2.127 0.044 -1.545 -1.498 -0.897 -0.344 RESID 16 (S): -0.247 -0.119 ----- -0.210 0.171 0.006 RESID 17 (P): ----- -0.190 -0.097 -0.268 -0.591 ----- RESID 18 (R): -2.342 -0.027 1.044 -1.454 -0.438 -0.888 RESID 19 (T): 4.673 -0.339 0.269 -1.871 0.586 -0.220 RESID 20 (L): -1.501 -0.395 -0.557 -0.363 -1.077 0.308 RESID 21 (N): -0.738 -0.273 -1.827 0.243 2.333 -0.227 RESID 22 (A): -2.615 0.005 0.500 0.127 -0.319 -0.423 RESID 23 (W): 1.229 0.226 -2.264 -2.793 0.587 -0.348 RESID 24 (V): -3.119 0.240 0.214 0.840 1.455 1.354 RESID 25 (K): -4.327 0.051 -0.191 -0.353 -1.838 -0.293 RESID 26 (V): -1.155 0.171 -0.726 -1.569 -0.840 -0.145 RESID 27 (V): 0.139 -0.505 1.573 -0.732 -1.237 -0.371 RESID 28 (E): 2.077 0.021 0.002 0.723 -0.181 0.638 RESID 29 (E): -3.243 -0.010 0.996 -0.947 1.600 0.025 RESID 30 (K): -0.839 -0.244 0.420 -0.593 -2.693 0.578 RESID 31 (A): 2.456 -0.403 -1.112 -1.396 -1.907 -0.155 RESID 32 (F): -6.424 -0.222 -0.449 0.211 -2.394 -1.109 RESID 33 (S): -4.210 0.208 ----- -1.212 -0.097 -0.885 RESID 34 (P): ----- -0.151 0.397 1.030 -0.361 ----- RESID 35 (E): -0.623 -0.230 1.627 1.430 0.280 -0.238 RESID 36 (V): -3.917 0.086 1.411 -0.125 -0.594 0.726 RESID 37 (I): -2.312 0.103 ----- 0.148 6.862 -0.190 RESID 38 (P): ----- 0.133 1.085 -1.527 -1.060 ----- RESID 39 (M): -3.153 0.136 -2.863 -0.175 -0.418 -0.728 RESID 40 (F): 3.161 0.143 0.427 2.117 4.761 0.270 RESID 41 (S): -1.673 -0.370 -0.757 0.926 -2.175 0.400 RESID 42 (A): -2.445 -0.063 0.559 0.850 -1.211 -0.495 RESID 43 (L): -0.517 -0.198 -1.027 0.862 -0.489 -0.275 RESID 44 (S): -0.660 -0.368 0.197 1.681 -0.195 -0.392 RESID 45 (E): 2.371 -0.064 0.900 0.373 -0.357 -0.178 RESID 46 (G): 2.245 ----- 0.618 0.630 ----- 0.251 RESID 47 (A): -3.924 0.450 1.948 -0.559 -0.330 -0.310 RESID 48 (T): -2.219 -0.368 ----- 0.274 -3.989 0.330 RESID 49 (P): ----- ----- 0.858 ----- ----- ----- RESID 50 (Q): -0.573 -0.004 2.994 0.048 -1.122 -0.369 RESID 51 (D): -2.717 0.033 0.297 0.574 2.272 -0.524 RESID 52 (L): -0.217 0.492 -0.183 -0.805 0.209 0.905 RESID 53 (N): 1.371 0.119 0.315 0.712 -1.460 0.007 RESID 54 (T): 2.048 0.025 1.731 -0.720 -0.659 0.003 RESID 55 (M): 1.386 0.429 ----- 1.441 0.778 -0.018 RESID 56 (L): 4.840 -0.013 -0.083 0.532 -0.481 0.225 RESID 57 (N): -4.121 -0.196 -0.200 -0.742 -0.829 0.432 RESID 58 (T): -4.282 -0.411 -0.467 2.308 0.186 -0.742 RESID 59 (V): -0.789 -0.505 -1.250 -0.497 -1.146 -0.247 RESID 60 (G): 5.402 ----- ----- -0.292 ----- 0.205 RESID 61 (G): -2.725 ----- 0.824 0.679 ----- 0.071 RESID 62 (H): -4.480 -0.235 -0.321 1.951 -0.852 -0.461 RESID 63 (Q): -4.706 0.221 1.519 0.434 0.358 0.190 RESID 64 (A): -0.127 0.065 1.307 0.067 -0.110 0.126 RESID 65 (A): 0.827 -0.047 -0.212 -0.092 0.015 0.198 RESID 66 (M): -1.984 0.137 -0.178 -2.401 -1.837 -0.099 RESID 67 (Q): 1.011 0.035 1.160 -0.143 -0.859 -0.036 RESID 68 (M): 0.146 0.023 ----- -0.242 -0.938 -0.183 RESID 69 (L): 1.135 -0.174 0.330 0.185 -0.123 0.206 RESID 70 (K): -0.109 0.125 -0.468 -0.561 -0.274 0.353 RESID 71 (E): -0.166 -0.003 0.384 -0.592 -1.069 0.134 RESID 72 (T): 0.890 -0.157 0.119 -0.244 0.569 -0.158 RESID 73 (I): 0.078 0.242 -0.295 -3.433 0.189 -0.014 RESID 74 (N): -2.966 -0.292 0.679 -0.390 -1.024 0.255 RESID 75 (E): 2.465 0.064 0.059 -0.335 -0.628 -0.363 RESID 76 (E): 0.698 0.313 -0.030 -1.035 1.598 0.535 RESID 77 (A): 1.301 -0.395 -0.901 -1.083 -1.388 0.435 RESID 78 (A): -2.622 0.257 0.833 -1.430 0.251 -0.523 RESID 79 (E): 4.258 0.082 -2.458 -0.233 -0.581 -0.234 RESID 80 (W): -0.472 -0.170 1.732 1.153 ----- 0.114 RESID 81 (D): -1.452 -0.102 0.520 0.055 -0.895 -0.160 RESID 82 (R): 0.174 -0.180 0.678 1.095 -0.187 0.016 RESID 83 (L): -1.872 -0.434 -0.798 -0.829 -0.951 -0.200 RESID 84 (H): 0.019 -0.014 ----- -0.062 -3.013 -0.060 RESID 85 (P): ----- 0.231 2.034 0.768 -1.032 ----- RESID 86 (V): -0.506 0.244 0.228 -0.038 -0.026 0.337 RESID 87 (H): 4.025 0.166 -0.972 -1.238 1.363 0.365 RESID 88 (A): 0.745 0.160 -0.472 -1.535 0.706 0.097 RESID 89 (G): -3.536 ----- ----- -0.048 ----- 0.099 RESID 90 (P): ----- -0.085 0.499 0.238 -0.281 ----- RESID 91 (I): 1.201 -0.170 -0.051 -1.167 -1.088 -0.047 RESID 92 (A): -1.966 -0.357 ----- 0.810 -2.677 -0.310 RESID 93 (P): ----- 0.077 0.661 -0.302 -0.345 ----- RESID 94 (G): -2.552 ----- -0.284 0.454 ----- -0.096 RESID 95 (Q): -0.824 -0.015 -1.384 -1.101 -1.768 -0.046 RESID 96 (M): 0.643 0.083 0.097 -1.521 1.802 -0.278 RESID 97 (R): 4.069 -0.028 0.572 -0.033 -2.004 0.733 RESID 98 (E): 3.366 -0.371 ----- 0.064 -0.661 0.108 RESID 99 (P): ----- -0.194 0.905 -0.283 1.048 ----- RESID 100 (R): 2.425 0.066 ----- -1.432 -4.962 1.797 RESID 101 (G): 8.147 ----- -0.541 0.793 ----- -1.704 RESID 102 (S): -0.404 -0.111 1.013 -0.719 -0.692 0.832 RESID 103 (D): 1.303 -0.245 0.627 0.455 -5.576 -0.710 RESID 104 (I): 2.822 -0.696 -3.562 -1.258 1.732 -1.024 RESID 105 (A): -5.791 -0.672 -0.147 -2.286 -2.321 -0.480 RESID 106 (G): -4.939 ----- -2.201 ----- ----- -0.780 RESID 107 (T): -1.186 0.576 1.354 -1.963 0.399 -0.144 RESID 108 (T): -4.631 0.012 -0.706 -0.389 -0.354 -1.073 RESID 109 (S): -6.198 0.616 -0.580 -5.223 2.049 -0.509 RESID 110 (T): -2.941 -0.026 0.605 -2.139 -0.594 0.505 RESID 111 (L): -2.622 0.113 -0.865 -0.472 -0.231 -0.085 RESID 112 (Q): -3.860 -0.138 1.469 1.010 0.089 -0.426 RESID 113 (E): -0.962 -0.648 -1.731 ----- ----- -0.745 RESID 114 (Q): -3.032 0.183 0.583 -0.256 0.963 -0.228 RESID 115 (I): -1.827 0.080 1.110 -1.603 0.696 0.206 RESID 116 (G): 12.004 ----- 0.511 1.542 ----- -0.100 RESID 117 (W): -1.987 -0.057 0.438 3.050 -2.558 0.410 RESID 118 (M): -2.963 -0.052 -0.378 0.819 -2.727 0.329 RESID 119 (T): -7.384 0.308 -0.892 -2.028 0.792 -0.046 RESID 120 (H): 3.794 -0.452 -2.087 1.785 ----- -0.583 RESID 121 (N): -1.704 0.339 ----- -2.590 0.297 -0.871 RESID 122 (P): ----- ----- ----- ----- 2.326 ----- RESID 123 (P): ----- 0.174 0.529 0.398 0.647 ----- RESID 124 (I): -2.174 -0.092 ----- 1.393 1.395 0.877 RESID 125 (P): ----- -0.079 -0.880 -0.344 2.336 ----- RESID 126 (V): -5.314 -0.628 -0.168 0.036 -1.802 0.563 RESID 127 (G): -1.507 ----- ----- 0.106 ----- -0.392 RESID 128 (E): 0.491 0.162 0.814 -0.783 -0.292 -1.013 RESID 129 (I): 6.039 -0.002 -0.789 1.841 2.242 0.999 RESID 130 (Y): -5.731 -0.408 1.254 ----- ----- 0.270 RESID 131 (K): -1.523 -0.200 -1.580 1.120 0.147 -0.902 RESID 132 (R): -2.686 0.109 ----- -1.441 -1.089 -0.056 RESID 133 (W): 1.694 0.121 -0.658 0.241 -0.831 0.159 RESID 134 (I): 0.860 -0.037 -0.170 0.340 0.925 -0.249 RESID 135 (I): 1.324 -0.337 0.227 1.891 1.592 0.530 RESID 136 (L): 0.325 0.312 1.489 -0.310 -0.461 0.008 RESID 137 (G): 1.549 ----- -0.426 -2.264 ----- -0.237 RESID 138 (L): -1.917 0.005 0.409 1.229 -0.442 1.537 RESID 139 (N): -1.526 0.033 -0.239 1.232 0.099 0.295 RESID 140 (K): -1.187 0.059 -1.410 0.320 0.078 0.045 RESID 141 (I): -0.349 0.208 0.308 0.676 0.036 -0.639 RESID 142 (V): 0.327 1.166 0.405 -0.837 0.101 0.708 RESID 143 (R): -1.645 0.168 -0.252 0.139 ----- -0.261 RESID 144 (M): -1.068 0.066 0.321 -1.059 -0.635 0.512 RESID 145 (Y): 5.165 -0.263 0.966 3.482 0.901 0.992 RESID 146 (S): 0.959 -0.339 ----- 2.071 -0.830 0.322 RESID 147 (P): ----- -0.336 0.307 -1.651 -0.837 ----- RESID 148 (T): -0.008 -0.156 -1.844 -0.973 0.549 0.170 RESID 149 (S): -1.639 0.343 2.681 -4.114 1.379 0.532 RESID 150 (I): -0.261 0.344 0.604 -2.545 3.542 0.306 RESID 151 (L): 1.319 -0.338 -0.274 -0.562 -0.641 -0.107 RESID 152 (D): -3.676 0.098 -0.926 -3.182 -1.442 -0.342 RESID 153 (I): -0.155 -0.118 -0.720 -1.567 -2.014 -0.105 RESID 154 (R): -0.799 -0.244 0.671 -0.293 -2.091 0.196 RESID 155 (Q): 3.014 -0.166 1.290 0.384 -1.945 -0.440 RESID 156 (G): 1.287 ----- ----- 1.200 ----- 1.182 RESID 157 (P): ----- 0.041 1.523 0.025 -1.437 ----- RESID 158 (K): -1.494 -0.206 -0.650 -1.002 -1.719 0.384 RESID 159 (E): 4.902 0.042 ----- 0.959 0.816 -0.800 RESID 160 (P): ----- -0.007 0.666 ----- ----- ----- RESID 161 (F): -0.706 -0.390 -0.472 1.752 -0.771 0.476 RESID 162 (R): -3.566 -0.241 -1.113 0.102 0.477 0.393 RESID 163 (D): -0.318 -0.250 0.261 -0.315 -0.835 -1.390 RESID 164 (Y): 2.267 0.340 0.026 -4.046 -0.893 -0.663 RESID 165 (V): 1.815 -0.418 0.642 1.230 0.016 -0.103 RESID 166 (D): -2.367 0.477 -1.823 0.177 -0.528 0.099 RESID 167 (R): 1.304 0.189 -1.808 2.010 0.548 0.408 RESID 168 (F): 1.979 -0.055 0.215 -0.586 -1.868 1.501 RESID 169 (Y): 0.869 -0.192 -1.800 2.832 -0.345 0.836 RESID 170 (K): 0.634 -0.035 -2.200 -0.382 -0.040 1.233 RESID 171 (T): 0.761 -0.031 2.410 -0.010 -0.717 -0.145 RESID 172 (L): 0.769 -0.315 -1.938 0.412 -0.281 0.413 RESID 173 (R): -2.987 0.085 -0.126 -1.386 -0.928 -0.506 RESID 174 (A): 0.334 0.101 -1.752 -0.804 -1.504 -0.241 RESID 175 (E): 1.358 -0.304 1.999 0.945 -1.881 0.143 RESID 176 (Q): 0.226 -0.411 4.531 0.664 -2.949 -0.153 RESID 177 (A): -2.587 -0.269 -0.042 2.072 -1.806 -0.508 RESID 178 (S): -0.112 -0.275 0.720 -0.416 0.113 -0.311 RESID 179 (Q): -0.892 -0.309 2.164 0.547 -1.872 0.469 RESID 180 (E): -2.340 -0.406 3.156 0.262 -2.201 0.077 RESID 181 (V): -0.382 -0.617 3.003 1.367 -1.030 -0.464 RESID 182 (K): -5.498 -0.247 1.252 -0.010 -1.697 0.083 RESID 183 (N): 1.925 -0.068 2.904 -0.367 -1.800 0.399 RESID 184 (A): -1.052 -0.431 -2.703 -1.538 -1.091 -0.530 RESID 185 (A): 1.767 0.067 -3.193 -1.461 -1.266 0.049 RESID 186 (T): -0.527 -0.367 3.347 -2.131 -0.528 0.329 RESID 187 (E): -3.413 -0.007 -0.549 -1.540 -1.202 0.270 RESID 188 (T): -2.624 -0.241 -0.358 -0.831 -0.309 -0.016 RESID 189 (L): -1.042 -0.265 -1.596 -1.368 0.686 0.169 RESID 190 (L): -0.906 0.431 -1.347 -0.146 -0.165 -0.513 RESID 191 (V): -0.911 -0.100 -0.406 0.130 -0.069 -0.112 RESID 192 (Q): -2.119 -0.328 -0.103 0.565 1.656 -0.307 RESID 193 (N): -2.157 0.120 6.576 -2.504 -1.263 -0.347 RESID 194 (A): 2.092 0.030 -0.510 -0.647 -0.888 -0.265 RESID 195 (N): 1.013 0.099 ----- -1.073 -3.087 0.801 RESID 196 (P): ----- 0.051 0.643 0.347 -0.210 ----- RESID 197 (D): -3.934 0.018 1.069 -1.708 0.909 -0.854 RESID 198 (C): -2.185 0.288 -0.335 1.471 0.417 0.090 RESID 199 (K): 1.394 0.313 -2.372 -0.588 -0.235 1.983 RESID 200 (T): -3.407 -0.303 -0.597 -0.902 -0.449 -0.322 RESID 201 (I): 0.632 -0.160 -0.667 -0.619 -0.594 -0.622 RESID 202 (L): -2.916 -0.307 -0.375 -1.121 0.917 0.143 RESID 203 (K): -1.457 -0.108 -0.073 -1.149 -1.231 0.222 RESID 204 (A): -2.043 -0.130 0.105 -0.612 -1.665 -0.488 RESID 205 (L): -2.119 -0.324 1.084 0.513 -1.879 -0.443 RESID 206 (G): -2.659 ----- ----- -0.127 ----- -0.757 RESID 207 (P): ----- 0.128 -0.192 -0.086 -1.210 ----- RESID 208 (G): 2.374 ----- ----- -0.026 ----- -0.084 RESID 209 (A): -0.513 0.014 0.712 0.462 -1.681 -0.788 RESID 210 (T): -0.916 -0.101 -0.858 -1.289 0.358 0.443 RESID 211 (L): -2.171 0.109 0.690 -0.762 -1.932 0.156 RESID 212 (E): -1.025 -0.013 2.763 0.280 -1.254 0.384 RESID 213 (E): 0.117 -0.215 1.085 -0.730 -0.100 -0.073 RESID 214 (M): -0.278 -0.028 -1.153 -0.323 -0.581 0.141 RESID 215 (M): -2.889 -0.146 -3.852 -0.313 -0.224 0.192 RESID 216 (T): -0.111 -0.138 0.223 -1.853 -0.731 0.412 RESID 217 (A): -2.075 0.104 0.724 -0.901 -0.089 -0.160 RESID 218 (C): -7.241 0.245 -1.015 -2.634 0.811 -0.826 RESID 219 (Q): 2.598 -0.034 -1.392 -0.420 -1.035 -0.467 RESID 220 (G): 1.494 ----- 2.458 -1.297 ----- 0.526 RESID 221 (V): 0.351 -0.130 -0.157 -0.824 -2.314 -0.044 RESID 222 (G): 4.440 ----- -0.484 -1.306 ----- -0.060 RESID 223 (G): -1.573 ----- ----- -1.477 ----- 0.041 RESID 224 (P): ----- -0.188 0.470 -0.102 -2.406 ----- RESID 225 (G): 2.503 ----- 0.275 -0.076 ----- -0.040 RESID 226 (H): 0.391 -0.353 -0.393 0.425 -1.343 0.406 RESID 227 (K): 1.191 0.005 -0.631 -0.288 -2.581 -0.141 RESID 228 (A): 1.503 -0.153 -0.157 -0.744 -1.071 -0.018 RESID 229 (R): -3.809 0.073 0.016 -1.157 -2.905 -0.275 RESID 230 (V): 1.499 -0.205 -2.136 0.181 -1.823 -0.155 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 212 Average Difference: 0.492 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 246 Average Difference: 0.026 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.402 ppm Count: 206 Average Difference: -0.019 +/- 1.405 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 224 Average Difference: 0.265 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.537 ppm Count: 205 Average Difference: 0.516 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 212 Average Difference: 0.011 +/- 0.532 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.544 -0.043 RESID 1 (P): C 171.754 171.754 175.278 -3.524 RESID 1 (P): CA 62.489 62.489 63.139 -0.650 RESID 1 (P): CB 32.607 32.607 31.887 0.719 RESID 2 (I): N 121.989 121.989 123.717 -1.728 RESID 2 (I): HA 4.387 4.387 4.357 0.030 RESID 2 (I): C 174.929 174.929 174.878 0.051 RESID 2 (I): CA 59.560 59.560 60.347 -0.787 RESID 2 (I): CB 38.315 38.315 41.741 -3.426 RESID 2 (I): H 8.832 8.832 8.102 0.730 RESID 3 (V): N 123.864 123.864 123.736 0.128 RESID 3 (V): HA 4.064 4.064 4.639 -0.575 RESID 3 (V): C 173.385 173.385 173.979 -0.594 RESID 3 (V): CA 61.317 61.317 59.726 1.591 RESID 3 (V): CB 32.457 32.457 34.570 -2.113 RESID 3 (V): H 8.918 8.918 8.647 0.271 RESID 4 (Q): N 121.989 121.989 120.547 1.442 RESID 4 (Q): HA 4.505 4.505 4.656 -0.151 RESID 4 (Q): C 176.740 176.740 175.154 1.586 RESID 4 (Q): CA 55.302 55.302 54.439 0.863 RESID 4 (Q): CB 30.993 30.993 30.994 -0.001 RESID 4 (Q): H 8.308 8.308 8.318 -0.010 RESID 5 (N): N 124.877 124.877 124.235 0.642 RESID 5 (N): HA 4.695 4.695 4.517 0.178 RESID 5 (N): C 174.036 174.036 177.465 -3.429 RESID 5 (N): CA 54.288 54.288 54.530 -0.242 RESID 5 (N): CB 38.901 38.901 39.273 -0.372 RESID 5 (N): H 8.909 8.909 8.691 0.218 RESID 6 (L): N 119.252 119.252 120.922 -1.670 RESID 6 (L): HA 4.089 4.089 4.154 -0.065 RESID 6 (L): C 178.005 178.005 177.187 0.818 RESID 6 (L): CA 56.045 56.045 57.326 -1.281 RESID 6 (L): CB 42.122 42.122 41.649 0.473 RESID 6 (L): H 8.160 8.160 8.628 -0.468 RESID 7 (Q): N 115.736 115.736 118.600 -2.864 RESID 7 (Q): HA 4.318 4.318 4.255 0.063 RESID 7 (Q): C 176.045 176.045 176.563 -0.518 RESID 7 (Q): CA 54.874 54.874 55.535 -0.661 RESID 7 (Q): CB 29.659 29.659 28.951 0.708 RESID 7 (Q): H 7.486 7.486 7.953 -0.467 RESID 8 (G): N 108.002 108.002 107.031 0.971 RESID 8 (G): C 174.160 174.160 173.449 0.711 RESID 8 (G): CA 44.916 44.916 44.794 0.122 RESID 8 (G): H 8.025 8.025 7.892 0.133 RESID 9 (Q): N 119.955 119.955 120.269 -0.314 RESID 9 (Q): HA 4.218 4.218 4.456 -0.238 RESID 9 (Q): C 175.847 175.847 175.363 0.484 RESID 9 (Q): CA 55.269 55.269 54.656 0.613 RESID 9 (Q): CB 28.514 28.514 29.084 -0.570 RESID 9 (Q): H 8.130 8.130 8.283 -0.153 RESID 10 (M): N 121.713 121.713 125.803 -4.090 RESID 10 (M): HA 4.586 4.586 4.448 0.138 RESID 10 (M): C 174.086 174.086 175.821 -1.735 RESID 10 (M): CA 54.957 54.957 56.171 -1.214 RESID 10 (M): CB 31.443 31.443 32.363 -0.920 RESID 10 (M): H 8.321 8.321 8.694 -0.373 RESID 11 (V): N 120.225 120.225 120.215 0.010 RESID 11 (V): HA 3.999 3.999 4.570 -0.571 RESID 11 (V): C 174.259 174.259 173.665 0.594 RESID 11 (V): CA 62.489 62.489 59.188 3.300 RESID 11 (V): CB 32.158 32.158 33.738 -1.580 RESID 11 (V): H 8.824 8.824 8.945 -0.121 RESID 12 (H): N 121.364 121.364 126.196 -4.832 RESID 12 (H): HA 4.584 4.584 4.582 0.002 RESID 12 (H): C 174.259 174.259 174.393 -0.134 RESID 12 (H): CA 54.716 54.716 55.796 -1.080 RESID 12 (H): CB 29.235 29.235 30.870 -1.635 RESID 12 (H): H 8.695 8.695 8.690 0.005 RESID 13 (Q): N 125.114 125.114 126.316 -1.202 RESID 13 (Q): HA 4.252 4.252 4.176 0.076 RESID 13 (Q): C 173.589 173.589 174.579 -0.990 RESID 13 (Q): CA 54.288 54.288 54.903 -0.615 RESID 13 (Q): CB 31.221 31.221 30.191 1.030 RESID 13 (Q): H 7.904 7.904 7.884 0.020 RESID 14 (A): N 126.283 126.283 127.402 -1.119 RESID 14 (A): HA 4.368 4.368 4.299 0.069 RESID 14 (A): C 177.484 177.484 177.514 -0.030 RESID 14 (A): CA 53.116 53.116 52.249 0.867 RESID 14 (A): CB 17.813 17.813 19.578 -1.765 RESID 14 (A): H 8.227 8.227 8.246 -0.019 RESID 15 (I): N 122.416 122.416 120.756 1.660 RESID 15 (I): HA 4.136 4.136 4.021 0.115 RESID 15 (I): C 174.433 174.433 175.809 -1.376 RESID 15 (I): CA 60.146 60.146 62.254 -2.108 RESID 15 (I): CB 38.461 38.461 39.287 -0.826 RESID 15 (I): H 7.957 7.957 8.081 -0.124 RESID 16 (S): N 124.174 124.174 121.436 2.738 RESID 16 (S): HA 4.700 4.700 4.883 -0.183 RESID 16 (S): CA 55.888 55.888 56.389 -0.501 RESID 16 (S): CB 63.732 63.732 64.062 -0.330 RESID 16 (S): H 8.279 8.279 8.377 -0.098 RESID 17 (P): HA 4.195 4.195 4.481 -0.286 RESID 17 (P): C 178.303 178.303 178.450 -0.147 RESID 17 (P): CA 64.841 64.841 65.269 -0.428 RESID 17 (P): CB 31.427 31.427 31.872 -0.445 RESID 18 (R): N 116.439 116.439 119.061 -2.622 RESID 18 (R): HA 4.060 4.060 4.100 -0.040 RESID 18 (R): C 179.369 179.369 178.347 1.022 RESID 18 (R): CA 58.393 58.393 60.002 -1.609 RESID 18 (R): CB 28.357 28.357 28.704 -0.347 RESID 18 (R): H 7.790 7.790 8.749 -0.959 RESID 19 (T): N 120.307 120.307 116.153 4.154 RESID 19 (T): HA 3.903 3.903 4.125 -0.222 RESID 19 (T): C 176.715 176.715 176.883 -0.168 RESID 19 (T): CA 64.246 64.246 66.317 -2.071 RESID 19 (T): CB 68.944 68.944 68.488 0.456 RESID 19 (T): H 7.685 7.685 8.024 -0.339 RESID 20 (L): N 120.658 120.658 121.357 -0.699 RESID 20 (L): HA 3.986 3.986 3.986 -0.000 RESID 20 (L): C 178.476 178.476 178.839 -0.363 RESID 20 (L): CA 58.388 58.388 58.229 0.159 RESID 20 (L): CB 40.658 40.658 41.236 -0.578 RESID 20 (L): H 8.049 8.049 7.423 0.626 RESID 21 (N): N 116.088 116.088 117.786 -1.698 RESID 21 (N): HA 4.221 4.221 4.343 -0.122 RESID 21 (N): C 175.673 175.673 177.663 -1.990 RESID 21 (N): CA 55.595 55.595 57.069 -1.474 RESID 21 (N): CB 40.230 40.230 38.883 1.347 RESID 21 (N): H 8.511 8.511 8.641 -0.130 RESID 22 (A): N 121.676 121.676 122.607 -0.931 RESID 22 (A): HA 4.134 4.134 4.059 0.075 RESID 22 (A): C 179.741 179.741 179.253 0.488 RESID 22 (A): CA 55.459 55.459 55.306 0.153 RESID 22 (A): CB 17.944 17.944 18.110 -0.166 RESID 22 (A): H 7.699 7.699 8.443 -0.744 RESID 23 (W): N 120.427 120.427 120.158 0.269 RESID 23 (W): HA 4.656 4.656 4.323 0.333 RESID 23 (W): C 175.748 175.748 178.034 -2.286 RESID 23 (W): CA 57.803 57.803 61.634 -3.831 RESID 23 (W): CB 29.821 29.821 29.608 0.213 RESID 23 (W): H 8.047 8.047 8.216 -0.169 RESID 24 (V): N 118.864 118.864 119.822 -0.958 RESID 24 (V): HA 3.069 3.069 3.782 -0.713 RESID 24 (V): C 178.055 178.055 178.206 -0.151 RESID 24 (V): CA 66.708 66.708 66.735 -0.027 RESID 24 (V): CB 32.615 32.615 31.726 0.889 RESID 24 (V): H 8.458 8.458 8.567 -0.109 RESID 25 (K): N 115.739 115.739 120.921 -5.182 RESID 25 (K): HA 3.967 3.967 4.052 -0.085 RESID 25 (K): C 178.575 178.575 179.002 -0.427 RESID 25 (K): CA 59.110 59.110 59.579 -0.469 RESID 25 (K): CB 30.272 30.272 32.155 -1.883 RESID 25 (K): H 7.628 7.628 8.145 -0.517 RESID 26 (V): N 118.900 118.900 120.450 -1.550 RESID 26 (V): HA 3.820 3.820 3.665 0.155 RESID 26 (V): C 177.236 177.236 177.624 -0.388 RESID 26 (V): CA 64.832 64.832 66.112 -1.280 RESID 26 (V): CB 30.841 30.841 31.684 -0.844 RESID 26 (V): H 7.537 7.537 7.751 -0.214 RESID 27 (V): N 119.604 119.604 118.625 0.979 RESID 27 (V): HA 2.972 2.972 3.491 -0.519 RESID 27 (V): C 179.196 179.196 177.492 1.704 RESID 27 (V): CA 65.553 65.553 65.826 -0.273 RESID 27 (V): CB 30.254 30.254 31.257 -1.003 RESID 27 (V): H 7.298 7.298 7.454 -0.156 RESID 28 (E): N 119.829 119.829 117.314 2.515 RESID 28 (E): HA 4.024 4.024 4.031 -0.007 RESID 28 (E): C 178.030 178.030 177.701 0.329 RESID 28 (E): CA 58.974 58.974 58.121 0.853 RESID 28 (E): CB 29.235 29.235 29.041 0.194 RESID 28 (E): H 8.147 8.147 7.625 0.522 RESID 29 (E): N 116.088 116.088 119.294 -3.206 RESID 29 (E): HA 4.135 4.135 4.050 0.085 RESID 29 (E): C 178.427 178.427 177.632 0.795 RESID 29 (E): CA 57.645 57.645 58.837 -1.192 RESID 29 (E): CB 31.579 31.579 30.025 1.554 RESID 29 (E): H 7.864 7.864 7.558 0.306 RESID 30 (K): N 115.033 115.033 115.119 -0.086 RESID 30 (K): HA 4.168 4.168 4.408 -0.240 RESID 30 (K): C 176.566 176.566 176.030 0.536 RESID 30 (K): CA 56.048 56.048 56.227 -0.179 RESID 30 (K): CB 31.871 31.871 34.456 -2.585 RESID 30 (K): H 8.473 8.473 7.831 0.642 RESID 31 (A): N 122.614 122.614 120.694 1.920 RESID 31 (A): HA 3.836 3.836 4.116 -0.280 RESID 31 (A): C 174.036 174.036 175.703 -1.667 RESID 31 (A): CA 50.773 50.773 51.427 -0.654 RESID 31 (A): CB 17.970 17.970 19.265 -1.295 RESID 31 (A): H 7.738 7.738 7.650 0.088 RESID 32 (F): N 113.865 113.865 120.838 -6.973 RESID 32 (F): HA 4.503 4.503 4.441 0.062 RESID 32 (F): C 174.507 174.507 175.567 -1.060 RESID 32 (F): CA 57.352 57.352 56.726 0.626 RESID 32 (F): CB 37.875 37.875 37.212 0.663 RESID 32 (F): H 7.142 7.142 7.941 -0.799 RESID 33 (S): N 114.177 114.177 117.511 -3.334 RESID 33 (S): HA 4.717 4.717 4.397 0.320 RESID 33 (S): CA 56.181 56.181 57.767 -1.586 RESID 33 (S): CB 63.210 63.210 62.864 0.346 RESID 33 (S): H 7.142 7.142 7.872 -0.730 RESID 34 (P): HA 4.268 4.268 4.450 -0.182 RESID 34 (P): C 176.765 176.765 176.430 0.335 RESID 34 (P): CA 65.427 65.427 64.618 0.809 RESID 34 (P): CB 31.427 31.427 31.728 -0.301 RESID 35 (E): N 116.435 116.435 115.961 0.474 RESID 35 (E): HA 4.147 4.147 4.260 -0.113 RESID 35 (E): C 179.543 179.543 177.789 1.754 RESID 35 (E): CA 59.110 59.110 57.997 1.113 RESID 35 (E): CB 29.821 29.821 29.576 0.245 RESID 35 (E): H 8.257 8.257 8.375 -0.118 RESID 36 (V): N 117.143 117.143 120.898 -3.755 RESID 36 (V): HA 3.856 3.856 3.954 -0.098 RESID 36 (V): C 178.699 178.699 177.540 1.159 RESID 36 (V): CA 65.846 65.846 66.027 -0.181 RESID 36 (V): CB 31.286 31.286 31.611 -0.325 RESID 36 (V): H 8.243 8.243 7.533 0.710 RESID 37 (I): N 118.552 118.552 121.123 -2.571 RESID 37 (I): HA 3.965 3.965 3.949 0.016 RESID 37 (I): CA 66.003 66.003 66.041 -0.038 RESID 37 (I): CB 41.537 41.537 34.822 6.715 RESID 37 (I): H 7.538 7.538 7.726 -0.188 RESID 38 (P): HA 4.446 4.446 4.375 0.071 RESID 38 (P): C 180.064 180.064 179.311 0.753 RESID 38 (P): CA 64.255 64.255 65.617 -1.362 RESID 38 (P): CB 30.254 30.254 31.473 -1.218 RESID 39 (M): N 115.427 115.427 118.279 -2.852 RESID 39 (M): HA 4.286 4.286 4.162 0.124 RESID 39 (M): C 175.624 175.624 178.657 -3.033 RESID 39 (M): CA 58.979 58.979 59.857 -0.878 RESID 39 (M): CB 32.013 32.013 32.666 -0.653 RESID 39 (M): H 7.038 7.038 7.754 -0.716 RESID 40 (F): N 121.364 121.364 118.798 2.566 RESID 40 (F): HA 4.404 4.404 4.314 0.090 RESID 40 (F): C 178.675 178.675 178.075 0.600 RESID 40 (F): CA 61.910 61.910 60.258 1.651 RESID 40 (F): CB 43.151 43.151 38.939 4.212 RESID 40 (F): H 8.832 8.832 8.575 0.257 RESID 41 (S): N 113.865 113.865 115.366 -1.501 RESID 41 (S): HA 3.806 3.806 4.156 -0.350 RESID 41 (S): C 175.748 175.748 175.959 -0.211 RESID 41 (S): CA 62.038 62.038 61.178 0.860 RESID 41 (S): CB 61.317 61.317 63.624 -2.307 RESID 41 (S): H 8.314 8.314 7.883 0.431 RESID 42 (A): N 121.676 121.676 122.703 -1.027 RESID 42 (A): HA 4.036 4.036 4.212 -0.176 RESID 42 (A): C 180.386 180.386 179.898 0.488 RESID 42 (A): CA 55.459 55.459 54.176 1.283 RESID 42 (A): CB 17.520 17.520 19.070 -1.550 RESID 42 (A): H 7.705 7.705 7.869 -0.164 RESID 43 (L): N 116.439 116.439 118.136 -1.697 RESID 43 (L): HA 4.102 4.102 4.131 -0.029 RESID 43 (L): C 176.393 176.393 177.567 -1.174 RESID 43 (L): CA 57.217 57.217 56.814 0.403 RESID 43 (L): CB 41.829 41.829 42.357 -0.528 RESID 43 (L): H 7.791 7.791 7.900 -0.109 RESID 44 (S): N 108.865 108.865 111.364 -2.499 RESID 44 (S): HA 3.986 3.986 4.274 -0.288 RESID 44 (S): C 174.656 174.656 174.351 0.305 RESID 44 (S): CA 58.974 58.974 57.177 1.797 RESID 44 (S): CB 63.082 63.082 62.988 0.094 RESID 44 (S): H 7.054 7.054 7.655 -0.601 RESID 45 (E): N 124.801 124.801 123.613 1.188 RESID 45 (E): HA 3.977 3.977 4.021 -0.044 RESID 45 (E): C 178.079 178.079 177.280 0.799 RESID 45 (E): CA 57.806 57.806 57.910 -0.104 RESID 45 (E): CB 28.496 28.496 29.656 -1.160 RESID 45 (E): H 7.027 7.027 7.190 -0.163 RESID 46 (G): N 114.559 114.559 113.722 0.837 RESID 46 (G): C 174.011 174.011 174.047 -0.036 RESID 46 (G): CA 45.344 45.344 44.718 0.626 RESID 46 (G): H 9.209 9.209 8.930 0.279 RESID 47 (A): N 119.177 119.177 124.694 -5.517 RESID 47 (A): HA 4.387 4.387 3.847 0.540 RESID 47 (A): C 178.055 178.055 176.146 1.909 RESID 47 (A): CA 52.373 52.373 52.512 -0.139 RESID 47 (A): CB 18.556 18.556 18.160 0.396 RESID 47 (A): H 7.377 7.377 7.680 -0.303 RESID 48 (T): N 109.408 109.408 114.271 -4.863 RESID 48 (T): HA 4.336 4.336 4.436 -0.100 RESID 48 (T): CA 59.560 59.560 58.499 1.061 RESID 48 (T): CB 66.221 66.221 69.278 -3.057 RESID 48 (T): H 8.681 8.681 7.767 0.914 RESID 49 (P): C 176.690 176.690 175.701 0.989 RESID 50 (Q): N 117.614 117.614 118.630 -1.016 RESID 50 (Q): HA 4.214 4.214 4.206 0.008 RESID 50 (Q): C 178.749 178.749 176.474 2.275 RESID 50 (Q): CA 58.705 58.705 57.615 1.090 RESID 50 (Q): CB 28.410 28.410 29.284 -0.874 RESID 50 (Q): H 8.129 8.129 8.267 -0.138 RESID 51 (D): N 119.604 119.604 122.546 -2.942 RESID 51 (D): HA 4.308 4.308 4.344 -0.036 RESID 51 (D): C 178.203 178.203 178.532 -0.329 RESID 51 (D): CA 57.806 57.806 57.515 0.291 RESID 51 (D): CB 42.573 42.573 40.436 2.137 RESID 51 (D): H 7.833 7.833 8.386 -0.553 RESID 52 (L): N 119.802 119.802 119.250 0.552 RESID 52 (L): HA 4.255 4.255 3.730 0.525 RESID 52 (L): C 178.898 178.898 178.704 0.194 RESID 52 (L): CA 57.220 57.220 58.506 -1.286 RESID 52 (L): CB 41.987 41.987 41.883 0.104 RESID 52 (L): H 8.414 8.414 7.522 0.892 RESID 53 (N): N 117.846 117.846 117.022 0.824 RESID 53 (N): HA 4.650 4.650 4.415 0.235 RESID 53 (N): C 178.030 178.030 177.652 0.378 RESID 53 (N): CA 57.001 57.001 56.590 0.411 RESID 53 (N): CB 37.143 37.143 37.901 -0.758 RESID 53 (N): H 8.406 8.406 8.476 -0.070 RESID 54 (T): N 119.604 119.604 117.889 1.715 RESID 54 (T): HA 4.123 4.123 4.005 0.118 RESID 54 (T): C 178.055 178.055 176.475 1.580 RESID 54 (T): CA 66.825 66.825 66.688 0.137 RESID 54 (T): CB 68.387 68.387 68.531 -0.144 RESID 54 (T): H 8.397 8.397 8.109 0.288 RESID 55 (M): N 121.361 121.361 119.640 1.721 RESID 55 (M): HA 4.042 4.042 3.833 0.209 RESID 55 (M): CA 60.146 60.146 59.229 0.917 RESID 55 (M): CB 32.599 32.599 31.870 0.729 RESID 55 (M): H 8.320 8.320 7.621 0.699 RESID 56 (L): N 120.658 120.658 116.120 4.538 RESID 56 (L): HA 4.403 4.403 4.083 0.320 RESID 56 (L): C 178.948 178.948 179.792 -0.844 RESID 56 (L): CA 58.231 58.231 57.128 1.103 RESID 56 (L): CB 41.244 41.244 41.419 -0.175 RESID 56 (L): H 8.422 8.422 7.444 0.978 RESID 57 (N): N 115.427 115.427 117.629 -2.202 RESID 57 (N): HA 4.567 4.567 4.504 0.063 RESID 57 (N): C 176.814 176.814 177.283 -0.469 RESID 57 (N): CA 55.009 55.009 56.358 -1.349 RESID 57 (N): CB 38.022 38.022 38.671 -0.649 RESID 57 (N): H 8.496 8.496 8.145 0.351 RESID 58 (T): N 111.517 111.517 114.327 -2.810 RESID 58 (T): HA 4.149 4.149 4.378 -0.229 RESID 58 (T): C 174.358 174.358 174.638 -0.280 RESID 58 (T): CA 64.381 64.381 61.899 2.482 RESID 58 (T): CB 68.775 68.775 68.757 0.018 RESID 58 (T): H 7.516 7.516 7.929 -0.413 RESID 59 (V): N 119.955 119.955 119.603 0.352 RESID 59 (V): HA 3.893 3.893 3.576 0.317 RESID 59 (V): C 175.822 175.822 176.702 -0.880 RESID 59 (V): CA 62.624 62.624 63.556 -0.932 RESID 59 (V): CB 30.993 30.993 31.761 -0.768 RESID 59 (V): H 7.291 7.291 7.578 -0.287 RESID 60 (G): N 114.330 114.330 108.864 5.466 RESID 60 (G): CA 44.910 44.910 45.145 -0.235 RESID 60 (G): H 8.318 8.318 7.554 0.764 RESID 61 (G): N 108.705 108.705 109.892 -1.187 RESID 61 (G): C 174.706 174.706 173.820 0.886 RESID 61 (G): CA 45.496 45.496 44.703 0.793 RESID 61 (G): H 8.290 8.290 8.081 0.209 RESID 62 (H): N 118.549 118.549 118.285 0.264 RESID 62 (H): HA 4.636 4.636 4.861 -0.225 RESID 62 (H): C 175.078 175.078 175.596 -0.518 RESID 62 (H): CA 55.302 55.302 51.847 3.455 RESID 62 (H): CB 28.064 28.064 27.023 1.041 RESID 62 (H): H 8.147 8.147 7.750 0.397 RESID 63 (Q): N 119.604 119.604 125.412 -5.808 RESID 63 (Q): HA 4.184 4.184 3.936 0.248 RESID 63 (Q): C 178.352 178.352 177.063 1.289 RESID 63 (Q): CA 59.642 59.642 59.520 0.122 RESID 63 (Q): CB 28.098 28.098 27.864 0.234 RESID 63 (Q): H 8.405 8.405 8.040 0.365 RESID 64 (A): N 121.364 121.364 122.387 -1.023 RESID 64 (A): HA 4.097 4.097 4.111 -0.014 RESID 64 (A): C 180.486 180.486 179.278 1.208 RESID 64 (A): CA 54.716 54.716 54.433 0.283 RESID 64 (A): CB 17.813 17.813 17.843 -0.030 RESID 64 (A): H 8.690 8.690 8.432 0.258 RESID 65 (A): N 121.676 121.676 120.693 0.983 RESID 65 (A): HA 3.938 3.938 3.875 0.063 RESID 65 (A): C 179.196 179.196 179.277 -0.081 RESID 65 (A): CA 54.288 54.288 54.108 0.180 RESID 65 (A): CB 18.399 18.399 17.800 0.599 RESID 65 (A): H 7.954 7.954 7.754 0.200 RESID 66 (M): N 116.791 116.791 118.790 -1.999 RESID 66 (M): HA 4.277 4.277 4.048 0.229 RESID 66 (M): C 178.278 178.278 178.407 -0.129 RESID 66 (M): CA 55.894 55.894 59.565 -3.671 RESID 66 (M): CB 30.284 30.284 33.003 -2.719 RESID 66 (M): H 8.238 8.238 8.459 -0.221 RESID 67 (Q): N 119.955 119.955 119.031 0.924 RESID 67 (Q): HA 4.053 4.053 4.049 0.004 RESID 67 (Q): C 179.369 179.369 178.247 1.122 RESID 67 (Q): CA 58.705 58.705 58.489 0.216 RESID 67 (Q): CB 27.473 27.473 27.959 -0.486 RESID 67 (Q): H 8.395 8.395 8.564 -0.169 RESID 68 (M): N 119.955 119.955 120.690 -0.735 RESID 68 (M): HA 4.198 4.198 4.171 0.027 RESID 68 (M): CA 58.393 58.393 57.938 0.456 RESID 68 (M): CB 31.443 31.443 32.419 -0.976 RESID 68 (M): H 7.684 7.684 7.773 -0.089 RESID 69 (L): N 122.926 122.926 120.747 2.179 RESID 69 (L): HA 3.820 3.820 3.959 -0.139 RESID 69 (L): C 178.303 178.303 177.859 0.444 RESID 69 (L): CA 58.817 58.817 58.423 0.394 RESID 69 (L): CB 41.244 41.244 41.364 -0.120 RESID 69 (L): H 8.385 8.385 7.963 0.422 RESID 70 (K): N 118.900 118.900 119.225 -0.325 RESID 70 (K): HA 3.968 3.968 3.840 0.128 RESID 70 (K): C 178.303 178.303 178.607 -0.304 RESID 70 (K): CA 59.402 59.402 59.860 -0.458 RESID 70 (K): CB 31.871 31.871 31.901 -0.030 RESID 70 (K): H 8.408 8.408 8.113 0.295 RESID 71 (E): N 118.549 118.549 119.272 -0.723 RESID 71 (E): HA 4.075 4.075 4.073 0.002 RESID 71 (E): C 179.344 179.344 178.811 0.533 RESID 71 (E): CA 59.110 59.110 59.496 -0.386 RESID 71 (E): CB 28.357 28.357 29.561 -1.204 RESID 71 (E): H 8.146 8.146 7.937 0.209 RESID 72 (T): N 117.494 117.494 115.852 1.642 RESID 72 (T): HA 4.019 4.019 4.154 -0.135 RESID 72 (T): C 176.789 176.789 176.718 0.071 RESID 72 (T): CA 66.589 66.589 66.622 -0.033 RESID 72 (T): CB 69.068 69.068 68.559 0.509 RESID 72 (T): H 7.792 7.792 8.000 -0.208 RESID 73 (I): N 121.364 121.364 121.042 0.322 RESID 73 (I): HA 3.542 3.542 3.430 0.112 RESID 73 (I): C 176.938 176.938 177.070 -0.132 RESID 73 (I): CA 61.390 61.390 64.909 -3.519 RESID 73 (I): CB 37.143 37.143 37.080 0.063 RESID 73 (I): H 8.314 8.314 8.418 -0.104 RESID 74 (N): N 115.739 115.739 119.098 -3.359 RESID 74 (N): HA 4.052 4.052 4.382 -0.330 RESID 74 (N): C 178.253 178.253 177.384 0.869 RESID 74 (N): CA 56.631 56.631 57.155 -0.524 RESID 74 (N): CB 37.802 37.802 38.870 -1.068 RESID 74 (N): H 8.521 8.521 8.357 0.164 RESID 75 (E): N 121.972 121.972 119.813 2.159 RESID 75 (E): HA 4.088 4.088 4.044 0.044 RESID 75 (E): C 178.724 178.724 178.807 -0.083 RESID 75 (E): CA 59.110 59.110 59.300 -0.190 RESID 75 (E): CB 28.586 28.586 28.875 -0.289 RESID 75 (E): H 7.860 7.860 8.188 -0.328 RESID 76 (E): N 121.051 121.051 120.396 0.655 RESID 76 (E): HA 4.504 4.504 3.944 0.560 RESID 76 (E): C 178.600 178.600 178.438 0.162 RESID 76 (E): CA 57.806 57.806 59.044 -1.238 RESID 76 (E): CB 30.272 30.272 28.751 1.521 RESID 76 (E): H 8.291 8.291 7.740 0.551 RESID 77 (A): N 122.614 122.614 121.219 1.395 RESID 77 (A): HA 3.822 3.822 4.397 -0.575 RESID 77 (A): C 178.724 178.724 179.648 -0.924 RESID 77 (A): CA 53.702 53.702 54.821 -1.119 RESID 77 (A): CB 16.799 16.799 18.317 -1.518 RESID 77 (A): H 8.253 8.253 7.813 0.440 RESID 78 (A): N 118.900 118.900 122.097 -3.197 RESID 78 (A): HA 4.275 4.275 4.018 0.257 RESID 78 (A): C 180.585 180.585 179.646 0.939 RESID 78 (A): CA 53.838 53.838 55.193 -1.355 RESID 78 (A): CB 18.556 18.556 18.609 -0.053 RESID 78 (A): H 7.579 7.579 8.132 -0.553 RESID 79 (E): N 122.416 122.416 118.522 3.894 RESID 79 (E): HA 4.119 4.119 4.078 0.041 RESID 79 (E): C 176.268 176.268 178.595 -2.327 RESID 79 (E): CA 58.524 58.524 58.959 -0.435 RESID 79 (E): CB 28.650 28.650 28.981 -0.331 RESID 79 (E): H 7.879 7.879 8.168 -0.289 RESID 80 (W): N 122.416 122.416 122.009 0.407 RESID 80 (W): HA 4.184 4.184 4.395 -0.211 RESID 80 (W): C 179.517 179.517 177.949 1.568 RESID 80 (W): CA 61.160 61.160 60.118 1.042 RESID 80 (W): H 8.279 8.279 8.152 0.127 RESID 81 (D): N 119.489 119.489 118.669 0.820 RESID 81 (D): HA 4.385 4.385 4.638 -0.253 RESID 81 (D): C 178.774 178.774 178.175 0.599 RESID 81 (D): CA 57.059 57.059 57.035 0.024 RESID 81 (D): CB 40.230 40.230 40.809 -0.579 RESID 81 (D): H 8.140 8.140 8.212 -0.072 RESID 82 (R): N 119.252 119.252 119.188 0.064 RESID 82 (R): HA 3.986 3.986 4.209 -0.223 RESID 82 (R): C 178.005 178.005 177.579 0.426 RESID 82 (R): CA 58.817 58.817 58.412 0.405 RESID 82 (R): CB 30.407 30.407 30.601 -0.194 RESID 82 (R): H 7.836 7.836 7.775 0.061 RESID 83 (L): N 118.239 118.239 119.376 -1.137 RESID 83 (L): HA 3.903 3.903 4.295 -0.392 RESID 83 (L): C 175.723 175.723 176.516 -0.793 RESID 83 (L): CA 55.461 55.461 56.417 -0.956 RESID 83 (L): CB 42.122 42.122 43.067 -0.945 RESID 83 (L): H 7.548 7.548 7.893 -0.345 RESID 84 (H): N 117.143 117.143 117.872 -0.729 RESID 84 (H): HA 4.717 4.717 4.682 0.035 RESID 84 (H): CA 52.666 52.666 52.620 0.046 RESID 84 (H): CB 26.737 26.737 30.527 -3.790 RESID 84 (H): H 7.790 7.790 7.732 0.058 RESID 85 (P): HA 4.484 4.484 4.454 0.030 RESID 85 (P): C 177.385 177.385 175.503 1.882 RESID 85 (P): CA 63.082 63.082 63.214 -0.132 RESID 85 (P): CB 31.427 31.427 32.189 -0.762 RESID 86 (V): N 120.114 120.114 117.748 2.366 RESID 86 (V): HA 3.979 3.979 4.435 -0.456 RESID 86 (V): C 176.194 176.194 175.199 0.995 RESID 86 (V): CA 61.745 61.745 58.973 2.772 RESID 86 (V): CB 32.164 32.164 34.484 -2.320 RESID 86 (V): H 8.153 8.153 7.858 0.295 RESID 87 (H): N 124.489 124.489 122.633 1.856 RESID 87 (H): HA 4.584 4.584 4.459 0.125 RESID 87 (H): C 174.110 174.110 175.711 -1.601 RESID 87 (H): CA 55.009 55.009 56.461 -1.452 RESID 87 (H): CB 28.357 28.357 31.090 -2.733 RESID 87 (H): H 8.904 8.904 8.380 0.524 RESID 88 (A): N 126.988 126.988 129.877 -2.889 RESID 88 (A): HA 4.302 4.302 4.244 0.058 RESID 88 (A): C 177.360 177.360 176.356 1.004 RESID 88 (A): CA 51.202 51.202 52.014 -0.812 RESID 88 (A): CB 18.399 18.399 17.371 1.028 RESID 88 (A): H 8.474 8.474 8.639 -0.165 RESID 89 (G): N 108.584 108.584 109.952 -1.368 RESID 89 (G): CA 44.323 44.323 44.430 -0.107 RESID 89 (G): H 8.023 8.023 7.557 0.466 RESID 90 (P): HA 4.491 4.491 4.582 -0.091 RESID 90 (P): C 176.616 176.616 177.020 -0.404 RESID 90 (P): CA 62.917 62.917 62.299 0.618 RESID 90 (P): CB 32.164 32.164 32.377 -0.212 RESID 91 (I): N 121.361 121.361 121.764 -0.403 RESID 91 (I): HA 4.163 4.163 3.982 0.181 RESID 91 (I): C 175.624 175.624 176.435 -0.811 RESID 91 (I): CA 59.402 59.402 62.745 -3.343 RESID 91 (I): CB 38.608 38.608 37.228 1.380 RESID 91 (I): H 8.171 8.171 8.535 -0.364 RESID 92 (A): N 130.113 130.113 132.388 -2.275 RESID 92 (A): HA 4.451 4.451 4.863 -0.412 RESID 92 (A): CA 50.773 50.773 49.591 1.182 RESID 92 (A): CB 16.349 16.349 19.323 -2.974 RESID 92 (A): H 8.306 8.306 8.344 -0.038 RESID 93 (P): HA 4.366 4.366 4.389 -0.023 RESID 93 (P): C 178.055 178.055 177.279 0.776 RESID 93 (P): CA 63.503 63.503 64.115 -0.612 RESID 93 (P): CB 30.407 30.407 30.740 -0.333 RESID 94 (G): N 111.052 111.052 113.718 -2.666 RESID 94 (G): C 174.036 174.036 173.533 0.503 RESID 94 (G): CA 45.051 45.051 44.833 0.218 RESID 94 (G): H 8.653 8.653 8.820 -0.167 RESID 95 (Q): N 119.177 119.177 119.957 -0.780 RESID 95 (Q): HA 4.484 4.484 4.584 -0.100 RESID 95 (Q): C 175.003 175.003 173.654 1.349 RESID 95 (Q): CA 54.289 54.289 54.974 -0.685 RESID 95 (Q): CB 27.929 27.929 30.415 -2.486 RESID 95 (Q): H 7.775 7.775 7.736 0.039 RESID 96 (M): N 120.427 120.427 123.848 -3.421 RESID 96 (M): HA 4.368 4.368 4.562 -0.194 RESID 96 (M): C 175.946 175.946 174.916 1.030 RESID 96 (M): CA 54.289 54.289 55.426 -1.137 RESID 96 (M): CB 34.372 34.372 33.835 0.537 RESID 96 (M): H 8.408 8.408 8.434 -0.026 RESID 97 (R): N 122.926 122.926 122.734 0.192 RESID 97 (R): HA 4.456 4.456 4.593 -0.137 RESID 97 (R): C 174.706 174.706 174.238 0.468 RESID 97 (R): CA 54.645 54.645 54.405 0.240 RESID 97 (R): CB 30.272 30.272 32.219 -1.947 RESID 97 (R): H 8.694 8.694 8.138 0.556 RESID 98 (E): N 123.119 123.119 122.187 0.932 RESID 98 (E): HA 4.336 4.336 4.464 -0.128 RESID 98 (E): CA 53.838 53.838 55.596 -1.758 RESID 98 (E): CB 29.082 29.082 29.072 0.010 RESID 98 (E): H 8.695 8.695 8.596 0.099 RESID 99 (P): HA 4.190 4.190 4.377 -0.187 RESID 99 (P): C 177.186 177.186 176.522 0.664 RESID 99 (P): CA 62.489 62.489 62.910 -0.421 RESID 99 (P): CB 33.772 33.772 32.258 1.514 RESID 100 (R): N 121.713 121.713 122.178 -0.465 RESID 100 (R): HA 4.725 4.725 4.431 0.294 RESID 100 (R): CA 52.959 52.959 55.216 -2.257 RESID 100 (R): CB 28.514 28.514 31.815 -3.301 RESID 100 (R): H 9.784 9.784 8.071 1.713 RESID 101 (G): N 117.130 117.130 108.423 8.707 RESID 101 (G): C 175.896 175.896 176.243 -0.347 RESID 101 (G): CA 48.427 48.427 47.478 0.949 RESID 101 (G): H 7.330 7.330 9.122 -1.792 RESID 102 (S): N 114.490 114.490 113.375 1.115 RESID 102 (S): HA 4.117 4.117 4.267 -0.150 RESID 102 (S): C 176.715 176.715 175.821 0.894 RESID 102 (S): CA 60.867 60.867 60.972 -0.105 RESID 102 (S): CB 62.489 62.489 63.299 -0.810 RESID 102 (S): H 9.209 9.209 8.307 0.902 RESID 103 (D): N 122.768 122.768 122.264 0.504 RESID 103 (D): HA 4.351 4.351 4.527 -0.176 RESID 103 (D): C 179.667 179.667 178.678 0.989 RESID 103 (D): CA 56.634 56.634 56.948 -0.314 RESID 103 (D): CB 35.530 35.530 41.208 -5.678 RESID 103 (D): H 7.060 7.060 7.965 -0.905 RESID 104 (I): N 124.176 124.176 120.291 3.885 RESID 104 (I): HA 2.989 2.989 3.725 -0.736 RESID 104 (I): C 172.498 172.498 176.083 -3.585 RESID 104 (I): CA 63.439 63.439 63.843 -0.404 RESID 104 (I): CB 39.544 39.544 37.768 1.776 RESID 104 (I): H 7.218 7.218 8.273 -1.055 RESID 105 (A): N 111.869 111.869 118.261 -6.392 RESID 105 (A): HA 2.258 2.258 4.498 -2.240 RESID 105 (A): C 177.112 177.112 177.522 -0.410 RESID 105 (A): CA 49.599 49.599 52.343 -2.744 RESID 105 (A): CB 17.227 17.227 19.787 -2.560 RESID 105 (A): H 6.879 6.879 7.499 -0.620 RESID 106 (G): N 101.366 101.366 105.881 -4.515 RESID 106 (G): C 173.614 173.614 174.546 -0.932 RESID 106 (G): H 6.865 6.865 7.623 -0.758 RESID 107 (T): N 112.924 112.924 116.254 -3.330 RESID 107 (T): HA 4.634 4.634 4.263 0.371 RESID 107 (T): C 176.913 176.913 175.671 1.242 RESID 107 (T): CA 63.210 63.210 64.698 -1.488 RESID 107 (T): CB 69.360 69.360 69.212 0.148 RESID 107 (T): H 8.137 8.137 8.240 -0.103 RESID 108 (T): N 105.428 105.428 115.178 -9.750 RESID 108 (T): HA 4.549 4.549 4.520 0.029 RESID 108 (T): C 173.068 173.068 173.303 -0.235 RESID 108 (T): CA 60.574 60.574 61.758 -1.184 RESID 108 (T): CB 68.775 68.775 69.729 -0.954 RESID 108 (T): H 7.045 7.045 8.300 -1.255 RESID 109 (S): N 111.365 111.365 117.765 -6.400 RESID 109 (S): HA 5.165 5.165 4.506 0.659 RESID 109 (S): C 173.962 173.962 174.354 -0.392 RESID 109 (S): CA 53.252 53.252 57.932 -4.681 RESID 109 (S): CB 66.139 66.139 64.186 1.953 RESID 109 (S): H 7.040 7.040 7.722 -0.682 RESID 110 (T): N 112.221 112.221 117.907 -5.686 RESID 110 (T): HA 4.592 4.592 4.656 -0.064 RESID 110 (T): C 175.698 175.698 175.060 0.638 RESID 110 (T): CA 59.110 59.110 60.350 -1.240 RESID 110 (T): CB 70.104 70.104 71.835 -1.731 RESID 110 (T): H 8.663 8.663 8.235 0.428 RESID 111 (L): N 121.676 121.676 125.922 -4.246 RESID 111 (L): HA 4.009 4.009 3.888 0.121 RESID 111 (L): C 177.881 177.881 178.668 -0.787 RESID 111 (L): CA 57.938 57.938 58.550 -0.612 RESID 111 (L): CB 40.591 40.591 41.983 -1.392 RESID 111 (L): H 8.697 8.697 8.922 -0.225 RESID 112 (Q): N 114.490 114.490 117.449 -2.959 RESID 112 (Q): HA 3.853 3.853 4.058 -0.205 RESID 112 (Q): C 179.394 179.394 177.898 1.496 RESID 112 (Q): CA 59.565 59.565 58.665 0.900 RESID 112 (Q): CB 27.910 27.910 27.782 0.128 RESID 112 (Q): H 8.089 8.089 8.669 -0.580 RESID 113 (E): N 119.877 119.877 120.045 -0.168 RESID 113 (E): HA 3.323 3.323 3.982 -0.659 RESID 113 (E): C 177.059 177.059 178.791 -1.732 RESID 113 (E): H 7.680 7.680 8.228 -0.548 RESID 114 (Q): N 116.439 116.439 119.287 -2.848 RESID 114 (Q): HA 4.207 4.207 3.936 0.271 RESID 114 (Q): C 178.749 178.749 178.563 0.186 RESID 114 (Q): CA 58.974 58.974 59.614 -0.640 RESID 114 (Q): CB 29.528 29.528 28.568 0.960 RESID 114 (Q): H 7.804 7.804 8.326 -0.522 RESID 115 (I): N 117.302 117.302 119.083 -1.781 RESID 115 (I): HA 3.919 3.919 3.801 0.118 RESID 115 (I): C 179.468 179.468 178.283 1.185 RESID 115 (I): CA 62.489 62.489 64.479 -1.990 RESID 115 (I): CB 37.729 37.729 37.314 0.415 RESID 115 (I): H 8.498 8.498 8.241 0.257 RESID 116 (G): N 119.604 119.604 107.959 11.645 RESID 116 (G): C 175.946 175.946 175.149 0.797 RESID 116 (G): CA 48.430 48.430 46.836 1.594 RESID 116 (G): H 8.169 8.169 8.158 0.011 RESID 117 (W): N 121.361 121.361 121.138 0.223 RESID 117 (W): HA 4.435 4.435 4.447 -0.012 RESID 117 (W): C 178.848 178.848 179.026 -0.178 RESID 117 (W): CA 62.496 62.496 58.314 4.182 RESID 117 (W): CB 27.323 27.323 30.369 -3.046 RESID 117 (W): H 8.273 8.273 7.966 0.307 RESID 118 (M): N 116.439 116.439 118.058 -1.619 RESID 118 (M): HA 4.051 4.051 4.163 -0.112 RESID 118 (M): C 177.286 177.286 177.766 -0.480 RESID 118 (M): CA 59.565 59.565 58.892 0.673 RESID 118 (M): CB 29.668 29.668 32.549 -2.881 RESID 118 (M): H 8.514 8.514 8.135 0.379 RESID 119 (T): N 103.866 103.866 112.037 -8.171 RESID 119 (T): HA 4.616 4.616 4.260 0.356 RESID 119 (T): C 173.565 173.565 174.355 -0.790 RESID 119 (T): CA 60.574 60.574 63.167 -2.593 RESID 119 (T): CB 69.946 69.946 69.248 0.698 RESID 119 (T): H 7.817 7.817 7.835 -0.018 RESID 120 (H): N 123.205 123.205 117.735 5.470 RESID 120 (H): HA 4.285 4.285 4.691 -0.406 RESID 120 (H): C 171.878 171.878 173.015 -1.137 RESID 120 (H): CA 56.634 56.634 53.662 2.972 RESID 120 (H): H 7.052 7.052 7.591 -0.539 RESID 121 (N): N 119.955 119.955 118.058 1.897 RESID 121 (N): HA 5.079 5.079 4.760 0.319 RESID 121 (N): CA 48.859 48.859 50.535 -1.676 RESID 121 (N): CB 39.193 39.193 38.878 0.315 RESID 121 (N): H 7.538 7.538 8.285 -0.747 RESID 122 (P): CB 33.096 33.096 30.576 2.520 RESID 123 (P): HA 4.539 4.539 4.397 0.142 RESID 123 (P): C 176.070 176.070 175.647 0.423 RESID 123 (P): CA 63.668 63.668 63.311 0.357 RESID 123 (P): CB 31.427 31.427 31.017 0.410 RESID 124 (I): N 122.416 122.416 124.757 -2.341 RESID 124 (I): HA 4.185 4.185 4.475 -0.290 RESID 124 (I): CA 59.110 59.110 58.189 0.921 RESID 124 (I): CB 39.193 39.193 38.368 0.825 RESID 124 (I): H 8.276 8.276 7.621 0.655 RESID 125 (P): HA 4.335 4.335 4.533 -0.198 RESID 125 (P): C 176.614 176.614 177.799 -1.185 RESID 125 (P): CA 61.910 61.910 62.482 -0.572 RESID 125 (P): CB 34.358 34.358 32.100 2.258 RESID 126 (V): N 115.115 115.115 119.629 -4.514 RESID 126 (V): HA 3.492 3.492 3.966 -0.474 RESID 126 (V): C 176.393 176.393 177.173 -0.780 RESID 126 (V): CA 64.246 64.246 63.703 0.543 RESID 126 (V): CB 29.668 29.668 31.527 -1.859 RESID 126 (V): H 8.987 8.987 8.243 0.744 RESID 127 (G): N 106.990 106.990 109.091 -2.101 RESID 127 (G): CA 46.516 46.516 46.560 -0.044 RESID 127 (G): H 7.916 7.916 8.621 -0.705 RESID 128 (E): N 121.676 121.676 121.396 0.280 RESID 128 (E): HA 4.002 4.002 3.989 0.013 RESID 128 (E): C 179.444 179.444 178.773 0.671 RESID 128 (E): CA 58.817 58.817 59.505 -0.688 RESID 128 (E): CB 29.082 29.082 28.904 0.178 RESID 128 (E): H 7.403 7.403 8.551 -1.148 RESID 129 (I): N 121.010 121.010 115.296 5.714 RESID 129 (I): HA 3.188 3.188 3.394 -0.206 RESID 129 (I): C 175.971 175.971 177.124 -1.153 RESID 129 (I): CA 65.846 65.846 64.115 1.732 RESID 129 (I): CB 39.058 39.058 37.020 2.038 RESID 129 (I): H 8.152 8.152 7.221 0.931 RESID 130 (Y): N 116.364 116.364 122.381 -6.017 RESID 130 (Y): HA 3.623 3.623 4.026 -0.403 RESID 130 (Y): C 178.526 178.526 177.417 1.109 RESID 130 (Y): H 7.470 7.470 7.474 -0.004 RESID 131 (K): N 116.791 116.791 118.547 -1.756 RESID 131 (K): HA 3.678 3.678 3.973 -0.295 RESID 131 (K): C 177.608 177.608 179.049 -1.441 RESID 131 (K): CA 60.731 60.731 59.254 1.477 RESID 131 (K): CB 31.871 31.871 31.773 0.099 RESID 131 (K): H 7.896 7.896 8.656 -0.760 RESID 132 (R): N 117.302 117.302 120.698 -3.396 RESID 132 (R): HA 4.102 4.102 4.020 0.082 RESID 132 (R): CA 58.388 58.388 59.309 -0.921 RESID 132 (R): CB 28.943 28.943 29.823 -0.879 RESID 132 (R): H 7.443 7.443 7.589 -0.146 RESID 133 (W): N 121.361 121.361 119.141 2.220 RESID 133 (W): HA 4.670 4.670 4.571 0.099 RESID 133 (W): C 178.129 178.129 179.096 -0.967 RESID 133 (W): CA 59.110 59.110 58.809 0.301 RESID 133 (W): CB 27.929 27.929 28.440 -0.511 RESID 133 (W): H 8.062 8.062 8.041 0.021 RESID 134 (I): N 119.252 119.252 119.931 -0.679 RESID 134 (I): HA 3.542 3.542 3.459 0.083 RESID 134 (I): C 178.129 178.129 177.994 0.135 RESID 134 (I): CA 65.553 65.553 65.896 -0.343 RESID 134 (I): CB 37.875 37.875 37.646 0.229 RESID 134 (I): H 8.416 8.416 8.129 0.287 RESID 135 (I): N 121.051 121.051 119.457 1.594 RESID 135 (I): HA 3.471 3.471 3.782 -0.311 RESID 135 (I): C 178.625 178.625 178.339 0.286 RESID 135 (I): CA 65.418 65.418 63.580 1.838 RESID 135 (I): CB 38.472 38.472 36.648 1.824 RESID 135 (I): H 8.681 8.681 8.232 0.449 RESID 136 (L): N 121.715 121.715 121.145 0.570 RESID 136 (L): HA 4.254 4.254 3.947 0.307 RESID 136 (L): C 180.560 180.560 179.076 1.484 RESID 136 (L): CA 58.817 58.817 58.842 -0.025 RESID 136 (L): CB 41.244 41.244 41.544 -0.300 RESID 136 (L): H 8.291 8.291 8.305 -0.014 RESID 137 (G): N 107.650 107.650 106.431 1.219 RESID 137 (G): C 175.351 175.351 175.949 -0.598 RESID 137 (G): CA 44.916 44.916 47.197 -2.281 RESID 137 (G): H 8.020 8.020 8.122 -0.102 RESID 138 (L): N 121.051 121.051 121.935 -0.884 RESID 138 (L): HA 3.936 3.936 3.700 0.236 RESID 138 (L): C 178.699 178.699 179.128 -0.429 RESID 138 (L): CA 58.974 58.974 58.300 0.674 RESID 138 (L): CB 41.355 41.355 41.467 -0.112 RESID 138 (L): H 9.388 9.388 7.975 1.413 RESID 139 (N): N 115.739 115.739 116.922 -1.183 RESID 139 (N): HA 4.372 4.372 4.341 0.031 RESID 139 (N): C 177.583 177.583 177.402 0.181 RESID 139 (N): CA 57.645 57.645 56.608 1.037 RESID 139 (N): CB 38.388 38.388 38.443 -0.055 RESID 139 (N): H 8.476 8.476 8.385 0.091 RESID 140 (K): N 119.252 119.252 121.112 -1.860 RESID 140 (K): HA 4.096 4.096 4.054 0.042 RESID 140 (K): C 177.558 177.558 178.825 -1.267 RESID 140 (K): CA 59.565 59.565 59.422 0.143 RESID 140 (K): CB 32.599 32.599 32.316 0.283 RESID 140 (K): H 7.523 7.523 7.513 0.010 RESID 141 (I): N 120.307 120.307 120.190 0.117 RESID 141 (I): HA 3.753 3.753 3.563 0.190 RESID 141 (I): C 178.055 178.055 177.755 0.300 RESID 141 (I): CA 65.854 65.854 65.309 0.545 RESID 141 (I): CB 37.887 37.887 37.862 0.025 RESID 141 (I): H 7.690 7.690 8.267 -0.577 RESID 142 (V): N 118.900 118.900 118.879 0.021 RESID 142 (V): HA 3.964 3.964 2.987 0.977 RESID 142 (V): C 178.179 178.179 177.042 1.137 RESID 142 (V): CA 64.862 64.862 65.790 -0.928 RESID 142 (V): CB 31.579 31.579 31.652 -0.073 RESID 142 (V): H 8.565 8.565 8.006 0.559 RESID 143 (R): N 117.846 117.846 119.002 -1.156 RESID 143 (R): HA 4.133 4.133 4.208 -0.075 RESID 143 (R): C 178.699 178.699 177.998 0.701 RESID 143 (R): CA 58.393 58.393 58.398 -0.005 RESID 143 (R): H 7.442 7.442 7.605 -0.163 RESID 144 (M): N 117.846 117.846 118.482 -0.636 RESID 144 (M): HA 4.177 4.177 4.097 0.080 RESID 144 (M): C 176.715 176.715 177.673 -0.958 RESID 144 (M): CA 57.059 57.059 58.482 -1.423 RESID 144 (M): CB 32.599 32.599 32.925 -0.326 RESID 144 (M): H 7.772 7.772 7.529 0.243 RESID 145 (Y): N 116.989 116.989 111.303 5.686 RESID 145 (Y): HA 4.567 4.567 4.873 -0.306 RESID 145 (Y): C 175.673 175.673 175.304 0.369 RESID 145 (Y): CA 57.806 57.806 55.603 2.203 RESID 145 (Y): CB 38.461 38.461 38.130 0.331 RESID 145 (Y): H 7.903 7.903 7.033 0.870 RESID 146 (S): N 117.315 117.315 115.716 1.599 RESID 146 (S): HA 4.753 4.753 5.017 -0.264 RESID 146 (S): CA 55.888 55.888 54.921 0.967 RESID 146 (S): CB 63.503 63.503 63.926 -0.423 RESID 146 (S): H 7.782 7.782 7.226 0.556 RESID 147 (P): HA 4.112 4.112 4.466 -0.354 RESID 147 (P): C 177.360 177.360 177.516 -0.156 RESID 147 (P): CA 62.489 62.489 64.129 -1.640 RESID 147 (P): CB 31.142 31.142 31.867 -0.725 RESID 148 (T): N 114.330 114.330 108.018 6.312 RESID 148 (T): HA 4.215 4.215 4.333 -0.118 RESID 148 (T): C 174.234 174.234 176.592 -2.358 RESID 148 (T): CA 61.910 61.910 62.116 -0.206 RESID 148 (T): CB 68.944 68.944 68.281 0.663 RESID 148 (T): H 8.090 8.090 7.782 0.308 RESID 149 (S): N 116.989 116.989 118.838 -1.849 RESID 149 (S): HA 4.455 4.455 4.184 0.271 RESID 149 (S): C 178.575 178.575 175.810 2.765 RESID 149 (S): CA 57.499 57.499 61.101 -3.602 RESID 149 (S): CB 64.089 64.089 62.746 1.343 RESID 149 (S): H 8.250 8.250 7.716 0.534 RESID 150 (I): N 122.301 122.301 121.018 1.283 RESID 150 (I): HA 4.074 4.074 3.761 0.313 RESID 150 (I): C 178.451 178.451 178.050 0.401 RESID 150 (I): CA 60.867 60.867 63.717 -2.850 RESID 150 (I): CB 40.220 40.220 36.708 3.512 RESID 150 (I): H 7.877 7.877 7.899 -0.022 RESID 151 (L): N 118.864 118.864 117.564 1.300 RESID 151 (L): HA 3.853 3.853 4.076 -0.223 RESID 151 (L): C 177.608 177.608 176.888 0.720 RESID 151 (L): CA 57.217 57.217 57.554 -0.337 RESID 151 (L): CB 40.788 40.788 41.244 -0.456 RESID 151 (L): H 7.544 7.544 7.779 -0.235 RESID 152 (D): N 115.736 115.736 117.431 -1.695 RESID 152 (D): HA 4.624 4.624 4.377 0.247 RESID 152 (D): C 175.772 175.772 176.933 -1.161 RESID 152 (D): CA 53.252 53.252 55.439 -2.187 RESID 152 (D): CB 40.410 40.410 41.507 -1.097 RESID 152 (D): H 7.610 7.610 8.047 -0.437 RESID 153 (I): N 121.699 121.699 122.914 -1.215 RESID 153 (I): HA 4.151 4.151 4.012 0.139 RESID 153 (I): C 173.713 173.713 174.542 -0.829 RESID 153 (I): CA 59.402 59.402 61.208 -1.806 RESID 153 (I): CB 35.093 35.093 36.541 -1.448 RESID 153 (I): H 7.406 7.406 7.560 -0.154 RESID 154 (R): N 124.877 124.877 125.528 -0.651 RESID 154 (R): HA 4.750 4.750 4.788 -0.038 RESID 154 (R): C 175.723 175.723 175.336 0.387 RESID 154 (R): CA 53.838 53.838 53.484 0.354 RESID 154 (R): CB 30.272 30.272 32.178 -1.907 RESID 154 (R): H 8.193 8.193 7.622 0.571 RESID 155 (Q): N 126.363 126.363 122.603 3.760 RESID 155 (Q): HA 3.720 3.720 3.433 0.287 RESID 155 (Q): C 177.037 177.037 175.679 1.358 RESID 155 (Q): CA 54.875 54.875 55.572 -0.697 RESID 155 (Q): CB 26.151 26.151 28.320 -2.169 RESID 155 (Q): H 7.647 7.647 7.902 -0.255 RESID 156 (G): N 116.439 116.439 111.302 5.137 RESID 156 (G): CA 44.465 44.465 42.050 2.415 RESID 156 (G): H 9.772 9.772 8.017 1.755 RESID 157 (P): HA 4.372 4.372 4.407 -0.035 RESID 157 (P): C 178.551 178.551 177.482 1.069 RESID 157 (P): CA 64.832 64.832 64.418 0.413 RESID 157 (P): CB 30.857 30.857 32.288 -1.431 RESID 158 (K): N 116.364 116.364 118.510 -2.146 RESID 158 (K): HA 4.277 4.277 4.384 -0.107 RESID 158 (K): C 175.499 175.499 176.093 -0.594 RESID 158 (K): CA 54.423 54.423 55.998 -1.575 RESID 158 (K): CB 31.427 31.427 33.419 -1.992 RESID 158 (K): H 8.511 8.511 8.330 0.181 RESID 159 (E): N 125.580 125.580 121.204 4.376 RESID 159 (E): HA 4.537 4.537 4.548 -0.011 RESID 159 (E): CA 54.874 54.874 53.769 1.105 RESID 159 (E): CB 30.993 30.993 30.128 0.865 RESID 159 (E): H 6.922 6.922 7.722 -0.800 RESID 160 (P): HA 4.556 4.556 4.635 -0.079 RESID 160 (P): C 177.410 177.410 176.683 0.727 RESID 161 (F): N 128.041 128.041 127.120 0.921 RESID 161 (F): HA 4.381 4.381 4.322 0.059 RESID 161 (F): C 176.740 176.740 176.897 -0.157 RESID 161 (F): CA 61.910 61.910 61.368 0.541 RESID 161 (F): CB 38.608 38.608 39.646 -1.038 RESID 161 (F): H 9.424 9.424 8.943 0.481 RESID 162 (R): N 115.115 115.115 120.484 -5.369 RESID 162 (R): HA 3.711 3.711 3.869 -0.158 RESID 162 (R): C 177.162 177.162 177.721 -0.559 RESID 162 (R): CA 59.695 59.695 59.829 -0.134 RESID 162 (R): CB 29.646 29.646 29.262 0.384 RESID 162 (R): H 8.989 8.989 8.727 0.262 RESID 163 (D): N 118.239 118.239 116.222 2.017 RESID 163 (D): HA 4.302 4.302 4.424 -0.122 RESID 163 (D): C 178.055 178.055 177.992 0.063 RESID 163 (D): CA 56.474 56.474 57.342 -0.868 RESID 163 (D): CB 39.644 39.644 40.598 -0.954 RESID 163 (D): H 6.863 6.863 8.547 -1.684 RESID 164 (Y): N 124.174 124.174 122.250 1.924 RESID 164 (Y): HA 4.455 4.455 4.087 0.368 RESID 164 (Y): C 177.459 177.459 177.163 0.296 RESID 164 (Y): CA 57.217 57.217 61.253 -4.036 RESID 164 (Y): CB 37.729 37.729 38.487 -0.758 RESID 164 (Y): H 7.469 7.469 7.776 -0.307 RESID 165 (V): N 119.955 119.955 117.929 2.026 RESID 165 (V): HA 2.690 2.690 3.255 -0.565 RESID 165 (V): C 177.658 177.658 176.836 0.822 RESID 165 (V): CA 66.013 66.013 65.467 0.546 RESID 165 (V): CB 30.857 30.857 31.350 -0.493 RESID 165 (V): H 8.153 8.153 8.252 -0.099 RESID 166 (D): N 117.302 117.302 119.663 -2.361 RESID 166 (D): HA 4.389 4.389 3.880 0.509 RESID 166 (D): C 176.219 176.219 177.741 -1.522 RESID 166 (D): CA 57.220 57.220 57.184 0.036 RESID 166 (D): CB 40.220 40.220 40.787 -0.567 RESID 166 (D): H 7.444 7.444 7.419 0.025 RESID 167 (R): N 119.489 119.489 118.415 1.074 RESID 167 (R): HA 4.114 4.114 3.950 0.164 RESID 167 (R): C 176.293 176.293 178.367 -2.074 RESID 167 (R): CA 59.402 59.402 58.181 1.221 RESID 167 (R): CB 30.114 30.114 29.465 0.649 RESID 167 (R): H 7.845 7.845 7.419 0.426 RESID 168 (F): N 123.864 123.864 123.186 0.678 RESID 168 (F): HA 3.804 3.804 3.939 -0.135 RESID 168 (F): C 177.087 177.087 176.883 0.204 RESID 168 (F): CA 61.453 61.453 60.612 0.841 RESID 168 (F): CB 36.715 36.715 38.678 -1.963 RESID 168 (F): H 8.912 8.912 7.274 1.638 RESID 169 (Y): N 116.052 116.052 114.773 1.279 RESID 169 (Y): HA 4.033 4.033 4.337 -0.304 RESID 169 (Y): C 175.673 175.673 177.804 -2.131 RESID 169 (Y): CA 61.317 61.317 58.268 3.049 RESID 169 (Y): CB 36.703 36.703 37.165 -0.462 RESID 169 (Y): H 8.517 8.517 7.438 1.079 RESID 170 (K): N 121.676 121.676 121.326 0.350 RESID 170 (K): HA 3.978 3.978 4.085 -0.107 RESID 170 (K): C 176.219 176.219 178.761 -2.542 RESID 170 (K): CA 59.695 59.695 59.488 0.207 RESID 170 (K): CB 31.871 31.871 31.988 -0.117 RESID 170 (K): H 8.295 8.295 7.182 1.113 RESID 171 (T): N 116.791 116.791 116.076 0.715 RESID 171 (T): HA 3.951 3.951 4.014 -0.063 RESID 171 (T): C 179.096 179.096 176.805 2.291 RESID 171 (T): CA 66.432 66.432 66.125 0.307 RESID 171 (T): CB 67.896 67.896 68.681 -0.785 RESID 171 (T): H 7.607 7.607 7.888 -0.281 RESID 172 (L): N 122.768 122.768 122.073 0.695 RESID 172 (L): HA 3.820 3.820 4.109 -0.288 RESID 172 (L): C 176.913 176.913 178.479 -1.566 RESID 172 (L): CA 57.352 57.352 58.133 -0.781 RESID 172 (L): CB 41.537 41.537 42.060 -0.523 RESID 172 (L): H 7.874 7.874 7.542 0.332 RESID 173 (R): N 116.663 116.663 120.199 -3.536 RESID 173 (R): HA 4.135 4.135 4.094 0.041 RESID 173 (R): C 178.055 178.055 177.534 0.521 RESID 173 (R): CA 57.645 57.645 58.352 -0.707 RESID 173 (R): CB 29.235 29.235 29.861 -0.626 RESID 173 (R): H 7.899 7.899 8.215 -0.316 RESID 174 (A): N 121.051 121.051 120.075 0.976 RESID 174 (A): HA 4.210 4.210 4.125 0.085 RESID 174 (A): C 175.648 175.648 177.439 -1.791 RESID 174 (A): CA 52.959 52.959 54.034 -1.075 RESID 174 (A): CB 17.520 17.520 18.827 -1.307 RESID 174 (A): H 7.520 7.520 7.630 -0.110 RESID 175 (E): N 117.846 117.846 118.132 -0.286 RESID 175 (E): HA 4.239 4.239 4.500 -0.261 RESID 175 (E): C 176.765 176.765 175.658 1.107 RESID 175 (E): CA 55.888 55.888 55.203 0.685 RESID 175 (E): CB 29.082 29.082 30.528 -1.446 RESID 175 (E): H 7.782 7.782 7.618 0.164 RESID 176 (Q): N 118.239 118.239 118.440 -0.201 RESID 176 (Q): HA 4.163 4.163 4.521 -0.358 RESID 176 (Q): C 178.551 178.551 174.941 3.610 RESID 176 (Q): CA 55.595 55.595 54.509 1.086 RESID 176 (Q): CB 27.982 27.982 30.350 -2.368 RESID 176 (Q): H 8.089 8.089 8.378 -0.289 RESID 177 (A): N 122.768 122.768 122.907 -0.139 RESID 177 (A): HA 4.285 4.285 4.668 -0.383 RESID 177 (A): C 176.616 176.616 176.059 0.557 RESID 177 (A): CA 53.720 53.720 52.071 1.649 RESID 177 (A): CB 17.944 17.944 20.913 -2.969 RESID 177 (A): H 7.859 7.859 8.154 -0.295 RESID 178 (S): N 114.490 114.490 114.659 -0.169 RESID 178 (S): HA 4.356 4.356 4.656 -0.300 RESID 178 (S): C 174.706 174.706 173.229 1.477 RESID 178 (S): CA 57.645 57.645 59.047 -1.402 RESID 178 (S): CB 63.796 63.796 63.147 0.649 RESID 178 (S): H 8.086 8.086 8.603 -0.517 RESID 179 (Q): N 120.739 120.739 119.812 0.927 RESID 179 (Q): HA 4.135 4.135 4.521 -0.386 RESID 179 (Q): C 177.286 177.286 174.738 2.548 RESID 179 (Q): CA 56.474 56.474 55.788 0.686 RESID 179 (Q): CB 28.064 28.064 30.272 -2.208 RESID 179 (Q): H 8.469 8.469 7.817 0.652 RESID 180 (E): N 118.864 118.864 120.509 -1.645 RESID 180 (E): HA 4.199 4.199 4.274 -0.075 RESID 180 (E): C 177.583 177.583 176.578 1.005 RESID 180 (E): CA 57.059 57.059 57.099 -0.040 RESID 180 (E): CB 28.650 28.650 29.388 -0.738 RESID 180 (E): H 8.387 8.387 8.686 -0.299 RESID 181 (V): N 120.114 120.114 116.069 4.045 RESID 181 (V): HA 3.917 3.917 3.986 -0.069 RESID 181 (V): C 178.228 178.228 175.515 2.713 RESID 181 (V): CA 62.917 62.917 62.651 0.266 RESID 181 (V): CB 31.647 31.647 30.500 1.147 RESID 181 (V): H 7.685 7.685 7.713 -0.028 RESID 182 (K): N 118.552 118.552 122.956 -4.404 RESID 182 (K): HA 4.129 4.129 4.327 -0.198 RESID 182 (K): C 177.930 177.930 177.116 0.814 RESID 182 (K): CA 56.766 56.766 57.390 -0.624 RESID 182 (K): CB 31.579 31.579 33.216 -1.637 RESID 182 (K): H 8.447 8.447 8.476 -0.029 RESID 183 (N): N 118.864 118.864 115.955 2.909 RESID 183 (N): HA 4.670 4.670 4.884 -0.214 RESID 183 (N): C 178.327 178.327 176.328 1.999 RESID 183 (N): CA 53.545 53.545 54.326 -0.781 RESID 183 (N): CB 37.729 37.729 40.557 -2.829 RESID 183 (N): H 8.464 8.464 7.910 0.554 RESID 184 (A): N 122.301 122.301 124.090 -1.789 RESID 184 (A): HA 4.187 4.187 4.128 0.059 RESID 184 (A): C 175.896 175.896 178.290 -2.394 RESID 184 (A): CA 52.666 52.666 54.536 -1.870 RESID 184 (A): CB 17.520 17.520 18.332 -0.812 RESID 184 (A): H 8.087 8.087 8.617 -0.530 RESID 185 (A): N 121.989 121.989 118.404 3.585 RESID 185 (A): HA 4.295 4.295 4.106 0.189 RESID 185 (A): C 176.070 176.070 178.604 -2.534 RESID 185 (A): CA 52.959 52.959 53.916 -0.957 RESID 185 (A): CB 17.227 17.227 18.468 -1.241 RESID 185 (A): H 8.254 8.254 8.399 -0.145 RESID 186 (T): N 114.177 114.177 113.993 0.184 RESID 186 (T): HA 3.932 3.932 4.037 -0.105 RESID 186 (T): C 180.064 180.064 175.965 4.099 RESID 186 (T): CA 64.246 64.246 65.351 -1.105 RESID 186 (T): CB 68.482 68.482 68.382 0.100 RESID 186 (T): H 8.093 8.093 8.168 -0.075 RESID 187 (E): N 118.864 118.864 121.979 -3.115 RESID 187 (E): HA 4.037 4.037 3.949 0.088 RESID 187 (E): C 177.831 177.831 178.623 -0.792 RESID 187 (E): CA 58.524 58.524 60.456 -1.933 RESID 187 (E): CB 28.064 28.064 29.024 -0.961 RESID 187 (E): H 8.398 8.398 7.624 0.774 RESID 188 (T): N 111.677 111.677 115.480 -3.803 RESID 188 (T): HA 3.956 3.956 4.199 -0.243 RESID 188 (T): C 176.268 176.268 176.494 -0.226 RESID 188 (T): CA 64.381 64.381 65.758 -1.377 RESID 188 (T): CB 68.482 68.482 68.570 -0.088 RESID 188 (T): H 7.636 7.636 7.832 -0.196 RESID 189 (L): N 122.301 122.301 122.354 -0.053 RESID 189 (L): HA 4.105 4.105 4.136 -0.031 RESID 189 (L): C 177.261 177.261 178.715 -1.454 RESID 189 (L): CA 56.766 56.766 57.825 -1.059 RESID 189 (L): CB 41.829 41.829 40.889 0.940 RESID 189 (L): H 7.878 7.878 7.484 0.394 RESID 190 (L): N 119.489 119.489 120.255 -0.766 RESID 190 (L): HA 3.521 3.521 3.811 -0.290 RESID 190 (L): C 177.583 177.583 178.884 -1.301 RESID 190 (L): CA 57.220 57.220 57.670 -0.450 RESID 190 (L): CB 41.392 41.392 41.620 -0.228 RESID 190 (L): H 7.512 7.512 8.170 -0.658 RESID 191 (V): N 116.364 116.364 117.240 -0.876 RESID 191 (V): HA 3.604 3.604 3.794 -0.190 RESID 191 (V): C 177.286 177.286 177.416 -0.130 RESID 191 (V): CA 66.013 66.013 65.671 0.342 RESID 191 (V): CB 31.286 31.286 32.127 -0.841 RESID 191 (V): H 7.480 7.480 7.662 -0.182 RESID 192 (Q): N 116.403 116.403 117.728 -1.325 RESID 192 (Q): HA 3.831 3.831 4.309 -0.478 RESID 192 (Q): C 177.534 177.534 177.074 0.460 RESID 192 (Q): CA 58.974 58.974 58.229 0.745 RESID 192 (Q): CB 30.857 30.857 29.466 1.391 RESID 192 (Q): H 7.765 7.765 8.258 -0.493 RESID 193 (N): N 115.115 115.115 117.770 -2.655 RESID 193 (N): HA 4.827 4.827 4.826 0.001 RESID 193 (N): C 181.379 181.379 174.706 6.673 RESID 193 (N): CA 52.080 52.080 55.044 -2.964 RESID 193 (N): CB 37.729 37.729 39.595 -1.866 RESID 193 (N): H 7.768 7.768 8.051 -0.283 RESID 194 (A): N 124.176 124.176 121.223 2.953 RESID 194 (A): HA 4.270 4.270 4.648 -0.378 RESID 194 (A): C 175.648 175.648 175.992 -0.344 RESID 194 (A): CA 51.202 51.202 51.343 -0.141 RESID 194 (A): CB 18.556 18.556 20.767 -2.211 RESID 194 (A): H 7.217 7.217 7.744 -0.527 RESID 195 (N): N 119.177 119.177 116.906 2.271 RESID 195 (N): HA 4.534 4.534 4.544 -0.010 RESID 195 (N): CA 50.909 50.909 52.155 -1.246 RESID 195 (N): CB 34.800 34.800 37.498 -2.697 RESID 195 (N): H 8.992 8.992 8.313 0.679 RESID 196 (P): HA 4.269 4.269 4.258 0.011 RESID 196 (P): C 178.824 178.824 178.281 0.543 RESID 196 (P): CA 65.553 65.553 65.736 -0.183 RESID 196 (P): CB 31.579 31.579 31.935 -0.356 RESID 197 (D): N 114.802 114.802 118.788 -3.986 RESID 197 (D): HA 4.292 4.292 4.349 -0.057 RESID 197 (D): C 179.022 179.022 177.484 1.538 RESID 197 (D): CA 56.307 56.307 58.251 -1.944 RESID 197 (D): CB 40.806 40.806 40.250 0.556 RESID 197 (D): H 7.623 7.623 8.577 -0.954 RESID 198 (C): N 115.739 115.739 117.144 -1.405 RESID 198 (C): HA 4.243 4.243 4.043 0.200 RESID 198 (C): C 176.343 176.343 176.177 0.166 RESID 198 (C): CA 62.917 62.917 61.446 1.471 RESID 198 (C): CB 27.323 27.323 27.449 -0.126 RESID 198 (C): H 8.469 8.469 8.175 0.294 RESID 199 (K): N 121.051 121.051 120.541 0.510 RESID 199 (K): HA 4.202 4.202 3.929 0.273 RESID 199 (K): C 176.616 176.616 178.533 -1.917 RESID 199 (K): CA 59.560 59.560 60.105 -0.545 RESID 199 (K): CB 31.579 31.579 31.992 -0.413 RESID 199 (K): H 9.401 9.401 7.960 1.441 RESID 200 (T): N 112.302 112.302 116.024 -3.722 RESID 200 (T): HA 3.728 3.728 4.041 -0.313 RESID 200 (T): C 176.318 176.318 177.017 -0.699 RESID 200 (T): CA 66.139 66.139 67.044 -0.905 RESID 200 (T): CB 68.189 68.189 68.651 -0.462 RESID 200 (T): H 7.512 7.512 7.805 -0.293 RESID 201 (I): N 121.676 121.676 121.391 0.285 RESID 201 (I): HA 3.587 3.587 3.763 -0.176 RESID 201 (I): C 177.261 177.261 177.859 -0.598 RESID 201 (I): CA 64.246 64.246 64.698 -0.452 RESID 201 (I): CB 37.143 37.143 37.905 -0.762 RESID 201 (I): H 6.704 6.704 7.429 -0.725 RESID 202 (L): N 118.239 118.239 121.055 -2.816 RESID 202 (L): HA 3.682 3.682 3.959 -0.277 RESID 202 (L): C 178.228 178.228 178.356 -0.128 RESID 202 (L): CA 56.766 56.766 58.490 -1.724 RESID 202 (L): CB 41.829 41.829 41.451 0.378 RESID 202 (L): H 8.421 8.421 8.229 0.192 RESID 203 (K): N 118.425 118.425 118.820 -0.395 RESID 203 (K): HA 3.936 3.936 4.004 -0.068 RESID 203 (K): C 178.253 178.253 178.891 -0.638 RESID 203 (K): CA 58.231 58.231 59.249 -1.018 RESID 203 (K): CB 30.993 30.993 32.054 -1.061 RESID 203 (K): H 8.403 8.403 8.189 0.214 RESID 204 (A): N 119.177 119.177 121.516 -2.339 RESID 204 (A): HA 4.181 4.181 4.242 -0.061 RESID 204 (A): C 178.699 178.699 179.020 -0.321 RESID 204 (A): CA 53.116 53.116 53.903 -0.787 RESID 204 (A): CB 17.227 17.227 18.548 -1.321 RESID 204 (A): H 7.061 7.061 7.464 -0.403 RESID 205 (L): N 117.302 117.302 118.763 -1.461 RESID 205 (L): HA 4.094 4.094 4.205 -0.111 RESID 205 (L): C 178.303 178.303 177.146 1.157 RESID 205 (L): CA 56.045 56.045 55.532 0.513 RESID 205 (L): CB 41.392 41.392 42.856 -1.464 RESID 205 (L): H 7.329 7.329 7.604 -0.275 RESID 206 (G): N 103.866 103.866 106.674 -2.808 RESID 206 (G): CA 43.880 43.880 44.083 -0.203 RESID 206 (G): H 7.355 7.355 7.593 -0.238 RESID 207 (P): HA 4.451 4.451 4.329 0.122 RESID 207 (P): C 178.055 178.055 177.682 0.373 RESID 207 (P): CA 62.917 62.917 62.842 0.075 RESID 207 (P): CB 30.700 30.700 32.220 -1.520 RESID 208 (G): N 109.178 109.178 107.541 1.637 RESID 208 (G): CA 44.758 44.758 45.431 -0.673 RESID 208 (G): H 8.684 8.684 8.644 0.040 RESID 209 (A): N 122.926 122.926 122.464 0.462 RESID 209 (A): HA 4.337 4.337 4.254 0.083 RESID 209 (A): C 177.608 177.608 177.300 0.308 RESID 209 (A): CA 52.531 52.531 52.609 -0.078 RESID 209 (A): CB 17.970 17.970 19.742 -1.772 RESID 209 (A): H 7.053 7.053 7.626 -0.573 RESID 210 (T): N 112.615 112.615 114.649 -2.034 RESID 210 (T): HA 4.356 4.356 4.395 -0.039 RESID 210 (T): C 174.904 174.904 176.089 -1.185 RESID 210 (T): CA 59.560 59.560 60.975 -1.415 RESID 210 (T): CB 70.703 70.703 70.653 0.050 RESID 210 (T): H 8.467 8.467 7.885 0.582 RESID 211 (L): N 121.989 121.989 122.768 -0.779 RESID 211 (L): HA 4.262 4.262 4.021 0.241 RESID 211 (L): C 179.002 179.002 178.589 0.413 RESID 211 (L): CA 57.352 57.352 58.458 -1.106 RESID 211 (L): CB 40.072 40.072 40.691 -0.620 RESID 211 (L): H 8.837 8.837 8.667 0.170 RESID 212 (E): N 117.011 117.011 118.217 -1.206 RESID 212 (E): HA 3.943 3.943 3.938 0.005 RESID 212 (E): C 181.230 181.230 178.684 2.546 RESID 212 (E): CA 59.695 59.695 59.122 0.573 RESID 212 (E): CB 28.357 28.357 28.715 -0.358 RESID 212 (E): H 8.505 8.505 8.936 -0.431 RESID 213 (E): N 120.427 120.427 121.184 -0.757 RESID 213 (E): HA 3.874 3.874 4.136 -0.262 RESID 213 (E): C 180.014 180.014 179.007 1.007 RESID 213 (E): CA 58.524 58.524 58.941 -0.417 RESID 213 (E): CB 29.384 29.384 29.592 -0.208 RESID 213 (E): H 7.690 7.690 7.462 0.228 RESID 214 (M): N 118.552 118.552 118.862 -0.310 RESID 214 (M): HA 4.019 4.019 4.033 -0.014 RESID 214 (M): C 177.335 177.335 178.574 -1.239 RESID 214 (M): CA 59.695 59.695 60.035 -0.341 RESID 214 (M): CB 32.164 32.164 32.832 -0.668 RESID 214 (M): H 8.446 8.446 8.623 -0.177 RESID 215 (M): N 116.364 116.364 119.244 -2.880 RESID 215 (M): HA 4.119 4.119 4.350 -0.231 RESID 215 (M): C 174.284 174.284 178.311 -4.027 RESID 215 (M): CA 58.524 58.524 59.475 -0.951 RESID 215 (M): CB 31.871 31.871 32.239 -0.368 RESID 215 (M): H 8.514 8.514 8.239 0.275 RESID 216 (T): N 116.052 116.052 116.448 -0.396 RESID 216 (T): HA 3.788 3.788 4.049 -0.261 RESID 216 (T): C 176.616 176.616 176.626 -0.010 RESID 216 (T): CA 65.553 65.553 66.629 -1.076 RESID 216 (T): CB 67.896 67.896 68.713 -0.817 RESID 216 (T): H 8.255 8.255 7.856 0.399 RESID 217 (A): N 122.301 122.301 123.638 -1.337 RESID 217 (A): HA 4.229 4.229 4.173 0.056 RESID 217 (A): C 180.064 180.064 179.185 0.879 RESID 217 (A): CA 54.289 54.289 55.012 -0.723 RESID 217 (A): CB 18.106 18.106 18.123 -0.017 RESID 217 (A): H 7.874 7.874 8.164 -0.290 RESID 218 (C): N 110.115 110.115 117.998 -7.883 RESID 218 (C): HA 4.302 4.302 4.101 0.201 RESID 218 (C): C 175.400 175.400 176.855 -1.455 RESID 218 (C): CA 59.565 59.565 62.181 -2.616 RESID 218 (C): CB 27.949 27.949 27.321 0.628 RESID 218 (C): H 7.271 7.271 8.055 -0.784 RESID 219 (Q): N 121.364 121.364 119.139 2.225 RESID 219 (Q): HA 4.186 4.186 4.318 -0.132 RESID 219 (Q): C 176.442 176.442 177.297 -0.855 RESID 219 (Q): CA 57.803 57.803 58.000 -0.197 RESID 219 (Q): CB 27.920 27.920 29.099 -1.179 RESID 219 (Q): H 7.425 7.425 8.037 -0.612 RESID 220 (G): N 109.490 109.490 107.492 1.998 RESID 220 (G): C 177.355 177.355 174.441 2.914 RESID 220 (G): CA 44.465 44.465 44.785 -0.320 RESID 220 (G): H 8.597 8.597 7.781 0.816 RESID 221 (V): N 120.114 120.114 120.468 -0.354 RESID 221 (V): HA 3.888 3.888 3.648 0.240 RESID 221 (V): C 176.938 176.938 176.648 0.290 RESID 221 (V): CA 62.624 62.624 63.795 -1.171 RESID 221 (V): CB 30.407 30.407 32.530 -2.123 RESID 221 (V): H 7.284 7.284 7.314 -0.029 RESID 222 (G): N 115.427 115.427 114.354 1.073 RESID 222 (G): C 174.036 174.036 174.242 -0.206 RESID 222 (G): CA 44.173 44.173 44.572 -0.399 RESID 222 (G): H 8.665 8.665 8.513 0.152 RESID 223 (G): N 107.928 107.928 107.049 0.879 RESID 223 (G): CA 43.158 43.158 44.923 -1.765 RESID 223 (G): H 7.913 7.913 8.233 -0.320 RESID 224 (P): HA 4.418 4.418 4.249 0.169 RESID 224 (P): C 177.806 177.806 177.438 0.368 RESID 224 (P): CA 62.624 62.624 63.224 -0.600 RESID 224 (P): CB 30.441 30.441 31.848 -1.407 RESID 225 (G): N 108.553 108.553 107.675 0.878 RESID 225 (G): C 173.962 173.962 173.636 0.326 RESID 225 (G): CA 44.758 44.758 45.231 -0.473 RESID 225 (G): H 8.449 8.449 8.208 0.241 RESID 226 (H): N 118.239 118.239 120.827 -2.588 RESID 226 (H): HA 4.584 4.584 4.821 -0.237 RESID 226 (H): C 174.433 174.433 175.388 -0.955 RESID 226 (H): CA 55.302 55.302 54.089 1.213 RESID 226 (H): CB 29.100 29.100 29.995 -0.895 RESID 226 (H): H 8.156 8.156 8.024 0.132 RESID 227 (K): N 121.676 121.676 124.643 -2.967 RESID 227 (K): HA 4.290 4.290 4.189 0.101 RESID 227 (K): C 175.896 175.896 176.350 -0.454 RESID 227 (K): CA 55.595 55.595 56.184 -0.589 RESID 227 (K): CB 30.407 30.407 32.924 -2.517 RESID 227 (K): H 8.313 8.313 8.449 -0.136 RESID 228 (A): N 124.801 124.801 122.368 2.433 RESID 228 (A): HA 4.229 4.229 4.281 -0.052 RESID 228 (A): C 177.509 177.509 178.102 -0.593 RESID 228 (A): CA 51.202 51.202 52.307 -1.105 RESID 228 (A): CB 17.813 17.813 19.185 -1.372 RESID 228 (A): H 8.283 8.283 8.221 0.062 RESID 229 (R): N 120.427 120.427 121.663 -1.236 RESID 229 (R): HA 4.326 4.326 4.147 0.179 RESID 229 (R): C 176.045 176.045 175.711 0.334 RESID 229 (R): CA 55.302 55.302 56.667 -1.365 RESID 229 (R): CB 28.064 28.064 30.737 -2.673 RESID 229 (R): H 8.328 8.328 8.378 -0.050 RESID 230 (V): N 121.051 121.051 120.054 0.997 RESID 230 (V): HA 4.067 4.067 4.332 -0.265 RESID 230 (V): C 173.143 173.143 174.976 -1.833 RESID 230 (V): CA 61.745 61.745 61.641 0.104 RESID 230 (V): CB 31.579 31.579 32.897 -1.318 RESID 230 (V): H 8.043 8.043 8.366 -0.323 N HA C CA CB H RESID 2 (I): -1.728 0.030 0.051 -0.787 -3.426 0.730 RESID 3 (V): 0.128 -0.575 -0.594 1.591 -2.113 0.271 RESID 4 (Q): 1.442 -0.151 1.586 0.863 -0.001 -0.010 RESID 5 (N): 0.642 0.178 -3.429 -0.242 -0.372 0.218 RESID 6 (L): -1.670 -0.065 0.818 -1.281 0.473 -0.468 RESID 7 (Q): -2.864 0.063 -0.518 -0.661 0.708 -0.467 RESID 8 (G): 0.971 ----- 0.711 0.122 ----- 0.133 RESID 9 (Q): -0.314 -0.238 0.484 0.613 -0.570 -0.153 RESID 10 (M): -4.090 0.138 -1.735 -1.214 -0.920 -0.373 RESID 11 (V): 0.010 -0.571 0.594 3.300 -1.580 -0.121 RESID 12 (H): -4.832 0.002 -0.134 -1.080 -1.635 0.005 RESID 13 (Q): -1.202 0.076 -0.990 -0.615 1.030 0.020 RESID 14 (A): -1.119 0.069 -0.030 0.867 -1.765 -0.019 RESID 15 (I): 1.660 0.115 -1.376 -2.108 -0.826 -0.124 RESID 16 (S): 2.738 -0.183 ----- -0.501 -0.330 -0.098 RESID 17 (P): ----- -0.286 -0.147 -0.428 -0.445 ----- RESID 18 (R): -2.622 -0.040 1.022 -1.609 -0.347 -0.959 RESID 19 (T): 4.154 -0.222 -0.168 -2.071 0.456 -0.339 RESID 20 (L): -0.699 -0.000 -0.363 0.159 -0.578 0.626 RESID 21 (N): -1.698 -0.122 -1.990 -1.474 1.347 -0.130 RESID 22 (A): -0.931 0.075 0.488 0.153 -0.166 -0.744 RESID 23 (W): 0.269 0.333 -2.286 -3.831 0.213 -0.169 RESID 24 (V): -0.958 -0.713 -0.151 -0.027 0.889 -0.109 RESID 25 (K): -5.182 -0.085 -0.427 -0.469 -1.883 -0.517 RESID 26 (V): -1.550 0.155 -0.388 -1.280 -0.844 -0.214 RESID 27 (V): 0.979 -0.519 1.704 -0.273 -1.003 -0.156 RESID 28 (E): 2.515 -0.007 0.329 0.853 0.194 0.522 RESID 29 (E): -3.206 0.085 0.795 -1.192 1.554 0.306 RESID 30 (K): -0.086 -0.240 0.536 -0.179 -2.585 0.642 RESID 31 (A): 1.920 -0.280 -1.667 -0.654 -1.295 0.088 RESID 32 (F): -6.973 0.062 -1.060 0.626 0.663 -0.799 RESID 33 (S): -3.334 0.320 ----- -1.586 0.346 -0.730 RESID 34 (P): ----- -0.182 0.335 0.809 -0.301 ----- RESID 35 (E): 0.474 -0.113 1.754 1.113 0.245 -0.118 RESID 36 (V): -3.755 -0.098 1.159 -0.181 -0.325 0.710 RESID 37 (I): -2.571 0.016 ----- -0.038 6.715 -0.188 RESID 38 (P): ----- 0.071 0.753 -1.362 -1.218 ----- RESID 39 (M): -2.852 0.124 -3.033 -0.878 -0.653 -0.716 RESID 40 (F): 2.566 0.090 0.600 1.651 4.212 0.257 RESID 41 (S): -1.501 -0.350 -0.211 0.860 -2.307 0.431 RESID 42 (A): -1.027 -0.176 0.488 1.283 -1.550 -0.164 RESID 43 (L): -1.697 -0.029 -1.174 0.403 -0.528 -0.109 RESID 44 (S): -2.499 -0.288 0.305 1.797 0.094 -0.601 RESID 45 (E): 1.188 -0.044 0.799 -0.104 -1.160 -0.163 RESID 46 (G): 0.837 ----- -0.036 0.626 ----- 0.279 RESID 47 (A): -5.517 0.540 1.909 -0.139 0.396 -0.303 RESID 48 (T): -4.863 -0.100 ----- 1.061 -3.057 0.914 RESID 49 (P): ----- ----- 0.989 ----- ----- ----- RESID 50 (Q): -1.016 0.008 2.275 1.090 -0.874 -0.138 RESID 51 (D): -2.942 -0.036 -0.329 0.291 2.137 -0.553 RESID 52 (L): 0.552 0.525 0.194 -1.286 0.104 0.892 RESID 53 (N): 0.824 0.235 0.378 0.411 -0.758 -0.070 RESID 54 (T): 1.715 0.118 1.580 0.137 -0.144 0.288 RESID 55 (M): 1.721 0.209 ----- 0.917 0.729 0.699 RESID 56 (L): 4.538 0.320 -0.844 1.103 -0.175 0.978 RESID 57 (N): -2.202 0.063 -0.469 -1.349 -0.649 0.351 RESID 58 (T): -2.810 -0.229 -0.280 2.482 0.018 -0.413 RESID 59 (V): 0.352 0.317 -0.880 -0.932 -0.768 -0.287 RESID 60 (G): 5.466 ----- ----- -0.235 ----- 0.764 RESID 61 (G): -1.187 ----- 0.886 0.793 ----- 0.209 RESID 62 (H): 0.264 -0.225 -0.518 3.455 1.041 0.397 RESID 63 (Q): -5.808 0.248 1.289 0.122 0.234 0.365 RESID 64 (A): -1.023 -0.014 1.208 0.283 -0.030 0.258 RESID 65 (A): 0.983 0.063 -0.081 0.180 0.599 0.200 RESID 66 (M): -1.999 0.229 -0.129 -3.671 -2.719 -0.221 RESID 67 (Q): 0.924 0.004 1.122 0.216 -0.486 -0.169 RESID 68 (M): -0.735 0.027 ----- 0.456 -0.976 -0.089 RESID 69 (L): 2.179 -0.139 0.444 0.394 -0.120 0.422 RESID 70 (K): -0.325 0.128 -0.304 -0.458 -0.030 0.295 RESID 71 (E): -0.723 0.002 0.533 -0.386 -1.204 0.209 RESID 72 (T): 1.642 -0.135 0.071 -0.033 0.509 -0.208 RESID 73 (I): 0.322 0.112 -0.132 -3.519 0.063 -0.104 RESID 74 (N): -3.359 -0.330 0.869 -0.524 -1.068 0.164 RESID 75 (E): 2.159 0.044 -0.083 -0.190 -0.289 -0.328 RESID 76 (E): 0.655 0.560 0.162 -1.238 1.521 0.551 RESID 77 (A): 1.395 -0.575 -0.924 -1.119 -1.518 0.440 RESID 78 (A): -3.197 0.257 0.939 -1.355 -0.053 -0.553 RESID 79 (E): 3.894 0.041 -2.327 -0.435 -0.331 -0.289 RESID 80 (W): 0.407 -0.211 1.568 1.042 ----- 0.127 RESID 81 (D): 0.820 -0.253 0.599 0.024 -0.579 -0.072 RESID 82 (R): 0.064 -0.223 0.426 0.405 -0.194 0.061 RESID 83 (L): -1.137 -0.392 -0.793 -0.956 -0.945 -0.345 RESID 84 (H): -0.729 0.035 ----- 0.046 -3.790 0.058 RESID 85 (P): ----- 0.030 1.882 -0.132 -0.762 ----- RESID 86 (V): 2.366 -0.456 0.995 2.772 -2.320 0.295 RESID 87 (H): 1.856 0.125 -1.601 -1.452 -2.733 0.524 RESID 88 (A): -2.889 0.058 1.004 -0.812 1.028 -0.165 RESID 89 (G): -1.368 ----- ----- -0.107 ----- 0.466 RESID 90 (P): ----- -0.091 -0.404 0.618 -0.212 ----- RESID 91 (I): -0.403 0.181 -0.811 -3.343 1.380 -0.364 RESID 92 (A): -2.275 -0.412 ----- 1.182 -2.974 -0.038 RESID 93 (P): ----- -0.023 0.776 -0.612 -0.333 ----- RESID 94 (G): -2.666 ----- 0.503 0.218 ----- -0.167 RESID 95 (Q): -0.780 -0.100 1.349 -0.685 -2.486 0.039 RESID 96 (M): -3.421 -0.194 1.030 -1.137 0.537 -0.026 RESID 97 (R): 0.192 -0.137 0.468 0.240 -1.947 0.556 RESID 98 (E): 0.932 -0.128 ----- -1.758 0.010 0.099 RESID 99 (P): ----- -0.187 0.664 -0.421 1.514 ----- RESID 100 (R): -0.465 0.294 ----- -2.257 -3.301 1.713 RESID 101 (G): 8.707 ----- -0.347 0.949 ----- -1.792 RESID 102 (S): 1.115 -0.150 0.894 -0.105 -0.810 0.902 RESID 103 (D): 0.504 -0.176 0.989 -0.314 -5.678 -0.905 RESID 104 (I): 3.885 -0.736 -3.585 -0.404 1.776 -1.055 RESID 105 (A): -6.392 -2.240 -0.410 -2.744 -2.560 -0.620 RESID 106 (G): -4.515 ----- -0.932 ----- ----- -0.758 RESID 107 (T): -3.330 0.371 1.242 -1.488 0.148 -0.103 RESID 108 (T): -9.750 0.029 -0.235 -1.184 -0.954 -1.255 RESID 109 (S): -6.400 0.659 -0.392 -4.681 1.953 -0.682 RESID 110 (T): -5.686 -0.064 0.638 -1.240 -1.731 0.428 RESID 111 (L): -4.246 0.121 -0.787 -0.612 -1.392 -0.225 RESID 112 (Q): -2.959 -0.205 1.496 0.900 0.128 -0.580 RESID 113 (E): -0.168 -0.659 -1.732 ----- ----- -0.548 RESID 114 (Q): -2.848 0.271 0.186 -0.640 0.960 -0.522 RESID 115 (I): -1.781 0.118 1.185 -1.990 0.415 0.257 RESID 116 (G): 11.645 ----- 0.797 1.594 ----- 0.011 RESID 117 (W): 0.223 -0.012 -0.178 4.182 -3.046 0.307 RESID 118 (M): -1.619 -0.112 -0.480 0.673 -2.881 0.379 RESID 119 (T): -8.171 0.356 -0.790 -2.593 0.698 -0.018 RESID 120 (H): 5.470 -0.406 -1.137 2.972 ----- -0.539 RESID 121 (N): 1.897 0.319 ----- -1.676 0.315 -0.747 RESID 122 (P): ----- ----- ----- ----- 2.520 ----- RESID 123 (P): ----- 0.142 0.423 0.357 0.410 ----- RESID 124 (I): -2.341 -0.290 ----- 0.921 0.825 0.655 RESID 125 (P): ----- -0.198 -1.185 -0.572 2.258 ----- RESID 126 (V): -4.514 -0.474 -0.780 0.543 -1.859 0.744 RESID 127 (G): -2.101 ----- ----- -0.044 ----- -0.705 RESID 128 (E): 0.280 0.013 0.671 -0.688 0.178 -1.148 RESID 129 (I): 5.714 -0.206 -1.153 1.732 2.038 0.931 RESID 130 (Y): -6.017 -0.403 1.109 ----- ----- -0.004 RESID 131 (K): -1.756 -0.295 -1.441 1.477 0.099 -0.760 RESID 132 (R): -3.396 0.082 ----- -0.921 -0.879 -0.146 RESID 133 (W): 2.220 0.099 -0.967 0.301 -0.511 0.021 RESID 134 (I): -0.679 0.083 0.135 -0.343 0.229 0.287 RESID 135 (I): 1.594 -0.311 0.286 1.838 1.824 0.449 RESID 136 (L): 0.570 0.307 1.484 -0.025 -0.300 -0.014 RESID 137 (G): 1.219 ----- -0.598 -2.281 ----- -0.102 RESID 138 (L): -0.884 0.236 -0.429 0.674 -0.112 1.413 RESID 139 (N): -1.183 0.031 0.181 1.037 -0.055 0.091 RESID 140 (K): -1.860 0.042 -1.267 0.143 0.283 0.010 RESID 141 (I): 0.117 0.190 0.300 0.545 0.025 -0.577 RESID 142 (V): 0.021 0.977 1.137 -0.928 -0.073 0.559 RESID 143 (R): -1.156 -0.075 0.701 -0.005 ----- -0.163 RESID 144 (M): -0.636 0.080 -0.958 -1.423 -0.326 0.243 RESID 145 (Y): 5.686 -0.306 0.369 2.203 0.331 0.870 RESID 146 (S): 1.599 -0.264 ----- 0.967 -0.423 0.556 RESID 147 (P): ----- -0.354 -0.156 -1.640 -0.725 ----- RESID 148 (T): 6.312 -0.118 -2.358 -0.206 0.663 0.308 RESID 149 (S): -1.849 0.271 2.765 -3.602 1.343 0.534 RESID 150 (I): 1.283 0.313 0.401 -2.850 3.512 -0.022 RESID 151 (L): 1.300 -0.223 0.720 -0.337 -0.456 -0.235 RESID 152 (D): -1.695 0.247 -1.161 -2.187 -1.097 -0.437 RESID 153 (I): -1.215 0.139 -0.829 -1.806 -1.448 -0.154 RESID 154 (R): -0.651 -0.038 0.387 0.354 -1.907 0.571 RESID 155 (Q): 3.760 0.287 1.358 -0.697 -2.169 -0.255 RESID 156 (G): 5.137 ----- ----- 2.415 ----- 1.755 RESID 157 (P): ----- -0.035 1.069 0.413 -1.431 ----- RESID 158 (K): -2.146 -0.107 -0.594 -1.575 -1.992 0.181 RESID 159 (E): 4.376 -0.011 ----- 1.105 0.865 -0.800 RESID 160 (P): ----- -0.079 0.727 ----- ----- ----- RESID 161 (F): 0.921 0.059 -0.157 0.541 -1.038 0.481 RESID 162 (R): -5.369 -0.158 -0.559 -0.134 0.384 0.262 RESID 163 (D): 2.017 -0.122 0.063 -0.868 -0.954 -1.684 RESID 164 (Y): 1.924 0.368 0.296 -4.036 -0.758 -0.307 RESID 165 (V): 2.026 -0.565 0.822 0.546 -0.493 -0.099 RESID 166 (D): -2.361 0.509 -1.522 0.036 -0.567 0.025 RESID 167 (R): 1.074 0.164 -2.074 1.221 0.649 0.426 RESID 168 (F): 0.678 -0.135 0.204 0.841 -1.963 1.638 RESID 169 (Y): 1.279 -0.304 -2.131 3.049 -0.462 1.079 RESID 170 (K): 0.350 -0.107 -2.542 0.207 -0.117 1.113 RESID 171 (T): 0.715 -0.063 2.291 0.307 -0.785 -0.281 RESID 172 (L): 0.695 -0.288 -1.566 -0.781 -0.523 0.332 RESID 173 (R): -3.536 0.041 0.521 -0.707 -0.626 -0.316 RESID 174 (A): 0.976 0.085 -1.791 -1.075 -1.307 -0.110 RESID 175 (E): -0.286 -0.261 1.107 0.685 -1.446 0.164 RESID 176 (Q): -0.201 -0.358 3.610 1.086 -2.368 -0.289 RESID 177 (A): -0.139 -0.383 0.557 1.649 -2.969 -0.295 RESID 178 (S): -0.169 -0.300 1.477 -1.402 0.649 -0.517 RESID 179 (Q): 0.927 -0.386 2.548 0.686 -2.208 0.652 RESID 180 (E): -1.645 -0.075 1.005 -0.040 -0.738 -0.299 RESID 181 (V): 4.045 -0.069 2.713 0.266 1.147 -0.028 RESID 182 (K): -4.404 -0.198 0.814 -0.624 -1.637 -0.029 RESID 183 (N): 2.909 -0.214 1.999 -0.781 -2.829 0.554 RESID 184 (A): -1.789 0.059 -2.394 -1.870 -0.812 -0.530 RESID 185 (A): 3.585 0.189 -2.534 -0.957 -1.241 -0.145 RESID 186 (T): 0.184 -0.105 4.099 -1.105 0.100 -0.075 RESID 187 (E): -3.115 0.088 -0.792 -1.933 -0.961 0.774 RESID 188 (T): -3.803 -0.243 -0.226 -1.377 -0.088 -0.196 RESID 189 (L): -0.053 -0.031 -1.454 -1.059 0.940 0.394 RESID 190 (L): -0.766 -0.290 -1.301 -0.450 -0.228 -0.658 RESID 191 (V): -0.876 -0.190 -0.130 0.342 -0.841 -0.182 RESID 192 (Q): -1.325 -0.478 0.460 0.745 1.391 -0.493 RESID 193 (N): -2.655 0.001 6.673 -2.964 -1.866 -0.283 RESID 194 (A): 2.953 -0.378 -0.344 -0.141 -2.211 -0.527 RESID 195 (N): 2.271 -0.010 ----- -1.246 -2.697 0.679 RESID 196 (P): ----- 0.011 0.543 -0.183 -0.356 ----- RESID 197 (D): -3.986 -0.057 1.538 -1.944 0.556 -0.954 RESID 198 (C): -1.405 0.200 0.166 1.471 -0.126 0.294 RESID 199 (K): 0.510 0.273 -1.917 -0.545 -0.413 1.441 RESID 200 (T): -3.722 -0.313 -0.699 -0.905 -0.462 -0.293 RESID 201 (I): 0.285 -0.176 -0.598 -0.452 -0.762 -0.725 RESID 202 (L): -2.816 -0.277 -0.128 -1.724 0.378 0.192 RESID 203 (K): -0.395 -0.068 -0.638 -1.018 -1.061 0.214 RESID 204 (A): -2.339 -0.061 -0.321 -0.787 -1.321 -0.403 RESID 205 (L): -1.461 -0.111 1.157 0.513 -1.464 -0.275 RESID 206 (G): -2.808 ----- ----- -0.203 ----- -0.238 RESID 207 (P): ----- 0.122 0.373 0.075 -1.520 ----- RESID 208 (G): 1.637 ----- ----- -0.673 ----- 0.040 RESID 209 (A): 0.462 0.083 0.308 -0.078 -1.772 -0.573 RESID 210 (T): -2.034 -0.039 -1.185 -1.415 0.050 0.582 RESID 211 (L): -0.779 0.241 0.413 -1.106 -0.620 0.170 RESID 212 (E): -1.206 0.005 2.546 0.573 -0.358 -0.431 RESID 213 (E): -0.757 -0.262 1.007 -0.417 -0.208 0.228 RESID 214 (M): -0.310 -0.014 -1.239 -0.341 -0.668 -0.177 RESID 215 (M): -2.880 -0.231 -4.027 -0.951 -0.368 0.275 RESID 216 (T): -0.396 -0.261 -0.010 -1.076 -0.817 0.399 RESID 217 (A): -1.337 0.056 0.879 -0.723 -0.017 -0.290 RESID 218 (C): -7.883 0.201 -1.455 -2.616 0.628 -0.784 RESID 219 (Q): 2.225 -0.132 -0.855 -0.197 -1.179 -0.612 RESID 220 (G): 1.998 ----- 2.914 -0.320 ----- 0.816 RESID 221 (V): -0.354 0.240 0.290 -1.171 -2.123 -0.029 RESID 222 (G): 1.073 ----- -0.206 -0.399 ----- 0.152 RESID 223 (G): 0.879 ----- ----- -1.765 ----- -0.320 RESID 224 (P): ----- 0.169 0.368 -0.600 -1.407 ----- RESID 225 (G): 0.878 ----- 0.326 -0.473 ----- 0.241 RESID 226 (H): -2.588 -0.237 -0.955 1.213 -0.895 0.132 RESID 227 (K): -2.967 0.101 -0.454 -0.589 -2.517 -0.136 RESID 228 (A): 2.433 -0.052 -0.593 -1.105 -1.372 0.062 RESID 229 (R): -1.236 0.179 0.334 -1.365 -2.673 -0.050 RESID 230 (V): 0.997 -0.265 -1.833 0.104 -1.318 -0.323 DATA CS_STAT_INFO N RMS: 2.896 ppm Count: 212 Average Difference: 0.503 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 246 Average Difference: 0.021 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 206 Average Difference: -0.037 +/- 1.357 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 224 Average Difference: 0.293 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.499 ppm Count: 205 Average Difference: 0.495 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 212 Average Difference: -0.002 +/- 0.545 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.566 -0.065 RESID 1 (P): C 171.754 171.754 175.227 -3.473 RESID 1 (P): CA 62.489 62.489 62.860 -0.371 RESID 1 (P): CB 32.607 32.607 31.333 1.274 RESID 2 (I): N 121.989 121.989 124.024 -2.035 RESID 2 (I): HA 4.387 4.387 4.234 0.153 RESID 2 (I): C 174.929 174.929 174.572 0.357 RESID 2 (I): CA 59.560 59.560 61.009 -1.449 RESID 2 (I): CB 38.315 38.315 42.092 -3.777 RESID 2 (I): H 8.832 8.832 7.985 0.847 RESID 3 (V): N 123.864 123.864 122.791 1.073 RESID 3 (V): HA 4.064 4.064 4.711 -0.647 RESID 3 (V): C 173.385 173.385 174.179 -0.794 RESID 3 (V): CA 61.317 61.317 59.573 1.744 RESID 3 (V): CB 32.457 32.457 35.102 -2.645 RESID 3 (V): H 8.918 8.918 9.009 -0.091 RESID 4 (Q): N 121.989 121.989 119.202 2.787 RESID 4 (Q): HA 4.505 4.505 4.518 -0.013 RESID 4 (Q): C 176.740 176.740 174.671 2.069 RESID 4 (Q): CA 55.302 55.302 54.441 0.861 RESID 4 (Q): CB 30.993 30.993 30.068 0.925 RESID 4 (Q): H 8.308 8.308 8.465 -0.157 RESID 5 (N): N 124.877 124.877 122.323 2.554 RESID 5 (N): HA 4.695 4.695 4.609 0.086 RESID 5 (N): C 174.036 174.036 177.327 -3.291 RESID 5 (N): CA 54.288 54.288 53.871 0.417 RESID 5 (N): CB 38.901 38.901 39.692 -0.791 RESID 5 (N): H 8.909 8.909 8.312 0.597 RESID 6 (L): N 119.252 119.252 124.450 -5.198 RESID 6 (L): HA 4.089 4.089 4.089 0.000 RESID 6 (L): C 178.005 178.005 177.884 0.121 RESID 6 (L): CA 56.045 56.045 56.890 -0.845 RESID 6 (L): CB 42.122 42.122 41.627 0.495 RESID 6 (L): H 8.160 8.160 8.749 -0.589 RESID 7 (Q): N 115.736 115.736 116.273 -0.537 RESID 7 (Q): HA 4.318 4.318 4.209 0.109 RESID 7 (Q): C 176.045 176.045 177.082 -1.037 RESID 7 (Q): CA 54.874 54.874 56.352 -1.478 RESID 7 (Q): CB 29.659 29.659 29.395 0.264 RESID 7 (Q): H 7.486 7.486 7.953 -0.467 RESID 8 (G): N 108.002 108.002 107.515 0.487 RESID 8 (G): C 174.160 174.160 173.539 0.621 RESID 8 (G): CA 44.916 44.916 44.623 0.293 RESID 8 (G): H 8.025 8.025 8.128 -0.103 RESID 9 (Q): N 119.955 119.955 120.182 -0.227 RESID 9 (Q): HA 4.218 4.218 4.596 -0.378 RESID 9 (Q): C 175.847 175.847 175.596 0.251 RESID 9 (Q): CA 55.269 55.269 53.980 1.289 RESID 9 (Q): CB 28.514 28.514 29.799 -1.285 RESID 9 (Q): H 8.130 8.130 7.740 0.390 RESID 10 (M): N 121.713 121.713 123.181 -1.468 RESID 10 (M): HA 4.586 4.586 4.350 0.236 RESID 10 (M): C 174.086 174.086 175.745 -1.659 RESID 10 (M): CA 54.957 54.957 56.367 -1.410 RESID 10 (M): CB 31.443 31.443 32.213 -0.770 RESID 10 (M): H 8.321 8.321 8.760 -0.439 RESID 11 (V): N 120.225 120.225 118.836 1.389 RESID 11 (V): HA 3.999 3.999 4.635 -0.636 RESID 11 (V): C 174.259 174.259 174.649 -0.390 RESID 11 (V): CA 62.489 62.489 60.131 2.358 RESID 11 (V): CB 32.158 32.158 34.050 -1.892 RESID 11 (V): H 8.824 8.824 8.548 0.276 RESID 12 (H): N 121.364 121.364 126.056 -4.692 RESID 12 (H): HA 4.584 4.584 4.517 0.067 RESID 12 (H): C 174.259 174.259 174.182 0.077 RESID 12 (H): CA 54.716 54.716 56.387 -1.671 RESID 12 (H): CB 29.235 29.235 30.979 -1.744 RESID 12 (H): H 8.695 8.695 8.784 -0.089 RESID 13 (Q): N 125.114 125.114 125.093 0.021 RESID 13 (Q): HA 4.252 4.252 4.242 0.010 RESID 13 (Q): C 173.589 173.589 174.296 -0.707 RESID 13 (Q): CA 54.288 54.288 54.204 0.084 RESID 13 (Q): CB 31.221 31.221 31.251 -0.030 RESID 13 (Q): H 7.904 7.904 7.461 0.443 RESID 14 (A): N 126.283 126.283 126.743 -0.460 RESID 14 (A): HA 4.368 4.368 4.145 0.223 RESID 14 (A): C 177.484 177.484 177.296 0.188 RESID 14 (A): CA 53.116 53.116 52.506 0.610 RESID 14 (A): CB 17.813 17.813 19.483 -1.670 RESID 14 (A): H 8.227 8.227 8.227 0.000 RESID 15 (I): N 122.416 122.416 121.256 1.160 RESID 15 (I): HA 4.136 4.136 4.078 0.058 RESID 15 (I): C 174.433 174.433 176.615 -2.182 RESID 15 (I): CA 60.146 60.146 62.098 -1.952 RESID 15 (I): CB 38.461 38.461 39.157 -0.696 RESID 15 (I): H 7.957 7.957 8.342 -0.385 RESID 16 (S): N 124.174 124.174 122.642 1.532 RESID 16 (S): HA 4.700 4.700 4.858 -0.158 RESID 16 (S): CA 55.888 55.888 55.359 0.529 RESID 16 (S): CB 63.732 63.732 64.156 -0.424 RESID 16 (S): H 8.279 8.279 8.293 -0.014 RESID 17 (P): HA 4.195 4.195 4.416 -0.221 RESID 17 (P): C 178.303 178.303 178.542 -0.239 RESID 17 (P): CA 64.841 64.841 65.307 -0.466 RESID 17 (P): CB 31.427 31.427 31.986 -0.559 RESID 18 (R): N 116.439 116.439 119.720 -3.281 RESID 18 (R): HA 4.060 4.060 4.122 -0.062 RESID 18 (R): C 179.369 179.369 178.698 0.671 RESID 18 (R): CA 58.393 58.393 60.018 -1.625 RESID 18 (R): CB 28.357 28.357 29.148 -0.791 RESID 18 (R): H 7.790 7.790 8.756 -0.966 RESID 19 (T): N 120.307 120.307 116.178 4.129 RESID 19 (T): HA 3.903 3.903 4.181 -0.278 RESID 19 (T): C 176.715 176.715 176.660 0.055 RESID 19 (T): CA 64.246 64.246 66.211 -1.965 RESID 19 (T): CB 68.944 68.944 68.427 0.517 RESID 19 (T): H 7.685 7.685 7.997 -0.312 RESID 20 (L): N 120.658 120.658 122.383 -1.725 RESID 20 (L): HA 3.986 3.986 4.352 -0.366 RESID 20 (L): C 178.476 178.476 178.916 -0.440 RESID 20 (L): CA 58.388 58.388 58.492 -0.104 RESID 20 (L): CB 40.658 40.658 42.021 -1.363 RESID 20 (L): H 8.049 8.049 7.612 0.437 RESID 21 (N): N 116.088 116.088 116.542 -0.454 RESID 21 (N): HA 4.221 4.221 4.454 -0.233 RESID 21 (N): C 175.673 175.673 177.351 -1.678 RESID 21 (N): CA 55.595 55.595 56.015 -0.420 RESID 21 (N): CB 40.230 40.230 38.594 1.636 RESID 21 (N): H 8.511 8.511 8.602 -0.091 RESID 22 (A): N 121.676 121.676 124.426 -2.750 RESID 22 (A): HA 4.134 4.134 4.159 -0.025 RESID 22 (A): C 179.741 179.741 178.952 0.789 RESID 22 (A): CA 55.459 55.459 55.266 0.193 RESID 22 (A): CB 17.944 17.944 18.291 -0.347 RESID 22 (A): H 7.699 7.699 8.202 -0.503 RESID 23 (W): N 120.427 120.427 119.440 0.987 RESID 23 (W): HA 4.656 4.656 4.453 0.203 RESID 23 (W): C 175.748 175.748 177.696 -1.948 RESID 23 (W): CA 57.803 57.803 60.695 -2.892 RESID 23 (W): CB 29.821 29.821 29.061 0.760 RESID 23 (W): H 8.047 8.047 8.322 -0.275 RESID 24 (V): N 118.864 118.864 121.741 -2.877 RESID 24 (V): HA 3.069 3.069 2.890 0.179 RESID 24 (V): C 178.055 178.055 177.840 0.215 RESID 24 (V): CA 66.708 66.708 65.403 1.305 RESID 24 (V): CB 32.615 32.615 31.455 1.160 RESID 24 (V): H 8.458 8.458 7.009 1.449 RESID 25 (K): N 115.739 115.739 119.670 -3.931 RESID 25 (K): HA 3.967 3.967 3.956 0.011 RESID 25 (K): C 178.575 178.575 179.008 -0.433 RESID 25 (K): CA 59.110 59.110 59.454 -0.344 RESID 25 (K): CB 30.272 30.272 31.873 -1.601 RESID 25 (K): H 7.628 7.628 7.939 -0.311 RESID 26 (V): N 118.900 118.900 120.564 -1.664 RESID 26 (V): HA 3.820 3.820 3.754 0.066 RESID 26 (V): C 177.236 177.236 177.652 -0.416 RESID 26 (V): CA 64.832 64.832 66.380 -1.548 RESID 26 (V): CB 30.841 30.841 32.237 -1.396 RESID 26 (V): H 7.537 7.537 7.865 -0.328 RESID 27 (V): N 119.604 119.604 119.685 -0.081 RESID 27 (V): HA 2.972 2.972 3.760 -0.788 RESID 27 (V): C 179.196 179.196 177.520 1.676 RESID 27 (V): CA 65.553 65.553 66.528 -0.975 RESID 27 (V): CB 30.254 30.254 31.980 -1.726 RESID 27 (V): H 7.298 7.298 7.772 -0.474 RESID 28 (E): N 119.829 119.829 117.256 2.573 RESID 28 (E): HA 4.024 4.024 4.125 -0.101 RESID 28 (E): C 178.030 178.030 177.766 0.264 RESID 28 (E): CA 58.974 58.974 58.318 0.656 RESID 28 (E): CB 29.235 29.235 29.534 -0.299 RESID 28 (E): H 8.147 8.147 7.875 0.272 RESID 29 (E): N 116.088 116.088 121.355 -5.267 RESID 29 (E): HA 4.135 4.135 4.153 -0.018 RESID 29 (E): C 178.427 178.427 178.100 0.327 RESID 29 (E): CA 57.645 57.645 58.599 -0.954 RESID 29 (E): CB 31.579 31.579 30.165 1.414 RESID 29 (E): H 7.864 7.864 7.854 0.010 RESID 30 (K): N 115.033 115.033 116.777 -1.744 RESID 30 (K): HA 4.168 4.168 4.348 -0.180 RESID 30 (K): C 176.566 176.566 175.885 0.681 RESID 30 (K): CA 56.048 56.048 55.469 0.578 RESID 30 (K): CB 31.871 31.871 32.741 -0.870 RESID 30 (K): H 8.473 8.473 7.942 0.531 RESID 31 (A): N 122.614 122.614 121.462 1.152 RESID 31 (A): HA 3.836 3.836 3.893 -0.057 RESID 31 (A): C 174.036 174.036 177.144 -3.108 RESID 31 (A): CA 50.773 50.773 52.601 -1.828 RESID 31 (A): CB 17.970 17.970 18.255 -0.285 RESID 31 (A): H 7.738 7.738 7.577 0.161 RESID 32 (F): N 113.865 113.865 119.221 -5.356 RESID 32 (F): HA 4.503 4.503 4.531 -0.028 RESID 32 (F): C 174.507 174.507 176.369 -1.862 RESID 32 (F): CA 57.352 57.352 58.600 -1.248 RESID 32 (F): CB 37.875 37.875 39.266 -1.391 RESID 32 (F): H 7.142 7.142 7.842 -0.700 RESID 33 (S): N 114.177 114.177 113.563 0.614 RESID 33 (S): HA 4.717 4.717 4.757 -0.040 RESID 33 (S): CA 56.181 56.181 56.553 -0.372 RESID 33 (S): CB 63.210 63.210 64.455 -1.245 RESID 33 (S): H 7.142 7.142 8.109 -0.967 RESID 34 (P): HA 4.268 4.268 4.532 -0.264 RESID 34 (P): C 176.765 176.765 176.595 0.170 RESID 34 (P): CA 65.427 65.427 64.274 1.153 RESID 34 (P): CB 31.427 31.427 31.622 -0.195 RESID 35 (E): N 116.435 116.435 117.671 -1.236 RESID 35 (E): HA 4.147 4.147 4.411 -0.264 RESID 35 (E): C 179.543 179.543 178.136 1.407 RESID 35 (E): CA 59.110 59.110 57.617 1.492 RESID 35 (E): CB 29.821 29.821 30.245 -0.424 RESID 35 (E): H 8.257 8.257 8.479 -0.222 RESID 36 (V): N 117.143 117.143 121.205 -4.062 RESID 36 (V): HA 3.856 3.856 3.834 0.022 RESID 36 (V): C 178.699 178.699 177.219 1.480 RESID 36 (V): CA 65.846 65.846 65.518 0.328 RESID 36 (V): CB 31.286 31.286 31.399 -0.113 RESID 36 (V): H 8.243 8.243 7.533 0.710 RESID 37 (I): N 118.552 118.552 120.974 -2.422 RESID 37 (I): HA 3.965 3.965 3.798 0.167 RESID 37 (I): CA 66.003 66.003 65.887 0.116 RESID 37 (I): CB 41.537 41.537 34.494 7.043 RESID 37 (I): H 7.538 7.538 7.555 -0.017 RESID 38 (P): HA 4.446 4.446 4.323 0.123 RESID 38 (P): C 180.064 180.064 179.227 0.837 RESID 38 (P): CA 64.255 64.255 65.744 -1.489 RESID 38 (P): CB 30.254 30.254 31.388 -1.134 RESID 39 (M): N 115.427 115.427 117.908 -2.481 RESID 39 (M): HA 4.286 4.286 4.137 0.149 RESID 39 (M): C 175.624 175.624 178.599 -2.975 RESID 39 (M): CA 58.979 58.979 59.633 -0.654 RESID 39 (M): CB 32.013 32.013 32.583 -0.570 RESID 39 (M): H 7.038 7.038 7.716 -0.678 RESID 40 (F): N 121.364 121.364 118.623 2.741 RESID 40 (F): HA 4.404 4.404 4.254 0.150 RESID 40 (F): C 178.675 178.675 178.326 0.349 RESID 40 (F): CA 61.910 61.910 59.326 2.584 RESID 40 (F): CB 43.151 43.151 38.325 4.826 RESID 40 (F): H 8.832 8.832 8.593 0.239 RESID 41 (S): N 113.865 113.865 115.697 -1.832 RESID 41 (S): HA 3.806 3.806 4.052 -0.246 RESID 41 (S): C 175.748 175.748 176.262 -0.514 RESID 41 (S): CA 62.038 62.038 61.607 0.431 RESID 41 (S): CB 61.317 61.317 63.299 -1.982 RESID 41 (S): H 8.314 8.314 7.895 0.419 RESID 42 (A): N 121.676 121.676 123.026 -1.350 RESID 42 (A): HA 4.036 4.036 4.136 -0.100 RESID 42 (A): C 180.386 180.386 180.140 0.246 RESID 42 (A): CA 55.459 55.459 54.419 1.040 RESID 42 (A): CB 17.520 17.520 18.928 -1.408 RESID 42 (A): H 7.705 7.705 7.849 -0.144 RESID 43 (L): N 116.439 116.439 117.634 -1.195 RESID 43 (L): HA 4.102 4.102 4.071 0.031 RESID 43 (L): C 176.393 176.393 177.900 -1.507 RESID 43 (L): CA 57.217 57.217 56.946 0.271 RESID 43 (L): CB 41.829 41.829 42.121 -0.292 RESID 43 (L): H 7.791 7.791 7.949 -0.158 RESID 44 (S): N 108.865 108.865 111.729 -2.864 RESID 44 (S): HA 3.986 3.986 4.310 -0.324 RESID 44 (S): C 174.656 174.656 173.792 0.864 RESID 44 (S): CA 58.974 58.974 56.846 2.128 RESID 44 (S): CB 63.082 63.082 63.047 0.035 RESID 44 (S): H 7.054 7.054 7.568 -0.514 RESID 45 (E): N 124.801 124.801 122.648 2.153 RESID 45 (E): HA 3.977 3.977 4.083 -0.106 RESID 45 (E): C 178.079 178.079 177.260 0.819 RESID 45 (E): CA 57.806 57.806 58.217 -0.410 RESID 45 (E): CB 28.496 28.496 29.868 -1.372 RESID 45 (E): H 7.027 7.027 7.125 -0.098 RESID 46 (G): N 114.559 114.559 113.303 1.256 RESID 46 (G): C 174.011 174.011 173.858 0.153 RESID 46 (G): CA 45.344 45.344 44.827 0.517 RESID 46 (G): H 9.209 9.209 8.785 0.424 RESID 47 (A): N 119.177 119.177 123.941 -4.764 RESID 47 (A): HA 4.387 4.387 3.908 0.479 RESID 47 (A): C 178.055 178.055 175.894 2.161 RESID 47 (A): CA 52.373 52.373 52.464 -0.091 RESID 47 (A): CB 18.556 18.556 17.918 0.638 RESID 47 (A): H 7.377 7.377 7.631 -0.254 RESID 48 (T): N 109.408 109.408 113.587 -4.179 RESID 48 (T): HA 4.336 4.336 4.427 -0.091 RESID 48 (T): CA 59.560 59.560 58.381 1.179 RESID 48 (T): CB 66.221 66.221 69.500 -3.279 RESID 48 (T): H 8.681 8.681 7.920 0.761 RESID 49 (P): C 176.690 176.690 175.813 0.877 RESID 50 (Q): N 117.614 117.614 117.253 0.361 RESID 50 (Q): HA 4.214 4.214 4.177 0.037 RESID 50 (Q): C 178.749 178.749 176.078 2.671 RESID 50 (Q): CA 58.705 58.705 57.999 0.706 RESID 50 (Q): CB 28.410 28.410 29.622 -1.212 RESID 50 (Q): H 8.129 8.129 8.193 -0.064 RESID 51 (D): N 119.604 119.604 122.355 -2.751 RESID 51 (D): HA 4.308 4.308 4.369 -0.061 RESID 51 (D): C 178.203 178.203 178.456 -0.253 RESID 51 (D): CA 57.806 57.806 57.506 0.300 RESID 51 (D): CB 42.573 42.573 40.396 2.177 RESID 51 (D): H 7.833 7.833 8.343 -0.510 RESID 52 (L): N 119.802 119.802 118.377 1.425 RESID 52 (L): HA 4.255 4.255 4.041 0.214 RESID 52 (L): C 178.898 178.898 178.537 0.361 RESID 52 (L): CA 57.220 57.220 58.078 -0.858 RESID 52 (L): CB 41.987 41.987 41.524 0.463 RESID 52 (L): H 8.414 8.414 7.405 1.009 RESID 53 (N): N 117.846 117.846 117.950 -0.104 RESID 53 (N): HA 4.650 4.650 4.702 -0.052 RESID 53 (N): C 178.030 178.030 177.434 0.596 RESID 53 (N): CA 57.001 57.001 55.957 1.044 RESID 53 (N): CB 37.143 37.143 38.460 -1.317 RESID 53 (N): H 8.406 8.406 8.156 0.250 RESID 54 (T): N 119.604 119.604 118.842 0.762 RESID 54 (T): HA 4.123 4.123 4.086 0.037 RESID 54 (T): C 178.055 178.055 176.233 1.822 RESID 54 (T): CA 66.825 66.825 67.548 -0.723 RESID 54 (T): CB 68.387 68.387 68.888 -0.501 RESID 54 (T): H 8.397 8.397 8.353 0.044 RESID 55 (M): N 121.361 121.361 119.267 2.094 RESID 55 (M): HA 4.042 4.042 3.401 0.641 RESID 55 (M): CA 60.146 60.146 59.381 0.765 RESID 55 (M): CB 32.599 32.599 31.991 0.608 RESID 55 (M): H 8.320 8.320 7.800 0.520 RESID 56 (L): N 120.658 120.658 116.409 4.249 RESID 56 (L): HA 4.403 4.403 4.207 0.196 RESID 56 (L): C 178.948 178.948 179.596 -0.648 RESID 56 (L): CA 58.231 58.231 56.966 1.265 RESID 56 (L): CB 41.244 41.244 41.440 -0.196 RESID 56 (L): H 8.422 8.422 7.304 1.118 RESID 57 (N): N 115.427 115.427 119.225 -3.798 RESID 57 (N): HA 4.567 4.567 4.542 0.025 RESID 57 (N): C 176.814 176.814 176.922 -0.108 RESID 57 (N): CA 55.009 55.009 56.477 -1.468 RESID 57 (N): CB 38.022 38.022 39.028 -1.006 RESID 57 (N): H 8.496 8.496 8.201 0.295 RESID 58 (T): N 111.517 111.517 115.262 -3.745 RESID 58 (T): HA 4.149 4.149 4.464 -0.315 RESID 58 (T): C 174.358 174.358 174.252 0.106 RESID 58 (T): CA 64.381 64.381 62.578 1.803 RESID 58 (T): CB 68.775 68.775 68.307 0.468 RESID 58 (T): H 7.516 7.516 8.207 -0.691 RESID 59 (V): N 119.955 119.955 120.384 -0.429 RESID 59 (V): HA 3.893 3.893 4.327 -0.434 RESID 59 (V): C 175.822 175.822 176.578 -0.756 RESID 59 (V): CA 62.624 62.624 63.538 -0.913 RESID 59 (V): CB 30.993 30.993 32.286 -1.293 RESID 59 (V): H 7.291 7.291 7.638 -0.347 RESID 60 (G): N 114.330 114.330 108.229 6.101 RESID 60 (G): CA 44.910 44.910 45.084 -0.174 RESID 60 (G): H 8.318 8.318 7.886 0.432 RESID 61 (G): N 108.705 108.705 110.555 -1.850 RESID 61 (G): C 174.706 174.706 174.022 0.684 RESID 61 (G): CA 45.496 45.496 44.832 0.664 RESID 61 (G): H 8.290 8.290 8.000 0.290 RESID 62 (H): N 118.549 118.549 118.757 -0.208 RESID 62 (H): HA 4.636 4.636 4.950 -0.314 RESID 62 (H): C 175.078 175.078 175.523 -0.445 RESID 62 (H): CA 55.302 55.302 51.641 3.661 RESID 62 (H): CB 28.064 28.064 27.147 0.917 RESID 62 (H): H 8.147 8.147 7.688 0.459 RESID 63 (Q): N 119.604 119.604 124.065 -4.461 RESID 63 (Q): HA 4.184 4.184 3.946 0.238 RESID 63 (Q): C 178.352 178.352 177.059 1.293 RESID 63 (Q): CA 59.642 59.642 59.380 0.262 RESID 63 (Q): CB 28.098 28.098 27.448 0.650 RESID 63 (Q): H 8.405 8.405 8.216 0.189 RESID 64 (A): N 121.364 121.364 122.071 -0.707 RESID 64 (A): HA 4.097 4.097 4.086 0.011 RESID 64 (A): C 180.486 180.486 179.286 1.200 RESID 64 (A): CA 54.716 54.716 54.393 0.323 RESID 64 (A): CB 17.813 17.813 17.772 0.041 RESID 64 (A): H 8.690 8.690 8.318 0.372 RESID 65 (A): N 121.676 121.676 121.279 0.397 RESID 65 (A): HA 3.938 3.938 3.852 0.086 RESID 65 (A): C 179.196 179.196 179.540 -0.344 RESID 65 (A): CA 54.288 54.288 54.506 -0.218 RESID 65 (A): CB 18.399 18.399 17.866 0.533 RESID 65 (A): H 7.954 7.954 7.697 0.257 RESID 66 (M): N 116.791 116.791 117.773 -0.982 RESID 66 (M): HA 4.277 4.277 3.989 0.288 RESID 66 (M): C 178.278 178.278 178.808 -0.530 RESID 66 (M): CA 55.894 55.894 59.331 -3.437 RESID 66 (M): CB 30.284 30.284 32.104 -1.820 RESID 66 (M): H 8.238 8.238 8.494 -0.256 RESID 67 (Q): N 119.955 119.955 118.592 1.363 RESID 67 (Q): HA 4.053 4.053 4.032 0.021 RESID 67 (Q): C 179.369 179.369 178.737 0.632 RESID 67 (Q): CA 58.705 58.705 58.875 -0.170 RESID 67 (Q): CB 27.473 27.473 28.627 -1.154 RESID 67 (Q): H 8.395 8.395 8.203 0.192 RESID 68 (M): N 119.955 119.955 118.291 1.664 RESID 68 (M): HA 4.198 4.198 4.179 0.019 RESID 68 (M): CA 58.393 58.393 58.168 0.225 RESID 68 (M): CB 31.443 31.443 32.252 -0.809 RESID 68 (M): H 7.684 7.684 7.902 -0.218 RESID 69 (L): N 122.926 122.926 121.531 1.395 RESID 69 (L): HA 3.820 3.820 4.007 -0.187 RESID 69 (L): C 178.303 178.303 177.624 0.679 RESID 69 (L): CA 58.817 58.817 58.305 0.512 RESID 69 (L): CB 41.244 41.244 41.273 -0.029 RESID 69 (L): H 8.385 8.385 8.396 -0.011 RESID 70 (K): N 118.900 118.900 119.287 -0.387 RESID 70 (K): HA 3.968 3.968 3.799 0.169 RESID 70 (K): C 178.303 178.303 178.769 -0.466 RESID 70 (K): CA 59.402 59.402 59.907 -0.505 RESID 70 (K): CB 31.871 31.871 31.962 -0.091 RESID 70 (K): H 8.408 8.408 8.134 0.274 RESID 71 (E): N 118.549 118.549 119.067 -0.518 RESID 71 (E): HA 4.075 4.075 4.049 0.026 RESID 71 (E): C 179.344 179.344 178.994 0.350 RESID 71 (E): CA 59.110 59.110 59.391 -0.281 RESID 71 (E): CB 28.357 28.357 29.572 -1.215 RESID 71 (E): H 8.146 8.146 8.047 0.099 RESID 72 (T): N 117.494 117.494 115.981 1.513 RESID 72 (T): HA 4.019 4.019 4.141 -0.122 RESID 72 (T): C 176.789 176.789 176.658 0.131 RESID 72 (T): CA 66.589 66.589 66.701 -0.112 RESID 72 (T): CB 69.068 69.068 68.582 0.486 RESID 72 (T): H 7.792 7.792 7.946 -0.154 RESID 73 (I): N 121.364 121.364 121.207 0.157 RESID 73 (I): HA 3.542 3.542 3.332 0.210 RESID 73 (I): C 176.938 176.938 177.429 -0.491 RESID 73 (I): CA 61.390 61.390 64.892 -3.502 RESID 73 (I): CB 37.143 37.143 37.058 0.085 RESID 73 (I): H 8.314 8.314 8.475 -0.161 RESID 74 (N): N 115.739 115.739 118.838 -3.099 RESID 74 (N): HA 4.052 4.052 4.411 -0.359 RESID 74 (N): C 178.253 178.253 177.451 0.802 RESID 74 (N): CA 56.631 56.631 56.437 0.194 RESID 74 (N): CB 37.802 37.802 38.347 -0.546 RESID 74 (N): H 8.521 8.521 8.242 0.279 RESID 75 (E): N 121.972 121.972 119.651 2.321 RESID 75 (E): HA 4.088 4.088 4.040 0.048 RESID 75 (E): C 178.724 178.724 178.845 -0.121 RESID 75 (E): CA 59.110 59.110 59.488 -0.378 RESID 75 (E): CB 28.586 28.586 28.928 -0.342 RESID 75 (E): H 7.860 7.860 8.197 -0.337 RESID 76 (E): N 121.051 121.051 119.719 1.332 RESID 76 (E): HA 4.504 4.504 3.858 0.646 RESID 76 (E): C 178.600 178.600 178.652 -0.052 RESID 76 (E): CA 57.806 57.806 58.965 -1.159 RESID 76 (E): CB 30.272 30.272 28.682 1.590 RESID 76 (E): H 8.291 8.291 7.729 0.562 RESID 77 (A): N 122.614 122.614 121.500 1.114 RESID 77 (A): HA 3.822 3.822 4.431 -0.609 RESID 77 (A): C 178.724 178.724 179.496 -0.772 RESID 77 (A): CA 53.702 53.702 55.014 -1.312 RESID 77 (A): CB 16.799 16.799 18.533 -1.734 RESID 77 (A): H 8.253 8.253 7.776 0.477 RESID 78 (A): N 118.900 118.900 122.027 -3.127 RESID 78 (A): HA 4.275 4.275 3.993 0.282 RESID 78 (A): C 180.585 180.585 179.692 0.893 RESID 78 (A): CA 53.838 53.838 55.428 -1.590 RESID 78 (A): CB 18.556 18.556 18.618 -0.062 RESID 78 (A): H 7.579 7.579 8.148 -0.569 RESID 79 (E): N 122.416 122.416 118.570 3.846 RESID 79 (E): HA 4.119 4.119 4.080 0.039 RESID 79 (E): C 176.268 176.268 178.434 -2.166 RESID 79 (E): CA 58.524 58.524 58.939 -0.415 RESID 79 (E): CB 28.650 28.650 28.936 -0.286 RESID 79 (E): H 7.879 7.879 8.166 -0.287 RESID 80 (W): N 122.416 122.416 122.467 -0.051 RESID 80 (W): HA 4.184 4.184 4.400 -0.216 RESID 80 (W): C 179.517 179.517 177.684 1.833 RESID 80 (W): CA 61.160 61.160 60.387 0.773 RESID 80 (W): H 8.279 8.279 8.152 0.127 RESID 81 (D): N 119.489 119.489 119.853 -0.364 RESID 81 (D): HA 4.385 4.385 4.446 -0.061 RESID 81 (D): C 178.774 178.774 178.224 0.550 RESID 81 (D): CA 57.059 57.059 57.619 -0.560 RESID 81 (D): CB 40.230 40.230 40.914 -0.684 RESID 81 (D): H 8.140 8.140 8.310 -0.170 RESID 82 (R): N 119.252 119.252 120.290 -1.038 RESID 82 (R): HA 3.986 3.986 4.088 -0.102 RESID 82 (R): C 178.005 178.005 177.833 0.172 RESID 82 (R): CA 58.817 58.817 58.731 0.086 RESID 82 (R): CB 30.407 30.407 30.110 0.297 RESID 82 (R): H 7.836 7.836 7.513 0.323 RESID 83 (L): N 118.239 118.239 117.363 0.876 RESID 83 (L): HA 3.903 3.903 4.038 -0.135 RESID 83 (L): C 175.723 175.723 177.711 -1.988 RESID 83 (L): CA 55.461 55.461 56.413 -0.953 RESID 83 (L): CB 42.122 42.122 42.620 -0.498 RESID 83 (L): H 7.548 7.548 7.762 -0.214 RESID 84 (H): N 117.143 117.143 115.845 1.298 RESID 84 (H): HA 4.717 4.717 4.715 0.002 RESID 84 (H): CA 52.666 52.666 52.731 -0.065 RESID 84 (H): CB 26.737 26.737 29.155 -2.418 RESID 84 (H): H 7.790 7.790 7.538 0.252 RESID 85 (P): HA 4.484 4.484 4.372 0.112 RESID 85 (P): C 177.385 177.385 175.698 1.687 RESID 85 (P): CA 63.082 63.082 64.196 -1.114 RESID 85 (P): CB 31.427 31.427 31.962 -0.535 RESID 86 (V): N 120.114 120.114 114.776 5.338 RESID 86 (V): HA 3.979 3.979 3.991 -0.012 RESID 86 (V): C 176.194 176.194 174.261 1.933 RESID 86 (V): CA 61.745 61.745 59.545 2.200 RESID 86 (V): CB 32.164 32.164 33.458 -1.294 RESID 86 (V): H 8.153 8.153 7.273 0.880 RESID 87 (H): N 124.489 124.489 119.326 5.163 RESID 87 (H): HA 4.584 4.584 4.727 -0.143 RESID 87 (H): C 174.110 174.110 174.251 -0.141 RESID 87 (H): CA 55.009 55.009 54.180 0.829 RESID 87 (H): CB 28.357 28.357 31.457 -3.100 RESID 87 (H): H 8.904 8.904 7.913 0.991 RESID 88 (A): N 126.988 126.988 123.409 3.579 RESID 88 (A): HA 4.302 4.302 4.178 0.124 RESID 88 (A): C 177.360 177.360 177.249 0.111 RESID 88 (A): CA 51.202 51.202 53.508 -2.306 RESID 88 (A): CB 18.399 18.399 17.522 0.877 RESID 88 (A): H 8.474 8.474 8.761 -0.287 RESID 89 (G): N 108.584 108.584 111.302 -2.718 RESID 89 (G): CA 44.323 44.323 44.473 -0.150 RESID 89 (G): H 8.023 8.023 7.998 0.025 RESID 90 (P): HA 4.491 4.491 4.452 0.039 RESID 90 (P): C 176.616 176.616 176.917 -0.301 RESID 90 (P): CA 62.917 62.917 62.364 0.554 RESID 90 (P): CB 32.164 32.164 32.563 -0.399 RESID 91 (I): N 121.361 121.361 124.230 -2.869 RESID 91 (I): HA 4.163 4.163 4.104 0.059 RESID 91 (I): C 175.624 175.624 176.290 -0.666 RESID 91 (I): CA 59.402 59.402 62.041 -2.639 RESID 91 (I): CB 38.608 38.608 37.712 0.896 RESID 91 (I): H 8.171 8.171 8.657 -0.486 RESID 92 (A): N 130.113 130.113 132.325 -2.212 RESID 92 (A): HA 4.451 4.451 4.895 -0.444 RESID 92 (A): CA 50.773 50.773 49.629 1.144 RESID 92 (A): CB 16.349 16.349 20.068 -3.719 RESID 92 (A): H 8.306 8.306 8.528 -0.222 RESID 93 (P): HA 4.366 4.366 4.360 0.006 RESID 93 (P): C 178.055 178.055 177.514 0.541 RESID 93 (P): CA 63.503 63.503 63.886 -0.383 RESID 93 (P): CB 30.407 30.407 30.794 -0.387 RESID 94 (G): N 111.052 111.052 113.751 -2.699 RESID 94 (G): C 174.036 174.036 173.998 0.038 RESID 94 (G): CA 45.051 45.051 44.698 0.353 RESID 94 (G): H 8.653 8.653 8.787 -0.134 RESID 95 (Q): N 119.177 119.177 119.501 -0.324 RESID 95 (Q): HA 4.484 4.484 4.613 -0.129 RESID 95 (Q): C 175.003 175.003 176.020 -1.017 RESID 95 (Q): CA 54.289 54.289 54.960 -0.671 RESID 95 (Q): CB 27.929 27.929 30.421 -2.492 RESID 95 (Q): H 7.775 7.775 7.886 -0.111 RESID 96 (M): N 120.427 120.427 119.494 0.933 RESID 96 (M): HA 4.368 4.368 4.409 -0.041 RESID 96 (M): C 175.946 175.946 175.794 0.152 RESID 96 (M): CA 54.289 54.289 54.923 -0.634 RESID 96 (M): CB 34.372 34.372 32.842 1.530 RESID 96 (M): H 8.408 8.408 8.530 -0.122 RESID 97 (R): N 122.926 122.926 118.298 4.628 RESID 97 (R): HA 4.456 4.456 4.364 0.092 RESID 97 (R): C 174.706 174.706 174.231 0.475 RESID 97 (R): CA 54.645 54.645 55.102 -0.457 RESID 97 (R): CB 30.272 30.272 31.462 -1.190 RESID 97 (R): H 8.694 8.694 8.207 0.486 RESID 98 (E): N 123.119 123.119 121.452 1.667 RESID 98 (E): HA 4.336 4.336 4.633 -0.297 RESID 98 (E): CA 53.838 53.838 53.119 0.719 RESID 98 (E): CB 29.082 29.082 30.564 -1.482 RESID 98 (E): H 8.695 8.695 8.680 0.015 RESID 99 (P): HA 4.190 4.190 4.432 -0.242 RESID 99 (P): C 177.186 177.186 176.146 1.040 RESID 99 (P): CA 62.489 62.489 62.583 -0.094 RESID 99 (P): CB 33.772 33.772 32.917 0.855 RESID 100 (R): N 121.713 121.713 121.796 -0.083 RESID 100 (R): HA 4.725 4.725 4.566 0.159 RESID 100 (R): CA 52.959 52.959 55.414 -2.455 RESID 100 (R): CB 28.514 28.514 31.571 -3.057 RESID 100 (R): H 9.784 9.784 8.370 1.414 RESID 101 (G): N 117.130 117.130 108.576 8.554 RESID 101 (G): C 175.896 175.896 176.520 -0.624 RESID 101 (G): CA 48.427 48.427 47.466 0.961 RESID 101 (G): H 7.330 7.330 9.100 -1.770 RESID 102 (S): N 114.490 114.490 114.418 0.072 RESID 102 (S): HA 4.117 4.117 4.417 -0.300 RESID 102 (S): C 176.715 176.715 175.039 1.676 RESID 102 (S): CA 60.867 60.867 60.954 -0.087 RESID 102 (S): CB 62.489 62.489 63.173 -0.684 RESID 102 (S): H 9.209 9.209 8.295 0.914 RESID 103 (D): N 122.768 122.768 121.466 1.302 RESID 103 (D): HA 4.351 4.351 4.568 -0.217 RESID 103 (D): C 179.667 179.667 178.969 0.698 RESID 103 (D): CA 56.634 56.634 56.904 -0.270 RESID 103 (D): CB 35.530 35.530 40.763 -5.233 RESID 103 (D): H 7.060 7.060 7.372 -0.312 RESID 104 (I): N 124.176 124.176 120.095 4.081 RESID 104 (I): HA 2.989 2.989 3.619 -0.630 RESID 104 (I): C 172.498 172.498 175.985 -3.487 RESID 104 (I): CA 63.439 63.439 64.675 -1.236 RESID 104 (I): CB 39.544 39.544 37.779 1.764 RESID 104 (I): H 7.218 7.218 8.009 -0.791 RESID 105 (A): N 111.869 111.869 118.817 -6.948 RESID 105 (A): HA 2.258 2.258 3.471 -1.213 RESID 105 (A): C 177.112 177.112 177.571 -0.459 RESID 105 (A): CA 49.599 49.599 52.171 -2.572 RESID 105 (A): CB 17.227 17.227 18.739 -1.512 RESID 105 (A): H 6.879 6.879 7.810 -0.931 RESID 106 (G): N 101.366 101.366 105.668 -4.302 RESID 106 (G): C 173.614 173.614 175.325 -1.711 RESID 106 (G): H 6.865 6.865 7.922 -1.057 RESID 107 (T): N 112.924 112.924 113.487 -0.563 RESID 107 (T): HA 4.634 4.634 4.106 0.528 RESID 107 (T): C 176.913 176.913 175.597 1.316 RESID 107 (T): CA 63.210 63.210 64.890 -1.680 RESID 107 (T): CB 69.360 69.360 68.615 0.745 RESID 107 (T): H 8.137 8.137 8.268 -0.131 RESID 108 (T): N 105.428 105.428 113.087 -7.659 RESID 108 (T): HA 4.549 4.549 4.432 0.117 RESID 108 (T): C 173.068 173.068 174.001 -0.933 RESID 108 (T): CA 60.574 60.574 62.023 -1.449 RESID 108 (T): CB 68.775 68.775 70.207 -1.433 RESID 108 (T): H 7.045 7.045 8.143 -1.098 RESID 109 (S): N 111.365 111.365 118.464 -7.099 RESID 109 (S): HA 5.165 5.165 4.525 0.640 RESID 109 (S): C 173.962 173.962 173.273 0.689 RESID 109 (S): CA 53.252 53.252 58.366 -5.114 RESID 109 (S): CB 66.139 66.139 64.540 1.599 RESID 109 (S): H 7.040 7.040 8.009 -0.969 RESID 110 (T): N 112.221 112.221 113.563 -1.342 RESID 110 (T): HA 4.592 4.592 4.556 0.036 RESID 110 (T): C 175.698 175.698 175.228 0.470 RESID 110 (T): CA 59.110 59.110 60.323 -1.213 RESID 110 (T): CB 70.104 70.104 71.212 -1.108 RESID 110 (T): H 8.663 8.663 7.945 0.718 RESID 111 (L): N 121.676 121.676 122.967 -1.291 RESID 111 (L): HA 4.009 4.009 3.893 0.116 RESID 111 (L): C 177.881 177.881 178.267 -0.386 RESID 111 (L): CA 57.938 57.938 58.038 -0.100 RESID 111 (L): CB 40.591 40.591 41.589 -0.998 RESID 111 (L): H 8.697 8.697 8.825 -0.128 RESID 112 (Q): N 114.490 114.490 116.362 -1.872 RESID 112 (Q): HA 3.853 3.853 3.965 -0.112 RESID 112 (Q): C 179.394 179.394 178.339 1.055 RESID 112 (Q): CA 59.565 59.565 58.988 0.577 RESID 112 (Q): CB 27.910 27.910 27.608 0.302 RESID 112 (Q): H 8.089 8.089 8.696 -0.607 RESID 113 (E): N 119.877 119.877 121.128 -1.251 RESID 113 (E): HA 3.323 3.323 3.935 -0.612 RESID 113 (E): C 177.059 177.059 178.720 -1.661 RESID 113 (E): H 7.680 7.680 7.566 0.114 RESID 114 (Q): N 116.439 116.439 119.287 -2.848 RESID 114 (Q): HA 4.207 4.207 3.999 0.208 RESID 114 (Q): C 178.749 178.749 178.178 0.571 RESID 114 (Q): CA 58.974 58.974 59.208 -0.234 RESID 114 (Q): CB 29.528 29.528 28.569 0.959 RESID 114 (Q): H 7.804 7.804 8.215 -0.411 RESID 115 (I): N 117.302 117.302 118.603 -1.301 RESID 115 (I): HA 3.919 3.919 3.807 0.112 RESID 115 (I): C 179.468 179.468 178.180 1.288 RESID 115 (I): CA 62.489 62.489 64.652 -2.163 RESID 115 (I): CB 37.729 37.729 37.102 0.627 RESID 115 (I): H 8.498 8.498 8.297 0.201 RESID 116 (G): N 119.604 119.604 107.795 11.809 RESID 116 (G): C 175.946 175.946 175.430 0.516 RESID 116 (G): CA 48.430 48.430 46.850 1.579 RESID 116 (G): H 8.169 8.169 8.191 -0.022 RESID 117 (W): N 121.361 121.361 122.910 -1.549 RESID 117 (W): HA 4.435 4.435 4.517 -0.082 RESID 117 (W): C 178.848 178.848 178.557 0.291 RESID 117 (W): CA 62.496 62.496 59.238 3.258 RESID 117 (W): CB 27.323 27.323 29.808 -2.485 RESID 117 (W): H 8.273 8.273 7.868 0.405 RESID 118 (M): N 116.439 116.439 120.158 -3.719 RESID 118 (M): HA 4.051 4.051 3.984 0.067 RESID 118 (M): C 177.286 177.286 177.991 -0.705 RESID 118 (M): CA 59.565 59.565 59.221 0.344 RESID 118 (M): CB 29.668 29.668 32.380 -2.712 RESID 118 (M): H 8.514 8.514 8.288 0.226 RESID 119 (T): N 103.866 103.866 111.492 -7.626 RESID 119 (T): HA 4.616 4.616 4.180 0.436 RESID 119 (T): C 173.565 173.565 174.292 -0.727 RESID 119 (T): CA 60.574 60.574 63.419 -2.845 RESID 119 (T): CB 69.946 69.946 68.932 1.014 RESID 119 (T): H 7.817 7.817 7.832 -0.015 RESID 120 (H): N 123.205 123.205 119.861 3.344 RESID 120 (H): HA 4.285 4.285 4.711 -0.426 RESID 120 (H): C 171.878 171.878 174.509 -2.631 RESID 120 (H): CA 56.634 56.634 53.899 2.735 RESID 120 (H): H 7.052 7.052 7.536 -0.484 RESID 121 (N): N 119.955 119.955 124.801 -4.846 RESID 121 (N): HA 5.079 5.079 4.712 0.367 RESID 121 (N): CA 48.859 48.859 52.337 -3.478 RESID 121 (N): CB 39.193 39.193 38.104 1.089 RESID 121 (N): H 7.538 7.538 8.482 -0.944 RESID 122 (P): CB 33.096 33.096 31.170 1.926 RESID 123 (P): HA 4.539 4.539 4.326 0.213 RESID 123 (P): C 176.070 176.070 175.624 0.446 RESID 123 (P): CA 63.668 63.668 63.155 0.513 RESID 123 (P): CB 31.427 31.427 30.950 0.477 RESID 124 (I): N 122.416 122.416 124.816 -2.400 RESID 124 (I): HA 4.185 4.185 4.234 -0.049 RESID 124 (I): CA 59.110 59.110 57.724 1.387 RESID 124 (I): CB 39.193 39.193 37.648 1.545 RESID 124 (I): H 8.276 8.276 7.382 0.894 RESID 125 (P): HA 4.335 4.335 4.458 -0.123 RESID 125 (P): C 176.614 176.614 177.291 -0.677 RESID 125 (P): CA 61.910 61.910 62.410 -0.500 RESID 125 (P): CB 34.358 34.358 32.078 2.280 RESID 126 (V): N 115.115 115.115 120.277 -5.162 RESID 126 (V): HA 3.492 3.492 4.024 -0.532 RESID 126 (V): C 176.393 176.393 177.430 -1.037 RESID 126 (V): CA 64.246 64.246 64.152 0.094 RESID 126 (V): CB 29.668 29.668 31.917 -2.249 RESID 126 (V): H 8.987 8.987 8.119 0.868 RESID 127 (G): N 106.990 106.990 108.067 -1.077 RESID 127 (G): CA 46.516 46.516 46.611 -0.095 RESID 127 (G): H 7.916 7.916 8.687 -0.771 RESID 128 (E): N 121.676 121.676 120.512 1.164 RESID 128 (E): HA 4.002 4.002 3.964 0.038 RESID 128 (E): C 179.444 179.444 178.257 1.187 RESID 128 (E): CA 58.817 58.817 59.392 -0.575 RESID 128 (E): CB 29.082 29.082 29.262 -0.180 RESID 128 (E): H 7.403 7.403 8.480 -1.077 RESID 129 (I): N 121.010 121.010 118.964 2.046 RESID 129 (I): HA 3.188 3.188 3.188 0.000 RESID 129 (I): C 175.971 175.971 177.472 -1.501 RESID 129 (I): CA 65.846 65.846 64.150 1.696 RESID 129 (I): CB 39.058 39.058 37.235 1.823 RESID 129 (I): H 8.152 8.152 7.139 1.013 RESID 130 (Y): N 116.364 116.364 120.557 -4.193 RESID 130 (Y): HA 3.623 3.623 4.103 -0.480 RESID 130 (Y): C 178.526 178.526 177.629 0.897 RESID 130 (Y): H 7.470 7.470 7.449 0.021 RESID 131 (K): N 116.791 116.791 118.614 -1.823 RESID 131 (K): HA 3.678 3.678 3.951 -0.273 RESID 131 (K): C 177.608 177.608 178.764 -1.156 RESID 131 (K): CA 60.731 60.731 59.694 1.037 RESID 131 (K): CB 31.871 31.871 31.597 0.274 RESID 131 (K): H 7.896 7.896 8.640 -0.745 RESID 132 (R): N 117.302 117.302 120.691 -3.389 RESID 132 (R): HA 4.102 4.102 4.024 0.078 RESID 132 (R): CA 58.388 58.388 59.343 -0.955 RESID 132 (R): CB 28.943 28.943 30.045 -1.102 RESID 132 (R): H 7.443 7.443 7.569 -0.126 RESID 133 (W): N 121.361 121.361 118.992 2.369 RESID 133 (W): HA 4.670 4.670 4.532 0.138 RESID 133 (W): C 178.129 178.129 179.214 -1.085 RESID 133 (W): CA 59.110 59.110 58.448 0.662 RESID 133 (W): CB 27.929 27.929 28.659 -0.730 RESID 133 (W): H 8.062 8.062 8.231 -0.169 RESID 134 (I): N 119.252 119.252 119.604 -0.352 RESID 134 (I): HA 3.542 3.542 3.521 0.021 RESID 134 (I): C 178.129 178.129 178.061 0.068 RESID 134 (I): CA 65.553 65.553 65.903 -0.350 RESID 134 (I): CB 37.875 37.875 37.714 0.161 RESID 134 (I): H 8.416 8.416 8.658 -0.242 RESID 135 (I): N 121.051 121.051 119.670 1.381 RESID 135 (I): HA 3.471 3.471 3.780 -0.309 RESID 135 (I): C 178.625 178.625 178.333 0.292 RESID 135 (I): CA 65.418 65.418 63.632 1.786 RESID 135 (I): CB 38.472 38.472 36.822 1.649 RESID 135 (I): H 8.681 8.681 7.933 0.748 RESID 136 (L): N 121.715 121.715 121.458 0.257 RESID 136 (L): HA 4.254 4.254 3.958 0.296 RESID 136 (L): C 180.560 180.560 179.060 1.500 RESID 136 (L): CA 58.817 58.817 59.094 -0.277 RESID 136 (L): CB 41.244 41.244 41.726 -0.482 RESID 136 (L): H 8.291 8.291 8.332 -0.041 RESID 137 (G): N 107.650 107.650 106.243 1.407 RESID 137 (G): C 175.351 175.351 175.708 -0.357 RESID 137 (G): CA 44.916 44.916 47.121 -2.205 RESID 137 (G): H 8.020 8.020 8.292 -0.272 RESID 138 (L): N 121.051 121.051 122.866 -1.815 RESID 138 (L): HA 3.936 3.936 3.873 0.063 RESID 138 (L): C 178.699 178.699 178.341 0.358 RESID 138 (L): CA 58.974 58.974 57.883 1.091 RESID 138 (L): CB 41.355 41.355 41.823 -0.468 RESID 138 (L): H 9.388 9.388 8.188 1.200 RESID 139 (N): N 115.739 115.739 117.014 -1.275 RESID 139 (N): HA 4.372 4.372 4.327 0.045 RESID 139 (N): C 177.583 177.583 177.740 -0.157 RESID 139 (N): CA 57.645 57.645 56.176 1.469 RESID 139 (N): CB 38.388 38.388 38.170 0.218 RESID 139 (N): H 8.476 8.476 8.252 0.224 RESID 140 (K): N 119.252 119.252 120.774 -1.522 RESID 140 (K): HA 4.096 4.096 4.036 0.060 RESID 140 (K): C 177.558 177.558 178.981 -1.423 RESID 140 (K): CA 59.565 59.565 59.466 0.099 RESID 140 (K): CB 32.599 32.599 32.570 0.029 RESID 140 (K): H 7.523 7.523 7.471 0.052 RESID 141 (I): N 120.307 120.307 120.123 0.184 RESID 141 (I): HA 3.753 3.753 3.583 0.170 RESID 141 (I): C 178.055 178.055 177.809 0.246 RESID 141 (I): CA 65.854 65.854 65.215 0.639 RESID 141 (I): CB 37.887 37.887 37.973 -0.086 RESID 141 (I): H 7.690 7.690 8.358 -0.668 RESID 142 (V): N 118.900 118.900 118.535 0.365 RESID 142 (V): HA 3.964 3.964 2.838 1.126 RESID 142 (V): C 178.179 178.179 177.738 0.441 RESID 142 (V): CA 64.862 64.862 65.706 -0.844 RESID 142 (V): CB 31.579 31.579 31.696 -0.117 RESID 142 (V): H 8.565 8.565 7.945 0.620 RESID 143 (R): N 117.846 117.846 119.541 -1.695 RESID 143 (R): HA 4.133 4.133 3.944 0.189 RESID 143 (R): C 178.699 178.699 178.828 -0.129 RESID 143 (R): CA 58.393 58.393 58.499 -0.106 RESID 143 (R): H 7.442 7.442 7.700 -0.258 RESID 144 (M): N 117.846 117.846 118.163 -0.317 RESID 144 (M): HA 4.177 4.177 4.080 0.097 RESID 144 (M): C 176.715 176.715 177.013 -0.298 RESID 144 (M): CA 57.059 57.059 58.808 -1.749 RESID 144 (M): CB 32.599 32.599 32.870 -0.271 RESID 144 (M): H 7.772 7.772 7.433 0.339 RESID 145 (Y): N 116.989 116.989 112.485 4.504 RESID 145 (Y): HA 4.567 4.567 4.807 -0.240 RESID 145 (Y): C 175.673 175.673 174.691 0.982 RESID 145 (Y): CA 57.806 57.806 55.464 2.342 RESID 145 (Y): CB 38.461 38.461 37.100 1.361 RESID 145 (Y): H 7.903 7.903 7.074 0.829 RESID 146 (S): N 117.315 117.315 116.683 0.632 RESID 146 (S): HA 4.753 4.753 5.017 -0.264 RESID 146 (S): CA 55.888 55.888 54.782 1.106 RESID 146 (S): CB 63.503 63.503 64.650 -1.147 RESID 146 (S): H 7.782 7.782 7.686 0.096 RESID 147 (P): HA 4.112 4.112 4.475 -0.363 RESID 147 (P): C 177.360 177.360 177.764 -0.404 RESID 147 (P): CA 62.489 62.489 64.261 -1.772 RESID 147 (P): CB 31.142 31.142 31.889 -0.747 RESID 148 (T): N 114.330 114.330 112.724 1.606 RESID 148 (T): HA 4.215 4.215 4.048 0.167 RESID 148 (T): C 174.234 174.234 176.501 -2.267 RESID 148 (T): CA 61.910 61.910 65.599 -3.689 RESID 148 (T): CB 68.944 68.944 67.872 1.072 RESID 148 (T): H 8.090 8.090 8.426 -0.336 RESID 149 (S): N 116.989 116.989 119.076 -2.087 RESID 149 (S): HA 4.455 4.455 4.105 0.350 RESID 149 (S): C 178.575 178.575 176.724 1.851 RESID 149 (S): CA 57.499 57.499 61.319 -3.820 RESID 149 (S): CB 64.089 64.089 62.615 1.474 RESID 149 (S): H 8.250 8.250 7.594 0.656 RESID 150 (I): N 122.301 122.301 121.653 0.648 RESID 150 (I): HA 4.074 4.074 3.808 0.266 RESID 150 (I): C 178.451 178.451 177.844 0.607 RESID 150 (I): CA 60.867 60.867 63.536 -2.669 RESID 150 (I): CB 40.220 40.220 36.806 3.413 RESID 150 (I): H 7.877 7.877 7.881 -0.004 RESID 151 (L): N 118.864 118.864 118.756 0.108 RESID 151 (L): HA 3.853 3.853 4.145 -0.292 RESID 151 (L): C 177.608 177.608 177.720 -0.112 RESID 151 (L): CA 57.217 57.217 57.674 -0.457 RESID 151 (L): CB 40.788 40.788 41.345 -0.557 RESID 151 (L): H 7.544 7.544 7.921 -0.377 RESID 152 (D): N 115.736 115.736 119.382 -3.646 RESID 152 (D): HA 4.624 4.624 4.484 0.140 RESID 152 (D): C 175.772 175.772 176.531 -0.759 RESID 152 (D): CA 53.252 53.252 56.373 -3.121 RESID 152 (D): CB 40.410 40.410 41.669 -1.259 RESID 152 (D): H 7.610 7.610 7.921 -0.311 RESID 153 (I): N 121.699 121.699 121.007 0.692 RESID 153 (I): HA 4.151 4.151 3.896 0.255 RESID 153 (I): C 173.713 173.713 174.219 -0.506 RESID 153 (I): CA 59.402 59.402 60.989 -1.587 RESID 153 (I): CB 35.093 35.093 36.070 -0.977 RESID 153 (I): H 7.406 7.406 7.283 0.123 RESID 154 (R): N 124.877 124.877 125.997 -1.120 RESID 154 (R): HA 4.750 4.750 4.415 0.335 RESID 154 (R): C 175.723 175.723 174.734 0.989 RESID 154 (R): CA 53.838 53.838 53.766 0.072 RESID 154 (R): CB 30.272 30.272 32.628 -2.356 RESID 154 (R): H 8.193 8.193 7.384 0.809 RESID 155 (Q): N 126.363 126.363 119.865 6.498 RESID 155 (Q): HA 3.720 3.720 4.234 -0.514 RESID 155 (Q): C 177.037 177.037 174.071 2.966 RESID 155 (Q): CA 54.875 54.875 54.045 0.830 RESID 155 (Q): CB 26.151 26.151 31.153 -5.002 RESID 155 (Q): H 7.647 7.647 7.851 -0.204 RESID 156 (G): N 116.439 116.439 110.210 6.229 RESID 156 (G): CA 44.465 44.465 42.655 1.810 RESID 156 (G): H 9.772 9.772 8.714 1.058 RESID 157 (P): HA 4.372 4.372 4.346 0.026 RESID 157 (P): C 178.551 178.551 177.162 1.389 RESID 157 (P): CA 64.832 64.832 64.220 0.612 RESID 157 (P): CB 30.857 30.857 32.106 -1.249 RESID 158 (K): N 116.364 116.364 117.500 -1.136 RESID 158 (K): HA 4.277 4.277 4.469 -0.192 RESID 158 (K): C 175.499 175.499 175.623 -0.124 RESID 158 (K): CA 54.423 54.423 56.066 -1.643 RESID 158 (K): CB 31.427 31.427 33.278 -1.851 RESID 158 (K): H 8.511 8.511 8.426 0.085 RESID 159 (E): N 125.580 125.580 119.575 6.005 RESID 159 (E): HA 4.537 4.537 4.746 -0.209 RESID 159 (E): CA 54.874 54.874 53.398 1.476 RESID 159 (E): CB 30.993 30.993 31.603 -0.610 RESID 159 (E): H 6.922 6.922 7.565 -0.643 RESID 160 (P): HA 4.556 4.556 4.619 -0.063 RESID 160 (P): C 177.410 177.410 176.906 0.504 RESID 161 (F): N 128.041 128.041 127.120 0.921 RESID 161 (F): HA 4.381 4.381 4.360 0.021 RESID 161 (F): C 176.740 176.740 176.802 -0.062 RESID 161 (F): CA 61.910 61.910 61.649 0.261 RESID 161 (F): CB 38.608 38.608 39.780 -1.172 RESID 161 (F): H 9.424 9.424 8.926 0.498 RESID 162 (R): N 115.115 115.115 119.880 -4.765 RESID 162 (R): HA 3.711 3.711 3.979 -0.268 RESID 162 (R): C 177.162 177.162 177.802 -0.640 RESID 162 (R): CA 59.695 59.695 59.637 0.058 RESID 162 (R): CB 29.646 29.646 28.997 0.649 RESID 162 (R): H 8.989 8.989 8.527 0.462 RESID 163 (D): N 118.239 118.239 118.070 0.169 RESID 163 (D): HA 4.302 4.302 4.366 -0.064 RESID 163 (D): C 178.055 178.055 178.477 -0.422 RESID 163 (D): CA 56.474 56.474 57.411 -0.938 RESID 163 (D): CB 39.644 39.644 39.958 -0.314 RESID 163 (D): H 6.863 6.863 8.417 -1.554 RESID 164 (Y): N 124.174 124.174 120.080 4.094 RESID 164 (Y): HA 4.455 4.455 4.107 0.348 RESID 164 (Y): C 177.459 177.459 178.192 -0.733 RESID 164 (Y): CA 57.217 57.217 61.168 -3.951 RESID 164 (Y): CB 37.729 37.729 38.347 -0.618 RESID 164 (Y): H 7.469 7.469 7.688 -0.219 RESID 165 (V): N 119.955 119.955 118.791 1.164 RESID 165 (V): HA 2.690 2.690 3.716 -1.026 RESID 165 (V): C 177.658 177.658 177.917 -0.259 RESID 165 (V): CA 66.013 66.013 67.054 -1.041 RESID 165 (V): CB 30.857 30.857 31.010 -0.153 RESID 165 (V): H 8.153 8.153 8.350 -0.197 RESID 166 (D): N 117.302 117.302 120.204 -2.902 RESID 166 (D): HA 4.389 4.389 3.987 0.402 RESID 166 (D): C 176.219 176.219 177.936 -1.717 RESID 166 (D): CA 57.220 57.220 57.158 0.062 RESID 166 (D): CB 40.220 40.220 40.629 -0.409 RESID 166 (D): H 7.444 7.444 7.967 -0.523 RESID 167 (R): N 119.489 119.489 118.810 0.679 RESID 167 (R): HA 4.114 4.114 3.994 0.120 RESID 167 (R): C 176.293 176.293 178.521 -2.228 RESID 167 (R): CA 59.402 59.402 58.117 1.285 RESID 167 (R): CB 30.114 30.114 29.912 0.202 RESID 167 (R): H 7.845 7.845 7.465 0.380 RESID 168 (F): N 123.864 123.864 122.527 1.337 RESID 168 (F): HA 3.804 3.804 4.106 -0.302 RESID 168 (F): C 177.087 177.087 177.244 -0.157 RESID 168 (F): CA 61.453 61.453 60.687 0.766 RESID 168 (F): CB 36.715 36.715 38.762 -2.047 RESID 168 (F): H 8.912 8.912 7.637 1.275 RESID 169 (Y): N 116.052 116.052 115.716 0.336 RESID 169 (Y): HA 4.033 4.033 4.267 -0.234 RESID 169 (Y): C 175.673 175.673 177.658 -1.985 RESID 169 (Y): CA 61.317 61.317 59.292 2.025 RESID 169 (Y): CB 36.703 36.703 37.209 -0.506 RESID 169 (Y): H 8.517 8.517 7.675 0.842 RESID 170 (K): N 121.676 121.676 120.673 1.003 RESID 170 (K): HA 3.978 3.978 4.097 -0.119 RESID 170 (K): C 176.219 176.219 178.908 -2.689 RESID 170 (K): CA 59.695 59.695 59.449 0.246 RESID 170 (K): CB 31.871 31.871 31.906 -0.035 RESID 170 (K): H 8.295 8.295 7.283 1.012 RESID 171 (T): N 116.791 116.791 116.782 0.009 RESID 171 (T): HA 3.951 3.951 4.137 -0.186 RESID 171 (T): C 179.096 179.096 176.360 2.736 RESID 171 (T): CA 66.432 66.432 66.091 0.341 RESID 171 (T): CB 67.896 67.896 68.966 -1.070 RESID 171 (T): H 7.607 7.607 7.796 -0.189 RESID 172 (L): N 122.768 122.768 122.503 0.265 RESID 172 (L): HA 3.820 3.820 4.236 -0.416 RESID 172 (L): C 176.913 176.913 178.064 -1.151 RESID 172 (L): CA 57.352 57.352 57.464 -0.112 RESID 172 (L): CB 41.537 41.537 42.154 -0.617 RESID 172 (L): H 7.874 7.874 7.568 0.306 RESID 173 (R): N 116.663 116.663 119.750 -3.087 RESID 173 (R): HA 4.135 4.135 4.479 -0.344 RESID 173 (R): C 178.055 178.055 177.722 0.333 RESID 173 (R): CA 57.645 57.645 58.239 -0.594 RESID 173 (R): CB 29.235 29.235 30.057 -0.822 RESID 173 (R): H 7.899 7.899 8.318 -0.419 RESID 174 (A): N 121.051 121.051 121.786 -0.735 RESID 174 (A): HA 4.210 4.210 4.294 -0.084 RESID 174 (A): C 175.648 175.648 179.046 -3.398 RESID 174 (A): CA 52.959 52.959 54.235 -1.276 RESID 174 (A): CB 17.520 17.520 18.869 -1.349 RESID 174 (A): H 7.520 7.520 7.805 -0.285 RESID 175 (E): N 117.846 117.846 116.926 0.920 RESID 175 (E): HA 4.239 4.239 4.358 -0.119 RESID 175 (E): C 176.765 176.765 177.134 -0.369 RESID 175 (E): CA 55.888 55.888 57.117 -1.229 RESID 175 (E): CB 29.082 29.082 30.773 -1.690 RESID 175 (E): H 7.782 7.782 8.160 -0.378 RESID 176 (Q): N 118.239 118.239 118.530 -0.291 RESID 176 (Q): HA 4.163 4.163 4.641 -0.478 RESID 176 (Q): C 178.551 178.551 174.315 4.236 RESID 176 (Q): CA 55.595 55.595 54.044 1.551 RESID 176 (Q): CB 27.982 27.982 31.473 -3.491 RESID 176 (Q): H 8.089 8.089 7.715 0.374 RESID 177 (A): N 122.768 122.768 122.147 0.621 RESID 177 (A): HA 4.285 4.285 4.516 -0.231 RESID 177 (A): C 176.616 176.616 177.707 -1.091 RESID 177 (A): CA 53.720 53.720 51.788 1.931 RESID 177 (A): CB 17.944 17.944 19.668 -1.724 RESID 177 (A): H 7.859 7.859 8.402 -0.543 RESID 178 (S): N 114.490 114.490 117.936 -3.446 RESID 178 (S): HA 4.356 4.356 4.668 -0.312 RESID 178 (S): C 174.706 174.706 173.623 1.083 RESID 178 (S): CA 57.645 57.645 58.057 -0.412 RESID 178 (S): CB 63.796 63.796 62.936 0.860 RESID 178 (S): H 8.086 8.086 8.514 -0.428 RESID 179 (Q): N 120.739 120.739 123.110 -2.371 RESID 179 (Q): HA 4.135 4.135 4.370 -0.235 RESID 179 (Q): C 177.286 177.286 175.609 1.677 RESID 179 (Q): CA 56.474 56.474 56.916 -0.442 RESID 179 (Q): CB 28.064 28.064 30.299 -2.235 RESID 179 (Q): H 8.469 8.469 8.480 -0.011 RESID 180 (E): N 118.864 118.864 116.443 2.421 RESID 180 (E): HA 4.199 4.199 4.418 -0.219 RESID 180 (E): C 177.583 177.583 177.079 0.504 RESID 180 (E): CA 57.059 57.059 56.171 0.888 RESID 180 (E): CB 28.650 28.650 30.437 -1.787 RESID 180 (E): H 8.387 8.387 8.346 0.041 RESID 181 (V): N 120.114 120.114 117.760 2.354 RESID 181 (V): HA 3.917 3.917 3.958 -0.041 RESID 181 (V): C 178.228 178.228 177.042 1.186 RESID 181 (V): CA 62.917 62.917 64.796 -1.879 RESID 181 (V): CB 31.647 31.647 31.815 -0.168 RESID 181 (V): H 7.685 7.685 7.708 -0.023 RESID 182 (K): N 118.552 118.552 117.696 0.856 RESID 182 (K): HA 4.129 4.129 4.020 0.109 RESID 182 (K): C 177.930 177.930 177.009 0.921 RESID 182 (K): CA 56.766 56.766 58.497 -1.731 RESID 182 (K): CB 31.579 31.579 31.068 0.511 RESID 182 (K): H 8.447 8.447 8.479 -0.032 RESID 183 (N): N 118.864 118.864 116.853 2.011 RESID 183 (N): HA 4.670 4.670 4.577 0.093 RESID 183 (N): C 178.327 178.327 175.006 3.321 RESID 183 (N): CA 53.545 53.545 55.579 -2.034 RESID 183 (N): CB 37.729 37.729 38.647 -0.918 RESID 183 (N): H 8.464 8.464 8.170 0.294 RESID 184 (A): N 122.301 122.301 118.748 3.553 RESID 184 (A): HA 4.187 4.187 4.448 -0.261 RESID 184 (A): C 175.896 175.896 177.734 -1.838 RESID 184 (A): CA 52.666 52.666 53.112 -0.446 RESID 184 (A): CB 17.520 17.520 19.235 -1.715 RESID 184 (A): H 8.087 8.087 7.532 0.555 RESID 185 (A): N 121.989 121.989 124.000 -2.011 RESID 185 (A): HA 4.295 4.295 4.006 0.289 RESID 185 (A): C 176.070 176.070 179.665 -3.595 RESID 185 (A): CA 52.959 52.959 55.578 -2.619 RESID 185 (A): CB 17.227 17.227 18.346 -1.119 RESID 185 (A): H 8.254 8.254 8.335 -0.081 RESID 186 (T): N 114.177 114.177 112.969 1.208 RESID 186 (T): HA 3.932 3.932 4.035 -0.103 RESID 186 (T): C 180.064 180.064 176.499 3.565 RESID 186 (T): CA 64.246 64.246 66.876 -2.630 RESID 186 (T): CB 68.482 68.482 68.816 -0.334 RESID 186 (T): H 8.093 8.093 8.295 -0.202 RESID 187 (E): N 118.864 118.864 122.280 -3.416 RESID 187 (E): HA 4.037 4.037 3.922 0.115 RESID 187 (E): C 177.831 177.831 178.711 -0.880 RESID 187 (E): CA 58.524 58.524 60.298 -1.774 RESID 187 (E): CB 28.064 28.064 29.017 -0.953 RESID 187 (E): H 8.398 8.398 8.425 -0.027 RESID 188 (T): N 111.677 111.677 116.528 -4.851 RESID 188 (T): HA 3.956 3.956 4.036 -0.080 RESID 188 (T): C 176.268 176.268 176.696 -0.428 RESID 188 (T): CA 64.381 64.381 66.686 -2.305 RESID 188 (T): CB 68.482 68.482 68.573 -0.091 RESID 188 (T): H 7.636 7.636 8.591 -0.955 RESID 189 (L): N 122.301 122.301 122.585 -0.284 RESID 189 (L): HA 4.105 4.105 4.166 -0.061 RESID 189 (L): C 177.261 177.261 178.796 -1.535 RESID 189 (L): CA 56.766 56.766 58.101 -1.335 RESID 189 (L): CB 41.829 41.829 41.151 0.678 RESID 189 (L): H 7.878 7.878 7.503 0.375 RESID 190 (L): N 119.489 119.489 120.965 -1.476 RESID 190 (L): HA 3.521 3.521 3.790 -0.269 RESID 190 (L): C 177.583 177.583 178.949 -1.366 RESID 190 (L): CA 57.220 57.220 57.453 -0.233 RESID 190 (L): CB 41.392 41.392 41.705 -0.312 RESID 190 (L): H 7.512 7.512 8.312 -0.800 RESID 191 (V): N 116.364 116.364 118.370 -2.006 RESID 191 (V): HA 3.604 3.604 3.611 -0.007 RESID 191 (V): C 177.286 177.286 177.622 -0.336 RESID 191 (V): CA 66.013 66.013 66.608 -0.595 RESID 191 (V): CB 31.286 31.286 31.637 -0.351 RESID 191 (V): H 7.480 7.480 8.283 -0.803 RESID 192 (Q): N 116.403 116.403 117.989 -1.586 RESID 192 (Q): HA 3.831 3.831 4.174 -0.343 RESID 192 (Q): C 177.534 177.534 177.465 0.069 RESID 192 (Q): CA 58.974 58.974 58.484 0.490 RESID 192 (Q): CB 30.857 30.857 29.349 1.508 RESID 192 (Q): H 7.765 7.765 8.199 -0.434 RESID 193 (N): N 115.115 115.115 117.501 -2.386 RESID 193 (N): HA 4.827 4.827 4.709 0.118 RESID 193 (N): C 181.379 181.379 174.777 6.602 RESID 193 (N): CA 52.080 52.080 55.089 -3.009 RESID 193 (N): CB 37.729 37.729 39.292 -1.563 RESID 193 (N): H 7.768 7.768 8.113 -0.345 RESID 194 (A): N 124.176 124.176 121.342 2.834 RESID 194 (A): HA 4.270 4.270 4.595 -0.325 RESID 194 (A): C 175.648 175.648 176.416 -0.768 RESID 194 (A): CA 51.202 51.202 51.660 -0.459 RESID 194 (A): CB 18.556 18.556 20.205 -1.649 RESID 194 (A): H 7.217 7.217 7.571 -0.354 RESID 195 (N): N 119.177 119.177 117.285 1.892 RESID 195 (N): HA 4.534 4.534 4.530 0.004 RESID 195 (N): CA 50.909 50.909 52.075 -1.165 RESID 195 (N): CB 34.800 34.800 37.607 -2.807 RESID 195 (N): H 8.992 8.992 8.354 0.638 RESID 196 (P): HA 4.269 4.269 4.219 0.050 RESID 196 (P): C 178.824 178.824 178.243 0.581 RESID 196 (P): CA 65.553 65.553 65.509 0.044 RESID 196 (P): CB 31.579 31.579 31.803 -0.224 RESID 197 (D): N 114.802 114.802 119.635 -4.833 RESID 197 (D): HA 4.292 4.292 4.363 -0.071 RESID 197 (D): C 179.022 179.022 178.389 0.633 RESID 197 (D): CA 56.307 56.307 57.741 -1.434 RESID 197 (D): CB 40.806 40.806 40.101 0.705 RESID 197 (D): H 7.623 7.623 8.487 -0.864 RESID 198 (C): N 115.739 115.739 118.654 -2.915 RESID 198 (C): HA 4.243 4.243 3.953 0.290 RESID 198 (C): C 176.343 176.343 176.320 0.023 RESID 198 (C): CA 62.917 62.917 61.641 1.276 RESID 198 (C): CB 27.323 27.323 27.562 -0.239 RESID 198 (C): H 8.469 8.469 8.066 0.403 RESID 199 (K): N 121.051 121.051 121.453 -0.402 RESID 199 (K): HA 4.202 4.202 3.919 0.283 RESID 199 (K): C 176.616 176.616 178.574 -1.958 RESID 199 (K): CA 59.560 59.560 59.930 -0.370 RESID 199 (K): CB 31.579 31.579 31.943 -0.364 RESID 199 (K): H 9.401 9.401 7.735 1.666 RESID 200 (T): N 112.302 112.302 116.193 -3.891 RESID 200 (T): HA 3.728 3.728 4.037 -0.309 RESID 200 (T): C 176.318 176.318 177.092 -0.774 RESID 200 (T): CA 66.139 66.139 66.672 -0.533 RESID 200 (T): CB 68.189 68.189 68.693 -0.504 RESID 200 (T): H 7.512 7.512 7.866 -0.354 RESID 201 (I): N 121.676 121.676 121.530 0.146 RESID 201 (I): HA 3.587 3.587 3.720 -0.133 RESID 201 (I): C 177.261 177.261 177.630 -0.369 RESID 201 (I): CA 64.246 64.246 64.868 -0.622 RESID 201 (I): CB 37.143 37.143 37.876 -0.733 RESID 201 (I): H 6.704 6.704 7.283 -0.579 RESID 202 (L): N 118.239 118.239 120.864 -2.625 RESID 202 (L): HA 3.682 3.682 3.973 -0.291 RESID 202 (L): C 178.228 178.228 178.508 -0.280 RESID 202 (L): CA 56.766 56.766 58.062 -1.296 RESID 202 (L): CB 41.829 41.829 41.022 0.807 RESID 202 (L): H 8.421 8.421 8.316 0.105 RESID 203 (K): N 118.425 118.425 118.997 -0.572 RESID 203 (K): HA 3.936 3.936 4.009 -0.073 RESID 203 (K): C 178.253 178.253 178.643 -0.390 RESID 203 (K): CA 58.231 58.231 59.267 -1.036 RESID 203 (K): CB 30.993 30.993 31.983 -0.990 RESID 203 (K): H 8.403 8.403 8.208 0.195 RESID 204 (A): N 119.177 119.177 121.352 -2.175 RESID 204 (A): HA 4.181 4.181 4.288 -0.107 RESID 204 (A): C 178.699 178.699 178.796 -0.097 RESID 204 (A): CA 53.116 53.116 53.795 -0.679 RESID 204 (A): CB 17.227 17.227 18.744 -1.518 RESID 204 (A): H 7.061 7.061 7.475 -0.414 RESID 205 (L): N 117.302 117.302 119.606 -2.304 RESID 205 (L): HA 4.094 4.094 4.310 -0.216 RESID 205 (L): C 178.303 178.303 177.354 0.949 RESID 205 (L): CA 56.045 56.045 55.580 0.465 RESID 205 (L): CB 41.392 41.392 42.953 -1.560 RESID 205 (L): H 7.329 7.329 7.763 -0.434 RESID 206 (G): N 103.866 103.866 106.502 -2.636 RESID 206 (G): CA 43.880 43.880 44.019 -0.139 RESID 206 (G): H 7.355 7.355 7.882 -0.527 RESID 207 (P): HA 4.451 4.451 4.241 0.210 RESID 207 (P): C 178.055 178.055 178.144 -0.089 RESID 207 (P): CA 62.917 62.917 62.946 -0.029 RESID 207 (P): CB 30.700 30.700 31.965 -1.265 RESID 208 (G): N 109.178 109.178 106.952 2.226 RESID 208 (G): CA 44.758 44.758 44.797 -0.039 RESID 208 (G): H 8.684 8.684 8.748 -0.064 RESID 209 (A): N 122.926 122.926 123.649 -0.723 RESID 209 (A): HA 4.337 4.337 4.298 0.039 RESID 209 (A): C 177.608 177.608 177.060 0.548 RESID 209 (A): CA 52.531 52.531 52.194 0.337 RESID 209 (A): CB 17.970 17.970 19.908 -1.938 RESID 209 (A): H 7.053 7.053 7.868 -0.815 RESID 210 (T): N 112.615 112.615 113.956 -1.341 RESID 210 (T): HA 4.356 4.356 4.502 -0.146 RESID 210 (T): C 174.904 174.904 175.930 -1.026 RESID 210 (T): CA 59.560 59.560 60.429 -0.869 RESID 210 (T): CB 70.703 70.703 70.370 0.333 RESID 210 (T): H 8.467 8.467 8.007 0.460 RESID 211 (L): N 121.989 121.989 123.945 -1.956 RESID 211 (L): HA 4.262 4.262 4.046 0.216 RESID 211 (L): C 179.002 179.002 178.263 0.739 RESID 211 (L): CA 57.352 57.352 58.258 -0.906 RESID 211 (L): CB 40.072 40.072 42.061 -1.989 RESID 211 (L): H 8.837 8.837 8.738 0.099 RESID 212 (E): N 117.011 117.011 118.015 -1.004 RESID 212 (E): HA 3.943 3.943 3.974 -0.031 RESID 212 (E): C 181.230 181.230 178.482 2.748 RESID 212 (E): CA 59.695 59.695 59.509 0.186 RESID 212 (E): CB 28.357 28.357 29.499 -1.142 RESID 212 (E): H 8.505 8.505 8.151 0.354 RESID 213 (E): N 120.427 120.427 120.226 0.201 RESID 213 (E): HA 3.874 3.874 4.088 -0.214 RESID 213 (E): C 180.014 180.014 178.842 1.172 RESID 213 (E): CA 58.524 58.524 59.229 -0.705 RESID 213 (E): CB 29.384 29.384 29.473 -0.089 RESID 213 (E): H 7.690 7.690 7.765 -0.075 RESID 214 (M): N 118.552 118.552 119.231 -0.679 RESID 214 (M): HA 4.019 4.019 3.978 0.041 RESID 214 (M): C 177.335 177.335 178.467 -1.132 RESID 214 (M): CA 59.695 59.695 60.117 -0.422 RESID 214 (M): CB 32.164 32.164 32.775 -0.611 RESID 214 (M): H 8.446 8.446 8.257 0.189 RESID 215 (M): N 116.364 116.364 118.093 -1.729 RESID 215 (M): HA 4.119 4.119 4.257 -0.138 RESID 215 (M): C 174.284 174.284 178.468 -4.184 RESID 215 (M): CA 58.524 58.524 58.695 -0.171 RESID 215 (M): CB 31.871 31.871 31.749 0.122 RESID 215 (M): H 8.514 8.514 8.286 0.228 RESID 216 (T): N 116.052 116.052 115.862 0.190 RESID 216 (T): HA 3.788 3.788 4.004 -0.216 RESID 216 (T): C 176.616 176.616 176.410 0.206 RESID 216 (T): CA 65.553 65.553 66.977 -1.424 RESID 216 (T): CB 67.896 67.896 68.507 -0.610 RESID 216 (T): H 8.255 8.255 7.793 0.462 RESID 217 (A): N 122.301 122.301 123.621 -1.320 RESID 217 (A): HA 4.229 4.229 4.155 0.074 RESID 217 (A): C 180.064 180.064 179.263 0.801 RESID 217 (A): CA 54.289 54.289 55.057 -0.768 RESID 217 (A): CB 18.106 18.106 18.101 0.005 RESID 217 (A): H 7.874 7.874 8.022 -0.148 RESID 218 (C): N 110.115 110.115 116.952 -6.837 RESID 218 (C): HA 4.302 4.302 4.041 0.261 RESID 218 (C): C 175.400 175.400 177.249 -1.849 RESID 218 (C): CA 59.565 59.565 62.528 -2.963 RESID 218 (C): CB 27.949 27.949 27.318 0.631 RESID 218 (C): H 7.271 7.271 7.980 -0.709 RESID 219 (Q): N 121.364 121.364 119.134 2.230 RESID 219 (Q): HA 4.186 4.186 4.336 -0.150 RESID 219 (Q): C 176.442 176.442 177.523 -1.081 RESID 219 (Q): CA 57.803 57.803 57.731 0.072 RESID 219 (Q): CB 27.920 27.920 28.860 -0.940 RESID 219 (Q): H 7.425 7.425 8.061 -0.636 RESID 220 (G): N 109.490 109.490 107.914 1.576 RESID 220 (G): C 177.355 177.355 174.306 3.049 RESID 220 (G): CA 44.465 44.465 44.736 -0.271 RESID 220 (G): H 8.597 8.597 7.966 0.631 RESID 221 (V): N 120.114 120.114 120.418 -0.304 RESID 221 (V): HA 3.888 3.888 3.824 0.064 RESID 221 (V): C 176.938 176.938 176.069 0.869 RESID 221 (V): CA 62.624 62.624 63.847 -1.223 RESID 221 (V): CB 30.407 30.407 32.732 -2.325 RESID 221 (V): H 7.284 7.284 7.325 -0.041 RESID 222 (G): N 115.427 115.427 115.921 -0.494 RESID 222 (G): C 174.036 174.036 173.409 0.627 RESID 222 (G): CA 44.173 44.173 45.522 -1.349 RESID 222 (G): H 8.665 8.665 8.521 0.144 RESID 223 (G): N 107.928 107.928 112.427 -4.499 RESID 223 (G): CA 43.158 43.158 45.244 -2.086 RESID 223 (G): H 7.913 7.913 8.074 -0.161 RESID 224 (P): HA 4.418 4.418 4.559 -0.141 RESID 224 (P): C 177.806 177.806 178.129 -0.323 RESID 224 (P): CA 62.624 62.624 62.973 -0.349 RESID 224 (P): CB 30.441 30.441 32.584 -2.143 RESID 225 (G): N 108.553 108.553 108.097 0.456 RESID 225 (G): C 173.962 173.962 174.239 -0.277 RESID 225 (G): CA 44.758 44.758 45.221 -0.463 RESID 225 (G): H 8.449 8.449 8.329 0.120 RESID 226 (H): N 118.239 118.239 120.521 -2.282 RESID 226 (H): HA 4.584 4.584 4.554 0.030 RESID 226 (H): C 174.433 174.433 175.887 -1.454 RESID 226 (H): CA 55.302 55.302 56.307 -1.005 RESID 226 (H): CB 29.100 29.100 30.428 -1.328 RESID 226 (H): H 8.156 8.156 8.268 -0.112 RESID 227 (K): N 121.676 121.676 124.245 -2.569 RESID 227 (K): HA 4.290 4.290 4.303 -0.013 RESID 227 (K): C 175.896 175.896 176.124 -0.228 RESID 227 (K): CA 55.595 55.595 55.800 -0.205 RESID 227 (K): CB 30.407 30.407 32.902 -2.495 RESID 227 (K): H 8.313 8.313 8.206 0.107 RESID 228 (A): N 124.801 124.801 124.353 0.448 RESID 228 (A): HA 4.229 4.229 4.267 -0.038 RESID 228 (A): C 177.509 177.509 177.852 -0.343 RESID 228 (A): CA 51.202 51.202 52.378 -1.176 RESID 228 (A): CB 17.813 17.813 19.402 -1.589 RESID 228 (A): H 8.283 8.283 8.336 -0.053 RESID 229 (R): N 120.427 120.427 121.040 -0.613 RESID 229 (R): HA 4.326 4.326 4.184 0.142 RESID 229 (R): C 176.045 176.045 175.044 1.001 RESID 229 (R): CA 55.302 55.302 56.153 -0.851 RESID 229 (R): CB 28.064 28.064 30.361 -2.297 RESID 229 (R): H 8.328 8.328 8.291 0.037 RESID 230 (V): N 121.051 121.051 119.152 1.899 RESID 230 (V): HA 4.067 4.067 4.271 -0.204 RESID 230 (V): C 173.143 173.143 175.330 -2.187 RESID 230 (V): CA 61.745 61.745 61.940 -0.195 RESID 230 (V): CB 31.579 31.579 32.782 -1.204 RESID 230 (V): H 8.043 8.043 8.277 -0.234 N HA C CA CB H RESID 2 (I): -2.035 0.153 0.357 -1.449 -3.777 0.847 RESID 3 (V): 1.073 -0.647 -0.794 1.744 -2.645 -0.091 RESID 4 (Q): 2.787 -0.013 2.069 0.861 0.925 -0.157 RESID 5 (N): 2.554 0.086 -3.291 0.417 -0.791 0.597 RESID 6 (L): -5.198 0.000 0.121 -0.845 0.495 -0.589 RESID 7 (Q): -0.537 0.109 -1.037 -1.478 0.264 -0.467 RESID 8 (G): 0.487 ----- 0.621 0.293 ----- -0.103 RESID 9 (Q): -0.227 -0.378 0.251 1.289 -1.285 0.390 RESID 10 (M): -1.468 0.236 -1.659 -1.410 -0.770 -0.439 RESID 11 (V): 1.389 -0.636 -0.390 2.358 -1.892 0.276 RESID 12 (H): -4.692 0.067 0.077 -1.671 -1.744 -0.089 RESID 13 (Q): 0.021 0.010 -0.707 0.084 -0.030 0.443 RESID 14 (A): -0.460 0.223 0.188 0.610 -1.670 0.000 RESID 15 (I): 1.160 0.058 -2.182 -1.952 -0.696 -0.385 RESID 16 (S): 1.532 -0.158 ----- 0.529 -0.424 -0.014 RESID 17 (P): ----- -0.221 -0.239 -0.466 -0.559 ----- RESID 18 (R): -3.281 -0.062 0.671 -1.625 -0.791 -0.966 RESID 19 (T): 4.129 -0.278 0.055 -1.965 0.517 -0.312 RESID 20 (L): -1.725 -0.366 -0.440 -0.104 -1.363 0.437 RESID 21 (N): -0.454 -0.233 -1.678 -0.420 1.636 -0.091 RESID 22 (A): -2.750 -0.025 0.789 0.193 -0.347 -0.503 RESID 23 (W): 0.987 0.203 -1.948 -2.892 0.760 -0.275 RESID 24 (V): -2.877 0.179 0.215 1.305 1.160 1.449 RESID 25 (K): -3.931 0.011 -0.433 -0.344 -1.601 -0.311 RESID 26 (V): -1.664 0.066 -0.416 -1.548 -1.396 -0.328 RESID 27 (V): -0.081 -0.788 1.676 -0.975 -1.726 -0.474 RESID 28 (E): 2.573 -0.101 0.264 0.656 -0.299 0.272 RESID 29 (E): -5.267 -0.018 0.327 -0.954 1.414 0.010 RESID 30 (K): -1.744 -0.180 0.681 0.578 -0.870 0.531 RESID 31 (A): 1.152 -0.057 -3.108 -1.828 -0.285 0.161 RESID 32 (F): -5.356 -0.028 -1.862 -1.248 -1.391 -0.700 RESID 33 (S): 0.614 -0.040 ----- -0.372 -1.245 -0.967 RESID 34 (P): ----- -0.264 0.170 1.153 -0.195 ----- RESID 35 (E): -1.236 -0.264 1.407 1.492 -0.424 -0.222 RESID 36 (V): -4.062 0.022 1.480 0.328 -0.113 0.710 RESID 37 (I): -2.422 0.167 ----- 0.116 7.043 -0.017 RESID 38 (P): ----- 0.123 0.837 -1.489 -1.134 ----- RESID 39 (M): -2.481 0.149 -2.975 -0.654 -0.570 -0.678 RESID 40 (F): 2.741 0.150 0.349 2.584 4.826 0.239 RESID 41 (S): -1.832 -0.246 -0.514 0.431 -1.982 0.419 RESID 42 (A): -1.350 -0.100 0.246 1.040 -1.408 -0.144 RESID 43 (L): -1.195 0.031 -1.507 0.271 -0.292 -0.158 RESID 44 (S): -2.864 -0.324 0.864 2.128 0.035 -0.514 RESID 45 (E): 2.153 -0.106 0.819 -0.410 -1.372 -0.098 RESID 46 (G): 1.256 ----- 0.153 0.517 ----- 0.424 RESID 47 (A): -4.764 0.479 2.161 -0.091 0.638 -0.254 RESID 48 (T): -4.179 -0.091 ----- 1.179 -3.279 0.761 RESID 49 (P): ----- ----- 0.877 ----- ----- ----- RESID 50 (Q): 0.361 0.037 2.671 0.706 -1.212 -0.064 RESID 51 (D): -2.751 -0.061 -0.253 0.300 2.177 -0.510 RESID 52 (L): 1.425 0.214 0.361 -0.858 0.463 1.009 RESID 53 (N): -0.104 -0.052 0.596 1.044 -1.317 0.250 RESID 54 (T): 0.762 0.037 1.822 -0.723 -0.501 0.044 RESID 55 (M): 2.094 0.641 ----- 0.765 0.608 0.520 RESID 56 (L): 4.249 0.196 -0.648 1.265 -0.196 1.118 RESID 57 (N): -3.798 0.025 -0.108 -1.468 -1.006 0.295 RESID 58 (T): -3.745 -0.315 0.106 1.803 0.468 -0.691 RESID 59 (V): -0.429 -0.434 -0.756 -0.913 -1.293 -0.347 RESID 60 (G): 6.101 ----- ----- -0.174 ----- 0.432 RESID 61 (G): -1.850 ----- 0.684 0.664 ----- 0.290 RESID 62 (H): -0.208 -0.314 -0.445 3.661 0.917 0.459 RESID 63 (Q): -4.461 0.238 1.293 0.262 0.650 0.189 RESID 64 (A): -0.707 0.011 1.200 0.323 0.041 0.372 RESID 65 (A): 0.397 0.086 -0.344 -0.218 0.533 0.257 RESID 66 (M): -0.982 0.288 -0.530 -3.437 -1.820 -0.256 RESID 67 (Q): 1.363 0.021 0.632 -0.170 -1.154 0.192 RESID 68 (M): 1.664 0.019 ----- 0.225 -0.809 -0.218 RESID 69 (L): 1.395 -0.187 0.679 0.512 -0.029 -0.011 RESID 70 (K): -0.387 0.169 -0.466 -0.505 -0.091 0.274 RESID 71 (E): -0.518 0.026 0.350 -0.281 -1.215 0.099 RESID 72 (T): 1.513 -0.122 0.131 -0.112 0.486 -0.154 RESID 73 (I): 0.157 0.210 -0.491 -3.502 0.085 -0.161 RESID 74 (N): -3.099 -0.359 0.802 0.194 -0.546 0.279 RESID 75 (E): 2.321 0.048 -0.121 -0.378 -0.342 -0.337 RESID 76 (E): 1.332 0.646 -0.052 -1.159 1.590 0.562 RESID 77 (A): 1.114 -0.609 -0.772 -1.312 -1.734 0.477 RESID 78 (A): -3.127 0.282 0.893 -1.590 -0.062 -0.569 RESID 79 (E): 3.846 0.039 -2.166 -0.415 -0.286 -0.287 RESID 80 (W): -0.051 -0.216 1.833 0.773 ----- 0.127 RESID 81 (D): -0.364 -0.061 0.550 -0.560 -0.684 -0.170 RESID 82 (R): -1.038 -0.102 0.172 0.086 0.297 0.323 RESID 83 (L): 0.876 -0.135 -1.988 -0.953 -0.498 -0.214 RESID 84 (H): 1.298 0.002 ----- -0.065 -2.418 0.252 RESID 85 (P): ----- 0.112 1.687 -1.114 -0.535 ----- RESID 86 (V): 5.338 -0.012 1.933 2.200 -1.294 0.880 RESID 87 (H): 5.163 -0.143 -0.141 0.829 -3.100 0.991 RESID 88 (A): 3.579 0.124 0.111 -2.306 0.877 -0.287 RESID 89 (G): -2.718 ----- ----- -0.150 ----- 0.025 RESID 90 (P): ----- 0.039 -0.301 0.554 -0.399 ----- RESID 91 (I): -2.869 0.059 -0.666 -2.639 0.896 -0.486 RESID 92 (A): -2.212 -0.444 ----- 1.144 -3.719 -0.222 RESID 93 (P): ----- 0.006 0.541 -0.383 -0.387 ----- RESID 94 (G): -2.699 ----- 0.038 0.353 ----- -0.134 RESID 95 (Q): -0.324 -0.129 -1.017 -0.671 -2.492 -0.111 RESID 96 (M): 0.933 -0.041 0.152 -0.634 1.530 -0.122 RESID 97 (R): 4.628 0.092 0.475 -0.457 -1.190 0.486 RESID 98 (E): 1.667 -0.297 ----- 0.719 -1.482 0.015 RESID 99 (P): ----- -0.242 1.040 -0.094 0.855 ----- RESID 100 (R): -0.083 0.159 ----- -2.455 -3.057 1.414 RESID 101 (G): 8.554 ----- -0.624 0.961 ----- -1.770 RESID 102 (S): 0.072 -0.300 1.676 -0.087 -0.684 0.914 RESID 103 (D): 1.302 -0.217 0.698 -0.270 -5.233 -0.312 RESID 104 (I): 4.081 -0.630 -3.487 -1.236 1.764 -0.791 RESID 105 (A): -6.948 -1.213 -0.459 -2.572 -1.512 -0.931 RESID 106 (G): -4.302 ----- -1.711 ----- ----- -1.057 RESID 107 (T): -0.563 0.528 1.316 -1.680 0.745 -0.131 RESID 108 (T): -7.659 0.117 -0.933 -1.449 -1.433 -1.098 RESID 109 (S): -7.099 0.640 0.689 -5.114 1.599 -0.969 RESID 110 (T): -1.342 0.036 0.470 -1.213 -1.108 0.718 RESID 111 (L): -1.291 0.116 -0.386 -0.100 -0.998 -0.128 RESID 112 (Q): -1.872 -0.112 1.055 0.577 0.302 -0.607 RESID 113 (E): -1.251 -0.612 -1.661 ----- ----- 0.114 RESID 114 (Q): -2.848 0.208 0.571 -0.234 0.959 -0.411 RESID 115 (I): -1.301 0.112 1.288 -2.163 0.627 0.201 RESID 116 (G): 11.809 ----- 0.516 1.579 ----- -0.022 RESID 117 (W): -1.549 -0.082 0.291 3.258 -2.485 0.405 RESID 118 (M): -3.719 0.067 -0.705 0.344 -2.712 0.226 RESID 119 (T): -7.626 0.436 -0.727 -2.845 1.014 -0.015 RESID 120 (H): 3.344 -0.426 -2.631 2.735 ----- -0.484 RESID 121 (N): -4.846 0.367 ----- -3.478 1.089 -0.944 RESID 122 (P): ----- ----- ----- ----- 1.926 ----- RESID 123 (P): ----- 0.213 0.446 0.513 0.477 ----- RESID 124 (I): -2.400 -0.049 ----- 1.387 1.545 0.894 RESID 125 (P): ----- -0.123 -0.677 -0.500 2.280 ----- RESID 126 (V): -5.162 -0.532 -1.037 0.094 -2.249 0.868 RESID 127 (G): -1.077 ----- ----- -0.095 ----- -0.771 RESID 128 (E): 1.164 0.038 1.187 -0.575 -0.180 -1.077 RESID 129 (I): 2.046 0.000 -1.501 1.696 1.823 1.013 RESID 130 (Y): -4.193 -0.480 0.897 ----- ----- 0.021 RESID 131 (K): -1.823 -0.273 -1.156 1.037 0.274 -0.745 RESID 132 (R): -3.389 0.078 ----- -0.955 -1.102 -0.126 RESID 133 (W): 2.369 0.138 -1.085 0.662 -0.730 -0.169 RESID 134 (I): -0.352 0.021 0.068 -0.350 0.161 -0.242 RESID 135 (I): 1.381 -0.309 0.292 1.786 1.649 0.748 RESID 136 (L): 0.257 0.296 1.500 -0.277 -0.482 -0.041 RESID 137 (G): 1.407 ----- -0.357 -2.205 ----- -0.272 RESID 138 (L): -1.815 0.063 0.358 1.091 -0.468 1.200 RESID 139 (N): -1.275 0.045 -0.157 1.469 0.218 0.224 RESID 140 (K): -1.522 0.060 -1.423 0.099 0.029 0.052 RESID 141 (I): 0.184 0.170 0.246 0.639 -0.086 -0.668 RESID 142 (V): 0.365 1.126 0.441 -0.844 -0.117 0.620 RESID 143 (R): -1.695 0.189 -0.129 -0.106 ----- -0.258 RESID 144 (M): -0.317 0.097 -0.298 -1.749 -0.271 0.339 RESID 145 (Y): 4.504 -0.240 0.982 2.342 1.361 0.829 RESID 146 (S): 0.632 -0.264 ----- 1.106 -1.147 0.096 RESID 147 (P): ----- -0.363 -0.404 -1.772 -0.747 ----- RESID 148 (T): 1.606 0.167 -2.267 -3.689 1.072 -0.336 RESID 149 (S): -2.087 0.350 1.851 -3.820 1.474 0.656 RESID 150 (I): 0.648 0.266 0.607 -2.669 3.413 -0.004 RESID 151 (L): 0.108 -0.292 -0.112 -0.457 -0.557 -0.377 RESID 152 (D): -3.646 0.140 -0.759 -3.121 -1.259 -0.311 RESID 153 (I): 0.692 0.255 -0.506 -1.587 -0.977 0.123 RESID 154 (R): -1.120 0.335 0.989 0.072 -2.356 0.809 RESID 155 (Q): 6.498 -0.514 2.966 0.830 -5.002 -0.204 RESID 156 (G): 6.229 ----- ----- 1.810 ----- 1.058 RESID 157 (P): ----- 0.026 1.389 0.612 -1.249 ----- RESID 158 (K): -1.136 -0.192 -0.124 -1.643 -1.851 0.085 RESID 159 (E): 6.005 -0.209 ----- 1.476 -0.610 -0.643 RESID 160 (P): ----- -0.063 0.504 ----- ----- ----- RESID 161 (F): 0.921 0.021 -0.062 0.261 -1.172 0.498 RESID 162 (R): -4.765 -0.268 -0.640 0.058 0.649 0.462 RESID 163 (D): 0.169 -0.064 -0.422 -0.938 -0.314 -1.554 RESID 164 (Y): 4.094 0.348 -0.733 -3.951 -0.618 -0.219 RESID 165 (V): 1.164 -1.026 -0.259 -1.041 -0.153 -0.197 RESID 166 (D): -2.902 0.402 -1.717 0.062 -0.409 -0.523 RESID 167 (R): 0.679 0.120 -2.228 1.285 0.202 0.380 RESID 168 (F): 1.337 -0.302 -0.157 0.766 -2.047 1.275 RESID 169 (Y): 0.336 -0.234 -1.985 2.025 -0.506 0.842 RESID 170 (K): 1.003 -0.119 -2.689 0.246 -0.035 1.012 RESID 171 (T): 0.009 -0.186 2.736 0.341 -1.070 -0.189 RESID 172 (L): 0.265 -0.416 -1.151 -0.112 -0.617 0.306 RESID 173 (R): -3.087 -0.344 0.333 -0.594 -0.822 -0.419 RESID 174 (A): -0.735 -0.084 -3.398 -1.276 -1.349 -0.285 RESID 175 (E): 0.920 -0.119 -0.369 -1.229 -1.690 -0.378 RESID 176 (Q): -0.291 -0.478 4.236 1.551 -3.491 0.374 RESID 177 (A): 0.621 -0.231 -1.091 1.931 -1.724 -0.543 RESID 178 (S): -3.446 -0.312 1.083 -0.412 0.860 -0.428 RESID 179 (Q): -2.371 -0.235 1.677 -0.442 -2.235 -0.011 RESID 180 (E): 2.421 -0.219 0.504 0.888 -1.787 0.041 RESID 181 (V): 2.354 -0.041 1.186 -1.879 -0.168 -0.023 RESID 182 (K): 0.856 0.109 0.921 -1.731 0.511 -0.032 RESID 183 (N): 2.011 0.093 3.321 -2.034 -0.918 0.294 RESID 184 (A): 3.553 -0.261 -1.838 -0.446 -1.715 0.555 RESID 185 (A): -2.011 0.289 -3.595 -2.619 -1.119 -0.081 RESID 186 (T): 1.208 -0.103 3.565 -2.630 -0.334 -0.202 RESID 187 (E): -3.416 0.115 -0.880 -1.774 -0.953 -0.027 RESID 188 (T): -4.851 -0.080 -0.428 -2.305 -0.091 -0.955 RESID 189 (L): -0.284 -0.061 -1.535 -1.335 0.678 0.375 RESID 190 (L): -1.476 -0.269 -1.366 -0.233 -0.312 -0.800 RESID 191 (V): -2.006 -0.007 -0.336 -0.595 -0.351 -0.803 RESID 192 (Q): -1.586 -0.343 0.069 0.490 1.508 -0.434 RESID 193 (N): -2.386 0.118 6.602 -3.009 -1.563 -0.345 RESID 194 (A): 2.834 -0.325 -0.768 -0.459 -1.649 -0.354 RESID 195 (N): 1.892 0.004 ----- -1.165 -2.807 0.638 RESID 196 (P): ----- 0.050 0.581 0.044 -0.224 ----- RESID 197 (D): -4.833 -0.071 0.633 -1.434 0.705 -0.864 RESID 198 (C): -2.915 0.290 0.023 1.276 -0.239 0.403 RESID 199 (K): -0.402 0.283 -1.958 -0.370 -0.364 1.666 RESID 200 (T): -3.891 -0.309 -0.774 -0.533 -0.504 -0.354 RESID 201 (I): 0.146 -0.133 -0.369 -0.622 -0.733 -0.579 RESID 202 (L): -2.625 -0.291 -0.280 -1.296 0.807 0.105 RESID 203 (K): -0.572 -0.073 -0.390 -1.036 -0.990 0.195 RESID 204 (A): -2.175 -0.107 -0.097 -0.679 -1.518 -0.414 RESID 205 (L): -2.304 -0.216 0.949 0.465 -1.560 -0.434 RESID 206 (G): -2.636 ----- ----- -0.139 ----- -0.527 RESID 207 (P): ----- 0.210 -0.089 -0.029 -1.265 ----- RESID 208 (G): 2.226 ----- ----- -0.039 ----- -0.064 RESID 209 (A): -0.723 0.039 0.548 0.337 -1.938 -0.815 RESID 210 (T): -1.341 -0.146 -1.026 -0.869 0.333 0.460 RESID 211 (L): -1.956 0.216 0.739 -0.906 -1.989 0.099 RESID 212 (E): -1.004 -0.031 2.748 0.186 -1.142 0.354 RESID 213 (E): 0.201 -0.214 1.172 -0.705 -0.089 -0.075 RESID 214 (M): -0.679 0.041 -1.132 -0.422 -0.611 0.189 RESID 215 (M): -1.729 -0.138 -4.184 -0.171 0.122 0.228 RESID 216 (T): 0.190 -0.216 0.206 -1.424 -0.610 0.462 RESID 217 (A): -1.320 0.074 0.801 -0.768 0.005 -0.148 RESID 218 (C): -6.837 0.261 -1.849 -2.963 0.631 -0.709 RESID 219 (Q): 2.230 -0.150 -1.081 0.072 -0.940 -0.636 RESID 220 (G): 1.576 ----- 3.049 -0.271 ----- 0.631 RESID 221 (V): -0.304 0.064 0.869 -1.223 -2.325 -0.041 RESID 222 (G): -0.494 ----- 0.627 -1.349 ----- 0.144 RESID 223 (G): -4.499 ----- ----- -2.086 ----- -0.161 RESID 224 (P): ----- -0.141 -0.323 -0.349 -2.143 ----- RESID 225 (G): 0.456 ----- -0.277 -0.463 ----- 0.120 RESID 226 (H): -2.282 0.030 -1.454 -1.005 -1.328 -0.112 RESID 227 (K): -2.569 -0.013 -0.228 -0.205 -2.495 0.107 RESID 228 (A): 0.448 -0.038 -0.343 -1.176 -1.589 -0.053 RESID 229 (R): -0.613 0.142 1.001 -0.851 -2.297 0.037 RESID 230 (V): 1.899 -0.204 -2.187 -0.195 -1.204 -0.234 DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 212 Average Difference: 0.456 +/- 2.848 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 246 Average Difference: 0.024 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 1.423 ppm Count: 206 Average Difference: 0.044 +/- 1.426 ppm DATA CS_STAT_INFO CA RMS: 1.422 ppm Count: 224 Average Difference: 0.357 +/- 1.379 ppm DATA CS_STAT_INFO CB RMS: 1.536 ppm Count: 205 Average Difference: 0.511 +/- 1.452 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 212 Average Difference: 0.007 +/- 0.548 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.637 -0.136 RESID 1 (P): C 171.754 171.754 175.319 -3.565 RESID 1 (P): CA 62.489 62.489 63.117 -0.629 RESID 1 (P): CB 32.607 32.607 31.696 0.911 RESID 2 (I): N 121.989 121.989 123.887 -1.898 RESID 2 (I): HA 4.387 4.387 4.356 0.031 RESID 2 (I): C 174.929 174.929 174.824 0.105 RESID 2 (I): CA 59.560 59.560 59.893 -0.333 RESID 2 (I): CB 38.315 38.315 41.681 -3.366 RESID 2 (I): H 8.832 8.832 8.118 0.714 RESID 3 (V): N 123.864 123.864 124.155 -0.291 RESID 3 (V): HA 4.064 4.064 4.538 -0.474 RESID 3 (V): C 173.385 173.385 174.744 -1.359 RESID 3 (V): CA 61.317 61.317 59.663 1.654 RESID 3 (V): CB 32.457 32.457 33.779 -1.322 RESID 3 (V): H 8.918 8.918 8.896 0.022 RESID 4 (Q): N 121.989 121.989 121.395 0.594 RESID 4 (Q): HA 4.505 4.505 4.543 -0.038 RESID 4 (Q): C 176.740 176.740 174.791 1.949 RESID 4 (Q): CA 55.302 55.302 54.314 0.988 RESID 4 (Q): CB 30.993 30.993 29.529 1.464 RESID 4 (Q): H 8.308 8.308 8.463 -0.155 RESID 5 (N): N 124.877 124.877 122.770 2.107 RESID 5 (N): HA 4.695 4.695 4.496 0.199 RESID 5 (N): C 174.036 174.036 177.289 -3.253 RESID 5 (N): CA 54.288 54.288 53.941 0.347 RESID 5 (N): CB 38.901 38.901 39.259 -0.358 RESID 5 (N): H 8.909 8.909 8.286 0.623 RESID 6 (L): N 119.252 119.252 121.133 -1.881 RESID 6 (L): HA 4.089 4.089 4.078 0.011 RESID 6 (L): C 178.005 178.005 177.496 0.509 RESID 6 (L): CA 56.045 56.045 57.335 -1.290 RESID 6 (L): CB 42.122 42.122 41.786 0.336 RESID 6 (L): H 8.160 8.160 8.551 -0.391 RESID 7 (Q): N 115.736 115.736 116.448 -0.712 RESID 7 (Q): HA 4.318 4.318 4.196 0.122 RESID 7 (Q): C 176.045 176.045 176.674 -0.629 RESID 7 (Q): CA 54.874 54.874 55.903 -1.029 RESID 7 (Q): CB 29.659 29.659 28.689 0.970 RESID 7 (Q): H 7.486 7.486 7.812 -0.326 RESID 8 (G): N 108.002 108.002 108.517 -0.515 RESID 8 (G): C 174.160 174.160 173.429 0.731 RESID 8 (G): CA 44.916 44.916 44.499 0.417 RESID 8 (G): H 8.025 8.025 8.122 -0.097 RESID 9 (Q): N 119.955 119.955 120.446 -0.491 RESID 9 (Q): HA 4.218 4.218 4.460 -0.242 RESID 9 (Q): C 175.847 175.847 175.190 0.657 RESID 9 (Q): CA 55.269 55.269 54.114 1.155 RESID 9 (Q): CB 28.514 28.514 29.406 -0.892 RESID 9 (Q): H 8.130 8.130 7.864 0.266 RESID 10 (M): N 121.713 121.713 125.499 -3.786 RESID 10 (M): HA 4.586 4.586 4.367 0.219 RESID 10 (M): C 174.086 174.086 175.824 -1.738 RESID 10 (M): CA 54.957 54.957 56.204 -1.247 RESID 10 (M): CB 31.443 31.443 32.501 -1.058 RESID 10 (M): H 8.321 8.321 8.716 -0.395 RESID 11 (V): N 120.225 120.225 120.374 -0.149 RESID 11 (V): HA 3.999 3.999 4.628 -0.629 RESID 11 (V): C 174.259 174.259 174.279 -0.020 RESID 11 (V): CA 62.489 62.489 59.690 2.799 RESID 11 (V): CB 32.158 32.158 34.468 -2.310 RESID 11 (V): H 8.824 8.824 8.883 -0.059 RESID 12 (H): N 121.364 121.364 124.257 -2.893 RESID 12 (H): HA 4.584 4.584 4.673 -0.089 RESID 12 (H): C 174.259 174.259 173.845 0.414 RESID 12 (H): CA 54.716 54.716 55.443 -0.727 RESID 12 (H): CB 29.235 29.235 30.732 -1.497 RESID 12 (H): H 8.695 8.695 8.650 0.045 RESID 13 (Q): N 125.114 125.114 119.765 5.349 RESID 13 (Q): HA 4.252 4.252 4.374 -0.122 RESID 13 (Q): C 173.589 173.589 174.718 -1.129 RESID 13 (Q): CA 54.288 54.288 54.487 -0.199 RESID 13 (Q): CB 31.221 31.221 32.410 -1.189 RESID 13 (Q): H 7.904 7.904 8.235 -0.331 RESID 14 (A): N 126.283 126.283 126.186 0.097 RESID 14 (A): HA 4.368 4.368 4.321 0.047 RESID 14 (A): C 177.484 177.484 177.449 0.035 RESID 14 (A): CA 53.116 53.116 52.688 0.428 RESID 14 (A): CB 17.813 17.813 19.502 -1.689 RESID 14 (A): H 8.227 8.227 8.418 -0.191 RESID 15 (I): N 122.416 122.416 120.635 1.781 RESID 15 (I): HA 4.136 4.136 4.182 -0.046 RESID 15 (I): C 174.433 174.433 175.940 -1.507 RESID 15 (I): CA 60.146 60.146 61.930 -1.784 RESID 15 (I): CB 38.461 38.461 39.697 -1.236 RESID 15 (I): H 7.957 7.957 8.095 -0.138 RESID 16 (S): N 124.174 124.174 122.204 1.970 RESID 16 (S): HA 4.700 4.700 4.871 -0.171 RESID 16 (S): CA 55.888 55.888 55.861 0.027 RESID 16 (S): CB 63.732 63.732 63.902 -0.170 RESID 16 (S): H 8.279 8.279 8.219 0.060 RESID 17 (P): HA 4.195 4.195 4.461 -0.266 RESID 17 (P): C 178.303 178.303 178.676 -0.373 RESID 17 (P): CA 64.841 64.841 65.088 -0.247 RESID 17 (P): CB 31.427 31.427 32.115 -0.688 RESID 18 (R): N 116.439 116.439 119.529 -3.090 RESID 18 (R): HA 4.060 4.060 4.084 -0.024 RESID 18 (R): C 179.369 179.369 178.578 0.791 RESID 18 (R): CA 58.393 58.393 59.816 -1.423 RESID 18 (R): CB 28.357 28.357 28.772 -0.415 RESID 18 (R): H 7.790 7.790 8.658 -0.868 RESID 19 (T): N 120.307 120.307 115.655 4.652 RESID 19 (T): HA 3.903 3.903 4.054 -0.151 RESID 19 (T): C 176.715 176.715 176.569 0.146 RESID 19 (T): CA 64.246 64.246 66.561 -2.315 RESID 19 (T): CB 68.944 68.944 68.189 0.755 RESID 19 (T): H 7.685 7.685 8.101 -0.416 RESID 20 (L): N 120.658 120.658 120.428 0.230 RESID 20 (L): HA 3.986 3.986 4.000 -0.014 RESID 20 (L): C 178.476 178.476 178.817 -0.341 RESID 20 (L): CA 58.388 58.388 58.267 0.121 RESID 20 (L): CB 40.658 40.658 41.031 -0.372 RESID 20 (L): H 8.049 8.049 7.498 0.551 RESID 21 (N): N 116.088 116.088 117.323 -1.235 RESID 21 (N): HA 4.221 4.221 4.415 -0.194 RESID 21 (N): C 175.673 175.673 177.216 -1.543 RESID 21 (N): CA 55.595 55.595 56.432 -0.837 RESID 21 (N): CB 40.230 40.230 39.104 1.126 RESID 21 (N): H 8.511 8.511 8.124 0.387 RESID 22 (A): N 121.676 121.676 122.907 -1.231 RESID 22 (A): HA 4.134 4.134 4.046 0.088 RESID 22 (A): C 179.741 179.741 179.577 0.164 RESID 22 (A): CA 55.459 55.459 54.919 0.540 RESID 22 (A): CB 17.944 17.944 17.988 -0.044 RESID 22 (A): H 7.699 7.699 8.428 -0.729 RESID 23 (W): N 120.427 120.427 117.905 2.522 RESID 23 (W): HA 4.656 4.656 4.262 0.394 RESID 23 (W): C 175.748 175.748 178.073 -2.325 RESID 23 (W): CA 57.803 57.803 60.251 -2.447 RESID 23 (W): CB 29.821 29.821 29.849 -0.028 RESID 23 (W): H 8.047 8.047 8.175 -0.128 RESID 24 (V): N 118.864 118.864 119.282 -0.418 RESID 24 (V): HA 3.069 3.069 3.633 -0.564 RESID 24 (V): C 178.055 178.055 178.138 -0.083 RESID 24 (V): CA 66.708 66.708 66.495 0.213 RESID 24 (V): CB 32.615 32.615 31.583 1.032 RESID 24 (V): H 8.458 8.458 7.423 1.035 RESID 25 (K): N 115.739 115.739 119.786 -4.047 RESID 25 (K): HA 3.967 3.967 4.046 -0.079 RESID 25 (K): C 178.575 178.575 179.215 -0.640 RESID 25 (K): CA 59.110 59.110 59.407 -0.297 RESID 25 (K): CB 30.272 30.272 31.496 -1.224 RESID 25 (K): H 7.628 7.628 7.943 -0.315 RESID 26 (V): N 118.900 118.900 119.696 -0.796 RESID 26 (V): HA 3.820 3.820 3.639 0.181 RESID 26 (V): C 177.236 177.236 177.409 -0.173 RESID 26 (V): CA 64.832 64.832 66.157 -1.325 RESID 26 (V): CB 30.841 30.841 31.951 -1.110 RESID 26 (V): H 7.537 7.537 7.798 -0.261 RESID 27 (V): N 119.604 119.604 117.870 1.734 RESID 27 (V): HA 2.972 2.972 3.857 -0.885 RESID 27 (V): C 179.196 179.196 177.890 1.306 RESID 27 (V): CA 65.553 65.553 65.473 0.080 RESID 27 (V): CB 30.254 30.254 31.380 -1.126 RESID 27 (V): H 7.298 7.298 7.686 -0.388 RESID 28 (E): N 119.829 119.829 120.056 -0.227 RESID 28 (E): HA 4.024 4.024 4.208 -0.184 RESID 28 (E): C 178.030 178.030 177.383 0.647 RESID 28 (E): CA 58.974 58.974 58.382 0.592 RESID 28 (E): CB 29.235 29.235 29.529 -0.294 RESID 28 (E): H 8.147 8.147 8.245 -0.098 RESID 29 (E): N 116.088 116.088 119.712 -3.624 RESID 29 (E): HA 4.135 4.135 4.260 -0.125 RESID 29 (E): C 178.427 178.427 178.067 0.360 RESID 29 (E): CA 57.645 57.645 58.025 -0.380 RESID 29 (E): CB 31.579 31.579 30.451 1.128 RESID 29 (E): H 7.864 7.864 8.043 -0.179 RESID 30 (K): N 115.033 115.033 116.955 -1.922 RESID 30 (K): HA 4.168 4.168 4.396 -0.228 RESID 30 (K): C 176.566 176.566 176.188 0.378 RESID 30 (K): CA 56.048 56.048 55.646 0.402 RESID 30 (K): CB 31.871 31.871 33.687 -1.816 RESID 30 (K): H 8.473 8.473 7.749 0.724 RESID 31 (A): N 122.614 122.614 121.057 1.557 RESID 31 (A): HA 3.836 3.836 3.914 -0.078 RESID 31 (A): C 174.036 174.036 176.434 -2.398 RESID 31 (A): CA 50.773 50.773 52.449 -1.676 RESID 31 (A): CB 17.970 17.970 17.815 0.155 RESID 31 (A): H 7.738 7.738 7.647 0.091 RESID 32 (F): N 113.865 113.865 119.545 -5.680 RESID 32 (F): HA 4.503 4.503 4.486 0.017 RESID 32 (F): C 174.507 174.507 175.926 -1.419 RESID 32 (F): CA 57.352 57.352 59.693 -2.341 RESID 32 (F): CB 37.875 37.875 39.081 -1.206 RESID 32 (F): H 7.142 7.142 7.996 -0.854 RESID 33 (S): N 114.177 114.177 114.172 0.005 RESID 33 (S): HA 4.717 4.717 4.738 -0.021 RESID 33 (S): CA 56.181 56.181 57.105 -0.924 RESID 33 (S): CB 63.210 63.210 64.444 -1.234 RESID 33 (S): H 7.142 7.142 8.023 -0.881 RESID 34 (P): HA 4.268 4.268 4.488 -0.220 RESID 34 (P): C 176.765 176.765 176.593 0.172 RESID 34 (P): CA 65.427 65.427 64.428 0.999 RESID 34 (P): CB 31.427 31.427 31.745 -0.319 RESID 35 (E): N 116.435 116.435 116.724 -0.289 RESID 35 (E): HA 4.147 4.147 4.399 -0.252 RESID 35 (E): C 179.543 179.543 177.465 2.078 RESID 35 (E): CA 59.110 59.110 57.640 1.470 RESID 35 (E): CB 29.821 29.821 29.342 0.479 RESID 35 (E): H 8.257 8.257 8.140 0.117 RESID 36 (V): N 117.143 117.143 122.067 -4.924 RESID 36 (V): HA 3.856 3.856 3.913 -0.057 RESID 36 (V): C 178.699 178.699 177.376 1.323 RESID 36 (V): CA 65.846 65.846 66.078 -0.232 RESID 36 (V): CB 31.286 31.286 31.899 -0.613 RESID 36 (V): H 8.243 8.243 7.655 0.588 RESID 37 (I): N 118.552 118.552 121.074 -2.522 RESID 37 (I): HA 3.965 3.965 3.997 -0.032 RESID 37 (I): CA 66.003 66.003 66.341 -0.338 RESID 37 (I): CB 41.537 41.537 34.789 6.748 RESID 37 (I): H 7.538 7.538 7.604 -0.066 RESID 38 (P): HA 4.446 4.446 4.362 0.084 RESID 38 (P): C 180.064 180.064 178.957 1.107 RESID 38 (P): CA 64.255 64.255 65.746 -1.490 RESID 38 (P): CB 30.254 30.254 31.258 -1.004 RESID 39 (M): N 115.427 115.427 118.644 -3.217 RESID 39 (M): HA 4.286 4.286 4.098 0.188 RESID 39 (M): C 175.624 175.624 178.401 -2.777 RESID 39 (M): CA 58.979 58.979 59.255 -0.276 RESID 39 (M): CB 32.013 32.013 32.508 -0.495 RESID 39 (M): H 7.038 7.038 7.657 -0.619 RESID 40 (F): N 121.364 121.364 118.918 2.446 RESID 40 (F): HA 4.404 4.404 4.456 -0.052 RESID 40 (F): C 178.675 178.675 177.710 0.965 RESID 40 (F): CA 61.910 61.910 60.901 1.009 RESID 40 (F): CB 43.151 43.151 38.981 4.170 RESID 40 (F): H 8.832 8.832 8.721 0.111 RESID 41 (S): N 113.865 113.865 115.770 -1.905 RESID 41 (S): HA 3.806 3.806 4.140 -0.334 RESID 41 (S): C 175.748 175.748 176.162 -0.414 RESID 41 (S): CA 62.038 62.038 61.595 0.443 RESID 41 (S): CB 61.317 61.317 63.411 -2.094 RESID 41 (S): H 8.314 8.314 8.030 0.284 RESID 42 (A): N 121.676 121.676 123.141 -1.465 RESID 42 (A): HA 4.036 4.036 4.157 -0.121 RESID 42 (A): C 180.386 180.386 180.075 0.311 RESID 42 (A): CA 55.459 55.459 54.532 0.927 RESID 42 (A): CB 17.520 17.520 18.922 -1.403 RESID 42 (A): H 7.705 7.705 7.923 -0.218 RESID 43 (L): N 116.439 116.439 118.352 -1.913 RESID 43 (L): HA 4.102 4.102 4.223 -0.121 RESID 43 (L): C 176.393 176.393 178.039 -1.646 RESID 43 (L): CA 57.217 57.217 57.002 0.215 RESID 43 (L): CB 41.829 41.829 42.358 -0.529 RESID 43 (L): H 7.791 7.791 8.063 -0.272 RESID 44 (S): N 108.865 108.865 112.945 -4.080 RESID 44 (S): HA 3.986 3.986 4.457 -0.471 RESID 44 (S): C 174.656 174.656 174.185 0.471 RESID 44 (S): CA 58.974 58.974 57.335 1.639 RESID 44 (S): CB 63.082 63.082 62.778 0.304 RESID 44 (S): H 7.054 7.054 7.645 -0.591 RESID 45 (E): N 124.801 124.801 123.147 1.654 RESID 45 (E): HA 3.977 3.977 4.114 -0.137 RESID 45 (E): C 178.079 178.079 177.081 0.998 RESID 45 (E): CA 57.806 57.806 58.191 -0.385 RESID 45 (E): CB 28.496 28.496 29.723 -1.227 RESID 45 (E): H 7.027 7.027 7.331 -0.304 RESID 46 (G): N 114.559 114.559 113.582 0.977 RESID 46 (G): C 174.011 174.011 173.991 0.020 RESID 46 (G): CA 45.344 45.344 44.774 0.570 RESID 46 (G): H 9.209 9.209 8.816 0.393 RESID 47 (A): N 119.177 119.177 124.449 -5.272 RESID 47 (A): HA 4.387 4.387 3.979 0.408 RESID 47 (A): C 178.055 178.055 175.747 2.308 RESID 47 (A): CA 52.373 52.373 52.404 -0.031 RESID 47 (A): CB 18.556 18.556 18.222 0.334 RESID 47 (A): H 7.377 7.377 7.726 -0.349 RESID 48 (T): N 109.408 109.408 114.711 -5.303 RESID 48 (T): HA 4.336 4.336 4.470 -0.134 RESID 48 (T): CA 59.560 59.560 58.329 1.231 RESID 48 (T): CB 66.221 66.221 69.290 -3.069 RESID 48 (T): H 8.681 8.681 7.903 0.778 RESID 49 (P): C 176.690 176.690 176.034 0.656 RESID 50 (Q): N 117.614 117.614 117.938 -0.324 RESID 50 (Q): HA 4.214 4.214 4.191 0.023 RESID 50 (Q): C 178.749 178.749 175.903 2.846 RESID 50 (Q): CA 58.705 58.705 58.013 0.692 RESID 50 (Q): CB 28.410 28.410 29.450 -1.040 RESID 50 (Q): H 8.129 8.129 8.201 -0.072 RESID 51 (D): N 119.604 119.604 122.597 -2.993 RESID 51 (D): HA 4.308 4.308 4.421 -0.113 RESID 51 (D): C 178.203 178.203 178.783 -0.580 RESID 51 (D): CA 57.806 57.806 57.645 0.161 RESID 51 (D): CB 42.573 42.573 40.450 2.123 RESID 51 (D): H 7.833 7.833 8.494 -0.661 RESID 52 (L): N 119.802 119.802 119.859 -0.057 RESID 52 (L): HA 4.255 4.255 4.029 0.226 RESID 52 (L): C 178.898 178.898 178.756 0.142 RESID 52 (L): CA 57.220 57.220 58.279 -1.059 RESID 52 (L): CB 41.987 41.987 41.920 0.067 RESID 52 (L): H 8.414 8.414 7.569 0.845 RESID 53 (N): N 117.846 117.846 117.087 0.759 RESID 53 (N): HA 4.650 4.650 4.513 0.137 RESID 53 (N): C 178.030 178.030 177.951 0.079 RESID 53 (N): CA 57.001 57.001 56.425 0.576 RESID 53 (N): CB 37.143 37.143 38.126 -0.983 RESID 53 (N): H 8.406 8.406 8.482 -0.076 RESID 54 (T): N 119.604 119.604 118.326 1.278 RESID 54 (T): HA 4.123 4.123 4.042 0.081 RESID 54 (T): C 178.055 178.055 176.555 1.500 RESID 54 (T): CA 66.825 66.825 66.697 0.128 RESID 54 (T): CB 68.387 68.387 69.010 -0.623 RESID 54 (T): H 8.397 8.397 8.198 0.199 RESID 55 (M): N 121.361 121.361 120.216 1.145 RESID 55 (M): HA 4.042 4.042 4.169 -0.127 RESID 55 (M): CA 60.146 60.146 59.724 0.422 RESID 55 (M): CB 32.599 32.599 33.079 -0.480 RESID 55 (M): H 8.320 8.320 8.431 -0.111 RESID 56 (L): N 120.658 120.658 115.752 4.906 RESID 56 (L): HA 4.403 4.403 4.112 0.291 RESID 56 (L): C 178.948 178.948 178.832 0.116 RESID 56 (L): CA 58.231 58.231 57.414 0.817 RESID 56 (L): CB 41.244 41.244 41.876 -0.632 RESID 56 (L): H 8.422 8.422 8.274 0.148 RESID 57 (N): N 115.427 115.427 118.113 -2.686 RESID 57 (N): HA 4.567 4.567 4.605 -0.038 RESID 57 (N): C 176.814 176.814 176.565 0.249 RESID 57 (N): CA 55.009 55.009 55.241 -0.232 RESID 57 (N): CB 38.022 38.022 38.941 -0.919 RESID 57 (N): H 8.496 8.496 7.949 0.547 RESID 58 (T): N 111.517 111.517 114.437 -2.920 RESID 58 (T): HA 4.149 4.149 4.364 -0.215 RESID 58 (T): C 174.358 174.358 175.036 -0.678 RESID 58 (T): CA 64.381 64.381 61.324 3.057 RESID 58 (T): CB 68.775 68.775 68.671 0.104 RESID 58 (T): H 7.516 7.516 7.935 -0.419 RESID 59 (V): N 119.955 119.955 119.920 0.035 RESID 59 (V): HA 3.893 3.893 3.421 0.472 RESID 59 (V): C 175.822 175.822 175.922 -0.100 RESID 59 (V): CA 62.624 62.624 62.580 0.045 RESID 59 (V): CB 30.993 30.993 31.360 -0.367 RESID 59 (V): H 7.291 7.291 7.277 0.014 RESID 60 (G): N 114.330 114.330 106.658 7.672 RESID 60 (G): CA 44.910 44.910 45.122 -0.212 RESID 60 (G): H 8.318 8.318 7.390 0.928 RESID 61 (G): N 108.705 108.705 109.171 -0.466 RESID 61 (G): C 174.706 174.706 174.151 0.555 RESID 61 (G): CA 45.496 45.496 44.739 0.757 RESID 61 (G): H 8.290 8.290 8.007 0.283 RESID 62 (H): N 118.549 118.549 117.818 0.731 RESID 62 (H): HA 4.636 4.636 4.673 -0.037 RESID 62 (H): C 175.078 175.078 175.743 -0.665 RESID 62 (H): CA 55.302 55.302 53.869 1.433 RESID 62 (H): CB 28.064 28.064 27.564 0.499 RESID 62 (H): H 8.147 8.147 8.082 0.065 RESID 63 (Q): N 119.604 119.604 123.389 -3.785 RESID 63 (Q): HA 4.184 4.184 3.895 0.289 RESID 63 (Q): C 178.352 178.352 177.021 1.331 RESID 63 (Q): CA 59.642 59.642 58.960 0.682 RESID 63 (Q): CB 28.098 28.098 27.855 0.243 RESID 63 (Q): H 8.405 8.405 8.518 -0.113 RESID 64 (A): N 121.364 121.364 122.346 -0.982 RESID 64 (A): HA 4.097 4.097 4.050 0.047 RESID 64 (A): C 180.486 180.486 179.306 1.180 RESID 64 (A): CA 54.716 54.716 54.491 0.225 RESID 64 (A): CB 17.813 17.813 17.787 0.026 RESID 64 (A): H 8.690 8.690 8.448 0.242 RESID 65 (A): N 121.676 121.676 120.410 1.266 RESID 65 (A): HA 3.938 3.938 3.814 0.124 RESID 65 (A): C 179.196 179.196 179.331 -0.135 RESID 65 (A): CA 54.288 54.288 54.184 0.104 RESID 65 (A): CB 18.399 18.399 17.784 0.615 RESID 65 (A): H 7.954 7.954 7.616 0.338 RESID 66 (M): N 116.791 116.791 118.143 -1.352 RESID 66 (M): HA 4.277 4.277 3.939 0.338 RESID 66 (M): C 178.278 178.278 178.495 -0.217 RESID 66 (M): CA 55.894 55.894 59.044 -3.150 RESID 66 (M): CB 30.284 30.284 32.208 -1.924 RESID 66 (M): H 8.238 8.238 8.038 0.200 RESID 67 (Q): N 119.955 119.955 119.050 0.905 RESID 67 (Q): HA 4.053 4.053 4.027 0.026 RESID 67 (Q): C 179.369 179.369 178.635 0.734 RESID 67 (Q): CA 58.705 58.705 58.467 0.238 RESID 67 (Q): CB 27.473 27.473 28.302 -0.829 RESID 67 (Q): H 8.395 8.395 8.411 -0.016 RESID 68 (M): N 119.955 119.955 119.208 0.747 RESID 68 (M): HA 4.198 4.198 4.143 0.055 RESID 68 (M): CA 58.393 58.393 58.334 0.059 RESID 68 (M): CB 31.443 31.443 32.348 -0.905 RESID 68 (M): H 7.684 7.684 7.832 -0.148 RESID 69 (L): N 122.926 122.926 121.268 1.658 RESID 69 (L): HA 3.820 3.820 3.975 -0.155 RESID 69 (L): C 178.303 178.303 177.654 0.649 RESID 69 (L): CA 58.817 58.817 58.259 0.558 RESID 69 (L): CB 41.244 41.244 41.273 -0.029 RESID 69 (L): H 8.385 8.385 8.148 0.237 RESID 70 (K): N 118.900 118.900 119.167 -0.267 RESID 70 (K): HA 3.968 3.968 3.827 0.141 RESID 70 (K): C 178.303 178.303 178.665 -0.362 RESID 70 (K): CA 59.402 59.402 59.840 -0.438 RESID 70 (K): CB 31.871 31.871 31.881 -0.011 RESID 70 (K): H 8.408 8.408 8.040 0.368 RESID 71 (E): N 118.549 118.549 119.142 -0.593 RESID 71 (E): HA 4.075 4.075 4.054 0.021 RESID 71 (E): C 179.344 179.344 178.835 0.509 RESID 71 (E): CA 59.110 59.110 59.528 -0.417 RESID 71 (E): CB 28.357 28.357 29.535 -1.177 RESID 71 (E): H 8.146 8.146 7.911 0.235 RESID 72 (T): N 117.494 117.494 116.041 1.453 RESID 72 (T): HA 4.019 4.019 4.205 -0.186 RESID 72 (T): C 176.789 176.789 176.949 -0.160 RESID 72 (T): CA 66.589 66.589 66.360 0.229 RESID 72 (T): CB 69.068 69.068 68.488 0.580 RESID 72 (T): H 7.792 7.792 7.947 -0.155 RESID 73 (I): N 121.364 121.364 121.117 0.247 RESID 73 (I): HA 3.542 3.542 3.325 0.217 RESID 73 (I): C 176.938 176.938 177.438 -0.500 RESID 73 (I): CA 61.390 61.390 64.845 -3.455 RESID 73 (I): CB 37.143 37.143 36.890 0.253 RESID 73 (I): H 8.314 8.314 8.435 -0.121 RESID 74 (N): N 115.739 115.739 118.669 -2.930 RESID 74 (N): HA 4.052 4.052 4.392 -0.340 RESID 74 (N): C 178.253 178.253 177.677 0.576 RESID 74 (N): CA 56.631 56.631 56.991 -0.360 RESID 74 (N): CB 37.802 37.802 38.675 -0.873 RESID 74 (N): H 8.521 8.521 8.268 0.253 RESID 75 (E): N 121.972 121.972 119.214 2.758 RESID 75 (E): HA 4.088 4.088 4.016 0.072 RESID 75 (E): C 178.724 178.724 178.564 0.160 RESID 75 (E): CA 59.110 59.110 59.388 -0.278 RESID 75 (E): CB 28.586 28.586 29.226 -0.640 RESID 75 (E): H 7.860 7.860 8.183 -0.323 RESID 76 (E): N 121.051 121.051 121.651 -0.600 RESID 76 (E): HA 4.504 4.504 4.228 0.276 RESID 76 (E): C 178.600 178.600 178.267 0.333 RESID 76 (E): CA 57.806 57.806 58.336 -0.530 RESID 76 (E): CB 30.272 30.272 28.731 1.541 RESID 76 (E): H 8.291 8.291 7.795 0.496 RESID 77 (A): N 122.614 122.614 121.206 1.408 RESID 77 (A): HA 3.822 3.822 4.299 -0.477 RESID 77 (A): C 178.724 178.724 179.696 -0.972 RESID 77 (A): CA 53.702 53.702 54.832 -1.130 RESID 77 (A): CB 16.799 16.799 18.160 -1.361 RESID 77 (A): H 8.253 8.253 7.832 0.421 RESID 78 (A): N 118.900 118.900 121.525 -2.625 RESID 78 (A): HA 4.275 4.275 4.036 0.239 RESID 78 (A): C 180.585 180.585 179.736 0.849 RESID 78 (A): CA 53.838 53.838 55.272 -1.434 RESID 78 (A): CB 18.556 18.556 18.329 0.227 RESID 78 (A): H 7.579 7.579 8.122 -0.543 RESID 79 (E): N 122.416 122.416 118.245 4.171 RESID 79 (E): HA 4.119 4.119 4.036 0.083 RESID 79 (E): C 176.268 176.268 178.716 -2.448 RESID 79 (E): CA 58.524 58.524 58.775 -0.251 RESID 79 (E): CB 28.650 28.650 29.230 -0.580 RESID 79 (E): H 7.879 7.879 8.129 -0.250 RESID 80 (W): N 122.416 122.416 122.833 -0.417 RESID 80 (W): HA 4.184 4.184 4.417 -0.233 RESID 80 (W): C 179.517 179.517 177.933 1.584 RESID 80 (W): CA 61.160 61.160 60.195 0.965 RESID 80 (W): H 8.279 8.279 8.183 0.096 RESID 81 (D): N 119.489 119.489 120.114 -0.625 RESID 81 (D): HA 4.385 4.385 4.339 0.046 RESID 81 (D): C 178.774 178.774 177.636 1.138 RESID 81 (D): CA 57.059 57.059 57.913 -0.854 RESID 81 (D): CB 40.230 40.230 40.991 -0.761 RESID 81 (D): H 8.140 8.140 8.285 -0.145 RESID 82 (R): N 119.252 119.252 118.117 1.135 RESID 82 (R): HA 3.986 3.986 4.061 -0.075 RESID 82 (R): C 178.005 178.005 177.736 0.269 RESID 82 (R): CA 58.817 58.817 58.047 0.770 RESID 82 (R): CB 30.407 30.407 30.328 0.079 RESID 82 (R): H 7.836 7.836 7.728 0.108 RESID 83 (L): N 118.239 118.239 119.873 -1.634 RESID 83 (L): HA 3.903 3.903 4.325 -0.422 RESID 83 (L): C 175.723 175.723 176.603 -0.880 RESID 83 (L): CA 55.461 55.461 56.286 -0.825 RESID 83 (L): CB 42.122 42.122 43.033 -0.911 RESID 83 (L): H 7.548 7.548 7.762 -0.214 RESID 84 (H): N 117.143 117.143 118.135 -0.992 RESID 84 (H): HA 4.717 4.717 4.733 -0.016 RESID 84 (H): CA 52.666 52.666 52.738 -0.072 RESID 84 (H): CB 26.737 26.737 29.395 -2.658 RESID 84 (H): H 7.790 7.790 7.904 -0.114 RESID 85 (P): HA 4.484 4.484 4.346 0.138 RESID 85 (P): C 177.385 177.385 175.880 1.505 RESID 85 (P): CA 63.082 63.082 62.823 0.259 RESID 85 (P): CB 31.427 31.427 31.456 -0.028 RESID 86 (V): N 120.114 120.114 124.820 -4.706 RESID 86 (V): HA 3.979 3.979 3.624 0.354 RESID 86 (V): C 176.194 176.194 176.314 -0.120 RESID 86 (V): CA 61.745 61.745 62.639 -0.894 RESID 86 (V): CB 32.164 32.164 31.384 0.780 RESID 86 (V): H 8.153 8.153 7.707 0.446 RESID 87 (H): N 124.489 124.489 128.389 -3.900 RESID 87 (H): HA 4.584 4.584 4.476 0.108 RESID 87 (H): C 174.110 174.110 175.476 -1.366 RESID 87 (H): CA 55.009 55.009 57.372 -2.363 RESID 87 (H): CB 28.357 28.357 30.529 -2.172 RESID 87 (H): H 8.904 8.904 8.689 0.215 RESID 88 (A): N 126.988 126.988 121.893 5.095 RESID 88 (A): HA 4.302 4.302 4.227 0.075 RESID 88 (A): C 177.360 177.360 176.895 0.465 RESID 88 (A): CA 51.202 51.202 53.069 -1.867 RESID 88 (A): CB 18.399 18.399 19.911 -1.512 RESID 88 (A): H 8.474 8.474 8.232 0.242 RESID 89 (G): N 108.584 108.584 106.406 2.178 RESID 89 (G): CA 44.323 44.323 45.402 -1.079 RESID 89 (G): H 8.023 8.023 8.434 -0.411 RESID 90 (P): HA 4.491 4.491 4.530 -0.039 RESID 90 (P): C 176.616 176.616 176.377 0.239 RESID 90 (P): CA 62.917 62.917 62.366 0.551 RESID 90 (P): CB 32.164 32.164 32.355 -0.191 RESID 91 (I): N 121.361 121.361 119.599 1.762 RESID 91 (I): HA 4.163 4.163 3.827 0.336 RESID 91 (I): C 175.624 175.624 176.417 -0.793 RESID 91 (I): CA 59.402 59.402 61.847 -2.445 RESID 91 (I): CB 38.608 38.608 37.862 0.746 RESID 91 (I): H 8.171 8.171 8.181 -0.010 RESID 92 (A): N 130.113 130.113 132.866 -2.753 RESID 92 (A): HA 4.451 4.451 4.862 -0.411 RESID 92 (A): CA 50.773 50.773 49.440 1.333 RESID 92 (A): CB 16.349 16.349 19.459 -3.110 RESID 92 (A): H 8.306 8.306 8.438 -0.132 RESID 93 (P): HA 4.366 4.366 4.425 -0.059 RESID 93 (P): C 178.055 178.055 177.320 0.735 RESID 93 (P): CA 63.503 63.503 64.152 -0.649 RESID 93 (P): CB 30.407 30.407 30.759 -0.352 RESID 94 (G): N 111.052 111.052 113.457 -2.405 RESID 94 (G): C 174.036 174.036 173.691 0.345 RESID 94 (G): CA 45.051 45.051 44.855 0.196 RESID 94 (G): H 8.653 8.653 8.810 -0.157 RESID 95 (Q): N 119.177 119.177 119.662 -0.485 RESID 95 (Q): HA 4.484 4.484 4.772 -0.288 RESID 95 (Q): C 175.003 175.003 175.159 -0.156 RESID 95 (Q): CA 54.289 54.289 54.757 -0.468 RESID 95 (Q): CB 27.929 27.929 31.648 -3.719 RESID 95 (Q): H 7.775 7.775 7.878 -0.103 RESID 96 (M): N 120.427 120.427 120.299 0.128 RESID 96 (M): HA 4.368 4.368 4.396 -0.028 RESID 96 (M): C 175.946 175.946 176.865 -0.919 RESID 96 (M): CA 54.289 54.289 55.642 -1.353 RESID 96 (M): CB 34.372 34.372 33.126 1.246 RESID 96 (M): H 8.408 8.408 8.645 -0.237 RESID 97 (R): N 122.926 122.926 119.896 3.030 RESID 97 (R): HA 4.456 4.456 4.072 0.384 RESID 97 (R): C 174.706 174.706 174.653 0.053 RESID 97 (R): CA 54.645 54.645 56.620 -1.975 RESID 97 (R): CB 30.272 30.272 30.913 -0.641 RESID 97 (R): H 8.694 8.694 8.370 0.324 RESID 98 (E): N 123.119 123.119 120.119 3.000 RESID 98 (E): HA 4.336 4.336 4.763 -0.427 RESID 98 (E): CA 53.838 53.838 52.426 1.412 RESID 98 (E): CB 29.082 29.082 30.324 -1.242 RESID 98 (E): H 8.695 8.695 8.319 0.376 RESID 99 (P): HA 4.190 4.190 4.385 -0.195 RESID 99 (P): C 177.186 177.186 176.313 0.873 RESID 99 (P): CA 62.489 62.489 62.644 -0.155 RESID 99 (P): CB 33.772 33.772 32.858 0.914 RESID 100 (R): N 121.713 121.713 118.797 2.916 RESID 100 (R): HA 4.725 4.725 4.604 0.121 RESID 100 (R): CA 52.959 52.959 54.369 -1.410 RESID 100 (R): CB 28.514 28.514 33.706 -5.192 RESID 100 (R): H 9.784 9.784 7.887 1.897 RESID 101 (G): N 117.130 117.130 108.979 8.151 RESID 101 (G): C 175.896 175.896 176.384 -0.488 RESID 101 (G): CA 48.427 48.427 47.723 0.704 RESID 101 (G): H 7.330 7.330 8.888 -1.558 RESID 102 (S): N 114.490 114.490 114.765 -0.275 RESID 102 (S): HA 4.117 4.117 4.261 -0.144 RESID 102 (S): C 176.715 176.715 176.074 0.641 RESID 102 (S): CA 60.867 60.867 60.940 -0.073 RESID 102 (S): CB 62.489 62.489 63.211 -0.722 RESID 102 (S): H 9.209 9.209 8.293 0.916 RESID 103 (D): N 122.768 122.768 122.205 0.563 RESID 103 (D): HA 4.351 4.351 4.507 -0.156 RESID 103 (D): C 179.667 179.667 178.961 0.706 RESID 103 (D): CA 56.634 56.634 57.477 -0.843 RESID 103 (D): CB 35.530 35.530 40.906 -5.376 RESID 103 (D): H 7.060 7.060 7.839 -0.779 RESID 104 (I): N 124.176 124.176 119.558 4.618 RESID 104 (I): HA 2.989 2.989 3.723 -0.734 RESID 104 (I): C 172.498 172.498 176.315 -3.817 RESID 104 (I): CA 63.439 63.439 64.175 -0.736 RESID 104 (I): CB 39.544 39.544 37.713 1.831 RESID 104 (I): H 7.218 7.218 8.090 -0.872 RESID 105 (A): N 111.869 111.869 118.524 -6.655 RESID 105 (A): HA 2.258 2.258 4.491 -2.233 RESID 105 (A): C 177.112 177.112 178.028 -0.916 RESID 105 (A): CA 49.599 49.599 52.224 -2.625 RESID 105 (A): CB 17.227 17.227 19.745 -2.518 RESID 105 (A): H 6.879 6.879 7.354 -0.475 RESID 106 (G): N 101.366 101.366 107.745 -6.379 RESID 106 (G): C 173.614 173.614 175.067 -1.453 RESID 106 (G): H 6.865 6.865 7.920 -1.055 RESID 107 (T): N 112.924 112.924 115.740 -2.816 RESID 107 (T): HA 4.634 4.634 4.337 0.297 RESID 107 (T): C 176.913 176.913 175.634 1.279 RESID 107 (T): CA 63.210 63.210 64.004 -0.794 RESID 107 (T): CB 69.360 69.360 69.141 0.219 RESID 107 (T): H 8.137 8.137 8.341 -0.204 RESID 108 (T): N 105.428 105.428 115.401 -9.973 RESID 108 (T): HA 4.549 4.549 4.537 0.012 RESID 108 (T): C 173.068 173.068 173.540 -0.472 RESID 108 (T): CA 60.574 60.574 61.013 -0.439 RESID 108 (T): CB 68.775 68.775 69.028 -0.253 RESID 108 (T): H 7.045 7.045 7.907 -0.862 RESID 109 (S): N 111.365 111.365 117.702 -6.337 RESID 109 (S): HA 5.165 5.165 4.466 0.699 RESID 109 (S): C 173.962 173.962 174.297 -0.335 RESID 109 (S): CA 53.252 53.252 58.078 -4.826 RESID 109 (S): CB 66.139 66.139 64.024 2.115 RESID 109 (S): H 7.040 7.040 8.028 -0.988 RESID 110 (T): N 112.221 112.221 114.565 -2.344 RESID 110 (T): HA 4.592 4.592 4.683 -0.091 RESID 110 (T): C 175.698 175.698 175.235 0.463 RESID 110 (T): CA 59.110 59.110 60.669 -1.559 RESID 110 (T): CB 70.104 70.104 71.945 -1.841 RESID 110 (T): H 8.663 8.663 8.118 0.545 RESID 111 (L): N 121.676 121.676 123.998 -2.322 RESID 111 (L): HA 4.009 4.009 3.916 0.093 RESID 111 (L): C 177.881 177.881 178.786 -0.905 RESID 111 (L): CA 57.938 57.938 59.593 -1.655 RESID 111 (L): CB 40.591 40.591 41.901 -1.310 RESID 111 (L): H 8.697 8.697 8.878 -0.181 RESID 112 (Q): N 114.490 114.490 117.906 -3.416 RESID 112 (Q): HA 3.853 3.853 4.042 -0.189 RESID 112 (Q): C 179.394 179.394 177.832 1.562 RESID 112 (Q): CA 59.565 59.565 58.743 0.822 RESID 112 (Q): CB 27.910 27.910 27.821 0.089 RESID 112 (Q): H 8.089 8.089 8.543 -0.454 RESID 113 (E): N 119.877 119.877 121.336 -1.459 RESID 113 (E): HA 3.323 3.323 3.970 -0.647 RESID 113 (E): C 177.059 177.059 178.662 -1.603 RESID 113 (E): H 7.680 7.680 8.341 -0.661 RESID 114 (Q): N 116.439 116.439 119.633 -3.194 RESID 114 (Q): HA 4.207 4.207 4.052 0.155 RESID 114 (Q): C 178.749 178.749 178.358 0.391 RESID 114 (Q): CA 58.974 58.974 59.212 -0.237 RESID 114 (Q): CB 29.528 29.528 28.541 0.987 RESID 114 (Q): H 7.804 7.804 8.397 -0.593 RESID 115 (I): N 117.302 117.302 119.146 -1.844 RESID 115 (I): HA 3.919 3.919 3.790 0.129 RESID 115 (I): C 179.468 179.468 178.100 1.368 RESID 115 (I): CA 62.489 62.489 64.863 -2.374 RESID 115 (I): CB 37.729 37.729 37.331 0.398 RESID 115 (I): H 8.498 8.498 8.357 0.141 RESID 116 (G): N 119.604 119.604 107.796 11.808 RESID 116 (G): C 175.946 175.946 176.096 -0.150 RESID 116 (G): CA 48.430 48.430 47.040 1.390 RESID 116 (G): H 8.169 8.169 8.252 -0.083 RESID 117 (W): N 121.361 121.361 124.053 -2.692 RESID 117 (W): HA 4.435 4.435 4.478 -0.043 RESID 117 (W): C 178.848 178.848 178.896 -0.048 RESID 117 (W): CA 62.496 62.496 59.511 2.985 RESID 117 (W): CB 27.323 27.323 29.429 -2.106 RESID 117 (W): H 8.273 8.273 8.233 0.040 RESID 118 (M): N 116.439 116.439 119.005 -2.566 RESID 118 (M): HA 4.051 4.051 3.937 0.114 RESID 118 (M): C 177.286 177.286 177.725 -0.439 RESID 118 (M): CA 59.565 59.565 59.212 0.353 RESID 118 (M): CB 29.668 29.668 32.772 -3.104 RESID 118 (M): H 8.514 8.514 8.236 0.278 RESID 119 (T): N 103.866 103.866 108.613 -4.747 RESID 119 (T): HA 4.616 4.616 4.180 0.436 RESID 119 (T): C 173.565 173.565 175.296 -1.731 RESID 119 (T): CA 60.574 60.574 64.055 -3.481 RESID 119 (T): CB 69.946 69.946 68.943 1.003 RESID 119 (T): H 7.817 7.817 8.033 -0.216 RESID 120 (H): N 123.205 123.205 121.315 1.890 RESID 120 (H): HA 4.285 4.285 4.631 -0.346 RESID 120 (H): C 171.878 171.878 173.862 -1.984 RESID 120 (H): CA 56.634 56.634 55.295 1.339 RESID 120 (H): H 7.052 7.052 7.617 -0.565 RESID 121 (N): N 119.955 119.955 120.651 -0.696 RESID 121 (N): HA 5.079 5.079 4.887 0.192 RESID 121 (N): CA 48.859 48.859 51.617 -2.758 RESID 121 (N): CB 39.193 39.193 38.626 0.567 RESID 121 (N): H 7.538 7.538 8.492 -0.954 RESID 122 (P): CB 33.096 33.096 31.141 1.955 RESID 123 (P): HA 4.539 4.539 4.313 0.226 RESID 123 (P): C 176.070 176.070 175.491 0.579 RESID 123 (P): CA 63.668 63.668 63.232 0.436 RESID 123 (P): CB 31.427 31.427 30.851 0.576 RESID 124 (I): N 122.416 122.416 124.989 -2.573 RESID 124 (I): HA 4.185 4.185 4.186 -0.001 RESID 124 (I): CA 59.110 59.110 57.619 1.491 RESID 124 (I): CB 39.193 39.193 37.794 1.399 RESID 124 (I): H 8.276 8.276 7.327 0.949 RESID 125 (P): HA 4.335 4.335 4.377 -0.042 RESID 125 (P): C 176.614 176.614 177.621 -1.007 RESID 125 (P): CA 61.910 61.910 62.378 -0.468 RESID 125 (P): CB 34.358 34.358 31.887 2.471 RESID 126 (V): N 115.115 115.115 119.129 -4.014 RESID 126 (V): HA 3.492 3.492 4.107 -0.615 RESID 126 (V): C 176.393 176.393 176.759 -0.366 RESID 126 (V): CA 64.246 64.246 63.826 0.420 RESID 126 (V): CB 29.668 29.668 31.689 -2.021 RESID 126 (V): H 8.987 8.987 8.286 0.701 RESID 127 (G): N 106.990 106.990 108.232 -1.242 RESID 127 (G): CA 46.516 46.516 46.621 -0.105 RESID 127 (G): H 7.916 7.916 8.255 -0.339 RESID 128 (E): N 121.676 121.676 121.401 0.275 RESID 128 (E): HA 4.002 4.002 3.875 0.127 RESID 128 (E): C 179.444 179.444 178.880 0.564 RESID 128 (E): CA 58.817 58.817 59.291 -0.474 RESID 128 (E): CB 29.082 29.082 29.378 -0.296 RESID 128 (E): H 7.403 7.403 8.335 -0.932 RESID 129 (I): N 121.010 121.010 115.626 5.384 RESID 129 (I): HA 3.188 3.188 3.241 -0.053 RESID 129 (I): C 175.971 175.971 176.900 -0.929 RESID 129 (I): CA 65.846 65.846 64.018 1.828 RESID 129 (I): CB 39.058 39.058 36.890 2.168 RESID 129 (I): H 8.152 8.152 7.199 0.953 RESID 130 (Y): N 116.364 116.364 122.292 -5.928 RESID 130 (Y): HA 3.623 3.623 3.992 -0.369 RESID 130 (Y): C 178.526 178.526 177.217 1.309 RESID 130 (Y): H 7.470 7.470 7.280 0.190 RESID 131 (K): N 116.791 116.791 118.502 -1.711 RESID 131 (K): HA 3.678 3.678 3.882 -0.204 RESID 131 (K): C 177.608 177.608 178.982 -1.374 RESID 131 (K): CA 60.731 60.731 59.636 1.095 RESID 131 (K): CB 31.871 31.871 31.541 0.330 RESID 131 (K): H 7.896 7.896 8.649 -0.753 RESID 132 (R): N 117.302 117.302 120.091 -2.789 RESID 132 (R): HA 4.102 4.102 3.991 0.111 RESID 132 (R): CA 58.388 58.388 59.213 -0.825 RESID 132 (R): CB 28.943 28.943 30.059 -1.116 RESID 132 (R): H 7.443 7.443 7.580 -0.137 RESID 133 (W): N 121.361 121.361 119.770 1.591 RESID 133 (W): HA 4.670 4.670 4.408 0.262 RESID 133 (W): C 178.129 178.129 178.872 -0.743 RESID 133 (W): CA 59.110 59.110 58.997 0.113 RESID 133 (W): CB 27.929 27.929 28.806 -0.877 RESID 133 (W): H 8.062 8.062 7.973 0.089 RESID 134 (I): N 119.252 119.252 119.153 0.099 RESID 134 (I): HA 3.542 3.542 3.390 0.152 RESID 134 (I): C 178.129 178.129 178.135 -0.006 RESID 134 (I): CA 65.553 65.553 65.676 -0.123 RESID 134 (I): CB 37.875 37.875 37.427 0.448 RESID 134 (I): H 8.416 8.416 8.531 -0.115 RESID 135 (I): N 121.051 121.051 119.417 1.634 RESID 135 (I): HA 3.471 3.471 3.712 -0.241 RESID 135 (I): C 178.625 178.625 178.148 0.477 RESID 135 (I): CA 65.418 65.418 63.652 1.766 RESID 135 (I): CB 38.472 38.472 36.872 1.600 RESID 135 (I): H 8.681 8.681 7.917 0.764 RESID 136 (L): N 121.715 121.715 121.281 0.434 RESID 136 (L): HA 4.254 4.254 3.926 0.328 RESID 136 (L): C 180.560 180.560 179.092 1.468 RESID 136 (L): CA 58.817 58.817 58.767 0.050 RESID 136 (L): CB 41.244 41.244 41.488 -0.244 RESID 136 (L): H 8.291 8.291 8.299 -0.008 RESID 137 (G): N 107.650 107.650 106.123 1.527 RESID 137 (G): C 175.351 175.351 175.718 -0.367 RESID 137 (G): CA 44.916 44.916 47.134 -2.218 RESID 137 (G): H 8.020 8.020 8.219 -0.199 RESID 138 (L): N 121.051 121.051 122.878 -1.827 RESID 138 (L): HA 3.936 3.936 3.864 0.072 RESID 138 (L): C 178.699 178.699 178.486 0.213 RESID 138 (L): CA 58.974 58.974 57.583 1.391 RESID 138 (L): CB 41.355 41.355 41.700 -0.345 RESID 138 (L): H 9.388 9.388 7.791 1.597 RESID 139 (N): N 115.739 115.739 117.329 -1.590 RESID 139 (N): HA 4.372 4.372 4.358 0.014 RESID 139 (N): C 177.583 177.583 177.686 -0.103 RESID 139 (N): CA 57.645 57.645 56.640 1.005 RESID 139 (N): CB 38.388 38.388 38.400 -0.012 RESID 139 (N): H 8.476 8.476 8.167 0.309 RESID 140 (K): N 119.252 119.252 120.949 -1.697 RESID 140 (K): HA 4.096 4.096 4.001 0.095 RESID 140 (K): C 177.558 177.558 178.901 -1.343 RESID 140 (K): CA 59.565 59.565 59.467 0.098 RESID 140 (K): CB 32.599 32.599 32.555 0.044 RESID 140 (K): H 7.523 7.523 7.517 0.006 RESID 141 (I): N 120.307 120.307 120.398 -0.091 RESID 141 (I): HA 3.753 3.753 3.548 0.205 RESID 141 (I): C 178.055 178.055 177.623 0.432 RESID 141 (I): CA 65.854 65.854 65.479 0.375 RESID 141 (I): CB 37.887 37.887 37.877 0.010 RESID 141 (I): H 7.690 7.690 8.227 -0.537 RESID 142 (V): N 118.900 118.900 118.254 0.646 RESID 142 (V): HA 3.964 3.964 2.786 1.178 RESID 142 (V): C 178.179 178.179 177.571 0.608 RESID 142 (V): CA 64.862 64.862 65.692 -0.830 RESID 142 (V): CB 31.579 31.579 31.622 -0.043 RESID 142 (V): H 8.565 8.565 7.832 0.733 RESID 143 (R): N 117.846 117.846 119.351 -1.505 RESID 143 (R): HA 4.133 4.133 4.152 -0.019 RESID 143 (R): C 178.699 178.699 178.922 -0.223 RESID 143 (R): CA 58.393 58.393 58.515 -0.122 RESID 143 (R): H 7.442 7.442 7.677 -0.235 RESID 144 (M): N 117.846 117.846 118.941 -1.095 RESID 144 (M): HA 4.177 4.177 4.045 0.132 RESID 144 (M): C 176.715 176.715 176.303 0.412 RESID 144 (M): CA 57.059 57.059 59.173 -2.115 RESID 144 (M): CB 32.599 32.599 33.092 -0.493 RESID 144 (M): H 7.772 7.772 7.446 0.326 RESID 145 (Y): N 116.989 116.989 109.940 7.049 RESID 145 (Y): HA 4.567 4.567 4.773 -0.206 RESID 145 (Y): C 175.673 175.673 175.063 0.610 RESID 145 (Y): CA 57.806 57.806 54.709 3.097 RESID 145 (Y): CB 38.461 38.461 37.430 1.031 RESID 145 (Y): H 7.903 7.903 6.888 1.014 RESID 146 (S): N 117.315 117.315 116.802 0.513 RESID 146 (S): HA 4.753 4.753 4.976 -0.223 RESID 146 (S): CA 55.888 55.888 54.986 0.902 RESID 146 (S): CB 63.503 63.503 64.451 -0.948 RESID 146 (S): H 7.782 7.782 7.430 0.352 RESID 147 (P): HA 4.112 4.112 4.490 -0.378 RESID 147 (P): C 177.360 177.360 178.115 -0.755 RESID 147 (P): CA 62.489 62.489 63.945 -1.456 RESID 147 (P): CB 31.142 31.142 32.057 -0.915 RESID 148 (T): N 114.330 114.330 111.262 3.068 RESID 148 (T): HA 4.215 4.215 4.157 0.058 RESID 148 (T): C 174.234 174.234 176.529 -2.295 RESID 148 (T): CA 61.910 61.910 64.670 -2.760 RESID 148 (T): CB 68.944 68.944 67.738 1.206 RESID 148 (T): H 8.090 8.090 8.144 -0.054 RESID 149 (S): N 116.989 116.989 118.179 -1.190 RESID 149 (S): HA 4.455 4.455 4.226 0.229 RESID 149 (S): C 178.575 178.575 176.073 2.502 RESID 149 (S): CA 57.499 57.499 60.992 -3.493 RESID 149 (S): CB 64.089 64.089 62.360 1.729 RESID 149 (S): H 8.250 8.250 7.677 0.573 RESID 150 (I): N 122.301 122.301 122.240 0.061 RESID 150 (I): HA 4.074 4.074 3.587 0.487 RESID 150 (I): C 178.451 178.451 177.647 0.804 RESID 150 (I): CA 60.867 60.867 64.499 -3.632 RESID 150 (I): CB 40.220 40.220 37.280 2.940 RESID 150 (I): H 7.877 7.877 7.419 0.458 RESID 151 (L): N 118.864 118.864 115.730 3.134 RESID 151 (L): HA 3.853 3.853 4.121 -0.268 RESID 151 (L): C 177.608 177.608 176.954 0.654 RESID 151 (L): CA 57.217 57.217 57.207 0.010 RESID 151 (L): CB 40.788 40.788 40.583 0.205 RESID 151 (L): H 7.544 7.544 7.603 -0.059 RESID 152 (D): N 115.736 115.736 117.939 -2.203 RESID 152 (D): HA 4.624 4.624 4.576 0.048 RESID 152 (D): C 175.772 175.772 176.859 -1.087 RESID 152 (D): CA 53.252 53.252 54.514 -1.262 RESID 152 (D): CB 40.410 40.410 41.523 -1.113 RESID 152 (D): H 7.610 7.610 8.083 -0.473 RESID 153 (I): N 121.699 121.699 121.245 0.454 RESID 153 (I): HA 4.151 4.151 4.141 0.010 RESID 153 (I): C 173.713 173.713 175.263 -1.550 RESID 153 (I): CA 59.402 59.402 60.401 -1.000 RESID 153 (I): CB 35.093 35.093 34.698 0.395 RESID 153 (I): H 7.406 7.406 7.445 -0.039 RESID 154 (R): N 124.877 124.877 125.682 -0.805 RESID 154 (R): HA 4.750 4.750 4.737 0.013 RESID 154 (R): C 175.723 175.723 175.473 0.250 RESID 154 (R): CA 53.838 53.838 54.965 -1.127 RESID 154 (R): CB 30.272 30.272 33.150 -2.878 RESID 154 (R): H 8.193 8.193 7.921 0.272 RESID 155 (Q): N 126.363 126.363 124.926 1.437 RESID 155 (Q): HA 3.720 3.720 3.965 -0.245 RESID 155 (Q): C 177.037 177.037 175.686 1.351 RESID 155 (Q): CA 54.875 54.875 54.457 0.418 RESID 155 (Q): CB 26.151 26.151 28.901 -2.750 RESID 155 (Q): H 7.647 7.647 8.254 -0.607 RESID 156 (G): N 116.439 116.439 116.090 0.349 RESID 156 (G): CA 44.465 44.465 44.119 0.346 RESID 156 (G): H 9.772 9.772 8.501 1.271 RESID 157 (P): HA 4.372 4.372 4.361 0.011 RESID 157 (P): C 178.551 178.551 177.247 1.304 RESID 157 (P): CA 64.832 64.832 64.119 0.713 RESID 157 (P): CB 30.857 30.857 32.245 -1.388 RESID 158 (K): N 116.364 116.364 117.999 -1.635 RESID 158 (K): HA 4.277 4.277 4.403 -0.126 RESID 158 (K): C 175.499 175.499 175.871 -0.372 RESID 158 (K): CA 54.423 54.423 55.555 -1.132 RESID 158 (K): CB 31.427 31.427 32.320 -0.893 RESID 158 (K): H 8.511 8.511 8.239 0.272 RESID 159 (E): N 125.580 125.580 120.794 4.786 RESID 159 (E): HA 4.537 4.537 4.516 0.021 RESID 159 (E): CA 54.874 54.874 54.074 0.800 RESID 159 (E): CB 30.993 30.993 30.276 0.717 RESID 159 (E): H 6.922 6.922 7.696 -0.774 RESID 160 (P): HA 4.556 4.556 4.562 -0.006 RESID 160 (P): C 177.410 177.410 176.779 0.631 RESID 161 (F): N 128.041 128.041 128.119 -0.078 RESID 161 (F): HA 4.381 4.381 4.305 0.076 RESID 161 (F): C 176.740 176.740 177.026 -0.286 RESID 161 (F): CA 61.910 61.910 60.247 1.663 RESID 161 (F): CB 38.608 38.608 39.617 -1.009 RESID 161 (F): H 9.424 9.424 9.059 0.365 RESID 162 (R): N 115.115 115.115 120.698 -5.583 RESID 162 (R): HA 3.711 3.711 3.956 -0.245 RESID 162 (R): C 177.162 177.162 178.221 -1.059 RESID 162 (R): CA 59.695 59.695 60.263 -0.568 RESID 162 (R): CB 29.646 29.646 29.479 0.167 RESID 162 (R): H 8.989 8.989 8.585 0.404 RESID 163 (D): N 118.239 118.239 116.585 1.654 RESID 163 (D): HA 4.302 4.302 4.404 -0.102 RESID 163 (D): C 178.055 178.055 178.082 -0.027 RESID 163 (D): CA 56.474 56.474 57.546 -1.072 RESID 163 (D): CB 39.644 39.644 40.612 -0.968 RESID 163 (D): H 6.863 6.863 8.550 -1.687 RESID 164 (Y): N 124.174 124.174 121.399 2.775 RESID 164 (Y): HA 4.455 4.455 4.101 0.354 RESID 164 (Y): C 177.459 177.459 177.441 0.018 RESID 164 (Y): CA 57.217 57.217 61.366 -4.149 RESID 164 (Y): CB 37.729 37.729 38.566 -0.837 RESID 164 (Y): H 7.469 7.469 7.861 -0.392 RESID 165 (V): N 119.955 119.955 118.027 1.928 RESID 165 (V): HA 2.690 2.690 3.102 -0.412 RESID 165 (V): C 177.658 177.658 177.545 0.113 RESID 165 (V): CA 66.013 66.013 66.716 -0.703 RESID 165 (V): CB 30.857 30.857 30.574 0.283 RESID 165 (V): H 8.153 8.153 8.243 -0.090 RESID 166 (D): N 117.302 117.302 120.062 -2.760 RESID 166 (D): HA 4.389 4.389 3.876 0.513 RESID 166 (D): C 176.219 176.219 178.259 -2.040 RESID 166 (D): CA 57.220 57.220 57.635 -0.415 RESID 166 (D): CB 40.220 40.220 40.814 -0.594 RESID 166 (D): H 7.444 7.444 7.683 -0.239 RESID 167 (R): N 119.489 119.489 117.977 1.512 RESID 167 (R): HA 4.114 4.114 3.928 0.186 RESID 167 (R): C 176.293 176.293 178.502 -2.209 RESID 167 (R): CA 59.402 59.402 57.965 1.437 RESID 167 (R): CB 30.114 30.114 29.923 0.191 RESID 167 (R): H 7.845 7.845 7.474 0.371 RESID 168 (F): N 123.864 123.864 122.684 1.180 RESID 168 (F): HA 3.804 3.804 3.898 -0.094 RESID 168 (F): C 177.087 177.087 176.685 0.402 RESID 168 (F): CA 61.453 61.453 61.432 0.021 RESID 168 (F): CB 36.715 36.715 38.691 -1.976 RESID 168 (F): H 8.912 8.912 7.275 1.637 RESID 169 (Y): N 116.052 116.052 115.963 0.089 RESID 169 (Y): HA 4.033 4.033 4.312 -0.279 RESID 169 (Y): C 175.673 175.673 177.549 -1.876 RESID 169 (Y): CA 61.317 61.317 59.160 2.157 RESID 169 (Y): CB 36.703 36.703 37.135 -0.432 RESID 169 (Y): H 8.517 8.517 7.724 0.793 RESID 170 (K): N 121.676 121.676 120.713 0.963 RESID 170 (K): HA 3.978 3.978 4.036 -0.058 RESID 170 (K): C 176.219 176.219 178.748 -2.529 RESID 170 (K): CA 59.695 59.695 59.714 -0.019 RESID 170 (K): CB 31.871 31.871 31.883 -0.012 RESID 170 (K): H 8.295 8.295 7.174 1.121 RESID 171 (T): N 116.791 116.791 115.731 1.060 RESID 171 (T): HA 3.951 3.951 3.995 -0.044 RESID 171 (T): C 179.096 179.096 176.171 2.925 RESID 171 (T): CA 66.432 66.432 66.460 -0.028 RESID 171 (T): CB 67.896 67.896 68.652 -0.756 RESID 171 (T): H 7.607 7.607 7.694 -0.087 RESID 172 (L): N 122.768 122.768 122.164 0.604 RESID 172 (L): HA 3.820 3.820 4.189 -0.369 RESID 172 (L): C 176.913 176.913 178.558 -1.645 RESID 172 (L): CA 57.352 57.352 57.767 -0.414 RESID 172 (L): CB 41.537 41.537 41.950 -0.413 RESID 172 (L): H 7.874 7.874 7.382 0.492 RESID 173 (R): N 116.663 116.663 119.109 -2.446 RESID 173 (R): HA 4.135 4.135 4.107 0.028 RESID 173 (R): C 178.055 178.055 178.311 -0.256 RESID 173 (R): CA 57.645 57.645 58.781 -1.136 RESID 173 (R): CB 29.235 29.235 30.339 -1.104 RESID 173 (R): H 7.899 7.899 8.408 -0.509 RESID 174 (A): N 121.051 121.051 119.590 1.461 RESID 174 (A): HA 4.210 4.210 4.061 0.149 RESID 174 (A): C 175.648 175.648 177.747 -2.099 RESID 174 (A): CA 52.959 52.959 53.973 -1.014 RESID 174 (A): CB 17.520 17.520 18.613 -1.093 RESID 174 (A): H 7.520 7.520 7.606 -0.086 RESID 175 (E): N 117.846 117.846 118.084 -0.238 RESID 175 (E): HA 4.239 4.239 4.336 -0.097 RESID 175 (E): C 176.765 176.765 176.489 0.276 RESID 175 (E): CA 55.888 55.888 54.842 1.046 RESID 175 (E): CB 29.082 29.082 30.163 -1.081 RESID 175 (E): H 7.782 7.782 7.509 0.273 RESID 176 (Q): N 118.239 118.239 119.554 -1.315 RESID 176 (Q): HA 4.163 4.163 4.230 -0.067 RESID 176 (Q): C 178.551 178.551 174.600 3.951 RESID 176 (Q): CA 55.595 55.595 56.238 -0.643 RESID 176 (Q): CB 27.982 27.982 27.625 0.357 RESID 176 (Q): H 8.089 8.089 8.566 -0.477 RESID 177 (A): N 122.768 122.768 126.953 -4.185 RESID 177 (A): HA 4.285 4.285 4.628 -0.343 RESID 177 (A): C 176.616 176.616 175.930 0.686 RESID 177 (A): CA 53.720 53.720 52.546 1.174 RESID 177 (A): CB 17.944 17.944 20.367 -2.424 RESID 177 (A): H 7.859 7.859 7.925 -0.066 RESID 178 (S): N 114.490 114.490 117.303 -2.813 RESID 178 (S): HA 4.356 4.356 4.584 -0.228 RESID 178 (S): C 174.706 174.706 174.306 0.400 RESID 178 (S): CA 57.645 57.645 58.904 -1.259 RESID 178 (S): CB 63.796 63.796 62.967 0.829 RESID 178 (S): H 8.086 8.086 8.722 -0.636 RESID 179 (Q): N 120.739 120.739 121.407 -0.668 RESID 179 (Q): HA 4.135 4.135 4.446 -0.311 RESID 179 (Q): C 177.286 177.286 175.220 2.066 RESID 179 (Q): CA 56.474 56.474 56.113 0.361 RESID 179 (Q): CB 28.064 28.064 29.275 -1.211 RESID 179 (Q): H 8.469 8.469 8.244 0.225 RESID 180 (E): N 118.864 118.864 120.568 -1.704 RESID 180 (E): HA 4.199 4.199 4.531 -0.332 RESID 180 (E): C 177.583 177.583 174.962 2.621 RESID 180 (E): CA 57.059 57.059 56.366 0.693 RESID 180 (E): CB 28.650 28.650 30.708 -2.058 RESID 180 (E): H 8.387 8.387 8.095 0.292 RESID 181 (V): N 120.114 120.114 122.291 -2.177 RESID 181 (V): HA 3.917 3.917 4.268 -0.351 RESID 181 (V): C 178.228 178.228 176.791 1.437 RESID 181 (V): CA 62.917 62.917 63.090 -0.173 RESID 181 (V): CB 31.647 31.647 33.015 -1.368 RESID 181 (V): H 7.685 7.685 8.163 -0.478 RESID 182 (K): N 118.552 118.552 120.276 -1.724 RESID 182 (K): HA 4.129 4.129 4.045 0.084 RESID 182 (K): C 177.930 177.930 176.852 1.078 RESID 182 (K): CA 56.766 56.766 58.663 -1.897 RESID 182 (K): CB 31.579 31.579 31.330 0.249 RESID 182 (K): H 8.447 8.447 8.456 -0.009 RESID 183 (N): N 118.864 118.864 116.981 1.883 RESID 183 (N): HA 4.670 4.670 4.511 0.159 RESID 183 (N): C 178.327 178.327 175.272 3.055 RESID 183 (N): CA 53.545 53.545 55.602 -2.057 RESID 183 (N): CB 37.729 37.729 38.376 -0.646 RESID 183 (N): H 8.464 8.464 8.316 0.148 RESID 184 (A): N 122.301 122.301 118.008 4.293 RESID 184 (A): HA 4.187 4.187 4.517 -0.330 RESID 184 (A): C 175.896 175.896 177.563 -1.667 RESID 184 (A): CA 52.666 52.666 53.102 -0.436 RESID 184 (A): CB 17.520 17.520 18.975 -1.455 RESID 184 (A): H 8.087 8.087 7.584 0.503 RESID 185 (A): N 121.989 121.989 123.908 -1.919 RESID 185 (A): HA 4.295 4.295 4.075 0.220 RESID 185 (A): C 176.070 176.070 179.594 -3.524 RESID 185 (A): CA 52.959 52.959 55.567 -2.608 RESID 185 (A): CB 17.227 17.227 18.378 -1.151 RESID 185 (A): H 8.254 8.254 8.392 -0.138 RESID 186 (T): N 114.177 114.177 113.097 1.080 RESID 186 (T): HA 3.932 3.932 4.271 -0.339 RESID 186 (T): C 180.064 180.064 176.565 3.499 RESID 186 (T): CA 64.246 64.246 65.984 -1.738 RESID 186 (T): CB 68.482 68.482 68.504 -0.022 RESID 186 (T): H 8.093 8.093 8.408 -0.315 RESID 187 (E): N 118.864 118.864 122.484 -3.620 RESID 187 (E): HA 4.037 4.037 3.940 0.097 RESID 187 (E): C 177.831 177.831 178.877 -1.046 RESID 187 (E): CA 58.524 58.524 60.502 -1.978 RESID 187 (E): CB 28.064 28.064 28.881 -0.817 RESID 187 (E): H 8.398 8.398 8.535 -0.137 RESID 188 (T): N 111.677 111.677 116.502 -4.825 RESID 188 (T): HA 3.956 3.956 4.062 -0.106 RESID 188 (T): C 176.268 176.268 176.588 -0.320 RESID 188 (T): CA 64.381 64.381 66.743 -2.362 RESID 188 (T): CB 68.482 68.482 68.772 -0.290 RESID 188 (T): H 7.636 7.636 8.564 -0.928 RESID 189 (L): N 122.301 122.301 121.986 0.315 RESID 189 (L): HA 4.105 4.105 4.225 -0.120 RESID 189 (L): C 177.261 177.261 178.773 -1.512 RESID 189 (L): CA 56.766 56.766 58.097 -1.331 RESID 189 (L): CB 41.829 41.829 41.451 0.378 RESID 189 (L): H 7.878 7.878 7.529 0.349 RESID 190 (L): N 119.489 119.489 121.172 -1.683 RESID 190 (L): HA 3.521 3.521 3.433 0.088 RESID 190 (L): C 177.583 177.583 179.227 -1.644 RESID 190 (L): CA 57.220 57.220 57.247 -0.027 RESID 190 (L): CB 41.392 41.392 41.543 -0.151 RESID 190 (L): H 7.512 7.512 8.326 -0.814 RESID 191 (V): N 116.364 116.364 117.872 -1.508 RESID 191 (V): HA 3.604 3.604 3.682 -0.078 RESID 191 (V): C 177.286 177.286 177.677 -0.391 RESID 191 (V): CA 66.013 66.013 66.035 -0.022 RESID 191 (V): CB 31.286 31.286 31.646 -0.360 RESID 191 (V): H 7.480 7.480 8.350 -0.870 RESID 192 (Q): N 116.403 116.403 117.281 -0.878 RESID 192 (Q): HA 3.831 3.831 4.182 -0.351 RESID 192 (Q): C 177.534 177.534 177.754 -0.220 RESID 192 (Q): CA 58.974 58.974 58.021 0.953 RESID 192 (Q): CB 30.857 30.857 28.992 1.865 RESID 192 (Q): H 7.765 7.765 7.827 -0.062 RESID 193 (N): N 115.115 115.115 117.132 -2.017 RESID 193 (N): HA 4.827 4.827 4.677 0.150 RESID 193 (N): C 181.379 181.379 175.211 6.168 RESID 193 (N): CA 52.080 52.080 54.942 -2.862 RESID 193 (N): CB 37.729 37.729 39.526 -1.797 RESID 193 (N): H 7.768 7.768 8.180 -0.412 RESID 194 (A): N 124.176 124.176 122.018 2.158 RESID 194 (A): HA 4.270 4.270 4.329 -0.059 RESID 194 (A): C 175.648 175.648 176.172 -0.524 RESID 194 (A): CA 51.202 51.202 52.026 -0.825 RESID 194 (A): CB 18.556 18.556 19.703 -1.147 RESID 194 (A): H 7.217 7.217 7.591 -0.374 RESID 195 (N): N 119.177 119.177 117.094 2.083 RESID 195 (N): HA 4.534 4.534 4.446 0.088 RESID 195 (N): CA 50.909 50.909 51.578 -0.669 RESID 195 (N): CB 34.800 34.800 37.135 -2.335 RESID 195 (N): H 8.992 8.992 8.178 0.814 RESID 196 (P): HA 4.269 4.269 4.199 0.070 RESID 196 (P): C 178.824 178.824 178.531 0.293 RESID 196 (P): CA 65.553 65.553 65.549 0.004 RESID 196 (P): CB 31.579 31.579 32.038 -0.459 RESID 197 (D): N 114.802 114.802 118.803 -4.001 RESID 197 (D): HA 4.292 4.292 4.309 -0.017 RESID 197 (D): C 179.022 179.022 177.864 1.158 RESID 197 (D): CA 56.307 56.307 58.490 -2.183 RESID 197 (D): CB 40.806 40.806 40.373 0.433 RESID 197 (D): H 7.623 7.623 8.400 -0.777 RESID 198 (C): N 115.739 115.739 117.735 -1.996 RESID 198 (C): HA 4.243 4.243 3.954 0.289 RESID 198 (C): C 176.343 176.343 176.366 -0.023 RESID 198 (C): CA 62.917 62.917 61.557 1.360 RESID 198 (C): CB 27.323 27.323 26.900 0.423 RESID 198 (C): H 8.469 8.469 7.679 0.790 RESID 199 (K): N 121.051 121.051 120.016 1.035 RESID 199 (K): HA 4.202 4.202 3.894 0.308 RESID 199 (K): C 176.616 176.616 178.955 -2.339 RESID 199 (K): CA 59.560 59.560 60.479 -0.919 RESID 199 (K): CB 31.579 31.579 31.893 -0.314 RESID 199 (K): H 9.401 9.401 7.436 1.965 RESID 200 (T): N 112.302 112.302 115.402 -3.100 RESID 200 (T): HA 3.728 3.728 4.015 -0.287 RESID 200 (T): C 176.318 176.318 176.832 -0.514 RESID 200 (T): CA 66.139 66.139 66.717 -0.578 RESID 200 (T): CB 68.189 68.189 68.743 -0.554 RESID 200 (T): H 7.512 7.512 7.897 -0.385 RESID 201 (I): N 121.676 121.676 120.726 0.950 RESID 201 (I): HA 3.587 3.587 3.804 -0.217 RESID 201 (I): C 177.261 177.261 177.375 -0.114 RESID 201 (I): CA 64.246 64.246 64.144 0.102 RESID 201 (I): CB 37.143 37.143 37.615 -0.472 RESID 201 (I): H 6.704 6.704 7.131 -0.427 RESID 202 (L): N 118.239 118.239 121.543 -3.304 RESID 202 (L): HA 3.682 3.682 4.003 -0.321 RESID 202 (L): C 178.228 178.228 178.560 -0.332 RESID 202 (L): CA 56.766 56.766 58.107 -1.341 RESID 202 (L): CB 41.829 41.829 40.960 0.869 RESID 202 (L): H 8.421 8.421 8.433 -0.012 RESID 203 (K): N 118.425 118.425 118.972 -0.547 RESID 203 (K): HA 3.936 3.936 4.033 -0.097 RESID 203 (K): C 178.253 178.253 178.799 -0.546 RESID 203 (K): CA 58.231 58.231 59.097 -0.866 RESID 203 (K): CB 30.993 30.993 31.754 -0.761 RESID 203 (K): H 8.403 8.403 8.336 0.067 RESID 204 (A): N 119.177 119.177 121.291 -2.114 RESID 204 (A): HA 4.181 4.181 4.259 -0.078 RESID 204 (A): C 178.699 178.699 178.644 0.055 RESID 204 (A): CA 53.116 53.116 53.820 -0.704 RESID 204 (A): CB 17.227 17.227 18.663 -1.436 RESID 204 (A): H 7.061 7.061 7.431 -0.370 RESID 205 (L): N 117.302 117.302 119.614 -2.312 RESID 205 (L): HA 4.094 4.094 4.348 -0.254 RESID 205 (L): C 178.303 178.303 177.167 1.136 RESID 205 (L): CA 56.045 56.045 56.160 -0.116 RESID 205 (L): CB 41.392 41.392 43.269 -1.877 RESID 205 (L): H 7.329 7.329 7.748 -0.419 RESID 206 (G): N 103.866 103.866 104.913 -1.047 RESID 206 (G): CA 43.880 43.880 44.106 -0.226 RESID 206 (G): H 7.355 7.355 7.881 -0.526 RESID 207 (P): HA 4.451 4.451 4.455 -0.004 RESID 207 (P): C 178.055 178.055 177.653 0.402 RESID 207 (P): CA 62.917 62.917 62.884 0.033 RESID 207 (P): CB 30.700 30.700 32.063 -1.363 RESID 208 (G): N 109.178 109.178 106.582 2.596 RESID 208 (G): CA 44.758 44.758 45.329 -0.571 RESID 208 (G): H 8.684 8.684 8.572 0.112 RESID 209 (A): N 122.926 122.926 122.241 0.685 RESID 209 (A): HA 4.337 4.337 4.233 0.104 RESID 209 (A): C 177.608 177.608 176.939 0.669 RESID 209 (A): CA 52.531 52.531 52.539 -0.008 RESID 209 (A): CB 17.970 17.970 19.938 -1.968 RESID 209 (A): H 7.053 7.053 7.691 -0.638 RESID 210 (T): N 112.615 112.615 114.025 -1.410 RESID 210 (T): HA 4.356 4.356 4.534 -0.178 RESID 210 (T): C 174.904 174.904 175.248 -0.344 RESID 210 (T): CA 59.560 59.560 61.152 -1.592 RESID 210 (T): CB 70.703 70.703 70.903 -0.200 RESID 210 (T): H 8.467 8.467 8.352 0.115 RESID 211 (L): N 121.989 121.989 127.312 -5.323 RESID 211 (L): HA 4.262 4.262 4.011 0.251 RESID 211 (L): C 179.002 179.002 178.553 0.449 RESID 211 (L): CA 57.352 57.352 58.820 -1.468 RESID 211 (L): CB 40.072 40.072 41.977 -1.905 RESID 211 (L): H 8.837 8.837 8.844 -0.007 RESID 212 (E): N 117.011 117.011 117.942 -0.931 RESID 212 (E): HA 3.943 3.943 4.007 -0.064 RESID 212 (E): C 181.230 181.230 178.948 2.282 RESID 212 (E): CA 59.695 59.695 59.713 -0.018 RESID 212 (E): CB 28.357 28.357 29.078 -0.722 RESID 212 (E): H 8.505 8.505 8.940 -0.435 RESID 213 (E): N 120.427 120.427 119.843 0.584 RESID 213 (E): HA 3.874 3.874 4.065 -0.191 RESID 213 (E): C 180.014 180.014 179.052 0.962 RESID 213 (E): CA 58.524 58.524 59.124 -0.600 RESID 213 (E): CB 29.384 29.384 29.513 -0.129 RESID 213 (E): H 7.690 7.690 7.573 0.117 RESID 214 (M): N 118.552 118.552 119.152 -0.600 RESID 214 (M): HA 4.019 4.019 3.938 0.081 RESID 214 (M): C 177.335 177.335 178.610 -1.275 RESID 214 (M): CA 59.695 59.695 59.988 -0.293 RESID 214 (M): CB 32.164 32.164 32.727 -0.563 RESID 214 (M): H 8.446 8.446 8.638 -0.192 RESID 215 (M): N 116.364 116.364 116.852 -0.488 RESID 215 (M): HA 4.119 4.119 4.260 -0.141 RESID 215 (M): C 174.284 174.284 178.837 -4.553 RESID 215 (M): CA 58.524 58.524 58.400 0.124 RESID 215 (M): CB 31.871 31.871 31.293 0.579 RESID 215 (M): H 8.514 8.514 8.272 0.242 RESID 216 (T): N 116.052 116.052 115.807 0.245 RESID 216 (T): HA 3.788 3.788 4.318 -0.530 RESID 216 (T): C 176.616 176.616 176.703 -0.087 RESID 216 (T): CA 65.553 65.553 66.545 -0.992 RESID 216 (T): CB 67.896 67.896 68.590 -0.693 RESID 216 (T): H 8.255 8.255 7.873 0.382 RESID 217 (A): N 122.301 122.301 124.198 -1.897 RESID 217 (A): HA 4.229 4.229 4.191 0.038 RESID 217 (A): C 180.064 180.064 179.434 0.630 RESID 217 (A): CA 54.289 54.289 55.163 -0.874 RESID 217 (A): CB 18.106 18.106 18.005 0.101 RESID 217 (A): H 7.874 7.874 8.228 -0.354 RESID 218 (C): N 110.115 110.115 117.491 -7.376 RESID 218 (C): HA 4.302 4.302 4.020 0.282 RESID 218 (C): C 175.400 175.400 176.644 -1.244 RESID 218 (C): CA 59.565 59.565 62.643 -3.078 RESID 218 (C): CB 27.949 27.949 27.397 0.552 RESID 218 (C): H 7.271 7.271 8.017 -0.746 RESID 219 (Q): N 121.364 121.364 117.965 3.399 RESID 219 (Q): HA 4.186 4.186 4.240 -0.054 RESID 219 (Q): C 176.442 176.442 178.457 -2.015 RESID 219 (Q): CA 57.803 57.803 57.921 -0.118 RESID 219 (Q): CB 27.920 27.920 28.439 -0.518 RESID 219 (Q): H 7.425 7.425 7.936 -0.511 RESID 220 (G): N 109.490 109.490 108.615 0.875 RESID 220 (G): C 177.355 177.355 174.805 2.550 RESID 220 (G): CA 44.465 44.465 45.873 -1.408 RESID 220 (G): H 8.597 8.597 8.136 0.461 RESID 221 (V): N 120.114 120.114 121.345 -1.231 RESID 221 (V): HA 3.888 3.888 4.174 -0.286 RESID 221 (V): C 176.938 176.938 176.340 0.598 RESID 221 (V): CA 62.624 62.624 61.632 0.992 RESID 221 (V): CB 30.407 30.407 32.692 -2.285 RESID 221 (V): H 7.284 7.284 7.419 -0.135 RESID 222 (G): N 115.427 115.427 114.488 0.939 RESID 222 (G): C 174.036 174.036 174.173 -0.137 RESID 222 (G): CA 44.173 44.173 45.901 -1.728 RESID 222 (G): H 8.665 8.665 8.723 -0.058 RESID 223 (G): N 107.928 107.928 106.401 1.527 RESID 223 (G): CA 43.158 43.158 43.754 -0.596 RESID 223 (G): H 7.913 7.913 7.392 0.521 RESID 224 (P): HA 4.418 4.418 4.368 0.050 RESID 224 (P): C 177.806 177.806 177.273 0.533 RESID 224 (P): CA 62.624 62.624 63.124 -0.500 RESID 224 (P): CB 30.441 30.441 32.245 -1.804 RESID 225 (G): N 108.553 108.553 107.936 0.617 RESID 225 (G): C 173.962 173.962 173.587 0.375 RESID 225 (G): CA 44.758 44.758 45.633 -0.875 RESID 225 (G): H 8.449 8.449 7.859 0.590 RESID 226 (H): N 118.239 118.239 119.598 -1.359 RESID 226 (H): HA 4.584 4.584 4.642 -0.058 RESID 226 (H): C 174.433 174.433 175.165 -0.732 RESID 226 (H): CA 55.302 55.302 55.370 -0.068 RESID 226 (H): CB 29.100 29.100 30.912 -1.812 RESID 226 (H): H 8.156 8.156 8.053 0.103 RESID 227 (K): N 121.676 121.676 124.666 -2.990 RESID 227 (K): HA 4.290 4.290 4.163 0.127 RESID 227 (K): C 175.896 175.896 175.801 0.095 RESID 227 (K): CA 55.595 55.595 56.044 -0.449 RESID 227 (K): CB 30.407 30.407 32.856 -2.449 RESID 227 (K): H 8.313 8.313 7.983 0.330 RESID 228 (A): N 124.801 124.801 122.656 2.145 RESID 228 (A): HA 4.229 4.229 4.284 -0.055 RESID 228 (A): C 177.509 177.509 178.040 -0.531 RESID 228 (A): CA 51.202 51.202 52.402 -1.200 RESID 228 (A): CB 17.813 17.813 19.301 -1.488 RESID 228 (A): H 8.283 8.283 8.176 0.107 RESID 229 (R): N 120.427 120.427 120.424 0.003 RESID 229 (R): HA 4.326 4.326 4.234 0.092 RESID 229 (R): C 176.045 176.045 176.108 -0.063 RESID 229 (R): CA 55.302 55.302 56.281 -0.979 RESID 229 (R): CB 28.064 28.064 30.925 -2.861 RESID 229 (R): H 8.328 8.328 8.482 -0.154 RESID 230 (V): N 121.051 121.051 121.269 -0.218 RESID 230 (V): HA 4.067 4.067 4.099 -0.032 RESID 230 (V): C 173.143 173.143 176.890 -3.747 RESID 230 (V): CA 61.745 61.745 62.809 -1.063 RESID 230 (V): CB 31.579 31.579 31.844 -0.265 RESID 230 (V): H 8.043 8.043 8.342 -0.299 N HA C CA CB H RESID 2 (I): -1.898 0.031 0.105 -0.333 -3.366 0.714 RESID 3 (V): -0.291 -0.474 -1.359 1.654 -1.322 0.022 RESID 4 (Q): 0.594 -0.038 1.949 0.988 1.464 -0.155 RESID 5 (N): 2.107 0.199 -3.253 0.347 -0.358 0.623 RESID 6 (L): -1.881 0.011 0.509 -1.290 0.336 -0.391 RESID 7 (Q): -0.712 0.122 -0.629 -1.029 0.970 -0.326 RESID 8 (G): -0.515 ----- 0.731 0.417 ----- -0.097 RESID 9 (Q): -0.491 -0.242 0.657 1.155 -0.892 0.266 RESID 10 (M): -3.786 0.219 -1.738 -1.247 -1.058 -0.395 RESID 11 (V): -0.149 -0.629 -0.020 2.799 -2.310 -0.059 RESID 12 (H): -2.893 -0.089 0.414 -0.727 -1.497 0.045 RESID 13 (Q): 5.349 -0.122 -1.129 -0.199 -1.189 -0.331 RESID 14 (A): 0.097 0.047 0.035 0.428 -1.689 -0.191 RESID 15 (I): 1.781 -0.046 -1.507 -1.784 -1.236 -0.138 RESID 16 (S): 1.970 -0.171 ----- 0.027 -0.170 0.060 RESID 17 (P): ----- -0.266 -0.373 -0.247 -0.688 ----- RESID 18 (R): -3.090 -0.024 0.791 -1.423 -0.415 -0.868 RESID 19 (T): 4.652 -0.151 0.146 -2.315 0.755 -0.416 RESID 20 (L): 0.230 -0.014 -0.341 0.121 -0.372 0.551 RESID 21 (N): -1.235 -0.194 -1.543 -0.837 1.126 0.387 RESID 22 (A): -1.231 0.088 0.164 0.540 -0.044 -0.729 RESID 23 (W): 2.522 0.394 -2.325 -2.447 -0.028 -0.128 RESID 24 (V): -0.418 -0.564 -0.083 0.213 1.032 1.035 RESID 25 (K): -4.047 -0.079 -0.640 -0.297 -1.224 -0.315 RESID 26 (V): -0.796 0.181 -0.173 -1.325 -1.110 -0.261 RESID 27 (V): 1.734 -0.885 1.306 0.080 -1.126 -0.388 RESID 28 (E): -0.227 -0.184 0.647 0.592 -0.294 -0.098 RESID 29 (E): -3.624 -0.125 0.360 -0.380 1.128 -0.179 RESID 30 (K): -1.922 -0.228 0.378 0.402 -1.816 0.724 RESID 31 (A): 1.557 -0.078 -2.398 -1.676 0.155 0.091 RESID 32 (F): -5.680 0.017 -1.419 -2.341 -1.206 -0.854 RESID 33 (S): 0.005 -0.021 ----- -0.924 -1.234 -0.881 RESID 34 (P): ----- -0.220 0.172 0.999 -0.319 ----- RESID 35 (E): -0.289 -0.252 2.078 1.470 0.479 0.117 RESID 36 (V): -4.924 -0.057 1.323 -0.232 -0.613 0.588 RESID 37 (I): -2.522 -0.032 ----- -0.338 6.748 -0.066 RESID 38 (P): ----- 0.084 1.107 -1.490 -1.004 ----- RESID 39 (M): -3.217 0.188 -2.777 -0.276 -0.495 -0.619 RESID 40 (F): 2.446 -0.052 0.965 1.009 4.170 0.111 RESID 41 (S): -1.905 -0.334 -0.414 0.443 -2.094 0.284 RESID 42 (A): -1.465 -0.121 0.311 0.927 -1.403 -0.218 RESID 43 (L): -1.913 -0.121 -1.646 0.215 -0.529 -0.272 RESID 44 (S): -4.080 -0.471 0.471 1.639 0.304 -0.591 RESID 45 (E): 1.654 -0.137 0.998 -0.385 -1.227 -0.304 RESID 46 (G): 0.977 ----- 0.020 0.570 ----- 0.393 RESID 47 (A): -5.272 0.408 2.308 -0.031 0.334 -0.349 RESID 48 (T): -5.303 -0.134 ----- 1.231 -3.069 0.778 RESID 49 (P): ----- ----- 0.656 ----- ----- ----- RESID 50 (Q): -0.324 0.023 2.846 0.692 -1.040 -0.072 RESID 51 (D): -2.993 -0.113 -0.580 0.161 2.123 -0.661 RESID 52 (L): -0.057 0.226 0.142 -1.059 0.067 0.845 RESID 53 (N): 0.759 0.137 0.079 0.576 -0.983 -0.076 RESID 54 (T): 1.278 0.081 1.500 0.128 -0.623 0.199 RESID 55 (M): 1.145 -0.127 ----- 0.422 -0.480 -0.111 RESID 56 (L): 4.906 0.291 0.116 0.817 -0.632 0.148 RESID 57 (N): -2.686 -0.038 0.249 -0.232 -0.919 0.547 RESID 58 (T): -2.920 -0.215 -0.678 3.057 0.104 -0.419 RESID 59 (V): 0.035 0.472 -0.100 0.045 -0.367 0.014 RESID 60 (G): 7.672 ----- ----- -0.212 ----- 0.928 RESID 61 (G): -0.466 ----- 0.555 0.757 ----- 0.283 RESID 62 (H): 0.731 -0.037 -0.665 1.433 0.499 0.065 RESID 63 (Q): -3.785 0.289 1.331 0.682 0.243 -0.113 RESID 64 (A): -0.982 0.047 1.180 0.225 0.026 0.242 RESID 65 (A): 1.266 0.124 -0.135 0.104 0.615 0.338 RESID 66 (M): -1.352 0.338 -0.217 -3.150 -1.924 0.200 RESID 67 (Q): 0.905 0.026 0.734 0.238 -0.829 -0.016 RESID 68 (M): 0.747 0.055 ----- 0.059 -0.905 -0.148 RESID 69 (L): 1.658 -0.155 0.649 0.558 -0.029 0.237 RESID 70 (K): -0.267 0.141 -0.362 -0.438 -0.011 0.368 RESID 71 (E): -0.593 0.021 0.509 -0.417 -1.177 0.235 RESID 72 (T): 1.453 -0.186 -0.160 0.229 0.580 -0.155 RESID 73 (I): 0.247 0.217 -0.500 -3.455 0.253 -0.121 RESID 74 (N): -2.930 -0.340 0.576 -0.360 -0.873 0.253 RESID 75 (E): 2.758 0.072 0.160 -0.278 -0.640 -0.323 RESID 76 (E): -0.600 0.276 0.333 -0.530 1.541 0.496 RESID 77 (A): 1.408 -0.477 -0.972 -1.130 -1.361 0.421 RESID 78 (A): -2.625 0.239 0.849 -1.434 0.227 -0.543 RESID 79 (E): 4.171 0.083 -2.448 -0.251 -0.580 -0.250 RESID 80 (W): -0.417 -0.233 1.584 0.965 ----- 0.096 RESID 81 (D): -0.625 0.046 1.138 -0.854 -0.761 -0.145 RESID 82 (R): 1.135 -0.075 0.269 0.770 0.079 0.108 RESID 83 (L): -1.634 -0.422 -0.880 -0.825 -0.911 -0.214 RESID 84 (H): -0.992 -0.016 ----- -0.072 -2.658 -0.114 RESID 85 (P): ----- 0.138 1.505 0.259 -0.028 ----- RESID 86 (V): -4.706 0.354 -0.120 -0.894 0.780 0.446 RESID 87 (H): -3.900 0.108 -1.366 -2.363 -2.172 0.215 RESID 88 (A): 5.095 0.075 0.465 -1.867 -1.512 0.242 RESID 89 (G): 2.178 ----- ----- -1.079 ----- -0.411 RESID 90 (P): ----- -0.039 0.239 0.551 -0.191 ----- RESID 91 (I): 1.762 0.336 -0.793 -2.445 0.746 -0.010 RESID 92 (A): -2.753 -0.411 ----- 1.333 -3.110 -0.132 RESID 93 (P): ----- -0.059 0.735 -0.649 -0.352 ----- RESID 94 (G): -2.405 ----- 0.345 0.196 ----- -0.157 RESID 95 (Q): -0.485 -0.288 -0.156 -0.468 -3.719 -0.103 RESID 96 (M): 0.128 -0.028 -0.919 -1.353 1.246 -0.237 RESID 97 (R): 3.030 0.384 0.053 -1.975 -0.641 0.324 RESID 98 (E): 3.000 -0.427 ----- 1.412 -1.242 0.376 RESID 99 (P): ----- -0.195 0.873 -0.155 0.914 ----- RESID 100 (R): 2.916 0.121 ----- -1.410 -5.192 1.897 RESID 101 (G): 8.151 ----- -0.488 0.704 ----- -1.558 RESID 102 (S): -0.275 -0.144 0.641 -0.073 -0.722 0.916 RESID 103 (D): 0.563 -0.156 0.706 -0.843 -5.376 -0.779 RESID 104 (I): 4.618 -0.734 -3.817 -0.736 1.831 -0.872 RESID 105 (A): -6.655 -2.233 -0.916 -2.625 -2.518 -0.475 RESID 106 (G): -6.379 ----- -1.453 ----- ----- -1.055 RESID 107 (T): -2.816 0.297 1.279 -0.794 0.219 -0.204 RESID 108 (T): -9.973 0.012 -0.472 -0.439 -0.253 -0.862 RESID 109 (S): -6.337 0.699 -0.335 -4.826 2.115 -0.988 RESID 110 (T): -2.344 -0.091 0.463 -1.559 -1.841 0.545 RESID 111 (L): -2.322 0.093 -0.905 -1.655 -1.310 -0.181 RESID 112 (Q): -3.416 -0.189 1.562 0.822 0.089 -0.454 RESID 113 (E): -1.459 -0.647 -1.603 ----- ----- -0.661 RESID 114 (Q): -3.194 0.155 0.391 -0.237 0.987 -0.593 RESID 115 (I): -1.844 0.129 1.368 -2.374 0.398 0.141 RESID 116 (G): 11.808 ----- -0.150 1.390 ----- -0.083 RESID 117 (W): -2.692 -0.043 -0.048 2.985 -2.106 0.040 RESID 118 (M): -2.566 0.114 -0.439 0.353 -3.104 0.278 RESID 119 (T): -4.747 0.436 -1.731 -3.481 1.003 -0.216 RESID 120 (H): 1.890 -0.346 -1.984 1.339 ----- -0.565 RESID 121 (N): -0.696 0.192 ----- -2.758 0.567 -0.954 RESID 122 (P): ----- ----- ----- ----- 1.955 ----- RESID 123 (P): ----- 0.226 0.579 0.436 0.576 ----- RESID 124 (I): -2.573 -0.001 ----- 1.491 1.399 0.949 RESID 125 (P): ----- -0.042 -1.007 -0.468 2.471 ----- RESID 126 (V): -4.014 -0.615 -0.366 0.420 -2.021 0.701 RESID 127 (G): -1.242 ----- ----- -0.105 ----- -0.339 RESID 128 (E): 0.275 0.127 0.564 -0.474 -0.296 -0.932 RESID 129 (I): 5.384 -0.053 -0.929 1.828 2.168 0.953 RESID 130 (Y): -5.928 -0.369 1.309 ----- ----- 0.190 RESID 131 (K): -1.711 -0.204 -1.374 1.095 0.330 -0.753 RESID 132 (R): -2.789 0.111 ----- -0.825 -1.116 -0.137 RESID 133 (W): 1.591 0.262 -0.743 0.113 -0.877 0.089 RESID 134 (I): 0.099 0.152 -0.006 -0.123 0.448 -0.115 RESID 135 (I): 1.634 -0.241 0.477 1.766 1.600 0.764 RESID 136 (L): 0.434 0.328 1.468 0.050 -0.244 -0.008 RESID 137 (G): 1.527 ----- -0.367 -2.218 ----- -0.199 RESID 138 (L): -1.827 0.072 0.213 1.391 -0.345 1.597 RESID 139 (N): -1.590 0.014 -0.103 1.005 -0.012 0.309 RESID 140 (K): -1.697 0.095 -1.343 0.098 0.044 0.006 RESID 141 (I): -0.091 0.205 0.432 0.375 0.010 -0.537 RESID 142 (V): 0.646 1.178 0.608 -0.830 -0.043 0.733 RESID 143 (R): -1.505 -0.019 -0.223 -0.122 ----- -0.235 RESID 144 (M): -1.095 0.132 0.412 -2.115 -0.493 0.326 RESID 145 (Y): 7.049 -0.206 0.610 3.097 1.031 1.014 RESID 146 (S): 0.513 -0.223 ----- 0.902 -0.948 0.352 RESID 147 (P): ----- -0.378 -0.755 -1.456 -0.915 ----- RESID 148 (T): 3.068 0.058 -2.295 -2.760 1.206 -0.054 RESID 149 (S): -1.190 0.229 2.502 -3.493 1.729 0.573 RESID 150 (I): 0.061 0.487 0.804 -3.632 2.940 0.458 RESID 151 (L): 3.134 -0.268 0.654 0.010 0.205 -0.059 RESID 152 (D): -2.203 0.048 -1.087 -1.262 -1.113 -0.473 RESID 153 (I): 0.454 0.010 -1.550 -1.000 0.395 -0.039 RESID 154 (R): -0.805 0.013 0.250 -1.127 -2.878 0.272 RESID 155 (Q): 1.437 -0.245 1.351 0.418 -2.750 -0.607 RESID 156 (G): 0.349 ----- ----- 0.346 ----- 1.271 RESID 157 (P): ----- 0.011 1.304 0.713 -1.388 ----- RESID 158 (K): -1.635 -0.126 -0.372 -1.132 -0.893 0.272 RESID 159 (E): 4.786 0.021 ----- 0.800 0.717 -0.774 RESID 160 (P): ----- -0.006 0.631 ----- ----- ----- RESID 161 (F): -0.078 0.076 -0.286 1.663 -1.009 0.365 RESID 162 (R): -5.583 -0.245 -1.059 -0.568 0.167 0.404 RESID 163 (D): 1.654 -0.102 -0.027 -1.072 -0.968 -1.687 RESID 164 (Y): 2.775 0.354 0.018 -4.149 -0.837 -0.392 RESID 165 (V): 1.928 -0.412 0.113 -0.703 0.283 -0.090 RESID 166 (D): -2.760 0.513 -2.040 -0.415 -0.594 -0.239 RESID 167 (R): 1.512 0.186 -2.209 1.437 0.191 0.371 RESID 168 (F): 1.180 -0.094 0.402 0.021 -1.976 1.637 RESID 169 (Y): 0.089 -0.279 -1.876 2.157 -0.432 0.793 RESID 170 (K): 0.963 -0.058 -2.529 -0.019 -0.012 1.121 RESID 171 (T): 1.060 -0.044 2.925 -0.028 -0.756 -0.087 RESID 172 (L): 0.604 -0.369 -1.645 -0.414 -0.413 0.492 RESID 173 (R): -2.446 0.028 -0.256 -1.136 -1.104 -0.509 RESID 174 (A): 1.461 0.149 -2.099 -1.014 -1.093 -0.086 RESID 175 (E): -0.238 -0.097 0.276 1.046 -1.081 0.273 RESID 176 (Q): -1.315 -0.067 3.951 -0.643 0.357 -0.477 RESID 177 (A): -4.185 -0.343 0.686 1.174 -2.424 -0.066 RESID 178 (S): -2.813 -0.228 0.400 -1.259 0.829 -0.636 RESID 179 (Q): -0.668 -0.311 2.066 0.361 -1.211 0.225 RESID 180 (E): -1.704 -0.332 2.621 0.693 -2.058 0.292 RESID 181 (V): -2.177 -0.351 1.437 -0.173 -1.368 -0.478 RESID 182 (K): -1.724 0.084 1.078 -1.897 0.249 -0.009 RESID 183 (N): 1.883 0.159 3.055 -2.057 -0.646 0.148 RESID 184 (A): 4.293 -0.330 -1.667 -0.436 -1.455 0.503 RESID 185 (A): -1.919 0.220 -3.524 -2.608 -1.151 -0.138 RESID 186 (T): 1.080 -0.339 3.499 -1.738 -0.022 -0.315 RESID 187 (E): -3.620 0.097 -1.046 -1.978 -0.817 -0.137 RESID 188 (T): -4.825 -0.106 -0.320 -2.362 -0.290 -0.928 RESID 189 (L): 0.315 -0.120 -1.512 -1.331 0.378 0.349 RESID 190 (L): -1.683 0.088 -1.644 -0.027 -0.151 -0.814 RESID 191 (V): -1.508 -0.078 -0.391 -0.022 -0.360 -0.870 RESID 192 (Q): -0.878 -0.351 -0.220 0.953 1.865 -0.062 RESID 193 (N): -2.017 0.150 6.168 -2.862 -1.797 -0.412 RESID 194 (A): 2.158 -0.059 -0.524 -0.825 -1.147 -0.374 RESID 195 (N): 2.083 0.088 ----- -0.669 -2.335 0.814 RESID 196 (P): ----- 0.070 0.293 0.004 -0.459 ----- RESID 197 (D): -4.001 -0.017 1.158 -2.183 0.433 -0.777 RESID 198 (C): -1.996 0.289 -0.023 1.360 0.423 0.790 RESID 199 (K): 1.035 0.308 -2.339 -0.919 -0.314 1.965 RESID 200 (T): -3.100 -0.287 -0.514 -0.578 -0.554 -0.385 RESID 201 (I): 0.950 -0.217 -0.114 0.102 -0.472 -0.427 RESID 202 (L): -3.304 -0.321 -0.332 -1.341 0.869 -0.012 RESID 203 (K): -0.547 -0.097 -0.546 -0.866 -0.761 0.067 RESID 204 (A): -2.114 -0.078 0.055 -0.704 -1.436 -0.370 RESID 205 (L): -2.312 -0.254 1.136 -0.116 -1.877 -0.419 RESID 206 (G): -1.047 ----- ----- -0.226 ----- -0.526 RESID 207 (P): ----- -0.004 0.402 0.033 -1.363 ----- RESID 208 (G): 2.596 ----- ----- -0.571 ----- 0.112 RESID 209 (A): 0.685 0.104 0.669 -0.008 -1.968 -0.638 RESID 210 (T): -1.410 -0.178 -0.344 -1.592 -0.200 0.115 RESID 211 (L): -5.323 0.251 0.449 -1.468 -1.905 -0.007 RESID 212 (E): -0.931 -0.064 2.282 -0.018 -0.722 -0.435 RESID 213 (E): 0.584 -0.191 0.962 -0.600 -0.129 0.117 RESID 214 (M): -0.600 0.081 -1.275 -0.293 -0.563 -0.192 RESID 215 (M): -0.488 -0.141 -4.553 0.124 0.579 0.242 RESID 216 (T): 0.245 -0.530 -0.087 -0.992 -0.693 0.382 RESID 217 (A): -1.897 0.038 0.630 -0.874 0.101 -0.354 RESID 218 (C): -7.376 0.282 -1.244 -3.078 0.552 -0.746 RESID 219 (Q): 3.399 -0.054 -2.015 -0.118 -0.518 -0.511 RESID 220 (G): 0.875 ----- 2.550 -1.408 ----- 0.461 RESID 221 (V): -1.231 -0.286 0.598 0.992 -2.285 -0.135 RESID 222 (G): 0.939 ----- -0.137 -1.728 ----- -0.058 RESID 223 (G): 1.527 ----- ----- -0.596 ----- 0.521 RESID 224 (P): ----- 0.050 0.533 -0.500 -1.804 ----- RESID 225 (G): 0.617 ----- 0.375 -0.875 ----- 0.590 RESID 226 (H): -1.359 -0.058 -0.732 -0.068 -1.812 0.103 RESID 227 (K): -2.990 0.127 0.095 -0.449 -2.449 0.330 RESID 228 (A): 2.145 -0.055 -0.531 -1.200 -1.488 0.107 RESID 229 (R): 0.003 0.092 -0.063 -0.979 -2.861 -0.154 RESID 230 (V): -0.218 -0.032 -3.747 -1.063 -0.265 -0.299 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 212 Average Difference: 0.482 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 246 Average Difference: 0.017 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.399 ppm Count: 206 Average Difference: 0.047 +/- 1.402 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 224 Average Difference: 0.379 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 205 Average Difference: 0.466 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 212 Average Difference: 0.011 +/- 0.549 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.501 -0.000 RESID 1 (P): C 171.754 171.754 175.067 -3.313 RESID 1 (P): CA 62.489 62.489 63.354 -0.865 RESID 1 (P): CB 32.607 32.607 31.590 1.017 RESID 2 (I): N 121.989 121.989 122.329 -0.340 RESID 2 (I): HA 4.387 4.387 4.387 0.000 RESID 2 (I): C 174.929 174.929 174.620 0.309 RESID 2 (I): CA 59.560 59.560 60.149 -0.589 RESID 2 (I): CB 38.315 38.315 42.023 -3.708 RESID 2 (I): H 8.832 8.832 8.079 0.753 RESID 3 (V): N 123.864 123.864 123.555 0.309 RESID 3 (V): HA 4.064 4.064 4.553 -0.489 RESID 3 (V): C 173.385 173.385 174.602 -1.217 RESID 3 (V): CA 61.317 61.317 59.522 1.795 RESID 3 (V): CB 32.457 32.457 33.230 -0.772 RESID 3 (V): H 8.918 8.918 8.549 0.369 RESID 4 (Q): N 121.989 121.989 126.839 -4.850 RESID 4 (Q): HA 4.505 4.505 4.490 0.015 RESID 4 (Q): C 176.740 176.740 175.073 1.667 RESID 4 (Q): CA 55.302 55.302 54.705 0.597 RESID 4 (Q): CB 30.993 30.993 28.327 2.666 RESID 4 (Q): H 8.308 8.308 8.679 -0.371 RESID 5 (N): N 124.877 124.877 119.953 4.924 RESID 5 (N): HA 4.695 4.695 4.457 0.238 RESID 5 (N): C 174.036 174.036 175.897 -1.861 RESID 5 (N): CA 54.288 54.288 54.602 -0.314 RESID 5 (N): CB 38.901 38.901 37.955 0.946 RESID 5 (N): H 8.909 8.909 8.690 0.219 RESID 6 (L): N 119.252 119.252 117.136 2.116 RESID 6 (L): HA 4.089 4.089 4.029 0.060 RESID 6 (L): C 178.005 178.005 178.431 -0.426 RESID 6 (L): CA 56.045 56.045 57.515 -1.470 RESID 6 (L): CB 42.122 42.122 41.538 0.585 RESID 6 (L): H 8.160 8.160 8.229 -0.069 RESID 7 (Q): N 115.736 115.736 116.570 -0.834 RESID 7 (Q): HA 4.318 4.318 4.454 -0.136 RESID 7 (Q): C 176.045 176.045 176.001 0.044 RESID 7 (Q): CA 54.874 54.874 55.411 -0.537 RESID 7 (Q): CB 29.659 29.659 29.656 0.003 RESID 7 (Q): H 7.486 7.486 8.140 -0.654 RESID 8 (G): N 108.002 108.002 106.471 1.531 RESID 8 (G): C 174.160 174.160 173.156 1.004 RESID 8 (G): CA 44.916 44.916 44.839 0.077 RESID 8 (G): H 8.025 8.025 7.440 0.585 RESID 9 (Q): N 119.955 119.955 118.055 1.900 RESID 9 (Q): HA 4.218 4.218 4.520 -0.302 RESID 9 (Q): C 175.847 175.847 174.649 1.198 RESID 9 (Q): CA 55.269 55.269 54.222 1.046 RESID 9 (Q): CB 28.514 28.514 31.188 -2.674 RESID 9 (Q): H 8.130 8.130 8.010 0.120 RESID 10 (M): N 121.713 121.713 123.359 -1.646 RESID 10 (M): HA 4.586 4.586 4.834 -0.248 RESID 10 (M): C 174.086 174.086 175.269 -1.183 RESID 10 (M): CA 54.957 54.957 55.035 -0.078 RESID 10 (M): CB 31.443 31.443 33.087 -1.644 RESID 10 (M): H 8.321 8.321 8.672 -0.351 RESID 11 (V): N 120.225 120.225 121.606 -1.381 RESID 11 (V): HA 3.999 3.999 4.375 -0.376 RESID 11 (V): C 174.259 174.259 172.730 1.529 RESID 11 (V): CA 62.489 62.489 62.050 0.439 RESID 11 (V): CB 32.158 32.158 36.813 -4.655 RESID 11 (V): H 8.824 8.824 8.618 0.206 RESID 12 (H): N 121.364 121.364 121.360 0.004 RESID 12 (H): HA 4.584 4.584 4.780 -0.196 RESID 12 (H): C 174.259 174.259 174.119 0.140 RESID 12 (H): CA 54.716 54.716 54.751 -0.035 RESID 12 (H): CB 29.235 29.235 31.380 -2.145 RESID 12 (H): H 8.695 8.695 8.546 0.149 RESID 13 (Q): N 125.114 125.114 123.040 2.074 RESID 13 (Q): HA 4.252 4.252 4.062 0.190 RESID 13 (Q): C 173.589 173.589 174.590 -1.001 RESID 13 (Q): CA 54.288 54.288 54.408 -0.120 RESID 13 (Q): CB 31.221 31.221 29.496 1.725 RESID 13 (Q): H 7.904 7.904 7.956 -0.052 RESID 14 (A): N 126.283 126.283 127.581 -1.298 RESID 14 (A): HA 4.368 4.368 4.106 0.262 RESID 14 (A): C 177.484 177.484 177.535 -0.051 RESID 14 (A): CA 53.116 53.116 52.445 0.671 RESID 14 (A): CB 17.813 17.813 19.504 -1.691 RESID 14 (A): H 8.227 8.227 8.251 -0.024 RESID 15 (I): N 122.416 122.416 123.725 -1.309 RESID 15 (I): HA 4.136 4.136 4.064 0.072 RESID 15 (I): C 174.433 174.433 176.824 -2.391 RESID 15 (I): CA 60.146 60.146 62.065 -1.919 RESID 15 (I): CB 38.461 38.461 38.998 -0.537 RESID 15 (I): H 7.957 7.957 8.744 -0.787 RESID 16 (S): N 124.174 124.174 121.174 3.000 RESID 16 (S): HA 4.700 4.700 4.916 -0.216 RESID 16 (S): CA 55.888 55.888 55.944 -0.056 RESID 16 (S): CB 63.732 63.732 64.357 -0.625 RESID 16 (S): H 8.279 8.279 8.283 -0.004 RESID 17 (P): HA 4.195 4.195 4.448 -0.253 RESID 17 (P): C 178.303 178.303 178.297 0.006 RESID 17 (P): CA 64.841 64.841 64.912 -0.071 RESID 17 (P): CB 31.427 31.427 32.081 -0.654 RESID 18 (R): N 116.439 116.439 118.990 -2.551 RESID 18 (R): HA 4.060 4.060 4.048 0.012 RESID 18 (R): C 179.369 179.369 178.715 0.654 RESID 18 (R): CA 58.393 58.393 60.135 -1.742 RESID 18 (R): CB 28.357 28.357 29.149 -0.792 RESID 18 (R): H 7.790 7.790 8.658 -0.868 RESID 19 (T): N 120.307 120.307 116.321 3.986 RESID 19 (T): HA 3.903 3.903 4.060 -0.157 RESID 19 (T): C 176.715 176.715 176.860 -0.145 RESID 19 (T): CA 64.246 64.246 66.175 -1.929 RESID 19 (T): CB 68.944 68.944 68.487 0.457 RESID 19 (T): H 7.685 7.685 7.932 -0.247 RESID 20 (L): N 120.658 120.658 121.134 -0.476 RESID 20 (L): HA 3.986 3.986 3.872 0.114 RESID 20 (L): C 178.476 178.476 178.964 -0.488 RESID 20 (L): CA 58.388 58.388 58.267 0.121 RESID 20 (L): CB 40.658 40.658 41.380 -0.722 RESID 20 (L): H 8.049 8.049 7.558 0.491 RESID 21 (N): N 116.088 116.088 117.496 -1.408 RESID 21 (N): HA 4.221 4.221 4.380 -0.159 RESID 21 (N): C 175.673 175.673 177.668 -1.995 RESID 21 (N): CA 55.595 55.595 56.923 -1.328 RESID 21 (N): CB 40.230 40.230 38.514 1.716 RESID 21 (N): H 8.511 8.511 8.570 -0.059 RESID 22 (A): N 121.676 121.676 122.840 -1.164 RESID 22 (A): HA 4.134 4.134 4.069 0.065 RESID 22 (A): C 179.741 179.741 179.035 0.706 RESID 22 (A): CA 55.459 55.459 55.093 0.366 RESID 22 (A): CB 17.944 17.944 18.230 -0.286 RESID 22 (A): H 7.699 7.699 8.186 -0.487 RESID 23 (W): N 120.427 120.427 120.539 -0.112 RESID 23 (W): HA 4.656 4.656 4.121 0.535 RESID 23 (W): C 175.748 175.748 178.113 -2.365 RESID 23 (W): CA 57.803 57.803 61.252 -3.449 RESID 23 (W): CB 29.821 29.821 29.613 0.208 RESID 23 (W): H 8.047 8.047 8.366 -0.319 RESID 24 (V): N 118.864 118.864 119.511 -0.647 RESID 24 (V): HA 3.069 3.069 3.578 -0.509 RESID 24 (V): C 178.055 178.055 178.139 -0.084 RESID 24 (V): CA 66.708 66.708 66.513 0.195 RESID 24 (V): CB 32.615 32.615 31.269 1.346 RESID 24 (V): H 8.458 8.458 8.211 0.247 RESID 25 (K): N 115.739 115.739 120.846 -5.107 RESID 25 (K): HA 3.967 3.967 3.977 -0.010 RESID 25 (K): C 178.575 178.575 179.114 -0.539 RESID 25 (K): CA 59.110 59.110 59.754 -0.644 RESID 25 (K): CB 30.272 30.272 32.064 -1.792 RESID 25 (K): H 7.628 7.628 8.155 -0.527 RESID 26 (V): N 118.900 118.900 120.023 -1.123 RESID 26 (V): HA 3.820 3.820 3.633 0.187 RESID 26 (V): C 177.236 177.236 177.738 -0.502 RESID 26 (V): CA 64.832 64.832 66.178 -1.347 RESID 26 (V): CB 30.841 30.841 32.019 -1.178 RESID 26 (V): H 7.537 7.537 7.776 -0.239 RESID 27 (V): N 119.604 119.604 119.685 -0.081 RESID 27 (V): HA 2.972 2.972 3.197 -0.225 RESID 27 (V): C 179.196 179.196 177.343 1.853 RESID 27 (V): CA 65.553 65.553 65.820 -0.267 RESID 27 (V): CB 30.254 30.254 30.557 -0.303 RESID 27 (V): H 7.298 7.298 7.651 -0.353 RESID 28 (E): N 119.829 119.829 117.470 2.359 RESID 28 (E): HA 4.024 4.024 4.186 -0.162 RESID 28 (E): C 178.030 178.030 178.871 -0.841 RESID 28 (E): CA 58.974 58.974 58.674 0.300 RESID 28 (E): CB 29.235 29.235 29.377 -0.142 RESID 28 (E): H 8.147 8.147 8.000 0.147 RESID 29 (E): N 116.088 116.088 119.974 -3.886 RESID 29 (E): HA 4.135 4.135 4.181 -0.046 RESID 29 (E): C 178.427 178.427 177.853 0.574 RESID 29 (E): CA 57.645 57.645 58.849 -1.204 RESID 29 (E): CB 31.579 31.579 30.259 1.320 RESID 29 (E): H 7.864 7.864 7.685 0.179 RESID 30 (K): N 115.033 115.033 116.296 -1.263 RESID 30 (K): HA 4.168 4.168 4.409 -0.241 RESID 30 (K): C 176.566 176.566 175.446 1.120 RESID 30 (K): CA 56.048 56.048 55.267 0.781 RESID 30 (K): CB 31.871 31.871 31.963 -0.092 RESID 30 (K): H 8.473 8.473 7.862 0.611 RESID 31 (A): N 122.614 122.614 120.842 1.772 RESID 31 (A): HA 3.836 3.836 4.104 -0.268 RESID 31 (A): C 174.036 174.036 177.129 -3.093 RESID 31 (A): CA 50.773 50.773 53.332 -2.559 RESID 31 (A): CB 17.970 17.970 18.475 -0.505 RESID 31 (A): H 7.738 7.738 7.199 0.539 RESID 32 (F): N 113.865 113.865 119.448 -5.583 RESID 32 (F): HA 4.503 4.503 4.352 0.151 RESID 32 (F): C 174.507 174.507 176.674 -2.167 RESID 32 (F): CA 57.352 57.352 58.754 -1.402 RESID 32 (F): CB 37.875 37.875 40.029 -2.154 RESID 32 (F): H 7.142 7.142 8.520 -1.378 RESID 33 (S): N 114.177 114.177 113.545 0.632 RESID 33 (S): HA 4.717 4.717 4.774 -0.057 RESID 33 (S): CA 56.181 56.181 57.102 -0.921 RESID 33 (S): CB 63.210 63.210 64.828 -1.618 RESID 33 (S): H 7.142 7.142 8.217 -1.075 RESID 34 (P): HA 4.268 4.268 4.476 -0.208 RESID 34 (P): C 176.765 176.765 176.257 0.508 RESID 34 (P): CA 65.427 65.427 64.581 0.846 RESID 34 (P): CB 31.427 31.427 31.719 -0.292 RESID 35 (E): N 116.435 116.435 117.290 -0.855 RESID 35 (E): HA 4.147 4.147 4.366 -0.219 RESID 35 (E): C 179.543 179.543 177.366 2.177 RESID 35 (E): CA 59.110 59.110 57.764 1.346 RESID 35 (E): CB 29.821 29.821 28.964 0.857 RESID 35 (E): H 8.257 8.257 8.268 -0.011 RESID 36 (V): N 117.143 117.143 120.902 -3.759 RESID 36 (V): HA 3.856 3.856 3.781 0.075 RESID 36 (V): C 178.699 178.699 177.636 1.063 RESID 36 (V): CA 65.846 65.846 65.776 0.070 RESID 36 (V): CB 31.286 31.286 31.778 -0.492 RESID 36 (V): H 8.243 8.243 7.557 0.686 RESID 37 (I): N 118.552 118.552 121.320 -2.768 RESID 37 (I): HA 3.965 3.965 4.048 -0.083 RESID 37 (I): CA 66.003 66.003 65.842 0.161 RESID 37 (I): CB 41.537 41.537 34.802 6.735 RESID 37 (I): H 7.538 7.538 7.826 -0.288 RESID 38 (P): HA 4.446 4.446 4.370 0.076 RESID 38 (P): C 180.064 180.064 179.286 0.778 RESID 38 (P): CA 64.255 64.255 65.631 -1.376 RESID 38 (P): CB 30.254 30.254 31.451 -1.197 RESID 39 (M): N 115.427 115.427 118.384 -2.957 RESID 39 (M): HA 4.286 4.286 4.081 0.205 RESID 39 (M): C 175.624 175.624 178.470 -2.846 RESID 39 (M): CA 58.979 58.979 59.818 -0.839 RESID 39 (M): CB 32.013 32.013 32.559 -0.546 RESID 39 (M): H 7.038 7.038 7.686 -0.648 RESID 40 (F): N 121.364 121.364 119.059 2.305 RESID 40 (F): HA 4.404 4.404 4.221 0.183 RESID 40 (F): C 178.675 178.675 177.645 1.030 RESID 40 (F): CA 61.910 61.910 60.327 1.583 RESID 40 (F): CB 43.151 43.151 38.894 4.257 RESID 40 (F): H 8.832 8.832 8.500 0.332 RESID 41 (S): N 113.865 113.865 115.633 -1.768 RESID 41 (S): HA 3.806 3.806 4.079 -0.273 RESID 41 (S): C 175.748 175.748 176.058 -0.310 RESID 41 (S): CA 62.038 62.038 61.729 0.309 RESID 41 (S): CB 61.317 61.317 63.497 -2.180 RESID 41 (S): H 8.314 8.314 7.979 0.335 RESID 42 (A): N 121.676 121.676 123.438 -1.762 RESID 42 (A): HA 4.036 4.036 4.156 -0.120 RESID 42 (A): C 180.386 180.386 180.338 0.048 RESID 42 (A): CA 55.459 55.459 54.527 0.932 RESID 42 (A): CB 17.520 17.520 18.953 -1.433 RESID 42 (A): H 7.705 7.705 7.922 -0.217 RESID 43 (L): N 116.439 116.439 118.967 -2.528 RESID 43 (L): HA 4.102 4.102 4.139 -0.037 RESID 43 (L): C 176.393 176.393 178.506 -2.113 RESID 43 (L): CA 57.217 57.217 57.228 -0.011 RESID 43 (L): CB 41.829 41.829 42.329 -0.500 RESID 43 (L): H 7.791 7.791 8.193 -0.402 RESID 44 (S): N 108.865 108.865 112.806 -3.941 RESID 44 (S): HA 3.986 3.986 4.767 -0.781 RESID 44 (S): C 174.656 174.656 174.495 0.161 RESID 44 (S): CA 58.974 58.974 57.392 1.582 RESID 44 (S): CB 63.082 63.082 63.540 -0.458 RESID 44 (S): H 7.054 7.054 7.827 -0.773 RESID 45 (E): N 124.801 124.801 123.043 1.758 RESID 45 (E): HA 3.977 3.977 4.025 -0.048 RESID 45 (E): C 178.079 178.079 177.399 0.680 RESID 45 (E): CA 57.806 57.806 58.192 -0.386 RESID 45 (E): CB 28.496 28.496 29.764 -1.268 RESID 45 (E): H 7.027 7.027 7.372 -0.345 RESID 46 (G): N 114.559 114.559 114.391 0.168 RESID 46 (G): C 174.011 174.011 173.633 0.378 RESID 46 (G): CA 45.344 45.344 44.662 0.682 RESID 46 (G): H 9.209 9.209 8.989 0.220 RESID 47 (A): N 119.177 119.177 124.834 -5.657 RESID 47 (A): HA 4.387 4.387 3.952 0.435 RESID 47 (A): C 178.055 178.055 175.890 2.165 RESID 47 (A): CA 52.373 52.373 52.943 -0.570 RESID 47 (A): CB 18.556 18.556 17.572 0.984 RESID 47 (A): H 7.377 7.377 8.115 -0.738 RESID 48 (T): N 109.408 109.408 114.426 -5.018 RESID 48 (T): HA 4.336 4.336 4.547 -0.211 RESID 48 (T): CA 59.560 59.560 58.403 1.157 RESID 48 (T): CB 66.221 66.221 70.028 -3.807 RESID 48 (T): H 8.681 8.681 7.920 0.761 RESID 49 (P): C 176.690 176.690 176.585 0.105 RESID 50 (Q): N 117.614 117.614 116.935 0.679 RESID 50 (Q): HA 4.214 4.214 4.159 0.055 RESID 50 (Q): C 178.749 178.749 177.186 1.563 RESID 50 (Q): CA 58.705 58.705 58.504 0.201 RESID 50 (Q): CB 28.410 28.410 29.569 -1.159 RESID 50 (Q): H 8.129 8.129 7.858 0.271 RESID 51 (D): N 119.604 119.604 121.111 -1.507 RESID 51 (D): HA 4.308 4.308 4.376 -0.068 RESID 51 (D): C 178.203 178.203 178.546 -0.343 RESID 51 (D): CA 57.806 57.806 56.904 0.902 RESID 51 (D): CB 42.573 42.573 40.388 2.185 RESID 51 (D): H 7.833 7.833 8.094 -0.261 RESID 52 (L): N 119.802 119.802 118.803 0.999 RESID 52 (L): HA 4.255 4.255 3.877 0.378 RESID 52 (L): C 178.898 178.898 179.175 -0.277 RESID 52 (L): CA 57.220 57.220 57.944 -0.724 RESID 52 (L): CB 41.987 41.987 41.865 0.122 RESID 52 (L): H 8.414 8.414 7.769 0.645 RESID 53 (N): N 117.846 117.846 116.481 1.365 RESID 53 (N): HA 4.650 4.650 4.584 0.066 RESID 53 (N): C 178.030 178.030 177.459 0.571 RESID 53 (N): CA 57.001 57.001 55.939 1.062 RESID 53 (N): CB 37.143 37.143 38.624 -1.481 RESID 53 (N): H 8.406 8.406 7.835 0.571 RESID 54 (T): N 119.604 119.604 117.855 1.749 RESID 54 (T): HA 4.123 4.123 4.059 0.064 RESID 54 (T): C 178.055 178.055 176.243 1.812 RESID 54 (T): CA 66.825 66.825 66.672 0.153 RESID 54 (T): CB 68.387 68.387 68.781 -0.394 RESID 54 (T): H 8.397 8.397 8.040 0.357 RESID 55 (M): N 121.361 121.361 119.437 1.924 RESID 55 (M): HA 4.042 4.042 4.049 -0.007 RESID 55 (M): CA 60.146 60.146 59.180 0.966 RESID 55 (M): CB 32.599 32.599 31.934 0.665 RESID 55 (M): H 8.320 8.320 7.866 0.454 RESID 56 (L): N 120.658 120.658 117.228 3.430 RESID 56 (L): HA 4.403 4.403 4.006 0.397 RESID 56 (L): C 178.948 178.948 179.620 -0.672 RESID 56 (L): CA 58.231 58.231 56.877 1.354 RESID 56 (L): CB 41.244 41.244 41.482 -0.238 RESID 56 (L): H 8.422 8.422 7.159 1.263 RESID 57 (N): N 115.427 115.427 118.259 -2.832 RESID 57 (N): HA 4.567 4.567 4.597 -0.030 RESID 57 (N): C 176.814 176.814 176.944 -0.130 RESID 57 (N): CA 55.009 55.009 55.854 -0.845 RESID 57 (N): CB 38.022 38.022 38.981 -0.959 RESID 57 (N): H 8.496 8.496 8.079 0.417 RESID 58 (T): N 111.517 111.517 114.514 -2.997 RESID 58 (T): HA 4.149 4.149 4.399 -0.250 RESID 58 (T): C 174.358 174.358 174.759 -0.401 RESID 58 (T): CA 64.381 64.381 62.279 2.102 RESID 58 (T): CB 68.775 68.775 68.722 0.053 RESID 58 (T): H 7.516 7.516 7.944 -0.428 RESID 59 (V): N 119.955 119.955 120.958 -1.003 RESID 59 (V): HA 3.893 3.893 3.867 0.026 RESID 59 (V): C 175.822 175.822 176.715 -0.893 RESID 59 (V): CA 62.624 62.624 62.336 0.288 RESID 59 (V): CB 30.993 30.993 31.510 -0.517 RESID 59 (V): H 7.291 7.291 7.466 -0.175 RESID 60 (G): N 114.330 114.330 109.968 4.362 RESID 60 (G): CA 44.910 44.910 45.448 -0.538 RESID 60 (G): H 8.318 8.318 8.023 0.295 RESID 61 (G): N 108.705 108.705 110.327 -1.622 RESID 61 (G): C 174.706 174.706 174.036 0.670 RESID 61 (G): CA 45.496 45.496 44.909 0.587 RESID 61 (G): H 8.290 8.290 8.180 0.110 RESID 62 (H): N 118.549 118.549 121.685 -3.136 RESID 62 (H): HA 4.636 4.636 4.872 -0.236 RESID 62 (H): C 175.078 175.078 175.486 -0.408 RESID 62 (H): CA 55.302 55.302 52.931 2.371 RESID 62 (H): CB 28.064 28.064 28.231 -0.167 RESID 62 (H): H 8.147 8.147 8.415 -0.268 RESID 63 (Q): N 119.604 119.604 123.650 -4.046 RESID 63 (Q): HA 4.184 4.184 3.938 0.246 RESID 63 (Q): C 178.352 178.352 176.849 1.503 RESID 63 (Q): CA 59.642 59.642 59.426 0.216 RESID 63 (Q): CB 28.098 28.098 28.013 0.085 RESID 63 (Q): H 8.405 8.405 8.380 0.025 RESID 64 (A): N 121.364 121.364 122.448 -1.084 RESID 64 (A): HA 4.097 4.097 4.065 0.032 RESID 64 (A): C 180.486 180.486 179.295 1.191 RESID 64 (A): CA 54.716 54.716 54.457 0.259 RESID 64 (A): CB 17.813 17.813 17.784 0.029 RESID 64 (A): H 8.690 8.690 8.305 0.385 RESID 65 (A): N 121.676 121.676 121.433 0.243 RESID 65 (A): HA 3.938 3.938 4.021 -0.083 RESID 65 (A): C 179.196 179.196 179.656 -0.460 RESID 65 (A): CA 54.288 54.288 54.760 -0.472 RESID 65 (A): CB 18.399 18.399 18.566 -0.167 RESID 65 (A): H 7.954 7.954 7.686 0.268 RESID 66 (M): N 116.791 116.791 117.837 -1.046 RESID 66 (M): HA 4.277 4.277 4.069 0.208 RESID 66 (M): C 178.278 178.278 178.849 -0.571 RESID 66 (M): CA 55.894 55.894 58.368 -2.474 RESID 66 (M): CB 30.284 30.284 31.531 -1.247 RESID 66 (M): H 8.238 8.238 8.335 -0.097 RESID 67 (Q): N 119.955 119.955 118.405 1.550 RESID 67 (Q): HA 4.053 4.053 4.001 0.052 RESID 67 (Q): C 179.369 179.369 178.910 0.459 RESID 67 (Q): CA 58.705 58.705 59.189 -0.484 RESID 67 (Q): CB 27.473 27.473 28.637 -1.164 RESID 67 (Q): H 8.395 8.395 8.392 0.003 RESID 68 (M): N 119.955 119.955 118.001 1.954 RESID 68 (M): HA 4.198 4.198 4.118 0.080 RESID 68 (M): CA 58.393 58.393 58.601 -0.208 RESID 68 (M): CB 31.443 31.443 32.256 -0.813 RESID 68 (M): H 7.684 7.684 7.918 -0.234 RESID 69 (L): N 122.926 122.926 122.081 0.845 RESID 69 (L): HA 3.820 3.820 4.005 -0.185 RESID 69 (L): C 178.303 178.303 177.875 0.428 RESID 69 (L): CA 58.817 58.817 58.749 0.068 RESID 69 (L): CB 41.244 41.244 41.244 0.000 RESID 69 (L): H 8.385 8.385 8.351 0.034 RESID 70 (K): N 118.900 118.900 119.205 -0.305 RESID 70 (K): HA 3.968 3.968 3.854 0.114 RESID 70 (K): C 178.303 178.303 178.839 -0.536 RESID 70 (K): CA 59.402 59.402 59.885 -0.483 RESID 70 (K): CB 31.871 31.871 32.033 -0.162 RESID 70 (K): H 8.408 8.408 8.109 0.299 RESID 71 (E): N 118.549 118.549 118.632 -0.083 RESID 71 (E): HA 4.075 4.075 4.120 -0.045 RESID 71 (E): C 179.344 179.344 179.188 0.156 RESID 71 (E): CA 59.110 59.110 59.461 -0.351 RESID 71 (E): CB 28.357 28.357 29.258 -0.901 RESID 71 (E): H 8.146 8.146 8.131 0.015 RESID 72 (T): N 117.494 117.494 115.701 1.793 RESID 72 (T): HA 4.019 4.019 4.156 -0.137 RESID 72 (T): C 176.789 176.789 176.282 0.507 RESID 72 (T): CA 66.589 66.589 66.302 0.287 RESID 72 (T): CB 69.068 69.068 68.531 0.537 RESID 72 (T): H 7.792 7.792 7.948 -0.156 RESID 73 (I): N 121.364 121.364 120.973 0.391 RESID 73 (I): HA 3.542 3.542 3.532 0.010 RESID 73 (I): C 176.938 176.938 177.629 -0.691 RESID 73 (I): CA 61.390 61.390 64.857 -3.467 RESID 73 (I): CB 37.143 37.143 37.023 0.120 RESID 73 (I): H 8.314 8.314 8.271 0.043 RESID 74 (N): N 115.739 115.739 118.587 -2.848 RESID 74 (N): HA 4.052 4.052 4.388 -0.336 RESID 74 (N): C 178.253 178.253 177.342 0.911 RESID 74 (N): CA 56.631 56.631 56.843 -0.211 RESID 74 (N): CB 37.802 37.802 38.668 -0.866 RESID 74 (N): H 8.521 8.521 8.284 0.237 RESID 75 (E): N 121.972 121.972 119.391 2.581 RESID 75 (E): HA 4.088 4.088 3.992 0.096 RESID 75 (E): C 178.724 178.724 178.737 -0.013 RESID 75 (E): CA 59.110 59.110 59.456 -0.346 RESID 75 (E): CB 28.586 28.586 29.245 -0.659 RESID 75 (E): H 7.860 7.860 8.296 -0.436 RESID 76 (E): N 121.051 121.051 120.409 0.642 RESID 76 (E): HA 4.504 4.504 4.109 0.395 RESID 76 (E): C 178.600 178.600 178.509 0.091 RESID 76 (E): CA 57.806 57.806 58.597 -0.791 RESID 76 (E): CB 30.272 30.272 28.560 1.712 RESID 76 (E): H 8.291 8.291 7.800 0.491 RESID 77 (A): N 122.614 122.614 121.272 1.342 RESID 77 (A): HA 3.822 3.822 4.162 -0.340 RESID 77 (A): C 178.724 178.724 179.632 -0.908 RESID 77 (A): CA 53.702 53.702 54.824 -1.122 RESID 77 (A): CB 16.799 16.799 18.229 -1.430 RESID 77 (A): H 8.253 8.253 7.810 0.443 RESID 78 (A): N 118.900 118.900 121.410 -2.510 RESID 78 (A): HA 4.275 4.275 4.043 0.232 RESID 78 (A): C 180.585 180.585 179.741 0.844 RESID 78 (A): CA 53.838 53.838 55.187 -1.349 RESID 78 (A): CB 18.556 18.556 18.395 0.161 RESID 78 (A): H 7.579 7.579 8.123 -0.544 RESID 79 (E): N 122.416 122.416 118.245 4.171 RESID 79 (E): HA 4.119 4.119 4.048 0.071 RESID 79 (E): C 176.268 176.268 178.543 -2.275 RESID 79 (E): CA 58.524 58.524 58.724 -0.200 RESID 79 (E): CB 28.650 28.650 29.267 -0.617 RESID 79 (E): H 7.879 7.879 8.112 -0.233 RESID 80 (W): N 122.416 122.416 123.096 -0.680 RESID 80 (W): HA 4.184 4.184 4.379 -0.195 RESID 80 (W): C 179.517 179.517 177.774 1.743 RESID 80 (W): CA 61.160 61.160 60.257 0.903 RESID 80 (W): H 8.279 8.279 8.217 0.062 RESID 81 (D): N 119.489 119.489 120.585 -1.096 RESID 81 (D): HA 4.385 4.385 4.472 -0.087 RESID 81 (D): C 178.774 178.774 178.010 0.764 RESID 81 (D): CA 57.059 57.059 56.922 0.137 RESID 81 (D): CB 40.230 40.230 40.929 -0.699 RESID 81 (D): H 8.140 8.140 8.331 -0.191 RESID 82 (R): N 119.252 119.252 120.139 -0.887 RESID 82 (R): HA 3.986 3.986 4.140 -0.154 RESID 82 (R): C 178.005 178.005 178.159 -0.154 RESID 82 (R): CA 58.817 58.817 58.740 0.077 RESID 82 (R): CB 30.407 30.407 30.243 0.164 RESID 82 (R): H 7.836 7.836 7.602 0.234 RESID 83 (L): N 118.239 118.239 115.174 3.065 RESID 83 (L): HA 3.903 3.903 4.339 -0.436 RESID 83 (L): C 175.723 175.723 177.580 -1.857 RESID 83 (L): CA 55.461 55.461 56.874 -1.413 RESID 83 (L): CB 42.122 42.122 42.550 -0.428 RESID 83 (L): H 7.548 7.548 7.765 -0.217 RESID 84 (H): N 117.143 117.143 118.499 -1.356 RESID 84 (H): HA 4.717 4.717 4.811 -0.094 RESID 84 (H): CA 52.666 52.666 52.018 0.648 RESID 84 (H): CB 26.737 26.737 28.892 -2.155 RESID 84 (H): H 7.790 7.790 7.753 0.037 RESID 85 (P): HA 4.484 4.484 4.429 0.055 RESID 85 (P): C 177.385 177.385 176.198 1.187 RESID 85 (P): CA 63.082 63.082 62.641 0.441 RESID 85 (P): CB 31.427 31.427 32.264 -0.837 RESID 86 (V): N 120.114 120.114 121.380 -1.266 RESID 86 (V): HA 3.979 3.979 4.118 -0.139 RESID 86 (V): C 176.194 176.194 175.718 0.476 RESID 86 (V): CA 61.745 61.745 60.535 1.210 RESID 86 (V): CB 32.164 32.164 33.796 -1.632 RESID 86 (V): H 8.153 8.153 8.160 -0.007 RESID 87 (H): N 124.489 124.489 124.403 0.086 RESID 87 (H): HA 4.584 4.584 4.581 0.003 RESID 87 (H): C 174.110 174.110 174.899 -0.789 RESID 87 (H): CA 55.009 55.009 55.828 -0.819 RESID 87 (H): CB 28.357 28.357 27.880 0.477 RESID 87 (H): H 8.904 8.904 8.292 0.612 RESID 88 (A): N 126.988 126.988 127.747 -0.759 RESID 88 (A): HA 4.302 4.302 4.476 -0.174 RESID 88 (A): C 177.360 177.360 176.875 0.485 RESID 88 (A): CA 51.202 51.202 52.550 -1.348 RESID 88 (A): CB 18.399 18.399 19.929 -1.530 RESID 88 (A): H 8.474 8.474 8.199 0.275 RESID 89 (G): N 108.584 108.584 109.160 -0.576 RESID 89 (G): CA 44.323 44.323 44.769 -0.446 RESID 89 (G): H 8.023 8.023 8.152 -0.129 RESID 90 (P): HA 4.491 4.491 4.542 -0.051 RESID 90 (P): C 176.616 176.616 177.020 -0.404 RESID 90 (P): CA 62.917 62.917 62.270 0.647 RESID 90 (P): CB 32.164 32.164 32.534 -0.370 RESID 91 (I): N 121.361 121.361 120.937 0.424 RESID 91 (I): HA 4.163 4.163 3.848 0.316 RESID 91 (I): C 175.624 175.624 176.244 -0.620 RESID 91 (I): CA 59.402 59.402 61.844 -2.442 RESID 91 (I): CB 38.608 38.608 37.158 1.450 RESID 91 (I): H 8.171 8.171 8.336 -0.165 RESID 92 (A): N 130.113 130.113 132.895 -2.782 RESID 92 (A): HA 4.451 4.451 4.917 -0.466 RESID 92 (A): CA 50.773 50.773 49.628 1.145 RESID 92 (A): CB 16.349 16.349 20.328 -3.979 RESID 92 (A): H 8.306 8.306 8.309 -0.003 RESID 93 (P): HA 4.366 4.366 4.457 -0.091 RESID 93 (P): C 178.055 178.055 177.326 0.729 RESID 93 (P): CA 63.503 63.503 64.097 -0.594 RESID 93 (P): CB 30.407 30.407 30.768 -0.361 RESID 94 (G): N 111.052 111.052 113.765 -2.713 RESID 94 (G): C 174.036 174.036 173.828 0.208 RESID 94 (G): CA 45.051 45.051 44.855 0.196 RESID 94 (G): H 8.653 8.653 8.831 -0.178 RESID 95 (Q): N 119.177 119.177 120.551 -1.374 RESID 95 (Q): HA 4.484 4.484 4.716 -0.232 RESID 95 (Q): C 175.003 175.003 175.000 0.003 RESID 95 (Q): CA 54.289 54.289 54.681 -0.392 RESID 95 (Q): CB 27.929 27.929 30.631 -2.702 RESID 95 (Q): H 7.775 7.775 7.919 -0.144 RESID 96 (M): N 120.427 120.427 121.300 -0.873 RESID 96 (M): HA 4.368 4.368 4.315 0.053 RESID 96 (M): C 175.946 175.946 176.408 -0.462 RESID 96 (M): CA 54.289 54.289 56.388 -2.099 RESID 96 (M): CB 34.372 34.372 33.273 1.099 RESID 96 (M): H 8.408 8.408 8.590 -0.182 RESID 97 (R): N 122.926 122.926 120.903 2.023 RESID 97 (R): HA 4.456 4.456 4.229 0.227 RESID 97 (R): C 174.706 174.706 175.121 -0.415 RESID 97 (R): CA 54.645 54.645 56.552 -1.907 RESID 97 (R): CB 30.272 30.272 30.992 -0.720 RESID 97 (R): H 8.694 8.694 8.415 0.279 RESID 98 (E): N 123.119 123.119 118.383 4.736 RESID 98 (E): HA 4.336 4.336 4.847 -0.511 RESID 98 (E): CA 53.838 53.838 53.228 0.610 RESID 98 (E): CB 29.082 29.082 30.125 -1.043 RESID 98 (E): H 8.695 8.695 8.623 0.072 RESID 99 (P): HA 4.190 4.190 4.406 -0.216 RESID 99 (P): C 177.186 177.186 176.623 0.563 RESID 99 (P): CA 62.489 62.489 62.699 -0.210 RESID 99 (P): CB 33.772 33.772 32.664 1.108 RESID 100 (R): N 121.713 121.713 118.597 3.116 RESID 100 (R): HA 4.725 4.725 4.748 -0.023 RESID 100 (R): CA 52.959 52.959 54.100 -1.141 RESID 100 (R): CB 28.514 28.514 32.744 -4.230 RESID 100 (R): H 9.784 9.784 7.934 1.850 RESID 101 (G): N 117.130 117.130 109.185 7.945 RESID 101 (G): C 175.896 175.896 176.365 -0.469 RESID 101 (G): CA 48.427 48.427 47.646 0.781 RESID 101 (G): H 7.330 7.330 9.071 -1.741 RESID 102 (S): N 114.490 114.490 115.484 -0.994 RESID 102 (S): HA 4.117 4.117 4.178 -0.061 RESID 102 (S): C 176.715 176.715 175.694 1.021 RESID 102 (S): CA 60.867 60.867 61.184 -0.317 RESID 102 (S): CB 62.489 62.489 63.326 -0.837 RESID 102 (S): H 9.209 9.209 8.380 0.829 RESID 103 (D): N 122.768 122.768 121.876 0.892 RESID 103 (D): HA 4.351 4.351 4.544 -0.193 RESID 103 (D): C 179.667 179.667 178.697 0.970 RESID 103 (D): CA 56.634 56.634 56.553 0.081 RESID 103 (D): CB 35.530 35.530 40.966 -5.436 RESID 103 (D): H 7.060 7.060 7.799 -0.739 RESID 104 (I): N 124.176 124.176 121.127 3.049 RESID 104 (I): HA 2.989 2.989 3.708 -0.719 RESID 104 (I): C 172.498 172.498 175.984 -3.486 RESID 104 (I): CA 63.439 63.439 64.676 -1.237 RESID 104 (I): CB 39.544 39.544 37.843 1.701 RESID 104 (I): H 7.218 7.218 8.135 -0.917 RESID 105 (A): N 111.869 111.869 118.023 -6.154 RESID 105 (A): HA 2.258 2.258 3.099 -0.841 RESID 105 (A): C 177.112 177.112 177.513 -0.401 RESID 105 (A): CA 49.599 49.599 51.265 -1.666 RESID 105 (A): CB 17.227 17.227 19.145 -1.917 RESID 105 (A): H 6.879 6.879 7.318 -0.439 RESID 106 (G): N 101.366 101.366 107.447 -6.081 RESID 106 (G): C 173.614 173.614 175.457 -1.843 RESID 106 (G): H 6.865 6.865 7.977 -1.112 RESID 107 (T): N 112.924 112.924 113.335 -0.411 RESID 107 (T): HA 4.634 4.634 3.997 0.637 RESID 107 (T): C 176.913 176.913 175.552 1.361 RESID 107 (T): CA 63.210 63.210 64.678 -1.468 RESID 107 (T): CB 69.360 69.360 68.981 0.379 RESID 107 (T): H 8.137 8.137 7.773 0.364 RESID 108 (T): N 105.428 105.428 111.960 -6.532 RESID 108 (T): HA 4.549 4.549 4.421 0.128 RESID 108 (T): C 173.068 173.068 173.737 -0.669 RESID 108 (T): CA 60.574 60.574 61.852 -1.278 RESID 108 (T): CB 68.775 68.775 69.184 -0.409 RESID 108 (T): H 7.045 7.045 8.088 -1.043 RESID 109 (S): N 111.365 111.365 117.560 -6.195 RESID 109 (S): HA 5.165 5.165 4.432 0.733 RESID 109 (S): C 173.962 173.962 174.167 -0.205 RESID 109 (S): CA 53.252 53.252 57.720 -4.468 RESID 109 (S): CB 66.139 66.139 64.468 1.671 RESID 109 (S): H 7.040 7.040 7.478 -0.438 RESID 110 (T): N 112.221 112.221 116.226 -4.005 RESID 110 (T): HA 4.592 4.592 4.670 -0.078 RESID 110 (T): C 175.698 175.698 175.096 0.602 RESID 110 (T): CA 59.110 59.110 60.755 -1.645 RESID 110 (T): CB 70.104 70.104 71.941 -1.837 RESID 110 (T): H 8.663 8.663 8.068 0.595 RESID 111 (L): N 121.676 121.676 124.548 -2.872 RESID 111 (L): HA 4.009 4.009 3.922 0.087 RESID 111 (L): C 177.881 177.881 178.969 -1.088 RESID 111 (L): CA 57.938 57.938 59.245 -1.307 RESID 111 (L): CB 40.591 40.591 41.062 -0.471 RESID 111 (L): H 8.697 8.697 8.890 -0.193 RESID 112 (Q): N 114.490 114.490 118.125 -3.635 RESID 112 (Q): HA 3.853 3.853 3.936 -0.083 RESID 112 (Q): C 179.394 179.394 177.980 1.414 RESID 112 (Q): CA 59.565 59.565 58.787 0.778 RESID 112 (Q): CB 27.910 27.910 27.730 0.180 RESID 112 (Q): H 8.089 8.089 8.821 -0.732 RESID 113 (E): N 119.877 119.877 121.289 -1.412 RESID 113 (E): HA 3.323 3.323 3.936 -0.613 RESID 113 (E): C 177.059 177.059 178.692 -1.633 RESID 113 (E): H 7.680 7.680 8.308 -0.628 RESID 114 (Q): N 116.439 116.439 119.541 -3.102 RESID 114 (Q): HA 4.207 4.207 3.996 0.211 RESID 114 (Q): C 178.749 178.749 178.333 0.416 RESID 114 (Q): CA 58.974 58.974 59.372 -0.398 RESID 114 (Q): CB 29.528 29.528 28.576 0.952 RESID 114 (Q): H 7.804 7.804 8.335 -0.531 RESID 115 (I): N 117.302 117.302 119.027 -1.725 RESID 115 (I): HA 3.919 3.919 3.740 0.179 RESID 115 (I): C 179.468 179.468 178.249 1.219 RESID 115 (I): CA 62.489 62.489 64.336 -1.847 RESID 115 (I): CB 37.729 37.729 37.211 0.519 RESID 115 (I): H 8.498 8.498 8.244 0.254 RESID 116 (G): N 119.604 119.604 107.430 12.174 RESID 116 (G): C 175.946 175.946 175.587 0.359 RESID 116 (G): CA 48.430 48.430 46.803 1.627 RESID 116 (G): H 8.169 8.169 8.214 -0.045 RESID 117 (W): N 121.361 121.361 123.971 -2.610 RESID 117 (W): HA 4.435 4.435 4.466 -0.031 RESID 117 (W): C 178.848 178.848 178.532 0.316 RESID 117 (W): CA 62.496 62.496 59.680 2.816 RESID 117 (W): CB 27.323 27.323 29.754 -2.431 RESID 117 (W): H 8.273 8.273 7.871 0.402 RESID 118 (M): N 116.439 116.439 117.171 -0.732 RESID 118 (M): HA 4.051 4.051 4.054 -0.003 RESID 118 (M): C 177.286 177.286 178.357 -1.071 RESID 118 (M): CA 59.565 59.565 58.770 0.795 RESID 118 (M): CB 29.668 29.668 31.607 -1.939 RESID 118 (M): H 8.514 8.514 8.171 0.344 RESID 119 (T): N 103.866 103.866 111.896 -8.030 RESID 119 (T): HA 4.616 4.616 4.140 0.476 RESID 119 (T): C 173.565 173.565 174.985 -1.420 RESID 119 (T): CA 60.574 60.574 63.337 -2.763 RESID 119 (T): CB 69.946 69.946 69.132 0.814 RESID 119 (T): H 7.817 7.817 7.882 -0.065 RESID 120 (H): N 123.205 123.205 119.084 4.121 RESID 120 (H): HA 4.285 4.285 4.708 -0.423 RESID 120 (H): C 171.878 171.878 174.259 -2.381 RESID 120 (H): CA 56.634 56.634 54.261 2.373 RESID 120 (H): H 7.052 7.052 7.700 -0.648 RESID 121 (N): N 119.955 119.955 121.139 -1.184 RESID 121 (N): HA 5.079 5.079 4.748 0.331 RESID 121 (N): CA 48.859 48.859 51.325 -2.466 RESID 121 (N): CB 39.193 39.193 38.395 0.798 RESID 121 (N): H 7.538 7.538 8.520 -0.982 RESID 122 (P): CB 33.096 33.096 30.760 2.336 RESID 123 (P): HA 4.539 4.539 4.338 0.201 RESID 123 (P): C 176.070 176.070 175.586 0.484 RESID 123 (P): CA 63.668 63.668 63.170 0.498 RESID 123 (P): CB 31.427 31.427 30.857 0.570 RESID 124 (I): N 122.416 122.416 124.878 -2.462 RESID 124 (I): HA 4.185 4.185 4.237 -0.052 RESID 124 (I): CA 59.110 59.110 57.613 1.497 RESID 124 (I): CB 39.193 39.193 37.931 1.262 RESID 124 (I): H 8.276 8.276 7.389 0.887 RESID 125 (P): HA 4.335 4.335 4.386 -0.051 RESID 125 (P): C 176.614 176.614 176.750 -0.136 RESID 125 (P): CA 61.910 61.910 62.215 -0.305 RESID 125 (P): CB 34.358 34.358 32.401 1.957 RESID 126 (V): N 115.115 115.115 124.126 -9.011 RESID 126 (V): HA 3.492 3.492 3.907 -0.415 RESID 126 (V): C 176.393 176.393 177.259 -0.866 RESID 126 (V): CA 64.246 64.246 63.972 0.274 RESID 126 (V): CB 29.668 29.668 32.097 -2.429 RESID 126 (V): H 8.987 8.987 8.569 0.418 RESID 127 (G): N 106.990 106.990 107.566 -0.576 RESID 127 (G): CA 46.516 46.516 46.270 0.246 RESID 127 (G): H 7.916 7.916 8.586 -0.670 RESID 128 (E): N 121.676 121.676 121.297 0.379 RESID 128 (E): HA 4.002 4.002 3.910 0.092 RESID 128 (E): C 179.444 179.444 178.476 0.968 RESID 128 (E): CA 58.817 58.817 59.439 -0.622 RESID 128 (E): CB 29.082 29.082 28.818 0.264 RESID 128 (E): H 7.403 7.403 8.575 -1.172 RESID 129 (I): N 121.010 121.010 115.304 5.706 RESID 129 (I): HA 3.188 3.188 3.246 -0.058 RESID 129 (I): C 175.971 175.971 176.935 -0.964 RESID 129 (I): CA 65.846 65.846 64.552 1.294 RESID 129 (I): CB 39.058 39.058 36.763 2.295 RESID 129 (I): H 8.152 8.152 7.119 1.033 RESID 130 (Y): N 116.364 116.364 122.317 -5.953 RESID 130 (Y): HA 3.623 3.623 4.075 -0.452 RESID 130 (Y): C 178.526 178.526 177.149 1.377 RESID 130 (Y): H 7.470 7.470 7.145 0.325 RESID 131 (K): N 116.791 116.791 118.383 -1.592 RESID 131 (K): HA 3.678 3.678 3.847 -0.169 RESID 131 (K): C 177.608 177.608 179.178 -1.570 RESID 131 (K): CA 60.731 60.731 59.663 1.068 RESID 131 (K): CB 31.871 31.871 31.726 0.145 RESID 131 (K): H 7.896 7.896 8.793 -0.897 RESID 132 (R): N 117.302 117.302 120.212 -2.910 RESID 132 (R): HA 4.102 4.102 3.989 0.113 RESID 132 (R): CA 58.388 58.388 59.379 -0.991 RESID 132 (R): CB 28.943 28.943 29.976 -1.033 RESID 132 (R): H 7.443 7.443 7.526 -0.083 RESID 133 (W): N 121.361 121.361 119.688 1.673 RESID 133 (W): HA 4.670 4.670 4.455 0.215 RESID 133 (W): C 178.129 178.129 179.005 -0.876 RESID 133 (W): CA 59.110 59.110 59.265 -0.155 RESID 133 (W): CB 27.929 27.929 28.824 -0.895 RESID 133 (W): H 8.062 8.062 7.771 0.291 RESID 134 (I): N 119.252 119.252 119.794 -0.542 RESID 134 (I): HA 3.542 3.542 3.410 0.132 RESID 134 (I): C 178.129 178.129 177.971 0.158 RESID 134 (I): CA 65.553 65.553 65.981 -0.428 RESID 134 (I): CB 37.875 37.875 37.596 0.279 RESID 134 (I): H 8.416 8.416 8.628 -0.212 RESID 135 (I): N 121.051 121.051 119.513 1.538 RESID 135 (I): HA 3.471 3.471 3.697 -0.226 RESID 135 (I): C 178.625 178.625 178.369 0.256 RESID 135 (I): CA 65.418 65.418 64.195 1.223 RESID 135 (I): CB 38.472 38.472 36.746 1.726 RESID 135 (I): H 8.681 8.681 7.885 0.796 RESID 136 (L): N 121.715 121.715 120.949 0.766 RESID 136 (L): HA 4.254 4.254 3.962 0.292 RESID 136 (L): C 180.560 180.560 179.140 1.420 RESID 136 (L): CA 58.817 58.817 58.733 0.084 RESID 136 (L): CB 41.244 41.244 41.541 -0.297 RESID 136 (L): H 8.291 8.291 8.252 0.039 RESID 137 (G): N 107.650 107.650 106.457 1.193 RESID 137 (G): C 175.351 175.351 175.987 -0.636 RESID 137 (G): CA 44.916 44.916 47.241 -2.325 RESID 137 (G): H 8.020 8.020 8.158 -0.138 RESID 138 (L): N 121.051 121.051 121.996 -0.945 RESID 138 (L): HA 3.936 3.936 3.917 0.019 RESID 138 (L): C 178.699 178.699 179.221 -0.522 RESID 138 (L): CA 58.974 58.974 58.300 0.674 RESID 138 (L): CB 41.355 41.355 41.645 -0.290 RESID 138 (L): H 9.388 9.388 8.058 1.330 RESID 139 (N): N 115.739 115.739 116.947 -1.208 RESID 139 (N): HA 4.372 4.372 4.417 -0.045 RESID 139 (N): C 177.583 177.583 177.584 -0.001 RESID 139 (N): CA 57.645 57.645 56.792 0.853 RESID 139 (N): CB 38.388 38.388 38.564 -0.176 RESID 139 (N): H 8.476 8.476 8.360 0.116 RESID 140 (K): N 119.252 119.252 120.448 -1.196 RESID 140 (K): HA 4.096 4.096 4.011 0.085 RESID 140 (K): C 177.558 177.558 178.616 -1.058 RESID 140 (K): CA 59.565 59.565 59.437 0.128 RESID 140 (K): CB 32.599 32.599 32.471 0.128 RESID 140 (K): H 7.523 7.523 7.534 -0.011 RESID 141 (I): N 120.307 120.307 120.173 0.134 RESID 141 (I): HA 3.753 3.753 3.616 0.137 RESID 141 (I): C 178.055 178.055 177.980 0.075 RESID 141 (I): CA 65.854 65.854 65.327 0.527 RESID 141 (I): CB 37.887 37.887 38.099 -0.212 RESID 141 (I): H 7.690 7.690 8.423 -0.733 RESID 142 (V): N 118.900 118.900 118.519 0.381 RESID 142 (V): HA 3.964 3.964 2.898 1.066 RESID 142 (V): C 178.179 178.179 177.694 0.485 RESID 142 (V): CA 64.862 64.862 65.938 -1.076 RESID 142 (V): CB 31.579 31.579 31.864 -0.285 RESID 142 (V): H 8.565 8.565 8.185 0.380 RESID 143 (R): N 117.846 117.846 119.548 -1.702 RESID 143 (R): HA 4.133 4.133 3.971 0.162 RESID 143 (R): C 178.699 178.699 178.858 -0.159 RESID 143 (R): CA 58.393 58.393 58.628 -0.235 RESID 143 (R): H 7.442 7.442 7.737 -0.295 RESID 144 (M): N 117.846 117.846 118.479 -0.633 RESID 144 (M): HA 4.177 4.177 4.066 0.111 RESID 144 (M): C 176.715 176.715 176.761 -0.046 RESID 144 (M): CA 57.059 57.059 58.492 -1.433 RESID 144 (M): CB 32.599 32.599 33.083 -0.484 RESID 144 (M): H 7.772 7.772 7.386 0.386 RESID 145 (Y): N 116.989 116.989 111.943 5.046 RESID 145 (Y): HA 4.567 4.567 4.720 -0.153 RESID 145 (Y): C 175.673 175.673 174.660 1.013 RESID 145 (Y): CA 57.806 57.806 55.273 2.533 RESID 145 (Y): CB 38.461 38.461 37.767 0.693 RESID 145 (Y): H 7.903 7.903 6.916 0.987 RESID 146 (S): N 117.315 117.315 116.696 0.619 RESID 146 (S): HA 4.753 4.753 5.000 -0.247 RESID 146 (S): CA 55.888 55.888 54.789 1.099 RESID 146 (S): CB 63.503 63.503 64.638 -1.135 RESID 146 (S): H 7.782 7.782 7.633 0.149 RESID 147 (P): HA 4.112 4.112 4.540 -0.428 RESID 147 (P): C 177.360 177.360 178.150 -0.790 RESID 147 (P): CA 62.489 62.489 64.031 -1.542 RESID 147 (P): CB 31.142 31.142 32.274 -1.132 RESID 148 (T): N 114.330 114.330 109.995 4.335 RESID 148 (T): HA 4.215 4.215 4.096 0.119 RESID 148 (T): C 174.234 174.234 176.459 -2.225 RESID 148 (T): CA 61.910 61.910 64.629 -2.719 RESID 148 (T): CB 68.944 68.944 68.195 0.748 RESID 148 (T): H 8.090 8.090 8.187 -0.097 RESID 149 (S): N 116.989 116.989 117.927 -0.938 RESID 149 (S): HA 4.455 4.455 4.240 0.215 RESID 149 (S): C 178.575 178.575 176.541 2.034 RESID 149 (S): CA 57.499 57.499 60.832 -3.333 RESID 149 (S): CB 64.089 64.089 63.048 1.041 RESID 149 (S): H 8.250 8.250 7.696 0.554 RESID 150 (I): N 122.301 122.301 122.610 -0.309 RESID 150 (I): HA 4.074 4.074 3.810 0.264 RESID 150 (I): C 178.451 178.451 177.568 0.883 RESID 150 (I): CA 60.867 60.867 63.162 -2.295 RESID 150 (I): CB 40.220 40.220 36.921 3.299 RESID 150 (I): H 7.877 7.877 7.709 0.168 RESID 151 (L): N 118.864 118.864 117.589 1.275 RESID 151 (L): HA 3.853 3.853 4.170 -0.317 RESID 151 (L): C 177.608 177.608 177.714 -0.106 RESID 151 (L): CA 57.217 57.217 57.663 -0.446 RESID 151 (L): CB 40.788 40.788 40.757 0.031 RESID 151 (L): H 7.544 7.544 7.420 0.124 RESID 152 (D): N 115.736 115.736 119.650 -3.914 RESID 152 (D): HA 4.624 4.624 4.538 0.086 RESID 152 (D): C 175.772 175.772 176.850 -1.078 RESID 152 (D): CA 53.252 53.252 56.163 -2.911 RESID 152 (D): CB 40.410 40.410 41.433 -1.023 RESID 152 (D): H 7.610 7.610 7.653 -0.043 RESID 153 (I): N 121.699 121.699 121.725 -0.026 RESID 153 (I): HA 4.151 4.151 4.428 -0.277 RESID 153 (I): C 173.713 173.713 175.020 -1.307 RESID 153 (I): CA 59.402 59.402 61.030 -1.628 RESID 153 (I): CB 35.093 35.093 37.284 -2.191 RESID 153 (I): H 7.406 7.406 7.518 -0.112 RESID 154 (R): N 124.877 124.877 124.359 0.518 RESID 154 (R): HA 4.750 4.750 4.969 -0.219 RESID 154 (R): C 175.723 175.723 175.047 0.676 RESID 154 (R): CA 53.838 53.838 54.155 -0.317 RESID 154 (R): CB 30.272 30.272 33.658 -3.386 RESID 154 (R): H 8.193 8.193 7.815 0.378 RESID 155 (Q): N 126.363 126.363 125.078 1.285 RESID 155 (Q): HA 3.720 3.720 3.982 -0.262 RESID 155 (Q): C 177.037 177.037 175.310 1.727 RESID 155 (Q): CA 54.875 54.875 55.293 -0.418 RESID 155 (Q): CB 26.151 26.151 28.654 -2.503 RESID 155 (Q): H 7.647 7.647 7.989 -0.342 RESID 156 (G): N 116.439 116.439 114.689 1.750 RESID 156 (G): CA 44.465 44.465 43.551 0.914 RESID 156 (G): H 9.772 9.772 8.021 1.751 RESID 157 (P): HA 4.372 4.372 4.308 0.064 RESID 157 (P): C 178.551 178.551 177.026 1.525 RESID 157 (P): CA 64.832 64.832 64.979 -0.147 RESID 157 (P): CB 30.857 30.857 32.228 -1.371 RESID 158 (K): N 116.364 116.364 117.852 -1.488 RESID 158 (K): HA 4.277 4.277 4.498 -0.221 RESID 158 (K): C 175.499 175.499 176.215 -0.716 RESID 158 (K): CA 54.423 54.423 55.590 -1.167 RESID 158 (K): CB 31.427 31.427 32.312 -0.885 RESID 158 (K): H 8.511 8.511 8.237 0.274 RESID 159 (E): N 125.580 125.580 121.423 4.157 RESID 159 (E): HA 4.537 4.537 4.729 -0.192 RESID 159 (E): CA 54.874 54.874 53.630 1.244 RESID 159 (E): CB 30.993 30.993 30.340 0.653 RESID 159 (E): H 6.922 6.922 7.772 -0.850 RESID 160 (P): HA 4.556 4.556 4.592 -0.036 RESID 160 (P): C 177.410 177.410 176.835 0.575 RESID 161 (F): N 128.041 128.041 128.138 -0.097 RESID 161 (F): HA 4.381 4.381 4.261 0.120 RESID 161 (F): C 176.740 176.740 176.635 0.105 RESID 161 (F): CA 61.910 61.910 61.094 0.816 RESID 161 (F): CB 38.608 38.608 39.632 -1.024 RESID 161 (F): H 9.424 9.424 8.796 0.628 RESID 162 (R): N 115.115 115.115 119.492 -4.377 RESID 162 (R): HA 3.711 3.711 3.843 -0.132 RESID 162 (R): C 177.162 177.162 177.554 -0.392 RESID 162 (R): CA 59.695 59.695 58.931 0.764 RESID 162 (R): CB 29.646 29.646 29.059 0.587 RESID 162 (R): H 8.989 8.989 8.611 0.378 RESID 163 (D): N 118.239 118.239 117.943 0.296 RESID 163 (D): HA 4.302 4.302 4.501 -0.199 RESID 163 (D): C 178.055 178.055 178.200 -0.145 RESID 163 (D): CA 56.474 56.474 56.815 -0.341 RESID 163 (D): CB 39.644 39.644 40.247 -0.603 RESID 163 (D): H 6.863 6.863 8.100 -1.237 RESID 164 (Y): N 124.174 124.174 120.646 3.528 RESID 164 (Y): HA 4.455 4.455 4.168 0.287 RESID 164 (Y): C 177.459 177.459 178.284 -0.825 RESID 164 (Y): CA 57.217 57.217 62.038 -4.821 RESID 164 (Y): CB 37.729 37.729 38.635 -0.906 RESID 164 (Y): H 7.469 7.469 7.962 -0.493 RESID 165 (V): N 119.955 119.955 118.640 1.315 RESID 165 (V): HA 2.690 2.690 3.567 -0.877 RESID 165 (V): C 177.658 177.658 176.682 0.976 RESID 165 (V): CA 66.013 66.013 66.373 -0.360 RESID 165 (V): CB 30.857 30.857 31.516 -0.659 RESID 165 (V): H 8.153 8.153 8.383 -0.230 RESID 166 (D): N 117.302 117.302 119.197 -1.895 RESID 166 (D): HA 4.389 4.389 3.920 0.469 RESID 166 (D): C 176.219 176.219 178.095 -1.876 RESID 166 (D): CA 57.220 57.220 57.182 0.038 RESID 166 (D): CB 40.220 40.220 40.672 -0.452 RESID 166 (D): H 7.444 7.444 7.359 0.085 RESID 167 (R): N 119.489 119.489 118.511 0.978 RESID 167 (R): HA 4.114 4.114 3.988 0.126 RESID 167 (R): C 176.293 176.293 178.458 -2.165 RESID 167 (R): CA 59.402 59.402 58.141 1.261 RESID 167 (R): CB 30.114 30.114 29.902 0.211 RESID 167 (R): H 7.845 7.845 7.481 0.364 RESID 168 (F): N 123.864 123.864 123.042 0.822 RESID 168 (F): HA 3.804 3.804 4.108 -0.304 RESID 168 (F): C 177.087 177.087 176.730 0.357 RESID 168 (F): CA 61.453 61.453 61.995 -0.542 RESID 168 (F): CB 36.715 36.715 39.110 -2.395 RESID 168 (F): H 8.912 8.912 7.565 1.347 RESID 169 (Y): N 116.052 116.052 116.205 -0.153 RESID 169 (Y): HA 4.033 4.033 4.335 -0.302 RESID 169 (Y): C 175.673 175.673 177.742 -2.069 RESID 169 (Y): CA 61.317 61.317 58.987 2.330 RESID 169 (Y): CB 36.703 36.703 37.345 -0.642 RESID 169 (Y): H 8.517 8.517 7.887 0.630 RESID 170 (K): N 121.676 121.676 120.989 0.687 RESID 170 (K): HA 3.978 3.978 4.017 -0.039 RESID 170 (K): C 176.219 176.219 178.322 -2.103 RESID 170 (K): CA 59.695 59.695 60.008 -0.313 RESID 170 (K): CB 31.871 31.871 32.078 -0.207 RESID 170 (K): H 8.295 8.295 7.111 1.184 RESID 171 (T): N 116.791 116.791 116.203 0.588 RESID 171 (T): HA 3.951 3.951 3.989 -0.038 RESID 171 (T): C 179.096 179.096 176.809 2.287 RESID 171 (T): CA 66.432 66.432 66.437 -0.005 RESID 171 (T): CB 67.896 67.896 68.588 -0.692 RESID 171 (T): H 7.607 7.607 7.780 -0.173 RESID 172 (L): N 122.768 122.768 121.575 1.193 RESID 172 (L): HA 3.820 3.820 4.061 -0.241 RESID 172 (L): C 176.913 176.913 178.672 -1.759 RESID 172 (L): CA 57.352 57.352 57.410 -0.058 RESID 172 (L): CB 41.537 41.537 41.773 -0.236 RESID 172 (L): H 7.874 7.874 7.771 0.103 RESID 173 (R): N 116.663 116.663 119.686 -3.023 RESID 173 (R): HA 4.135 4.135 4.051 0.084 RESID 173 (R): C 178.055 178.055 178.229 -0.174 RESID 173 (R): CA 57.645 57.645 59.063 -1.418 RESID 173 (R): CB 29.235 29.235 30.106 -0.871 RESID 173 (R): H 7.899 7.899 8.244 -0.345 RESID 174 (A): N 121.051 121.051 120.716 0.335 RESID 174 (A): HA 4.210 4.210 4.121 0.089 RESID 174 (A): C 175.648 175.648 177.472 -1.824 RESID 174 (A): CA 52.959 52.959 53.777 -0.818 RESID 174 (A): CB 17.520 17.520 19.047 -1.527 RESID 174 (A): H 7.520 7.520 7.778 -0.258 RESID 175 (E): N 117.846 117.846 117.070 0.776 RESID 175 (E): HA 4.239 4.239 4.566 -0.327 RESID 175 (E): C 176.765 176.765 175.298 1.467 RESID 175 (E): CA 55.888 55.888 55.147 0.741 RESID 175 (E): CB 29.082 29.082 31.160 -2.078 RESID 175 (E): H 7.782 7.782 7.628 0.154 RESID 176 (Q): N 118.239 118.239 117.496 0.743 RESID 176 (Q): HA 4.163 4.163 4.614 -0.451 RESID 176 (Q): C 178.551 178.551 174.684 3.867 RESID 176 (Q): CA 55.595 55.595 54.697 0.898 RESID 176 (Q): CB 27.982 27.982 31.580 -3.598 RESID 176 (Q): H 8.089 8.089 8.317 -0.228 RESID 177 (A): N 122.768 122.768 125.032 -2.264 RESID 177 (A): HA 4.285 4.285 4.501 -0.216 RESID 177 (A): C 176.616 176.616 176.722 -0.106 RESID 177 (A): CA 53.720 53.720 51.841 1.879 RESID 177 (A): CB 17.944 17.944 19.437 -1.493 RESID 177 (A): H 7.859 7.859 8.369 -0.510 RESID 178 (S): N 114.490 114.490 114.492 -0.002 RESID 178 (S): HA 4.356 4.356 4.595 -0.239 RESID 178 (S): C 174.706 174.706 174.237 0.469 RESID 178 (S): CA 57.645 57.645 58.239 -0.594 RESID 178 (S): CB 63.796 63.796 63.814 -0.018 RESID 178 (S): H 8.086 8.086 8.808 -0.722 RESID 179 (Q): N 120.739 120.739 121.813 -1.074 RESID 179 (Q): HA 4.135 4.135 4.460 -0.325 RESID 179 (Q): C 177.286 177.286 175.103 2.183 RESID 179 (Q): CA 56.474 56.474 55.979 0.495 RESID 179 (Q): CB 28.064 28.064 29.920 -1.856 RESID 179 (Q): H 8.469 8.469 8.040 0.429 RESID 180 (E): N 118.864 118.864 121.361 -2.497 RESID 180 (E): HA 4.199 4.199 4.632 -0.433 RESID 180 (E): C 177.583 177.583 174.541 3.042 RESID 180 (E): CA 57.059 57.059 56.740 0.319 RESID 180 (E): CB 28.650 28.650 30.651 -2.001 RESID 180 (E): H 8.387 8.387 8.303 0.084 RESID 181 (V): N 120.114 120.114 119.902 0.212 RESID 181 (V): HA 3.917 3.917 4.434 -0.517 RESID 181 (V): C 178.228 178.228 175.819 2.409 RESID 181 (V): CA 62.917 62.917 61.056 1.861 RESID 181 (V): CB 31.647 31.647 32.732 -1.085 RESID 181 (V): H 7.685 7.685 8.086 -0.401 RESID 182 (K): N 118.552 118.552 125.303 -6.751 RESID 182 (K): HA 4.129 4.129 4.441 -0.312 RESID 182 (K): C 177.930 177.930 177.185 0.745 RESID 182 (K): CA 56.766 56.766 57.103 -0.337 RESID 182 (K): CB 31.579 31.579 33.116 -1.537 RESID 182 (K): H 8.447 8.447 8.490 -0.043 RESID 183 (N): N 118.864 118.864 115.068 3.796 RESID 183 (N): HA 4.670 4.670 4.725 -0.055 RESID 183 (N): C 178.327 178.327 175.445 2.882 RESID 183 (N): CA 53.545 53.545 53.702 -0.157 RESID 183 (N): CB 37.729 37.729 39.456 -1.727 RESID 183 (N): H 8.464 8.464 8.155 0.309 RESID 184 (A): N 122.301 122.301 124.135 -1.834 RESID 184 (A): HA 4.187 4.187 4.408 -0.221 RESID 184 (A): C 175.896 175.896 179.198 -3.302 RESID 184 (A): CA 52.666 52.666 53.935 -1.269 RESID 184 (A): CB 17.520 17.520 18.314 -0.794 RESID 184 (A): H 8.087 8.087 8.464 -0.377 RESID 185 (A): N 121.989 121.989 122.269 -0.280 RESID 185 (A): HA 4.295 4.295 4.046 0.249 RESID 185 (A): C 176.070 176.070 179.875 -3.805 RESID 185 (A): CA 52.959 52.959 55.356 -2.397 RESID 185 (A): CB 17.227 17.227 18.449 -1.222 RESID 185 (A): H 8.254 8.254 8.321 -0.067 RESID 186 (T): N 114.177 114.177 114.174 0.003 RESID 186 (T): HA 3.932 3.932 4.269 -0.337 RESID 186 (T): C 180.064 180.064 176.456 3.608 RESID 186 (T): CA 64.246 64.246 67.075 -2.829 RESID 186 (T): CB 68.482 68.482 69.034 -0.552 RESID 186 (T): H 8.093 8.093 7.840 0.253 RESID 187 (E): N 118.864 118.864 122.558 -3.694 RESID 187 (E): HA 4.037 4.037 4.002 0.035 RESID 187 (E): C 177.831 177.831 178.407 -0.576 RESID 187 (E): CA 58.524 58.524 59.843 -1.319 RESID 187 (E): CB 28.064 28.064 29.155 -1.091 RESID 187 (E): H 8.398 8.398 7.891 0.507 RESID 188 (T): N 111.677 111.677 117.041 -5.364 RESID 188 (T): HA 3.956 3.956 4.185 -0.229 RESID 188 (T): C 176.268 176.268 176.441 -0.173 RESID 188 (T): CA 64.381 64.381 66.520 -2.139 RESID 188 (T): CB 68.482 68.482 68.817 -0.335 RESID 188 (T): H 7.636 7.636 8.358 -0.722 RESID 189 (L): N 122.301 122.301 123.356 -1.055 RESID 189 (L): HA 4.105 4.105 4.199 -0.094 RESID 189 (L): C 177.261 177.261 178.476 -1.215 RESID 189 (L): CA 56.766 56.766 58.998 -2.232 RESID 189 (L): CB 41.829 41.829 42.129 -0.300 RESID 189 (L): H 7.878 7.878 7.697 0.181 RESID 190 (L): N 119.489 119.489 119.965 -0.476 RESID 190 (L): HA 3.521 3.521 3.290 0.231 RESID 190 (L): C 177.583 177.583 178.259 -0.676 RESID 190 (L): CA 57.220 57.220 57.646 -0.426 RESID 190 (L): CB 41.392 41.392 41.531 -0.139 RESID 190 (L): H 7.512 7.512 8.241 -0.729 RESID 191 (V): N 116.364 116.364 118.084 -1.720 RESID 191 (V): HA 3.604 3.604 3.630 -0.026 RESID 191 (V): C 177.286 177.286 176.869 0.417 RESID 191 (V): CA 66.013 66.013 65.942 0.071 RESID 191 (V): CB 31.286 31.286 32.012 -0.726 RESID 191 (V): H 7.480 7.480 7.550 -0.070 RESID 192 (Q): N 116.403 116.403 117.527 -1.124 RESID 192 (Q): HA 3.831 3.831 4.147 -0.316 RESID 192 (Q): C 177.534 177.534 176.920 0.614 RESID 192 (Q): CA 58.974 58.974 58.336 0.638 RESID 192 (Q): CB 30.857 30.857 29.270 1.587 RESID 192 (Q): H 7.765 7.765 8.127 -0.362 RESID 193 (N): N 115.115 115.115 117.042 -1.927 RESID 193 (N): HA 4.827 4.827 4.606 0.221 RESID 193 (N): C 181.379 181.379 175.692 5.687 RESID 193 (N): CA 52.080 52.080 54.788 -2.708 RESID 193 (N): CB 37.729 37.729 39.355 -1.626 RESID 193 (N): H 7.768 7.768 7.949 -0.181 RESID 194 (A): N 124.176 124.176 122.693 1.483 RESID 194 (A): HA 4.270 4.270 4.188 0.082 RESID 194 (A): C 175.648 175.648 176.577 -0.929 RESID 194 (A): CA 51.202 51.202 51.221 -0.019 RESID 194 (A): CB 18.556 18.556 19.616 -1.060 RESID 194 (A): H 7.217 7.217 7.813 -0.596 RESID 195 (N): N 119.177 119.177 116.685 2.492 RESID 195 (N): HA 4.534 4.534 4.500 0.034 RESID 195 (N): CA 50.909 50.909 52.054 -1.145 RESID 195 (N): CB 34.800 34.800 37.399 -2.599 RESID 195 (N): H 8.992 8.992 8.205 0.787 RESID 196 (P): HA 4.269 4.269 4.283 -0.014 RESID 196 (P): C 178.824 178.824 178.570 0.254 RESID 196 (P): CA 65.553 65.553 65.491 0.062 RESID 196 (P): CB 31.579 31.579 31.946 -0.367 RESID 197 (D): N 114.802 114.802 119.226 -4.424 RESID 197 (D): HA 4.292 4.292 4.406 -0.114 RESID 197 (D): C 179.022 179.022 177.919 1.103 RESID 197 (D): CA 56.307 56.307 58.431 -2.123 RESID 197 (D): CB 40.806 40.806 40.573 0.233 RESID 197 (D): H 7.623 7.623 8.953 -1.330 RESID 198 (C): N 115.739 115.739 116.820 -1.081 RESID 198 (C): HA 4.243 4.243 4.074 0.169 RESID 198 (C): C 176.343 176.343 176.265 0.078 RESID 198 (C): CA 62.917 62.917 61.304 1.613 RESID 198 (C): CB 27.323 27.323 27.542 -0.219 RESID 198 (C): H 8.469 8.469 8.117 0.352 RESID 199 (K): N 121.051 121.051 121.092 -0.041 RESID 199 (K): HA 4.202 4.202 3.930 0.272 RESID 199 (K): C 176.616 176.616 178.351 -1.735 RESID 199 (K): CA 59.560 59.560 60.057 -0.497 RESID 199 (K): CB 31.579 31.579 31.759 -0.180 RESID 199 (K): H 9.401 9.401 7.900 1.501 RESID 200 (T): N 112.302 112.302 116.162 -3.860 RESID 200 (T): HA 3.728 3.728 4.049 -0.321 RESID 200 (T): C 176.318 176.318 177.167 -0.849 RESID 200 (T): CA 66.139 66.139 66.958 -0.819 RESID 200 (T): CB 68.189 68.189 68.570 -0.381 RESID 200 (T): H 7.512 7.512 7.883 -0.371 RESID 201 (I): N 121.676 121.676 121.003 0.673 RESID 201 (I): HA 3.587 3.587 3.770 -0.183 RESID 201 (I): C 177.261 177.261 177.507 -0.246 RESID 201 (I): CA 64.246 64.246 64.836 -0.590 RESID 201 (I): CB 37.143 37.143 37.883 -0.740 RESID 201 (I): H 6.704 6.704 7.411 -0.707 RESID 202 (L): N 118.239 118.239 121.535 -3.296 RESID 202 (L): HA 3.682 3.682 3.994 -0.312 RESID 202 (L): C 178.228 178.228 178.342 -0.114 RESID 202 (L): CA 56.766 56.766 58.397 -1.631 RESID 202 (L): CB 41.829 41.829 41.571 0.258 RESID 202 (L): H 8.421 8.421 8.243 0.178 RESID 203 (K): N 118.425 118.425 118.469 -0.044 RESID 203 (K): HA 3.936 3.936 4.051 -0.115 RESID 203 (K): C 178.253 178.253 178.722 -0.469 RESID 203 (K): CA 58.231 58.231 58.896 -0.665 RESID 203 (K): CB 30.993 30.993 31.853 -0.860 RESID 203 (K): H 8.403 8.403 8.215 0.188 RESID 204 (A): N 119.177 119.177 121.512 -2.335 RESID 204 (A): HA 4.181 4.181 4.270 -0.089 RESID 204 (A): C 178.699 178.699 178.895 -0.196 RESID 204 (A): CA 53.116 53.116 53.777 -0.661 RESID 204 (A): CB 17.227 17.227 18.553 -1.326 RESID 204 (A): H 7.061 7.061 7.386 -0.325 RESID 205 (L): N 117.302 117.302 119.185 -1.883 RESID 205 (L): HA 4.094 4.094 4.155 -0.061 RESID 205 (L): C 178.303 178.303 177.114 1.189 RESID 205 (L): CA 56.045 56.045 55.586 0.459 RESID 205 (L): CB 41.392 41.392 42.722 -1.331 RESID 205 (L): H 7.329 7.329 7.608 -0.279 RESID 206 (G): N 103.866 103.866 106.383 -2.517 RESID 206 (G): CA 43.880 43.880 44.063 -0.183 RESID 206 (G): H 7.355 7.355 7.476 -0.121 RESID 207 (P): HA 4.451 4.451 4.337 0.115 RESID 207 (P): C 178.055 178.055 177.668 0.387 RESID 207 (P): CA 62.917 62.917 62.712 0.205 RESID 207 (P): CB 30.700 30.700 32.143 -1.443 RESID 208 (G): N 109.178 109.178 107.638 1.540 RESID 208 (G): CA 44.758 44.758 45.465 -0.707 RESID 208 (G): H 8.684 8.684 8.689 -0.005 RESID 209 (A): N 122.926 122.926 121.867 1.059 RESID 209 (A): HA 4.337 4.337 4.206 0.131 RESID 209 (A): C 177.608 177.608 177.764 -0.156 RESID 209 (A): CA 52.531 52.531 52.463 0.068 RESID 209 (A): CB 17.970 17.970 19.616 -1.645 RESID 209 (A): H 7.053 7.053 7.641 -0.588 RESID 210 (T): N 112.615 112.615 117.966 -5.351 RESID 210 (T): HA 4.356 4.356 4.464 -0.108 RESID 210 (T): C 174.904 174.904 176.166 -1.262 RESID 210 (T): CA 59.560 59.560 61.006 -1.446 RESID 210 (T): CB 70.703 70.703 70.414 0.289 RESID 210 (T): H 8.467 8.467 8.181 0.286 RESID 211 (L): N 121.989 121.989 123.202 -1.213 RESID 211 (L): HA 4.262 4.262 3.988 0.274 RESID 211 (L): C 179.002 179.002 178.771 0.231 RESID 211 (L): CA 57.352 57.352 58.407 -1.055 RESID 211 (L): CB 40.072 40.072 40.790 -0.718 RESID 211 (L): H 8.837 8.837 8.709 0.128 RESID 212 (E): N 117.011 117.011 118.325 -1.314 RESID 212 (E): HA 3.943 3.943 3.955 -0.012 RESID 212 (E): C 181.230 181.230 178.867 2.363 RESID 212 (E): CA 59.695 59.695 59.574 0.121 RESID 212 (E): CB 28.357 28.357 29.079 -0.722 RESID 212 (E): H 8.505 8.505 8.847 -0.342 RESID 213 (E): N 120.427 120.427 119.852 0.575 RESID 213 (E): HA 3.874 3.874 4.110 -0.236 RESID 213 (E): C 180.014 180.014 179.035 0.979 RESID 213 (E): CA 58.524 58.524 58.974 -0.450 RESID 213 (E): CB 29.384 29.384 29.600 -0.216 RESID 213 (E): H 7.690 7.690 7.774 -0.084 RESID 214 (M): N 118.552 118.552 118.959 -0.407 RESID 214 (M): HA 4.019 4.019 3.990 0.029 RESID 214 (M): C 177.335 177.335 178.631 -1.296 RESID 214 (M): CA 59.695 59.695 59.904 -0.209 RESID 214 (M): CB 32.164 32.164 32.762 -0.598 RESID 214 (M): H 8.446 8.446 8.537 -0.091 RESID 215 (M): N 116.364 116.364 118.615 -2.251 RESID 215 (M): HA 4.119 4.119 4.264 -0.145 RESID 215 (M): C 174.284 174.284 178.244 -3.960 RESID 215 (M): CA 58.524 58.524 59.320 -0.796 RESID 215 (M): CB 31.871 31.871 32.040 -0.169 RESID 215 (M): H 8.514 8.514 8.305 0.209 RESID 216 (T): N 116.052 116.052 115.970 0.082 RESID 216 (T): HA 3.788 3.788 3.999 -0.211 RESID 216 (T): C 176.616 176.616 176.487 0.129 RESID 216 (T): CA 65.553 65.553 66.942 -1.389 RESID 216 (T): CB 67.896 67.896 68.451 -0.555 RESID 216 (T): H 8.255 8.255 7.809 0.446 RESID 217 (A): N 122.301 122.301 123.680 -1.379 RESID 217 (A): HA 4.229 4.229 4.244 -0.015 RESID 217 (A): C 180.064 180.064 179.211 0.853 RESID 217 (A): CA 54.289 54.289 55.059 -0.770 RESID 217 (A): CB 18.106 18.106 18.087 0.019 RESID 217 (A): H 7.874 7.874 8.068 -0.194 RESID 218 (C): N 110.115 110.115 117.664 -7.549 RESID 218 (C): HA 4.302 4.302 4.060 0.242 RESID 218 (C): C 175.400 175.400 176.955 -1.555 RESID 218 (C): CA 59.565 59.565 61.928 -2.363 RESID 218 (C): CB 27.949 27.949 27.768 0.181 RESID 218 (C): H 7.271 7.271 8.114 -0.843 RESID 219 (Q): N 121.364 121.364 118.866 2.498 RESID 219 (Q): HA 4.186 4.186 4.303 -0.117 RESID 219 (Q): C 176.442 176.442 178.031 -1.589 RESID 219 (Q): CA 57.803 57.803 57.956 -0.153 RESID 219 (Q): CB 27.920 27.920 28.703 -0.783 RESID 219 (Q): H 7.425 7.425 7.929 -0.504 RESID 220 (G): N 109.490 109.490 108.665 0.825 RESID 220 (G): C 177.355 177.355 175.161 2.194 RESID 220 (G): CA 44.465 44.465 45.619 -1.154 RESID 220 (G): H 8.597 8.597 7.978 0.619 RESID 221 (V): N 120.114 120.114 120.646 -0.532 RESID 221 (V): HA 3.888 3.888 4.093 -0.205 RESID 221 (V): C 176.938 176.938 175.528 1.410 RESID 221 (V): CA 62.624 62.624 62.245 0.379 RESID 221 (V): CB 30.407 30.407 33.002 -2.595 RESID 221 (V): H 7.284 7.284 7.468 -0.184 RESID 222 (G): N 115.427 115.427 112.856 2.571 RESID 222 (G): C 174.036 174.036 173.874 0.162 RESID 222 (G): CA 44.173 44.173 45.017 -0.844 RESID 222 (G): H 8.665 8.665 8.426 0.239 RESID 223 (G): N 107.928 107.928 107.616 0.312 RESID 223 (G): CA 43.158 43.158 44.391 -1.233 RESID 223 (G): H 7.913 7.913 7.760 0.153 RESID 224 (P): HA 4.418 4.418 4.520 -0.102 RESID 224 (P): C 177.806 177.806 177.764 0.042 RESID 224 (P): CA 62.624 62.624 62.935 -0.311 RESID 224 (P): CB 30.441 30.441 32.072 -1.631 RESID 225 (G): N 108.553 108.553 108.091 0.462 RESID 225 (G): C 173.962 173.962 173.914 0.048 RESID 225 (G): CA 44.758 44.758 45.377 -0.619 RESID 225 (G): H 8.449 8.449 8.531 -0.082 RESID 226 (H): N 118.239 118.239 120.133 -1.894 RESID 226 (H): HA 4.584 4.584 4.751 -0.167 RESID 226 (H): C 174.433 174.433 175.095 -0.662 RESID 226 (H): CA 55.302 55.302 55.349 -0.047 RESID 226 (H): CB 29.100 29.100 30.879 -1.779 RESID 226 (H): H 8.156 8.156 8.063 0.093 RESID 227 (K): N 121.676 121.676 125.071 -3.395 RESID 227 (K): HA 4.290 4.290 4.293 -0.003 RESID 227 (K): C 175.896 175.896 175.406 0.490 RESID 227 (K): CA 55.595 55.595 55.567 0.028 RESID 227 (K): CB 30.407 30.407 33.038 -2.631 RESID 227 (K): H 8.313 8.313 8.094 0.219 RESID 228 (A): N 124.801 124.801 122.622 2.179 RESID 228 (A): HA 4.229 4.229 4.233 -0.004 RESID 228 (A): C 177.509 177.509 177.483 0.026 RESID 228 (A): CA 51.202 51.202 52.501 -1.299 RESID 228 (A): CB 17.813 17.813 18.548 -0.735 RESID 228 (A): H 8.283 8.283 8.338 -0.055 RESID 229 (R): N 120.427 120.427 123.990 -3.563 RESID 229 (R): HA 4.326 4.326 4.248 0.078 RESID 229 (R): C 176.045 176.045 175.989 0.056 RESID 229 (R): CA 55.302 55.302 56.100 -0.798 RESID 229 (R): CB 28.064 28.064 31.007 -2.943 RESID 229 (R): H 8.328 8.328 8.460 -0.132 RESID 230 (V): N 121.051 121.051 119.824 1.227 RESID 230 (V): HA 4.067 4.067 4.265 -0.198 RESID 230 (V): C 173.143 173.143 176.130 -2.987 RESID 230 (V): CA 61.745 61.745 61.910 -0.165 RESID 230 (V): CB 31.579 31.579 32.510 -0.931 RESID 230 (V): H 8.043 8.043 8.310 -0.267 N HA C CA CB H RESID 2 (I): -0.340 0.000 0.309 -0.589 -3.708 0.753 RESID 3 (V): 0.309 -0.489 -1.217 1.795 -0.772 0.369 RESID 4 (Q): -4.850 0.015 1.667 0.597 2.666 -0.371 RESID 5 (N): 4.924 0.238 -1.861 -0.314 0.946 0.219 RESID 6 (L): 2.116 0.060 -0.426 -1.470 0.585 -0.069 RESID 7 (Q): -0.834 -0.136 0.044 -0.537 0.003 -0.654 RESID 8 (G): 1.531 ----- 1.004 0.077 ----- 0.585 RESID 9 (Q): 1.900 -0.302 1.198 1.046 -2.674 0.120 RESID 10 (M): -1.646 -0.248 -1.183 -0.078 -1.644 -0.351 RESID 11 (V): -1.381 -0.376 1.529 0.439 -4.655 0.206 RESID 12 (H): 0.004 -0.196 0.140 -0.035 -2.145 0.149 RESID 13 (Q): 2.074 0.190 -1.001 -0.120 1.725 -0.052 RESID 14 (A): -1.298 0.262 -0.051 0.671 -1.691 -0.024 RESID 15 (I): -1.309 0.072 -2.391 -1.919 -0.537 -0.787 RESID 16 (S): 3.000 -0.216 ----- -0.056 -0.625 -0.004 RESID 17 (P): ----- -0.253 0.006 -0.071 -0.654 ----- RESID 18 (R): -2.551 0.012 0.654 -1.742 -0.792 -0.868 RESID 19 (T): 3.986 -0.157 -0.145 -1.929 0.457 -0.247 RESID 20 (L): -0.476 0.114 -0.488 0.121 -0.722 0.491 RESID 21 (N): -1.408 -0.159 -1.995 -1.328 1.716 -0.059 RESID 22 (A): -1.164 0.065 0.706 0.366 -0.286 -0.487 RESID 23 (W): -0.112 0.535 -2.365 -3.449 0.208 -0.319 RESID 24 (V): -0.647 -0.509 -0.084 0.195 1.346 0.247 RESID 25 (K): -5.107 -0.010 -0.539 -0.644 -1.792 -0.527 RESID 26 (V): -1.123 0.187 -0.502 -1.347 -1.178 -0.239 RESID 27 (V): -0.081 -0.225 1.853 -0.267 -0.303 -0.353 RESID 28 (E): 2.359 -0.162 -0.841 0.300 -0.142 0.147 RESID 29 (E): -3.886 -0.046 0.574 -1.204 1.320 0.179 RESID 30 (K): -1.263 -0.241 1.120 0.781 -0.092 0.611 RESID 31 (A): 1.772 -0.268 -3.093 -2.559 -0.505 0.539 RESID 32 (F): -5.583 0.151 -2.167 -1.402 -2.154 -1.378 RESID 33 (S): 0.632 -0.057 ----- -0.921 -1.618 -1.075 RESID 34 (P): ----- -0.208 0.508 0.846 -0.292 ----- RESID 35 (E): -0.855 -0.219 2.177 1.346 0.857 -0.011 RESID 36 (V): -3.759 0.075 1.063 0.070 -0.492 0.686 RESID 37 (I): -2.768 -0.083 ----- 0.161 6.735 -0.288 RESID 38 (P): ----- 0.076 0.778 -1.376 -1.197 ----- RESID 39 (M): -2.957 0.205 -2.846 -0.839 -0.546 -0.648 RESID 40 (F): 2.305 0.183 1.030 1.583 4.257 0.332 RESID 41 (S): -1.768 -0.273 -0.310 0.309 -2.180 0.335 RESID 42 (A): -1.762 -0.120 0.048 0.932 -1.433 -0.217 RESID 43 (L): -2.528 -0.037 -2.113 -0.011 -0.500 -0.402 RESID 44 (S): -3.941 -0.781 0.161 1.582 -0.458 -0.773 RESID 45 (E): 1.758 -0.048 0.680 -0.386 -1.268 -0.345 RESID 46 (G): 0.168 ----- 0.378 0.682 ----- 0.220 RESID 47 (A): -5.657 0.435 2.165 -0.570 0.984 -0.738 RESID 48 (T): -5.018 -0.211 ----- 1.157 -3.807 0.761 RESID 49 (P): ----- ----- 0.105 ----- ----- ----- RESID 50 (Q): 0.679 0.055 1.563 0.201 -1.159 0.271 RESID 51 (D): -1.507 -0.068 -0.343 0.902 2.185 -0.261 RESID 52 (L): 0.999 0.378 -0.277 -0.724 0.122 0.645 RESID 53 (N): 1.365 0.066 0.571 1.062 -1.481 0.571 RESID 54 (T): 1.749 0.064 1.812 0.153 -0.394 0.357 RESID 55 (M): 1.924 -0.007 ----- 0.966 0.665 0.454 RESID 56 (L): 3.430 0.397 -0.672 1.354 -0.238 1.263 RESID 57 (N): -2.832 -0.030 -0.130 -0.845 -0.959 0.417 RESID 58 (T): -2.997 -0.250 -0.401 2.102 0.053 -0.428 RESID 59 (V): -1.003 0.026 -0.893 0.288 -0.517 -0.175 RESID 60 (G): 4.362 ----- ----- -0.538 ----- 0.295 RESID 61 (G): -1.622 ----- 0.670 0.587 ----- 0.110 RESID 62 (H): -3.136 -0.236 -0.408 2.371 -0.167 -0.268 RESID 63 (Q): -4.046 0.246 1.503 0.216 0.085 0.025 RESID 64 (A): -1.084 0.032 1.191 0.259 0.029 0.385 RESID 65 (A): 0.243 -0.083 -0.460 -0.472 -0.167 0.268 RESID 66 (M): -1.046 0.208 -0.571 -2.474 -1.247 -0.097 RESID 67 (Q): 1.550 0.052 0.459 -0.484 -1.164 0.003 RESID 68 (M): 1.954 0.080 ----- -0.208 -0.813 -0.234 RESID 69 (L): 0.845 -0.185 0.428 0.068 0.000 0.034 RESID 70 (K): -0.305 0.114 -0.536 -0.483 -0.162 0.299 RESID 71 (E): -0.083 -0.045 0.156 -0.351 -0.901 0.015 RESID 72 (T): 1.793 -0.137 0.507 0.287 0.537 -0.156 RESID 73 (I): 0.391 0.010 -0.691 -3.467 0.120 0.043 RESID 74 (N): -2.848 -0.336 0.911 -0.211 -0.866 0.237 RESID 75 (E): 2.581 0.096 -0.013 -0.346 -0.659 -0.436 RESID 76 (E): 0.642 0.395 0.091 -0.791 1.712 0.491 RESID 77 (A): 1.342 -0.340 -0.908 -1.122 -1.430 0.443 RESID 78 (A): -2.510 0.232 0.844 -1.349 0.161 -0.544 RESID 79 (E): 4.171 0.071 -2.275 -0.200 -0.617 -0.233 RESID 80 (W): -0.680 -0.195 1.743 0.903 ----- 0.062 RESID 81 (D): -1.096 -0.087 0.764 0.137 -0.699 -0.191 RESID 82 (R): -0.887 -0.154 -0.154 0.077 0.164 0.234 RESID 83 (L): 3.065 -0.436 -1.857 -1.413 -0.428 -0.217 RESID 84 (H): -1.356 -0.094 ----- 0.648 -2.155 0.037 RESID 85 (P): ----- 0.055 1.187 0.441 -0.837 ----- RESID 86 (V): -1.266 -0.139 0.476 1.210 -1.632 -0.007 RESID 87 (H): 0.086 0.003 -0.789 -0.819 0.477 0.612 RESID 88 (A): -0.759 -0.174 0.485 -1.348 -1.530 0.275 RESID 89 (G): -0.576 ----- ----- -0.446 ----- -0.129 RESID 90 (P): ----- -0.051 -0.404 0.647 -0.370 ----- RESID 91 (I): 0.424 0.316 -0.620 -2.442 1.450 -0.165 RESID 92 (A): -2.782 -0.466 ----- 1.145 -3.979 -0.003 RESID 93 (P): ----- -0.091 0.729 -0.594 -0.361 ----- RESID 94 (G): -2.713 ----- 0.208 0.196 ----- -0.178 RESID 95 (Q): -1.374 -0.232 0.003 -0.392 -2.702 -0.144 RESID 96 (M): -0.873 0.053 -0.462 -2.099 1.099 -0.182 RESID 97 (R): 2.023 0.227 -0.415 -1.907 -0.720 0.279 RESID 98 (E): 4.736 -0.511 ----- 0.610 -1.043 0.072 RESID 99 (P): ----- -0.216 0.563 -0.210 1.108 ----- RESID 100 (R): 3.116 -0.023 ----- -1.141 -4.230 1.850 RESID 101 (G): 7.945 ----- -0.469 0.781 ----- -1.741 RESID 102 (S): -0.994 -0.061 1.021 -0.317 -0.837 0.829 RESID 103 (D): 0.892 -0.193 0.970 0.081 -5.436 -0.739 RESID 104 (I): 3.049 -0.719 -3.486 -1.237 1.701 -0.917 RESID 105 (A): -6.154 -0.841 -0.401 -1.666 -1.917 -0.439 RESID 106 (G): -6.081 ----- -1.843 ----- ----- -1.112 RESID 107 (T): -0.411 0.637 1.361 -1.468 0.379 0.364 RESID 108 (T): -6.532 0.128 -0.669 -1.278 -0.409 -1.043 RESID 109 (S): -6.195 0.733 -0.205 -4.468 1.671 -0.438 RESID 110 (T): -4.005 -0.078 0.602 -1.645 -1.837 0.595 RESID 111 (L): -2.872 0.087 -1.088 -1.307 -0.471 -0.193 RESID 112 (Q): -3.635 -0.083 1.414 0.778 0.180 -0.732 RESID 113 (E): -1.412 -0.613 -1.633 ----- ----- -0.628 RESID 114 (Q): -3.102 0.211 0.416 -0.398 0.952 -0.531 RESID 115 (I): -1.725 0.179 1.219 -1.847 0.519 0.254 RESID 116 (G): 12.174 ----- 0.359 1.627 ----- -0.045 RESID 117 (W): -2.610 -0.031 0.316 2.816 -2.431 0.402 RESID 118 (M): -0.732 -0.003 -1.071 0.795 -1.939 0.344 RESID 119 (T): -8.030 0.476 -1.420 -2.763 0.814 -0.065 RESID 120 (H): 4.121 -0.423 -2.381 2.373 ----- -0.648 RESID 121 (N): -1.184 0.331 ----- -2.466 0.798 -0.982 RESID 122 (P): ----- ----- ----- ----- 2.336 ----- RESID 123 (P): ----- 0.201 0.484 0.498 0.570 ----- RESID 124 (I): -2.462 -0.052 ----- 1.497 1.262 0.887 RESID 125 (P): ----- -0.051 -0.136 -0.305 1.957 ----- RESID 126 (V): -9.011 -0.415 -0.866 0.274 -2.429 0.418 RESID 127 (G): -0.576 ----- ----- 0.246 ----- -0.670 RESID 128 (E): 0.379 0.092 0.968 -0.622 0.264 -1.172 RESID 129 (I): 5.706 -0.058 -0.964 1.294 2.295 1.033 RESID 130 (Y): -5.953 -0.452 1.377 ----- ----- 0.325 RESID 131 (K): -1.592 -0.169 -1.570 1.068 0.145 -0.897 RESID 132 (R): -2.910 0.113 ----- -0.991 -1.033 -0.083 RESID 133 (W): 1.673 0.215 -0.876 -0.155 -0.895 0.291 RESID 134 (I): -0.542 0.132 0.158 -0.428 0.279 -0.212 RESID 135 (I): 1.538 -0.226 0.256 1.223 1.726 0.796 RESID 136 (L): 0.766 0.292 1.420 0.084 -0.297 0.039 RESID 137 (G): 1.193 ----- -0.636 -2.325 ----- -0.138 RESID 138 (L): -0.945 0.019 -0.522 0.674 -0.290 1.330 RESID 139 (N): -1.208 -0.045 -0.001 0.853 -0.176 0.116 RESID 140 (K): -1.196 0.085 -1.058 0.128 0.128 -0.011 RESID 141 (I): 0.134 0.137 0.075 0.527 -0.212 -0.733 RESID 142 (V): 0.381 1.066 0.485 -1.076 -0.285 0.380 RESID 143 (R): -1.702 0.162 -0.159 -0.235 ----- -0.295 RESID 144 (M): -0.633 0.111 -0.046 -1.433 -0.484 0.386 RESID 145 (Y): 5.046 -0.153 1.013 2.533 0.693 0.987 RESID 146 (S): 0.619 -0.247 ----- 1.099 -1.135 0.149 RESID 147 (P): ----- -0.428 -0.790 -1.542 -1.132 ----- RESID 148 (T): 4.335 0.119 -2.225 -2.719 0.748 -0.097 RESID 149 (S): -0.938 0.215 2.034 -3.333 1.041 0.554 RESID 150 (I): -0.309 0.264 0.883 -2.295 3.299 0.168 RESID 151 (L): 1.275 -0.317 -0.106 -0.446 0.031 0.124 RESID 152 (D): -3.914 0.086 -1.078 -2.911 -1.023 -0.043 RESID 153 (I): -0.026 -0.277 -1.307 -1.628 -2.191 -0.112 RESID 154 (R): 0.518 -0.219 0.676 -0.317 -3.386 0.378 RESID 155 (Q): 1.285 -0.262 1.727 -0.418 -2.503 -0.342 RESID 156 (G): 1.750 ----- ----- 0.914 ----- 1.751 RESID 157 (P): ----- 0.064 1.525 -0.147 -1.371 ----- RESID 158 (K): -1.488 -0.221 -0.716 -1.167 -0.885 0.274 RESID 159 (E): 4.157 -0.192 ----- 1.244 0.653 -0.850 RESID 160 (P): ----- -0.036 0.575 ----- ----- ----- RESID 161 (F): -0.097 0.120 0.105 0.816 -1.024 0.628 RESID 162 (R): -4.377 -0.132 -0.392 0.764 0.587 0.378 RESID 163 (D): 0.296 -0.199 -0.145 -0.341 -0.603 -1.237 RESID 164 (Y): 3.528 0.287 -0.825 -4.821 -0.906 -0.493 RESID 165 (V): 1.315 -0.877 0.976 -0.360 -0.659 -0.230 RESID 166 (D): -1.895 0.469 -1.876 0.038 -0.452 0.085 RESID 167 (R): 0.978 0.126 -2.165 1.261 0.211 0.364 RESID 168 (F): 0.822 -0.304 0.357 -0.542 -2.395 1.347 RESID 169 (Y): -0.153 -0.302 -2.069 2.330 -0.642 0.630 RESID 170 (K): 0.687 -0.039 -2.103 -0.313 -0.207 1.184 RESID 171 (T): 0.588 -0.038 2.287 -0.005 -0.692 -0.173 RESID 172 (L): 1.193 -0.241 -1.759 -0.058 -0.236 0.103 RESID 173 (R): -3.023 0.084 -0.174 -1.418 -0.871 -0.345 RESID 174 (A): 0.335 0.089 -1.824 -0.818 -1.527 -0.258 RESID 175 (E): 0.776 -0.327 1.467 0.741 -2.078 0.154 RESID 176 (Q): 0.743 -0.451 3.867 0.898 -3.598 -0.228 RESID 177 (A): -2.264 -0.216 -0.106 1.879 -1.493 -0.510 RESID 178 (S): -0.002 -0.239 0.469 -0.594 -0.018 -0.722 RESID 179 (Q): -1.074 -0.325 2.183 0.495 -1.856 0.429 RESID 180 (E): -2.497 -0.433 3.042 0.319 -2.001 0.084 RESID 181 (V): 0.212 -0.517 2.409 1.861 -1.085 -0.401 RESID 182 (K): -6.751 -0.312 0.745 -0.337 -1.537 -0.043 RESID 183 (N): 3.796 -0.055 2.882 -0.157 -1.727 0.309 RESID 184 (A): -1.834 -0.221 -3.302 -1.269 -0.794 -0.377 RESID 185 (A): -0.280 0.249 -3.805 -2.397 -1.222 -0.067 RESID 186 (T): 0.003 -0.337 3.608 -2.829 -0.552 0.253 RESID 187 (E): -3.694 0.035 -0.576 -1.319 -1.091 0.507 RESID 188 (T): -5.364 -0.229 -0.173 -2.139 -0.335 -0.722 RESID 189 (L): -1.055 -0.094 -1.215 -2.232 -0.300 0.181 RESID 190 (L): -0.476 0.231 -0.676 -0.426 -0.139 -0.729 RESID 191 (V): -1.720 -0.026 0.417 0.071 -0.726 -0.070 RESID 192 (Q): -1.124 -0.316 0.614 0.638 1.587 -0.362 RESID 193 (N): -1.927 0.221 5.687 -2.708 -1.626 -0.181 RESID 194 (A): 1.483 0.082 -0.929 -0.019 -1.060 -0.596 RESID 195 (N): 2.492 0.034 ----- -1.145 -2.599 0.787 RESID 196 (P): ----- -0.014 0.254 0.062 -0.367 ----- RESID 197 (D): -4.424 -0.114 1.103 -2.123 0.233 -1.330 RESID 198 (C): -1.081 0.169 0.078 1.613 -0.219 0.352 RESID 199 (K): -0.041 0.272 -1.735 -0.497 -0.180 1.501 RESID 200 (T): -3.860 -0.321 -0.849 -0.819 -0.381 -0.371 RESID 201 (I): 0.673 -0.183 -0.246 -0.590 -0.740 -0.707 RESID 202 (L): -3.296 -0.312 -0.114 -1.631 0.258 0.178 RESID 203 (K): -0.044 -0.115 -0.469 -0.665 -0.860 0.188 RESID 204 (A): -2.335 -0.089 -0.196 -0.661 -1.326 -0.325 RESID 205 (L): -1.883 -0.061 1.189 0.459 -1.331 -0.279 RESID 206 (G): -2.517 ----- ----- -0.183 ----- -0.121 RESID 207 (P): ----- 0.115 0.387 0.205 -1.443 ----- RESID 208 (G): 1.540 ----- ----- -0.707 ----- -0.005 RESID 209 (A): 1.059 0.131 -0.156 0.068 -1.645 -0.588 RESID 210 (T): -5.351 -0.108 -1.262 -1.446 0.289 0.286 RESID 211 (L): -1.213 0.274 0.231 -1.055 -0.718 0.128 RESID 212 (E): -1.314 -0.012 2.363 0.121 -0.722 -0.342 RESID 213 (E): 0.575 -0.236 0.979 -0.450 -0.216 -0.084 RESID 214 (M): -0.407 0.029 -1.296 -0.209 -0.598 -0.091 RESID 215 (M): -2.251 -0.145 -3.960 -0.796 -0.169 0.209 RESID 216 (T): 0.082 -0.211 0.129 -1.389 -0.555 0.446 RESID 217 (A): -1.379 -0.015 0.853 -0.770 0.019 -0.194 RESID 218 (C): -7.549 0.242 -1.555 -2.363 0.181 -0.843 RESID 219 (Q): 2.498 -0.117 -1.589 -0.153 -0.783 -0.504 RESID 220 (G): 0.825 ----- 2.194 -1.154 ----- 0.619 RESID 221 (V): -0.532 -0.205 1.410 0.379 -2.595 -0.184 RESID 222 (G): 2.571 ----- 0.162 -0.844 ----- 0.239 RESID 223 (G): 0.312 ----- ----- -1.233 ----- 0.153 RESID 224 (P): ----- -0.102 0.042 -0.311 -1.631 ----- RESID 225 (G): 0.462 ----- 0.048 -0.619 ----- -0.082 RESID 226 (H): -1.894 -0.167 -0.662 -0.047 -1.779 0.093 RESID 227 (K): -3.395 -0.003 0.490 0.028 -2.631 0.219 RESID 228 (A): 2.179 -0.004 0.026 -1.299 -0.735 -0.055 RESID 229 (R): -3.563 0.078 0.056 -0.798 -2.943 -0.132 RESID 230 (V): 1.227 -0.198 -2.987 -0.165 -0.931 -0.267 DATA CS_STAT_INFO N RMS: 2.846 ppm Count: 212 Average Difference: 0.566 +/- 2.796 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 246 Average Difference: 0.025 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.390 ppm Count: 206 Average Difference: 0.048 +/- 1.392 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 224 Average Difference: 0.344 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.546 ppm Count: 205 Average Difference: 0.529 +/- 1.456 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 212 Average Difference: 0.016 +/- 0.548 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.476 0.025 RESID 1 (P): C 171.754 171.754 174.794 -3.040 RESID 1 (P): CA 62.489 62.489 63.465 -0.976 RESID 1 (P): CB 32.607 32.607 31.056 1.550 RESID 2 (I): N 121.989 121.989 124.430 -2.441 RESID 2 (I): HA 4.387 4.387 4.230 0.157 RESID 2 (I): C 174.929 174.929 174.687 0.242 RESID 2 (I): CA 59.560 59.560 60.852 -1.292 RESID 2 (I): CB 38.315 38.315 42.058 -3.743 RESID 2 (I): H 8.832 8.832 8.044 0.788 RESID 3 (V): N 123.864 123.864 122.423 1.441 RESID 3 (V): HA 4.064 4.064 4.756 -0.692 RESID 3 (V): C 173.385 173.385 173.641 -0.256 RESID 3 (V): CA 61.317 61.317 59.777 1.540 RESID 3 (V): CB 32.457 32.457 35.522 -3.065 RESID 3 (V): H 8.918 8.918 9.048 -0.130 RESID 4 (Q): N 121.989 121.989 121.881 0.108 RESID 4 (Q): HA 4.505 4.505 4.649 -0.144 RESID 4 (Q): C 176.740 176.740 174.841 1.899 RESID 4 (Q): CA 55.302 55.302 54.391 0.911 RESID 4 (Q): CB 30.993 30.993 31.244 -0.251 RESID 4 (Q): H 8.308 8.308 8.514 -0.206 RESID 5 (N): N 124.877 124.877 124.036 0.841 RESID 5 (N): HA 4.695 4.695 4.587 0.108 RESID 5 (N): C 174.036 174.036 177.540 -3.504 RESID 5 (N): CA 54.288 54.288 54.712 -0.424 RESID 5 (N): CB 38.901 38.901 39.601 -0.700 RESID 5 (N): H 8.909 8.909 8.742 0.167 RESID 6 (L): N 119.252 119.252 122.095 -2.843 RESID 6 (L): HA 4.089 4.089 4.113 -0.024 RESID 6 (L): C 178.005 178.005 177.918 0.087 RESID 6 (L): CA 56.045 56.045 56.920 -0.875 RESID 6 (L): CB 42.122 42.122 41.599 0.523 RESID 6 (L): H 8.160 8.160 8.772 -0.612 RESID 7 (Q): N 115.736 115.736 116.241 -0.505 RESID 7 (Q): HA 4.318 4.318 4.237 0.081 RESID 7 (Q): C 176.045 176.045 177.005 -0.960 RESID 7 (Q): CA 54.874 54.874 56.062 -1.188 RESID 7 (Q): CB 29.659 29.659 29.488 0.171 RESID 7 (Q): H 7.486 7.486 7.972 -0.486 RESID 8 (G): N 108.002 108.002 107.212 0.790 RESID 8 (G): C 174.160 174.160 173.526 0.634 RESID 8 (G): CA 44.916 44.916 44.599 0.318 RESID 8 (G): H 8.025 8.025 8.019 0.006 RESID 9 (Q): N 119.955 119.955 120.425 -0.470 RESID 9 (Q): HA 4.218 4.218 4.560 -0.342 RESID 9 (Q): C 175.847 175.847 175.136 0.711 RESID 9 (Q): CA 55.269 55.269 54.634 0.635 RESID 9 (Q): CB 28.514 28.514 29.131 -0.617 RESID 9 (Q): H 8.130 8.130 7.849 0.281 RESID 10 (M): N 121.713 121.713 125.085 -3.372 RESID 10 (M): HA 4.586 4.586 4.501 0.085 RESID 10 (M): C 174.086 174.086 176.180 -2.094 RESID 10 (M): CA 54.957 54.957 56.306 -1.349 RESID 10 (M): CB 31.443 31.443 32.336 -0.893 RESID 10 (M): H 8.321 8.321 8.769 -0.448 RESID 11 (V): N 120.225 120.225 118.872 1.353 RESID 11 (V): HA 3.999 3.999 4.631 -0.632 RESID 11 (V): C 174.259 174.259 173.778 0.481 RESID 11 (V): CA 62.489 62.489 60.107 2.382 RESID 11 (V): CB 32.158 32.158 35.086 -2.928 RESID 11 (V): H 8.824 8.824 8.918 -0.094 RESID 12 (H): N 121.364 121.364 125.854 -4.490 RESID 12 (H): HA 4.584 4.584 4.646 -0.062 RESID 12 (H): C 174.259 174.259 174.552 -0.293 RESID 12 (H): CA 54.716 54.716 55.819 -1.103 RESID 12 (H): CB 29.235 29.235 30.899 -1.664 RESID 12 (H): H 8.695 8.695 8.721 -0.026 RESID 13 (Q): N 125.114 125.114 125.381 -0.267 RESID 13 (Q): HA 4.252 4.252 4.187 0.065 RESID 13 (Q): C 173.589 173.589 174.510 -0.921 RESID 13 (Q): CA 54.288 54.288 54.343 -0.055 RESID 13 (Q): CB 31.221 31.221 30.345 0.877 RESID 13 (Q): H 7.904 7.904 7.534 0.370 RESID 14 (A): N 126.283 126.283 127.758 -1.475 RESID 14 (A): HA 4.368 4.368 4.148 0.220 RESID 14 (A): C 177.484 177.484 177.133 0.351 RESID 14 (A): CA 53.116 53.116 52.751 0.365 RESID 14 (A): CB 17.813 17.813 19.614 -1.801 RESID 14 (A): H 8.227 8.227 8.325 -0.098 RESID 15 (I): N 122.416 122.416 122.605 -0.189 RESID 15 (I): HA 4.136 4.136 4.119 0.017 RESID 15 (I): C 174.433 174.433 176.352 -1.919 RESID 15 (I): CA 60.146 60.146 61.715 -1.569 RESID 15 (I): CB 38.461 38.461 39.242 -0.782 RESID 15 (I): H 7.957 7.957 8.556 -0.599 RESID 16 (S): N 124.174 124.174 121.063 3.111 RESID 16 (S): HA 4.700 4.700 4.954 -0.254 RESID 16 (S): CA 55.888 55.888 55.724 0.164 RESID 16 (S): CB 63.732 63.732 64.542 -0.810 RESID 16 (S): H 8.279 8.279 8.262 0.017 RESID 17 (P): HA 4.195 4.195 4.412 -0.217 RESID 17 (P): C 178.303 178.303 178.184 0.119 RESID 17 (P): CA 64.841 64.841 64.773 0.068 RESID 17 (P): CB 31.427 31.427 32.078 -0.651 RESID 18 (R): N 116.439 116.439 119.311 -2.872 RESID 18 (R): HA 4.060 4.060 4.066 -0.006 RESID 18 (R): C 179.369 179.369 178.709 0.660 RESID 18 (R): CA 58.393 58.393 59.900 -1.507 RESID 18 (R): CB 28.357 28.357 29.067 -0.710 RESID 18 (R): H 7.790 7.790 8.678 -0.888 RESID 19 (T): N 120.307 120.307 116.119 4.188 RESID 19 (T): HA 3.903 3.903 4.155 -0.252 RESID 19 (T): C 176.715 176.715 177.069 -0.354 RESID 19 (T): CA 64.246 64.246 66.441 -2.195 RESID 19 (T): CB 68.944 68.944 68.445 0.498 RESID 19 (T): H 7.685 7.685 7.934 -0.249 RESID 20 (L): N 120.658 120.658 121.115 -0.457 RESID 20 (L): HA 3.986 3.986 3.924 0.062 RESID 20 (L): C 178.476 178.476 179.260 -0.784 RESID 20 (L): CA 58.388 58.388 58.324 0.064 RESID 20 (L): CB 40.658 40.658 41.321 -0.663 RESID 20 (L): H 8.049 8.049 7.559 0.490 RESID 21 (N): N 116.088 116.088 117.586 -1.498 RESID 21 (N): HA 4.221 4.221 4.412 -0.191 RESID 21 (N): C 175.673 175.673 177.673 -2.000 RESID 21 (N): CA 55.595 55.595 56.770 -1.175 RESID 21 (N): CB 40.230 40.230 38.618 1.612 RESID 21 (N): H 8.511 8.511 8.571 -0.060 RESID 22 (A): N 121.676 121.676 122.582 -0.906 RESID 22 (A): HA 4.134 4.134 4.042 0.092 RESID 22 (A): C 179.741 179.741 179.235 0.506 RESID 22 (A): CA 55.459 55.459 55.068 0.391 RESID 22 (A): CB 17.944 17.944 18.289 -0.345 RESID 22 (A): H 7.699 7.699 8.589 -0.890 RESID 23 (W): N 120.427 120.427 118.840 1.587 RESID 23 (W): HA 4.656 4.656 4.306 0.350 RESID 23 (W): C 175.748 175.748 177.848 -2.100 RESID 23 (W): CA 57.803 57.803 61.180 -3.377 RESID 23 (W): CB 29.821 29.821 29.833 -0.012 RESID 23 (W): H 8.047 8.047 8.336 -0.289 RESID 24 (V): N 118.864 118.864 120.686 -1.822 RESID 24 (V): HA 3.069 3.069 3.553 -0.484 RESID 24 (V): C 178.055 178.055 177.892 0.163 RESID 24 (V): CA 66.708 66.708 66.589 0.119 RESID 24 (V): CB 32.615 32.615 31.671 0.944 RESID 24 (V): H 8.458 8.458 7.939 0.519 RESID 25 (K): N 115.739 115.739 120.297 -4.558 RESID 25 (K): HA 3.967 3.967 3.944 0.023 RESID 25 (K): C 178.575 178.575 179.219 -0.644 RESID 25 (K): CA 59.110 59.110 59.638 -0.528 RESID 25 (K): CB 30.272 30.272 31.897 -1.625 RESID 25 (K): H 7.628 7.628 7.933 -0.305 RESID 26 (V): N 118.900 118.900 120.507 -1.607 RESID 26 (V): HA 3.820 3.820 3.684 0.136 RESID 26 (V): C 177.236 177.236 177.789 -0.553 RESID 26 (V): CA 64.832 64.832 66.028 -1.196 RESID 26 (V): CB 30.841 30.841 31.773 -0.933 RESID 26 (V): H 7.537 7.537 7.919 -0.382 RESID 27 (V): N 119.604 119.604 119.181 0.423 RESID 27 (V): HA 2.972 2.972 3.243 -0.271 RESID 27 (V): C 179.196 179.196 176.796 2.400 RESID 27 (V): CA 65.553 65.553 65.384 0.169 RESID 27 (V): CB 30.254 30.254 30.964 -0.710 RESID 27 (V): H 7.298 7.298 7.346 -0.048 RESID 28 (E): N 119.829 119.829 117.683 2.146 RESID 28 (E): HA 4.024 4.024 4.104 -0.080 RESID 28 (E): C 178.030 178.030 177.264 0.766 RESID 28 (E): CA 58.974 58.974 57.844 1.130 RESID 28 (E): CB 29.235 29.235 29.335 -0.100 RESID 28 (E): H 8.147 8.147 7.872 0.275 RESID 29 (E): N 116.088 116.088 118.917 -2.829 RESID 29 (E): HA 4.135 4.135 4.139 -0.004 RESID 29 (E): C 178.427 178.427 177.572 0.855 RESID 29 (E): CA 57.645 57.645 58.585 -0.940 RESID 29 (E): CB 31.579 31.579 30.273 1.306 RESID 29 (E): H 7.864 7.864 7.641 0.223 RESID 30 (K): N 115.033 115.033 116.995 -1.962 RESID 30 (K): HA 4.168 4.168 4.530 -0.362 RESID 30 (K): C 176.566 176.566 175.462 1.104 RESID 30 (K): CA 56.048 56.048 53.584 2.464 RESID 30 (K): CB 31.871 31.871 31.749 0.122 RESID 30 (K): H 8.473 8.473 7.679 0.794 RESID 31 (A): N 122.614 122.614 120.986 1.628 RESID 31 (A): HA 3.836 3.836 4.015 -0.179 RESID 31 (A): C 174.036 174.036 177.986 -3.950 RESID 31 (A): CA 50.773 50.773 53.175 -2.401 RESID 31 (A): CB 17.970 17.970 18.679 -0.709 RESID 31 (A): H 7.738 7.738 7.885 -0.147 RESID 32 (F): N 113.865 113.865 119.694 -5.829 RESID 32 (F): HA 4.503 4.503 4.509 -0.006 RESID 32 (F): C 174.507 174.507 175.530 -1.023 RESID 32 (F): CA 57.352 57.352 57.270 0.082 RESID 32 (F): CB 37.875 37.875 36.935 0.940 RESID 32 (F): H 7.142 7.142 8.944 -1.802 RESID 33 (S): N 114.177 114.177 117.259 -3.082 RESID 33 (S): HA 4.717 4.717 4.417 0.300 RESID 33 (S): CA 56.181 56.181 57.684 -1.502 RESID 33 (S): CB 63.210 63.210 62.915 0.295 RESID 33 (S): H 7.142 7.142 7.616 -0.474 RESID 34 (P): HA 4.268 4.268 4.409 -0.141 RESID 34 (P): C 176.765 176.765 176.907 -0.142 RESID 34 (P): CA 65.427 65.427 64.221 1.206 RESID 34 (P): CB 31.427 31.427 31.780 -0.353 RESID 35 (E): N 116.435 116.435 117.445 -1.010 RESID 35 (E): HA 4.147 4.147 4.397 -0.250 RESID 35 (E): C 179.543 179.543 177.723 1.820 RESID 35 (E): CA 59.110 59.110 58.313 0.797 RESID 35 (E): CB 29.821 29.821 29.353 0.468 RESID 35 (E): H 8.257 8.257 8.296 -0.039 RESID 36 (V): N 117.143 117.143 120.955 -3.812 RESID 36 (V): HA 3.856 3.856 3.867 -0.011 RESID 36 (V): C 178.699 178.699 177.870 0.829 RESID 36 (V): CA 65.846 65.846 65.836 0.010 RESID 36 (V): CB 31.286 31.286 31.332 -0.046 RESID 36 (V): H 8.243 8.243 7.578 0.665 RESID 37 (I): N 118.552 118.552 121.205 -2.653 RESID 37 (I): HA 3.965 3.965 4.043 -0.078 RESID 37 (I): CA 66.003 66.003 66.091 -0.088 RESID 37 (I): CB 41.537 41.537 34.634 6.903 RESID 37 (I): H 7.538 7.538 7.725 -0.187 RESID 38 (P): HA 4.446 4.446 4.354 0.092 RESID 38 (P): C 180.064 180.064 179.065 0.999 RESID 38 (P): CA 64.255 64.255 65.760 -1.504 RESID 38 (P): CB 30.254 30.254 31.358 -1.104 RESID 39 (M): N 115.427 115.427 118.466 -3.039 RESID 39 (M): HA 4.286 4.286 4.145 0.141 RESID 39 (M): C 175.624 175.624 178.496 -2.872 RESID 39 (M): CA 58.979 58.979 59.245 -0.266 RESID 39 (M): CB 32.013 32.013 32.492 -0.479 RESID 39 (M): H 7.038 7.038 7.739 -0.701 RESID 40 (F): N 121.364 121.364 119.231 2.133 RESID 40 (F): HA 4.404 4.404 4.255 0.149 RESID 40 (F): C 178.675 178.675 177.542 1.133 RESID 40 (F): CA 61.910 61.910 60.960 0.950 RESID 40 (F): CB 43.151 43.151 38.928 4.223 RESID 40 (F): H 8.832 8.832 8.751 0.082 RESID 41 (S): N 113.865 113.865 115.979 -2.114 RESID 41 (S): HA 3.806 3.806 3.972 -0.166 RESID 41 (S): C 175.748 175.748 176.152 -0.404 RESID 41 (S): CA 62.038 62.038 61.571 0.467 RESID 41 (S): CB 61.317 61.317 63.472 -2.155 RESID 41 (S): H 8.314 8.314 7.883 0.431 RESID 42 (A): N 121.676 121.676 122.408 -0.732 RESID 42 (A): HA 4.036 4.036 4.186 -0.150 RESID 42 (A): C 180.386 180.386 180.204 0.182 RESID 42 (A): CA 55.459 55.459 54.390 1.069 RESID 42 (A): CB 17.520 17.520 18.855 -1.335 RESID 42 (A): H 7.705 7.705 7.896 -0.191 RESID 43 (L): N 116.439 116.439 118.602 -2.163 RESID 43 (L): HA 4.102 4.102 4.133 -0.031 RESID 43 (L): C 176.393 176.393 178.372 -1.979 RESID 43 (L): CA 57.217 57.217 57.194 0.023 RESID 43 (L): CB 41.829 41.829 42.271 -0.442 RESID 43 (L): H 7.791 7.791 7.995 -0.204 RESID 44 (S): N 108.865 108.865 113.349 -4.484 RESID 44 (S): HA 3.986 3.986 4.262 -0.276 RESID 44 (S): C 174.656 174.656 173.537 1.119 RESID 44 (S): CA 58.974 58.974 56.931 2.043 RESID 44 (S): CB 63.082 63.082 62.735 0.347 RESID 44 (S): H 7.054 7.054 7.696 -0.642 RESID 45 (E): N 124.801 124.801 121.921 2.880 RESID 45 (E): HA 3.977 3.977 3.995 -0.018 RESID 45 (E): C 178.079 178.079 177.503 0.576 RESID 45 (E): CA 57.806 57.806 58.166 -0.360 RESID 45 (E): CB 28.496 28.496 29.737 -1.241 RESID 45 (E): H 7.027 7.027 7.276 -0.249 RESID 46 (G): N 114.559 114.559 113.120 1.439 RESID 46 (G): C 174.011 174.011 174.028 -0.017 RESID 46 (G): CA 45.344 45.344 45.015 0.329 RESID 46 (G): H 9.209 9.209 8.644 0.565 RESID 47 (A): N 119.177 119.177 123.891 -4.714 RESID 47 (A): HA 4.387 4.387 3.901 0.486 RESID 47 (A): C 178.055 178.055 176.193 1.862 RESID 47 (A): CA 52.373 52.373 52.131 0.242 RESID 47 (A): CB 18.556 18.556 17.368 1.188 RESID 47 (A): H 7.377 7.377 7.761 -0.384 RESID 48 (T): N 109.408 109.408 113.036 -3.628 RESID 48 (T): HA 4.336 4.336 4.262 0.074 RESID 48 (T): CA 59.560 59.560 59.008 0.552 RESID 48 (T): CB 66.221 66.221 68.928 -2.707 RESID 48 (T): H 8.681 8.681 7.869 0.812 RESID 49 (P): C 176.690 176.690 176.914 -0.224 RESID 50 (Q): N 117.614 117.614 116.918 0.696 RESID 50 (Q): HA 4.214 4.214 4.453 -0.239 RESID 50 (Q): C 178.749 178.749 177.504 1.245 RESID 50 (Q): CA 58.705 58.705 57.969 0.736 RESID 50 (Q): CB 28.410 28.410 29.191 -0.781 RESID 50 (Q): H 8.129 8.129 8.079 0.050 RESID 51 (D): N 119.604 119.604 122.419 -2.815 RESID 51 (D): HA 4.308 4.308 4.343 -0.035 RESID 51 (D): C 178.203 178.203 178.701 -0.498 RESID 51 (D): CA 57.806 57.806 57.145 0.661 RESID 51 (D): CB 42.573 42.573 39.998 2.575 RESID 51 (D): H 7.833 7.833 8.431 -0.598 RESID 52 (L): N 119.802 119.802 118.982 0.820 RESID 52 (L): HA 4.255 4.255 3.949 0.306 RESID 52 (L): C 178.898 178.898 178.975 -0.077 RESID 52 (L): CA 57.220 57.220 57.910 -0.690 RESID 52 (L): CB 41.987 41.987 41.852 0.135 RESID 52 (L): H 8.414 8.414 7.746 0.668 RESID 53 (N): N 117.846 117.846 116.785 1.061 RESID 53 (N): HA 4.650 4.650 4.606 0.044 RESID 53 (N): C 178.030 178.030 177.465 0.565 RESID 53 (N): CA 57.001 57.001 56.221 0.780 RESID 53 (N): CB 37.143 37.143 38.926 -1.783 RESID 53 (N): H 8.406 8.406 7.824 0.582 RESID 54 (T): N 119.604 119.604 117.990 1.614 RESID 54 (T): HA 4.123 4.123 4.086 0.037 RESID 54 (T): C 178.055 178.055 176.250 1.805 RESID 54 (T): CA 66.825 66.825 66.703 0.122 RESID 54 (T): CB 68.387 68.387 68.805 -0.418 RESID 54 (T): H 8.397 8.397 8.058 0.339 RESID 55 (M): N 121.361 121.361 119.661 1.700 RESID 55 (M): HA 4.042 4.042 4.175 -0.133 RESID 55 (M): CA 60.146 60.146 59.477 0.669 RESID 55 (M): CB 32.599 32.599 32.540 0.059 RESID 55 (M): H 8.320 8.320 8.214 0.106 RESID 56 (L): N 120.658 120.658 116.730 3.928 RESID 56 (L): HA 4.403 4.403 4.114 0.289 RESID 56 (L): C 178.948 178.948 179.557 -0.609 RESID 56 (L): CA 58.231 58.231 56.786 1.445 RESID 56 (L): CB 41.244 41.244 41.577 -0.333 RESID 56 (L): H 8.422 8.422 7.296 1.126 RESID 57 (N): N 115.427 115.427 118.337 -2.910 RESID 57 (N): HA 4.567 4.567 4.517 0.050 RESID 57 (N): C 176.814 176.814 177.071 -0.257 RESID 57 (N): CA 55.009 55.009 56.169 -1.160 RESID 57 (N): CB 38.022 38.022 38.941 -0.919 RESID 57 (N): H 8.496 8.496 8.040 0.456 RESID 58 (T): N 111.517 111.517 115.168 -3.651 RESID 58 (T): HA 4.149 4.149 4.370 -0.221 RESID 58 (T): C 174.358 174.358 174.295 0.063 RESID 58 (T): CA 64.381 64.381 62.310 2.071 RESID 58 (T): CB 68.775 68.775 68.499 0.276 RESID 58 (T): H 7.516 7.516 7.937 -0.421 RESID 59 (V): N 119.955 119.955 120.502 -0.547 RESID 59 (V): HA 3.893 3.893 3.565 0.328 RESID 59 (V): C 175.822 175.822 177.240 -1.418 RESID 59 (V): CA 62.624 62.624 63.095 -0.471 RESID 59 (V): CB 30.993 30.993 31.684 -0.691 RESID 59 (V): H 7.291 7.291 7.542 -0.251 RESID 60 (G): N 114.330 114.330 109.424 4.906 RESID 60 (G): CA 44.910 44.910 45.351 -0.441 RESID 60 (G): H 8.318 8.318 8.334 -0.016 RESID 61 (G): N 108.705 108.705 109.000 -0.295 RESID 61 (G): C 174.706 174.706 174.159 0.547 RESID 61 (G): CA 45.496 45.496 44.648 0.848 RESID 61 (G): H 8.290 8.290 7.507 0.783 RESID 62 (H): N 118.549 118.549 121.674 -3.125 RESID 62 (H): HA 4.636 4.636 4.856 -0.220 RESID 62 (H): C 175.078 175.078 175.530 -0.452 RESID 62 (H): CA 55.302 55.302 52.962 2.340 RESID 62 (H): CB 28.064 28.064 28.162 -0.098 RESID 62 (H): H 8.147 8.147 8.389 -0.242 RESID 63 (Q): N 119.604 119.604 123.785 -4.181 RESID 63 (Q): HA 4.184 4.184 3.939 0.245 RESID 63 (Q): C 178.352 178.352 176.895 1.457 RESID 63 (Q): CA 59.642 59.642 59.426 0.216 RESID 63 (Q): CB 28.098 28.098 28.010 0.088 RESID 63 (Q): H 8.405 8.405 8.274 0.131 RESID 64 (A): N 121.364 121.364 122.379 -1.015 RESID 64 (A): HA 4.097 4.097 4.077 0.020 RESID 64 (A): C 180.486 180.486 179.302 1.184 RESID 64 (A): CA 54.716 54.716 54.444 0.272 RESID 64 (A): CB 17.813 17.813 17.810 0.003 RESID 64 (A): H 8.690 8.690 8.307 0.383 RESID 65 (A): N 121.676 121.676 121.520 0.156 RESID 65 (A): HA 3.938 3.938 4.020 -0.082 RESID 65 (A): C 179.196 179.196 179.594 -0.398 RESID 65 (A): CA 54.288 54.288 54.733 -0.445 RESID 65 (A): CB 18.399 18.399 18.543 -0.144 RESID 65 (A): H 7.954 7.954 7.708 0.246 RESID 66 (M): N 116.791 116.791 117.908 -1.117 RESID 66 (M): HA 4.277 4.277 4.128 0.149 RESID 66 (M): C 178.278 178.278 178.928 -0.650 RESID 66 (M): CA 55.894 55.894 58.033 -2.139 RESID 66 (M): CB 30.284 30.284 31.421 -1.137 RESID 66 (M): H 8.238 8.238 8.351 -0.113 RESID 67 (Q): N 119.955 119.955 118.830 1.125 RESID 67 (Q): HA 4.053 4.053 4.048 0.005 RESID 67 (Q): C 179.369 179.369 178.656 0.713 RESID 67 (Q): CA 58.705 58.705 59.093 -0.388 RESID 67 (Q): CB 27.473 27.473 28.651 -1.178 RESID 67 (Q): H 8.395 8.395 8.293 0.102 RESID 68 (M): N 119.955 119.955 118.831 1.124 RESID 68 (M): HA 4.198 4.198 4.148 0.050 RESID 68 (M): CA 58.393 58.393 59.311 -0.918 RESID 68 (M): CB 31.443 31.443 32.827 -1.384 RESID 68 (M): H 7.684 7.684 7.974 -0.290 RESID 69 (L): N 122.926 122.926 121.504 1.422 RESID 69 (L): HA 3.820 3.820 4.058 -0.238 RESID 69 (L): C 178.303 178.303 177.632 0.671 RESID 69 (L): CA 58.817 58.817 58.553 0.264 RESID 69 (L): CB 41.244 41.244 41.489 -0.245 RESID 69 (L): H 8.385 8.385 8.398 -0.013 RESID 70 (K): N 118.900 118.900 119.246 -0.346 RESID 70 (K): HA 3.968 3.968 3.844 0.124 RESID 70 (K): C 178.303 178.303 178.582 -0.279 RESID 70 (K): CA 59.402 59.402 60.035 -0.633 RESID 70 (K): CB 31.871 31.871 31.909 -0.038 RESID 70 (K): H 8.408 8.408 8.100 0.308 RESID 71 (E): N 118.549 118.549 119.169 -0.620 RESID 71 (E): HA 4.075 4.075 4.075 -0.000 RESID 71 (E): C 179.344 179.344 178.851 0.493 RESID 71 (E): CA 59.110 59.110 59.436 -0.326 RESID 71 (E): CB 28.357 28.357 29.579 -1.222 RESID 71 (E): H 8.146 8.146 8.136 0.010 RESID 72 (T): N 117.494 117.494 116.344 1.150 RESID 72 (T): HA 4.019 4.019 4.211 -0.192 RESID 72 (T): C 176.789 176.789 176.936 -0.147 RESID 72 (T): CA 66.589 66.589 66.707 -0.118 RESID 72 (T): CB 69.068 69.068 68.590 0.478 RESID 72 (T): H 7.792 7.792 7.980 -0.188 RESID 73 (I): N 121.364 121.364 121.010 0.354 RESID 73 (I): HA 3.542 3.542 3.671 -0.129 RESID 73 (I): C 176.938 176.938 177.683 -0.745 RESID 73 (I): CA 61.390 61.390 64.192 -2.803 RESID 73 (I): CB 37.143 37.143 36.808 0.335 RESID 73 (I): H 8.314 8.314 8.333 -0.019 RESID 74 (N): N 115.739 115.739 119.050 -3.311 RESID 74 (N): HA 4.052 4.052 4.409 -0.357 RESID 74 (N): C 178.253 178.253 177.226 1.027 RESID 74 (N): CA 56.631 56.631 56.545 0.086 RESID 74 (N): CB 37.802 37.802 38.575 -0.773 RESID 74 (N): H 8.521 8.521 8.284 0.237 RESID 75 (E): N 121.972 121.972 119.387 2.585 RESID 75 (E): HA 4.088 4.088 3.992 0.096 RESID 75 (E): C 178.724 178.724 178.669 0.055 RESID 75 (E): CA 59.110 59.110 59.491 -0.381 RESID 75 (E): CB 28.586 28.586 29.205 -0.619 RESID 75 (E): H 7.860 7.860 8.254 -0.394 RESID 76 (E): N 121.051 121.051 120.002 1.049 RESID 76 (E): HA 4.504 4.504 4.030 0.474 RESID 76 (E): C 178.600 178.600 178.705 -0.105 RESID 76 (E): CA 57.806 57.806 58.759 -0.953 RESID 76 (E): CB 30.272 30.272 28.458 1.814 RESID 76 (E): H 8.291 8.291 7.713 0.578 RESID 77 (A): N 122.614 122.614 121.374 1.240 RESID 77 (A): HA 3.822 3.822 4.102 -0.280 RESID 77 (A): C 178.724 178.724 179.268 -0.544 RESID 77 (A): CA 53.702 53.702 54.996 -1.294 RESID 77 (A): CB 16.799 16.799 18.376 -1.577 RESID 77 (A): H 8.253 8.253 7.891 0.362 RESID 78 (A): N 118.900 118.900 121.896 -2.996 RESID 78 (A): HA 4.275 4.275 3.934 0.341 RESID 78 (A): C 180.585 180.585 179.540 1.045 RESID 78 (A): CA 53.838 53.838 55.332 -1.494 RESID 78 (A): CB 18.556 18.556 18.465 0.091 RESID 78 (A): H 7.579 7.579 8.035 -0.456 RESID 79 (E): N 122.416 122.416 118.113 4.303 RESID 79 (E): HA 4.119 4.119 3.997 0.122 RESID 79 (E): C 176.268 176.268 178.563 -2.295 RESID 79 (E): CA 58.524 58.524 58.742 -0.218 RESID 79 (E): CB 28.650 28.650 29.114 -0.464 RESID 79 (E): H 7.879 7.879 8.043 -0.164 RESID 80 (W): N 122.416 122.416 122.878 -0.462 RESID 80 (W): HA 4.184 4.184 4.334 -0.150 RESID 80 (W): C 179.517 179.517 177.899 1.618 RESID 80 (W): CA 61.160 61.160 60.244 0.916 RESID 80 (W): H 8.279 8.279 8.095 0.184 RESID 81 (D): N 119.489 119.489 119.169 0.320 RESID 81 (D): HA 4.385 4.385 4.103 0.282 RESID 81 (D): C 178.774 178.774 177.502 1.272 RESID 81 (D): CA 57.059 57.059 56.953 0.106 RESID 81 (D): CB 40.230 40.230 40.638 -0.408 RESID 81 (D): H 8.140 8.140 8.309 -0.169 RESID 82 (R): N 119.252 119.252 119.048 0.204 RESID 82 (R): HA 3.986 3.986 4.010 -0.024 RESID 82 (R): C 178.005 178.005 177.844 0.161 RESID 82 (R): CA 58.817 58.817 58.160 0.657 RESID 82 (R): CB 30.407 30.407 29.923 0.484 RESID 82 (R): H 7.836 7.836 7.237 0.599 RESID 83 (L): N 118.239 118.239 118.085 0.154 RESID 83 (L): HA 3.903 3.903 4.126 -0.223 RESID 83 (L): C 175.723 175.723 177.909 -2.186 RESID 83 (L): CA 55.461 55.461 56.721 -1.260 RESID 83 (L): CB 42.122 42.122 42.229 -0.107 RESID 83 (L): H 7.548 7.548 7.834 -0.286 RESID 84 (H): N 117.143 117.143 117.360 -0.217 RESID 84 (H): HA 4.717 4.717 4.611 0.106 RESID 84 (H): CA 52.666 52.666 53.116 -0.450 RESID 84 (H): CB 26.737 26.737 29.403 -2.666 RESID 84 (H): H 7.790 7.790 7.563 0.227 RESID 85 (P): HA 4.484 4.484 4.163 0.321 RESID 85 (P): C 177.385 177.385 176.096 1.289 RESID 85 (P): CA 63.082 63.082 62.832 0.250 RESID 85 (P): CB 31.427 31.427 31.280 0.147 RESID 86 (V): N 120.114 120.114 123.980 -3.866 RESID 86 (V): HA 3.979 3.979 3.688 0.291 RESID 86 (V): C 176.194 176.194 174.393 1.801 RESID 86 (V): CA 61.745 61.745 62.349 -0.605 RESID 86 (V): CB 32.164 32.164 32.562 -0.398 RESID 86 (V): H 8.153 8.153 7.635 0.518 RESID 87 (H): N 124.489 124.489 126.963 -2.474 RESID 87 (H): HA 4.584 4.584 4.856 -0.272 RESID 87 (H): C 174.110 174.110 173.426 0.684 RESID 87 (H): CA 55.009 55.009 55.557 -0.548 RESID 87 (H): CB 28.357 28.357 32.695 -4.338 RESID 87 (H): H 8.904 8.904 8.647 0.257 RESID 88 (A): N 126.988 126.988 125.736 1.252 RESID 88 (A): HA 4.302 4.302 4.647 -0.345 RESID 88 (A): C 177.360 177.360 176.101 1.259 RESID 88 (A): CA 51.202 51.202 51.666 -0.464 RESID 88 (A): CB 18.399 18.399 21.389 -2.990 RESID 88 (A): H 8.474 8.474 8.311 0.163 RESID 89 (G): N 108.584 108.584 106.138 2.446 RESID 89 (G): CA 44.323 44.323 44.593 -0.270 RESID 89 (G): H 8.023 8.023 7.931 0.092 RESID 90 (P): HA 4.491 4.491 4.562 -0.071 RESID 90 (P): C 176.616 176.616 176.092 0.524 RESID 90 (P): CA 62.917 62.917 62.867 0.050 RESID 90 (P): CB 32.164 32.164 32.524 -0.360 RESID 91 (I): N 121.361 121.361 120.996 0.365 RESID 91 (I): HA 4.163 4.163 4.377 -0.214 RESID 91 (I): C 175.624 175.624 174.367 1.257 RESID 91 (I): CA 59.402 59.402 60.407 -1.005 RESID 91 (I): CB 38.608 38.608 40.734 -2.126 RESID 91 (I): H 8.171 8.171 8.069 0.102 RESID 92 (A): N 130.113 130.113 130.139 -0.026 RESID 92 (A): HA 4.451 4.451 4.913 -0.462 RESID 92 (A): CA 50.773 50.773 49.066 1.708 RESID 92 (A): CB 16.349 16.349 19.026 -2.677 RESID 92 (A): H 8.306 8.306 8.420 -0.114 RESID 93 (P): HA 4.366 4.366 4.457 -0.091 RESID 93 (P): C 178.055 178.055 177.296 0.759 RESID 93 (P): CA 63.503 63.503 63.619 -0.116 RESID 93 (P): CB 30.407 30.407 30.940 -0.533 RESID 94 (G): N 111.052 111.052 112.858 -1.806 RESID 94 (G): C 174.036 174.036 173.964 0.072 RESID 94 (G): CA 45.051 45.051 44.752 0.299 RESID 94 (G): H 8.653 8.653 8.644 0.009 RESID 95 (Q): N 119.177 119.177 119.435 -0.258 RESID 95 (Q): HA 4.484 4.484 4.384 0.100 RESID 95 (Q): C 175.003 175.003 175.219 -0.216 RESID 95 (Q): CA 54.289 54.289 54.551 -0.262 RESID 95 (Q): CB 27.929 27.929 30.534 -2.605 RESID 95 (Q): H 7.775 7.775 7.759 0.016 RESID 96 (M): N 120.427 120.427 120.161 0.266 RESID 96 (M): HA 4.368 4.368 4.085 0.283 RESID 96 (M): C 175.946 175.946 176.057 -0.111 RESID 96 (M): CA 54.289 54.289 54.674 -0.385 RESID 96 (M): CB 34.372 34.372 32.557 1.815 RESID 96 (M): H 8.408 8.408 8.324 0.084 RESID 97 (R): N 122.926 122.926 124.573 -1.647 RESID 97 (R): HA 4.456 4.456 4.779 -0.323 RESID 97 (R): C 174.706 174.706 175.069 -0.363 RESID 97 (R): CA 54.645 54.645 54.334 0.312 RESID 97 (R): CB 30.272 30.272 33.379 -3.107 RESID 97 (R): H 8.694 8.694 8.958 -0.264 RESID 98 (E): N 123.119 123.119 121.387 1.732 RESID 98 (E): HA 4.336 4.336 4.830 -0.494 RESID 98 (E): CA 53.838 53.838 53.728 0.110 RESID 98 (E): CB 29.082 29.082 29.570 -0.488 RESID 98 (E): H 8.695 8.695 8.702 -0.007 RESID 99 (P): HA 4.190 4.190 4.423 -0.233 RESID 99 (P): C 177.186 177.186 175.887 1.299 RESID 99 (P): CA 62.489 62.489 62.879 -0.390 RESID 99 (P): CB 33.772 33.772 32.433 1.339 RESID 100 (R): N 121.713 121.713 121.459 0.254 RESID 100 (R): HA 4.725 4.725 4.995 -0.270 RESID 100 (R): CA 52.959 52.959 54.264 -1.304 RESID 100 (R): CB 28.514 28.514 30.760 -2.246 RESID 100 (R): H 9.784 9.784 8.116 1.668 RESID 101 (G): N 117.130 117.130 108.238 8.892 RESID 101 (G): C 175.896 175.896 176.116 -0.220 RESID 101 (G): CA 48.427 48.427 47.354 1.073 RESID 101 (G): H 7.330 7.330 9.571 -2.241 RESID 102 (S): N 114.490 114.490 113.741 0.749 RESID 102 (S): HA 4.117 4.117 4.247 -0.130 RESID 102 (S): C 176.715 176.715 174.735 1.980 RESID 102 (S): CA 60.867 60.867 60.321 0.546 RESID 102 (S): CB 62.489 62.489 62.969 -0.480 RESID 102 (S): H 9.209 9.209 8.537 0.672 RESID 103 (D): N 122.768 122.768 121.666 1.102 RESID 103 (D): HA 4.351 4.351 4.600 -0.249 RESID 103 (D): C 179.667 179.667 178.838 0.829 RESID 103 (D): CA 56.634 56.634 56.178 0.456 RESID 103 (D): CB 35.530 35.530 41.254 -5.724 RESID 103 (D): H 7.060 7.060 7.909 -0.849 RESID 104 (I): N 124.176 124.176 121.244 2.932 RESID 104 (I): HA 2.989 2.989 3.584 -0.595 RESID 104 (I): C 172.498 172.498 177.820 -5.322 RESID 104 (I): CA 63.439 63.439 63.048 0.391 RESID 104 (I): CB 39.544 39.544 36.603 2.941 RESID 104 (I): H 7.218 7.218 8.117 -0.899 RESID 105 (A): N 111.869 111.869 118.965 -7.096 RESID 105 (A): HA 2.258 2.258 4.185 -1.927 RESID 105 (A): C 177.112 177.112 178.277 -1.165 RESID 105 (A): CA 49.599 49.599 53.149 -3.550 RESID 105 (A): CB 17.227 17.227 19.228 -2.001 RESID 105 (A): H 6.879 6.879 7.614 -0.735 RESID 106 (G): N 101.366 101.366 106.673 -5.307 RESID 106 (G): C 173.614 173.614 174.990 -1.376 RESID 106 (G): H 6.865 6.865 7.960 -1.095 RESID 107 (T): N 112.924 112.924 114.480 -1.556 RESID 107 (T): HA 4.634 4.634 4.141 0.493 RESID 107 (T): C 176.913 176.913 175.679 1.234 RESID 107 (T): CA 63.210 63.210 64.708 -1.498 RESID 107 (T): CB 69.360 69.360 69.018 0.342 RESID 107 (T): H 8.137 8.137 8.283 -0.146 RESID 108 (T): N 105.428 105.428 111.318 -5.890 RESID 108 (T): HA 4.549 4.549 4.450 0.099 RESID 108 (T): C 173.068 173.068 173.701 -0.633 RESID 108 (T): CA 60.574 60.574 61.400 -0.826 RESID 108 (T): CB 68.775 68.775 69.366 -0.591 RESID 108 (T): H 7.045 7.045 8.031 -0.986 RESID 109 (S): N 111.365 111.365 117.981 -6.616 RESID 109 (S): HA 5.165 5.165 4.933 0.232 RESID 109 (S): C 173.962 173.962 174.667 -0.705 RESID 109 (S): CA 53.252 53.252 58.230 -4.978 RESID 109 (S): CB 66.139 66.139 64.262 1.877 RESID 109 (S): H 7.040 7.040 8.114 -1.074 RESID 110 (T): N 112.221 112.221 117.183 -4.962 RESID 110 (T): HA 4.592 4.592 4.634 -0.042 RESID 110 (T): C 175.698 175.698 175.047 0.651 RESID 110 (T): CA 59.110 59.110 60.151 -1.041 RESID 110 (T): CB 70.104 70.104 70.489 -0.385 RESID 110 (T): H 8.663 8.663 8.314 0.349 RESID 111 (L): N 121.676 121.676 123.691 -2.015 RESID 111 (L): HA 4.009 4.009 3.911 0.098 RESID 111 (L): C 177.881 177.881 178.849 -0.968 RESID 111 (L): CA 57.938 57.938 58.538 -0.600 RESID 111 (L): CB 40.591 40.591 41.578 -0.987 RESID 111 (L): H 8.697 8.697 8.487 0.210 RESID 112 (Q): N 114.490 114.490 118.103 -3.613 RESID 112 (Q): HA 3.853 3.853 3.875 -0.022 RESID 112 (Q): C 179.394 179.394 177.977 1.417 RESID 112 (Q): CA 59.565 59.565 58.774 0.791 RESID 112 (Q): CB 27.910 27.910 27.682 0.228 RESID 112 (Q): H 8.089 8.089 8.915 -0.826 RESID 113 (E): N 119.877 119.877 120.187 -0.310 RESID 113 (E): HA 3.323 3.323 3.956 -0.633 RESID 113 (E): C 177.059 177.059 178.950 -1.891 RESID 113 (E): H 7.680 7.680 8.374 -0.694 RESID 114 (Q): N 116.439 116.439 119.089 -2.650 RESID 114 (Q): HA 4.207 4.207 4.083 0.124 RESID 114 (Q): C 178.749 178.749 178.554 0.195 RESID 114 (Q): CA 58.974 58.974 59.227 -0.253 RESID 114 (Q): CB 29.528 29.528 28.375 1.153 RESID 114 (Q): H 7.804 7.804 8.308 -0.504 RESID 115 (I): N 117.302 117.302 119.145 -1.843 RESID 115 (I): HA 3.919 3.919 3.825 0.094 RESID 115 (I): C 179.468 179.468 178.288 1.180 RESID 115 (I): CA 62.489 62.489 64.650 -2.161 RESID 115 (I): CB 37.729 37.729 37.382 0.347 RESID 115 (I): H 8.498 8.498 8.297 0.201 RESID 116 (G): N 119.604 119.604 107.533 12.071 RESID 116 (G): C 175.946 175.946 175.422 0.524 RESID 116 (G): CA 48.430 48.430 46.943 1.487 RESID 116 (G): H 8.169 8.169 8.187 -0.018 RESID 117 (W): N 121.361 121.361 121.725 -0.364 RESID 117 (W): HA 4.435 4.435 4.498 -0.063 RESID 117 (W): C 178.848 178.848 178.966 -0.118 RESID 117 (W): CA 62.496 62.496 58.273 4.223 RESID 117 (W): CB 27.323 27.323 30.304 -2.981 RESID 117 (W): H 8.273 8.273 7.916 0.357 RESID 118 (M): N 116.439 116.439 118.559 -2.120 RESID 118 (M): HA 4.051 4.051 4.228 -0.177 RESID 118 (M): C 177.286 177.286 177.487 -0.201 RESID 118 (M): CA 59.565 59.565 58.803 0.762 RESID 118 (M): CB 29.668 29.668 32.645 -2.977 RESID 118 (M): H 8.514 8.514 8.204 0.310 RESID 119 (T): N 103.866 103.866 111.658 -7.792 RESID 119 (T): HA 4.616 4.616 4.351 0.265 RESID 119 (T): C 173.565 173.565 174.622 -1.057 RESID 119 (T): CA 60.574 60.574 62.649 -2.075 RESID 119 (T): CB 69.946 69.946 69.370 0.576 RESID 119 (T): H 7.817 7.817 7.970 -0.153 RESID 120 (H): N 123.205 123.205 119.135 4.070 RESID 120 (H): HA 4.285 4.285 4.779 -0.494 RESID 120 (H): C 171.878 171.878 173.413 -1.535 RESID 120 (H): CA 56.634 56.634 54.829 1.805 RESID 120 (H): H 7.052 7.052 7.833 -0.781 RESID 121 (N): N 119.955 119.955 117.952 2.003 RESID 121 (N): HA 5.079 5.079 5.104 -0.025 RESID 121 (N): CA 48.859 48.859 50.729 -1.870 RESID 121 (N): CB 39.193 39.193 38.812 0.381 RESID 121 (N): H 7.538 7.538 7.774 -0.236 RESID 122 (P): CB 33.096 33.096 31.235 1.861 RESID 123 (P): HA 4.539 4.539 4.444 0.095 RESID 123 (P): C 176.070 176.070 175.656 0.414 RESID 123 (P): CA 63.668 63.668 63.371 0.297 RESID 123 (P): CB 31.427 31.427 30.963 0.464 RESID 124 (I): N 122.416 122.416 124.625 -2.209 RESID 124 (I): HA 4.185 4.185 4.299 -0.114 RESID 124 (I): CA 59.110 59.110 57.922 1.188 RESID 124 (I): CB 39.193 39.193 37.860 1.333 RESID 124 (I): H 8.276 8.276 7.587 0.689 RESID 125 (P): HA 4.335 4.335 4.424 -0.089 RESID 125 (P): C 176.614 176.614 177.458 -0.844 RESID 125 (P): CA 61.910 61.910 62.224 -0.314 RESID 125 (P): CB 34.358 34.358 32.009 2.349 RESID 126 (V): N 115.115 115.115 120.179 -5.064 RESID 126 (V): HA 3.492 3.492 3.876 -0.384 RESID 126 (V): C 176.393 176.393 176.703 -0.310 RESID 126 (V): CA 64.246 64.246 63.542 0.704 RESID 126 (V): CB 29.668 29.668 31.073 -1.405 RESID 126 (V): H 8.987 8.987 8.305 0.682 RESID 127 (G): N 106.990 106.990 109.046 -2.056 RESID 127 (G): CA 46.516 46.516 45.963 0.553 RESID 127 (G): H 7.916 7.916 8.403 -0.487 RESID 128 (E): N 121.676 121.676 121.581 0.095 RESID 128 (E): HA 4.002 4.002 3.894 0.108 RESID 128 (E): C 179.444 179.444 178.783 0.661 RESID 128 (E): CA 58.817 58.817 59.318 -0.500 RESID 128 (E): CB 29.082 29.082 29.152 -0.070 RESID 128 (E): H 7.403 7.403 8.407 -1.004 RESID 129 (I): N 121.010 121.010 115.331 5.679 RESID 129 (I): HA 3.188 3.188 3.134 0.054 RESID 129 (I): C 175.971 175.971 176.615 -0.644 RESID 129 (I): CA 65.846 65.846 64.038 1.808 RESID 129 (I): CB 39.058 39.058 36.724 2.334 RESID 129 (I): H 8.152 8.152 7.123 1.029 RESID 130 (Y): N 116.364 116.364 122.029 -5.665 RESID 130 (Y): HA 3.623 3.623 3.929 -0.306 RESID 130 (Y): C 178.526 178.526 177.375 1.151 RESID 130 (Y): H 7.470 7.470 7.152 0.318 RESID 131 (K): N 116.791 116.791 118.365 -1.574 RESID 131 (K): HA 3.678 3.678 3.899 -0.221 RESID 131 (K): C 177.608 177.608 178.841 -1.233 RESID 131 (K): CA 60.731 60.731 59.642 1.089 RESID 131 (K): CB 31.871 31.871 31.447 0.424 RESID 131 (K): H 7.896 7.896 8.661 -0.765 RESID 132 (R): N 117.302 117.302 120.359 -3.057 RESID 132 (R): HA 4.102 4.102 3.946 0.156 RESID 132 (R): CA 58.388 58.388 59.199 -0.811 RESID 132 (R): CB 28.943 28.943 29.985 -1.042 RESID 132 (R): H 7.443 7.443 7.543 -0.100 RESID 133 (W): N 121.361 121.361 118.688 2.673 RESID 133 (W): HA 4.670 4.670 4.565 0.105 RESID 133 (W): C 178.129 178.129 178.915 -0.786 RESID 133 (W): CA 59.110 59.110 58.422 0.688 RESID 133 (W): CB 27.929 27.929 28.541 -0.612 RESID 133 (W): H 8.062 8.062 7.841 0.221 RESID 134 (I): N 119.252 119.252 120.015 -0.763 RESID 134 (I): HA 3.542 3.542 3.510 0.032 RESID 134 (I): C 178.129 178.129 178.212 -0.083 RESID 134 (I): CA 65.553 65.553 65.932 -0.379 RESID 134 (I): CB 37.875 37.875 37.688 0.187 RESID 134 (I): H 8.416 8.416 8.548 -0.132 RESID 135 (I): N 121.051 121.051 119.584 1.467 RESID 135 (I): HA 3.471 3.471 3.823 -0.352 RESID 135 (I): C 178.625 178.625 178.229 0.396 RESID 135 (I): CA 65.418 65.418 63.794 1.624 RESID 135 (I): CB 38.472 38.472 36.891 1.581 RESID 135 (I): H 8.681 8.681 8.382 0.299 RESID 136 (L): N 121.715 121.715 121.391 0.324 RESID 136 (L): HA 4.254 4.254 3.972 0.282 RESID 136 (L): C 180.560 180.560 179.073 1.487 RESID 136 (L): CA 58.817 58.817 59.083 -0.266 RESID 136 (L): CB 41.244 41.244 41.758 -0.513 RESID 136 (L): H 8.291 8.291 8.345 -0.054 RESID 137 (G): N 107.650 107.650 106.258 1.392 RESID 137 (G): C 175.351 175.351 175.862 -0.511 RESID 137 (G): CA 44.916 44.916 47.181 -2.264 RESID 137 (G): H 8.020 8.020 8.262 -0.242 RESID 138 (L): N 121.051 121.051 123.091 -2.040 RESID 138 (L): HA 3.936 3.936 4.047 -0.111 RESID 138 (L): C 178.699 178.699 178.407 0.292 RESID 138 (L): CA 58.974 58.974 57.707 1.267 RESID 138 (L): CB 41.355 41.355 41.796 -0.441 RESID 138 (L): H 9.388 9.388 8.070 1.318 RESID 139 (N): N 115.739 115.739 117.503 -1.764 RESID 139 (N): HA 4.372 4.372 4.459 -0.087 RESID 139 (N): C 177.583 177.583 177.988 -0.405 RESID 139 (N): CA 57.645 57.645 56.276 1.369 RESID 139 (N): CB 38.388 38.388 38.327 0.061 RESID 139 (N): H 8.476 8.476 8.384 0.092 RESID 140 (K): N 119.252 119.252 119.715 -0.463 RESID 140 (K): HA 4.096 4.096 4.057 0.039 RESID 140 (K): C 177.558 177.558 178.880 -1.322 RESID 140 (K): CA 59.565 59.565 58.970 0.595 RESID 140 (K): CB 32.599 32.599 32.362 0.237 RESID 140 (K): H 7.523 7.523 7.575 -0.052 RESID 141 (I): N 120.307 120.307 121.118 -0.811 RESID 141 (I): HA 3.753 3.753 3.623 0.130 RESID 141 (I): C 178.055 178.055 177.991 0.064 RESID 141 (I): CA 65.854 65.854 65.826 0.028 RESID 141 (I): CB 37.887 37.887 38.256 -0.369 RESID 141 (I): H 7.690 7.690 8.420 -0.730 RESID 142 (V): N 118.900 118.900 118.719 0.181 RESID 142 (V): HA 3.964 3.964 3.048 0.916 RESID 142 (V): C 178.179 178.179 177.308 0.871 RESID 142 (V): CA 64.862 64.862 65.512 -0.650 RESID 142 (V): CB 31.579 31.579 31.962 -0.383 RESID 142 (V): H 8.565 8.565 7.970 0.595 RESID 143 (R): N 117.846 117.846 118.664 -0.818 RESID 143 (R): HA 4.133 4.133 4.185 -0.052 RESID 143 (R): C 178.699 178.699 177.243 1.456 RESID 143 (R): CA 58.393 58.393 57.851 0.542 RESID 143 (R): H 7.442 7.442 7.558 -0.116 RESID 144 (M): N 117.846 117.846 117.417 0.429 RESID 144 (M): HA 4.177 4.177 4.163 0.014 RESID 144 (M): C 176.715 176.715 177.696 -0.981 RESID 144 (M): CA 57.059 57.059 57.662 -0.603 RESID 144 (M): CB 32.599 32.599 33.055 -0.456 RESID 144 (M): H 7.772 7.772 7.552 0.220 RESID 145 (Y): N 116.989 116.989 111.095 5.894 RESID 145 (Y): HA 4.567 4.567 4.881 -0.314 RESID 145 (Y): C 175.673 175.673 175.491 0.182 RESID 145 (Y): CA 57.806 57.806 55.940 1.867 RESID 145 (Y): CB 38.461 38.461 38.748 -0.287 RESID 145 (Y): H 7.903 7.903 6.886 1.017 RESID 146 (S): N 117.315 117.315 115.450 1.865 RESID 146 (S): HA 4.753 4.753 4.917 -0.164 RESID 146 (S): CA 55.888 55.888 55.569 0.319 RESID 146 (S): CB 63.503 63.503 64.659 -1.156 RESID 146 (S): H 7.782 7.782 7.418 0.364 RESID 147 (P): HA 4.112 4.112 4.463 -0.351 RESID 147 (P): C 177.360 177.360 177.224 0.136 RESID 147 (P): CA 62.489 62.489 65.409 -2.920 RESID 147 (P): CB 31.142 31.142 32.179 -1.037 RESID 148 (T): N 114.330 114.330 108.917 5.413 RESID 148 (T): HA 4.215 4.215 4.432 -0.217 RESID 148 (T): C 174.234 174.234 175.800 -1.566 RESID 148 (T): CA 61.910 61.910 63.205 -1.295 RESID 148 (T): CB 68.944 68.944 69.066 -0.122 RESID 148 (T): H 8.090 8.090 8.251 -0.161 RESID 149 (S): N 116.989 116.989 118.503 -1.514 RESID 149 (S): HA 4.455 4.455 4.274 0.181 RESID 149 (S): C 178.575 178.575 176.262 2.313 RESID 149 (S): CA 57.499 57.499 60.565 -3.066 RESID 149 (S): CB 64.089 64.089 62.780 1.309 RESID 149 (S): H 8.250 8.250 8.384 -0.134 RESID 150 (I): N 122.301 122.301 122.646 -0.345 RESID 150 (I): HA 4.074 4.074 3.761 0.313 RESID 150 (I): C 178.451 178.451 178.161 0.290 RESID 150 (I): CA 60.867 60.867 63.455 -2.588 RESID 150 (I): CB 40.220 40.220 36.511 3.709 RESID 150 (I): H 7.877 7.877 8.360 -0.483 RESID 151 (L): N 118.864 118.864 117.590 1.274 RESID 151 (L): HA 3.853 3.853 4.287 -0.434 RESID 151 (L): C 177.608 177.608 177.400 0.208 RESID 151 (L): CA 57.217 57.217 57.496 -0.279 RESID 151 (L): CB 40.788 40.788 41.325 -0.538 RESID 151 (L): H 7.544 7.544 7.920 -0.376 RESID 152 (D): N 115.736 115.736 118.951 -3.215 RESID 152 (D): HA 4.624 4.624 4.635 -0.011 RESID 152 (D): C 175.772 175.772 176.334 -0.562 RESID 152 (D): CA 53.252 53.252 55.836 -2.584 RESID 152 (D): CB 40.410 40.410 41.784 -1.374 RESID 152 (D): H 7.610 7.610 8.113 -0.503 RESID 153 (I): N 121.699 121.699 121.550 0.149 RESID 153 (I): HA 4.151 4.151 4.298 -0.147 RESID 153 (I): C 173.713 173.713 174.670 -0.957 RESID 153 (I): CA 59.402 59.402 60.747 -1.345 RESID 153 (I): CB 35.093 35.093 38.017 -2.924 RESID 153 (I): H 7.406 7.406 7.434 -0.028 RESID 154 (R): N 124.877 124.877 125.632 -0.755 RESID 154 (R): HA 4.750 4.750 4.877 -0.127 RESID 154 (R): C 175.723 175.723 175.309 0.414 RESID 154 (R): CA 53.838 53.838 54.143 -0.305 RESID 154 (R): CB 30.272 30.272 32.467 -2.195 RESID 154 (R): H 8.193 8.193 8.151 0.042 RESID 155 (Q): N 126.363 126.363 122.437 3.926 RESID 155 (Q): HA 3.720 3.720 3.871 -0.151 RESID 155 (Q): C 177.037 177.037 175.520 1.517 RESID 155 (Q): CA 54.875 54.875 54.267 0.608 RESID 155 (Q): CB 26.151 26.151 28.541 -2.390 RESID 155 (Q): H 7.647 7.647 8.065 -0.418 RESID 156 (G): N 116.439 116.439 114.859 1.580 RESID 156 (G): CA 44.465 44.465 43.302 1.163 RESID 156 (G): H 9.772 9.772 8.448 1.324 RESID 157 (P): HA 4.372 4.372 4.322 0.050 RESID 157 (P): C 178.551 178.551 177.327 1.224 RESID 157 (P): CA 64.832 64.832 64.658 0.174 RESID 157 (P): CB 30.857 30.857 32.019 -1.162 RESID 158 (K): N 116.364 116.364 117.713 -1.349 RESID 158 (K): HA 4.277 4.277 4.351 -0.074 RESID 158 (K): C 175.499 175.499 175.907 -0.408 RESID 158 (K): CA 54.423 54.423 55.510 -1.087 RESID 158 (K): CB 31.427 31.427 32.170 -0.743 RESID 158 (K): H 8.511 8.511 8.187 0.324 RESID 159 (E): N 125.580 125.580 122.197 3.383 RESID 159 (E): HA 4.537 4.537 4.581 -0.044 RESID 159 (E): CA 54.874 54.874 53.773 1.101 RESID 159 (E): CB 30.993 30.993 29.954 1.039 RESID 159 (E): H 6.922 6.922 7.793 -0.871 RESID 160 (P): HA 4.556 4.556 4.539 0.017 RESID 160 (P): C 177.410 177.410 176.758 0.652 RESID 161 (F): N 128.041 128.041 127.738 0.303 RESID 161 (F): HA 4.381 4.381 4.280 0.101 RESID 161 (F): C 176.740 176.740 177.188 -0.448 RESID 161 (F): CA 61.910 61.910 60.431 1.479 RESID 161 (F): CB 38.608 38.608 39.616 -1.008 RESID 161 (F): H 9.424 9.424 9.010 0.414 RESID 162 (R): N 115.115 115.115 120.723 -5.608 RESID 162 (R): HA 3.711 3.711 3.954 -0.243 RESID 162 (R): C 177.162 177.162 178.207 -1.045 RESID 162 (R): CA 59.695 59.695 59.706 -0.011 RESID 162 (R): CB 29.646 29.646 29.116 0.530 RESID 162 (R): H 8.989 8.989 8.620 0.369 RESID 163 (D): N 118.239 118.239 117.062 1.177 RESID 163 (D): HA 4.302 4.302 4.365 -0.063 RESID 163 (D): C 178.055 178.055 178.367 -0.312 RESID 163 (D): CA 56.474 56.474 57.635 -1.161 RESID 163 (D): CB 39.644 39.644 40.471 -0.827 RESID 163 (D): H 6.863 6.863 8.521 -1.658 RESID 164 (Y): N 124.174 124.174 121.532 2.642 RESID 164 (Y): HA 4.455 4.455 4.101 0.354 RESID 164 (Y): C 177.459 177.459 177.271 0.188 RESID 164 (Y): CA 57.217 57.217 61.544 -4.327 RESID 164 (Y): CB 37.729 37.729 38.391 -0.662 RESID 164 (Y): H 7.469 7.469 7.835 -0.366 RESID 165 (V): N 119.955 119.955 118.469 1.486 RESID 165 (V): HA 2.690 2.690 2.892 -0.202 RESID 165 (V): C 177.658 177.658 177.319 0.339 RESID 165 (V): CA 66.013 66.013 66.580 -0.567 RESID 165 (V): CB 30.857 30.857 31.061 -0.204 RESID 165 (V): H 8.153 8.153 8.235 -0.082 RESID 166 (D): N 117.302 117.302 119.604 -2.302 RESID 166 (D): HA 4.389 4.389 3.882 0.507 RESID 166 (D): C 176.219 176.219 178.156 -1.937 RESID 166 (D): CA 57.220 57.220 57.382 -0.162 RESID 166 (D): CB 40.220 40.220 40.768 -0.548 RESID 166 (D): H 7.444 7.444 7.630 -0.186 RESID 167 (R): N 119.489 119.489 118.061 1.428 RESID 167 (R): HA 4.114 4.114 3.948 0.166 RESID 167 (R): C 176.293 176.293 178.391 -2.098 RESID 167 (R): CA 59.402 59.402 57.238 2.164 RESID 167 (R): CB 30.114 30.114 29.492 0.622 RESID 167 (R): H 7.845 7.845 7.506 0.339 RESID 168 (F): N 123.864 123.864 122.668 1.196 RESID 168 (F): HA 3.804 3.804 3.881 -0.077 RESID 168 (F): C 177.087 177.087 176.719 0.368 RESID 168 (F): CA 61.453 61.453 62.029 -0.576 RESID 168 (F): CB 36.715 36.715 38.593 -1.878 RESID 168 (F): H 8.912 8.912 7.640 1.272 RESID 169 (Y): N 116.052 116.052 115.161 0.891 RESID 169 (Y): HA 4.033 4.033 4.276 -0.243 RESID 169 (Y): C 175.673 175.673 177.537 -1.864 RESID 169 (Y): CA 61.317 61.317 58.319 2.998 RESID 169 (Y): CB 36.703 36.703 36.988 -0.285 RESID 169 (Y): H 8.517 8.517 7.664 0.853 RESID 170 (K): N 121.676 121.676 120.869 0.807 RESID 170 (K): HA 3.978 3.978 4.066 -0.088 RESID 170 (K): C 176.219 176.219 178.757 -2.538 RESID 170 (K): CA 59.695 59.695 59.672 0.023 RESID 170 (K): CB 31.871 31.871 32.002 -0.130 RESID 170 (K): H 8.295 8.295 7.053 1.242 RESID 171 (T): N 116.791 116.791 115.569 1.222 RESID 171 (T): HA 3.951 3.951 4.054 -0.103 RESID 171 (T): C 179.096 179.096 176.378 2.718 RESID 171 (T): CA 66.432 66.432 65.917 0.515 RESID 171 (T): CB 67.896 67.896 68.618 -0.722 RESID 171 (T): H 7.607 7.607 7.760 -0.153 RESID 172 (L): N 122.768 122.768 121.861 0.907 RESID 172 (L): HA 3.820 3.820 4.154 -0.334 RESID 172 (L): C 176.913 176.913 178.363 -1.450 RESID 172 (L): CA 57.352 57.352 57.721 -0.369 RESID 172 (L): CB 41.537 41.537 41.976 -0.439 RESID 172 (L): H 7.874 7.874 7.416 0.458 RESID 173 (R): N 116.663 116.663 118.401 -1.738 RESID 173 (R): HA 4.135 4.135 4.204 -0.069 RESID 173 (R): C 178.055 178.055 177.882 0.173 RESID 173 (R): CA 57.645 57.645 57.602 0.043 RESID 173 (R): CB 29.235 29.235 30.449 -1.214 RESID 173 (R): H 7.899 7.899 8.132 -0.233 RESID 174 (A): N 121.051 121.051 120.359 0.692 RESID 174 (A): HA 4.210 4.210 4.098 0.112 RESID 174 (A): C 175.648 175.648 177.567 -1.919 RESID 174 (A): CA 52.959 52.959 53.839 -0.880 RESID 174 (A): CB 17.520 17.520 18.657 -1.137 RESID 174 (A): H 7.520 7.520 7.578 -0.058 RESID 175 (E): N 117.846 117.846 118.496 -0.650 RESID 175 (E): HA 4.239 4.239 4.326 -0.087 RESID 175 (E): C 176.765 176.765 176.128 0.637 RESID 175 (E): CA 55.888 55.888 55.471 0.417 RESID 175 (E): CB 29.082 29.082 29.974 -0.892 RESID 175 (E): H 7.782 7.782 7.574 0.208 RESID 176 (Q): N 118.239 118.239 119.775 -1.536 RESID 176 (Q): HA 4.163 4.163 4.322 -0.159 RESID 176 (Q): C 178.551 178.551 174.508 4.043 RESID 176 (Q): CA 55.595 55.595 55.590 0.005 RESID 176 (Q): CB 27.982 27.982 28.241 -0.259 RESID 176 (Q): H 8.089 8.089 8.525 -0.436 RESID 177 (A): N 122.768 122.768 128.679 -5.911 RESID 177 (A): HA 4.285 4.285 4.632 -0.347 RESID 177 (A): C 176.616 176.616 175.599 1.017 RESID 177 (A): CA 53.720 53.720 52.522 1.198 RESID 177 (A): CB 17.944 17.944 20.573 -2.629 RESID 177 (A): H 7.859 7.859 7.887 -0.028 RESID 178 (S): N 114.490 114.490 116.536 -2.046 RESID 178 (S): HA 4.356 4.356 4.699 -0.344 RESID 178 (S): C 174.706 174.706 173.582 1.124 RESID 178 (S): CA 57.645 57.645 58.592 -0.947 RESID 178 (S): CB 63.796 63.796 63.441 0.355 RESID 178 (S): H 8.086 8.086 8.251 -0.165 RESID 179 (Q): N 120.739 120.739 123.206 -2.467 RESID 179 (Q): HA 4.135 4.135 4.447 -0.312 RESID 179 (Q): C 177.286 177.286 175.234 2.052 RESID 179 (Q): CA 56.474 56.474 56.279 0.195 RESID 179 (Q): CB 28.064 28.064 29.333 -1.269 RESID 179 (Q): H 8.469 8.469 7.978 0.491 RESID 180 (E): N 118.864 118.864 119.294 -0.430 RESID 180 (E): HA 4.199 4.199 4.575 -0.376 RESID 180 (E): C 177.583 177.583 176.024 1.559 RESID 180 (E): CA 57.059 57.059 56.258 0.801 RESID 180 (E): CB 28.650 28.650 30.288 -1.638 RESID 180 (E): H 8.387 8.387 8.361 0.026 RESID 181 (V): N 120.114 120.114 119.203 0.911 RESID 181 (V): HA 3.917 3.917 4.409 -0.492 RESID 181 (V): C 178.228 178.228 174.926 3.302 RESID 181 (V): CA 62.917 62.917 60.486 2.432 RESID 181 (V): CB 31.647 31.647 30.198 1.449 RESID 181 (V): H 7.685 7.685 7.778 -0.093 RESID 182 (K): N 118.552 118.552 124.223 -5.671 RESID 182 (K): HA 4.129 4.129 4.379 -0.250 RESID 182 (K): C 177.930 177.930 176.967 0.963 RESID 182 (K): CA 56.766 56.766 57.416 -0.650 RESID 182 (K): CB 31.579 31.579 32.985 -1.406 RESID 182 (K): H 8.447 8.447 8.091 0.356 RESID 183 (N): N 118.864 118.864 116.945 1.919 RESID 183 (N): HA 4.670 4.670 4.811 -0.141 RESID 183 (N): C 178.327 178.327 175.691 2.636 RESID 183 (N): CA 53.545 53.545 53.993 -0.448 RESID 183 (N): CB 37.729 37.729 39.381 -1.652 RESID 183 (N): H 8.464 8.464 7.935 0.529 RESID 184 (A): N 122.301 122.301 123.117 -0.816 RESID 184 (A): HA 4.187 4.187 4.394 -0.207 RESID 184 (A): C 175.896 175.896 178.579 -2.683 RESID 184 (A): CA 52.666 52.666 54.495 -1.829 RESID 184 (A): CB 17.520 17.520 18.636 -1.116 RESID 184 (A): H 8.087 8.087 8.283 -0.196 RESID 185 (A): N 121.989 121.989 117.679 4.310 RESID 185 (A): HA 4.295 4.295 4.149 0.146 RESID 185 (A): C 176.070 176.070 179.223 -3.153 RESID 185 (A): CA 52.959 52.959 54.296 -1.337 RESID 185 (A): CB 17.227 17.227 18.433 -1.206 RESID 185 (A): H 8.254 8.254 8.209 0.045 RESID 186 (T): N 114.177 114.177 114.842 -0.665 RESID 186 (T): HA 3.932 3.932 4.238 -0.306 RESID 186 (T): C 180.064 180.064 176.189 3.875 RESID 186 (T): CA 64.246 64.246 66.258 -2.012 RESID 186 (T): CB 68.482 68.482 68.916 -0.434 RESID 186 (T): H 8.093 8.093 7.446 0.647 RESID 187 (E): N 118.864 118.864 121.508 -2.644 RESID 187 (E): HA 4.037 4.037 3.952 0.085 RESID 187 (E): C 177.831 177.831 178.465 -0.634 RESID 187 (E): CA 58.524 58.524 60.323 -1.799 RESID 187 (E): CB 28.064 28.064 29.395 -1.331 RESID 187 (E): H 8.398 8.398 8.512 -0.114 RESID 188 (T): N 111.677 111.677 112.950 -1.273 RESID 188 (T): HA 3.956 3.956 4.147 -0.191 RESID 188 (T): C 176.268 176.268 176.414 -0.146 RESID 188 (T): CA 64.381 64.381 65.124 -0.743 RESID 188 (T): CB 68.482 68.482 68.813 -0.331 RESID 188 (T): H 7.636 7.636 7.451 0.185 RESID 189 (L): N 122.301 122.301 122.958 -0.657 RESID 189 (L): HA 4.105 4.105 4.222 -0.117 RESID 189 (L): C 177.261 177.261 179.229 -1.968 RESID 189 (L): CA 56.766 56.766 57.807 -1.041 RESID 189 (L): CB 41.829 41.829 41.136 0.693 RESID 189 (L): H 7.878 7.878 7.451 0.427 RESID 190 (L): N 119.489 119.489 120.413 -0.924 RESID 190 (L): HA 3.521 3.521 3.272 0.249 RESID 190 (L): C 177.583 177.583 178.823 -1.240 RESID 190 (L): CA 57.220 57.220 57.325 -0.105 RESID 190 (L): CB 41.392 41.392 41.589 -0.197 RESID 190 (L): H 7.512 7.512 8.363 -0.851 RESID 191 (V): N 116.364 116.364 117.719 -1.355 RESID 191 (V): HA 3.604 3.604 3.720 -0.116 RESID 191 (V): C 177.286 177.286 177.782 -0.496 RESID 191 (V): CA 66.013 66.013 65.782 0.231 RESID 191 (V): CB 31.286 31.286 31.203 0.083 RESID 191 (V): H 7.480 7.480 7.609 -0.129 RESID 192 (Q): N 116.403 116.403 117.048 -0.645 RESID 192 (Q): HA 3.831 3.831 4.245 -0.414 RESID 192 (Q): C 177.534 177.534 177.937 -0.403 RESID 192 (Q): CA 58.974 58.974 58.288 0.686 RESID 192 (Q): CB 30.857 30.857 29.293 1.564 RESID 192 (Q): H 7.765 7.765 8.079 -0.314 RESID 193 (N): N 115.115 115.115 117.233 -2.118 RESID 193 (N): HA 4.827 4.827 4.646 0.181 RESID 193 (N): C 181.379 181.379 175.030 6.349 RESID 193 (N): CA 52.080 52.080 55.182 -3.102 RESID 193 (N): CB 37.729 37.729 39.561 -1.832 RESID 193 (N): H 7.768 7.768 8.223 -0.455 RESID 194 (A): N 124.176 124.176 121.487 2.689 RESID 194 (A): HA 4.270 4.270 4.259 0.011 RESID 194 (A): C 175.648 175.648 176.233 -0.585 RESID 194 (A): CA 51.202 51.202 51.283 -0.081 RESID 194 (A): CB 18.556 18.556 19.753 -1.196 RESID 194 (A): H 7.217 7.217 7.607 -0.390 RESID 195 (N): N 119.177 119.177 117.304 1.873 RESID 195 (N): HA 4.534 4.534 4.442 0.092 RESID 195 (N): CA 50.909 50.909 52.269 -1.360 RESID 195 (N): CB 34.800 34.800 37.062 -2.262 RESID 195 (N): H 8.992 8.992 8.146 0.846 RESID 196 (P): HA 4.269 4.269 4.301 -0.032 RESID 196 (P): C 178.824 178.824 178.193 0.631 RESID 196 (P): CA 65.553 65.553 65.244 0.309 RESID 196 (P): CB 31.579 31.579 31.862 -0.283 RESID 197 (D): N 114.802 114.802 119.105 -4.303 RESID 197 (D): HA 4.292 4.292 4.302 -0.010 RESID 197 (D): C 179.022 179.022 177.850 1.172 RESID 197 (D): CA 56.307 56.307 58.071 -1.764 RESID 197 (D): CB 40.806 40.806 39.895 0.911 RESID 197 (D): H 7.623 7.623 8.700 -1.077 RESID 198 (C): N 115.739 115.739 117.725 -1.986 RESID 198 (C): HA 4.243 4.243 4.031 0.212 RESID 198 (C): C 176.343 176.343 176.102 0.241 RESID 198 (C): CA 62.917 62.917 61.507 1.411 RESID 198 (C): CB 27.323 27.323 27.488 -0.166 RESID 198 (C): H 8.469 8.469 8.092 0.377 RESID 199 (K): N 121.051 121.051 120.631 0.420 RESID 199 (K): HA 4.202 4.202 3.823 0.379 RESID 199 (K): C 176.616 176.616 178.517 -1.901 RESID 199 (K): CA 59.560 59.560 60.174 -0.614 RESID 199 (K): CB 31.579 31.579 32.106 -0.527 RESID 199 (K): H 9.401 9.401 7.871 1.530 RESID 200 (T): N 112.302 112.302 115.405 -3.103 RESID 200 (T): HA 3.728 3.728 4.010 -0.282 RESID 200 (T): C 176.318 176.318 176.800 -0.482 RESID 200 (T): CA 66.139 66.139 66.673 -0.534 RESID 200 (T): CB 68.189 68.189 68.743 -0.554 RESID 200 (T): H 7.512 7.512 7.802 -0.290 RESID 201 (I): N 121.676 121.676 121.154 0.522 RESID 201 (I): HA 3.587 3.587 3.809 -0.222 RESID 201 (I): C 177.261 177.261 177.384 -0.123 RESID 201 (I): CA 64.246 64.246 64.201 0.045 RESID 201 (I): CB 37.143 37.143 37.634 -0.491 RESID 201 (I): H 6.704 6.704 7.173 -0.469 RESID 202 (L): N 118.239 118.239 121.297 -3.058 RESID 202 (L): HA 3.682 3.682 3.984 -0.302 RESID 202 (L): C 178.228 178.228 178.837 -0.609 RESID 202 (L): CA 56.766 56.766 58.515 -1.749 RESID 202 (L): CB 41.829 41.829 41.368 0.461 RESID 202 (L): H 8.421 8.421 8.321 0.100 RESID 203 (K): N 118.425 118.425 117.837 0.588 RESID 203 (K): HA 3.936 3.936 4.111 -0.175 RESID 203 (K): C 178.253 178.253 178.418 -0.165 RESID 203 (K): CA 58.231 58.231 58.694 -0.463 RESID 203 (K): CB 30.993 30.993 31.841 -0.848 RESID 203 (K): H 8.403 8.403 8.232 0.171 RESID 204 (A): N 119.177 119.177 121.409 -2.232 RESID 204 (A): HA 4.181 4.181 4.322 -0.141 RESID 204 (A): C 178.699 178.699 178.665 0.034 RESID 204 (A): CA 53.116 53.116 53.616 -0.500 RESID 204 (A): CB 17.227 17.227 18.657 -1.431 RESID 204 (A): H 7.061 7.061 7.432 -0.371 RESID 205 (L): N 117.302 117.302 119.281 -1.979 RESID 205 (L): HA 4.094 4.094 4.217 -0.123 RESID 205 (L): C 178.303 178.303 177.153 1.150 RESID 205 (L): CA 56.045 56.045 55.467 0.578 RESID 205 (L): CB 41.392 41.392 42.871 -1.479 RESID 205 (L): H 7.329 7.329 7.610 -0.281 RESID 206 (G): N 103.866 103.866 106.774 -2.908 RESID 206 (G): CA 43.880 43.880 44.070 -0.190 RESID 206 (G): H 7.355 7.355 7.535 -0.180 RESID 207 (P): HA 4.451 4.451 4.376 0.075 RESID 207 (P): C 178.055 178.055 178.038 0.017 RESID 207 (P): CA 62.917 62.917 62.697 0.221 RESID 207 (P): CB 30.700 30.700 32.325 -1.625 RESID 208 (G): N 109.178 109.178 107.305 1.873 RESID 208 (G): CA 44.758 44.758 45.475 -0.717 RESID 208 (G): H 8.684 8.684 8.679 0.005 RESID 209 (A): N 122.926 122.926 121.677 1.249 RESID 209 (A): HA 4.337 4.337 4.189 0.148 RESID 209 (A): C 177.608 177.608 177.457 0.151 RESID 209 (A): CA 52.531 52.531 52.554 -0.023 RESID 209 (A): CB 17.970 17.970 19.694 -1.724 RESID 209 (A): H 7.053 7.053 7.607 -0.554 RESID 210 (T): N 112.615 112.615 117.843 -5.228 RESID 210 (T): HA 4.356 4.356 4.484 -0.128 RESID 210 (T): C 174.904 174.904 176.005 -1.101 RESID 210 (T): CA 59.560 59.560 61.415 -1.855 RESID 210 (T): CB 70.703 70.703 69.951 0.752 RESID 210 (T): H 8.467 8.467 8.392 0.075 RESID 211 (L): N 121.989 121.989 126.387 -4.398 RESID 211 (L): HA 4.262 4.262 3.928 0.334 RESID 211 (L): C 179.002 179.002 178.887 0.115 RESID 211 (L): CA 57.352 57.352 59.110 -1.758 RESID 211 (L): CB 40.072 40.072 41.511 -1.439 RESID 211 (L): H 8.837 8.837 8.824 0.013 RESID 212 (E): N 117.011 117.011 117.794 -0.783 RESID 212 (E): HA 3.943 3.943 3.961 -0.018 RESID 212 (E): C 181.230 181.230 179.079 2.151 RESID 212 (E): CA 59.695 59.695 59.798 -0.103 RESID 212 (E): CB 28.357 28.357 29.082 -0.725 RESID 212 (E): H 8.505 8.505 8.767 -0.262 RESID 213 (E): N 120.427 120.427 120.671 -0.244 RESID 213 (E): HA 3.874 3.874 4.138 -0.264 RESID 213 (E): C 180.014 180.014 178.973 1.041 RESID 213 (E): CA 58.524 58.524 59.194 -0.670 RESID 213 (E): CB 29.384 29.384 29.357 0.027 RESID 213 (E): H 7.690 7.690 7.526 0.164 RESID 214 (M): N 118.552 118.552 118.528 0.024 RESID 214 (M): HA 4.019 4.019 4.009 0.010 RESID 214 (M): C 177.335 177.335 178.539 -1.204 RESID 214 (M): CA 59.695 59.695 59.950 -0.255 RESID 214 (M): CB 32.164 32.164 32.644 -0.480 RESID 214 (M): H 8.446 8.446 8.644 -0.198 RESID 215 (M): N 116.364 116.364 119.405 -3.041 RESID 215 (M): HA 4.119 4.119 4.259 -0.140 RESID 215 (M): C 174.284 174.284 178.027 -3.743 RESID 215 (M): CA 58.524 58.524 58.632 -0.108 RESID 215 (M): CB 31.871 31.871 31.951 -0.080 RESID 215 (M): H 8.514 8.514 8.189 0.325 RESID 216 (T): N 116.052 116.052 116.292 -0.240 RESID 216 (T): HA 3.788 3.788 4.018 -0.230 RESID 216 (T): C 176.616 176.616 176.643 -0.027 RESID 216 (T): CA 65.553 65.553 67.100 -1.547 RESID 216 (T): CB 67.896 67.896 68.689 -0.793 RESID 216 (T): H 8.255 8.255 7.815 0.440 RESID 217 (A): N 122.301 122.301 123.703 -1.402 RESID 217 (A): HA 4.229 4.229 4.154 0.075 RESID 217 (A): C 180.064 180.064 179.225 0.839 RESID 217 (A): CA 54.289 54.289 55.055 -0.766 RESID 217 (A): CB 18.106 18.106 18.174 -0.068 RESID 217 (A): H 7.874 7.874 8.074 -0.200 RESID 218 (C): N 110.115 110.115 117.462 -7.347 RESID 218 (C): HA 4.302 4.302 3.974 0.328 RESID 218 (C): C 175.400 175.400 176.966 -1.566 RESID 218 (C): CA 59.565 59.565 62.164 -2.599 RESID 218 (C): CB 27.949 27.949 27.964 -0.015 RESID 218 (C): H 7.271 7.271 7.998 -0.727 RESID 219 (Q): N 121.364 121.364 118.075 3.289 RESID 219 (Q): HA 4.186 4.186 4.252 -0.066 RESID 219 (Q): C 176.442 176.442 177.367 -0.925 RESID 219 (Q): CA 57.803 57.803 58.000 -0.197 RESID 219 (Q): CB 27.920 27.920 29.104 -1.184 RESID 219 (Q): H 7.425 7.425 8.017 -0.592 RESID 220 (G): N 109.490 109.490 107.354 2.136 RESID 220 (G): C 177.355 177.355 174.254 3.101 RESID 220 (G): CA 44.465 44.465 44.870 -0.405 RESID 220 (G): H 8.597 8.597 7.856 0.741 RESID 221 (V): N 120.114 120.114 122.400 -2.286 RESID 221 (V): HA 3.888 3.888 3.853 0.035 RESID 221 (V): C 176.938 176.938 176.701 0.237 RESID 221 (V): CA 62.624 62.624 63.991 -1.367 RESID 221 (V): CB 30.407 30.407 32.410 -2.002 RESID 221 (V): H 7.284 7.284 7.404 -0.120 RESID 222 (G): N 115.427 115.427 114.393 1.034 RESID 222 (G): C 174.036 174.036 174.334 -0.298 RESID 222 (G): CA 44.173 44.173 45.255 -1.082 RESID 222 (G): H 8.665 8.665 8.704 -0.039 RESID 223 (G): N 107.928 107.928 107.855 0.073 RESID 223 (G): CA 43.158 43.158 44.570 -1.412 RESID 223 (G): H 7.913 7.913 7.654 0.259 RESID 224 (P): HA 4.418 4.418 4.312 0.106 RESID 224 (P): C 177.806 177.806 177.639 0.167 RESID 224 (P): CA 62.624 62.624 63.676 -1.052 RESID 224 (P): CB 30.441 30.441 31.838 -1.397 RESID 225 (G): N 108.553 108.553 107.186 1.367 RESID 225 (G): C 173.962 173.962 173.860 0.102 RESID 225 (G): CA 44.758 44.758 45.185 -0.427 RESID 225 (G): H 8.449 8.449 8.525 -0.076 RESID 226 (H): N 118.239 118.239 120.832 -2.593 RESID 226 (H): HA 4.584 4.584 4.835 -0.251 RESID 226 (H): C 174.433 174.433 175.539 -1.106 RESID 226 (H): CA 55.302 55.302 55.250 0.052 RESID 226 (H): CB 29.100 29.100 30.663 -1.563 RESID 226 (H): H 8.156 8.156 8.008 0.148 RESID 227 (K): N 121.676 121.676 123.622 -1.946 RESID 227 (K): HA 4.290 4.290 4.325 -0.035 RESID 227 (K): C 175.896 175.896 176.019 -0.123 RESID 227 (K): CA 55.595 55.595 55.775 -0.180 RESID 227 (K): CB 30.407 30.407 32.765 -2.358 RESID 227 (K): H 8.313 8.313 8.518 -0.205 RESID 228 (A): N 124.801 124.801 123.476 1.325 RESID 228 (A): HA 4.229 4.229 4.187 0.042 RESID 228 (A): C 177.509 177.509 178.164 -0.655 RESID 228 (A): CA 51.202 51.202 52.407 -1.205 RESID 228 (A): CB 17.813 17.813 18.730 -0.917 RESID 228 (A): H 8.283 8.283 8.234 0.049 RESID 229 (R): N 120.427 120.427 124.367 -3.940 RESID 229 (R): HA 4.326 4.326 4.144 0.182 RESID 229 (R): C 176.045 176.045 175.784 0.261 RESID 229 (R): CA 55.302 55.302 56.102 -0.800 RESID 229 (R): CB 28.064 28.064 30.830 -2.766 RESID 229 (R): H 8.328 8.328 8.335 -0.007 RESID 230 (V): N 121.051 121.051 122.390 -1.339 RESID 230 (V): HA 4.067 4.067 4.275 -0.208 RESID 230 (V): C 173.143 173.143 174.899 -1.756 RESID 230 (V): CA 61.745 61.745 61.903 -0.158 RESID 230 (V): CB 31.579 31.579 31.887 -0.308 RESID 230 (V): H 8.043 8.043 8.397 -0.354 N HA C CA CB H RESID 2 (I): -2.441 0.157 0.242 -1.292 -3.743 0.788 RESID 3 (V): 1.441 -0.692 -0.256 1.540 -3.065 -0.130 RESID 4 (Q): 0.108 -0.144 1.899 0.911 -0.251 -0.206 RESID 5 (N): 0.841 0.108 -3.504 -0.424 -0.700 0.167 RESID 6 (L): -2.843 -0.024 0.087 -0.875 0.523 -0.612 RESID 7 (Q): -0.505 0.081 -0.960 -1.188 0.171 -0.486 RESID 8 (G): 0.790 ----- 0.634 0.318 ----- 0.006 RESID 9 (Q): -0.470 -0.342 0.711 0.635 -0.617 0.281 RESID 10 (M): -3.372 0.085 -2.094 -1.349 -0.893 -0.448 RESID 11 (V): 1.353 -0.632 0.481 2.382 -2.928 -0.094 RESID 12 (H): -4.490 -0.062 -0.293 -1.103 -1.664 -0.026 RESID 13 (Q): -0.267 0.065 -0.921 -0.055 0.877 0.370 RESID 14 (A): -1.475 0.220 0.351 0.365 -1.801 -0.098 RESID 15 (I): -0.189 0.017 -1.919 -1.569 -0.782 -0.599 RESID 16 (S): 3.111 -0.254 ----- 0.164 -0.810 0.017 RESID 17 (P): ----- -0.217 0.119 0.068 -0.651 ----- RESID 18 (R): -2.872 -0.006 0.660 -1.507 -0.710 -0.888 RESID 19 (T): 4.188 -0.252 -0.354 -2.195 0.498 -0.249 RESID 20 (L): -0.457 0.062 -0.784 0.064 -0.663 0.490 RESID 21 (N): -1.498 -0.191 -2.000 -1.175 1.612 -0.060 RESID 22 (A): -0.906 0.092 0.506 0.391 -0.345 -0.890 RESID 23 (W): 1.587 0.350 -2.100 -3.377 -0.012 -0.289 RESID 24 (V): -1.822 -0.484 0.163 0.119 0.944 0.519 RESID 25 (K): -4.558 0.023 -0.644 -0.528 -1.625 -0.305 RESID 26 (V): -1.607 0.136 -0.553 -1.196 -0.933 -0.382 RESID 27 (V): 0.423 -0.271 2.400 0.169 -0.710 -0.048 RESID 28 (E): 2.146 -0.080 0.766 1.130 -0.100 0.275 RESID 29 (E): -2.829 -0.004 0.855 -0.940 1.306 0.223 RESID 30 (K): -1.962 -0.362 1.104 2.464 0.122 0.794 RESID 31 (A): 1.628 -0.179 -3.950 -2.401 -0.709 -0.147 RESID 32 (F): -5.829 -0.006 -1.023 0.082 0.940 -1.802 RESID 33 (S): -3.082 0.300 ----- -1.502 0.295 -0.474 RESID 34 (P): ----- -0.141 -0.142 1.206 -0.353 ----- RESID 35 (E): -1.010 -0.250 1.820 0.797 0.468 -0.039 RESID 36 (V): -3.812 -0.011 0.829 0.010 -0.046 0.665 RESID 37 (I): -2.653 -0.078 ----- -0.088 6.903 -0.187 RESID 38 (P): ----- 0.092 0.999 -1.504 -1.104 ----- RESID 39 (M): -3.039 0.141 -2.872 -0.266 -0.479 -0.701 RESID 40 (F): 2.133 0.149 1.133 0.950 4.223 0.082 RESID 41 (S): -2.114 -0.166 -0.404 0.467 -2.155 0.431 RESID 42 (A): -0.732 -0.150 0.182 1.069 -1.335 -0.191 RESID 43 (L): -2.163 -0.031 -1.979 0.023 -0.442 -0.204 RESID 44 (S): -4.484 -0.276 1.119 2.043 0.347 -0.642 RESID 45 (E): 2.880 -0.018 0.576 -0.360 -1.241 -0.249 RESID 46 (G): 1.439 ----- -0.017 0.329 ----- 0.565 RESID 47 (A): -4.714 0.486 1.862 0.242 1.188 -0.384 RESID 48 (T): -3.628 0.074 ----- 0.552 -2.707 0.812 RESID 49 (P): ----- ----- -0.224 ----- ----- ----- RESID 50 (Q): 0.696 -0.239 1.245 0.736 -0.781 0.050 RESID 51 (D): -2.815 -0.035 -0.498 0.661 2.575 -0.598 RESID 52 (L): 0.820 0.306 -0.077 -0.690 0.135 0.668 RESID 53 (N): 1.061 0.044 0.565 0.780 -1.783 0.582 RESID 54 (T): 1.614 0.037 1.805 0.122 -0.418 0.339 RESID 55 (M): 1.700 -0.133 ----- 0.669 0.059 0.106 RESID 56 (L): 3.928 0.289 -0.609 1.445 -0.333 1.126 RESID 57 (N): -2.910 0.050 -0.257 -1.160 -0.919 0.456 RESID 58 (T): -3.651 -0.221 0.063 2.071 0.276 -0.421 RESID 59 (V): -0.547 0.328 -1.418 -0.471 -0.691 -0.251 RESID 60 (G): 4.906 ----- ----- -0.441 ----- -0.016 RESID 61 (G): -0.295 ----- 0.547 0.848 ----- 0.783 RESID 62 (H): -3.125 -0.220 -0.452 2.340 -0.098 -0.242 RESID 63 (Q): -4.181 0.245 1.457 0.216 0.088 0.131 RESID 64 (A): -1.015 0.020 1.184 0.272 0.003 0.383 RESID 65 (A): 0.156 -0.082 -0.398 -0.445 -0.144 0.246 RESID 66 (M): -1.117 0.149 -0.650 -2.139 -1.137 -0.113 RESID 67 (Q): 1.125 0.005 0.713 -0.388 -1.178 0.102 RESID 68 (M): 1.124 0.050 ----- -0.918 -1.384 -0.290 RESID 69 (L): 1.422 -0.238 0.671 0.264 -0.245 -0.013 RESID 70 (K): -0.346 0.124 -0.279 -0.633 -0.038 0.308 RESID 71 (E): -0.620 -0.000 0.493 -0.326 -1.222 0.010 RESID 72 (T): 1.150 -0.192 -0.147 -0.118 0.478 -0.188 RESID 73 (I): 0.354 -0.129 -0.745 -2.803 0.335 -0.019 RESID 74 (N): -3.311 -0.357 1.027 0.086 -0.773 0.237 RESID 75 (E): 2.585 0.096 0.055 -0.381 -0.619 -0.394 RESID 76 (E): 1.049 0.474 -0.105 -0.953 1.814 0.578 RESID 77 (A): 1.240 -0.280 -0.544 -1.294 -1.577 0.362 RESID 78 (A): -2.996 0.341 1.045 -1.494 0.091 -0.456 RESID 79 (E): 4.303 0.122 -2.295 -0.218 -0.464 -0.164 RESID 80 (W): -0.462 -0.150 1.618 0.916 ----- 0.184 RESID 81 (D): 0.320 0.282 1.272 0.106 -0.408 -0.169 RESID 82 (R): 0.204 -0.024 0.161 0.657 0.484 0.599 RESID 83 (L): 0.154 -0.223 -2.186 -1.260 -0.107 -0.286 RESID 84 (H): -0.217 0.106 ----- -0.450 -2.666 0.227 RESID 85 (P): ----- 0.321 1.289 0.250 0.147 ----- RESID 86 (V): -3.866 0.291 1.801 -0.605 -0.398 0.518 RESID 87 (H): -2.474 -0.272 0.684 -0.548 -4.338 0.257 RESID 88 (A): 1.252 -0.345 1.259 -0.464 -2.990 0.163 RESID 89 (G): 2.446 ----- ----- -0.270 ----- 0.092 RESID 90 (P): ----- -0.071 0.524 0.050 -0.360 ----- RESID 91 (I): 0.365 -0.214 1.257 -1.005 -2.126 0.102 RESID 92 (A): -0.026 -0.462 ----- 1.708 -2.677 -0.114 RESID 93 (P): ----- -0.091 0.759 -0.116 -0.533 ----- RESID 94 (G): -1.806 ----- 0.072 0.299 ----- 0.009 RESID 95 (Q): -0.258 0.100 -0.216 -0.262 -2.605 0.016 RESID 96 (M): 0.266 0.283 -0.111 -0.385 1.815 0.084 RESID 97 (R): -1.647 -0.323 -0.363 0.312 -3.107 -0.264 RESID 98 (E): 1.732 -0.494 ----- 0.110 -0.488 -0.007 RESID 99 (P): ----- -0.233 1.299 -0.390 1.339 ----- RESID 100 (R): 0.254 -0.270 ----- -1.304 -2.246 1.668 RESID 101 (G): 8.892 ----- -0.220 1.073 ----- -2.241 RESID 102 (S): 0.749 -0.130 1.980 0.546 -0.480 0.672 RESID 103 (D): 1.102 -0.249 0.829 0.456 -5.724 -0.849 RESID 104 (I): 2.932 -0.595 -5.322 0.391 2.941 -0.899 RESID 105 (A): -7.096 -1.927 -1.165 -3.550 -2.001 -0.735 RESID 106 (G): -5.307 ----- -1.376 ----- ----- -1.095 RESID 107 (T): -1.556 0.493 1.234 -1.498 0.342 -0.146 RESID 108 (T): -5.890 0.099 -0.633 -0.826 -0.591 -0.986 RESID 109 (S): -6.616 0.232 -0.705 -4.978 1.877 -1.074 RESID 110 (T): -4.962 -0.042 0.651 -1.041 -0.385 0.349 RESID 111 (L): -2.015 0.098 -0.968 -0.600 -0.987 0.210 RESID 112 (Q): -3.613 -0.022 1.417 0.791 0.228 -0.826 RESID 113 (E): -0.310 -0.633 -1.891 ----- ----- -0.694 RESID 114 (Q): -2.650 0.124 0.195 -0.253 1.153 -0.504 RESID 115 (I): -1.843 0.094 1.180 -2.161 0.347 0.201 RESID 116 (G): 12.071 ----- 0.524 1.487 ----- -0.018 RESID 117 (W): -0.364 -0.063 -0.118 4.223 -2.981 0.357 RESID 118 (M): -2.120 -0.177 -0.201 0.762 -2.977 0.310 RESID 119 (T): -7.792 0.265 -1.057 -2.075 0.576 -0.153 RESID 120 (H): 4.070 -0.494 -1.535 1.805 ----- -0.781 RESID 121 (N): 2.003 -0.025 ----- -1.870 0.381 -0.236 RESID 122 (P): ----- ----- ----- ----- 1.861 ----- RESID 123 (P): ----- 0.095 0.414 0.297 0.464 ----- RESID 124 (I): -2.209 -0.114 ----- 1.188 1.333 0.689 RESID 125 (P): ----- -0.089 -0.844 -0.314 2.349 ----- RESID 126 (V): -5.064 -0.384 -0.310 0.704 -1.405 0.682 RESID 127 (G): -2.056 ----- ----- 0.553 ----- -0.487 RESID 128 (E): 0.095 0.108 0.661 -0.500 -0.070 -1.004 RESID 129 (I): 5.679 0.054 -0.644 1.808 2.334 1.029 RESID 130 (Y): -5.665 -0.306 1.151 ----- ----- 0.318 RESID 131 (K): -1.574 -0.221 -1.233 1.089 0.424 -0.765 RESID 132 (R): -3.057 0.156 ----- -0.811 -1.042 -0.100 RESID 133 (W): 2.673 0.105 -0.786 0.688 -0.612 0.221 RESID 134 (I): -0.763 0.032 -0.083 -0.379 0.187 -0.132 RESID 135 (I): 1.467 -0.352 0.396 1.624 1.581 0.299 RESID 136 (L): 0.324 0.282 1.487 -0.266 -0.513 -0.054 RESID 137 (G): 1.392 ----- -0.511 -2.264 ----- -0.242 RESID 138 (L): -2.040 -0.111 0.292 1.267 -0.441 1.318 RESID 139 (N): -1.764 -0.087 -0.405 1.369 0.061 0.092 RESID 140 (K): -0.463 0.039 -1.322 0.595 0.237 -0.052 RESID 141 (I): -0.811 0.130 0.064 0.028 -0.369 -0.730 RESID 142 (V): 0.181 0.916 0.871 -0.650 -0.383 0.595 RESID 143 (R): -0.818 -0.052 1.456 0.542 ----- -0.116 RESID 144 (M): 0.429 0.014 -0.981 -0.603 -0.456 0.220 RESID 145 (Y): 5.894 -0.314 0.182 1.867 -0.287 1.017 RESID 146 (S): 1.865 -0.164 ----- 0.319 -1.156 0.364 RESID 147 (P): ----- -0.351 0.136 -2.920 -1.037 ----- RESID 148 (T): 5.413 -0.217 -1.566 -1.295 -0.122 -0.161 RESID 149 (S): -1.514 0.181 2.313 -3.066 1.309 -0.134 RESID 150 (I): -0.345 0.313 0.290 -2.588 3.709 -0.483 RESID 151 (L): 1.274 -0.434 0.208 -0.279 -0.538 -0.376 RESID 152 (D): -3.215 -0.011 -0.562 -2.584 -1.374 -0.503 RESID 153 (I): 0.149 -0.147 -0.957 -1.345 -2.924 -0.028 RESID 154 (R): -0.755 -0.127 0.414 -0.305 -2.195 0.042 RESID 155 (Q): 3.926 -0.151 1.517 0.608 -2.390 -0.418 RESID 156 (G): 1.580 ----- ----- 1.163 ----- 1.324 RESID 157 (P): ----- 0.050 1.224 0.174 -1.162 ----- RESID 158 (K): -1.349 -0.074 -0.408 -1.087 -0.743 0.324 RESID 159 (E): 3.383 -0.044 ----- 1.101 1.039 -0.871 RESID 160 (P): ----- 0.017 0.652 ----- ----- ----- RESID 161 (F): 0.303 0.101 -0.448 1.479 -1.008 0.414 RESID 162 (R): -5.608 -0.243 -1.045 -0.011 0.530 0.369 RESID 163 (D): 1.177 -0.063 -0.312 -1.161 -0.827 -1.658 RESID 164 (Y): 2.642 0.354 0.188 -4.327 -0.662 -0.366 RESID 165 (V): 1.486 -0.202 0.339 -0.567 -0.204 -0.082 RESID 166 (D): -2.302 0.507 -1.937 -0.162 -0.548 -0.186 RESID 167 (R): 1.428 0.166 -2.098 2.164 0.622 0.339 RESID 168 (F): 1.196 -0.077 0.368 -0.576 -1.878 1.272 RESID 169 (Y): 0.891 -0.243 -1.864 2.998 -0.285 0.853 RESID 170 (K): 0.807 -0.088 -2.538 0.023 -0.130 1.242 RESID 171 (T): 1.222 -0.103 2.718 0.515 -0.722 -0.153 RESID 172 (L): 0.907 -0.334 -1.450 -0.369 -0.439 0.458 RESID 173 (R): -1.738 -0.069 0.173 0.043 -1.214 -0.233 RESID 174 (A): 0.692 0.112 -1.919 -0.880 -1.137 -0.058 RESID 175 (E): -0.650 -0.087 0.637 0.417 -0.892 0.208 RESID 176 (Q): -1.536 -0.159 4.043 0.005 -0.259 -0.436 RESID 177 (A): -5.911 -0.347 1.017 1.198 -2.629 -0.028 RESID 178 (S): -2.046 -0.344 1.124 -0.947 0.355 -0.165 RESID 179 (Q): -2.467 -0.312 2.052 0.195 -1.269 0.491 RESID 180 (E): -0.430 -0.376 1.559 0.801 -1.638 0.026 RESID 181 (V): 0.911 -0.492 3.302 2.432 1.449 -0.093 RESID 182 (K): -5.671 -0.250 0.963 -0.650 -1.406 0.356 RESID 183 (N): 1.919 -0.141 2.636 -0.448 -1.652 0.529 RESID 184 (A): -0.816 -0.207 -2.683 -1.829 -1.116 -0.196 RESID 185 (A): 4.310 0.146 -3.153 -1.337 -1.206 0.045 RESID 186 (T): -0.665 -0.306 3.875 -2.012 -0.434 0.647 RESID 187 (E): -2.644 0.085 -0.634 -1.799 -1.331 -0.114 RESID 188 (T): -1.273 -0.191 -0.146 -0.743 -0.331 0.185 RESID 189 (L): -0.657 -0.117 -1.968 -1.041 0.693 0.427 RESID 190 (L): -0.924 0.249 -1.240 -0.105 -0.197 -0.851 RESID 191 (V): -1.355 -0.116 -0.496 0.231 0.083 -0.129 RESID 192 (Q): -0.645 -0.414 -0.403 0.686 1.564 -0.314 RESID 193 (N): -2.118 0.181 6.349 -3.102 -1.832 -0.455 RESID 194 (A): 2.689 0.011 -0.585 -0.081 -1.196 -0.390 RESID 195 (N): 1.873 0.092 ----- -1.360 -2.262 0.846 RESID 196 (P): ----- -0.032 0.631 0.309 -0.283 ----- RESID 197 (D): -4.303 -0.010 1.172 -1.764 0.911 -1.077 RESID 198 (C): -1.986 0.212 0.241 1.411 -0.166 0.377 RESID 199 (K): 0.420 0.379 -1.901 -0.614 -0.527 1.530 RESID 200 (T): -3.103 -0.282 -0.482 -0.534 -0.554 -0.290 RESID 201 (I): 0.522 -0.222 -0.123 0.045 -0.491 -0.469 RESID 202 (L): -3.058 -0.302 -0.609 -1.749 0.461 0.100 RESID 203 (K): 0.588 -0.175 -0.165 -0.463 -0.848 0.171 RESID 204 (A): -2.232 -0.141 0.034 -0.500 -1.431 -0.371 RESID 205 (L): -1.979 -0.123 1.150 0.578 -1.479 -0.281 RESID 206 (G): -2.908 ----- ----- -0.190 ----- -0.180 RESID 207 (P): ----- 0.075 0.017 0.221 -1.625 ----- RESID 208 (G): 1.873 ----- ----- -0.717 ----- 0.005 RESID 209 (A): 1.249 0.148 0.151 -0.023 -1.724 -0.554 RESID 210 (T): -5.228 -0.128 -1.101 -1.855 0.752 0.075 RESID 211 (L): -4.398 0.334 0.115 -1.758 -1.439 0.013 RESID 212 (E): -0.783 -0.018 2.151 -0.103 -0.725 -0.262 RESID 213 (E): -0.244 -0.264 1.041 -0.670 0.027 0.164 RESID 214 (M): 0.024 0.010 -1.204 -0.255 -0.480 -0.198 RESID 215 (M): -3.041 -0.140 -3.743 -0.108 -0.080 0.325 RESID 216 (T): -0.240 -0.230 -0.027 -1.547 -0.793 0.440 RESID 217 (A): -1.402 0.075 0.839 -0.766 -0.068 -0.200 RESID 218 (C): -7.347 0.328 -1.566 -2.599 -0.015 -0.727 RESID 219 (Q): 3.289 -0.066 -0.925 -0.197 -1.184 -0.592 RESID 220 (G): 2.136 ----- 3.101 -0.405 ----- 0.741 RESID 221 (V): -2.286 0.035 0.237 -1.367 -2.002 -0.120 RESID 222 (G): 1.034 ----- -0.298 -1.082 ----- -0.039 RESID 223 (G): 0.073 ----- ----- -1.412 ----- 0.259 RESID 224 (P): ----- 0.106 0.167 -1.052 -1.397 ----- RESID 225 (G): 1.367 ----- 0.102 -0.427 ----- -0.076 RESID 226 (H): -2.593 -0.251 -1.106 0.052 -1.563 0.148 RESID 227 (K): -1.946 -0.035 -0.123 -0.180 -2.358 -0.205 RESID 228 (A): 1.325 0.042 -0.655 -1.205 -0.917 0.049 RESID 229 (R): -3.940 0.182 0.261 -0.800 -2.766 -0.007 RESID 230 (V): -1.339 -0.208 -1.756 -0.158 -0.308 -0.354 DATA CS_STAT_INFO N RMS: 2.827 ppm Count: 212 Average Difference: 0.579 +/- 2.774 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 246 Average Difference: 0.028 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.430 ppm Count: 206 Average Difference: 0.005 +/- 1.434 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 224 Average Difference: 0.260 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.506 ppm Count: 205 Average Difference: 0.478 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 212 Average Difference: 0.019 +/- 0.547 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.557 -0.056 RESID 1 (P): C 171.754 171.754 177.083 -5.329 RESID 1 (P): CA 62.489 62.489 62.440 0.049 RESID 1 (P): CB 32.607 32.607 32.295 0.312 RESID 2 (I): N 121.989 121.989 124.115 -2.126 RESID 2 (I): HA 4.387 4.387 4.444 -0.057 RESID 2 (I): C 174.929 174.929 176.119 -1.190 RESID 2 (I): CA 59.560 59.560 62.384 -2.824 RESID 2 (I): CB 38.315 38.315 37.142 1.173 RESID 2 (I): H 8.832 8.832 8.434 0.398 RESID 3 (V): N 123.864 123.864 124.756 -0.892 RESID 3 (V): HA 4.064 4.064 4.454 -0.390 RESID 3 (V): C 173.385 173.385 174.598 -1.213 RESID 3 (V): CA 61.317 61.317 59.394 1.923 RESID 3 (V): CB 32.457 32.457 34.657 -2.200 RESID 3 (V): H 8.918 8.918 8.198 0.720 RESID 4 (Q): N 121.989 121.989 121.714 0.275 RESID 4 (Q): HA 4.505 4.505 4.354 0.151 RESID 4 (Q): C 176.740 176.740 175.376 1.364 RESID 4 (Q): CA 55.302 55.302 54.745 0.556 RESID 4 (Q): CB 30.993 30.993 28.763 2.230 RESID 4 (Q): H 8.308 8.308 8.647 -0.339 RESID 5 (N): N 124.877 124.877 124.404 0.473 RESID 5 (N): HA 4.695 4.695 4.461 0.234 RESID 5 (N): C 174.036 174.036 177.548 -3.512 RESID 5 (N): CA 54.288 54.288 53.795 0.493 RESID 5 (N): CB 38.901 38.901 39.040 -0.139 RESID 5 (N): H 8.909 8.909 8.075 0.834 RESID 6 (L): N 119.252 119.252 119.286 -0.034 RESID 6 (L): HA 4.089 4.089 4.080 0.009 RESID 6 (L): C 178.005 178.005 177.409 0.596 RESID 6 (L): CA 56.045 56.045 57.502 -1.457 RESID 6 (L): CB 42.122 42.122 41.702 0.420 RESID 6 (L): H 8.160 8.160 8.480 -0.320 RESID 7 (Q): N 115.736 115.736 117.986 -2.250 RESID 7 (Q): HA 4.318 4.318 4.219 0.099 RESID 7 (Q): C 176.045 176.045 176.626 -0.581 RESID 7 (Q): CA 54.874 54.874 55.782 -0.908 RESID 7 (Q): CB 29.659 29.659 28.698 0.961 RESID 7 (Q): H 7.486 7.486 7.862 -0.376 RESID 8 (G): N 108.002 108.002 107.006 0.996 RESID 8 (G): C 174.160 174.160 173.318 0.842 RESID 8 (G): CA 44.916 44.916 44.875 0.041 RESID 8 (G): H 8.025 8.025 7.791 0.234 RESID 9 (Q): N 119.955 119.955 119.492 0.463 RESID 9 (Q): HA 4.218 4.218 4.478 -0.260 RESID 9 (Q): C 175.847 175.847 174.895 0.952 RESID 9 (Q): CA 55.269 55.269 54.318 0.951 RESID 9 (Q): CB 28.514 28.514 29.032 -0.518 RESID 9 (Q): H 8.130 8.130 8.201 -0.071 RESID 10 (M): N 121.713 121.713 126.227 -4.514 RESID 10 (M): HA 4.586 4.586 4.829 -0.243 RESID 10 (M): C 174.086 174.086 175.790 -1.704 RESID 10 (M): CA 54.957 54.957 56.474 -1.517 RESID 10 (M): CB 31.443 31.443 32.639 -1.196 RESID 10 (M): H 8.321 8.321 8.833 -0.512 RESID 11 (V): N 120.225 120.225 118.617 1.608 RESID 11 (V): HA 3.999 3.999 4.707 -0.708 RESID 11 (V): C 174.259 174.259 173.605 0.654 RESID 11 (V): CA 62.489 62.489 59.392 3.097 RESID 11 (V): CB 32.158 32.158 35.063 -2.905 RESID 11 (V): H 8.824 8.824 8.688 0.136 RESID 12 (H): N 121.364 121.364 116.981 4.383 RESID 12 (H): HA 4.584 4.584 4.623 -0.039 RESID 12 (H): C 174.259 174.259 173.926 0.333 RESID 12 (H): CA 54.716 54.716 55.179 -0.463 RESID 12 (H): CB 29.235 29.235 28.817 0.418 RESID 12 (H): H 8.695 8.695 8.173 0.522 RESID 13 (Q): N 125.114 125.114 125.250 -0.136 RESID 13 (Q): HA 4.252 4.252 4.407 -0.155 RESID 13 (Q): C 173.589 173.589 174.876 -1.287 RESID 13 (Q): CA 54.288 54.288 54.155 0.133 RESID 13 (Q): CB 31.221 31.221 30.520 0.701 RESID 13 (Q): H 7.904 7.904 8.008 -0.104 RESID 14 (A): N 126.283 126.283 127.956 -1.673 RESID 14 (A): HA 4.368 4.368 4.200 0.168 RESID 14 (A): C 177.484 177.484 176.734 0.750 RESID 14 (A): CA 53.116 53.116 52.829 0.287 RESID 14 (A): CB 17.813 17.813 19.384 -1.571 RESID 14 (A): H 8.227 8.227 8.560 -0.333 RESID 15 (I): N 122.416 122.416 123.548 -1.132 RESID 15 (I): HA 4.136 4.136 4.024 0.112 RESID 15 (I): C 174.433 174.433 176.304 -1.871 RESID 15 (I): CA 60.146 60.146 61.803 -1.657 RESID 15 (I): CB 38.461 38.461 38.904 -0.443 RESID 15 (I): H 7.957 7.957 8.041 -0.084 RESID 16 (S): N 124.174 124.174 122.392 1.782 RESID 16 (S): HA 4.700 4.700 4.937 -0.237 RESID 16 (S): CA 55.888 55.888 55.654 0.234 RESID 16 (S): CB 63.732 63.732 64.588 -0.856 RESID 16 (S): H 8.279 8.279 8.260 0.019 RESID 17 (P): HA 4.195 4.195 4.497 -0.302 RESID 17 (P): C 178.303 178.303 178.079 0.224 RESID 17 (P): CA 64.841 64.841 64.789 0.052 RESID 17 (P): CB 31.427 31.427 31.912 -0.485 RESID 18 (R): N 116.439 116.439 118.006 -1.567 RESID 18 (R): HA 4.060 4.060 4.100 -0.040 RESID 18 (R): C 179.369 179.369 178.537 0.832 RESID 18 (R): CA 58.393 58.393 59.685 -1.292 RESID 18 (R): CB 28.357 28.357 28.934 -0.577 RESID 18 (R): H 7.790 7.790 8.720 -0.930 RESID 19 (T): N 120.307 120.307 116.949 3.358 RESID 19 (T): HA 3.903 3.903 4.148 -0.245 RESID 19 (T): C 176.715 176.715 176.768 -0.053 RESID 19 (T): CA 64.246 64.246 66.106 -1.860 RESID 19 (T): CB 68.944 68.944 68.736 0.208 RESID 19 (T): H 7.685 7.685 7.575 0.110 RESID 20 (L): N 120.658 120.658 121.297 -0.639 RESID 20 (L): HA 3.986 3.986 3.949 0.037 RESID 20 (L): C 178.476 178.476 179.037 -0.561 RESID 20 (L): CA 58.388 58.388 58.409 -0.021 RESID 20 (L): CB 40.658 40.658 41.333 -0.675 RESID 20 (L): H 8.049 8.049 7.518 0.531 RESID 21 (N): N 116.088 116.088 117.242 -1.154 RESID 21 (N): HA 4.221 4.221 4.387 -0.166 RESID 21 (N): C 175.673 175.673 177.273 -1.600 RESID 21 (N): CA 55.595 55.595 56.536 -0.941 RESID 21 (N): CB 40.230 40.230 38.252 1.978 RESID 21 (N): H 8.511 8.511 8.569 -0.058 RESID 22 (A): N 121.676 121.676 122.817 -1.141 RESID 22 (A): HA 4.134 4.134 4.013 0.121 RESID 22 (A): C 179.741 179.741 179.567 0.174 RESID 22 (A): CA 55.459 55.459 55.203 0.256 RESID 22 (A): CB 17.944 17.944 18.246 -0.302 RESID 22 (A): H 7.699 7.699 8.059 -0.360 RESID 23 (W): N 120.427 120.427 120.403 0.024 RESID 23 (W): HA 4.656 4.656 4.270 0.386 RESID 23 (W): C 175.748 175.748 178.027 -2.279 RESID 23 (W): CA 57.803 57.803 61.710 -3.907 RESID 23 (W): CB 29.821 29.821 29.609 0.212 RESID 23 (W): H 8.047 8.047 8.417 -0.370 RESID 24 (V): N 118.864 118.864 121.228 -2.364 RESID 24 (V): HA 3.069 3.069 3.469 -0.400 RESID 24 (V): C 178.055 178.055 178.033 0.022 RESID 24 (V): CA 66.708 66.708 66.860 -0.152 RESID 24 (V): CB 32.615 32.615 32.056 0.559 RESID 24 (V): H 8.458 8.458 8.464 -0.006 RESID 25 (K): N 115.739 115.739 119.230 -3.491 RESID 25 (K): HA 3.967 3.967 3.931 0.036 RESID 25 (K): C 178.575 178.575 178.892 -0.317 RESID 25 (K): CA 59.110 59.110 59.393 -0.283 RESID 25 (K): CB 30.272 30.272 31.709 -1.437 RESID 25 (K): H 7.628 7.628 8.379 -0.751 RESID 26 (V): N 118.900 118.900 120.937 -2.037 RESID 26 (V): HA 3.820 3.820 3.672 0.148 RESID 26 (V): C 177.236 177.236 177.675 -0.439 RESID 26 (V): CA 64.832 64.832 66.105 -1.273 RESID 26 (V): CB 30.841 30.841 31.548 -0.707 RESID 26 (V): H 7.537 7.537 7.696 -0.159 RESID 27 (V): N 119.604 119.604 119.076 0.528 RESID 27 (V): HA 2.972 2.972 3.298 -0.326 RESID 27 (V): C 179.196 179.196 177.718 1.478 RESID 27 (V): CA 65.553 65.553 65.660 -0.107 RESID 27 (V): CB 30.254 30.254 30.661 -0.407 RESID 27 (V): H 7.298 7.298 7.462 -0.164 RESID 28 (E): N 119.829 119.829 116.937 2.892 RESID 28 (E): HA 4.024 4.024 4.140 -0.116 RESID 28 (E): C 178.030 178.030 177.809 0.221 RESID 28 (E): CA 58.974 58.974 57.948 1.026 RESID 28 (E): CB 29.235 29.235 29.702 -0.467 RESID 28 (E): H 8.147 8.147 7.598 0.549 RESID 29 (E): N 116.088 116.088 119.878 -3.790 RESID 29 (E): HA 4.135 4.135 4.112 0.023 RESID 29 (E): C 178.427 178.427 177.716 0.711 RESID 29 (E): CA 57.645 57.645 58.804 -1.159 RESID 29 (E): CB 31.579 31.579 30.112 1.467 RESID 29 (E): H 7.864 7.864 7.790 0.074 RESID 30 (K): N 115.033 115.033 117.059 -2.026 RESID 30 (K): HA 4.168 4.168 4.394 -0.226 RESID 30 (K): C 176.566 176.566 175.769 0.797 RESID 30 (K): CA 56.048 56.048 56.285 -0.237 RESID 30 (K): CB 31.871 31.871 34.791 -2.920 RESID 30 (K): H 8.473 8.473 7.784 0.689 RESID 31 (A): N 122.614 122.614 119.914 2.700 RESID 31 (A): HA 3.836 3.836 4.582 -0.746 RESID 31 (A): C 174.036 174.036 176.060 -2.024 RESID 31 (A): CA 50.773 50.773 51.745 -0.972 RESID 31 (A): CB 17.970 17.970 19.267 -1.298 RESID 31 (A): H 7.738 7.738 7.748 -0.010 RESID 32 (F): N 113.865 113.865 119.706 -5.841 RESID 32 (F): HA 4.503 4.503 4.504 -0.001 RESID 32 (F): C 174.507 174.507 175.554 -1.047 RESID 32 (F): CA 57.352 57.352 56.653 0.699 RESID 32 (F): CB 37.875 37.875 37.502 0.373 RESID 32 (F): H 7.142 7.142 8.781 -1.639 RESID 33 (S): N 114.177 114.177 117.894 -3.717 RESID 33 (S): HA 4.717 4.717 4.362 0.355 RESID 33 (S): CA 56.181 56.181 58.876 -2.695 RESID 33 (S): CB 63.210 63.210 63.790 -0.580 RESID 33 (S): H 7.142 7.142 7.515 -0.373 RESID 34 (P): HA 4.268 4.268 4.428 -0.160 RESID 34 (P): C 176.765 176.765 176.327 0.438 RESID 34 (P): CA 65.427 65.427 64.487 0.940 RESID 34 (P): CB 31.427 31.427 32.028 -0.601 RESID 35 (E): N 116.435 116.435 116.924 -0.489 RESID 35 (E): HA 4.147 4.147 4.339 -0.192 RESID 35 (E): C 179.543 179.543 177.928 1.615 RESID 35 (E): CA 59.110 59.110 57.813 1.296 RESID 35 (E): CB 29.821 29.821 29.393 0.428 RESID 35 (E): H 8.257 8.257 8.355 -0.098 RESID 36 (V): N 117.143 117.143 121.135 -3.992 RESID 36 (V): HA 3.856 3.856 3.955 -0.099 RESID 36 (V): C 178.699 178.699 177.493 1.206 RESID 36 (V): CA 65.846 65.846 65.818 0.028 RESID 36 (V): CB 31.286 31.286 31.516 -0.230 RESID 36 (V): H 8.243 8.243 7.539 0.704 RESID 37 (I): N 118.552 118.552 121.132 -2.580 RESID 37 (I): HA 3.965 3.965 3.957 0.008 RESID 37 (I): CA 66.003 66.003 66.174 -0.171 RESID 37 (I): CB 41.537 41.537 34.793 6.744 RESID 37 (I): H 7.538 7.538 7.790 -0.252 RESID 38 (P): HA 4.446 4.446 4.336 0.110 RESID 38 (P): C 180.064 180.064 179.166 0.898 RESID 38 (P): CA 64.255 64.255 65.785 -1.530 RESID 38 (P): CB 30.254 30.254 31.437 -1.183 RESID 39 (M): N 115.427 115.427 118.210 -2.783 RESID 39 (M): HA 4.286 4.286 4.105 0.181 RESID 39 (M): C 175.624 175.624 178.877 -3.253 RESID 39 (M): CA 58.979 58.979 59.618 -0.639 RESID 39 (M): CB 32.013 32.013 32.722 -0.709 RESID 39 (M): H 7.038 7.038 7.753 -0.715 RESID 40 (F): N 121.364 121.364 119.174 2.190 RESID 40 (F): HA 4.404 4.404 4.102 0.302 RESID 40 (F): C 178.675 178.675 177.924 0.751 RESID 40 (F): CA 61.910 61.910 60.826 1.084 RESID 40 (F): CB 43.151 43.151 38.805 4.346 RESID 40 (F): H 8.832 8.832 8.784 0.048 RESID 41 (S): N 113.865 113.865 114.856 -0.991 RESID 41 (S): HA 3.806 3.806 4.022 -0.216 RESID 41 (S): C 175.748 175.748 176.072 -0.324 RESID 41 (S): CA 62.038 62.038 61.457 0.581 RESID 41 (S): CB 61.317 61.317 63.137 -1.820 RESID 41 (S): H 8.314 8.314 7.796 0.518 RESID 42 (A): N 121.676 121.676 122.827 -1.151 RESID 42 (A): HA 4.036 4.036 4.152 -0.116 RESID 42 (A): C 180.386 180.386 180.059 0.327 RESID 42 (A): CA 55.459 55.459 54.449 1.010 RESID 42 (A): CB 17.520 17.520 18.762 -1.242 RESID 42 (A): H 7.705 7.705 7.812 -0.107 RESID 43 (L): N 116.439 116.439 118.922 -2.483 RESID 43 (L): HA 4.102 4.102 4.105 -0.003 RESID 43 (L): C 176.393 176.393 178.157 -1.764 RESID 43 (L): CA 57.217 57.217 56.748 0.469 RESID 43 (L): CB 41.829 41.829 42.167 -0.338 RESID 43 (L): H 7.791 7.791 7.926 -0.135 RESID 44 (S): N 108.865 108.865 112.693 -3.828 RESID 44 (S): HA 3.986 3.986 4.441 -0.455 RESID 44 (S): C 174.656 174.656 174.585 0.071 RESID 44 (S): CA 58.974 58.974 57.162 1.812 RESID 44 (S): CB 63.082 63.082 63.312 -0.230 RESID 44 (S): H 7.054 7.054 7.718 -0.664 RESID 45 (E): N 124.801 124.801 122.848 1.953 RESID 45 (E): HA 3.977 3.977 4.016 -0.039 RESID 45 (E): C 178.079 178.079 177.341 0.738 RESID 45 (E): CA 57.806 57.806 58.395 -0.589 RESID 45 (E): CB 28.496 28.496 30.008 -1.512 RESID 45 (E): H 7.027 7.027 7.181 -0.154 RESID 46 (G): N 114.559 114.559 111.931 2.628 RESID 46 (G): C 174.011 174.011 174.177 -0.166 RESID 46 (G): CA 45.344 45.344 44.883 0.461 RESID 46 (G): H 9.209 9.209 8.683 0.526 RESID 47 (A): N 119.177 119.177 123.848 -4.671 RESID 47 (A): HA 4.387 4.387 3.942 0.445 RESID 47 (A): C 178.055 178.055 176.237 1.818 RESID 47 (A): CA 52.373 52.373 52.324 0.049 RESID 47 (A): CB 18.556 18.556 17.182 1.374 RESID 47 (A): H 7.377 7.377 7.804 -0.427 RESID 48 (T): N 109.408 109.408 111.717 -2.309 RESID 48 (T): HA 4.336 4.336 4.434 -0.098 RESID 48 (T): CA 59.560 59.560 59.516 0.045 RESID 48 (T): CB 66.221 66.221 69.447 -3.226 RESID 48 (T): H 8.681 8.681 7.888 0.793 RESID 49 (P): C 176.690 176.690 176.439 0.251 RESID 50 (Q): N 117.614 117.614 117.301 0.313 RESID 50 (Q): HA 4.214 4.214 4.294 -0.080 RESID 50 (Q): C 178.749 178.749 177.288 1.461 RESID 50 (Q): CA 58.705 58.705 57.364 1.341 RESID 50 (Q): CB 28.410 28.410 28.824 -0.414 RESID 50 (Q): H 8.129 8.129 7.958 0.171 RESID 51 (D): N 119.604 119.604 121.003 -1.399 RESID 51 (D): HA 4.308 4.308 4.367 -0.059 RESID 51 (D): C 178.203 178.203 178.480 -0.277 RESID 51 (D): CA 57.806 57.806 56.970 0.836 RESID 51 (D): CB 42.573 42.573 40.343 2.230 RESID 51 (D): H 7.833 7.833 8.379 -0.545 RESID 52 (L): N 119.802 119.802 119.644 0.158 RESID 52 (L): HA 4.255 4.255 3.854 0.401 RESID 52 (L): C 178.898 178.898 179.217 -0.319 RESID 52 (L): CA 57.220 57.220 58.060 -0.841 RESID 52 (L): CB 41.987 41.987 41.717 0.270 RESID 52 (L): H 8.414 8.414 7.801 0.613 RESID 53 (N): N 117.846 117.846 115.820 2.026 RESID 53 (N): HA 4.650 4.650 4.578 0.072 RESID 53 (N): C 178.030 178.030 177.461 0.569 RESID 53 (N): CA 57.001 57.001 56.161 0.840 RESID 53 (N): CB 37.143 37.143 38.182 -1.039 RESID 53 (N): H 8.406 8.406 8.567 -0.161 RESID 54 (T): N 119.604 119.604 117.679 1.925 RESID 54 (T): HA 4.123 4.123 4.078 0.045 RESID 54 (T): C 178.055 178.055 176.713 1.342 RESID 54 (T): CA 66.825 66.825 66.711 0.114 RESID 54 (T): CB 68.387 68.387 68.580 -0.193 RESID 54 (T): H 8.397 8.397 8.130 0.267 RESID 55 (M): N 121.361 121.361 118.856 2.505 RESID 55 (M): HA 4.042 4.042 4.016 0.026 RESID 55 (M): CA 60.146 60.146 58.735 1.411 RESID 55 (M): CB 32.599 32.599 32.093 0.506 RESID 55 (M): H 8.320 8.320 8.003 0.317 RESID 56 (L): N 120.658 120.658 115.659 4.999 RESID 56 (L): HA 4.403 4.403 4.269 0.134 RESID 56 (L): C 178.948 178.948 179.793 -0.845 RESID 56 (L): CA 58.231 58.231 56.662 1.569 RESID 56 (L): CB 41.244 41.244 41.755 -0.511 RESID 56 (L): H 8.422 8.422 7.342 1.080 RESID 57 (N): N 115.427 115.427 117.505 -2.078 RESID 57 (N): HA 4.567 4.567 4.550 0.017 RESID 57 (N): C 176.814 176.814 177.175 -0.361 RESID 57 (N): CA 55.009 55.009 55.947 -0.938 RESID 57 (N): CB 38.022 38.022 38.808 -0.786 RESID 57 (N): H 8.496 8.496 8.231 0.265 RESID 58 (T): N 111.517 111.517 114.625 -3.108 RESID 58 (T): HA 4.149 4.149 4.434 -0.285 RESID 58 (T): C 174.358 174.358 174.747 -0.389 RESID 58 (T): CA 64.381 64.381 61.882 2.499 RESID 58 (T): CB 68.775 68.775 68.840 -0.065 RESID 58 (T): H 7.516 7.516 7.978 -0.462 RESID 59 (V): N 119.955 119.955 120.222 -0.267 RESID 59 (V): HA 3.893 3.893 3.755 0.138 RESID 59 (V): C 175.822 175.822 176.680 -0.858 RESID 59 (V): CA 62.624 62.624 62.749 -0.125 RESID 59 (V): CB 30.993 30.993 31.781 -0.788 RESID 59 (V): H 7.291 7.291 7.374 -0.083 RESID 60 (G): N 114.330 114.330 108.978 5.352 RESID 60 (G): CA 44.910 44.910 45.190 -0.280 RESID 60 (G): H 8.318 8.318 7.493 0.825 RESID 61 (G): N 108.705 108.705 110.536 -1.831 RESID 61 (G): C 174.706 174.706 173.980 0.726 RESID 61 (G): CA 45.496 45.496 44.807 0.688 RESID 61 (G): H 8.290 8.290 8.053 0.237 RESID 62 (H): N 118.549 118.549 118.627 -0.078 RESID 62 (H): HA 4.636 4.636 4.845 -0.209 RESID 62 (H): C 175.078 175.078 175.644 -0.566 RESID 62 (H): CA 55.302 55.302 51.807 3.495 RESID 62 (H): CB 28.064 28.064 27.041 1.023 RESID 62 (H): H 8.147 8.147 7.897 0.250 RESID 63 (Q): N 119.604 119.604 123.990 -4.386 RESID 63 (Q): HA 4.184 4.184 3.921 0.263 RESID 63 (Q): C 178.352 178.352 176.974 1.378 RESID 63 (Q): CA 59.642 59.642 59.288 0.354 RESID 63 (Q): CB 28.098 28.098 27.709 0.389 RESID 63 (Q): H 8.405 8.405 8.070 0.335 RESID 64 (A): N 121.364 121.364 122.425 -1.061 RESID 64 (A): HA 4.097 4.097 4.061 0.036 RESID 64 (A): C 180.486 180.486 179.283 1.203 RESID 64 (A): CA 54.716 54.716 54.458 0.258 RESID 64 (A): CB 17.813 17.813 17.766 0.047 RESID 64 (A): H 8.690 8.690 8.374 0.316 RESID 65 (A): N 121.676 121.676 120.621 1.055 RESID 65 (A): HA 3.938 3.938 3.885 0.053 RESID 65 (A): C 179.196 179.196 179.467 -0.271 RESID 65 (A): CA 54.288 54.288 54.259 0.029 RESID 65 (A): CB 18.399 18.399 17.823 0.576 RESID 65 (A): H 7.954 7.954 7.663 0.291 RESID 66 (M): N 116.791 116.791 118.322 -1.531 RESID 66 (M): HA 4.277 4.277 4.057 0.220 RESID 66 (M): C 178.278 178.278 178.650 -0.372 RESID 66 (M): CA 55.894 55.894 59.178 -3.284 RESID 66 (M): CB 30.284 30.284 32.459 -2.175 RESID 66 (M): H 8.238 8.238 8.455 -0.217 RESID 67 (Q): N 119.955 119.955 118.886 1.069 RESID 67 (Q): HA 4.053 4.053 4.054 -0.001 RESID 67 (Q): C 179.369 179.369 178.646 0.723 RESID 67 (Q): CA 58.705 58.705 58.526 0.179 RESID 67 (Q): CB 27.473 27.473 28.272 -0.799 RESID 67 (Q): H 8.395 8.395 8.388 0.007 RESID 68 (M): N 119.955 119.955 119.444 0.511 RESID 68 (M): HA 4.198 4.198 4.175 0.023 RESID 68 (M): CA 58.393 58.393 58.929 -0.536 RESID 68 (M): CB 31.443 31.443 32.903 -1.460 RESID 68 (M): H 7.684 7.684 7.883 -0.199 RESID 69 (L): N 122.926 122.926 121.647 1.279 RESID 69 (L): HA 3.820 3.820 4.006 -0.186 RESID 69 (L): C 178.303 178.303 177.898 0.405 RESID 69 (L): CA 58.817 58.817 58.442 0.375 RESID 69 (L): CB 41.244 41.244 41.268 -0.024 RESID 69 (L): H 8.385 8.385 8.209 0.176 RESID 70 (K): N 118.900 118.900 119.127 -0.227 RESID 70 (K): HA 3.968 3.968 3.851 0.117 RESID 70 (K): C 178.303 178.303 178.637 -0.334 RESID 70 (K): CA 59.402 59.402 59.712 -0.310 RESID 70 (K): CB 31.871 31.871 31.953 -0.082 RESID 70 (K): H 8.408 8.408 8.020 0.388 RESID 71 (E): N 118.549 118.549 118.870 -0.321 RESID 71 (E): HA 4.075 4.075 4.069 0.006 RESID 71 (E): C 179.344 179.344 178.709 0.635 RESID 71 (E): CA 59.110 59.110 59.564 -0.454 RESID 71 (E): CB 28.357 28.357 29.502 -1.145 RESID 71 (E): H 8.146 8.146 7.963 0.183 RESID 72 (T): N 117.494 117.494 116.566 0.928 RESID 72 (T): HA 4.019 4.019 4.145 -0.126 RESID 72 (T): C 176.789 176.789 176.538 0.251 RESID 72 (T): CA 66.589 66.589 66.908 -0.319 RESID 72 (T): CB 69.068 69.068 68.737 0.331 RESID 72 (T): H 7.792 7.792 7.933 -0.141 RESID 73 (I): N 121.364 121.364 120.794 0.570 RESID 73 (I): HA 3.542 3.542 3.375 0.167 RESID 73 (I): C 176.938 176.938 177.396 -0.458 RESID 73 (I): CA 61.390 61.390 64.917 -3.527 RESID 73 (I): CB 37.143 37.143 37.260 -0.117 RESID 73 (I): H 8.314 8.314 8.242 0.072 RESID 74 (N): N 115.739 115.739 118.547 -2.808 RESID 74 (N): HA 4.052 4.052 4.367 -0.315 RESID 74 (N): C 178.253 178.253 177.361 0.892 RESID 74 (N): CA 56.631 56.631 56.665 -0.034 RESID 74 (N): CB 37.802 37.802 38.550 -0.748 RESID 74 (N): H 8.521 8.521 8.257 0.264 RESID 75 (E): N 121.972 121.972 119.241 2.731 RESID 75 (E): HA 4.088 4.088 3.983 0.105 RESID 75 (E): C 178.724 178.724 178.817 -0.093 RESID 75 (E): CA 59.110 59.110 59.447 -0.337 RESID 75 (E): CB 28.586 28.586 29.233 -0.647 RESID 75 (E): H 7.860 7.860 8.234 -0.374 RESID 76 (E): N 121.051 121.051 120.403 0.648 RESID 76 (E): HA 4.504 4.504 3.924 0.580 RESID 76 (E): C 178.600 178.600 178.712 -0.112 RESID 76 (E): CA 57.806 57.806 58.661 -0.855 RESID 76 (E): CB 30.272 30.272 28.259 2.013 RESID 76 (E): H 8.291 8.291 7.698 0.593 RESID 77 (A): N 122.614 122.614 121.398 1.216 RESID 77 (A): HA 3.822 3.822 4.240 -0.418 RESID 77 (A): C 178.724 178.724 179.313 -0.589 RESID 77 (A): CA 53.702 53.702 55.013 -1.311 RESID 77 (A): CB 16.799 16.799 18.401 -1.602 RESID 77 (A): H 8.253 8.253 7.784 0.469 RESID 78 (A): N 118.900 118.900 121.515 -2.615 RESID 78 (A): HA 4.275 4.275 4.027 0.248 RESID 78 (A): C 180.585 180.585 179.733 0.852 RESID 78 (A): CA 53.838 53.838 55.201 -1.363 RESID 78 (A): CB 18.556 18.556 18.497 0.059 RESID 78 (A): H 7.579 7.579 8.181 -0.602 RESID 79 (E): N 122.416 122.416 118.738 3.678 RESID 79 (E): HA 4.119 4.119 4.058 0.061 RESID 79 (E): C 176.268 176.268 178.616 -2.348 RESID 79 (E): CA 58.524 58.524 58.939 -0.415 RESID 79 (E): CB 28.650 28.650 28.956 -0.306 RESID 79 (E): H 7.879 7.879 8.246 -0.367 RESID 80 (W): N 122.416 122.416 122.011 0.405 RESID 80 (W): HA 4.184 4.184 4.331 -0.147 RESID 80 (W): C 179.517 179.517 177.902 1.615 RESID 80 (W): CA 61.160 61.160 59.524 1.636 RESID 80 (W): H 8.279 8.279 8.065 0.214 RESID 81 (D): N 119.489 119.489 119.604 -0.115 RESID 81 (D): HA 4.385 4.385 4.088 0.297 RESID 81 (D): C 178.774 178.774 177.127 1.647 RESID 81 (D): CA 57.059 57.059 56.648 0.411 RESID 81 (D): CB 40.230 40.230 41.076 -0.846 RESID 81 (D): H 8.140 8.140 8.113 0.027 RESID 82 (R): N 119.252 119.252 118.105 1.147 RESID 82 (R): HA 3.986 3.986 4.047 -0.061 RESID 82 (R): C 178.005 178.005 177.497 0.508 RESID 82 (R): CA 58.817 58.817 57.790 1.027 RESID 82 (R): CB 30.407 30.407 30.489 -0.082 RESID 82 (R): H 7.836 7.836 7.730 0.106 RESID 83 (L): N 118.239 118.239 119.792 -1.553 RESID 83 (L): HA 3.903 3.903 4.309 -0.406 RESID 83 (L): C 175.723 175.723 176.687 -0.964 RESID 83 (L): CA 55.461 55.461 56.453 -0.992 RESID 83 (L): CB 42.122 42.122 42.928 -0.806 RESID 83 (L): H 7.548 7.548 7.727 -0.179 RESID 84 (H): N 117.143 117.143 116.780 0.363 RESID 84 (H): HA 4.717 4.717 4.743 -0.026 RESID 84 (H): CA 52.666 52.666 53.304 -0.638 RESID 84 (H): CB 26.737 26.737 29.590 -2.853 RESID 84 (H): H 7.790 7.790 7.568 0.222 RESID 85 (P): HA 4.484 4.484 4.234 0.250 RESID 85 (P): C 177.385 177.385 176.317 1.068 RESID 85 (P): CA 63.082 63.082 63.691 -0.609 RESID 85 (P): CB 31.427 31.427 32.517 -1.090 RESID 86 (V): N 120.114 120.114 112.945 7.169 RESID 86 (V): HA 3.979 3.979 4.544 -0.565 RESID 86 (V): C 176.194 176.194 174.911 1.283 RESID 86 (V): CA 61.745 61.745 60.280 1.465 RESID 86 (V): CB 32.164 32.164 34.011 -1.847 RESID 86 (V): H 8.153 8.153 7.618 0.535 RESID 87 (H): N 124.489 124.489 122.085 2.404 RESID 87 (H): HA 4.584 4.584 4.702 -0.118 RESID 87 (H): C 174.110 174.110 175.103 -0.993 RESID 87 (H): CA 55.009 55.009 55.471 -0.462 RESID 87 (H): CB 28.357 28.357 30.098 -1.741 RESID 87 (H): H 8.904 8.904 8.720 0.184 RESID 88 (A): N 126.988 126.988 129.417 -2.429 RESID 88 (A): HA 4.302 4.302 4.251 0.051 RESID 88 (A): C 177.360 177.360 176.726 0.634 RESID 88 (A): CA 51.202 51.202 52.416 -1.214 RESID 88 (A): CB 18.399 18.399 17.898 0.501 RESID 88 (A): H 8.474 8.474 8.516 -0.042 RESID 89 (G): N 108.584 108.584 111.773 -3.189 RESID 89 (G): CA 44.323 44.323 44.921 -0.598 RESID 89 (G): H 8.023 8.023 7.876 0.147 RESID 90 (P): HA 4.491 4.491 4.799 -0.308 RESID 90 (P): C 176.616 176.616 176.313 0.303 RESID 90 (P): CA 62.917 62.917 62.832 0.085 RESID 90 (P): CB 32.164 32.164 32.566 -0.402 RESID 91 (I): N 121.361 121.361 117.111 4.250 RESID 91 (I): HA 4.163 4.163 4.518 -0.355 RESID 91 (I): C 175.624 175.624 175.548 0.076 RESID 91 (I): CA 59.402 59.402 59.347 0.055 RESID 91 (I): CB 38.608 38.608 39.730 -1.123 RESID 91 (I): H 8.171 8.171 8.193 -0.022 RESID 92 (A): N 130.113 130.113 124.679 5.434 RESID 92 (A): HA 4.451 4.451 4.892 -0.441 RESID 92 (A): CA 50.773 50.773 49.710 1.063 RESID 92 (A): CB 16.349 16.349 18.564 -2.215 RESID 92 (A): H 8.306 8.306 8.741 -0.435 RESID 93 (P): HA 4.366 4.366 4.309 0.057 RESID 93 (P): C 178.055 178.055 177.236 0.819 RESID 93 (P): CA 63.503 63.503 63.817 -0.314 RESID 93 (P): CB 30.407 30.407 30.808 -0.401 RESID 94 (G): N 111.052 111.052 113.219 -2.167 RESID 94 (G): C 174.036 174.036 174.423 -0.387 RESID 94 (G): CA 45.051 45.051 44.770 0.280 RESID 94 (G): H 8.653 8.653 8.635 0.018 RESID 95 (Q): N 119.177 119.177 119.417 -0.240 RESID 95 (Q): HA 4.484 4.484 4.590 -0.106 RESID 95 (Q): C 175.003 175.003 175.681 -0.678 RESID 95 (Q): CA 54.289 54.289 54.566 -0.276 RESID 95 (Q): CB 27.929 27.929 30.270 -2.341 RESID 95 (Q): H 7.775 7.775 7.629 0.146 RESID 96 (M): N 120.427 120.427 120.030 0.397 RESID 96 (M): HA 4.368 4.368 4.253 0.115 RESID 96 (M): C 175.946 175.946 176.539 -0.593 RESID 96 (M): CA 54.289 54.289 55.827 -1.538 RESID 96 (M): CB 34.372 34.372 32.679 1.693 RESID 96 (M): H 8.408 8.408 8.353 0.055 RESID 97 (R): N 122.926 122.926 121.311 1.615 RESID 97 (R): HA 4.456 4.456 4.588 -0.132 RESID 97 (R): C 174.706 174.706 175.996 -1.290 RESID 97 (R): CA 54.645 54.645 54.186 0.459 RESID 97 (R): CB 30.272 30.272 31.013 -0.741 RESID 97 (R): H 8.694 8.694 8.667 0.027 RESID 98 (E): N 123.119 123.119 120.065 3.054 RESID 98 (E): HA 4.336 4.336 4.602 -0.266 RESID 98 (E): CA 53.838 53.838 53.982 -0.144 RESID 98 (E): CB 29.082 29.082 30.800 -1.718 RESID 98 (E): H 8.695 8.695 8.597 0.098 RESID 99 (P): HA 4.190 4.190 4.315 -0.125 RESID 99 (P): C 177.186 177.186 175.677 1.509 RESID 99 (P): CA 62.489 62.489 63.230 -0.741 RESID 99 (P): CB 33.772 33.772 31.911 1.861 RESID 100 (R): N 121.713 121.713 122.954 -1.241 RESID 100 (R): HA 4.725 4.725 4.609 0.116 RESID 100 (R): CA 52.959 52.959 55.119 -2.160 RESID 100 (R): CB 28.514 28.514 33.718 -5.204 RESID 100 (R): H 9.784 9.784 8.052 1.732 RESID 101 (G): N 117.130 117.130 111.343 5.787 RESID 101 (G): C 175.896 175.896 175.855 0.041 RESID 101 (G): CA 48.427 48.427 47.387 1.040 RESID 101 (G): H 7.330 7.330 9.086 -1.756 RESID 102 (S): N 114.490 114.490 114.565 -0.075 RESID 102 (S): HA 4.117 4.117 4.301 -0.184 RESID 102 (S): C 176.715 176.715 175.348 1.367 RESID 102 (S): CA 60.867 60.867 60.962 -0.095 RESID 102 (S): CB 62.489 62.489 63.214 -0.725 RESID 102 (S): H 9.209 9.209 8.131 1.078 RESID 103 (D): N 122.768 122.768 121.419 1.349 RESID 103 (D): HA 4.351 4.351 4.715 -0.364 RESID 103 (D): C 179.667 179.667 177.534 2.133 RESID 103 (D): CA 56.634 56.634 55.892 0.742 RESID 103 (D): CB 35.530 35.530 41.190 -5.660 RESID 103 (D): H 7.060 7.060 7.846 -0.786 RESID 104 (I): N 124.176 124.176 119.325 4.851 RESID 104 (I): HA 2.989 2.989 3.662 -0.673 RESID 104 (I): C 172.498 172.498 177.025 -4.527 RESID 104 (I): CA 63.439 63.439 63.173 0.266 RESID 104 (I): CB 39.544 39.544 38.161 1.383 RESID 104 (I): H 7.218 7.218 8.147 -0.929 RESID 105 (A): N 111.869 111.869 120.118 -8.249 RESID 105 (A): HA 2.258 2.258 4.321 -2.063 RESID 105 (A): C 177.112 177.112 178.205 -1.093 RESID 105 (A): CA 49.599 49.599 52.820 -3.221 RESID 105 (A): CB 17.227 17.227 18.840 -1.613 RESID 105 (A): H 6.879 6.879 7.437 -0.558 RESID 106 (G): N 101.366 101.366 106.559 -5.193 RESID 106 (G): C 173.614 173.614 175.334 -1.720 RESID 106 (G): H 6.865 6.865 7.529 -0.664 RESID 107 (T): N 112.924 112.924 114.006 -1.082 RESID 107 (T): HA 4.634 4.634 4.315 0.319 RESID 107 (T): C 176.913 176.913 175.444 1.469 RESID 107 (T): CA 63.210 63.210 63.257 -0.047 RESID 107 (T): CB 69.360 69.360 69.354 0.006 RESID 107 (T): H 8.137 8.137 8.326 -0.189 RESID 108 (T): N 105.428 105.428 115.312 -9.884 RESID 108 (T): HA 4.549 4.549 4.554 -0.005 RESID 108 (T): C 173.068 173.068 173.596 -0.528 RESID 108 (T): CA 60.574 60.574 61.487 -0.913 RESID 108 (T): CB 68.775 68.775 69.490 -0.715 RESID 108 (T): H 7.045 7.045 7.976 -0.931 RESID 109 (S): N 111.365 111.365 117.680 -6.315 RESID 109 (S): HA 5.165 5.165 4.413 0.752 RESID 109 (S): C 173.962 173.962 174.471 -0.509 RESID 109 (S): CA 53.252 53.252 58.144 -4.892 RESID 109 (S): CB 66.139 66.139 64.118 2.021 RESID 109 (S): H 7.040 7.040 7.731 -0.691 RESID 110 (T): N 112.221 112.221 116.396 -4.175 RESID 110 (T): HA 4.592 4.592 4.517 0.075 RESID 110 (T): C 175.698 175.698 175.010 0.688 RESID 110 (T): CA 59.110 59.110 60.586 -1.476 RESID 110 (T): CB 70.104 70.104 71.613 -1.509 RESID 110 (T): H 8.663 8.663 8.230 0.433 RESID 111 (L): N 121.676 121.676 124.044 -2.368 RESID 111 (L): HA 4.009 4.009 3.993 0.016 RESID 111 (L): C 177.881 177.881 178.833 -0.952 RESID 111 (L): CA 57.938 57.938 58.802 -0.864 RESID 111 (L): CB 40.591 40.591 41.182 -0.591 RESID 111 (L): H 8.697 8.697 8.794 -0.097 RESID 112 (Q): N 114.490 114.490 118.012 -3.522 RESID 112 (Q): HA 3.853 3.853 4.013 -0.160 RESID 112 (Q): C 179.394 179.394 177.942 1.452 RESID 112 (Q): CA 59.565 59.565 58.700 0.865 RESID 112 (Q): CB 27.910 27.910 27.787 0.123 RESID 112 (Q): H 8.089 8.089 8.517 -0.428 RESID 113 (E): N 119.877 119.877 121.667 -1.790 RESID 113 (E): HA 3.323 3.323 3.995 -0.672 RESID 113 (E): C 177.059 177.059 178.896 -1.837 RESID 113 (E): H 7.680 7.680 8.386 -0.706 RESID 114 (Q): N 116.439 116.439 119.689 -3.250 RESID 114 (Q): HA 4.207 4.207 4.042 0.165 RESID 114 (Q): C 178.749 178.749 178.582 0.167 RESID 114 (Q): CA 58.974 58.974 59.470 -0.496 RESID 114 (Q): CB 29.528 29.528 28.509 1.019 RESID 114 (Q): H 7.804 7.804 8.357 -0.553 RESID 115 (I): N 117.302 117.302 118.833 -1.531 RESID 115 (I): HA 3.919 3.919 3.803 0.116 RESID 115 (I): C 179.468 179.468 178.249 1.219 RESID 115 (I): CA 62.489 62.489 64.033 -1.544 RESID 115 (I): CB 37.729 37.729 37.188 0.541 RESID 115 (I): H 8.498 8.498 8.229 0.269 RESID 116 (G): N 119.604 119.604 107.781 11.823 RESID 116 (G): C 175.946 175.946 175.423 0.523 RESID 116 (G): CA 48.430 48.430 46.961 1.469 RESID 116 (G): H 8.169 8.169 8.130 0.039 RESID 117 (W): N 121.361 121.361 121.711 -0.350 RESID 117 (W): HA 4.435 4.435 4.546 -0.111 RESID 117 (W): C 178.848 178.848 179.103 -0.255 RESID 117 (W): CA 62.496 62.496 58.112 4.384 RESID 117 (W): CB 27.323 27.323 30.305 -2.982 RESID 117 (W): H 8.273 8.273 7.935 0.338 RESID 118 (M): N 116.439 116.439 117.922 -1.483 RESID 118 (M): HA 4.051 4.051 4.283 -0.232 RESID 118 (M): C 177.286 177.286 177.417 -0.131 RESID 118 (M): CA 59.565 59.565 58.483 1.082 RESID 118 (M): CB 29.668 29.668 32.769 -3.101 RESID 118 (M): H 8.514 8.514 8.247 0.267 RESID 119 (T): N 103.866 103.866 111.413 -7.547 RESID 119 (T): HA 4.616 4.616 4.418 0.198 RESID 119 (T): C 173.565 173.565 174.208 -0.643 RESID 119 (T): CA 60.574 60.574 62.836 -2.262 RESID 119 (T): CB 69.946 69.946 69.617 0.329 RESID 119 (T): H 7.817 7.817 7.885 -0.068 RESID 120 (H): N 123.205 123.205 119.266 3.939 RESID 120 (H): HA 4.285 4.285 4.788 -0.503 RESID 120 (H): C 171.878 171.878 173.383 -1.505 RESID 120 (H): CA 56.634 56.634 54.735 1.899 RESID 120 (H): H 7.052 7.052 7.811 -0.759 RESID 121 (N): N 119.955 119.955 118.330 1.625 RESID 121 (N): HA 5.079 5.079 5.042 0.037 RESID 121 (N): CA 48.859 48.859 50.641 -1.782 RESID 121 (N): CB 39.193 39.193 39.109 0.084 RESID 121 (N): H 7.538 7.538 7.706 -0.168 RESID 122 (P): CB 33.096 33.096 31.236 1.860 RESID 123 (P): HA 4.539 4.539 4.451 0.088 RESID 123 (P): C 176.070 176.070 175.675 0.395 RESID 123 (P): CA 63.668 63.668 63.390 0.278 RESID 123 (P): CB 31.427 31.427 30.946 0.481 RESID 124 (I): N 122.416 122.416 124.600 -2.184 RESID 124 (I): HA 4.185 4.185 4.470 -0.285 RESID 124 (I): CA 59.110 59.110 57.883 1.226 RESID 124 (I): CB 39.193 39.193 38.106 1.087 RESID 124 (I): H 8.276 8.276 7.590 0.686 RESID 125 (P): HA 4.335 4.335 4.469 -0.134 RESID 125 (P): C 176.614 176.614 177.480 -0.866 RESID 125 (P): CA 61.910 61.910 62.282 -0.372 RESID 125 (P): CB 34.358 34.358 32.079 2.279 RESID 126 (V): N 115.115 115.115 121.456 -6.341 RESID 126 (V): HA 3.492 3.492 4.026 -0.534 RESID 126 (V): C 176.393 176.393 176.796 -0.403 RESID 126 (V): CA 64.246 64.246 63.100 1.146 RESID 126 (V): CB 29.668 29.668 31.175 -1.508 RESID 126 (V): H 8.987 8.987 8.369 0.618 RESID 127 (G): N 106.990 106.990 108.626 -1.636 RESID 127 (G): CA 46.516 46.516 47.037 -0.521 RESID 127 (G): H 7.916 7.916 8.599 -0.683 RESID 128 (E): N 121.676 121.676 121.234 0.442 RESID 128 (E): HA 4.002 4.002 3.936 0.066 RESID 128 (E): C 179.444 179.444 178.010 1.434 RESID 128 (E): CA 58.817 58.817 59.135 -0.318 RESID 128 (E): CB 29.082 29.082 28.975 0.107 RESID 128 (E): H 7.403 7.403 8.549 -1.146 RESID 129 (I): N 121.010 121.010 116.123 4.887 RESID 129 (I): HA 3.188 3.188 3.328 -0.140 RESID 129 (I): C 175.971 175.971 177.286 -1.315 RESID 129 (I): CA 65.846 65.846 63.792 2.054 RESID 129 (I): CB 39.058 39.058 37.120 1.938 RESID 129 (I): H 8.152 8.152 7.159 0.993 RESID 130 (Y): N 116.364 116.364 121.857 -5.493 RESID 130 (Y): HA 3.623 3.623 4.223 -0.600 RESID 130 (Y): C 178.526 178.526 177.522 1.004 RESID 130 (Y): H 7.470 7.470 7.715 -0.245 RESID 131 (K): N 116.791 116.791 118.525 -1.734 RESID 131 (K): HA 3.678 3.678 3.910 -0.232 RESID 131 (K): C 177.608 177.608 178.766 -1.158 RESID 131 (K): CA 60.731 60.731 59.536 1.194 RESID 131 (K): CB 31.871 31.871 31.992 -0.121 RESID 131 (K): H 7.896 7.896 8.659 -0.763 RESID 132 (R): N 117.302 117.302 121.237 -3.935 RESID 132 (R): HA 4.102 4.102 4.020 0.082 RESID 132 (R): CA 58.388 58.388 59.788 -1.400 RESID 132 (R): CB 28.943 28.943 29.961 -1.018 RESID 132 (R): H 7.443 7.443 7.578 -0.135 RESID 133 (W): N 121.361 121.361 118.762 2.599 RESID 133 (W): HA 4.670 4.670 4.443 0.227 RESID 133 (W): C 178.129 178.129 179.105 -0.976 RESID 133 (W): CA 59.110 59.110 59.588 -0.478 RESID 133 (W): CB 27.929 27.929 28.971 -1.042 RESID 133 (W): H 8.062 8.062 7.839 0.223 RESID 134 (I): N 119.252 119.252 119.860 -0.608 RESID 134 (I): HA 3.542 3.542 3.478 0.064 RESID 134 (I): C 178.129 178.129 177.971 0.158 RESID 134 (I): CA 65.553 65.553 65.959 -0.406 RESID 134 (I): CB 37.875 37.875 37.652 0.223 RESID 134 (I): H 8.416 8.416 8.343 0.073 RESID 135 (I): N 121.051 121.051 119.462 1.589 RESID 135 (I): HA 3.471 3.471 3.783 -0.312 RESID 135 (I): C 178.625 178.625 178.346 0.279 RESID 135 (I): CA 65.418 65.418 63.882 1.536 RESID 135 (I): CB 38.472 38.472 36.736 1.736 RESID 135 (I): H 8.681 8.681 8.003 0.678 RESID 136 (L): N 121.715 121.715 121.073 0.642 RESID 136 (L): HA 4.254 4.254 3.977 0.277 RESID 136 (L): C 180.560 180.560 179.116 1.444 RESID 136 (L): CA 58.817 58.817 58.768 0.049 RESID 136 (L): CB 41.244 41.244 41.523 -0.279 RESID 136 (L): H 8.291 8.291 8.313 -0.022 RESID 137 (G): N 107.650 107.650 106.581 1.069 RESID 137 (G): C 175.351 175.351 176.001 -0.650 RESID 137 (G): CA 44.916 44.916 47.236 -2.320 RESID 137 (G): H 8.020 8.020 8.180 -0.160 RESID 138 (L): N 121.051 121.051 122.385 -1.334 RESID 138 (L): HA 3.936 3.936 3.712 0.224 RESID 138 (L): C 178.699 178.699 178.865 -0.166 RESID 138 (L): CA 58.974 58.974 58.197 0.777 RESID 138 (L): CB 41.355 41.355 41.602 -0.247 RESID 138 (L): H 9.388 9.388 8.090 1.298 RESID 139 (N): N 115.739 115.739 117.029 -1.290 RESID 139 (N): HA 4.372 4.372 4.389 -0.017 RESID 139 (N): C 177.583 177.583 177.880 -0.297 RESID 139 (N): CA 57.645 57.645 56.614 1.031 RESID 139 (N): CB 38.388 38.388 38.577 -0.189 RESID 139 (N): H 8.476 8.476 8.344 0.132 RESID 140 (K): N 119.252 119.252 119.947 -0.695 RESID 140 (K): HA 4.096 4.096 4.037 0.059 RESID 140 (K): C 177.558 177.558 179.012 -1.454 RESID 140 (K): CA 59.565 59.565 59.097 0.468 RESID 140 (K): CB 32.599 32.599 32.463 0.136 RESID 140 (K): H 7.523 7.523 7.608 -0.085 RESID 141 (I): N 120.307 120.307 120.072 0.235 RESID 141 (I): HA 3.753 3.753 3.794 -0.041 RESID 141 (I): C 178.055 178.055 178.089 -0.034 RESID 141 (I): CA 65.854 65.854 65.310 0.544 RESID 141 (I): CB 37.887 37.887 38.046 -0.159 RESID 141 (I): H 7.690 7.690 8.511 -0.821 RESID 142 (V): N 118.900 118.900 117.370 1.530 RESID 142 (V): HA 3.964 3.964 2.698 1.266 RESID 142 (V): C 178.179 178.179 178.052 0.127 RESID 142 (V): CA 64.862 64.862 65.431 -0.569 RESID 142 (V): CB 31.579 31.579 31.522 0.057 RESID 142 (V): H 8.565 8.565 8.125 0.440 RESID 143 (R): N 117.846 117.846 120.642 -2.796 RESID 143 (R): HA 4.133 4.133 4.136 -0.003 RESID 143 (R): C 178.699 178.699 178.555 0.144 RESID 143 (R): CA 58.393 58.393 58.771 -0.378 RESID 143 (R): H 7.442 7.442 7.661 -0.219 RESID 144 (M): N 117.846 117.846 118.080 -0.234 RESID 144 (M): HA 4.177 4.177 4.359 -0.182 RESID 144 (M): C 176.715 176.715 177.773 -1.058 RESID 144 (M): CA 57.059 57.059 57.001 0.058 RESID 144 (M): CB 32.599 32.599 32.744 -0.145 RESID 144 (M): H 7.772 7.772 7.683 0.089 RESID 145 (Y): N 116.989 116.989 117.895 -0.906 RESID 145 (Y): HA 4.567 4.567 4.520 0.047 RESID 145 (Y): C 175.673 175.673 176.115 -0.442 RESID 145 (Y): CA 57.806 57.806 58.466 -0.660 RESID 145 (Y): CB 38.461 38.461 37.368 1.093 RESID 145 (Y): H 7.903 7.903 7.534 0.369 RESID 146 (S): N 117.315 117.315 114.228 3.087 RESID 146 (S): HA 4.753 4.753 4.446 0.307 RESID 146 (S): CA 55.888 55.888 57.426 -1.538 RESID 146 (S): CB 63.503 63.503 62.739 0.764 RESID 146 (S): H 7.782 7.782 7.458 0.324 RESID 147 (P): HA 4.112 4.112 4.374 -0.262 RESID 147 (P): C 177.360 177.360 178.267 -0.907 RESID 147 (P): CA 62.489 62.489 64.365 -1.876 RESID 147 (P): CB 31.142 31.142 31.798 -0.656 RESID 148 (T): N 114.330 114.330 110.592 3.738 RESID 148 (T): HA 4.215 4.215 4.133 0.082 RESID 148 (T): C 174.234 174.234 175.611 -1.377 RESID 148 (T): CA 61.910 61.910 64.287 -2.377 RESID 148 (T): CB 68.944 68.944 67.876 1.068 RESID 148 (T): H 8.090 8.090 8.079 0.011 RESID 149 (S): N 116.989 116.989 115.856 1.133 RESID 149 (S): HA 4.455 4.455 4.384 0.071 RESID 149 (S): C 178.575 178.575 176.267 2.308 RESID 149 (S): CA 57.499 57.499 59.645 -2.146 RESID 149 (S): CB 64.089 64.089 63.640 0.449 RESID 149 (S): H 8.250 8.250 7.528 0.722 RESID 150 (I): N 122.301 122.301 122.040 0.261 RESID 150 (I): HA 4.074 4.074 3.831 0.243 RESID 150 (I): C 178.451 178.451 177.557 0.894 RESID 150 (I): CA 60.867 60.867 61.981 -1.114 RESID 150 (I): CB 40.220 40.220 36.703 3.517 RESID 150 (I): H 7.877 7.877 7.541 0.336 RESID 151 (L): N 118.864 118.864 117.748 1.116 RESID 151 (L): HA 3.853 3.853 4.324 -0.471 RESID 151 (L): C 177.608 177.608 177.091 0.517 RESID 151 (L): CA 57.217 57.217 57.299 -0.082 RESID 151 (L): CB 40.788 40.788 41.366 -0.578 RESID 151 (L): H 7.544 7.544 7.641 -0.097 RESID 152 (D): N 115.736 115.736 119.010 -3.274 RESID 152 (D): HA 4.624 4.624 4.593 0.031 RESID 152 (D): C 175.772 175.772 176.388 -0.616 RESID 152 (D): CA 53.252 53.252 57.423 -4.171 RESID 152 (D): CB 40.410 40.410 41.366 -0.956 RESID 152 (D): H 7.610 7.610 7.627 -0.017 RESID 153 (I): N 121.699 121.699 120.786 0.913 RESID 153 (I): HA 4.151 4.151 4.349 -0.198 RESID 153 (I): C 173.713 173.713 174.778 -1.065 RESID 153 (I): CA 59.402 59.402 60.954 -1.552 RESID 153 (I): CB 35.093 35.093 37.807 -2.714 RESID 153 (I): H 7.406 7.406 7.586 -0.180 RESID 154 (R): N 124.877 124.877 126.630 -1.753 RESID 154 (R): HA 4.750 4.750 4.717 0.033 RESID 154 (R): C 175.723 175.723 174.727 0.996 RESID 154 (R): CA 53.838 53.838 53.155 0.683 RESID 154 (R): CB 30.272 30.272 32.268 -1.996 RESID 154 (R): H 8.193 8.193 8.090 0.103 RESID 155 (Q): N 126.363 126.363 121.981 4.382 RESID 155 (Q): HA 3.720 3.720 3.903 -0.183 RESID 155 (Q): C 177.037 177.037 175.424 1.613 RESID 155 (Q): CA 54.875 54.875 54.392 0.484 RESID 155 (Q): CB 26.151 26.151 28.729 -2.578 RESID 155 (Q): H 7.647 7.647 7.632 0.015 RESID 156 (G): N 116.439 116.439 114.639 1.800 RESID 156 (G): CA 44.465 44.465 43.206 1.259 RESID 156 (G): H 9.772 9.772 8.423 1.349 RESID 157 (P): HA 4.372 4.372 4.335 0.037 RESID 157 (P): C 178.551 178.551 177.277 1.274 RESID 157 (P): CA 64.832 64.832 64.656 0.175 RESID 157 (P): CB 30.857 30.857 32.118 -1.261 RESID 158 (K): N 116.364 116.364 118.225 -1.861 RESID 158 (K): HA 4.277 4.277 4.453 -0.176 RESID 158 (K): C 175.499 175.499 175.350 0.149 RESID 158 (K): CA 54.423 54.423 55.763 -1.340 RESID 158 (K): CB 31.427 31.427 33.085 -1.658 RESID 158 (K): H 8.511 8.511 8.352 0.159 RESID 159 (E): N 125.580 125.580 120.375 5.205 RESID 159 (E): HA 4.537 4.537 4.539 -0.002 RESID 159 (E): CA 54.874 54.874 53.930 0.944 RESID 159 (E): CB 30.993 30.993 30.174 0.819 RESID 159 (E): H 6.922 6.922 7.614 -0.692 RESID 160 (P): HA 4.556 4.556 4.549 0.007 RESID 160 (P): C 177.410 177.410 176.770 0.640 RESID 161 (F): N 128.041 128.041 129.117 -1.076 RESID 161 (F): HA 4.381 4.381 4.572 -0.191 RESID 161 (F): C 176.740 176.740 177.289 -0.549 RESID 161 (F): CA 61.910 61.910 60.486 1.424 RESID 161 (F): CB 38.608 38.608 39.523 -0.915 RESID 161 (F): H 9.424 9.424 8.984 0.440 RESID 162 (R): N 115.115 115.115 120.328 -5.213 RESID 162 (R): HA 3.711 3.711 4.045 -0.334 RESID 162 (R): C 177.162 177.162 178.265 -1.103 RESID 162 (R): CA 59.695 59.695 59.695 -0.000 RESID 162 (R): CB 29.646 29.646 29.157 0.489 RESID 162 (R): H 8.989 8.989 8.653 0.336 RESID 163 (D): N 118.239 118.239 117.144 1.095 RESID 163 (D): HA 4.302 4.302 4.349 -0.047 RESID 163 (D): C 178.055 178.055 178.334 -0.279 RESID 163 (D): CA 56.474 56.474 57.727 -1.253 RESID 163 (D): CB 39.644 39.644 40.483 -0.839 RESID 163 (D): H 6.863 6.863 8.494 -1.631 RESID 164 (Y): N 124.174 124.174 121.259 2.915 RESID 164 (Y): HA 4.455 4.455 4.068 0.387 RESID 164 (Y): C 177.459 177.459 177.267 0.192 RESID 164 (Y): CA 57.217 57.217 61.185 -3.968 RESID 164 (Y): CB 37.729 37.729 38.311 -0.582 RESID 164 (Y): H 7.469 7.469 7.817 -0.348 RESID 165 (V): N 119.955 119.955 118.078 1.877 RESID 165 (V): HA 2.690 2.690 2.722 -0.032 RESID 165 (V): C 177.658 177.658 177.627 0.031 RESID 165 (V): CA 66.013 66.013 66.555 -0.542 RESID 165 (V): CB 30.857 30.857 30.496 0.361 RESID 165 (V): H 8.153 8.153 8.076 0.077 RESID 166 (D): N 117.302 117.302 119.720 -2.418 RESID 166 (D): HA 4.389 4.389 3.872 0.517 RESID 166 (D): C 176.219 176.219 177.987 -1.768 RESID 166 (D): CA 57.220 57.220 57.076 0.144 RESID 166 (D): CB 40.220 40.220 40.728 -0.508 RESID 166 (D): H 7.444 7.444 7.603 -0.159 RESID 167 (R): N 119.489 119.489 118.667 0.822 RESID 167 (R): HA 4.114 4.114 3.929 0.185 RESID 167 (R): C 176.293 176.293 178.449 -2.156 RESID 167 (R): CA 59.402 59.402 58.147 1.255 RESID 167 (R): CB 30.114 30.114 29.930 0.184 RESID 167 (R): H 7.845 7.845 7.375 0.470 RESID 168 (F): N 123.864 123.864 122.949 0.915 RESID 168 (F): HA 3.804 3.804 3.880 -0.076 RESID 168 (F): C 177.087 177.087 176.614 0.473 RESID 168 (F): CA 61.453 61.453 61.756 -0.303 RESID 168 (F): CB 36.715 36.715 38.695 -1.980 RESID 168 (F): H 8.912 8.912 7.724 1.188 RESID 169 (Y): N 116.052 116.052 115.501 0.551 RESID 169 (Y): HA 4.033 4.033 4.096 -0.063 RESID 169 (Y): C 175.673 175.673 177.472 -1.799 RESID 169 (Y): CA 61.317 61.317 58.433 2.884 RESID 169 (Y): CB 36.703 36.703 36.928 -0.225 RESID 169 (Y): H 8.517 8.517 7.694 0.823 RESID 170 (K): N 121.676 121.676 120.666 1.010 RESID 170 (K): HA 3.978 3.978 4.038 -0.060 RESID 170 (K): C 176.219 176.219 178.843 -2.624 RESID 170 (K): CA 59.695 59.695 59.607 0.088 RESID 170 (K): CB 31.871 31.871 31.982 -0.111 RESID 170 (K): H 8.295 8.295 6.994 1.301 RESID 171 (T): N 116.791 116.791 114.844 1.947 RESID 171 (T): HA 3.951 3.951 3.939 0.012 RESID 171 (T): C 179.096 179.096 175.832 3.264 RESID 171 (T): CA 66.432 66.432 65.403 1.029 RESID 171 (T): CB 67.896 67.896 68.677 -0.781 RESID 171 (T): H 7.607 7.607 7.711 -0.104 RESID 172 (L): N 122.768 122.768 119.653 3.115 RESID 172 (L): HA 3.820 3.820 4.154 -0.334 RESID 172 (L): C 176.913 176.913 178.638 -1.725 RESID 172 (L): CA 57.352 57.352 57.029 0.323 RESID 172 (L): CB 41.537 41.537 41.862 -0.326 RESID 172 (L): H 7.874 7.874 7.292 0.582 RESID 173 (R): N 116.663 116.663 119.676 -3.013 RESID 173 (R): HA 4.135 4.135 4.051 0.084 RESID 173 (R): C 178.055 178.055 177.143 0.912 RESID 173 (R): CA 57.645 57.645 58.008 -0.363 RESID 173 (R): CB 29.235 29.235 30.220 -0.985 RESID 173 (R): H 7.899 7.899 8.351 -0.452 RESID 174 (A): N 121.051 121.051 119.342 1.709 RESID 174 (A): HA 4.210 4.210 4.294 -0.084 RESID 174 (A): C 175.648 175.648 177.621 -1.973 RESID 174 (A): CA 52.959 52.959 52.843 0.116 RESID 174 (A): CB 17.520 17.520 18.581 -1.061 RESID 174 (A): H 7.520 7.520 7.424 0.096 RESID 175 (E): N 117.846 117.846 118.208 -0.362 RESID 175 (E): HA 4.239 4.239 3.916 0.323 RESID 175 (E): C 176.765 176.765 176.500 0.265 RESID 175 (E): CA 55.888 55.888 57.227 -1.339 RESID 175 (E): CB 29.082 29.082 31.122 -2.040 RESID 175 (E): H 7.782 7.782 7.521 0.261 RESID 176 (Q): N 118.239 118.239 117.035 1.204 RESID 176 (Q): HA 4.163 4.163 4.433 -0.270 RESID 176 (Q): C 178.551 178.551 174.106 4.445 RESID 176 (Q): CA 55.595 55.595 54.828 0.768 RESID 176 (Q): CB 27.982 27.982 33.194 -5.213 RESID 176 (Q): H 8.089 8.089 7.580 0.509 RESID 177 (A): N 122.768 122.768 123.084 -0.316 RESID 177 (A): HA 4.285 4.285 4.695 -0.410 RESID 177 (A): C 176.616 176.616 176.469 0.147 RESID 177 (A): CA 53.720 53.720 52.654 1.066 RESID 177 (A): CB 17.944 17.944 19.182 -1.238 RESID 177 (A): H 7.859 7.859 8.328 -0.469 RESID 178 (S): N 114.490 114.490 116.483 -1.993 RESID 178 (S): HA 4.356 4.356 4.585 -0.229 RESID 178 (S): C 174.706 174.706 173.502 1.204 RESID 178 (S): CA 57.645 57.645 58.675 -1.030 RESID 178 (S): CB 63.796 63.796 63.504 0.292 RESID 178 (S): H 8.086 8.086 8.471 -0.385 RESID 179 (Q): N 120.739 120.739 120.063 0.676 RESID 179 (Q): HA 4.135 4.135 4.576 -0.441 RESID 179 (Q): C 177.286 177.286 174.921 2.365 RESID 179 (Q): CA 56.474 56.474 55.640 0.834 RESID 179 (Q): CB 28.064 28.064 29.916 -1.851 RESID 179 (Q): H 8.469 8.469 7.692 0.777 RESID 180 (E): N 118.864 118.864 120.779 -1.915 RESID 180 (E): HA 4.199 4.199 4.279 -0.080 RESID 180 (E): C 177.583 177.583 176.520 1.063 RESID 180 (E): CA 57.059 57.059 57.198 -0.139 RESID 180 (E): CB 28.650 28.650 29.384 -0.734 RESID 180 (E): H 8.387 8.387 8.648 -0.261 RESID 181 (V): N 120.114 120.114 117.646 2.468 RESID 181 (V): HA 3.917 3.917 4.035 -0.118 RESID 181 (V): C 178.228 178.228 175.555 2.673 RESID 181 (V): CA 62.917 62.917 61.803 1.114 RESID 181 (V): CB 31.647 31.647 29.718 1.929 RESID 181 (V): H 7.685 7.685 7.760 -0.075 RESID 182 (K): N 118.552 118.552 122.352 -3.800 RESID 182 (K): HA 4.129 4.129 4.341 -0.212 RESID 182 (K): C 177.930 177.930 177.207 0.723 RESID 182 (K): CA 56.766 56.766 57.514 -0.749 RESID 182 (K): CB 31.579 31.579 32.967 -1.388 RESID 182 (K): H 8.447 8.447 8.396 0.051 RESID 183 (N): N 118.864 118.864 116.947 1.917 RESID 183 (N): HA 4.670 4.670 4.828 -0.158 RESID 183 (N): C 178.327 178.327 175.542 2.785 RESID 183 (N): CA 53.545 53.545 54.261 -0.716 RESID 183 (N): CB 37.729 37.729 40.609 -2.880 RESID 183 (N): H 8.464 8.464 8.056 0.408 RESID 184 (A): N 122.301 122.301 123.907 -1.606 RESID 184 (A): HA 4.187 4.187 4.130 0.057 RESID 184 (A): C 175.896 175.896 178.575 -2.679 RESID 184 (A): CA 52.666 52.666 54.736 -2.071 RESID 184 (A): CB 17.520 17.520 18.372 -0.852 RESID 184 (A): H 8.087 8.087 8.676 -0.589 RESID 185 (A): N 121.989 121.989 121.294 0.695 RESID 185 (A): HA 4.295 4.295 4.048 0.247 RESID 185 (A): C 176.070 176.070 179.004 -2.934 RESID 185 (A): CA 52.959 52.959 55.328 -2.369 RESID 185 (A): CB 17.227 17.227 17.887 -0.659 RESID 185 (A): H 8.254 8.254 8.540 -0.286 RESID 186 (T): N 114.177 114.177 116.634 -2.457 RESID 186 (T): HA 3.932 3.932 4.131 -0.199 RESID 186 (T): C 180.064 180.064 177.256 2.808 RESID 186 (T): CA 64.246 64.246 67.258 -3.012 RESID 186 (T): CB 68.482 68.482 68.349 0.133 RESID 186 (T): H 8.093 8.093 8.249 -0.156 RESID 187 (E): N 118.864 118.864 121.145 -2.281 RESID 187 (E): HA 4.037 4.037 4.066 -0.029 RESID 187 (E): C 177.831 177.831 178.935 -1.104 RESID 187 (E): CA 58.524 58.524 60.104 -1.580 RESID 187 (E): CB 28.064 28.064 29.272 -1.208 RESID 187 (E): H 8.398 8.398 7.936 0.462 RESID 188 (T): N 111.677 111.677 117.746 -6.069 RESID 188 (T): HA 3.956 3.956 4.129 -0.173 RESID 188 (T): C 176.268 176.268 176.852 -0.584 RESID 188 (T): CA 64.381 64.381 66.674 -2.293 RESID 188 (T): CB 68.482 68.482 68.824 -0.342 RESID 188 (T): H 7.636 7.636 7.753 -0.117 RESID 189 (L): N 122.301 122.301 122.581 -0.280 RESID 189 (L): HA 4.105 4.105 4.231 -0.126 RESID 189 (L): C 177.261 177.261 178.422 -1.161 RESID 189 (L): CA 56.766 56.766 58.948 -2.182 RESID 189 (L): CB 41.829 41.829 42.219 -0.390 RESID 189 (L): H 7.878 7.878 8.803 -0.925 RESID 190 (L): N 119.489 119.489 119.875 -0.386 RESID 190 (L): HA 3.521 3.521 3.222 0.299 RESID 190 (L): C 177.583 177.583 178.872 -1.289 RESID 190 (L): CA 57.220 57.220 57.408 -0.188 RESID 190 (L): CB 41.392 41.392 41.494 -0.102 RESID 190 (L): H 7.512 7.512 8.452 -0.940 RESID 191 (V): N 116.364 116.364 118.750 -2.386 RESID 191 (V): HA 3.604 3.604 3.678 -0.074 RESID 191 (V): C 177.286 177.286 177.530 -0.244 RESID 191 (V): CA 66.013 66.013 66.485 -0.472 RESID 191 (V): CB 31.286 31.286 31.338 -0.052 RESID 191 (V): H 7.480 7.480 8.026 -0.546 RESID 192 (Q): N 116.403 116.403 117.795 -1.392 RESID 192 (Q): HA 3.831 3.831 4.133 -0.302 RESID 192 (Q): C 177.534 177.534 177.834 -0.300 RESID 192 (Q): CA 58.974 58.974 58.540 0.434 RESID 192 (Q): CB 30.857 30.857 29.366 1.491 RESID 192 (Q): H 7.765 7.765 8.103 -0.338 RESID 193 (N): N 115.115 115.115 117.307 -2.192 RESID 193 (N): HA 4.827 4.827 4.667 0.160 RESID 193 (N): C 181.379 181.379 175.376 6.003 RESID 193 (N): CA 52.080 52.080 55.070 -2.990 RESID 193 (N): CB 37.729 37.729 39.430 -1.701 RESID 193 (N): H 7.768 7.768 8.246 -0.478 RESID 194 (A): N 124.176 124.176 122.037 2.139 RESID 194 (A): HA 4.270 4.270 4.324 -0.054 RESID 194 (A): C 175.648 175.648 176.776 -1.128 RESID 194 (A): CA 51.202 51.202 52.115 -0.913 RESID 194 (A): CB 18.556 18.556 19.573 -1.018 RESID 194 (A): H 7.217 7.217 7.541 -0.324 RESID 195 (N): N 119.177 119.177 116.854 2.323 RESID 195 (N): HA 4.534 4.534 4.524 0.010 RESID 195 (N): CA 50.909 50.909 52.875 -1.966 RESID 195 (N): CB 34.800 34.800 37.889 -3.089 RESID 195 (N): H 8.992 8.992 8.355 0.637 RESID 196 (P): HA 4.269 4.269 4.264 0.005 RESID 196 (P): C 178.824 178.824 178.190 0.634 RESID 196 (P): CA 65.553 65.553 65.891 -0.338 RESID 196 (P): CB 31.579 31.579 31.909 -0.330 RESID 197 (D): N 114.802 114.802 118.856 -4.054 RESID 197 (D): HA 4.292 4.292 4.345 -0.053 RESID 197 (D): C 179.022 179.022 178.152 0.870 RESID 197 (D): CA 56.307 56.307 57.798 -1.491 RESID 197 (D): CB 40.806 40.806 40.048 0.758 RESID 197 (D): H 7.623 7.623 9.033 -1.410 RESID 198 (C): N 115.739 115.739 118.286 -2.547 RESID 198 (C): HA 4.243 4.243 4.071 0.172 RESID 198 (C): C 176.343 176.343 176.533 -0.190 RESID 198 (C): CA 62.917 62.917 61.883 1.034 RESID 198 (C): CB 27.323 27.323 27.162 0.161 RESID 198 (C): H 8.469 8.469 8.174 0.295 RESID 199 (K): N 121.051 121.051 121.143 -0.092 RESID 199 (K): HA 4.202 4.202 3.885 0.317 RESID 199 (K): C 176.616 176.616 178.648 -2.032 RESID 199 (K): CA 59.560 59.560 59.868 -0.308 RESID 199 (K): CB 31.579 31.579 32.057 -0.478 RESID 199 (K): H 9.401 9.401 7.968 1.433 RESID 200 (T): N 112.302 112.302 115.407 -3.105 RESID 200 (T): HA 3.728 3.728 4.017 -0.289 RESID 200 (T): C 176.318 176.318 176.993 -0.675 RESID 200 (T): CA 66.139 66.139 66.759 -0.620 RESID 200 (T): CB 68.189 68.189 68.427 -0.238 RESID 200 (T): H 7.512 7.512 7.937 -0.425 RESID 201 (I): N 121.676 121.676 121.521 0.155 RESID 201 (I): HA 3.587 3.587 3.818 -0.231 RESID 201 (I): C 177.261 177.261 177.683 -0.422 RESID 201 (I): CA 64.246 64.246 64.541 -0.295 RESID 201 (I): CB 37.143 37.143 37.787 -0.644 RESID 201 (I): H 6.704 6.704 7.158 -0.454 RESID 202 (L): N 118.239 118.239 120.884 -2.645 RESID 202 (L): HA 3.682 3.682 3.900 -0.218 RESID 202 (L): C 178.228 178.228 178.900 -0.672 RESID 202 (L): CA 56.766 56.766 58.548 -1.782 RESID 202 (L): CB 41.829 41.829 41.056 0.773 RESID 202 (L): H 8.421 8.421 8.201 0.220 RESID 203 (K): N 118.425 118.425 118.322 0.103 RESID 203 (K): HA 3.936 3.936 4.013 -0.078 RESID 203 (K): C 178.253 178.253 178.836 -0.583 RESID 203 (K): CA 58.231 58.231 59.183 -0.952 RESID 203 (K): CB 30.993 30.993 31.963 -0.970 RESID 203 (K): H 8.403 8.403 8.279 0.124 RESID 204 (A): N 119.177 119.177 121.344 -2.167 RESID 204 (A): HA 4.181 4.181 4.195 -0.014 RESID 204 (A): C 178.699 178.699 178.880 -0.181 RESID 204 (A): CA 53.116 53.116 53.972 -0.856 RESID 204 (A): CB 17.227 17.227 18.802 -1.575 RESID 204 (A): H 7.061 7.061 7.334 -0.273 RESID 205 (L): N 117.302 117.302 118.152 -0.850 RESID 205 (L): HA 4.094 4.094 4.219 -0.125 RESID 205 (L): C 178.303 178.303 176.642 1.661 RESID 205 (L): CA 56.045 56.045 55.680 0.365 RESID 205 (L): CB 41.392 41.392 42.994 -1.602 RESID 205 (L): H 7.329 7.329 7.538 -0.209 RESID 206 (G): N 103.866 103.866 105.708 -1.842 RESID 206 (G): CA 43.880 43.880 44.067 -0.187 RESID 206 (G): H 7.355 7.355 7.697 -0.342 RESID 207 (P): HA 4.451 4.451 4.391 0.060 RESID 207 (P): C 178.055 178.055 177.700 0.355 RESID 207 (P): CA 62.917 62.917 62.543 0.374 RESID 207 (P): CB 30.700 30.700 32.255 -1.555 RESID 208 (G): N 109.178 109.178 106.113 3.065 RESID 208 (G): CA 44.758 44.758 44.797 -0.039 RESID 208 (G): H 8.684 8.684 8.741 -0.057 RESID 209 (A): N 122.926 122.926 123.215 -0.289 RESID 209 (A): HA 4.337 4.337 4.299 0.038 RESID 209 (A): C 177.608 177.608 177.433 0.175 RESID 209 (A): CA 52.531 52.531 52.215 0.316 RESID 209 (A): CB 17.970 17.970 19.852 -1.882 RESID 209 (A): H 7.053 7.053 7.857 -0.804 RESID 210 (T): N 112.615 112.615 113.555 -0.940 RESID 210 (T): HA 4.356 4.356 4.474 -0.118 RESID 210 (T): C 174.904 174.904 175.870 -0.966 RESID 210 (T): CA 59.560 59.560 60.254 -0.694 RESID 210 (T): CB 70.703 70.703 69.899 0.804 RESID 210 (T): H 8.467 8.467 7.931 0.536 RESID 211 (L): N 121.989 121.989 122.878 -0.889 RESID 211 (L): HA 4.262 4.262 4.193 0.069 RESID 211 (L): C 179.002 179.002 178.074 0.928 RESID 211 (L): CA 57.352 57.352 57.903 -0.551 RESID 211 (L): CB 40.072 40.072 41.535 -1.463 RESID 211 (L): H 8.837 8.837 8.716 0.121 RESID 212 (E): N 117.011 117.011 118.712 -1.701 RESID 212 (E): HA 3.943 3.943 3.936 0.007 RESID 212 (E): C 181.230 181.230 178.472 2.758 RESID 212 (E): CA 59.695 59.695 59.160 0.535 RESID 212 (E): CB 28.357 28.357 29.603 -1.246 RESID 212 (E): H 8.505 8.505 8.075 0.430 RESID 213 (E): N 120.427 120.427 120.352 0.075 RESID 213 (E): HA 3.874 3.874 4.094 -0.220 RESID 213 (E): C 180.014 180.014 178.871 1.143 RESID 213 (E): CA 58.524 58.524 59.243 -0.719 RESID 213 (E): CB 29.384 29.384 29.479 -0.095 RESID 213 (E): H 7.690 7.690 7.790 -0.100 RESID 214 (M): N 118.552 118.552 119.011 -0.459 RESID 214 (M): HA 4.019 4.019 3.955 0.064 RESID 214 (M): C 177.335 177.335 178.485 -1.150 RESID 214 (M): CA 59.695 59.695 60.120 -0.424 RESID 214 (M): CB 32.164 32.164 32.789 -0.625 RESID 214 (M): H 8.446 8.446 8.218 0.228 RESID 215 (M): N 116.364 116.364 118.282 -1.918 RESID 215 (M): HA 4.119 4.119 4.229 -0.110 RESID 215 (M): C 174.284 174.284 178.401 -4.117 RESID 215 (M): CA 58.524 58.524 59.382 -0.858 RESID 215 (M): CB 31.871 31.871 32.376 -0.505 RESID 215 (M): H 8.514 8.514 8.307 0.207 RESID 216 (T): N 116.052 116.052 116.249 -0.197 RESID 216 (T): HA 3.788 3.788 4.177 -0.389 RESID 216 (T): C 176.616 176.616 176.466 0.150 RESID 216 (T): CA 65.553 65.553 66.557 -1.004 RESID 216 (T): CB 67.896 67.896 68.761 -0.865 RESID 216 (T): H 8.255 8.255 7.779 0.476 RESID 217 (A): N 122.301 122.301 123.411 -1.110 RESID 217 (A): HA 4.229 4.229 4.154 0.075 RESID 217 (A): C 180.064 180.064 179.203 0.861 RESID 217 (A): CA 54.289 54.289 55.056 -0.767 RESID 217 (A): CB 18.106 18.106 17.990 0.116 RESID 217 (A): H 7.874 7.874 8.175 -0.301 RESID 218 (C): N 110.115 110.115 117.747 -7.632 RESID 218 (C): HA 4.302 4.302 3.962 0.340 RESID 218 (C): C 175.400 175.400 177.013 -1.613 RESID 218 (C): CA 59.565 59.565 62.692 -3.127 RESID 218 (C): CB 27.949 27.949 27.291 0.658 RESID 218 (C): H 7.271 7.271 8.117 -0.846 RESID 219 (Q): N 121.364 121.364 118.898 2.466 RESID 219 (Q): HA 4.186 4.186 4.261 -0.075 RESID 219 (Q): C 176.442 176.442 177.445 -1.003 RESID 219 (Q): CA 57.803 57.803 57.741 0.062 RESID 219 (Q): CB 27.920 27.920 28.371 -0.451 RESID 219 (Q): H 7.425 7.425 8.012 -0.587 RESID 220 (G): N 109.490 109.490 108.513 0.977 RESID 220 (G): C 177.355 177.355 175.003 2.352 RESID 220 (G): CA 44.465 44.465 45.176 -0.711 RESID 220 (G): H 8.597 8.597 7.820 0.777 RESID 221 (V): N 120.114 120.114 120.295 -0.181 RESID 221 (V): HA 3.888 3.888 3.760 0.128 RESID 221 (V): C 176.938 176.938 175.477 1.461 RESID 221 (V): CA 62.624 62.624 63.361 -0.737 RESID 221 (V): CB 30.407 30.407 32.358 -1.951 RESID 221 (V): H 7.284 7.284 7.485 -0.201 RESID 222 (G): N 115.427 115.427 113.231 2.196 RESID 222 (G): C 174.036 174.036 173.596 0.440 RESID 222 (G): CA 44.173 44.173 44.711 -0.537 RESID 222 (G): H 8.665 8.665 8.400 0.265 RESID 223 (G): N 107.928 107.928 109.080 -1.152 RESID 223 (G): CA 43.158 43.158 44.414 -1.256 RESID 223 (G): H 7.913 7.913 7.967 -0.054 RESID 224 (P): HA 4.418 4.418 4.467 -0.049 RESID 224 (P): C 177.806 177.806 177.903 -0.097 RESID 224 (P): CA 62.624 62.624 63.211 -0.587 RESID 224 (P): CB 30.441 30.441 32.484 -2.043 RESID 225 (G): N 108.553 108.553 107.053 1.500 RESID 225 (G): C 173.962 173.962 174.149 -0.187 RESID 225 (G): CA 44.758 44.758 45.044 -0.285 RESID 225 (G): H 8.449 8.449 8.352 0.097 RESID 226 (H): N 118.239 118.239 120.752 -2.513 RESID 226 (H): HA 4.584 4.584 4.856 -0.272 RESID 226 (H): C 174.433 174.433 175.118 -0.685 RESID 226 (H): CA 55.302 55.302 55.065 0.237 RESID 226 (H): CB 29.100 29.100 30.864 -1.764 RESID 226 (H): H 8.156 8.156 8.112 0.044 RESID 227 (K): N 121.676 121.676 122.856 -1.180 RESID 227 (K): HA 4.290 4.290 4.204 0.086 RESID 227 (K): C 175.896 175.896 176.271 -0.375 RESID 227 (K): CA 55.595 55.595 56.149 -0.554 RESID 227 (K): CB 30.407 30.407 32.908 -2.501 RESID 227 (K): H 8.313 8.313 8.108 0.205 RESID 228 (A): N 124.801 124.801 122.896 1.905 RESID 228 (A): HA 4.229 4.229 4.229 -0.000 RESID 228 (A): C 177.509 177.509 178.029 -0.520 RESID 228 (A): CA 51.202 51.202 52.342 -1.139 RESID 228 (A): CB 17.813 17.813 19.212 -1.399 RESID 228 (A): H 8.283 8.283 8.289 -0.006 RESID 229 (R): N 120.427 120.427 121.263 -0.836 RESID 229 (R): HA 4.326 4.326 4.194 0.132 RESID 229 (R): C 176.045 176.045 176.138 -0.093 RESID 229 (R): CA 55.302 55.302 56.329 -1.027 RESID 229 (R): CB 28.064 28.064 30.905 -2.841 RESID 229 (R): H 8.328 8.328 8.459 -0.131 RESID 230 (V): N 121.051 121.051 121.144 -0.093 RESID 230 (V): HA 4.067 4.067 4.306 -0.239 RESID 230 (V): C 173.143 173.143 176.300 -3.157 RESID 230 (V): CA 61.745 61.745 61.447 0.298 RESID 230 (V): CB 31.579 31.579 32.503 -0.924 RESID 230 (V): H 8.043 8.043 8.284 -0.241 N HA C CA CB H RESID 2 (I): -2.126 -0.057 -1.190 -2.824 1.173 0.398 RESID 3 (V): -0.892 -0.390 -1.213 1.923 -2.200 0.720 RESID 4 (Q): 0.275 0.151 1.364 0.556 2.230 -0.339 RESID 5 (N): 0.473 0.234 -3.512 0.493 -0.139 0.834 RESID 6 (L): -0.034 0.009 0.596 -1.457 0.420 -0.320 RESID 7 (Q): -2.250 0.099 -0.581 -0.908 0.961 -0.376 RESID 8 (G): 0.996 ----- 0.842 0.041 ----- 0.234 RESID 9 (Q): 0.463 -0.260 0.952 0.951 -0.518 -0.071 RESID 10 (M): -4.514 -0.243 -1.704 -1.517 -1.196 -0.512 RESID 11 (V): 1.608 -0.708 0.654 3.097 -2.905 0.136 RESID 12 (H): 4.383 -0.039 0.333 -0.463 0.418 0.522 RESID 13 (Q): -0.136 -0.155 -1.287 0.133 0.701 -0.104 RESID 14 (A): -1.673 0.168 0.750 0.287 -1.571 -0.333 RESID 15 (I): -1.132 0.112 -1.871 -1.657 -0.443 -0.084 RESID 16 (S): 1.782 -0.237 ----- 0.234 -0.856 0.019 RESID 17 (P): ----- -0.302 0.224 0.052 -0.485 ----- RESID 18 (R): -1.567 -0.040 0.832 -1.292 -0.577 -0.930 RESID 19 (T): 3.358 -0.245 -0.053 -1.860 0.208 0.110 RESID 20 (L): -0.639 0.037 -0.561 -0.021 -0.675 0.531 RESID 21 (N): -1.154 -0.166 -1.600 -0.941 1.978 -0.058 RESID 22 (A): -1.141 0.121 0.174 0.256 -0.302 -0.360 RESID 23 (W): 0.024 0.386 -2.279 -3.907 0.212 -0.370 RESID 24 (V): -2.364 -0.400 0.022 -0.152 0.559 -0.006 RESID 25 (K): -3.491 0.036 -0.317 -0.283 -1.437 -0.751 RESID 26 (V): -2.037 0.148 -0.439 -1.273 -0.707 -0.159 RESID 27 (V): 0.528 -0.326 1.478 -0.107 -0.407 -0.164 RESID 28 (E): 2.892 -0.116 0.221 1.026 -0.467 0.549 RESID 29 (E): -3.790 0.023 0.711 -1.159 1.467 0.074 RESID 30 (K): -2.026 -0.226 0.797 -0.237 -2.920 0.689 RESID 31 (A): 2.700 -0.746 -2.024 -0.972 -1.298 -0.010 RESID 32 (F): -5.841 -0.001 -1.047 0.699 0.373 -1.639 RESID 33 (S): -3.717 0.355 ----- -2.695 -0.580 -0.373 RESID 34 (P): ----- -0.160 0.438 0.940 -0.601 ----- RESID 35 (E): -0.489 -0.192 1.615 1.296 0.428 -0.098 RESID 36 (V): -3.992 -0.099 1.206 0.028 -0.230 0.704 RESID 37 (I): -2.580 0.008 ----- -0.171 6.744 -0.252 RESID 38 (P): ----- 0.110 0.898 -1.530 -1.183 ----- RESID 39 (M): -2.783 0.181 -3.253 -0.639 -0.709 -0.715 RESID 40 (F): 2.190 0.302 0.751 1.084 4.346 0.048 RESID 41 (S): -0.991 -0.216 -0.324 0.581 -1.820 0.518 RESID 42 (A): -1.151 -0.116 0.327 1.010 -1.242 -0.107 RESID 43 (L): -2.483 -0.003 -1.764 0.469 -0.338 -0.135 RESID 44 (S): -3.828 -0.455 0.071 1.812 -0.230 -0.664 RESID 45 (E): 1.953 -0.039 0.738 -0.589 -1.512 -0.154 RESID 46 (G): 2.628 ----- -0.166 0.461 ----- 0.526 RESID 47 (A): -4.671 0.445 1.818 0.049 1.374 -0.427 RESID 48 (T): -2.309 -0.098 ----- 0.045 -3.226 0.793 RESID 49 (P): ----- ----- 0.251 ----- ----- ----- RESID 50 (Q): 0.313 -0.080 1.461 1.341 -0.414 0.171 RESID 51 (D): -1.399 -0.059 -0.277 0.836 2.230 -0.545 RESID 52 (L): 0.158 0.401 -0.319 -0.841 0.270 0.613 RESID 53 (N): 2.026 0.072 0.569 0.840 -1.039 -0.161 RESID 54 (T): 1.925 0.045 1.342 0.114 -0.193 0.267 RESID 55 (M): 2.505 0.026 ----- 1.411 0.506 0.317 RESID 56 (L): 4.999 0.134 -0.845 1.569 -0.511 1.080 RESID 57 (N): -2.078 0.017 -0.361 -0.938 -0.786 0.265 RESID 58 (T): -3.108 -0.285 -0.389 2.499 -0.065 -0.462 RESID 59 (V): -0.267 0.138 -0.858 -0.125 -0.788 -0.083 RESID 60 (G): 5.352 ----- ----- -0.280 ----- 0.825 RESID 61 (G): -1.831 ----- 0.726 0.688 ----- 0.237 RESID 62 (H): -0.078 -0.209 -0.566 3.495 1.023 0.250 RESID 63 (Q): -4.386 0.263 1.378 0.354 0.389 0.335 RESID 64 (A): -1.061 0.036 1.203 0.258 0.047 0.316 RESID 65 (A): 1.055 0.053 -0.271 0.029 0.576 0.291 RESID 66 (M): -1.531 0.220 -0.372 -3.284 -2.175 -0.217 RESID 67 (Q): 1.069 -0.001 0.723 0.179 -0.799 0.007 RESID 68 (M): 0.511 0.023 ----- -0.536 -1.460 -0.199 RESID 69 (L): 1.279 -0.186 0.405 0.375 -0.024 0.176 RESID 70 (K): -0.227 0.117 -0.334 -0.310 -0.082 0.388 RESID 71 (E): -0.321 0.006 0.635 -0.454 -1.145 0.183 RESID 72 (T): 0.928 -0.126 0.251 -0.319 0.331 -0.141 RESID 73 (I): 0.570 0.167 -0.458 -3.527 -0.117 0.072 RESID 74 (N): -2.808 -0.315 0.892 -0.034 -0.748 0.264 RESID 75 (E): 2.731 0.105 -0.093 -0.337 -0.647 -0.374 RESID 76 (E): 0.648 0.580 -0.112 -0.855 2.013 0.593 RESID 77 (A): 1.216 -0.418 -0.589 -1.311 -1.602 0.469 RESID 78 (A): -2.615 0.248 0.852 -1.363 0.059 -0.602 RESID 79 (E): 3.678 0.061 -2.348 -0.415 -0.306 -0.367 RESID 80 (W): 0.405 -0.147 1.615 1.636 ----- 0.214 RESID 81 (D): -0.115 0.297 1.647 0.411 -0.846 0.027 RESID 82 (R): 1.147 -0.061 0.508 1.027 -0.082 0.106 RESID 83 (L): -1.553 -0.406 -0.964 -0.992 -0.806 -0.179 RESID 84 (H): 0.363 -0.026 ----- -0.638 -2.853 0.222 RESID 85 (P): ----- 0.250 1.068 -0.609 -1.090 ----- RESID 86 (V): 7.169 -0.565 1.283 1.465 -1.847 0.535 RESID 87 (H): 2.404 -0.118 -0.993 -0.462 -1.741 0.184 RESID 88 (A): -2.429 0.051 0.634 -1.214 0.501 -0.042 RESID 89 (G): -3.189 ----- ----- -0.598 ----- 0.147 RESID 90 (P): ----- -0.308 0.303 0.085 -0.402 ----- RESID 91 (I): 4.250 -0.355 0.076 0.055 -1.123 -0.022 RESID 92 (A): 5.434 -0.441 ----- 1.063 -2.215 -0.435 RESID 93 (P): ----- 0.057 0.819 -0.314 -0.401 ----- RESID 94 (G): -2.167 ----- -0.387 0.280 ----- 0.018 RESID 95 (Q): -0.240 -0.106 -0.678 -0.276 -2.341 0.146 RESID 96 (M): 0.397 0.115 -0.593 -1.538 1.693 0.055 RESID 97 (R): 1.615 -0.132 -1.290 0.459 -0.741 0.027 RESID 98 (E): 3.054 -0.266 ----- -0.144 -1.718 0.098 RESID 99 (P): ----- -0.125 1.509 -0.741 1.861 ----- RESID 100 (R): -1.241 0.116 ----- -2.160 -5.204 1.732 RESID 101 (G): 5.787 ----- 0.041 1.040 ----- -1.756 RESID 102 (S): -0.075 -0.184 1.367 -0.095 -0.725 1.078 RESID 103 (D): 1.349 -0.364 2.133 0.742 -5.660 -0.786 RESID 104 (I): 4.851 -0.673 -4.527 0.266 1.383 -0.929 RESID 105 (A): -8.249 -2.063 -1.093 -3.221 -1.613 -0.558 RESID 106 (G): -5.193 ----- -1.720 ----- ----- -0.664 RESID 107 (T): -1.082 0.319 1.469 -0.047 0.006 -0.189 RESID 108 (T): -9.884 -0.005 -0.528 -0.913 -0.715 -0.931 RESID 109 (S): -6.315 0.752 -0.509 -4.892 2.021 -0.691 RESID 110 (T): -4.175 0.075 0.688 -1.476 -1.509 0.433 RESID 111 (L): -2.368 0.016 -0.952 -0.864 -0.591 -0.097 RESID 112 (Q): -3.522 -0.160 1.452 0.865 0.123 -0.428 RESID 113 (E): -1.790 -0.672 -1.837 ----- ----- -0.706 RESID 114 (Q): -3.250 0.165 0.167 -0.496 1.019 -0.553 RESID 115 (I): -1.531 0.116 1.219 -1.544 0.541 0.269 RESID 116 (G): 11.823 ----- 0.523 1.469 ----- 0.039 RESID 117 (W): -0.350 -0.111 -0.255 4.384 -2.982 0.338 RESID 118 (M): -1.483 -0.232 -0.131 1.082 -3.101 0.267 RESID 119 (T): -7.547 0.198 -0.643 -2.262 0.329 -0.068 RESID 120 (H): 3.939 -0.503 -1.505 1.899 ----- -0.759 RESID 121 (N): 1.625 0.037 ----- -1.782 0.084 -0.168 RESID 122 (P): ----- ----- ----- ----- 1.860 ----- RESID 123 (P): ----- 0.088 0.395 0.278 0.481 ----- RESID 124 (I): -2.184 -0.285 ----- 1.226 1.087 0.686 RESID 125 (P): ----- -0.134 -0.866 -0.372 2.279 ----- RESID 126 (V): -6.341 -0.534 -0.403 1.146 -1.508 0.618 RESID 127 (G): -1.636 ----- ----- -0.521 ----- -0.683 RESID 128 (E): 0.442 0.066 1.434 -0.318 0.107 -1.146 RESID 129 (I): 4.887 -0.140 -1.315 2.054 1.938 0.993 RESID 130 (Y): -5.493 -0.600 1.004 ----- ----- -0.245 RESID 131 (K): -1.734 -0.232 -1.158 1.194 -0.121 -0.763 RESID 132 (R): -3.935 0.082 ----- -1.400 -1.018 -0.135 RESID 133 (W): 2.599 0.227 -0.976 -0.478 -1.042 0.223 RESID 134 (I): -0.608 0.064 0.158 -0.406 0.223 0.073 RESID 135 (I): 1.589 -0.312 0.279 1.536 1.736 0.678 RESID 136 (L): 0.642 0.277 1.444 0.049 -0.279 -0.022 RESID 137 (G): 1.069 ----- -0.650 -2.320 ----- -0.160 RESID 138 (L): -1.334 0.224 -0.166 0.777 -0.247 1.298 RESID 139 (N): -1.290 -0.017 -0.297 1.031 -0.189 0.132 RESID 140 (K): -0.695 0.059 -1.454 0.468 0.136 -0.085 RESID 141 (I): 0.235 -0.041 -0.034 0.544 -0.159 -0.821 RESID 142 (V): 1.530 1.266 0.127 -0.569 0.057 0.440 RESID 143 (R): -2.796 -0.003 0.144 -0.378 ----- -0.219 RESID 144 (M): -0.234 -0.182 -1.058 0.058 -0.145 0.089 RESID 145 (Y): -0.906 0.047 -0.442 -0.660 1.093 0.369 RESID 146 (S): 3.087 0.307 ----- -1.538 0.764 0.324 RESID 147 (P): ----- -0.262 -0.907 -1.876 -0.656 ----- RESID 148 (T): 3.738 0.082 -1.377 -2.377 1.068 0.011 RESID 149 (S): 1.133 0.071 2.308 -2.146 0.449 0.722 RESID 150 (I): 0.261 0.243 0.894 -1.114 3.517 0.336 RESID 151 (L): 1.116 -0.471 0.517 -0.082 -0.578 -0.097 RESID 152 (D): -3.274 0.031 -0.616 -4.171 -0.956 -0.017 RESID 153 (I): 0.913 -0.198 -1.065 -1.552 -2.714 -0.180 RESID 154 (R): -1.753 0.033 0.996 0.683 -1.996 0.103 RESID 155 (Q): 4.382 -0.183 1.613 0.484 -2.578 0.015 RESID 156 (G): 1.800 ----- ----- 1.259 ----- 1.349 RESID 157 (P): ----- 0.037 1.274 0.175 -1.261 ----- RESID 158 (K): -1.861 -0.176 0.149 -1.340 -1.658 0.159 RESID 159 (E): 5.205 -0.002 ----- 0.944 0.819 -0.692 RESID 160 (P): ----- 0.007 0.640 ----- ----- ----- RESID 161 (F): -1.076 -0.191 -0.549 1.424 -0.915 0.440 RESID 162 (R): -5.213 -0.334 -1.103 -0.000 0.489 0.336 RESID 163 (D): 1.095 -0.047 -0.279 -1.253 -0.839 -1.631 RESID 164 (Y): 2.915 0.387 0.192 -3.968 -0.582 -0.348 RESID 165 (V): 1.877 -0.032 0.031 -0.542 0.361 0.077 RESID 166 (D): -2.418 0.517 -1.768 0.144 -0.508 -0.159 RESID 167 (R): 0.822 0.185 -2.156 1.255 0.184 0.470 RESID 168 (F): 0.915 -0.076 0.473 -0.303 -1.980 1.188 RESID 169 (Y): 0.551 -0.063 -1.799 2.884 -0.225 0.823 RESID 170 (K): 1.010 -0.060 -2.624 0.088 -0.111 1.301 RESID 171 (T): 1.947 0.012 3.264 1.029 -0.781 -0.104 RESID 172 (L): 3.115 -0.334 -1.725 0.323 -0.326 0.582 RESID 173 (R): -3.013 0.084 0.912 -0.363 -0.985 -0.452 RESID 174 (A): 1.709 -0.084 -1.973 0.116 -1.061 0.096 RESID 175 (E): -0.362 0.323 0.265 -1.339 -2.040 0.261 RESID 176 (Q): 1.204 -0.270 4.445 0.768 -5.213 0.509 RESID 177 (A): -0.316 -0.410 0.147 1.066 -1.238 -0.469 RESID 178 (S): -1.993 -0.229 1.204 -1.030 0.292 -0.385 RESID 179 (Q): 0.676 -0.441 2.365 0.834 -1.851 0.777 RESID 180 (E): -1.915 -0.080 1.063 -0.139 -0.734 -0.261 RESID 181 (V): 2.468 -0.118 2.673 1.114 1.929 -0.075 RESID 182 (K): -3.800 -0.212 0.723 -0.749 -1.388 0.051 RESID 183 (N): 1.917 -0.158 2.785 -0.716 -2.880 0.408 RESID 184 (A): -1.606 0.057 -2.679 -2.071 -0.852 -0.589 RESID 185 (A): 0.695 0.247 -2.934 -2.369 -0.659 -0.286 RESID 186 (T): -2.457 -0.199 2.808 -3.012 0.133 -0.156 RESID 187 (E): -2.281 -0.029 -1.104 -1.580 -1.208 0.462 RESID 188 (T): -6.069 -0.173 -0.584 -2.293 -0.342 -0.117 RESID 189 (L): -0.280 -0.126 -1.161 -2.182 -0.390 -0.925 RESID 190 (L): -0.386 0.299 -1.289 -0.188 -0.102 -0.940 RESID 191 (V): -2.386 -0.074 -0.244 -0.472 -0.052 -0.546 RESID 192 (Q): -1.392 -0.302 -0.300 0.434 1.491 -0.338 RESID 193 (N): -2.192 0.160 6.003 -2.990 -1.701 -0.478 RESID 194 (A): 2.139 -0.054 -1.128 -0.913 -1.018 -0.324 RESID 195 (N): 2.323 0.010 ----- -1.966 -3.089 0.637 RESID 196 (P): ----- 0.005 0.634 -0.338 -0.330 ----- RESID 197 (D): -4.054 -0.053 0.870 -1.491 0.758 -1.410 RESID 198 (C): -2.547 0.172 -0.190 1.034 0.161 0.295 RESID 199 (K): -0.092 0.317 -2.032 -0.308 -0.478 1.433 RESID 200 (T): -3.105 -0.289 -0.675 -0.620 -0.238 -0.425 RESID 201 (I): 0.155 -0.231 -0.422 -0.295 -0.644 -0.454 RESID 202 (L): -2.645 -0.218 -0.672 -1.782 0.773 0.220 RESID 203 (K): 0.103 -0.078 -0.583 -0.952 -0.970 0.124 RESID 204 (A): -2.167 -0.014 -0.181 -0.856 -1.575 -0.273 RESID 205 (L): -0.850 -0.125 1.661 0.365 -1.602 -0.209 RESID 206 (G): -1.842 ----- ----- -0.187 ----- -0.342 RESID 207 (P): ----- 0.060 0.355 0.374 -1.555 ----- RESID 208 (G): 3.065 ----- ----- -0.039 ----- -0.057 RESID 209 (A): -0.289 0.038 0.175 0.316 -1.882 -0.804 RESID 210 (T): -0.940 -0.118 -0.966 -0.694 0.804 0.536 RESID 211 (L): -0.889 0.069 0.928 -0.551 -1.463 0.121 RESID 212 (E): -1.701 0.007 2.758 0.535 -1.246 0.430 RESID 213 (E): 0.075 -0.220 1.143 -0.719 -0.095 -0.100 RESID 214 (M): -0.459 0.064 -1.150 -0.424 -0.625 0.228 RESID 215 (M): -1.918 -0.110 -4.117 -0.858 -0.505 0.207 RESID 216 (T): -0.197 -0.389 0.150 -1.004 -0.865 0.476 RESID 217 (A): -1.110 0.075 0.861 -0.767 0.116 -0.301 RESID 218 (C): -7.632 0.340 -1.613 -3.127 0.658 -0.846 RESID 219 (Q): 2.466 -0.075 -1.003 0.062 -0.451 -0.587 RESID 220 (G): 0.977 ----- 2.352 -0.711 ----- 0.777 RESID 221 (V): -0.181 0.128 1.461 -0.737 -1.951 -0.201 RESID 222 (G): 2.196 ----- 0.440 -0.537 ----- 0.265 RESID 223 (G): -1.152 ----- ----- -1.256 ----- -0.054 RESID 224 (P): ----- -0.049 -0.097 -0.587 -2.043 ----- RESID 225 (G): 1.500 ----- -0.187 -0.285 ----- 0.097 RESID 226 (H): -2.513 -0.272 -0.685 0.237 -1.764 0.044 RESID 227 (K): -1.180 0.086 -0.375 -0.554 -2.501 0.205 RESID 228 (A): 1.905 -0.000 -0.520 -1.139 -1.399 -0.006 RESID 229 (R): -0.836 0.132 -0.093 -1.027 -2.841 -0.131 RESID 230 (V): -0.093 -0.239 -3.157 0.298 -0.924 -0.241 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 212 Average Difference: 0.385 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 246 Average Difference: 0.024 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 1.426 ppm Count: 206 Average Difference: 0.052 +/- 1.428 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 224 Average Difference: 0.296 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.530 ppm Count: 205 Average Difference: 0.466 +/- 1.462 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 212 Average Difference: -0.000 +/- 0.540 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.610 -0.109 RESID 1 (P): C 171.754 171.754 175.069 -3.315 RESID 1 (P): CA 62.489 62.489 63.246 -0.757 RESID 1 (P): CB 32.607 32.607 32.315 0.292 RESID 2 (I): N 121.989 121.989 123.485 -1.496 RESID 2 (I): HA 4.387 4.387 4.362 0.025 RESID 2 (I): C 174.929 174.929 174.907 0.022 RESID 2 (I): CA 59.560 59.560 59.162 0.398 RESID 2 (I): CB 38.315 38.315 41.412 -3.097 RESID 2 (I): H 8.832 8.832 8.206 0.626 RESID 3 (V): N 123.864 123.864 124.149 -0.285 RESID 3 (V): HA 4.064 4.064 4.527 -0.463 RESID 3 (V): C 173.385 173.385 174.743 -1.358 RESID 3 (V): CA 61.317 61.317 59.205 2.112 RESID 3 (V): CB 32.457 32.457 33.645 -1.188 RESID 3 (V): H 8.918 8.918 9.043 -0.125 RESID 4 (Q): N 121.989 121.989 121.323 0.666 RESID 4 (Q): HA 4.505 4.505 4.552 -0.047 RESID 4 (Q): C 176.740 176.740 175.186 1.554 RESID 4 (Q): CA 55.302 55.302 54.380 0.922 RESID 4 (Q): CB 30.993 30.993 29.680 1.313 RESID 4 (Q): H 8.308 8.308 8.454 -0.146 RESID 5 (N): N 124.877 124.877 122.503 2.374 RESID 5 (N): HA 4.695 4.695 4.545 0.150 RESID 5 (N): C 174.036 174.036 177.525 -3.489 RESID 5 (N): CA 54.288 54.288 53.791 0.497 RESID 5 (N): CB 38.901 38.901 39.112 -0.211 RESID 5 (N): H 8.909 8.909 8.405 0.504 RESID 6 (L): N 119.252 119.252 120.180 -0.928 RESID 6 (L): HA 4.089 4.089 4.090 -0.001 RESID 6 (L): C 178.005 178.005 177.421 0.584 RESID 6 (L): CA 56.045 56.045 57.314 -1.269 RESID 6 (L): CB 42.122 42.122 41.776 0.346 RESID 6 (L): H 8.160 8.160 8.499 -0.339 RESID 7 (Q): N 115.736 115.736 117.940 -2.204 RESID 7 (Q): HA 4.318 4.318 4.222 0.096 RESID 7 (Q): C 176.045 176.045 176.656 -0.611 RESID 7 (Q): CA 54.874 54.874 55.911 -1.037 RESID 7 (Q): CB 29.659 29.659 28.786 0.873 RESID 7 (Q): H 7.486 7.486 7.860 -0.374 RESID 8 (G): N 108.002 108.002 107.358 0.644 RESID 8 (G): C 174.160 174.160 173.511 0.649 RESID 8 (G): CA 44.916 44.916 44.535 0.381 RESID 8 (G): H 8.025 8.025 7.978 0.047 RESID 9 (Q): N 119.955 119.955 120.381 -0.426 RESID 9 (Q): HA 4.218 4.218 4.452 -0.234 RESID 9 (Q): C 175.847 175.847 175.178 0.669 RESID 9 (Q): CA 55.269 55.269 54.246 1.023 RESID 9 (Q): CB 28.514 28.514 29.389 -0.875 RESID 9 (Q): H 8.130 8.130 7.837 0.293 RESID 10 (M): N 121.713 121.713 125.001 -3.288 RESID 10 (M): HA 4.586 4.586 4.386 0.200 RESID 10 (M): C 174.086 174.086 175.839 -1.753 RESID 10 (M): CA 54.957 54.957 56.184 -1.227 RESID 10 (M): CB 31.443 31.443 32.659 -1.216 RESID 10 (M): H 8.321 8.321 8.765 -0.444 RESID 11 (V): N 120.225 120.225 123.563 -3.338 RESID 11 (V): HA 3.999 3.999 4.528 -0.529 RESID 11 (V): C 174.259 174.259 173.870 0.389 RESID 11 (V): CA 62.489 62.489 59.692 2.797 RESID 11 (V): CB 32.158 32.158 35.328 -3.170 RESID 11 (V): H 8.824 8.824 8.959 -0.135 RESID 12 (H): N 121.364 121.364 124.146 -2.782 RESID 12 (H): HA 4.584 4.584 4.635 -0.051 RESID 12 (H): C 174.259 174.259 173.971 0.288 RESID 12 (H): CA 54.716 54.716 55.354 -0.638 RESID 12 (H): CB 29.235 29.235 30.834 -1.599 RESID 12 (H): H 8.695 8.695 8.237 0.458 RESID 13 (Q): N 125.114 125.114 119.904 5.210 RESID 13 (Q): HA 4.252 4.252 4.581 -0.329 RESID 13 (Q): C 173.589 173.589 174.663 -1.074 RESID 13 (Q): CA 54.288 54.288 54.743 -0.455 RESID 13 (Q): CB 31.221 31.221 32.236 -1.015 RESID 13 (Q): H 7.904 7.904 8.430 -0.526 RESID 14 (A): N 126.283 126.283 124.472 1.811 RESID 14 (A): HA 4.368 4.368 4.416 -0.048 RESID 14 (A): C 177.484 177.484 177.231 0.253 RESID 14 (A): CA 53.116 53.116 51.976 1.140 RESID 14 (A): CB 17.813 17.813 19.764 -1.951 RESID 14 (A): H 8.227 8.227 8.405 -0.178 RESID 15 (I): N 122.416 122.416 119.957 2.459 RESID 15 (I): HA 4.136 4.136 4.192 -0.056 RESID 15 (I): C 174.433 174.433 175.974 -1.541 RESID 15 (I): CA 60.146 60.146 61.891 -1.745 RESID 15 (I): CB 38.461 38.461 38.717 -0.256 RESID 15 (I): H 7.957 7.957 8.643 -0.686 RESID 16 (S): N 124.174 124.174 121.796 2.378 RESID 16 (S): HA 4.700 4.700 4.960 -0.260 RESID 16 (S): CA 55.888 55.888 55.159 0.729 RESID 16 (S): CB 63.732 63.732 64.550 -0.818 RESID 16 (S): H 8.279 8.279 8.170 0.109 RESID 17 (P): HA 4.195 4.195 4.490 -0.295 RESID 17 (P): C 178.303 178.303 177.944 0.359 RESID 17 (P): CA 64.841 64.841 64.696 0.145 RESID 17 (P): CB 31.427 31.427 32.202 -0.775 RESID 18 (R): N 116.439 116.439 119.061 -2.622 RESID 18 (R): HA 4.060 4.060 4.117 -0.057 RESID 18 (R): C 179.369 179.369 178.677 0.692 RESID 18 (R): CA 58.393 58.393 60.074 -1.681 RESID 18 (R): CB 28.357 28.357 29.168 -0.811 RESID 18 (R): H 7.790 7.790 8.555 -0.765 RESID 19 (T): N 120.307 120.307 116.296 4.011 RESID 19 (T): HA 3.903 3.903 4.135 -0.232 RESID 19 (T): C 176.715 176.715 176.879 -0.164 RESID 19 (T): CA 64.246 64.246 66.657 -2.411 RESID 19 (T): CB 68.944 68.944 68.307 0.637 RESID 19 (T): H 7.685 7.685 7.891 -0.206 RESID 20 (L): N 120.658 120.658 121.048 -0.390 RESID 20 (L): HA 3.986 3.986 3.904 0.082 RESID 20 (L): C 178.476 178.476 179.088 -0.612 RESID 20 (L): CA 58.388 58.388 58.300 0.088 RESID 20 (L): CB 40.658 40.658 41.194 -0.536 RESID 20 (L): H 8.049 8.049 7.591 0.458 RESID 21 (N): N 116.088 116.088 118.187 -2.099 RESID 21 (N): HA 4.221 4.221 4.362 -0.141 RESID 21 (N): C 175.673 175.673 177.571 -1.898 RESID 21 (N): CA 55.595 55.595 56.591 -0.996 RESID 21 (N): CB 40.230 40.230 37.698 2.532 RESID 21 (N): H 8.511 8.511 8.519 -0.008 RESID 22 (A): N 121.676 121.676 122.684 -1.008 RESID 22 (A): HA 4.134 4.134 4.052 0.082 RESID 22 (A): C 179.741 179.741 179.340 0.401 RESID 22 (A): CA 55.459 55.459 55.084 0.375 RESID 22 (A): CB 17.944 17.944 18.301 -0.357 RESID 22 (A): H 7.699 7.699 8.233 -0.534 RESID 23 (W): N 120.427 120.427 120.330 0.097 RESID 23 (W): HA 4.656 4.656 4.181 0.475 RESID 23 (W): C 175.748 175.748 178.165 -2.417 RESID 23 (W): CA 57.803 57.803 61.366 -3.563 RESID 23 (W): CB 29.821 29.821 29.464 0.357 RESID 23 (W): H 8.047 8.047 8.353 -0.306 RESID 24 (V): N 118.864 118.864 120.488 -1.624 RESID 24 (V): HA 3.069 3.069 3.624 -0.555 RESID 24 (V): C 178.055 178.055 178.145 -0.090 RESID 24 (V): CA 66.708 66.708 66.672 0.036 RESID 24 (V): CB 32.615 32.615 31.662 0.953 RESID 24 (V): H 8.458 8.458 8.482 -0.024 RESID 25 (K): N 115.739 115.739 120.451 -4.712 RESID 25 (K): HA 3.967 3.967 4.199 -0.232 RESID 25 (K): C 178.575 178.575 179.259 -0.684 RESID 25 (K): CA 59.110 59.110 59.550 -0.440 RESID 25 (K): CB 30.272 30.272 32.275 -2.003 RESID 25 (K): H 7.628 7.628 7.855 -0.227 RESID 26 (V): N 118.900 118.900 119.627 -0.727 RESID 26 (V): HA 3.820 3.820 3.819 0.001 RESID 26 (V): C 177.236 177.236 178.051 -0.815 RESID 26 (V): CA 64.832 64.832 65.010 -0.178 RESID 26 (V): CB 30.841 30.841 30.974 -0.133 RESID 26 (V): H 7.537 7.537 7.700 -0.163 RESID 27 (V): N 119.604 119.604 119.360 0.244 RESID 27 (V): HA 2.972 2.972 3.193 -0.221 RESID 27 (V): C 179.196 179.196 177.732 1.464 RESID 27 (V): CA 65.553 65.553 65.962 -0.409 RESID 27 (V): CB 30.254 30.254 31.079 -0.825 RESID 27 (V): H 7.298 7.298 7.354 -0.056 RESID 28 (E): N 119.829 119.829 116.290 3.539 RESID 28 (E): HA 4.024 4.024 3.926 0.098 RESID 28 (E): C 178.030 178.030 177.493 0.537 RESID 28 (E): CA 58.974 58.974 58.255 0.719 RESID 28 (E): CB 29.235 29.235 29.240 -0.005 RESID 28 (E): H 8.147 8.147 7.738 0.409 RESID 29 (E): N 116.088 116.088 119.642 -3.554 RESID 29 (E): HA 4.135 4.135 4.086 0.049 RESID 29 (E): C 178.427 178.427 177.592 0.835 RESID 29 (E): CA 57.645 57.645 58.611 -0.966 RESID 29 (E): CB 31.579 31.579 29.989 1.590 RESID 29 (E): H 7.864 7.864 7.251 0.613 RESID 30 (K): N 115.033 115.033 116.486 -1.453 RESID 30 (K): HA 4.168 4.168 4.553 -0.385 RESID 30 (K): C 176.566 176.566 175.058 1.508 RESID 30 (K): CA 56.048 56.048 53.917 2.131 RESID 30 (K): CB 31.871 31.871 31.693 0.178 RESID 30 (K): H 8.473 8.473 7.783 0.690 RESID 31 (A): N 122.614 122.614 121.507 1.107 RESID 31 (A): HA 3.836 3.836 3.868 -0.032 RESID 31 (A): C 174.036 174.036 177.409 -3.373 RESID 31 (A): CA 50.773 50.773 53.365 -2.592 RESID 31 (A): CB 17.970 17.970 18.545 -0.575 RESID 31 (A): H 7.738 7.738 7.374 0.364 RESID 32 (F): N 113.865 113.865 120.009 -6.144 RESID 32 (F): HA 4.503 4.503 4.466 0.037 RESID 32 (F): C 174.507 174.507 175.670 -1.163 RESID 32 (F): CA 57.352 57.352 57.630 -0.278 RESID 32 (F): CB 37.875 37.875 36.757 1.118 RESID 32 (F): H 7.142 7.142 8.909 -1.767 RESID 33 (S): N 114.177 114.177 117.538 -3.361 RESID 33 (S): HA 4.717 4.717 4.396 0.321 RESID 33 (S): CA 56.181 56.181 57.717 -1.536 RESID 33 (S): CB 63.210 63.210 62.904 0.305 RESID 33 (S): H 7.142 7.142 7.846 -0.704 RESID 34 (P): HA 4.268 4.268 4.393 -0.125 RESID 34 (P): C 176.765 176.765 177.015 -0.250 RESID 34 (P): CA 65.427 65.427 64.229 1.198 RESID 34 (P): CB 31.427 31.427 31.782 -0.355 RESID 35 (E): N 116.435 116.435 117.654 -1.219 RESID 35 (E): HA 4.147 4.147 4.355 -0.208 RESID 35 (E): C 179.543 179.543 177.595 1.948 RESID 35 (E): CA 59.110 59.110 58.111 0.999 RESID 35 (E): CB 29.821 29.821 29.085 0.736 RESID 35 (E): H 8.257 8.257 8.391 -0.134 RESID 36 (V): N 117.143 117.143 120.941 -3.798 RESID 36 (V): HA 3.856 3.856 3.765 0.091 RESID 36 (V): C 178.699 178.699 177.655 1.044 RESID 36 (V): CA 65.846 65.846 66.117 -0.271 RESID 36 (V): CB 31.286 31.286 31.906 -0.620 RESID 36 (V): H 8.243 8.243 7.517 0.726 RESID 37 (I): N 118.552 118.552 120.640 -2.088 RESID 37 (I): HA 3.965 3.965 3.990 -0.025 RESID 37 (I): CA 66.003 66.003 66.367 -0.364 RESID 37 (I): CB 41.537 41.537 34.845 6.692 RESID 37 (I): H 7.538 7.538 8.071 -0.533 RESID 38 (P): HA 4.446 4.446 4.315 0.131 RESID 38 (P): C 180.064 180.064 178.979 1.085 RESID 38 (P): CA 64.255 64.255 65.576 -1.321 RESID 38 (P): CB 30.254 30.254 31.426 -1.172 RESID 39 (M): N 115.427 115.427 118.518 -3.091 RESID 39 (M): HA 4.286 4.286 4.110 0.176 RESID 39 (M): C 175.624 175.624 178.147 -2.523 RESID 39 (M): CA 58.979 58.979 58.890 0.089 RESID 39 (M): CB 32.013 32.013 32.100 -0.087 RESID 39 (M): H 7.038 7.038 7.772 -0.734 RESID 40 (F): N 121.364 121.364 118.666 2.698 RESID 40 (F): HA 4.404 4.404 4.260 0.144 RESID 40 (F): C 178.675 178.675 177.798 0.877 RESID 40 (F): CA 61.910 61.910 60.440 1.470 RESID 40 (F): CB 43.151 43.151 38.615 4.536 RESID 40 (F): H 8.832 8.832 8.859 -0.027 RESID 41 (S): N 113.865 113.865 115.732 -1.867 RESID 41 (S): HA 3.806 3.806 4.169 -0.363 RESID 41 (S): C 175.748 175.748 176.899 -1.151 RESID 41 (S): CA 62.038 62.038 61.625 0.413 RESID 41 (S): CB 61.317 61.317 63.216 -1.899 RESID 41 (S): H 8.314 8.314 8.036 0.278 RESID 42 (A): N 121.676 121.676 124.163 -2.487 RESID 42 (A): HA 4.036 4.036 4.301 -0.265 RESID 42 (A): C 180.386 180.386 178.818 1.568 RESID 42 (A): CA 55.459 55.459 54.290 1.169 RESID 42 (A): CB 17.520 17.520 18.793 -1.273 RESID 42 (A): H 7.705 7.705 8.053 -0.348 RESID 43 (L): N 116.439 116.439 117.840 -1.401 RESID 43 (L): HA 4.102 4.102 4.331 -0.229 RESID 43 (L): C 176.393 176.393 177.908 -1.515 RESID 43 (L): CA 57.217 57.217 57.077 0.140 RESID 43 (L): CB 41.829 41.829 42.963 -1.134 RESID 43 (L): H 7.791 7.791 7.697 0.094 RESID 44 (S): N 108.865 108.865 112.366 -3.501 RESID 44 (S): HA 3.986 3.986 4.500 -0.514 RESID 44 (S): C 174.656 174.656 174.429 0.227 RESID 44 (S): CA 58.974 58.974 57.635 1.339 RESID 44 (S): CB 63.082 63.082 63.702 -0.620 RESID 44 (S): H 7.054 7.054 8.195 -1.141 RESID 45 (E): N 124.801 124.801 122.816 1.985 RESID 45 (E): HA 3.977 3.977 4.212 -0.235 RESID 45 (E): C 178.079 178.079 177.164 0.915 RESID 45 (E): CA 57.806 57.806 57.194 0.612 RESID 45 (E): CB 28.496 28.496 27.886 0.610 RESID 45 (E): H 7.027 7.027 7.784 -0.757 RESID 46 (G): N 114.559 114.559 112.180 2.379 RESID 46 (G): C 174.011 174.011 174.316 -0.305 RESID 46 (G): CA 45.344 45.344 45.380 -0.036 RESID 46 (G): H 9.209 9.209 8.473 0.736 RESID 47 (A): N 119.177 119.177 122.671 -3.494 RESID 47 (A): HA 4.387 4.387 4.283 0.104 RESID 47 (A): C 178.055 178.055 176.773 1.282 RESID 47 (A): CA 52.373 52.373 52.561 -0.188 RESID 47 (A): CB 18.556 18.556 20.083 -1.527 RESID 47 (A): H 7.377 7.377 7.618 -0.241 RESID 48 (T): N 109.408 109.408 108.784 0.624 RESID 48 (T): HA 4.336 4.336 4.553 -0.217 RESID 48 (T): CA 59.560 59.560 59.210 0.350 RESID 48 (T): CB 66.221 66.221 68.909 -2.688 RESID 48 (T): H 8.681 8.681 8.232 0.449 RESID 49 (P): C 176.690 176.690 178.674 -1.984 RESID 50 (Q): N 117.614 117.614 117.690 -0.076 RESID 50 (Q): HA 4.214 4.214 3.967 0.247 RESID 50 (Q): C 178.749 178.749 177.234 1.515 RESID 50 (Q): CA 58.705 58.705 59.751 -1.046 RESID 50 (Q): CB 28.410 28.410 28.057 0.353 RESID 50 (Q): H 8.129 8.129 8.426 -0.297 RESID 51 (D): N 119.604 119.604 120.345 -0.741 RESID 51 (D): HA 4.308 4.308 4.324 -0.016 RESID 51 (D): C 178.203 178.203 178.778 -0.575 RESID 51 (D): CA 57.806 57.806 57.556 0.250 RESID 51 (D): CB 42.573 42.573 40.688 1.885 RESID 51 (D): H 7.833 7.833 7.937 -0.104 RESID 52 (L): N 119.802 119.802 119.562 0.240 RESID 52 (L): HA 4.255 4.255 3.889 0.366 RESID 52 (L): C 178.898 178.898 179.079 -0.181 RESID 52 (L): CA 57.220 57.220 57.834 -0.614 RESID 52 (L): CB 41.987 41.987 41.966 0.021 RESID 52 (L): H 8.414 8.414 7.658 0.756 RESID 53 (N): N 117.846 117.846 116.576 1.270 RESID 53 (N): HA 4.650 4.650 4.445 0.205 RESID 53 (N): C 178.030 178.030 177.612 0.418 RESID 53 (N): CA 57.001 57.001 56.297 0.704 RESID 53 (N): CB 37.143 37.143 38.163 -1.020 RESID 53 (N): H 8.406 8.406 7.731 0.675 RESID 54 (T): N 119.604 119.604 117.216 2.388 RESID 54 (T): HA 4.123 4.123 4.065 0.058 RESID 54 (T): C 178.055 178.055 176.441 1.614 RESID 54 (T): CA 66.825 66.825 66.148 0.677 RESID 54 (T): CB 68.387 68.387 68.263 0.124 RESID 54 (T): H 8.397 8.397 7.933 0.464 RESID 55 (M): N 121.361 121.361 119.621 1.740 RESID 55 (M): HA 4.042 4.042 3.908 0.134 RESID 55 (M): CA 60.146 60.146 59.281 0.865 RESID 55 (M): CB 32.599 32.599 32.121 0.478 RESID 55 (M): H 8.320 8.320 7.678 0.642 RESID 56 (L): N 120.658 120.658 116.720 3.938 RESID 56 (L): HA 4.403 4.403 3.906 0.497 RESID 56 (L): C 178.948 178.948 179.595 -0.647 RESID 56 (L): CA 58.231 58.231 56.860 1.371 RESID 56 (L): CB 41.244 41.244 41.477 -0.233 RESID 56 (L): H 8.422 8.422 7.312 1.110 RESID 57 (N): N 115.427 115.427 116.618 -1.191 RESID 57 (N): HA 4.567 4.567 4.496 0.071 RESID 57 (N): C 176.814 176.814 176.841 -0.027 RESID 57 (N): CA 55.009 55.009 56.037 -1.028 RESID 57 (N): CB 38.022 38.022 38.601 -0.579 RESID 57 (N): H 8.496 8.496 8.029 0.467 RESID 58 (T): N 111.517 111.517 113.496 -1.979 RESID 58 (T): HA 4.149 4.149 4.406 -0.257 RESID 58 (T): C 174.358 174.358 175.034 -0.676 RESID 58 (T): CA 64.381 64.381 61.490 2.891 RESID 58 (T): CB 68.775 68.775 68.834 -0.059 RESID 58 (T): H 7.516 7.516 7.719 -0.203 RESID 59 (V): N 119.955 119.955 122.138 -2.183 RESID 59 (V): HA 3.893 3.893 4.510 -0.617 RESID 59 (V): C 175.822 175.822 176.887 -1.065 RESID 59 (V): CA 62.624 62.624 62.033 0.591 RESID 59 (V): CB 30.993 30.993 31.963 -0.970 RESID 59 (V): H 7.291 7.291 7.666 -0.375 RESID 60 (G): N 114.330 114.330 109.767 4.563 RESID 60 (G): CA 44.910 44.910 45.708 -0.798 RESID 60 (G): H 8.318 8.318 8.589 -0.271 RESID 61 (G): N 108.705 108.705 110.220 -1.515 RESID 61 (G): C 174.706 174.706 173.969 0.737 RESID 61 (G): CA 45.496 45.496 44.562 0.934 RESID 61 (G): H 8.290 8.290 7.910 0.380 RESID 62 (H): N 118.549 118.549 121.933 -3.384 RESID 62 (H): HA 4.636 4.636 4.852 -0.216 RESID 62 (H): C 175.078 175.078 175.582 -0.504 RESID 62 (H): CA 55.302 55.302 54.978 0.324 RESID 62 (H): CB 28.064 28.064 29.117 -1.053 RESID 62 (H): H 8.147 8.147 8.644 -0.497 RESID 63 (Q): N 119.604 119.604 124.160 -4.556 RESID 63 (Q): HA 4.184 4.184 3.951 0.233 RESID 63 (Q): C 178.352 178.352 176.704 1.648 RESID 63 (Q): CA 59.642 59.642 59.264 0.378 RESID 63 (Q): CB 28.098 28.098 27.748 0.350 RESID 63 (Q): H 8.405 8.405 8.040 0.365 RESID 64 (A): N 121.364 121.364 122.145 -0.781 RESID 64 (A): HA 4.097 4.097 4.117 -0.020 RESID 64 (A): C 180.486 180.486 179.350 1.136 RESID 64 (A): CA 54.716 54.716 54.542 0.174 RESID 64 (A): CB 17.813 17.813 17.964 -0.151 RESID 64 (A): H 8.690 8.690 8.392 0.298 RESID 65 (A): N 121.676 121.676 121.736 -0.060 RESID 65 (A): HA 3.938 3.938 3.977 -0.039 RESID 65 (A): C 179.196 179.196 179.546 -0.350 RESID 65 (A): CA 54.288 54.288 54.814 -0.526 RESID 65 (A): CB 18.399 18.399 18.520 -0.121 RESID 65 (A): H 7.954 7.954 7.848 0.106 RESID 66 (M): N 116.791 116.791 117.586 -0.795 RESID 66 (M): HA 4.277 4.277 4.069 0.208 RESID 66 (M): C 178.278 178.278 178.793 -0.515 RESID 66 (M): CA 55.894 55.894 57.049 -1.155 RESID 66 (M): CB 30.284 30.284 30.802 -0.518 RESID 66 (M): H 8.238 8.238 8.220 0.018 RESID 67 (Q): N 119.955 119.955 118.483 1.472 RESID 67 (Q): HA 4.053 4.053 3.961 0.092 RESID 67 (Q): C 179.369 179.369 178.771 0.598 RESID 67 (Q): CA 58.705 58.705 59.003 -0.298 RESID 67 (Q): CB 27.473 27.473 28.464 -0.991 RESID 67 (Q): H 8.395 8.395 8.232 0.163 RESID 68 (M): N 119.955 119.955 118.406 1.549 RESID 68 (M): HA 4.198 4.198 4.149 0.049 RESID 68 (M): CA 58.393 58.393 58.574 -0.181 RESID 68 (M): CB 31.443 31.443 32.257 -0.814 RESID 68 (M): H 7.684 7.684 7.930 -0.246 RESID 69 (L): N 122.926 122.926 122.373 0.553 RESID 69 (L): HA 3.820 3.820 3.975 -0.155 RESID 69 (L): C 178.303 178.303 178.040 0.263 RESID 69 (L): CA 58.817 58.817 58.685 0.132 RESID 69 (L): CB 41.244 41.244 41.244 -0.000 RESID 69 (L): H 8.385 8.385 8.308 0.077 RESID 70 (K): N 118.900 118.900 118.368 0.532 RESID 70 (K): HA 3.968 3.968 3.923 0.045 RESID 70 (K): C 178.303 178.303 179.591 -1.288 RESID 70 (K): CA 59.402 59.402 59.014 0.388 RESID 70 (K): CB 31.871 31.871 31.372 0.499 RESID 70 (K): H 8.408 8.408 8.328 0.080 RESID 71 (E): N 118.549 118.549 119.268 -0.719 RESID 71 (E): HA 4.075 4.075 4.111 -0.036 RESID 71 (E): C 179.344 179.344 179.111 0.233 RESID 71 (E): CA 59.110 59.110 59.617 -0.507 RESID 71 (E): CB 28.357 28.357 29.481 -1.124 RESID 71 (E): H 8.146 8.146 8.057 0.089 RESID 72 (T): N 117.494 117.494 116.631 0.863 RESID 72 (T): HA 4.019 4.019 4.184 -0.165 RESID 72 (T): C 176.789 176.789 176.755 0.034 RESID 72 (T): CA 66.589 66.589 66.671 -0.082 RESID 72 (T): CB 69.068 69.068 68.522 0.546 RESID 72 (T): H 7.792 7.792 8.030 -0.238 RESID 73 (I): N 121.364 121.364 121.221 0.143 RESID 73 (I): HA 3.542 3.542 3.539 0.003 RESID 73 (I): C 176.938 176.938 177.499 -0.561 RESID 73 (I): CA 61.390 61.390 64.570 -3.180 RESID 73 (I): CB 37.143 37.143 37.124 0.019 RESID 73 (I): H 8.314 8.314 8.524 -0.210 RESID 74 (N): N 115.739 115.739 118.652 -2.913 RESID 74 (N): HA 4.052 4.052 4.386 -0.334 RESID 74 (N): C 178.253 178.253 177.484 0.769 RESID 74 (N): CA 56.631 56.631 57.072 -0.441 RESID 74 (N): CB 37.802 37.802 38.852 -1.050 RESID 74 (N): H 8.521 8.521 8.334 0.187 RESID 75 (E): N 121.972 121.972 119.558 2.414 RESID 75 (E): HA 4.088 4.088 4.000 0.088 RESID 75 (E): C 178.724 178.724 178.726 -0.002 RESID 75 (E): CA 59.110 59.110 59.413 -0.303 RESID 75 (E): CB 28.586 28.586 29.261 -0.675 RESID 75 (E): H 7.860 7.860 8.262 -0.402 RESID 76 (E): N 121.051 121.051 119.734 1.317 RESID 76 (E): HA 4.504 4.504 4.011 0.493 RESID 76 (E): C 178.600 178.600 178.536 0.064 RESID 76 (E): CA 57.806 57.806 58.661 -0.855 RESID 76 (E): CB 30.272 30.272 28.551 1.721 RESID 76 (E): H 8.291 8.291 7.834 0.457 RESID 77 (A): N 122.614 122.614 121.185 1.429 RESID 77 (A): HA 3.822 3.822 4.211 -0.389 RESID 77 (A): C 178.724 178.724 179.642 -0.918 RESID 77 (A): CA 53.702 53.702 54.809 -1.107 RESID 77 (A): CB 16.799 16.799 18.269 -1.470 RESID 77 (A): H 8.253 8.253 7.822 0.431 RESID 78 (A): N 118.900 118.900 121.439 -2.539 RESID 78 (A): HA 4.275 4.275 4.061 0.214 RESID 78 (A): C 180.585 180.585 179.692 0.893 RESID 78 (A): CA 53.838 53.838 55.165 -1.327 RESID 78 (A): CB 18.556 18.556 18.427 0.129 RESID 78 (A): H 7.579 7.579 8.144 -0.565 RESID 79 (E): N 122.416 122.416 118.389 4.027 RESID 79 (E): HA 4.119 4.119 4.050 0.069 RESID 79 (E): C 176.268 176.268 178.593 -2.325 RESID 79 (E): CA 58.524 58.524 58.740 -0.216 RESID 79 (E): CB 28.650 28.650 29.302 -0.652 RESID 79 (E): H 7.879 7.879 8.121 -0.242 RESID 80 (W): N 122.416 122.416 123.348 -0.932 RESID 80 (W): HA 4.184 4.184 4.348 -0.164 RESID 80 (W): C 179.517 179.517 177.453 2.064 RESID 80 (W): CA 61.160 61.160 60.876 0.284 RESID 80 (W): H 8.279 8.279 8.188 0.091 RESID 81 (D): N 119.489 119.489 119.913 -0.424 RESID 81 (D): HA 4.385 4.385 4.360 0.025 RESID 81 (D): C 178.774 178.774 177.642 1.132 RESID 81 (D): CA 57.059 57.059 57.131 -0.072 RESID 81 (D): CB 40.230 40.230 41.255 -1.025 RESID 81 (D): H 8.140 8.140 8.357 -0.217 RESID 82 (R): N 119.252 119.252 119.161 0.091 RESID 82 (R): HA 3.986 3.986 4.157 -0.171 RESID 82 (R): C 178.005 178.005 177.919 0.086 RESID 82 (R): CA 58.817 58.817 58.655 0.162 RESID 82 (R): CB 30.407 30.407 30.328 0.079 RESID 82 (R): H 7.836 7.836 7.621 0.215 RESID 83 (L): N 118.239 118.239 115.992 2.247 RESID 83 (L): HA 3.903 3.903 4.315 -0.412 RESID 83 (L): C 175.723 175.723 177.120 -1.397 RESID 83 (L): CA 55.461 55.461 56.703 -1.242 RESID 83 (L): CB 42.122 42.122 42.664 -0.542 RESID 83 (L): H 7.548 7.548 7.737 -0.189 RESID 84 (H): N 117.143 117.143 119.053 -1.910 RESID 84 (H): HA 4.717 4.717 4.787 -0.070 RESID 84 (H): CA 52.666 52.666 52.258 0.409 RESID 84 (H): CB 26.737 26.737 29.046 -2.309 RESID 84 (H): H 7.790 7.790 7.788 0.002 RESID 85 (P): HA 4.484 4.484 4.490 -0.006 RESID 85 (P): C 177.385 177.385 176.120 1.265 RESID 85 (P): CA 63.082 63.082 63.082 0.000 RESID 85 (P): CB 31.427 31.427 30.591 0.836 RESID 86 (V): N 120.114 120.114 122.355 -2.241 RESID 86 (V): HA 3.979 3.979 4.430 -0.451 RESID 86 (V): C 176.194 176.194 174.551 1.643 RESID 86 (V): CA 61.745 61.745 61.952 -0.207 RESID 86 (V): CB 32.164 32.164 32.779 -0.615 RESID 86 (V): H 8.153 8.153 7.928 0.225 RESID 87 (H): N 124.489 124.489 125.462 -0.973 RESID 87 (H): HA 4.584 4.584 4.799 -0.215 RESID 87 (H): C 174.110 174.110 173.707 0.403 RESID 87 (H): CA 55.009 55.009 55.602 -0.593 RESID 87 (H): CB 28.357 28.357 32.775 -4.418 RESID 87 (H): H 8.904 8.904 8.390 0.514 RESID 88 (A): N 126.988 126.988 126.955 0.033 RESID 88 (A): HA 4.302 4.302 4.573 -0.271 RESID 88 (A): C 177.360 177.360 175.845 1.515 RESID 88 (A): CA 51.202 51.202 51.261 -0.059 RESID 88 (A): CB 18.399 18.399 20.527 -2.128 RESID 88 (A): H 8.474 8.474 8.348 0.126 RESID 89 (G): N 108.584 108.584 106.546 2.038 RESID 89 (G): CA 44.323 44.323 45.380 -1.057 RESID 89 (G): H 8.023 8.023 8.302 -0.279 RESID 90 (P): HA 4.491 4.491 4.450 0.041 RESID 90 (P): C 176.616 176.616 176.320 0.296 RESID 90 (P): CA 62.917 62.917 62.766 0.151 RESID 90 (P): CB 32.164 32.164 32.128 0.036 RESID 91 (I): N 121.361 121.361 123.111 -1.750 RESID 91 (I): HA 4.163 4.163 4.015 0.148 RESID 91 (I): C 175.624 175.624 176.097 -0.473 RESID 91 (I): CA 59.402 59.402 61.139 -1.737 RESID 91 (I): CB 38.608 38.608 37.931 0.677 RESID 91 (I): H 8.171 8.171 8.379 -0.208 RESID 92 (A): N 130.113 130.113 133.310 -3.197 RESID 92 (A): HA 4.451 4.451 4.864 -0.413 RESID 92 (A): CA 50.773 50.773 49.587 1.186 RESID 92 (A): CB 16.349 16.349 19.269 -2.920 RESID 92 (A): H 8.306 8.306 8.537 -0.231 RESID 93 (P): HA 4.366 4.366 4.415 -0.049 RESID 93 (P): C 178.055 178.055 177.229 0.826 RESID 93 (P): CA 63.503 63.503 64.077 -0.574 RESID 93 (P): CB 30.407 30.407 30.834 -0.427 RESID 94 (G): N 111.052 111.052 113.509 -2.457 RESID 94 (G): C 174.036 174.036 173.745 0.291 RESID 94 (G): CA 45.051 45.051 44.835 0.216 RESID 94 (G): H 8.653 8.653 8.806 -0.153 RESID 95 (Q): N 119.177 119.177 121.105 -1.928 RESID 95 (Q): HA 4.484 4.484 4.682 -0.198 RESID 95 (Q): C 175.003 175.003 174.934 0.069 RESID 95 (Q): CA 54.289 54.289 54.436 -0.147 RESID 95 (Q): CB 27.929 27.929 30.391 -2.462 RESID 95 (Q): H 7.775 7.775 7.819 -0.044 RESID 96 (M): N 120.427 120.427 122.115 -1.688 RESID 96 (M): HA 4.368 4.368 4.333 0.035 RESID 96 (M): C 175.946 175.946 176.627 -0.681 RESID 96 (M): CA 54.289 54.289 56.032 -1.743 RESID 96 (M): CB 34.372 34.372 33.367 1.004 RESID 96 (M): H 8.408 8.408 8.832 -0.424 RESID 97 (R): N 122.926 122.926 120.451 2.475 RESID 97 (R): HA 4.456 4.456 4.276 0.180 RESID 97 (R): C 174.706 174.706 174.459 0.247 RESID 97 (R): CA 54.645 54.645 55.727 -1.082 RESID 97 (R): CB 30.272 30.272 31.217 -0.945 RESID 97 (R): H 8.694 8.694 8.377 0.317 RESID 98 (E): N 123.119 123.119 119.212 3.907 RESID 98 (E): HA 4.336 4.336 4.798 -0.462 RESID 98 (E): CA 53.838 53.838 52.647 1.191 RESID 98 (E): CB 29.082 29.082 30.796 -1.714 RESID 98 (E): H 8.695 8.695 8.535 0.160 RESID 99 (P): HA 4.190 4.190 4.505 -0.315 RESID 99 (P): C 177.186 177.186 176.286 0.900 RESID 99 (P): CA 62.489 62.489 62.663 -0.174 RESID 99 (P): CB 33.772 33.772 32.711 1.061 RESID 100 (R): N 121.713 121.713 119.390 2.323 RESID 100 (R): HA 4.725 4.725 4.651 0.074 RESID 100 (R): CA 52.959 52.959 54.654 -1.695 RESID 100 (R): CB 28.514 28.514 33.273 -4.759 RESID 100 (R): H 9.784 9.784 8.360 1.424 RESID 101 (G): N 117.130 117.130 109.074 8.056 RESID 101 (G): C 175.896 175.896 176.406 -0.510 RESID 101 (G): CA 48.427 48.427 47.592 0.835 RESID 101 (G): H 7.330 7.330 8.978 -1.648 RESID 102 (S): N 114.490 114.490 115.006 -0.516 RESID 102 (S): HA 4.117 4.117 4.214 -0.097 RESID 102 (S): C 176.715 176.715 175.889 0.826 RESID 102 (S): CA 60.867 60.867 60.759 0.108 RESID 102 (S): CB 62.489 62.489 63.171 -0.682 RESID 102 (S): H 9.209 9.209 8.335 0.874 RESID 103 (D): N 122.768 122.768 121.719 1.049 RESID 103 (D): HA 4.351 4.351 4.582 -0.231 RESID 103 (D): C 179.667 179.667 178.995 0.672 RESID 103 (D): CA 56.634 56.634 56.711 -0.076 RESID 103 (D): CB 35.530 35.530 41.085 -5.555 RESID 103 (D): H 7.060 7.060 7.874 -0.814 RESID 104 (I): N 124.176 124.176 120.434 3.742 RESID 104 (I): HA 2.989 2.989 3.678 -0.689 RESID 104 (I): C 172.498 172.498 176.105 -3.607 RESID 104 (I): CA 63.439 63.439 64.559 -1.121 RESID 104 (I): CB 39.544 39.544 37.766 1.778 RESID 104 (I): H 7.218 7.218 8.015 -0.797 RESID 105 (A): N 111.869 111.869 118.018 -6.149 RESID 105 (A): HA 2.258 2.258 3.606 -1.348 RESID 105 (A): C 177.112 177.112 177.392 -0.280 RESID 105 (A): CA 49.599 49.599 51.599 -2.000 RESID 105 (A): CB 17.227 17.227 20.097 -2.870 RESID 105 (A): H 6.879 6.879 7.324 -0.445 RESID 106 (G): N 101.366 101.366 106.988 -5.622 RESID 106 (G): C 173.614 173.614 174.807 -1.193 RESID 106 (G): H 6.865 6.865 7.676 -0.811 RESID 107 (T): N 112.924 112.924 114.030 -1.106 RESID 107 (T): HA 4.634 4.634 4.331 0.303 RESID 107 (T): C 176.913 176.913 175.524 1.389 RESID 107 (T): CA 63.210 63.210 64.546 -1.337 RESID 107 (T): CB 69.360 69.360 69.776 -0.416 RESID 107 (T): H 8.137 8.137 7.887 0.250 RESID 108 (T): N 105.428 105.428 114.706 -9.278 RESID 108 (T): HA 4.549 4.549 4.408 0.141 RESID 108 (T): C 173.068 173.068 173.325 -0.257 RESID 108 (T): CA 60.574 60.574 62.123 -1.549 RESID 108 (T): CB 68.775 68.775 69.407 -0.632 RESID 108 (T): H 7.045 7.045 8.227 -1.182 RESID 109 (S): N 111.365 111.365 115.943 -4.578 RESID 109 (S): HA 5.165 5.165 4.937 0.228 RESID 109 (S): C 173.962 173.962 173.916 0.046 RESID 109 (S): CA 53.252 53.252 57.009 -3.757 RESID 109 (S): CB 66.139 66.139 65.250 0.889 RESID 109 (S): H 7.040 7.040 7.562 -0.522 RESID 110 (T): N 112.221 112.221 116.229 -4.008 RESID 110 (T): HA 4.592 4.592 4.601 -0.009 RESID 110 (T): C 175.698 175.698 175.946 -0.248 RESID 110 (T): CA 59.110 59.110 60.149 -1.039 RESID 110 (T): CB 70.104 70.104 70.376 -0.272 RESID 110 (T): H 8.663 8.663 8.169 0.494 RESID 111 (L): N 121.676 121.676 122.532 -0.856 RESID 111 (L): HA 4.009 4.009 3.942 0.067 RESID 111 (L): C 177.881 177.881 179.275 -1.394 RESID 111 (L): CA 57.938 57.938 59.008 -1.069 RESID 111 (L): CB 40.591 40.591 41.573 -0.982 RESID 111 (L): H 8.697 8.697 8.462 0.235 RESID 112 (Q): N 114.490 114.490 118.506 -4.016 RESID 112 (Q): HA 3.853 3.853 3.984 -0.131 RESID 112 (Q): C 179.394 179.394 178.331 1.063 RESID 112 (Q): CA 59.565 59.565 59.428 0.137 RESID 112 (Q): CB 27.910 27.910 28.123 -0.213 RESID 112 (Q): H 8.089 8.089 8.785 -0.696 RESID 113 (E): N 119.877 119.877 119.397 0.480 RESID 113 (E): HA 3.323 3.323 3.975 -0.652 RESID 113 (E): C 177.059 177.059 179.094 -2.035 RESID 113 (E): H 7.680 7.680 7.719 -0.039 RESID 114 (Q): N 116.439 116.439 119.068 -2.629 RESID 114 (Q): HA 4.207 4.207 4.014 0.193 RESID 114 (Q): C 178.749 178.749 178.496 0.253 RESID 114 (Q): CA 58.974 58.974 59.565 -0.591 RESID 114 (Q): CB 29.528 29.528 28.802 0.726 RESID 114 (Q): H 7.804 7.804 8.537 -0.733 RESID 115 (I): N 117.302 117.302 119.257 -1.955 RESID 115 (I): HA 3.919 3.919 3.913 0.005 RESID 115 (I): C 179.468 179.468 178.353 1.115 RESID 115 (I): CA 62.489 62.489 63.961 -1.472 RESID 115 (I): CB 37.729 37.729 37.187 0.542 RESID 115 (I): H 8.498 8.498 8.600 -0.102 RESID 116 (G): N 119.604 119.604 107.759 11.845 RESID 116 (G): C 175.946 175.946 175.522 0.424 RESID 116 (G): CA 48.430 48.430 46.919 1.511 RESID 116 (G): H 8.169 8.169 8.220 -0.051 RESID 117 (W): N 121.361 121.361 122.586 -1.225 RESID 117 (W): HA 4.435 4.435 4.588 -0.153 RESID 117 (W): C 178.848 178.848 178.610 0.238 RESID 117 (W): CA 62.496 62.496 58.647 3.849 RESID 117 (W): CB 27.323 27.323 29.925 -2.602 RESID 117 (W): H 8.273 8.273 7.889 0.384 RESID 118 (M): N 116.439 116.439 119.262 -2.823 RESID 118 (M): HA 4.051 4.051 3.943 0.108 RESID 118 (M): C 177.286 177.286 177.851 -0.565 RESID 118 (M): CA 59.565 59.565 59.111 0.454 RESID 118 (M): CB 29.668 29.668 32.171 -2.503 RESID 118 (M): H 8.514 8.514 8.261 0.253 RESID 119 (T): N 103.866 103.866 111.043 -7.177 RESID 119 (T): HA 4.616 4.616 4.240 0.376 RESID 119 (T): C 173.565 173.565 174.627 -1.062 RESID 119 (T): CA 60.574 60.574 63.230 -2.655 RESID 119 (T): CB 69.946 69.946 69.087 0.859 RESID 119 (T): H 7.817 7.817 7.809 0.008 RESID 120 (H): N 123.205 123.205 118.601 4.604 RESID 120 (H): HA 4.285 4.285 4.646 -0.361 RESID 120 (H): C 171.878 171.878 173.596 -1.718 RESID 120 (H): CA 56.634 56.634 54.626 2.008 RESID 120 (H): H 7.052 7.052 7.603 -0.551 RESID 121 (N): N 119.955 119.955 119.374 0.581 RESID 121 (N): HA 5.079 5.079 4.928 0.151 RESID 121 (N): CA 48.859 48.859 51.524 -2.665 RESID 121 (N): CB 39.193 39.193 39.089 0.104 RESID 121 (N): H 7.538 7.538 8.590 -1.052 RESID 122 (P): CB 33.096 33.096 31.076 2.019 RESID 123 (P): HA 4.539 4.539 4.322 0.217 RESID 123 (P): C 176.070 176.070 175.508 0.562 RESID 123 (P): CA 63.668 63.668 63.252 0.416 RESID 123 (P): CB 31.427 31.427 30.845 0.582 RESID 124 (I): N 122.416 122.416 125.241 -2.825 RESID 124 (I): HA 4.185 4.185 4.336 -0.151 RESID 124 (I): CA 59.110 59.110 57.586 1.524 RESID 124 (I): CB 39.193 39.193 38.062 1.131 RESID 124 (I): H 8.276 8.276 7.324 0.952 RESID 125 (P): HA 4.335 4.335 4.409 -0.074 RESID 125 (P): C 176.614 176.614 177.345 -0.731 RESID 125 (P): CA 61.910 61.910 62.214 -0.304 RESID 125 (P): CB 34.358 34.358 31.970 2.388 RESID 126 (V): N 115.115 115.115 119.748 -4.633 RESID 126 (V): HA 3.492 3.492 4.026 -0.534 RESID 126 (V): C 176.393 176.393 177.218 -0.825 RESID 126 (V): CA 64.246 64.246 64.026 0.220 RESID 126 (V): CB 29.668 29.668 31.605 -1.937 RESID 126 (V): H 8.987 8.987 8.246 0.741 RESID 127 (G): N 106.990 106.990 108.470 -1.480 RESID 127 (G): CA 46.516 46.516 46.771 -0.255 RESID 127 (G): H 7.916 7.916 8.182 -0.266 RESID 128 (E): N 121.676 121.676 122.728 -1.052 RESID 128 (E): HA 4.002 4.002 3.966 0.036 RESID 128 (E): C 179.444 179.444 178.535 0.909 RESID 128 (E): CA 58.817 58.817 59.241 -0.424 RESID 128 (E): CB 29.082 29.082 29.142 -0.059 RESID 128 (E): H 7.403 7.403 8.816 -1.413 RESID 129 (I): N 121.010 121.010 115.822 5.188 RESID 129 (I): HA 3.188 3.188 3.346 -0.158 RESID 129 (I): C 175.971 175.971 177.130 -1.159 RESID 129 (I): CA 65.846 65.846 63.750 2.096 RESID 129 (I): CB 39.058 39.058 37.021 2.037 RESID 129 (I): H 8.152 8.152 7.180 0.972 RESID 130 (Y): N 116.364 116.364 121.595 -5.231 RESID 130 (Y): HA 3.623 3.623 4.116 -0.493 RESID 130 (Y): C 178.526 178.526 177.543 0.983 RESID 130 (Y): H 7.470 7.470 7.461 0.009 RESID 131 (K): N 116.791 116.791 119.411 -2.620 RESID 131 (K): HA 3.678 3.678 3.912 -0.234 RESID 131 (K): C 177.608 177.608 178.711 -1.103 RESID 131 (K): CA 60.731 60.731 59.136 1.595 RESID 131 (K): CB 31.871 31.871 32.100 -0.229 RESID 131 (K): H 7.896 7.896 8.634 -0.738 RESID 132 (R): N 117.302 117.302 120.932 -3.630 RESID 132 (R): HA 4.102 4.102 4.019 0.083 RESID 132 (R): CA 58.388 58.388 59.535 -1.147 RESID 132 (R): CB 28.943 28.943 29.865 -0.922 RESID 132 (R): H 7.443 7.443 7.564 -0.121 RESID 133 (W): N 121.361 121.361 118.222 3.139 RESID 133 (W): HA 4.670 4.670 4.541 0.129 RESID 133 (W): C 178.129 178.129 178.895 -0.766 RESID 133 (W): CA 59.110 59.110 58.849 0.262 RESID 133 (W): CB 27.929 27.929 28.725 -0.796 RESID 133 (W): H 8.062 8.062 7.837 0.225 RESID 134 (I): N 119.252 119.252 119.594 -0.342 RESID 134 (I): HA 3.542 3.542 3.423 0.119 RESID 134 (I): C 178.129 178.129 177.922 0.207 RESID 134 (I): CA 65.553 65.553 65.883 -0.330 RESID 134 (I): CB 37.875 37.875 37.532 0.343 RESID 134 (I): H 8.416 8.416 7.917 0.499 RESID 135 (I): N 121.051 121.051 119.536 1.515 RESID 135 (I): HA 3.471 3.471 3.717 -0.246 RESID 135 (I): C 178.625 178.625 178.427 0.198 RESID 135 (I): CA 65.418 65.418 64.070 1.347 RESID 135 (I): CB 38.472 38.472 36.719 1.753 RESID 135 (I): H 8.681 8.681 7.901 0.780 RESID 136 (L): N 121.715 121.715 121.018 0.697 RESID 136 (L): HA 4.254 4.254 3.964 0.290 RESID 136 (L): C 180.560 180.560 179.119 1.441 RESID 136 (L): CA 58.817 58.817 58.777 0.040 RESID 136 (L): CB 41.244 41.244 41.560 -0.316 RESID 136 (L): H 8.291 8.291 8.323 -0.032 RESID 137 (G): N 107.650 107.650 106.594 1.056 RESID 137 (G): C 175.351 175.351 175.949 -0.598 RESID 137 (G): CA 44.916 44.916 47.198 -2.282 RESID 137 (G): H 8.020 8.020 8.159 -0.139 RESID 138 (L): N 121.051 121.051 122.040 -0.989 RESID 138 (L): HA 3.936 3.936 3.789 0.147 RESID 138 (L): C 178.699 178.699 179.061 -0.362 RESID 138 (L): CA 58.974 58.974 58.313 0.661 RESID 138 (L): CB 41.355 41.355 41.483 -0.128 RESID 138 (L): H 9.388 9.388 8.116 1.272 RESID 139 (N): N 115.739 115.739 116.882 -1.143 RESID 139 (N): HA 4.372 4.372 4.387 -0.015 RESID 139 (N): C 177.583 177.583 177.374 0.209 RESID 139 (N): CA 57.645 57.645 56.204 1.441 RESID 139 (N): CB 38.388 38.388 38.210 0.178 RESID 139 (N): H 8.476 8.476 8.425 0.051 RESID 140 (K): N 119.252 119.252 120.553 -1.301 RESID 140 (K): HA 4.096 4.096 4.054 0.042 RESID 140 (K): C 177.558 177.558 178.995 -1.437 RESID 140 (K): CA 59.565 59.565 59.410 0.155 RESID 140 (K): CB 32.599 32.599 32.574 0.025 RESID 140 (K): H 7.523 7.523 7.522 0.001 RESID 141 (I): N 120.307 120.307 120.302 0.005 RESID 141 (I): HA 3.753 3.753 3.628 0.125 RESID 141 (I): C 178.055 178.055 177.893 0.162 RESID 141 (I): CA 65.854 65.854 65.363 0.491 RESID 141 (I): CB 37.887 37.887 37.941 -0.053 RESID 141 (I): H 7.690 7.690 8.558 -0.868 RESID 142 (V): N 118.900 118.900 118.997 -0.097 RESID 142 (V): HA 3.964 3.964 3.081 0.883 RESID 142 (V): C 178.179 178.179 177.459 0.720 RESID 142 (V): CA 64.862 64.862 65.752 -0.890 RESID 142 (V): CB 31.579 31.579 31.461 0.118 RESID 142 (V): H 8.565 8.565 8.062 0.503 RESID 143 (R): N 117.846 117.846 118.937 -1.091 RESID 143 (R): HA 4.133 4.133 4.201 -0.068 RESID 143 (R): C 178.699 178.699 178.029 0.670 RESID 143 (R): CA 58.393 58.393 58.260 0.133 RESID 143 (R): H 7.442 7.442 7.662 -0.220 RESID 144 (M): N 117.846 117.846 116.413 1.433 RESID 144 (M): HA 4.177 4.177 4.111 0.066 RESID 144 (M): C 176.715 176.715 177.020 -0.305 RESID 144 (M): CA 57.059 57.059 57.833 -0.774 RESID 144 (M): CB 32.599 32.599 33.030 -0.431 RESID 144 (M): H 7.772 7.772 7.433 0.339 RESID 145 (Y): N 116.989 116.989 108.888 8.101 RESID 145 (Y): HA 4.567 4.567 4.734 -0.167 RESID 145 (Y): C 175.673 175.673 175.649 0.024 RESID 145 (Y): CA 57.806 57.806 55.485 2.321 RESID 145 (Y): CB 38.461 38.461 39.181 -0.720 RESID 145 (Y): H 7.903 7.903 6.713 1.190 RESID 146 (S): N 117.315 117.315 116.587 0.728 RESID 146 (S): HA 4.753 4.753 5.022 -0.269 RESID 146 (S): CA 55.888 55.888 54.929 0.959 RESID 146 (S): CB 63.503 63.503 63.859 -0.357 RESID 146 (S): H 7.782 7.782 7.642 0.140 RESID 147 (P): HA 4.112 4.112 4.509 -0.397 RESID 147 (P): C 177.360 177.360 177.328 0.032 RESID 147 (P): CA 62.489 62.489 64.948 -2.459 RESID 147 (P): CB 31.142 31.142 32.122 -0.980 RESID 148 (T): N 114.330 114.330 105.468 8.862 RESID 148 (T): HA 4.215 4.215 4.442 -0.227 RESID 148 (T): C 174.234 174.234 175.059 -0.825 RESID 148 (T): CA 61.910 61.910 62.200 -0.290 RESID 148 (T): CB 68.944 68.944 69.802 -0.858 RESID 148 (T): H 8.090 8.090 8.074 0.016 RESID 149 (S): N 116.989 116.989 117.222 -0.233 RESID 149 (S): HA 4.455 4.455 4.398 0.057 RESID 149 (S): C 178.575 178.575 176.513 2.062 RESID 149 (S): CA 57.499 57.499 59.662 -2.163 RESID 149 (S): CB 64.089 64.089 63.142 0.947 RESID 149 (S): H 8.250 8.250 7.851 0.399 RESID 150 (I): N 122.301 122.301 121.651 0.650 RESID 150 (I): HA 4.074 4.074 3.754 0.320 RESID 150 (I): C 178.451 178.451 178.054 0.397 RESID 150 (I): CA 60.867 60.867 64.320 -3.453 RESID 150 (I): CB 40.220 40.220 37.085 3.135 RESID 150 (I): H 7.877 7.877 8.485 -0.608 RESID 151 (L): N 118.864 118.864 118.130 0.734 RESID 151 (L): HA 3.853 3.853 4.308 -0.455 RESID 151 (L): C 177.608 177.608 177.470 0.138 RESID 151 (L): CA 57.217 57.217 57.302 -0.085 RESID 151 (L): CB 40.788 40.788 41.258 -0.471 RESID 151 (L): H 7.544 7.544 7.887 -0.343 RESID 152 (D): N 115.736 115.736 119.612 -3.876 RESID 152 (D): HA 4.624 4.624 4.629 -0.005 RESID 152 (D): C 175.772 175.772 176.151 -0.379 RESID 152 (D): CA 53.252 53.252 56.634 -3.382 RESID 152 (D): CB 40.410 40.410 41.812 -1.402 RESID 152 (D): H 7.610 7.610 8.116 -0.506 RESID 153 (I): N 121.699 121.699 121.394 0.305 RESID 153 (I): HA 4.151 4.151 4.324 -0.173 RESID 153 (I): C 173.713 173.713 174.706 -0.993 RESID 153 (I): CA 59.402 59.402 60.851 -1.449 RESID 153 (I): CB 35.093 35.093 37.293 -2.200 RESID 153 (I): H 7.406 7.406 7.479 -0.073 RESID 154 (R): N 124.877 124.877 126.210 -1.333 RESID 154 (R): HA 4.750 4.750 4.884 -0.134 RESID 154 (R): C 175.723 175.723 175.196 0.527 RESID 154 (R): CA 53.838 53.838 53.297 0.541 RESID 154 (R): CB 30.272 30.272 32.212 -1.940 RESID 154 (R): H 8.193 8.193 7.890 0.303 RESID 155 (Q): N 126.363 126.363 120.530 5.833 RESID 155 (Q): HA 3.720 3.720 4.035 -0.315 RESID 155 (Q): C 177.037 177.037 175.093 1.944 RESID 155 (Q): CA 54.875 54.875 55.040 -0.165 RESID 155 (Q): CB 26.151 26.151 29.561 -3.409 RESID 155 (Q): H 7.647 7.647 7.881 -0.234 RESID 156 (G): N 116.439 116.439 108.519 7.920 RESID 156 (G): CA 44.465 44.465 43.088 1.377 RESID 156 (G): H 9.772 9.772 8.212 1.560 RESID 157 (P): HA 4.372 4.372 4.413 -0.041 RESID 157 (P): C 178.551 178.551 176.806 1.745 RESID 157 (P): CA 64.832 64.832 64.084 0.748 RESID 157 (P): CB 30.857 30.857 32.016 -1.159 RESID 158 (K): N 116.364 116.364 118.613 -2.249 RESID 158 (K): HA 4.277 4.277 4.395 -0.118 RESID 158 (K): C 175.499 175.499 176.308 -0.809 RESID 158 (K): CA 54.423 54.423 56.510 -2.087 RESID 158 (K): CB 31.427 31.427 32.984 -1.557 RESID 158 (K): H 8.511 8.511 8.414 0.097 RESID 159 (E): N 125.580 125.580 120.018 5.562 RESID 159 (E): HA 4.537 4.537 4.651 -0.114 RESID 159 (E): CA 54.874 54.874 53.288 1.586 RESID 159 (E): CB 30.993 30.993 29.697 1.296 RESID 159 (E): H 6.922 6.922 7.770 -0.848 RESID 160 (P): HA 4.556 4.556 4.549 0.007 RESID 160 (P): C 177.410 177.410 176.792 0.618 RESID 161 (F): N 128.041 128.041 126.966 1.075 RESID 161 (F): HA 4.381 4.381 4.361 0.020 RESID 161 (F): C 176.740 176.740 176.911 -0.171 RESID 161 (F): CA 61.910 61.910 60.863 1.047 RESID 161 (F): CB 38.608 38.608 39.608 -1.000 RESID 161 (F): H 9.424 9.424 8.849 0.575 RESID 162 (R): N 115.115 115.115 119.981 -4.866 RESID 162 (R): HA 3.711 3.711 3.953 -0.242 RESID 162 (R): C 177.162 177.162 178.125 -0.963 RESID 162 (R): CA 59.695 59.695 58.948 0.747 RESID 162 (R): CB 29.646 29.646 29.297 0.350 RESID 162 (R): H 8.989 8.989 8.611 0.378 RESID 163 (D): N 118.239 118.239 117.381 0.858 RESID 163 (D): HA 4.302 4.302 4.500 -0.198 RESID 163 (D): C 178.055 178.055 177.834 0.221 RESID 163 (D): CA 56.474 56.474 56.841 -0.367 RESID 163 (D): CB 39.644 39.644 40.838 -1.194 RESID 163 (D): H 6.863 6.863 8.296 -1.433 RESID 164 (Y): N 124.174 124.174 121.556 2.618 RESID 164 (Y): HA 4.455 4.455 4.112 0.343 RESID 164 (Y): C 177.459 177.459 177.222 0.237 RESID 164 (Y): CA 57.217 57.217 61.194 -3.977 RESID 164 (Y): CB 37.729 37.729 38.464 -0.735 RESID 164 (Y): H 7.469 7.469 8.029 -0.560 RESID 165 (V): N 119.955 119.955 118.171 1.784 RESID 165 (V): HA 2.690 2.690 3.020 -0.330 RESID 165 (V): C 177.658 177.658 176.921 0.737 RESID 165 (V): CA 66.013 66.013 64.981 1.032 RESID 165 (V): CB 30.857 30.857 30.929 -0.072 RESID 165 (V): H 8.153 8.153 7.808 0.345 RESID 166 (D): N 117.302 117.302 119.582 -2.280 RESID 166 (D): HA 4.389 4.389 3.892 0.497 RESID 166 (D): C 176.219 176.219 177.963 -1.744 RESID 166 (D): CA 57.220 57.220 57.124 0.096 RESID 166 (D): CB 40.220 40.220 40.799 -0.579 RESID 166 (D): H 7.444 7.444 7.382 0.062 RESID 167 (R): N 119.489 119.489 118.144 1.345 RESID 167 (R): HA 4.114 4.114 3.949 0.165 RESID 167 (R): C 176.293 176.293 178.279 -1.986 RESID 167 (R): CA 59.402 59.402 57.419 1.982 RESID 167 (R): CB 30.114 30.114 29.436 0.678 RESID 167 (R): H 7.845 7.845 7.447 0.398 RESID 168 (F): N 123.864 123.864 122.723 1.141 RESID 168 (F): HA 3.804 3.804 3.892 -0.088 RESID 168 (F): C 177.087 177.087 176.635 0.452 RESID 168 (F): CA 61.453 61.453 62.008 -0.555 RESID 168 (F): CB 36.715 36.715 38.545 -1.830 RESID 168 (F): H 8.912 8.912 7.586 1.326 RESID 169 (Y): N 116.052 116.052 116.031 0.021 RESID 169 (Y): HA 4.033 4.033 4.305 -0.272 RESID 169 (Y): C 175.673 175.673 177.557 -1.884 RESID 169 (Y): CA 61.317 61.317 58.157 3.160 RESID 169 (Y): CB 36.703 36.703 36.991 -0.288 RESID 169 (Y): H 8.517 8.517 7.777 0.740 RESID 170 (K): N 121.676 121.676 120.708 0.968 RESID 170 (K): HA 3.978 3.978 4.074 -0.096 RESID 170 (K): C 176.219 176.219 178.719 -2.500 RESID 170 (K): CA 59.695 59.695 59.705 -0.010 RESID 170 (K): CB 31.871 31.871 32.013 -0.142 RESID 170 (K): H 8.295 8.295 7.022 1.273 RESID 171 (T): N 116.791 116.791 115.711 1.080 RESID 171 (T): HA 3.951 3.951 4.073 -0.122 RESID 171 (T): C 179.096 179.096 176.424 2.672 RESID 171 (T): CA 66.432 66.432 66.190 0.242 RESID 171 (T): CB 67.896 67.896 68.586 -0.690 RESID 171 (T): H 7.607 7.607 7.780 -0.173 RESID 172 (L): N 122.768 122.768 121.401 1.367 RESID 172 (L): HA 3.820 3.820 4.213 -0.393 RESID 172 (L): C 176.913 176.913 178.371 -1.458 RESID 172 (L): CA 57.352 57.352 56.536 0.816 RESID 172 (L): CB 41.537 41.537 41.825 -0.288 RESID 172 (L): H 7.874 7.874 7.523 0.351 RESID 173 (R): N 116.663 116.663 118.852 -2.189 RESID 173 (R): HA 4.135 4.135 4.123 0.012 RESID 173 (R): C 178.055 178.055 177.697 0.358 RESID 173 (R): CA 57.645 57.645 58.688 -1.043 RESID 173 (R): CB 29.235 29.235 30.430 -1.195 RESID 173 (R): H 7.899 7.899 7.838 0.061 RESID 174 (A): N 121.051 121.051 120.693 0.358 RESID 174 (A): HA 4.210 4.210 4.139 0.071 RESID 174 (A): C 175.648 175.648 177.482 -1.834 RESID 174 (A): CA 52.959 52.959 53.831 -0.872 RESID 174 (A): CB 17.520 17.520 18.988 -1.468 RESID 174 (A): H 7.520 7.520 7.609 -0.089 RESID 175 (E): N 117.846 117.846 117.397 0.449 RESID 175 (E): HA 4.239 4.239 4.473 -0.234 RESID 175 (E): C 176.765 176.765 175.503 1.262 RESID 175 (E): CA 55.888 55.888 55.290 0.598 RESID 175 (E): CB 29.082 29.082 30.843 -1.761 RESID 175 (E): H 7.782 7.782 7.776 0.006 RESID 176 (Q): N 118.239 118.239 117.675 0.564 RESID 176 (Q): HA 4.163 4.163 4.613 -0.450 RESID 176 (Q): C 178.551 178.551 174.473 4.078 RESID 176 (Q): CA 55.595 55.595 54.625 0.970 RESID 176 (Q): CB 27.982 27.982 30.826 -2.845 RESID 176 (Q): H 8.089 8.089 8.339 -0.250 RESID 177 (A): N 122.768 122.768 123.635 -0.867 RESID 177 (A): HA 4.285 4.285 4.612 -0.327 RESID 177 (A): C 176.616 176.616 176.177 0.439 RESID 177 (A): CA 53.720 53.720 50.981 2.739 RESID 177 (A): CB 17.944 17.944 21.630 -3.686 RESID 177 (A): H 7.859 7.859 8.542 -0.683 RESID 178 (S): N 114.490 114.490 113.830 0.660 RESID 178 (S): HA 4.356 4.356 4.590 -0.234 RESID 178 (S): C 174.706 174.706 174.298 0.408 RESID 178 (S): CA 57.645 57.645 59.078 -1.433 RESID 178 (S): CB 63.796 63.796 63.415 0.381 RESID 178 (S): H 8.086 8.086 8.899 -0.813 RESID 179 (Q): N 120.739 120.739 121.036 -0.297 RESID 179 (Q): HA 4.135 4.135 4.445 -0.310 RESID 179 (Q): C 177.286 177.286 175.362 1.924 RESID 179 (Q): CA 56.474 56.474 55.472 1.002 RESID 179 (Q): CB 28.064 28.064 28.809 -0.745 RESID 179 (Q): H 8.469 8.469 8.055 0.414 RESID 180 (E): N 118.864 118.864 120.752 -1.888 RESID 180 (E): HA 4.199 4.199 4.490 -0.291 RESID 180 (E): C 177.583 177.583 174.418 3.165 RESID 180 (E): CA 57.059 57.059 56.642 0.417 RESID 180 (E): CB 28.650 28.650 30.401 -1.751 RESID 180 (E): H 8.387 8.387 8.276 0.111 RESID 181 (V): N 120.114 120.114 119.790 0.324 RESID 181 (V): HA 3.917 3.917 4.581 -0.664 RESID 181 (V): C 178.228 178.228 175.126 3.102 RESID 181 (V): CA 62.917 62.917 62.142 0.775 RESID 181 (V): CB 31.647 31.647 32.788 -1.141 RESID 181 (V): H 7.685 7.685 8.208 -0.523 RESID 182 (K): N 118.552 118.552 125.084 -6.532 RESID 182 (K): HA 4.129 4.129 4.452 -0.323 RESID 182 (K): C 177.930 177.930 176.480 1.450 RESID 182 (K): CA 56.766 56.766 56.592 0.174 RESID 182 (K): CB 31.579 31.579 33.535 -1.956 RESID 182 (K): H 8.447 8.447 8.457 -0.010 RESID 183 (N): N 118.864 118.864 116.585 2.279 RESID 183 (N): HA 4.670 4.670 4.744 -0.074 RESID 183 (N): C 178.327 178.327 175.641 2.686 RESID 183 (N): CA 53.545 53.545 53.367 0.177 RESID 183 (N): CB 37.729 37.729 39.141 -1.412 RESID 183 (N): H 8.464 8.464 8.032 0.432 RESID 184 (A): N 122.301 122.301 123.181 -0.880 RESID 184 (A): HA 4.187 4.187 4.249 -0.062 RESID 184 (A): C 175.896 175.896 179.003 -3.107 RESID 184 (A): CA 52.666 52.666 53.784 -1.118 RESID 184 (A): CB 17.520 17.520 18.252 -0.732 RESID 184 (A): H 8.087 8.087 8.380 -0.293 RESID 185 (A): N 121.989 121.989 122.416 -0.427 RESID 185 (A): HA 4.295 4.295 4.061 0.234 RESID 185 (A): C 176.070 176.070 179.929 -3.859 RESID 185 (A): CA 52.959 52.959 55.233 -2.275 RESID 185 (A): CB 17.227 17.227 18.410 -1.183 RESID 185 (A): H 8.254 8.254 8.275 -0.021 RESID 186 (T): N 114.177 114.177 113.421 0.756 RESID 186 (T): HA 3.932 3.932 4.332 -0.400 RESID 186 (T): C 180.064 180.064 176.794 3.270 RESID 186 (T): CA 64.246 64.246 66.301 -2.055 RESID 186 (T): CB 68.482 68.482 68.974 -0.492 RESID 186 (T): H 8.093 8.093 7.777 0.316 RESID 187 (E): N 118.864 118.864 121.813 -2.949 RESID 187 (E): HA 4.037 4.037 3.980 0.057 RESID 187 (E): C 177.831 177.831 178.813 -0.982 RESID 187 (E): CA 58.524 58.524 60.242 -1.718 RESID 187 (E): CB 28.064 28.064 29.338 -1.274 RESID 187 (E): H 8.398 8.398 7.866 0.532 RESID 188 (T): N 111.677 111.677 113.849 -2.172 RESID 188 (T): HA 3.956 3.956 4.011 -0.055 RESID 188 (T): C 176.268 176.268 176.832 -0.564 RESID 188 (T): CA 64.381 64.381 66.046 -1.665 RESID 188 (T): CB 68.482 68.482 68.724 -0.242 RESID 188 (T): H 7.636 7.636 8.417 -0.781 RESID 189 (L): N 122.301 122.301 122.468 -0.167 RESID 189 (L): HA 4.105 4.105 4.157 -0.052 RESID 189 (L): C 177.261 177.261 179.139 -1.878 RESID 189 (L): CA 56.766 56.766 58.136 -1.370 RESID 189 (L): CB 41.829 41.829 40.998 0.831 RESID 189 (L): H 7.878 7.878 7.489 0.389 RESID 190 (L): N 119.489 119.489 120.986 -1.497 RESID 190 (L): HA 3.521 3.521 3.069 0.452 RESID 190 (L): C 177.583 177.583 179.145 -1.562 RESID 190 (L): CA 57.220 57.220 57.425 -0.205 RESID 190 (L): CB 41.392 41.392 41.498 -0.106 RESID 190 (L): H 7.512 7.512 8.436 -0.924 RESID 191 (V): N 116.364 116.364 117.757 -1.393 RESID 191 (V): HA 3.604 3.604 3.699 -0.095 RESID 191 (V): C 177.286 177.286 177.783 -0.497 RESID 191 (V): CA 66.013 66.013 65.788 0.225 RESID 191 (V): CB 31.286 31.286 31.368 -0.082 RESID 191 (V): H 7.480 7.480 8.326 -0.846 RESID 192 (Q): N 116.403 116.403 117.123 -0.720 RESID 192 (Q): HA 3.831 3.831 4.175 -0.344 RESID 192 (Q): C 177.534 177.534 178.089 -0.555 RESID 192 (Q): CA 58.974 58.974 58.723 0.251 RESID 192 (Q): CB 30.857 30.857 29.275 1.582 RESID 192 (Q): H 7.765 7.765 8.098 -0.333 RESID 193 (N): N 115.115 115.115 117.342 -2.227 RESID 193 (N): HA 4.827 4.827 4.654 0.173 RESID 193 (N): C 181.379 181.379 174.742 6.637 RESID 193 (N): CA 52.080 52.080 54.115 -2.035 RESID 193 (N): CB 37.729 37.729 38.825 -1.097 RESID 193 (N): H 7.768 7.768 8.218 -0.450 RESID 194 (A): N 124.176 124.176 121.737 2.439 RESID 194 (A): HA 4.270 4.270 4.373 -0.103 RESID 194 (A): C 175.648 175.648 176.008 -0.360 RESID 194 (A): CA 51.202 51.202 51.719 -0.517 RESID 194 (A): CB 18.556 18.556 20.074 -1.518 RESID 194 (A): H 7.217 7.217 7.494 -0.277 RESID 195 (N): N 119.177 119.177 116.967 2.210 RESID 195 (N): HA 4.534 4.534 4.457 0.077 RESID 195 (N): CA 50.909 50.909 51.996 -1.087 RESID 195 (N): CB 34.800 34.800 37.312 -2.511 RESID 195 (N): H 8.992 8.992 8.181 0.811 RESID 196 (P): HA 4.269 4.269 4.354 -0.085 RESID 196 (P): C 178.824 178.824 178.197 0.627 RESID 196 (P): CA 65.553 65.553 65.622 -0.069 RESID 196 (P): CB 31.579 31.579 31.961 -0.382 RESID 197 (D): N 114.802 114.802 119.102 -4.300 RESID 197 (D): HA 4.292 4.292 4.315 -0.023 RESID 197 (D): C 179.022 179.022 177.729 1.293 RESID 197 (D): CA 56.307 56.307 57.252 -0.945 RESID 197 (D): CB 40.806 40.806 39.839 0.967 RESID 197 (D): H 7.623 7.623 8.476 -0.853 RESID 198 (C): N 115.739 115.739 118.228 -2.489 RESID 198 (C): HA 4.243 4.243 3.942 0.301 RESID 198 (C): C 176.343 176.343 176.493 -0.150 RESID 198 (C): CA 62.917 62.917 61.559 1.358 RESID 198 (C): CB 27.323 27.323 27.211 0.112 RESID 198 (C): H 8.469 8.469 8.200 0.269 RESID 199 (K): N 121.051 121.051 120.676 0.375 RESID 199 (K): HA 4.202 4.202 3.849 0.353 RESID 199 (K): C 176.616 176.616 178.330 -1.714 RESID 199 (K): CA 59.560 59.560 59.946 -0.386 RESID 199 (K): CB 31.579 31.579 32.057 -0.478 RESID 199 (K): H 9.401 9.401 7.782 1.619 RESID 200 (T): N 112.302 112.302 115.640 -3.338 RESID 200 (T): HA 3.728 3.728 3.982 -0.254 RESID 200 (T): C 176.318 176.318 176.647 -0.329 RESID 200 (T): CA 66.139 66.139 66.969 -0.830 RESID 200 (T): CB 68.189 68.189 68.678 -0.489 RESID 200 (T): H 7.512 7.512 7.819 -0.307 RESID 201 (I): N 121.676 121.676 120.822 0.854 RESID 201 (I): HA 3.587 3.587 3.778 -0.191 RESID 201 (I): C 177.261 177.261 177.472 -0.211 RESID 201 (I): CA 64.246 64.246 64.210 0.035 RESID 201 (I): CB 37.143 37.143 37.558 -0.415 RESID 201 (I): H 6.704 6.704 7.182 -0.478 RESID 202 (L): N 118.239 118.239 120.977 -2.738 RESID 202 (L): HA 3.682 3.682 3.996 -0.314 RESID 202 (L): C 178.228 178.228 178.582 -0.354 RESID 202 (L): CA 56.766 56.766 57.912 -1.146 RESID 202 (L): CB 41.829 41.829 40.895 0.934 RESID 202 (L): H 8.421 8.421 8.228 0.193 RESID 203 (K): N 118.425 118.425 119.052 -0.627 RESID 203 (K): HA 3.936 3.936 4.031 -0.095 RESID 203 (K): C 178.253 178.253 178.813 -0.560 RESID 203 (K): CA 58.231 58.231 59.238 -1.007 RESID 203 (K): CB 30.993 30.993 32.030 -1.037 RESID 203 (K): H 8.403 8.403 8.170 0.233 RESID 204 (A): N 119.177 119.177 121.455 -2.278 RESID 204 (A): HA 4.181 4.181 4.289 -0.108 RESID 204 (A): C 178.699 178.699 178.810 -0.111 RESID 204 (A): CA 53.116 53.116 53.710 -0.594 RESID 204 (A): CB 17.227 17.227 18.653 -1.426 RESID 204 (A): H 7.061 7.061 7.450 -0.389 RESID 205 (L): N 117.302 117.302 119.163 -1.861 RESID 205 (L): HA 4.094 4.094 4.217 -0.123 RESID 205 (L): C 178.303 178.303 177.341 0.962 RESID 205 (L): CA 56.045 56.045 55.489 0.556 RESID 205 (L): CB 41.392 41.392 42.872 -1.480 RESID 205 (L): H 7.329 7.329 7.618 -0.289 RESID 206 (G): N 103.866 103.866 106.960 -3.094 RESID 206 (G): CA 43.880 43.880 44.100 -0.220 RESID 206 (G): H 7.355 7.355 7.712 -0.357 RESID 207 (P): HA 4.451 4.451 4.437 0.014 RESID 207 (P): C 178.055 178.055 177.759 0.296 RESID 207 (P): CA 62.917 62.917 62.754 0.163 RESID 207 (P): CB 30.700 30.700 32.240 -1.540 RESID 208 (G): N 109.178 109.178 106.645 2.533 RESID 208 (G): CA 44.758 44.758 45.377 -0.619 RESID 208 (G): H 8.684 8.684 8.559 0.125 RESID 209 (A): N 122.926 122.926 121.526 1.400 RESID 209 (A): HA 4.337 4.337 4.194 0.143 RESID 209 (A): C 177.608 177.608 176.975 0.633 RESID 209 (A): CA 52.531 52.531 52.671 -0.140 RESID 209 (A): CB 17.970 17.970 19.734 -1.764 RESID 209 (A): H 7.053 7.053 7.560 -0.507 RESID 210 (T): N 112.615 112.615 116.406 -3.791 RESID 210 (T): HA 4.356 4.356 4.470 -0.114 RESID 210 (T): C 174.904 174.904 176.461 -1.557 RESID 210 (T): CA 59.560 59.560 61.495 -1.935 RESID 210 (T): CB 70.703 70.703 70.749 -0.046 RESID 210 (T): H 8.467 8.467 7.987 0.480 RESID 211 (L): N 121.989 121.989 122.773 -0.784 RESID 211 (L): HA 4.262 4.262 4.059 0.203 RESID 211 (L): C 179.002 179.002 178.148 0.854 RESID 211 (L): CA 57.352 57.352 58.894 -1.542 RESID 211 (L): CB 40.072 40.072 41.620 -1.548 RESID 211 (L): H 8.837 8.837 8.668 0.169 RESID 212 (E): N 117.011 117.011 119.144 -2.133 RESID 212 (E): HA 3.943 3.943 3.935 0.008 RESID 212 (E): C 181.230 181.230 178.828 2.402 RESID 212 (E): CA 59.695 59.695 59.416 0.279 RESID 212 (E): CB 28.357 28.357 28.741 -0.384 RESID 212 (E): H 8.505 8.505 8.375 0.130 RESID 213 (E): N 120.427 120.427 120.696 -0.269 RESID 213 (E): HA 3.874 3.874 4.119 -0.245 RESID 213 (E): C 180.014 180.014 178.886 1.128 RESID 213 (E): CA 58.524 58.524 59.168 -0.644 RESID 213 (E): CB 29.384 29.384 29.338 0.046 RESID 213 (E): H 7.690 7.690 7.497 0.193 RESID 214 (M): N 118.552 118.552 119.038 -0.486 RESID 214 (M): HA 4.019 4.019 3.985 0.034 RESID 214 (M): C 177.335 177.335 178.561 -1.226 RESID 214 (M): CA 59.695 59.695 59.984 -0.289 RESID 214 (M): CB 32.164 32.164 32.674 -0.510 RESID 214 (M): H 8.446 8.446 8.693 -0.247 RESID 215 (M): N 116.364 116.364 119.221 -2.857 RESID 215 (M): HA 4.119 4.119 4.232 -0.113 RESID 215 (M): C 174.284 174.284 178.424 -4.140 RESID 215 (M): CA 58.524 58.524 59.119 -0.595 RESID 215 (M): CB 31.871 31.871 32.072 -0.201 RESID 215 (M): H 8.514 8.514 8.301 0.213 RESID 216 (T): N 116.052 116.052 115.800 0.252 RESID 216 (T): HA 3.788 3.788 3.944 -0.156 RESID 216 (T): C 176.616 176.616 176.427 0.189 RESID 216 (T): CA 65.553 65.553 66.608 -1.055 RESID 216 (T): CB 67.896 67.896 68.704 -0.808 RESID 216 (T): H 8.255 8.255 7.808 0.447 RESID 217 (A): N 122.301 122.301 123.921 -1.620 RESID 217 (A): HA 4.229 4.229 4.126 0.103 RESID 217 (A): C 180.064 180.064 179.176 0.888 RESID 217 (A): CA 54.289 54.289 55.143 -0.854 RESID 217 (A): CB 18.106 18.106 18.106 0.000 RESID 217 (A): H 7.874 7.874 8.136 -0.262 RESID 218 (C): N 110.115 110.115 117.464 -7.349 RESID 218 (C): HA 4.302 4.302 4.109 0.193 RESID 218 (C): C 175.400 175.400 177.262 -1.862 RESID 218 (C): CA 59.565 59.565 62.584 -3.019 RESID 218 (C): CB 27.949 27.949 26.905 1.044 RESID 218 (C): H 7.271 7.271 8.102 -0.831 RESID 219 (Q): N 121.364 121.364 116.720 4.644 RESID 219 (Q): HA 4.186 4.186 4.351 -0.165 RESID 219 (Q): C 176.442 176.442 177.973 -1.531 RESID 219 (Q): CA 57.803 57.803 58.064 -0.261 RESID 219 (Q): CB 27.920 27.920 29.128 -1.208 RESID 219 (Q): H 7.425 7.425 7.926 -0.500 RESID 220 (G): N 109.490 109.490 107.615 1.875 RESID 220 (G): C 177.355 177.355 174.692 2.663 RESID 220 (G): CA 44.465 44.465 44.922 -0.457 RESID 220 (G): H 8.597 8.597 7.738 0.859 RESID 221 (V): N 120.114 120.114 121.759 -1.645 RESID 221 (V): HA 3.888 3.888 3.774 0.114 RESID 221 (V): C 176.938 176.938 177.248 -0.310 RESID 221 (V): CA 62.624 62.624 63.057 -0.433 RESID 221 (V): CB 30.407 30.407 32.043 -1.636 RESID 221 (V): H 7.284 7.284 7.334 -0.050 RESID 222 (G): N 115.427 115.427 114.920 0.507 RESID 222 (G): C 174.036 174.036 173.842 0.194 RESID 222 (G): CA 44.173 44.173 44.638 -0.465 RESID 222 (G): H 8.665 8.665 8.593 0.072 RESID 223 (G): N 107.928 107.928 107.145 0.783 RESID 223 (G): CA 43.158 43.158 44.547 -1.389 RESID 223 (G): H 7.913 7.913 8.117 -0.204 RESID 224 (P): HA 4.418 4.418 4.361 0.057 RESID 224 (P): C 177.806 177.806 177.169 0.637 RESID 224 (P): CA 62.624 62.624 63.356 -0.732 RESID 224 (P): CB 30.441 30.441 32.004 -1.562 RESID 225 (G): N 108.553 108.553 107.194 1.359 RESID 225 (G): C 173.962 173.962 174.060 -0.098 RESID 225 (G): CA 44.758 44.758 44.634 0.124 RESID 225 (G): H 8.449 8.449 8.430 0.019 RESID 226 (H): N 118.239 118.239 120.612 -2.373 RESID 226 (H): HA 4.584 4.584 4.626 -0.042 RESID 226 (H): C 174.433 174.433 175.316 -0.883 RESID 226 (H): CA 55.302 55.302 55.742 -0.440 RESID 226 (H): CB 29.100 29.100 30.633 -1.533 RESID 226 (H): H 8.156 8.156 7.964 0.192 RESID 227 (K): N 121.676 121.676 121.792 -0.116 RESID 227 (K): HA 4.290 4.290 4.256 0.034 RESID 227 (K): C 175.896 175.896 175.961 -0.065 RESID 227 (K): CA 55.595 55.595 56.156 -0.561 RESID 227 (K): CB 30.407 30.407 32.908 -2.501 RESID 227 (K): H 8.313 8.313 7.761 0.552 RESID 228 (A): N 124.801 124.801 123.267 1.534 RESID 228 (A): HA 4.229 4.229 4.343 -0.114 RESID 228 (A): C 177.509 177.509 177.791 -0.282 RESID 228 (A): CA 51.202 51.202 51.980 -0.778 RESID 228 (A): CB 17.813 17.813 19.015 -1.202 RESID 228 (A): H 8.283 8.283 8.290 -0.007 RESID 229 (R): N 120.427 120.427 123.950 -3.523 RESID 229 (R): HA 4.326 4.326 4.243 0.083 RESID 229 (R): C 176.045 176.045 176.336 -0.291 RESID 229 (R): CA 55.302 55.302 56.086 -0.784 RESID 229 (R): CB 28.064 28.064 30.978 -2.914 RESID 229 (R): H 8.328 8.328 8.525 -0.197 RESID 230 (V): N 121.051 121.051 119.615 1.436 RESID 230 (V): HA 4.067 4.067 4.252 -0.185 RESID 230 (V): C 173.143 173.143 175.096 -1.953 RESID 230 (V): CA 61.745 61.745 62.294 -0.549 RESID 230 (V): CB 31.579 31.579 32.462 -0.884 RESID 230 (V): H 8.043 8.043 8.255 -0.212 N HA C CA CB H RESID 2 (I): -1.496 0.025 0.022 0.398 -3.097 0.626 RESID 3 (V): -0.285 -0.463 -1.358 2.112 -1.188 -0.125 RESID 4 (Q): 0.666 -0.047 1.554 0.922 1.313 -0.146 RESID 5 (N): 2.374 0.150 -3.489 0.497 -0.211 0.504 RESID 6 (L): -0.928 -0.001 0.584 -1.269 0.346 -0.339 RESID 7 (Q): -2.204 0.096 -0.611 -1.037 0.873 -0.374 RESID 8 (G): 0.644 ----- 0.649 0.381 ----- 0.047 RESID 9 (Q): -0.426 -0.234 0.669 1.023 -0.875 0.293 RESID 10 (M): -3.288 0.200 -1.753 -1.227 -1.216 -0.444 RESID 11 (V): -3.338 -0.529 0.389 2.797 -3.170 -0.135 RESID 12 (H): -2.782 -0.051 0.288 -0.638 -1.599 0.458 RESID 13 (Q): 5.210 -0.329 -1.074 -0.455 -1.015 -0.526 RESID 14 (A): 1.811 -0.048 0.253 1.140 -1.951 -0.178 RESID 15 (I): 2.459 -0.056 -1.541 -1.745 -0.256 -0.686 RESID 16 (S): 2.378 -0.260 ----- 0.729 -0.818 0.109 RESID 17 (P): ----- -0.295 0.359 0.145 -0.775 ----- RESID 18 (R): -2.622 -0.057 0.692 -1.681 -0.811 -0.765 RESID 19 (T): 4.011 -0.232 -0.164 -2.411 0.637 -0.206 RESID 20 (L): -0.390 0.082 -0.612 0.088 -0.536 0.458 RESID 21 (N): -2.099 -0.141 -1.898 -0.996 2.532 -0.008 RESID 22 (A): -1.008 0.082 0.401 0.375 -0.357 -0.534 RESID 23 (W): 0.097 0.475 -2.417 -3.563 0.357 -0.306 RESID 24 (V): -1.624 -0.555 -0.090 0.036 0.953 -0.024 RESID 25 (K): -4.712 -0.232 -0.684 -0.440 -2.003 -0.227 RESID 26 (V): -0.727 0.001 -0.815 -0.178 -0.133 -0.163 RESID 27 (V): 0.244 -0.221 1.464 -0.409 -0.825 -0.056 RESID 28 (E): 3.539 0.098 0.537 0.719 -0.005 0.409 RESID 29 (E): -3.554 0.049 0.835 -0.966 1.590 0.613 RESID 30 (K): -1.453 -0.385 1.508 2.131 0.178 0.690 RESID 31 (A): 1.107 -0.032 -3.373 -2.592 -0.575 0.364 RESID 32 (F): -6.144 0.037 -1.163 -0.278 1.118 -1.767 RESID 33 (S): -3.361 0.321 ----- -1.536 0.305 -0.704 RESID 34 (P): ----- -0.125 -0.250 1.198 -0.355 ----- RESID 35 (E): -1.219 -0.208 1.948 0.999 0.736 -0.134 RESID 36 (V): -3.798 0.091 1.044 -0.271 -0.620 0.726 RESID 37 (I): -2.088 -0.025 ----- -0.364 6.692 -0.533 RESID 38 (P): ----- 0.131 1.085 -1.321 -1.172 ----- RESID 39 (M): -3.091 0.176 -2.523 0.089 -0.087 -0.734 RESID 40 (F): 2.698 0.144 0.877 1.470 4.536 -0.027 RESID 41 (S): -1.867 -0.363 -1.151 0.413 -1.899 0.278 RESID 42 (A): -2.487 -0.265 1.568 1.169 -1.273 -0.348 RESID 43 (L): -1.401 -0.229 -1.515 0.140 -1.134 0.094 RESID 44 (S): -3.501 -0.514 0.227 1.339 -0.620 -1.141 RESID 45 (E): 1.985 -0.235 0.915 0.612 0.610 -0.757 RESID 46 (G): 2.379 ----- -0.305 -0.036 ----- 0.736 RESID 47 (A): -3.494 0.104 1.282 -0.188 -1.527 -0.241 RESID 48 (T): 0.624 -0.217 ----- 0.350 -2.688 0.449 RESID 49 (P): ----- ----- -1.984 ----- ----- ----- RESID 50 (Q): -0.076 0.247 1.515 -1.046 0.353 -0.297 RESID 51 (D): -0.741 -0.016 -0.575 0.250 1.885 -0.104 RESID 52 (L): 0.240 0.366 -0.181 -0.614 0.021 0.756 RESID 53 (N): 1.270 0.205 0.418 0.704 -1.020 0.675 RESID 54 (T): 2.388 0.058 1.614 0.677 0.124 0.464 RESID 55 (M): 1.740 0.134 ----- 0.865 0.478 0.642 RESID 56 (L): 3.938 0.497 -0.647 1.371 -0.233 1.110 RESID 57 (N): -1.191 0.071 -0.027 -1.028 -0.579 0.467 RESID 58 (T): -1.979 -0.257 -0.676 2.891 -0.059 -0.203 RESID 59 (V): -2.183 -0.617 -1.065 0.591 -0.970 -0.375 RESID 60 (G): 4.563 ----- ----- -0.798 ----- -0.271 RESID 61 (G): -1.515 ----- 0.737 0.934 ----- 0.380 RESID 62 (H): -3.384 -0.216 -0.504 0.324 -1.053 -0.497 RESID 63 (Q): -4.556 0.233 1.648 0.378 0.350 0.365 RESID 64 (A): -0.781 -0.020 1.136 0.174 -0.151 0.298 RESID 65 (A): -0.060 -0.039 -0.350 -0.526 -0.121 0.106 RESID 66 (M): -0.795 0.208 -0.515 -1.155 -0.518 0.018 RESID 67 (Q): 1.472 0.092 0.598 -0.298 -0.991 0.163 RESID 68 (M): 1.549 0.049 ----- -0.181 -0.814 -0.246 RESID 69 (L): 0.553 -0.155 0.263 0.132 -0.000 0.077 RESID 70 (K): 0.532 0.045 -1.288 0.388 0.499 0.080 RESID 71 (E): -0.719 -0.036 0.233 -0.507 -1.124 0.089 RESID 72 (T): 0.863 -0.165 0.034 -0.082 0.546 -0.238 RESID 73 (I): 0.143 0.003 -0.561 -3.180 0.019 -0.210 RESID 74 (N): -2.913 -0.334 0.769 -0.441 -1.050 0.187 RESID 75 (E): 2.414 0.088 -0.002 -0.303 -0.675 -0.402 RESID 76 (E): 1.317 0.493 0.064 -0.855 1.721 0.457 RESID 77 (A): 1.429 -0.389 -0.918 -1.107 -1.470 0.431 RESID 78 (A): -2.539 0.214 0.893 -1.327 0.129 -0.565 RESID 79 (E): 4.027 0.069 -2.325 -0.216 -0.652 -0.242 RESID 80 (W): -0.932 -0.164 2.064 0.284 ----- 0.091 RESID 81 (D): -0.424 0.025 1.132 -0.072 -1.025 -0.217 RESID 82 (R): 0.091 -0.171 0.086 0.162 0.079 0.215 RESID 83 (L): 2.247 -0.412 -1.397 -1.242 -0.542 -0.189 RESID 84 (H): -1.910 -0.070 ----- 0.409 -2.309 0.002 RESID 85 (P): ----- -0.006 1.265 0.000 0.836 ----- RESID 86 (V): -2.241 -0.451 1.643 -0.207 -0.615 0.225 RESID 87 (H): -0.973 -0.215 0.403 -0.593 -4.418 0.514 RESID 88 (A): 0.033 -0.271 1.515 -0.059 -2.128 0.126 RESID 89 (G): 2.038 ----- ----- -1.057 ----- -0.279 RESID 90 (P): ----- 0.041 0.296 0.151 0.036 ----- RESID 91 (I): -1.750 0.148 -0.473 -1.737 0.677 -0.208 RESID 92 (A): -3.197 -0.413 ----- 1.186 -2.920 -0.231 RESID 93 (P): ----- -0.049 0.826 -0.574 -0.427 ----- RESID 94 (G): -2.457 ----- 0.291 0.216 ----- -0.153 RESID 95 (Q): -1.928 -0.198 0.069 -0.147 -2.462 -0.044 RESID 96 (M): -1.688 0.035 -0.681 -1.743 1.004 -0.424 RESID 97 (R): 2.475 0.180 0.247 -1.082 -0.945 0.317 RESID 98 (E): 3.907 -0.462 ----- 1.191 -1.714 0.160 RESID 99 (P): ----- -0.315 0.900 -0.174 1.061 ----- RESID 100 (R): 2.323 0.074 ----- -1.695 -4.759 1.424 RESID 101 (G): 8.056 ----- -0.510 0.835 ----- -1.648 RESID 102 (S): -0.516 -0.097 0.826 0.108 -0.682 0.874 RESID 103 (D): 1.049 -0.231 0.672 -0.076 -5.555 -0.814 RESID 104 (I): 3.742 -0.689 -3.607 -1.121 1.778 -0.797 RESID 105 (A): -6.149 -1.348 -0.280 -2.000 -2.870 -0.445 RESID 106 (G): -5.622 ----- -1.193 ----- ----- -0.811 RESID 107 (T): -1.106 0.303 1.389 -1.337 -0.416 0.250 RESID 108 (T): -9.278 0.141 -0.257 -1.549 -0.632 -1.182 RESID 109 (S): -4.578 0.228 0.046 -3.757 0.889 -0.522 RESID 110 (T): -4.008 -0.009 -0.248 -1.039 -0.272 0.494 RESID 111 (L): -0.856 0.067 -1.394 -1.069 -0.982 0.235 RESID 112 (Q): -4.016 -0.131 1.063 0.137 -0.213 -0.696 RESID 113 (E): 0.480 -0.652 -2.035 ----- ----- -0.039 RESID 114 (Q): -2.629 0.193 0.253 -0.591 0.726 -0.733 RESID 115 (I): -1.955 0.005 1.115 -1.472 0.542 -0.102 RESID 116 (G): 11.845 ----- 0.424 1.511 ----- -0.051 RESID 117 (W): -1.225 -0.153 0.238 3.849 -2.602 0.384 RESID 118 (M): -2.823 0.108 -0.565 0.454 -2.503 0.253 RESID 119 (T): -7.177 0.376 -1.062 -2.655 0.859 0.008 RESID 120 (H): 4.604 -0.361 -1.718 2.008 ----- -0.551 RESID 121 (N): 0.581 0.151 ----- -2.665 0.104 -1.052 RESID 122 (P): ----- ----- ----- ----- 2.019 ----- RESID 123 (P): ----- 0.217 0.562 0.416 0.582 ----- RESID 124 (I): -2.825 -0.151 ----- 1.524 1.131 0.952 RESID 125 (P): ----- -0.074 -0.731 -0.304 2.388 ----- RESID 126 (V): -4.633 -0.534 -0.825 0.220 -1.937 0.741 RESID 127 (G): -1.480 ----- ----- -0.255 ----- -0.266 RESID 128 (E): -1.052 0.036 0.909 -0.424 -0.059 -1.413 RESID 129 (I): 5.188 -0.158 -1.159 2.096 2.037 0.972 RESID 130 (Y): -5.231 -0.493 0.983 ----- ----- 0.009 RESID 131 (K): -2.620 -0.234 -1.103 1.595 -0.229 -0.738 RESID 132 (R): -3.630 0.083 ----- -1.147 -0.922 -0.121 RESID 133 (W): 3.139 0.129 -0.766 0.262 -0.796 0.225 RESID 134 (I): -0.342 0.119 0.207 -0.330 0.343 0.499 RESID 135 (I): 1.515 -0.246 0.198 1.347 1.753 0.780 RESID 136 (L): 0.697 0.290 1.441 0.040 -0.316 -0.032 RESID 137 (G): 1.056 ----- -0.598 -2.282 ----- -0.139 RESID 138 (L): -0.989 0.147 -0.362 0.661 -0.128 1.272 RESID 139 (N): -1.143 -0.015 0.209 1.441 0.178 0.051 RESID 140 (K): -1.301 0.042 -1.437 0.155 0.025 0.001 RESID 141 (I): 0.005 0.125 0.162 0.491 -0.053 -0.868 RESID 142 (V): -0.097 0.883 0.720 -0.890 0.118 0.503 RESID 143 (R): -1.091 -0.068 0.670 0.133 ----- -0.220 RESID 144 (M): 1.433 0.066 -0.305 -0.774 -0.431 0.339 RESID 145 (Y): 8.101 -0.167 0.024 2.321 -0.720 1.190 RESID 146 (S): 0.728 -0.269 ----- 0.959 -0.357 0.140 RESID 147 (P): ----- -0.397 0.032 -2.459 -0.980 ----- RESID 148 (T): 8.862 -0.227 -0.825 -0.290 -0.858 0.016 RESID 149 (S): -0.233 0.057 2.062 -2.163 0.947 0.399 RESID 150 (I): 0.650 0.320 0.397 -3.453 3.135 -0.608 RESID 151 (L): 0.734 -0.455 0.138 -0.085 -0.471 -0.343 RESID 152 (D): -3.876 -0.005 -0.379 -3.382 -1.402 -0.506 RESID 153 (I): 0.305 -0.173 -0.993 -1.449 -2.200 -0.073 RESID 154 (R): -1.333 -0.134 0.527 0.541 -1.940 0.303 RESID 155 (Q): 5.833 -0.315 1.944 -0.165 -3.409 -0.234 RESID 156 (G): 7.920 ----- ----- 1.377 ----- 1.560 RESID 157 (P): ----- -0.041 1.745 0.748 -1.159 ----- RESID 158 (K): -2.249 -0.118 -0.809 -2.087 -1.557 0.097 RESID 159 (E): 5.562 -0.114 ----- 1.586 1.296 -0.848 RESID 160 (P): ----- 0.007 0.618 ----- ----- ----- RESID 161 (F): 1.075 0.020 -0.171 1.047 -1.000 0.575 RESID 162 (R): -4.866 -0.242 -0.963 0.747 0.350 0.378 RESID 163 (D): 0.858 -0.198 0.221 -0.367 -1.194 -1.433 RESID 164 (Y): 2.618 0.343 0.237 -3.977 -0.735 -0.560 RESID 165 (V): 1.784 -0.330 0.737 1.032 -0.072 0.345 RESID 166 (D): -2.280 0.497 -1.744 0.096 -0.579 0.062 RESID 167 (R): 1.345 0.165 -1.986 1.982 0.678 0.398 RESID 168 (F): 1.141 -0.088 0.452 -0.555 -1.830 1.326 RESID 169 (Y): 0.021 -0.272 -1.884 3.160 -0.288 0.740 RESID 170 (K): 0.968 -0.096 -2.500 -0.010 -0.142 1.273 RESID 171 (T): 1.080 -0.122 2.672 0.242 -0.690 -0.173 RESID 172 (L): 1.367 -0.393 -1.458 0.816 -0.288 0.351 RESID 173 (R): -2.189 0.012 0.358 -1.043 -1.195 0.061 RESID 174 (A): 0.358 0.071 -1.834 -0.872 -1.468 -0.089 RESID 175 (E): 0.449 -0.234 1.262 0.598 -1.761 0.006 RESID 176 (Q): 0.564 -0.450 4.078 0.970 -2.845 -0.250 RESID 177 (A): -0.867 -0.327 0.439 2.739 -3.686 -0.683 RESID 178 (S): 0.660 -0.234 0.408 -1.433 0.381 -0.813 RESID 179 (Q): -0.297 -0.310 1.924 1.002 -0.745 0.414 RESID 180 (E): -1.888 -0.291 3.165 0.417 -1.751 0.111 RESID 181 (V): 0.324 -0.664 3.102 0.775 -1.141 -0.523 RESID 182 (K): -6.532 -0.323 1.450 0.174 -1.956 -0.010 RESID 183 (N): 2.279 -0.074 2.686 0.177 -1.412 0.432 RESID 184 (A): -0.880 -0.062 -3.107 -1.118 -0.732 -0.293 RESID 185 (A): -0.427 0.234 -3.859 -2.275 -1.183 -0.021 RESID 186 (T): 0.756 -0.400 3.270 -2.055 -0.492 0.316 RESID 187 (E): -2.949 0.057 -0.982 -1.718 -1.274 0.532 RESID 188 (T): -2.172 -0.055 -0.564 -1.665 -0.242 -0.781 RESID 189 (L): -0.167 -0.052 -1.878 -1.370 0.831 0.389 RESID 190 (L): -1.497 0.452 -1.562 -0.205 -0.106 -0.924 RESID 191 (V): -1.393 -0.095 -0.497 0.225 -0.082 -0.846 RESID 192 (Q): -0.720 -0.344 -0.555 0.251 1.582 -0.333 RESID 193 (N): -2.227 0.173 6.637 -2.035 -1.097 -0.450 RESID 194 (A): 2.439 -0.103 -0.360 -0.517 -1.518 -0.277 RESID 195 (N): 2.210 0.077 ----- -1.087 -2.511 0.811 RESID 196 (P): ----- -0.085 0.627 -0.069 -0.382 ----- RESID 197 (D): -4.300 -0.023 1.293 -0.945 0.967 -0.853 RESID 198 (C): -2.489 0.301 -0.150 1.358 0.112 0.269 RESID 199 (K): 0.375 0.353 -1.714 -0.386 -0.478 1.619 RESID 200 (T): -3.338 -0.254 -0.329 -0.830 -0.489 -0.307 RESID 201 (I): 0.854 -0.191 -0.211 0.035 -0.415 -0.478 RESID 202 (L): -2.738 -0.314 -0.354 -1.146 0.934 0.193 RESID 203 (K): -0.627 -0.095 -0.560 -1.007 -1.037 0.233 RESID 204 (A): -2.278 -0.108 -0.111 -0.594 -1.426 -0.389 RESID 205 (L): -1.861 -0.123 0.962 0.556 -1.480 -0.289 RESID 206 (G): -3.094 ----- ----- -0.220 ----- -0.357 RESID 207 (P): ----- 0.014 0.296 0.163 -1.540 ----- RESID 208 (G): 2.533 ----- ----- -0.619 ----- 0.125 RESID 209 (A): 1.400 0.143 0.633 -0.140 -1.764 -0.507 RESID 210 (T): -3.791 -0.114 -1.557 -1.935 -0.046 0.480 RESID 211 (L): -0.784 0.203 0.854 -1.542 -1.548 0.169 RESID 212 (E): -2.133 0.008 2.402 0.279 -0.384 0.130 RESID 213 (E): -0.269 -0.245 1.128 -0.644 0.046 0.193 RESID 214 (M): -0.486 0.034 -1.226 -0.289 -0.510 -0.247 RESID 215 (M): -2.857 -0.113 -4.140 -0.595 -0.201 0.213 RESID 216 (T): 0.252 -0.156 0.189 -1.055 -0.808 0.447 RESID 217 (A): -1.620 0.103 0.888 -0.854 0.000 -0.262 RESID 218 (C): -7.349 0.193 -1.862 -3.019 1.044 -0.831 RESID 219 (Q): 4.644 -0.165 -1.531 -0.261 -1.208 -0.500 RESID 220 (G): 1.875 ----- 2.663 -0.457 ----- 0.859 RESID 221 (V): -1.645 0.114 -0.310 -0.433 -1.636 -0.050 RESID 222 (G): 0.507 ----- 0.194 -0.465 ----- 0.072 RESID 223 (G): 0.783 ----- ----- -1.389 ----- -0.204 RESID 224 (P): ----- 0.057 0.637 -0.732 -1.562 ----- RESID 225 (G): 1.359 ----- -0.098 0.124 ----- 0.019 RESID 226 (H): -2.373 -0.042 -0.883 -0.440 -1.533 0.192 RESID 227 (K): -0.116 0.034 -0.065 -0.561 -2.501 0.552 RESID 228 (A): 1.534 -0.114 -0.282 -0.778 -1.202 -0.007 RESID 229 (R): -3.523 0.083 -0.291 -0.784 -2.914 -0.197 RESID 230 (V): 1.436 -0.185 -1.953 -0.549 -0.884 -0.212 DATA CS_STAT_INFO N RMS: 2.924 ppm Count: 212 Average Difference: 0.357 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 246 Average Difference: 0.040 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.417 ppm Count: 206 Average Difference: 0.028 +/- 1.420 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 224 Average Difference: 0.243 +/- 1.256 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 205 Average Difference: 0.510 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 212 Average Difference: 0.017 +/- 0.558 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.527 -0.026 RESID 1 (P): C 171.754 171.754 175.042 -3.288 RESID 1 (P): CA 62.489 62.489 62.974 -0.485 RESID 1 (P): CB 32.607 32.607 31.432 1.175 RESID 2 (I): N 121.989 121.989 123.815 -1.826 RESID 2 (I): HA 4.387 4.387 4.432 -0.045 RESID 2 (I): C 174.929 174.929 174.840 0.089 RESID 2 (I): CA 59.560 59.560 60.592 -1.032 RESID 2 (I): CB 38.315 38.315 41.466 -3.151 RESID 2 (I): H 8.832 8.832 8.017 0.815 RESID 3 (V): N 123.864 123.864 123.819 0.045 RESID 3 (V): HA 4.064 4.064 4.652 -0.588 RESID 3 (V): C 173.385 173.385 174.052 -0.667 RESID 3 (V): CA 61.317 61.317 60.126 1.191 RESID 3 (V): CB 32.457 32.457 34.961 -2.504 RESID 3 (V): H 8.918 8.918 8.595 0.323 RESID 4 (Q): N 121.989 121.989 118.268 3.721 RESID 4 (Q): HA 4.505 4.505 4.938 -0.433 RESID 4 (Q): C 176.740 176.740 175.063 1.677 RESID 4 (Q): CA 55.302 55.302 53.694 1.608 RESID 4 (Q): CB 30.993 30.993 30.978 0.015 RESID 4 (Q): H 8.308 8.308 8.264 0.044 RESID 5 (N): N 124.877 124.877 121.286 3.591 RESID 5 (N): HA 4.695 4.695 4.531 0.164 RESID 5 (N): C 174.036 174.036 177.723 -3.687 RESID 5 (N): CA 54.288 54.288 53.499 0.789 RESID 5 (N): CB 38.901 38.901 39.529 -0.628 RESID 5 (N): H 8.909 8.909 8.802 0.107 RESID 6 (L): N 119.252 119.252 122.203 -2.951 RESID 6 (L): HA 4.089 4.089 4.046 0.043 RESID 6 (L): C 178.005 178.005 177.543 0.462 RESID 6 (L): CA 56.045 56.045 57.545 -1.500 RESID 6 (L): CB 42.122 42.122 41.647 0.476 RESID 6 (L): H 8.160 8.160 8.604 -0.444 RESID 7 (Q): N 115.736 115.736 116.522 -0.786 RESID 7 (Q): HA 4.318 4.318 4.232 0.086 RESID 7 (Q): C 176.045 176.045 176.451 -0.406 RESID 7 (Q): CA 54.874 54.874 56.128 -1.254 RESID 7 (Q): CB 29.659 29.659 28.947 0.713 RESID 7 (Q): H 7.486 7.486 8.257 -0.771 RESID 8 (G): N 108.002 108.002 106.739 1.263 RESID 8 (G): C 174.160 174.160 173.361 0.799 RESID 8 (G): CA 44.916 44.916 44.790 0.126 RESID 8 (G): H 8.025 8.025 7.654 0.371 RESID 9 (Q): N 119.955 119.955 120.037 -0.082 RESID 9 (Q): HA 4.218 4.218 4.296 -0.078 RESID 9 (Q): C 175.847 175.847 175.630 0.217 RESID 9 (Q): CA 55.269 55.269 54.859 0.410 RESID 9 (Q): CB 28.514 28.514 28.482 0.032 RESID 9 (Q): H 8.130 8.130 8.323 -0.193 RESID 10 (M): N 121.713 121.713 125.994 -4.281 RESID 10 (M): HA 4.586 4.586 4.319 0.267 RESID 10 (M): C 174.086 174.086 175.942 -1.856 RESID 10 (M): CA 54.957 54.957 56.186 -1.229 RESID 10 (M): CB 31.443 31.443 32.087 -0.644 RESID 10 (M): H 8.321 8.321 8.576 -0.256 RESID 11 (V): N 120.225 120.225 119.103 1.122 RESID 11 (V): HA 3.999 3.999 4.604 -0.605 RESID 11 (V): C 174.259 174.259 173.424 0.835 RESID 11 (V): CA 62.489 62.489 59.789 2.700 RESID 11 (V): CB 32.158 32.158 35.099 -2.941 RESID 11 (V): H 8.824 8.824 9.023 -0.199 RESID 12 (H): N 121.364 121.364 125.341 -3.977 RESID 12 (H): HA 4.584 4.584 4.607 -0.023 RESID 12 (H): C 174.259 174.259 174.429 -0.170 RESID 12 (H): CA 54.716 54.716 55.584 -0.868 RESID 12 (H): CB 29.235 29.235 30.395 -1.161 RESID 12 (H): H 8.695 8.695 8.579 0.116 RESID 13 (Q): N 125.114 125.114 126.668 -1.554 RESID 13 (Q): HA 4.252 4.252 4.221 0.031 RESID 13 (Q): C 173.589 173.589 174.944 -1.355 RESID 13 (Q): CA 54.288 54.288 55.153 -0.865 RESID 13 (Q): CB 31.221 31.221 30.260 0.961 RESID 13 (Q): H 7.904 7.904 7.804 0.100 RESID 14 (A): N 126.283 126.283 126.531 -0.248 RESID 14 (A): HA 4.368 4.368 4.231 0.137 RESID 14 (A): C 177.484 177.484 177.388 0.096 RESID 14 (A): CA 53.116 53.116 52.613 0.503 RESID 14 (A): CB 17.813 17.813 19.570 -1.757 RESID 14 (A): H 8.227 8.227 8.253 -0.026 RESID 15 (I): N 122.416 122.416 120.392 2.024 RESID 15 (I): HA 4.136 4.136 4.157 -0.021 RESID 15 (I): C 174.433 174.433 176.256 -1.823 RESID 15 (I): CA 60.146 60.146 62.021 -1.875 RESID 15 (I): CB 38.461 38.461 39.007 -0.546 RESID 15 (I): H 7.957 7.957 8.431 -0.474 RESID 16 (S): N 124.174 124.174 123.066 1.108 RESID 16 (S): HA 4.700 4.700 4.922 -0.222 RESID 16 (S): CA 55.888 55.888 55.143 0.745 RESID 16 (S): CB 63.732 63.732 64.269 -0.537 RESID 16 (S): H 8.279 8.279 8.289 -0.010 RESID 17 (P): HA 4.195 4.195 4.465 -0.270 RESID 17 (P): C 178.303 178.303 178.646 -0.343 RESID 17 (P): CA 64.841 64.841 65.271 -0.430 RESID 17 (P): CB 31.427 31.427 32.026 -0.599 RESID 18 (R): N 116.439 116.439 119.592 -3.153 RESID 18 (R): HA 4.060 4.060 4.123 -0.063 RESID 18 (R): C 179.369 179.369 178.744 0.625 RESID 18 (R): CA 58.393 58.393 59.833 -1.440 RESID 18 (R): CB 28.357 28.357 28.897 -0.540 RESID 18 (R): H 7.790 7.790 8.703 -0.913 RESID 19 (T): N 120.307 120.307 115.588 4.719 RESID 19 (T): HA 3.903 3.903 4.243 -0.340 RESID 19 (T): C 176.715 176.715 176.603 0.112 RESID 19 (T): CA 64.246 64.246 66.358 -2.111 RESID 19 (T): CB 68.944 68.944 68.303 0.641 RESID 19 (T): H 7.685 7.685 7.993 -0.308 RESID 20 (L): N 120.658 120.658 122.335 -1.677 RESID 20 (L): HA 3.986 3.986 4.386 -0.400 RESID 20 (L): C 178.476 178.476 178.948 -0.472 RESID 20 (L): CA 58.388 58.388 58.928 -0.540 RESID 20 (L): CB 40.658 40.658 41.738 -1.080 RESID 20 (L): H 8.049 8.049 7.830 0.219 RESID 21 (N): N 116.088 116.088 116.650 -0.562 RESID 21 (N): HA 4.221 4.221 4.431 -0.210 RESID 21 (N): C 175.673 175.673 177.619 -1.946 RESID 21 (N): CA 55.595 55.595 56.020 -0.425 RESID 21 (N): CB 40.230 40.230 38.608 1.622 RESID 21 (N): H 8.511 8.511 8.600 -0.089 RESID 22 (A): N 121.676 121.676 124.261 -2.585 RESID 22 (A): HA 4.134 4.134 4.159 -0.025 RESID 22 (A): C 179.741 179.741 179.204 0.537 RESID 22 (A): CA 55.459 55.459 55.304 0.155 RESID 22 (A): CB 17.944 17.944 18.248 -0.304 RESID 22 (A): H 7.699 7.699 8.250 -0.551 RESID 23 (W): N 120.427 120.427 119.624 0.803 RESID 23 (W): HA 4.656 4.656 4.473 0.183 RESID 23 (W): C 175.748 175.748 178.197 -2.449 RESID 23 (W): CA 57.803 57.803 60.383 -2.580 RESID 23 (W): CB 29.821 29.821 29.278 0.543 RESID 23 (W): H 8.047 8.047 8.469 -0.422 RESID 24 (V): N 118.864 118.864 121.601 -2.737 RESID 24 (V): HA 3.069 3.069 2.801 0.268 RESID 24 (V): C 178.055 178.055 177.973 0.082 RESID 24 (V): CA 66.708 66.708 66.086 0.622 RESID 24 (V): CB 32.615 32.615 31.108 1.507 RESID 24 (V): H 8.458 8.458 7.369 1.089 RESID 25 (K): N 115.739 115.739 119.615 -3.876 RESID 25 (K): HA 3.967 3.967 4.029 -0.062 RESID 25 (K): C 178.575 178.575 178.598 -0.023 RESID 25 (K): CA 59.110 59.110 59.171 -0.061 RESID 25 (K): CB 30.272 30.272 32.251 -1.979 RESID 25 (K): H 7.628 7.628 7.667 -0.039 RESID 26 (V): N 118.900 118.900 120.279 -1.379 RESID 26 (V): HA 3.820 3.820 3.819 0.001 RESID 26 (V): C 177.236 177.236 178.056 -0.820 RESID 26 (V): CA 64.832 64.832 66.149 -1.317 RESID 26 (V): CB 30.841 30.841 31.813 -0.972 RESID 26 (V): H 7.537 7.537 7.884 -0.347 RESID 27 (V): N 119.604 119.604 119.871 -0.267 RESID 27 (V): HA 2.972 2.972 4.229 -1.257 RESID 27 (V): C 179.196 179.196 177.100 2.096 RESID 27 (V): CA 65.553 65.553 65.441 0.112 RESID 27 (V): CB 30.254 30.254 32.245 -1.991 RESID 27 (V): H 7.298 7.298 8.217 -0.919 RESID 28 (E): N 119.829 119.829 118.734 1.095 RESID 28 (E): HA 4.024 4.024 4.114 -0.090 RESID 28 (E): C 178.030 178.030 178.305 -0.275 RESID 28 (E): CA 58.974 58.974 58.688 0.286 RESID 28 (E): CB 29.235 29.235 29.075 0.161 RESID 28 (E): H 8.147 8.147 7.839 0.308 RESID 29 (E): N 116.088 116.088 120.478 -4.390 RESID 29 (E): HA 4.135 4.135 4.197 -0.062 RESID 29 (E): C 178.427 178.427 177.478 0.949 RESID 29 (E): CA 57.645 57.645 58.286 -0.641 RESID 29 (E): CB 31.579 31.579 30.355 1.224 RESID 29 (E): H 7.864 7.864 7.860 0.004 RESID 30 (K): N 115.033 115.033 118.044 -3.011 RESID 30 (K): HA 4.168 4.168 4.491 -0.323 RESID 30 (K): C 176.566 176.566 175.924 0.642 RESID 30 (K): CA 56.048 56.048 53.876 2.172 RESID 30 (K): CB 31.871 31.871 31.396 0.475 RESID 30 (K): H 8.473 8.473 7.773 0.700 RESID 31 (A): N 122.614 122.614 121.983 0.631 RESID 31 (A): HA 3.836 3.836 3.997 -0.161 RESID 31 (A): C 174.036 174.036 177.792 -3.756 RESID 31 (A): CA 50.773 50.773 52.901 -2.128 RESID 31 (A): CB 17.970 17.970 18.252 -0.281 RESID 31 (A): H 7.738 7.738 7.828 -0.090 RESID 32 (F): N 113.865 113.865 119.699 -5.834 RESID 32 (F): HA 4.503 4.503 4.519 -0.016 RESID 32 (F): C 174.507 174.507 175.958 -1.451 RESID 32 (F): CA 57.352 57.352 56.171 1.181 RESID 32 (F): CB 37.875 37.875 36.289 1.586 RESID 32 (F): H 7.142 7.142 7.943 -0.801 RESID 33 (S): N 114.177 114.177 117.488 -3.311 RESID 33 (S): HA 4.717 4.717 4.438 0.279 RESID 33 (S): CA 56.181 56.181 57.772 -1.591 RESID 33 (S): CB 63.210 63.210 62.865 0.345 RESID 33 (S): H 7.142 7.142 8.126 -0.984 RESID 34 (P): HA 4.268 4.268 4.423 -0.155 RESID 34 (P): C 176.765 176.765 176.875 -0.110 RESID 34 (P): CA 65.427 65.427 64.257 1.170 RESID 34 (P): CB 31.427 31.427 31.712 -0.285 RESID 35 (E): N 116.435 116.435 117.604 -1.169 RESID 35 (E): HA 4.147 4.147 4.377 -0.230 RESID 35 (E): C 179.543 179.543 177.651 1.892 RESID 35 (E): CA 59.110 59.110 57.458 1.652 RESID 35 (E): CB 29.821 29.821 28.633 1.188 RESID 35 (E): H 8.257 8.257 8.468 -0.211 RESID 36 (V): N 117.143 117.143 121.287 -4.144 RESID 36 (V): HA 3.856 3.856 3.730 0.126 RESID 36 (V): C 178.699 178.699 177.651 1.048 RESID 36 (V): CA 65.846 65.846 66.045 -0.199 RESID 36 (V): CB 31.286 31.286 31.652 -0.366 RESID 36 (V): H 8.243 8.243 7.475 0.768 RESID 37 (I): N 118.552 118.552 120.547 -1.995 RESID 37 (I): HA 3.965 3.965 3.794 0.171 RESID 37 (I): CA 66.003 66.003 65.965 0.038 RESID 37 (I): CB 41.537 41.537 34.940 6.597 RESID 37 (I): H 7.538 7.538 7.831 -0.293 RESID 38 (P): HA 4.446 4.446 4.272 0.174 RESID 38 (P): C 180.064 180.064 178.879 1.185 RESID 38 (P): CA 64.255 64.255 65.890 -1.635 RESID 38 (P): CB 30.254 30.254 31.331 -1.077 RESID 39 (M): N 115.427 115.427 118.659 -3.232 RESID 39 (M): HA 4.286 4.286 4.129 0.157 RESID 39 (M): C 175.624 175.624 178.518 -2.894 RESID 39 (M): CA 58.979 58.979 59.260 -0.280 RESID 39 (M): CB 32.013 32.013 32.605 -0.592 RESID 39 (M): H 7.038 7.038 8.012 -0.974 RESID 40 (F): N 121.364 121.364 118.110 3.254 RESID 40 (F): HA 4.404 4.404 4.214 0.190 RESID 40 (F): C 178.675 178.675 178.301 0.374 RESID 40 (F): CA 61.910 61.910 59.691 2.219 RESID 40 (F): CB 43.151 43.151 38.148 5.003 RESID 40 (F): H 8.832 8.832 8.885 -0.053 RESID 41 (S): N 113.865 113.865 115.658 -1.793 RESID 41 (S): HA 3.806 3.806 4.043 -0.237 RESID 41 (S): C 175.748 175.748 176.461 -0.713 RESID 41 (S): CA 62.038 62.038 61.524 0.514 RESID 41 (S): CB 61.317 61.317 62.810 -1.493 RESID 41 (S): H 8.314 8.314 7.837 0.477 RESID 42 (A): N 121.676 121.676 124.362 -2.686 RESID 42 (A): HA 4.036 4.036 4.163 -0.127 RESID 42 (A): C 180.386 180.386 180.128 0.258 RESID 42 (A): CA 55.459 55.459 54.913 0.546 RESID 42 (A): CB 17.520 17.520 18.471 -0.951 RESID 42 (A): H 7.705 7.705 7.979 -0.274 RESID 43 (L): N 116.439 116.439 118.152 -1.713 RESID 43 (L): HA 4.102 4.102 4.176 -0.074 RESID 43 (L): C 176.393 176.393 178.022 -1.629 RESID 43 (L): CA 57.217 57.217 56.585 0.632 RESID 43 (L): CB 41.829 41.829 41.968 -0.139 RESID 43 (L): H 7.791 7.791 8.069 -0.278 RESID 44 (S): N 108.865 108.865 112.485 -3.620 RESID 44 (S): HA 3.986 3.986 4.029 -0.043 RESID 44 (S): C 174.656 174.656 173.803 0.853 RESID 44 (S): CA 58.974 58.974 60.315 -1.341 RESID 44 (S): CB 63.082 63.082 63.341 -0.259 RESID 44 (S): H 7.054 7.054 7.679 -0.625 RESID 45 (E): N 124.801 124.801 122.192 2.609 RESID 45 (E): HA 3.977 3.977 4.060 -0.083 RESID 45 (E): C 178.079 178.079 177.299 0.780 RESID 45 (E): CA 57.806 57.806 57.561 0.245 RESID 45 (E): CB 28.496 28.496 29.335 -0.839 RESID 45 (E): H 7.027 7.027 7.242 -0.215 RESID 46 (G): N 114.559 114.559 112.572 1.987 RESID 46 (G): C 174.011 174.011 174.228 -0.217 RESID 46 (G): CA 45.344 45.344 45.278 0.066 RESID 46 (G): H 9.209 9.209 8.572 0.637 RESID 47 (A): N 119.177 119.177 124.089 -4.912 RESID 47 (A): HA 4.387 4.387 4.182 0.205 RESID 47 (A): C 178.055 178.055 177.234 0.821 RESID 47 (A): CA 52.373 52.373 52.392 -0.019 RESID 47 (A): CB 18.556 18.556 18.894 -0.338 RESID 47 (A): H 7.377 7.377 7.688 -0.311 RESID 48 (T): N 109.408 109.408 118.375 -8.967 RESID 48 (T): HA 4.336 4.336 4.440 -0.104 RESID 48 (T): CA 59.560 59.560 58.689 0.871 RESID 48 (T): CB 66.221 66.221 68.084 -1.863 RESID 48 (T): H 8.681 8.681 7.587 1.094 RESID 49 (P): C 176.690 176.690 175.654 1.036 RESID 50 (Q): N 117.614 117.614 117.623 -0.009 RESID 50 (Q): HA 4.214 4.214 4.162 0.052 RESID 50 (Q): C 178.749 178.749 175.835 2.914 RESID 50 (Q): CA 58.705 58.705 57.755 0.950 RESID 50 (Q): CB 28.410 28.410 29.863 -1.453 RESID 50 (Q): H 8.129 8.129 8.168 -0.039 RESID 51 (D): N 119.604 119.604 122.387 -2.783 RESID 51 (D): HA 4.308 4.308 4.372 -0.064 RESID 51 (D): C 178.203 178.203 177.878 0.325 RESID 51 (D): CA 57.806 57.806 57.382 0.424 RESID 51 (D): CB 42.573 42.573 40.623 1.950 RESID 51 (D): H 7.833 7.833 8.145 -0.312 RESID 52 (L): N 119.802 119.802 117.697 2.105 RESID 52 (L): HA 4.255 4.255 3.895 0.360 RESID 52 (L): C 178.898 178.898 178.502 0.396 RESID 52 (L): CA 57.220 57.220 58.051 -0.831 RESID 52 (L): CB 41.987 41.987 41.379 0.608 RESID 52 (L): H 8.414 8.414 7.279 1.135 RESID 53 (N): N 117.846 117.846 118.006 -0.160 RESID 53 (N): HA 4.650 4.650 4.572 0.078 RESID 53 (N): C 178.030 178.030 177.672 0.358 RESID 53 (N): CA 57.001 57.001 56.489 0.512 RESID 53 (N): CB 37.143 37.143 38.301 -1.158 RESID 53 (N): H 8.406 8.406 8.248 0.158 RESID 54 (T): N 119.604 119.604 117.916 1.688 RESID 54 (T): HA 4.123 4.123 4.128 -0.005 RESID 54 (T): C 178.055 178.055 176.118 1.937 RESID 54 (T): CA 66.825 66.825 67.088 -0.263 RESID 54 (T): CB 68.387 68.387 68.913 -0.526 RESID 54 (T): H 8.397 8.397 8.077 0.320 RESID 55 (M): N 121.361 121.361 119.170 2.191 RESID 55 (M): HA 4.042 4.042 3.445 0.597 RESID 55 (M): CA 60.146 60.146 58.576 1.570 RESID 55 (M): CB 32.599 32.599 31.701 0.898 RESID 55 (M): H 8.320 8.320 7.861 0.459 RESID 56 (L): N 120.658 120.658 115.566 5.092 RESID 56 (L): HA 4.403 4.403 4.396 0.007 RESID 56 (L): C 178.948 178.948 179.139 -0.191 RESID 56 (L): CA 58.231 58.231 57.617 0.614 RESID 56 (L): CB 41.244 41.244 41.781 -0.537 RESID 56 (L): H 8.422 8.422 7.543 0.879 RESID 57 (N): N 115.427 115.427 119.833 -4.406 RESID 57 (N): HA 4.567 4.567 4.649 -0.082 RESID 57 (N): C 176.814 176.814 176.686 0.128 RESID 57 (N): CA 55.009 55.009 56.360 -1.351 RESID 57 (N): CB 38.022 38.022 39.191 -1.169 RESID 57 (N): H 8.496 8.496 7.896 0.600 RESID 58 (T): N 111.517 111.517 116.114 -4.597 RESID 58 (T): HA 4.149 4.149 4.517 -0.368 RESID 58 (T): C 174.358 174.358 174.235 0.123 RESID 58 (T): CA 64.381 64.381 62.495 1.887 RESID 58 (T): CB 68.775 68.775 68.681 0.094 RESID 58 (T): H 7.516 7.516 8.243 -0.727 RESID 59 (V): N 119.955 119.955 119.189 0.766 RESID 59 (V): HA 3.893 3.893 4.238 -0.345 RESID 59 (V): C 175.822 175.822 175.762 0.060 RESID 59 (V): CA 62.624 62.624 62.691 -0.067 RESID 59 (V): CB 30.993 30.993 31.215 -0.223 RESID 59 (V): H 7.291 7.291 8.140 -0.849 RESID 60 (G): N 114.330 114.330 106.747 7.583 RESID 60 (G): CA 44.910 44.910 45.183 -0.273 RESID 60 (G): H 8.318 8.318 7.803 0.515 RESID 61 (G): N 108.705 108.705 109.152 -0.447 RESID 61 (G): C 174.706 174.706 174.262 0.444 RESID 61 (G): CA 45.496 45.496 44.798 0.698 RESID 61 (G): H 8.290 8.290 8.060 0.230 RESID 62 (H): N 118.549 118.549 117.656 0.893 RESID 62 (H): HA 4.636 4.636 4.671 -0.035 RESID 62 (H): C 175.078 175.078 175.703 -0.625 RESID 62 (H): CA 55.302 55.302 53.696 1.606 RESID 62 (H): CB 28.064 28.064 27.387 0.677 RESID 62 (H): H 8.147 8.147 7.988 0.159 RESID 63 (Q): N 119.604 119.604 123.693 -4.089 RESID 63 (Q): HA 4.184 4.184 3.877 0.307 RESID 63 (Q): C 178.352 178.352 177.346 1.006 RESID 63 (Q): CA 59.642 59.642 58.878 0.764 RESID 63 (Q): CB 28.098 28.098 27.676 0.422 RESID 63 (Q): H 8.405 8.405 8.753 -0.348 RESID 64 (A): N 121.364 121.364 122.710 -1.346 RESID 64 (A): HA 4.097 4.097 4.378 -0.281 RESID 64 (A): C 180.486 180.486 179.292 1.194 RESID 64 (A): CA 54.716 54.716 54.654 0.062 RESID 64 (A): CB 17.813 17.813 17.861 -0.048 RESID 64 (A): H 8.690 8.690 8.458 0.232 RESID 65 (A): N 121.676 121.676 121.198 0.478 RESID 65 (A): HA 3.938 3.938 3.828 0.110 RESID 65 (A): C 179.196 179.196 179.460 -0.264 RESID 65 (A): CA 54.288 54.288 54.517 -0.229 RESID 65 (A): CB 18.399 18.399 17.780 0.619 RESID 65 (A): H 7.954 7.954 7.620 0.334 RESID 66 (M): N 116.791 116.791 117.535 -0.744 RESID 66 (M): HA 4.277 4.277 3.843 0.434 RESID 66 (M): C 178.278 178.278 178.736 -0.458 RESID 66 (M): CA 55.894 55.894 59.341 -3.447 RESID 66 (M): CB 30.284 30.284 31.919 -1.635 RESID 66 (M): H 8.238 8.238 8.113 0.125 RESID 67 (Q): N 119.955 119.955 118.622 1.333 RESID 67 (Q): HA 4.053 4.053 3.969 0.084 RESID 67 (Q): C 179.369 179.369 178.589 0.780 RESID 67 (Q): CA 58.705 58.705 58.860 -0.155 RESID 67 (Q): CB 27.473 27.473 28.601 -1.128 RESID 67 (Q): H 8.395 8.395 8.208 0.187 RESID 68 (M): N 119.955 119.955 118.787 1.168 RESID 68 (M): HA 4.198 4.198 4.118 0.080 RESID 68 (M): CA 58.393 58.393 58.287 0.106 RESID 68 (M): CB 31.443 31.443 32.041 -0.598 RESID 68 (M): H 7.684 7.684 7.860 -0.176 RESID 69 (L): N 122.926 122.926 121.375 1.551 RESID 69 (L): HA 3.820 3.820 3.938 -0.118 RESID 69 (L): C 178.303 178.303 178.096 0.207 RESID 69 (L): CA 58.817 58.817 58.401 0.416 RESID 69 (L): CB 41.244 41.244 41.194 0.049 RESID 69 (L): H 8.385 8.385 8.446 -0.061 RESID 70 (K): N 118.900 118.900 119.251 -0.351 RESID 70 (K): HA 3.968 3.968 3.804 0.164 RESID 70 (K): C 178.303 178.303 178.698 -0.395 RESID 70 (K): CA 59.402 59.402 59.216 0.186 RESID 70 (K): CB 31.871 31.871 31.669 0.202 RESID 70 (K): H 8.408 8.408 8.213 0.195 RESID 71 (E): N 118.549 118.549 118.153 0.396 RESID 71 (E): HA 4.075 4.075 3.994 0.081 RESID 71 (E): C 179.344 179.344 179.052 0.292 RESID 71 (E): CA 59.110 59.110 59.570 -0.460 RESID 71 (E): CB 28.357 28.357 29.447 -1.090 RESID 71 (E): H 8.146 8.146 7.949 0.197 RESID 72 (T): N 117.494 117.494 116.158 1.336 RESID 72 (T): HA 4.019 4.019 4.237 -0.218 RESID 72 (T): C 176.789 176.789 176.407 0.382 RESID 72 (T): CA 66.589 66.589 66.754 -0.165 RESID 72 (T): CB 69.068 69.068 68.517 0.551 RESID 72 (T): H 7.792 7.792 7.896 -0.104 RESID 73 (I): N 121.364 121.364 120.957 0.407 RESID 73 (I): HA 3.542 3.542 2.941 0.601 RESID 73 (I): C 176.938 176.938 177.267 -0.329 RESID 73 (I): CA 61.390 61.390 65.208 -3.818 RESID 73 (I): CB 37.143 37.143 37.137 0.006 RESID 73 (I): H 8.314 8.314 8.279 0.035 RESID 74 (N): N 115.739 115.739 118.467 -2.728 RESID 74 (N): HA 4.052 4.052 4.300 -0.248 RESID 74 (N): C 178.253 178.253 177.405 0.848 RESID 74 (N): CA 56.631 56.631 56.643 -0.012 RESID 74 (N): CB 37.802 37.802 38.409 -0.607 RESID 74 (N): H 8.521 8.521 8.165 0.356 RESID 75 (E): N 121.972 121.972 119.346 2.626 RESID 75 (E): HA 4.088 4.088 3.996 0.092 RESID 75 (E): C 178.724 178.724 178.800 -0.076 RESID 75 (E): CA 59.110 59.110 59.477 -0.367 RESID 75 (E): CB 28.586 28.586 29.268 -0.682 RESID 75 (E): H 7.860 7.860 8.147 -0.287 RESID 76 (E): N 121.051 121.051 120.328 0.723 RESID 76 (E): HA 4.504 4.504 4.079 0.425 RESID 76 (E): C 178.600 178.600 178.849 -0.249 RESID 76 (E): CA 57.806 57.806 58.669 -0.863 RESID 76 (E): CB 30.272 30.272 28.633 1.639 RESID 76 (E): H 8.291 8.291 7.777 0.514 RESID 77 (A): N 122.614 122.614 121.759 0.855 RESID 77 (A): HA 3.822 3.822 4.162 -0.340 RESID 77 (A): C 178.724 178.724 179.270 -0.546 RESID 77 (A): CA 53.702 53.702 55.002 -1.300 RESID 77 (A): CB 16.799 16.799 18.269 -1.470 RESID 77 (A): H 8.253 8.253 7.924 0.329 RESID 78 (A): N 118.900 118.900 121.509 -2.609 RESID 78 (A): HA 4.275 4.275 4.031 0.244 RESID 78 (A): C 180.585 180.585 179.867 0.718 RESID 78 (A): CA 53.838 53.838 55.197 -1.359 RESID 78 (A): CB 18.556 18.556 18.509 0.047 RESID 78 (A): H 7.579 7.579 8.134 -0.555 RESID 79 (E): N 122.416 122.416 118.525 3.891 RESID 79 (E): HA 4.119 4.119 4.087 0.032 RESID 79 (E): C 176.268 176.268 178.526 -2.258 RESID 79 (E): CA 58.524 58.524 58.963 -0.439 RESID 79 (E): CB 28.650 28.650 28.956 -0.306 RESID 79 (E): H 7.879 7.879 8.161 -0.282 RESID 80 (W): N 122.416 122.416 122.715 -0.299 RESID 80 (W): HA 4.184 4.184 4.440 -0.256 RESID 80 (W): C 179.517 179.517 177.858 1.659 RESID 80 (W): CA 61.160 61.160 60.941 0.219 RESID 80 (W): H 8.279 8.279 8.174 0.105 RESID 81 (D): N 119.489 119.489 118.846 0.643 RESID 81 (D): HA 4.385 4.385 4.552 -0.167 RESID 81 (D): C 178.774 178.774 178.094 0.680 RESID 81 (D): CA 57.059 57.059 57.469 -0.410 RESID 81 (D): CB 40.230 40.230 41.004 -0.774 RESID 81 (D): H 8.140 8.140 8.336 -0.196 RESID 82 (R): N 119.252 119.252 120.364 -1.112 RESID 82 (R): HA 3.986 3.986 4.113 -0.127 RESID 82 (R): C 178.005 178.005 177.496 0.509 RESID 82 (R): CA 58.817 58.817 58.515 0.302 RESID 82 (R): CB 30.407 30.407 30.520 -0.113 RESID 82 (R): H 7.836 7.836 7.768 0.068 RESID 83 (L): N 118.239 118.239 115.532 2.707 RESID 83 (L): HA 3.903 3.903 4.301 -0.398 RESID 83 (L): C 175.723 175.723 177.125 -1.402 RESID 83 (L): CA 55.461 55.461 56.355 -0.894 RESID 83 (L): CB 42.122 42.122 42.255 -0.133 RESID 83 (L): H 7.548 7.548 7.833 -0.285 RESID 84 (H): N 117.143 117.143 118.877 -1.734 RESID 84 (H): HA 4.717 4.717 4.588 0.129 RESID 84 (H): CA 52.666 52.666 54.066 -1.401 RESID 84 (H): CB 26.737 26.737 29.728 -2.991 RESID 84 (H): H 7.790 7.790 7.756 0.034 RESID 85 (P): HA 4.484 4.484 4.347 0.137 RESID 85 (P): C 177.385 177.385 175.624 1.761 RESID 85 (P): CA 63.082 63.082 63.070 0.012 RESID 85 (P): CB 31.427 31.427 31.838 -0.411 RESID 86 (V): N 120.114 120.114 122.484 -2.370 RESID 86 (V): HA 3.979 3.979 4.446 -0.467 RESID 86 (V): C 176.194 176.194 174.908 1.286 RESID 86 (V): CA 61.745 61.745 60.354 1.391 RESID 86 (V): CB 32.164 32.164 35.667 -3.503 RESID 86 (V): H 8.153 8.153 7.920 0.233 RESID 87 (H): N 124.489 124.489 122.213 2.276 RESID 87 (H): HA 4.584 4.584 4.821 -0.237 RESID 87 (H): C 174.110 174.110 174.710 -0.600 RESID 87 (H): CA 55.009 55.009 55.121 -0.112 RESID 87 (H): CB 28.357 28.357 29.469 -1.112 RESID 87 (H): H 8.904 8.904 8.356 0.548 RESID 88 (A): N 126.988 126.988 125.367 1.621 RESID 88 (A): HA 4.302 4.302 4.177 0.125 RESID 88 (A): C 177.360 177.360 177.666 -0.306 RESID 88 (A): CA 51.202 51.202 53.044 -1.842 RESID 88 (A): CB 18.399 18.399 19.284 -0.885 RESID 88 (A): H 8.474 8.474 8.277 0.197 RESID 89 (G): N 108.584 108.584 110.353 -1.769 RESID 89 (G): CA 44.323 44.323 44.838 -0.515 RESID 89 (G): H 8.023 8.023 8.270 -0.247 RESID 90 (P): HA 4.491 4.491 4.660 -0.170 RESID 90 (P): C 176.616 176.616 176.533 0.083 RESID 90 (P): CA 62.917 62.917 62.731 0.186 RESID 90 (P): CB 32.164 32.164 32.828 -0.664 RESID 91 (I): N 121.361 121.361 122.445 -1.084 RESID 91 (I): HA 4.163 4.163 4.022 0.141 RESID 91 (I): C 175.624 175.624 176.065 -0.441 RESID 91 (I): CA 59.402 59.402 61.336 -1.934 RESID 91 (I): CB 38.608 38.608 38.199 0.409 RESID 91 (I): H 8.171 8.171 8.375 -0.204 RESID 92 (A): N 130.113 130.113 132.430 -2.317 RESID 92 (A): HA 4.451 4.451 4.899 -0.448 RESID 92 (A): CA 50.773 50.773 49.806 0.967 RESID 92 (A): CB 16.349 16.349 20.145 -3.796 RESID 92 (A): H 8.306 8.306 8.637 -0.331 RESID 93 (P): HA 4.366 4.366 4.451 -0.085 RESID 93 (P): C 178.055 178.055 177.294 0.761 RESID 93 (P): CA 63.503 63.503 64.019 -0.516 RESID 93 (P): CB 30.407 30.407 30.830 -0.423 RESID 94 (G): N 111.052 111.052 113.574 -2.522 RESID 94 (G): C 174.036 174.036 174.081 -0.045 RESID 94 (G): CA 45.051 45.051 44.867 0.184 RESID 94 (G): H 8.653 8.653 8.784 -0.131 RESID 95 (Q): N 119.177 119.177 121.024 -1.847 RESID 95 (Q): HA 4.484 4.484 4.442 0.042 RESID 95 (Q): C 175.003 175.003 174.818 0.185 RESID 95 (Q): CA 54.289 54.289 54.423 -0.134 RESID 95 (Q): CB 27.929 27.929 29.194 -1.265 RESID 95 (Q): H 7.775 7.775 7.817 -0.042 RESID 96 (M): N 120.427 120.427 123.120 -2.693 RESID 96 (M): HA 4.368 4.368 4.296 0.072 RESID 96 (M): C 175.946 175.946 177.127 -1.181 RESID 96 (M): CA 54.289 54.289 55.988 -1.699 RESID 96 (M): CB 34.372 34.372 32.196 2.176 RESID 96 (M): H 8.408 8.408 8.522 -0.114 RESID 97 (R): N 122.926 122.926 125.571 -2.645 RESID 97 (R): HA 4.456 4.456 4.358 0.098 RESID 97 (R): C 174.706 174.706 175.777 -1.071 RESID 97 (R): CA 54.645 54.645 56.309 -1.663 RESID 97 (R): CB 30.272 30.272 31.067 -0.794 RESID 97 (R): H 8.694 8.694 8.690 0.004 RESID 98 (E): N 123.119 123.119 118.533 4.586 RESID 98 (E): HA 4.336 4.336 4.677 -0.341 RESID 98 (E): CA 53.838 53.838 54.055 -0.217 RESID 98 (E): CB 29.082 29.082 30.629 -1.547 RESID 98 (E): H 8.695 8.695 8.637 0.058 RESID 99 (P): HA 4.190 4.190 4.400 -0.210 RESID 99 (P): C 177.186 177.186 176.053 1.133 RESID 99 (P): CA 62.489 62.489 63.013 -0.524 RESID 99 (P): CB 33.772 33.772 32.337 1.435 RESID 100 (R): N 121.713 121.713 122.995 -1.282 RESID 100 (R): HA 4.725 4.725 4.997 -0.272 RESID 100 (R): CA 52.959 52.959 55.050 -2.091 RESID 100 (R): CB 28.514 28.514 34.105 -5.591 RESID 100 (R): H 9.784 9.784 9.340 0.444 RESID 101 (G): N 117.130 117.130 110.190 6.940 RESID 101 (G): C 175.896 175.896 175.753 0.143 RESID 101 (G): CA 48.427 48.427 47.556 0.871 RESID 101 (G): H 7.330 7.330 9.040 -1.710 RESID 102 (S): N 114.490 114.490 114.327 0.163 RESID 102 (S): HA 4.117 4.117 4.232 -0.115 RESID 102 (S): C 176.715 176.715 175.246 1.469 RESID 102 (S): CA 60.867 60.867 60.303 0.564 RESID 102 (S): CB 62.489 62.489 63.293 -0.804 RESID 102 (S): H 9.209 9.209 8.152 1.057 RESID 103 (D): N 122.768 122.768 122.156 0.612 RESID 103 (D): HA 4.351 4.351 4.598 -0.247 RESID 103 (D): C 179.667 179.667 178.237 1.430 RESID 103 (D): CA 56.634 56.634 55.783 0.851 RESID 103 (D): CB 35.530 35.530 41.335 -5.805 RESID 103 (D): H 7.060 7.060 7.973 -0.913 RESID 104 (I): N 124.176 124.176 121.474 2.702 RESID 104 (I): HA 2.989 2.989 3.741 -0.752 RESID 104 (I): C 172.498 172.498 176.957 -4.459 RESID 104 (I): CA 63.439 63.439 63.339 0.100 RESID 104 (I): CB 39.544 39.544 37.953 1.591 RESID 104 (I): H 7.218 7.218 8.138 -0.920 RESID 105 (A): N 111.869 111.869 119.837 -7.968 RESID 105 (A): HA 2.258 2.258 4.155 -1.897 RESID 105 (A): C 177.112 177.112 178.296 -1.184 RESID 105 (A): CA 49.599 49.599 52.691 -3.091 RESID 105 (A): CB 17.227 17.227 18.731 -1.504 RESID 105 (A): H 6.879 6.879 7.432 -0.553 RESID 106 (G): N 101.366 101.366 107.015 -5.649 RESID 106 (G): C 173.614 173.614 175.355 -1.741 RESID 106 (G): H 6.865 6.865 7.351 -0.486 RESID 107 (T): N 112.924 112.924 112.507 0.417 RESID 107 (T): HA 4.634 4.634 4.201 0.433 RESID 107 (T): C 176.913 176.913 175.261 1.652 RESID 107 (T): CA 63.210 63.210 64.404 -1.194 RESID 107 (T): CB 69.360 69.360 69.586 -0.226 RESID 107 (T): H 8.137 8.137 8.339 -0.202 RESID 108 (T): N 105.428 105.428 111.334 -5.906 RESID 108 (T): HA 4.549 4.549 4.494 0.055 RESID 108 (T): C 173.068 173.068 173.804 -0.736 RESID 108 (T): CA 60.574 60.574 61.319 -0.745 RESID 108 (T): CB 68.775 68.775 69.554 -0.779 RESID 108 (T): H 7.045 7.045 8.000 -0.955 RESID 109 (S): N 111.365 111.365 117.543 -6.178 RESID 109 (S): HA 5.165 5.165 4.545 0.620 RESID 109 (S): C 173.962 173.962 173.970 -0.008 RESID 109 (S): CA 53.252 53.252 58.149 -4.897 RESID 109 (S): CB 66.139 66.139 63.949 2.190 RESID 109 (S): H 7.040 7.040 7.938 -0.898 RESID 110 (T): N 112.221 112.221 114.777 -2.556 RESID 110 (T): HA 4.592 4.592 4.649 -0.057 RESID 110 (T): C 175.698 175.698 175.444 0.254 RESID 110 (T): CA 59.110 59.110 60.416 -1.306 RESID 110 (T): CB 70.104 70.104 71.683 -1.579 RESID 110 (T): H 8.663 8.663 7.916 0.747 RESID 111 (L): N 121.676 121.676 121.698 -0.022 RESID 111 (L): HA 4.009 4.009 3.889 0.120 RESID 111 (L): C 177.881 177.881 179.001 -1.120 RESID 111 (L): CA 57.938 57.938 59.636 -1.698 RESID 111 (L): CB 40.591 40.591 41.800 -1.209 RESID 111 (L): H 8.697 8.697 8.845 -0.148 RESID 112 (Q): N 114.490 114.490 117.647 -3.157 RESID 112 (Q): HA 3.853 3.853 3.828 0.025 RESID 112 (Q): C 179.394 179.394 177.891 1.503 RESID 112 (Q): CA 59.565 59.565 58.751 0.814 RESID 112 (Q): CB 27.910 27.910 27.548 0.362 RESID 112 (Q): H 8.089 8.089 8.824 -0.735 RESID 113 (E): N 119.877 119.877 120.866 -0.989 RESID 113 (E): HA 3.323 3.323 4.023 -0.700 RESID 113 (E): C 177.059 177.059 178.931 -1.872 RESID 113 (E): H 7.680 7.680 8.301 -0.621 RESID 114 (Q): N 116.439 116.439 119.647 -3.208 RESID 114 (Q): HA 4.207 4.207 3.996 0.211 RESID 114 (Q): C 178.749 178.749 178.485 0.264 RESID 114 (Q): CA 58.974 58.974 59.356 -0.382 RESID 114 (Q): CB 29.528 29.528 28.619 0.909 RESID 114 (Q): H 7.804 7.804 8.521 -0.717 RESID 115 (I): N 117.302 117.302 118.318 -1.016 RESID 115 (I): HA 3.919 3.919 3.903 0.016 RESID 115 (I): C 179.468 179.468 178.218 1.250 RESID 115 (I): CA 62.489 62.489 63.590 -1.101 RESID 115 (I): CB 37.729 37.729 37.098 0.631 RESID 115 (I): H 8.498 8.498 8.127 0.371 RESID 116 (G): N 119.604 119.604 107.840 11.764 RESID 116 (G): C 175.946 175.946 175.741 0.205 RESID 116 (G): CA 48.430 48.430 46.779 1.651 RESID 116 (G): H 8.169 8.169 8.088 0.081 RESID 117 (W): N 121.361 121.361 122.591 -1.230 RESID 117 (W): HA 4.435 4.435 4.378 0.057 RESID 117 (W): C 178.848 178.848 178.748 0.100 RESID 117 (W): CA 62.496 62.496 58.963 3.533 RESID 117 (W): CB 27.323 27.323 30.180 -2.857 RESID 117 (W): H 8.273 8.273 8.068 0.205 RESID 118 (M): N 116.439 116.439 118.980 -2.541 RESID 118 (M): HA 4.051 4.051 4.099 -0.048 RESID 118 (M): C 177.286 177.286 178.028 -0.742 RESID 118 (M): CA 59.565 59.565 59.090 0.475 RESID 118 (M): CB 29.668 29.668 32.452 -2.784 RESID 118 (M): H 8.514 8.514 8.268 0.246 RESID 119 (T): N 103.866 103.866 112.000 -8.134 RESID 119 (T): HA 4.616 4.616 4.302 0.314 RESID 119 (T): C 173.565 173.565 174.912 -1.347 RESID 119 (T): CA 60.574 60.574 63.383 -2.809 RESID 119 (T): CB 69.946 69.946 69.245 0.701 RESID 119 (T): H 7.817 7.817 7.852 -0.035 RESID 120 (H): N 123.205 123.205 119.007 4.198 RESID 120 (H): HA 4.285 4.285 4.768 -0.483 RESID 120 (H): C 171.878 171.878 174.005 -2.127 RESID 120 (H): CA 56.634 56.634 54.104 2.530 RESID 120 (H): H 7.052 7.052 7.729 -0.677 RESID 121 (N): N 119.955 119.955 119.112 0.843 RESID 121 (N): HA 5.079 5.079 5.083 -0.004 RESID 121 (N): CA 48.859 48.859 51.488 -2.629 RESID 121 (N): CB 39.193 39.193 39.431 -0.238 RESID 121 (N): H 7.538 7.538 8.452 -0.914 RESID 122 (P): CB 33.096 33.096 31.234 1.862 RESID 123 (P): HA 4.539 4.539 4.483 0.056 RESID 123 (P): C 176.070 176.070 175.672 0.398 RESID 123 (P): CA 63.668 63.668 63.343 0.325 RESID 123 (P): CB 31.427 31.427 30.794 0.633 RESID 124 (I): N 122.416 122.416 125.018 -2.602 RESID 124 (I): HA 4.185 4.185 4.344 -0.159 RESID 124 (I): CA 59.110 59.110 57.868 1.242 RESID 124 (I): CB 39.193 39.193 38.105 1.088 RESID 124 (I): H 8.276 8.276 7.683 0.593 RESID 125 (P): HA 4.335 4.335 4.453 -0.118 RESID 125 (P): C 176.614 176.614 176.837 -0.223 RESID 125 (P): CA 61.910 61.910 62.275 -0.365 RESID 125 (P): CB 34.358 34.358 32.427 1.931 RESID 126 (V): N 115.115 115.115 124.364 -9.249 RESID 126 (V): HA 3.492 3.492 3.780 -0.288 RESID 126 (V): C 176.393 176.393 177.386 -0.993 RESID 126 (V): CA 64.246 64.246 64.249 -0.003 RESID 126 (V): CB 29.668 29.668 32.212 -2.544 RESID 126 (V): H 8.987 8.987 8.470 0.517 RESID 127 (G): N 106.990 106.990 107.408 -0.418 RESID 127 (G): CA 46.516 46.516 46.801 -0.285 RESID 127 (G): H 7.916 7.916 8.224 -0.308 RESID 128 (E): N 121.676 121.676 122.725 -1.049 RESID 128 (E): HA 4.002 4.002 3.883 0.119 RESID 128 (E): C 179.444 179.444 178.831 0.613 RESID 128 (E): CA 58.817 58.817 59.483 -0.666 RESID 128 (E): CB 29.082 29.082 29.334 -0.251 RESID 128 (E): H 7.403 7.403 8.758 -1.355 RESID 129 (I): N 121.010 121.010 115.505 5.505 RESID 129 (I): HA 3.188 3.188 3.219 -0.031 RESID 129 (I): C 175.971 175.971 177.091 -1.120 RESID 129 (I): CA 65.846 65.846 64.167 1.679 RESID 129 (I): CB 39.058 39.058 37.023 2.035 RESID 129 (I): H 8.152 8.152 7.132 1.020 RESID 130 (Y): N 116.364 116.364 122.143 -5.779 RESID 130 (Y): HA 3.623 3.623 4.194 -0.571 RESID 130 (Y): C 178.526 178.526 177.560 0.966 RESID 130 (Y): H 7.470 7.470 7.335 0.135 RESID 131 (K): N 116.791 116.791 118.917 -2.126 RESID 131 (K): HA 3.678 3.678 3.906 -0.228 RESID 131 (K): C 177.608 177.608 178.576 -0.968 RESID 131 (K): CA 60.731 60.731 59.599 1.132 RESID 131 (K): CB 31.871 31.871 31.599 0.272 RESID 131 (K): H 7.896 7.896 8.811 -0.915 RESID 132 (R): N 117.302 117.302 120.651 -3.349 RESID 132 (R): HA 4.102 4.102 3.920 0.182 RESID 132 (R): CA 58.388 58.388 59.546 -1.158 RESID 132 (R): CB 28.943 28.943 29.973 -1.030 RESID 132 (R): H 7.443 7.443 7.801 -0.358 RESID 133 (W): N 121.361 121.361 118.467 2.894 RESID 133 (W): HA 4.670 4.670 4.429 0.241 RESID 133 (W): C 178.129 178.129 179.055 -0.926 RESID 133 (W): CA 59.110 59.110 59.946 -0.835 RESID 133 (W): CB 27.929 27.929 28.987 -1.058 RESID 133 (W): H 8.062 8.062 7.789 0.273 RESID 134 (I): N 119.252 119.252 119.934 -0.682 RESID 134 (I): HA 3.542 3.542 3.546 -0.004 RESID 134 (I): C 178.129 178.129 178.368 -0.239 RESID 134 (I): CA 65.553 65.553 65.790 -0.237 RESID 134 (I): CB 37.875 37.875 37.671 0.204 RESID 134 (I): H 8.416 8.416 7.860 0.556 RESID 135 (I): N 121.051 121.051 119.929 1.122 RESID 135 (I): HA 3.471 3.471 3.723 -0.252 RESID 135 (I): C 178.625 178.625 177.913 0.712 RESID 135 (I): CA 65.418 65.418 65.508 -0.090 RESID 135 (I): CB 38.472 38.472 37.832 0.640 RESID 135 (I): H 8.681 8.681 8.040 0.641 RESID 136 (L): N 121.715 121.715 121.064 0.651 RESID 136 (L): HA 4.254 4.254 3.960 0.294 RESID 136 (L): C 180.560 180.560 179.107 1.453 RESID 136 (L): CA 58.817 58.817 58.759 0.058 RESID 136 (L): CB 41.244 41.244 41.437 -0.193 RESID 136 (L): H 8.291 8.291 8.310 -0.019 RESID 137 (G): N 107.650 107.650 106.195 1.455 RESID 137 (G): C 175.351 175.351 175.734 -0.383 RESID 137 (G): CA 44.916 44.916 47.163 -2.247 RESID 137 (G): H 8.020 8.020 8.238 -0.218 RESID 138 (L): N 121.051 121.051 122.930 -1.879 RESID 138 (L): HA 3.936 3.936 3.888 0.048 RESID 138 (L): C 178.699 178.699 178.212 0.487 RESID 138 (L): CA 58.974 58.974 57.688 1.286 RESID 138 (L): CB 41.355 41.355 41.701 -0.346 RESID 138 (L): H 9.388 9.388 7.808 1.580 RESID 139 (N): N 115.739 115.739 116.797 -1.058 RESID 139 (N): HA 4.372 4.372 4.278 0.094 RESID 139 (N): C 177.583 177.583 177.353 0.230 RESID 139 (N): CA 57.645 57.645 56.728 0.917 RESID 139 (N): CB 38.388 38.388 38.639 -0.251 RESID 139 (N): H 8.476 8.476 8.304 0.172 RESID 140 (K): N 119.252 119.252 120.388 -1.136 RESID 140 (K): HA 4.096 4.096 3.981 0.115 RESID 140 (K): C 177.558 177.558 179.056 -1.498 RESID 140 (K): CA 59.565 59.565 59.451 0.114 RESID 140 (K): CB 32.599 32.599 32.547 0.052 RESID 140 (K): H 7.523 7.523 7.559 -0.036 RESID 141 (I): N 120.307 120.307 120.603 -0.296 RESID 141 (I): HA 3.753 3.753 3.586 0.167 RESID 141 (I): C 178.055 178.055 177.715 0.340 RESID 141 (I): CA 65.854 65.854 65.461 0.393 RESID 141 (I): CB 37.887 37.887 37.871 0.016 RESID 141 (I): H 7.690 7.690 8.393 -0.703 RESID 142 (V): N 118.900 118.900 118.932 -0.032 RESID 142 (V): HA 3.964 3.964 3.110 0.854 RESID 142 (V): C 178.179 178.179 177.637 0.542 RESID 142 (V): CA 64.862 64.862 66.037 -1.175 RESID 142 (V): CB 31.579 31.579 31.498 0.081 RESID 142 (V): H 8.565 8.565 7.928 0.637 RESID 143 (R): N 117.846 117.846 118.587 -0.741 RESID 143 (R): HA 4.133 4.133 4.202 -0.069 RESID 143 (R): C 178.699 178.699 178.626 0.073 RESID 143 (R): CA 58.393 58.393 58.417 -0.024 RESID 143 (R): H 7.442 7.442 7.754 -0.312 RESID 144 (M): N 117.846 117.846 116.188 1.658 RESID 144 (M): HA 4.177 4.177 4.072 0.105 RESID 144 (M): C 176.715 176.715 176.479 0.236 RESID 144 (M): CA 57.059 57.059 58.781 -1.722 RESID 144 (M): CB 32.599 32.599 33.352 -0.753 RESID 144 (M): H 7.772 7.772 7.304 0.468 RESID 145 (Y): N 116.989 116.989 108.085 8.904 RESID 145 (Y): HA 4.567 4.567 4.722 -0.155 RESID 145 (Y): C 175.673 175.673 175.363 0.310 RESID 145 (Y): CA 57.806 57.806 55.176 2.630 RESID 145 (Y): CB 38.461 38.461 38.844 -0.383 RESID 145 (Y): H 7.903 7.903 6.752 1.151 RESID 146 (S): N 117.315 117.315 116.466 0.849 RESID 146 (S): HA 4.753 4.753 4.921 -0.168 RESID 146 (S): CA 55.888 55.888 55.096 0.792 RESID 146 (S): CB 63.503 63.503 64.204 -0.701 RESID 146 (S): H 7.782 7.782 7.500 0.282 RESID 147 (P): HA 4.112 4.112 4.545 -0.433 RESID 147 (P): C 177.360 177.360 177.192 0.168 RESID 147 (P): CA 62.489 62.489 65.087 -2.598 RESID 147 (P): CB 31.142 31.142 31.913 -0.770 RESID 148 (T): N 114.330 114.330 109.727 4.603 RESID 148 (T): HA 4.215 4.215 4.487 -0.272 RESID 148 (T): C 174.234 174.234 175.519 -1.285 RESID 148 (T): CA 61.910 61.910 64.105 -2.195 RESID 148 (T): CB 68.944 68.944 69.632 -0.688 RESID 148 (T): H 8.090 8.090 7.922 0.168 RESID 149 (S): N 116.989 116.989 117.477 -0.488 RESID 149 (S): HA 4.455 4.455 4.335 0.120 RESID 149 (S): C 178.575 178.575 175.974 2.601 RESID 149 (S): CA 57.499 57.499 60.820 -3.321 RESID 149 (S): CB 64.089 64.089 62.885 1.204 RESID 149 (S): H 8.250 8.250 8.395 -0.145 RESID 150 (I): N 122.301 122.301 122.132 0.169 RESID 150 (I): HA 4.074 4.074 3.740 0.334 RESID 150 (I): C 178.451 178.451 178.033 0.418 RESID 150 (I): CA 60.867 60.867 64.107 -3.240 RESID 150 (I): CB 40.220 40.220 37.015 3.205 RESID 150 (I): H 7.877 7.877 8.353 -0.476 RESID 151 (L): N 118.864 118.864 117.568 1.296 RESID 151 (L): HA 3.853 3.853 4.246 -0.393 RESID 151 (L): C 177.608 177.608 177.176 0.432 RESID 151 (L): CA 57.217 57.217 57.172 0.045 RESID 151 (L): CB 40.788 40.788 41.339 -0.551 RESID 151 (L): H 7.544 7.544 7.835 -0.291 RESID 152 (D): N 115.736 115.736 118.682 -2.946 RESID 152 (D): HA 4.624 4.624 4.682 -0.058 RESID 152 (D): C 175.772 175.772 176.431 -0.659 RESID 152 (D): CA 53.252 53.252 55.580 -2.328 RESID 152 (D): CB 40.410 40.410 41.701 -1.291 RESID 152 (D): H 7.610 7.610 8.192 -0.582 RESID 153 (I): N 121.699 121.699 121.289 0.410 RESID 153 (I): HA 4.151 4.151 4.360 -0.209 RESID 153 (I): C 173.713 173.713 175.214 -1.501 RESID 153 (I): CA 59.402 59.402 59.892 -0.490 RESID 153 (I): CB 35.093 35.093 35.068 0.025 RESID 153 (I): H 7.406 7.406 7.330 0.076 RESID 154 (R): N 124.877 124.877 123.353 1.524 RESID 154 (R): HA 4.750 4.750 4.424 0.326 RESID 154 (R): C 175.723 175.723 175.325 0.398 RESID 154 (R): CA 53.838 53.838 54.500 -0.662 RESID 154 (R): CB 30.272 30.272 31.963 -1.691 RESID 154 (R): H 8.193 8.193 7.719 0.474 RESID 155 (Q): N 126.363 126.363 123.359 3.004 RESID 155 (Q): HA 3.720 3.720 4.162 -0.443 RESID 155 (Q): C 177.037 177.037 175.556 1.481 RESID 155 (Q): CA 54.875 54.875 54.509 0.366 RESID 155 (Q): CB 26.151 26.151 28.825 -2.674 RESID 155 (Q): H 7.647 7.647 8.245 -0.598 RESID 156 (G): N 116.439 116.439 114.416 2.023 RESID 156 (G): CA 44.465 44.465 43.385 1.080 RESID 156 (G): H 9.772 9.772 8.063 1.709 RESID 157 (P): HA 4.372 4.372 4.340 0.032 RESID 157 (P): C 178.551 178.551 177.297 1.254 RESID 157 (P): CA 64.832 64.832 64.654 0.178 RESID 157 (P): CB 30.857 30.857 31.977 -1.119 RESID 158 (K): N 116.364 116.364 117.980 -1.616 RESID 158 (K): HA 4.277 4.277 4.513 -0.236 RESID 158 (K): C 175.499 175.499 176.169 -0.670 RESID 158 (K): CA 54.423 54.423 55.685 -1.262 RESID 158 (K): CB 31.427 31.427 33.916 -2.489 RESID 158 (K): H 8.511 8.511 8.397 0.114 RESID 159 (E): N 125.580 125.580 121.745 3.835 RESID 159 (E): HA 4.537 4.537 4.648 -0.111 RESID 159 (E): CA 54.874 54.874 53.950 0.924 RESID 159 (E): CB 30.993 30.993 30.117 0.876 RESID 159 (E): H 6.922 6.922 7.750 -0.828 RESID 160 (P): HA 4.556 4.556 4.597 -0.041 RESID 160 (P): C 177.410 177.410 176.847 0.563 RESID 161 (F): N 128.041 128.041 129.020 -0.979 RESID 161 (F): HA 4.381 4.381 4.584 -0.203 RESID 161 (F): C 176.740 176.740 177.349 -0.609 RESID 161 (F): CA 61.910 61.910 60.097 1.813 RESID 161 (F): CB 38.608 38.608 39.490 -0.882 RESID 161 (F): H 9.424 9.424 8.976 0.449 RESID 162 (R): N 115.115 115.115 119.967 -4.852 RESID 162 (R): HA 3.711 3.711 3.992 -0.281 RESID 162 (R): C 177.162 177.162 178.031 -0.869 RESID 162 (R): CA 59.695 59.695 59.723 -0.028 RESID 162 (R): CB 29.646 29.646 29.071 0.575 RESID 162 (R): H 8.989 8.989 8.652 0.337 RESID 163 (D): N 118.239 118.239 117.789 0.450 RESID 163 (D): HA 4.302 4.302 4.370 -0.068 RESID 163 (D): C 178.055 178.055 178.657 -0.602 RESID 163 (D): CA 56.474 56.474 57.272 -0.798 RESID 163 (D): CB 39.644 39.644 39.997 -0.353 RESID 163 (D): H 6.863 6.863 8.447 -1.583 RESID 164 (Y): N 124.174 124.174 120.464 3.710 RESID 164 (Y): HA 4.455 4.455 4.146 0.309 RESID 164 (Y): C 177.459 177.459 178.474 -1.015 RESID 164 (Y): CA 57.217 57.217 61.787 -4.570 RESID 164 (Y): CB 37.729 37.729 38.572 -0.843 RESID 164 (Y): H 7.469 7.469 7.827 -0.357 RESID 165 (V): N 119.955 119.955 118.243 1.712 RESID 165 (V): HA 2.690 2.690 3.534 -0.844 RESID 165 (V): C 177.658 177.658 177.474 0.184 RESID 165 (V): CA 66.013 66.013 66.750 -0.737 RESID 165 (V): CB 30.857 30.857 30.703 0.154 RESID 165 (V): H 8.153 8.153 8.319 -0.166 RESID 166 (D): N 117.302 117.302 119.747 -2.445 RESID 166 (D): HA 4.389 4.389 3.942 0.447 RESID 166 (D): C 176.219 176.219 178.344 -2.125 RESID 166 (D): CA 57.220 57.220 57.083 0.137 RESID 166 (D): CB 40.220 40.220 40.772 -0.552 RESID 166 (D): H 7.444 7.444 7.733 -0.289 RESID 167 (R): N 119.489 119.489 117.954 1.535 RESID 167 (R): HA 4.114 4.114 4.000 0.114 RESID 167 (R): C 176.293 176.293 178.443 -2.150 RESID 167 (R): CA 59.402 59.402 57.223 2.179 RESID 167 (R): CB 30.114 30.114 29.423 0.691 RESID 167 (R): H 7.845 7.845 7.500 0.345 RESID 168 (F): N 123.864 123.864 122.995 0.869 RESID 168 (F): HA 3.804 3.804 4.152 -0.348 RESID 168 (F): C 177.087 177.087 176.820 0.267 RESID 168 (F): CA 61.453 61.453 61.684 -0.231 RESID 168 (F): CB 36.715 36.715 38.801 -2.086 RESID 168 (F): H 8.912 8.912 7.704 1.208 RESID 169 (Y): N 116.052 116.052 115.342 0.710 RESID 169 (Y): HA 4.033 4.033 4.407 -0.374 RESID 169 (Y): C 175.673 175.673 177.708 -2.035 RESID 169 (Y): CA 61.317 61.317 58.768 2.549 RESID 169 (Y): CB 36.703 36.703 37.123 -0.420 RESID 169 (Y): H 8.517 8.517 7.724 0.793 RESID 170 (K): N 121.676 121.676 121.016 0.660 RESID 170 (K): HA 3.978 3.978 4.027 -0.049 RESID 170 (K): C 176.219 176.219 178.413 -2.194 RESID 170 (K): CA 59.695 59.695 60.100 -0.405 RESID 170 (K): CB 31.871 31.871 32.071 -0.200 RESID 170 (K): H 8.295 8.295 7.241 1.054 RESID 171 (T): N 116.791 116.791 115.655 1.136 RESID 171 (T): HA 3.951 3.951 4.050 -0.099 RESID 171 (T): C 179.096 179.096 176.254 2.842 RESID 171 (T): CA 66.432 66.432 66.204 0.228 RESID 171 (T): CB 67.896 67.896 68.722 -0.826 RESID 171 (T): H 7.607 7.607 7.750 -0.143 RESID 172 (L): N 122.768 122.768 121.731 1.037 RESID 172 (L): HA 3.820 3.820 4.270 -0.450 RESID 172 (L): C 176.913 176.913 178.661 -1.748 RESID 172 (L): CA 57.352 57.352 57.819 -0.467 RESID 172 (L): CB 41.537 41.537 42.200 -0.663 RESID 172 (L): H 7.874 7.874 7.510 0.364 RESID 173 (R): N 116.663 116.663 119.148 -2.485 RESID 173 (R): HA 4.135 4.135 4.152 -0.017 RESID 173 (R): C 178.055 178.055 177.812 0.243 RESID 173 (R): CA 57.645 57.645 58.100 -0.455 RESID 173 (R): CB 29.235 29.235 30.183 -0.948 RESID 173 (R): H 7.899 7.899 8.250 -0.351 RESID 174 (A): N 121.051 121.051 121.070 -0.019 RESID 174 (A): HA 4.210 4.210 4.153 0.057 RESID 174 (A): C 175.648 175.648 177.609 -1.961 RESID 174 (A): CA 52.959 52.959 53.743 -0.784 RESID 174 (A): CB 17.520 17.520 18.872 -1.352 RESID 174 (A): H 7.520 7.520 7.574 -0.054 RESID 175 (E): N 117.846 117.846 117.604 0.242 RESID 175 (E): HA 4.239 4.239 4.305 -0.066 RESID 175 (E): C 176.765 176.765 175.536 1.229 RESID 175 (E): CA 55.888 55.888 55.341 0.547 RESID 175 (E): CB 29.082 29.082 30.247 -1.165 RESID 175 (E): H 7.782 7.782 7.535 0.247 RESID 176 (Q): N 118.239 118.239 118.942 -0.703 RESID 176 (Q): HA 4.163 4.163 4.570 -0.407 RESID 176 (Q): C 178.551 178.551 174.341 4.210 RESID 176 (Q): CA 55.595 55.595 55.364 0.231 RESID 176 (Q): CB 27.982 27.982 30.263 -2.281 RESID 176 (Q): H 8.089 8.089 8.450 -0.361 RESID 177 (A): N 122.768 122.768 126.530 -3.762 RESID 177 (A): HA 4.285 4.285 4.685 -0.400 RESID 177 (A): C 176.616 176.616 176.033 0.583 RESID 177 (A): CA 53.720 53.720 52.330 1.391 RESID 177 (A): CB 17.944 17.944 20.884 -2.940 RESID 177 (A): H 7.859 7.859 8.275 -0.416 RESID 178 (S): N 114.490 114.490 116.096 -1.606 RESID 178 (S): HA 4.356 4.356 4.732 -0.376 RESID 178 (S): C 174.706 174.706 173.778 0.928 RESID 178 (S): CA 57.645 57.645 58.842 -1.197 RESID 178 (S): CB 63.796 63.796 63.519 0.277 RESID 178 (S): H 8.086 8.086 8.351 -0.265 RESID 179 (Q): N 120.739 120.739 123.011 -2.272 RESID 179 (Q): HA 4.135 4.135 4.351 -0.216 RESID 179 (Q): C 177.286 177.286 174.807 2.479 RESID 179 (Q): CA 56.474 56.474 56.964 -0.490 RESID 179 (Q): CB 28.064 28.064 29.127 -1.063 RESID 179 (Q): H 8.469 8.469 8.123 0.346 RESID 180 (E): N 118.864 118.864 119.066 -0.202 RESID 180 (E): HA 4.199 4.199 4.446 -0.247 RESID 180 (E): C 177.583 177.583 175.808 1.775 RESID 180 (E): CA 57.059 57.059 56.253 0.806 RESID 180 (E): CB 28.650 28.650 31.059 -2.409 RESID 180 (E): H 8.387 8.387 8.484 -0.097 RESID 181 (V): N 120.114 120.114 117.181 2.933 RESID 181 (V): HA 3.917 3.917 4.266 -0.349 RESID 181 (V): C 178.228 178.228 175.714 2.514 RESID 181 (V): CA 62.917 62.917 61.938 0.979 RESID 181 (V): CB 31.647 31.647 31.055 0.592 RESID 181 (V): H 7.685 7.685 7.823 -0.138 RESID 182 (K): N 118.552 118.552 123.046 -4.494 RESID 182 (K): HA 4.129 4.129 4.423 -0.294 RESID 182 (K): C 177.930 177.930 176.697 1.233 RESID 182 (K): CA 56.766 56.766 57.090 -0.324 RESID 182 (K): CB 31.579 31.579 33.369 -1.790 RESID 182 (K): H 8.447 8.447 7.959 0.488 RESID 183 (N): N 118.864 118.864 116.699 2.165 RESID 183 (N): HA 4.670 4.670 4.814 -0.144 RESID 183 (N): C 178.327 178.327 175.699 2.628 RESID 183 (N): CA 53.545 53.545 54.667 -1.122 RESID 183 (N): CB 37.729 37.729 39.837 -2.108 RESID 183 (N): H 8.464 8.464 8.334 0.130 RESID 184 (A): N 122.301 122.301 123.903 -1.602 RESID 184 (A): HA 4.187 4.187 3.955 0.232 RESID 184 (A): C 175.896 175.896 178.656 -2.760 RESID 184 (A): CA 52.666 52.666 54.755 -2.089 RESID 184 (A): CB 17.520 17.520 18.448 -0.928 RESID 184 (A): H 8.087 8.087 8.768 -0.681 RESID 185 (A): N 121.989 121.989 119.323 2.666 RESID 185 (A): HA 4.295 4.295 3.990 0.305 RESID 185 (A): C 176.070 176.070 179.233 -3.163 RESID 185 (A): CA 52.959 52.959 54.479 -1.520 RESID 185 (A): CB 17.227 17.227 18.203 -0.977 RESID 185 (A): H 8.254 8.254 8.487 -0.233 RESID 186 (T): N 114.177 114.177 114.811 -0.634 RESID 186 (T): HA 3.932 3.932 4.138 -0.206 RESID 186 (T): C 180.064 180.064 176.732 3.332 RESID 186 (T): CA 64.246 64.246 66.565 -2.319 RESID 186 (T): CB 68.482 68.482 68.952 -0.470 RESID 186 (T): H 8.093 8.093 7.694 0.399 RESID 187 (E): N 118.864 118.864 122.100 -3.236 RESID 187 (E): HA 4.037 4.037 3.928 0.109 RESID 187 (E): C 177.831 177.831 178.768 -0.937 RESID 187 (E): CA 58.524 58.524 60.194 -1.670 RESID 187 (E): CB 28.064 28.064 29.221 -1.157 RESID 187 (E): H 8.398 8.398 8.259 0.139 RESID 188 (T): N 111.677 111.677 116.662 -4.985 RESID 188 (T): HA 3.956 3.956 4.045 -0.089 RESID 188 (T): C 176.268 176.268 176.638 -0.370 RESID 188 (T): CA 64.381 64.381 65.915 -1.534 RESID 188 (T): CB 68.482 68.482 68.444 0.038 RESID 188 (T): H 7.636 7.636 7.870 -0.234 RESID 189 (L): N 122.301 122.301 122.037 0.264 RESID 189 (L): HA 4.105 4.105 4.047 0.058 RESID 189 (L): C 177.261 177.261 178.469 -1.208 RESID 189 (L): CA 56.766 56.766 58.363 -1.597 RESID 189 (L): CB 41.829 41.829 42.050 -0.221 RESID 189 (L): H 7.878 7.878 7.409 0.469 RESID 190 (L): N 119.489 119.489 120.121 -0.632 RESID 190 (L): HA 3.521 3.521 3.135 0.386 RESID 190 (L): C 177.583 177.583 178.453 -0.870 RESID 190 (L): CA 57.220 57.220 57.638 -0.418 RESID 190 (L): CB 41.392 41.392 41.329 0.063 RESID 190 (L): H 7.512 7.512 8.187 -0.675 RESID 191 (V): N 116.364 116.364 117.569 -1.205 RESID 191 (V): HA 3.604 3.604 3.647 -0.043 RESID 191 (V): C 177.286 177.286 177.685 -0.399 RESID 191 (V): CA 66.013 66.013 65.808 0.205 RESID 191 (V): CB 31.286 31.286 31.168 0.118 RESID 191 (V): H 7.480 7.480 8.202 -0.722 RESID 192 (Q): N 116.403 116.403 117.357 -0.954 RESID 192 (Q): HA 3.831 3.831 4.097 -0.266 RESID 192 (Q): C 177.534 177.534 177.940 -0.406 RESID 192 (Q): CA 58.974 58.974 58.101 0.873 RESID 192 (Q): CB 30.857 30.857 28.917 1.940 RESID 192 (Q): H 7.765 7.765 7.821 -0.056 RESID 193 (N): N 115.115 115.115 117.609 -2.494 RESID 193 (N): HA 4.827 4.827 4.528 0.299 RESID 193 (N): C 181.379 181.379 175.013 6.366 RESID 193 (N): CA 52.080 52.080 55.626 -3.546 RESID 193 (N): CB 37.729 37.729 39.372 -1.643 RESID 193 (N): H 7.768 7.768 8.261 -0.493 RESID 194 (A): N 124.176 124.176 121.489 2.687 RESID 194 (A): HA 4.270 4.270 4.194 0.076 RESID 194 (A): C 175.648 175.648 176.425 -0.777 RESID 194 (A): CA 51.202 51.202 52.066 -0.864 RESID 194 (A): CB 18.556 18.556 19.494 -0.938 RESID 194 (A): H 7.217 7.217 7.476 -0.259 RESID 195 (N): N 119.177 119.177 116.939 2.238 RESID 195 (N): HA 4.534 4.534 4.460 0.074 RESID 195 (N): CA 50.909 50.909 51.656 -0.747 RESID 195 (N): CB 34.800 34.800 37.148 -2.348 RESID 195 (N): H 8.992 8.992 8.216 0.776 RESID 196 (P): HA 4.269 4.269 4.215 0.054 RESID 196 (P): C 178.824 178.824 178.518 0.306 RESID 196 (P): CA 65.553 65.553 65.572 -0.019 RESID 196 (P): CB 31.579 31.579 32.026 -0.447 RESID 197 (D): N 114.802 114.802 118.854 -4.052 RESID 197 (D): HA 4.292 4.292 4.341 -0.049 RESID 197 (D): C 179.022 179.022 178.123 0.899 RESID 197 (D): CA 56.307 56.307 57.509 -1.202 RESID 197 (D): CB 40.806 40.806 40.575 0.231 RESID 197 (D): H 7.623 7.623 8.754 -1.131 RESID 198 (C): N 115.739 115.739 118.510 -2.771 RESID 198 (C): HA 4.243 4.243 4.015 0.228 RESID 198 (C): C 176.343 176.343 176.507 -0.164 RESID 198 (C): CA 62.917 62.917 61.489 1.428 RESID 198 (C): CB 27.323 27.323 26.957 0.366 RESID 198 (C): H 8.469 8.469 7.753 0.716 RESID 199 (K): N 121.051 121.051 120.755 0.296 RESID 199 (K): HA 4.202 4.202 3.891 0.311 RESID 199 (K): C 176.616 176.616 178.710 -2.094 RESID 199 (K): CA 59.560 59.560 59.685 -0.125 RESID 199 (K): CB 31.579 31.579 31.893 -0.314 RESID 199 (K): H 9.401 9.401 7.528 1.873 RESID 200 (T): N 112.302 112.302 115.617 -3.315 RESID 200 (T): HA 3.728 3.728 3.917 -0.189 RESID 200 (T): C 176.318 176.318 176.338 -0.020 RESID 200 (T): CA 66.139 66.139 67.342 -1.203 RESID 200 (T): CB 68.189 68.189 68.804 -0.615 RESID 200 (T): H 7.512 7.512 7.724 -0.212 RESID 201 (I): N 121.676 121.676 121.236 0.440 RESID 201 (I): HA 3.587 3.587 3.731 -0.144 RESID 201 (I): C 177.261 177.261 177.676 -0.415 RESID 201 (I): CA 64.246 64.246 65.012 -0.766 RESID 201 (I): CB 37.143 37.143 37.774 -0.631 RESID 201 (I): H 6.704 6.704 7.325 -0.621 RESID 202 (L): N 118.239 118.239 120.991 -2.752 RESID 202 (L): HA 3.682 3.682 3.955 -0.273 RESID 202 (L): C 178.228 178.228 178.525 -0.297 RESID 202 (L): CA 56.766 56.766 57.879 -1.113 RESID 202 (L): CB 41.829 41.829 41.018 0.811 RESID 202 (L): H 8.421 8.421 8.254 0.167 RESID 203 (K): N 118.425 118.425 119.542 -1.117 RESID 203 (K): HA 3.936 3.936 4.014 -0.078 RESID 203 (K): C 178.253 178.253 178.653 -0.400 RESID 203 (K): CA 58.231 58.231 59.338 -1.107 RESID 203 (K): CB 30.993 30.993 32.292 -1.299 RESID 203 (K): H 8.403 8.403 8.130 0.273 RESID 204 (A): N 119.177 119.177 121.416 -2.239 RESID 204 (A): HA 4.181 4.181 4.282 -0.101 RESID 204 (A): C 178.699 178.699 178.853 -0.154 RESID 204 (A): CA 53.116 53.116 53.645 -0.529 RESID 204 (A): CB 17.227 17.227 18.640 -1.413 RESID 204 (A): H 7.061 7.061 7.443 -0.382 RESID 205 (L): N 117.302 117.302 119.318 -2.016 RESID 205 (L): HA 4.094 4.094 4.207 -0.113 RESID 205 (L): C 178.303 178.303 177.198 1.105 RESID 205 (L): CA 56.045 56.045 55.413 0.631 RESID 205 (L): CB 41.392 41.392 42.830 -1.438 RESID 205 (L): H 7.329 7.329 7.574 -0.245 RESID 206 (G): N 103.866 103.866 106.855 -2.989 RESID 206 (G): CA 43.880 43.880 44.066 -0.186 RESID 206 (G): H 7.355 7.355 7.601 -0.245 RESID 207 (P): HA 4.451 4.451 4.434 0.017 RESID 207 (P): C 178.055 178.055 177.591 0.464 RESID 207 (P): CA 62.917 62.917 62.877 0.041 RESID 207 (P): CB 30.700 30.700 32.100 -1.400 RESID 208 (G): N 109.178 109.178 106.802 2.376 RESID 208 (G): CA 44.758 44.758 45.393 -0.635 RESID 208 (G): H 8.684 8.684 8.617 0.067 RESID 209 (A): N 122.926 122.926 121.940 0.986 RESID 209 (A): HA 4.337 4.337 4.239 0.098 RESID 209 (A): C 177.608 177.608 176.874 0.734 RESID 209 (A): CA 52.531 52.531 52.672 -0.141 RESID 209 (A): CB 17.970 17.970 19.701 -1.731 RESID 209 (A): H 7.053 7.053 7.607 -0.554 RESID 210 (T): N 112.615 112.615 113.301 -0.686 RESID 210 (T): HA 4.356 4.356 4.418 -0.062 RESID 210 (T): C 174.904 174.904 176.278 -1.374 RESID 210 (T): CA 59.560 59.560 60.531 -0.971 RESID 210 (T): CB 70.703 70.703 70.698 0.005 RESID 210 (T): H 8.467 8.467 7.709 0.758 RESID 211 (L): N 121.989 121.989 120.875 1.114 RESID 211 (L): HA 4.262 4.262 4.001 0.261 RESID 211 (L): C 179.002 179.002 178.347 0.655 RESID 211 (L): CA 57.352 57.352 58.877 -1.525 RESID 211 (L): CB 40.072 40.072 41.071 -0.999 RESID 211 (L): H 8.837 8.837 8.539 0.298 RESID 212 (E): N 117.011 117.011 118.894 -1.883 RESID 212 (E): HA 3.943 3.943 3.940 0.003 RESID 212 (E): C 181.230 181.230 178.189 3.041 RESID 212 (E): CA 59.695 59.695 58.714 0.981 RESID 212 (E): CB 28.357 28.357 28.348 0.009 RESID 212 (E): H 8.505 8.505 8.397 0.108 RESID 213 (E): N 120.427 120.427 120.973 -0.546 RESID 213 (E): HA 3.874 3.874 4.087 -0.213 RESID 213 (E): C 180.014 180.014 178.954 1.060 RESID 213 (E): CA 58.524 58.524 58.906 -0.382 RESID 213 (E): CB 29.384 29.384 29.523 -0.139 RESID 213 (E): H 7.690 7.690 7.444 0.246 RESID 214 (M): N 118.552 118.552 118.976 -0.424 RESID 214 (M): HA 4.019 4.019 3.981 0.038 RESID 214 (M): C 177.335 177.335 178.517 -1.182 RESID 214 (M): CA 59.695 59.695 60.004 -0.309 RESID 214 (M): CB 32.164 32.164 32.706 -0.542 RESID 214 (M): H 8.446 8.446 8.611 -0.165 RESID 215 (M): N 116.364 116.364 119.029 -2.665 RESID 215 (M): HA 4.119 4.119 4.178 -0.059 RESID 215 (M): C 174.284 174.284 178.109 -3.825 RESID 215 (M): CA 58.524 58.524 59.974 -1.450 RESID 215 (M): CB 31.871 31.871 32.539 -0.668 RESID 215 (M): H 8.514 8.514 8.392 0.122 RESID 216 (T): N 116.052 116.052 116.162 -0.110 RESID 216 (T): HA 3.788 3.788 3.958 -0.170 RESID 216 (T): C 176.616 176.616 176.436 0.180 RESID 216 (T): CA 65.553 65.553 67.150 -1.597 RESID 216 (T): CB 67.896 67.896 68.279 -0.383 RESID 216 (T): H 8.255 8.255 7.776 0.479 RESID 217 (A): N 122.301 122.301 123.902 -1.601 RESID 217 (A): HA 4.229 4.229 4.146 0.083 RESID 217 (A): C 180.064 180.064 179.233 0.831 RESID 217 (A): CA 54.289 54.289 55.123 -0.834 RESID 217 (A): CB 18.106 18.106 18.046 0.060 RESID 217 (A): H 7.874 7.874 7.991 -0.117 RESID 218 (C): N 110.115 110.115 116.064 -5.949 RESID 218 (C): HA 4.302 4.302 3.969 0.333 RESID 218 (C): C 175.400 175.400 176.223 -0.823 RESID 218 (C): CA 59.565 59.565 62.300 -2.735 RESID 218 (C): CB 27.949 27.949 27.704 0.245 RESID 218 (C): H 7.271 7.271 7.951 -0.680 RESID 219 (Q): N 121.364 121.364 116.810 4.554 RESID 219 (Q): HA 4.186 4.186 4.219 -0.033 RESID 219 (Q): C 176.442 176.442 177.829 -1.387 RESID 219 (Q): CA 57.803 57.803 57.724 0.079 RESID 219 (Q): CB 27.920 27.920 28.950 -1.030 RESID 219 (Q): H 7.425 7.425 7.767 -0.342 RESID 220 (G): N 109.490 109.490 108.820 0.670 RESID 220 (G): C 177.355 177.355 174.915 2.440 RESID 220 (G): CA 44.465 44.465 45.731 -1.266 RESID 220 (G): H 8.597 8.597 8.152 0.445 RESID 221 (V): N 120.114 120.114 121.372 -1.258 RESID 221 (V): HA 3.888 3.888 4.147 -0.259 RESID 221 (V): C 176.938 176.938 176.550 0.388 RESID 221 (V): CA 62.624 62.624 62.384 0.240 RESID 221 (V): CB 30.407 30.407 32.866 -2.459 RESID 221 (V): H 7.284 7.284 7.420 -0.136 RESID 222 (G): N 115.427 115.427 113.045 2.382 RESID 222 (G): C 174.036 174.036 174.393 -0.357 RESID 222 (G): CA 44.173 44.173 45.819 -1.646 RESID 222 (G): H 8.665 8.665 8.657 0.008 RESID 223 (G): N 107.928 107.928 108.190 -0.262 RESID 223 (G): CA 43.158 43.158 44.392 -1.234 RESID 223 (G): H 7.913 7.913 7.771 0.142 RESID 224 (P): HA 4.418 4.418 4.525 -0.107 RESID 224 (P): C 177.806 177.806 177.130 0.676 RESID 224 (P): CA 62.624 62.624 64.327 -1.703 RESID 224 (P): CB 30.441 30.441 32.646 -2.205 RESID 225 (G): N 108.553 108.553 104.835 3.718 RESID 225 (G): C 173.962 173.962 173.559 0.403 RESID 225 (G): CA 44.758 44.758 44.789 -0.031 RESID 225 (G): H 8.449 8.449 8.407 0.042 RESID 226 (H): N 118.239 118.239 119.182 -0.943 RESID 226 (H): HA 4.584 4.584 4.582 0.002 RESID 226 (H): C 174.433 174.433 175.755 -1.322 RESID 226 (H): CA 55.302 55.302 56.360 -1.058 RESID 226 (H): CB 29.100 29.100 30.436 -1.336 RESID 226 (H): H 8.156 8.156 8.237 -0.081 RESID 227 (K): N 121.676 121.676 124.327 -2.651 RESID 227 (K): HA 4.290 4.290 4.308 -0.018 RESID 227 (K): C 175.896 175.896 175.987 -0.091 RESID 227 (K): CA 55.595 55.595 55.937 -0.342 RESID 227 (K): CB 30.407 30.407 33.101 -2.694 RESID 227 (K): H 8.313 8.313 8.239 0.074 RESID 228 (A): N 124.801 124.801 123.854 0.947 RESID 228 (A): HA 4.229 4.229 4.301 -0.072 RESID 228 (A): C 177.509 177.509 178.078 -0.569 RESID 228 (A): CA 51.202 51.202 52.318 -1.116 RESID 228 (A): CB 17.813 17.813 19.303 -1.490 RESID 228 (A): H 8.283 8.283 8.251 0.032 RESID 229 (R): N 120.427 120.427 121.848 -1.421 RESID 229 (R): HA 4.326 4.326 4.243 0.083 RESID 229 (R): C 176.045 176.045 176.254 -0.209 RESID 229 (R): CA 55.302 55.302 56.107 -0.805 RESID 229 (R): CB 28.064 28.064 30.907 -2.843 RESID 229 (R): H 8.328 8.328 8.401 -0.073 RESID 230 (V): N 121.051 121.051 122.338 -1.287 RESID 230 (V): HA 4.067 4.067 4.127 -0.060 RESID 230 (V): C 173.143 173.143 176.501 -3.358 RESID 230 (V): CA 61.745 61.745 62.523 -0.778 RESID 230 (V): CB 31.579 31.579 30.469 1.110 RESID 230 (V): H 8.043 8.043 8.385 -0.342 N HA C CA CB H RESID 2 (I): -1.826 -0.045 0.089 -1.032 -3.151 0.815 RESID 3 (V): 0.045 -0.588 -0.667 1.191 -2.504 0.323 RESID 4 (Q): 3.721 -0.433 1.677 1.608 0.015 0.044 RESID 5 (N): 3.591 0.164 -3.687 0.789 -0.628 0.107 RESID 6 (L): -2.951 0.043 0.462 -1.500 0.476 -0.444 RESID 7 (Q): -0.786 0.086 -0.406 -1.254 0.713 -0.771 RESID 8 (G): 1.263 ----- 0.799 0.126 ----- 0.371 RESID 9 (Q): -0.082 -0.078 0.217 0.410 0.032 -0.193 RESID 10 (M): -4.281 0.267 -1.856 -1.229 -0.644 -0.256 RESID 11 (V): 1.122 -0.605 0.835 2.700 -2.941 -0.199 RESID 12 (H): -3.977 -0.023 -0.170 -0.868 -1.161 0.116 RESID 13 (Q): -1.554 0.031 -1.355 -0.865 0.961 0.100 RESID 14 (A): -0.248 0.137 0.096 0.503 -1.757 -0.026 RESID 15 (I): 2.024 -0.021 -1.823 -1.875 -0.546 -0.474 RESID 16 (S): 1.108 -0.222 ----- 0.745 -0.537 -0.010 RESID 17 (P): ----- -0.270 -0.343 -0.430 -0.599 ----- RESID 18 (R): -3.153 -0.063 0.625 -1.440 -0.540 -0.913 RESID 19 (T): 4.719 -0.340 0.112 -2.111 0.641 -0.308 RESID 20 (L): -1.677 -0.400 -0.472 -0.540 -1.080 0.219 RESID 21 (N): -0.562 -0.210 -1.946 -0.425 1.622 -0.089 RESID 22 (A): -2.585 -0.025 0.537 0.155 -0.304 -0.551 RESID 23 (W): 0.803 0.183 -2.449 -2.580 0.543 -0.422 RESID 24 (V): -2.737 0.268 0.082 0.622 1.507 1.089 RESID 25 (K): -3.876 -0.062 -0.023 -0.061 -1.979 -0.039 RESID 26 (V): -1.379 0.001 -0.820 -1.317 -0.972 -0.347 RESID 27 (V): -0.267 -1.257 2.096 0.112 -1.991 -0.919 RESID 28 (E): 1.095 -0.090 -0.275 0.286 0.161 0.308 RESID 29 (E): -4.390 -0.062 0.949 -0.641 1.224 0.004 RESID 30 (K): -3.011 -0.323 0.642 2.172 0.475 0.700 RESID 31 (A): 0.631 -0.161 -3.756 -2.128 -0.281 -0.090 RESID 32 (F): -5.834 -0.016 -1.451 1.181 1.586 -0.801 RESID 33 (S): -3.311 0.279 ----- -1.591 0.345 -0.984 RESID 34 (P): ----- -0.155 -0.110 1.170 -0.285 ----- RESID 35 (E): -1.169 -0.230 1.892 1.652 1.188 -0.211 RESID 36 (V): -4.144 0.126 1.048 -0.199 -0.366 0.768 RESID 37 (I): -1.995 0.171 ----- 0.038 6.597 -0.293 RESID 38 (P): ----- 0.174 1.185 -1.635 -1.077 ----- RESID 39 (M): -3.232 0.157 -2.894 -0.280 -0.592 -0.974 RESID 40 (F): 3.254 0.190 0.374 2.219 5.003 -0.053 RESID 41 (S): -1.793 -0.237 -0.713 0.514 -1.493 0.477 RESID 42 (A): -2.686 -0.127 0.258 0.546 -0.951 -0.274 RESID 43 (L): -1.713 -0.074 -1.629 0.632 -0.139 -0.278 RESID 44 (S): -3.620 -0.043 0.853 -1.341 -0.259 -0.625 RESID 45 (E): 2.609 -0.083 0.780 0.245 -0.839 -0.215 RESID 46 (G): 1.987 ----- -0.217 0.066 ----- 0.637 RESID 47 (A): -4.912 0.205 0.821 -0.019 -0.338 -0.311 RESID 48 (T): -8.967 -0.104 ----- 0.871 -1.863 1.094 RESID 49 (P): ----- ----- 1.036 ----- ----- ----- RESID 50 (Q): -0.009 0.052 2.914 0.950 -1.453 -0.039 RESID 51 (D): -2.783 -0.064 0.325 0.424 1.950 -0.312 RESID 52 (L): 2.105 0.360 0.396 -0.831 0.608 1.135 RESID 53 (N): -0.160 0.078 0.358 0.512 -1.158 0.158 RESID 54 (T): 1.688 -0.005 1.937 -0.263 -0.526 0.320 RESID 55 (M): 2.191 0.597 ----- 1.570 0.898 0.459 RESID 56 (L): 5.092 0.007 -0.191 0.614 -0.537 0.879 RESID 57 (N): -4.406 -0.082 0.128 -1.351 -1.169 0.600 RESID 58 (T): -4.597 -0.368 0.123 1.887 0.094 -0.727 RESID 59 (V): 0.766 -0.345 0.060 -0.067 -0.223 -0.849 RESID 60 (G): 7.583 ----- ----- -0.273 ----- 0.515 RESID 61 (G): -0.447 ----- 0.444 0.698 ----- 0.230 RESID 62 (H): 0.893 -0.035 -0.625 1.606 0.677 0.159 RESID 63 (Q): -4.089 0.307 1.006 0.764 0.422 -0.348 RESID 64 (A): -1.346 -0.281 1.194 0.062 -0.048 0.232 RESID 65 (A): 0.478 0.110 -0.264 -0.229 0.619 0.334 RESID 66 (M): -0.744 0.434 -0.458 -3.447 -1.635 0.125 RESID 67 (Q): 1.333 0.084 0.780 -0.155 -1.128 0.187 RESID 68 (M): 1.168 0.080 ----- 0.106 -0.598 -0.176 RESID 69 (L): 1.551 -0.118 0.207 0.416 0.049 -0.061 RESID 70 (K): -0.351 0.164 -0.395 0.186 0.202 0.195 RESID 71 (E): 0.396 0.081 0.292 -0.460 -1.090 0.197 RESID 72 (T): 1.336 -0.218 0.382 -0.165 0.551 -0.104 RESID 73 (I): 0.407 0.601 -0.329 -3.818 0.006 0.035 RESID 74 (N): -2.728 -0.248 0.848 -0.012 -0.607 0.356 RESID 75 (E): 2.626 0.092 -0.076 -0.367 -0.682 -0.287 RESID 76 (E): 0.723 0.425 -0.249 -0.863 1.639 0.514 RESID 77 (A): 0.855 -0.340 -0.546 -1.300 -1.470 0.329 RESID 78 (A): -2.609 0.244 0.718 -1.359 0.047 -0.555 RESID 79 (E): 3.891 0.032 -2.258 -0.439 -0.306 -0.282 RESID 80 (W): -0.299 -0.256 1.659 0.219 ----- 0.105 RESID 81 (D): 0.643 -0.167 0.680 -0.410 -0.774 -0.196 RESID 82 (R): -1.112 -0.127 0.509 0.302 -0.113 0.068 RESID 83 (L): 2.707 -0.398 -1.402 -0.894 -0.133 -0.285 RESID 84 (H): -1.734 0.129 ----- -1.401 -2.991 0.034 RESID 85 (P): ----- 0.137 1.761 0.012 -0.411 ----- RESID 86 (V): -2.370 -0.467 1.286 1.391 -3.503 0.233 RESID 87 (H): 2.276 -0.237 -0.600 -0.112 -1.112 0.548 RESID 88 (A): 1.621 0.125 -0.306 -1.842 -0.885 0.197 RESID 89 (G): -1.769 ----- ----- -0.515 ----- -0.247 RESID 90 (P): ----- -0.170 0.083 0.186 -0.664 ----- RESID 91 (I): -1.084 0.141 -0.441 -1.934 0.409 -0.204 RESID 92 (A): -2.317 -0.448 ----- 0.967 -3.796 -0.331 RESID 93 (P): ----- -0.085 0.761 -0.516 -0.423 ----- RESID 94 (G): -2.522 ----- -0.045 0.184 ----- -0.131 RESID 95 (Q): -1.847 0.042 0.185 -0.134 -1.265 -0.042 RESID 96 (M): -2.693 0.072 -1.181 -1.699 2.176 -0.114 RESID 97 (R): -2.645 0.098 -1.071 -1.663 -0.794 0.004 RESID 98 (E): 4.586 -0.341 ----- -0.217 -1.547 0.058 RESID 99 (P): ----- -0.210 1.133 -0.524 1.435 ----- RESID 100 (R): -1.282 -0.272 ----- -2.091 -5.591 0.444 RESID 101 (G): 6.940 ----- 0.143 0.871 ----- -1.710 RESID 102 (S): 0.163 -0.115 1.469 0.564 -0.804 1.057 RESID 103 (D): 0.612 -0.247 1.430 0.851 -5.805 -0.913 RESID 104 (I): 2.702 -0.752 -4.459 0.100 1.591 -0.920 RESID 105 (A): -7.968 -1.897 -1.184 -3.091 -1.504 -0.553 RESID 106 (G): -5.649 ----- -1.741 ----- ----- -0.486 RESID 107 (T): 0.417 0.433 1.652 -1.194 -0.226 -0.202 RESID 108 (T): -5.906 0.055 -0.736 -0.745 -0.779 -0.955 RESID 109 (S): -6.178 0.620 -0.008 -4.897 2.190 -0.898 RESID 110 (T): -2.556 -0.057 0.254 -1.306 -1.579 0.747 RESID 111 (L): -0.022 0.120 -1.120 -1.698 -1.209 -0.148 RESID 112 (Q): -3.157 0.025 1.503 0.814 0.362 -0.735 RESID 113 (E): -0.989 -0.700 -1.872 ----- ----- -0.621 RESID 114 (Q): -3.208 0.211 0.264 -0.382 0.909 -0.717 RESID 115 (I): -1.016 0.016 1.250 -1.101 0.631 0.371 RESID 116 (G): 11.764 ----- 0.205 1.651 ----- 0.081 RESID 117 (W): -1.230 0.057 0.100 3.533 -2.857 0.205 RESID 118 (M): -2.541 -0.048 -0.742 0.475 -2.784 0.246 RESID 119 (T): -8.134 0.314 -1.347 -2.809 0.701 -0.035 RESID 120 (H): 4.198 -0.483 -2.127 2.530 ----- -0.677 RESID 121 (N): 0.843 -0.004 ----- -2.629 -0.238 -0.914 RESID 122 (P): ----- ----- ----- ----- 1.862 ----- RESID 123 (P): ----- 0.056 0.398 0.325 0.633 ----- RESID 124 (I): -2.602 -0.159 ----- 1.242 1.088 0.593 RESID 125 (P): ----- -0.118 -0.223 -0.365 1.931 ----- RESID 126 (V): -9.249 -0.288 -0.993 -0.003 -2.544 0.517 RESID 127 (G): -0.418 ----- ----- -0.285 ----- -0.308 RESID 128 (E): -1.049 0.119 0.613 -0.666 -0.251 -1.355 RESID 129 (I): 5.505 -0.031 -1.120 1.679 2.035 1.020 RESID 130 (Y): -5.779 -0.571 0.966 ----- ----- 0.135 RESID 131 (K): -2.126 -0.228 -0.968 1.132 0.272 -0.915 RESID 132 (R): -3.349 0.182 ----- -1.158 -1.030 -0.358 RESID 133 (W): 2.894 0.241 -0.926 -0.835 -1.058 0.273 RESID 134 (I): -0.682 -0.004 -0.239 -0.237 0.204 0.556 RESID 135 (I): 1.122 -0.252 0.712 -0.090 0.640 0.641 RESID 136 (L): 0.651 0.294 1.453 0.058 -0.193 -0.019 RESID 137 (G): 1.455 ----- -0.383 -2.247 ----- -0.218 RESID 138 (L): -1.879 0.048 0.487 1.286 -0.346 1.580 RESID 139 (N): -1.058 0.094 0.230 0.917 -0.251 0.172 RESID 140 (K): -1.136 0.115 -1.498 0.114 0.052 -0.036 RESID 141 (I): -0.296 0.167 0.340 0.393 0.016 -0.703 RESID 142 (V): -0.032 0.854 0.542 -1.175 0.081 0.637 RESID 143 (R): -0.741 -0.069 0.073 -0.024 ----- -0.312 RESID 144 (M): 1.658 0.105 0.236 -1.722 -0.753 0.468 RESID 145 (Y): 8.904 -0.155 0.310 2.630 -0.383 1.151 RESID 146 (S): 0.849 -0.168 ----- 0.792 -0.701 0.282 RESID 147 (P): ----- -0.433 0.168 -2.598 -0.770 ----- RESID 148 (T): 4.603 -0.272 -1.285 -2.195 -0.688 0.168 RESID 149 (S): -0.488 0.120 2.601 -3.321 1.204 -0.145 RESID 150 (I): 0.169 0.334 0.418 -3.240 3.205 -0.476 RESID 151 (L): 1.296 -0.393 0.432 0.045 -0.551 -0.291 RESID 152 (D): -2.946 -0.058 -0.659 -2.328 -1.291 -0.582 RESID 153 (I): 0.410 -0.209 -1.501 -0.490 0.025 0.076 RESID 154 (R): 1.524 0.326 0.398 -0.662 -1.691 0.474 RESID 155 (Q): 3.004 -0.443 1.481 0.366 -2.674 -0.598 RESID 156 (G): 2.023 ----- ----- 1.080 ----- 1.709 RESID 157 (P): ----- 0.032 1.254 0.178 -1.119 ----- RESID 158 (K): -1.616 -0.236 -0.670 -1.262 -2.489 0.114 RESID 159 (E): 3.835 -0.111 ----- 0.924 0.876 -0.828 RESID 160 (P): ----- -0.041 0.563 ----- ----- ----- RESID 161 (F): -0.979 -0.203 -0.609 1.813 -0.882 0.449 RESID 162 (R): -4.852 -0.281 -0.869 -0.028 0.575 0.337 RESID 163 (D): 0.450 -0.068 -0.602 -0.798 -0.353 -1.583 RESID 164 (Y): 3.710 0.309 -1.015 -4.570 -0.843 -0.357 RESID 165 (V): 1.712 -0.844 0.184 -0.737 0.154 -0.166 RESID 166 (D): -2.445 0.447 -2.125 0.137 -0.552 -0.289 RESID 167 (R): 1.535 0.114 -2.150 2.179 0.691 0.345 RESID 168 (F): 0.869 -0.348 0.267 -0.231 -2.086 1.208 RESID 169 (Y): 0.710 -0.374 -2.035 2.549 -0.420 0.793 RESID 170 (K): 0.660 -0.049 -2.194 -0.405 -0.200 1.054 RESID 171 (T): 1.136 -0.099 2.842 0.228 -0.826 -0.143 RESID 172 (L): 1.037 -0.450 -1.748 -0.467 -0.663 0.364 RESID 173 (R): -2.485 -0.017 0.243 -0.455 -0.948 -0.351 RESID 174 (A): -0.019 0.057 -1.961 -0.784 -1.352 -0.054 RESID 175 (E): 0.242 -0.066 1.229 0.547 -1.165 0.247 RESID 176 (Q): -0.703 -0.407 4.210 0.231 -2.281 -0.361 RESID 177 (A): -3.762 -0.400 0.583 1.391 -2.940 -0.416 RESID 178 (S): -1.606 -0.376 0.928 -1.197 0.277 -0.265 RESID 179 (Q): -2.272 -0.216 2.479 -0.490 -1.063 0.346 RESID 180 (E): -0.202 -0.247 1.775 0.806 -2.409 -0.097 RESID 181 (V): 2.933 -0.349 2.514 0.979 0.592 -0.138 RESID 182 (K): -4.494 -0.294 1.233 -0.324 -1.790 0.488 RESID 183 (N): 2.165 -0.144 2.628 -1.122 -2.108 0.130 RESID 184 (A): -1.602 0.232 -2.760 -2.089 -0.928 -0.681 RESID 185 (A): 2.666 0.305 -3.163 -1.520 -0.977 -0.233 RESID 186 (T): -0.634 -0.206 3.332 -2.319 -0.470 0.399 RESID 187 (E): -3.236 0.109 -0.937 -1.670 -1.157 0.139 RESID 188 (T): -4.985 -0.089 -0.370 -1.534 0.038 -0.234 RESID 189 (L): 0.264 0.058 -1.208 -1.597 -0.221 0.469 RESID 190 (L): -0.632 0.386 -0.870 -0.418 0.063 -0.675 RESID 191 (V): -1.205 -0.043 -0.399 0.205 0.118 -0.722 RESID 192 (Q): -0.954 -0.266 -0.406 0.873 1.940 -0.056 RESID 193 (N): -2.494 0.299 6.366 -3.546 -1.643 -0.493 RESID 194 (A): 2.687 0.076 -0.777 -0.864 -0.938 -0.259 RESID 195 (N): 2.238 0.074 ----- -0.747 -2.348 0.776 RESID 196 (P): ----- 0.054 0.306 -0.019 -0.447 ----- RESID 197 (D): -4.052 -0.049 0.899 -1.202 0.231 -1.131 RESID 198 (C): -2.771 0.228 -0.164 1.428 0.366 0.716 RESID 199 (K): 0.296 0.311 -2.094 -0.125 -0.314 1.873 RESID 200 (T): -3.315 -0.189 -0.020 -1.203 -0.615 -0.212 RESID 201 (I): 0.440 -0.144 -0.415 -0.766 -0.631 -0.621 RESID 202 (L): -2.752 -0.273 -0.297 -1.113 0.811 0.167 RESID 203 (K): -1.117 -0.078 -0.400 -1.107 -1.299 0.273 RESID 204 (A): -2.239 -0.101 -0.154 -0.529 -1.413 -0.382 RESID 205 (L): -2.016 -0.113 1.105 0.631 -1.438 -0.245 RESID 206 (G): -2.989 ----- ----- -0.186 ----- -0.245 RESID 207 (P): ----- 0.017 0.464 0.041 -1.400 ----- RESID 208 (G): 2.376 ----- ----- -0.635 ----- 0.067 RESID 209 (A): 0.986 0.098 0.734 -0.141 -1.731 -0.554 RESID 210 (T): -0.686 -0.062 -1.374 -0.971 0.005 0.758 RESID 211 (L): 1.114 0.261 0.655 -1.525 -0.999 0.298 RESID 212 (E): -1.883 0.003 3.041 0.981 0.009 0.108 RESID 213 (E): -0.546 -0.213 1.060 -0.382 -0.139 0.246 RESID 214 (M): -0.424 0.038 -1.182 -0.309 -0.542 -0.165 RESID 215 (M): -2.665 -0.059 -3.825 -1.450 -0.668 0.122 RESID 216 (T): -0.110 -0.170 0.180 -1.597 -0.383 0.479 RESID 217 (A): -1.601 0.083 0.831 -0.834 0.060 -0.117 RESID 218 (C): -5.949 0.333 -0.823 -2.735 0.245 -0.680 RESID 219 (Q): 4.554 -0.033 -1.387 0.079 -1.030 -0.342 RESID 220 (G): 0.670 ----- 2.440 -1.266 ----- 0.445 RESID 221 (V): -1.258 -0.259 0.388 0.240 -2.459 -0.136 RESID 222 (G): 2.382 ----- -0.357 -1.646 ----- 0.008 RESID 223 (G): -0.262 ----- ----- -1.234 ----- 0.142 RESID 224 (P): ----- -0.107 0.676 -1.703 -2.205 ----- RESID 225 (G): 3.718 ----- 0.403 -0.031 ----- 0.042 RESID 226 (H): -0.943 0.002 -1.322 -1.058 -1.336 -0.081 RESID 227 (K): -2.651 -0.018 -0.091 -0.342 -2.694 0.074 RESID 228 (A): 0.947 -0.072 -0.569 -1.116 -1.490 0.032 RESID 229 (R): -1.421 0.083 -0.209 -0.805 -2.843 -0.073 RESID 230 (V): -1.287 -0.060 -3.358 -0.778 1.110 -0.342 DATA CS_STAT_INFO N RMS: 2.981 ppm Count: 212 Average Difference: 0.520 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 246 Average Difference: 0.029 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.429 ppm Count: 206 Average Difference: 0.035 +/- 1.432 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 224 Average Difference: 0.362 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 205 Average Difference: 0.472 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 212 Average Difference: 0.021 +/- 0.554 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.610 -0.109 RESID 1 (P): C 171.754 171.754 175.300 -3.546 RESID 1 (P): CA 62.489 62.489 62.889 -0.401 RESID 1 (P): CB 32.607 32.607 32.003 0.604 RESID 2 (I): N 121.989 121.989 121.611 0.378 RESID 2 (I): HA 4.387 4.387 4.422 -0.035 RESID 2 (I): C 174.929 174.929 174.911 0.018 RESID 2 (I): CA 59.560 59.560 60.500 -0.940 RESID 2 (I): CB 38.315 38.315 41.838 -3.523 RESID 2 (I): H 8.832 8.832 8.044 0.788 RESID 3 (V): N 123.864 123.864 122.490 1.374 RESID 3 (V): HA 4.064 4.064 4.582 -0.518 RESID 3 (V): C 173.385 173.385 174.873 -1.488 RESID 3 (V): CA 61.317 61.317 60.513 0.804 RESID 3 (V): CB 32.457 32.457 34.067 -1.610 RESID 3 (V): H 8.918 8.918 8.545 0.373 RESID 4 (Q): N 121.989 121.989 126.577 -4.588 RESID 4 (Q): HA 4.505 4.505 4.486 0.019 RESID 4 (Q): C 176.740 176.740 175.270 1.470 RESID 4 (Q): CA 55.302 55.302 55.138 0.164 RESID 4 (Q): CB 30.993 30.993 28.774 2.219 RESID 4 (Q): H 8.308 8.308 8.660 -0.352 RESID 5 (N): N 124.877 124.877 120.192 4.685 RESID 5 (N): HA 4.695 4.695 4.460 0.235 RESID 5 (N): C 174.036 174.036 175.880 -1.844 RESID 5 (N): CA 54.288 54.288 54.611 -0.323 RESID 5 (N): CB 38.901 38.901 37.909 0.992 RESID 5 (N): H 8.909 8.909 8.749 0.160 RESID 6 (L): N 119.252 119.252 117.092 2.160 RESID 6 (L): HA 4.089 4.089 4.031 0.058 RESID 6 (L): C 178.005 178.005 178.434 -0.429 RESID 6 (L): CA 56.045 56.045 57.517 -1.472 RESID 6 (L): CB 42.122 42.122 41.500 0.622 RESID 6 (L): H 8.160 8.160 8.234 -0.074 RESID 7 (Q): N 115.736 115.736 116.599 -0.863 RESID 7 (Q): HA 4.318 4.318 4.453 -0.135 RESID 7 (Q): C 176.045 176.045 176.011 0.034 RESID 7 (Q): CA 54.874 54.874 55.408 -0.534 RESID 7 (Q): CB 29.659 29.659 29.649 0.010 RESID 7 (Q): H 7.486 7.486 8.135 -0.649 RESID 8 (G): N 108.002 108.002 106.463 1.539 RESID 8 (G): C 174.160 174.160 173.250 0.910 RESID 8 (G): CA 44.916 44.916 44.803 0.113 RESID 8 (G): H 8.025 8.025 7.413 0.612 RESID 9 (Q): N 119.955 119.955 118.377 1.578 RESID 9 (Q): HA 4.218 4.218 4.506 -0.288 RESID 9 (Q): C 175.847 175.847 174.608 1.239 RESID 9 (Q): CA 55.269 55.269 54.455 0.814 RESID 9 (Q): CB 28.514 28.514 31.427 -2.913 RESID 9 (Q): H 8.130 8.130 8.006 0.124 RESID 10 (M): N 121.713 121.713 122.918 -1.205 RESID 10 (M): HA 4.586 4.586 4.757 -0.171 RESID 10 (M): C 174.086 174.086 175.284 -1.198 RESID 10 (M): CA 54.957 54.957 55.120 -0.163 RESID 10 (M): CB 31.443 31.443 33.291 -1.848 RESID 10 (M): H 8.321 8.321 8.651 -0.330 RESID 11 (V): N 120.225 120.225 122.267 -2.042 RESID 11 (V): HA 3.999 3.999 4.418 -0.419 RESID 11 (V): C 174.259 174.259 173.438 0.821 RESID 11 (V): CA 62.489 62.489 60.887 1.602 RESID 11 (V): CB 32.158 32.158 35.506 -3.348 RESID 11 (V): H 8.824 8.824 8.754 0.070 RESID 12 (H): N 121.364 121.364 119.402 1.962 RESID 12 (H): HA 4.584 4.584 5.100 -0.516 RESID 12 (H): C 174.259 174.259 173.580 0.679 RESID 12 (H): CA 54.716 54.716 54.104 0.612 RESID 12 (H): CB 29.235 29.235 30.902 -1.667 RESID 12 (H): H 8.695 8.695 7.949 0.746 RESID 13 (Q): N 125.114 125.114 120.452 4.662 RESID 13 (Q): HA 4.252 4.252 4.384 -0.132 RESID 13 (Q): C 173.589 173.589 175.313 -1.724 RESID 13 (Q): CA 54.288 54.288 55.033 -0.746 RESID 13 (Q): CB 31.221 31.221 30.458 0.763 RESID 13 (Q): H 7.904 7.904 8.285 -0.381 RESID 14 (A): N 126.283 126.283 127.497 -1.214 RESID 14 (A): HA 4.368 4.368 4.299 0.069 RESID 14 (A): C 177.484 177.484 177.200 0.284 RESID 14 (A): CA 53.116 53.116 52.412 0.704 RESID 14 (A): CB 17.813 17.813 19.543 -1.730 RESID 14 (A): H 8.227 8.227 8.299 -0.072 RESID 15 (I): N 122.416 122.416 120.163 2.253 RESID 15 (I): HA 4.136 4.136 4.132 0.004 RESID 15 (I): C 174.433 174.433 176.075 -1.642 RESID 15 (I): CA 60.146 60.146 62.050 -1.904 RESID 15 (I): CB 38.461 38.461 38.621 -0.160 RESID 15 (I): H 7.957 7.957 8.288 -0.331 RESID 16 (S): N 124.174 124.174 123.189 0.985 RESID 16 (S): HA 4.700 4.700 4.940 -0.240 RESID 16 (S): CA 55.888 55.888 55.245 0.643 RESID 16 (S): CB 63.732 63.732 64.284 -0.552 RESID 16 (S): H 8.279 8.279 8.244 0.035 RESID 17 (P): HA 4.195 4.195 4.468 -0.273 RESID 17 (P): C 178.303 178.303 178.483 -0.180 RESID 17 (P): CA 64.841 64.841 65.008 -0.167 RESID 17 (P): CB 31.427 31.427 32.127 -0.700 RESID 18 (R): N 116.439 116.439 118.956 -2.517 RESID 18 (R): HA 4.060 4.060 4.087 -0.027 RESID 18 (R): C 179.369 179.369 178.670 0.699 RESID 18 (R): CA 58.393 58.393 60.111 -1.718 RESID 18 (R): CB 28.357 28.357 29.173 -0.816 RESID 18 (R): H 7.790 7.790 8.633 -0.843 RESID 19 (T): N 120.307 120.307 116.360 3.947 RESID 19 (T): HA 3.903 3.903 4.111 -0.208 RESID 19 (T): C 176.715 176.715 176.998 -0.283 RESID 19 (T): CA 64.246 64.246 66.349 -2.103 RESID 19 (T): CB 68.944 68.944 68.510 0.434 RESID 19 (T): H 7.685 7.685 7.914 -0.229 RESID 20 (L): N 120.658 120.658 119.889 0.769 RESID 20 (L): HA 3.986 3.986 4.199 -0.213 RESID 20 (L): C 178.476 178.476 179.050 -0.574 RESID 20 (L): CA 58.388 58.388 57.846 0.541 RESID 20 (L): CB 40.658 40.658 41.353 -0.695 RESID 20 (L): H 8.049 8.049 7.685 0.364 RESID 21 (N): N 116.088 116.088 118.242 -2.154 RESID 21 (N): HA 4.221 4.221 4.426 -0.205 RESID 21 (N): C 175.673 175.673 177.367 -1.694 RESID 21 (N): CA 55.595 55.595 56.864 -1.269 RESID 21 (N): CB 40.230 40.230 38.473 1.757 RESID 21 (N): H 8.511 8.511 8.473 0.038 RESID 22 (A): N 121.676 121.676 122.563 -0.887 RESID 22 (A): HA 4.134 4.134 4.112 0.022 RESID 22 (A): C 179.741 179.741 179.627 0.114 RESID 22 (A): CA 55.459 55.459 55.158 0.300 RESID 22 (A): CB 17.944 17.944 18.273 -0.329 RESID 22 (A): H 7.699 7.699 8.306 -0.607 RESID 23 (W): N 120.427 120.427 119.734 0.693 RESID 23 (W): HA 4.656 4.656 4.457 0.199 RESID 23 (W): C 175.748 175.748 177.843 -2.095 RESID 23 (W): CA 57.803 57.803 60.251 -2.448 RESID 23 (W): CB 29.821 29.821 29.720 0.101 RESID 23 (W): H 8.047 8.047 8.408 -0.361 RESID 24 (V): N 118.864 118.864 122.088 -3.224 RESID 24 (V): HA 3.069 3.069 3.215 -0.146 RESID 24 (V): C 178.055 178.055 177.823 0.232 RESID 24 (V): CA 66.708 66.708 65.948 0.760 RESID 24 (V): CB 32.615 32.615 32.055 0.560 RESID 24 (V): H 8.458 8.458 7.896 0.562 RESID 25 (K): N 115.739 115.739 120.324 -4.585 RESID 25 (K): HA 3.967 3.967 3.891 0.076 RESID 25 (K): C 178.575 178.575 179.023 -0.448 RESID 25 (K): CA 59.110 59.110 59.272 -0.162 RESID 25 (K): CB 30.272 30.272 31.542 -1.270 RESID 25 (K): H 7.628 7.628 8.393 -0.765 RESID 26 (V): N 118.900 118.900 119.970 -1.070 RESID 26 (V): HA 3.820 3.820 3.637 0.183 RESID 26 (V): C 177.236 177.236 177.153 0.083 RESID 26 (V): CA 64.832 64.832 66.179 -1.347 RESID 26 (V): CB 30.841 30.841 31.773 -0.932 RESID 26 (V): H 7.537 7.537 7.728 -0.191 RESID 27 (V): N 119.604 119.604 118.743 0.861 RESID 27 (V): HA 2.972 2.972 3.442 -0.470 RESID 27 (V): C 179.196 179.196 177.855 1.341 RESID 27 (V): CA 65.553 65.553 65.402 0.151 RESID 27 (V): CB 30.254 30.254 30.730 -0.476 RESID 27 (V): H 7.298 7.298 7.233 0.065 RESID 28 (E): N 119.829 119.829 117.605 2.224 RESID 28 (E): HA 4.024 4.024 3.965 0.059 RESID 28 (E): C 178.030 178.030 177.381 0.649 RESID 28 (E): CA 58.974 58.974 58.162 0.812 RESID 28 (E): CB 29.235 29.235 29.118 0.117 RESID 28 (E): H 8.147 8.147 8.138 0.009 RESID 29 (E): N 116.088 116.088 119.232 -3.144 RESID 29 (E): HA 4.135 4.135 4.050 0.085 RESID 29 (E): C 178.427 178.427 177.429 0.998 RESID 29 (E): CA 57.645 57.645 58.852 -1.207 RESID 29 (E): CB 31.579 31.579 29.890 1.689 RESID 29 (E): H 7.864 7.864 7.730 0.134 RESID 30 (K): N 115.033 115.033 114.567 0.466 RESID 30 (K): HA 4.168 4.168 4.653 -0.485 RESID 30 (K): C 176.566 176.566 175.543 1.023 RESID 30 (K): CA 56.048 56.048 56.003 0.045 RESID 30 (K): CB 31.871 31.871 35.190 -3.319 RESID 30 (K): H 8.473 8.473 7.679 0.794 RESID 31 (A): N 122.614 122.614 118.197 4.417 RESID 31 (A): HA 3.836 3.836 4.045 -0.209 RESID 31 (A): C 174.036 174.036 174.807 -0.771 RESID 31 (A): CA 50.773 50.773 52.232 -1.459 RESID 31 (A): CB 17.970 17.970 19.596 -1.626 RESID 31 (A): H 7.738 7.738 7.688 0.050 RESID 32 (F): N 113.865 113.865 118.619 -4.754 RESID 32 (F): HA 4.503 4.503 4.723 -0.220 RESID 32 (F): C 174.507 174.507 174.680 -0.173 RESID 32 (F): CA 57.352 57.352 56.874 0.478 RESID 32 (F): CB 37.875 37.875 39.899 -2.024 RESID 32 (F): H 7.142 7.142 8.118 -0.976 RESID 33 (S): N 114.177 114.177 119.167 -4.990 RESID 33 (S): HA 4.717 4.717 4.499 0.218 RESID 33 (S): CA 56.181 56.181 58.720 -2.539 RESID 33 (S): CB 63.210 63.210 63.871 -0.661 RESID 33 (S): H 7.142 7.142 8.164 -1.022 RESID 34 (P): HA 4.268 4.268 4.491 -0.223 RESID 34 (P): C 176.765 176.765 176.224 0.541 RESID 34 (P): CA 65.427 65.427 64.607 0.820 RESID 34 (P): CB 31.427 31.427 31.819 -0.392 RESID 35 (E): N 116.435 116.435 117.317 -0.882 RESID 35 (E): HA 4.147 4.147 4.363 -0.216 RESID 35 (E): C 179.543 179.543 178.106 1.437 RESID 35 (E): CA 59.110 59.110 57.781 1.329 RESID 35 (E): CB 29.821 29.821 29.460 0.360 RESID 35 (E): H 8.257 8.257 8.433 -0.176 RESID 36 (V): N 117.143 117.143 120.862 -3.719 RESID 36 (V): HA 3.856 3.856 3.947 -0.091 RESID 36 (V): C 178.699 178.699 177.450 1.249 RESID 36 (V): CA 65.846 65.846 65.718 0.128 RESID 36 (V): CB 31.286 31.286 31.675 -0.389 RESID 36 (V): H 8.243 8.243 7.568 0.675 RESID 37 (I): N 118.552 118.552 120.923 -2.371 RESID 37 (I): HA 3.965 3.965 3.897 0.068 RESID 37 (I): CA 66.003 66.003 66.174 -0.171 RESID 37 (I): CB 41.537 41.537 34.549 6.988 RESID 37 (I): H 7.538 7.538 7.973 -0.435 RESID 38 (P): HA 4.446 4.446 4.328 0.118 RESID 38 (P): C 180.064 180.064 178.963 1.101 RESID 38 (P): CA 64.255 64.255 65.784 -1.529 RESID 38 (P): CB 30.254 30.254 31.342 -1.088 RESID 39 (M): N 115.427 115.427 118.708 -3.281 RESID 39 (M): HA 4.286 4.286 4.155 0.131 RESID 39 (M): C 175.624 175.624 178.546 -2.922 RESID 39 (M): CA 58.979 58.979 59.206 -0.227 RESID 39 (M): CB 32.013 32.013 32.508 -0.495 RESID 39 (M): H 7.038 7.038 7.764 -0.726 RESID 40 (F): N 121.364 121.364 117.779 3.585 RESID 40 (F): HA 4.404 4.404 4.230 0.174 RESID 40 (F): C 178.675 178.675 178.107 0.568 RESID 40 (F): CA 61.910 61.910 59.609 2.301 RESID 40 (F): CB 43.151 43.151 38.351 4.800 RESID 40 (F): H 8.832 8.832 8.679 0.153 RESID 41 (S): N 113.865 113.865 115.889 -2.024 RESID 41 (S): HA 3.806 3.806 4.114 -0.308 RESID 41 (S): C 175.748 175.748 176.634 -0.886 RESID 41 (S): CA 62.038 62.038 61.925 0.113 RESID 41 (S): CB 61.317 61.317 63.170 -1.853 RESID 41 (S): H 8.314 8.314 7.902 0.412 RESID 42 (A): N 121.676 121.676 124.426 -2.750 RESID 42 (A): HA 4.036 4.036 4.247 -0.211 RESID 42 (A): C 180.386 180.386 180.204 0.182 RESID 42 (A): CA 55.459 55.459 54.554 0.905 RESID 42 (A): CB 17.520 17.520 18.581 -1.061 RESID 42 (A): H 7.705 7.705 8.006 -0.301 RESID 43 (L): N 116.439 116.439 118.259 -1.820 RESID 43 (L): HA 4.102 4.102 4.123 -0.021 RESID 43 (L): C 176.393 176.393 177.773 -1.380 RESID 43 (L): CA 57.217 57.217 56.688 0.529 RESID 43 (L): CB 41.829 41.829 42.049 -0.220 RESID 43 (L): H 7.791 7.791 7.926 -0.135 RESID 44 (S): N 108.865 108.865 113.682 -4.817 RESID 44 (S): HA 3.986 3.986 4.063 -0.077 RESID 44 (S): C 174.656 174.656 174.408 0.248 RESID 44 (S): CA 58.974 58.974 59.602 -0.628 RESID 44 (S): CB 63.082 63.082 63.366 -0.284 RESID 44 (S): H 7.054 7.054 7.705 -0.651 RESID 45 (E): N 124.801 124.801 123.579 1.222 RESID 45 (E): HA 3.977 3.977 4.080 -0.103 RESID 45 (E): C 178.079 178.079 177.114 0.965 RESID 45 (E): CA 57.806 57.806 57.587 0.219 RESID 45 (E): CB 28.496 28.496 29.475 -0.979 RESID 45 (E): H 7.027 7.027 7.227 -0.200 RESID 46 (G): N 114.559 114.559 111.108 3.451 RESID 46 (G): C 174.011 174.011 174.621 -0.610 RESID 46 (G): CA 45.344 45.344 45.034 0.310 RESID 46 (G): H 9.209 9.209 8.595 0.614 RESID 47 (A): N 119.177 119.177 123.841 -4.664 RESID 47 (A): HA 4.387 4.387 4.078 0.309 RESID 47 (A): C 178.055 178.055 177.236 0.819 RESID 47 (A): CA 52.373 52.373 52.550 -0.177 RESID 47 (A): CB 18.556 18.556 19.481 -0.925 RESID 47 (A): H 7.377 7.377 7.773 -0.396 RESID 48 (T): N 109.408 109.408 116.862 -7.454 RESID 48 (T): HA 4.336 4.336 4.413 -0.077 RESID 48 (T): CA 59.560 59.560 58.965 0.595 RESID 48 (T): CB 66.221 66.221 68.359 -2.138 RESID 48 (T): H 8.681 8.681 7.782 0.899 RESID 49 (P): C 176.690 176.690 175.501 1.189 RESID 50 (Q): N 117.614 117.614 118.573 -0.959 RESID 50 (Q): HA 4.214 4.214 4.207 0.007 RESID 50 (Q): C 178.749 178.749 175.910 2.839 RESID 50 (Q): CA 58.705 58.705 57.362 1.343 RESID 50 (Q): CB 28.410 28.410 29.027 -0.617 RESID 50 (Q): H 8.129 8.129 8.268 -0.139 RESID 51 (D): N 119.604 119.604 122.749 -3.145 RESID 51 (D): HA 4.308 4.308 4.293 0.015 RESID 51 (D): C 178.203 178.203 178.022 0.181 RESID 51 (D): CA 57.806 57.806 56.989 0.817 RESID 51 (D): CB 42.573 42.573 40.558 2.015 RESID 51 (D): H 7.833 7.833 8.179 -0.346 RESID 52 (L): N 119.802 119.802 116.514 3.288 RESID 52 (L): HA 4.255 4.255 3.868 0.387 RESID 52 (L): C 178.898 178.898 178.525 0.373 RESID 52 (L): CA 57.220 57.220 57.882 -0.662 RESID 52 (L): CB 41.987 41.987 41.463 0.524 RESID 52 (L): H 8.414 8.414 7.408 1.006 RESID 53 (N): N 117.846 117.846 116.662 1.184 RESID 53 (N): HA 4.650 4.650 4.538 0.112 RESID 53 (N): C 178.030 178.030 177.344 0.686 RESID 53 (N): CA 57.001 57.001 56.079 0.922 RESID 53 (N): CB 37.143 37.143 39.000 -1.857 RESID 53 (N): H 8.406 8.406 7.349 1.057 RESID 54 (T): N 119.604 119.604 117.837 1.767 RESID 54 (T): HA 4.123 4.123 4.021 0.102 RESID 54 (T): C 178.055 178.055 176.223 1.832 RESID 54 (T): CA 66.825 66.825 67.188 -0.363 RESID 54 (T): CB 68.387 68.387 68.732 -0.345 RESID 54 (T): H 8.397 8.397 8.105 0.292 RESID 55 (M): N 121.361 121.361 119.183 2.178 RESID 55 (M): HA 4.042 4.042 3.883 0.159 RESID 55 (M): CA 60.146 60.146 58.849 1.297 RESID 55 (M): CB 32.599 32.599 31.732 0.867 RESID 55 (M): H 8.320 8.320 7.867 0.453 RESID 56 (L): N 120.658 120.658 116.627 4.031 RESID 56 (L): HA 4.403 4.403 4.306 0.097 RESID 56 (L): C 178.948 178.948 179.615 -0.667 RESID 56 (L): CA 58.231 58.231 57.089 1.142 RESID 56 (L): CB 41.244 41.244 41.322 -0.078 RESID 56 (L): H 8.422 8.422 7.394 1.028 RESID 57 (N): N 115.427 115.427 118.902 -3.475 RESID 57 (N): HA 4.567 4.567 4.547 0.020 RESID 57 (N): C 176.814 176.814 177.241 -0.427 RESID 57 (N): CA 55.009 55.009 56.252 -1.243 RESID 57 (N): CB 38.022 38.022 38.719 -0.697 RESID 57 (N): H 8.496 8.496 8.238 0.258 RESID 58 (T): N 111.517 111.517 116.131 -4.614 RESID 58 (T): HA 4.149 4.149 4.460 -0.311 RESID 58 (T): C 174.358 174.358 175.295 -0.937 RESID 58 (T): CA 64.381 64.381 62.603 1.778 RESID 58 (T): CB 68.775 68.775 68.534 0.241 RESID 58 (T): H 7.516 7.516 8.208 -0.692 RESID 59 (V): N 119.955 119.955 122.092 -2.137 RESID 59 (V): HA 3.893 3.893 4.423 -0.530 RESID 59 (V): C 175.822 175.822 175.704 0.118 RESID 59 (V): CA 62.624 62.624 61.952 0.672 RESID 59 (V): CB 30.993 30.993 31.788 -0.795 RESID 59 (V): H 7.291 7.291 7.877 -0.586 RESID 60 (G): N 114.330 114.330 106.734 7.596 RESID 60 (G): CA 44.910 44.910 44.975 -0.065 RESID 60 (G): H 8.318 8.318 7.555 0.763 RESID 61 (G): N 108.705 108.705 110.580 -1.875 RESID 61 (G): C 174.706 174.706 173.982 0.724 RESID 61 (G): CA 45.496 45.496 44.812 0.684 RESID 61 (G): H 8.290 8.290 8.021 0.269 RESID 62 (H): N 118.549 118.549 118.473 0.076 RESID 62 (H): HA 4.636 4.636 4.928 -0.292 RESID 62 (H): C 175.078 175.078 175.634 -0.556 RESID 62 (H): CA 55.302 55.302 51.891 3.411 RESID 62 (H): CB 28.064 28.064 27.185 0.879 RESID 62 (H): H 8.147 8.147 7.850 0.297 RESID 63 (Q): N 119.604 119.604 123.840 -4.236 RESID 63 (Q): HA 4.184 4.184 3.940 0.244 RESID 63 (Q): C 178.352 178.352 177.002 1.350 RESID 63 (Q): CA 59.642 59.642 59.289 0.353 RESID 63 (Q): CB 28.098 28.098 27.758 0.340 RESID 63 (Q): H 8.405 8.405 8.154 0.251 RESID 64 (A): N 121.364 121.364 122.483 -1.119 RESID 64 (A): HA 4.097 4.097 4.261 -0.164 RESID 64 (A): C 180.486 180.486 179.310 1.176 RESID 64 (A): CA 54.716 54.716 54.487 0.229 RESID 64 (A): CB 17.813 17.813 17.849 -0.036 RESID 64 (A): H 8.690 8.690 8.433 0.257 RESID 65 (A): N 121.676 121.676 120.517 1.159 RESID 65 (A): HA 3.938 3.938 3.865 0.073 RESID 65 (A): C 179.196 179.196 179.402 -0.206 RESID 65 (A): CA 54.288 54.288 54.251 0.037 RESID 65 (A): CB 18.399 18.399 17.843 0.555 RESID 65 (A): H 7.954 7.954 7.730 0.224 RESID 66 (M): N 116.791 116.791 118.285 -1.494 RESID 66 (M): HA 4.277 4.277 4.066 0.211 RESID 66 (M): C 178.278 178.278 178.655 -0.377 RESID 66 (M): CA 55.894 55.894 59.146 -3.252 RESID 66 (M): CB 30.284 30.284 32.528 -2.244 RESID 66 (M): H 8.238 8.238 8.456 -0.218 RESID 67 (Q): N 119.955 119.955 118.956 0.999 RESID 67 (Q): HA 4.053 4.053 4.046 0.007 RESID 67 (Q): C 179.369 179.369 178.421 0.948 RESID 67 (Q): CA 58.705 58.705 58.498 0.207 RESID 67 (Q): CB 27.473 27.473 28.331 -0.858 RESID 67 (Q): H 8.395 8.395 8.519 -0.124 RESID 68 (M): N 119.955 119.955 120.693 -0.738 RESID 68 (M): HA 4.198 4.198 4.095 0.103 RESID 68 (M): CA 58.393 58.393 58.910 -0.517 RESID 68 (M): CB 31.443 31.443 32.635 -1.192 RESID 68 (M): H 7.684 7.684 7.813 -0.129 RESID 69 (L): N 122.926 122.926 121.131 1.795 RESID 69 (L): HA 3.820 3.820 3.936 -0.116 RESID 69 (L): C 178.303 178.303 178.022 0.281 RESID 69 (L): CA 58.817 58.817 58.510 0.307 RESID 69 (L): CB 41.244 41.244 41.265 -0.021 RESID 69 (L): H 8.385 8.385 8.012 0.373 RESID 70 (K): N 118.900 118.900 119.092 -0.192 RESID 70 (K): HA 3.968 3.968 3.830 0.138 RESID 70 (K): C 178.303 178.303 178.794 -0.491 RESID 70 (K): CA 59.402 59.402 59.594 -0.193 RESID 70 (K): CB 31.871 31.871 31.850 0.021 RESID 70 (K): H 8.408 8.408 8.007 0.401 RESID 71 (E): N 118.549 118.549 118.940 -0.391 RESID 71 (E): HA 4.075 4.075 4.073 0.002 RESID 71 (E): C 179.344 179.344 178.841 0.503 RESID 71 (E): CA 59.110 59.110 59.722 -0.612 RESID 71 (E): CB 28.357 28.357 29.486 -1.129 RESID 71 (E): H 8.146 8.146 7.963 0.183 RESID 72 (T): N 117.494 117.494 116.657 0.837 RESID 72 (T): HA 4.019 4.019 4.124 -0.105 RESID 72 (T): C 176.789 176.789 176.792 -0.003 RESID 72 (T): CA 66.589 66.589 66.609 -0.020 RESID 72 (T): CB 69.068 69.068 68.642 0.426 RESID 72 (T): H 7.792 7.792 7.941 -0.149 RESID 73 (I): N 121.364 121.364 120.961 0.403 RESID 73 (I): HA 3.542 3.542 3.346 0.196 RESID 73 (I): C 176.938 176.938 177.261 -0.323 RESID 73 (I): CA 61.390 61.390 65.043 -3.654 RESID 73 (I): CB 37.143 37.143 37.144 -0.001 RESID 73 (I): H 8.314 8.314 8.179 0.135 RESID 74 (N): N 115.739 115.739 118.659 -2.920 RESID 74 (N): HA 4.052 4.052 4.401 -0.349 RESID 74 (N): C 178.253 178.253 177.648 0.605 RESID 74 (N): CA 56.631 56.631 56.598 0.033 RESID 74 (N): CB 37.802 37.802 38.499 -0.697 RESID 74 (N): H 8.521 8.521 8.182 0.339 RESID 75 (E): N 121.972 121.972 119.370 2.602 RESID 75 (E): HA 4.088 4.088 4.026 0.062 RESID 75 (E): C 178.724 178.724 178.654 0.070 RESID 75 (E): CA 59.110 59.110 59.438 -0.328 RESID 75 (E): CB 28.586 28.586 29.209 -0.623 RESID 75 (E): H 7.860 7.860 8.229 -0.369 RESID 76 (E): N 121.051 121.051 120.472 0.579 RESID 76 (E): HA 4.504 4.504 4.116 0.388 RESID 76 (E): C 178.600 178.600 178.582 0.018 RESID 76 (E): CA 57.806 57.806 58.891 -1.085 RESID 76 (E): CB 30.272 30.272 28.744 1.528 RESID 76 (E): H 8.291 8.291 7.747 0.544 RESID 77 (A): N 122.614 122.614 120.955 1.659 RESID 77 (A): HA 3.822 3.822 4.456 -0.634 RESID 77 (A): C 178.724 178.724 179.705 -0.981 RESID 77 (A): CA 53.702 53.702 54.757 -1.054 RESID 77 (A): CB 16.799 16.799 18.358 -1.559 RESID 77 (A): H 8.253 8.253 7.843 0.410 RESID 78 (A): N 118.900 118.900 121.610 -2.710 RESID 78 (A): HA 4.275 4.275 4.080 0.195 RESID 78 (A): C 180.585 180.585 179.731 0.854 RESID 78 (A): CA 53.838 53.838 55.151 -1.312 RESID 78 (A): CB 18.556 18.556 18.430 0.126 RESID 78 (A): H 7.579 7.579 8.089 -0.510 RESID 79 (E): N 122.416 122.416 118.326 4.090 RESID 79 (E): HA 4.119 4.119 4.072 0.047 RESID 79 (E): C 176.268 176.268 178.569 -2.301 RESID 79 (E): CA 58.524 58.524 58.732 -0.208 RESID 79 (E): CB 28.650 28.650 29.305 -0.655 RESID 79 (E): H 7.879 7.879 8.122 -0.243 RESID 80 (W): N 122.416 122.416 123.058 -0.642 RESID 80 (W): HA 4.184 4.184 4.407 -0.223 RESID 80 (W): C 179.517 179.517 177.690 1.827 RESID 80 (W): CA 61.160 61.160 60.231 0.929 RESID 80 (W): H 8.279 8.279 8.279 -0.000 RESID 81 (D): N 119.489 119.489 120.713 -1.224 RESID 81 (D): HA 4.385 4.385 4.469 -0.084 RESID 81 (D): C 178.774 178.774 177.896 0.878 RESID 81 (D): CA 57.059 57.059 57.170 -0.111 RESID 81 (D): CB 40.230 40.230 41.023 -0.793 RESID 81 (D): H 8.140 8.140 8.259 -0.119 RESID 82 (R): N 119.252 119.252 120.295 -1.043 RESID 82 (R): HA 3.986 3.986 4.132 -0.146 RESID 82 (R): C 178.005 178.005 178.229 -0.224 RESID 82 (R): CA 58.817 58.817 58.743 0.074 RESID 82 (R): CB 30.407 30.407 30.217 0.190 RESID 82 (R): H 7.836 7.836 7.646 0.190 RESID 83 (L): N 118.239 118.239 115.553 2.686 RESID 83 (L): HA 3.903 3.903 4.295 -0.392 RESID 83 (L): C 175.723 175.723 177.624 -1.901 RESID 83 (L): CA 55.461 55.461 57.005 -1.544 RESID 83 (L): CB 42.122 42.122 42.471 -0.349 RESID 83 (L): H 7.548 7.548 7.768 -0.220 RESID 84 (H): N 117.143 117.143 118.176 -1.033 RESID 84 (H): HA 4.717 4.717 4.796 -0.079 RESID 84 (H): CA 52.666 52.666 51.967 0.699 RESID 84 (H): CB 26.737 26.737 28.874 -2.137 RESID 84 (H): H 7.790 7.790 7.728 0.062 RESID 85 (P): HA 4.484 4.484 4.557 -0.073 RESID 85 (P): C 177.385 177.385 176.019 1.366 RESID 85 (P): CA 63.082 63.082 62.948 0.134 RESID 85 (P): CB 31.427 31.427 31.967 -0.540 RESID 86 (V): N 120.114 120.114 124.034 -3.920 RESID 86 (V): HA 3.979 3.979 4.305 -0.326 RESID 86 (V): C 176.194 176.194 175.625 0.569 RESID 86 (V): CA 61.745 61.745 59.005 2.740 RESID 86 (V): CB 32.164 32.164 33.586 -1.422 RESID 86 (V): H 8.153 8.153 8.065 0.088 RESID 87 (H): N 124.489 124.489 121.260 3.229 RESID 87 (H): HA 4.584 4.584 4.403 0.181 RESID 87 (H): C 174.110 174.110 174.598 -0.488 RESID 87 (H): CA 55.009 55.009 57.248 -2.239 RESID 87 (H): CB 28.357 28.357 28.993 -0.636 RESID 87 (H): H 8.904 8.904 8.469 0.435 RESID 88 (A): N 126.988 126.988 127.046 -0.058 RESID 88 (A): HA 4.302 4.302 4.627 -0.325 RESID 88 (A): C 177.360 177.360 176.932 0.428 RESID 88 (A): CA 51.202 51.202 51.743 -0.541 RESID 88 (A): CB 18.399 18.399 20.392 -1.993 RESID 88 (A): H 8.474 8.474 8.269 0.205 RESID 89 (G): N 108.584 108.584 110.713 -2.129 RESID 89 (G): CA 44.323 44.323 44.953 -0.630 RESID 89 (G): H 8.023 8.023 8.389 -0.366 RESID 90 (P): HA 4.491 4.491 4.683 -0.192 RESID 90 (P): C 176.616 176.616 176.221 0.395 RESID 90 (P): CA 62.917 62.917 62.732 0.185 RESID 90 (P): CB 32.164 32.164 32.670 -0.506 RESID 91 (I): N 121.361 121.361 120.999 0.362 RESID 91 (I): HA 4.163 4.163 4.451 -0.288 RESID 91 (I): C 175.624 175.624 174.598 1.026 RESID 91 (I): CA 59.402 59.402 60.046 -0.644 RESID 91 (I): CB 38.608 38.608 40.643 -2.035 RESID 91 (I): H 8.171 8.171 8.104 0.067 RESID 92 (A): N 130.113 130.113 130.453 -0.340 RESID 92 (A): HA 4.451 4.451 4.768 -0.317 RESID 92 (A): CA 50.773 50.773 49.733 1.040 RESID 92 (A): CB 16.349 16.349 18.453 -2.104 RESID 92 (A): H 8.306 8.306 8.424 -0.118 RESID 93 (P): HA 4.366 4.366 4.273 0.093 RESID 93 (P): C 178.055 178.055 177.416 0.639 RESID 93 (P): CA 63.503 63.503 63.749 -0.246 RESID 93 (P): CB 30.407 30.407 31.032 -0.625 RESID 94 (G): N 111.052 111.052 113.140 -2.088 RESID 94 (G): C 174.036 174.036 173.975 0.061 RESID 94 (G): CA 45.051 45.051 44.771 0.280 RESID 94 (G): H 8.653 8.653 8.684 -0.031 RESID 95 (Q): N 119.177 119.177 121.519 -2.342 RESID 95 (Q): HA 4.484 4.484 4.355 0.129 RESID 95 (Q): C 175.003 175.003 175.417 -0.414 RESID 95 (Q): CA 54.289 54.289 54.674 -0.385 RESID 95 (Q): CB 27.929 27.929 29.204 -1.275 RESID 95 (Q): H 7.775 7.775 7.710 0.065 RESID 96 (M): N 120.427 120.427 124.480 -4.053 RESID 96 (M): HA 4.368 4.368 4.001 0.367 RESID 96 (M): C 175.946 175.946 175.963 -0.017 RESID 96 (M): CA 54.289 54.289 56.343 -2.054 RESID 96 (M): CB 34.372 34.372 32.430 1.942 RESID 96 (M): H 8.408 8.408 8.384 0.024 RESID 97 (R): N 122.926 122.926 122.437 0.489 RESID 97 (R): HA 4.456 4.456 4.601 -0.145 RESID 97 (R): C 174.706 174.706 174.376 0.330 RESID 97 (R): CA 54.645 54.645 55.569 -0.924 RESID 97 (R): CB 30.272 30.272 33.385 -3.113 RESID 97 (R): H 8.694 8.694 8.907 -0.213 RESID 98 (E): N 123.119 123.119 121.503 1.616 RESID 98 (E): HA 4.336 4.336 4.719 -0.383 RESID 98 (E): CA 53.838 53.838 53.500 0.338 RESID 98 (E): CB 29.082 29.082 30.250 -1.168 RESID 98 (E): H 8.695 8.695 8.740 -0.045 RESID 99 (P): HA 4.190 4.190 4.734 -0.544 RESID 99 (P): C 177.186 177.186 176.743 0.443 RESID 99 (P): CA 62.489 62.489 62.696 -0.207 RESID 99 (P): CB 33.772 33.772 32.473 1.299 RESID 100 (R): N 121.713 121.713 120.201 1.512 RESID 100 (R): HA 4.725 4.725 4.549 0.176 RESID 100 (R): CA 52.959 52.959 54.366 -1.407 RESID 100 (R): CB 28.514 28.514 31.272 -2.758 RESID 100 (R): H 9.784 9.784 8.680 1.104 RESID 101 (G): N 117.130 117.130 107.000 10.130 RESID 101 (G): C 175.896 175.896 175.884 0.012 RESID 101 (G): CA 48.427 48.427 47.493 0.934 RESID 101 (G): H 7.330 7.330 9.008 -1.678 RESID 102 (S): N 114.490 114.490 112.477 2.013 RESID 102 (S): HA 4.117 4.117 4.266 -0.149 RESID 102 (S): C 176.715 176.715 175.320 1.395 RESID 102 (S): CA 60.867 60.867 60.255 0.612 RESID 102 (S): CB 62.489 62.489 63.344 -0.855 RESID 102 (S): H 9.209 9.209 8.453 0.756 RESID 103 (D): N 122.768 122.768 122.197 0.571 RESID 103 (D): HA 4.351 4.351 4.627 -0.276 RESID 103 (D): C 179.667 179.667 178.917 0.750 RESID 103 (D): CA 56.634 56.634 56.175 0.459 RESID 103 (D): CB 35.530 35.530 40.859 -5.329 RESID 103 (D): H 7.060 7.060 7.871 -0.811 RESID 104 (I): N 124.176 124.176 121.366 2.810 RESID 104 (I): HA 2.989 2.989 3.583 -0.594 RESID 104 (I): C 172.498 172.498 176.789 -4.291 RESID 104 (I): CA 63.439 63.439 64.285 -0.847 RESID 104 (I): CB 39.544 39.544 37.835 1.709 RESID 104 (I): H 7.218 7.218 8.178 -0.960 RESID 105 (A): N 111.869 111.869 118.881 -7.012 RESID 105 (A): HA 2.258 2.258 3.473 -1.215 RESID 105 (A): C 177.112 177.112 177.897 -0.785 RESID 105 (A): CA 49.599 49.599 52.579 -2.980 RESID 105 (A): CB 17.227 17.227 19.155 -1.928 RESID 105 (A): H 6.879 6.879 7.444 -0.565 RESID 106 (G): N 101.366 101.366 106.507 -5.141 RESID 106 (G): C 173.614 173.614 175.553 -1.939 RESID 106 (G): H 6.865 6.865 7.896 -1.031 RESID 107 (T): N 112.924 112.924 114.128 -1.204 RESID 107 (T): HA 4.634 4.634 4.108 0.526 RESID 107 (T): C 176.913 176.913 175.474 1.439 RESID 107 (T): CA 63.210 63.210 64.903 -1.693 RESID 107 (T): CB 69.360 69.360 68.803 0.557 RESID 107 (T): H 8.137 8.137 8.278 -0.141 RESID 108 (T): N 105.428 105.428 112.872 -7.444 RESID 108 (T): HA 4.549 4.549 4.485 0.064 RESID 108 (T): C 173.068 173.068 173.489 -0.421 RESID 108 (T): CA 60.574 60.574 61.675 -1.101 RESID 108 (T): CB 68.775 68.775 70.278 -1.502 RESID 108 (T): H 7.045 7.045 8.205 -1.160 RESID 109 (S): N 111.365 111.365 119.208 -7.843 RESID 109 (S): HA 5.165 5.165 4.715 0.450 RESID 109 (S): C 173.962 173.962 173.227 0.735 RESID 109 (S): CA 53.252 53.252 57.880 -4.628 RESID 109 (S): CB 66.139 66.139 65.547 0.591 RESID 109 (S): H 7.040 7.040 7.969 -0.929 RESID 110 (T): N 112.221 112.221 114.853 -2.632 RESID 110 (T): HA 4.592 4.592 4.670 -0.078 RESID 110 (T): C 175.698 175.698 175.800 -0.102 RESID 110 (T): CA 59.110 59.110 60.181 -1.071 RESID 110 (T): CB 70.104 70.104 71.309 -1.205 RESID 110 (T): H 8.663 8.663 8.234 0.429 RESID 111 (L): N 121.676 121.676 122.683 -1.007 RESID 111 (L): HA 4.009 4.009 3.910 0.099 RESID 111 (L): C 177.881 177.881 179.013 -1.132 RESID 111 (L): CA 57.938 57.938 59.429 -1.492 RESID 111 (L): CB 40.591 40.591 41.614 -1.023 RESID 111 (L): H 8.697 8.697 8.742 -0.045 RESID 112 (Q): N 114.490 114.490 117.397 -2.907 RESID 112 (Q): HA 3.853 3.853 4.000 -0.147 RESID 112 (Q): C 179.394 179.394 178.357 1.037 RESID 112 (Q): CA 59.565 59.565 58.674 0.891 RESID 112 (Q): CB 27.910 27.910 27.713 0.197 RESID 112 (Q): H 8.089 8.089 8.676 -0.587 RESID 113 (E): N 119.877 119.877 120.819 -0.942 RESID 113 (E): HA 3.323 3.323 3.987 -0.664 RESID 113 (E): C 177.059 177.059 179.052 -1.993 RESID 113 (E): H 7.680 7.680 7.645 0.035 RESID 114 (Q): N 116.439 116.439 119.424 -2.985 RESID 114 (Q): HA 4.207 4.207 4.015 0.192 RESID 114 (Q): C 178.749 178.749 178.605 0.144 RESID 114 (Q): CA 58.974 58.974 59.518 -0.544 RESID 114 (Q): CB 29.528 29.528 28.555 0.973 RESID 114 (Q): H 7.804 7.804 8.342 -0.538 RESID 115 (I): N 117.302 117.302 119.092 -1.790 RESID 115 (I): HA 3.919 3.919 3.822 0.097 RESID 115 (I): C 179.468 179.468 178.035 1.433 RESID 115 (I): CA 62.489 62.489 63.970 -1.481 RESID 115 (I): CB 37.729 37.729 37.221 0.508 RESID 115 (I): H 8.498 8.498 8.239 0.259 RESID 116 (G): N 119.604 119.604 107.801 11.803 RESID 116 (G): C 175.946 175.946 175.267 0.679 RESID 116 (G): CA 48.430 48.430 46.772 1.659 RESID 116 (G): H 8.169 8.169 8.120 0.049 RESID 117 (W): N 121.361 121.361 122.144 -0.783 RESID 117 (W): HA 4.435 4.435 4.366 0.069 RESID 117 (W): C 178.848 178.848 178.847 0.001 RESID 117 (W): CA 62.496 62.496 58.926 3.570 RESID 117 (W): CB 27.323 27.323 30.016 -2.693 RESID 117 (W): H 8.273 8.273 7.899 0.374 RESID 118 (M): N 116.439 116.439 118.169 -1.730 RESID 118 (M): HA 4.051 4.051 4.200 -0.149 RESID 118 (M): C 177.286 177.286 177.849 -0.563 RESID 118 (M): CA 59.565 59.565 58.819 0.746 RESID 118 (M): CB 29.668 29.668 32.706 -3.038 RESID 118 (M): H 8.514 8.514 8.273 0.241 RESID 119 (T): N 103.866 103.866 112.080 -8.214 RESID 119 (T): HA 4.616 4.616 4.252 0.364 RESID 119 (T): C 173.565 173.565 174.697 -1.132 RESID 119 (T): CA 60.574 60.574 63.663 -3.089 RESID 119 (T): CB 69.946 69.946 69.214 0.732 RESID 119 (T): H 7.817 7.817 7.907 -0.090 RESID 120 (H): N 123.205 123.205 118.243 4.962 RESID 120 (H): HA 4.285 4.285 4.875 -0.590 RESID 120 (H): C 171.878 171.878 173.648 -1.770 RESID 120 (H): CA 56.634 56.634 53.779 2.855 RESID 120 (H): H 7.052 7.052 7.648 -0.596 RESID 121 (N): N 119.955 119.955 117.822 2.133 RESID 121 (N): HA 5.079 5.079 5.176 -0.096 RESID 121 (N): CA 48.859 48.859 50.639 -1.780 RESID 121 (N): CB 39.193 39.193 40.120 -0.927 RESID 121 (N): H 7.538 7.538 8.499 -0.961 RESID 122 (P): CB 33.096 33.096 31.202 1.894 RESID 123 (P): HA 4.539 4.539 4.459 0.080 RESID 123 (P): C 176.070 176.070 175.638 0.432 RESID 123 (P): CA 63.668 63.668 63.303 0.365 RESID 123 (P): CB 31.427 31.427 31.042 0.385 RESID 124 (I): N 122.416 122.416 124.928 -2.512 RESID 124 (I): HA 4.185 4.185 4.384 -0.199 RESID 124 (I): CA 59.110 59.110 57.821 1.289 RESID 124 (I): CB 39.193 39.193 38.116 1.077 RESID 124 (I): H 8.276 8.276 7.512 0.764 RESID 125 (P): HA 4.335 4.335 4.390 -0.055 RESID 125 (P): C 176.614 176.614 177.215 -0.601 RESID 125 (P): CA 61.910 61.910 62.413 -0.503 RESID 125 (P): CB 34.358 34.358 31.990 2.368 RESID 126 (V): N 115.115 115.115 118.922 -3.807 RESID 126 (V): HA 3.492 3.492 4.018 -0.526 RESID 126 (V): C 176.393 176.393 177.081 -0.688 RESID 126 (V): CA 64.246 64.246 63.314 0.932 RESID 126 (V): CB 29.668 29.668 31.767 -2.099 RESID 126 (V): H 8.987 8.987 8.149 0.838 RESID 127 (G): N 106.990 106.990 107.879 -0.889 RESID 127 (G): CA 46.516 46.516 46.822 -0.306 RESID 127 (G): H 7.916 7.916 8.604 -0.688 RESID 128 (E): N 121.676 121.676 120.370 1.306 RESID 128 (E): HA 4.002 4.002 3.878 0.124 RESID 128 (E): C 179.444 179.444 177.755 1.689 RESID 128 (E): CA 58.817 58.817 58.815 0.002 RESID 128 (E): CB 29.082 29.082 28.875 0.207 RESID 128 (E): H 7.403 7.403 8.494 -1.091 RESID 129 (I): N 121.010 121.010 119.324 1.686 RESID 129 (I): HA 3.188 3.188 3.232 -0.044 RESID 129 (I): C 175.971 175.971 177.811 -1.840 RESID 129 (I): CA 65.846 65.846 63.999 1.847 RESID 129 (I): CB 39.058 39.058 37.046 2.012 RESID 129 (I): H 8.152 8.152 7.096 1.056 RESID 130 (Y): N 116.364 116.364 120.879 -4.515 RESID 130 (Y): HA 3.623 3.623 4.137 -0.514 RESID 130 (Y): C 178.526 178.526 177.514 1.012 RESID 130 (Y): H 7.470 7.470 7.221 0.249 RESID 131 (K): N 116.791 116.791 119.044 -2.253 RESID 131 (K): HA 3.678 3.678 3.967 -0.289 RESID 131 (K): C 177.608 177.608 179.141 -1.533 RESID 131 (K): CA 60.731 60.731 59.543 1.188 RESID 131 (K): CB 31.871 31.871 31.688 0.183 RESID 131 (K): H 7.896 7.896 8.816 -0.920 RESID 132 (R): N 117.302 117.302 120.141 -2.839 RESID 132 (R): HA 4.102 4.102 4.035 0.067 RESID 132 (R): CA 58.388 58.388 59.409 -1.021 RESID 132 (R): CB 28.943 28.943 30.007 -1.064 RESID 132 (R): H 7.443 7.443 7.536 -0.093 RESID 133 (W): N 121.361 121.361 119.758 1.603 RESID 133 (W): HA 4.670 4.670 4.539 0.131 RESID 133 (W): C 178.129 178.129 179.243 -1.114 RESID 133 (W): CA 59.110 59.110 58.843 0.267 RESID 133 (W): CB 27.929 27.929 28.467 -0.538 RESID 133 (W): H 8.062 8.062 8.045 0.017 RESID 134 (I): N 119.252 119.252 119.842 -0.590 RESID 134 (I): HA 3.542 3.542 3.479 0.063 RESID 134 (I): C 178.129 178.129 177.997 0.132 RESID 134 (I): CA 65.553 65.553 66.064 -0.511 RESID 134 (I): CB 37.875 37.875 37.717 0.159 RESID 134 (I): H 8.416 8.416 8.584 -0.168 RESID 135 (I): N 121.051 121.051 119.618 1.433 RESID 135 (I): HA 3.471 3.471 3.753 -0.282 RESID 135 (I): C 178.625 178.625 178.385 0.240 RESID 135 (I): CA 65.418 65.418 64.028 1.390 RESID 135 (I): CB 38.472 38.472 36.706 1.766 RESID 135 (I): H 8.681 8.681 7.873 0.808 RESID 136 (L): N 121.715 121.715 120.930 0.785 RESID 136 (L): HA 4.254 4.254 3.938 0.316 RESID 136 (L): C 180.560 180.560 179.114 1.446 RESID 136 (L): CA 58.817 58.817 58.768 0.049 RESID 136 (L): CB 41.244 41.244 41.529 -0.285 RESID 136 (L): H 8.291 8.291 8.316 -0.025 RESID 137 (G): N 107.650 107.650 106.404 1.246 RESID 137 (G): C 175.351 175.351 175.886 -0.535 RESID 137 (G): CA 44.916 44.916 47.178 -2.262 RESID 137 (G): H 8.020 8.020 8.147 -0.127 RESID 138 (L): N 121.051 121.051 122.068 -1.017 RESID 138 (L): HA 3.936 3.936 3.708 0.228 RESID 138 (L): C 178.699 178.699 179.037 -0.338 RESID 138 (L): CA 58.974 58.974 58.281 0.693 RESID 138 (L): CB 41.355 41.355 41.426 -0.071 RESID 138 (L): H 9.388 9.388 8.016 1.372 RESID 139 (N): N 115.739 115.739 117.045 -1.306 RESID 139 (N): HA 4.372 4.372 4.370 0.002 RESID 139 (N): C 177.583 177.583 177.602 -0.019 RESID 139 (N): CA 57.645 57.645 56.155 1.490 RESID 139 (N): CB 38.388 38.388 38.267 0.121 RESID 139 (N): H 8.476 8.476 8.327 0.149 RESID 140 (K): N 119.252 119.252 120.464 -1.212 RESID 140 (K): HA 4.096 4.096 3.973 0.123 RESID 140 (K): C 177.558 177.558 179.018 -1.460 RESID 140 (K): CA 59.565 59.565 59.519 0.046 RESID 140 (K): CB 32.599 32.599 32.539 0.059 RESID 140 (K): H 7.523 7.523 7.511 0.012 RESID 141 (I): N 120.307 120.307 120.318 -0.011 RESID 141 (I): HA 3.753 3.753 3.565 0.188 RESID 141 (I): C 178.055 178.055 177.670 0.385 RESID 141 (I): CA 65.854 65.854 65.470 0.384 RESID 141 (I): CB 37.887 37.887 37.876 0.011 RESID 141 (I): H 7.690 7.690 8.269 -0.579 RESID 142 (V): N 118.900 118.900 118.620 0.280 RESID 142 (V): HA 3.964 3.964 3.114 0.850 RESID 142 (V): C 178.179 178.179 177.129 1.050 RESID 142 (V): CA 64.862 64.862 65.929 -1.067 RESID 142 (V): CB 31.579 31.579 31.769 -0.190 RESID 142 (V): H 8.565 8.565 8.056 0.509 RESID 143 (R): N 117.846 117.846 118.454 -0.608 RESID 143 (R): HA 4.133 4.133 4.212 -0.079 RESID 143 (R): C 178.699 178.699 177.286 1.413 RESID 143 (R): CA 58.393 58.393 58.060 0.333 RESID 143 (R): H 7.442 7.442 7.527 -0.085 RESID 144 (M): N 117.846 117.846 117.224 0.622 RESID 144 (M): HA 4.177 4.177 4.095 0.082 RESID 144 (M): C 176.715 176.715 176.529 0.186 RESID 144 (M): CA 57.059 57.059 57.570 -0.511 RESID 144 (M): CB 32.599 32.599 32.962 -0.363 RESID 144 (M): H 7.772 7.772 7.504 0.268 RESID 145 (Y): N 116.989 116.989 110.470 6.519 RESID 145 (Y): HA 4.567 4.567 4.739 -0.172 RESID 145 (Y): C 175.673 175.673 175.739 -0.066 RESID 145 (Y): CA 57.806 57.806 55.823 1.983 RESID 145 (Y): CB 38.461 38.461 39.162 -0.701 RESID 145 (Y): H 7.903 7.903 6.712 1.191 RESID 146 (S): N 117.315 117.315 116.047 1.268 RESID 146 (S): HA 4.753 4.753 4.907 -0.154 RESID 146 (S): CA 55.888 55.888 55.345 0.543 RESID 146 (S): CB 63.503 63.503 63.895 -0.392 RESID 146 (S): H 7.782 7.782 7.700 0.082 RESID 147 (P): HA 4.112 4.112 4.455 -0.343 RESID 147 (P): C 177.360 177.360 177.526 -0.166 RESID 147 (P): CA 62.489 62.489 65.605 -3.116 RESID 147 (P): CB 31.142 31.142 32.287 -1.145 RESID 148 (T): N 114.330 114.330 107.050 7.280 RESID 148 (T): HA 4.215 4.215 4.490 -0.275 RESID 148 (T): C 174.234 174.234 175.883 -1.649 RESID 148 (T): CA 61.910 61.910 63.518 -1.608 RESID 148 (T): CB 68.944 68.944 68.980 -0.036 RESID 148 (T): H 8.090 8.090 8.054 0.036 RESID 149 (S): N 116.989 116.989 117.363 -0.374 RESID 149 (S): HA 4.455 4.455 4.415 0.040 RESID 149 (S): C 178.575 178.575 176.261 2.314 RESID 149 (S): CA 57.499 57.499 60.832 -3.333 RESID 149 (S): CB 64.089 64.089 63.159 0.930 RESID 149 (S): H 8.250 8.250 8.360 -0.110 RESID 150 (I): N 122.301 122.301 122.378 -0.077 RESID 150 (I): HA 4.074 4.074 3.708 0.366 RESID 150 (I): C 178.451 178.451 177.850 0.601 RESID 150 (I): CA 60.867 60.867 64.595 -3.728 RESID 150 (I): CB 40.220 40.220 37.171 3.049 RESID 150 (I): H 7.877 7.877 8.496 -0.619 RESID 151 (L): N 118.864 118.864 117.056 1.808 RESID 151 (L): HA 3.853 3.853 4.102 -0.249 RESID 151 (L): C 177.608 177.608 177.653 -0.045 RESID 151 (L): CA 57.217 57.217 56.670 0.547 RESID 151 (L): CB 40.788 40.788 40.774 0.014 RESID 151 (L): H 7.544 7.544 7.834 -0.290 RESID 152 (D): N 115.736 115.736 117.694 -1.958 RESID 152 (D): HA 4.624 4.624 4.557 0.067 RESID 152 (D): C 175.772 175.772 176.889 -1.117 RESID 152 (D): CA 53.252 53.252 55.576 -2.324 RESID 152 (D): CB 40.410 40.410 41.748 -1.339 RESID 152 (D): H 7.610 7.610 7.957 -0.347 RESID 153 (I): N 121.699 121.699 121.538 0.161 RESID 153 (I): HA 4.151 4.151 4.415 -0.264 RESID 153 (I): C 173.713 173.713 174.441 -0.728 RESID 153 (I): CA 59.402 59.402 60.659 -1.257 RESID 153 (I): CB 35.093 35.093 36.459 -1.366 RESID 153 (I): H 7.406 7.406 7.469 -0.063 RESID 154 (R): N 124.877 124.877 123.632 1.245 RESID 154 (R): HA 4.750 4.750 4.491 0.259 RESID 154 (R): C 175.723 175.723 175.562 0.161 RESID 154 (R): CA 53.838 53.838 54.030 -0.192 RESID 154 (R): CB 30.272 30.272 31.643 -1.371 RESID 154 (R): H 8.193 8.193 7.434 0.759 RESID 155 (Q): N 126.363 126.363 121.620 4.743 RESID 155 (Q): HA 3.720 3.720 4.308 -0.588 RESID 155 (Q): C 177.037 177.037 175.138 1.899 RESID 155 (Q): CA 54.875 54.875 54.358 0.517 RESID 155 (Q): CB 26.151 26.151 27.806 -1.655 RESID 155 (Q): H 7.647 7.647 8.051 -0.404 RESID 156 (G): N 116.439 116.439 111.871 4.568 RESID 156 (G): CA 44.465 44.465 42.671 1.794 RESID 156 (G): H 9.772 9.772 8.514 1.258 RESID 157 (P): HA 4.372 4.372 4.351 0.021 RESID 157 (P): C 178.551 178.551 176.899 1.652 RESID 157 (P): CA 64.832 64.832 64.382 0.450 RESID 157 (P): CB 30.857 30.857 32.286 -1.429 RESID 158 (K): N 116.364 116.364 117.794 -1.430 RESID 158 (K): HA 4.277 4.277 4.529 -0.252 RESID 158 (K): C 175.499 175.499 175.903 -0.404 RESID 158 (K): CA 54.423 54.423 55.239 -0.816 RESID 158 (K): CB 31.427 31.427 31.823 -0.396 RESID 158 (K): H 8.511 8.511 8.410 0.101 RESID 159 (E): N 125.580 125.580 120.606 4.974 RESID 159 (E): HA 4.537 4.537 4.771 -0.234 RESID 159 (E): CA 54.874 54.874 53.412 1.462 RESID 159 (E): CB 30.993 30.993 31.182 -0.189 RESID 159 (E): H 6.922 6.922 7.481 -0.559 RESID 160 (P): HA 4.556 4.556 4.648 -0.092 RESID 160 (P): C 177.410 177.410 176.618 0.792 RESID 161 (F): N 128.041 128.041 127.814 0.227 RESID 161 (F): HA 4.381 4.381 4.258 0.123 RESID 161 (F): C 176.740 176.740 177.196 -0.456 RESID 161 (F): CA 61.910 61.910 60.735 1.175 RESID 161 (F): CB 38.608 38.608 39.661 -1.053 RESID 161 (F): H 9.424 9.424 9.028 0.396 RESID 162 (R): N 115.115 115.115 120.060 -4.945 RESID 162 (R): HA 3.711 3.711 4.014 -0.303 RESID 162 (R): C 177.162 177.162 178.022 -0.860 RESID 162 (R): CA 59.695 59.695 59.806 -0.111 RESID 162 (R): CB 29.646 29.646 29.088 0.558 RESID 162 (R): H 8.989 8.989 8.618 0.371 RESID 163 (D): N 118.239 118.239 117.681 0.558 RESID 163 (D): HA 4.302 4.302 4.333 -0.031 RESID 163 (D): C 178.055 178.055 178.709 -0.654 RESID 163 (D): CA 56.474 56.474 57.418 -0.944 RESID 163 (D): CB 39.644 39.644 40.035 -0.391 RESID 163 (D): H 6.863 6.863 8.441 -1.578 RESID 164 (Y): N 124.174 124.174 120.071 4.103 RESID 164 (Y): HA 4.455 4.455 4.136 0.319 RESID 164 (Y): C 177.459 177.459 178.120 -0.661 RESID 164 (Y): CA 57.217 57.217 61.424 -4.207 RESID 164 (Y): CB 37.729 37.729 38.246 -0.517 RESID 164 (Y): H 7.469 7.469 7.747 -0.278 RESID 165 (V): N 119.955 119.955 118.477 1.478 RESID 165 (V): HA 2.690 2.690 3.414 -0.724 RESID 165 (V): C 177.658 177.658 177.312 0.346 RESID 165 (V): CA 66.013 66.013 66.530 -0.517 RESID 165 (V): CB 30.857 30.857 31.065 -0.208 RESID 165 (V): H 8.153 8.153 8.199 -0.046 RESID 166 (D): N 117.302 117.302 119.625 -2.323 RESID 166 (D): HA 4.389 4.389 3.967 0.422 RESID 166 (D): C 176.219 176.219 178.287 -2.068 RESID 166 (D): CA 57.220 57.220 57.195 0.025 RESID 166 (D): CB 40.220 40.220 40.883 -0.663 RESID 166 (D): H 7.444 7.444 7.784 -0.340 RESID 167 (R): N 119.489 119.489 118.275 1.214 RESID 167 (R): HA 4.114 4.114 4.037 0.077 RESID 167 (R): C 176.293 176.293 178.483 -2.190 RESID 167 (R): CA 59.402 59.402 57.379 2.023 RESID 167 (R): CB 30.114 30.114 29.523 0.591 RESID 167 (R): H 7.845 7.845 7.565 0.280 RESID 168 (F): N 123.864 123.864 123.265 0.599 RESID 168 (F): HA 3.804 3.804 4.113 -0.309 RESID 168 (F): C 177.087 177.087 176.768 0.319 RESID 168 (F): CA 61.453 61.453 62.228 -0.775 RESID 168 (F): CB 36.715 36.715 38.940 -2.225 RESID 168 (F): H 8.912 8.912 8.013 0.899 RESID 169 (Y): N 116.052 116.052 115.733 0.319 RESID 169 (Y): HA 4.033 4.033 4.337 -0.304 RESID 169 (Y): C 175.673 175.673 177.741 -2.068 RESID 169 (Y): CA 61.317 61.317 58.632 2.685 RESID 169 (Y): CB 36.703 36.703 37.248 -0.545 RESID 169 (Y): H 8.517 8.517 7.858 0.659 RESID 170 (K): N 121.676 121.676 120.470 1.206 RESID 170 (K): HA 3.978 3.978 4.109 -0.131 RESID 170 (K): C 176.219 176.219 178.811 -2.592 RESID 170 (K): CA 59.695 59.695 59.369 0.326 RESID 170 (K): CB 31.871 31.871 32.135 -0.264 RESID 170 (K): H 8.295 8.295 7.185 1.110 RESID 171 (T): N 116.791 116.791 114.265 2.526 RESID 171 (T): HA 3.951 3.951 4.116 -0.165 RESID 171 (T): C 179.096 179.096 175.588 3.508 RESID 171 (T): CA 66.432 66.432 65.286 1.146 RESID 171 (T): CB 67.896 67.896 69.008 -1.113 RESID 171 (T): H 7.607 7.607 8.082 -0.475 RESID 172 (L): N 122.768 122.768 119.990 2.778 RESID 172 (L): HA 3.820 3.820 4.371 -0.551 RESID 172 (L): C 176.913 176.913 177.347 -0.434 RESID 172 (L): CA 57.352 57.352 56.725 0.627 RESID 172 (L): CB 41.537 41.537 42.490 -0.953 RESID 172 (L): H 7.874 7.874 7.552 0.322 RESID 173 (R): N 116.663 116.663 118.343 -1.680 RESID 173 (R): HA 4.135 4.135 4.268 -0.133 RESID 173 (R): C 178.055 178.055 178.163 -0.108 RESID 173 (R): CA 57.645 57.645 57.630 0.015 RESID 173 (R): CB 29.235 29.235 29.393 -0.158 RESID 173 (R): H 7.899 7.899 8.195 -0.296 RESID 174 (A): N 121.051 121.051 120.486 0.565 RESID 174 (A): HA 4.210 4.210 4.436 -0.226 RESID 174 (A): C 175.648 175.648 177.675 -2.027 RESID 174 (A): CA 52.959 52.959 52.550 0.409 RESID 174 (A): CB 17.520 17.520 18.633 -1.113 RESID 174 (A): H 7.520 7.520 7.834 -0.314 RESID 175 (E): N 117.846 117.846 119.112 -1.266 RESID 175 (E): HA 4.239 4.239 4.323 -0.084 RESID 175 (E): C 176.765 176.765 177.279 -0.514 RESID 175 (E): CA 55.888 55.888 57.449 -1.561 RESID 175 (E): CB 29.082 29.082 30.868 -1.786 RESID 175 (E): H 7.782 7.782 7.702 0.080 RESID 176 (Q): N 118.239 118.239 118.154 0.085 RESID 176 (Q): HA 4.163 4.163 4.550 -0.387 RESID 176 (Q): C 178.551 178.551 174.085 4.466 RESID 176 (Q): CA 55.595 55.595 55.665 -0.070 RESID 176 (Q): CB 27.982 27.982 29.627 -1.645 RESID 176 (Q): H 8.089 8.089 8.201 -0.112 RESID 177 (A): N 122.768 122.768 123.823 -1.055 RESID 177 (A): HA 4.285 4.285 4.610 -0.325 RESID 177 (A): C 176.616 176.616 176.395 0.221 RESID 177 (A): CA 53.720 53.720 52.959 0.761 RESID 177 (A): CB 17.944 17.944 20.098 -2.154 RESID 177 (A): H 7.859 7.859 8.109 -0.250 RESID 178 (S): N 114.490 114.490 116.114 -1.624 RESID 178 (S): HA 4.356 4.356 4.650 -0.294 RESID 178 (S): C 174.706 174.706 174.536 0.170 RESID 178 (S): CA 57.645 57.645 58.884 -1.239 RESID 178 (S): CB 63.796 63.796 63.366 0.430 RESID 178 (S): H 8.086 8.086 8.437 -0.351 RESID 179 (Q): N 120.739 120.739 121.509 -0.770 RESID 179 (Q): HA 4.135 4.135 4.548 -0.413 RESID 179 (Q): C 177.286 177.286 175.103 2.183 RESID 179 (Q): CA 56.474 56.474 56.041 0.433 RESID 179 (Q): CB 28.064 28.064 29.820 -1.756 RESID 179 (Q): H 8.469 8.469 8.083 0.386 RESID 180 (E): N 118.864 118.864 120.725 -1.861 RESID 180 (E): HA 4.199 4.199 4.586 -0.387 RESID 180 (E): C 177.583 177.583 175.004 2.579 RESID 180 (E): CA 57.059 57.059 56.663 0.396 RESID 180 (E): CB 28.650 28.650 30.556 -1.906 RESID 180 (E): H 8.387 8.387 8.364 0.023 RESID 181 (V): N 120.114 120.114 120.162 -0.048 RESID 181 (V): HA 3.917 3.917 4.413 -0.496 RESID 181 (V): C 178.228 178.228 175.208 3.020 RESID 181 (V): CA 62.917 62.917 62.145 0.772 RESID 181 (V): CB 31.647 31.647 32.768 -1.121 RESID 181 (V): H 7.685 7.685 8.049 -0.364 RESID 182 (K): N 118.552 118.552 118.116 0.436 RESID 182 (K): HA 4.129 4.129 4.535 -0.406 RESID 182 (K): C 177.930 177.930 176.855 1.075 RESID 182 (K): CA 56.766 56.766 56.473 0.293 RESID 182 (K): CB 31.579 31.579 32.143 -0.564 RESID 182 (K): H 8.447 8.447 8.034 0.413 RESID 183 (N): N 118.864 118.864 117.823 1.041 RESID 183 (N): HA 4.670 4.670 4.548 0.122 RESID 183 (N): C 178.327 178.327 175.530 2.797 RESID 183 (N): CA 53.545 53.545 55.124 -1.579 RESID 183 (N): CB 37.729 37.729 38.721 -0.992 RESID 183 (N): H 8.464 8.464 8.294 0.170 RESID 184 (A): N 122.301 122.301 119.645 2.656 RESID 184 (A): HA 4.187 4.187 4.634 -0.447 RESID 184 (A): C 175.896 175.896 177.985 -2.089 RESID 184 (A): CA 52.666 52.666 52.832 -0.166 RESID 184 (A): CB 17.520 17.520 19.250 -1.730 RESID 184 (A): H 8.087 8.087 7.919 0.168 RESID 185 (A): N 121.989 121.989 123.198 -1.209 RESID 185 (A): HA 4.295 4.295 4.100 0.195 RESID 185 (A): C 176.070 176.070 179.964 -3.894 RESID 185 (A): CA 52.959 52.959 55.419 -2.460 RESID 185 (A): CB 17.227 17.227 18.394 -1.167 RESID 185 (A): H 8.254 8.254 8.504 -0.250 RESID 186 (T): N 114.177 114.177 112.544 1.633 RESID 186 (T): HA 3.932 3.932 4.340 -0.408 RESID 186 (T): C 180.064 180.064 176.158 3.906 RESID 186 (T): CA 64.246 64.246 65.924 -1.678 RESID 186 (T): CB 68.482 68.482 69.066 -0.583 RESID 186 (T): H 8.093 8.093 7.747 0.346 RESID 187 (E): N 118.864 118.864 121.820 -2.956 RESID 187 (E): HA 4.037 4.037 4.030 0.007 RESID 187 (E): C 177.831 177.831 178.577 -0.746 RESID 187 (E): CA 58.524 58.524 59.701 -1.177 RESID 187 (E): CB 28.064 28.064 29.219 -1.155 RESID 187 (E): H 8.398 8.398 8.621 -0.223 RESID 188 (T): N 111.677 111.677 113.578 -1.901 RESID 188 (T): HA 3.956 3.956 4.131 -0.175 RESID 188 (T): C 176.268 176.268 176.591 -0.323 RESID 188 (T): CA 64.381 64.381 65.319 -0.938 RESID 188 (T): CB 68.482 68.482 69.178 -0.696 RESID 188 (T): H 7.636 7.636 8.351 -0.715 RESID 189 (L): N 122.301 122.301 123.676 -1.375 RESID 189 (L): HA 4.105 4.105 4.288 -0.183 RESID 189 (L): C 177.261 177.261 178.982 -1.721 RESID 189 (L): CA 56.766 56.766 58.700 -1.934 RESID 189 (L): CB 41.829 41.829 42.100 -0.271 RESID 189 (L): H 7.878 7.878 7.642 0.236 RESID 190 (L): N 119.489 119.489 119.940 -0.451 RESID 190 (L): HA 3.521 3.521 3.162 0.359 RESID 190 (L): C 177.583 177.583 178.219 -0.636 RESID 190 (L): CA 57.220 57.220 57.547 -0.327 RESID 190 (L): CB 41.392 41.392 41.619 -0.227 RESID 190 (L): H 7.512 7.512 8.228 -0.716 RESID 191 (V): N 116.364 116.364 117.972 -1.608 RESID 191 (V): HA 3.604 3.604 3.538 0.066 RESID 191 (V): C 177.286 177.286 177.593 -0.307 RESID 191 (V): CA 66.013 66.013 66.112 -0.099 RESID 191 (V): CB 31.286 31.286 31.682 -0.396 RESID 191 (V): H 7.480 7.480 7.476 0.004 RESID 192 (Q): N 116.403 116.403 117.539 -1.136 RESID 192 (Q): HA 3.831 3.831 4.023 -0.192 RESID 192 (Q): C 177.534 177.534 178.302 -0.768 RESID 192 (Q): CA 58.974 58.974 58.769 0.205 RESID 192 (Q): CB 30.857 30.857 29.071 1.786 RESID 192 (Q): H 7.765 7.765 8.229 -0.464 RESID 193 (N): N 115.115 115.115 117.951 -2.836 RESID 193 (N): HA 4.827 4.827 4.502 0.325 RESID 193 (N): C 181.379 181.379 174.939 6.440 RESID 193 (N): CA 52.080 52.080 54.693 -2.613 RESID 193 (N): CB 37.729 37.729 38.822 -1.093 RESID 193 (N): H 7.768 7.768 8.055 -0.287 RESID 194 (A): N 124.176 124.176 121.567 2.609 RESID 194 (A): HA 4.270 4.270 4.251 0.019 RESID 194 (A): C 175.648 175.648 176.453 -0.805 RESID 194 (A): CA 51.202 51.202 51.716 -0.514 RESID 194 (A): CB 18.556 18.556 19.542 -0.986 RESID 194 (A): H 7.217 7.217 7.438 -0.221 RESID 195 (N): N 119.177 119.177 117.138 2.039 RESID 195 (N): HA 4.534 4.534 4.518 0.016 RESID 195 (N): CA 50.909 50.909 51.971 -1.062 RESID 195 (N): CB 34.800 34.800 37.283 -2.483 RESID 195 (N): H 8.992 8.992 8.260 0.732 RESID 196 (P): HA 4.269 4.269 4.233 0.036 RESID 196 (P): C 178.824 178.824 178.334 0.490 RESID 196 (P): CA 65.553 65.553 65.624 -0.071 RESID 196 (P): CB 31.579 31.579 31.928 -0.349 RESID 197 (D): N 114.802 114.802 118.965 -4.163 RESID 197 (D): HA 4.292 4.292 4.339 -0.047 RESID 197 (D): C 179.022 179.022 178.440 0.582 RESID 197 (D): CA 56.307 56.307 57.880 -1.573 RESID 197 (D): CB 40.806 40.806 40.002 0.804 RESID 197 (D): H 7.623 7.623 8.993 -1.370 RESID 198 (C): N 115.739 115.739 118.328 -2.589 RESID 198 (C): HA 4.243 4.243 3.939 0.304 RESID 198 (C): C 176.343 176.343 176.305 0.038 RESID 198 (C): CA 62.917 62.917 61.394 1.523 RESID 198 (C): CB 27.323 27.323 27.402 -0.079 RESID 198 (C): H 8.469 8.469 8.178 0.291 RESID 199 (K): N 121.051 121.051 121.176 -0.125 RESID 199 (K): HA 4.202 4.202 3.840 0.362 RESID 199 (K): C 176.616 176.616 178.660 -2.044 RESID 199 (K): CA 59.560 59.560 59.705 -0.145 RESID 199 (K): CB 31.579 31.579 31.758 -0.179 RESID 199 (K): H 9.401 9.401 7.564 1.837 RESID 200 (T): N 112.302 112.302 115.251 -2.949 RESID 200 (T): HA 3.728 3.728 4.044 -0.316 RESID 200 (T): C 176.318 176.318 176.722 -0.404 RESID 200 (T): CA 66.139 66.139 67.504 -1.365 RESID 200 (T): CB 68.189 68.189 68.566 -0.377 RESID 200 (T): H 7.512 7.512 7.788 -0.276 RESID 201 (I): N 121.676 121.676 121.721 -0.045 RESID 201 (I): HA 3.587 3.587 3.686 -0.099 RESID 201 (I): C 177.261 177.261 177.889 -0.628 RESID 201 (I): CA 64.246 64.246 65.278 -1.032 RESID 201 (I): CB 37.143 37.143 37.915 -0.772 RESID 201 (I): H 6.704 6.704 7.283 -0.579 RESID 202 (L): N 118.239 118.239 120.377 -2.138 RESID 202 (L): HA 3.682 3.682 3.845 -0.163 RESID 202 (L): C 178.228 178.228 178.988 -0.760 RESID 202 (L): CA 56.766 56.766 58.127 -1.361 RESID 202 (L): CB 41.829 41.829 40.548 1.281 RESID 202 (L): H 8.421 8.421 8.386 0.035 RESID 203 (K): N 118.425 118.425 118.553 -0.128 RESID 203 (K): HA 3.936 3.936 3.908 0.028 RESID 203 (K): C 178.253 178.253 178.952 -0.699 RESID 203 (K): CA 58.231 58.231 59.116 -0.885 RESID 203 (K): CB 30.993 30.993 32.124 -1.131 RESID 203 (K): H 8.403 8.403 8.061 0.342 RESID 204 (A): N 119.177 119.177 120.348 -1.171 RESID 204 (A): HA 4.181 4.181 4.186 -0.005 RESID 204 (A): C 178.699 178.699 179.299 -0.600 RESID 204 (A): CA 53.116 53.116 53.922 -0.806 RESID 204 (A): CB 17.227 17.227 18.446 -1.219 RESID 204 (A): H 7.061 7.061 7.460 -0.399 RESID 205 (L): N 117.302 117.302 118.451 -1.149 RESID 205 (L): HA 4.094 4.094 4.176 -0.082 RESID 205 (L): C 178.303 178.303 177.129 1.174 RESID 205 (L): CA 56.045 56.045 55.504 0.541 RESID 205 (L): CB 41.392 41.392 42.813 -1.421 RESID 205 (L): H 7.329 7.329 7.567 -0.238 RESID 206 (G): N 103.866 103.866 106.641 -2.775 RESID 206 (G): CA 43.880 43.880 44.058 -0.178 RESID 206 (G): H 7.355 7.355 7.582 -0.227 RESID 207 (P): HA 4.451 4.451 4.431 0.020 RESID 207 (P): C 178.055 178.055 177.664 0.391 RESID 207 (P): CA 62.917 62.917 62.858 0.059 RESID 207 (P): CB 30.700 30.700 32.059 -1.359 RESID 208 (G): N 109.178 109.178 106.511 2.667 RESID 208 (G): CA 44.758 44.758 45.316 -0.557 RESID 208 (G): H 8.684 8.684 8.584 0.100 RESID 209 (A): N 122.926 122.926 122.423 0.503 RESID 209 (A): HA 4.337 4.337 4.193 0.144 RESID 209 (A): C 177.608 177.608 177.377 0.231 RESID 209 (A): CA 52.531 52.531 52.325 0.206 RESID 209 (A): CB 17.970 17.970 19.721 -1.751 RESID 209 (A): H 7.053 7.053 7.688 -0.635 RESID 210 (T): N 112.615 112.615 117.757 -5.142 RESID 210 (T): HA 4.356 4.356 4.498 -0.142 RESID 210 (T): C 174.904 174.904 176.198 -1.294 RESID 210 (T): CA 59.560 59.560 61.016 -1.456 RESID 210 (T): CB 70.703 70.703 70.768 -0.065 RESID 210 (T): H 8.467 8.467 8.076 0.391 RESID 211 (L): N 121.989 121.989 121.393 0.596 RESID 211 (L): HA 4.262 4.262 4.013 0.249 RESID 211 (L): C 179.002 179.002 178.364 0.638 RESID 211 (L): CA 57.352 57.352 58.776 -1.424 RESID 211 (L): CB 40.072 40.072 41.626 -1.554 RESID 211 (L): H 8.837 8.837 8.687 0.150 RESID 212 (E): N 117.011 117.011 118.378 -1.367 RESID 212 (E): HA 3.943 3.943 3.994 -0.051 RESID 212 (E): C 181.230 181.230 178.639 2.591 RESID 212 (E): CA 59.695 59.695 59.496 0.199 RESID 212 (E): CB 28.357 28.357 28.890 -0.532 RESID 212 (E): H 8.505 8.505 8.545 -0.040 RESID 213 (E): N 120.427 120.427 119.744 0.683 RESID 213 (E): HA 3.874 3.874 4.078 -0.204 RESID 213 (E): C 180.014 180.014 178.996 1.018 RESID 213 (E): CA 58.524 58.524 59.002 -0.478 RESID 213 (E): CB 29.384 29.384 29.623 -0.239 RESID 213 (E): H 7.690 7.690 7.766 -0.076 RESID 214 (M): N 118.552 118.552 119.339 -0.787 RESID 214 (M): HA 4.019 4.019 3.964 0.055 RESID 214 (M): C 177.335 177.335 178.587 -1.252 RESID 214 (M): CA 59.695 59.695 59.862 -0.167 RESID 214 (M): CB 32.164 32.164 32.616 -0.452 RESID 214 (M): H 8.446 8.446 8.643 -0.197 RESID 215 (M): N 116.364 116.364 118.265 -1.901 RESID 215 (M): HA 4.119 4.119 4.197 -0.078 RESID 215 (M): C 174.284 174.284 178.358 -4.074 RESID 215 (M): CA 58.524 58.524 58.733 -0.209 RESID 215 (M): CB 31.871 31.871 31.859 0.012 RESID 215 (M): H 8.514 8.514 8.240 0.274 RESID 216 (T): N 116.052 116.052 115.488 0.564 RESID 216 (T): HA 3.788 3.788 4.056 -0.268 RESID 216 (T): C 176.616 176.616 176.646 -0.030 RESID 216 (T): CA 65.553 65.553 67.002 -1.449 RESID 216 (T): CB 67.896 67.896 68.730 -0.834 RESID 216 (T): H 8.255 8.255 7.783 0.472 RESID 217 (A): N 122.301 122.301 123.944 -1.643 RESID 217 (A): HA 4.229 4.229 4.178 0.051 RESID 217 (A): C 180.064 180.064 179.241 0.823 RESID 217 (A): CA 54.289 54.289 55.141 -0.852 RESID 217 (A): CB 18.106 18.106 18.090 0.017 RESID 217 (A): H 7.874 7.874 8.238 -0.364 RESID 218 (C): N 110.115 110.115 116.785 -6.670 RESID 218 (C): HA 4.302 4.302 3.970 0.332 RESID 218 (C): C 175.400 175.400 176.478 -1.078 RESID 218 (C): CA 59.565 59.565 62.907 -3.342 RESID 218 (C): CB 27.949 27.949 27.854 0.095 RESID 218 (C): H 7.271 7.271 8.069 -0.798 RESID 219 (Q): N 121.364 121.364 117.502 3.862 RESID 219 (Q): HA 4.186 4.186 4.250 -0.064 RESID 219 (Q): C 176.442 176.442 177.887 -1.445 RESID 219 (Q): CA 57.803 57.803 57.767 0.036 RESID 219 (Q): CB 27.920 27.920 28.820 -0.900 RESID 219 (Q): H 7.425 7.425 7.876 -0.451 RESID 220 (G): N 109.490 109.490 108.286 1.204 RESID 220 (G): C 177.355 177.355 174.853 2.502 RESID 220 (G): CA 44.465 44.465 45.656 -1.191 RESID 220 (G): H 8.597 8.597 7.940 0.657 RESID 221 (V): N 120.114 120.114 120.984 -0.870 RESID 221 (V): HA 3.888 3.888 4.130 -0.242 RESID 221 (V): C 176.938 176.938 176.195 0.743 RESID 221 (V): CA 62.624 62.624 62.032 0.591 RESID 221 (V): CB 30.407 30.407 32.734 -2.327 RESID 221 (V): H 7.284 7.284 7.604 -0.320 RESID 222 (G): N 115.427 115.427 114.132 1.295 RESID 222 (G): C 174.036 174.036 174.304 -0.268 RESID 222 (G): CA 44.173 44.173 45.371 -1.198 RESID 222 (G): H 8.665 8.665 8.705 -0.040 RESID 223 (G): N 107.928 107.928 107.247 0.681 RESID 223 (G): CA 43.158 43.158 43.490 -0.332 RESID 223 (G): H 7.913 7.913 7.475 0.438 RESID 224 (P): HA 4.418 4.418 4.371 0.047 RESID 224 (P): C 177.806 177.806 177.463 0.343 RESID 224 (P): CA 62.624 62.624 63.115 -0.491 RESID 224 (P): CB 30.441 30.441 32.016 -1.575 RESID 225 (G): N 108.553 108.553 108.449 0.104 RESID 225 (G): C 173.962 173.962 173.935 0.027 RESID 225 (G): CA 44.758 44.758 45.053 -0.295 RESID 225 (G): H 8.449 8.449 8.107 0.342 RESID 226 (H): N 118.239 118.239 119.215 -0.976 RESID 226 (H): HA 4.584 4.584 4.502 0.082 RESID 226 (H): C 174.433 174.433 175.334 -0.901 RESID 226 (H): CA 55.302 55.302 56.209 -0.907 RESID 226 (H): CB 29.100 29.100 31.108 -2.008 RESID 226 (H): H 8.156 8.156 8.119 0.037 RESID 227 (K): N 121.676 121.676 124.782 -3.106 RESID 227 (K): HA 4.290 4.290 4.210 0.080 RESID 227 (K): C 175.896 175.896 176.261 -0.365 RESID 227 (K): CA 55.595 55.595 56.505 -0.910 RESID 227 (K): CB 30.407 30.407 33.164 -2.757 RESID 227 (K): H 8.313 8.313 8.092 0.221 RESID 228 (A): N 124.801 124.801 121.971 2.830 RESID 228 (A): HA 4.229 4.229 4.257 -0.028 RESID 228 (A): C 177.509 177.509 177.906 -0.397 RESID 228 (A): CA 51.202 51.202 52.538 -1.336 RESID 228 (A): CB 17.813 17.813 19.007 -1.194 RESID 228 (A): H 8.283 8.283 8.270 0.013 RESID 229 (R): N 120.427 120.427 121.026 -0.599 RESID 229 (R): HA 4.326 4.326 4.161 0.165 RESID 229 (R): C 176.045 176.045 175.956 0.089 RESID 229 (R): CA 55.302 55.302 56.640 -1.338 RESID 229 (R): CB 28.064 28.064 30.804 -2.740 RESID 229 (R): H 8.328 8.328 8.454 -0.126 RESID 230 (V): N 121.051 121.051 119.353 1.698 RESID 230 (V): HA 4.067 4.067 4.305 -0.238 RESID 230 (V): C 173.143 173.143 175.810 -2.667 RESID 230 (V): CA 61.745 61.745 61.258 0.487 RESID 230 (V): CB 31.579 31.579 33.555 -1.976 RESID 230 (V): H 8.043 8.043 8.199 -0.156 N HA C CA CB H RESID 2 (I): 0.378 -0.035 0.018 -0.940 -3.523 0.788 RESID 3 (V): 1.374 -0.518 -1.488 0.804 -1.610 0.373 RESID 4 (Q): -4.588 0.019 1.470 0.164 2.219 -0.352 RESID 5 (N): 4.685 0.235 -1.844 -0.323 0.992 0.160 RESID 6 (L): 2.160 0.058 -0.429 -1.472 0.622 -0.074 RESID 7 (Q): -0.863 -0.135 0.034 -0.534 0.010 -0.649 RESID 8 (G): 1.539 ----- 0.910 0.113 ----- 0.612 RESID 9 (Q): 1.578 -0.288 1.239 0.814 -2.913 0.124 RESID 10 (M): -1.205 -0.171 -1.198 -0.163 -1.848 -0.330 RESID 11 (V): -2.042 -0.419 0.821 1.602 -3.348 0.070 RESID 12 (H): 1.962 -0.516 0.679 0.612 -1.667 0.746 RESID 13 (Q): 4.662 -0.132 -1.724 -0.746 0.763 -0.381 RESID 14 (A): -1.214 0.069 0.284 0.704 -1.730 -0.072 RESID 15 (I): 2.253 0.004 -1.642 -1.904 -0.160 -0.331 RESID 16 (S): 0.985 -0.240 ----- 0.643 -0.552 0.035 RESID 17 (P): ----- -0.273 -0.180 -0.167 -0.700 ----- RESID 18 (R): -2.517 -0.027 0.699 -1.718 -0.816 -0.843 RESID 19 (T): 3.947 -0.208 -0.283 -2.103 0.434 -0.229 RESID 20 (L): 0.769 -0.213 -0.574 0.541 -0.695 0.364 RESID 21 (N): -2.154 -0.205 -1.694 -1.269 1.757 0.038 RESID 22 (A): -0.887 0.022 0.114 0.300 -0.329 -0.607 RESID 23 (W): 0.693 0.199 -2.095 -2.448 0.101 -0.361 RESID 24 (V): -3.224 -0.146 0.232 0.760 0.560 0.562 RESID 25 (K): -4.585 0.076 -0.448 -0.162 -1.270 -0.765 RESID 26 (V): -1.070 0.183 0.083 -1.347 -0.932 -0.191 RESID 27 (V): 0.861 -0.470 1.341 0.151 -0.476 0.065 RESID 28 (E): 2.224 0.059 0.649 0.812 0.117 0.009 RESID 29 (E): -3.144 0.085 0.998 -1.207 1.689 0.134 RESID 30 (K): 0.466 -0.485 1.023 0.045 -3.319 0.794 RESID 31 (A): 4.417 -0.209 -0.771 -1.459 -1.626 0.050 RESID 32 (F): -4.754 -0.220 -0.173 0.478 -2.024 -0.976 RESID 33 (S): -4.990 0.218 ----- -2.539 -0.661 -1.022 RESID 34 (P): ----- -0.223 0.541 0.820 -0.392 ----- RESID 35 (E): -0.882 -0.216 1.437 1.329 0.360 -0.176 RESID 36 (V): -3.719 -0.091 1.249 0.128 -0.389 0.675 RESID 37 (I): -2.371 0.068 ----- -0.171 6.988 -0.435 RESID 38 (P): ----- 0.118 1.101 -1.529 -1.088 ----- RESID 39 (M): -3.281 0.131 -2.922 -0.227 -0.495 -0.726 RESID 40 (F): 3.585 0.174 0.568 2.301 4.800 0.153 RESID 41 (S): -2.024 -0.308 -0.886 0.113 -1.853 0.412 RESID 42 (A): -2.750 -0.211 0.182 0.905 -1.061 -0.301 RESID 43 (L): -1.820 -0.021 -1.380 0.529 -0.220 -0.135 RESID 44 (S): -4.817 -0.077 0.248 -0.628 -0.284 -0.651 RESID 45 (E): 1.222 -0.103 0.965 0.219 -0.979 -0.200 RESID 46 (G): 3.451 ----- -0.610 0.310 ----- 0.614 RESID 47 (A): -4.664 0.309 0.819 -0.177 -0.925 -0.396 RESID 48 (T): -7.454 -0.077 ----- 0.595 -2.138 0.899 RESID 49 (P): ----- ----- 1.189 ----- ----- ----- RESID 50 (Q): -0.959 0.007 2.839 1.343 -0.617 -0.139 RESID 51 (D): -3.145 0.015 0.181 0.817 2.015 -0.346 RESID 52 (L): 3.288 0.387 0.373 -0.662 0.524 1.006 RESID 53 (N): 1.184 0.112 0.686 0.922 -1.857 1.057 RESID 54 (T): 1.767 0.102 1.832 -0.363 -0.345 0.292 RESID 55 (M): 2.178 0.159 ----- 1.297 0.867 0.453 RESID 56 (L): 4.031 0.097 -0.667 1.142 -0.078 1.028 RESID 57 (N): -3.475 0.020 -0.427 -1.243 -0.697 0.258 RESID 58 (T): -4.614 -0.311 -0.937 1.778 0.241 -0.692 RESID 59 (V): -2.137 -0.530 0.118 0.672 -0.795 -0.586 RESID 60 (G): 7.596 ----- ----- -0.065 ----- 0.763 RESID 61 (G): -1.875 ----- 0.724 0.684 ----- 0.269 RESID 62 (H): 0.076 -0.292 -0.556 3.411 0.879 0.297 RESID 63 (Q): -4.236 0.244 1.350 0.353 0.340 0.251 RESID 64 (A): -1.119 -0.164 1.176 0.229 -0.036 0.257 RESID 65 (A): 1.159 0.073 -0.206 0.037 0.555 0.224 RESID 66 (M): -1.494 0.211 -0.377 -3.252 -2.244 -0.218 RESID 67 (Q): 0.999 0.007 0.948 0.207 -0.858 -0.124 RESID 68 (M): -0.738 0.103 ----- -0.517 -1.192 -0.129 RESID 69 (L): 1.795 -0.116 0.281 0.307 -0.021 0.373 RESID 70 (K): -0.192 0.138 -0.491 -0.193 0.021 0.401 RESID 71 (E): -0.391 0.002 0.503 -0.612 -1.129 0.183 RESID 72 (T): 0.837 -0.105 -0.003 -0.020 0.426 -0.149 RESID 73 (I): 0.403 0.196 -0.323 -3.654 -0.001 0.135 RESID 74 (N): -2.920 -0.349 0.605 0.033 -0.697 0.339 RESID 75 (E): 2.602 0.062 0.070 -0.328 -0.623 -0.369 RESID 76 (E): 0.579 0.388 0.018 -1.085 1.528 0.544 RESID 77 (A): 1.659 -0.634 -0.981 -1.054 -1.559 0.410 RESID 78 (A): -2.710 0.195 0.854 -1.312 0.126 -0.510 RESID 79 (E): 4.090 0.047 -2.301 -0.208 -0.655 -0.243 RESID 80 (W): -0.642 -0.223 1.827 0.929 ----- -0.000 RESID 81 (D): -1.224 -0.084 0.878 -0.111 -0.793 -0.119 RESID 82 (R): -1.043 -0.146 -0.224 0.074 0.190 0.190 RESID 83 (L): 2.686 -0.392 -1.901 -1.544 -0.349 -0.220 RESID 84 (H): -1.033 -0.079 ----- 0.699 -2.137 0.062 RESID 85 (P): ----- -0.073 1.366 0.134 -0.540 ----- RESID 86 (V): -3.920 -0.326 0.569 2.740 -1.422 0.088 RESID 87 (H): 3.229 0.181 -0.488 -2.239 -0.636 0.435 RESID 88 (A): -0.058 -0.325 0.428 -0.541 -1.993 0.205 RESID 89 (G): -2.129 ----- ----- -0.630 ----- -0.366 RESID 90 (P): ----- -0.192 0.395 0.185 -0.506 ----- RESID 91 (I): 0.362 -0.288 1.026 -0.644 -2.035 0.067 RESID 92 (A): -0.340 -0.317 ----- 1.040 -2.104 -0.118 RESID 93 (P): ----- 0.093 0.639 -0.246 -0.625 ----- RESID 94 (G): -2.088 ----- 0.061 0.280 ----- -0.031 RESID 95 (Q): -2.342 0.129 -0.414 -0.385 -1.275 0.065 RESID 96 (M): -4.053 0.367 -0.017 -2.054 1.942 0.024 RESID 97 (R): 0.489 -0.145 0.330 -0.924 -3.113 -0.213 RESID 98 (E): 1.616 -0.383 ----- 0.338 -1.168 -0.045 RESID 99 (P): ----- -0.544 0.443 -0.207 1.299 ----- RESID 100 (R): 1.512 0.176 ----- -1.407 -2.758 1.104 RESID 101 (G): 10.130 ----- 0.012 0.934 ----- -1.678 RESID 102 (S): 2.013 -0.149 1.395 0.612 -0.855 0.756 RESID 103 (D): 0.571 -0.276 0.750 0.459 -5.329 -0.811 RESID 104 (I): 2.810 -0.594 -4.291 -0.847 1.709 -0.960 RESID 105 (A): -7.012 -1.215 -0.785 -2.980 -1.928 -0.565 RESID 106 (G): -5.141 ----- -1.939 ----- ----- -1.031 RESID 107 (T): -1.204 0.526 1.439 -1.693 0.557 -0.141 RESID 108 (T): -7.444 0.064 -0.421 -1.101 -1.502 -1.160 RESID 109 (S): -7.843 0.450 0.735 -4.628 0.591 -0.929 RESID 110 (T): -2.632 -0.078 -0.102 -1.071 -1.205 0.429 RESID 111 (L): -1.007 0.099 -1.132 -1.492 -1.023 -0.045 RESID 112 (Q): -2.907 -0.147 1.037 0.891 0.197 -0.587 RESID 113 (E): -0.942 -0.664 -1.993 ----- ----- 0.035 RESID 114 (Q): -2.985 0.192 0.144 -0.544 0.973 -0.538 RESID 115 (I): -1.790 0.097 1.433 -1.481 0.508 0.259 RESID 116 (G): 11.803 ----- 0.679 1.659 ----- 0.049 RESID 117 (W): -0.783 0.069 0.001 3.570 -2.693 0.374 RESID 118 (M): -1.730 -0.149 -0.563 0.746 -3.038 0.241 RESID 119 (T): -8.214 0.364 -1.132 -3.089 0.732 -0.090 RESID 120 (H): 4.962 -0.590 -1.770 2.855 ----- -0.596 RESID 121 (N): 2.133 -0.096 ----- -1.780 -0.927 -0.961 RESID 122 (P): ----- ----- ----- ----- 1.894 ----- RESID 123 (P): ----- 0.080 0.432 0.365 0.385 ----- RESID 124 (I): -2.512 -0.199 ----- 1.289 1.077 0.764 RESID 125 (P): ----- -0.055 -0.601 -0.503 2.368 ----- RESID 126 (V): -3.807 -0.526 -0.688 0.932 -2.099 0.838 RESID 127 (G): -0.889 ----- ----- -0.306 ----- -0.688 RESID 128 (E): 1.306 0.124 1.689 0.002 0.207 -1.091 RESID 129 (I): 1.686 -0.044 -1.840 1.847 2.012 1.056 RESID 130 (Y): -4.515 -0.514 1.012 ----- ----- 0.249 RESID 131 (K): -2.253 -0.289 -1.533 1.188 0.183 -0.920 RESID 132 (R): -2.839 0.067 ----- -1.021 -1.064 -0.093 RESID 133 (W): 1.603 0.131 -1.114 0.267 -0.538 0.017 RESID 134 (I): -0.590 0.063 0.132 -0.511 0.159 -0.168 RESID 135 (I): 1.433 -0.282 0.240 1.390 1.766 0.808 RESID 136 (L): 0.785 0.316 1.446 0.049 -0.285 -0.025 RESID 137 (G): 1.246 ----- -0.535 -2.262 ----- -0.127 RESID 138 (L): -1.017 0.228 -0.338 0.693 -0.071 1.372 RESID 139 (N): -1.306 0.002 -0.019 1.490 0.121 0.149 RESID 140 (K): -1.212 0.123 -1.460 0.046 0.059 0.012 RESID 141 (I): -0.011 0.188 0.385 0.384 0.011 -0.579 RESID 142 (V): 0.280 0.850 1.050 -1.067 -0.190 0.509 RESID 143 (R): -0.608 -0.079 1.413 0.333 ----- -0.085 RESID 144 (M): 0.622 0.082 0.186 -0.511 -0.363 0.268 RESID 145 (Y): 6.519 -0.172 -0.066 1.983 -0.701 1.191 RESID 146 (S): 1.268 -0.154 ----- 0.543 -0.392 0.082 RESID 147 (P): ----- -0.343 -0.166 -3.116 -1.145 ----- RESID 148 (T): 7.280 -0.275 -1.649 -1.608 -0.036 0.036 RESID 149 (S): -0.374 0.040 2.314 -3.333 0.930 -0.110 RESID 150 (I): -0.077 0.366 0.601 -3.728 3.049 -0.619 RESID 151 (L): 1.808 -0.249 -0.045 0.547 0.014 -0.290 RESID 152 (D): -1.958 0.067 -1.117 -2.324 -1.339 -0.347 RESID 153 (I): 0.161 -0.264 -0.728 -1.257 -1.366 -0.063 RESID 154 (R): 1.245 0.259 0.161 -0.192 -1.371 0.759 RESID 155 (Q): 4.743 -0.588 1.899 0.517 -1.655 -0.404 RESID 156 (G): 4.568 ----- ----- 1.794 ----- 1.258 RESID 157 (P): ----- 0.021 1.652 0.450 -1.429 ----- RESID 158 (K): -1.430 -0.252 -0.404 -0.816 -0.396 0.101 RESID 159 (E): 4.974 -0.234 ----- 1.462 -0.189 -0.559 RESID 160 (P): ----- -0.092 0.792 ----- ----- ----- RESID 161 (F): 0.227 0.123 -0.456 1.175 -1.053 0.396 RESID 162 (R): -4.945 -0.303 -0.860 -0.111 0.558 0.371 RESID 163 (D): 0.558 -0.031 -0.654 -0.944 -0.391 -1.578 RESID 164 (Y): 4.103 0.319 -0.661 -4.207 -0.517 -0.278 RESID 165 (V): 1.478 -0.724 0.346 -0.517 -0.208 -0.046 RESID 166 (D): -2.323 0.422 -2.068 0.025 -0.663 -0.340 RESID 167 (R): 1.214 0.077 -2.190 2.023 0.591 0.280 RESID 168 (F): 0.599 -0.309 0.319 -0.775 -2.225 0.899 RESID 169 (Y): 0.319 -0.304 -2.068 2.685 -0.545 0.659 RESID 170 (K): 1.206 -0.131 -2.592 0.326 -0.264 1.110 RESID 171 (T): 2.526 -0.165 3.508 1.146 -1.113 -0.475 RESID 172 (L): 2.778 -0.551 -0.434 0.627 -0.953 0.322 RESID 173 (R): -1.680 -0.133 -0.108 0.015 -0.158 -0.296 RESID 174 (A): 0.565 -0.226 -2.027 0.409 -1.113 -0.314 RESID 175 (E): -1.266 -0.084 -0.514 -1.561 -1.786 0.080 RESID 176 (Q): 0.085 -0.387 4.466 -0.070 -1.645 -0.112 RESID 177 (A): -1.055 -0.325 0.221 0.761 -2.154 -0.250 RESID 178 (S): -1.624 -0.294 0.170 -1.239 0.430 -0.351 RESID 179 (Q): -0.770 -0.413 2.183 0.433 -1.756 0.386 RESID 180 (E): -1.861 -0.387 2.579 0.396 -1.906 0.023 RESID 181 (V): -0.048 -0.496 3.020 0.772 -1.121 -0.364 RESID 182 (K): 0.436 -0.406 1.075 0.293 -0.564 0.413 RESID 183 (N): 1.041 0.122 2.797 -1.579 -0.992 0.170 RESID 184 (A): 2.656 -0.447 -2.089 -0.166 -1.730 0.168 RESID 185 (A): -1.209 0.195 -3.894 -2.460 -1.167 -0.250 RESID 186 (T): 1.633 -0.408 3.906 -1.678 -0.583 0.346 RESID 187 (E): -2.956 0.007 -0.746 -1.177 -1.155 -0.223 RESID 188 (T): -1.901 -0.175 -0.323 -0.938 -0.696 -0.715 RESID 189 (L): -1.375 -0.183 -1.721 -1.934 -0.271 0.236 RESID 190 (L): -0.451 0.359 -0.636 -0.327 -0.227 -0.716 RESID 191 (V): -1.608 0.066 -0.307 -0.099 -0.396 0.004 RESID 192 (Q): -1.136 -0.192 -0.768 0.205 1.786 -0.464 RESID 193 (N): -2.836 0.325 6.440 -2.613 -1.093 -0.287 RESID 194 (A): 2.609 0.019 -0.805 -0.514 -0.986 -0.221 RESID 195 (N): 2.039 0.016 ----- -1.062 -2.483 0.732 RESID 196 (P): ----- 0.036 0.490 -0.071 -0.349 ----- RESID 197 (D): -4.163 -0.047 0.582 -1.573 0.804 -1.370 RESID 198 (C): -2.589 0.304 0.038 1.523 -0.079 0.291 RESID 199 (K): -0.125 0.362 -2.044 -0.145 -0.179 1.837 RESID 200 (T): -2.949 -0.316 -0.404 -1.365 -0.377 -0.276 RESID 201 (I): -0.045 -0.099 -0.628 -1.032 -0.772 -0.579 RESID 202 (L): -2.138 -0.163 -0.760 -1.361 1.281 0.035 RESID 203 (K): -0.128 0.028 -0.699 -0.885 -1.131 0.342 RESID 204 (A): -1.171 -0.005 -0.600 -0.806 -1.219 -0.399 RESID 205 (L): -1.149 -0.082 1.174 0.541 -1.421 -0.238 RESID 206 (G): -2.775 ----- ----- -0.178 ----- -0.227 RESID 207 (P): ----- 0.020 0.391 0.059 -1.359 ----- RESID 208 (G): 2.667 ----- ----- -0.557 ----- 0.100 RESID 209 (A): 0.503 0.144 0.231 0.206 -1.751 -0.635 RESID 210 (T): -5.142 -0.142 -1.294 -1.456 -0.065 0.391 RESID 211 (L): 0.596 0.249 0.638 -1.424 -1.554 0.150 RESID 212 (E): -1.367 -0.051 2.591 0.199 -0.532 -0.040 RESID 213 (E): 0.683 -0.204 1.018 -0.478 -0.239 -0.076 RESID 214 (M): -0.787 0.055 -1.252 -0.167 -0.452 -0.197 RESID 215 (M): -1.901 -0.078 -4.074 -0.209 0.012 0.274 RESID 216 (T): 0.564 -0.268 -0.030 -1.449 -0.834 0.472 RESID 217 (A): -1.643 0.051 0.823 -0.852 0.017 -0.364 RESID 218 (C): -6.670 0.332 -1.078 -3.342 0.095 -0.798 RESID 219 (Q): 3.862 -0.064 -1.445 0.036 -0.900 -0.451 RESID 220 (G): 1.204 ----- 2.502 -1.191 ----- 0.657 RESID 221 (V): -0.870 -0.242 0.743 0.591 -2.327 -0.320 RESID 222 (G): 1.295 ----- -0.268 -1.198 ----- -0.040 RESID 223 (G): 0.681 ----- ----- -0.332 ----- 0.438 RESID 224 (P): ----- 0.047 0.343 -0.491 -1.575 ----- RESID 225 (G): 0.104 ----- 0.027 -0.295 ----- 0.342 RESID 226 (H): -0.976 0.082 -0.901 -0.907 -2.008 0.037 RESID 227 (K): -3.106 0.080 -0.365 -0.910 -2.757 0.221 RESID 228 (A): 2.830 -0.028 -0.397 -1.336 -1.194 0.013 RESID 229 (R): -0.599 0.165 0.089 -1.338 -2.740 -0.126 RESID 230 (V): 1.698 -0.238 -2.667 0.487 -1.976 -0.156 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 212 Average Difference: 0.284 +/- 2.934 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 246 Average Difference: 0.043 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.408 ppm Count: 206 Average Difference: 0.001 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 224 Average Difference: 0.277 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 205 Average Difference: 0.535 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 212 Average Difference: 0.011 +/- 0.540 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.546 -0.045 RESID 1 (P): C 171.754 171.754 175.099 -3.345 RESID 1 (P): CA 62.489 62.489 63.185 -0.696 RESID 1 (P): CB 32.607 32.607 32.068 0.539 RESID 2 (I): N 121.989 121.989 122.836 -0.847 RESID 2 (I): HA 4.387 4.387 4.422 -0.035 RESID 2 (I): C 174.929 174.929 174.932 -0.003 RESID 2 (I): CA 59.560 59.560 59.381 0.179 RESID 2 (I): CB 38.315 38.315 41.666 -3.352 RESID 2 (I): H 8.832 8.832 8.157 0.675 RESID 3 (V): N 123.864 123.864 123.417 0.447 RESID 3 (V): HA 4.064 4.064 4.492 -0.428 RESID 3 (V): C 173.385 173.385 174.447 -1.062 RESID 3 (V): CA 61.317 61.317 59.905 1.412 RESID 3 (V): CB 32.457 32.457 34.502 -2.045 RESID 3 (V): H 8.918 8.918 8.520 0.398 RESID 4 (Q): N 121.989 121.989 122.564 -0.575 RESID 4 (Q): HA 4.505 4.505 4.401 0.104 RESID 4 (Q): C 176.740 176.740 174.598 2.142 RESID 4 (Q): CA 55.302 55.302 54.522 0.780 RESID 4 (Q): CB 30.993 30.993 30.489 0.504 RESID 4 (Q): H 8.308 8.308 8.518 -0.210 RESID 5 (N): N 124.877 124.877 124.422 0.455 RESID 5 (N): HA 4.695 4.695 4.617 0.078 RESID 5 (N): C 174.036 174.036 177.557 -3.521 RESID 5 (N): CA 54.288 54.288 53.734 0.554 RESID 5 (N): CB 38.901 38.901 39.577 -0.676 RESID 5 (N): H 8.909 8.909 8.295 0.614 RESID 6 (L): N 119.252 119.252 122.133 -2.881 RESID 6 (L): HA 4.089 4.089 4.236 -0.147 RESID 6 (L): C 178.005 178.005 177.279 0.726 RESID 6 (L): CA 56.045 56.045 56.834 -0.790 RESID 6 (L): CB 42.122 42.122 41.748 0.374 RESID 6 (L): H 8.160 8.160 8.600 -0.440 RESID 7 (Q): N 115.736 115.736 117.950 -2.214 RESID 7 (Q): HA 4.318 4.318 4.216 0.102 RESID 7 (Q): C 176.045 176.045 177.063 -1.018 RESID 7 (Q): CA 54.874 54.874 56.241 -1.367 RESID 7 (Q): CB 29.659 29.659 29.375 0.284 RESID 7 (Q): H 7.486 7.486 7.882 -0.396 RESID 8 (G): N 108.002 108.002 107.446 0.556 RESID 8 (G): C 174.160 174.160 173.500 0.660 RESID 8 (G): CA 44.916 44.916 44.555 0.361 RESID 8 (G): H 8.025 8.025 8.112 -0.087 RESID 9 (Q): N 119.955 119.955 120.174 -0.219 RESID 9 (Q): HA 4.218 4.218 4.625 -0.407 RESID 9 (Q): C 175.847 175.847 175.188 0.659 RESID 9 (Q): CA 55.269 55.269 53.963 1.306 RESID 9 (Q): CB 28.514 28.514 30.183 -1.669 RESID 9 (Q): H 8.130 8.130 7.705 0.425 RESID 10 (M): N 121.713 121.713 125.263 -3.550 RESID 10 (M): HA 4.586 4.586 4.295 0.291 RESID 10 (M): C 174.086 174.086 175.807 -1.721 RESID 10 (M): CA 54.957 54.957 56.217 -1.260 RESID 10 (M): CB 31.443 31.443 32.172 -0.729 RESID 10 (M): H 8.321 8.321 8.857 -0.536 RESID 11 (V): N 120.225 120.225 120.486 -0.261 RESID 11 (V): HA 3.999 3.999 4.608 -0.609 RESID 11 (V): C 174.259 174.259 175.016 -0.757 RESID 11 (V): CA 62.489 62.489 60.133 2.356 RESID 11 (V): CB 32.158 32.158 33.357 -1.199 RESID 11 (V): H 8.824 8.824 8.499 0.325 RESID 12 (H): N 121.364 121.364 125.128 -3.764 RESID 12 (H): HA 4.584 4.584 4.519 0.065 RESID 12 (H): C 174.259 174.259 174.007 0.252 RESID 12 (H): CA 54.716 54.716 55.629 -0.913 RESID 12 (H): CB 29.235 29.235 30.482 -1.246 RESID 12 (H): H 8.695 8.695 8.849 -0.154 RESID 13 (Q): N 125.114 125.114 119.749 5.365 RESID 13 (Q): HA 4.252 4.252 4.334 -0.082 RESID 13 (Q): C 173.589 173.589 174.845 -1.256 RESID 13 (Q): CA 54.288 54.288 54.412 -0.124 RESID 13 (Q): CB 31.221 31.221 31.564 -0.343 RESID 13 (Q): H 7.904 7.904 7.963 -0.059 RESID 14 (A): N 126.283 126.283 127.784 -1.501 RESID 14 (A): HA 4.368 4.368 4.164 0.204 RESID 14 (A): C 177.484 177.484 177.261 0.223 RESID 14 (A): CA 53.116 53.116 52.768 0.348 RESID 14 (A): CB 17.813 17.813 19.558 -1.745 RESID 14 (A): H 8.227 8.227 8.411 -0.184 RESID 15 (I): N 122.416 122.416 121.611 0.805 RESID 15 (I): HA 4.136 4.136 4.129 0.007 RESID 15 (I): C 174.433 174.433 175.771 -1.338 RESID 15 (I): CA 60.146 60.146 62.098 -1.952 RESID 15 (I): CB 38.461 38.461 39.457 -0.996 RESID 15 (I): H 7.957 7.957 8.115 -0.158 RESID 16 (S): N 124.174 124.174 122.223 1.951 RESID 16 (S): HA 4.700 4.700 4.922 -0.222 RESID 16 (S): CA 55.888 55.888 55.458 0.430 RESID 16 (S): CB 63.732 63.732 64.308 -0.576 RESID 16 (S): H 8.279 8.279 8.122 0.157 RESID 17 (P): HA 4.195 4.195 4.527 -0.332 RESID 17 (P): C 178.303 178.303 178.155 0.148 RESID 17 (P): CA 64.841 64.841 64.988 -0.147 RESID 17 (P): CB 31.427 31.427 32.008 -0.581 RESID 18 (R): N 116.439 116.439 117.834 -1.395 RESID 18 (R): HA 4.060 4.060 4.113 -0.053 RESID 18 (R): C 179.369 179.369 178.307 1.062 RESID 18 (R): CA 58.393 58.393 59.477 -1.084 RESID 18 (R): CB 28.357 28.357 28.847 -0.490 RESID 18 (R): H 7.790 7.790 8.555 -0.765 RESID 19 (T): N 120.307 120.307 117.056 3.251 RESID 19 (T): HA 3.903 3.903 4.160 -0.257 RESID 19 (T): C 176.715 176.715 176.908 -0.193 RESID 19 (T): CA 64.246 64.246 66.534 -2.288 RESID 19 (T): CB 68.944 68.944 68.564 0.380 RESID 19 (T): H 7.685 7.685 7.615 0.070 RESID 20 (L): N 120.658 120.658 120.057 0.601 RESID 20 (L): HA 3.986 3.986 4.136 -0.150 RESID 20 (L): C 178.476 178.476 179.069 -0.593 RESID 20 (L): CA 58.388 58.388 57.962 0.425 RESID 20 (L): CB 40.658 40.658 40.998 -0.341 RESID 20 (L): H 8.049 8.049 7.593 0.456 RESID 21 (N): N 116.088 116.088 118.710 -2.622 RESID 21 (N): HA 4.221 4.221 4.444 -0.223 RESID 21 (N): C 175.673 175.673 176.992 -1.319 RESID 21 (N): CA 55.595 55.595 56.938 -1.343 RESID 21 (N): CB 40.230 40.230 38.947 1.283 RESID 21 (N): H 8.511 8.511 8.382 0.129 RESID 22 (A): N 121.676 121.676 122.984 -1.308 RESID 22 (A): HA 4.134 4.134 4.115 0.019 RESID 22 (A): C 179.741 179.741 179.750 -0.009 RESID 22 (A): CA 55.459 55.459 55.138 0.321 RESID 22 (A): CB 17.944 17.944 18.213 -0.269 RESID 22 (A): H 7.699 7.699 8.281 -0.582 RESID 23 (W): N 120.427 120.427 119.985 0.442 RESID 23 (W): HA 4.656 4.656 4.385 0.271 RESID 23 (W): C 175.748 175.748 177.577 -1.829 RESID 23 (W): CA 57.803 57.803 60.569 -2.767 RESID 23 (W): CB 29.821 29.821 29.519 0.302 RESID 23 (W): H 8.047 8.047 8.402 -0.355 RESID 24 (V): N 118.864 118.864 121.958 -3.094 RESID 24 (V): HA 3.069 3.069 3.055 0.014 RESID 24 (V): C 178.055 178.055 178.091 -0.036 RESID 24 (V): CA 66.708 66.708 66.176 0.532 RESID 24 (V): CB 32.615 32.615 31.944 0.672 RESID 24 (V): H 8.458 8.458 7.889 0.569 RESID 25 (K): N 115.739 115.739 118.921 -3.182 RESID 25 (K): HA 3.967 3.967 4.191 -0.224 RESID 25 (K): C 178.575 178.575 178.936 -0.361 RESID 25 (K): CA 59.110 59.110 58.890 0.220 RESID 25 (K): CB 30.272 30.272 31.574 -1.302 RESID 25 (K): H 7.628 7.628 8.212 -0.584 RESID 26 (V): N 118.900 118.900 120.415 -1.515 RESID 26 (V): HA 3.820 3.820 3.641 0.179 RESID 26 (V): C 177.236 177.236 177.366 -0.130 RESID 26 (V): CA 64.832 64.832 65.966 -1.133 RESID 26 (V): CB 30.841 30.841 31.604 -0.763 RESID 26 (V): H 7.537 7.537 7.579 -0.042 RESID 27 (V): N 119.604 119.604 118.579 1.025 RESID 27 (V): HA 2.972 2.972 3.338 -0.366 RESID 27 (V): C 179.196 179.196 177.693 1.503 RESID 27 (V): CA 65.553 65.553 65.809 -0.256 RESID 27 (V): CB 30.254 30.254 30.471 -0.217 RESID 27 (V): H 7.298 7.298 7.746 -0.448 RESID 28 (E): N 119.829 119.829 115.816 4.013 RESID 28 (E): HA 4.024 4.024 4.101 -0.077 RESID 28 (E): C 178.030 178.030 177.711 0.319 RESID 28 (E): CA 58.974 58.974 57.777 1.197 RESID 28 (E): CB 29.235 29.235 29.228 0.007 RESID 28 (E): H 8.147 8.147 7.758 0.389 RESID 29 (E): N 116.088 116.088 119.470 -3.382 RESID 29 (E): HA 4.135 4.135 4.124 0.011 RESID 29 (E): C 178.427 178.427 177.439 0.988 RESID 29 (E): CA 57.645 57.645 58.494 -0.849 RESID 29 (E): CB 31.579 31.579 30.142 1.437 RESID 29 (E): H 7.864 7.864 7.620 0.244 RESID 30 (K): N 115.033 115.033 116.393 -1.360 RESID 30 (K): HA 4.168 4.168 4.404 -0.235 RESID 30 (K): C 176.566 176.566 175.574 0.992 RESID 30 (K): CA 56.048 56.048 56.039 0.008 RESID 30 (K): CB 31.871 31.871 34.614 -2.743 RESID 30 (K): H 8.473 8.473 7.886 0.587 RESID 31 (A): N 122.614 122.614 119.991 2.623 RESID 31 (A): HA 3.836 3.836 4.561 -0.725 RESID 31 (A): C 174.036 174.036 175.974 -1.938 RESID 31 (A): CA 50.773 50.773 51.695 -0.922 RESID 31 (A): CB 17.970 17.970 19.280 -1.310 RESID 31 (A): H 7.738 7.738 7.752 -0.014 RESID 32 (F): N 113.865 113.865 120.617 -6.752 RESID 32 (F): HA 4.503 4.503 4.477 0.026 RESID 32 (F): C 174.507 174.507 175.169 -0.662 RESID 32 (F): CA 57.352 57.352 56.325 1.027 RESID 32 (F): CB 37.875 37.875 37.319 0.556 RESID 32 (F): H 7.142 7.142 8.869 -1.727 RESID 33 (S): N 114.177 114.177 117.669 -3.492 RESID 33 (S): HA 4.717 4.717 4.444 0.273 RESID 33 (S): CA 56.181 56.181 57.568 -1.387 RESID 33 (S): CB 63.210 63.210 62.996 0.214 RESID 33 (S): H 7.142 7.142 7.721 -0.579 RESID 34 (P): HA 4.268 4.268 4.455 -0.187 RESID 34 (P): C 176.765 176.765 176.223 0.542 RESID 34 (P): CA 65.427 65.427 64.311 1.116 RESID 34 (P): CB 31.427 31.427 31.790 -0.363 RESID 35 (E): N 116.435 116.435 117.038 -0.603 RESID 35 (E): HA 4.147 4.147 4.373 -0.226 RESID 35 (E): C 179.543 179.543 178.185 1.358 RESID 35 (E): CA 59.110 59.110 57.581 1.529 RESID 35 (E): CB 29.821 29.821 29.516 0.305 RESID 35 (E): H 8.257 8.257 8.688 -0.431 RESID 36 (V): N 117.143 117.143 121.223 -4.080 RESID 36 (V): HA 3.856 3.856 3.894 -0.038 RESID 36 (V): C 178.699 178.699 177.350 1.349 RESID 36 (V): CA 65.846 65.846 66.015 -0.169 RESID 36 (V): CB 31.286 31.286 32.068 -0.782 RESID 36 (V): H 8.243 8.243 7.547 0.696 RESID 37 (I): N 118.552 118.552 120.926 -2.374 RESID 37 (I): HA 3.965 3.965 3.932 0.033 RESID 37 (I): CA 66.003 66.003 65.971 0.032 RESID 37 (I): CB 41.537 41.537 34.715 6.822 RESID 37 (I): H 7.538 7.538 7.787 -0.249 RESID 38 (P): HA 4.446 4.446 4.338 0.108 RESID 38 (P): C 180.064 180.064 178.996 1.068 RESID 38 (P): CA 64.255 64.255 65.672 -1.417 RESID 38 (P): CB 30.254 30.254 31.302 -1.048 RESID 39 (M): N 115.427 115.427 118.465 -3.038 RESID 39 (M): HA 4.286 4.286 4.137 0.149 RESID 39 (M): C 175.624 175.624 178.476 -2.852 RESID 39 (M): CA 58.979 58.979 59.307 -0.328 RESID 39 (M): CB 32.013 32.013 32.567 -0.554 RESID 39 (M): H 7.038 7.038 7.747 -0.709 RESID 40 (F): N 121.364 121.364 118.513 2.851 RESID 40 (F): HA 4.404 4.404 4.146 0.258 RESID 40 (F): C 178.675 178.675 178.100 0.575 RESID 40 (F): CA 61.910 61.910 59.948 1.962 RESID 40 (F): CB 43.151 43.151 38.809 4.343 RESID 40 (F): H 8.832 8.832 8.607 0.225 RESID 41 (S): N 113.865 113.865 115.997 -2.132 RESID 41 (S): HA 3.806 3.806 4.085 -0.279 RESID 41 (S): C 175.748 175.748 176.250 -0.502 RESID 41 (S): CA 62.038 62.038 61.825 0.213 RESID 41 (S): CB 61.317 61.317 63.388 -2.071 RESID 41 (S): H 8.314 8.314 7.956 0.358 RESID 42 (A): N 121.676 121.676 124.016 -2.340 RESID 42 (A): HA 4.036 4.036 4.177 -0.141 RESID 42 (A): C 180.386 180.386 180.243 0.143 RESID 42 (A): CA 55.459 55.459 54.362 1.097 RESID 42 (A): CB 17.520 17.520 18.826 -1.306 RESID 42 (A): H 7.705 7.705 7.853 -0.148 RESID 43 (L): N 116.439 116.439 118.355 -1.916 RESID 43 (L): HA 4.102 4.102 4.193 -0.091 RESID 43 (L): C 176.393 176.393 178.085 -1.692 RESID 43 (L): CA 57.217 57.217 56.870 0.346 RESID 43 (L): CB 41.829 41.829 42.113 -0.284 RESID 43 (L): H 7.791 7.791 8.040 -0.249 RESID 44 (S): N 108.865 108.865 112.665 -3.800 RESID 44 (S): HA 3.986 3.986 4.243 -0.257 RESID 44 (S): C 174.656 174.656 173.603 1.053 RESID 44 (S): CA 58.974 58.974 56.468 2.506 RESID 44 (S): CB 63.082 63.082 62.496 0.586 RESID 44 (S): H 7.054 7.054 7.791 -0.737 RESID 45 (E): N 124.801 124.801 122.226 2.575 RESID 45 (E): HA 3.977 3.977 3.946 0.031 RESID 45 (E): C 178.079 178.079 177.172 0.907 RESID 45 (E): CA 57.806 57.806 58.136 -0.331 RESID 45 (E): CB 28.496 28.496 29.498 -1.002 RESID 45 (E): H 7.027 7.027 7.133 -0.106 RESID 46 (G): N 114.559 114.559 113.150 1.409 RESID 46 (G): C 174.011 174.011 174.098 -0.087 RESID 46 (G): CA 45.344 45.344 44.775 0.569 RESID 46 (G): H 9.209 9.209 8.871 0.338 RESID 47 (A): N 119.177 119.177 124.191 -5.014 RESID 47 (A): HA 4.387 4.387 3.894 0.493 RESID 47 (A): C 178.055 178.055 175.890 2.165 RESID 47 (A): CA 52.373 52.373 52.374 -0.001 RESID 47 (A): CB 18.556 18.556 17.871 0.685 RESID 47 (A): H 7.377 7.377 7.680 -0.303 RESID 48 (T): N 109.408 109.408 113.934 -4.526 RESID 48 (T): HA 4.336 4.336 4.405 -0.069 RESID 48 (T): CA 59.560 59.560 58.261 1.299 RESID 48 (T): CB 66.221 66.221 69.468 -3.247 RESID 48 (T): H 8.681 8.681 7.874 0.807 RESID 49 (P): C 176.690 176.690 175.941 0.749 RESID 50 (Q): N 117.614 117.614 118.232 -0.618 RESID 50 (Q): HA 4.214 4.214 4.138 0.076 RESID 50 (Q): C 178.749 178.749 175.918 2.831 RESID 50 (Q): CA 58.705 58.705 57.865 0.840 RESID 50 (Q): CB 28.410 28.410 29.395 -0.985 RESID 50 (Q): H 8.129 8.129 8.137 -0.008 RESID 51 (D): N 119.604 119.604 122.433 -2.829 RESID 51 (D): HA 4.308 4.308 4.293 0.015 RESID 51 (D): C 178.203 178.203 178.613 -0.410 RESID 51 (D): CA 57.806 57.806 57.420 0.386 RESID 51 (D): CB 42.573 42.573 40.372 2.201 RESID 51 (D): H 7.833 7.833 8.386 -0.553 RESID 52 (L): N 119.802 119.802 119.949 -0.147 RESID 52 (L): HA 4.255 4.255 3.760 0.495 RESID 52 (L): C 178.898 178.898 178.305 0.593 RESID 52 (L): CA 57.220 57.220 58.300 -1.080 RESID 52 (L): CB 41.987 41.987 41.940 0.047 RESID 52 (L): H 8.414 8.414 7.432 0.982 RESID 53 (N): N 117.846 117.846 116.194 1.652 RESID 53 (N): HA 4.650 4.650 4.409 0.241 RESID 53 (N): C 178.030 178.030 177.287 0.743 RESID 53 (N): CA 57.001 57.001 56.485 0.516 RESID 53 (N): CB 37.143 37.143 38.545 -1.402 RESID 53 (N): H 8.406 8.406 8.537 -0.131 RESID 54 (T): N 119.604 119.604 116.992 2.612 RESID 54 (T): HA 4.123 4.123 4.073 0.050 RESID 54 (T): C 178.055 178.055 176.682 1.373 RESID 54 (T): CA 66.825 66.825 66.241 0.584 RESID 54 (T): CB 68.387 68.387 68.370 0.017 RESID 54 (T): H 8.397 8.397 8.034 0.363 RESID 55 (M): N 121.361 121.361 119.763 1.598 RESID 55 (M): HA 4.042 4.042 3.897 0.145 RESID 55 (M): CA 60.146 60.146 59.353 0.793 RESID 55 (M): CB 32.599 32.599 31.924 0.675 RESID 55 (M): H 8.320 8.320 7.735 0.585 RESID 56 (L): N 120.658 120.658 116.594 4.064 RESID 56 (L): HA 4.403 4.403 4.272 0.131 RESID 56 (L): C 178.948 178.948 179.601 -0.653 RESID 56 (L): CA 58.231 58.231 57.082 1.149 RESID 56 (L): CB 41.244 41.244 41.684 -0.440 RESID 56 (L): H 8.422 8.422 7.703 0.719 RESID 57 (N): N 115.427 115.427 117.767 -2.340 RESID 57 (N): HA 4.567 4.567 4.560 0.007 RESID 57 (N): C 176.814 176.814 177.229 -0.415 RESID 57 (N): CA 55.009 55.009 56.554 -1.545 RESID 57 (N): CB 38.022 38.022 38.820 -0.798 RESID 57 (N): H 8.496 8.496 8.266 0.230 RESID 58 (T): N 111.517 111.517 114.547 -3.030 RESID 58 (T): HA 4.149 4.149 4.505 -0.356 RESID 58 (T): C 174.358 174.358 175.676 -1.318 RESID 58 (T): CA 64.381 64.381 62.053 2.328 RESID 58 (T): CB 68.775 68.775 68.873 -0.098 RESID 58 (T): H 7.516 7.516 8.094 -0.578 RESID 59 (V): N 119.955 119.955 120.883 -0.928 RESID 59 (V): HA 3.893 3.893 4.324 -0.431 RESID 59 (V): C 175.822 175.822 176.044 -0.222 RESID 59 (V): CA 62.624 62.624 63.746 -1.122 RESID 59 (V): CB 30.993 30.993 32.020 -1.027 RESID 59 (V): H 7.291 7.291 7.945 -0.654 RESID 60 (G): N 114.330 114.330 106.737 7.593 RESID 60 (G): CA 44.910 44.910 45.028 -0.118 RESID 60 (G): H 8.318 8.318 7.470 0.848 RESID 61 (G): N 108.705 108.705 109.537 -0.832 RESID 61 (G): C 174.706 174.706 174.138 0.568 RESID 61 (G): CA 45.496 45.496 44.814 0.682 RESID 61 (G): H 8.290 8.290 8.107 0.183 RESID 62 (H): N 118.549 118.549 118.126 0.423 RESID 62 (H): HA 4.636 4.636 4.581 0.055 RESID 62 (H): C 175.078 175.078 175.230 -0.152 RESID 62 (H): CA 55.302 55.302 53.679 1.623 RESID 62 (H): CB 28.064 28.064 27.534 0.530 RESID 62 (H): H 8.147 8.147 8.192 -0.045 RESID 63 (Q): N 119.604 119.604 123.349 -3.745 RESID 63 (Q): HA 4.184 4.184 3.904 0.280 RESID 63 (Q): C 178.352 178.352 177.020 1.332 RESID 63 (Q): CA 59.642 59.642 58.869 0.773 RESID 63 (Q): CB 28.098 28.098 27.815 0.283 RESID 63 (Q): H 8.405 8.405 8.434 -0.029 RESID 64 (A): N 121.364 121.364 121.826 -0.462 RESID 64 (A): HA 4.097 4.097 3.950 0.147 RESID 64 (A): C 180.486 180.486 179.150 1.336 RESID 64 (A): CA 54.716 54.716 54.740 -0.025 RESID 64 (A): CB 17.813 17.813 17.865 -0.052 RESID 64 (A): H 8.690 8.690 8.493 0.197 RESID 65 (A): N 121.676 121.676 121.009 0.667 RESID 65 (A): HA 3.938 3.938 3.804 0.134 RESID 65 (A): C 179.196 179.196 179.418 -0.222 RESID 65 (A): CA 54.288 54.288 54.413 -0.125 RESID 65 (A): CB 18.399 18.399 17.839 0.560 RESID 65 (A): H 7.954 7.954 7.575 0.379 RESID 66 (M): N 116.791 116.791 117.730 -0.939 RESID 66 (M): HA 4.277 4.277 3.931 0.346 RESID 66 (M): C 178.278 178.278 178.796 -0.518 RESID 66 (M): CA 55.894 55.894 59.047 -3.153 RESID 66 (M): CB 30.284 30.284 31.964 -1.680 RESID 66 (M): H 8.238 8.238 8.125 0.113 RESID 67 (Q): N 119.955 119.955 118.572 1.383 RESID 67 (Q): HA 4.053 4.053 4.002 0.051 RESID 67 (Q): C 179.369 179.369 178.593 0.776 RESID 67 (Q): CA 58.705 58.705 58.797 -0.092 RESID 67 (Q): CB 27.473 27.473 28.621 -1.148 RESID 67 (Q): H 8.395 8.395 8.211 0.184 RESID 68 (M): N 119.955 119.955 118.827 1.128 RESID 68 (M): HA 4.198 4.198 4.151 0.047 RESID 68 (M): CA 58.393 58.393 57.946 0.447 RESID 68 (M): CB 31.443 31.443 31.968 -0.525 RESID 68 (M): H 7.684 7.684 7.860 -0.176 RESID 69 (L): N 122.926 122.926 121.502 1.424 RESID 69 (L): HA 3.820 3.820 3.985 -0.165 RESID 69 (L): C 178.303 178.303 178.016 0.287 RESID 69 (L): CA 58.817 58.817 58.638 0.180 RESID 69 (L): CB 41.244 41.244 41.257 -0.013 RESID 69 (L): H 8.385 8.385 8.409 -0.024 RESID 70 (K): N 118.900 118.900 119.321 -0.421 RESID 70 (K): HA 3.968 3.968 3.908 0.060 RESID 70 (K): C 178.303 178.303 178.820 -0.517 RESID 70 (K): CA 59.402 59.402 59.309 0.092 RESID 70 (K): CB 31.871 31.871 31.620 0.251 RESID 70 (K): H 8.408 8.408 8.041 0.367 RESID 71 (E): N 118.549 118.549 118.194 0.355 RESID 71 (E): HA 4.075 4.075 4.077 -0.002 RESID 71 (E): C 179.344 179.344 178.994 0.350 RESID 71 (E): CA 59.110 59.110 59.666 -0.556 RESID 71 (E): CB 28.357 28.357 29.529 -1.172 RESID 71 (E): H 8.146 8.146 8.028 0.118 RESID 72 (T): N 117.494 117.494 116.354 1.140 RESID 72 (T): HA 4.019 4.019 4.117 -0.098 RESID 72 (T): C 176.789 176.789 176.863 -0.074 RESID 72 (T): CA 66.589 66.589 66.674 -0.085 RESID 72 (T): CB 69.068 69.068 68.512 0.556 RESID 72 (T): H 7.792 7.792 8.049 -0.257 RESID 73 (I): N 121.364 121.364 121.283 0.081 RESID 73 (I): HA 3.542 3.542 3.484 0.058 RESID 73 (I): C 176.938 176.938 177.580 -0.642 RESID 73 (I): CA 61.390 61.390 64.134 -2.744 RESID 73 (I): CB 37.143 37.143 37.084 0.059 RESID 73 (I): H 8.314 8.314 8.467 -0.153 RESID 74 (N): N 115.739 115.739 118.947 -3.208 RESID 74 (N): HA 4.052 4.052 4.395 -0.343 RESID 74 (N): C 178.253 178.253 177.412 0.841 RESID 74 (N): CA 56.631 56.631 57.160 -0.529 RESID 74 (N): CB 37.802 37.802 38.659 -0.857 RESID 74 (N): H 8.521 8.521 8.328 0.193 RESID 75 (E): N 121.972 121.972 119.248 2.724 RESID 75 (E): HA 4.088 4.088 3.987 0.101 RESID 75 (E): C 178.724 178.724 178.854 -0.130 RESID 75 (E): CA 59.110 59.110 59.352 -0.242 RESID 75 (E): CB 28.586 28.586 28.983 -0.397 RESID 75 (E): H 7.860 7.860 8.258 -0.398 RESID 76 (E): N 121.051 121.051 120.494 0.557 RESID 76 (E): HA 4.504 4.504 4.070 0.434 RESID 76 (E): C 178.600 178.600 178.379 0.221 RESID 76 (E): CA 57.806 57.806 58.336 -0.529 RESID 76 (E): CB 30.272 30.272 28.529 1.743 RESID 76 (E): H 8.291 8.291 7.799 0.492 RESID 77 (A): N 122.614 122.614 121.213 1.401 RESID 77 (A): HA 3.822 3.822 4.217 -0.395 RESID 77 (A): C 178.724 178.724 179.645 -0.921 RESID 77 (A): CA 53.702 53.702 54.846 -1.144 RESID 77 (A): CB 16.799 16.799 18.136 -1.337 RESID 77 (A): H 8.253 8.253 7.856 0.397 RESID 78 (A): N 118.900 118.900 121.399 -2.499 RESID 78 (A): HA 4.275 4.275 4.016 0.259 RESID 78 (A): C 180.585 180.585 179.670 0.915 RESID 78 (A): CA 53.838 53.838 55.128 -1.290 RESID 78 (A): CB 18.556 18.556 18.408 0.148 RESID 78 (A): H 7.579 7.579 8.093 -0.514 RESID 79 (E): N 122.416 122.416 118.382 4.034 RESID 79 (E): HA 4.119 4.119 4.035 0.084 RESID 79 (E): C 176.268 176.268 178.625 -2.357 RESID 79 (E): CA 58.524 58.524 58.783 -0.259 RESID 79 (E): CB 28.650 28.650 29.263 -0.613 RESID 79 (E): H 7.879 7.879 8.166 -0.287 RESID 80 (W): N 122.416 122.416 122.787 -0.371 RESID 80 (W): HA 4.184 4.184 4.362 -0.178 RESID 80 (W): C 179.517 179.517 177.751 1.766 RESID 80 (W): CA 61.160 61.160 59.822 1.338 RESID 80 (W): H 8.279 8.279 8.152 0.127 RESID 81 (D): N 119.489 119.489 119.015 0.474 RESID 81 (D): HA 4.385 4.385 3.904 0.481 RESID 81 (D): C 178.774 178.774 177.636 1.138 RESID 81 (D): CA 57.059 57.059 56.358 0.701 RESID 81 (D): CB 40.230 40.230 40.945 -0.715 RESID 81 (D): H 8.140 8.140 8.071 0.069 RESID 82 (R): N 119.252 119.252 119.145 0.107 RESID 82 (R): HA 3.986 3.986 4.179 -0.193 RESID 82 (R): C 178.005 178.005 177.906 0.099 RESID 82 (R): CA 58.817 58.817 58.342 0.476 RESID 82 (R): CB 30.407 30.407 30.797 -0.390 RESID 82 (R): H 7.836 7.836 7.641 0.195 RESID 83 (L): N 118.239 118.239 115.919 2.320 RESID 83 (L): HA 3.903 3.903 4.590 -0.687 RESID 83 (L): C 175.723 175.723 176.645 -0.922 RESID 83 (L): CA 55.461 55.461 55.177 0.284 RESID 83 (L): CB 42.122 42.122 42.089 0.033 RESID 83 (L): H 7.548 7.548 7.799 -0.251 RESID 84 (H): N 117.143 117.143 119.002 -1.859 RESID 84 (H): HA 4.717 4.717 4.013 0.704 RESID 84 (H): CA 52.666 52.666 54.979 -2.313 RESID 84 (H): CB 26.737 26.737 28.840 -2.103 RESID 84 (H): H 7.790 7.790 7.642 0.148 RESID 85 (P): HA 4.484 4.484 4.197 0.287 RESID 85 (P): C 177.385 177.385 176.086 1.299 RESID 85 (P): CA 63.082 63.082 63.773 -0.691 RESID 85 (P): CB 31.427 31.427 32.322 -0.895 RESID 86 (V): N 120.114 120.114 118.947 1.167 RESID 86 (V): HA 3.979 3.979 4.021 -0.042 RESID 86 (V): C 176.194 176.194 173.988 2.206 RESID 86 (V): CA 61.745 61.745 61.813 -0.069 RESID 86 (V): CB 32.164 32.164 33.083 -0.919 RESID 86 (V): H 8.153 8.153 7.549 0.604 RESID 87 (H): N 124.489 124.489 125.098 -0.609 RESID 87 (H): HA 4.584 4.584 4.856 -0.272 RESID 87 (H): C 174.110 174.110 174.442 -0.332 RESID 87 (H): CA 55.009 55.009 56.347 -1.339 RESID 87 (H): CB 28.357 28.357 31.636 -3.279 RESID 87 (H): H 8.904 8.904 8.466 0.438 RESID 88 (A): N 126.988 126.988 128.313 -1.325 RESID 88 (A): HA 4.302 4.302 4.632 -0.330 RESID 88 (A): C 177.360 177.360 176.530 0.830 RESID 88 (A): CA 51.202 51.202 51.970 -0.768 RESID 88 (A): CB 18.399 18.399 19.118 -0.719 RESID 88 (A): H 8.474 8.474 8.351 0.123 RESID 89 (G): N 108.584 108.584 109.911 -1.327 RESID 89 (G): CA 44.323 44.323 45.001 -0.678 RESID 89 (G): H 8.023 8.023 8.089 -0.066 RESID 90 (P): HA 4.491 4.491 4.739 -0.248 RESID 90 (P): C 176.616 176.616 176.977 -0.361 RESID 90 (P): CA 62.917 62.917 62.014 0.903 RESID 90 (P): CB 32.164 32.164 32.900 -0.736 RESID 91 (I): N 121.361 121.361 121.323 0.038 RESID 91 (I): HA 4.163 4.163 3.744 0.419 RESID 91 (I): C 175.624 175.624 175.979 -0.355 RESID 91 (I): CA 59.402 59.402 62.731 -3.329 RESID 91 (I): CB 38.608 38.608 37.209 1.399 RESID 91 (I): H 8.171 8.171 8.056 0.115 RESID 92 (A): N 130.113 130.113 131.963 -1.850 RESID 92 (A): HA 4.451 4.451 4.912 -0.461 RESID 92 (A): CA 50.773 50.773 49.415 1.358 RESID 92 (A): CB 16.349 16.349 20.605 -4.256 RESID 92 (A): H 8.306 8.306 8.317 -0.011 RESID 93 (P): HA 4.366 4.366 4.420 -0.054 RESID 93 (P): C 178.055 178.055 177.339 0.716 RESID 93 (P): CA 63.503 63.503 64.129 -0.626 RESID 93 (P): CB 30.407 30.407 30.747 -0.340 RESID 94 (G): N 111.052 111.052 113.496 -2.444 RESID 94 (G): C 174.036 174.036 173.418 0.618 RESID 94 (G): CA 45.051 45.051 44.776 0.275 RESID 94 (G): H 8.653 8.653 8.825 -0.172 RESID 95 (Q): N 119.177 119.177 119.509 -0.332 RESID 95 (Q): HA 4.484 4.484 4.522 -0.038 RESID 95 (Q): C 175.003 175.003 174.187 0.816 RESID 95 (Q): CA 54.289 54.289 54.953 -0.664 RESID 95 (Q): CB 27.929 27.929 31.057 -3.128 RESID 95 (Q): H 7.775 7.775 7.669 0.106 RESID 96 (M): N 120.427 120.427 124.335 -3.908 RESID 96 (M): HA 4.368 4.368 4.308 0.060 RESID 96 (M): C 175.946 175.946 175.368 0.578 RESID 96 (M): CA 54.289 54.289 56.786 -2.497 RESID 96 (M): CB 34.372 34.372 32.638 1.734 RESID 96 (M): H 8.408 8.408 8.496 -0.088 RESID 97 (R): N 122.926 122.926 122.140 0.786 RESID 97 (R): HA 4.456 4.456 4.802 -0.346 RESID 97 (R): C 174.706 174.706 174.604 0.102 RESID 97 (R): CA 54.645 54.645 55.401 -0.756 RESID 97 (R): CB 30.272 30.272 32.944 -2.671 RESID 97 (R): H 8.694 8.694 7.680 1.014 RESID 98 (E): N 123.119 123.119 122.708 0.411 RESID 98 (E): HA 4.336 4.336 4.449 -0.113 RESID 98 (E): CA 53.838 53.838 56.182 -2.344 RESID 98 (E): CB 29.082 29.082 29.613 -0.531 RESID 98 (E): H 8.695 8.695 8.366 0.329 RESID 99 (P): HA 4.190 4.190 4.318 -0.128 RESID 99 (P): C 177.186 177.186 176.263 0.923 RESID 99 (P): CA 62.489 62.489 63.062 -0.573 RESID 99 (P): CB 33.772 33.772 32.940 0.832 RESID 100 (R): N 121.713 121.713 119.860 1.853 RESID 100 (R): HA 4.725 4.725 4.593 0.132 RESID 100 (R): CA 52.959 52.959 54.839 -1.880 RESID 100 (R): CB 28.514 28.514 33.458 -4.944 RESID 100 (R): H 9.784 9.784 8.266 1.518 RESID 101 (G): N 117.130 117.130 109.189 7.941 RESID 101 (G): C 175.896 175.896 175.862 0.034 RESID 101 (G): CA 48.427 48.427 47.582 0.845 RESID 101 (G): H 7.330 7.330 9.021 -1.691 RESID 102 (S): N 114.490 114.490 114.063 0.427 RESID 102 (S): HA 4.117 4.117 4.229 -0.112 RESID 102 (S): C 176.715 176.715 175.385 1.330 RESID 102 (S): CA 60.867 60.867 60.151 0.716 RESID 102 (S): CB 62.489 62.489 63.364 -0.875 RESID 102 (S): H 9.209 9.209 8.181 1.028 RESID 103 (D): N 122.768 122.768 122.827 -0.059 RESID 103 (D): HA 4.351 4.351 4.663 -0.312 RESID 103 (D): C 179.667 179.667 178.594 1.073 RESID 103 (D): CA 56.634 56.634 55.772 0.862 RESID 103 (D): CB 35.530 35.530 40.998 -5.468 RESID 103 (D): H 7.060 7.060 7.941 -0.881 RESID 104 (I): N 124.176 124.176 120.169 4.007 RESID 104 (I): HA 2.989 2.989 3.723 -0.734 RESID 104 (I): C 172.498 172.498 176.539 -4.041 RESID 104 (I): CA 63.439 63.439 63.370 0.069 RESID 104 (I): CB 39.544 39.544 38.041 1.502 RESID 104 (I): H 7.218 7.218 8.021 -0.803 RESID 105 (A): N 111.869 111.869 119.722 -7.853 RESID 105 (A): HA 2.258 2.258 4.365 -2.107 RESID 105 (A): C 177.112 177.112 177.648 -0.536 RESID 105 (A): CA 49.599 49.599 52.392 -2.793 RESID 105 (A): CB 17.227 17.227 19.519 -2.292 RESID 105 (A): H 6.879 6.879 7.628 -0.749 RESID 106 (G): N 101.366 101.366 106.678 -5.312 RESID 106 (G): C 173.614 173.614 174.716 -1.102 RESID 106 (G): H 6.865 6.865 7.425 -0.560 RESID 107 (T): N 112.924 112.924 116.039 -3.115 RESID 107 (T): HA 4.634 4.634 4.289 0.345 RESID 107 (T): C 176.913 176.913 175.862 1.051 RESID 107 (T): CA 63.210 63.210 64.488 -1.278 RESID 107 (T): CB 69.360 69.360 69.772 -0.412 RESID 107 (T): H 8.137 8.137 8.289 -0.152 RESID 108 (T): N 105.428 105.428 115.095 -9.667 RESID 108 (T): HA 4.549 4.549 4.453 0.096 RESID 108 (T): C 173.068 173.068 173.614 -0.546 RESID 108 (T): CA 60.574 60.574 61.507 -0.933 RESID 108 (T): CB 68.775 68.775 69.539 -0.764 RESID 108 (T): H 7.045 7.045 8.042 -0.997 RESID 109 (S): N 111.365 111.365 117.221 -5.856 RESID 109 (S): HA 5.165 5.165 4.448 0.717 RESID 109 (S): C 173.962 173.962 174.748 -0.786 RESID 109 (S): CA 53.252 53.252 58.508 -5.256 RESID 109 (S): CB 66.139 66.139 64.070 2.069 RESID 109 (S): H 7.040 7.040 7.591 -0.551 RESID 110 (T): N 112.221 112.221 119.578 -7.357 RESID 110 (T): HA 4.592 4.592 4.582 0.010 RESID 110 (T): C 175.698 175.698 174.972 0.726 RESID 110 (T): CA 59.110 59.110 60.782 -1.672 RESID 110 (T): CB 70.104 70.104 71.223 -1.119 RESID 110 (T): H 8.663 8.663 8.363 0.300 RESID 111 (L): N 121.676 121.676 124.497 -2.821 RESID 111 (L): HA 4.009 4.009 3.930 0.079 RESID 111 (L): C 177.881 177.881 178.592 -0.711 RESID 111 (L): CA 57.938 57.938 58.940 -1.002 RESID 111 (L): CB 40.591 40.591 41.284 -0.693 RESID 111 (L): H 8.697 8.697 8.844 -0.147 RESID 112 (Q): N 114.490 114.490 118.718 -4.228 RESID 112 (Q): HA 3.853 3.853 4.079 -0.226 RESID 112 (Q): C 179.394 179.394 178.247 1.147 RESID 112 (Q): CA 59.565 59.565 58.893 0.672 RESID 112 (Q): CB 27.910 27.910 27.589 0.321 RESID 112 (Q): H 8.089 8.089 8.637 -0.548 RESID 113 (E): N 119.877 119.877 119.542 0.335 RESID 113 (E): HA 3.323 3.323 3.955 -0.632 RESID 113 (E): C 177.059 177.059 178.943 -1.884 RESID 113 (E): H 7.680 7.680 8.340 -0.660 RESID 114 (Q): N 116.439 116.439 119.285 -2.846 RESID 114 (Q): HA 4.207 4.207 3.935 0.272 RESID 114 (Q): C 178.749 178.749 178.471 0.278 RESID 114 (Q): CA 58.974 58.974 59.627 -0.653 RESID 114 (Q): CB 29.528 29.528 28.582 0.946 RESID 114 (Q): H 7.804 7.804 8.246 -0.442 RESID 115 (I): N 117.302 117.302 119.215 -1.913 RESID 115 (I): HA 3.919 3.919 3.785 0.134 RESID 115 (I): C 179.468 179.468 178.260 1.208 RESID 115 (I): CA 62.489 62.489 64.700 -2.211 RESID 115 (I): CB 37.729 37.729 37.390 0.339 RESID 115 (I): H 8.498 8.498 8.292 0.206 RESID 116 (G): N 119.604 119.604 107.663 11.941 RESID 116 (G): C 175.946 175.946 175.695 0.251 RESID 116 (G): CA 48.430 48.430 46.833 1.597 RESID 116 (G): H 8.169 8.169 8.179 -0.010 RESID 117 (W): N 121.361 121.361 122.078 -0.717 RESID 117 (W): HA 4.435 4.435 4.469 -0.034 RESID 117 (W): C 178.848 178.848 178.882 -0.034 RESID 117 (W): CA 62.496 62.496 58.547 3.949 RESID 117 (W): CB 27.323 27.323 30.509 -3.186 RESID 117 (W): H 8.273 8.273 8.017 0.256 RESID 118 (M): N 116.439 116.439 119.095 -2.656 RESID 118 (M): HA 4.051 4.051 4.160 -0.109 RESID 118 (M): C 177.286 177.286 177.417 -0.131 RESID 118 (M): CA 59.565 59.565 58.878 0.687 RESID 118 (M): CB 29.668 29.668 32.483 -2.814 RESID 118 (M): H 8.514 8.514 8.273 0.241 RESID 119 (T): N 103.866 103.866 112.340 -8.474 RESID 119 (T): HA 4.616 4.616 4.238 0.378 RESID 119 (T): C 173.565 173.565 174.781 -1.216 RESID 119 (T): CA 60.574 60.574 63.184 -2.610 RESID 119 (T): CB 69.946 69.946 69.174 0.772 RESID 119 (T): H 7.817 7.817 7.841 -0.024 RESID 120 (H): N 123.205 123.205 117.825 5.380 RESID 120 (H): HA 4.285 4.285 4.736 -0.451 RESID 120 (H): C 171.878 171.878 173.236 -1.358 RESID 120 (H): CA 56.634 56.634 53.989 2.645 RESID 120 (H): H 7.052 7.052 7.607 -0.555 RESID 121 (N): N 119.955 119.955 117.785 2.170 RESID 121 (N): HA 5.079 5.079 4.895 0.184 RESID 121 (N): CA 48.859 48.859 50.981 -2.122 RESID 121 (N): CB 39.193 39.193 39.547 -0.354 RESID 121 (N): H 7.538 7.538 8.288 -0.750 RESID 122 (P): CB 33.096 33.096 31.074 2.022 RESID 123 (P): HA 4.539 4.539 4.419 0.120 RESID 123 (P): C 176.070 176.070 175.671 0.399 RESID 123 (P): CA 63.668 63.668 63.341 0.327 RESID 123 (P): CB 31.427 31.427 31.025 0.402 RESID 124 (I): N 122.416 122.416 124.605 -2.189 RESID 124 (I): HA 4.185 4.185 4.603 -0.418 RESID 124 (I): CA 59.110 59.110 58.126 0.984 RESID 124 (I): CB 39.193 39.193 38.587 0.606 RESID 124 (I): H 8.276 8.276 7.593 0.683 RESID 125 (P): HA 4.335 4.335 4.518 -0.183 RESID 125 (P): C 176.614 176.614 177.620 -1.006 RESID 125 (P): CA 61.910 61.910 62.373 -0.463 RESID 125 (P): CB 34.358 34.358 32.006 2.352 RESID 126 (V): N 115.115 115.115 120.304 -5.189 RESID 126 (V): HA 3.492 3.492 3.965 -0.473 RESID 126 (V): C 176.393 176.393 176.890 -0.497 RESID 126 (V): CA 64.246 64.246 63.834 0.412 RESID 126 (V): CB 29.668 29.668 31.427 -1.759 RESID 126 (V): H 8.987 8.987 8.329 0.658 RESID 127 (G): N 106.990 106.990 108.856 -1.866 RESID 127 (G): CA 46.516 46.516 46.269 0.247 RESID 127 (G): H 7.916 7.916 8.513 -0.597 RESID 128 (E): N 121.676 121.676 121.494 0.182 RESID 128 (E): HA 4.002 4.002 3.954 0.048 RESID 128 (E): C 179.444 179.444 178.767 0.677 RESID 128 (E): CA 58.817 58.817 59.450 -0.633 RESID 128 (E): CB 29.082 29.082 28.896 0.186 RESID 128 (E): H 7.403 7.403 8.536 -1.133 RESID 129 (I): N 121.010 121.010 115.210 5.800 RESID 129 (I): HA 3.188 3.188 3.240 -0.052 RESID 129 (I): C 175.971 175.971 176.834 -0.863 RESID 129 (I): CA 65.846 65.846 64.034 1.812 RESID 129 (I): CB 39.058 39.058 36.825 2.233 RESID 129 (I): H 8.152 8.152 7.145 1.007 RESID 130 (Y): N 116.364 116.364 122.231 -5.867 RESID 130 (Y): HA 3.623 3.623 3.973 -0.350 RESID 130 (Y): C 178.526 178.526 177.303 1.223 RESID 130 (Y): H 7.470 7.470 7.241 0.229 RESID 131 (K): N 116.791 116.791 118.415 -1.624 RESID 131 (K): HA 3.678 3.678 3.899 -0.221 RESID 131 (K): C 177.608 177.608 178.946 -1.338 RESID 131 (K): CA 60.731 60.731 59.614 1.117 RESID 131 (K): CB 31.871 31.871 31.523 0.348 RESID 131 (K): H 7.896 7.896 8.664 -0.768 RESID 132 (R): N 117.302 117.302 120.198 -2.896 RESID 132 (R): HA 4.102 4.102 3.980 0.122 RESID 132 (R): CA 58.388 58.388 59.371 -0.983 RESID 132 (R): CB 28.943 28.943 30.053 -1.110 RESID 132 (R): H 7.443 7.443 7.544 -0.101 RESID 133 (W): N 121.361 121.361 119.117 2.244 RESID 133 (W): HA 4.670 4.670 4.536 0.134 RESID 133 (W): C 178.129 178.129 178.775 -0.646 RESID 133 (W): CA 59.110 59.110 58.672 0.438 RESID 133 (W): CB 27.929 27.929 28.556 -0.627 RESID 133 (W): H 8.062 8.062 8.017 0.045 RESID 134 (I): N 119.252 119.252 118.941 0.311 RESID 134 (I): HA 3.542 3.542 3.562 -0.020 RESID 134 (I): C 178.129 178.129 178.231 -0.102 RESID 134 (I): CA 65.553 65.553 65.194 0.360 RESID 134 (I): CB 37.875 37.875 37.103 0.772 RESID 134 (I): H 8.416 8.416 8.586 -0.170 RESID 135 (I): N 121.051 121.051 119.645 1.406 RESID 135 (I): HA 3.471 3.471 3.821 -0.350 RESID 135 (I): C 178.625 178.625 178.432 0.193 RESID 135 (I): CA 65.418 65.418 63.731 1.687 RESID 135 (I): CB 38.472 38.472 36.986 1.486 RESID 135 (I): H 8.681 8.681 8.215 0.466 RESID 136 (L): N 121.715 121.715 121.466 0.249 RESID 136 (L): HA 4.254 4.254 3.968 0.286 RESID 136 (L): C 180.560 180.560 179.116 1.444 RESID 136 (L): CA 58.817 58.817 59.032 -0.215 RESID 136 (L): CB 41.244 41.244 41.636 -0.393 RESID 136 (L): H 8.291 8.291 8.327 -0.036 RESID 137 (G): N 107.650 107.650 106.121 1.529 RESID 137 (G): C 175.351 175.351 175.833 -0.482 RESID 137 (G): CA 44.916 44.916 47.222 -2.306 RESID 137 (G): H 8.020 8.020 8.443 -0.423 RESID 138 (L): N 121.051 121.051 122.719 -1.668 RESID 138 (L): HA 3.936 3.936 3.957 -0.021 RESID 138 (L): C 178.699 178.699 178.487 0.212 RESID 138 (L): CA 58.974 58.974 57.431 1.543 RESID 138 (L): CB 41.355 41.355 41.934 -0.579 RESID 138 (L): H 9.388 9.388 7.836 1.552 RESID 139 (N): N 115.739 115.739 116.526 -0.787 RESID 139 (N): HA 4.372 4.372 4.290 0.082 RESID 139 (N): C 177.583 177.583 177.500 0.083 RESID 139 (N): CA 57.645 57.645 56.932 0.713 RESID 139 (N): CB 38.388 38.388 38.635 -0.247 RESID 139 (N): H 8.476 8.476 8.239 0.237 RESID 140 (K): N 119.252 119.252 120.377 -1.125 RESID 140 (K): HA 4.096 4.096 4.003 0.093 RESID 140 (K): C 177.558 177.558 178.998 -1.440 RESID 140 (K): CA 59.565 59.565 59.618 -0.053 RESID 140 (K): CB 32.599 32.599 32.595 0.004 RESID 140 (K): H 7.523 7.523 7.553 -0.030 RESID 141 (I): N 120.307 120.307 119.488 0.819 RESID 141 (I): HA 3.753 3.753 3.745 0.008 RESID 141 (I): C 178.055 178.055 177.486 0.569 RESID 141 (I): CA 65.854 65.854 64.869 0.985 RESID 141 (I): CB 37.887 37.887 37.927 -0.040 RESID 141 (I): H 7.690 7.690 8.171 -0.481 RESID 142 (V): N 118.900 118.900 117.386 1.514 RESID 142 (V): HA 3.964 3.964 2.906 1.058 RESID 142 (V): C 178.179 178.179 177.556 0.623 RESID 142 (V): CA 64.862 64.862 64.574 0.288 RESID 142 (V): CB 31.579 31.579 31.535 0.044 RESID 142 (V): H 8.565 8.565 7.740 0.825 RESID 143 (R): N 117.846 117.846 120.680 -2.834 RESID 143 (R): HA 4.133 4.133 4.094 0.039 RESID 143 (R): C 178.699 178.699 178.215 0.484 RESID 143 (R): CA 58.393 58.393 58.880 -0.487 RESID 143 (R): H 7.442 7.442 7.742 -0.300 RESID 144 (M): N 117.846 117.846 117.184 0.662 RESID 144 (M): HA 4.177 4.177 4.366 -0.189 RESID 144 (M): C 176.715 176.715 176.896 -0.181 RESID 144 (M): CA 57.059 57.059 57.600 -0.541 RESID 144 (M): CB 32.599 32.599 32.216 0.383 RESID 144 (M): H 7.772 7.772 7.716 0.056 RESID 145 (Y): N 116.989 116.989 117.920 -0.931 RESID 145 (Y): HA 4.567 4.567 4.649 -0.082 RESID 145 (Y): C 175.673 175.673 176.835 -1.162 RESID 145 (Y): CA 57.806 57.806 58.701 -0.895 RESID 145 (Y): CB 38.461 38.461 37.675 0.786 RESID 145 (Y): H 7.903 7.903 7.461 0.442 RESID 146 (S): N 117.315 117.315 114.194 3.121 RESID 146 (S): HA 4.753 4.753 4.525 0.228 RESID 146 (S): CA 55.888 55.888 57.997 -2.109 RESID 146 (S): CB 63.503 63.503 63.901 -0.398 RESID 146 (S): H 7.782 7.782 7.464 0.318 RESID 147 (P): HA 4.112 4.112 4.357 -0.245 RESID 147 (P): C 177.360 177.360 178.055 -0.695 RESID 147 (P): CA 62.489 62.489 64.274 -1.785 RESID 147 (P): CB 31.142 31.142 31.805 -0.663 RESID 148 (T): N 114.330 114.330 112.761 1.569 RESID 148 (T): HA 4.215 4.215 4.103 0.112 RESID 148 (T): C 174.234 174.234 175.604 -1.370 RESID 148 (T): CA 61.910 61.910 65.055 -3.145 RESID 148 (T): CB 68.944 68.944 67.836 1.108 RESID 148 (T): H 8.090 8.090 8.245 -0.155 RESID 149 (S): N 116.989 116.989 115.229 1.760 RESID 149 (S): HA 4.455 4.455 4.482 -0.027 RESID 149 (S): C 178.575 178.575 175.982 2.593 RESID 149 (S): CA 57.499 57.499 60.233 -2.734 RESID 149 (S): CB 64.089 64.089 63.734 0.355 RESID 149 (S): H 8.250 8.250 7.586 0.664 RESID 150 (I): N 122.301 122.301 121.359 0.942 RESID 150 (I): HA 4.074 4.074 3.907 0.167 RESID 150 (I): C 178.451 178.451 177.837 0.614 RESID 150 (I): CA 60.867 60.867 61.599 -0.732 RESID 150 (I): CB 40.220 40.220 36.827 3.393 RESID 150 (I): H 7.877 7.877 7.817 0.060 RESID 151 (L): N 118.864 118.864 118.865 -0.001 RESID 151 (L): HA 3.853 3.853 4.275 -0.422 RESID 151 (L): C 177.608 177.608 177.744 -0.136 RESID 151 (L): CA 57.217 57.217 57.820 -0.603 RESID 151 (L): CB 40.788 40.788 41.256 -0.468 RESID 151 (L): H 7.544 7.544 7.745 -0.201 RESID 152 (D): N 115.736 115.736 119.318 -3.582 RESID 152 (D): HA 4.624 4.624 4.585 0.039 RESID 152 (D): C 175.772 175.772 176.493 -0.721 RESID 152 (D): CA 53.252 53.252 56.924 -3.672 RESID 152 (D): CB 40.410 40.410 41.627 -1.217 RESID 152 (D): H 7.610 7.610 7.741 -0.131 RESID 153 (I): N 121.699 121.699 121.988 -0.289 RESID 153 (I): HA 4.151 4.151 4.196 -0.045 RESID 153 (I): C 173.713 173.713 174.788 -1.075 RESID 153 (I): CA 59.402 59.402 61.293 -1.891 RESID 153 (I): CB 35.093 35.093 37.420 -2.327 RESID 153 (I): H 7.406 7.406 7.552 -0.146 RESID 154 (R): N 124.877 124.877 125.228 -0.351 RESID 154 (R): HA 4.750 4.750 4.817 -0.067 RESID 154 (R): C 175.723 175.723 174.668 1.055 RESID 154 (R): CA 53.838 53.838 53.661 0.177 RESID 154 (R): CB 30.272 30.272 32.607 -2.335 RESID 154 (R): H 8.193 8.193 7.847 0.346 RESID 155 (Q): N 126.363 126.363 120.708 5.655 RESID 155 (Q): HA 3.720 3.720 4.510 -0.790 RESID 155 (Q): C 177.037 177.037 175.035 2.002 RESID 155 (Q): CA 54.875 54.875 54.184 0.691 RESID 155 (Q): CB 26.151 26.151 30.389 -4.237 RESID 155 (Q): H 7.647 7.647 7.591 0.056 RESID 156 (G): N 116.439 116.439 109.340 7.099 RESID 156 (G): CA 44.465 44.465 42.368 2.096 RESID 156 (G): H 9.772 9.772 8.422 1.350 RESID 157 (P): HA 4.372 4.372 4.322 0.050 RESID 157 (P): C 178.551 178.551 177.036 1.515 RESID 157 (P): CA 64.832 64.832 64.324 0.508 RESID 157 (P): CB 30.857 30.857 32.008 -1.151 RESID 158 (K): N 116.364 116.364 117.061 -0.697 RESID 158 (K): HA 4.277 4.277 4.523 -0.246 RESID 158 (K): C 175.499 175.499 175.514 -0.015 RESID 158 (K): CA 54.423 54.423 55.898 -1.475 RESID 158 (K): CB 31.427 31.427 32.698 -1.271 RESID 158 (K): H 8.511 8.511 8.213 0.298 RESID 159 (E): N 125.580 125.580 120.058 5.522 RESID 159 (E): HA 4.537 4.537 4.665 -0.128 RESID 159 (E): CA 54.874 54.874 53.212 1.662 RESID 159 (E): CB 30.993 30.993 31.312 -0.319 RESID 159 (E): H 6.922 6.922 7.601 -0.679 RESID 160 (P): HA 4.556 4.556 4.608 -0.052 RESID 160 (P): C 177.410 177.410 176.930 0.480 RESID 161 (F): N 128.041 128.041 127.262 0.779 RESID 161 (F): HA 4.381 4.381 4.347 0.034 RESID 161 (F): C 176.740 176.740 177.188 -0.448 RESID 161 (F): CA 61.910 61.910 60.846 1.064 RESID 161 (F): CB 38.608 38.608 39.429 -0.821 RESID 161 (F): H 9.424 9.424 8.831 0.593 RESID 162 (R): N 115.115 115.115 120.195 -5.080 RESID 162 (R): HA 3.711 3.711 4.041 -0.330 RESID 162 (R): C 177.162 177.162 178.443 -1.281 RESID 162 (R): CA 59.695 59.695 59.173 0.522 RESID 162 (R): CB 29.646 29.646 29.183 0.463 RESID 162 (R): H 8.989 8.989 8.654 0.335 RESID 163 (D): N 118.239 118.239 116.770 1.469 RESID 163 (D): HA 4.302 4.302 4.403 -0.101 RESID 163 (D): C 178.055 178.055 177.732 0.323 RESID 163 (D): CA 56.474 56.474 57.494 -1.020 RESID 163 (D): CB 39.644 39.644 40.885 -1.240 RESID 163 (D): H 6.863 6.863 8.434 -1.571 RESID 164 (Y): N 124.174 124.174 121.883 2.291 RESID 164 (Y): HA 4.455 4.455 4.090 0.365 RESID 164 (Y): C 177.459 177.459 177.403 0.056 RESID 164 (Y): CA 57.217 57.217 61.126 -3.909 RESID 164 (Y): CB 37.729 37.729 38.334 -0.605 RESID 164 (Y): H 7.469 7.469 7.853 -0.384 RESID 165 (V): N 119.955 119.955 117.673 2.282 RESID 165 (V): HA 2.690 2.690 2.862 -0.172 RESID 165 (V): C 177.658 177.658 176.763 0.895 RESID 165 (V): CA 66.013 66.013 65.381 0.632 RESID 165 (V): CB 30.857 30.857 31.434 -0.577 RESID 165 (V): H 8.153 8.153 7.740 0.413 RESID 166 (D): N 117.302 117.302 119.490 -2.188 RESID 166 (D): HA 4.389 4.389 3.861 0.528 RESID 166 (D): C 176.219 176.219 178.003 -1.784 RESID 166 (D): CA 57.220 57.220 57.112 0.108 RESID 166 (D): CB 40.220 40.220 40.746 -0.526 RESID 166 (D): H 7.444 7.444 7.293 0.151 RESID 167 (R): N 119.489 119.489 117.980 1.509 RESID 167 (R): HA 4.114 4.114 3.984 0.130 RESID 167 (R): C 176.293 176.293 178.319 -2.026 RESID 167 (R): CA 59.402 59.402 57.281 2.121 RESID 167 (R): CB 30.114 30.114 29.464 0.650 RESID 167 (R): H 7.845 7.845 7.448 0.397 RESID 168 (F): N 123.864 123.864 122.965 0.899 RESID 168 (F): HA 3.804 3.804 3.937 -0.133 RESID 168 (F): C 177.087 177.087 176.458 0.629 RESID 168 (F): CA 61.453 61.453 61.723 -0.270 RESID 168 (F): CB 36.715 36.715 38.551 -1.837 RESID 168 (F): H 8.912 8.912 7.296 1.616 RESID 169 (Y): N 116.052 116.052 115.845 0.207 RESID 169 (Y): HA 4.033 4.033 4.066 -0.033 RESID 169 (Y): C 175.673 175.673 177.532 -1.859 RESID 169 (Y): CA 61.317 61.317 57.758 3.559 RESID 169 (Y): CB 36.703 36.703 36.941 -0.238 RESID 169 (Y): H 8.517 8.517 7.717 0.800 RESID 170 (K): N 121.676 121.676 120.850 0.826 RESID 170 (K): HA 3.978 3.978 4.087 -0.109 RESID 170 (K): C 176.219 176.219 178.793 -2.574 RESID 170 (K): CA 59.695 59.695 58.728 0.967 RESID 170 (K): CB 31.871 31.871 31.506 0.364 RESID 170 (K): H 8.295 8.295 7.140 1.155 RESID 171 (T): N 116.791 116.791 115.829 0.962 RESID 171 (T): HA 3.951 3.951 3.936 0.015 RESID 171 (T): C 179.096 179.096 175.987 3.109 RESID 171 (T): CA 66.432 66.432 66.287 0.145 RESID 171 (T): CB 67.896 67.896 68.822 -0.926 RESID 171 (T): H 7.607 7.607 7.620 -0.013 RESID 172 (L): N 122.768 122.768 120.850 1.918 RESID 172 (L): HA 3.820 3.820 4.124 -0.304 RESID 172 (L): C 176.913 176.913 178.937 -2.024 RESID 172 (L): CA 57.352 57.352 57.130 0.222 RESID 172 (L): CB 41.537 41.537 42.010 -0.473 RESID 172 (L): H 7.874 7.874 7.348 0.526 RESID 173 (R): N 116.663 116.663 118.995 -2.332 RESID 173 (R): HA 4.135 4.135 4.006 0.129 RESID 173 (R): C 178.055 178.055 177.698 0.357 RESID 173 (R): CA 57.645 57.645 58.677 -1.032 RESID 173 (R): CB 29.235 29.235 30.232 -0.997 RESID 173 (R): H 7.899 7.899 8.057 -0.158 RESID 174 (A): N 121.051 121.051 119.260 1.791 RESID 174 (A): HA 4.210 4.210 4.102 0.108 RESID 174 (A): C 175.648 175.648 176.935 -1.287 RESID 174 (A): CA 52.959 52.959 53.494 -0.535 RESID 174 (A): CB 17.520 17.520 18.908 -1.388 RESID 174 (A): H 7.520 7.520 7.464 0.056 RESID 175 (E): N 117.846 117.846 117.331 0.515 RESID 175 (E): HA 4.239 4.239 4.211 0.028 RESID 175 (E): C 176.765 176.765 174.978 1.787 RESID 175 (E): CA 55.888 55.888 53.918 1.970 RESID 175 (E): CB 29.082 29.082 30.549 -1.467 RESID 175 (E): H 7.782 7.782 7.302 0.480 RESID 176 (Q): N 118.239 118.239 119.206 -0.967 RESID 176 (Q): HA 4.163 4.163 4.259 -0.096 RESID 176 (Q): C 178.551 178.551 173.909 4.642 RESID 176 (Q): CA 55.595 55.595 55.345 0.250 RESID 176 (Q): CB 27.982 27.982 29.091 -1.109 RESID 176 (Q): H 8.089 8.089 7.893 0.196 RESID 177 (A): N 122.768 122.768 129.116 -6.348 RESID 177 (A): HA 4.285 4.285 4.604 -0.319 RESID 177 (A): C 176.616 176.616 175.983 0.633 RESID 177 (A): CA 53.720 53.720 52.350 1.370 RESID 177 (A): CB 17.944 17.944 20.414 -2.470 RESID 177 (A): H 7.859 7.859 8.434 -0.575 RESID 178 (S): N 114.490 114.490 117.415 -2.925 RESID 178 (S): HA 4.356 4.356 4.707 -0.351 RESID 178 (S): C 174.706 174.706 173.652 1.054 RESID 178 (S): CA 57.645 57.645 58.995 -1.350 RESID 178 (S): CB 63.796 63.796 62.941 0.855 RESID 178 (S): H 8.086 8.086 8.566 -0.480 RESID 179 (Q): N 120.739 120.739 121.613 -0.874 RESID 179 (Q): HA 4.135 4.135 4.466 -0.331 RESID 179 (Q): C 177.286 177.286 175.116 2.170 RESID 179 (Q): CA 56.474 56.474 56.392 0.082 RESID 179 (Q): CB 28.064 28.064 29.490 -1.426 RESID 179 (Q): H 8.469 8.469 8.274 0.195 RESID 180 (E): N 118.864 118.864 120.624 -1.760 RESID 180 (E): HA 4.199 4.199 4.461 -0.262 RESID 180 (E): C 177.583 177.583 175.496 2.087 RESID 180 (E): CA 57.059 57.059 56.299 0.760 RESID 180 (E): CB 28.650 28.650 31.022 -2.372 RESID 180 (E): H 8.387 8.387 8.534 -0.146 RESID 181 (V): N 120.114 120.114 119.094 1.020 RESID 181 (V): HA 3.917 3.917 4.239 -0.322 RESID 181 (V): C 178.228 178.228 174.722 3.506 RESID 181 (V): CA 62.917 62.917 62.162 0.755 RESID 181 (V): CB 31.647 31.647 32.777 -1.130 RESID 181 (V): H 7.685 7.685 7.474 0.211 RESID 182 (K): N 118.552 118.552 125.933 -7.381 RESID 182 (K): HA 4.129 4.129 4.577 -0.448 RESID 182 (K): C 177.930 177.930 176.195 1.735 RESID 182 (K): CA 56.766 56.766 56.911 -0.145 RESID 182 (K): CB 31.579 31.579 33.032 -1.453 RESID 182 (K): H 8.447 8.447 8.313 0.134 RESID 183 (N): N 118.864 118.864 116.050 2.814 RESID 183 (N): HA 4.670 4.670 4.792 -0.122 RESID 183 (N): C 178.327 178.327 176.079 2.248 RESID 183 (N): CA 53.545 53.545 53.369 0.176 RESID 183 (N): CB 37.729 37.729 39.042 -1.313 RESID 183 (N): H 8.464 8.464 8.066 0.398 RESID 184 (A): N 122.301 122.301 123.407 -1.106 RESID 184 (A): HA 4.187 4.187 4.446 -0.259 RESID 184 (A): C 175.896 175.896 179.130 -3.234 RESID 184 (A): CA 52.666 52.666 54.533 -1.867 RESID 184 (A): CB 17.520 17.520 18.446 -0.926 RESID 184 (A): H 8.087 8.087 8.471 -0.384 RESID 185 (A): N 121.989 121.989 119.500 2.489 RESID 185 (A): HA 4.295 4.295 4.129 0.166 RESID 185 (A): C 176.070 176.070 179.795 -3.725 RESID 185 (A): CA 52.959 52.959 54.861 -1.902 RESID 185 (A): CB 17.227 17.227 18.352 -1.125 RESID 185 (A): H 8.254 8.254 8.355 -0.101 RESID 186 (T): N 114.177 114.177 114.869 -0.692 RESID 186 (T): HA 3.932 3.932 4.382 -0.450 RESID 186 (T): C 180.064 180.064 176.480 3.584 RESID 186 (T): CA 64.246 64.246 66.641 -2.395 RESID 186 (T): CB 68.482 68.482 69.083 -0.601 RESID 186 (T): H 8.093 8.093 7.697 0.396 RESID 187 (E): N 118.864 118.864 121.852 -2.988 RESID 187 (E): HA 4.037 4.037 4.040 -0.003 RESID 187 (E): C 177.831 177.831 178.527 -0.696 RESID 187 (E): CA 58.524 58.524 59.967 -1.442 RESID 187 (E): CB 28.064 28.064 29.265 -1.201 RESID 187 (E): H 8.398 8.398 8.083 0.315 RESID 188 (T): N 111.677 111.677 117.077 -5.400 RESID 188 (T): HA 3.956 3.956 4.204 -0.248 RESID 188 (T): C 176.268 176.268 176.620 -0.352 RESID 188 (T): CA 64.381 64.381 66.323 -1.942 RESID 188 (T): CB 68.482 68.482 69.145 -0.663 RESID 188 (T): H 7.636 7.636 7.545 0.091 RESID 189 (L): N 122.301 122.301 121.884 0.417 RESID 189 (L): HA 4.105 4.105 4.212 -0.107 RESID 189 (L): C 177.261 177.261 178.774 -1.513 RESID 189 (L): CA 56.766 56.766 57.982 -1.216 RESID 189 (L): CB 41.829 41.829 40.928 0.901 RESID 189 (L): H 7.878 7.878 7.917 -0.039 RESID 190 (L): N 119.489 119.489 120.515 -1.026 RESID 190 (L): HA 3.521 3.521 3.892 -0.371 RESID 190 (L): C 177.583 177.583 179.006 -1.423 RESID 190 (L): CA 57.220 57.220 57.194 0.026 RESID 190 (L): CB 41.392 41.392 41.843 -0.451 RESID 190 (L): H 7.512 7.512 8.021 -0.509 RESID 191 (V): N 116.364 116.364 118.741 -2.377 RESID 191 (V): HA 3.604 3.604 3.578 0.026 RESID 191 (V): C 177.286 177.286 177.676 -0.390 RESID 191 (V): CA 66.013 66.013 66.458 -0.445 RESID 191 (V): CB 31.286 31.286 31.710 -0.424 RESID 191 (V): H 7.480 7.480 7.525 -0.045 RESID 192 (Q): N 116.403 116.403 117.234 -0.831 RESID 192 (Q): HA 3.831 3.831 4.150 -0.319 RESID 192 (Q): C 177.534 177.534 177.358 0.176 RESID 192 (Q): CA 58.974 58.974 58.324 0.650 RESID 192 (Q): CB 30.857 30.857 29.449 1.408 RESID 192 (Q): H 7.765 7.765 8.357 -0.592 RESID 193 (N): N 115.115 115.115 117.326 -2.211 RESID 193 (N): HA 4.827 4.827 4.606 0.221 RESID 193 (N): C 181.379 181.379 175.505 5.874 RESID 193 (N): CA 52.080 52.080 54.001 -1.921 RESID 193 (N): CB 37.729 37.729 38.729 -1.000 RESID 193 (N): H 7.768 7.768 7.958 -0.190 RESID 194 (A): N 124.176 124.176 122.313 1.863 RESID 194 (A): HA 4.270 4.270 4.313 -0.043 RESID 194 (A): C 175.648 175.648 175.996 -0.348 RESID 194 (A): CA 51.202 51.202 51.459 -0.257 RESID 194 (A): CB 18.556 18.556 19.711 -1.155 RESID 194 (A): H 7.217 7.217 7.526 -0.309 RESID 195 (N): N 119.177 119.177 116.447 2.730 RESID 195 (N): HA 4.534 4.534 4.438 0.096 RESID 195 (N): CA 50.909 50.909 52.056 -1.147 RESID 195 (N): CB 34.800 34.800 37.322 -2.522 RESID 195 (N): H 8.992 8.992 8.203 0.789 RESID 196 (P): HA 4.269 4.269 4.246 0.023 RESID 196 (P): C 178.824 178.824 178.557 0.267 RESID 196 (P): CA 65.553 65.553 65.680 -0.127 RESID 196 (P): CB 31.579 31.579 31.916 -0.337 RESID 197 (D): N 114.802 114.802 118.554 -3.752 RESID 197 (D): HA 4.292 4.292 4.383 -0.091 RESID 197 (D): C 179.022 179.022 178.065 0.957 RESID 197 (D): CA 56.307 56.307 57.329 -1.022 RESID 197 (D): CB 40.806 40.806 40.415 0.391 RESID 197 (D): H 7.623 7.623 8.935 -1.312 RESID 198 (C): N 115.739 115.739 117.922 -2.183 RESID 198 (C): HA 4.243 4.243 3.966 0.277 RESID 198 (C): C 176.343 176.343 176.419 -0.076 RESID 198 (C): CA 62.917 62.917 61.199 1.718 RESID 198 (C): CB 27.323 27.323 27.023 0.300 RESID 198 (C): H 8.469 8.469 8.227 0.242 RESID 199 (K): N 121.051 121.051 121.166 -0.115 RESID 199 (K): HA 4.202 4.202 3.872 0.330 RESID 199 (K): C 176.616 176.616 178.723 -2.107 RESID 199 (K): CA 59.560 59.560 59.835 -0.275 RESID 199 (K): CB 31.579 31.579 32.056 -0.477 RESID 199 (K): H 9.401 9.401 7.669 1.732 RESID 200 (T): N 112.302 112.302 115.401 -3.099 RESID 200 (T): HA 3.728 3.728 4.026 -0.298 RESID 200 (T): C 176.318 176.318 177.099 -0.781 RESID 200 (T): CA 66.139 66.139 66.970 -0.831 RESID 200 (T): CB 68.189 68.189 68.606 -0.417 RESID 200 (T): H 7.512 7.512 7.821 -0.309 RESID 201 (I): N 121.676 121.676 121.091 0.585 RESID 201 (I): HA 3.587 3.587 3.768 -0.181 RESID 201 (I): C 177.261 177.261 177.768 -0.507 RESID 201 (I): CA 64.246 64.246 64.547 -0.301 RESID 201 (I): CB 37.143 37.143 37.815 -0.672 RESID 201 (I): H 6.704 6.704 7.293 -0.589 RESID 202 (L): N 118.239 118.239 121.321 -3.082 RESID 202 (L): HA 3.682 3.682 3.997 -0.315 RESID 202 (L): C 178.228 178.228 178.540 -0.312 RESID 202 (L): CA 56.766 56.766 58.049 -1.283 RESID 202 (L): CB 41.829 41.829 41.150 0.679 RESID 202 (L): H 8.421 8.421 8.228 0.193 RESID 203 (K): N 118.425 118.425 118.634 -0.209 RESID 203 (K): HA 3.936 3.936 4.049 -0.113 RESID 203 (K): C 178.253 178.253 178.715 -0.462 RESID 203 (K): CA 58.231 58.231 58.962 -0.731 RESID 203 (K): CB 30.993 30.993 31.819 -0.826 RESID 203 (K): H 8.403 8.403 8.166 0.237 RESID 204 (A): N 119.177 119.177 120.632 -1.455 RESID 204 (A): HA 4.181 4.181 4.309 -0.128 RESID 204 (A): C 178.699 178.699 178.471 0.228 RESID 204 (A): CA 53.116 53.116 53.292 -0.176 RESID 204 (A): CB 17.227 17.227 18.953 -1.726 RESID 204 (A): H 7.061 7.061 7.399 -0.338 RESID 205 (L): N 117.302 117.302 118.325 -1.023 RESID 205 (L): HA 4.094 4.094 4.136 -0.042 RESID 205 (L): C 178.303 178.303 177.281 1.022 RESID 205 (L): CA 56.045 56.045 55.653 0.392 RESID 205 (L): CB 41.392 41.392 42.828 -1.436 RESID 205 (L): H 7.329 7.329 7.522 -0.193 RESID 206 (G): N 103.866 103.866 107.009 -3.143 RESID 206 (G): CA 43.880 43.880 44.085 -0.205 RESID 206 (G): H 7.355 7.355 7.560 -0.205 RESID 207 (P): HA 4.451 4.451 4.413 0.038 RESID 207 (P): C 178.055 178.055 177.803 0.252 RESID 207 (P): CA 62.917 62.917 62.756 0.161 RESID 207 (P): CB 30.700 30.700 32.236 -1.536 RESID 208 (G): N 109.178 109.178 106.501 2.677 RESID 208 (G): CA 44.758 44.758 45.331 -0.573 RESID 208 (G): H 8.684 8.684 8.598 0.086 RESID 209 (A): N 122.926 122.926 122.245 0.681 RESID 209 (A): HA 4.337 4.337 4.232 0.105 RESID 209 (A): C 177.608 177.608 177.102 0.506 RESID 209 (A): CA 52.531 52.531 52.693 -0.162 RESID 209 (A): CB 17.970 17.970 19.588 -1.618 RESID 209 (A): H 7.053 7.053 7.606 -0.553 RESID 210 (T): N 112.615 112.615 116.039 -3.424 RESID 210 (T): HA 4.356 4.356 4.470 -0.114 RESID 210 (T): C 174.904 174.904 176.406 -1.502 RESID 210 (T): CA 59.560 59.560 60.796 -1.236 RESID 210 (T): CB 70.703 70.703 70.621 0.082 RESID 210 (T): H 8.467 8.467 8.243 0.224 RESID 211 (L): N 121.989 121.989 126.649 -4.660 RESID 211 (L): HA 4.262 4.262 4.210 0.052 RESID 211 (L): C 179.002 179.002 178.454 0.548 RESID 211 (L): CA 57.352 57.352 57.928 -0.576 RESID 211 (L): CB 40.072 40.072 41.442 -1.370 RESID 211 (L): H 8.837 8.837 8.762 0.075 RESID 212 (E): N 117.011 117.011 119.157 -2.146 RESID 212 (E): HA 3.943 3.943 3.909 0.034 RESID 212 (E): C 181.230 181.230 178.270 2.960 RESID 212 (E): CA 59.695 59.695 59.792 -0.097 RESID 212 (E): CB 28.357 28.357 29.576 -1.219 RESID 212 (E): H 8.505 8.505 7.939 0.566 RESID 213 (E): N 120.427 120.427 119.836 0.591 RESID 213 (E): HA 3.874 3.874 4.104 -0.230 RESID 213 (E): C 180.014 180.014 179.118 0.896 RESID 213 (E): CA 58.524 58.524 59.286 -0.763 RESID 213 (E): CB 29.384 29.384 29.391 -0.007 RESID 213 (E): H 7.690 7.690 7.697 -0.007 RESID 214 (M): N 118.552 118.552 119.105 -0.553 RESID 214 (M): HA 4.019 4.019 3.943 0.076 RESID 214 (M): C 177.335 177.335 178.540 -1.205 RESID 214 (M): CA 59.695 59.695 60.082 -0.387 RESID 214 (M): CB 32.164 32.164 32.630 -0.466 RESID 214 (M): H 8.446 8.446 8.541 -0.095 RESID 215 (M): N 116.364 116.364 118.514 -2.150 RESID 215 (M): HA 4.119 4.119 4.201 -0.082 RESID 215 (M): C 174.284 174.284 178.350 -4.066 RESID 215 (M): CA 58.524 58.524 58.828 -0.304 RESID 215 (M): CB 31.871 31.871 31.960 -0.089 RESID 215 (M): H 8.514 8.514 8.237 0.277 RESID 216 (T): N 116.052 116.052 115.538 0.514 RESID 216 (T): HA 3.788 3.788 3.989 -0.201 RESID 216 (T): C 176.616 176.616 176.569 0.047 RESID 216 (T): CA 65.553 65.553 67.011 -1.458 RESID 216 (T): CB 67.896 67.896 68.778 -0.882 RESID 216 (T): H 8.255 8.255 7.761 0.494 RESID 217 (A): N 122.301 122.301 123.988 -1.687 RESID 217 (A): HA 4.229 4.229 4.146 0.083 RESID 217 (A): C 180.064 180.064 179.422 0.642 RESID 217 (A): CA 54.289 54.289 55.108 -0.818 RESID 217 (A): CB 18.106 18.106 18.150 -0.044 RESID 217 (A): H 7.874 7.874 8.271 -0.397 RESID 218 (C): N 110.115 110.115 117.983 -7.868 RESID 218 (C): HA 4.302 4.302 4.059 0.243 RESID 218 (C): C 175.400 175.400 176.937 -1.537 RESID 218 (C): CA 59.565 59.565 61.852 -2.287 RESID 218 (C): CB 27.949 27.949 27.336 0.613 RESID 218 (C): H 7.271 7.271 7.926 -0.655 RESID 219 (Q): N 121.364 121.364 118.121 3.243 RESID 219 (Q): HA 4.186 4.186 4.287 -0.101 RESID 219 (Q): C 176.442 176.442 177.507 -1.065 RESID 219 (Q): CA 57.803 57.803 58.040 -0.237 RESID 219 (Q): CB 27.920 27.920 28.965 -1.045 RESID 219 (Q): H 7.425 7.425 7.975 -0.550 RESID 220 (G): N 109.490 109.490 108.109 1.381 RESID 220 (G): C 177.355 177.355 174.757 2.598 RESID 220 (G): CA 44.465 44.465 44.843 -0.378 RESID 220 (G): H 8.597 8.597 7.777 0.820 RESID 221 (V): N 120.114 120.114 120.484 -0.370 RESID 221 (V): HA 3.888 3.888 3.837 0.051 RESID 221 (V): C 176.938 176.938 175.830 1.108 RESID 221 (V): CA 62.624 62.624 62.836 -0.212 RESID 221 (V): CB 30.407 30.407 32.584 -2.177 RESID 221 (V): H 7.284 7.284 7.306 -0.022 RESID 222 (G): N 115.427 115.427 115.223 0.204 RESID 222 (G): C 174.036 174.036 173.741 0.295 RESID 222 (G): CA 44.173 44.173 44.849 -0.676 RESID 222 (G): H 8.665 8.665 8.360 0.305 RESID 223 (G): N 107.928 107.928 108.334 -0.406 RESID 223 (G): CA 43.158 43.158 43.922 -0.764 RESID 223 (G): H 7.913 7.913 8.573 -0.660 RESID 224 (P): HA 4.418 4.418 4.457 -0.039 RESID 224 (P): C 177.806 177.806 177.719 0.087 RESID 224 (P): CA 62.624 62.624 63.245 -0.621 RESID 224 (P): CB 30.441 30.441 32.106 -1.665 RESID 225 (G): N 108.553 108.553 107.722 0.831 RESID 225 (G): C 173.962 173.962 173.790 0.172 RESID 225 (G): CA 44.758 44.758 44.670 0.088 RESID 225 (G): H 8.449 8.449 8.364 0.085 RESID 226 (H): N 118.239 118.239 119.862 -1.623 RESID 226 (H): HA 4.584 4.584 4.750 -0.166 RESID 226 (H): C 174.433 174.433 175.172 -0.739 RESID 226 (H): CA 55.302 55.302 55.125 0.177 RESID 226 (H): CB 29.100 29.100 31.087 -1.987 RESID 226 (H): H 8.156 8.156 8.096 0.060 RESID 227 (K): N 121.676 121.676 124.104 -2.428 RESID 227 (K): HA 4.290 4.290 4.308 -0.018 RESID 227 (K): C 175.896 175.896 176.252 -0.356 RESID 227 (K): CA 55.595 55.595 55.976 -0.381 RESID 227 (K): CB 30.407 30.407 32.931 -2.525 RESID 227 (K): H 8.313 8.313 8.479 -0.166 RESID 228 (A): N 124.801 124.801 124.760 0.041 RESID 228 (A): HA 4.229 4.229 4.251 -0.022 RESID 228 (A): C 177.509 177.509 177.913 -0.404 RESID 228 (A): CA 51.202 51.202 52.325 -1.123 RESID 228 (A): CB 17.813 17.813 19.323 -1.510 RESID 228 (A): H 8.283 8.283 8.347 -0.064 RESID 229 (R): N 120.427 120.427 122.353 -1.926 RESID 229 (R): HA 4.326 4.326 4.175 0.151 RESID 229 (R): C 176.045 176.045 175.048 0.997 RESID 229 (R): CA 55.302 55.302 55.886 -0.584 RESID 229 (R): CB 28.064 28.064 30.410 -2.346 RESID 229 (R): H 8.328 8.328 8.251 0.077 RESID 230 (V): N 121.051 121.051 120.283 0.768 RESID 230 (V): HA 4.067 4.067 4.296 -0.229 RESID 230 (V): C 173.143 173.143 175.659 -2.516 RESID 230 (V): CA 61.745 61.745 60.578 1.167 RESID 230 (V): CB 31.579 31.579 33.006 -1.427 RESID 230 (V): H 8.043 8.043 8.049 -0.006 N HA C CA CB H RESID 2 (I): -0.847 -0.035 -0.003 0.179 -3.352 0.675 RESID 3 (V): 0.447 -0.428 -1.062 1.412 -2.045 0.398 RESID 4 (Q): -0.575 0.104 2.142 0.780 0.504 -0.210 RESID 5 (N): 0.455 0.078 -3.521 0.554 -0.676 0.614 RESID 6 (L): -2.881 -0.147 0.726 -0.790 0.374 -0.440 RESID 7 (Q): -2.214 0.102 -1.018 -1.367 0.284 -0.396 RESID 8 (G): 0.556 ----- 0.660 0.361 ----- -0.087 RESID 9 (Q): -0.219 -0.407 0.659 1.306 -1.669 0.425 RESID 10 (M): -3.550 0.291 -1.721 -1.260 -0.729 -0.536 RESID 11 (V): -0.261 -0.609 -0.757 2.356 -1.199 0.325 RESID 12 (H): -3.764 0.065 0.252 -0.913 -1.246 -0.154 RESID 13 (Q): 5.365 -0.082 -1.256 -0.124 -0.343 -0.059 RESID 14 (A): -1.501 0.204 0.223 0.348 -1.745 -0.184 RESID 15 (I): 0.805 0.007 -1.338 -1.952 -0.996 -0.158 RESID 16 (S): 1.951 -0.222 ----- 0.430 -0.576 0.157 RESID 17 (P): ----- -0.332 0.148 -0.147 -0.581 ----- RESID 18 (R): -1.395 -0.053 1.062 -1.084 -0.490 -0.765 RESID 19 (T): 3.251 -0.257 -0.193 -2.288 0.380 0.070 RESID 20 (L): 0.601 -0.150 -0.593 0.425 -0.341 0.456 RESID 21 (N): -2.622 -0.223 -1.319 -1.343 1.283 0.129 RESID 22 (A): -1.308 0.019 -0.009 0.321 -0.269 -0.582 RESID 23 (W): 0.442 0.271 -1.829 -2.767 0.302 -0.355 RESID 24 (V): -3.094 0.014 -0.036 0.532 0.672 0.569 RESID 25 (K): -3.182 -0.224 -0.361 0.220 -1.302 -0.584 RESID 26 (V): -1.515 0.179 -0.130 -1.133 -0.763 -0.042 RESID 27 (V): 1.025 -0.366 1.503 -0.256 -0.217 -0.448 RESID 28 (E): 4.013 -0.077 0.319 1.197 0.007 0.389 RESID 29 (E): -3.382 0.011 0.988 -0.849 1.437 0.244 RESID 30 (K): -1.360 -0.235 0.992 0.008 -2.743 0.587 RESID 31 (A): 2.623 -0.725 -1.938 -0.922 -1.310 -0.014 RESID 32 (F): -6.752 0.026 -0.662 1.027 0.556 -1.727 RESID 33 (S): -3.492 0.273 ----- -1.387 0.214 -0.579 RESID 34 (P): ----- -0.187 0.542 1.116 -0.363 ----- RESID 35 (E): -0.603 -0.226 1.358 1.529 0.305 -0.431 RESID 36 (V): -4.080 -0.038 1.349 -0.169 -0.782 0.696 RESID 37 (I): -2.374 0.033 ----- 0.032 6.822 -0.249 RESID 38 (P): ----- 0.108 1.068 -1.417 -1.048 ----- RESID 39 (M): -3.038 0.149 -2.852 -0.328 -0.554 -0.709 RESID 40 (F): 2.851 0.258 0.575 1.962 4.343 0.225 RESID 41 (S): -2.132 -0.279 -0.502 0.213 -2.071 0.358 RESID 42 (A): -2.340 -0.141 0.143 1.097 -1.306 -0.148 RESID 43 (L): -1.916 -0.091 -1.692 0.346 -0.284 -0.249 RESID 44 (S): -3.800 -0.257 1.053 2.506 0.586 -0.737 RESID 45 (E): 2.575 0.031 0.907 -0.331 -1.002 -0.106 RESID 46 (G): 1.409 ----- -0.087 0.569 ----- 0.338 RESID 47 (A): -5.014 0.493 2.165 -0.001 0.685 -0.303 RESID 48 (T): -4.526 -0.069 ----- 1.299 -3.247 0.807 RESID 49 (P): ----- ----- 0.749 ----- ----- ----- RESID 50 (Q): -0.618 0.076 2.831 0.840 -0.985 -0.008 RESID 51 (D): -2.829 0.015 -0.410 0.386 2.201 -0.553 RESID 52 (L): -0.147 0.495 0.593 -1.080 0.047 0.982 RESID 53 (N): 1.652 0.241 0.743 0.516 -1.402 -0.131 RESID 54 (T): 2.612 0.050 1.373 0.584 0.017 0.363 RESID 55 (M): 1.598 0.145 ----- 0.793 0.675 0.585 RESID 56 (L): 4.064 0.131 -0.653 1.149 -0.440 0.719 RESID 57 (N): -2.340 0.007 -0.415 -1.545 -0.798 0.230 RESID 58 (T): -3.030 -0.356 -1.318 2.328 -0.098 -0.578 RESID 59 (V): -0.928 -0.431 -0.222 -1.122 -1.027 -0.654 RESID 60 (G): 7.593 ----- ----- -0.118 ----- 0.848 RESID 61 (G): -0.832 ----- 0.568 0.682 ----- 0.183 RESID 62 (H): 0.423 0.055 -0.152 1.623 0.530 -0.045 RESID 63 (Q): -3.745 0.280 1.332 0.773 0.283 -0.029 RESID 64 (A): -0.462 0.147 1.336 -0.025 -0.052 0.197 RESID 65 (A): 0.667 0.134 -0.222 -0.125 0.560 0.379 RESID 66 (M): -0.939 0.346 -0.518 -3.153 -1.680 0.113 RESID 67 (Q): 1.383 0.051 0.776 -0.092 -1.148 0.184 RESID 68 (M): 1.128 0.047 ----- 0.447 -0.525 -0.176 RESID 69 (L): 1.424 -0.165 0.287 0.180 -0.013 -0.024 RESID 70 (K): -0.421 0.060 -0.517 0.092 0.251 0.367 RESID 71 (E): 0.355 -0.002 0.350 -0.556 -1.172 0.118 RESID 72 (T): 1.140 -0.098 -0.074 -0.085 0.556 -0.257 RESID 73 (I): 0.081 0.058 -0.642 -2.744 0.059 -0.153 RESID 74 (N): -3.208 -0.343 0.841 -0.529 -0.857 0.193 RESID 75 (E): 2.724 0.101 -0.130 -0.242 -0.397 -0.398 RESID 76 (E): 0.557 0.434 0.221 -0.529 1.743 0.492 RESID 77 (A): 1.401 -0.395 -0.921 -1.144 -1.337 0.397 RESID 78 (A): -2.499 0.259 0.915 -1.290 0.148 -0.514 RESID 79 (E): 4.034 0.084 -2.357 -0.259 -0.613 -0.287 RESID 80 (W): -0.371 -0.178 1.766 1.338 ----- 0.127 RESID 81 (D): 0.474 0.481 1.138 0.701 -0.715 0.069 RESID 82 (R): 0.107 -0.193 0.099 0.476 -0.390 0.195 RESID 83 (L): 2.320 -0.687 -0.922 0.284 0.033 -0.251 RESID 84 (H): -1.859 0.704 ----- -2.313 -2.103 0.148 RESID 85 (P): ----- 0.287 1.299 -0.691 -0.895 ----- RESID 86 (V): 1.167 -0.042 2.206 -0.069 -0.919 0.604 RESID 87 (H): -0.609 -0.272 -0.332 -1.339 -3.279 0.438 RESID 88 (A): -1.325 -0.330 0.830 -0.768 -0.719 0.123 RESID 89 (G): -1.327 ----- ----- -0.678 ----- -0.066 RESID 90 (P): ----- -0.248 -0.361 0.903 -0.736 ----- RESID 91 (I): 0.038 0.419 -0.355 -3.329 1.399 0.115 RESID 92 (A): -1.850 -0.461 ----- 1.358 -4.256 -0.011 RESID 93 (P): ----- -0.054 0.716 -0.626 -0.340 ----- RESID 94 (G): -2.444 ----- 0.618 0.275 ----- -0.172 RESID 95 (Q): -0.332 -0.038 0.816 -0.664 -3.128 0.106 RESID 96 (M): -3.908 0.060 0.578 -2.497 1.734 -0.088 RESID 97 (R): 0.786 -0.346 0.102 -0.756 -2.671 1.014 RESID 98 (E): 0.411 -0.113 ----- -2.344 -0.531 0.329 RESID 99 (P): ----- -0.128 0.923 -0.573 0.832 ----- RESID 100 (R): 1.853 0.132 ----- -1.880 -4.944 1.518 RESID 101 (G): 7.941 ----- 0.034 0.845 ----- -1.691 RESID 102 (S): 0.427 -0.112 1.330 0.716 -0.875 1.028 RESID 103 (D): -0.059 -0.312 1.073 0.862 -5.468 -0.881 RESID 104 (I): 4.007 -0.734 -4.041 0.069 1.502 -0.803 RESID 105 (A): -7.853 -2.107 -0.536 -2.793 -2.292 -0.749 RESID 106 (G): -5.312 ----- -1.102 ----- ----- -0.560 RESID 107 (T): -3.115 0.345 1.051 -1.278 -0.412 -0.152 RESID 108 (T): -9.667 0.096 -0.546 -0.933 -0.764 -0.997 RESID 109 (S): -5.856 0.717 -0.786 -5.256 2.069 -0.551 RESID 110 (T): -7.357 0.010 0.726 -1.672 -1.119 0.300 RESID 111 (L): -2.821 0.079 -0.711 -1.002 -0.693 -0.147 RESID 112 (Q): -4.228 -0.226 1.147 0.672 0.321 -0.548 RESID 113 (E): 0.335 -0.632 -1.884 ----- ----- -0.660 RESID 114 (Q): -2.846 0.272 0.278 -0.653 0.946 -0.442 RESID 115 (I): -1.913 0.134 1.208 -2.211 0.339 0.206 RESID 116 (G): 11.941 ----- 0.251 1.597 ----- -0.010 RESID 117 (W): -0.717 -0.034 -0.034 3.949 -3.186 0.256 RESID 118 (M): -2.656 -0.109 -0.131 0.687 -2.814 0.241 RESID 119 (T): -8.474 0.378 -1.216 -2.610 0.772 -0.024 RESID 120 (H): 5.380 -0.451 -1.358 2.645 ----- -0.555 RESID 121 (N): 2.170 0.184 ----- -2.122 -0.354 -0.750 RESID 122 (P): ----- ----- ----- ----- 2.022 ----- RESID 123 (P): ----- 0.120 0.399 0.327 0.402 ----- RESID 124 (I): -2.189 -0.418 ----- 0.984 0.606 0.683 RESID 125 (P): ----- -0.183 -1.006 -0.463 2.352 ----- RESID 126 (V): -5.189 -0.473 -0.497 0.412 -1.759 0.658 RESID 127 (G): -1.866 ----- ----- 0.247 ----- -0.597 RESID 128 (E): 0.182 0.048 0.677 -0.633 0.186 -1.133 RESID 129 (I): 5.800 -0.052 -0.863 1.812 2.233 1.007 RESID 130 (Y): -5.867 -0.350 1.223 ----- ----- 0.229 RESID 131 (K): -1.624 -0.221 -1.338 1.117 0.348 -0.768 RESID 132 (R): -2.896 0.122 ----- -0.983 -1.110 -0.101 RESID 133 (W): 2.244 0.134 -0.646 0.438 -0.627 0.045 RESID 134 (I): 0.311 -0.020 -0.102 0.360 0.772 -0.170 RESID 135 (I): 1.406 -0.350 0.193 1.687 1.486 0.466 RESID 136 (L): 0.249 0.286 1.444 -0.215 -0.393 -0.036 RESID 137 (G): 1.529 ----- -0.482 -2.306 ----- -0.423 RESID 138 (L): -1.668 -0.021 0.212 1.543 -0.579 1.552 RESID 139 (N): -0.787 0.082 0.083 0.713 -0.247 0.237 RESID 140 (K): -1.125 0.093 -1.440 -0.053 0.004 -0.030 RESID 141 (I): 0.819 0.008 0.569 0.985 -0.040 -0.481 RESID 142 (V): 1.514 1.058 0.623 0.288 0.044 0.825 RESID 143 (R): -2.834 0.039 0.484 -0.487 ----- -0.300 RESID 144 (M): 0.662 -0.189 -0.181 -0.541 0.383 0.056 RESID 145 (Y): -0.931 -0.082 -1.162 -0.895 0.786 0.442 RESID 146 (S): 3.121 0.228 ----- -2.109 -0.398 0.318 RESID 147 (P): ----- -0.245 -0.695 -1.785 -0.663 ----- RESID 148 (T): 1.569 0.112 -1.370 -3.145 1.108 -0.155 RESID 149 (S): 1.760 -0.027 2.593 -2.734 0.355 0.664 RESID 150 (I): 0.942 0.167 0.614 -0.732 3.393 0.060 RESID 151 (L): -0.001 -0.422 -0.136 -0.603 -0.468 -0.201 RESID 152 (D): -3.582 0.039 -0.721 -3.672 -1.217 -0.131 RESID 153 (I): -0.289 -0.045 -1.075 -1.891 -2.327 -0.146 RESID 154 (R): -0.351 -0.067 1.055 0.177 -2.335 0.346 RESID 155 (Q): 5.655 -0.790 2.002 0.691 -4.237 0.056 RESID 156 (G): 7.099 ----- ----- 2.096 ----- 1.350 RESID 157 (P): ----- 0.050 1.515 0.508 -1.151 ----- RESID 158 (K): -0.697 -0.246 -0.015 -1.475 -1.271 0.298 RESID 159 (E): 5.522 -0.128 ----- 1.662 -0.319 -0.679 RESID 160 (P): ----- -0.052 0.480 ----- ----- ----- RESID 161 (F): 0.779 0.034 -0.448 1.064 -0.821 0.593 RESID 162 (R): -5.080 -0.330 -1.281 0.522 0.463 0.335 RESID 163 (D): 1.469 -0.101 0.323 -1.020 -1.240 -1.571 RESID 164 (Y): 2.291 0.365 0.056 -3.909 -0.605 -0.384 RESID 165 (V): 2.282 -0.172 0.895 0.632 -0.577 0.413 RESID 166 (D): -2.188 0.528 -1.784 0.108 -0.526 0.151 RESID 167 (R): 1.509 0.130 -2.026 2.121 0.650 0.397 RESID 168 (F): 0.899 -0.133 0.629 -0.270 -1.837 1.616 RESID 169 (Y): 0.207 -0.033 -1.859 3.559 -0.238 0.800 RESID 170 (K): 0.826 -0.109 -2.574 0.967 0.364 1.155 RESID 171 (T): 0.962 0.015 3.109 0.145 -0.926 -0.013 RESID 172 (L): 1.918 -0.304 -2.024 0.222 -0.473 0.526 RESID 173 (R): -2.332 0.129 0.357 -1.032 -0.997 -0.158 RESID 174 (A): 1.791 0.108 -1.287 -0.535 -1.388 0.056 RESID 175 (E): 0.515 0.028 1.787 1.970 -1.467 0.480 RESID 176 (Q): -0.967 -0.096 4.642 0.250 -1.109 0.196 RESID 177 (A): -6.348 -0.319 0.633 1.370 -2.470 -0.575 RESID 178 (S): -2.925 -0.351 1.054 -1.350 0.855 -0.480 RESID 179 (Q): -0.874 -0.331 2.170 0.082 -1.426 0.195 RESID 180 (E): -1.760 -0.262 2.087 0.760 -2.372 -0.146 RESID 181 (V): 1.020 -0.322 3.506 0.755 -1.130 0.211 RESID 182 (K): -7.381 -0.448 1.735 -0.145 -1.453 0.134 RESID 183 (N): 2.814 -0.122 2.248 0.176 -1.313 0.398 RESID 184 (A): -1.106 -0.259 -3.234 -1.867 -0.926 -0.384 RESID 185 (A): 2.489 0.166 -3.725 -1.902 -1.125 -0.101 RESID 186 (T): -0.692 -0.450 3.584 -2.395 -0.601 0.396 RESID 187 (E): -2.988 -0.003 -0.696 -1.442 -1.201 0.315 RESID 188 (T): -5.400 -0.248 -0.352 -1.942 -0.663 0.091 RESID 189 (L): 0.417 -0.107 -1.513 -1.216 0.901 -0.039 RESID 190 (L): -1.026 -0.371 -1.423 0.026 -0.451 -0.509 RESID 191 (V): -2.377 0.026 -0.390 -0.445 -0.424 -0.045 RESID 192 (Q): -0.831 -0.319 0.176 0.650 1.408 -0.592 RESID 193 (N): -2.211 0.221 5.874 -1.921 -1.000 -0.190 RESID 194 (A): 1.863 -0.043 -0.348 -0.257 -1.155 -0.309 RESID 195 (N): 2.730 0.096 ----- -1.147 -2.522 0.789 RESID 196 (P): ----- 0.023 0.267 -0.127 -0.337 ----- RESID 197 (D): -3.752 -0.091 0.957 -1.022 0.391 -1.312 RESID 198 (C): -2.183 0.277 -0.076 1.718 0.300 0.242 RESID 199 (K): -0.115 0.330 -2.107 -0.275 -0.477 1.732 RESID 200 (T): -3.099 -0.298 -0.781 -0.831 -0.417 -0.309 RESID 201 (I): 0.585 -0.181 -0.507 -0.301 -0.672 -0.589 RESID 202 (L): -3.082 -0.315 -0.312 -1.283 0.679 0.193 RESID 203 (K): -0.209 -0.113 -0.462 -0.731 -0.826 0.237 RESID 204 (A): -1.455 -0.128 0.228 -0.176 -1.726 -0.338 RESID 205 (L): -1.023 -0.042 1.022 0.392 -1.436 -0.193 RESID 206 (G): -3.143 ----- ----- -0.205 ----- -0.205 RESID 207 (P): ----- 0.038 0.252 0.161 -1.536 ----- RESID 208 (G): 2.677 ----- ----- -0.573 ----- 0.086 RESID 209 (A): 0.681 0.105 0.506 -0.162 -1.618 -0.553 RESID 210 (T): -3.424 -0.114 -1.502 -1.236 0.082 0.224 RESID 211 (L): -4.660 0.052 0.548 -0.576 -1.370 0.075 RESID 212 (E): -2.146 0.034 2.960 -0.097 -1.219 0.566 RESID 213 (E): 0.591 -0.230 0.896 -0.763 -0.007 -0.007 RESID 214 (M): -0.553 0.076 -1.205 -0.387 -0.466 -0.095 RESID 215 (M): -2.150 -0.082 -4.066 -0.304 -0.089 0.277 RESID 216 (T): 0.514 -0.201 0.047 -1.458 -0.882 0.494 RESID 217 (A): -1.687 0.083 0.642 -0.818 -0.044 -0.397 RESID 218 (C): -7.868 0.243 -1.537 -2.287 0.613 -0.655 RESID 219 (Q): 3.243 -0.101 -1.065 -0.237 -1.045 -0.550 RESID 220 (G): 1.381 ----- 2.598 -0.378 ----- 0.820 RESID 221 (V): -0.370 0.051 1.108 -0.212 -2.177 -0.022 RESID 222 (G): 0.204 ----- 0.295 -0.676 ----- 0.305 RESID 223 (G): -0.406 ----- ----- -0.764 ----- -0.660 RESID 224 (P): ----- -0.039 0.087 -0.621 -1.665 ----- RESID 225 (G): 0.831 ----- 0.172 0.088 ----- 0.085 RESID 226 (H): -1.623 -0.166 -0.739 0.177 -1.987 0.060 RESID 227 (K): -2.428 -0.018 -0.356 -0.381 -2.525 -0.166 RESID 228 (A): 0.041 -0.022 -0.404 -1.123 -1.510 -0.064 RESID 229 (R): -1.926 0.151 0.997 -0.584 -2.346 0.077 RESID 230 (V): 0.768 -0.229 -2.516 1.167 -1.427 -0.006 DATA CS_STAT_INFO N RMS: 3.022 ppm Count: 212 Average Difference: 0.562 +/- 2.977 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 246 Average Difference: 0.038 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.416 ppm Count: 206 Average Difference: -0.044 +/- 1.419 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 224 Average Difference: 0.251 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 205 Average Difference: 0.533 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 212 Average Difference: -0.017 +/- 0.539 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.587 -0.086 RESID 1 (P): C 171.754 171.754 176.773 -5.019 RESID 1 (P): CA 62.489 62.489 62.196 0.293 RESID 1 (P): CB 32.607 32.607 32.235 0.372 RESID 2 (I): N 121.989 121.989 122.920 -0.931 RESID 2 (I): HA 4.387 4.387 4.471 -0.084 RESID 2 (I): C 174.929 174.929 176.645 -1.716 RESID 2 (I): CA 59.560 59.560 61.924 -2.364 RESID 2 (I): CB 38.315 38.315 37.744 0.571 RESID 2 (I): H 8.832 8.832 8.415 0.417 RESID 3 (V): N 123.864 123.864 125.958 -2.094 RESID 3 (V): HA 4.064 4.064 4.568 -0.504 RESID 3 (V): C 173.385 173.385 174.552 -1.167 RESID 3 (V): CA 61.317 61.317 59.424 1.893 RESID 3 (V): CB 32.457 32.457 34.098 -1.641 RESID 3 (V): H 8.918 8.918 8.340 0.578 RESID 4 (Q): N 121.989 121.989 119.467 2.522 RESID 4 (Q): HA 4.505 4.505 4.460 0.045 RESID 4 (Q): C 176.740 176.740 175.374 1.366 RESID 4 (Q): CA 55.302 55.302 54.720 0.582 RESID 4 (Q): CB 30.993 30.993 29.065 1.928 RESID 4 (Q): H 8.308 8.308 8.461 -0.153 RESID 5 (N): N 124.877 124.877 121.844 3.033 RESID 5 (N): HA 4.695 4.695 4.441 0.254 RESID 5 (N): C 174.036 174.036 176.982 -2.946 RESID 5 (N): CA 54.288 54.288 53.755 0.533 RESID 5 (N): CB 38.901 38.901 39.496 -0.595 RESID 5 (N): H 8.909 8.909 8.082 0.827 RESID 6 (L): N 119.252 119.252 118.743 0.509 RESID 6 (L): HA 4.089 4.089 4.171 -0.082 RESID 6 (L): C 178.005 178.005 177.315 0.690 RESID 6 (L): CA 56.045 56.045 57.156 -1.111 RESID 6 (L): CB 42.122 42.122 41.502 0.620 RESID 6 (L): H 8.160 8.160 8.356 -0.196 RESID 7 (Q): N 115.736 115.736 118.682 -2.946 RESID 7 (Q): HA 4.318 4.318 4.348 -0.030 RESID 7 (Q): C 176.045 176.045 176.328 -0.283 RESID 7 (Q): CA 54.874 54.874 55.716 -0.842 RESID 7 (Q): CB 29.659 29.659 29.063 0.596 RESID 7 (Q): H 7.486 7.486 8.484 -0.998 RESID 8 (G): N 108.002 108.002 106.702 1.300 RESID 8 (G): C 174.160 174.160 173.624 0.536 RESID 8 (G): CA 44.916 44.916 44.723 0.193 RESID 8 (G): H 8.025 8.025 7.306 0.719 RESID 9 (Q): N 119.955 119.955 120.614 -0.659 RESID 9 (Q): HA 4.218 4.218 4.243 -0.025 RESID 9 (Q): C 175.847 175.847 175.558 0.289 RESID 9 (Q): CA 55.269 55.269 55.548 -0.279 RESID 9 (Q): CB 28.514 28.514 28.673 -0.159 RESID 9 (Q): H 8.130 8.130 8.357 -0.227 RESID 10 (M): N 121.713 121.713 126.540 -4.827 RESID 10 (M): HA 4.586 4.586 4.961 -0.375 RESID 10 (M): C 174.086 174.086 176.378 -2.292 RESID 10 (M): CA 54.957 54.957 56.012 -1.055 RESID 10 (M): CB 31.443 31.443 32.735 -1.292 RESID 10 (M): H 8.321 8.321 8.295 0.026 RESID 11 (V): N 120.225 120.225 119.590 0.635 RESID 11 (V): HA 3.999 3.999 4.596 -0.597 RESID 11 (V): C 174.259 174.259 173.915 0.344 RESID 11 (V): CA 62.489 62.489 59.801 2.688 RESID 11 (V): CB 32.158 32.158 35.392 -3.234 RESID 11 (V): H 8.824 8.824 8.534 0.290 RESID 12 (H): N 121.364 121.364 119.950 1.414 RESID 12 (H): HA 4.584 4.584 4.513 0.071 RESID 12 (H): C 174.259 174.259 173.965 0.294 RESID 12 (H): CA 54.716 54.716 55.729 -1.013 RESID 12 (H): CB 29.235 29.235 28.636 0.599 RESID 12 (H): H 8.695 8.695 8.365 0.330 RESID 13 (Q): N 125.114 125.114 125.407 -0.293 RESID 13 (Q): HA 4.252 4.252 4.426 -0.174 RESID 13 (Q): C 173.589 173.589 174.679 -1.090 RESID 13 (Q): CA 54.288 54.288 54.044 0.244 RESID 13 (Q): CB 31.221 31.221 30.557 0.664 RESID 13 (Q): H 7.904 7.904 8.369 -0.465 RESID 14 (A): N 126.283 126.283 128.728 -2.445 RESID 14 (A): HA 4.368 4.368 4.246 0.122 RESID 14 (A): C 177.484 177.484 176.922 0.562 RESID 14 (A): CA 53.116 53.116 52.510 0.606 RESID 14 (A): CB 17.813 17.813 19.356 -1.543 RESID 14 (A): H 8.227 8.227 8.591 -0.364 RESID 15 (I): N 122.416 122.416 121.676 0.740 RESID 15 (I): HA 4.136 4.136 4.042 0.094 RESID 15 (I): C 174.433 174.433 176.381 -1.948 RESID 15 (I): CA 60.146 60.146 61.616 -1.470 RESID 15 (I): CB 38.461 38.461 39.047 -0.586 RESID 15 (I): H 7.957 7.957 8.178 -0.221 RESID 16 (S): N 124.174 124.174 121.276 2.898 RESID 16 (S): HA 4.700 4.700 4.869 -0.169 RESID 16 (S): CA 55.888 55.888 55.031 0.857 RESID 16 (S): CB 63.732 63.732 64.311 -0.579 RESID 16 (S): H 8.279 8.279 8.261 0.018 RESID 17 (P): HA 4.195 4.195 4.389 -0.194 RESID 17 (P): C 178.303 178.303 178.488 -0.185 RESID 17 (P): CA 64.841 64.841 65.125 -0.284 RESID 17 (P): CB 31.427 31.427 32.052 -0.625 RESID 18 (R): N 116.439 116.439 119.100 -2.661 RESID 18 (R): HA 4.060 4.060 4.004 0.056 RESID 18 (R): C 179.369 179.369 178.410 0.959 RESID 18 (R): CA 58.393 58.393 59.993 -1.600 RESID 18 (R): CB 28.357 28.357 28.524 -0.167 RESID 18 (R): H 7.790 7.790 8.629 -0.839 RESID 19 (T): N 120.307 120.307 115.436 4.871 RESID 19 (T): HA 3.903 3.903 3.888 0.015 RESID 19 (T): C 176.715 176.715 176.706 0.009 RESID 19 (T): CA 64.246 64.246 66.208 -1.962 RESID 19 (T): CB 68.944 68.944 68.048 0.896 RESID 19 (T): H 7.685 7.685 8.033 -0.348 RESID 20 (L): N 120.658 120.658 121.108 -0.450 RESID 20 (L): HA 3.986 3.986 3.862 0.124 RESID 20 (L): C 178.476 178.476 178.928 -0.452 RESID 20 (L): CA 58.388 58.388 58.261 0.127 RESID 20 (L): CB 40.658 40.658 41.187 -0.529 RESID 20 (L): H 8.049 8.049 7.316 0.733 RESID 21 (N): N 116.088 116.088 118.186 -2.098 RESID 21 (N): HA 4.221 4.221 4.343 -0.122 RESID 21 (N): C 175.673 175.673 177.693 -2.020 RESID 21 (N): CA 55.595 55.595 57.328 -1.734 RESID 21 (N): CB 40.230 40.230 38.103 2.127 RESID 21 (N): H 8.511 8.511 8.706 -0.195 RESID 22 (A): N 121.676 121.676 123.226 -1.550 RESID 22 (A): HA 4.134 4.134 4.149 -0.015 RESID 22 (A): C 179.741 179.741 179.503 0.238 RESID 22 (A): CA 55.459 55.459 55.402 0.057 RESID 22 (A): CB 17.944 17.944 18.613 -0.668 RESID 22 (A): H 7.699 7.699 8.659 -0.960 RESID 23 (W): N 120.427 120.427 118.866 1.561 RESID 23 (W): HA 4.656 4.656 4.344 0.312 RESID 23 (W): C 175.748 175.748 178.346 -2.598 RESID 23 (W): CA 57.803 57.803 59.919 -2.116 RESID 23 (W): CB 29.821 29.821 30.025 -0.204 RESID 23 (W): H 8.047 8.047 8.249 -0.202 RESID 24 (V): N 118.864 118.864 120.141 -1.277 RESID 24 (V): HA 3.069 3.069 3.611 -0.542 RESID 24 (V): C 178.055 178.055 178.185 -0.130 RESID 24 (V): CA 66.708 66.708 66.703 0.005 RESID 24 (V): CB 32.615 32.615 31.913 0.702 RESID 24 (V): H 8.458 8.458 8.640 -0.182 RESID 25 (K): N 115.739 115.739 120.011 -4.272 RESID 25 (K): HA 3.967 3.967 3.990 -0.023 RESID 25 (K): C 178.575 178.575 179.190 -0.615 RESID 25 (K): CA 59.110 59.110 59.585 -0.475 RESID 25 (K): CB 30.272 30.272 31.950 -1.678 RESID 25 (K): H 7.628 7.628 8.345 -0.717 RESID 26 (V): N 118.900 118.900 121.175 -2.275 RESID 26 (V): HA 3.820 3.820 3.891 -0.071 RESID 26 (V): C 177.236 177.236 178.004 -0.768 RESID 26 (V): CA 64.832 64.832 65.930 -1.098 RESID 26 (V): CB 30.841 30.841 32.186 -1.345 RESID 26 (V): H 7.537 7.537 7.721 -0.184 RESID 27 (V): N 119.604 119.604 118.428 1.176 RESID 27 (V): HA 2.972 2.972 3.601 -0.629 RESID 27 (V): C 179.196 179.196 177.820 1.376 RESID 27 (V): CA 65.553 65.553 65.729 -0.176 RESID 27 (V): CB 30.254 30.254 31.254 -1.000 RESID 27 (V): H 7.298 7.298 8.154 -0.856 RESID 28 (E): N 119.829 119.829 117.567 2.262 RESID 28 (E): HA 4.024 4.024 4.096 -0.072 RESID 28 (E): C 178.030 178.030 177.706 0.324 RESID 28 (E): CA 58.974 58.974 57.977 0.997 RESID 28 (E): CB 29.235 29.235 29.005 0.230 RESID 28 (E): H 8.147 8.147 8.072 0.075 RESID 29 (E): N 116.088 116.088 118.869 -2.781 RESID 29 (E): HA 4.135 4.135 4.105 0.030 RESID 29 (E): C 178.427 178.427 177.627 0.800 RESID 29 (E): CA 57.645 57.645 58.710 -1.065 RESID 29 (E): CB 31.579 31.579 30.179 1.400 RESID 29 (E): H 7.864 7.864 7.607 0.257 RESID 30 (K): N 115.033 115.033 116.309 -1.276 RESID 30 (K): HA 4.168 4.168 4.398 -0.230 RESID 30 (K): C 176.566 176.566 175.593 0.973 RESID 30 (K): CA 56.048 56.048 56.106 -0.058 RESID 30 (K): CB 31.871 31.871 34.853 -2.982 RESID 30 (K): H 8.473 8.473 7.778 0.695 RESID 31 (A): N 122.614 122.614 119.931 2.683 RESID 31 (A): HA 3.836 3.836 4.312 -0.476 RESID 31 (A): C 174.036 174.036 175.944 -1.908 RESID 31 (A): CA 50.773 50.773 51.523 -0.750 RESID 31 (A): CB 17.970 17.970 19.152 -1.182 RESID 31 (A): H 7.738 7.738 7.887 -0.149 RESID 32 (F): N 113.865 113.865 120.163 -6.298 RESID 32 (F): HA 4.503 4.503 4.472 0.031 RESID 32 (F): C 174.507 174.507 175.439 -0.932 RESID 32 (F): CA 57.352 57.352 57.097 0.255 RESID 32 (F): CB 37.875 37.875 37.273 0.602 RESID 32 (F): H 7.142 7.142 8.609 -1.467 RESID 33 (S): N 114.177 114.177 117.380 -3.203 RESID 33 (S): HA 4.717 4.717 4.371 0.346 RESID 33 (S): CA 56.181 56.181 57.543 -1.362 RESID 33 (S): CB 63.210 63.210 62.692 0.518 RESID 33 (S): H 7.142 7.142 7.746 -0.604 RESID 34 (P): HA 4.268 4.268 4.424 -0.156 RESID 34 (P): C 176.765 176.765 176.058 0.707 RESID 34 (P): CA 65.427 65.427 64.383 1.044 RESID 34 (P): CB 31.427 31.427 31.944 -0.517 RESID 35 (E): N 116.435 116.435 116.613 -0.178 RESID 35 (E): HA 4.147 4.147 4.263 -0.116 RESID 35 (E): C 179.543 179.543 177.768 1.775 RESID 35 (E): CA 59.110 59.110 58.129 0.981 RESID 35 (E): CB 29.821 29.821 29.348 0.473 RESID 35 (E): H 8.257 8.257 8.436 -0.179 RESID 36 (V): N 117.143 117.143 120.872 -3.729 RESID 36 (V): HA 3.856 3.856 3.733 0.123 RESID 36 (V): C 178.699 178.699 177.327 1.372 RESID 36 (V): CA 65.846 65.846 65.692 0.154 RESID 36 (V): CB 31.286 31.286 31.335 -0.049 RESID 36 (V): H 8.243 8.243 7.453 0.790 RESID 37 (I): N 118.552 118.552 120.815 -2.263 RESID 37 (I): HA 3.965 3.965 3.818 0.147 RESID 37 (I): CA 66.003 66.003 65.978 0.025 RESID 37 (I): CB 41.537 41.537 34.742 6.795 RESID 37 (I): H 7.538 7.538 7.691 -0.153 RESID 38 (P): HA 4.446 4.446 4.383 0.063 RESID 38 (P): C 180.064 180.064 179.269 0.795 RESID 38 (P): CA 64.255 64.255 65.620 -1.365 RESID 38 (P): CB 30.254 30.254 31.397 -1.143 RESID 39 (M): N 115.427 115.427 118.471 -3.044 RESID 39 (M): HA 4.286 4.286 4.279 0.007 RESID 39 (M): C 175.624 175.624 178.671 -3.047 RESID 39 (M): CA 58.979 58.979 59.860 -0.881 RESID 39 (M): CB 32.013 32.013 32.723 -0.710 RESID 39 (M): H 7.038 7.038 7.639 -0.601 RESID 40 (F): N 121.364 121.364 118.597 2.767 RESID 40 (F): HA 4.404 4.404 4.512 -0.108 RESID 40 (F): C 178.675 178.675 178.187 0.488 RESID 40 (F): CA 61.910 61.910 59.752 2.159 RESID 40 (F): CB 43.151 43.151 38.638 4.513 RESID 40 (F): H 8.832 8.832 8.643 0.189 RESID 41 (S): N 113.865 113.865 115.467 -1.602 RESID 41 (S): HA 3.806 3.806 4.186 -0.380 RESID 41 (S): C 175.748 175.748 176.086 -0.338 RESID 41 (S): CA 62.038 62.038 61.283 0.755 RESID 41 (S): CB 61.317 61.317 63.663 -2.345 RESID 41 (S): H 8.314 8.314 7.979 0.335 RESID 42 (A): N 121.676 121.676 123.784 -2.108 RESID 42 (A): HA 4.036 4.036 4.182 -0.146 RESID 42 (A): C 180.386 180.386 180.190 0.196 RESID 42 (A): CA 55.459 55.459 54.544 0.915 RESID 42 (A): CB 17.520 17.520 18.957 -1.437 RESID 42 (A): H 7.705 7.705 7.974 -0.269 RESID 43 (L): N 116.439 116.439 119.252 -2.813 RESID 43 (L): HA 4.102 4.102 4.372 -0.270 RESID 43 (L): C 176.393 176.393 178.566 -2.173 RESID 43 (L): CA 57.217 57.217 57.042 0.175 RESID 43 (L): CB 41.829 41.829 42.263 -0.434 RESID 43 (L): H 7.791 7.791 8.251 -0.460 RESID 44 (S): N 108.865 108.865 111.580 -2.715 RESID 44 (S): HA 3.986 3.986 4.749 -0.763 RESID 44 (S): C 174.656 174.656 174.582 0.074 RESID 44 (S): CA 58.974 58.974 57.393 1.581 RESID 44 (S): CB 63.082 63.082 63.577 -0.495 RESID 44 (S): H 7.054 7.054 7.762 -0.708 RESID 45 (E): N 124.801 124.801 122.499 2.302 RESID 45 (E): HA 3.977 3.977 4.095 -0.118 RESID 45 (E): C 178.079 178.079 177.150 0.929 RESID 45 (E): CA 57.806 57.806 57.657 0.149 RESID 45 (E): CB 28.496 28.496 29.193 -0.697 RESID 45 (E): H 7.027 7.027 7.300 -0.273 RESID 46 (G): N 114.559 114.559 111.924 2.635 RESID 46 (G): C 174.011 174.011 173.437 0.574 RESID 46 (G): CA 45.344 45.344 44.627 0.718 RESID 46 (G): H 9.209 9.209 8.803 0.406 RESID 47 (A): N 119.177 119.177 122.838 -3.661 RESID 47 (A): HA 4.387 4.387 4.032 0.355 RESID 47 (A): C 178.055 178.055 175.953 2.102 RESID 47 (A): CA 52.373 52.373 53.007 -0.634 RESID 47 (A): CB 18.556 18.556 18.822 -0.266 RESID 47 (A): H 7.377 7.377 7.767 -0.390 RESID 48 (T): N 109.408 109.408 111.953 -2.545 RESID 48 (T): HA 4.336 4.336 4.761 -0.425 RESID 48 (T): CA 59.560 59.560 59.380 0.180 RESID 48 (T): CB 66.221 66.221 70.154 -3.933 RESID 48 (T): H 8.681 8.681 8.169 0.512 RESID 49 (P): C 176.690 176.690 175.801 0.889 RESID 50 (Q): N 117.614 117.614 118.444 -0.830 RESID 50 (Q): HA 4.214 4.214 4.222 -0.008 RESID 50 (Q): C 178.749 178.749 175.978 2.771 RESID 50 (Q): CA 58.705 58.705 57.644 1.061 RESID 50 (Q): CB 28.410 28.410 29.155 -0.745 RESID 50 (Q): H 8.129 8.129 8.277 -0.148 RESID 51 (D): N 119.604 119.604 122.026 -2.422 RESID 51 (D): HA 4.308 4.308 4.316 -0.008 RESID 51 (D): C 178.203 178.203 178.033 0.170 RESID 51 (D): CA 57.806 57.806 57.363 0.443 RESID 51 (D): CB 42.573 42.573 40.255 2.318 RESID 51 (D): H 7.833 7.833 8.399 -0.566 RESID 52 (L): N 119.802 119.802 119.121 0.681 RESID 52 (L): HA 4.255 4.255 3.927 0.328 RESID 52 (L): C 178.898 178.898 178.998 -0.100 RESID 52 (L): CA 57.220 57.220 58.164 -0.944 RESID 52 (L): CB 41.987 41.987 41.946 0.041 RESID 52 (L): H 8.414 8.414 7.588 0.826 RESID 53 (N): N 117.846 117.846 115.140 2.706 RESID 53 (N): HA 4.650 4.650 4.599 0.051 RESID 53 (N): C 178.030 178.030 177.557 0.473 RESID 53 (N): CA 57.001 57.001 55.870 1.131 RESID 53 (N): CB 37.143 37.143 37.959 -0.816 RESID 53 (N): H 8.406 8.406 7.662 0.744 RESID 54 (T): N 119.604 119.604 118.147 1.457 RESID 54 (T): HA 4.123 4.123 4.023 0.100 RESID 54 (T): C 178.055 178.055 176.639 1.416 RESID 54 (T): CA 66.825 66.825 66.554 0.271 RESID 54 (T): CB 68.387 68.387 68.494 -0.107 RESID 54 (T): H 8.397 8.397 8.392 0.005 RESID 55 (M): N 121.361 121.361 119.287 2.074 RESID 55 (M): HA 4.042 4.042 4.078 -0.036 RESID 55 (M): CA 60.146 60.146 57.355 2.791 RESID 55 (M): CB 32.599 32.599 31.521 1.078 RESID 55 (M): H 8.320 8.320 8.093 0.227 RESID 56 (L): N 120.658 120.658 116.297 4.361 RESID 56 (L): HA 4.403 4.403 4.419 -0.016 RESID 56 (L): C 178.948 178.948 179.514 -0.566 RESID 56 (L): CA 58.231 58.231 56.886 1.345 RESID 56 (L): CB 41.244 41.244 41.916 -0.672 RESID 56 (L): H 8.422 8.422 7.307 1.115 RESID 57 (N): N 115.427 115.427 116.756 -1.329 RESID 57 (N): HA 4.567 4.567 4.593 -0.026 RESID 57 (N): C 176.814 176.814 177.259 -0.445 RESID 57 (N): CA 55.009 55.009 56.127 -1.118 RESID 57 (N): CB 38.022 38.022 38.572 -0.550 RESID 57 (N): H 8.496 8.496 8.280 0.216 RESID 58 (T): N 111.517 111.517 114.792 -3.275 RESID 58 (T): HA 4.149 4.149 4.454 -0.305 RESID 58 (T): C 174.358 174.358 174.955 -0.597 RESID 58 (T): CA 64.381 64.381 61.971 2.410 RESID 58 (T): CB 68.775 68.775 68.391 0.384 RESID 58 (T): H 7.516 7.516 8.057 -0.541 RESID 59 (V): N 119.955 119.955 120.156 -0.201 RESID 59 (V): HA 3.893 3.893 4.260 -0.367 RESID 59 (V): C 175.822 175.822 176.195 -0.373 RESID 59 (V): CA 62.624 62.624 61.848 0.776 RESID 59 (V): CB 30.993 30.993 32.102 -1.109 RESID 59 (V): H 7.291 7.291 7.757 -0.466 RESID 60 (G): N 114.330 114.330 107.032 7.298 RESID 60 (G): CA 44.910 44.910 45.150 -0.240 RESID 60 (G): H 8.318 8.318 7.357 0.961 RESID 61 (G): N 108.705 108.705 109.835 -1.130 RESID 61 (G): C 174.706 174.706 174.063 0.643 RESID 61 (G): CA 45.496 45.496 44.778 0.718 RESID 61 (G): H 8.290 8.290 8.133 0.157 RESID 62 (H): N 118.549 118.549 118.158 0.391 RESID 62 (H): HA 4.636 4.636 4.529 0.107 RESID 62 (H): C 175.078 175.078 175.699 -0.621 RESID 62 (H): CA 55.302 55.302 53.586 1.716 RESID 62 (H): CB 28.064 28.064 27.313 0.751 RESID 62 (H): H 8.147 8.147 8.186 -0.039 RESID 63 (Q): N 119.604 119.604 124.776 -5.172 RESID 63 (Q): HA 4.184 4.184 3.942 0.242 RESID 63 (Q): C 178.352 178.352 177.030 1.322 RESID 63 (Q): CA 59.642 59.642 59.177 0.465 RESID 63 (Q): CB 28.098 28.098 27.984 0.114 RESID 63 (Q): H 8.405 8.405 8.351 0.054 RESID 64 (A): N 121.364 121.364 122.558 -1.194 RESID 64 (A): HA 4.097 4.097 4.016 0.081 RESID 64 (A): C 180.486 180.486 179.326 1.160 RESID 64 (A): CA 54.716 54.716 54.559 0.157 RESID 64 (A): CB 17.813 17.813 17.676 0.137 RESID 64 (A): H 8.690 8.690 8.394 0.296 RESID 65 (A): N 121.676 121.676 121.196 0.480 RESID 65 (A): HA 3.938 3.938 3.770 0.168 RESID 65 (A): C 179.196 179.196 179.346 -0.150 RESID 65 (A): CA 54.288 54.288 54.363 -0.075 RESID 65 (A): CB 18.399 18.399 17.729 0.670 RESID 65 (A): H 7.954 7.954 7.414 0.540 RESID 66 (M): N 116.791 116.791 118.395 -1.604 RESID 66 (M): HA 4.277 4.277 3.852 0.425 RESID 66 (M): C 178.278 178.278 178.522 -0.244 RESID 66 (M): CA 55.894 55.894 59.812 -3.918 RESID 66 (M): CB 30.284 30.284 32.737 -2.453 RESID 66 (M): H 8.238 8.238 8.269 -0.031 RESID 67 (Q): N 119.955 119.955 118.278 1.677 RESID 67 (Q): HA 4.053 4.053 3.930 0.123 RESID 67 (Q): C 179.369 179.369 178.831 0.538 RESID 67 (Q): CA 58.705 58.705 59.087 -0.381 RESID 67 (Q): CB 27.473 27.473 28.494 -1.021 RESID 67 (Q): H 8.395 8.395 8.511 -0.116 RESID 68 (M): N 119.955 119.955 117.760 2.195 RESID 68 (M): HA 4.198 4.198 4.112 0.086 RESID 68 (M): CA 58.393 58.393 58.334 0.059 RESID 68 (M): CB 31.443 31.443 32.203 -0.760 RESID 68 (M): H 7.684 7.684 7.785 -0.101 RESID 69 (L): N 122.926 122.926 122.675 0.251 RESID 69 (L): HA 3.820 3.820 4.022 -0.202 RESID 69 (L): C 178.303 178.303 178.190 0.113 RESID 69 (L): CA 58.817 58.817 58.395 0.422 RESID 69 (L): CB 41.244 41.244 41.145 0.099 RESID 69 (L): H 8.385 8.385 8.211 0.174 RESID 70 (K): N 118.900 118.900 118.193 0.707 RESID 70 (K): HA 3.968 3.968 3.928 0.040 RESID 70 (K): C 178.303 178.303 179.540 -1.237 RESID 70 (K): CA 59.402 59.402 58.963 0.439 RESID 70 (K): CB 31.871 31.871 31.336 0.535 RESID 70 (K): H 8.408 8.408 8.174 0.234 RESID 71 (E): N 118.549 118.549 119.500 -0.951 RESID 71 (E): HA 4.075 4.075 4.108 -0.033 RESID 71 (E): C 179.344 179.344 178.977 0.367 RESID 71 (E): CA 59.110 59.110 59.628 -0.518 RESID 71 (E): CB 28.357 28.357 29.550 -1.193 RESID 71 (E): H 8.146 8.146 7.993 0.153 RESID 72 (T): N 117.494 117.494 116.182 1.312 RESID 72 (T): HA 4.019 4.019 4.125 -0.106 RESID 72 (T): C 176.789 176.789 176.475 0.314 RESID 72 (T): CA 66.589 66.589 66.731 -0.142 RESID 72 (T): CB 69.068 69.068 68.692 0.376 RESID 72 (T): H 7.792 7.792 8.029 -0.237 RESID 73 (I): N 121.364 121.364 121.099 0.265 RESID 73 (I): HA 3.542 3.542 3.334 0.208 RESID 73 (I): C 176.938 176.938 177.321 -0.383 RESID 73 (I): CA 61.390 61.390 64.800 -3.410 RESID 73 (I): CB 37.143 37.143 37.106 0.037 RESID 73 (I): H 8.314 8.314 8.198 0.116 RESID 74 (N): N 115.739 115.739 118.740 -3.001 RESID 74 (N): HA 4.052 4.052 4.367 -0.315 RESID 74 (N): C 178.253 178.253 177.555 0.698 RESID 74 (N): CA 56.631 56.631 57.173 -0.542 RESID 74 (N): CB 37.802 37.802 38.843 -1.040 RESID 74 (N): H 8.521 8.521 8.268 0.253 RESID 75 (E): N 121.972 121.972 119.578 2.394 RESID 75 (E): HA 4.088 4.088 4.040 0.048 RESID 75 (E): C 178.724 178.724 178.671 0.053 RESID 75 (E): CA 59.110 59.110 59.471 -0.361 RESID 75 (E): CB 28.586 28.586 29.210 -0.624 RESID 75 (E): H 7.860 7.860 8.237 -0.377 RESID 76 (E): N 121.051 121.051 120.148 0.903 RESID 76 (E): HA 4.504 4.504 4.199 0.305 RESID 76 (E): C 178.600 178.600 178.830 -0.230 RESID 76 (E): CA 57.806 57.806 58.990 -1.184 RESID 76 (E): CB 30.272 30.272 28.780 1.492 RESID 76 (E): H 8.291 8.291 7.785 0.506 RESID 77 (A): N 122.614 122.614 121.935 0.679 RESID 77 (A): HA 3.822 3.822 4.127 -0.305 RESID 77 (A): C 178.724 178.724 179.279 -0.555 RESID 77 (A): CA 53.702 53.702 55.041 -1.339 RESID 77 (A): CB 16.799 16.799 18.388 -1.589 RESID 77 (A): H 8.253 8.253 7.974 0.279 RESID 78 (A): N 118.900 118.900 121.515 -2.615 RESID 78 (A): HA 4.275 4.275 4.018 0.257 RESID 78 (A): C 180.585 180.585 179.782 0.803 RESID 78 (A): CA 53.838 53.838 55.229 -1.391 RESID 78 (A): CB 18.556 18.556 18.327 0.229 RESID 78 (A): H 7.579 7.579 8.132 -0.553 RESID 79 (E): N 122.416 122.416 118.220 4.196 RESID 79 (E): HA 4.119 4.119 4.011 0.108 RESID 79 (E): C 176.268 176.268 178.578 -2.310 RESID 79 (E): CA 58.524 58.524 58.762 -0.238 RESID 79 (E): CB 28.650 28.650 29.140 -0.490 RESID 79 (E): H 7.879 7.879 8.059 -0.180 RESID 80 (W): N 122.416 122.416 123.117 -0.701 RESID 80 (W): HA 4.184 4.184 4.347 -0.163 RESID 80 (W): C 179.517 179.517 177.754 1.763 RESID 80 (W): CA 61.160 61.160 60.002 1.158 RESID 80 (W): H 8.279 8.279 8.147 0.132 RESID 81 (D): N 119.489 119.489 118.807 0.682 RESID 81 (D): HA 4.385 4.385 3.697 0.688 RESID 81 (D): C 178.774 178.774 176.755 2.019 RESID 81 (D): CA 57.059 57.059 56.688 0.371 RESID 81 (D): CB 40.230 40.230 40.686 -0.456 RESID 81 (D): H 8.140 8.140 8.178 -0.038 RESID 82 (R): N 119.252 119.252 118.398 0.854 RESID 82 (R): HA 3.986 3.986 4.013 -0.027 RESID 82 (R): C 178.005 178.005 178.121 -0.116 RESID 82 (R): CA 58.817 58.817 57.983 0.834 RESID 82 (R): CB 30.407 30.407 30.048 0.359 RESID 82 (R): H 7.836 7.836 7.159 0.677 RESID 83 (L): N 118.239 118.239 118.141 0.098 RESID 83 (L): HA 3.903 3.903 4.113 -0.210 RESID 83 (L): C 175.723 175.723 177.885 -2.162 RESID 83 (L): CA 55.461 55.461 56.726 -1.265 RESID 83 (L): CB 42.122 42.122 42.279 -0.157 RESID 83 (L): H 7.548 7.548 7.678 -0.130 RESID 84 (H): N 117.143 117.143 116.306 0.837 RESID 84 (H): HA 4.717 4.717 4.552 0.165 RESID 84 (H): CA 52.666 52.666 53.248 -0.582 RESID 84 (H): CB 26.737 26.737 29.790 -3.053 RESID 84 (H): H 7.790 7.790 7.371 0.419 RESID 85 (P): HA 4.484 4.484 4.208 0.276 RESID 85 (P): C 177.385 177.385 176.138 1.247 RESID 85 (P): CA 63.082 63.082 64.135 -1.053 RESID 85 (P): CB 31.427 31.427 32.495 -1.068 RESID 86 (V): N 120.114 120.114 113.658 6.456 RESID 86 (V): HA 3.979 3.979 4.489 -0.510 RESID 86 (V): C 176.194 176.194 175.056 1.138 RESID 86 (V): CA 61.745 61.745 58.908 2.837 RESID 86 (V): CB 32.164 32.164 33.417 -1.253 RESID 86 (V): H 8.153 8.153 7.640 0.513 RESID 87 (H): N 124.489 124.489 123.227 1.262 RESID 87 (H): HA 4.584 4.584 4.377 0.207 RESID 87 (H): C 174.110 174.110 175.026 -0.916 RESID 87 (H): CA 55.009 55.009 56.404 -1.395 RESID 87 (H): CB 28.357 28.357 29.206 -0.848 RESID 87 (H): H 8.904 8.904 8.923 -0.019 RESID 88 (A): N 126.988 126.988 128.015 -1.027 RESID 88 (A): HA 4.302 4.302 4.110 0.192 RESID 88 (A): C 177.360 177.360 176.798 0.562 RESID 88 (A): CA 51.202 51.202 53.016 -1.814 RESID 88 (A): CB 18.399 18.399 18.571 -0.172 RESID 88 (A): H 8.474 8.474 8.307 0.167 RESID 89 (G): N 108.584 108.584 111.469 -2.885 RESID 89 (G): CA 44.323 44.323 44.111 0.212 RESID 89 (G): H 8.023 8.023 7.756 0.267 RESID 90 (P): HA 4.491 4.491 4.614 -0.123 RESID 90 (P): C 176.616 176.616 176.510 0.106 RESID 90 (P): CA 62.917 62.917 62.529 0.388 RESID 90 (P): CB 32.164 32.164 32.484 -0.320 RESID 91 (I): N 121.361 121.361 117.356 4.005 RESID 91 (I): HA 4.163 4.163 4.550 -0.387 RESID 91 (I): C 175.624 175.624 175.659 -0.035 RESID 91 (I): CA 59.402 59.402 59.499 -0.097 RESID 91 (I): CB 38.608 38.608 39.580 -0.972 RESID 91 (I): H 8.171 8.171 8.264 -0.093 RESID 92 (A): N 130.113 130.113 124.756 5.357 RESID 92 (A): HA 4.451 4.451 4.878 -0.427 RESID 92 (A): CA 50.773 50.773 49.744 1.029 RESID 92 (A): CB 16.349 16.349 18.445 -2.096 RESID 92 (A): H 8.306 8.306 8.770 -0.464 RESID 93 (P): HA 4.366 4.366 4.304 0.062 RESID 93 (P): C 178.055 178.055 177.257 0.798 RESID 93 (P): CA 63.503 63.503 63.815 -0.312 RESID 93 (P): CB 30.407 30.407 30.800 -0.393 RESID 94 (G): N 111.052 111.052 113.459 -2.407 RESID 94 (G): C 174.036 174.036 174.166 -0.130 RESID 94 (G): CA 45.051 45.051 44.557 0.494 RESID 94 (G): H 8.653 8.653 8.800 -0.147 RESID 95 (Q): N 119.177 119.177 119.382 -0.205 RESID 95 (Q): HA 4.484 4.484 4.603 -0.119 RESID 95 (Q): C 175.003 175.003 176.034 -1.031 RESID 95 (Q): CA 54.289 54.289 55.071 -0.782 RESID 95 (Q): CB 27.929 27.929 30.030 -2.101 RESID 95 (Q): H 7.775 7.775 7.846 -0.071 RESID 96 (M): N 120.427 120.427 119.691 0.736 RESID 96 (M): HA 4.368 4.368 4.302 0.066 RESID 96 (M): C 175.946 175.946 176.111 -0.165 RESID 96 (M): CA 54.289 54.289 55.760 -1.471 RESID 96 (M): CB 34.372 34.372 32.329 2.043 RESID 96 (M): H 8.408 8.408 8.583 -0.175 RESID 97 (R): N 122.926 122.926 119.880 3.046 RESID 97 (R): HA 4.456 4.456 4.405 0.051 RESID 97 (R): C 174.706 174.706 174.873 -0.167 RESID 97 (R): CA 54.645 54.645 55.019 -0.374 RESID 97 (R): CB 30.272 30.272 31.505 -1.233 RESID 97 (R): H 8.694 8.694 7.984 0.710 RESID 98 (E): N 123.119 123.119 119.714 3.405 RESID 98 (E): HA 4.336 4.336 4.763 -0.427 RESID 98 (E): CA 53.838 53.838 52.661 1.177 RESID 98 (E): CB 29.082 29.082 30.362 -1.280 RESID 98 (E): H 8.695 8.695 8.563 0.132 RESID 99 (P): HA 4.190 4.190 4.522 -0.332 RESID 99 (P): C 177.186 177.186 175.596 1.590 RESID 99 (P): CA 62.489 62.489 62.524 -0.035 RESID 99 (P): CB 33.772 33.772 33.141 0.631 RESID 100 (R): N 121.713 121.713 117.799 3.914 RESID 100 (R): HA 4.725 4.725 4.631 0.094 RESID 100 (R): CA 52.959 52.959 54.817 -1.858 RESID 100 (R): CB 28.514 28.514 32.910 -4.396 RESID 100 (R): H 9.784 9.784 8.026 1.758 RESID 101 (G): N 117.130 117.130 107.817 9.313 RESID 101 (G): C 175.896 175.896 175.985 -0.089 RESID 101 (G): CA 48.427 48.427 47.495 0.932 RESID 101 (G): H 7.330 7.330 9.298 -1.968 RESID 102 (S): N 114.490 114.490 113.388 1.102 RESID 102 (S): HA 4.117 4.117 4.232 -0.115 RESID 102 (S): C 176.715 176.715 175.483 1.232 RESID 102 (S): CA 60.867 60.867 61.149 -0.282 RESID 102 (S): CB 62.489 62.489 63.346 -0.857 RESID 102 (S): H 9.209 9.209 8.277 0.932 RESID 103 (D): N 122.768 122.768 121.324 1.444 RESID 103 (D): HA 4.351 4.351 4.555 -0.204 RESID 103 (D): C 179.667 179.667 178.721 0.946 RESID 103 (D): CA 56.634 56.634 56.861 -0.227 RESID 103 (D): CB 35.530 35.530 41.196 -5.666 RESID 103 (D): H 7.060 7.060 7.745 -0.685 RESID 104 (I): N 124.176 124.176 119.766 4.410 RESID 104 (I): HA 2.989 2.989 3.715 -0.726 RESID 104 (I): C 172.498 172.498 176.423 -3.925 RESID 104 (I): CA 63.439 63.439 64.416 -0.977 RESID 104 (I): CB 39.544 39.544 37.857 1.687 RESID 104 (I): H 7.218 7.218 8.045 -0.827 RESID 105 (A): N 111.869 111.869 118.262 -6.393 RESID 105 (A): HA 2.258 2.258 4.435 -2.177 RESID 105 (A): C 177.112 177.112 177.724 -0.612 RESID 105 (A): CA 49.599 49.599 52.531 -2.932 RESID 105 (A): CB 17.227 17.227 19.538 -2.311 RESID 105 (A): H 6.879 6.879 7.517 -0.638 RESID 106 (G): N 101.366 101.366 105.907 -4.541 RESID 106 (G): C 173.614 173.614 174.699 -1.085 RESID 106 (G): H 6.865 6.865 7.968 -1.103 RESID 107 (T): N 112.924 112.924 115.834 -2.910 RESID 107 (T): HA 4.634 4.634 4.238 0.396 RESID 107 (T): C 176.913 176.913 175.589 1.324 RESID 107 (T): CA 63.210 63.210 64.653 -1.443 RESID 107 (T): CB 69.360 69.360 69.249 0.111 RESID 107 (T): H 8.137 8.137 8.164 -0.027 RESID 108 (T): N 105.428 105.428 115.552 -10.124 RESID 108 (T): HA 4.549 4.549 4.520 0.029 RESID 108 (T): C 173.068 173.068 173.281 -0.213 RESID 108 (T): CA 60.574 60.574 61.827 -1.253 RESID 108 (T): CB 68.775 68.775 69.668 -0.893 RESID 108 (T): H 7.045 7.045 8.148 -1.103 RESID 109 (S): N 111.365 111.365 118.328 -6.963 RESID 109 (S): HA 5.165 5.165 4.446 0.719 RESID 109 (S): C 173.962 173.962 174.011 -0.049 RESID 109 (S): CA 53.252 53.252 58.828 -5.576 RESID 109 (S): CB 66.139 66.139 64.071 2.068 RESID 109 (S): H 7.040 7.040 8.137 -1.097 RESID 110 (T): N 112.221 112.221 116.829 -4.608 RESID 110 (T): HA 4.592 4.592 4.588 0.004 RESID 110 (T): C 175.698 175.698 175.451 0.247 RESID 110 (T): CA 59.110 59.110 61.169 -2.059 RESID 110 (T): CB 70.104 70.104 71.017 -0.913 RESID 110 (T): H 8.663 8.663 8.120 0.543 RESID 111 (L): N 121.676 121.676 125.520 -3.844 RESID 111 (L): HA 4.009 4.009 3.881 0.128 RESID 111 (L): C 177.881 177.881 177.867 0.014 RESID 111 (L): CA 57.938 57.938 58.059 -0.121 RESID 111 (L): CB 40.591 40.591 41.501 -0.910 RESID 111 (L): H 8.697 8.697 8.631 0.066 RESID 112 (Q): N 114.490 114.490 116.781 -2.291 RESID 112 (Q): HA 3.853 3.853 3.910 -0.057 RESID 112 (Q): C 179.394 179.394 178.100 1.294 RESID 112 (Q): CA 59.565 59.565 59.061 0.504 RESID 112 (Q): CB 27.910 27.910 27.405 0.505 RESID 112 (Q): H 8.089 8.089 8.648 -0.559 RESID 113 (E): N 119.877 119.877 120.668 -0.791 RESID 113 (E): HA 3.323 3.323 3.976 -0.653 RESID 113 (E): C 177.059 177.059 179.016 -1.957 RESID 113 (E): H 7.680 7.680 8.295 -0.615 RESID 114 (Q): N 116.439 116.439 119.039 -2.600 RESID 114 (Q): HA 4.207 4.207 4.001 0.206 RESID 114 (Q): C 178.749 178.749 178.426 0.323 RESID 114 (Q): CA 58.974 58.974 59.428 -0.454 RESID 114 (Q): CB 29.528 29.528 28.847 0.681 RESID 114 (Q): H 7.804 7.804 8.392 -0.588 RESID 115 (I): N 117.302 117.302 119.271 -1.969 RESID 115 (I): HA 3.919 3.919 3.770 0.149 RESID 115 (I): C 179.468 179.468 178.290 1.178 RESID 115 (I): CA 62.489 62.489 64.111 -1.622 RESID 115 (I): CB 37.729 37.729 37.083 0.646 RESID 115 (I): H 8.498 8.498 8.525 -0.027 RESID 116 (G): N 119.604 119.604 107.549 12.055 RESID 116 (G): C 175.946 175.946 175.563 0.383 RESID 116 (G): CA 48.430 48.430 46.874 1.556 RESID 116 (G): H 8.169 8.169 8.084 0.085 RESID 117 (W): N 121.361 121.361 123.308 -1.947 RESID 117 (W): HA 4.435 4.435 4.505 -0.070 RESID 117 (W): C 178.848 178.848 178.415 0.433 RESID 117 (W): CA 62.496 62.496 59.463 3.033 RESID 117 (W): CB 27.323 27.323 29.802 -2.479 RESID 117 (W): H 8.273 8.273 7.916 0.357 RESID 118 (M): N 116.439 116.439 119.350 -2.911 RESID 118 (M): HA 4.051 4.051 4.000 0.051 RESID 118 (M): C 177.286 177.286 177.747 -0.461 RESID 118 (M): CA 59.565 59.565 58.956 0.609 RESID 118 (M): CB 29.668 29.668 32.461 -2.793 RESID 118 (M): H 8.514 8.514 8.257 0.257 RESID 119 (T): N 103.866 103.866 111.649 -7.783 RESID 119 (T): HA 4.616 4.616 4.252 0.364 RESID 119 (T): C 173.565 173.565 174.618 -1.053 RESID 119 (T): CA 60.574 60.574 62.986 -2.412 RESID 119 (T): CB 69.946 69.946 69.233 0.714 RESID 119 (T): H 7.817 7.817 7.949 -0.132 RESID 120 (H): N 123.205 123.205 118.731 4.474 RESID 120 (H): HA 4.285 4.285 4.784 -0.499 RESID 120 (H): C 171.878 171.878 174.038 -2.160 RESID 120 (H): CA 56.634 56.634 53.785 2.849 RESID 120 (H): H 7.052 7.052 7.616 -0.564 RESID 121 (N): N 119.955 119.955 121.228 -1.273 RESID 121 (N): HA 5.079 5.079 4.796 0.283 RESID 121 (N): CA 48.859 48.859 51.515 -2.656 RESID 121 (N): CB 39.193 39.193 38.234 0.959 RESID 121 (N): H 7.538 7.538 8.436 -0.898 RESID 122 (P): CB 33.096 33.096 30.840 2.256 RESID 123 (P): HA 4.539 4.539 4.338 0.201 RESID 123 (P): C 176.070 176.070 175.502 0.568 RESID 123 (P): CA 63.668 63.668 63.270 0.398 RESID 123 (P): CB 31.427 31.427 30.850 0.577 RESID 124 (I): N 122.416 122.416 124.451 -2.035 RESID 124 (I): HA 4.185 4.185 4.360 -0.175 RESID 124 (I): CA 59.110 59.110 57.641 1.470 RESID 124 (I): CB 39.193 39.193 37.993 1.200 RESID 124 (I): H 8.276 8.276 7.341 0.935 RESID 125 (P): HA 4.335 4.335 4.448 -0.113 RESID 125 (P): C 176.614 176.614 177.515 -0.901 RESID 125 (P): CA 61.910 61.910 62.297 -0.387 RESID 125 (P): CB 34.358 34.358 32.072 2.286 RESID 126 (V): N 115.115 115.115 120.472 -5.357 RESID 126 (V): HA 3.492 3.492 4.134 -0.642 RESID 126 (V): C 176.393 176.393 176.882 -0.489 RESID 126 (V): CA 64.246 64.246 63.410 0.836 RESID 126 (V): CB 29.668 29.668 31.474 -1.806 RESID 126 (V): H 8.987 8.987 8.452 0.535 RESID 127 (G): N 106.990 106.990 108.521 -1.531 RESID 127 (G): CA 46.516 46.516 46.805 -0.289 RESID 127 (G): H 7.916 7.916 8.582 -0.666 RESID 128 (E): N 121.676 121.676 121.193 0.483 RESID 128 (E): HA 4.002 4.002 3.928 0.074 RESID 128 (E): C 179.444 179.444 178.136 1.308 RESID 128 (E): CA 58.817 58.817 59.202 -0.385 RESID 128 (E): CB 29.082 29.082 29.010 0.072 RESID 128 (E): H 7.403 7.403 8.583 -1.180 RESID 129 (I): N 121.010 121.010 115.763 5.247 RESID 129 (I): HA 3.188 3.188 3.432 -0.244 RESID 129 (I): C 175.971 175.971 177.313 -1.342 RESID 129 (I): CA 65.846 65.846 63.890 1.956 RESID 129 (I): CB 39.058 39.058 37.206 1.852 RESID 129 (I): H 8.152 8.152 7.274 0.878 RESID 130 (Y): N 116.364 116.364 122.450 -6.086 RESID 130 (Y): HA 3.623 3.623 4.223 -0.600 RESID 130 (Y): C 178.526 178.526 177.520 1.006 RESID 130 (Y): H 7.470 7.470 7.516 -0.046 RESID 131 (K): N 116.791 116.791 118.919 -2.128 RESID 131 (K): HA 3.678 3.678 3.992 -0.314 RESID 131 (K): C 177.608 177.608 178.590 -0.982 RESID 131 (K): CA 60.731 60.731 59.283 1.448 RESID 131 (K): CB 31.871 31.871 31.796 0.075 RESID 131 (K): H 7.896 7.896 8.735 -0.839 RESID 132 (R): N 117.302 117.302 120.954 -3.652 RESID 132 (R): HA 4.102 4.102 3.962 0.140 RESID 132 (R): CA 58.388 58.388 59.605 -1.217 RESID 132 (R): CB 28.943 28.943 29.937 -0.994 RESID 132 (R): H 7.443 7.443 7.580 -0.137 RESID 133 (W): N 121.361 121.361 118.231 3.130 RESID 133 (W): HA 4.670 4.670 4.585 0.085 RESID 133 (W): C 178.129 178.129 178.976 -0.847 RESID 133 (W): CA 59.110 59.110 59.222 -0.112 RESID 133 (W): CB 27.929 27.929 28.851 -0.922 RESID 133 (W): H 8.062 8.062 7.883 0.179 RESID 134 (I): N 119.252 119.252 119.999 -0.747 RESID 134 (I): HA 3.542 3.542 3.534 0.008 RESID 134 (I): C 178.129 178.129 178.054 0.075 RESID 134 (I): CA 65.553 65.553 65.888 -0.335 RESID 134 (I): CB 37.875 37.875 37.730 0.145 RESID 134 (I): H 8.416 8.416 8.049 0.367 RESID 135 (I): N 121.051 121.051 119.717 1.334 RESID 135 (I): HA 3.471 3.471 3.825 -0.354 RESID 135 (I): C 178.625 178.625 178.300 0.325 RESID 135 (I): CA 65.418 65.418 63.316 2.102 RESID 135 (I): CB 38.472 38.472 36.786 1.686 RESID 135 (I): H 8.681 8.681 8.248 0.433 RESID 136 (L): N 121.715 121.715 121.499 0.216 RESID 136 (L): HA 4.254 4.254 3.952 0.302 RESID 136 (L): C 180.560 180.560 179.051 1.509 RESID 136 (L): CA 58.817 58.817 59.180 -0.363 RESID 136 (L): CB 41.244 41.244 41.766 -0.521 RESID 136 (L): H 8.291 8.291 8.394 -0.103 RESID 137 (G): N 107.650 107.650 106.261 1.389 RESID 137 (G): C 175.351 175.351 175.750 -0.399 RESID 137 (G): CA 44.916 44.916 47.131 -2.215 RESID 137 (G): H 8.020 8.020 8.209 -0.189 RESID 138 (L): N 121.051 121.051 123.152 -2.101 RESID 138 (L): HA 3.936 3.936 3.899 0.037 RESID 138 (L): C 178.699 178.699 178.424 0.275 RESID 138 (L): CA 58.974 58.974 57.723 1.251 RESID 138 (L): CB 41.355 41.355 41.791 -0.436 RESID 138 (L): H 9.388 9.388 7.934 1.454 RESID 139 (N): N 115.739 115.739 116.790 -1.051 RESID 139 (N): HA 4.372 4.372 4.340 0.032 RESID 139 (N): C 177.583 177.583 177.349 0.234 RESID 139 (N): CA 57.645 57.645 56.120 1.525 RESID 139 (N): CB 38.388 38.388 38.288 0.100 RESID 139 (N): H 8.476 8.476 8.430 0.046 RESID 140 (K): N 119.252 119.252 120.913 -1.661 RESID 140 (K): HA 4.096 4.096 4.051 0.045 RESID 140 (K): C 177.558 177.558 178.899 -1.341 RESID 140 (K): CA 59.565 59.565 59.322 0.243 RESID 140 (K): CB 32.599 32.599 32.351 0.248 RESID 140 (K): H 7.523 7.523 7.499 0.024 RESID 141 (I): N 120.307 120.307 120.442 -0.135 RESID 141 (I): HA 3.753 3.753 3.544 0.209 RESID 141 (I): C 178.055 178.055 177.794 0.261 RESID 141 (I): CA 65.854 65.854 65.175 0.679 RESID 141 (I): CB 37.887 37.887 37.774 0.113 RESID 141 (I): H 7.690 7.690 8.339 -0.649 RESID 142 (V): N 118.900 118.900 119.082 -0.182 RESID 142 (V): HA 3.964 3.964 2.901 1.063 RESID 142 (V): C 178.179 178.179 177.268 0.911 RESID 142 (V): CA 64.862 64.862 65.751 -0.889 RESID 142 (V): CB 31.579 31.579 31.325 0.254 RESID 142 (V): H 8.565 8.565 7.877 0.688 RESID 143 (R): N 117.846 117.846 118.878 -1.032 RESID 143 (R): HA 4.133 4.133 4.213 -0.080 RESID 143 (R): C 178.699 178.699 179.454 -0.755 RESID 143 (R): CA 58.393 58.393 58.493 -0.100 RESID 143 (R): H 7.442 7.442 7.663 -0.221 RESID 144 (M): N 117.846 117.846 120.169 -2.323 RESID 144 (M): HA 4.177 4.177 4.066 0.111 RESID 144 (M): C 176.715 176.715 177.113 -0.398 RESID 144 (M): CA 57.059 57.059 58.813 -1.754 RESID 144 (M): CB 32.599 32.599 32.657 -0.059 RESID 144 (M): H 7.772 7.772 7.551 0.221 RESID 145 (Y): N 116.989 116.989 111.950 5.039 RESID 145 (Y): HA 4.567 4.567 4.787 -0.220 RESID 145 (Y): C 175.673 175.673 175.050 0.623 RESID 145 (Y): CA 57.806 57.806 55.592 2.214 RESID 145 (Y): CB 38.461 38.461 37.830 0.631 RESID 145 (Y): H 7.903 7.903 6.998 0.905 RESID 146 (S): N 117.315 117.315 116.461 0.854 RESID 146 (S): HA 4.753 4.753 5.012 -0.259 RESID 146 (S): CA 55.888 55.888 54.673 1.215 RESID 146 (S): CB 63.503 63.503 63.667 -0.164 RESID 146 (S): H 7.782 7.782 7.503 0.279 RESID 147 (P): HA 4.112 4.112 4.445 -0.333 RESID 147 (P): C 177.360 177.360 177.903 -0.543 RESID 147 (P): CA 62.489 62.489 64.080 -1.591 RESID 147 (P): CB 31.142 31.142 31.819 -0.677 RESID 148 (T): N 114.330 114.330 108.699 5.631 RESID 148 (T): HA 4.215 4.215 4.295 -0.080 RESID 148 (T): C 174.234 174.234 176.595 -2.361 RESID 148 (T): CA 61.910 61.910 62.773 -0.863 RESID 148 (T): CB 68.944 68.944 67.974 0.970 RESID 148 (T): H 8.090 8.090 7.983 0.107 RESID 149 (S): N 116.989 116.989 118.952 -1.963 RESID 149 (S): HA 4.455 4.455 4.138 0.317 RESID 149 (S): C 178.575 178.575 176.045 2.530 RESID 149 (S): CA 57.499 57.499 62.346 -4.847 RESID 149 (S): CB 64.089 64.089 62.834 1.255 RESID 149 (S): H 8.250 8.250 7.774 0.476 RESID 150 (I): N 122.301 122.301 121.386 0.915 RESID 150 (I): HA 4.074 4.074 3.755 0.319 RESID 150 (I): C 178.451 178.451 177.649 0.802 RESID 150 (I): CA 60.867 60.867 63.977 -3.110 RESID 150 (I): CB 40.220 40.220 37.184 3.036 RESID 150 (I): H 7.877 7.877 7.549 0.328 RESID 151 (L): N 118.864 118.864 118.626 0.238 RESID 151 (L): HA 3.853 3.853 4.166 -0.313 RESID 151 (L): C 177.608 177.608 177.826 -0.218 RESID 151 (L): CA 57.217 57.217 57.722 -0.505 RESID 151 (L): CB 40.788 40.788 41.353 -0.565 RESID 151 (L): H 7.544 7.544 8.064 -0.520 RESID 152 (D): N 115.736 115.736 119.178 -3.442 RESID 152 (D): HA 4.624 4.624 4.497 0.127 RESID 152 (D): C 175.772 175.772 176.506 -0.734 RESID 152 (D): CA 53.252 53.252 55.662 -2.410 RESID 152 (D): CB 40.410 40.410 41.452 -1.042 RESID 152 (D): H 7.610 7.610 8.200 -0.590 RESID 153 (I): N 121.699 121.699 122.404 -0.705 RESID 153 (I): HA 4.151 4.151 4.003 0.148 RESID 153 (I): C 173.713 173.713 174.446 -0.733 RESID 153 (I): CA 59.402 59.402 61.342 -1.940 RESID 153 (I): CB 35.093 35.093 36.049 -0.956 RESID 153 (I): H 7.406 7.406 7.392 0.014 RESID 154 (R): N 124.877 124.877 125.458 -0.581 RESID 154 (R): HA 4.750 4.750 4.792 -0.042 RESID 154 (R): C 175.723 175.723 175.099 0.624 RESID 154 (R): CA 53.838 53.838 53.508 0.330 RESID 154 (R): CB 30.272 30.272 32.407 -2.135 RESID 154 (R): H 8.193 8.193 7.617 0.576 RESID 155 (Q): N 126.363 126.363 122.516 3.847 RESID 155 (Q): HA 3.720 3.720 3.624 0.096 RESID 155 (Q): C 177.037 177.037 176.150 0.887 RESID 155 (Q): CA 54.875 54.875 56.073 -1.198 RESID 155 (Q): CB 26.151 26.151 29.141 -2.990 RESID 155 (Q): H 7.647 7.647 8.332 -0.685 RESID 156 (G): N 116.439 116.439 113.431 3.008 RESID 156 (G): CA 44.465 44.465 42.523 1.942 RESID 156 (G): H 9.772 9.772 8.456 1.316 RESID 157 (P): HA 4.372 4.372 4.369 0.003 RESID 157 (P): C 178.551 178.551 177.326 1.225 RESID 157 (P): CA 64.832 64.832 64.590 0.242 RESID 157 (P): CB 30.857 30.857 32.043 -1.186 RESID 158 (K): N 116.364 116.364 118.414 -2.050 RESID 158 (K): HA 4.277 4.277 4.522 -0.245 RESID 158 (K): C 175.499 175.499 175.337 0.162 RESID 158 (K): CA 54.423 54.423 55.222 -0.799 RESID 158 (K): CB 31.427 31.427 33.035 -1.608 RESID 158 (K): H 8.511 8.511 8.026 0.485 RESID 159 (E): N 125.580 125.580 120.986 4.594 RESID 159 (E): HA 4.537 4.537 4.568 -0.031 RESID 159 (E): CA 54.874 54.874 53.910 0.964 RESID 159 (E): CB 30.993 30.993 30.771 0.222 RESID 159 (E): H 6.922 6.922 7.593 -0.671 RESID 160 (P): HA 4.556 4.556 4.569 -0.013 RESID 160 (P): C 177.410 177.410 176.995 0.415 RESID 161 (F): N 128.041 128.041 128.435 -0.394 RESID 161 (F): HA 4.381 4.381 4.308 0.073 RESID 161 (F): C 176.740 176.740 177.113 -0.373 RESID 161 (F): CA 61.910 61.910 60.936 0.974 RESID 161 (F): CB 38.608 38.608 39.427 -0.819 RESID 161 (F): H 9.424 9.424 9.152 0.272 RESID 162 (R): N 115.115 115.115 120.054 -4.939 RESID 162 (R): HA 3.711 3.711 4.042 -0.331 RESID 162 (R): C 177.162 177.162 178.261 -1.099 RESID 162 (R): CA 59.695 59.695 59.636 0.059 RESID 162 (R): CB 29.646 29.646 29.292 0.354 RESID 162 (R): H 8.989 8.989 8.510 0.479 RESID 163 (D): N 118.239 118.239 116.616 1.623 RESID 163 (D): HA 4.302 4.302 4.431 -0.129 RESID 163 (D): C 178.055 178.055 178.175 -0.120 RESID 163 (D): CA 56.474 56.474 57.850 -1.376 RESID 163 (D): CB 39.644 39.644 40.381 -0.737 RESID 163 (D): H 6.863 6.863 8.453 -1.590 RESID 164 (Y): N 124.174 124.174 121.562 2.612 RESID 164 (Y): HA 4.455 4.455 4.129 0.326 RESID 164 (Y): C 177.459 177.459 177.272 0.187 RESID 164 (Y): CA 57.217 57.217 61.144 -3.927 RESID 164 (Y): CB 37.729 37.729 38.637 -0.908 RESID 164 (Y): H 7.469 7.469 8.402 -0.933 RESID 165 (V): N 119.955 119.955 117.750 2.205 RESID 165 (V): HA 2.690 2.690 3.219 -0.529 RESID 165 (V): C 177.658 177.658 177.684 -0.026 RESID 165 (V): CA 66.013 66.013 66.563 -0.550 RESID 165 (V): CB 30.857 30.857 30.574 0.283 RESID 165 (V): H 8.153 8.153 8.249 -0.096 RESID 166 (D): N 117.302 117.302 120.111 -2.809 RESID 166 (D): HA 4.389 4.389 3.851 0.538 RESID 166 (D): C 176.219 176.219 178.185 -1.966 RESID 166 (D): CA 57.220 57.220 57.023 0.197 RESID 166 (D): CB 40.220 40.220 40.625 -0.405 RESID 166 (D): H 7.444 7.444 7.474 -0.030 RESID 167 (R): N 119.489 119.489 118.062 1.427 RESID 167 (R): HA 4.114 4.114 3.923 0.191 RESID 167 (R): C 176.293 176.293 178.526 -2.233 RESID 167 (R): CA 59.402 59.402 57.508 1.894 RESID 167 (R): CB 30.114 30.114 29.336 0.778 RESID 167 (R): H 7.845 7.845 7.417 0.428 RESID 168 (F): N 123.864 123.864 122.338 1.526 RESID 168 (F): HA 3.804 3.804 3.976 -0.172 RESID 168 (F): C 177.087 177.087 176.953 0.134 RESID 168 (F): CA 61.453 61.453 60.502 0.951 RESID 168 (F): CB 36.715 36.715 38.303 -1.588 RESID 168 (F): H 8.912 8.912 7.296 1.616 RESID 169 (Y): N 116.052 116.052 115.301 0.751 RESID 169 (Y): HA 4.033 4.033 4.268 -0.235 RESID 169 (Y): C 175.673 175.673 177.628 -1.955 RESID 169 (Y): CA 61.317 61.317 58.391 2.926 RESID 169 (Y): CB 36.703 36.703 36.888 -0.185 RESID 169 (Y): H 8.517 8.517 7.508 1.009 RESID 170 (K): N 121.676 121.676 121.025 0.651 RESID 170 (K): HA 3.978 3.978 4.052 -0.074 RESID 170 (K): C 176.219 176.219 178.864 -2.645 RESID 170 (K): CA 59.695 59.695 59.835 -0.140 RESID 170 (K): CB 31.871 31.871 32.000 -0.129 RESID 170 (K): H 8.295 8.295 7.396 0.899 RESID 171 (T): N 116.791 116.791 116.285 0.506 RESID 171 (T): HA 3.951 3.951 4.044 -0.093 RESID 171 (T): C 179.096 179.096 176.589 2.507 RESID 171 (T): CA 66.432 66.432 65.820 0.611 RESID 171 (T): CB 67.896 67.896 68.896 -1.000 RESID 171 (T): H 7.607 7.607 7.746 -0.139 RESID 172 (L): N 122.768 122.768 122.097 0.671 RESID 172 (L): HA 3.820 3.820 4.222 -0.402 RESID 172 (L): C 176.913 176.913 178.736 -1.823 RESID 172 (L): CA 57.352 57.352 57.379 -0.027 RESID 172 (L): CB 41.537 41.537 42.066 -0.529 RESID 172 (L): H 7.874 7.874 7.520 0.354 RESID 173 (R): N 116.663 116.663 118.971 -2.308 RESID 173 (R): HA 4.135 4.135 4.080 0.055 RESID 173 (R): C 178.055 178.055 177.854 0.201 RESID 173 (R): CA 57.645 57.645 58.862 -1.218 RESID 173 (R): CB 29.235 29.235 30.397 -1.162 RESID 173 (R): H 7.899 7.899 8.162 -0.263 RESID 174 (A): N 121.051 121.051 119.852 1.199 RESID 174 (A): HA 4.210 4.210 4.106 0.104 RESID 174 (A): C 175.648 175.648 177.903 -2.255 RESID 174 (A): CA 52.959 52.959 53.989 -1.030 RESID 174 (A): CB 17.520 17.520 18.877 -1.357 RESID 174 (A): H 7.520 7.520 7.710 -0.190 RESID 175 (E): N 117.846 117.846 117.542 0.304 RESID 175 (E): HA 4.239 4.239 4.473 -0.234 RESID 175 (E): C 176.765 176.765 175.860 0.905 RESID 175 (E): CA 55.888 55.888 55.334 0.554 RESID 175 (E): CB 29.082 29.082 30.434 -1.352 RESID 175 (E): H 7.782 7.782 7.657 0.125 RESID 176 (Q): N 118.239 118.239 118.287 -0.048 RESID 176 (Q): HA 4.163 4.163 4.567 -0.404 RESID 176 (Q): C 178.551 178.551 174.922 3.629 RESID 176 (Q): CA 55.595 55.595 54.506 1.089 RESID 176 (Q): CB 27.982 27.982 30.392 -2.410 RESID 176 (Q): H 8.089 8.089 8.381 -0.292 RESID 177 (A): N 122.768 122.768 122.943 -0.175 RESID 177 (A): HA 4.285 4.285 4.731 -0.446 RESID 177 (A): C 176.616 176.616 175.979 0.637 RESID 177 (A): CA 53.720 53.720 52.087 1.633 RESID 177 (A): CB 17.944 17.944 20.776 -2.832 RESID 177 (A): H 7.859 7.859 8.170 -0.311 RESID 178 (S): N 114.490 114.490 114.600 -0.110 RESID 178 (S): HA 4.356 4.356 4.646 -0.290 RESID 178 (S): C 174.706 174.706 173.685 1.021 RESID 178 (S): CA 57.645 57.645 58.679 -1.034 RESID 178 (S): CB 63.796 63.796 63.970 -0.174 RESID 178 (S): H 8.086 8.086 8.677 -0.591 RESID 179 (Q): N 120.739 120.739 119.975 0.764 RESID 179 (Q): HA 4.135 4.135 4.468 -0.333 RESID 179 (Q): C 177.286 177.286 174.821 2.465 RESID 179 (Q): CA 56.474 56.474 55.237 1.237 RESID 179 (Q): CB 28.064 28.064 30.717 -2.653 RESID 179 (Q): H 8.469 8.469 8.050 0.419 RESID 180 (E): N 118.864 118.864 120.244 -1.380 RESID 180 (E): HA 4.199 4.199 4.254 -0.055 RESID 180 (E): C 177.583 177.583 176.610 0.973 RESID 180 (E): CA 57.059 57.059 57.204 -0.145 RESID 180 (E): CB 28.650 28.650 29.339 -0.689 RESID 180 (E): H 8.387 8.387 8.686 -0.299 RESID 181 (V): N 120.114 120.114 115.904 4.210 RESID 181 (V): HA 3.917 3.917 4.075 -0.158 RESID 181 (V): C 178.228 178.228 175.269 2.959 RESID 181 (V): CA 62.917 62.917 63.054 -0.137 RESID 181 (V): CB 31.647 31.647 30.468 1.179 RESID 181 (V): H 7.685 7.685 7.814 -0.129 RESID 182 (K): N 118.552 118.552 121.752 -3.200 RESID 182 (K): HA 4.129 4.129 4.449 -0.320 RESID 182 (K): C 177.930 177.930 176.563 1.367 RESID 182 (K): CA 56.766 56.766 56.334 0.431 RESID 182 (K): CB 31.579 31.579 33.678 -2.099 RESID 182 (K): H 8.447 8.447 8.379 0.068 RESID 183 (N): N 118.864 118.864 116.776 2.088 RESID 183 (N): HA 4.670 4.670 4.760 -0.090 RESID 183 (N): C 178.327 178.327 175.263 3.064 RESID 183 (N): CA 53.545 53.545 54.498 -0.953 RESID 183 (N): CB 37.729 37.729 39.816 -2.087 RESID 183 (N): H 8.464 8.464 7.745 0.719 RESID 184 (A): N 122.301 122.301 123.687 -1.386 RESID 184 (A): HA 4.187 4.187 4.220 -0.033 RESID 184 (A): C 175.896 175.896 178.578 -2.682 RESID 184 (A): CA 52.666 52.666 54.304 -1.638 RESID 184 (A): CB 17.520 17.520 18.426 -0.906 RESID 184 (A): H 8.087 8.087 8.590 -0.503 RESID 185 (A): N 121.989 121.989 121.800 0.189 RESID 185 (A): HA 4.295 4.295 4.144 0.151 RESID 185 (A): C 176.070 176.070 178.530 -2.460 RESID 185 (A): CA 52.959 52.959 55.461 -2.502 RESID 185 (A): CB 17.227 17.227 18.056 -0.829 RESID 185 (A): H 8.254 8.254 8.556 -0.302 RESID 186 (T): N 114.177 114.177 116.274 -2.097 RESID 186 (T): HA 3.932 3.932 3.776 0.156 RESID 186 (T): C 180.064 180.064 177.001 3.063 RESID 186 (T): CA 64.246 64.246 67.381 -3.135 RESID 186 (T): CB 68.482 68.482 68.364 0.118 RESID 186 (T): H 8.093 8.093 8.144 -0.051 RESID 187 (E): N 118.864 118.864 121.010 -2.146 RESID 187 (E): HA 4.037 4.037 3.903 0.134 RESID 187 (E): C 177.831 177.831 178.744 -0.913 RESID 187 (E): CA 58.524 58.524 60.104 -1.580 RESID 187 (E): CB 28.064 28.064 29.165 -1.101 RESID 187 (E): H 8.398 8.398 7.736 0.662 RESID 188 (T): N 111.677 111.677 116.997 -5.320 RESID 188 (T): HA 3.956 3.956 4.081 -0.125 RESID 188 (T): C 176.268 176.268 176.602 -0.334 RESID 188 (T): CA 64.381 64.381 66.460 -2.079 RESID 188 (T): CB 68.482 68.482 68.888 -0.405 RESID 188 (T): H 7.636 7.636 7.561 0.075 RESID 189 (L): N 122.301 122.301 121.856 0.445 RESID 189 (L): HA 4.105 4.105 4.230 -0.125 RESID 189 (L): C 177.261 177.261 179.240 -1.979 RESID 189 (L): CA 56.766 56.766 57.727 -0.961 RESID 189 (L): CB 41.829 41.829 40.573 1.256 RESID 189 (L): H 7.878 7.878 8.658 -0.780 RESID 190 (L): N 119.489 119.489 121.261 -1.772 RESID 190 (L): HA 3.521 3.521 4.100 -0.579 RESID 190 (L): C 177.583 177.583 178.955 -1.372 RESID 190 (L): CA 57.220 57.220 57.690 -0.470 RESID 190 (L): CB 41.392 41.392 41.856 -0.464 RESID 190 (L): H 7.512 7.512 8.149 -0.637 RESID 191 (V): N 116.364 116.364 118.157 -1.793 RESID 191 (V): HA 3.604 3.604 3.825 -0.221 RESID 191 (V): C 177.286 177.286 177.905 -0.619 RESID 191 (V): CA 66.013 66.013 65.896 0.117 RESID 191 (V): CB 31.286 31.286 31.121 0.165 RESID 191 (V): H 7.480 7.480 8.195 -0.715 RESID 192 (Q): N 116.403 116.403 118.399 -1.996 RESID 192 (Q): HA 3.831 3.831 4.224 -0.393 RESID 192 (Q): C 177.534 177.534 177.667 -0.133 RESID 192 (Q): CA 58.974 58.974 58.279 0.695 RESID 192 (Q): CB 30.857 30.857 29.343 1.514 RESID 192 (Q): H 7.765 7.765 8.331 -0.566 RESID 193 (N): N 115.115 115.115 117.474 -2.359 RESID 193 (N): HA 4.827 4.827 4.748 0.079 RESID 193 (N): C 181.379 181.379 175.873 5.506 RESID 193 (N): CA 52.080 52.080 55.170 -3.090 RESID 193 (N): CB 37.729 37.729 39.343 -1.614 RESID 193 (N): H 7.768 7.768 8.050 -0.282 RESID 194 (A): N 124.176 124.176 122.552 1.624 RESID 194 (A): HA 4.270 4.270 4.266 0.004 RESID 194 (A): C 175.648 175.648 176.926 -1.278 RESID 194 (A): CA 51.202 51.202 52.858 -1.656 RESID 194 (A): CB 18.556 18.556 19.526 -0.970 RESID 194 (A): H 7.217 7.217 8.144 -0.927 RESID 195 (N): N 119.177 119.177 118.740 0.437 RESID 195 (N): HA 4.534 4.534 4.525 0.009 RESID 195 (N): CA 50.909 50.909 53.227 -2.318 RESID 195 (N): CB 34.800 34.800 38.019 -3.219 RESID 195 (N): H 8.992 8.992 8.144 0.848 RESID 196 (P): HA 4.269 4.269 4.263 0.006 RESID 196 (P): C 178.824 178.824 178.121 0.703 RESID 196 (P): CA 65.553 65.553 65.732 -0.179 RESID 196 (P): CB 31.579 31.579 31.866 -0.286 RESID 197 (D): N 114.802 114.802 119.378 -4.576 RESID 197 (D): HA 4.292 4.292 4.387 -0.095 RESID 197 (D): C 179.022 179.022 178.329 0.693 RESID 197 (D): CA 56.307 56.307 57.724 -1.417 RESID 197 (D): CB 40.806 40.806 39.956 0.850 RESID 197 (D): H 7.623 7.623 9.050 -1.427 RESID 198 (C): N 115.739 115.739 117.920 -2.181 RESID 198 (C): HA 4.243 4.243 4.058 0.185 RESID 198 (C): C 176.343 176.343 176.340 0.003 RESID 198 (C): CA 62.917 62.917 61.235 1.682 RESID 198 (C): CB 27.323 27.323 27.560 -0.237 RESID 198 (C): H 8.469 8.469 8.142 0.327 RESID 199 (K): N 121.051 121.051 121.660 -0.609 RESID 199 (K): HA 4.202 4.202 3.919 0.283 RESID 199 (K): C 176.616 176.616 178.547 -1.931 RESID 199 (K): CA 59.560 59.560 59.885 -0.325 RESID 199 (K): CB 31.579 31.579 31.906 -0.327 RESID 199 (K): H 9.401 9.401 7.897 1.504 RESID 200 (T): N 112.302 112.302 116.301 -3.999 RESID 200 (T): HA 3.728 3.728 4.022 -0.294 RESID 200 (T): C 176.318 176.318 177.080 -0.762 RESID 200 (T): CA 66.139 66.139 66.723 -0.584 RESID 200 (T): CB 68.189 68.189 68.716 -0.527 RESID 200 (T): H 7.512 7.512 7.859 -0.347 RESID 201 (I): N 121.676 121.676 121.415 0.261 RESID 201 (I): HA 3.587 3.587 3.752 -0.165 RESID 201 (I): C 177.261 177.261 177.627 -0.366 RESID 201 (I): CA 64.246 64.246 64.946 -0.700 RESID 201 (I): CB 37.143 37.143 37.773 -0.630 RESID 201 (I): H 6.704 6.704 7.342 -0.638 RESID 202 (L): N 118.239 118.239 121.315 -3.076 RESID 202 (L): HA 3.682 3.682 3.951 -0.269 RESID 202 (L): C 178.228 178.228 178.742 -0.514 RESID 202 (L): CA 56.766 56.766 58.404 -1.638 RESID 202 (L): CB 41.829 41.829 41.152 0.677 RESID 202 (L): H 8.421 8.421 8.336 0.085 RESID 203 (K): N 118.425 118.425 118.293 0.132 RESID 203 (K): HA 3.936 3.936 4.039 -0.103 RESID 203 (K): C 178.253 178.253 178.862 -0.609 RESID 203 (K): CA 58.231 58.231 59.112 -0.881 RESID 203 (K): CB 30.993 30.993 32.004 -1.011 RESID 203 (K): H 8.403 8.403 8.241 0.162 RESID 204 (A): N 119.177 119.177 121.721 -2.544 RESID 204 (A): HA 4.181 4.181 4.233 -0.052 RESID 204 (A): C 178.699 178.699 179.024 -0.325 RESID 204 (A): CA 53.116 53.116 53.935 -0.819 RESID 204 (A): CB 17.227 17.227 18.544 -1.317 RESID 204 (A): H 7.061 7.061 7.426 -0.365 RESID 205 (L): N 117.302 117.302 118.972 -1.670 RESID 205 (L): HA 4.094 4.094 4.153 -0.059 RESID 205 (L): C 178.303 178.303 177.326 0.977 RESID 205 (L): CA 56.045 56.045 55.911 0.134 RESID 205 (L): CB 41.392 41.392 42.823 -1.431 RESID 205 (L): H 7.329 7.329 7.635 -0.306 RESID 206 (G): N 103.866 103.866 106.405 -2.539 RESID 206 (G): CA 43.880 43.880 44.066 -0.186 RESID 206 (G): H 7.355 7.355 7.614 -0.259 RESID 207 (P): HA 4.451 4.451 4.443 0.008 RESID 207 (P): C 178.055 178.055 177.649 0.406 RESID 207 (P): CA 62.917 62.917 62.810 0.107 RESID 207 (P): CB 30.700 30.700 32.242 -1.542 RESID 208 (G): N 109.178 109.178 106.808 2.370 RESID 208 (G): CA 44.758 44.758 45.336 -0.578 RESID 208 (G): H 8.684 8.684 8.613 0.071 RESID 209 (A): N 122.926 122.926 122.396 0.530 RESID 209 (A): HA 4.337 4.337 4.208 0.129 RESID 209 (A): C 177.608 177.608 177.045 0.563 RESID 209 (A): CA 52.531 52.531 52.624 -0.093 RESID 209 (A): CB 17.970 17.970 19.668 -1.698 RESID 209 (A): H 7.053 7.053 7.617 -0.564 RESID 210 (T): N 112.615 112.615 116.876 -4.261 RESID 210 (T): HA 4.356 4.356 4.417 -0.061 RESID 210 (T): C 174.904 174.904 176.079 -1.175 RESID 210 (T): CA 59.560 59.560 61.664 -2.104 RESID 210 (T): CB 70.703 70.703 70.056 0.647 RESID 210 (T): H 8.467 8.467 7.920 0.547 RESID 211 (L): N 121.989 121.989 123.788 -1.799 RESID 211 (L): HA 4.262 4.262 3.954 0.308 RESID 211 (L): C 179.002 179.002 178.621 0.381 RESID 211 (L): CA 57.352 57.352 58.689 -1.337 RESID 211 (L): CB 40.072 40.072 41.022 -0.950 RESID 211 (L): H 8.837 8.837 8.626 0.211 RESID 212 (E): N 117.011 117.011 118.310 -1.299 RESID 212 (E): HA 3.943 3.943 3.954 -0.011 RESID 212 (E): C 181.230 181.230 178.773 2.457 RESID 212 (E): CA 59.695 59.695 59.560 0.135 RESID 212 (E): CB 28.357 28.357 29.091 -0.734 RESID 212 (E): H 8.505 8.505 8.880 -0.375 RESID 213 (E): N 120.427 120.427 119.518 0.909 RESID 213 (E): HA 3.874 3.874 4.136 -0.262 RESID 213 (E): C 180.014 180.014 179.185 0.829 RESID 213 (E): CA 58.524 58.524 58.925 -0.401 RESID 213 (E): CB 29.384 29.384 29.591 -0.207 RESID 213 (E): H 7.690 7.690 7.755 -0.065 RESID 214 (M): N 118.552 118.552 118.964 -0.412 RESID 214 (M): HA 4.019 4.019 3.981 0.038 RESID 214 (M): C 177.335 177.335 178.650 -1.315 RESID 214 (M): CA 59.695 59.695 60.008 -0.313 RESID 214 (M): CB 32.164 32.164 32.734 -0.570 RESID 214 (M): H 8.446 8.446 8.726 -0.280 RESID 215 (M): N 116.364 116.364 118.496 -2.132 RESID 215 (M): HA 4.119 4.119 4.370 -0.251 RESID 215 (M): C 174.284 174.284 178.272 -3.988 RESID 215 (M): CA 58.524 58.524 59.555 -1.031 RESID 215 (M): CB 31.871 31.871 32.393 -0.522 RESID 215 (M): H 8.514 8.514 8.263 0.251 RESID 216 (T): N 116.052 116.052 116.193 -0.141 RESID 216 (T): HA 3.788 3.788 4.039 -0.251 RESID 216 (T): C 176.616 176.616 176.555 0.061 RESID 216 (T): CA 65.553 65.553 66.955 -1.402 RESID 216 (T): CB 67.896 67.896 68.406 -0.510 RESID 216 (T): H 8.255 8.255 7.904 0.351 RESID 217 (A): N 122.301 122.301 123.953 -1.652 RESID 217 (A): HA 4.229 4.229 4.262 -0.033 RESID 217 (A): C 180.064 180.064 179.308 0.756 RESID 217 (A): CA 54.289 54.289 55.010 -0.721 RESID 217 (A): CB 18.106 18.106 18.211 -0.105 RESID 217 (A): H 7.874 7.874 8.270 -0.396 RESID 218 (C): N 110.115 110.115 118.287 -8.172 RESID 218 (C): HA 4.302 4.302 4.099 0.203 RESID 218 (C): C 175.400 175.400 176.775 -1.375 RESID 218 (C): CA 59.565 59.565 62.015 -2.450 RESID 218 (C): CB 27.949 27.949 26.883 1.066 RESID 218 (C): H 7.271 7.271 8.073 -0.802 RESID 219 (Q): N 121.364 121.364 118.295 3.069 RESID 219 (Q): HA 4.186 4.186 4.355 -0.169 RESID 219 (Q): C 176.442 176.442 177.585 -1.143 RESID 219 (Q): CA 57.803 57.803 57.714 0.089 RESID 219 (Q): CB 27.920 27.920 28.763 -0.843 RESID 219 (Q): H 7.425 7.425 7.987 -0.562 RESID 220 (G): N 109.490 109.490 107.913 1.577 RESID 220 (G): C 177.355 177.355 174.518 2.837 RESID 220 (G): CA 44.465 44.465 45.409 -0.944 RESID 220 (G): H 8.597 8.597 7.927 0.670 RESID 221 (V): N 120.114 120.114 121.136 -1.022 RESID 221 (V): HA 3.888 3.888 3.731 0.157 RESID 221 (V): C 176.938 176.938 176.712 0.226 RESID 221 (V): CA 62.624 62.624 63.554 -0.930 RESID 221 (V): CB 30.407 30.407 32.112 -1.705 RESID 221 (V): H 7.284 7.284 7.450 -0.166 RESID 222 (G): N 115.427 115.427 113.900 1.527 RESID 222 (G): C 174.036 174.036 174.006 0.030 RESID 222 (G): CA 44.173 44.173 45.371 -1.198 RESID 222 (G): H 8.665 8.665 8.666 -0.001 RESID 223 (G): N 107.928 107.928 107.227 0.701 RESID 223 (G): CA 43.158 43.158 44.118 -0.960 RESID 223 (G): H 7.913 7.913 7.631 0.282 RESID 224 (P): HA 4.418 4.418 4.521 -0.103 RESID 224 (P): C 177.806 177.806 177.992 -0.186 RESID 224 (P): CA 62.624 62.624 62.580 0.044 RESID 224 (P): CB 30.441 30.441 32.373 -1.932 RESID 225 (G): N 108.553 108.553 107.626 0.927 RESID 225 (G): C 173.962 173.962 174.625 -0.663 RESID 225 (G): CA 44.758 44.758 45.562 -0.804 RESID 225 (G): H 8.449 8.449 8.654 -0.205 RESID 226 (H): N 118.239 118.239 120.529 -2.290 RESID 226 (H): HA 4.584 4.584 4.675 -0.091 RESID 226 (H): C 174.433 174.433 175.261 -0.828 RESID 226 (H): CA 55.302 55.302 55.313 -0.011 RESID 226 (H): CB 29.100 29.100 30.899 -1.799 RESID 226 (H): H 8.156 8.156 8.290 -0.134 RESID 227 (K): N 121.676 121.676 123.316 -1.640 RESID 227 (K): HA 4.290 4.290 4.289 0.001 RESID 227 (K): C 175.896 175.896 176.032 -0.136 RESID 227 (K): CA 55.595 55.595 55.858 -0.263 RESID 227 (K): CB 30.407 30.407 32.882 -2.475 RESID 227 (K): H 8.313 8.313 8.311 0.002 RESID 228 (A): N 124.801 124.801 123.328 1.473 RESID 228 (A): HA 4.229 4.229 4.277 -0.048 RESID 228 (A): C 177.509 177.509 178.352 -0.843 RESID 228 (A): CA 51.202 51.202 52.402 -1.200 RESID 228 (A): CB 17.813 17.813 19.352 -1.539 RESID 228 (A): H 8.283 8.283 8.253 0.030 RESID 229 (R): N 120.427 120.427 123.102 -2.675 RESID 229 (R): HA 4.326 4.326 4.218 0.108 RESID 229 (R): C 176.045 176.045 176.293 -0.248 RESID 229 (R): CA 55.302 55.302 56.055 -0.753 RESID 229 (R): CB 28.064 28.064 30.986 -2.922 RESID 229 (R): H 8.328 8.328 8.524 -0.196 RESID 230 (V): N 121.051 121.051 121.427 -0.376 RESID 230 (V): HA 4.067 4.067 4.078 -0.011 RESID 230 (V): C 173.143 173.143 176.765 -3.622 RESID 230 (V): CA 61.745 61.745 62.803 -1.058 RESID 230 (V): CB 31.579 31.579 31.645 -0.066 RESID 230 (V): H 8.043 8.043 8.320 -0.277 N HA C CA CB H RESID 2 (I): -0.931 -0.084 -1.716 -2.364 0.571 0.417 RESID 3 (V): -2.094 -0.504 -1.167 1.893 -1.641 0.578 RESID 4 (Q): 2.522 0.045 1.366 0.582 1.928 -0.153 RESID 5 (N): 3.033 0.254 -2.946 0.533 -0.595 0.827 RESID 6 (L): 0.509 -0.082 0.690 -1.111 0.620 -0.196 RESID 7 (Q): -2.946 -0.030 -0.283 -0.842 0.596 -0.998 RESID 8 (G): 1.300 ----- 0.536 0.193 ----- 0.719 RESID 9 (Q): -0.659 -0.025 0.289 -0.279 -0.159 -0.227 RESID 10 (M): -4.827 -0.375 -2.292 -1.055 -1.292 0.026 RESID 11 (V): 0.635 -0.597 0.344 2.688 -3.234 0.290 RESID 12 (H): 1.414 0.071 0.294 -1.013 0.599 0.330 RESID 13 (Q): -0.293 -0.174 -1.090 0.244 0.664 -0.465 RESID 14 (A): -2.445 0.122 0.562 0.606 -1.543 -0.364 RESID 15 (I): 0.740 0.094 -1.948 -1.470 -0.586 -0.221 RESID 16 (S): 2.898 -0.169 ----- 0.857 -0.579 0.018 RESID 17 (P): ----- -0.194 -0.185 -0.284 -0.625 ----- RESID 18 (R): -2.661 0.056 0.959 -1.600 -0.167 -0.839 RESID 19 (T): 4.871 0.015 0.009 -1.962 0.896 -0.348 RESID 20 (L): -0.450 0.124 -0.452 0.127 -0.529 0.733 RESID 21 (N): -2.098 -0.122 -2.020 -1.734 2.127 -0.195 RESID 22 (A): -1.550 -0.015 0.238 0.057 -0.668 -0.960 RESID 23 (W): 1.561 0.312 -2.598 -2.116 -0.204 -0.202 RESID 24 (V): -1.277 -0.542 -0.130 0.005 0.702 -0.182 RESID 25 (K): -4.272 -0.023 -0.615 -0.475 -1.678 -0.717 RESID 26 (V): -2.275 -0.071 -0.768 -1.098 -1.345 -0.184 RESID 27 (V): 1.176 -0.629 1.376 -0.176 -1.000 -0.856 RESID 28 (E): 2.262 -0.072 0.324 0.997 0.230 0.075 RESID 29 (E): -2.781 0.030 0.800 -1.065 1.400 0.257 RESID 30 (K): -1.276 -0.230 0.973 -0.058 -2.982 0.695 RESID 31 (A): 2.683 -0.476 -1.908 -0.750 -1.182 -0.149 RESID 32 (F): -6.298 0.031 -0.932 0.255 0.602 -1.467 RESID 33 (S): -3.203 0.346 ----- -1.362 0.518 -0.604 RESID 34 (P): ----- -0.156 0.707 1.044 -0.517 ----- RESID 35 (E): -0.178 -0.116 1.775 0.981 0.473 -0.179 RESID 36 (V): -3.729 0.123 1.372 0.154 -0.049 0.790 RESID 37 (I): -2.263 0.147 ----- 0.025 6.795 -0.153 RESID 38 (P): ----- 0.063 0.795 -1.365 -1.143 ----- RESID 39 (M): -3.044 0.007 -3.047 -0.881 -0.710 -0.601 RESID 40 (F): 2.767 -0.108 0.488 2.159 4.513 0.189 RESID 41 (S): -1.602 -0.380 -0.338 0.755 -2.345 0.335 RESID 42 (A): -2.108 -0.146 0.196 0.915 -1.437 -0.269 RESID 43 (L): -2.813 -0.270 -2.173 0.175 -0.434 -0.460 RESID 44 (S): -2.715 -0.763 0.074 1.581 -0.495 -0.708 RESID 45 (E): 2.302 -0.118 0.929 0.149 -0.697 -0.273 RESID 46 (G): 2.635 ----- 0.574 0.718 ----- 0.406 RESID 47 (A): -3.661 0.355 2.102 -0.634 -0.266 -0.390 RESID 48 (T): -2.545 -0.425 ----- 0.180 -3.933 0.512 RESID 49 (P): ----- ----- 0.889 ----- ----- ----- RESID 50 (Q): -0.830 -0.008 2.771 1.061 -0.745 -0.148 RESID 51 (D): -2.422 -0.008 0.170 0.443 2.318 -0.566 RESID 52 (L): 0.681 0.328 -0.100 -0.944 0.041 0.826 RESID 53 (N): 2.706 0.051 0.473 1.131 -0.816 0.744 RESID 54 (T): 1.457 0.100 1.416 0.271 -0.107 0.005 RESID 55 (M): 2.074 -0.036 ----- 2.791 1.078 0.227 RESID 56 (L): 4.361 -0.016 -0.566 1.345 -0.672 1.115 RESID 57 (N): -1.329 -0.026 -0.445 -1.118 -0.550 0.216 RESID 58 (T): -3.275 -0.305 -0.597 2.410 0.384 -0.541 RESID 59 (V): -0.201 -0.367 -0.373 0.776 -1.109 -0.466 RESID 60 (G): 7.298 ----- ----- -0.240 ----- 0.961 RESID 61 (G): -1.130 ----- 0.643 0.718 ----- 0.157 RESID 62 (H): 0.391 0.107 -0.621 1.716 0.751 -0.039 RESID 63 (Q): -5.172 0.242 1.322 0.465 0.114 0.054 RESID 64 (A): -1.194 0.081 1.160 0.157 0.137 0.296 RESID 65 (A): 0.480 0.168 -0.150 -0.075 0.670 0.540 RESID 66 (M): -1.604 0.425 -0.244 -3.918 -2.453 -0.031 RESID 67 (Q): 1.677 0.123 0.538 -0.381 -1.021 -0.116 RESID 68 (M): 2.195 0.086 ----- 0.059 -0.760 -0.101 RESID 69 (L): 0.251 -0.202 0.113 0.422 0.099 0.174 RESID 70 (K): 0.707 0.040 -1.237 0.439 0.535 0.234 RESID 71 (E): -0.951 -0.033 0.367 -0.518 -1.193 0.153 RESID 72 (T): 1.312 -0.106 0.314 -0.142 0.376 -0.237 RESID 73 (I): 0.265 0.208 -0.383 -3.410 0.037 0.116 RESID 74 (N): -3.001 -0.315 0.698 -0.542 -1.040 0.253 RESID 75 (E): 2.394 0.048 0.053 -0.361 -0.624 -0.377 RESID 76 (E): 0.903 0.305 -0.230 -1.184 1.492 0.506 RESID 77 (A): 0.679 -0.305 -0.555 -1.339 -1.589 0.279 RESID 78 (A): -2.615 0.257 0.803 -1.391 0.229 -0.553 RESID 79 (E): 4.196 0.108 -2.310 -0.238 -0.490 -0.180 RESID 80 (W): -0.701 -0.163 1.763 1.158 ----- 0.132 RESID 81 (D): 0.682 0.688 2.019 0.371 -0.456 -0.038 RESID 82 (R): 0.854 -0.027 -0.116 0.834 0.359 0.677 RESID 83 (L): 0.098 -0.210 -2.162 -1.265 -0.157 -0.130 RESID 84 (H): 0.837 0.165 ----- -0.582 -3.053 0.419 RESID 85 (P): ----- 0.276 1.247 -1.053 -1.068 ----- RESID 86 (V): 6.456 -0.510 1.138 2.837 -1.253 0.513 RESID 87 (H): 1.262 0.207 -0.916 -1.395 -0.848 -0.019 RESID 88 (A): -1.027 0.192 0.562 -1.814 -0.172 0.167 RESID 89 (G): -2.885 ----- ----- 0.212 ----- 0.267 RESID 90 (P): ----- -0.123 0.106 0.388 -0.320 ----- RESID 91 (I): 4.005 -0.387 -0.035 -0.097 -0.972 -0.093 RESID 92 (A): 5.357 -0.427 ----- 1.029 -2.096 -0.464 RESID 93 (P): ----- 0.062 0.798 -0.312 -0.393 ----- RESID 94 (G): -2.407 ----- -0.130 0.494 ----- -0.147 RESID 95 (Q): -0.205 -0.119 -1.031 -0.782 -2.101 -0.071 RESID 96 (M): 0.736 0.066 -0.165 -1.471 2.043 -0.175 RESID 97 (R): 3.046 0.051 -0.167 -0.374 -1.233 0.710 RESID 98 (E): 3.405 -0.427 ----- 1.177 -1.280 0.132 RESID 99 (P): ----- -0.332 1.590 -0.035 0.631 ----- RESID 100 (R): 3.914 0.094 ----- -1.858 -4.396 1.758 RESID 101 (G): 9.313 ----- -0.089 0.932 ----- -1.968 RESID 102 (S): 1.102 -0.115 1.232 -0.282 -0.857 0.932 RESID 103 (D): 1.444 -0.204 0.946 -0.227 -5.666 -0.685 RESID 104 (I): 4.410 -0.726 -3.925 -0.977 1.687 -0.827 RESID 105 (A): -6.393 -2.177 -0.612 -2.932 -2.311 -0.638 RESID 106 (G): -4.541 ----- -1.085 ----- ----- -1.103 RESID 107 (T): -2.910 0.396 1.324 -1.443 0.111 -0.027 RESID 108 (T): -10.124 0.029 -0.213 -1.253 -0.893 -1.103 RESID 109 (S): -6.963 0.719 -0.049 -5.576 2.068 -1.097 RESID 110 (T): -4.608 0.004 0.247 -2.059 -0.913 0.543 RESID 111 (L): -3.844 0.128 0.014 -0.121 -0.910 0.066 RESID 112 (Q): -2.291 -0.057 1.294 0.504 0.505 -0.559 RESID 113 (E): -0.791 -0.653 -1.957 ----- ----- -0.615 RESID 114 (Q): -2.600 0.206 0.323 -0.454 0.681 -0.588 RESID 115 (I): -1.969 0.149 1.178 -1.622 0.646 -0.027 RESID 116 (G): 12.055 ----- 0.383 1.556 ----- 0.085 RESID 117 (W): -1.947 -0.070 0.433 3.033 -2.479 0.357 RESID 118 (M): -2.911 0.051 -0.461 0.609 -2.793 0.257 RESID 119 (T): -7.783 0.364 -1.053 -2.412 0.714 -0.132 RESID 120 (H): 4.474 -0.499 -2.160 2.849 ----- -0.564 RESID 121 (N): -1.273 0.283 ----- -2.656 0.959 -0.898 RESID 122 (P): ----- ----- ----- ----- 2.256 ----- RESID 123 (P): ----- 0.201 0.568 0.398 0.577 ----- RESID 124 (I): -2.035 -0.175 ----- 1.470 1.200 0.935 RESID 125 (P): ----- -0.113 -0.901 -0.387 2.286 ----- RESID 126 (V): -5.357 -0.642 -0.489 0.836 -1.806 0.535 RESID 127 (G): -1.531 ----- ----- -0.289 ----- -0.666 RESID 128 (E): 0.483 0.074 1.308 -0.385 0.072 -1.180 RESID 129 (I): 5.247 -0.244 -1.342 1.956 1.852 0.878 RESID 130 (Y): -6.086 -0.600 1.006 ----- ----- -0.046 RESID 131 (K): -2.128 -0.314 -0.982 1.448 0.075 -0.839 RESID 132 (R): -3.652 0.140 ----- -1.217 -0.994 -0.137 RESID 133 (W): 3.130 0.085 -0.847 -0.112 -0.922 0.179 RESID 134 (I): -0.747 0.008 0.075 -0.335 0.145 0.367 RESID 135 (I): 1.334 -0.354 0.325 2.102 1.686 0.433 RESID 136 (L): 0.216 0.302 1.509 -0.363 -0.521 -0.103 RESID 137 (G): 1.389 ----- -0.399 -2.215 ----- -0.189 RESID 138 (L): -2.101 0.037 0.275 1.251 -0.436 1.454 RESID 139 (N): -1.051 0.032 0.234 1.525 0.100 0.046 RESID 140 (K): -1.661 0.045 -1.341 0.243 0.248 0.024 RESID 141 (I): -0.135 0.209 0.261 0.679 0.113 -0.649 RESID 142 (V): -0.182 1.063 0.911 -0.889 0.254 0.688 RESID 143 (R): -1.032 -0.080 -0.755 -0.100 ----- -0.221 RESID 144 (M): -2.323 0.111 -0.398 -1.754 -0.059 0.221 RESID 145 (Y): 5.039 -0.220 0.623 2.214 0.631 0.905 RESID 146 (S): 0.854 -0.259 ----- 1.215 -0.164 0.279 RESID 147 (P): ----- -0.333 -0.543 -1.591 -0.677 ----- RESID 148 (T): 5.631 -0.080 -2.361 -0.863 0.970 0.107 RESID 149 (S): -1.963 0.317 2.530 -4.847 1.255 0.476 RESID 150 (I): 0.915 0.319 0.802 -3.110 3.036 0.328 RESID 151 (L): 0.238 -0.313 -0.218 -0.505 -0.565 -0.520 RESID 152 (D): -3.442 0.127 -0.734 -2.410 -1.042 -0.590 RESID 153 (I): -0.705 0.148 -0.733 -1.940 -0.956 0.014 RESID 154 (R): -0.581 -0.042 0.624 0.330 -2.135 0.576 RESID 155 (Q): 3.847 0.096 0.887 -1.198 -2.990 -0.685 RESID 156 (G): 3.008 ----- ----- 1.942 ----- 1.316 RESID 157 (P): ----- 0.003 1.225 0.242 -1.186 ----- RESID 158 (K): -2.050 -0.245 0.162 -0.799 -1.608 0.485 RESID 159 (E): 4.594 -0.031 ----- 0.964 0.222 -0.671 RESID 160 (P): ----- -0.013 0.415 ----- ----- ----- RESID 161 (F): -0.394 0.073 -0.373 0.974 -0.819 0.272 RESID 162 (R): -4.939 -0.331 -1.099 0.059 0.354 0.479 RESID 163 (D): 1.623 -0.129 -0.120 -1.376 -0.737 -1.590 RESID 164 (Y): 2.612 0.326 0.187 -3.927 -0.908 -0.933 RESID 165 (V): 2.205 -0.529 -0.026 -0.550 0.283 -0.096 RESID 166 (D): -2.809 0.538 -1.966 0.197 -0.405 -0.030 RESID 167 (R): 1.427 0.191 -2.233 1.894 0.778 0.428 RESID 168 (F): 1.526 -0.172 0.134 0.951 -1.588 1.616 RESID 169 (Y): 0.751 -0.235 -1.955 2.926 -0.185 1.009 RESID 170 (K): 0.651 -0.074 -2.645 -0.140 -0.129 0.899 RESID 171 (T): 0.506 -0.093 2.507 0.611 -1.000 -0.139 RESID 172 (L): 0.671 -0.402 -1.823 -0.027 -0.529 0.354 RESID 173 (R): -2.308 0.055 0.201 -1.218 -1.162 -0.263 RESID 174 (A): 1.199 0.104 -2.255 -1.030 -1.357 -0.190 RESID 175 (E): 0.304 -0.234 0.905 0.554 -1.352 0.125 RESID 176 (Q): -0.048 -0.404 3.629 1.089 -2.410 -0.292 RESID 177 (A): -0.175 -0.446 0.637 1.633 -2.832 -0.311 RESID 178 (S): -0.110 -0.290 1.021 -1.034 -0.174 -0.591 RESID 179 (Q): 0.764 -0.333 2.465 1.237 -2.653 0.419 RESID 180 (E): -1.380 -0.055 0.973 -0.145 -0.689 -0.299 RESID 181 (V): 4.210 -0.158 2.959 -0.137 1.179 -0.129 RESID 182 (K): -3.200 -0.320 1.367 0.431 -2.099 0.068 RESID 183 (N): 2.088 -0.090 3.064 -0.953 -2.087 0.719 RESID 184 (A): -1.386 -0.033 -2.682 -1.638 -0.906 -0.503 RESID 185 (A): 0.189 0.151 -2.460 -2.502 -0.829 -0.302 RESID 186 (T): -2.097 0.156 3.063 -3.135 0.118 -0.051 RESID 187 (E): -2.146 0.134 -0.913 -1.580 -1.101 0.662 RESID 188 (T): -5.320 -0.125 -0.334 -2.079 -0.405 0.075 RESID 189 (L): 0.445 -0.125 -1.979 -0.961 1.256 -0.780 RESID 190 (L): -1.772 -0.579 -1.372 -0.470 -0.464 -0.637 RESID 191 (V): -1.793 -0.221 -0.619 0.117 0.165 -0.715 RESID 192 (Q): -1.996 -0.393 -0.133 0.695 1.514 -0.566 RESID 193 (N): -2.359 0.079 5.506 -3.090 -1.614 -0.282 RESID 194 (A): 1.624 0.004 -1.278 -1.656 -0.970 -0.927 RESID 195 (N): 0.437 0.009 ----- -2.318 -3.219 0.848 RESID 196 (P): ----- 0.006 0.703 -0.179 -0.286 ----- RESID 197 (D): -4.576 -0.095 0.693 -1.417 0.850 -1.427 RESID 198 (C): -2.181 0.185 0.003 1.682 -0.237 0.327 RESID 199 (K): -0.609 0.283 -1.931 -0.325 -0.327 1.504 RESID 200 (T): -3.999 -0.294 -0.762 -0.584 -0.527 -0.347 RESID 201 (I): 0.261 -0.165 -0.366 -0.700 -0.630 -0.638 RESID 202 (L): -3.076 -0.269 -0.514 -1.638 0.677 0.085 RESID 203 (K): 0.132 -0.103 -0.609 -0.881 -1.011 0.162 RESID 204 (A): -2.544 -0.052 -0.325 -0.819 -1.317 -0.365 RESID 205 (L): -1.670 -0.059 0.977 0.134 -1.431 -0.306 RESID 206 (G): -2.539 ----- ----- -0.186 ----- -0.259 RESID 207 (P): ----- 0.008 0.406 0.107 -1.542 ----- RESID 208 (G): 2.370 ----- ----- -0.578 ----- 0.071 RESID 209 (A): 0.530 0.129 0.563 -0.093 -1.698 -0.564 RESID 210 (T): -4.261 -0.061 -1.175 -2.104 0.647 0.547 RESID 211 (L): -1.799 0.308 0.381 -1.337 -0.950 0.211 RESID 212 (E): -1.299 -0.011 2.457 0.135 -0.734 -0.375 RESID 213 (E): 0.909 -0.262 0.829 -0.401 -0.207 -0.065 RESID 214 (M): -0.412 0.038 -1.315 -0.313 -0.570 -0.280 RESID 215 (M): -2.132 -0.251 -3.988 -1.031 -0.522 0.251 RESID 216 (T): -0.141 -0.251 0.061 -1.402 -0.510 0.351 RESID 217 (A): -1.652 -0.033 0.756 -0.721 -0.105 -0.396 RESID 218 (C): -8.172 0.203 -1.375 -2.450 1.066 -0.802 RESID 219 (Q): 3.069 -0.169 -1.143 0.089 -0.843 -0.562 RESID 220 (G): 1.577 ----- 2.837 -0.944 ----- 0.670 RESID 221 (V): -1.022 0.157 0.226 -0.930 -1.705 -0.166 RESID 222 (G): 1.527 ----- 0.030 -1.198 ----- -0.001 RESID 223 (G): 0.701 ----- ----- -0.960 ----- 0.282 RESID 224 (P): ----- -0.103 -0.186 0.044 -1.932 ----- RESID 225 (G): 0.927 ----- -0.663 -0.804 ----- -0.205 RESID 226 (H): -2.290 -0.091 -0.828 -0.011 -1.799 -0.134 RESID 227 (K): -1.640 0.001 -0.136 -0.263 -2.475 0.002 RESID 228 (A): 1.473 -0.048 -0.843 -1.200 -1.539 0.030 RESID 229 (R): -2.675 0.108 -0.248 -0.753 -2.922 -0.196 RESID 230 (V): -0.376 -0.011 -3.622 -1.058 -0.066 -0.277 DATA CS_STAT_INFO N RMS: 2.982 ppm Count: 212 Average Difference: 0.366 +/- 2.966 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 246 Average Difference: 0.028 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.411 ppm Count: 206 Average Difference: 0.071 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.402 ppm Count: 224 Average Difference: 0.305 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.479 ppm Count: 205 Average Difference: 0.431 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 212 Average Difference: 0.035 +/- 0.582 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.597 -0.096 RESID 1 (P): C 171.754 171.754 175.351 -3.597 RESID 1 (P): CA 62.489 62.489 63.079 -0.590 RESID 1 (P): CB 32.607 32.607 31.434 1.173 RESID 2 (I): N 121.989 121.989 123.484 -1.495 RESID 2 (I): HA 4.387 4.387 4.300 0.087 RESID 2 (I): C 174.929 174.929 174.537 0.392 RESID 2 (I): CA 59.560 59.560 60.819 -1.259 RESID 2 (I): CB 38.315 38.315 42.400 -4.085 RESID 2 (I): H 8.832 8.832 8.064 0.768 RESID 3 (V): N 123.864 123.864 122.790 1.074 RESID 3 (V): HA 4.064 4.064 4.509 -0.445 RESID 3 (V): C 173.385 173.385 174.769 -1.384 RESID 3 (V): CA 61.317 61.317 60.596 0.721 RESID 3 (V): CB 32.457 32.457 33.261 -0.804 RESID 3 (V): H 8.918 8.918 8.483 0.435 RESID 4 (Q): N 121.989 121.989 126.548 -4.559 RESID 4 (Q): HA 4.505 4.505 4.499 0.006 RESID 4 (Q): C 176.740 176.740 175.081 1.659 RESID 4 (Q): CA 55.302 55.302 54.855 0.447 RESID 4 (Q): CB 30.993 30.993 28.711 2.282 RESID 4 (Q): H 8.308 8.308 8.616 -0.308 RESID 5 (N): N 124.877 124.877 119.963 4.914 RESID 5 (N): HA 4.695 4.695 4.467 0.228 RESID 5 (N): C 174.036 174.036 175.988 -1.952 RESID 5 (N): CA 54.288 54.288 54.474 -0.186 RESID 5 (N): CB 38.901 38.901 37.805 1.096 RESID 5 (N): H 8.909 8.909 8.723 0.186 RESID 6 (L): N 119.252 119.252 117.206 2.046 RESID 6 (L): HA 4.089 4.089 4.012 0.077 RESID 6 (L): C 178.005 178.005 178.435 -0.430 RESID 6 (L): CA 56.045 56.045 57.499 -1.454 RESID 6 (L): CB 42.122 42.122 41.584 0.538 RESID 6 (L): H 8.160 8.160 8.237 -0.077 RESID 7 (Q): N 115.736 115.736 116.560 -0.824 RESID 7 (Q): HA 4.318 4.318 4.445 -0.127 RESID 7 (Q): C 176.045 176.045 176.014 0.031 RESID 7 (Q): CA 54.874 54.874 55.421 -0.547 RESID 7 (Q): CB 29.659 29.659 29.679 -0.020 RESID 7 (Q): H 7.486 7.486 8.160 -0.674 RESID 8 (G): N 108.002 108.002 106.431 1.571 RESID 8 (G): C 174.160 174.160 173.277 0.883 RESID 8 (G): CA 44.916 44.916 44.814 0.102 RESID 8 (G): H 8.025 8.025 7.402 0.623 RESID 9 (Q): N 119.955 119.955 118.213 1.742 RESID 9 (Q): HA 4.218 4.218 4.516 -0.298 RESID 9 (Q): C 175.847 175.847 174.561 1.286 RESID 9 (Q): CA 55.269 55.269 54.429 0.840 RESID 9 (Q): CB 28.514 28.514 31.536 -3.022 RESID 9 (Q): H 8.130 8.130 7.987 0.143 RESID 10 (M): N 121.713 121.713 123.425 -1.712 RESID 10 (M): HA 4.586 4.586 4.885 -0.299 RESID 10 (M): C 174.086 174.086 175.587 -1.501 RESID 10 (M): CA 54.957 54.957 54.844 0.113 RESID 10 (M): CB 31.443 31.443 32.875 -1.432 RESID 10 (M): H 8.321 8.321 8.616 -0.295 RESID 11 (V): N 120.225 120.225 117.723 2.502 RESID 11 (V): HA 3.999 3.999 4.610 -0.611 RESID 11 (V): C 174.259 174.259 173.176 1.083 RESID 11 (V): CA 62.489 62.489 60.498 1.991 RESID 11 (V): CB 32.158 32.158 34.464 -2.306 RESID 11 (V): H 8.824 8.824 8.651 0.173 RESID 12 (H): N 121.364 121.364 117.665 3.699 RESID 12 (H): HA 4.584 4.584 5.030 -0.446 RESID 12 (H): C 174.259 174.259 173.522 0.737 RESID 12 (H): CA 54.716 54.716 54.377 0.339 RESID 12 (H): CB 29.235 29.235 31.385 -2.150 RESID 12 (H): H 8.695 8.695 8.124 0.571 RESID 13 (Q): N 125.114 125.114 120.493 4.621 RESID 13 (Q): HA 4.252 4.252 4.431 -0.179 RESID 13 (Q): C 173.589 173.589 174.853 -1.264 RESID 13 (Q): CA 54.288 54.288 54.183 0.105 RESID 13 (Q): CB 31.221 31.221 31.753 -0.532 RESID 13 (Q): H 7.904 7.904 8.366 -0.462 RESID 14 (A): N 126.283 126.283 128.399 -2.116 RESID 14 (A): HA 4.368 4.368 4.623 -0.255 RESID 14 (A): C 177.484 177.484 177.493 -0.009 RESID 14 (A): CA 53.116 53.116 52.264 0.853 RESID 14 (A): CB 17.813 17.813 19.508 -1.695 RESID 14 (A): H 8.227 8.227 8.394 -0.167 RESID 15 (I): N 122.416 122.416 120.474 1.942 RESID 15 (I): HA 4.136 4.136 4.055 0.081 RESID 15 (I): C 174.433 174.433 175.945 -1.512 RESID 15 (I): CA 60.146 60.146 61.880 -1.734 RESID 15 (I): CB 38.461 38.461 38.836 -0.374 RESID 15 (I): H 7.957 7.957 8.560 -0.603 RESID 16 (S): N 124.174 124.174 124.155 0.019 RESID 16 (S): HA 4.700 4.700 4.751 -0.051 RESID 16 (S): CA 55.888 55.888 56.750 -0.862 RESID 16 (S): CB 63.732 63.732 63.213 0.519 RESID 16 (S): H 8.279 8.279 8.444 -0.165 RESID 17 (P): HA 4.195 4.195 4.438 -0.243 RESID 17 (P): C 178.303 178.303 178.491 -0.188 RESID 17 (P): CA 64.841 64.841 65.241 -0.400 RESID 17 (P): CB 31.427 31.427 32.007 -0.580 RESID 18 (R): N 116.439 116.439 117.685 -1.246 RESID 18 (R): HA 4.060 4.060 4.071 -0.011 RESID 18 (R): C 179.369 179.369 178.321 1.048 RESID 18 (R): CA 58.393 58.393 59.695 -1.302 RESID 18 (R): CB 28.357 28.357 28.713 -0.356 RESID 18 (R): H 7.790 7.790 8.569 -0.779 RESID 19 (T): N 120.307 120.307 116.587 3.720 RESID 19 (T): HA 3.903 3.903 4.234 -0.331 RESID 19 (T): C 176.715 176.715 176.626 0.089 RESID 19 (T): CA 64.246 64.246 66.550 -2.304 RESID 19 (T): CB 68.944 68.944 68.445 0.499 RESID 19 (T): H 7.685 7.685 7.693 -0.008 RESID 20 (L): N 120.658 120.658 121.220 -0.562 RESID 20 (L): HA 3.986 3.986 4.351 -0.365 RESID 20 (L): C 178.476 178.476 179.153 -0.677 RESID 20 (L): CA 58.388 58.388 58.279 0.109 RESID 20 (L): CB 40.658 40.658 41.520 -0.862 RESID 20 (L): H 8.049 8.049 7.798 0.251 RESID 21 (N): N 116.088 116.088 117.646 -1.558 RESID 21 (N): HA 4.221 4.221 4.581 -0.360 RESID 21 (N): C 175.673 175.673 177.196 -1.523 RESID 21 (N): CA 55.595 55.595 55.730 -0.135 RESID 21 (N): CB 40.230 40.230 38.620 1.610 RESID 21 (N): H 8.511 8.511 8.395 0.116 RESID 22 (A): N 121.676 121.676 123.883 -2.207 RESID 22 (A): HA 4.134 4.134 4.075 0.059 RESID 22 (A): C 179.741 179.741 179.473 0.268 RESID 22 (A): CA 55.459 55.459 55.459 -0.000 RESID 22 (A): CB 17.944 17.944 18.288 -0.344 RESID 22 (A): H 7.699 7.699 8.265 -0.566 RESID 23 (W): N 120.427 120.427 119.378 1.049 RESID 23 (W): HA 4.656 4.656 4.451 0.205 RESID 23 (W): C 175.748 175.748 177.875 -2.127 RESID 23 (W): CA 57.803 57.803 60.318 -2.515 RESID 23 (W): CB 29.821 29.821 29.113 0.709 RESID 23 (W): H 8.047 8.047 8.377 -0.330 RESID 24 (V): N 118.864 118.864 121.427 -2.563 RESID 24 (V): HA 3.069 3.069 2.706 0.363 RESID 24 (V): C 178.055 178.055 177.954 0.101 RESID 24 (V): CA 66.708 66.708 66.173 0.535 RESID 24 (V): CB 32.615 32.615 31.203 1.412 RESID 24 (V): H 8.458 8.458 7.193 1.265 RESID 25 (K): N 115.739 115.739 119.603 -3.864 RESID 25 (K): HA 3.967 3.967 3.937 0.030 RESID 25 (K): C 178.575 178.575 179.243 -0.668 RESID 25 (K): CA 59.110 59.110 59.357 -0.247 RESID 25 (K): CB 30.272 30.272 31.904 -1.633 RESID 25 (K): H 7.628 7.628 8.152 -0.524 RESID 26 (V): N 118.900 118.900 120.801 -1.901 RESID 26 (V): HA 3.820 3.820 3.665 0.155 RESID 26 (V): C 177.236 177.236 177.654 -0.418 RESID 26 (V): CA 64.832 64.832 66.517 -1.685 RESID 26 (V): CB 30.841 30.841 32.016 -1.175 RESID 26 (V): H 7.537 7.537 7.672 -0.135 RESID 27 (V): N 119.604 119.604 119.371 0.233 RESID 27 (V): HA 2.972 2.972 3.527 -0.555 RESID 27 (V): C 179.196 179.196 177.657 1.539 RESID 27 (V): CA 65.553 65.553 65.584 -0.031 RESID 27 (V): CB 30.254 30.254 30.908 -0.654 RESID 27 (V): H 7.298 7.298 8.052 -0.754 RESID 28 (E): N 119.829 119.829 115.559 4.270 RESID 28 (E): HA 4.024 4.024 3.989 0.035 RESID 28 (E): C 178.030 178.030 177.761 0.269 RESID 28 (E): CA 58.974 58.974 58.099 0.875 RESID 28 (E): CB 29.235 29.235 29.630 -0.395 RESID 28 (E): H 8.147 8.147 7.647 0.500 RESID 29 (E): N 116.088 116.088 120.424 -4.336 RESID 29 (E): HA 4.135 4.135 4.084 0.051 RESID 29 (E): C 178.427 178.427 177.463 0.964 RESID 29 (E): CA 57.645 57.645 58.839 -1.194 RESID 29 (E): CB 31.579 31.579 29.995 1.584 RESID 29 (E): H 7.864 7.864 7.291 0.573 RESID 30 (K): N 115.033 115.033 118.350 -3.317 RESID 30 (K): HA 4.168 4.168 4.539 -0.371 RESID 30 (K): C 176.566 176.566 175.633 0.933 RESID 30 (K): CA 56.048 56.048 53.752 2.296 RESID 30 (K): CB 31.871 31.871 32.698 -0.827 RESID 30 (K): H 8.473 8.473 7.761 0.712 RESID 31 (A): N 122.614 122.614 122.074 0.540 RESID 31 (A): HA 3.836 3.836 3.869 -0.033 RESID 31 (A): C 174.036 174.036 176.097 -2.061 RESID 31 (A): CA 50.773 50.773 54.631 -3.858 RESID 31 (A): CB 17.970 17.970 17.729 0.241 RESID 31 (A): H 7.738 7.738 8.349 -0.611 RESID 32 (F): N 113.865 113.865 119.944 -6.079 RESID 32 (F): HA 4.503 4.503 4.727 -0.224 RESID 32 (F): C 174.507 174.507 174.668 -0.161 RESID 32 (F): CA 57.352 57.352 56.777 0.575 RESID 32 (F): CB 37.875 37.875 40.280 -2.405 RESID 32 (F): H 7.142 7.142 8.031 -0.889 RESID 33 (S): N 114.177 114.177 118.448 -4.271 RESID 33 (S): HA 4.717 4.717 4.544 0.173 RESID 33 (S): CA 56.181 56.181 57.780 -1.599 RESID 33 (S): CB 63.210 63.210 63.024 0.186 RESID 33 (S): H 7.142 7.142 7.696 -0.554 RESID 34 (P): HA 4.268 4.268 4.480 -0.212 RESID 34 (P): C 176.765 176.765 176.086 0.679 RESID 34 (P): CA 65.427 65.427 64.297 1.130 RESID 34 (P): CB 31.427 31.427 31.829 -0.402 RESID 35 (E): N 116.435 116.435 117.287 -0.852 RESID 35 (E): HA 4.147 4.147 4.400 -0.253 RESID 35 (E): C 179.543 179.543 178.342 1.201 RESID 35 (E): CA 59.110 59.110 57.533 1.577 RESID 35 (E): CB 29.821 29.821 29.275 0.546 RESID 35 (E): H 8.257 8.257 8.703 -0.446 RESID 36 (V): N 117.143 117.143 121.133 -3.990 RESID 36 (V): HA 3.856 3.856 3.873 -0.017 RESID 36 (V): C 178.699 178.699 177.597 1.102 RESID 36 (V): CA 65.846 65.846 65.445 0.401 RESID 36 (V): CB 31.286 31.286 31.441 -0.155 RESID 36 (V): H 8.243 8.243 7.564 0.679 RESID 37 (I): N 118.552 118.552 120.850 -2.298 RESID 37 (I): HA 3.965 3.965 3.822 0.143 RESID 37 (I): CA 66.003 66.003 65.965 0.038 RESID 37 (I): CB 41.537 41.537 34.537 7.000 RESID 37 (I): H 7.538 7.538 7.597 -0.059 RESID 38 (P): HA 4.446 4.446 4.301 0.145 RESID 38 (P): C 180.064 180.064 178.921 1.143 RESID 38 (P): CA 64.255 64.255 65.760 -1.505 RESID 38 (P): CB 30.254 30.254 31.321 -1.067 RESID 39 (M): N 115.427 115.427 118.701 -3.274 RESID 39 (M): HA 4.286 4.286 4.118 0.168 RESID 39 (M): C 175.624 175.624 178.552 -2.928 RESID 39 (M): CA 58.979 58.979 59.316 -0.337 RESID 39 (M): CB 32.013 32.013 32.677 -0.664 RESID 39 (M): H 7.038 7.038 7.748 -0.710 RESID 40 (F): N 121.364 121.364 117.914 3.450 RESID 40 (F): HA 4.404 4.404 4.198 0.206 RESID 40 (F): C 178.675 178.675 177.936 0.739 RESID 40 (F): CA 61.910 61.910 59.990 1.920 RESID 40 (F): CB 43.151 43.151 38.211 4.940 RESID 40 (F): H 8.832 8.832 8.742 0.090 RESID 41 (S): N 113.865 113.865 114.950 -1.085 RESID 41 (S): HA 3.806 3.806 4.090 -0.284 RESID 41 (S): C 175.748 175.748 175.978 -0.230 RESID 41 (S): CA 62.038 62.038 61.258 0.780 RESID 41 (S): CB 61.317 61.317 63.206 -1.889 RESID 41 (S): H 8.314 8.314 7.722 0.592 RESID 42 (A): N 121.676 121.676 122.101 -0.425 RESID 42 (A): HA 4.036 4.036 4.144 -0.108 RESID 42 (A): C 180.386 180.386 179.732 0.654 RESID 42 (A): CA 55.459 55.459 54.474 0.985 RESID 42 (A): CB 17.520 17.520 19.012 -1.492 RESID 42 (A): H 7.705 7.705 7.849 -0.144 RESID 43 (L): N 116.439 116.439 118.305 -1.866 RESID 43 (L): HA 4.102 4.102 4.175 -0.073 RESID 43 (L): C 176.393 176.393 177.824 -1.431 RESID 43 (L): CA 57.217 57.217 56.412 0.805 RESID 43 (L): CB 41.829 41.829 41.970 -0.141 RESID 43 (L): H 7.791 7.791 8.026 -0.235 RESID 44 (S): N 108.865 108.865 112.393 -3.528 RESID 44 (S): HA 3.986 3.986 4.086 -0.100 RESID 44 (S): C 174.656 174.656 174.097 0.559 RESID 44 (S): CA 58.974 58.974 59.519 -0.545 RESID 44 (S): CB 63.082 63.082 63.066 0.017 RESID 44 (S): H 7.054 7.054 7.713 -0.659 RESID 45 (E): N 124.801 124.801 121.028 3.773 RESID 45 (E): HA 3.977 3.977 4.107 -0.130 RESID 45 (E): C 178.079 178.079 177.071 1.008 RESID 45 (E): CA 57.806 57.806 57.176 0.630 RESID 45 (E): CB 28.496 28.496 29.038 -0.542 RESID 45 (E): H 7.027 7.027 7.293 -0.266 RESID 46 (G): N 114.559 114.559 110.736 3.823 RESID 46 (G): C 174.011 174.011 174.291 -0.280 RESID 46 (G): CA 45.344 45.344 45.228 0.116 RESID 46 (G): H 9.209 9.209 8.589 0.620 RESID 47 (A): N 119.177 119.177 123.998 -4.821 RESID 47 (A): HA 4.387 4.387 4.097 0.290 RESID 47 (A): C 178.055 178.055 177.218 0.837 RESID 47 (A): CA 52.373 52.373 52.327 0.046 RESID 47 (A): CB 18.556 18.556 19.461 -0.905 RESID 47 (A): H 7.377 7.377 7.676 -0.299 RESID 48 (T): N 109.408 109.408 118.111 -8.703 RESID 48 (T): HA 4.336 4.336 4.315 0.021 RESID 48 (T): CA 59.560 59.560 59.264 0.297 RESID 48 (T): CB 66.221 66.221 67.966 -1.745 RESID 48 (T): H 8.681 8.681 7.972 0.709 RESID 49 (P): C 176.690 176.690 176.617 0.073 RESID 50 (Q): N 117.614 117.614 115.739 1.875 RESID 50 (Q): HA 4.214 4.214 4.182 0.032 RESID 50 (Q): C 178.749 178.749 177.312 1.437 RESID 50 (Q): CA 58.705 58.705 57.938 0.767 RESID 50 (Q): CB 28.410 28.410 28.474 -0.064 RESID 50 (Q): H 8.129 8.129 7.776 0.353 RESID 51 (D): N 119.604 119.604 121.908 -2.304 RESID 51 (D): HA 4.308 4.308 4.353 -0.045 RESID 51 (D): C 178.203 178.203 178.037 0.166 RESID 51 (D): CA 57.806 57.806 57.060 0.746 RESID 51 (D): CB 42.573 42.573 40.392 2.181 RESID 51 (D): H 7.833 7.833 8.265 -0.432 RESID 52 (L): N 119.802 119.802 117.797 2.005 RESID 52 (L): HA 4.255 4.255 3.869 0.386 RESID 52 (L): C 178.898 178.898 178.509 0.389 RESID 52 (L): CA 57.220 57.220 58.263 -1.043 RESID 52 (L): CB 41.987 41.987 41.385 0.602 RESID 52 (L): H 8.414 8.414 7.572 0.842 RESID 53 (N): N 117.846 117.846 116.848 0.998 RESID 53 (N): HA 4.650 4.650 4.594 0.056 RESID 53 (N): C 178.030 178.030 177.300 0.730 RESID 53 (N): CA 57.001 57.001 56.420 0.581 RESID 53 (N): CB 37.143 37.143 38.562 -1.419 RESID 53 (N): H 8.406 8.406 8.181 0.225 RESID 54 (T): N 119.604 119.604 117.555 2.049 RESID 54 (T): HA 4.123 4.123 4.117 0.006 RESID 54 (T): C 178.055 178.055 176.212 1.843 RESID 54 (T): CA 66.825 66.825 66.886 -0.061 RESID 54 (T): CB 68.387 68.387 68.634 -0.247 RESID 54 (T): H 8.397 8.397 7.970 0.427 RESID 55 (M): N 121.361 121.361 118.930 2.431 RESID 55 (M): HA 4.042 4.042 3.659 0.383 RESID 55 (M): CA 60.146 60.146 58.670 1.476 RESID 55 (M): CB 32.599 32.599 31.866 0.733 RESID 55 (M): H 8.320 8.320 7.911 0.409 RESID 56 (L): N 120.658 120.658 117.405 3.253 RESID 56 (L): HA 4.403 4.403 4.268 0.135 RESID 56 (L): C 178.948 178.948 178.879 0.069 RESID 56 (L): CA 58.231 58.231 57.721 0.510 RESID 56 (L): CB 41.244 41.244 41.731 -0.487 RESID 56 (L): H 8.422 8.422 7.398 1.024 RESID 57 (N): N 115.427 115.427 118.504 -3.077 RESID 57 (N): HA 4.567 4.567 4.788 -0.221 RESID 57 (N): C 176.814 176.814 176.928 -0.114 RESID 57 (N): CA 55.009 55.009 55.210 -0.201 RESID 57 (N): CB 38.022 38.022 39.420 -1.398 RESID 57 (N): H 8.496 8.496 7.973 0.523 RESID 58 (T): N 111.517 111.517 118.164 -6.647 RESID 58 (T): HA 4.149 4.149 4.569 -0.420 RESID 58 (T): C 174.358 174.358 174.375 -0.017 RESID 58 (T): CA 64.381 64.381 62.662 1.719 RESID 58 (T): CB 68.775 68.775 68.777 -0.002 RESID 58 (T): H 7.516 7.516 8.187 -0.671 RESID 59 (V): N 119.955 119.955 120.764 -0.809 RESID 59 (V): HA 3.893 3.893 4.320 -0.427 RESID 59 (V): C 175.822 175.822 177.093 -1.271 RESID 59 (V): CA 62.624 62.624 63.635 -1.011 RESID 59 (V): CB 30.993 30.993 32.193 -1.200 RESID 59 (V): H 7.291 7.291 7.519 -0.228 RESID 60 (G): N 114.330 114.330 108.171 6.159 RESID 60 (G): CA 44.910 44.910 44.912 -0.002 RESID 60 (G): H 8.318 8.318 8.252 0.066 RESID 61 (G): N 108.705 108.705 108.177 0.528 RESID 61 (G): C 174.706 174.706 173.944 0.762 RESID 61 (G): CA 45.496 45.496 44.758 0.738 RESID 61 (G): H 8.290 8.290 8.207 0.083 RESID 62 (H): N 118.549 118.549 121.103 -2.554 RESID 62 (H): HA 4.636 4.636 4.911 -0.275 RESID 62 (H): C 175.078 175.078 175.551 -0.473 RESID 62 (H): CA 55.302 55.302 53.679 1.623 RESID 62 (H): CB 28.064 28.064 28.093 -0.029 RESID 62 (H): H 8.147 8.147 8.360 -0.212 RESID 63 (Q): N 119.604 119.604 124.385 -4.781 RESID 63 (Q): HA 4.184 4.184 3.942 0.242 RESID 63 (Q): C 178.352 178.352 177.024 1.328 RESID 63 (Q): CA 59.642 59.642 59.517 0.125 RESID 63 (Q): CB 28.098 28.098 27.689 0.409 RESID 63 (Q): H 8.405 8.405 8.249 0.156 RESID 64 (A): N 121.364 121.364 122.413 -1.049 RESID 64 (A): HA 4.097 4.097 4.056 0.041 RESID 64 (A): C 180.486 180.486 179.170 1.316 RESID 64 (A): CA 54.716 54.716 54.647 0.069 RESID 64 (A): CB 17.813 17.813 17.843 -0.030 RESID 64 (A): H 8.690 8.690 8.414 0.276 RESID 65 (A): N 121.676 121.676 121.328 0.348 RESID 65 (A): HA 3.938 3.938 4.005 -0.067 RESID 65 (A): C 179.196 179.196 179.707 -0.511 RESID 65 (A): CA 54.288 54.288 54.837 -0.549 RESID 65 (A): CB 18.399 18.399 18.404 -0.005 RESID 65 (A): H 7.954 7.954 7.566 0.388 RESID 66 (M): N 116.791 116.791 117.943 -1.152 RESID 66 (M): HA 4.277 4.277 4.066 0.211 RESID 66 (M): C 178.278 178.278 178.830 -0.552 RESID 66 (M): CA 55.894 55.894 58.834 -2.940 RESID 66 (M): CB 30.284 30.284 31.844 -1.560 RESID 66 (M): H 8.238 8.238 8.662 -0.424 RESID 67 (Q): N 119.955 119.955 118.674 1.281 RESID 67 (Q): HA 4.053 4.053 4.013 0.040 RESID 67 (Q): C 179.369 179.369 178.366 1.003 RESID 67 (Q): CA 58.705 58.705 59.064 -0.359 RESID 67 (Q): CB 27.473 27.473 28.574 -1.101 RESID 67 (Q): H 8.395 8.395 8.165 0.230 RESID 68 (M): N 119.955 119.955 119.794 0.161 RESID 68 (M): HA 4.198 4.198 4.118 0.080 RESID 68 (M): CA 58.393 58.393 58.717 -0.324 RESID 68 (M): CB 31.443 31.443 32.571 -1.128 RESID 68 (M): H 7.684 7.684 7.830 -0.146 RESID 69 (L): N 122.926 122.926 121.040 1.886 RESID 69 (L): HA 3.820 3.820 3.985 -0.165 RESID 69 (L): C 178.303 178.303 178.129 0.174 RESID 69 (L): CA 58.817 58.817 58.562 0.255 RESID 69 (L): CB 41.244 41.244 41.241 0.003 RESID 69 (L): H 8.385 8.385 8.358 0.027 RESID 70 (K): N 118.900 118.900 119.301 -0.401 RESID 70 (K): HA 3.968 3.968 3.875 0.093 RESID 70 (K): C 178.303 178.303 178.547 -0.244 RESID 70 (K): CA 59.402 59.402 59.293 0.109 RESID 70 (K): CB 31.871 31.871 31.688 0.183 RESID 70 (K): H 8.408 8.408 8.244 0.164 RESID 71 (E): N 118.549 118.549 118.453 0.096 RESID 71 (E): HA 4.075 4.075 4.041 0.034 RESID 71 (E): C 179.344 179.344 178.772 0.572 RESID 71 (E): CA 59.110 59.110 59.752 -0.642 RESID 71 (E): CB 28.357 28.357 29.595 -1.238 RESID 71 (E): H 8.146 8.146 7.997 0.149 RESID 72 (T): N 117.494 117.494 116.225 1.269 RESID 72 (T): HA 4.019 4.019 4.132 -0.113 RESID 72 (T): C 176.789 176.789 176.737 0.052 RESID 72 (T): CA 66.589 66.589 66.585 0.004 RESID 72 (T): CB 69.068 69.068 68.701 0.367 RESID 72 (T): H 7.792 7.792 7.976 -0.184 RESID 73 (I): N 121.364 121.364 120.990 0.374 RESID 73 (I): HA 3.542 3.542 3.638 -0.096 RESID 73 (I): C 176.938 176.938 177.468 -0.530 RESID 73 (I): CA 61.390 61.390 64.473 -3.083 RESID 73 (I): CB 37.143 37.143 37.014 0.129 RESID 73 (I): H 8.314 8.314 8.368 -0.054 RESID 74 (N): N 115.739 115.739 119.106 -3.367 RESID 74 (N): HA 4.052 4.052 4.438 -0.386 RESID 74 (N): C 178.253 178.253 177.726 0.527 RESID 74 (N): CA 56.631 56.631 56.856 -0.225 RESID 74 (N): CB 37.802 37.802 38.599 -0.798 RESID 74 (N): H 8.521 8.521 8.344 0.177 RESID 75 (E): N 121.972 121.972 119.626 2.346 RESID 75 (E): HA 4.088 4.088 4.015 0.073 RESID 75 (E): C 178.724 178.724 178.827 -0.103 RESID 75 (E): CA 59.110 59.110 59.412 -0.302 RESID 75 (E): CB 28.586 28.586 28.878 -0.292 RESID 75 (E): H 7.860 7.860 8.199 -0.339 RESID 76 (E): N 121.051 121.051 119.626 1.425 RESID 76 (E): HA 4.504 4.504 3.719 0.785 RESID 76 (E): C 178.600 178.600 178.544 0.056 RESID 76 (E): CA 57.806 57.806 58.759 -0.953 RESID 76 (E): CB 30.272 30.272 28.402 1.870 RESID 76 (E): H 8.291 8.291 7.764 0.527 RESID 77 (A): N 122.614 122.614 121.018 1.596 RESID 77 (A): HA 3.822 3.822 4.502 -0.680 RESID 77 (A): C 178.724 178.724 179.796 -1.072 RESID 77 (A): CA 53.702 53.702 54.892 -1.190 RESID 77 (A): CB 16.799 16.799 18.386 -1.587 RESID 77 (A): H 8.253 8.253 7.915 0.338 RESID 78 (A): N 118.900 118.900 122.157 -3.257 RESID 78 (A): HA 4.275 4.275 3.986 0.289 RESID 78 (A): C 180.585 180.585 179.481 1.104 RESID 78 (A): CA 53.838 53.838 55.154 -1.316 RESID 78 (A): CB 18.556 18.556 18.498 0.058 RESID 78 (A): H 7.579 7.579 7.939 -0.360 RESID 79 (E): N 122.416 122.416 118.331 4.085 RESID 79 (E): HA 4.119 4.119 4.014 0.105 RESID 79 (E): C 176.268 176.268 178.565 -2.297 RESID 79 (E): CA 58.524 58.524 58.957 -0.433 RESID 79 (E): CB 28.650 28.650 29.329 -0.680 RESID 79 (E): H 7.879 7.879 8.094 -0.215 RESID 80 (W): N 122.416 122.416 122.647 -0.231 RESID 80 (W): HA 4.184 4.184 4.362 -0.178 RESID 80 (W): C 179.517 179.517 178.052 1.465 RESID 80 (W): CA 61.160 61.160 60.721 0.439 RESID 80 (W): H 8.279 8.279 8.152 0.127 RESID 81 (D): N 119.489 119.489 120.323 -0.834 RESID 81 (D): HA 4.385 4.385 3.475 0.910 RESID 81 (D): C 178.774 178.774 177.324 1.450 RESID 81 (D): CA 57.059 57.059 56.507 0.552 RESID 81 (D): CB 40.230 40.230 40.940 -0.710 RESID 81 (D): H 8.140 8.140 8.129 0.011 RESID 82 (R): N 119.252 119.252 118.240 1.012 RESID 82 (R): HA 3.986 3.986 4.057 -0.071 RESID 82 (R): C 178.005 178.005 177.509 0.496 RESID 82 (R): CA 58.817 58.817 57.898 0.919 RESID 82 (R): CB 30.407 30.407 30.305 0.102 RESID 82 (R): H 7.836 7.836 7.575 0.261 RESID 83 (L): N 118.239 118.239 120.027 -1.788 RESID 83 (L): HA 3.903 3.903 4.352 -0.449 RESID 83 (L): C 175.723 175.723 176.682 -0.959 RESID 83 (L): CA 55.461 55.461 56.423 -0.962 RESID 83 (L): CB 42.122 42.122 43.077 -0.955 RESID 83 (L): H 7.548 7.548 7.769 -0.221 RESID 84 (H): N 117.143 117.143 118.017 -0.874 RESID 84 (H): HA 4.717 4.717 4.954 -0.237 RESID 84 (H): CA 52.666 52.666 52.894 -0.228 RESID 84 (H): CB 26.737 26.737 30.171 -3.433 RESID 84 (H): H 7.790 7.790 8.101 -0.311 RESID 85 (P): HA 4.484 4.484 4.284 0.200 RESID 85 (P): C 177.385 177.385 175.410 1.975 RESID 85 (P): CA 63.082 63.082 62.981 0.101 RESID 85 (P): CB 31.427 31.427 31.407 0.020 RESID 86 (V): N 120.114 120.114 123.462 -3.348 RESID 86 (V): HA 3.979 3.979 3.964 0.015 RESID 86 (V): C 176.194 176.194 174.757 1.437 RESID 86 (V): CA 61.745 61.745 62.054 -0.309 RESID 86 (V): CB 32.164 32.164 32.189 -0.025 RESID 86 (V): H 8.153 8.153 7.697 0.456 RESID 87 (H): N 124.489 124.489 126.740 -2.251 RESID 87 (H): HA 4.584 4.584 4.554 0.030 RESID 87 (H): C 174.110 174.110 173.468 0.642 RESID 87 (H): CA 55.009 55.009 56.447 -1.438 RESID 87 (H): CB 28.357 28.357 31.829 -3.472 RESID 87 (H): H 8.904 8.904 8.544 0.360 RESID 88 (A): N 126.988 126.988 127.949 -0.961 RESID 88 (A): HA 4.302 4.302 5.026 -0.724 RESID 88 (A): C 177.360 177.360 175.974 1.386 RESID 88 (A): CA 51.202 51.202 50.717 0.485 RESID 88 (A): CB 18.399 18.399 21.204 -2.805 RESID 88 (A): H 8.474 8.474 8.318 0.156 RESID 89 (G): N 108.584 108.584 106.445 2.139 RESID 89 (G): CA 44.323 44.323 43.655 0.668 RESID 89 (G): H 8.023 8.023 8.378 -0.355 RESID 90 (P): HA 4.491 4.491 4.503 -0.012 RESID 90 (P): C 176.616 176.616 176.341 0.275 RESID 90 (P): CA 62.917 62.917 62.892 0.025 RESID 90 (P): CB 32.164 32.164 32.383 -0.218 RESID 91 (I): N 121.361 121.361 123.108 -1.747 RESID 91 (I): HA 4.163 4.163 3.926 0.237 RESID 91 (I): C 175.624 175.624 176.169 -0.545 RESID 91 (I): CA 59.402 59.402 61.644 -2.242 RESID 91 (I): CB 38.608 38.608 37.124 1.484 RESID 91 (I): H 8.171 8.171 8.446 -0.275 RESID 92 (A): N 130.113 130.113 133.174 -3.061 RESID 92 (A): HA 4.451 4.451 4.894 -0.443 RESID 92 (A): CA 50.773 50.773 49.780 0.993 RESID 92 (A): CB 16.349 16.349 20.406 -4.057 RESID 92 (A): H 8.306 8.306 8.475 -0.169 RESID 93 (P): HA 4.366 4.366 4.454 -0.088 RESID 93 (P): C 178.055 178.055 177.262 0.793 RESID 93 (P): CA 63.503 63.503 64.021 -0.518 RESID 93 (P): CB 30.407 30.407 30.783 -0.376 RESID 94 (G): N 111.052 111.052 113.413 -2.361 RESID 94 (G): C 174.036 174.036 173.769 0.267 RESID 94 (G): CA 45.051 45.051 44.743 0.308 RESID 94 (G): H 8.653 8.653 8.753 -0.100 RESID 95 (Q): N 119.177 119.177 120.243 -1.066 RESID 95 (Q): HA 4.484 4.484 4.547 -0.063 RESID 95 (Q): C 175.003 175.003 174.570 0.433 RESID 95 (Q): CA 54.289 54.289 54.967 -0.678 RESID 95 (Q): CB 27.929 27.929 30.855 -2.926 RESID 95 (Q): H 7.775 7.775 7.829 -0.054 RESID 96 (M): N 120.427 120.427 123.458 -3.031 RESID 96 (M): HA 4.368 4.368 4.448 -0.080 RESID 96 (M): C 175.946 175.946 175.994 -0.048 RESID 96 (M): CA 54.289 54.289 54.853 -0.564 RESID 96 (M): CB 34.372 34.372 33.394 0.978 RESID 96 (M): H 8.408 8.408 8.523 -0.115 RESID 97 (R): N 122.926 122.926 124.291 -1.365 RESID 97 (R): HA 4.456 4.456 4.650 -0.194 RESID 97 (R): C 174.706 174.706 175.030 -0.324 RESID 97 (R): CA 54.645 54.645 54.934 -0.290 RESID 97 (R): CB 30.272 30.272 33.190 -2.918 RESID 97 (R): H 8.694 8.694 8.689 0.005 RESID 98 (E): N 123.119 123.119 121.006 2.113 RESID 98 (E): HA 4.336 4.336 4.750 -0.414 RESID 98 (E): CA 53.838 53.838 53.408 0.430 RESID 98 (E): CB 29.082 29.082 29.832 -0.750 RESID 98 (E): H 8.695 8.695 8.912 -0.217 RESID 99 (P): HA 4.190 4.190 4.530 -0.340 RESID 99 (P): C 177.186 177.186 176.310 0.876 RESID 99 (P): CA 62.489 62.489 62.987 -0.498 RESID 99 (P): CB 33.772 33.772 32.270 1.502 RESID 100 (R): N 121.713 121.713 124.811 -3.098 RESID 100 (R): HA 4.725 4.725 4.799 -0.074 RESID 100 (R): CA 52.959 52.959 54.796 -1.837 RESID 100 (R): CB 28.514 28.514 31.632 -3.118 RESID 100 (R): H 9.784 9.784 8.339 1.445 RESID 101 (G): N 117.130 117.130 108.639 8.491 RESID 101 (G): C 175.896 175.896 176.061 -0.165 RESID 101 (G): CA 48.427 48.427 48.004 0.423 RESID 101 (G): H 7.330 7.330 9.385 -2.055 RESID 102 (S): N 114.490 114.490 116.208 -1.718 RESID 102 (S): HA 4.117 4.117 4.186 -0.069 RESID 102 (S): C 176.715 176.715 176.191 0.524 RESID 102 (S): CA 60.867 60.867 61.552 -0.685 RESID 102 (S): CB 62.489 62.489 62.589 -0.100 RESID 102 (S): H 9.209 9.209 8.568 0.641 RESID 103 (D): N 122.768 122.768 122.673 0.095 RESID 103 (D): HA 4.351 4.351 4.682 -0.331 RESID 103 (D): C 179.667 179.667 178.922 0.745 RESID 103 (D): CA 56.634 56.634 57.116 -0.482 RESID 103 (D): CB 35.530 35.530 40.910 -5.380 RESID 103 (D): H 7.060 7.060 7.777 -0.717 RESID 104 (I): N 124.176 124.176 120.889 3.287 RESID 104 (I): HA 2.989 2.989 3.588 -0.599 RESID 104 (I): C 172.498 172.498 176.294 -3.796 RESID 104 (I): CA 63.439 63.439 64.634 -1.195 RESID 104 (I): CB 39.544 39.544 37.718 1.826 RESID 104 (I): H 7.218 7.218 8.157 -0.939 RESID 105 (A): N 111.869 111.869 119.157 -7.288 RESID 105 (A): HA 2.258 2.258 3.728 -1.470 RESID 105 (A): C 177.112 177.112 177.496 -0.384 RESID 105 (A): CA 49.599 49.599 52.167 -2.568 RESID 105 (A): CB 17.227 17.227 19.561 -2.334 RESID 105 (A): H 6.879 6.879 7.678 -0.799 RESID 106 (G): N 101.366 101.366 106.776 -5.410 RESID 106 (G): C 173.614 173.614 174.580 -0.966 RESID 106 (G): H 6.865 6.865 7.769 -0.904 RESID 107 (T): N 112.924 112.924 115.591 -2.667 RESID 107 (T): HA 4.634 4.634 4.272 0.362 RESID 107 (T): C 176.913 176.913 175.145 1.768 RESID 107 (T): CA 63.210 63.210 64.774 -1.564 RESID 107 (T): CB 69.360 69.360 69.779 -0.419 RESID 107 (T): H 8.137 8.137 7.796 0.341 RESID 108 (T): N 105.428 105.428 110.735 -5.307 RESID 108 (T): HA 4.549 4.549 4.536 0.013 RESID 108 (T): C 173.068 173.068 174.010 -0.942 RESID 108 (T): CA 60.574 60.574 61.019 -0.445 RESID 108 (T): CB 68.775 68.775 69.512 -0.737 RESID 108 (T): H 7.045 7.045 7.917 -0.872 RESID 109 (S): N 111.365 111.365 118.603 -7.238 RESID 109 (S): HA 5.165 5.165 4.573 0.592 RESID 109 (S): C 173.962 173.962 174.187 -0.225 RESID 109 (S): CA 53.252 53.252 58.597 -5.345 RESID 109 (S): CB 66.139 66.139 64.064 2.075 RESID 109 (S): H 7.040 7.040 8.216 -1.176 RESID 110 (T): N 112.221 112.221 116.709 -4.488 RESID 110 (T): HA 4.592 4.592 4.599 -0.007 RESID 110 (T): C 175.698 175.698 174.870 0.828 RESID 110 (T): CA 59.110 59.110 60.832 -1.722 RESID 110 (T): CB 70.104 70.104 71.478 -1.373 RESID 110 (T): H 8.663 8.663 8.388 0.275 RESID 111 (L): N 121.676 121.676 124.070 -2.394 RESID 111 (L): HA 4.009 4.009 3.958 0.051 RESID 111 (L): C 177.881 177.881 178.731 -0.850 RESID 111 (L): CA 57.938 57.938 59.170 -1.232 RESID 111 (L): CB 40.591 40.591 41.296 -0.705 RESID 111 (L): H 8.697 8.697 8.869 -0.172 RESID 112 (Q): N 114.490 114.490 118.300 -3.810 RESID 112 (Q): HA 3.853 3.853 3.949 -0.096 RESID 112 (Q): C 179.394 179.394 177.963 1.431 RESID 112 (Q): CA 59.565 59.565 58.795 0.770 RESID 112 (Q): CB 27.910 27.910 27.371 0.539 RESID 112 (Q): H 8.089 8.089 8.790 -0.701 RESID 113 (E): N 119.877 119.877 120.876 -0.999 RESID 113 (E): HA 3.323 3.323 3.967 -0.644 RESID 113 (E): C 177.059 177.059 178.972 -1.913 RESID 113 (E): H 7.680 7.680 8.330 -0.650 RESID 114 (Q): N 116.439 116.439 119.418 -2.979 RESID 114 (Q): HA 4.207 4.207 4.001 0.206 RESID 114 (Q): C 178.749 178.749 178.473 0.276 RESID 114 (Q): CA 58.974 58.974 59.761 -0.787 RESID 114 (Q): CB 29.528 29.528 28.639 0.889 RESID 114 (Q): H 7.804 7.804 8.370 -0.566 RESID 115 (I): N 117.302 117.302 118.942 -1.640 RESID 115 (I): HA 3.919 3.919 3.831 0.088 RESID 115 (I): C 179.468 179.468 178.141 1.327 RESID 115 (I): CA 62.489 62.489 64.036 -1.547 RESID 115 (I): CB 37.729 37.729 37.297 0.432 RESID 115 (I): H 8.498 8.498 8.233 0.265 RESID 116 (G): N 119.604 119.604 107.531 12.073 RESID 116 (G): C 175.946 175.946 175.332 0.614 RESID 116 (G): CA 48.430 48.430 46.777 1.653 RESID 116 (G): H 8.169 8.169 8.075 0.094 RESID 117 (W): N 121.361 121.361 121.931 -0.570 RESID 117 (W): HA 4.435 4.435 4.411 0.024 RESID 117 (W): C 178.848 178.848 178.782 0.066 RESID 117 (W): CA 62.496 62.496 58.722 3.774 RESID 117 (W): CB 27.323 27.323 30.095 -2.772 RESID 117 (W): H 8.273 8.273 7.833 0.440 RESID 118 (M): N 116.439 116.439 118.913 -2.474 RESID 118 (M): HA 4.051 4.051 4.169 -0.118 RESID 118 (M): C 177.286 177.286 177.640 -0.354 RESID 118 (M): CA 59.565 59.565 59.024 0.541 RESID 118 (M): CB 29.668 29.668 32.462 -2.795 RESID 118 (M): H 8.514 8.514 8.190 0.324 RESID 119 (T): N 103.866 103.866 111.694 -7.828 RESID 119 (T): HA 4.616 4.616 4.221 0.395 RESID 119 (T): C 173.565 173.565 174.826 -1.261 RESID 119 (T): CA 60.574 60.574 63.374 -2.800 RESID 119 (T): CB 69.946 69.946 69.222 0.724 RESID 119 (T): H 7.817 7.817 7.910 -0.093 RESID 120 (H): N 123.205 123.205 118.742 4.463 RESID 120 (H): HA 4.285 4.285 4.878 -0.593 RESID 120 (H): C 171.878 171.878 173.772 -1.894 RESID 120 (H): CA 56.634 56.634 54.053 2.581 RESID 120 (H): H 7.052 7.052 7.707 -0.655 RESID 121 (N): N 119.955 119.955 118.321 1.634 RESID 121 (N): HA 5.079 5.079 5.204 -0.125 RESID 121 (N): CA 48.859 48.859 50.868 -2.009 RESID 121 (N): CB 39.193 39.193 39.473 -0.280 RESID 121 (N): H 7.538 7.538 8.503 -0.965 RESID 122 (P): CB 33.096 33.096 31.181 1.915 RESID 123 (P): HA 4.539 4.539 4.467 0.072 RESID 123 (P): C 176.070 176.070 175.650 0.420 RESID 123 (P): CA 63.668 63.668 63.376 0.292 RESID 123 (P): CB 31.427 31.427 31.022 0.405 RESID 124 (I): N 122.416 122.416 124.661 -2.245 RESID 124 (I): HA 4.185 4.185 4.302 -0.117 RESID 124 (I): CA 59.110 59.110 57.971 1.139 RESID 124 (I): CB 39.193 39.193 37.882 1.311 RESID 124 (I): H 8.276 8.276 7.615 0.661 RESID 125 (P): HA 4.335 4.335 4.442 -0.107 RESID 125 (P): C 176.614 176.614 177.532 -0.918 RESID 125 (P): CA 61.910 61.910 62.302 -0.392 RESID 125 (P): CB 34.358 34.358 32.007 2.351 RESID 126 (V): N 115.115 115.115 119.972 -4.857 RESID 126 (V): HA 3.492 3.492 3.790 -0.298 RESID 126 (V): C 176.393 176.393 177.124 -0.731 RESID 126 (V): CA 64.246 64.246 63.637 0.609 RESID 126 (V): CB 29.668 29.668 31.652 -1.984 RESID 126 (V): H 8.987 8.987 8.168 0.819 RESID 127 (G): N 106.990 106.990 108.420 -1.430 RESID 127 (G): CA 46.516 46.516 46.359 0.157 RESID 127 (G): H 7.916 7.916 8.082 -0.166 RESID 128 (E): N 121.676 121.676 123.174 -1.498 RESID 128 (E): HA 4.002 4.002 3.942 0.060 RESID 128 (E): C 179.444 179.444 178.343 1.101 RESID 128 (E): CA 58.817 58.817 58.949 -0.132 RESID 128 (E): CB 29.082 29.082 28.735 0.347 RESID 128 (E): H 7.403 7.403 8.812 -1.409 RESID 129 (I): N 121.010 121.010 116.122 4.888 RESID 129 (I): HA 3.188 3.188 3.171 0.017 RESID 129 (I): C 175.971 175.971 176.727 -0.756 RESID 129 (I): CA 65.846 65.846 63.641 2.205 RESID 129 (I): CB 39.058 39.058 36.708 2.350 RESID 129 (I): H 8.152 8.152 7.005 1.147 RESID 130 (Y): N 116.364 116.364 121.637 -5.273 RESID 130 (Y): HA 3.623 3.623 3.987 -0.364 RESID 130 (Y): C 178.526 178.526 177.651 0.875 RESID 130 (Y): H 7.470 7.470 7.154 0.316 RESID 131 (K): N 116.791 116.791 118.067 -1.276 RESID 131 (K): HA 3.678 3.678 3.850 -0.172 RESID 131 (K): C 177.608 177.608 178.942 -1.334 RESID 131 (K): CA 60.731 60.731 59.759 0.972 RESID 131 (K): CB 31.871 31.871 31.825 0.046 RESID 131 (K): H 7.896 7.896 8.561 -0.665 RESID 132 (R): N 117.302 117.302 120.672 -3.370 RESID 132 (R): HA 4.102 4.102 3.974 0.128 RESID 132 (R): CA 58.388 58.388 59.339 -0.951 RESID 132 (R): CB 28.943 28.943 29.637 -0.693 RESID 132 (R): H 7.443 7.443 7.616 -0.173 RESID 133 (W): N 121.361 121.361 118.192 3.169 RESID 133 (W): HA 4.670 4.670 4.517 0.153 RESID 133 (W): C 178.129 178.129 179.119 -0.990 RESID 133 (W): CA 59.110 59.110 58.328 0.782 RESID 133 (W): CB 27.929 27.929 28.475 -0.546 RESID 133 (W): H 8.062 8.062 7.655 0.407 RESID 134 (I): N 119.252 119.252 120.217 -0.965 RESID 134 (I): HA 3.542 3.542 3.415 0.127 RESID 134 (I): C 178.129 178.129 178.319 -0.190 RESID 134 (I): CA 65.553 65.553 65.931 -0.378 RESID 134 (I): CB 37.875 37.875 37.633 0.242 RESID 134 (I): H 8.416 8.416 8.332 0.084 RESID 135 (I): N 121.051 121.051 119.391 1.660 RESID 135 (I): HA 3.471 3.471 3.580 -0.109 RESID 135 (I): C 178.625 178.625 177.931 0.694 RESID 135 (I): CA 65.418 65.418 65.471 -0.053 RESID 135 (I): CB 38.472 38.472 37.730 0.742 RESID 135 (I): H 8.681 8.681 8.202 0.479 RESID 136 (L): N 121.715 121.715 120.605 1.110 RESID 136 (L): HA 4.254 4.254 3.888 0.366 RESID 136 (L): C 180.560 180.560 178.965 1.595 RESID 136 (L): CA 58.817 58.817 58.808 0.009 RESID 136 (L): CB 41.244 41.244 41.709 -0.465 RESID 136 (L): H 8.291 8.291 8.151 0.140 RESID 137 (G): N 107.650 107.650 106.224 1.426 RESID 137 (G): C 175.351 175.351 175.825 -0.474 RESID 137 (G): CA 44.916 44.916 47.188 -2.272 RESID 137 (G): H 8.020 8.020 8.110 -0.090 RESID 138 (L): N 121.051 121.051 121.996 -0.945 RESID 138 (L): HA 3.936 3.936 3.747 0.189 RESID 138 (L): C 178.699 178.699 178.978 -0.279 RESID 138 (L): CA 58.974 58.974 58.177 0.797 RESID 138 (L): CB 41.355 41.355 41.353 0.002 RESID 138 (L): H 9.388 9.388 7.867 1.521 RESID 139 (N): N 115.739 115.739 117.043 -1.304 RESID 139 (N): HA 4.372 4.372 4.341 0.031 RESID 139 (N): C 177.583 177.583 177.531 0.052 RESID 139 (N): CA 57.645 57.645 56.146 1.499 RESID 139 (N): CB 38.388 38.388 38.268 0.120 RESID 139 (N): H 8.476 8.476 8.337 0.139 RESID 140 (K): N 119.252 119.252 120.393 -1.141 RESID 140 (K): HA 4.096 4.096 3.998 0.098 RESID 140 (K): C 177.558 177.558 179.010 -1.452 RESID 140 (K): CA 59.565 59.565 59.514 0.051 RESID 140 (K): CB 32.599 32.599 32.602 -0.003 RESID 140 (K): H 7.523 7.523 7.523 -0.000 RESID 141 (I): N 120.307 120.307 120.532 -0.225 RESID 141 (I): HA 3.753 3.753 3.621 0.132 RESID 141 (I): C 178.055 178.055 177.565 0.490 RESID 141 (I): CA 65.854 65.854 65.498 0.356 RESID 141 (I): CB 37.887 37.887 37.842 0.045 RESID 141 (I): H 7.690 7.690 8.429 -0.739 RESID 142 (V): N 118.900 118.900 119.270 -0.370 RESID 142 (V): HA 3.964 3.964 3.052 0.912 RESID 142 (V): C 178.179 178.179 177.442 0.737 RESID 142 (V): CA 64.862 64.862 65.698 -0.836 RESID 142 (V): CB 31.579 31.579 31.551 0.028 RESID 142 (V): H 8.565 8.565 8.014 0.551 RESID 143 (R): N 117.846 117.846 118.409 -0.563 RESID 143 (R): HA 4.133 4.133 4.160 -0.027 RESID 143 (R): C 178.699 178.699 178.341 0.358 RESID 143 (R): CA 58.393 58.393 58.338 0.055 RESID 143 (R): H 7.442 7.442 7.643 -0.201 RESID 144 (M): N 117.846 117.846 116.660 1.186 RESID 144 (M): HA 4.177 4.177 4.108 0.069 RESID 144 (M): C 176.715 176.715 177.061 -0.346 RESID 144 (M): CA 57.059 57.059 57.613 -0.554 RESID 144 (M): CB 32.599 32.599 32.956 -0.357 RESID 144 (M): H 7.772 7.772 7.410 0.362 RESID 145 (Y): N 116.989 116.989 109.163 7.826 RESID 145 (Y): HA 4.567 4.567 4.808 -0.241 RESID 145 (Y): C 175.673 175.673 175.622 0.051 RESID 145 (Y): CA 57.806 57.806 55.267 2.539 RESID 145 (Y): CB 38.461 38.461 38.648 -0.187 RESID 145 (Y): H 7.903 7.903 6.692 1.211 RESID 146 (S): N 117.315 117.315 115.830 1.485 RESID 146 (S): HA 4.753 4.753 4.966 -0.213 RESID 146 (S): CA 55.888 55.888 54.705 1.183 RESID 146 (S): CB 63.503 63.503 63.702 -0.199 RESID 146 (S): H 7.782 7.782 7.541 0.241 RESID 147 (P): HA 4.112 4.112 4.441 -0.329 RESID 147 (P): C 177.360 177.360 177.401 -0.041 RESID 147 (P): CA 62.489 62.489 64.822 -2.333 RESID 147 (P): CB 31.142 31.142 32.221 -1.079 RESID 148 (T): N 114.330 114.330 108.412 5.918 RESID 148 (T): HA 4.215 4.215 4.449 -0.234 RESID 148 (T): C 174.234 174.234 175.347 -1.113 RESID 148 (T): CA 61.910 61.910 62.272 -0.362 RESID 148 (T): CB 68.944 68.944 69.212 -0.268 RESID 148 (T): H 8.090 8.090 8.214 -0.124 RESID 149 (S): N 116.989 116.989 118.218 -1.229 RESID 149 (S): HA 4.455 4.455 4.393 0.062 RESID 149 (S): C 178.575 178.575 176.183 2.392 RESID 149 (S): CA 57.499 57.499 61.172 -3.672 RESID 149 (S): CB 64.089 64.089 63.057 1.032 RESID 149 (S): H 8.250 8.250 8.057 0.193 RESID 150 (I): N 122.301 122.301 121.529 0.772 RESID 150 (I): HA 4.074 4.074 3.786 0.288 RESID 150 (I): C 178.451 178.451 178.105 0.346 RESID 150 (I): CA 60.867 60.867 64.222 -3.355 RESID 150 (I): CB 40.220 40.220 37.056 3.163 RESID 150 (I): H 7.877 7.877 8.399 -0.522 RESID 151 (L): N 118.864 118.864 118.134 0.730 RESID 151 (L): HA 3.853 3.853 4.264 -0.411 RESID 151 (L): C 177.608 177.608 177.012 0.596 RESID 151 (L): CA 57.217 57.217 57.172 0.045 RESID 151 (L): CB 40.788 40.788 41.183 -0.395 RESID 151 (L): H 7.544 7.544 7.810 -0.266 RESID 152 (D): N 115.736 115.736 118.156 -2.420 RESID 152 (D): HA 4.624 4.624 4.520 0.104 RESID 152 (D): C 175.772 175.772 176.780 -1.008 RESID 152 (D): CA 53.252 53.252 55.713 -2.461 RESID 152 (D): CB 40.410 40.410 41.292 -0.882 RESID 152 (D): H 7.610 7.610 8.106 -0.496 RESID 153 (I): N 121.699 121.699 122.277 -0.578 RESID 153 (I): HA 4.151 4.151 4.481 -0.330 RESID 153 (I): C 173.713 173.713 174.398 -0.685 RESID 153 (I): CA 59.402 59.402 60.877 -1.475 RESID 153 (I): CB 35.093 35.093 38.047 -2.954 RESID 153 (I): H 7.406 7.406 7.504 -0.098 RESID 154 (R): N 124.877 124.877 125.949 -1.072 RESID 154 (R): HA 4.750 4.750 4.614 0.136 RESID 154 (R): C 175.723 175.723 174.664 1.059 RESID 154 (R): CA 53.838 53.838 54.596 -0.758 RESID 154 (R): CB 30.272 30.272 33.195 -2.923 RESID 154 (R): H 8.193 8.193 7.987 0.206 RESID 155 (Q): N 126.363 126.363 123.933 2.430 RESID 155 (Q): HA 3.720 3.720 4.278 -0.558 RESID 155 (Q): C 177.037 177.037 174.889 2.148 RESID 155 (Q): CA 54.875 54.875 54.287 0.588 RESID 155 (Q): CB 26.151 26.151 28.243 -2.092 RESID 155 (Q): H 7.647 7.647 8.089 -0.442 RESID 156 (G): N 116.439 116.439 111.561 4.878 RESID 156 (G): CA 44.465 44.465 42.236 2.229 RESID 156 (G): H 9.772 9.772 8.342 1.430 RESID 157 (P): HA 4.372 4.372 4.383 -0.011 RESID 157 (P): C 178.551 178.551 177.006 1.545 RESID 157 (P): CA 64.832 64.832 64.086 0.746 RESID 157 (P): CB 30.857 30.857 32.195 -1.338 RESID 158 (K): N 116.364 116.364 117.939 -1.575 RESID 158 (K): HA 4.277 4.277 4.461 -0.184 RESID 158 (K): C 175.499 175.499 175.421 0.078 RESID 158 (K): CA 54.423 54.423 55.972 -1.549 RESID 158 (K): CB 31.427 31.427 33.066 -1.639 RESID 158 (K): H 8.511 8.511 8.581 -0.070 RESID 159 (E): N 125.580 125.580 119.108 6.472 RESID 159 (E): HA 4.537 4.537 4.791 -0.254 RESID 159 (E): CA 54.874 54.874 53.137 1.737 RESID 159 (E): CB 30.993 30.993 30.615 0.378 RESID 159 (E): H 6.922 6.922 7.609 -0.687 RESID 160 (P): HA 4.556 4.556 4.631 -0.075 RESID 160 (P): C 177.410 177.410 176.826 0.584 RESID 161 (F): N 128.041 128.041 128.366 -0.325 RESID 161 (F): HA 4.381 4.381 4.277 0.104 RESID 161 (F): C 176.740 176.740 176.995 -0.255 RESID 161 (F): CA 61.910 61.910 60.198 1.712 RESID 161 (F): CB 38.608 38.608 39.575 -0.967 RESID 161 (F): H 9.424 9.424 9.092 0.332 RESID 162 (R): N 115.115 115.115 119.858 -4.743 RESID 162 (R): HA 3.711 3.711 3.940 -0.229 RESID 162 (R): C 177.162 177.162 177.960 -0.798 RESID 162 (R): CA 59.695 59.695 60.373 -0.678 RESID 162 (R): CB 29.646 29.646 29.409 0.237 RESID 162 (R): H 8.989 8.989 8.539 0.450 RESID 163 (D): N 118.239 118.239 117.867 0.372 RESID 163 (D): HA 4.302 4.302 4.354 -0.052 RESID 163 (D): C 178.055 178.055 178.451 -0.396 RESID 163 (D): CA 56.474 56.474 58.094 -1.620 RESID 163 (D): CB 39.644 39.644 40.092 -0.448 RESID 163 (D): H 6.863 6.863 8.411 -1.548 RESID 164 (Y): N 124.174 124.174 119.549 4.625 RESID 164 (Y): HA 4.455 4.455 4.124 0.331 RESID 164 (Y): C 177.459 177.459 177.923 -0.464 RESID 164 (Y): CA 57.217 57.217 61.768 -4.551 RESID 164 (Y): CB 37.729 37.729 38.334 -0.605 RESID 164 (Y): H 7.469 7.469 7.741 -0.272 RESID 165 (V): N 119.955 119.955 118.735 1.220 RESID 165 (V): HA 2.690 2.690 3.375 -0.685 RESID 165 (V): C 177.658 177.658 177.531 0.127 RESID 165 (V): CA 66.013 66.013 66.247 -0.234 RESID 165 (V): CB 30.857 30.857 31.019 -0.162 RESID 165 (V): H 8.153 8.153 8.104 0.049 RESID 166 (D): N 117.302 117.302 119.912 -2.610 RESID 166 (D): HA 4.389 4.389 3.950 0.439 RESID 166 (D): C 176.219 176.219 178.182 -1.963 RESID 166 (D): CA 57.220 57.220 57.193 0.027 RESID 166 (D): CB 40.220 40.220 40.748 -0.528 RESID 166 (D): H 7.444 7.444 7.709 -0.265 RESID 167 (R): N 119.489 119.489 118.707 0.782 RESID 167 (R): HA 4.114 4.114 3.989 0.125 RESID 167 (R): C 176.293 176.293 178.574 -2.281 RESID 167 (R): CA 59.402 59.402 58.210 1.192 RESID 167 (R): CB 30.114 30.114 29.940 0.174 RESID 167 (R): H 7.845 7.845 7.475 0.370 RESID 168 (F): N 123.864 123.864 122.835 1.029 RESID 168 (F): HA 3.804 3.804 4.085 -0.281 RESID 168 (F): C 177.087 177.087 176.698 0.389 RESID 168 (F): CA 61.453 61.453 62.161 -0.708 RESID 168 (F): CB 36.715 36.715 39.139 -2.424 RESID 168 (F): H 8.912 8.912 7.980 0.932 RESID 169 (Y): N 116.052 116.052 115.797 0.255 RESID 169 (Y): HA 4.033 4.033 4.367 -0.334 RESID 169 (Y): C 175.673 175.673 177.618 -1.945 RESID 169 (Y): CA 61.317 61.317 58.273 3.044 RESID 169 (Y): CB 36.703 36.703 37.054 -0.351 RESID 169 (Y): H 8.517 8.517 7.858 0.659 RESID 170 (K): N 121.676 121.676 120.809 0.867 RESID 170 (K): HA 3.978 3.978 4.099 -0.121 RESID 170 (K): C 176.219 176.219 178.737 -2.518 RESID 170 (K): CA 59.695 59.695 59.772 -0.077 RESID 170 (K): CB 31.871 31.871 32.059 -0.188 RESID 170 (K): H 8.295 8.295 7.117 1.178 RESID 171 (T): N 116.791 116.791 116.195 0.596 RESID 171 (T): HA 3.951 3.951 4.031 -0.080 RESID 171 (T): C 179.096 179.096 176.733 2.363 RESID 171 (T): CA 66.432 66.432 66.507 -0.075 RESID 171 (T): CB 67.896 67.896 68.680 -0.784 RESID 171 (T): H 7.607 7.607 7.891 -0.284 RESID 172 (L): N 122.768 122.768 121.003 1.765 RESID 172 (L): HA 3.820 3.820 4.212 -0.392 RESID 172 (L): C 176.913 176.913 178.163 -1.250 RESID 172 (L): CA 57.352 57.352 56.757 0.595 RESID 172 (L): CB 41.537 41.537 41.870 -0.333 RESID 172 (L): H 7.874 7.874 7.593 0.281 RESID 173 (R): N 116.663 116.663 118.729 -2.066 RESID 173 (R): HA 4.135 4.135 4.157 -0.022 RESID 173 (R): C 178.055 178.055 177.676 0.379 RESID 173 (R): CA 57.645 57.645 58.634 -0.989 RESID 173 (R): CB 29.235 29.235 30.474 -1.238 RESID 173 (R): H 7.899 7.899 7.800 0.099 RESID 174 (A): N 121.051 121.051 120.826 0.225 RESID 174 (A): HA 4.210 4.210 4.146 0.064 RESID 174 (A): C 175.648 175.648 177.495 -1.847 RESID 174 (A): CA 52.959 52.959 53.843 -0.883 RESID 174 (A): CB 17.520 17.520 18.997 -1.477 RESID 174 (A): H 7.520 7.520 7.639 -0.119 RESID 175 (E): N 117.846 117.846 117.411 0.435 RESID 175 (E): HA 4.239 4.239 4.462 -0.223 RESID 175 (E): C 176.765 176.765 175.461 1.304 RESID 175 (E): CA 55.888 55.888 55.321 0.567 RESID 175 (E): CB 29.082 29.082 30.825 -1.743 RESID 175 (E): H 7.782 7.782 7.801 -0.019 RESID 176 (Q): N 118.239 118.239 117.278 0.961 RESID 176 (Q): HA 4.163 4.163 4.616 -0.453 RESID 176 (Q): C 178.551 178.551 174.658 3.893 RESID 176 (Q): CA 55.595 55.595 54.644 0.951 RESID 176 (Q): CB 27.982 27.982 31.602 -3.620 RESID 176 (Q): H 8.089 8.089 8.310 -0.221 RESID 177 (A): N 122.768 122.768 124.639 -1.871 RESID 177 (A): HA 4.285 4.285 4.716 -0.431 RESID 177 (A): C 176.616 176.616 176.806 -0.190 RESID 177 (A): CA 53.720 53.720 51.241 2.479 RESID 177 (A): CB 17.944 17.944 20.851 -2.907 RESID 177 (A): H 7.859 7.859 8.457 -0.598 RESID 178 (S): N 114.490 114.490 114.035 0.455 RESID 178 (S): HA 4.356 4.356 4.682 -0.326 RESID 178 (S): C 174.706 174.706 174.373 0.333 RESID 178 (S): CA 57.645 57.645 58.347 -0.702 RESID 178 (S): CB 63.796 63.796 63.707 0.089 RESID 178 (S): H 8.086 8.086 8.718 -0.632 RESID 179 (Q): N 120.739 120.739 121.718 -0.979 RESID 179 (Q): HA 4.135 4.135 4.457 -0.322 RESID 179 (Q): C 177.286 177.286 175.135 2.151 RESID 179 (Q): CA 56.474 56.474 55.967 0.507 RESID 179 (Q): CB 28.064 28.064 29.992 -1.928 RESID 179 (Q): H 8.469 8.469 8.025 0.444 RESID 180 (E): N 118.864 118.864 121.041 -2.177 RESID 180 (E): HA 4.199 4.199 4.633 -0.434 RESID 180 (E): C 177.583 177.583 174.474 3.109 RESID 180 (E): CA 57.059 57.059 56.857 0.202 RESID 180 (E): CB 28.650 28.650 30.656 -2.006 RESID 180 (E): H 8.387 8.387 8.333 0.054 RESID 181 (V): N 120.114 120.114 120.365 -0.251 RESID 181 (V): HA 3.917 3.917 4.369 -0.452 RESID 181 (V): C 178.228 178.228 175.442 2.786 RESID 181 (V): CA 62.917 62.917 62.059 0.858 RESID 181 (V): CB 31.647 31.647 33.097 -1.450 RESID 181 (V): H 7.685 7.685 8.105 -0.420 RESID 182 (K): N 118.552 118.552 123.276 -4.724 RESID 182 (K): HA 4.129 4.129 4.527 -0.398 RESID 182 (K): C 177.930 177.930 176.780 1.150 RESID 182 (K): CA 56.766 56.766 56.761 0.005 RESID 182 (K): CB 31.579 31.579 33.563 -1.984 RESID 182 (K): H 8.447 8.447 8.397 0.050 RESID 183 (N): N 118.864 118.864 116.714 2.150 RESID 183 (N): HA 4.670 4.670 4.771 -0.101 RESID 183 (N): C 178.327 178.327 175.905 2.422 RESID 183 (N): CA 53.545 53.545 53.366 0.179 RESID 183 (N): CB 37.729 37.729 39.211 -1.482 RESID 183 (N): H 8.464 8.464 8.079 0.385 RESID 184 (A): N 122.301 122.301 123.534 -1.233 RESID 184 (A): HA 4.187 4.187 4.296 -0.109 RESID 184 (A): C 175.896 175.896 179.277 -3.381 RESID 184 (A): CA 52.666 52.666 54.405 -1.739 RESID 184 (A): CB 17.520 17.520 18.325 -0.805 RESID 184 (A): H 8.087 8.087 8.377 -0.290 RESID 185 (A): N 121.989 121.989 120.960 1.029 RESID 185 (A): HA 4.295 4.295 4.049 0.246 RESID 185 (A): C 176.070 176.070 179.677 -3.607 RESID 185 (A): CA 52.959 52.959 55.105 -2.146 RESID 185 (A): CB 17.227 17.227 18.378 -1.151 RESID 185 (A): H 8.254 8.254 8.258 -0.004 RESID 186 (T): N 114.177 114.177 114.433 -0.256 RESID 186 (T): HA 3.932 3.932 4.344 -0.412 RESID 186 (T): C 180.064 180.064 176.628 3.436 RESID 186 (T): CA 64.246 64.246 66.140 -1.894 RESID 186 (T): CB 68.482 68.482 69.063 -0.581 RESID 186 (T): H 8.093 8.093 7.729 0.364 RESID 187 (E): N 118.864 118.864 122.030 -3.166 RESID 187 (E): HA 4.037 4.037 4.008 0.029 RESID 187 (E): C 177.831 177.831 178.439 -0.608 RESID 187 (E): CA 58.524 58.524 59.942 -1.418 RESID 187 (E): CB 28.064 28.064 29.090 -1.026 RESID 187 (E): H 8.398 8.398 8.238 0.160 RESID 188 (T): N 111.677 111.677 117.118 -5.441 RESID 188 (T): HA 3.956 3.956 4.127 -0.171 RESID 188 (T): C 176.268 176.268 176.472 -0.204 RESID 188 (T): CA 64.381 64.381 65.580 -1.199 RESID 188 (T): CB 68.482 68.482 68.538 -0.056 RESID 188 (T): H 7.636 7.636 7.802 -0.166 RESID 189 (L): N 122.301 122.301 123.287 -0.986 RESID 189 (L): HA 4.105 4.105 4.072 0.033 RESID 189 (L): C 177.261 177.261 178.792 -1.531 RESID 189 (L): CA 56.766 56.766 58.736 -1.970 RESID 189 (L): CB 41.829 41.829 41.991 -0.162 RESID 189 (L): H 7.878 7.878 7.612 0.266 RESID 190 (L): N 119.489 119.489 119.706 -0.217 RESID 190 (L): HA 3.521 3.521 3.097 0.424 RESID 190 (L): C 177.583 177.583 178.578 -0.995 RESID 190 (L): CA 57.220 57.220 57.832 -0.612 RESID 190 (L): CB 41.392 41.392 41.474 -0.082 RESID 190 (L): H 7.512 7.512 7.967 -0.455 RESID 191 (V): N 116.364 116.364 117.709 -1.345 RESID 191 (V): HA 3.604 3.604 3.548 0.056 RESID 191 (V): C 177.286 177.286 177.602 -0.316 RESID 191 (V): CA 66.013 66.013 66.046 -0.033 RESID 191 (V): CB 31.286 31.286 31.644 -0.358 RESID 191 (V): H 7.480 7.480 7.517 -0.037 RESID 192 (Q): N 116.403 116.403 117.405 -1.002 RESID 192 (Q): HA 3.831 3.831 4.112 -0.281 RESID 192 (Q): C 177.534 177.534 177.740 -0.206 RESID 192 (Q): CA 58.974 58.974 58.064 0.910 RESID 192 (Q): CB 30.857 30.857 28.948 1.909 RESID 192 (Q): H 7.765 7.765 7.975 -0.210 RESID 193 (N): N 115.115 115.115 117.078 -1.963 RESID 193 (N): HA 4.827 4.827 4.598 0.229 RESID 193 (N): C 181.379 181.379 174.908 6.471 RESID 193 (N): CA 52.080 52.080 54.363 -2.283 RESID 193 (N): CB 37.729 37.729 38.756 -1.027 RESID 193 (N): H 7.768 7.768 8.277 -0.509 RESID 194 (A): N 124.176 124.176 121.466 2.710 RESID 194 (A): HA 4.270 4.270 4.219 0.051 RESID 194 (A): C 175.648 175.648 176.127 -0.479 RESID 194 (A): CA 51.202 51.202 51.909 -0.707 RESID 194 (A): CB 18.556 18.556 19.529 -0.973 RESID 194 (A): H 7.217 7.217 7.372 -0.155 RESID 195 (N): N 119.177 119.177 117.117 2.060 RESID 195 (N): HA 4.534 4.534 4.499 0.035 RESID 195 (N): CA 50.909 50.909 51.889 -0.980 RESID 195 (N): CB 34.800 34.800 37.635 -2.835 RESID 195 (N): H 8.992 8.992 8.165 0.827 RESID 196 (P): HA 4.269 4.269 4.216 0.053 RESID 196 (P): C 178.824 178.824 178.470 0.354 RESID 196 (P): CA 65.553 65.553 65.417 0.136 RESID 196 (P): CB 31.579 31.579 31.918 -0.339 RESID 197 (D): N 114.802 114.802 119.343 -4.541 RESID 197 (D): HA 4.292 4.292 4.391 -0.099 RESID 197 (D): C 179.022 179.022 178.367 0.655 RESID 197 (D): CA 56.307 56.307 57.438 -1.131 RESID 197 (D): CB 40.806 40.806 40.656 0.150 RESID 197 (D): H 7.623 7.623 8.528 -0.905 RESID 198 (C): N 115.739 115.739 118.135 -2.396 RESID 198 (C): HA 4.243 4.243 3.966 0.277 RESID 198 (C): C 176.343 176.343 176.428 -0.085 RESID 198 (C): CA 62.917 62.917 62.396 0.521 RESID 198 (C): CB 27.323 27.323 27.457 -0.135 RESID 198 (C): H 8.469 8.469 8.036 0.433 RESID 199 (K): N 121.051 121.051 120.393 0.658 RESID 199 (K): HA 4.202 4.202 3.912 0.290 RESID 199 (K): C 176.616 176.616 178.588 -1.972 RESID 199 (K): CA 59.560 59.560 59.193 0.367 RESID 199 (K): CB 31.579 31.579 31.532 0.047 RESID 199 (K): H 9.401 9.401 7.701 1.700 RESID 200 (T): N 112.302 112.302 115.725 -3.423 RESID 200 (T): HA 3.728 3.728 3.986 -0.258 RESID 200 (T): C 176.318 176.318 176.500 -0.182 RESID 200 (T): CA 66.139 66.139 67.569 -1.430 RESID 200 (T): CB 68.189 68.189 68.548 -0.359 RESID 200 (T): H 7.512 7.512 7.703 -0.191 RESID 201 (I): N 121.676 121.676 121.149 0.527 RESID 201 (I): HA 3.587 3.587 3.692 -0.105 RESID 201 (I): C 177.261 177.261 177.551 -0.290 RESID 201 (I): CA 64.246 64.246 64.784 -0.538 RESID 201 (I): CB 37.143 37.143 37.847 -0.704 RESID 201 (I): H 6.704 6.704 7.272 -0.568 RESID 202 (L): N 118.239 118.239 120.783 -2.544 RESID 202 (L): HA 3.682 3.682 3.938 -0.256 RESID 202 (L): C 178.228 178.228 178.503 -0.275 RESID 202 (L): CA 56.766 56.766 58.005 -1.239 RESID 202 (L): CB 41.829 41.829 41.001 0.828 RESID 202 (L): H 8.421 8.421 8.224 0.197 RESID 203 (K): N 118.425 118.425 118.843 -0.418 RESID 203 (K): HA 3.936 3.936 3.989 -0.053 RESID 203 (K): C 178.253 178.253 178.807 -0.554 RESID 203 (K): CA 58.231 58.231 59.224 -0.993 RESID 203 (K): CB 30.993 30.993 32.008 -1.015 RESID 203 (K): H 8.403 8.403 8.141 0.262 RESID 204 (A): N 119.177 119.177 121.368 -2.191 RESID 204 (A): HA 4.181 4.181 4.270 -0.089 RESID 204 (A): C 178.699 178.699 178.833 -0.134 RESID 204 (A): CA 53.116 53.116 53.681 -0.565 RESID 204 (A): CB 17.227 17.227 18.602 -1.375 RESID 204 (A): H 7.061 7.061 7.412 -0.351 RESID 205 (L): N 117.302 117.302 119.888 -2.586 RESID 205 (L): HA 4.094 4.094 4.155 -0.061 RESID 205 (L): C 178.303 178.303 177.327 0.976 RESID 205 (L): CA 56.045 56.045 55.511 0.534 RESID 205 (L): CB 41.392 41.392 42.965 -1.573 RESID 205 (L): H 7.329 7.329 7.567 -0.238 RESID 206 (G): N 103.866 103.866 106.829 -2.963 RESID 206 (G): CA 43.880 43.880 44.069 -0.189 RESID 206 (G): H 7.355 7.355 7.603 -0.248 RESID 207 (P): HA 4.451 4.451 4.439 0.012 RESID 207 (P): C 178.055 178.055 177.691 0.364 RESID 207 (P): CA 62.917 62.917 62.855 0.062 RESID 207 (P): CB 30.700 30.700 32.057 -1.357 RESID 208 (G): N 109.178 109.178 106.469 2.709 RESID 208 (G): CA 44.758 44.758 45.341 -0.583 RESID 208 (G): H 8.684 8.684 8.587 0.097 RESID 209 (A): N 122.926 122.926 122.087 0.839 RESID 209 (A): HA 4.337 4.337 4.154 0.183 RESID 209 (A): C 177.608 177.608 177.334 0.274 RESID 209 (A): CA 52.531 52.531 52.583 -0.052 RESID 209 (A): CB 17.970 17.970 19.592 -1.622 RESID 209 (A): H 7.053 7.053 7.625 -0.572 RESID 210 (T): N 112.615 112.615 117.836 -5.221 RESID 210 (T): HA 4.356 4.356 4.536 -0.180 RESID 210 (T): C 174.904 174.904 176.200 -1.296 RESID 210 (T): CA 59.560 59.560 61.620 -2.060 RESID 210 (T): CB 70.703 70.703 70.283 0.420 RESID 210 (T): H 8.467 8.467 8.410 0.057 RESID 211 (L): N 121.989 121.989 122.938 -0.949 RESID 211 (L): HA 4.262 4.262 4.046 0.216 RESID 211 (L): C 179.002 179.002 178.285 0.717 RESID 211 (L): CA 57.352 57.352 58.725 -1.373 RESID 211 (L): CB 40.072 40.072 41.694 -1.623 RESID 211 (L): H 8.837 8.837 8.601 0.236 RESID 212 (E): N 117.011 117.011 119.336 -2.325 RESID 212 (E): HA 3.943 3.943 3.932 0.011 RESID 212 (E): C 181.230 181.230 178.506 2.724 RESID 212 (E): CA 59.695 59.695 59.175 0.520 RESID 212 (E): CB 28.357 28.357 28.726 -0.369 RESID 212 (E): H 8.505 8.505 8.493 0.012 RESID 213 (E): N 120.427 120.427 119.858 0.569 RESID 213 (E): HA 3.874 3.874 4.083 -0.209 RESID 213 (E): C 180.014 180.014 178.944 1.070 RESID 213 (E): CA 58.524 58.524 59.230 -0.706 RESID 213 (E): CB 29.384 29.384 29.382 0.002 RESID 213 (E): H 7.690 7.690 7.523 0.167 RESID 214 (M): N 118.552 118.552 119.067 -0.515 RESID 214 (M): HA 4.019 4.019 3.946 0.073 RESID 214 (M): C 177.335 177.335 178.527 -1.192 RESID 214 (M): CA 59.695 59.695 59.995 -0.300 RESID 214 (M): CB 32.164 32.164 32.633 -0.469 RESID 214 (M): H 8.446 8.446 8.530 -0.084 RESID 215 (M): N 116.364 116.364 118.905 -2.541 RESID 215 (M): HA 4.119 4.119 4.214 -0.095 RESID 215 (M): C 174.284 174.284 178.446 -4.162 RESID 215 (M): CA 58.524 58.524 58.801 -0.278 RESID 215 (M): CB 31.871 31.871 31.936 -0.065 RESID 215 (M): H 8.514 8.514 8.262 0.252 RESID 216 (T): N 116.052 116.052 115.624 0.428 RESID 216 (T): HA 3.788 3.788 3.955 -0.167 RESID 216 (T): C 176.616 176.616 176.415 0.201 RESID 216 (T): CA 65.553 65.553 66.639 -1.086 RESID 216 (T): CB 67.896 67.896 68.649 -0.753 RESID 216 (T): H 8.255 8.255 7.820 0.435 RESID 217 (A): N 122.301 122.301 124.176 -1.875 RESID 217 (A): HA 4.229 4.229 4.144 0.085 RESID 217 (A): C 180.064 180.064 179.240 0.824 RESID 217 (A): CA 54.289 54.289 55.105 -0.816 RESID 217 (A): CB 18.106 18.106 18.129 -0.023 RESID 217 (A): H 7.874 7.874 8.112 -0.238 RESID 218 (C): N 110.115 110.115 117.356 -7.241 RESID 218 (C): HA 4.302 4.302 4.016 0.286 RESID 218 (C): C 175.400 175.400 176.255 -0.855 RESID 218 (C): CA 59.565 59.565 62.524 -2.959 RESID 218 (C): CB 27.949 27.949 26.747 1.202 RESID 218 (C): H 7.271 7.271 7.916 -0.645 RESID 219 (Q): N 121.364 121.364 117.775 3.589 RESID 219 (Q): HA 4.186 4.186 4.218 -0.032 RESID 219 (Q): C 176.442 176.442 178.005 -1.563 RESID 219 (Q): CA 57.803 57.803 58.004 -0.201 RESID 219 (Q): CB 27.920 27.920 28.863 -0.943 RESID 219 (Q): H 7.425 7.425 7.834 -0.409 RESID 220 (G): N 109.490 109.490 107.985 1.505 RESID 220 (G): C 177.355 177.355 174.945 2.410 RESID 220 (G): CA 44.465 44.465 45.410 -0.945 RESID 220 (G): H 8.597 8.597 7.874 0.723 RESID 221 (V): N 120.114 120.114 119.681 0.433 RESID 221 (V): HA 3.888 3.888 4.183 -0.295 RESID 221 (V): C 176.938 176.938 176.452 0.486 RESID 221 (V): CA 62.624 62.624 61.780 0.844 RESID 221 (V): CB 30.407 30.407 33.350 -2.943 RESID 221 (V): H 7.284 7.284 7.309 -0.025 RESID 222 (G): N 115.427 115.427 113.243 2.184 RESID 222 (G): C 174.036 174.036 174.505 -0.469 RESID 222 (G): CA 44.173 44.173 45.644 -1.471 RESID 222 (G): H 8.665 8.665 8.621 0.044 RESID 223 (G): N 107.928 107.928 108.267 -0.339 RESID 223 (G): CA 43.158 43.158 44.472 -1.314 RESID 223 (G): H 7.913 7.913 7.720 0.193 RESID 224 (P): HA 4.418 4.418 4.401 0.017 RESID 224 (P): C 177.806 177.806 177.678 0.128 RESID 224 (P): CA 62.624 62.624 63.330 -0.706 RESID 224 (P): CB 30.441 30.441 32.115 -1.674 RESID 225 (G): N 108.553 108.553 107.703 0.850 RESID 225 (G): C 173.962 173.962 174.315 -0.353 RESID 225 (G): CA 44.758 44.758 45.297 -0.539 RESID 225 (G): H 8.449 8.449 8.569 -0.120 RESID 226 (H): N 118.239 118.239 119.741 -1.502 RESID 226 (H): HA 4.584 4.584 4.747 -0.163 RESID 226 (H): C 174.433 174.433 175.355 -0.922 RESID 226 (H): CA 55.302 55.302 54.836 0.466 RESID 226 (H): CB 29.100 29.100 30.898 -1.798 RESID 226 (H): H 8.156 8.156 8.017 0.139 RESID 227 (K): N 121.676 121.676 119.767 1.909 RESID 227 (K): HA 4.290 4.290 4.214 0.076 RESID 227 (K): C 175.896 175.896 176.057 -0.161 RESID 227 (K): CA 55.595 55.595 56.222 -0.627 RESID 227 (K): CB 30.407 30.407 32.812 -2.405 RESID 227 (K): H 8.313 8.313 8.219 0.094 RESID 228 (A): N 124.801 124.801 124.174 0.627 RESID 228 (A): HA 4.229 4.229 4.191 0.038 RESID 228 (A): C 177.509 177.509 177.990 -0.481 RESID 228 (A): CA 51.202 51.202 52.561 -1.359 RESID 228 (A): CB 17.813 17.813 18.825 -1.012 RESID 228 (A): H 8.283 8.283 8.355 -0.072 RESID 229 (R): N 120.427 120.427 123.639 -3.212 RESID 229 (R): HA 4.326 4.326 4.181 0.145 RESID 229 (R): C 176.045 176.045 175.741 0.304 RESID 229 (R): CA 55.302 55.302 55.635 -0.333 RESID 229 (R): CB 28.064 28.064 30.732 -2.668 RESID 229 (R): H 8.328 8.328 8.165 0.163 RESID 230 (V): N 121.051 121.051 119.789 1.262 RESID 230 (V): HA 4.067 4.067 4.126 -0.059 RESID 230 (V): C 173.143 173.143 176.464 -3.321 RESID 230 (V): CA 61.745 61.745 61.918 -0.173 RESID 230 (V): CB 31.579 31.579 32.878 -1.299 RESID 230 (V): H 8.043 8.043 8.151 -0.108 N HA C CA CB H RESID 2 (I): -1.495 0.087 0.392 -1.259 -4.085 0.768 RESID 3 (V): 1.074 -0.445 -1.384 0.721 -0.804 0.435 RESID 4 (Q): -4.559 0.006 1.659 0.447 2.282 -0.308 RESID 5 (N): 4.914 0.228 -1.952 -0.186 1.096 0.186 RESID 6 (L): 2.046 0.077 -0.430 -1.454 0.538 -0.077 RESID 7 (Q): -0.824 -0.127 0.031 -0.547 -0.020 -0.674 RESID 8 (G): 1.571 ----- 0.883 0.102 ----- 0.623 RESID 9 (Q): 1.742 -0.298 1.286 0.840 -3.022 0.143 RESID 10 (M): -1.712 -0.299 -1.501 0.113 -1.432 -0.295 RESID 11 (V): 2.502 -0.611 1.083 1.991 -2.306 0.173 RESID 12 (H): 3.699 -0.446 0.737 0.339 -2.150 0.571 RESID 13 (Q): 4.621 -0.179 -1.264 0.105 -0.532 -0.462 RESID 14 (A): -2.116 -0.255 -0.009 0.853 -1.695 -0.167 RESID 15 (I): 1.942 0.081 -1.512 -1.734 -0.374 -0.603 RESID 16 (S): 0.019 -0.051 ----- -0.862 0.519 -0.165 RESID 17 (P): ----- -0.243 -0.188 -0.400 -0.580 ----- RESID 18 (R): -1.246 -0.011 1.048 -1.302 -0.356 -0.779 RESID 19 (T): 3.720 -0.331 0.089 -2.304 0.499 -0.008 RESID 20 (L): -0.562 -0.365 -0.677 0.109 -0.862 0.251 RESID 21 (N): -1.558 -0.360 -1.523 -0.135 1.610 0.116 RESID 22 (A): -2.207 0.059 0.268 -0.000 -0.344 -0.566 RESID 23 (W): 1.049 0.205 -2.127 -2.515 0.709 -0.330 RESID 24 (V): -2.563 0.363 0.101 0.535 1.412 1.265 RESID 25 (K): -3.864 0.030 -0.668 -0.247 -1.633 -0.524 RESID 26 (V): -1.901 0.155 -0.418 -1.685 -1.175 -0.135 RESID 27 (V): 0.233 -0.555 1.539 -0.031 -0.654 -0.754 RESID 28 (E): 4.270 0.035 0.269 0.875 -0.395 0.500 RESID 29 (E): -4.336 0.051 0.964 -1.194 1.584 0.573 RESID 30 (K): -3.317 -0.371 0.933 2.296 -0.827 0.712 RESID 31 (A): 0.540 -0.033 -2.061 -3.858 0.241 -0.611 RESID 32 (F): -6.079 -0.224 -0.161 0.575 -2.405 -0.889 RESID 33 (S): -4.271 0.173 ----- -1.599 0.186 -0.554 RESID 34 (P): ----- -0.212 0.679 1.130 -0.402 ----- RESID 35 (E): -0.852 -0.253 1.201 1.577 0.546 -0.446 RESID 36 (V): -3.990 -0.017 1.102 0.401 -0.155 0.679 RESID 37 (I): -2.298 0.143 ----- 0.038 7.000 -0.059 RESID 38 (P): ----- 0.145 1.143 -1.505 -1.067 ----- RESID 39 (M): -3.274 0.168 -2.928 -0.337 -0.664 -0.710 RESID 40 (F): 3.450 0.206 0.739 1.920 4.940 0.090 RESID 41 (S): -1.085 -0.284 -0.230 0.780 -1.889 0.592 RESID 42 (A): -0.425 -0.108 0.654 0.985 -1.492 -0.144 RESID 43 (L): -1.866 -0.073 -1.431 0.805 -0.141 -0.235 RESID 44 (S): -3.528 -0.100 0.559 -0.545 0.017 -0.659 RESID 45 (E): 3.773 -0.130 1.008 0.630 -0.542 -0.266 RESID 46 (G): 3.823 ----- -0.280 0.116 ----- 0.620 RESID 47 (A): -4.821 0.290 0.837 0.046 -0.905 -0.299 RESID 48 (T): -8.703 0.021 ----- 0.297 -1.745 0.709 RESID 49 (P): ----- ----- 0.073 ----- ----- ----- RESID 50 (Q): 1.875 0.032 1.437 0.767 -0.064 0.353 RESID 51 (D): -2.304 -0.045 0.166 0.746 2.181 -0.432 RESID 52 (L): 2.005 0.386 0.389 -1.043 0.602 0.842 RESID 53 (N): 0.998 0.056 0.730 0.581 -1.419 0.225 RESID 54 (T): 2.049 0.006 1.843 -0.061 -0.247 0.427 RESID 55 (M): 2.431 0.383 ----- 1.476 0.733 0.409 RESID 56 (L): 3.253 0.135 0.069 0.510 -0.487 1.024 RESID 57 (N): -3.077 -0.221 -0.114 -0.201 -1.398 0.523 RESID 58 (T): -6.647 -0.420 -0.017 1.719 -0.002 -0.671 RESID 59 (V): -0.809 -0.427 -1.271 -1.011 -1.200 -0.228 RESID 60 (G): 6.159 ----- ----- -0.002 ----- 0.066 RESID 61 (G): 0.528 ----- 0.762 0.738 ----- 0.083 RESID 62 (H): -2.554 -0.275 -0.473 1.623 -0.029 -0.212 RESID 63 (Q): -4.781 0.242 1.328 0.125 0.409 0.156 RESID 64 (A): -1.049 0.041 1.316 0.069 -0.030 0.276 RESID 65 (A): 0.348 -0.067 -0.511 -0.549 -0.005 0.388 RESID 66 (M): -1.152 0.211 -0.552 -2.940 -1.560 -0.424 RESID 67 (Q): 1.281 0.040 1.003 -0.359 -1.101 0.230 RESID 68 (M): 0.161 0.080 ----- -0.324 -1.128 -0.146 RESID 69 (L): 1.886 -0.165 0.174 0.255 0.003 0.027 RESID 70 (K): -0.401 0.093 -0.244 0.109 0.183 0.164 RESID 71 (E): 0.096 0.034 0.572 -0.642 -1.238 0.149 RESID 72 (T): 1.269 -0.113 0.052 0.004 0.367 -0.184 RESID 73 (I): 0.374 -0.096 -0.530 -3.083 0.129 -0.054 RESID 74 (N): -3.367 -0.386 0.527 -0.225 -0.798 0.177 RESID 75 (E): 2.346 0.073 -0.103 -0.302 -0.292 -0.339 RESID 76 (E): 1.425 0.785 0.056 -0.953 1.870 0.527 RESID 77 (A): 1.596 -0.680 -1.072 -1.190 -1.587 0.338 RESID 78 (A): -3.257 0.289 1.104 -1.316 0.058 -0.360 RESID 79 (E): 4.085 0.105 -2.297 -0.433 -0.680 -0.215 RESID 80 (W): -0.231 -0.178 1.465 0.439 ----- 0.127 RESID 81 (D): -0.834 0.910 1.450 0.552 -0.710 0.011 RESID 82 (R): 1.012 -0.071 0.496 0.919 0.102 0.261 RESID 83 (L): -1.788 -0.449 -0.959 -0.962 -0.955 -0.221 RESID 84 (H): -0.874 -0.237 ----- -0.228 -3.433 -0.311 RESID 85 (P): ----- 0.200 1.975 0.101 0.020 ----- RESID 86 (V): -3.348 0.015 1.437 -0.309 -0.025 0.456 RESID 87 (H): -2.251 0.030 0.642 -1.438 -3.472 0.360 RESID 88 (A): -0.961 -0.724 1.386 0.485 -2.805 0.156 RESID 89 (G): 2.139 ----- ----- 0.668 ----- -0.355 RESID 90 (P): ----- -0.012 0.275 0.025 -0.218 ----- RESID 91 (I): -1.747 0.237 -0.545 -2.242 1.484 -0.275 RESID 92 (A): -3.061 -0.443 ----- 0.993 -4.057 -0.169 RESID 93 (P): ----- -0.088 0.793 -0.518 -0.376 ----- RESID 94 (G): -2.361 ----- 0.267 0.308 ----- -0.100 RESID 95 (Q): -1.066 -0.063 0.433 -0.678 -2.926 -0.054 RESID 96 (M): -3.031 -0.080 -0.048 -0.564 0.978 -0.115 RESID 97 (R): -1.365 -0.194 -0.324 -0.290 -2.918 0.005 RESID 98 (E): 2.113 -0.414 ----- 0.430 -0.750 -0.217 RESID 99 (P): ----- -0.340 0.876 -0.498 1.502 ----- RESID 100 (R): -3.098 -0.074 ----- -1.837 -3.118 1.445 RESID 101 (G): 8.491 ----- -0.165 0.423 ----- -2.055 RESID 102 (S): -1.718 -0.069 0.524 -0.685 -0.100 0.641 RESID 103 (D): 0.095 -0.331 0.745 -0.482 -5.380 -0.717 RESID 104 (I): 3.287 -0.599 -3.796 -1.195 1.826 -0.939 RESID 105 (A): -7.288 -1.470 -0.384 -2.568 -2.334 -0.799 RESID 106 (G): -5.410 ----- -0.966 ----- ----- -0.904 RESID 107 (T): -2.667 0.362 1.768 -1.564 -0.419 0.341 RESID 108 (T): -5.307 0.013 -0.942 -0.445 -0.737 -0.872 RESID 109 (S): -7.238 0.592 -0.225 -5.345 2.075 -1.176 RESID 110 (T): -4.488 -0.007 0.828 -1.722 -1.373 0.275 RESID 111 (L): -2.394 0.051 -0.850 -1.232 -0.705 -0.172 RESID 112 (Q): -3.810 -0.096 1.431 0.770 0.539 -0.701 RESID 113 (E): -0.999 -0.644 -1.913 ----- ----- -0.650 RESID 114 (Q): -2.979 0.206 0.276 -0.787 0.889 -0.566 RESID 115 (I): -1.640 0.088 1.327 -1.547 0.432 0.265 RESID 116 (G): 12.073 ----- 0.614 1.653 ----- 0.094 RESID 117 (W): -0.570 0.024 0.066 3.774 -2.772 0.440 RESID 118 (M): -2.474 -0.118 -0.354 0.541 -2.795 0.324 RESID 119 (T): -7.828 0.395 -1.261 -2.800 0.724 -0.093 RESID 120 (H): 4.463 -0.593 -1.894 2.581 ----- -0.655 RESID 121 (N): 1.634 -0.125 ----- -2.009 -0.280 -0.965 RESID 122 (P): ----- ----- ----- ----- 1.915 ----- RESID 123 (P): ----- 0.072 0.420 0.292 0.405 ----- RESID 124 (I): -2.245 -0.117 ----- 1.139 1.311 0.661 RESID 125 (P): ----- -0.107 -0.918 -0.392 2.351 ----- RESID 126 (V): -4.857 -0.298 -0.731 0.609 -1.984 0.819 RESID 127 (G): -1.430 ----- ----- 0.157 ----- -0.166 RESID 128 (E): -1.498 0.060 1.101 -0.132 0.347 -1.409 RESID 129 (I): 4.888 0.017 -0.756 2.205 2.350 1.147 RESID 130 (Y): -5.273 -0.364 0.875 ----- ----- 0.316 RESID 131 (K): -1.276 -0.172 -1.334 0.972 0.046 -0.665 RESID 132 (R): -3.370 0.128 ----- -0.951 -0.693 -0.173 RESID 133 (W): 3.169 0.153 -0.990 0.782 -0.546 0.407 RESID 134 (I): -0.965 0.127 -0.190 -0.378 0.242 0.084 RESID 135 (I): 1.660 -0.109 0.694 -0.053 0.742 0.479 RESID 136 (L): 1.110 0.366 1.595 0.009 -0.465 0.140 RESID 137 (G): 1.426 ----- -0.474 -2.272 ----- -0.090 RESID 138 (L): -0.945 0.189 -0.279 0.797 0.002 1.521 RESID 139 (N): -1.304 0.031 0.052 1.499 0.120 0.139 RESID 140 (K): -1.141 0.098 -1.452 0.051 -0.003 -0.000 RESID 141 (I): -0.225 0.132 0.490 0.356 0.045 -0.739 RESID 142 (V): -0.370 0.912 0.737 -0.836 0.028 0.551 RESID 143 (R): -0.563 -0.027 0.358 0.055 ----- -0.201 RESID 144 (M): 1.186 0.069 -0.346 -0.554 -0.357 0.362 RESID 145 (Y): 7.826 -0.241 0.051 2.539 -0.187 1.211 RESID 146 (S): 1.485 -0.213 ----- 1.183 -0.199 0.241 RESID 147 (P): ----- -0.329 -0.041 -2.333 -1.079 ----- RESID 148 (T): 5.918 -0.234 -1.113 -0.362 -0.268 -0.124 RESID 149 (S): -1.229 0.062 2.392 -3.672 1.032 0.193 RESID 150 (I): 0.772 0.288 0.346 -3.355 3.163 -0.522 RESID 151 (L): 0.730 -0.411 0.596 0.045 -0.395 -0.266 RESID 152 (D): -2.420 0.104 -1.008 -2.461 -0.882 -0.496 RESID 153 (I): -0.578 -0.330 -0.685 -1.475 -2.954 -0.098 RESID 154 (R): -1.072 0.136 1.059 -0.758 -2.923 0.206 RESID 155 (Q): 2.430 -0.558 2.148 0.588 -2.092 -0.442 RESID 156 (G): 4.878 ----- ----- 2.229 ----- 1.430 RESID 157 (P): ----- -0.011 1.545 0.746 -1.338 ----- RESID 158 (K): -1.575 -0.184 0.078 -1.549 -1.639 -0.070 RESID 159 (E): 6.472 -0.254 ----- 1.737 0.378 -0.687 RESID 160 (P): ----- -0.075 0.584 ----- ----- ----- RESID 161 (F): -0.325 0.104 -0.255 1.712 -0.967 0.332 RESID 162 (R): -4.743 -0.229 -0.798 -0.678 0.237 0.450 RESID 163 (D): 0.372 -0.052 -0.396 -1.620 -0.448 -1.548 RESID 164 (Y): 4.625 0.331 -0.464 -4.551 -0.605 -0.272 RESID 165 (V): 1.220 -0.685 0.127 -0.234 -0.162 0.049 RESID 166 (D): -2.610 0.439 -1.963 0.027 -0.528 -0.265 RESID 167 (R): 0.782 0.125 -2.281 1.192 0.174 0.370 RESID 168 (F): 1.029 -0.281 0.389 -0.708 -2.424 0.932 RESID 169 (Y): 0.255 -0.334 -1.945 3.044 -0.351 0.659 RESID 170 (K): 0.867 -0.121 -2.518 -0.077 -0.188 1.178 RESID 171 (T): 0.596 -0.080 2.363 -0.075 -0.784 -0.284 RESID 172 (L): 1.765 -0.392 -1.250 0.595 -0.333 0.281 RESID 173 (R): -2.066 -0.022 0.379 -0.989 -1.238 0.099 RESID 174 (A): 0.225 0.064 -1.847 -0.883 -1.477 -0.119 RESID 175 (E): 0.435 -0.223 1.304 0.567 -1.743 -0.019 RESID 176 (Q): 0.961 -0.453 3.893 0.951 -3.620 -0.221 RESID 177 (A): -1.871 -0.431 -0.190 2.479 -2.907 -0.598 RESID 178 (S): 0.455 -0.326 0.333 -0.702 0.089 -0.632 RESID 179 (Q): -0.979 -0.322 2.151 0.507 -1.928 0.444 RESID 180 (E): -2.177 -0.434 3.109 0.202 -2.006 0.054 RESID 181 (V): -0.251 -0.452 2.786 0.858 -1.450 -0.420 RESID 182 (K): -4.724 -0.398 1.150 0.005 -1.984 0.050 RESID 183 (N): 2.150 -0.101 2.422 0.179 -1.482 0.385 RESID 184 (A): -1.233 -0.109 -3.381 -1.739 -0.805 -0.290 RESID 185 (A): 1.029 0.246 -3.607 -2.146 -1.151 -0.004 RESID 186 (T): -0.256 -0.412 3.436 -1.894 -0.581 0.364 RESID 187 (E): -3.166 0.029 -0.608 -1.418 -1.026 0.160 RESID 188 (T): -5.441 -0.171 -0.204 -1.199 -0.056 -0.166 RESID 189 (L): -0.986 0.033 -1.531 -1.970 -0.162 0.266 RESID 190 (L): -0.217 0.424 -0.995 -0.612 -0.082 -0.455 RESID 191 (V): -1.345 0.056 -0.316 -0.033 -0.358 -0.037 RESID 192 (Q): -1.002 -0.281 -0.206 0.910 1.909 -0.210 RESID 193 (N): -1.963 0.229 6.471 -2.283 -1.027 -0.509 RESID 194 (A): 2.710 0.051 -0.479 -0.707 -0.973 -0.155 RESID 195 (N): 2.060 0.035 ----- -0.980 -2.835 0.827 RESID 196 (P): ----- 0.053 0.354 0.136 -0.339 ----- RESID 197 (D): -4.541 -0.099 0.655 -1.131 0.150 -0.905 RESID 198 (C): -2.396 0.277 -0.085 0.521 -0.135 0.433 RESID 199 (K): 0.658 0.290 -1.972 0.367 0.047 1.700 RESID 200 (T): -3.423 -0.258 -0.182 -1.430 -0.359 -0.191 RESID 201 (I): 0.527 -0.105 -0.290 -0.538 -0.704 -0.568 RESID 202 (L): -2.544 -0.256 -0.275 -1.239 0.828 0.197 RESID 203 (K): -0.418 -0.053 -0.554 -0.993 -1.015 0.262 RESID 204 (A): -2.191 -0.089 -0.134 -0.565 -1.375 -0.351 RESID 205 (L): -2.586 -0.061 0.976 0.534 -1.573 -0.238 RESID 206 (G): -2.963 ----- ----- -0.189 ----- -0.248 RESID 207 (P): ----- 0.012 0.364 0.062 -1.357 ----- RESID 208 (G): 2.709 ----- ----- -0.583 ----- 0.097 RESID 209 (A): 0.839 0.183 0.274 -0.052 -1.622 -0.572 RESID 210 (T): -5.221 -0.180 -1.296 -2.060 0.420 0.057 RESID 211 (L): -0.949 0.216 0.717 -1.373 -1.623 0.236 RESID 212 (E): -2.325 0.011 2.724 0.520 -0.369 0.012 RESID 213 (E): 0.569 -0.209 1.070 -0.706 0.002 0.167 RESID 214 (M): -0.515 0.073 -1.192 -0.300 -0.469 -0.084 RESID 215 (M): -2.541 -0.095 -4.162 -0.278 -0.065 0.252 RESID 216 (T): 0.428 -0.167 0.201 -1.086 -0.753 0.435 RESID 217 (A): -1.875 0.085 0.824 -0.816 -0.023 -0.238 RESID 218 (C): -7.241 0.286 -0.855 -2.959 1.202 -0.645 RESID 219 (Q): 3.589 -0.032 -1.563 -0.201 -0.943 -0.409 RESID 220 (G): 1.505 ----- 2.410 -0.945 ----- 0.723 RESID 221 (V): 0.433 -0.295 0.486 0.844 -2.943 -0.025 RESID 222 (G): 2.184 ----- -0.469 -1.471 ----- 0.044 RESID 223 (G): -0.339 ----- ----- -1.314 ----- 0.193 RESID 224 (P): ----- 0.017 0.128 -0.706 -1.674 ----- RESID 225 (G): 0.850 ----- -0.353 -0.539 ----- -0.120 RESID 226 (H): -1.502 -0.163 -0.922 0.466 -1.798 0.139 RESID 227 (K): 1.909 0.076 -0.161 -0.627 -2.405 0.094 RESID 228 (A): 0.627 0.038 -0.481 -1.359 -1.012 -0.072 RESID 229 (R): -3.212 0.145 0.304 -0.333 -2.668 0.163 RESID 230 (V): 1.262 -0.059 -3.321 -0.173 -1.299 -0.108 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 212 Average Difference: 0.482 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 246 Average Difference: 0.038 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.375 ppm Count: 206 Average Difference: -0.033 +/- 1.378 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 224 Average Difference: 0.291 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 1.571 ppm Count: 205 Average Difference: 0.536 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 212 Average Difference: 0.007 +/- 0.540 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.525 -0.024 RESID 1 (P): C 171.754 171.754 175.254 -3.500 RESID 1 (P): CA 62.489 62.489 63.292 -0.803 RESID 1 (P): CB 32.607 32.607 31.606 1.001 RESID 2 (I): N 121.989 121.989 124.224 -2.235 RESID 2 (I): HA 4.387 4.387 4.324 0.063 RESID 2 (I): C 174.929 174.929 174.857 0.072 RESID 2 (I): CA 59.560 59.560 60.750 -1.190 RESID 2 (I): CB 38.315 38.315 42.000 -3.685 RESID 2 (I): H 8.832 8.832 8.041 0.791 RESID 3 (V): N 123.864 123.864 122.974 0.890 RESID 3 (V): HA 4.064 4.064 4.729 -0.665 RESID 3 (V): C 173.385 173.385 174.086 -0.701 RESID 3 (V): CA 61.317 61.317 59.879 1.438 RESID 3 (V): CB 32.457 32.457 35.096 -2.639 RESID 3 (V): H 8.918 8.918 8.823 0.095 RESID 4 (Q): N 121.989 121.989 118.889 3.100 RESID 4 (Q): HA 4.505 4.505 4.811 -0.306 RESID 4 (Q): C 176.740 176.740 175.026 1.714 RESID 4 (Q): CA 55.302 55.302 53.649 1.653 RESID 4 (Q): CB 30.993 30.993 29.981 1.012 RESID 4 (Q): H 8.308 8.308 8.314 -0.006 RESID 5 (N): N 124.877 124.877 122.136 2.741 RESID 5 (N): HA 4.695 4.695 4.510 0.185 RESID 5 (N): C 174.036 174.036 177.574 -3.538 RESID 5 (N): CA 54.288 54.288 54.173 0.115 RESID 5 (N): CB 38.901 38.901 39.502 -0.601 RESID 5 (N): H 8.909 8.909 8.580 0.329 RESID 6 (L): N 119.252 119.252 122.974 -3.722 RESID 6 (L): HA 4.089 4.089 4.011 0.078 RESID 6 (L): C 178.005 178.005 177.779 0.226 RESID 6 (L): CA 56.045 56.045 57.402 -1.357 RESID 6 (L): CB 42.122 42.122 41.640 0.482 RESID 6 (L): H 8.160 8.160 8.652 -0.492 RESID 7 (Q): N 115.736 115.736 116.018 -0.282 RESID 7 (Q): HA 4.318 4.318 4.227 0.091 RESID 7 (Q): C 176.045 176.045 176.497 -0.452 RESID 7 (Q): CA 54.874 54.874 56.200 -1.326 RESID 7 (Q): CB 29.659 29.659 28.863 0.796 RESID 7 (Q): H 7.486 7.486 8.150 -0.664 RESID 8 (G): N 108.002 108.002 107.787 0.215 RESID 8 (G): C 174.160 174.160 173.291 0.869 RESID 8 (G): CA 44.916 44.916 44.616 0.300 RESID 8 (G): H 8.025 8.025 7.730 0.295 RESID 9 (Q): N 119.955 119.955 120.596 -0.641 RESID 9 (Q): HA 4.218 4.218 4.377 -0.159 RESID 9 (Q): C 175.847 175.847 175.405 0.442 RESID 9 (Q): CA 55.269 55.269 55.243 0.026 RESID 9 (Q): CB 28.514 28.514 28.791 -0.277 RESID 9 (Q): H 8.130 8.130 8.312 -0.182 RESID 10 (M): N 121.713 121.713 125.569 -3.856 RESID 10 (M): HA 4.586 4.586 4.390 0.196 RESID 10 (M): C 174.086 174.086 176.111 -2.025 RESID 10 (M): CA 54.957 54.957 56.207 -1.250 RESID 10 (M): CB 31.443 31.443 32.358 -0.915 RESID 10 (M): H 8.321 8.321 8.573 -0.252 RESID 11 (V): N 120.225 120.225 117.768 2.457 RESID 11 (V): HA 3.999 3.999 4.673 -0.674 RESID 11 (V): C 174.259 174.259 173.464 0.795 RESID 11 (V): CA 62.489 62.489 59.760 2.729 RESID 11 (V): CB 32.158 32.158 35.967 -3.809 RESID 11 (V): H 8.824 8.824 8.645 0.179 RESID 12 (H): N 121.364 121.364 124.058 -2.694 RESID 12 (H): HA 4.584 4.584 4.689 -0.105 RESID 12 (H): C 174.259 174.259 174.338 -0.079 RESID 12 (H): CA 54.716 54.716 55.161 -0.445 RESID 12 (H): CB 29.235 29.235 31.303 -2.068 RESID 12 (H): H 8.695 8.695 8.629 0.066 RESID 13 (Q): N 125.114 125.114 126.054 -0.940 RESID 13 (Q): HA 4.252 4.252 4.095 0.157 RESID 13 (Q): C 173.589 173.589 174.761 -1.172 RESID 13 (Q): CA 54.288 54.288 54.915 -0.627 RESID 13 (Q): CB 31.221 31.221 29.154 2.067 RESID 13 (Q): H 7.904 7.904 7.836 0.068 RESID 14 (A): N 126.283 126.283 128.112 -1.829 RESID 14 (A): HA 4.368 4.368 4.203 0.165 RESID 14 (A): C 177.484 177.484 177.169 0.315 RESID 14 (A): CA 53.116 53.116 52.376 0.740 RESID 14 (A): CB 17.813 17.813 19.724 -1.911 RESID 14 (A): H 8.227 8.227 8.163 0.064 RESID 15 (I): N 122.416 122.416 119.954 2.462 RESID 15 (I): HA 4.136 4.136 4.068 0.068 RESID 15 (I): C 174.433 174.433 176.353 -1.920 RESID 15 (I): CA 60.146 60.146 61.692 -1.546 RESID 15 (I): CB 38.461 38.461 39.025 -0.564 RESID 15 (I): H 7.957 7.957 8.450 -0.493 RESID 16 (S): N 124.174 124.174 121.269 2.905 RESID 16 (S): HA 4.700 4.700 4.828 -0.128 RESID 16 (S): CA 55.888 55.888 55.378 0.510 RESID 16 (S): CB 63.732 63.732 64.181 -0.449 RESID 16 (S): H 8.279 8.279 8.192 0.087 RESID 17 (P): HA 4.195 4.195 4.323 -0.128 RESID 17 (P): C 178.303 178.303 178.470 -0.167 RESID 17 (P): CA 64.841 64.841 64.907 -0.066 RESID 17 (P): CB 31.427 31.427 32.078 -0.651 RESID 18 (R): N 116.439 116.439 119.519 -3.080 RESID 18 (R): HA 4.060 4.060 4.078 -0.018 RESID 18 (R): C 179.369 179.369 178.488 0.881 RESID 18 (R): CA 58.393 58.393 59.890 -1.497 RESID 18 (R): CB 28.357 28.357 29.300 -0.943 RESID 18 (R): H 7.790 7.790 8.550 -0.760 RESID 19 (T): N 120.307 120.307 114.258 6.049 RESID 19 (T): HA 3.903 3.903 3.817 0.086 RESID 19 (T): C 176.715 176.715 176.601 0.114 RESID 19 (T): CA 64.246 64.246 66.170 -1.924 RESID 19 (T): CB 68.944 68.944 67.973 0.971 RESID 19 (T): H 7.685 7.685 7.983 -0.298 RESID 20 (L): N 120.658 120.658 120.927 -0.269 RESID 20 (L): HA 3.986 3.986 3.837 0.149 RESID 20 (L): C 178.476 178.476 178.926 -0.450 RESID 20 (L): CA 58.388 58.388 58.138 0.250 RESID 20 (L): CB 40.658 40.658 40.989 -0.331 RESID 20 (L): H 8.049 8.049 7.363 0.686 RESID 21 (N): N 116.088 116.088 117.860 -1.772 RESID 21 (N): HA 4.221 4.221 4.315 -0.094 RESID 21 (N): C 175.673 175.673 177.458 -1.785 RESID 21 (N): CA 55.595 55.595 56.539 -0.945 RESID 21 (N): CB 40.230 40.230 38.393 1.837 RESID 21 (N): H 8.511 8.511 8.446 0.065 RESID 22 (A): N 121.676 121.676 122.092 -0.416 RESID 22 (A): HA 4.134 4.134 4.280 -0.146 RESID 22 (A): C 179.741 179.741 180.156 -0.415 RESID 22 (A): CA 55.459 55.459 54.740 0.718 RESID 22 (A): CB 17.944 17.944 18.325 -0.381 RESID 22 (A): H 7.699 7.699 8.215 -0.516 RESID 23 (W): N 120.427 120.427 119.805 0.622 RESID 23 (W): HA 4.656 4.656 4.423 0.233 RESID 23 (W): C 175.748 175.748 178.565 -2.817 RESID 23 (W): CA 57.803 57.803 59.791 -1.988 RESID 23 (W): CB 29.821 29.821 30.155 -0.335 RESID 23 (W): H 8.047 8.047 8.281 -0.234 RESID 24 (V): N 118.864 118.864 119.077 -0.213 RESID 24 (V): HA 3.069 3.069 3.782 -0.713 RESID 24 (V): C 178.055 178.055 178.059 -0.004 RESID 24 (V): CA 66.708 66.708 66.009 0.699 RESID 24 (V): CB 32.615 32.615 31.806 0.809 RESID 24 (V): H 8.458 8.458 8.451 0.007 RESID 25 (K): N 115.739 115.739 120.316 -4.577 RESID 25 (K): HA 3.967 3.967 4.242 -0.275 RESID 25 (K): C 178.575 178.575 178.537 0.038 RESID 25 (K): CA 59.110 59.110 59.482 -0.372 RESID 25 (K): CB 30.272 30.272 32.307 -2.035 RESID 25 (K): H 7.628 7.628 8.027 -0.399 RESID 26 (V): N 118.900 118.900 119.910 -1.010 RESID 26 (V): HA 3.820 3.820 3.818 0.002 RESID 26 (V): C 177.236 177.236 178.015 -0.779 RESID 26 (V): CA 64.832 64.832 66.350 -1.518 RESID 26 (V): CB 30.841 30.841 31.857 -1.016 RESID 26 (V): H 7.537 7.537 7.957 -0.419 RESID 27 (V): N 119.604 119.604 119.412 0.192 RESID 27 (V): HA 2.972 2.972 3.727 -0.755 RESID 27 (V): C 179.196 179.196 177.146 2.050 RESID 27 (V): CA 65.553 65.553 66.209 -0.656 RESID 27 (V): CB 30.254 30.254 32.015 -1.761 RESID 27 (V): H 7.298 7.298 7.787 -0.489 RESID 28 (E): N 119.829 119.829 117.151 2.678 RESID 28 (E): HA 4.024 4.024 3.955 0.069 RESID 28 (E): C 178.030 178.030 177.745 0.285 RESID 28 (E): CA 58.974 58.974 58.525 0.449 RESID 28 (E): CB 29.235 29.235 29.386 -0.151 RESID 28 (E): H 8.147 8.147 7.904 0.243 RESID 29 (E): N 116.088 116.088 120.562 -4.474 RESID 29 (E): HA 4.135 4.135 4.194 -0.059 RESID 29 (E): C 178.427 178.427 178.019 0.408 RESID 29 (E): CA 57.645 57.645 58.214 -0.569 RESID 29 (E): CB 31.579 31.579 30.322 1.257 RESID 29 (E): H 7.864 7.864 7.718 0.146 RESID 30 (K): N 115.033 115.033 118.405 -3.372 RESID 30 (K): HA 4.168 4.168 4.363 -0.195 RESID 30 (K): C 176.566 176.566 175.385 1.181 RESID 30 (K): CA 56.048 56.048 53.960 2.088 RESID 30 (K): CB 31.871 31.871 31.727 0.144 RESID 30 (K): H 8.473 8.473 8.130 0.343 RESID 31 (A): N 122.614 122.614 121.040 1.574 RESID 31 (A): HA 3.836 3.836 3.627 0.209 RESID 31 (A): C 174.036 174.036 177.997 -3.961 RESID 31 (A): CA 50.773 50.773 52.920 -2.147 RESID 31 (A): CB 17.970 17.970 18.411 -0.441 RESID 31 (A): H 7.738 7.738 7.752 -0.014 RESID 32 (F): N 113.865 113.865 119.055 -5.190 RESID 32 (F): HA 4.503 4.503 4.507 -0.004 RESID 32 (F): C 174.507 174.507 175.540 -1.033 RESID 32 (F): CA 57.352 57.352 56.678 0.674 RESID 32 (F): CB 37.875 37.875 36.673 1.202 RESID 32 (F): H 7.142 7.142 8.234 -1.092 RESID 33 (S): N 114.177 114.177 117.261 -3.084 RESID 33 (S): HA 4.717 4.717 4.390 0.327 RESID 33 (S): CA 56.181 56.181 57.328 -1.147 RESID 33 (S): CB 63.210 63.210 62.972 0.238 RESID 33 (S): H 7.142 7.142 7.531 -0.389 RESID 34 (P): HA 4.268 4.268 4.290 -0.022 RESID 34 (P): C 176.765 176.765 176.340 0.425 RESID 34 (P): CA 65.427 65.427 64.654 0.773 RESID 34 (P): CB 31.427 31.427 31.596 -0.169 RESID 35 (E): N 116.435 116.435 116.954 -0.519 RESID 35 (E): HA 4.147 4.147 4.296 -0.149 RESID 35 (E): C 179.543 179.543 177.370 2.173 RESID 35 (E): CA 59.110 59.110 57.834 1.276 RESID 35 (E): CB 29.821 29.821 28.699 1.122 RESID 35 (E): H 8.257 8.257 8.080 0.177 RESID 36 (V): N 117.143 117.143 121.203 -4.060 RESID 36 (V): HA 3.856 3.856 3.728 0.128 RESID 36 (V): C 178.699 178.699 177.055 1.644 RESID 36 (V): CA 65.846 65.846 65.811 0.035 RESID 36 (V): CB 31.286 31.286 31.489 -0.203 RESID 36 (V): H 8.243 8.243 7.477 0.766 RESID 37 (I): N 118.552 118.552 120.470 -1.918 RESID 37 (I): HA 3.965 3.965 3.723 0.242 RESID 37 (I): CA 66.003 66.003 65.951 0.052 RESID 37 (I): CB 41.537 41.537 34.656 6.881 RESID 37 (I): H 7.538 7.538 7.887 -0.349 RESID 38 (P): HA 4.446 4.446 4.334 0.112 RESID 38 (P): C 180.064 180.064 179.190 0.874 RESID 38 (P): CA 64.255 64.255 65.821 -1.566 RESID 38 (P): CB 30.254 30.254 31.395 -1.141 RESID 39 (M): N 115.427 115.427 118.264 -2.837 RESID 39 (M): HA 4.286 4.286 4.171 0.115 RESID 39 (M): C 175.624 175.624 178.973 -3.349 RESID 39 (M): CA 58.979 58.979 59.622 -0.643 RESID 39 (M): CB 32.013 32.013 32.687 -0.674 RESID 39 (M): H 7.038 7.038 7.734 -0.696 RESID 40 (F): N 121.364 121.364 118.364 3.000 RESID 40 (F): HA 4.404 4.404 4.464 -0.060 RESID 40 (F): C 178.675 178.675 178.072 0.603 RESID 40 (F): CA 61.910 61.910 60.272 1.638 RESID 40 (F): CB 43.151 43.151 38.374 4.777 RESID 40 (F): H 8.832 8.832 8.738 0.094 RESID 41 (S): N 113.865 113.865 115.691 -1.826 RESID 41 (S): HA 3.806 3.806 4.123 -0.317 RESID 41 (S): C 175.748 175.748 176.729 -0.981 RESID 41 (S): CA 62.038 62.038 61.511 0.527 RESID 41 (S): CB 61.317 61.317 63.298 -1.981 RESID 41 (S): H 8.314 8.314 7.984 0.330 RESID 42 (A): N 121.676 121.676 124.272 -2.596 RESID 42 (A): HA 4.036 4.036 4.144 -0.108 RESID 42 (A): C 180.386 180.386 179.994 0.392 RESID 42 (A): CA 55.459 55.459 54.740 0.719 RESID 42 (A): CB 17.520 17.520 18.821 -1.301 RESID 42 (A): H 7.705 7.705 8.006 -0.301 RESID 43 (L): N 116.439 116.439 117.231 -0.792 RESID 43 (L): HA 4.102 4.102 4.153 -0.051 RESID 43 (L): C 176.393 176.393 177.895 -1.502 RESID 43 (L): CA 57.217 57.217 56.861 0.355 RESID 43 (L): CB 41.829 41.829 42.252 -0.423 RESID 43 (L): H 7.791 7.791 8.135 -0.344 RESID 44 (S): N 108.865 108.865 112.074 -3.209 RESID 44 (S): HA 3.986 3.986 4.631 -0.645 RESID 44 (S): C 174.656 174.656 173.849 0.807 RESID 44 (S): CA 58.974 58.974 57.260 1.714 RESID 44 (S): CB 63.082 63.082 63.265 -0.183 RESID 44 (S): H 7.054 7.054 7.593 -0.539 RESID 45 (E): N 124.801 124.801 120.660 4.141 RESID 45 (E): HA 3.977 3.977 4.057 -0.080 RESID 45 (E): C 178.079 178.079 177.579 0.500 RESID 45 (E): CA 57.806 57.806 57.726 0.080 RESID 45 (E): CB 28.496 28.496 29.537 -1.040 RESID 45 (E): H 7.027 7.027 7.502 -0.475 RESID 46 (G): N 114.559 114.559 110.941 3.618 RESID 46 (G): C 174.011 174.011 173.472 0.539 RESID 46 (G): CA 45.344 45.344 44.903 0.441 RESID 46 (G): H 9.209 9.209 8.657 0.552 RESID 47 (A): N 119.177 119.177 124.254 -5.077 RESID 47 (A): HA 4.387 4.387 3.955 0.432 RESID 47 (A): C 178.055 178.055 175.979 2.076 RESID 47 (A): CA 52.373 52.373 52.822 -0.449 RESID 47 (A): CB 18.556 18.556 18.198 0.358 RESID 47 (A): H 7.377 7.377 7.912 -0.535 RESID 48 (T): N 109.408 109.408 114.630 -5.222 RESID 48 (T): HA 4.336 4.336 4.627 -0.291 RESID 48 (T): CA 59.560 59.560 58.578 0.982 RESID 48 (T): CB 66.221 66.221 69.161 -2.940 RESID 48 (T): H 8.681 8.681 7.843 0.838 RESID 49 (P): C 176.690 176.690 176.343 0.347 RESID 50 (Q): N 117.614 117.614 115.482 2.132 RESID 50 (Q): HA 4.214 4.214 4.338 -0.124 RESID 50 (Q): C 178.749 178.749 177.248 1.501 RESID 50 (Q): CA 58.705 58.705 57.258 1.447 RESID 50 (Q): CB 28.410 28.410 28.959 -0.549 RESID 50 (Q): H 8.129 8.129 8.218 -0.089 RESID 51 (D): N 119.604 119.604 122.360 -2.756 RESID 51 (D): HA 4.308 4.308 4.500 -0.192 RESID 51 (D): C 178.203 178.203 178.275 -0.072 RESID 51 (D): CA 57.806 57.806 56.387 1.419 RESID 51 (D): CB 42.573 42.573 40.449 2.124 RESID 51 (D): H 7.833 7.833 8.178 -0.345 RESID 52 (L): N 119.802 119.802 119.365 0.437 RESID 52 (L): HA 4.255 4.255 4.107 0.148 RESID 52 (L): C 178.898 178.898 179.492 -0.594 RESID 52 (L): CA 57.220 57.220 57.791 -0.571 RESID 52 (L): CB 41.987 41.987 41.983 0.004 RESID 52 (L): H 8.414 8.414 8.020 0.394 RESID 53 (N): N 117.846 117.846 116.508 1.338 RESID 53 (N): HA 4.650 4.650 4.739 -0.089 RESID 53 (N): C 178.030 178.030 177.722 0.308 RESID 53 (N): CA 57.001 57.001 56.171 0.830 RESID 53 (N): CB 37.143 37.143 38.273 -1.130 RESID 53 (N): H 8.406 8.406 8.418 -0.012 RESID 54 (T): N 119.604 119.604 118.054 1.550 RESID 54 (T): HA 4.123 4.123 4.219 -0.096 RESID 54 (T): C 178.055 178.055 175.976 2.079 RESID 54 (T): CA 66.825 66.825 66.860 -0.035 RESID 54 (T): CB 68.387 68.387 69.030 -0.643 RESID 54 (T): H 8.397 8.397 7.957 0.440 RESID 55 (M): N 121.361 121.361 119.880 1.481 RESID 55 (M): HA 4.042 4.042 4.227 -0.185 RESID 55 (M): CA 60.146 60.146 58.724 1.422 RESID 55 (M): CB 32.599 32.599 31.926 0.673 RESID 55 (M): H 8.320 8.320 8.490 -0.170 RESID 56 (L): N 120.658 120.658 116.811 3.847 RESID 56 (L): HA 4.403 4.403 4.506 -0.103 RESID 56 (L): C 178.948 178.948 179.016 -0.068 RESID 56 (L): CA 58.231 58.231 57.442 0.789 RESID 56 (L): CB 41.244 41.244 42.045 -0.801 RESID 56 (L): H 8.422 8.422 7.667 0.755 RESID 57 (N): N 115.427 115.427 118.753 -3.326 RESID 57 (N): HA 4.567 4.567 4.607 -0.040 RESID 57 (N): C 176.814 176.814 176.308 0.506 RESID 57 (N): CA 55.009 55.009 56.128 -1.119 RESID 57 (N): CB 38.022 38.022 39.242 -1.220 RESID 57 (N): H 8.496 8.496 7.862 0.634 RESID 58 (T): N 111.517 111.517 117.573 -6.056 RESID 58 (T): HA 4.149 4.149 4.435 -0.286 RESID 58 (T): C 174.358 174.358 174.295 0.063 RESID 58 (T): CA 64.381 64.381 62.802 1.579 RESID 58 (T): CB 68.775 68.775 68.350 0.425 RESID 58 (T): H 7.516 7.516 8.129 -0.613 RESID 59 (V): N 119.955 119.955 120.285 -0.330 RESID 59 (V): HA 3.893 3.893 4.222 -0.329 RESID 59 (V): C 175.822 175.822 176.253 -0.431 RESID 59 (V): CA 62.624 62.624 62.338 0.286 RESID 59 (V): CB 30.993 30.993 31.652 -0.659 RESID 59 (V): H 7.291 7.291 7.299 -0.008 RESID 60 (G): N 114.330 114.330 106.795 7.535 RESID 60 (G): CA 44.910 44.910 45.282 -0.372 RESID 60 (G): H 8.318 8.318 7.539 0.779 RESID 61 (G): N 108.705 108.705 109.124 -0.419 RESID 61 (G): C 174.706 174.706 174.120 0.586 RESID 61 (G): CA 45.496 45.496 44.759 0.737 RESID 61 (G): H 8.290 8.290 8.044 0.246 RESID 62 (H): N 118.549 118.549 117.602 0.947 RESID 62 (H): HA 4.636 4.636 4.431 0.205 RESID 62 (H): C 175.078 175.078 175.268 -0.190 RESID 62 (H): CA 55.302 55.302 53.579 1.723 RESID 62 (H): CB 28.064 28.064 27.070 0.994 RESID 62 (H): H 8.147 8.147 7.884 0.263 RESID 63 (Q): N 119.604 119.604 123.524 -3.920 RESID 63 (Q): HA 4.184 4.184 3.871 0.313 RESID 63 (Q): C 178.352 178.352 176.974 1.378 RESID 63 (Q): CA 59.642 59.642 58.943 0.699 RESID 63 (Q): CB 28.098 28.098 27.819 0.279 RESID 63 (Q): H 8.405 8.405 8.462 -0.057 RESID 64 (A): N 121.364 121.364 122.092 -0.728 RESID 64 (A): HA 4.097 4.097 3.937 0.160 RESID 64 (A): C 180.486 180.486 179.073 1.413 RESID 64 (A): CA 54.716 54.716 54.608 0.108 RESID 64 (A): CB 17.813 17.813 17.771 0.042 RESID 64 (A): H 8.690 8.690 8.409 0.281 RESID 65 (A): N 121.676 121.676 121.069 0.607 RESID 65 (A): HA 3.938 3.938 3.771 0.167 RESID 65 (A): C 179.196 179.196 179.380 -0.184 RESID 65 (A): CA 54.288 54.288 54.402 -0.114 RESID 65 (A): CB 18.399 18.399 17.655 0.744 RESID 65 (A): H 7.954 7.954 7.484 0.470 RESID 66 (M): N 116.791 116.791 117.490 -0.699 RESID 66 (M): HA 4.277 4.277 3.874 0.403 RESID 66 (M): C 178.278 178.278 178.759 -0.481 RESID 66 (M): CA 55.894 55.894 59.266 -3.372 RESID 66 (M): CB 30.284 30.284 31.844 -1.560 RESID 66 (M): H 8.238 8.238 8.160 0.078 RESID 67 (Q): N 119.955 119.955 118.722 1.233 RESID 67 (Q): HA 4.053 4.053 3.982 0.071 RESID 67 (Q): C 179.369 179.369 178.512 0.857 RESID 67 (Q): CA 58.705 58.705 58.947 -0.242 RESID 67 (Q): CB 27.473 27.473 28.540 -1.067 RESID 67 (Q): H 8.395 8.395 8.195 0.200 RESID 68 (M): N 119.955 119.955 119.209 0.746 RESID 68 (M): HA 4.198 4.198 4.070 0.128 RESID 68 (M): CA 58.393 58.393 58.526 -0.133 RESID 68 (M): CB 31.443 31.443 32.242 -0.799 RESID 68 (M): H 7.684 7.684 7.835 -0.151 RESID 69 (L): N 122.926 122.926 121.195 1.731 RESID 69 (L): HA 3.820 3.820 3.962 -0.142 RESID 69 (L): C 178.303 178.303 178.020 0.283 RESID 69 (L): CA 58.817 58.817 58.488 0.329 RESID 69 (L): CB 41.244 41.244 41.206 0.038 RESID 69 (L): H 8.385 8.385 8.419 -0.034 RESID 70 (K): N 118.900 118.900 119.317 -0.417 RESID 70 (K): HA 3.968 3.968 3.827 0.141 RESID 70 (K): C 178.303 178.303 178.632 -0.329 RESID 70 (K): CA 59.402 59.402 59.116 0.286 RESID 70 (K): CB 31.871 31.871 31.786 0.085 RESID 70 (K): H 8.408 8.408 8.122 0.286 RESID 71 (E): N 118.549 118.549 118.402 0.147 RESID 71 (E): HA 4.075 4.075 4.033 0.042 RESID 71 (E): C 179.344 179.344 178.832 0.512 RESID 71 (E): CA 59.110 59.110 59.739 -0.629 RESID 71 (E): CB 28.357 28.357 29.519 -1.162 RESID 71 (E): H 8.146 8.146 8.012 0.134 RESID 72 (T): N 117.494 117.494 116.908 0.586 RESID 72 (T): HA 4.019 4.019 4.168 -0.148 RESID 72 (T): C 176.789 176.789 176.734 0.055 RESID 72 (T): CA 66.589 66.589 66.724 -0.135 RESID 72 (T): CB 69.068 69.068 68.669 0.399 RESID 72 (T): H 7.792 7.792 7.875 -0.083 RESID 73 (I): N 121.364 121.364 121.044 0.320 RESID 73 (I): HA 3.542 3.542 3.311 0.231 RESID 73 (I): C 176.938 176.938 177.270 -0.332 RESID 73 (I): CA 61.390 61.390 64.771 -3.381 RESID 73 (I): CB 37.143 37.143 37.154 -0.011 RESID 73 (I): H 8.314 8.314 8.482 -0.168 RESID 74 (N): N 115.739 115.739 118.634 -2.895 RESID 74 (N): HA 4.052 4.052 4.361 -0.309 RESID 74 (N): C 178.253 178.253 177.652 0.601 RESID 74 (N): CA 56.631 56.631 56.454 0.177 RESID 74 (N): CB 37.802 37.802 38.308 -0.506 RESID 74 (N): H 8.521 8.521 8.237 0.284 RESID 75 (E): N 121.972 121.972 119.523 2.449 RESID 75 (E): HA 4.088 4.088 4.010 0.078 RESID 75 (E): C 178.724 178.724 178.651 0.073 RESID 75 (E): CA 59.110 59.110 59.510 -0.399 RESID 75 (E): CB 28.586 28.586 29.203 -0.617 RESID 75 (E): H 7.860 7.860 8.177 -0.317 RESID 76 (E): N 121.051 121.051 119.639 1.412 RESID 76 (E): HA 4.504 4.504 4.004 0.500 RESID 76 (E): C 178.600 178.600 178.672 -0.072 RESID 76 (E): CA 57.806 57.806 58.724 -0.918 RESID 76 (E): CB 30.272 30.272 28.601 1.671 RESID 76 (E): H 8.291 8.291 7.792 0.499 RESID 77 (A): N 122.614 122.614 121.377 1.237 RESID 77 (A): HA 3.822 3.822 4.059 -0.237 RESID 77 (A): C 178.724 178.724 179.253 -0.529 RESID 77 (A): CA 53.702 53.702 54.861 -1.159 RESID 77 (A): CB 16.799 16.799 18.255 -1.456 RESID 77 (A): H 8.253 8.253 7.816 0.437 RESID 78 (A): N 118.900 118.900 121.469 -2.569 RESID 78 (A): HA 4.275 4.275 4.003 0.272 RESID 78 (A): C 180.585 180.585 179.865 0.720 RESID 78 (A): CA 53.838 53.838 55.207 -1.369 RESID 78 (A): CB 18.556 18.556 18.475 0.081 RESID 78 (A): H 7.579 7.579 8.113 -0.534 RESID 79 (E): N 122.416 122.416 118.534 3.882 RESID 79 (E): HA 4.119 4.119 4.073 0.046 RESID 79 (E): C 176.268 176.268 178.461 -2.193 RESID 79 (E): CA 58.524 58.524 58.957 -0.433 RESID 79 (E): CB 28.650 28.650 28.945 -0.295 RESID 79 (E): H 7.879 7.879 8.113 -0.234 RESID 80 (W): N 122.416 122.416 122.593 -0.177 RESID 80 (W): HA 4.184 4.184 4.397 -0.213 RESID 80 (W): C 179.517 179.517 177.695 1.822 RESID 80 (W): CA 61.160 61.160 60.855 0.305 RESID 80 (W): H 8.279 8.279 8.134 0.145 RESID 81 (D): N 119.489 119.489 118.673 0.816 RESID 81 (D): HA 4.385 4.385 4.496 -0.111 RESID 81 (D): C 178.774 178.774 177.320 1.454 RESID 81 (D): CA 57.059 57.059 57.018 0.041 RESID 81 (D): CB 40.230 40.230 40.676 -0.446 RESID 81 (D): H 8.140 8.140 8.193 -0.053 RESID 82 (R): N 119.252 119.252 119.182 0.070 RESID 82 (R): HA 3.986 3.986 4.053 -0.067 RESID 82 (R): C 178.005 178.005 178.161 -0.156 RESID 82 (R): CA 58.817 58.817 58.533 0.284 RESID 82 (R): CB 30.407 30.407 30.151 0.256 RESID 82 (R): H 7.836 7.836 7.624 0.212 RESID 83 (L): N 118.239 118.239 117.598 0.641 RESID 83 (L): HA 3.903 3.903 4.104 -0.201 RESID 83 (L): C 175.723 175.723 177.632 -1.909 RESID 83 (L): CA 55.461 55.461 56.326 -0.865 RESID 83 (L): CB 42.122 42.122 42.125 -0.003 RESID 83 (L): H 7.548 7.548 7.748 -0.200 RESID 84 (H): N 117.143 117.143 117.413 -0.270 RESID 84 (H): HA 4.717 4.717 4.507 0.210 RESID 84 (H): CA 52.666 52.666 55.095 -2.429 RESID 84 (H): CB 26.737 26.737 29.630 -2.893 RESID 84 (H): H 7.790 7.790 7.616 0.174 RESID 85 (P): HA 4.484 4.484 4.318 0.166 RESID 85 (P): C 177.385 177.385 175.329 2.056 RESID 85 (P): CA 63.082 63.082 63.233 -0.151 RESID 85 (P): CB 31.427 31.427 31.531 -0.104 RESID 86 (V): N 120.114 120.114 123.765 -3.651 RESID 86 (V): HA 3.979 3.979 3.973 0.006 RESID 86 (V): C 176.194 176.194 175.082 1.112 RESID 86 (V): CA 61.745 61.745 61.582 0.163 RESID 86 (V): CB 32.164 32.164 33.448 -1.284 RESID 86 (V): H 8.153 8.153 7.904 0.249 RESID 87 (H): N 124.489 124.489 124.935 -0.446 RESID 87 (H): HA 4.584 4.584 4.809 -0.225 RESID 87 (H): C 174.110 174.110 174.893 -0.783 RESID 87 (H): CA 55.009 55.009 54.920 0.089 RESID 87 (H): CB 28.357 28.357 29.281 -0.924 RESID 87 (H): H 8.904 8.904 8.460 0.444 RESID 88 (A): N 126.988 126.988 124.970 2.018 RESID 88 (A): HA 4.302 4.302 4.349 -0.047 RESID 88 (A): C 177.360 177.360 177.471 -0.111 RESID 88 (A): CA 51.202 51.202 53.392 -2.190 RESID 88 (A): CB 18.399 18.399 19.410 -1.011 RESID 88 (A): H 8.474 8.474 8.182 0.292 RESID 89 (G): N 108.584 108.584 108.121 0.463 RESID 89 (G): CA 44.323 44.323 44.427 -0.104 RESID 89 (G): H 8.023 8.023 8.147 -0.124 RESID 90 (P): HA 4.491 4.491 4.709 -0.218 RESID 90 (P): C 176.616 176.616 176.162 0.454 RESID 90 (P): CA 62.917 62.917 62.509 0.408 RESID 90 (P): CB 32.164 32.164 32.953 -0.789 RESID 91 (I): N 121.361 121.361 119.046 2.315 RESID 91 (I): HA 4.163 4.163 4.379 -0.216 RESID 91 (I): C 175.624 175.624 174.873 0.751 RESID 91 (I): CA 59.402 59.402 60.420 -1.018 RESID 91 (I): CB 38.608 38.608 39.401 -0.793 RESID 91 (I): H 8.171 8.171 8.253 -0.082 RESID 92 (A): N 130.113 130.113 132.336 -2.223 RESID 92 (A): HA 4.451 4.451 4.896 -0.445 RESID 92 (A): CA 50.773 50.773 49.206 1.567 RESID 92 (A): CB 16.349 16.349 18.810 -2.461 RESID 92 (A): H 8.306 8.306 8.774 -0.468 RESID 93 (P): HA 4.366 4.366 4.364 0.002 RESID 93 (P): C 178.055 178.055 177.123 0.932 RESID 93 (P): CA 63.503 63.503 63.974 -0.471 RESID 93 (P): CB 30.407 30.407 30.832 -0.425 RESID 94 (G): N 111.052 111.052 113.265 -2.213 RESID 94 (G): C 174.036 174.036 174.293 -0.257 RESID 94 (G): CA 45.051 45.051 44.883 0.168 RESID 94 (G): H 8.653 8.653 8.574 0.079 RESID 95 (Q): N 119.177 119.177 119.473 -0.296 RESID 95 (Q): HA 4.484 4.484 4.454 0.030 RESID 95 (Q): C 175.003 175.003 174.679 0.324 RESID 95 (Q): CA 54.289 54.289 55.247 -0.958 RESID 95 (Q): CB 27.929 27.929 29.916 -1.988 RESID 95 (Q): H 7.775 7.775 7.639 0.136 RESID 96 (M): N 120.427 120.427 121.453 -1.026 RESID 96 (M): HA 4.368 4.368 4.246 0.122 RESID 96 (M): C 175.946 175.946 176.627 -0.681 RESID 96 (M): CA 54.289 54.289 56.978 -2.689 RESID 96 (M): CB 34.372 34.372 32.869 1.503 RESID 96 (M): H 8.408 8.408 8.378 0.030 RESID 97 (R): N 122.926 122.926 122.475 0.451 RESID 97 (R): HA 4.456 4.456 4.473 -0.017 RESID 97 (R): C 174.706 174.706 176.029 -1.323 RESID 97 (R): CA 54.645 54.645 55.923 -1.278 RESID 97 (R): CB 30.272 30.272 31.324 -1.052 RESID 97 (R): H 8.694 8.694 8.480 0.214 RESID 98 (E): N 123.119 123.119 118.964 4.155 RESID 98 (E): HA 4.336 4.336 4.691 -0.355 RESID 98 (E): CA 53.838 53.838 54.286 -0.448 RESID 98 (E): CB 29.082 29.082 30.013 -0.931 RESID 98 (E): H 8.695 8.695 8.682 0.013 RESID 99 (P): HA 4.190 4.190 4.137 0.053 RESID 99 (P): C 177.186 177.186 175.780 1.406 RESID 99 (P): CA 62.489 62.489 62.877 -0.388 RESID 99 (P): CB 33.772 33.772 32.511 1.260 RESID 100 (R): N 121.713 121.713 117.786 3.927 RESID 100 (R): HA 4.725 4.725 4.612 0.113 RESID 100 (R): CA 52.959 52.959 55.697 -2.739 RESID 100 (R): CB 28.514 28.514 34.121 -5.607 RESID 100 (R): H 9.784 9.784 8.118 1.666 RESID 101 (G): N 117.130 117.130 109.516 7.614 RESID 101 (G): C 175.896 175.896 175.676 0.220 RESID 101 (G): CA 48.427 48.427 47.103 1.324 RESID 101 (G): H 7.330 7.330 9.113 -1.783 RESID 102 (S): N 114.490 114.490 114.289 0.201 RESID 102 (S): HA 4.117 4.117 4.281 -0.164 RESID 102 (S): C 176.715 176.715 175.490 1.225 RESID 102 (S): CA 60.867 60.867 60.100 0.767 RESID 102 (S): CB 62.489 62.489 63.284 -0.795 RESID 102 (S): H 9.209 9.209 8.090 1.119 RESID 103 (D): N 122.768 122.768 121.321 1.447 RESID 103 (D): HA 4.351 4.351 4.599 -0.248 RESID 103 (D): C 179.667 179.667 177.802 1.865 RESID 103 (D): CA 56.634 56.634 55.636 0.997 RESID 103 (D): CB 35.530 35.530 41.085 -5.555 RESID 103 (D): H 7.060 7.060 7.772 -0.712 RESID 104 (I): N 124.176 124.176 118.673 5.503 RESID 104 (I): HA 2.989 2.989 3.681 -0.692 RESID 104 (I): C 172.498 172.498 177.348 -4.850 RESID 104 (I): CA 63.439 63.439 63.198 0.241 RESID 104 (I): CB 39.544 39.544 38.260 1.284 RESID 104 (I): H 7.218 7.218 8.342 -1.124 RESID 105 (A): N 111.869 111.869 120.438 -8.569 RESID 105 (A): HA 2.258 2.258 4.418 -2.160 RESID 105 (A): C 177.112 177.112 178.291 -1.179 RESID 105 (A): CA 49.599 49.599 53.165 -3.566 RESID 105 (A): CB 17.227 17.227 18.814 -1.587 RESID 105 (A): H 6.879 6.879 7.447 -0.568 RESID 106 (G): N 101.366 101.366 106.808 -5.442 RESID 106 (G): C 173.614 173.614 175.268 -1.654 RESID 106 (G): H 6.865 6.865 7.653 -0.788 RESID 107 (T): N 112.924 112.924 111.917 1.007 RESID 107 (T): HA 4.634 4.634 4.361 0.273 RESID 107 (T): C 176.913 176.913 175.730 1.183 RESID 107 (T): CA 63.210 63.210 63.519 -0.309 RESID 107 (T): CB 69.360 69.360 70.034 -0.674 RESID 107 (T): H 8.137 8.137 7.990 0.147 RESID 108 (T): N 105.428 105.428 114.810 -9.382 RESID 108 (T): HA 4.549 4.549 4.435 0.114 RESID 108 (T): C 173.068 173.068 173.759 -0.691 RESID 108 (T): CA 60.574 60.574 61.774 -1.200 RESID 108 (T): CB 68.775 68.775 69.354 -0.579 RESID 108 (T): H 7.045 7.045 8.072 -1.027 RESID 109 (S): N 111.365 111.365 116.705 -5.340 RESID 109 (S): HA 5.165 5.165 4.498 0.667 RESID 109 (S): C 173.962 173.962 174.404 -0.442 RESID 109 (S): CA 53.252 53.252 58.603 -5.351 RESID 109 (S): CB 66.139 66.139 63.889 2.250 RESID 109 (S): H 7.040 7.040 7.674 -0.634 RESID 110 (T): N 112.221 112.221 118.016 -5.795 RESID 110 (T): HA 4.592 4.592 4.616 -0.024 RESID 110 (T): C 175.698 175.698 174.894 0.804 RESID 110 (T): CA 59.110 59.110 60.914 -1.804 RESID 110 (T): CB 70.104 70.104 71.547 -1.443 RESID 110 (T): H 8.663 8.663 8.224 0.439 RESID 111 (L): N 121.676 121.676 124.440 -2.764 RESID 111 (L): HA 4.009 4.009 3.949 0.060 RESID 111 (L): C 177.881 177.881 178.647 -0.766 RESID 111 (L): CA 57.938 57.938 58.552 -0.614 RESID 111 (L): CB 40.591 40.591 41.990 -1.399 RESID 111 (L): H 8.697 8.697 8.880 -0.183 RESID 112 (Q): N 114.490 114.490 118.034 -3.544 RESID 112 (Q): HA 3.853 3.853 3.944 -0.091 RESID 112 (Q): C 179.394 179.394 178.040 1.354 RESID 112 (Q): CA 59.565 59.565 58.764 0.800 RESID 112 (Q): CB 27.910 27.910 27.751 0.159 RESID 112 (Q): H 8.089 8.089 8.826 -0.737 RESID 113 (E): N 119.877 119.877 120.502 -0.625 RESID 113 (E): HA 3.323 3.323 4.043 -0.720 RESID 113 (E): C 177.059 177.059 178.915 -1.856 RESID 113 (E): H 7.680 7.680 8.406 -0.726 RESID 114 (Q): N 116.439 116.439 119.747 -3.308 RESID 114 (Q): HA 4.207 4.207 4.074 0.133 RESID 114 (Q): C 178.749 178.749 178.425 0.324 RESID 114 (Q): CA 58.974 58.974 59.514 -0.541 RESID 114 (Q): CB 29.528 29.528 28.695 0.834 RESID 114 (Q): H 7.804 7.804 8.211 -0.407 RESID 115 (I): N 117.302 117.302 118.937 -1.635 RESID 115 (I): HA 3.919 3.919 3.785 0.134 RESID 115 (I): C 179.468 179.468 178.254 1.214 RESID 115 (I): CA 62.489 62.489 64.790 -2.301 RESID 115 (I): CB 37.729 37.729 37.319 0.410 RESID 115 (I): H 8.498 8.498 8.321 0.177 RESID 116 (G): N 119.604 119.604 108.114 11.490 RESID 116 (G): C 175.946 175.946 175.665 0.281 RESID 116 (G): CA 48.430 48.430 46.923 1.507 RESID 116 (G): H 8.169 8.169 8.299 -0.130 RESID 117 (W): N 121.361 121.361 122.123 -0.762 RESID 117 (W): HA 4.435 4.435 4.756 -0.321 RESID 117 (W): C 178.848 178.848 179.033 -0.185 RESID 117 (W): CA 62.496 62.496 59.136 3.360 RESID 117 (W): CB 27.323 27.323 29.912 -2.589 RESID 117 (W): H 8.273 8.273 7.985 0.288 RESID 118 (M): N 116.439 116.439 118.877 -2.438 RESID 118 (M): HA 4.051 4.051 4.211 -0.160 RESID 118 (M): C 177.286 177.286 178.112 -0.826 RESID 118 (M): CA 59.565 59.565 59.268 0.297 RESID 118 (M): CB 29.668 29.668 32.746 -3.078 RESID 118 (M): H 8.514 8.514 8.305 0.209 RESID 119 (T): N 103.866 103.866 111.832 -7.966 RESID 119 (T): HA 4.616 4.616 4.298 0.318 RESID 119 (T): C 173.565 173.565 174.762 -1.197 RESID 119 (T): CA 60.574 60.574 63.303 -2.729 RESID 119 (T): CB 69.946 69.946 69.300 0.646 RESID 119 (T): H 7.817 7.817 7.972 -0.155 RESID 120 (H): N 123.205 123.205 119.042 4.163 RESID 120 (H): HA 4.285 4.285 4.832 -0.547 RESID 120 (H): C 171.878 171.878 173.480 -1.602 RESID 120 (H): CA 56.634 56.634 54.874 1.760 RESID 120 (H): H 7.052 7.052 7.755 -0.703 RESID 121 (N): N 119.955 119.955 117.833 2.122 RESID 121 (N): HA 5.079 5.079 5.027 0.052 RESID 121 (N): CA 48.859 48.859 51.093 -2.234 RESID 121 (N): CB 39.193 39.193 39.500 -0.307 RESID 121 (N): H 7.538 7.538 7.669 -0.131 RESID 122 (P): CB 33.096 33.096 31.239 1.857 RESID 123 (P): HA 4.539 4.539 4.477 0.062 RESID 123 (P): C 176.070 176.070 175.725 0.345 RESID 123 (P): CA 63.668 63.668 63.373 0.295 RESID 123 (P): CB 31.427 31.427 31.053 0.374 RESID 124 (I): N 122.416 122.416 125.032 -2.616 RESID 124 (I): HA 4.185 4.185 4.408 -0.223 RESID 124 (I): CA 59.110 59.110 58.073 1.037 RESID 124 (I): CB 39.193 39.193 38.176 1.016 RESID 124 (I): H 8.276 8.276 7.717 0.559 RESID 125 (P): HA 4.335 4.335 4.440 -0.105 RESID 125 (P): C 176.614 176.614 177.640 -1.026 RESID 125 (P): CA 61.910 61.910 62.441 -0.531 RESID 125 (P): CB 34.358 34.358 31.930 2.428 RESID 126 (V): N 115.115 115.115 119.535 -4.420 RESID 126 (V): HA 3.492 3.492 3.962 -0.470 RESID 126 (V): C 176.393 176.393 176.631 -0.238 RESID 126 (V): CA 64.246 64.246 64.138 0.108 RESID 126 (V): CB 29.668 29.668 31.432 -1.764 RESID 126 (V): H 8.987 8.987 8.333 0.654 RESID 127 (G): N 106.990 106.990 108.245 -1.255 RESID 127 (G): CA 46.516 46.516 46.638 -0.122 RESID 127 (G): H 7.916 7.916 8.389 -0.473 RESID 128 (E): N 121.676 121.676 121.445 0.231 RESID 128 (E): HA 4.002 4.002 3.856 0.146 RESID 128 (E): C 179.444 179.444 178.988 0.456 RESID 128 (E): CA 58.817 58.817 59.408 -0.591 RESID 128 (E): CB 29.082 29.082 29.393 -0.311 RESID 128 (E): H 7.403 7.403 8.288 -0.885 RESID 129 (I): N 121.010 121.010 115.488 5.522 RESID 129 (I): HA 3.188 3.188 3.239 -0.051 RESID 129 (I): C 175.971 175.971 177.017 -1.046 RESID 129 (I): CA 65.846 65.846 64.228 1.618 RESID 129 (I): CB 39.058 39.058 36.802 2.256 RESID 129 (I): H 8.152 8.152 7.123 1.029 RESID 130 (Y): N 116.364 116.364 121.970 -5.606 RESID 130 (Y): HA 3.623 3.623 4.022 -0.399 RESID 130 (Y): C 178.526 178.526 177.539 0.987 RESID 130 (Y): H 7.470 7.470 7.423 0.047 RESID 131 (K): N 116.791 116.791 117.600 -0.809 RESID 131 (K): HA 3.678 3.678 3.916 -0.238 RESID 131 (K): C 177.608 177.608 178.781 -1.173 RESID 131 (K): CA 60.731 60.731 59.688 1.043 RESID 131 (K): CB 31.871 31.871 31.915 -0.044 RESID 131 (K): H 7.896 7.896 8.688 -0.792 RESID 132 (R): N 117.302 117.302 121.189 -3.887 RESID 132 (R): HA 4.102 4.102 3.989 0.113 RESID 132 (R): CA 58.388 58.388 59.476 -1.088 RESID 132 (R): CB 28.943 28.943 29.892 -0.949 RESID 132 (R): H 7.443 7.443 7.593 -0.150 RESID 133 (W): N 121.361 121.361 118.647 2.714 RESID 133 (W): HA 4.670 4.670 4.532 0.138 RESID 133 (W): C 178.129 178.129 178.974 -0.845 RESID 133 (W): CA 59.110 59.110 58.913 0.197 RESID 133 (W): CB 27.929 27.929 28.810 -0.881 RESID 133 (W): H 8.062 8.062 8.171 -0.109 RESID 134 (I): N 119.252 119.252 119.402 -0.150 RESID 134 (I): HA 3.542 3.542 3.486 0.056 RESID 134 (I): C 178.129 178.129 178.105 0.024 RESID 134 (I): CA 65.553 65.553 65.740 -0.188 RESID 134 (I): CB 37.875 37.875 37.623 0.252 RESID 134 (I): H 8.416 8.416 8.484 -0.068 RESID 135 (I): N 121.051 121.051 119.341 1.710 RESID 135 (I): HA 3.471 3.471 3.716 -0.245 RESID 135 (I): C 178.625 178.625 178.067 0.558 RESID 135 (I): CA 65.418 65.418 63.767 1.651 RESID 135 (I): CB 38.472 38.472 37.116 1.356 RESID 135 (I): H 8.681 8.681 8.182 0.499 RESID 136 (L): N 121.715 121.715 121.043 0.672 RESID 136 (L): HA 4.254 4.254 3.924 0.330 RESID 136 (L): C 180.560 180.560 179.073 1.487 RESID 136 (L): CA 58.817 58.817 58.902 -0.085 RESID 136 (L): CB 41.244 41.244 41.619 -0.375 RESID 136 (L): H 8.291 8.291 8.360 -0.069 RESID 137 (G): N 107.650 107.650 106.261 1.389 RESID 137 (G): C 175.351 175.351 175.808 -0.457 RESID 137 (G): CA 44.916 44.916 47.113 -2.197 RESID 137 (G): H 8.020 8.020 8.168 -0.148 RESID 138 (L): N 121.051 121.051 122.659 -1.608 RESID 138 (L): HA 3.936 3.936 3.830 0.106 RESID 138 (L): C 178.699 178.699 178.498 0.201 RESID 138 (L): CA 58.974 58.974 57.518 1.456 RESID 138 (L): CB 41.355 41.355 41.685 -0.330 RESID 138 (L): H 9.388 9.388 7.783 1.605 RESID 139 (N): N 115.739 115.739 116.149 -0.410 RESID 139 (N): HA 4.372 4.372 4.345 0.027 RESID 139 (N): C 177.583 177.583 177.365 0.218 RESID 139 (N): CA 57.645 57.645 55.987 1.658 RESID 139 (N): CB 38.388 38.388 38.214 0.174 RESID 139 (N): H 8.476 8.476 8.183 0.293 RESID 140 (K): N 119.252 119.252 120.243 -0.991 RESID 140 (K): HA 4.096 4.096 3.946 0.150 RESID 140 (K): C 177.558 177.558 178.871 -1.313 RESID 140 (K): CA 59.565 59.565 59.487 0.078 RESID 140 (K): CB 32.599 32.599 32.537 0.062 RESID 140 (K): H 7.523 7.523 7.790 -0.267 RESID 141 (I): N 120.307 120.307 117.773 2.534 RESID 141 (I): HA 3.753 3.753 3.600 0.153 RESID 141 (I): C 178.055 178.055 177.434 0.621 RESID 141 (I): CA 65.854 65.854 64.544 1.310 RESID 141 (I): CB 37.887 37.887 36.815 1.072 RESID 141 (I): H 7.690 7.690 7.699 -0.009 RESID 142 (V): N 118.900 118.900 119.669 -0.769 RESID 142 (V): HA 3.964 3.964 2.718 1.246 RESID 142 (V): C 178.179 178.179 176.685 1.494 RESID 142 (V): CA 64.862 64.862 65.792 -0.930 RESID 142 (V): CB 31.579 31.579 31.651 -0.072 RESID 142 (V): H 8.565 8.565 7.982 0.583 RESID 143 (R): N 117.846 117.846 117.325 0.521 RESID 143 (R): HA 4.133 4.133 3.906 0.227 RESID 143 (R): C 178.699 178.699 179.210 -0.511 RESID 143 (R): CA 58.393 58.393 58.596 -0.202 RESID 143 (R): H 7.442 7.442 7.359 0.083 RESID 144 (M): N 117.846 117.846 118.978 -1.132 RESID 144 (M): HA 4.177 4.177 4.069 0.108 RESID 144 (M): C 176.715 176.715 177.057 -0.342 RESID 144 (M): CA 57.059 57.059 58.927 -1.868 RESID 144 (M): CB 32.599 32.599 33.405 -0.806 RESID 144 (M): H 7.772 7.772 7.420 0.352 RESID 145 (Y): N 116.989 116.989 109.664 7.325 RESID 145 (Y): HA 4.567 4.567 5.082 -0.515 RESID 145 (Y): C 175.673 175.673 174.713 0.960 RESID 145 (Y): CA 57.806 57.806 54.214 3.592 RESID 145 (Y): CB 38.461 38.461 36.923 1.538 RESID 145 (Y): H 7.903 7.903 6.906 0.997 RESID 146 (S): N 117.315 117.315 117.734 -0.419 RESID 146 (S): HA 4.753 4.753 4.526 0.227 RESID 146 (S): CA 55.888 55.888 55.936 -0.048 RESID 146 (S): CB 63.503 63.503 64.574 -1.071 RESID 146 (S): H 7.782 7.782 7.047 0.735 RESID 147 (P): HA 4.112 4.112 4.455 -0.343 RESID 147 (P): C 177.360 177.360 177.785 -0.425 RESID 147 (P): CA 62.489 62.489 64.291 -1.802 RESID 147 (P): CB 31.142 31.142 31.674 -0.531 RESID 148 (T): N 114.330 114.330 112.436 1.894 RESID 148 (T): HA 4.215 4.215 4.011 0.204 RESID 148 (T): C 174.234 174.234 176.071 -1.837 RESID 148 (T): CA 61.910 61.910 65.230 -3.320 RESID 148 (T): CB 68.944 68.944 67.813 1.131 RESID 148 (T): H 8.090 8.090 8.270 -0.180 RESID 149 (S): N 116.989 116.989 115.514 1.475 RESID 149 (S): HA 4.455 4.455 4.403 0.052 RESID 149 (S): C 178.575 178.575 176.467 2.108 RESID 149 (S): CA 57.499 57.499 59.845 -2.346 RESID 149 (S): CB 64.089 64.089 63.414 0.675 RESID 149 (S): H 8.250 8.250 7.468 0.782 RESID 150 (I): N 122.301 122.301 122.616 -0.315 RESID 150 (I): HA 4.074 4.074 3.722 0.352 RESID 150 (I): C 178.451 178.451 177.618 0.833 RESID 150 (I): CA 60.867 60.867 63.296 -2.429 RESID 150 (I): CB 40.220 40.220 36.896 3.324 RESID 150 (I): H 7.877 7.877 7.388 0.489 RESID 151 (L): N 118.864 118.864 118.867 -0.003 RESID 151 (L): HA 3.853 3.853 4.056 -0.203 RESID 151 (L): C 177.608 177.608 177.838 -0.230 RESID 151 (L): CA 57.217 57.217 56.948 0.269 RESID 151 (L): CB 40.788 40.788 40.994 -0.206 RESID 151 (L): H 7.544 7.544 7.538 0.006 RESID 152 (D): N 115.736 115.736 118.582 -2.846 RESID 152 (D): HA 4.624 4.624 4.565 0.059 RESID 152 (D): C 175.772 175.772 176.427 -0.655 RESID 152 (D): CA 53.252 53.252 55.774 -2.522 RESID 152 (D): CB 40.410 40.410 41.773 -1.363 RESID 152 (D): H 7.610 7.610 7.603 0.007 RESID 153 (I): N 121.699 121.699 121.513 0.186 RESID 153 (I): HA 4.151 4.151 4.358 -0.207 RESID 153 (I): C 173.713 173.713 174.642 -0.929 RESID 153 (I): CA 59.402 59.402 60.660 -1.258 RESID 153 (I): CB 35.093 35.093 36.713 -1.620 RESID 153 (I): H 7.406 7.406 7.512 -0.106 RESID 154 (R): N 124.877 124.877 125.207 -0.330 RESID 154 (R): HA 4.750 4.750 4.946 -0.196 RESID 154 (R): C 175.723 175.723 175.166 0.557 RESID 154 (R): CA 53.838 53.838 53.079 0.759 RESID 154 (R): CB 30.272 30.272 32.472 -2.200 RESID 154 (R): H 8.193 8.193 7.847 0.346 RESID 155 (Q): N 126.363 126.363 120.218 6.145 RESID 155 (Q): HA 3.720 3.720 3.756 -0.036 RESID 155 (Q): C 177.037 177.037 176.027 1.010 RESID 155 (Q): CA 54.875 54.875 56.137 -1.262 RESID 155 (Q): CB 26.151 26.151 27.994 -1.843 RESID 155 (Q): H 7.647 7.647 7.945 -0.298 RESID 156 (G): N 116.439 116.439 113.878 2.561 RESID 156 (G): CA 44.465 44.465 42.993 1.472 RESID 156 (G): H 9.772 9.772 8.183 1.589 RESID 157 (P): HA 4.372 4.372 4.341 0.031 RESID 157 (P): C 178.551 178.551 177.457 1.094 RESID 157 (P): CA 64.832 64.832 64.032 0.799 RESID 157 (P): CB 30.857 30.857 32.345 -1.488 RESID 158 (K): N 116.364 116.364 118.678 -2.314 RESID 158 (K): HA 4.277 4.277 4.416 -0.139 RESID 158 (K): C 175.499 175.499 175.961 -0.462 RESID 158 (K): CA 54.423 54.423 56.079 -1.656 RESID 158 (K): CB 31.427 31.427 33.258 -1.831 RESID 158 (K): H 8.511 8.511 8.308 0.203 RESID 159 (E): N 125.580 125.580 122.532 3.048 RESID 159 (E): HA 4.537 4.537 4.562 -0.025 RESID 159 (E): CA 54.874 54.874 53.803 1.071 RESID 159 (E): CB 30.993 30.993 30.229 0.764 RESID 159 (E): H 6.922 6.922 7.912 -0.990 RESID 160 (P): HA 4.556 4.556 4.615 -0.059 RESID 160 (P): C 177.410 177.410 176.807 0.603 RESID 161 (F): N 128.041 128.041 127.224 0.817 RESID 161 (F): HA 4.381 4.381 4.364 0.017 RESID 161 (F): C 176.740 176.740 177.150 -0.410 RESID 161 (F): CA 61.910 61.910 59.866 2.044 RESID 161 (F): CB 38.608 38.608 39.563 -0.955 RESID 161 (F): H 9.424 9.424 8.904 0.520 RESID 162 (R): N 115.115 115.115 120.085 -4.970 RESID 162 (R): HA 3.711 3.711 4.040 -0.329 RESID 162 (R): C 177.162 177.162 178.383 -1.221 RESID 162 (R): CA 59.695 59.695 59.569 0.126 RESID 162 (R): CB 29.646 29.646 29.581 0.065 RESID 162 (R): H 8.989 8.989 8.621 0.368 RESID 163 (D): N 118.239 118.239 117.301 0.938 RESID 163 (D): HA 4.302 4.302 4.497 -0.195 RESID 163 (D): C 178.055 178.055 177.848 0.207 RESID 163 (D): CA 56.474 56.474 57.026 -0.552 RESID 163 (D): CB 39.644 39.644 40.928 -1.284 RESID 163 (D): H 6.863 6.863 8.351 -1.488 RESID 164 (Y): N 124.174 124.174 121.751 2.423 RESID 164 (Y): HA 4.455 4.455 4.149 0.306 RESID 164 (Y): C 177.459 177.459 176.972 0.487 RESID 164 (Y): CA 57.217 57.217 61.274 -4.057 RESID 164 (Y): CB 37.729 37.729 38.540 -0.811 RESID 164 (Y): H 7.469 7.469 7.858 -0.389 RESID 165 (V): N 119.955 119.955 117.991 1.964 RESID 165 (V): HA 2.690 2.690 3.073 -0.383 RESID 165 (V): C 177.658 177.658 176.711 0.947 RESID 165 (V): CA 66.013 66.013 65.386 0.627 RESID 165 (V): CB 30.857 30.857 31.276 -0.419 RESID 165 (V): H 8.153 8.153 7.869 0.284 RESID 166 (D): N 117.302 117.302 119.565 -2.263 RESID 166 (D): HA 4.389 4.389 3.871 0.518 RESID 166 (D): C 176.219 176.219 178.024 -1.805 RESID 166 (D): CA 57.220 57.220 57.100 0.120 RESID 166 (D): CB 40.220 40.220 40.692 -0.472 RESID 166 (D): H 7.444 7.444 7.378 0.066 RESID 167 (R): N 119.489 119.489 118.170 1.319 RESID 167 (R): HA 4.114 4.114 3.929 0.185 RESID 167 (R): C 176.293 176.293 178.310 -2.017 RESID 167 (R): CA 59.402 59.402 58.230 1.172 RESID 167 (R): CB 30.114 30.114 29.955 0.159 RESID 167 (R): H 7.845 7.845 7.404 0.441 RESID 168 (F): N 123.864 123.864 122.793 1.071 RESID 168 (F): HA 3.804 3.804 3.873 -0.069 RESID 168 (F): C 177.087 177.087 176.630 0.457 RESID 168 (F): CA 61.453 61.453 61.833 -0.380 RESID 168 (F): CB 36.715 36.715 38.782 -2.067 RESID 168 (F): H 8.912 8.912 7.343 1.569 RESID 169 (Y): N 116.052 116.052 115.391 0.661 RESID 169 (Y): HA 4.033 4.033 4.305 -0.272 RESID 169 (Y): C 175.673 175.673 177.656 -1.983 RESID 169 (Y): CA 61.317 61.317 58.500 2.817 RESID 169 (Y): CB 36.703 36.703 37.079 -0.376 RESID 169 (Y): H 8.517 8.517 7.750 0.767 RESID 170 (K): N 121.676 121.676 121.086 0.590 RESID 170 (K): HA 3.978 3.978 3.989 -0.011 RESID 170 (K): C 176.219 176.219 178.332 -2.113 RESID 170 (K): CA 59.695 59.695 60.101 -0.406 RESID 170 (K): CB 31.871 31.871 32.033 -0.162 RESID 170 (K): H 8.295 8.295 7.177 1.118 RESID 171 (T): N 116.791 116.791 114.713 2.078 RESID 171 (T): HA 3.951 3.951 4.113 -0.162 RESID 171 (T): C 179.096 179.096 175.764 3.332 RESID 171 (T): CA 66.432 66.432 65.977 0.455 RESID 171 (T): CB 67.896 67.896 68.822 -0.926 RESID 171 (T): H 7.607 7.607 7.756 -0.149 RESID 172 (L): N 122.768 122.768 121.074 1.694 RESID 172 (L): HA 3.820 3.820 4.181 -0.361 RESID 172 (L): C 176.913 176.913 177.771 -0.858 RESID 172 (L): CA 57.352 57.352 57.260 0.092 RESID 172 (L): CB 41.537 41.537 41.972 -0.435 RESID 172 (L): H 7.874 7.874 7.503 0.371 RESID 173 (R): N 116.663 116.663 119.432 -2.769 RESID 173 (R): HA 4.135 4.135 4.167 -0.032 RESID 173 (R): C 178.055 178.055 178.232 -0.177 RESID 173 (R): CA 57.645 57.645 58.157 -0.513 RESID 173 (R): CB 29.235 29.235 30.160 -0.925 RESID 173 (R): H 7.899 7.899 8.294 -0.395 RESID 174 (A): N 121.051 121.051 120.526 0.525 RESID 174 (A): HA 4.210 4.210 4.210 0.000 RESID 174 (A): C 175.648 175.648 178.682 -3.034 RESID 174 (A): CA 52.959 52.959 53.727 -0.768 RESID 174 (A): CB 17.520 17.520 18.525 -1.005 RESID 174 (A): H 7.520 7.520 7.716 -0.196 RESID 175 (E): N 117.846 117.846 118.220 -0.374 RESID 175 (E): HA 4.239 4.239 4.269 -0.030 RESID 175 (E): C 176.765 176.765 177.305 -0.540 RESID 175 (E): CA 55.888 55.888 58.037 -2.149 RESID 175 (E): CB 29.082 29.082 30.324 -1.242 RESID 175 (E): H 7.782 7.782 7.696 0.086 RESID 176 (Q): N 118.239 118.239 116.142 2.097 RESID 176 (Q): HA 4.163 4.163 4.534 -0.371 RESID 176 (Q): C 178.551 178.551 173.793 4.758 RESID 176 (Q): CA 55.595 55.595 55.165 0.430 RESID 176 (Q): CB 27.982 27.982 33.013 -5.031 RESID 176 (Q): H 8.089 8.089 8.033 0.056 RESID 177 (A): N 122.768 122.768 124.003 -1.235 RESID 177 (A): HA 4.285 4.285 4.669 -0.384 RESID 177 (A): C 176.616 176.616 176.587 0.029 RESID 177 (A): CA 53.720 53.720 52.876 0.845 RESID 177 (A): CB 17.944 17.944 19.474 -1.530 RESID 177 (A): H 7.859 7.859 8.540 -0.681 RESID 178 (S): N 114.490 114.490 115.880 -1.390 RESID 178 (S): HA 4.356 4.356 4.618 -0.262 RESID 178 (S): C 174.706 174.706 173.446 1.260 RESID 178 (S): CA 57.645 57.645 58.821 -1.176 RESID 178 (S): CB 63.796 63.796 63.496 0.300 RESID 178 (S): H 8.086 8.086 8.347 -0.261 RESID 179 (Q): N 120.739 120.739 120.073 0.666 RESID 179 (Q): HA 4.135 4.135 4.625 -0.490 RESID 179 (Q): C 177.286 177.286 174.953 2.333 RESID 179 (Q): CA 56.474 56.474 55.349 1.125 RESID 179 (Q): CB 28.064 28.064 30.593 -2.529 RESID 179 (Q): H 8.469 8.469 7.688 0.781 RESID 180 (E): N 118.864 118.864 119.142 -0.278 RESID 180 (E): HA 4.199 4.199 4.363 -0.164 RESID 180 (E): C 177.583 177.583 177.286 0.297 RESID 180 (E): CA 57.059 57.059 57.153 -0.094 RESID 180 (E): CB 28.650 28.650 29.524 -0.874 RESID 180 (E): H 8.387 8.387 8.499 -0.112 RESID 181 (V): N 120.114 120.114 116.340 3.774 RESID 181 (V): HA 3.917 3.917 4.017 -0.100 RESID 181 (V): C 178.228 178.228 175.652 2.576 RESID 181 (V): CA 62.917 62.917 62.757 0.160 RESID 181 (V): CB 31.647 31.647 30.118 1.529 RESID 181 (V): H 7.685 7.685 7.765 -0.080 RESID 182 (K): N 118.552 118.552 122.044 -3.492 RESID 182 (K): HA 4.129 4.129 4.341 -0.212 RESID 182 (K): C 177.930 177.930 176.582 1.348 RESID 182 (K): CA 56.766 56.766 57.420 -0.655 RESID 182 (K): CB 31.579 31.579 33.323 -1.744 RESID 182 (K): H 8.447 8.447 8.377 0.070 RESID 183 (N): N 118.864 118.864 116.717 2.147 RESID 183 (N): HA 4.670 4.670 4.814 -0.144 RESID 183 (N): C 178.327 178.327 176.127 2.200 RESID 183 (N): CA 53.545 53.545 54.375 -0.830 RESID 183 (N): CB 37.729 37.729 40.804 -3.075 RESID 183 (N): H 8.464 8.464 7.847 0.617 RESID 184 (A): N 122.301 122.301 123.817 -1.516 RESID 184 (A): HA 4.187 4.187 4.333 -0.146 RESID 184 (A): C 175.896 175.896 178.385 -2.489 RESID 184 (A): CA 52.666 52.666 54.616 -1.950 RESID 184 (A): CB 17.520 17.520 18.536 -1.016 RESID 184 (A): H 8.087 8.087 8.622 -0.535 RESID 185 (A): N 121.989 121.989 118.737 3.252 RESID 185 (A): HA 4.295 4.295 4.210 0.085 RESID 185 (A): C 176.070 176.070 178.856 -2.786 RESID 185 (A): CA 52.959 52.959 54.262 -1.303 RESID 185 (A): CB 17.227 17.227 18.562 -1.335 RESID 185 (A): H 8.254 8.254 8.368 -0.114 RESID 186 (T): N 114.177 114.177 115.494 -1.317 RESID 186 (T): HA 3.932 3.932 4.245 -0.313 RESID 186 (T): C 180.064 180.064 176.615 3.449 RESID 186 (T): CA 64.246 64.246 66.362 -2.116 RESID 186 (T): CB 68.482 68.482 68.913 -0.431 RESID 186 (T): H 8.093 8.093 7.478 0.615 RESID 187 (E): N 118.864 118.864 121.779 -2.915 RESID 187 (E): HA 4.037 4.037 3.964 0.073 RESID 187 (E): C 177.831 177.831 178.440 -0.609 RESID 187 (E): CA 58.524 58.524 60.276 -1.752 RESID 187 (E): CB 28.064 28.064 29.349 -1.285 RESID 187 (E): H 8.398 8.398 8.553 -0.155 RESID 188 (T): N 111.677 111.677 115.931 -4.254 RESID 188 (T): HA 3.956 3.956 4.184 -0.228 RESID 188 (T): C 176.268 176.268 176.560 -0.292 RESID 188 (T): CA 64.381 64.381 65.522 -1.141 RESID 188 (T): CB 68.482 68.482 68.686 -0.204 RESID 188 (T): H 7.636 7.636 7.524 0.112 RESID 189 (L): N 122.301 122.301 123.370 -1.069 RESID 189 (L): HA 4.105 4.105 4.252 -0.147 RESID 189 (L): C 177.261 177.261 178.985 -1.724 RESID 189 (L): CA 56.766 56.766 58.647 -1.881 RESID 189 (L): CB 41.829 41.829 41.864 -0.035 RESID 189 (L): H 7.878 7.878 7.625 0.253 RESID 190 (L): N 119.489 119.489 119.838 -0.349 RESID 190 (L): HA 3.521 3.521 3.030 0.491 RESID 190 (L): C 177.583 177.583 178.452 -0.869 RESID 190 (L): CA 57.220 57.220 57.402 -0.182 RESID 190 (L): CB 41.392 41.392 41.602 -0.210 RESID 190 (L): H 7.512 7.512 8.312 -0.800 RESID 191 (V): N 116.364 116.364 117.542 -1.178 RESID 191 (V): HA 3.604 3.604 3.690 -0.086 RESID 191 (V): C 177.286 177.286 177.797 -0.511 RESID 191 (V): CA 66.013 66.013 66.004 0.009 RESID 191 (V): CB 31.286 31.286 31.369 -0.083 RESID 191 (V): H 7.480 7.480 7.548 -0.068 RESID 192 (Q): N 116.403 116.403 117.713 -1.310 RESID 192 (Q): HA 3.831 3.831 4.104 -0.273 RESID 192 (Q): C 177.534 177.534 178.405 -0.871 RESID 192 (Q): CA 58.974 58.974 58.882 0.092 RESID 192 (Q): CB 30.857 30.857 29.334 1.522 RESID 192 (Q): H 7.765 7.765 8.221 -0.456 RESID 193 (N): N 115.115 115.115 117.437 -2.322 RESID 193 (N): HA 4.827 4.827 4.705 0.122 RESID 193 (N): C 181.379 181.379 174.871 6.508 RESID 193 (N): CA 52.080 52.080 54.371 -2.291 RESID 193 (N): CB 37.729 37.729 39.271 -1.542 RESID 193 (N): H 7.768 7.768 8.192 -0.424 RESID 194 (A): N 124.176 124.176 122.142 2.034 RESID 194 (A): HA 4.270 4.270 4.284 -0.014 RESID 194 (A): C 175.648 175.648 176.064 -0.416 RESID 194 (A): CA 51.202 51.202 52.078 -0.876 RESID 194 (A): CB 18.556 18.556 19.962 -1.406 RESID 194 (A): H 7.217 7.217 7.386 -0.169 RESID 195 (N): N 119.177 119.177 117.460 1.717 RESID 195 (N): HA 4.534 4.534 4.678 -0.144 RESID 195 (N): CA 50.909 50.909 52.498 -1.589 RESID 195 (N): CB 34.800 34.800 37.908 -3.108 RESID 195 (N): H 8.992 8.992 8.204 0.788 RESID 196 (P): HA 4.269 4.269 4.251 0.018 RESID 196 (P): C 178.824 178.824 178.206 0.618 RESID 196 (P): CA 65.553 65.553 66.022 -0.469 RESID 196 (P): CB 31.579 31.579 31.892 -0.313 RESID 197 (D): N 114.802 114.802 118.697 -3.895 RESID 197 (D): HA 4.292 4.292 4.293 -0.001 RESID 197 (D): C 179.022 179.022 178.402 0.620 RESID 197 (D): CA 56.307 56.307 57.725 -1.418 RESID 197 (D): CB 40.806 40.806 39.941 0.865 RESID 197 (D): H 7.623 7.623 8.983 -1.360 RESID 198 (C): N 115.739 115.739 118.513 -2.774 RESID 198 (C): HA 4.243 4.243 3.901 0.342 RESID 198 (C): C 176.343 176.343 176.506 -0.163 RESID 198 (C): CA 62.917 62.917 61.361 1.556 RESID 198 (C): CB 27.323 27.323 26.910 0.413 RESID 198 (C): H 8.469 8.469 8.265 0.204 RESID 199 (K): N 121.051 121.051 119.830 1.221 RESID 199 (K): HA 4.202 4.202 3.879 0.323 RESID 199 (K): C 176.616 176.616 178.976 -2.360 RESID 199 (K): CA 59.560 59.560 60.146 -0.586 RESID 199 (K): CB 31.579 31.579 31.876 -0.297 RESID 199 (K): H 9.401 9.401 7.454 1.947 RESID 200 (T): N 112.302 112.302 115.263 -2.961 RESID 200 (T): HA 3.728 3.728 4.038 -0.310 RESID 200 (T): C 176.318 176.318 176.888 -0.570 RESID 200 (T): CA 66.139 66.139 67.043 -0.904 RESID 200 (T): CB 68.189 68.189 68.643 -0.454 RESID 200 (T): H 7.512 7.512 7.918 -0.406 RESID 201 (I): N 121.676 121.676 120.783 0.893 RESID 201 (I): HA 3.587 3.587 3.814 -0.227 RESID 201 (I): C 177.261 177.261 177.725 -0.464 RESID 201 (I): CA 64.246 64.246 64.098 0.148 RESID 201 (I): CB 37.143 37.143 37.680 -0.537 RESID 201 (I): H 6.704 6.704 7.147 -0.443 RESID 202 (L): N 118.239 118.239 121.409 -3.170 RESID 202 (L): HA 3.682 3.682 4.008 -0.326 RESID 202 (L): C 178.228 178.228 178.606 -0.378 RESID 202 (L): CA 56.766 56.766 57.992 -1.226 RESID 202 (L): CB 41.829 41.829 41.084 0.745 RESID 202 (L): H 8.421 8.421 8.352 0.069 RESID 203 (K): N 118.425 118.425 118.727 -0.302 RESID 203 (K): HA 3.936 3.936 4.043 -0.107 RESID 203 (K): C 178.253 178.253 178.793 -0.540 RESID 203 (K): CA 58.231 58.231 58.987 -0.756 RESID 203 (K): CB 30.993 30.993 31.815 -0.822 RESID 203 (K): H 8.403 8.403 8.470 -0.067 RESID 204 (A): N 119.177 119.177 121.324 -2.147 RESID 204 (A): HA 4.181 4.181 4.275 -0.094 RESID 204 (A): C 178.699 178.699 178.755 -0.056 RESID 204 (A): CA 53.116 53.116 53.753 -0.637 RESID 204 (A): CB 17.227 17.227 18.591 -1.364 RESID 204 (A): H 7.061 7.061 7.400 -0.339 RESID 205 (L): N 117.302 117.302 118.900 -1.598 RESID 205 (L): HA 4.094 4.094 4.236 -0.142 RESID 205 (L): C 178.303 178.303 177.087 1.216 RESID 205 (L): CA 56.045 56.045 55.284 0.761 RESID 205 (L): CB 41.392 41.392 42.903 -1.511 RESID 205 (L): H 7.329 7.329 7.569 -0.240 RESID 206 (G): N 103.866 103.866 106.857 -2.991 RESID 206 (G): CA 43.880 43.880 44.081 -0.201 RESID 206 (G): H 7.355 7.355 7.571 -0.216 RESID 207 (P): HA 4.451 4.451 4.438 0.013 RESID 207 (P): C 178.055 178.055 177.706 0.349 RESID 207 (P): CA 62.917 62.917 62.702 0.215 RESID 207 (P): CB 30.700 30.700 32.266 -1.566 RESID 208 (G): N 109.178 109.178 106.614 2.564 RESID 208 (G): CA 44.758 44.758 45.426 -0.668 RESID 208 (G): H 8.684 8.684 8.670 0.014 RESID 209 (A): N 122.926 122.926 121.088 1.838 RESID 209 (A): HA 4.337 4.337 4.316 0.021 RESID 209 (A): C 177.608 177.608 176.893 0.715 RESID 209 (A): CA 52.531 52.531 52.739 -0.208 RESID 209 (A): CB 17.970 17.970 19.639 -1.669 RESID 209 (A): H 7.053 7.053 7.550 -0.497 RESID 210 (T): N 112.615 112.615 116.028 -3.413 RESID 210 (T): HA 4.356 4.356 4.488 -0.132 RESID 210 (T): C 174.904 174.904 175.431 -0.527 RESID 210 (T): CA 59.560 59.560 61.295 -1.735 RESID 210 (T): CB 70.703 70.703 70.575 0.128 RESID 210 (T): H 8.467 8.467 8.076 0.391 RESID 211 (L): N 121.989 121.989 124.570 -2.581 RESID 211 (L): HA 4.262 4.262 3.971 0.291 RESID 211 (L): C 179.002 179.002 178.488 0.514 RESID 211 (L): CA 57.352 57.352 59.270 -1.918 RESID 211 (L): CB 40.072 40.072 42.027 -1.955 RESID 211 (L): H 8.837 8.837 8.820 0.017 RESID 212 (E): N 117.011 117.011 117.470 -0.459 RESID 212 (E): HA 3.943 3.943 3.978 -0.035 RESID 212 (E): C 181.230 181.230 178.941 2.289 RESID 212 (E): CA 59.695 59.695 59.499 0.196 RESID 212 (E): CB 28.357 28.357 28.646 -0.289 RESID 212 (E): H 8.505 8.505 8.564 -0.059 RESID 213 (E): N 120.427 120.427 120.672 -0.245 RESID 213 (E): HA 3.874 3.874 4.124 -0.250 RESID 213 (E): C 180.014 180.014 178.958 1.056 RESID 213 (E): CA 58.524 58.524 59.230 -0.706 RESID 213 (E): CB 29.384 29.384 29.304 0.080 RESID 213 (E): H 7.690 7.690 7.517 0.173 RESID 214 (M): N 118.552 118.552 118.927 -0.375 RESID 214 (M): HA 4.019 4.019 3.975 0.044 RESID 214 (M): C 177.335 177.335 178.527 -1.192 RESID 214 (M): CA 59.695 59.695 59.970 -0.275 RESID 214 (M): CB 32.164 32.164 32.666 -0.502 RESID 214 (M): H 8.446 8.446 8.633 -0.187 RESID 215 (M): N 116.364 116.364 119.389 -3.025 RESID 215 (M): HA 4.119 4.119 4.281 -0.162 RESID 215 (M): C 174.284 174.284 178.420 -4.136 RESID 215 (M): CA 58.524 58.524 59.053 -0.530 RESID 215 (M): CB 31.871 31.871 32.063 -0.192 RESID 215 (M): H 8.514 8.514 8.319 0.195 RESID 216 (T): N 116.052 116.052 115.758 0.294 RESID 216 (T): HA 3.788 3.788 3.970 -0.182 RESID 216 (T): C 176.616 176.616 176.434 0.182 RESID 216 (T): CA 65.553 65.553 66.621 -1.069 RESID 216 (T): CB 67.896 67.896 68.670 -0.774 RESID 216 (T): H 8.255 8.255 7.817 0.438 RESID 217 (A): N 122.301 122.301 123.805 -1.504 RESID 217 (A): HA 4.229 4.229 3.966 0.263 RESID 217 (A): C 180.064 180.064 178.720 1.344 RESID 217 (A): CA 54.289 54.289 55.261 -0.972 RESID 217 (A): CB 18.106 18.106 18.049 0.057 RESID 217 (A): H 7.874 7.874 8.080 -0.206 RESID 218 (C): N 110.115 110.115 117.516 -7.401 RESID 218 (C): HA 4.302 4.302 4.115 0.187 RESID 218 (C): C 175.400 175.400 177.111 -1.711 RESID 218 (C): CA 59.565 59.565 62.474 -2.909 RESID 218 (C): CB 27.949 27.949 26.919 1.030 RESID 218 (C): H 7.271 7.271 8.105 -0.834 RESID 219 (Q): N 121.364 121.364 119.120 2.244 RESID 219 (Q): HA 4.186 4.186 4.323 -0.137 RESID 219 (Q): C 176.442 176.442 177.228 -0.786 RESID 219 (Q): CA 57.803 57.803 57.968 -0.165 RESID 219 (Q): CB 27.920 27.920 29.047 -1.127 RESID 219 (Q): H 7.425 7.425 8.029 -0.604 RESID 220 (G): N 109.490 109.490 107.423 2.067 RESID 220 (G): C 177.355 177.355 174.519 2.836 RESID 220 (G): CA 44.465 44.465 44.781 -0.316 RESID 220 (G): H 8.597 8.597 7.674 0.923 RESID 221 (V): N 120.114 120.114 120.194 -0.080 RESID 221 (V): HA 3.888 3.888 3.652 0.236 RESID 221 (V): C 176.938 176.938 176.860 0.078 RESID 221 (V): CA 62.624 62.624 63.498 -0.874 RESID 221 (V): CB 30.407 30.407 32.602 -2.195 RESID 221 (V): H 7.284 7.284 7.408 -0.124 RESID 222 (G): N 115.427 115.427 113.920 1.507 RESID 222 (G): C 174.036 174.036 174.219 -0.183 RESID 222 (G): CA 44.173 44.173 44.867 -0.694 RESID 222 (G): H 8.665 8.665 8.649 0.016 RESID 223 (G): N 107.928 107.928 109.330 -1.402 RESID 223 (G): CA 43.158 43.158 44.800 -1.642 RESID 223 (G): H 7.913 7.913 8.297 -0.384 RESID 224 (P): HA 4.418 4.418 4.325 0.093 RESID 224 (P): C 177.806 177.806 176.925 0.881 RESID 224 (P): CA 62.624 62.624 63.145 -0.521 RESID 224 (P): CB 30.441 30.441 32.102 -1.661 RESID 225 (G): N 108.553 108.553 108.546 0.007 RESID 225 (G): C 173.962 173.962 173.877 0.085 RESID 225 (G): CA 44.758 44.758 44.787 -0.029 RESID 225 (G): H 8.449 8.449 7.823 0.626 RESID 226 (H): N 118.239 118.239 119.477 -1.238 RESID 226 (H): HA 4.584 4.584 4.563 0.021 RESID 226 (H): C 174.433 174.433 175.457 -1.024 RESID 226 (H): CA 55.302 55.302 55.904 -0.602 RESID 226 (H): CB 29.100 29.100 30.528 -1.428 RESID 226 (H): H 8.156 8.156 8.248 -0.092 RESID 227 (K): N 121.676 121.676 125.113 -3.437 RESID 227 (K): HA 4.290 4.290 4.098 0.192 RESID 227 (K): C 175.896 175.896 175.116 0.780 RESID 227 (K): CA 55.595 55.595 56.146 -0.551 RESID 227 (K): CB 30.407 30.407 33.026 -2.619 RESID 227 (K): H 8.313 8.313 7.963 0.350 RESID 228 (A): N 124.801 124.801 122.310 2.491 RESID 228 (A): HA 4.229 4.229 4.154 0.075 RESID 228 (A): C 177.509 177.509 177.883 -0.374 RESID 228 (A): CA 51.202 51.202 52.324 -1.122 RESID 228 (A): CB 17.813 17.813 19.279 -1.466 RESID 228 (A): H 8.283 8.283 8.094 0.189 RESID 229 (R): N 120.427 120.427 120.829 -0.402 RESID 229 (R): HA 4.326 4.326 4.225 0.101 RESID 229 (R): C 176.045 176.045 176.006 0.039 RESID 229 (R): CA 55.302 55.302 56.325 -1.023 RESID 229 (R): CB 28.064 28.064 30.909 -2.845 RESID 229 (R): H 8.328 8.328 8.360 -0.032 RESID 230 (V): N 121.051 121.051 121.046 0.005 RESID 230 (V): HA 4.067 4.067 4.138 -0.071 RESID 230 (V): C 173.143 173.143 175.883 -2.740 RESID 230 (V): CA 61.745 61.745 62.371 -0.626 RESID 230 (V): CB 31.579 31.579 31.826 -0.247 RESID 230 (V): H 8.043 8.043 8.314 -0.271 N HA C CA CB H RESID 2 (I): -2.235 0.063 0.072 -1.190 -3.685 0.791 RESID 3 (V): 0.890 -0.665 -0.701 1.438 -2.639 0.095 RESID 4 (Q): 3.100 -0.306 1.714 1.653 1.012 -0.006 RESID 5 (N): 2.741 0.185 -3.538 0.115 -0.601 0.329 RESID 6 (L): -3.722 0.078 0.226 -1.357 0.482 -0.492 RESID 7 (Q): -0.282 0.091 -0.452 -1.326 0.796 -0.664 RESID 8 (G): 0.215 ----- 0.869 0.300 ----- 0.295 RESID 9 (Q): -0.641 -0.159 0.442 0.026 -0.277 -0.182 RESID 10 (M): -3.856 0.196 -2.025 -1.250 -0.915 -0.252 RESID 11 (V): 2.457 -0.674 0.795 2.729 -3.809 0.179 RESID 12 (H): -2.694 -0.105 -0.079 -0.445 -2.068 0.066 RESID 13 (Q): -0.940 0.157 -1.172 -0.627 2.067 0.068 RESID 14 (A): -1.829 0.165 0.315 0.740 -1.911 0.064 RESID 15 (I): 2.462 0.068 -1.920 -1.546 -0.564 -0.493 RESID 16 (S): 2.905 -0.128 ----- 0.510 -0.449 0.087 RESID 17 (P): ----- -0.128 -0.167 -0.066 -0.651 ----- RESID 18 (R): -3.080 -0.018 0.881 -1.497 -0.943 -0.760 RESID 19 (T): 6.049 0.086 0.114 -1.924 0.971 -0.298 RESID 20 (L): -0.269 0.149 -0.450 0.250 -0.331 0.686 RESID 21 (N): -1.772 -0.094 -1.785 -0.945 1.837 0.065 RESID 22 (A): -0.416 -0.146 -0.415 0.718 -0.381 -0.516 RESID 23 (W): 0.622 0.233 -2.817 -1.988 -0.335 -0.234 RESID 24 (V): -0.213 -0.713 -0.004 0.699 0.809 0.007 RESID 25 (K): -4.577 -0.275 0.038 -0.372 -2.035 -0.399 RESID 26 (V): -1.010 0.002 -0.779 -1.518 -1.016 -0.419 RESID 27 (V): 0.192 -0.755 2.050 -0.656 -1.761 -0.489 RESID 28 (E): 2.678 0.069 0.285 0.449 -0.151 0.243 RESID 29 (E): -4.474 -0.059 0.408 -0.569 1.257 0.146 RESID 30 (K): -3.372 -0.195 1.181 2.088 0.144 0.343 RESID 31 (A): 1.574 0.209 -3.961 -2.147 -0.441 -0.014 RESID 32 (F): -5.190 -0.004 -1.033 0.674 1.202 -1.092 RESID 33 (S): -3.084 0.327 ----- -1.147 0.238 -0.389 RESID 34 (P): ----- -0.022 0.425 0.773 -0.169 ----- RESID 35 (E): -0.519 -0.149 2.173 1.276 1.122 0.177 RESID 36 (V): -4.060 0.128 1.644 0.035 -0.203 0.766 RESID 37 (I): -1.918 0.242 ----- 0.052 6.881 -0.349 RESID 38 (P): ----- 0.112 0.874 -1.566 -1.141 ----- RESID 39 (M): -2.837 0.115 -3.349 -0.643 -0.674 -0.696 RESID 40 (F): 3.000 -0.060 0.603 1.638 4.777 0.094 RESID 41 (S): -1.826 -0.317 -0.981 0.527 -1.981 0.330 RESID 42 (A): -2.596 -0.108 0.392 0.719 -1.301 -0.301 RESID 43 (L): -0.792 -0.051 -1.502 0.355 -0.423 -0.344 RESID 44 (S): -3.209 -0.645 0.807 1.714 -0.183 -0.539 RESID 45 (E): 4.141 -0.080 0.500 0.080 -1.040 -0.475 RESID 46 (G): 3.618 ----- 0.539 0.441 ----- 0.552 RESID 47 (A): -5.077 0.432 2.076 -0.449 0.358 -0.535 RESID 48 (T): -5.222 -0.291 ----- 0.982 -2.940 0.838 RESID 49 (P): ----- ----- 0.347 ----- ----- ----- RESID 50 (Q): 2.132 -0.124 1.501 1.447 -0.549 -0.089 RESID 51 (D): -2.756 -0.192 -0.072 1.419 2.124 -0.345 RESID 52 (L): 0.437 0.148 -0.594 -0.571 0.004 0.394 RESID 53 (N): 1.338 -0.089 0.308 0.830 -1.130 -0.012 RESID 54 (T): 1.550 -0.096 2.079 -0.035 -0.643 0.440 RESID 55 (M): 1.481 -0.185 ----- 1.422 0.673 -0.170 RESID 56 (L): 3.847 -0.103 -0.068 0.789 -0.801 0.755 RESID 57 (N): -3.326 -0.040 0.506 -1.119 -1.220 0.634 RESID 58 (T): -6.056 -0.286 0.063 1.579 0.425 -0.613 RESID 59 (V): -0.330 -0.329 -0.431 0.286 -0.659 -0.008 RESID 60 (G): 7.535 ----- ----- -0.372 ----- 0.779 RESID 61 (G): -0.419 ----- 0.586 0.737 ----- 0.246 RESID 62 (H): 0.947 0.205 -0.190 1.723 0.994 0.263 RESID 63 (Q): -3.920 0.313 1.378 0.699 0.279 -0.057 RESID 64 (A): -0.728 0.160 1.413 0.108 0.042 0.281 RESID 65 (A): 0.607 0.167 -0.184 -0.114 0.744 0.470 RESID 66 (M): -0.699 0.403 -0.481 -3.372 -1.560 0.078 RESID 67 (Q): 1.233 0.071 0.857 -0.242 -1.067 0.200 RESID 68 (M): 0.746 0.128 ----- -0.133 -0.799 -0.151 RESID 69 (L): 1.731 -0.142 0.283 0.329 0.038 -0.034 RESID 70 (K): -0.417 0.141 -0.329 0.286 0.085 0.286 RESID 71 (E): 0.147 0.042 0.512 -0.629 -1.162 0.134 RESID 72 (T): 0.586 -0.148 0.055 -0.135 0.399 -0.083 RESID 73 (I): 0.320 0.231 -0.332 -3.381 -0.011 -0.168 RESID 74 (N): -2.895 -0.309 0.601 0.177 -0.506 0.284 RESID 75 (E): 2.449 0.078 0.073 -0.399 -0.617 -0.317 RESID 76 (E): 1.412 0.500 -0.072 -0.918 1.671 0.499 RESID 77 (A): 1.237 -0.237 -0.529 -1.159 -1.456 0.437 RESID 78 (A): -2.569 0.272 0.720 -1.369 0.081 -0.534 RESID 79 (E): 3.882 0.046 -2.193 -0.433 -0.295 -0.234 RESID 80 (W): -0.177 -0.213 1.822 0.305 ----- 0.145 RESID 81 (D): 0.816 -0.111 1.454 0.041 -0.446 -0.053 RESID 82 (R): 0.070 -0.067 -0.156 0.284 0.256 0.212 RESID 83 (L): 0.641 -0.201 -1.909 -0.865 -0.003 -0.200 RESID 84 (H): -0.270 0.210 ----- -2.429 -2.893 0.174 RESID 85 (P): ----- 0.166 2.056 -0.151 -0.104 ----- RESID 86 (V): -3.651 0.006 1.112 0.163 -1.284 0.249 RESID 87 (H): -0.446 -0.225 -0.783 0.089 -0.924 0.444 RESID 88 (A): 2.018 -0.047 -0.111 -2.190 -1.011 0.292 RESID 89 (G): 0.463 ----- ----- -0.104 ----- -0.124 RESID 90 (P): ----- -0.218 0.454 0.408 -0.789 ----- RESID 91 (I): 2.315 -0.216 0.751 -1.018 -0.793 -0.082 RESID 92 (A): -2.223 -0.445 ----- 1.567 -2.461 -0.468 RESID 93 (P): ----- 0.002 0.932 -0.471 -0.425 ----- RESID 94 (G): -2.213 ----- -0.257 0.168 ----- 0.079 RESID 95 (Q): -0.296 0.030 0.324 -0.958 -1.988 0.136 RESID 96 (M): -1.026 0.122 -0.681 -2.689 1.503 0.030 RESID 97 (R): 0.451 -0.017 -1.323 -1.278 -1.052 0.214 RESID 98 (E): 4.155 -0.355 ----- -0.448 -0.931 0.013 RESID 99 (P): ----- 0.053 1.406 -0.388 1.260 ----- RESID 100 (R): 3.927 0.113 ----- -2.739 -5.607 1.666 RESID 101 (G): 7.614 ----- 0.220 1.324 ----- -1.783 RESID 102 (S): 0.201 -0.164 1.225 0.767 -0.795 1.119 RESID 103 (D): 1.447 -0.248 1.865 0.997 -5.555 -0.712 RESID 104 (I): 5.503 -0.692 -4.850 0.241 1.284 -1.124 RESID 105 (A): -8.569 -2.160 -1.179 -3.566 -1.587 -0.568 RESID 106 (G): -5.442 ----- -1.654 ----- ----- -0.788 RESID 107 (T): 1.007 0.273 1.183 -0.309 -0.674 0.147 RESID 108 (T): -9.382 0.114 -0.691 -1.200 -0.579 -1.027 RESID 109 (S): -5.340 0.667 -0.442 -5.351 2.250 -0.634 RESID 110 (T): -5.795 -0.024 0.804 -1.804 -1.443 0.439 RESID 111 (L): -2.764 0.060 -0.766 -0.614 -1.399 -0.183 RESID 112 (Q): -3.544 -0.091 1.354 0.800 0.159 -0.737 RESID 113 (E): -0.625 -0.720 -1.856 ----- ----- -0.726 RESID 114 (Q): -3.308 0.133 0.324 -0.541 0.834 -0.407 RESID 115 (I): -1.635 0.134 1.214 -2.301 0.410 0.177 RESID 116 (G): 11.490 ----- 0.281 1.507 ----- -0.130 RESID 117 (W): -0.762 -0.321 -0.185 3.360 -2.589 0.288 RESID 118 (M): -2.438 -0.160 -0.826 0.297 -3.078 0.209 RESID 119 (T): -7.966 0.318 -1.197 -2.729 0.646 -0.155 RESID 120 (H): 4.163 -0.547 -1.602 1.760 ----- -0.703 RESID 121 (N): 2.122 0.052 ----- -2.234 -0.307 -0.131 RESID 122 (P): ----- ----- ----- ----- 1.857 ----- RESID 123 (P): ----- 0.062 0.345 0.295 0.374 ----- RESID 124 (I): -2.616 -0.223 ----- 1.037 1.016 0.559 RESID 125 (P): ----- -0.105 -1.026 -0.531 2.428 ----- RESID 126 (V): -4.420 -0.470 -0.238 0.108 -1.764 0.654 RESID 127 (G): -1.255 ----- ----- -0.122 ----- -0.473 RESID 128 (E): 0.231 0.146 0.456 -0.591 -0.311 -0.885 RESID 129 (I): 5.522 -0.051 -1.046 1.618 2.256 1.029 RESID 130 (Y): -5.606 -0.399 0.987 ----- ----- 0.047 RESID 131 (K): -0.809 -0.238 -1.173 1.043 -0.044 -0.792 RESID 132 (R): -3.887 0.113 ----- -1.088 -0.949 -0.150 RESID 133 (W): 2.714 0.138 -0.845 0.197 -0.881 -0.109 RESID 134 (I): -0.150 0.056 0.024 -0.188 0.252 -0.068 RESID 135 (I): 1.710 -0.245 0.558 1.651 1.356 0.499 RESID 136 (L): 0.672 0.330 1.487 -0.085 -0.375 -0.069 RESID 137 (G): 1.389 ----- -0.457 -2.197 ----- -0.148 RESID 138 (L): -1.608 0.106 0.201 1.456 -0.330 1.605 RESID 139 (N): -0.410 0.027 0.218 1.658 0.174 0.293 RESID 140 (K): -0.991 0.150 -1.313 0.078 0.062 -0.267 RESID 141 (I): 2.534 0.153 0.621 1.310 1.072 -0.009 RESID 142 (V): -0.769 1.246 1.494 -0.930 -0.072 0.583 RESID 143 (R): 0.521 0.227 -0.511 -0.202 ----- 0.083 RESID 144 (M): -1.132 0.108 -0.342 -1.868 -0.806 0.352 RESID 145 (Y): 7.325 -0.515 0.960 3.592 1.538 0.997 RESID 146 (S): -0.419 0.227 ----- -0.048 -1.071 0.735 RESID 147 (P): ----- -0.343 -0.425 -1.802 -0.531 ----- RESID 148 (T): 1.894 0.204 -1.837 -3.320 1.131 -0.180 RESID 149 (S): 1.475 0.052 2.108 -2.346 0.675 0.782 RESID 150 (I): -0.315 0.352 0.833 -2.429 3.324 0.489 RESID 151 (L): -0.003 -0.203 -0.230 0.269 -0.206 0.006 RESID 152 (D): -2.846 0.059 -0.655 -2.522 -1.363 0.007 RESID 153 (I): 0.186 -0.207 -0.929 -1.258 -1.620 -0.106 RESID 154 (R): -0.330 -0.196 0.557 0.759 -2.200 0.346 RESID 155 (Q): 6.145 -0.036 1.010 -1.262 -1.843 -0.298 RESID 156 (G): 2.561 ----- ----- 1.472 ----- 1.589 RESID 157 (P): ----- 0.031 1.094 0.799 -1.488 ----- RESID 158 (K): -2.314 -0.139 -0.462 -1.656 -1.831 0.203 RESID 159 (E): 3.048 -0.025 ----- 1.071 0.764 -0.990 RESID 160 (P): ----- -0.059 0.603 ----- ----- ----- RESID 161 (F): 0.817 0.017 -0.410 2.044 -0.955 0.520 RESID 162 (R): -4.970 -0.329 -1.221 0.126 0.065 0.368 RESID 163 (D): 0.938 -0.195 0.207 -0.552 -1.284 -1.488 RESID 164 (Y): 2.423 0.306 0.487 -4.057 -0.811 -0.389 RESID 165 (V): 1.964 -0.383 0.947 0.627 -0.419 0.284 RESID 166 (D): -2.263 0.518 -1.805 0.120 -0.472 0.066 RESID 167 (R): 1.319 0.185 -2.017 1.172 0.159 0.441 RESID 168 (F): 1.071 -0.069 0.457 -0.380 -2.067 1.569 RESID 169 (Y): 0.661 -0.272 -1.983 2.817 -0.376 0.767 RESID 170 (K): 0.590 -0.011 -2.113 -0.406 -0.162 1.118 RESID 171 (T): 2.078 -0.162 3.332 0.455 -0.926 -0.149 RESID 172 (L): 1.694 -0.361 -0.858 0.092 -0.435 0.371 RESID 173 (R): -2.769 -0.032 -0.177 -0.513 -0.925 -0.395 RESID 174 (A): 0.525 0.000 -3.034 -0.768 -1.005 -0.196 RESID 175 (E): -0.374 -0.030 -0.540 -2.149 -1.242 0.086 RESID 176 (Q): 2.097 -0.371 4.758 0.430 -5.031 0.056 RESID 177 (A): -1.235 -0.384 0.029 0.845 -1.530 -0.681 RESID 178 (S): -1.390 -0.262 1.260 -1.176 0.300 -0.261 RESID 179 (Q): 0.666 -0.490 2.333 1.125 -2.529 0.781 RESID 180 (E): -0.278 -0.164 0.297 -0.094 -0.874 -0.112 RESID 181 (V): 3.774 -0.100 2.576 0.160 1.529 -0.080 RESID 182 (K): -3.492 -0.212 1.348 -0.655 -1.744 0.070 RESID 183 (N): 2.147 -0.144 2.200 -0.830 -3.075 0.617 RESID 184 (A): -1.516 -0.146 -2.489 -1.950 -1.016 -0.535 RESID 185 (A): 3.252 0.085 -2.786 -1.303 -1.335 -0.114 RESID 186 (T): -1.317 -0.313 3.449 -2.116 -0.431 0.615 RESID 187 (E): -2.915 0.073 -0.609 -1.752 -1.285 -0.155 RESID 188 (T): -4.254 -0.228 -0.292 -1.141 -0.204 0.112 RESID 189 (L): -1.069 -0.147 -1.724 -1.881 -0.035 0.253 RESID 190 (L): -0.349 0.491 -0.869 -0.182 -0.210 -0.800 RESID 191 (V): -1.178 -0.086 -0.511 0.009 -0.083 -0.068 RESID 192 (Q): -1.310 -0.273 -0.871 0.092 1.522 -0.456 RESID 193 (N): -2.322 0.122 6.508 -2.291 -1.542 -0.424 RESID 194 (A): 2.034 -0.014 -0.416 -0.876 -1.406 -0.169 RESID 195 (N): 1.717 -0.144 ----- -1.589 -3.108 0.788 RESID 196 (P): ----- 0.018 0.618 -0.469 -0.313 ----- RESID 197 (D): -3.895 -0.001 0.620 -1.418 0.865 -1.360 RESID 198 (C): -2.774 0.342 -0.163 1.556 0.413 0.204 RESID 199 (K): 1.221 0.323 -2.360 -0.586 -0.297 1.947 RESID 200 (T): -2.961 -0.310 -0.570 -0.904 -0.454 -0.406 RESID 201 (I): 0.893 -0.227 -0.464 0.148 -0.537 -0.443 RESID 202 (L): -3.170 -0.326 -0.378 -1.226 0.745 0.069 RESID 203 (K): -0.302 -0.107 -0.540 -0.756 -0.822 -0.067 RESID 204 (A): -2.147 -0.094 -0.056 -0.637 -1.364 -0.339 RESID 205 (L): -1.598 -0.142 1.216 0.761 -1.511 -0.240 RESID 206 (G): -2.991 ----- ----- -0.201 ----- -0.216 RESID 207 (P): ----- 0.013 0.349 0.215 -1.566 ----- RESID 208 (G): 2.564 ----- ----- -0.668 ----- 0.014 RESID 209 (A): 1.838 0.021 0.715 -0.208 -1.669 -0.497 RESID 210 (T): -3.413 -0.132 -0.527 -1.735 0.128 0.391 RESID 211 (L): -2.581 0.291 0.514 -1.918 -1.955 0.017 RESID 212 (E): -0.459 -0.035 2.289 0.196 -0.289 -0.059 RESID 213 (E): -0.245 -0.250 1.056 -0.706 0.080 0.173 RESID 214 (M): -0.375 0.044 -1.192 -0.275 -0.502 -0.187 RESID 215 (M): -3.025 -0.162 -4.136 -0.530 -0.192 0.195 RESID 216 (T): 0.294 -0.182 0.182 -1.069 -0.774 0.438 RESID 217 (A): -1.504 0.263 1.344 -0.972 0.057 -0.206 RESID 218 (C): -7.401 0.187 -1.711 -2.909 1.030 -0.834 RESID 219 (Q): 2.244 -0.137 -0.786 -0.165 -1.127 -0.604 RESID 220 (G): 2.067 ----- 2.836 -0.316 ----- 0.923 RESID 221 (V): -0.080 0.236 0.078 -0.874 -2.195 -0.124 RESID 222 (G): 1.507 ----- -0.183 -0.694 ----- 0.016 RESID 223 (G): -1.402 ----- ----- -1.642 ----- -0.384 RESID 224 (P): ----- 0.093 0.881 -0.521 -1.661 ----- RESID 225 (G): 0.007 ----- 0.085 -0.029 ----- 0.626 RESID 226 (H): -1.238 0.021 -1.024 -0.602 -1.428 -0.092 RESID 227 (K): -3.437 0.192 0.780 -0.551 -2.619 0.350 RESID 228 (A): 2.491 0.075 -0.374 -1.122 -1.466 0.189 RESID 229 (R): -0.402 0.101 0.039 -1.023 -2.845 -0.032 RESID 230 (V): 0.005 -0.071 -2.740 -0.626 -0.247 -0.271 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 212 Average Difference: 0.333 +/- 2.943 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 246 Average Difference: 0.017 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.452 ppm Count: 206 Average Difference: 0.015 +/- 1.455 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 224 Average Difference: 0.326 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.554 ppm Count: 205 Average Difference: 0.488 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 212 Average Difference: -0.013 +/- 0.541 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (P): HA 4.501 4.501 4.551 -0.050 RESID 1 (P): C 171.754 171.754 175.202 -3.448 RESID 1 (P): CA 62.489 62.489 62.956 -0.467 RESID 1 (P): CB 32.607 32.607 31.442 1.165 RESID 2 (I): N 121.989 121.989 123.225 -1.236 RESID 2 (I): HA 4.387 4.387 4.330 0.057 RESID 2 (I): C 174.929 174.929 174.690 0.239 RESID 2 (I): CA 59.560 59.560 60.627 -1.067 RESID 2 (I): CB 38.315 38.315 41.965 -3.650 RESID 2 (I): H 8.832 8.832 8.019 0.813 RESID 3 (V): N 123.864 123.864 122.730 1.134 RESID 3 (V): HA 4.064 4.064 4.528 -0.464 RESID 3 (V): C 173.385 173.385 174.753 -1.368 RESID 3 (V): CA 61.317 61.317 60.507 0.810 RESID 3 (V): CB 32.457 32.457 33.385 -0.928 RESID 3 (V): H 8.918 8.918 8.572 0.346 RESID 4 (Q): N 121.989 121.989 126.751 -4.762 RESID 4 (Q): HA 4.505 4.505 4.453 0.052 RESID 4 (Q): C 176.740 176.740 175.087 1.653 RESID 4 (Q): CA 55.302 55.302 54.688 0.614 RESID 4 (Q): CB 30.993 30.993 28.084 2.909 RESID 4 (Q): H 8.308 8.308 8.684 -0.376 RESID 5 (N): N 124.877 124.877 120.106 4.771 RESID 5 (N): HA 4.695 4.695 4.462 0.233 RESID 5 (N): C 174.036 174.036 175.999 -1.963 RESID 5 (N): CA 54.288 54.288 54.499 -0.211 RESID 5 (N): CB 38.901 38.901 37.893 1.008 RESID 5 (N): H 8.909 8.909 8.674 0.235 RESID 6 (L): N 119.252 119.252 117.019 2.233 RESID 6 (L): HA 4.089 4.089 4.019 0.070 RESID 6 (L): C 178.005 178.005 178.402 -0.397 RESID 6 (L): CA 56.045 56.045 57.504 -1.459 RESID 6 (L): CB 42.122 42.122 41.509 0.613 RESID 6 (L): H 8.160 8.160 8.219 -0.059 RESID 7 (Q): N 115.736 115.736 116.280 -0.544 RESID 7 (Q): HA 4.318 4.318 4.457 -0.139 RESID 7 (Q): C 176.045 176.045 176.001 0.044 RESID 7 (Q): CA 54.874 54.874 55.422 -0.548 RESID 7 (Q): CB 29.659 29.659 29.692 -0.033 RESID 7 (Q): H 7.486 7.486 8.148 -0.662 RESID 8 (G): N 108.002 108.002 106.715 1.287 RESID 8 (G): C 174.160 174.160 173.040 1.120 RESID 8 (G): CA 44.916 44.916 44.913 0.003 RESID 8 (G): H 8.025 8.025 7.451 0.574 RESID 9 (Q): N 119.955 119.955 117.004 2.951 RESID 9 (Q): HA 4.218 4.218 4.493 -0.275 RESID 9 (Q): C 175.847 175.847 174.624 1.223 RESID 9 (Q): CA 55.269 55.269 54.093 1.176 RESID 9 (Q): CB 28.514 28.514 31.238 -2.724 RESID 9 (Q): H 8.130 8.130 7.912 0.218 RESID 10 (M): N 121.713 121.713 123.273 -1.560 RESID 10 (M): HA 4.586 4.586 5.008 -0.422 RESID 10 (M): C 174.086 174.086 175.499 -1.413 RESID 10 (M): CA 54.957 54.957 54.818 0.139 RESID 10 (M): CB 31.443 31.443 32.785 -1.342 RESID 10 (M): H 8.321 8.321 8.674 -0.353 RESID 11 (V): N 120.225 120.225 119.151 1.074 RESID 11 (V): HA 3.999 3.999 4.637 -0.638 RESID 11 (V): C 174.259 174.259 173.022 1.237 RESID 11 (V): CA 62.489 62.489 61.058 1.431 RESID 11 (V): CB 32.158 32.158 34.454 -2.296 RESID 11 (V): H 8.824 8.824 8.662 0.162 RESID 12 (H): N 121.364 121.364 118.434 2.930 RESID 12 (H): HA 4.584 4.584 4.927 -0.343 RESID 12 (H): C 174.259 174.259 174.172 0.087 RESID 12 (H): CA 54.716 54.716 54.032 0.683 RESID 12 (H): CB 29.235 29.235 31.054 -1.819 RESID 12 (H): H 8.695 8.695 8.361 0.334 RESID 13 (Q): N 125.114 125.114 126.035 -0.921 RESID 13 (Q): HA 4.252 4.252 4.036 0.216 RESID 13 (Q): C 173.589 173.589 174.807 -1.218 RESID 13 (Q): CA 54.288 54.288 55.063 -0.775 RESID 13 (Q): CB 31.221 31.221 29.267 1.954 RESID 13 (Q): H 7.904 7.904 7.765 0.139 RESID 14 (A): N 126.283 126.283 127.893 -1.610 RESID 14 (A): HA 4.368 4.368 4.321 0.047 RESID 14 (A): C 177.484 177.484 177.192 0.292 RESID 14 (A): CA 53.116 53.116 52.432 0.684 RESID 14 (A): CB 17.813 17.813 19.681 -1.868 RESID 14 (A): H 8.227 8.227 8.290 -0.063 RESID 15 (I): N 122.416 122.416 119.618 2.798 RESID 15 (I): HA 4.136 4.136 3.961 0.175 RESID 15 (I): C 174.433 174.433 175.972 -1.539 RESID 15 (I): CA 60.146 60.146 62.157 -2.011 RESID 15 (I): CB 38.461 38.461 39.112 -0.651 RESID 15 (I): H 7.957 7.957 8.247 -0.290 RESID 16 (S): N 124.174 124.174 120.580 3.594 RESID 16 (S): HA 4.700 4.700 4.919 -0.219 RESID 16 (S): CA 55.888 55.888 55.428 0.460 RESID 16 (S): CB 63.732 63.732 64.606 -0.874 RESID 16 (S): H 8.279 8.279 8.426 -0.147 RESID 17 (P): HA 4.195 4.195 4.361 -0.166 RESID 17 (P): C 178.303 178.303 178.097 0.206 RESID 17 (P): CA 64.841 64.841 64.694 0.147 RESID 17 (P): CB 31.427 31.427 32.059 -0.632 RESID 18 (R): N 116.439 116.439 118.518 -2.079 RESID 18 (R): HA 4.060 4.060 4.050 0.010 RESID 18 (R): C 179.369 179.369 178.726 0.643 RESID 18 (R): CA 58.393 58.393 59.929 -1.536 RESID 18 (R): CB 28.357 28.357 29.142 -0.785 RESID 18 (R): H 7.790 7.790 8.644 -0.854 RESID 19 (T): N 120.307 120.307 116.154 4.153 RESID 19 (T): HA 3.903 3.903 3.919 -0.016 RESID 19 (T): C 176.715 176.715 176.568 0.147 RESID 19 (T): CA 64.246 64.246 66.365 -2.119 RESID 19 (T): CB 68.944 68.944 67.977 0.967 RESID 19 (T): H 7.685 7.685 7.704 -0.019 RESID 20 (L): N 120.658 120.658 121.284 -0.626 RESID 20 (L): HA 3.986 3.986 3.827 0.159 RESID 20 (L): C 178.476 178.476 179.044 -0.568 RESID 20 (L): CA 58.388 58.388 58.116 0.272 RESID 20 (L): CB 40.658 40.658 41.192 -0.534 RESID 20 (L): H 8.049 8.049 7.415 0.634 RESID 21 (N): N 116.088 116.088 117.464 -1.376 RESID 21 (N): HA 4.221 4.221 4.379 -0.158 RESID 21 (N): C 175.673 175.673 177.454 -1.781 RESID 21 (N): CA 55.595 55.595 56.404 -0.809 RESID 21 (N): CB 40.230 40.230 38.461 1.769 RESID 21 (N): H 8.511 8.511 8.518 -0.007 RESID 22 (A): N 121.676 121.676 122.731 -1.055 RESID 22 (A): HA 4.134 4.134 4.123 0.011 RESID 22 (A): C 179.741 179.741 179.907 -0.166 RESID 22 (A): CA 55.459 55.459 55.167 0.292 RESID 22 (A): CB 17.944 17.944 18.249 -0.305 RESID 22 (A): H 7.699 7.699 8.474 -0.775 RESID 23 (W): N 120.427 120.427 118.648 1.779 RESID 23 (W): HA 4.656 4.656 4.294 0.362 RESID 23 (W): C 175.748 175.748 178.728 -2.980 RESID 23 (W): CA 57.803 57.803 59.666 -1.863 RESID 23 (W): CB 29.821 29.821 29.825 -0.003 RESID 23 (W): H 8.047 8.047 8.215 -0.168 RESID 24 (V): N 118.864 118.864 119.160 -0.296 RESID 24 (V): HA 3.069 3.069 3.507 -0.438 RESID 24 (V): C 178.055 178.055 177.807 0.248 RESID 24 (V): CA 66.708 66.708 67.045 -0.337 RESID 24 (V): CB 32.615 32.615 31.352 1.262 RESID 24 (V): H 8.458 8.458 7.803 0.655 RESID 25 (K): N 115.739 115.739 120.065 -4.326 RESID 25 (K): HA 3.967 3.967 3.953 0.014 RESID 25 (K): C 178.575 178.575 179.377 -0.802 RESID 25 (K): CA 59.110 59.110 59.621 -0.511 RESID 25 (K): CB 30.272 30.272 31.899 -1.627 RESID 25 (K): H 7.628 7.628 7.870 -0.242 RESID 26 (V): N 118.900 118.900 120.150 -1.250 RESID 26 (V): HA 3.820 3.820 3.825 -0.005 RESID 26 (V): C 177.236 177.236 178.157 -0.921 RESID 26 (V): CA 64.832 64.832 65.754 -0.922 RESID 26 (V): CB 30.841 30.841 31.952 -1.111 RESID 26 (V): H 7.537 7.537 7.982 -0.445 RESID 27 (V): N 119.604 119.604 120.563 -0.959 RESID 27 (V): HA 2.972 2.972 4.081 -1.109 RESID 27 (V): C 179.196 179.196 176.609 2.587 RESID 27 (V): CA 65.553 65.553 66.044 -0.491 RESID 27 (V): CB 30.254 30.254 32.165 -1.911 RESID 27 (V): H 7.298 7.298 7.735 -0.437 RESID 28 (E): N 119.829 119.829 115.008 4.821 RESID 28 (E): HA 4.024 4.024 4.092 -0.068 RESID 28 (E): C 178.030 178.030 177.780 0.250 RESID 28 (E): CA 58.974 58.974 57.739 1.236 RESID 28 (E): CB 29.235 29.235 29.903 -0.668 RESID 28 (E): H 8.147 8.147 7.635 0.512 RESID 29 (E): N 116.088 116.088 120.106 -4.018 RESID 29 (E): HA 4.135 4.135 4.059 0.076 RESID 29 (E): C 178.427 178.427 177.332 1.095 RESID 29 (E): CA 57.645 57.645 58.911 -1.266 RESID 29 (E): CB 31.579 31.579 29.806 1.772 RESID 29 (E): H 7.864 7.864 7.785 0.079 RESID 30 (K): N 115.033 115.033 117.206 -2.173 RESID 30 (K): HA 4.168 4.168 4.430 -0.262 RESID 30 (K): C 176.566 176.566 175.488 1.078 RESID 30 (K): CA 56.048 56.048 57.305 -1.257 RESID 30 (K): CB 31.871 31.871 34.876 -3.005 RESID 30 (K): H 8.473 8.473 7.930 0.543 RESID 31 (A): N 122.614 122.614 116.790 5.824 RESID 31 (A): HA 3.836 3.836 4.523 -0.687 RESID 31 (A): C 174.036 174.036 174.528 -0.492 RESID 31 (A): CA 50.773 50.773 52.177 -1.404 RESID 31 (A): CB 17.970 17.970 21.268 -3.298 RESID 31 (A): H 7.738 7.738 7.444 0.294 RESID 32 (F): N 113.865 113.865 119.889 -6.024 RESID 32 (F): HA 4.503 4.503 4.974 -0.471 RESID 32 (F): C 174.507 174.507 174.137 0.370 RESID 32 (F): CA 57.352 57.352 56.535 0.817 RESID 32 (F): CB 37.875 37.875 39.758 -1.883 RESID 32 (F): H 7.142 7.142 8.556 -1.414 RESID 33 (S): N 114.177 114.177 115.444 -1.267 RESID 33 (S): HA 4.717 4.717 4.539 0.178 RESID 33 (S): CA 56.181 56.181 58.803 -2.622 RESID 33 (S): CB 63.210 63.210 62.233 0.977 RESID 33 (S): H 7.142 7.142 7.866 -0.724 RESID 34 (P): HA 4.268 4.268 4.364 -0.096 RESID 34 (P): C 176.765 176.765 177.697 -0.932 RESID 34 (P): CA 65.427 65.427 65.802 -0.374 RESID 34 (P): CB 31.427 31.427 31.779 -0.352 RESID 35 (E): N 116.435 116.435 116.475 -0.040 RESID 35 (E): HA 4.147 4.147 4.168 -0.021 RESID 35 (E): C 179.543 179.543 177.705 1.838 RESID 35 (E): CA 59.110 59.110 57.715 1.395 RESID 35 (E): CB 29.821 29.821 28.492 1.329 RESID 35 (E): H 8.257 8.257 8.588 -0.331 RESID 36 (V): N 117.143 117.143 120.448 -3.305 RESID 36 (V): HA 3.856 3.856 3.930 -0.074 RESID 36 (V): C 178.699 178.699 177.277 1.422 RESID 36 (V): CA 65.846 65.846 65.373 0.473 RESID 36 (V): CB 31.286 31.286 32.006 -0.720 RESID 36 (V): H 8.243 8.243 7.652 0.591 RESID 37 (I): N 118.552 118.552 121.392 -2.840 RESID 37 (I): HA 3.965 3.965 3.926 0.039 RESID 37 (I): CA 66.003 66.003 66.471 -0.468 RESID 37 (I): CB 41.537 41.537 34.653 6.884 RESID 37 (I): H 7.538 7.538 7.960 -0.422 RESID 38 (P): HA 4.446 4.446 4.351 0.095 RESID 38 (P): C 180.064 180.064 179.182 0.882 RESID 38 (P): CA 64.255 64.255 65.821 -1.566 RESID 38 (P): CB 30.254 30.254 31.415 -1.161 RESID 39 (M): N 115.427 115.427 118.032 -2.605 RESID 39 (M): HA 4.286 4.286 4.118 0.168 RESID 39 (M): C 175.624 175.624 178.926 -3.302 RESID 39 (M): CA 58.979 58.979 59.591 -0.612 RESID 39 (M): CB 32.013 32.013 32.300 -0.287 RESID 39 (M): H 7.038 7.038 7.741 -0.703 RESID 40 (F): N 121.364 121.364 118.665 2.699 RESID 40 (F): HA 4.404 4.404 4.410 -0.006 RESID 40 (F): C 178.675 178.675 177.972 0.703 RESID 40 (F): CA 61.910 61.910 62.399 -0.489 RESID 40 (F): CB 43.151 43.151 39.037 4.114 RESID 40 (F): H 8.832 8.832 8.497 0.335 RESID 41 (S): N 113.865 113.865 115.130 -1.265 RESID 41 (S): HA 3.806 3.806 4.179 -0.373 RESID 41 (S): C 175.748 175.748 176.080 -0.332 RESID 41 (S): CA 62.038 62.038 61.295 0.743 RESID 41 (S): CB 61.317 61.317 63.474 -2.158 RESID 41 (S): H 8.314 8.314 8.061 0.253 RESID 42 (A): N 121.676 121.676 122.698 -1.022 RESID 42 (A): HA 4.036 4.036 4.283 -0.247 RESID 42 (A): C 180.386 180.386 179.956 0.430 RESID 42 (A): CA 55.459 55.459 54.365 1.094 RESID 42 (A): CB 17.520 17.520 19.119 -1.599 RESID 42 (A): H 7.705 7.705 8.143 -0.438 RESID 43 (L): N 116.439 116.439 118.062 -1.623 RESID 43 (L): HA 4.102 4.102 4.262 -0.160 RESID 43 (L): C 176.393 176.393 177.051 -0.658 RESID 43 (L): CA 57.217 57.217 56.364 0.854 RESID 43 (L): CB 41.829 41.829 42.121 -0.292 RESID 43 (L): H 7.791 7.791 8.221 -0.430 RESID 44 (S): N 108.865 108.865 113.027 -4.162 RESID 44 (S): HA 3.986 3.986 4.379 -0.393 RESID 44 (S): C 174.656 174.656 174.392 0.264 RESID 44 (S): CA 58.974 58.974 57.534 1.440 RESID 44 (S): CB 63.082 63.082 63.233 -0.152 RESID 44 (S): H 7.054 7.054 7.603 -0.549 RESID 45 (E): N 124.801 124.801 122.874 1.927 RESID 45 (E): HA 3.977 3.977 4.082 -0.105 RESID 45 (E): C 178.079 178.079 177.049 1.030 RESID 45 (E): CA 57.806 57.806 57.989 -0.183 RESID 45 (E): CB 28.496 28.496 29.343 -0.847 RESID 45 (E): H 7.027 7.027 7.275 -0.248 RESID 46 (G): N 114.559 114.559 112.626 1.933 RESID 46 (G): C 174.011 174.011 173.835 0.176 RESID 46 (G): CA 45.344 45.344 44.722 0.622 RESID 46 (G): H 9.209 9.209 8.300 0.909 RESID 47 (A): N 119.177 119.177 124.081 -4.904 RESID 47 (A): HA 4.387 4.387 3.975 0.412 RESID 47 (A): C 178.055 178.055 175.894 2.161 RESID 47 (A): CA 52.373 52.373 52.449 -0.076 RESID 47 (A): CB 18.556 18.556 17.897 0.659 RESID 47 (A): H 7.377 7.377 7.771 -0.394 RESID 48 (T): N 109.408 109.408 114.588 -5.180 RESID 48 (T): HA 4.336 4.336 4.506 -0.170 RESID 48 (T): CA 59.560 59.560 58.567 0.993 RESID 48 (T): CB 66.221 66.221 69.544 -3.323 RESID 48 (T): H 8.681 8.681 8.198 0.483 RESID 49 (P): C 176.690 176.690 175.748 0.942 RESID 50 (Q): N 117.614 117.614 118.302 -0.688 RESID 50 (Q): HA 4.214 4.214 4.192 0.022 RESID 50 (Q): C 178.749 178.749 175.637 3.112 RESID 50 (Q): CA 58.705 58.705 57.592 1.113 RESID 50 (Q): CB 28.410 28.410 28.996 -0.586 RESID 50 (Q): H 8.129 8.129 8.216 -0.087 RESID 51 (D): N 119.604 119.604 122.032 -2.428 RESID 51 (D): HA 4.308 4.308 4.361 -0.053 RESID 51 (D): C 178.203 178.203 178.313 -0.110 RESID 51 (D): CA 57.806 57.806 58.099 -0.293 RESID 51 (D): CB 42.573 42.573 40.343 2.230 RESID 51 (D): H 7.833 7.833 8.472 -0.639 RESID 52 (L): N 119.802 119.802 120.200 -0.398 RESID 52 (L): HA 4.255 4.255 3.998 0.257 RESID 52 (L): C 178.898 178.898 178.582 0.316 RESID 52 (L): CA 57.220 57.220 58.364 -1.143 RESID 52 (L): CB 41.987 41.987 42.059 -0.072 RESID 52 (L): H 8.414 8.414 7.539 0.875 RESID 53 (N): N 117.846 117.846 116.554 1.292 RESID 53 (N): HA 4.650 4.650 4.578 0.072 RESID 53 (N): C 178.030 178.030 177.824 0.206 RESID 53 (N): CA 57.001 57.001 56.303 0.698 RESID 53 (N): CB 37.143 37.143 37.778 -0.635 RESID 53 (N): H 8.406 8.406 8.610 -0.204 RESID 54 (T): N 119.604 119.604 118.767 0.837 RESID 54 (T): HA 4.123 4.123 4.117 0.006 RESID 54 (T): C 178.055 178.055 176.307 1.748 RESID 54 (T): CA 66.825 66.825 67.140 -0.315 RESID 54 (T): CB 68.387 68.387 68.869 -0.482 RESID 54 (T): H 8.397 8.397 8.146 0.251 RESID 55 (M): N 121.361 121.361 120.057 1.304 RESID 55 (M): HA 4.042 4.042 4.039 0.003 RESID 55 (M): CA 60.146 60.146 59.878 0.268 RESID 55 (M): CB 32.599 32.599 32.567 0.032 RESID 55 (M): H 8.320 8.320 8.346 -0.026 RESID 56 (L): N 120.658 120.658 116.629 4.029 RESID 56 (L): HA 4.403 4.403 4.611 -0.208 RESID 56 (L): C 178.948 178.948 178.824 0.124 RESID 56 (L): CA 58.231 58.231 57.551 0.680 RESID 56 (L): CB 41.244 41.244 42.214 -0.970 RESID 56 (L): H 8.422 8.422 8.354 0.068 RESID 57 (N): N 115.427 115.427 118.711 -3.284 RESID 57 (N): HA 4.567 4.567 4.749 -0.182 RESID 57 (N): C 176.814 176.814 176.803 0.011 RESID 57 (N): CA 55.009 55.009 55.980 -0.971 RESID 57 (N): CB 38.022 38.022 39.444 -1.422 RESID 57 (N): H 8.496 8.496 7.949 0.547 RESID 58 (T): N 111.517 111.517 116.984 -5.467 RESID 58 (T): HA 4.149 4.149 4.415 -0.266 RESID 58 (T): C 174.358 174.358 173.954 0.404 RESID 58 (T): CA 64.381 64.381 62.677 1.704 RESID 58 (T): CB 68.775 68.775 68.785 -0.010 RESID 58 (T): H 7.516 7.516 8.255 -0.739 RESID 59 (V): N 119.955 119.955 121.966 -2.011 RESID 59 (V): HA 3.893 3.893 4.468 -0.575 RESID 59 (V): C 175.822 175.822 177.076 -1.254 RESID 59 (V): CA 62.624 62.624 61.105 1.519 RESID 59 (V): CB 30.993 30.993 30.999 -0.006 RESID 59 (V): H 7.291 7.291 7.248 0.043 RESID 60 (G): N 114.330 114.330 109.993 4.337 RESID 60 (G): CA 44.910 44.910 45.295 -0.385 RESID 60 (G): H 8.318 8.318 8.336 -0.018 RESID 61 (G): N 108.705 108.705 109.463 -0.758 RESID 61 (G): C 174.706 174.706 173.825 0.881 RESID 61 (G): CA 45.496 45.496 44.389 1.107 RESID 61 (G): H 8.290 8.290 7.518 0.772 RESID 62 (H): N 118.549 118.549 118.333 0.216 RESID 62 (H): HA 4.636 4.636 4.874 -0.238 RESID 62 (H): C 175.078 175.078 175.669 -0.591 RESID 62 (H): CA 55.302 55.302 53.295 2.007 RESID 62 (H): CB 28.064 28.064 28.127 -0.063 RESID 62 (H): H 8.147 8.147 8.181 -0.034 RESID 63 (Q): N 119.604 119.604 125.061 -5.457 RESID 63 (Q): HA 4.184 4.184 3.995 0.189 RESID 63 (Q): C 178.352 178.352 176.930 1.422 RESID 63 (Q): CA 59.642 59.642 59.287 0.355 RESID 63 (Q): CB 28.098 28.098 27.782 0.316 RESID 63 (Q): H 8.405 8.405 8.195 0.210 RESID 64 (A): N 121.364 121.364 121.983 -0.619 RESID 64 (A): HA 4.097 4.097 4.026 0.071 RESID 64 (A): C 180.486 180.486 179.042 1.444 RESID 64 (A): CA 54.716 54.716 54.631 0.085 RESID 64 (A): CB 17.813 17.813 17.878 -0.065 RESID 64 (A): H 8.690 8.690 8.451 0.239 RESID 65 (A): N 121.676 121.676 121.604 0.072 RESID 65 (A): HA 3.938 3.938 3.807 0.131 RESID 65 (A): C 179.196 179.196 179.308 -0.112 RESID 65 (A): CA 54.288 54.288 54.408 -0.120 RESID 65 (A): CB 18.399 18.399 17.751 0.648 RESID 65 (A): H 7.954 7.954 7.660 0.294 RESID 66 (M): N 116.791 116.791 118.198 -1.407 RESID 66 (M): HA 4.277 4.277 3.875 0.402 RESID 66 (M): C 178.278 178.278 178.680 -0.402 RESID 66 (M): CA 55.894 55.894 59.808 -3.914 RESID 66 (M): CB 30.284 30.284 32.712 -2.428 RESID 66 (M): H 8.238 8.238 8.384 -0.146 RESID 67 (Q): N 119.955 119.955 118.515 1.440 RESID 67 (Q): HA 4.053 4.053 3.971 0.082 RESID 67 (Q): C 179.369 179.369 178.563 0.806 RESID 67 (Q): CA 58.705 58.705 59.137 -0.432 RESID 67 (Q): CB 27.473 27.473 28.597 -1.124 RESID 67 (Q): H 8.395 8.395 8.144 0.251 RESID 68 (M): N 119.955 119.955 118.890 1.065 RESID 68 (M): HA 4.198 4.198 4.150 0.048 RESID 68 (M): CA 58.393 58.393 58.329 0.064 RESID 68 (M): CB 31.443 31.443 32.345 -0.902 RESID 68 (M): H 7.684 7.684 7.843 -0.159 RESID 69 (L): N 122.926 122.926 121.745 1.181 RESID 69 (L): HA 3.820 3.820 3.912 -0.092 RESID 69 (L): C 178.303 178.303 177.876 0.427 RESID 69 (L): CA 58.817 58.817 58.878 -0.061 RESID 69 (L): CB 41.244 41.244 41.241 0.003 RESID 69 (L): H 8.385 8.385 8.377 0.008 RESID 70 (K): N 118.900 118.900 119.285 -0.385 RESID 70 (K): HA 3.968 3.968 3.843 0.125 RESID 70 (K): C 178.303 178.303 178.818 -0.515 RESID 70 (K): CA 59.402 59.402 59.721 -0.319 RESID 70 (K): CB 31.871 31.871 31.913 -0.042 RESID 70 (K): H 8.408 8.408 8.148 0.260 RESID 71 (E): N 118.549 118.549 118.768 -0.219 RESID 71 (E): HA 4.075 4.075 4.066 0.009 RESID 71 (E): C 179.344 179.344 178.910 0.434 RESID 71 (E): CA 59.110 59.110 59.557 -0.447 RESID 71 (E): CB 28.357 28.357 29.547 -1.190 RESID 71 (E): H 8.146 8.146 7.980 0.166 RESID 72 (T): N 117.494 117.494 116.290 1.204 RESID 72 (T): HA 4.019 4.019 4.206 -0.187 RESID 72 (T): C 176.789 176.789 176.872 -0.083 RESID 72 (T): CA 66.589 66.589 66.631 -0.042 RESID 72 (T): CB 69.068 69.068 68.555 0.513 RESID 72 (T): H 7.792 7.792 7.895 -0.103 RESID 73 (I): N 121.364 121.364 121.251 0.113 RESID 73 (I): HA 3.542 3.542 3.426 0.116 RESID 73 (I): C 176.938 176.938 177.462 -0.524 RESID 73 (I): CA 61.390 61.390 64.831 -3.441 RESID 73 (I): CB 37.143 37.143 37.011 0.132 RESID 73 (I): H 8.314 8.314 8.498 -0.184 RESID 74 (N): N 115.739 115.739 118.705 -2.966 RESID 74 (N): HA 4.052 4.052 4.398 -0.346 RESID 74 (N): C 178.253 178.253 177.654 0.599 RESID 74 (N): CA 56.631 56.631 56.572 0.059 RESID 74 (N): CB 37.802 37.802 38.453 -0.651 RESID 74 (N): H 8.521 8.521 8.279 0.242 RESID 75 (E): N 121.972 121.972 119.731 2.241 RESID 75 (E): HA 4.088 4.088 4.017 0.071 RESID 75 (E): C 178.724 178.724 178.650 0.074 RESID 75 (E): CA 59.110 59.110 59.475 -0.365 RESID 75 (E): CB 28.586 28.586 29.183 -0.597 RESID 75 (E): H 7.860 7.860 8.218 -0.358 RESID 76 (E): N 121.051 121.051 119.713 1.338 RESID 76 (E): HA 4.504 4.504 3.860 0.644 RESID 76 (E): C 178.600 178.600 178.602 -0.002 RESID 76 (E): CA 57.806 57.806 58.785 -0.980 RESID 76 (E): CB 30.272 30.272 28.611 1.661 RESID 76 (E): H 8.291 8.291 7.795 0.496 RESID 77 (A): N 122.614 122.614 121.330 1.284 RESID 77 (A): HA 3.822 3.822 4.113 -0.291 RESID 77 (A): C 178.724 178.724 179.433 -0.709 RESID 77 (A): CA 53.702 53.702 54.834 -1.133 RESID 77 (A): CB 16.799 16.799 18.391 -1.592 RESID 77 (A): H 8.253 8.253 7.830 0.423 RESID 78 (A): N 118.900 118.900 122.113 -3.213 RESID 78 (A): HA 4.275 4.275 4.010 0.265 RESID 78 (A): C 180.585 180.585 179.579 1.006 RESID 78 (A): CA 53.838 53.838 55.184 -1.346 RESID 78 (A): CB 18.556 18.556 18.594 -0.038 RESID 78 (A): H 7.579 7.579 8.128 -0.549 RESID 79 (E): N 122.416 122.416 118.641 3.775 RESID 79 (E): HA 4.119 4.119 4.074 0.045 RESID 79 (E): C 176.268 176.268 178.644 -2.376 RESID 79 (E): CA 58.524 58.524 58.961 -0.437 RESID 79 (E): CB 28.650 28.650 29.001 -0.351 RESID 79 (E): H 7.879 7.879 8.160 -0.281 RESID 80 (W): N 122.416 122.416 121.955 0.461 RESID 80 (W): HA 4.184 4.184 4.410 -0.226 RESID 80 (W): C 179.517 179.517 177.902 1.615 RESID 80 (W): CA 61.160 61.160 60.097 1.063 RESID 80 (W): H 8.279 8.279 8.106 0.173 RESID 81 (D): N 119.489 119.489 119.921 -0.432 RESID 81 (D): HA 4.385 4.385 4.524 -0.139 RESID 81 (D): C 178.774 178.774 177.820 0.954 RESID 81 (D): CA 57.059 57.059 57.484 -0.426 RESID 81 (D): CB 40.230 40.230 40.714 -0.484 RESID 81 (D): H 8.140 8.140 8.196 -0.056 RESID 82 (R): N 119.252 119.252 118.611 0.641 RESID 82 (R): HA 3.986 3.986 4.043 -0.057 RESID 82 (R): C 178.005 178.005 177.816 0.189 RESID 82 (R): CA 58.817 58.817 58.124 0.693 RESID 82 (R): CB 30.407 30.407 30.250 0.157 RESID 82 (R): H 7.836 7.836 7.745 0.091 RESID 83 (L): N 118.239 118.239 119.498 -1.259 RESID 83 (L): HA 3.903 3.903 4.281 -0.378 RESID 83 (L): C 175.723 175.723 176.602 -0.879 RESID 83 (L): CA 55.461 55.461 56.416 -0.955 RESID 83 (L): CB 42.122 42.122 42.844 -0.722 RESID 83 (L): H 7.548 7.548 7.782 -0.234 RESID 84 (H): N 117.143 117.143 117.853 -0.710 RESID 84 (H): HA 4.717 4.717 4.758 -0.041 RESID 84 (H): CA 52.666 52.666 52.678 -0.012 RESID 84 (H): CB 26.737 26.737 29.689 -2.952 RESID 84 (H): H 7.790 7.790 7.828 -0.038 RESID 85 (P): HA 4.484 4.484 4.297 0.187 RESID 85 (P): C 177.385 177.385 175.671 1.714 RESID 85 (P): CA 63.082 63.082 63.069 0.013 RESID 85 (P): CB 31.427 31.427 31.227 0.200 RESID 86 (V): N 120.114 120.114 123.562 -3.448 RESID 86 (V): HA 3.979 3.979 3.919 0.060 RESID 86 (V): C 176.194 176.194 175.668 0.526 RESID 86 (V): CA 61.745 61.745 61.897 -0.152 RESID 86 (V): CB 32.164 32.164 33.002 -0.838 RESID 86 (V): H 8.153 8.153 7.543 0.610 RESID 87 (H): N 124.489 124.489 127.778 -3.289 RESID 87 (H): HA 4.584 4.584 4.770 -0.186 RESID 87 (H): C 174.110 174.110 173.367 0.743 RESID 87 (H): CA 55.009 55.009 55.419 -0.410 RESID 87 (H): CB 28.357 28.357 31.952 -3.595 RESID 87 (H): H 8.904 8.904 8.474 0.430 RESID 88 (A): N 126.988 126.988 128.298 -1.310 RESID 88 (A): HA 4.302 4.302 4.515 -0.213 RESID 88 (A): C 177.360 177.360 175.861 1.499 RESID 88 (A): CA 51.202 51.202 51.571 -0.369 RESID 88 (A): CB 18.399 18.399 20.454 -2.055 RESID 88 (A): H 8.474 8.474 8.150 0.324 RESID 89 (G): N 108.584 108.584 108.951 -0.367 RESID 89 (G): CA 44.323 44.323 44.880 -0.556 RESID 89 (G): H 8.023 8.023 8.319 -0.296 RESID 90 (P): HA 4.491 4.491 4.543 -0.052 RESID 90 (P): C 176.616 176.616 176.853 -0.237 RESID 90 (P): CA 62.917 62.917 62.554 0.363 RESID 90 (P): CB 32.164 32.164 32.506 -0.342 RESID 91 (I): N 121.361 121.361 123.020 -1.659 RESID 91 (I): HA 4.163 4.163 4.071 0.092 RESID 91 (I): C 175.624 175.624 175.772 -0.148 RESID 91 (I): CA 59.402 59.402 61.234 -1.832 RESID 91 (I): CB 38.608 38.608 37.858 0.750 RESID 91 (I): H 8.171 8.171 8.439 -0.268 RESID 92 (A): N 130.113 130.113 132.898 -2.785 RESID 92 (A): HA 4.451 4.451 4.903 -0.452 RESID 92 (A): CA 50.773 50.773 49.833 0.940 RESID 92 (A): CB 16.349 16.349 20.221 -3.872 RESID 92 (A): H 8.306 8.306 8.630 -0.324 RESID 93 (P): HA 4.366 4.366 4.467 -0.101 RESID 93 (P): C 178.055 178.055 177.257 0.798 RESID 93 (P): CA 63.503 63.503 64.001 -0.498 RESID 93 (P): CB 30.407 30.407 30.820 -0.413 RESID 94 (G): N 111.052 111.052 113.609 -2.557 RESID 94 (G): C 174.036 174.036 174.124 -0.088 RESID 94 (G): CA 45.051 45.051 44.822 0.229 RESID 94 (G): H 8.653 8.653 8.791 -0.138 RESID 95 (Q): N 119.177 119.177 121.869 -2.692 RESID 95 (Q): HA 4.484 4.484 4.486 -0.002 RESID 95 (Q): C 175.003 175.003 175.089 -0.086 RESID 95 (Q): CA 54.289 54.289 54.109 0.180 RESID 95 (Q): CB 27.929 27.929 29.165 -1.236 RESID 95 (Q): H 7.775 7.775 7.773 0.002 RESID 96 (M): N 120.427 120.427 122.945 -2.518 RESID 96 (M): HA 4.368 4.368 4.309 0.059 RESID 96 (M): C 175.946 175.946 176.919 -0.973 RESID 96 (M): CA 54.289 54.289 56.709 -2.420 RESID 96 (M): CB 34.372 34.372 32.563 1.809 RESID 96 (M): H 8.408 8.408 8.618 -0.210 RESID 97 (R): N 122.926 122.926 125.578 -2.652 RESID 97 (R): HA 4.456 4.456 4.664 -0.208 RESID 97 (R): C 174.706 174.706 175.674 -0.968 RESID 97 (R): CA 54.645 54.645 55.496 -0.851 RESID 97 (R): CB 30.272 30.272 31.362 -1.090 RESID 97 (R): H 8.694 8.694 8.690 0.004 RESID 98 (E): N 123.119 123.119 118.933 4.186 RESID 98 (E): HA 4.336 4.336 4.804 -0.468 RESID 98 (E): CA 53.838 53.838 54.165 -0.327 RESID 98 (E): CB 29.082 29.082 30.661 -1.579 RESID 98 (E): H 8.695 8.695 8.711 -0.016 RESID 99 (P): HA 4.190 4.190 4.409 -0.219 RESID 99 (P): C 177.186 177.186 175.821 1.365 RESID 99 (P): CA 62.489 62.489 63.123 -0.634 RESID 99 (P): CB 33.772 33.772 32.378 1.394 RESID 100 (R): N 121.713 121.713 120.024 1.689 RESID 100 (R): HA 4.725 4.725 4.540 0.185 RESID 100 (R): CA 52.959 52.959 55.666 -2.707 RESID 100 (R): CB 28.514 28.514 34.353 -5.839 RESID 100 (R): H 9.784 9.784 8.218 1.566 RESID 101 (G): N 117.130 117.130 110.690 6.440 RESID 101 (G): C 175.896 175.896 175.546 0.350 RESID 101 (G): CA 48.427 48.427 47.302 1.125 RESID 101 (G): H 7.330 7.330 9.025 -1.695 RESID 102 (S): N 114.490 114.490 113.451 1.039 RESID 102 (S): HA 4.117 4.117 4.321 -0.204 RESID 102 (S): C 176.715 176.715 175.094 1.621 RESID 102 (S): CA 60.867 60.867 60.646 0.221 RESID 102 (S): CB 62.489 62.489 62.927 -0.438 RESID 102 (S): H 9.209 9.209 8.246 0.963 RESID 103 (D): N 122.768 122.768 122.170 0.598 RESID 103 (D): HA 4.351 4.351 4.600 -0.249 RESID 103 (D): C 179.667 179.667 178.035 1.632 RESID 103 (D): CA 56.634 56.634 56.467 0.167 RESID 103 (D): CB 35.530 35.530 41.212 -5.683 RESID 103 (D): H 7.060 7.060 8.016 -0.956 RESID 104 (I): N 124.176 124.176 119.600 4.576 RESID 104 (I): HA 2.989 2.989 3.785 -0.796 RESID 104 (I): C 172.498 172.498 176.180 -3.682 RESID 104 (I): CA 63.439 63.439 63.843 -0.404 RESID 104 (I): CB 39.544 39.544 37.772 1.772 RESID 104 (I): H 7.218 7.218 8.249 -1.031 RESID 105 (A): N 111.869 111.869 120.375 -8.506 RESID 105 (A): HA 2.258 2.258 4.446 -2.188 RESID 105 (A): C 177.112 177.112 177.635 -0.523 RESID 105 (A): CA 49.599 49.599 52.285 -2.686 RESID 105 (A): CB 17.227 17.227 19.724 -2.497 RESID 105 (A): H 6.879 6.879 7.539 -0.660 RESID 106 (G): N 101.366 101.366 106.969 -5.603 RESID 106 (G): C 173.614 173.614 174.907 -1.293 RESID 106 (G): H 6.865 6.865 7.375 -0.510 RESID 107 (T): N 112.924 112.924 115.736 -2.812 RESID 107 (T): HA 4.634 4.634 4.297 0.337 RESID 107 (T): C 176.913 176.913 175.674 1.239 RESID 107 (T): CA 63.210 63.210 64.554 -1.344 RESID 107 (T): CB 69.360 69.360 69.670 -0.310 RESID 107 (T): H 8.137 8.137 8.481 -0.344 RESID 108 (T): N 105.428 105.428 114.186 -8.758 RESID 108 (T): HA 4.549 4.549 4.540 0.009 RESID 108 (T): C 173.068 173.068 174.183 -1.115 RESID 108 (T): CA 60.574 60.574 61.444 -0.870 RESID 108 (T): CB 68.775 68.775 69.414 -0.639 RESID 108 (T): H 7.045 7.045 8.166 -1.121 RESID 109 (S): N 111.365 111.365 118.780 -7.415 RESID 109 (S): HA 5.165 5.165 4.602 0.563 RESID 109 (S): C 173.962 173.962 174.410 -0.448 RESID 109 (S): CA 53.252 53.252 58.269 -5.016 RESID 109 (S): CB 66.139 66.139 64.089 2.050 RESID 109 (S): H 7.040 7.040 7.897 -0.857 RESID 110 (T): N 112.221 112.221 117.942 -5.721 RESID 110 (T): HA 4.592 4.592 4.644 -0.052 RESID 110 (T): C 175.698 175.698 175.023 0.675 RESID 110 (T): CA 59.110 59.110 60.913 -1.803 RESID 110 (T): CB 70.104 70.104 71.583 -1.479 RESID 110 (T): H 8.663 8.663 8.299 0.364 RESID 111 (L): N 121.676 121.676 125.026 -3.350 RESID 111 (L): HA 4.009 4.009 3.902 0.107 RESID 111 (L): C 177.881 177.881 178.682 -0.801 RESID 111 (L): CA 57.938 57.938 59.043 -1.105 RESID 111 (L): CB 40.591 40.591 41.348 -0.757 RESID 111 (L): H 8.697 8.697 8.857 -0.160 RESID 112 (Q): N 114.490 114.490 118.009 -3.519 RESID 112 (Q): HA 3.853 3.853 3.891 -0.038 RESID 112 (Q): C 179.394 179.394 178.038 1.356 RESID 112 (Q): CA 59.565 59.565 58.931 0.634 RESID 112 (Q): CB 27.910 27.910 27.548 0.362 RESID 112 (Q): H 8.089 8.089 8.840 -0.751 RESID 113 (E): N 119.877 119.877 121.129 -1.252 RESID 113 (E): HA 3.323 3.323 3.982 -0.659 RESID 113 (E): C 177.059 177.059 178.882 -1.823 RESID 113 (E): H 7.680 7.680 8.421 -0.741 RESID 114 (Q): N 116.439 116.439 119.467 -3.028 RESID 114 (Q): HA 4.207 4.207 4.011 0.196 RESID 114 (Q): C 178.749 178.749 178.501 0.248 RESID 114 (Q): CA 58.974 58.974 59.760 -0.786 RESID 114 (Q): CB 29.528 29.528 28.628 0.900 RESID 114 (Q): H 7.804 7.804 8.390 -0.586 RESID 115 (I): N 117.302 117.302 119.256 -1.954 RESID 115 (I): HA 3.919 3.919 3.773 0.146 RESID 115 (I): C 179.468 179.468 178.202 1.266 RESID 115 (I): CA 62.489 62.489 64.773 -2.284 RESID 115 (I): CB 37.729 37.729 37.433 0.296 RESID 115 (I): H 8.498 8.498 8.288 0.210 RESID 116 (G): N 119.604 119.604 107.551 12.053 RESID 116 (G): C 175.946 175.946 174.611 1.335 RESID 116 (G): CA 48.430 48.430 46.749 1.681 RESID 116 (G): H 8.169 8.169 8.089 0.080 RESID 117 (W): N 121.361 121.361 120.921 0.440 RESID 117 (W): HA 4.435 4.435 4.464 -0.029 RESID 117 (W): C 178.848 178.848 179.063 -0.215 RESID 117 (W): CA 62.496 62.496 58.047 4.449 RESID 117 (W): CB 27.323 27.323 30.366 -3.042 RESID 117 (W): H 8.273 8.273 7.752 0.521 RESID 118 (M): N 116.439 116.439 119.353 -2.914 RESID 118 (M): HA 4.051 4.051 4.192 -0.141 RESID 118 (M): C 177.286 177.286 177.641 -0.355 RESID 118 (M): CA 59.565 59.565 58.929 0.636 RESID 118 (M): CB 29.668 29.668 32.569 -2.901 RESID 118 (M): H 8.514 8.514 8.257 0.257 RESID 119 (T): N 103.866 103.866 112.710 -8.844 RESID 119 (T): HA 4.616 4.616 4.289 0.327 RESID 119 (T): C 173.565 173.565 174.588 -1.023 RESID 119 (T): CA 60.574 60.574 63.167 -2.593 RESID 119 (T): CB 69.946 69.946 69.158 0.788 RESID 119 (T): H 7.817 7.817 7.965 -0.148 RESID 120 (H): N 123.205 123.205 118.781 4.424 RESID 120 (H): HA 4.285 4.285 4.774 -0.489 RESID 120 (H): C 171.878 171.878 173.634 -1.756 RESID 120 (H): CA 56.634 56.634 54.461 2.173 RESID 120 (H): H 7.052 7.052 7.644 -0.592 RESID 121 (N): N 119.955 119.955 118.304 1.651 RESID 121 (N): HA 5.079 5.079 5.143 -0.064 RESID 121 (N): CA 48.859 48.859 51.093 -2.234 RESID 121 (N): CB 39.193 39.193 38.732 0.461 RESID 121 (N): H 7.538 7.538 8.547 -1.009 RESID 122 (P): CB 33.096 33.096 31.221 1.875 RESID 123 (P): HA 4.539 4.539 4.469 0.070 RESID 123 (P): C 176.070 176.070 175.656 0.414 RESID 123 (P): CA 63.668 63.668 63.411 0.257 RESID 123 (P): CB 31.427 31.427 31.178 0.249 RESID 124 (I): N 122.416 122.416 125.314 -2.898 RESID 124 (I): HA 4.185 4.185 4.476 -0.291 RESID 124 (I): CA 59.110 59.110 57.851 1.259 RESID 124 (I): CB 39.193 39.193 38.654 0.539 RESID 124 (I): H 8.276 8.276 7.621 0.655 RESID 125 (P): HA 4.335 4.335 4.489 -0.154 RESID 125 (P): C 176.614 176.614 177.483 -0.869 RESID 125 (P): CA 61.910 61.910 62.347 -0.437 RESID 125 (P): CB 34.358 34.358 32.023 2.335 RESID 126 (V): N 115.115 115.115 120.110 -4.995 RESID 126 (V): HA 3.492 3.492 4.003 -0.511 RESID 126 (V): C 176.393 176.393 176.827 -0.434 RESID 126 (V): CA 64.246 64.246 63.927 0.319 RESID 126 (V): CB 29.668 29.668 31.637 -1.969 RESID 126 (V): H 8.987 8.987 8.263 0.724 RESID 127 (G): N 106.990 106.990 108.275 -1.285 RESID 127 (G): CA 46.516 46.516 46.672 -0.156 RESID 127 (G): H 7.916 7.916 8.411 -0.495 RESID 128 (E): N 121.676 121.676 121.214 0.462 RESID 128 (E): HA 4.002 4.002 3.886 0.116 RESID 128 (E): C 179.444 179.444 178.118 1.326 RESID 128 (E): CA 58.817 58.817 59.138 -0.321 RESID 128 (E): CB 29.082 29.082 28.959 0.124 RESID 128 (E): H 7.403 7.403 8.498 -1.095 RESID 129 (I): N 121.010 121.010 115.765 5.245 RESID 129 (I): HA 3.188 3.188 3.256 -0.068 RESID 129 (I): C 175.971 175.971 177.065 -1.094 RESID 129 (I): CA 65.846 65.846 63.743 2.103 RESID 129 (I): CB 39.058 39.058 36.900 2.159 RESID 129 (I): H 8.152 8.152 7.121 1.031 RESID 130 (Y): N 116.364 116.364 122.281 -5.917 RESID 130 (Y): HA 3.623 3.623 4.068 -0.445 RESID 130 (Y): C 178.526 178.526 177.288 1.238 RESID 130 (Y): H 7.470 7.470 7.288 0.182 RESID 131 (K): N 116.791 116.791 118.944 -2.153 RESID 131 (K): HA 3.678 3.678 3.921 -0.243 RESID 131 (K): C 177.608 177.608 178.786 -1.178 RESID 131 (K): CA 60.731 60.731 59.751 0.980 RESID 131 (K): CB 31.871 31.871 31.580 0.291 RESID 131 (K): H 7.896 7.896 8.869 -0.973 RESID 132 (R): N 117.302 117.302 120.559 -3.257 RESID 132 (R): HA 4.102 4.102 3.974 0.128 RESID 132 (R): CA 58.388 58.388 59.296 -0.908 RESID 132 (R): CB 28.943 28.943 30.060 -1.117 RESID 132 (R): H 7.443 7.443 7.558 -0.115 RESID 133 (W): N 121.361 121.361 118.892 2.469 RESID 133 (W): HA 4.670 4.670 4.522 0.148 RESID 133 (W): C 178.129 178.129 178.797 -0.668 RESID 133 (W): CA 59.110 59.110 58.670 0.440 RESID 133 (W): CB 27.929 27.929 28.872 -0.943 RESID 133 (W): H 8.062 8.062 7.850 0.212 RESID 134 (I): N 119.252 119.252 118.836 0.416 RESID 134 (I): HA 3.542 3.542 3.490 0.052 RESID 134 (I): C 178.129 178.129 178.156 -0.027 RESID 134 (I): CA 65.553 65.553 65.359 0.194 RESID 134 (I): CB 37.875 37.875 37.044 0.831 RESID 134 (I): H 8.416 8.416 8.638 -0.222 RESID 135 (I): N 121.051 121.051 119.596 1.455 RESID 135 (I): HA 3.471 3.471 3.728 -0.257 RESID 135 (I): C 178.625 178.625 178.440 0.185 RESID 135 (I): CA 65.418 65.418 63.846 1.572 RESID 135 (I): CB 38.472 38.472 36.769 1.703 RESID 135 (I): H 8.681 8.681 8.268 0.413 RESID 136 (L): N 121.715 121.715 120.990 0.725 RESID 136 (L): HA 4.254 4.254 3.926 0.328 RESID 136 (L): C 180.560 180.560 179.090 1.470 RESID 136 (L): CA 58.817 58.817 58.693 0.124 RESID 136 (L): CB 41.244 41.244 41.504 -0.260 RESID 136 (L): H 8.291 8.291 8.298 -0.007 RESID 137 (G): N 107.650 107.650 106.311 1.339 RESID 137 (G): C 175.351 175.351 175.876 -0.525 RESID 137 (G): CA 44.916 44.916 47.198 -2.282 RESID 137 (G): H 8.020 8.020 8.158 -0.138 RESID 138 (L): N 121.051 121.051 121.944 -0.893 RESID 138 (L): HA 3.936 3.936 3.728 0.208 RESID 138 (L): C 178.699 178.699 179.091 -0.392 RESID 138 (L): CA 58.974 58.974 58.053 0.921 RESID 138 (L): CB 41.355 41.355 41.466 -0.111 RESID 138 (L): H 9.388 9.388 7.854 1.534 RESID 139 (N): N 115.739 115.739 116.856 -1.117 RESID 139 (N): HA 4.372 4.372 4.307 0.065 RESID 139 (N): C 177.583 177.583 177.515 0.068 RESID 139 (N): CA 57.645 57.645 56.550 1.095 RESID 139 (N): CB 38.388 38.388 38.500 -0.112 RESID 139 (N): H 8.476 8.476 8.267 0.209 RESID 140 (K): N 119.252 119.252 120.228 -0.976 RESID 140 (K): HA 4.096 4.096 4.004 0.092 RESID 140 (K): C 177.558 177.558 179.008 -1.450 RESID 140 (K): CA 59.565 59.565 58.669 0.896 RESID 140 (K): CB 32.599 32.599 32.357 0.242 RESID 140 (K): H 7.523 7.523 7.532 -0.009 RESID 141 (I): N 120.307 120.307 120.188 0.119 RESID 141 (I): HA 3.753 3.753 3.545 0.208 RESID 141 (I): C 178.055 178.055 177.804 0.251 RESID 141 (I): CA 65.854 65.854 65.214 0.640 RESID 141 (I): CB 37.887 37.887 37.863 0.024 RESID 141 (I): H 7.690 7.690 8.256 -0.566 RESID 142 (V): N 118.900 118.900 119.321 -0.421 RESID 142 (V): HA 3.964 3.964 2.896 1.068 RESID 142 (V): C 178.179 178.179 177.185 0.994 RESID 142 (V): CA 64.862 64.862 65.844 -0.982 RESID 142 (V): CB 31.579 31.579 31.771 -0.192 RESID 142 (V): H 8.565 8.565 7.995 0.570 RESID 143 (R): N 117.846 117.846 118.548 -0.702 RESID 143 (R): HA 4.133 4.133 4.115 0.018 RESID 143 (R): C 178.699 178.699 177.970 0.729 RESID 143 (R): CA 58.393 58.393 58.334 0.060 RESID 143 (R): H 7.442 7.442 7.551 -0.109 RESID 144 (M): N 117.846 117.846 116.995 0.851 RESID 144 (M): HA 4.177 4.177 4.051 0.126 RESID 144 (M): C 176.715 176.715 176.524 0.191 RESID 144 (M): CA 57.059 57.059 58.580 -1.521 RESID 144 (M): CB 32.599 32.599 33.191 -0.592 RESID 144 (M): H 7.772 7.772 7.338 0.434 RESID 145 (Y): N 116.989 116.989 110.049 6.940 RESID 145 (Y): HA 4.567 4.567 4.718 -0.151 RESID 145 (Y): C 175.673 175.673 175.472 0.201 RESID 145 (Y): CA 57.806 57.806 55.395 2.411 RESID 145 (Y): CB 38.461 38.461 38.748 -0.287 RESID 145 (Y): H 7.903 7.903 6.722 1.181 RESID 146 (S): N 117.315 117.315 115.752 1.563 RESID 146 (S): HA 4.753 4.753 4.968 -0.215 RESID 146 (S): CA 55.888 55.888 54.982 0.906 RESID 146 (S): CB 63.503 63.503 63.500 0.003 RESID 146 (S): H 7.782 7.782 7.515 0.267 RESID 147 (P): HA 4.112 4.112 4.475 -0.363 RESID 147 (P): C 177.360 177.360 177.359 0.001 RESID 147 (P): CA 62.489 62.489 64.657 -2.168 RESID 147 (P): CB 31.142 31.142 32.096 -0.954 RESID 148 (T): N 114.330 114.330 109.775 4.555 RESID 148 (T): HA 4.215 4.215 4.495 -0.280 RESID 148 (T): C 174.234 174.234 174.943 -0.709 RESID 148 (T): CA 61.910 61.910 62.812 -0.902 RESID 148 (T): CB 68.944 68.944 69.593 -0.649 RESID 148 (T): H 8.090 8.090 8.374 -0.284 RESID 149 (S): N 116.989 116.989 117.215 -0.226 RESID 149 (S): HA 4.455 4.455 4.377 0.078 RESID 149 (S): C 178.575 178.575 176.426 2.149 RESID 149 (S): CA 57.499 57.499 59.862 -2.364 RESID 149 (S): CB 64.089 64.089 63.104 0.985 RESID 149 (S): H 8.250 8.250 8.399 -0.149 RESID 150 (I): N 122.301 122.301 121.474 0.827 RESID 150 (I): HA 4.074 4.074 3.728 0.346 RESID 150 (I): C 178.451 178.451 177.979 0.472 RESID 150 (I): CA 60.867 60.867 64.061 -3.194 RESID 150 (I): CB 40.220 40.220 37.237 2.983 RESID 150 (I): H 7.877 7.877 8.341 -0.464 RESID 151 (L): N 118.864 118.864 117.754 1.110 RESID 151 (L): HA 3.853 3.853 4.263 -0.410 RESID 151 (L): C 177.608 177.608 176.952 0.656 RESID 151 (L): CA 57.217 57.217 57.167 0.050 RESID 151 (L): CB 40.788 40.788 41.415 -0.627 RESID 151 (L): H 7.544 7.544 7.760 -0.216 RESID 152 (D): N 115.736 115.736 117.978 -2.242 RESID 152 (D): HA 4.624 4.624 4.534 0.090 RESID 152 (D): C 175.772 175.772 176.789 -1.017 RESID 152 (D): CA 53.252 53.252 56.088 -2.836 RESID 152 (D): CB 40.410 40.410 41.676 -1.266 RESID 152 (D): H 7.610 7.610 7.988 -0.378 RESID 153 (I): N 121.699 121.699 121.785 -0.086 RESID 153 (I): HA 4.151 4.151 4.292 -0.141 RESID 153 (I): C 173.713 173.713 174.639 -0.926 RESID 153 (I): CA 59.402 59.402 60.671 -1.269 RESID 153 (I): CB 35.093 35.093 37.687 -2.594 RESID 153 (I): H 7.406 7.406 7.433 -0.027 RESID 154 (R): N 124.877 124.877 125.809 -0.932 RESID 154 (R): HA 4.750 4.750 4.963 -0.213 RESID 154 (R): C 175.723 175.723 175.714 0.009 RESID 154 (R): CA 53.838 53.838 54.248 -0.410 RESID 154 (R): CB 30.272 30.272 32.395 -2.123 RESID 154 (R): H 8.193 8.193 7.926 0.267 RESID 155 (Q): N 126.363 126.363 121.004 5.359 RESID 155 (Q): HA 3.720 3.720 3.613 0.107 RESID 155 (Q): C 177.037 177.037 175.379 1.658 RESID 155 (Q): CA 54.875 54.875 55.627 -0.752 RESID 155 (Q): CB 26.151 26.151 29.088 -2.938 RESID 155 (Q): H 7.647 7.647 8.022 -0.375 RESID 156 (G): N 116.439 116.439 108.573 7.866 RESID 156 (G): CA 44.465 44.465 42.809 1.656 RESID 156 (G): H 9.772 9.772 8.351 1.421 RESID 157 (P): HA 4.372 4.372 4.387 -0.015 RESID 157 (P): C 178.551 178.551 177.523 1.028 RESID 157 (P): CA 64.832 64.832 64.433 0.399 RESID 157 (P): CB 30.857 30.857 32.312 -1.455 RESID 158 (K): N 116.364 116.364 119.103 -2.739 RESID 158 (K): HA 4.277 4.277 4.395 -0.118 RESID 158 (K): C 175.499 175.499 175.243 0.256 RESID 158 (K): CA 54.423 54.423 55.844 -1.421 RESID 158 (K): CB 31.427 31.427 32.766 -1.339 RESID 158 (K): H 8.511 8.511 8.116 0.395 RESID 159 (E): N 125.580 125.580 120.366 5.214 RESID 159 (E): HA 4.537 4.537 4.541 -0.004 RESID 159 (E): CA 54.874 54.874 54.095 0.779 RESID 159 (E): CB 30.993 30.993 30.261 0.733 RESID 159 (E): H 6.922 6.922 7.739 -0.817 RESID 160 (P): HA 4.556 4.556 4.585 -0.029 RESID 160 (P): C 177.410 177.410 176.638 0.772 RESID 161 (F): N 128.041 128.041 128.323 -0.282 RESID 161 (F): HA 4.381 4.381 4.552 -0.171 RESID 161 (F): C 176.740 176.740 177.338 -0.598 RESID 161 (F): CA 61.910 61.910 60.165 1.745 RESID 161 (F): CB 38.608 38.608 39.558 -0.950 RESID 161 (F): H 9.424 9.424 8.921 0.503 RESID 162 (R): N 115.115 115.115 120.524 -5.409 RESID 162 (R): HA 3.711 3.711 3.997 -0.286 RESID 162 (R): C 177.162 177.162 178.190 -1.028 RESID 162 (R): CA 59.695 59.695 59.461 0.234 RESID 162 (R): CB 29.646 29.646 29.118 0.528 RESID 162 (R): H 8.989 8.989 8.588 0.401 RESID 163 (D): N 118.239 118.239 116.692 1.547 RESID 163 (D): HA 4.302 4.302 4.513 -0.211 RESID 163 (D): C 178.055 178.055 178.096 -0.041 RESID 163 (D): CA 56.474 56.474 56.855 -0.381 RESID 163 (D): CB 39.644 39.644 40.363 -0.719 RESID 163 (D): H 6.863 6.863 8.580 -1.717 RESID 164 (Y): N 124.174 124.174 121.662 2.512 RESID 164 (Y): HA 4.455 4.455 4.150 0.305 RESID 164 (Y): C 177.459 177.459 176.989 0.470 RESID 164 (Y): CA 57.217 57.217 61.395 -4.178 RESID 164 (Y): CB 37.729 37.729 38.792 -1.063 RESID 164 (Y): H 7.469 7.469 7.760 -0.291 RESID 165 (V): N 119.955 119.955 118.385 1.570 RESID 165 (V): HA 2.690 2.690 3.113 -0.423 RESID 165 (V): C 177.658 177.658 176.759 0.899 RESID 165 (V): CA 66.013 66.013 65.434 0.579 RESID 165 (V): CB 30.857 30.857 31.222 -0.365 RESID 165 (V): H 8.153 8.153 8.230 -0.077 RESID 166 (D): N 117.302 117.302 119.469 -2.167 RESID 166 (D): HA 4.389 4.389 3.904 0.485 RESID 166 (D): C 176.219 176.219 178.094 -1.875 RESID 166 (D): CA 57.220 57.220 57.478 -0.258 RESID 166 (D): CB 40.220 40.220 40.656 -0.436 RESID 166 (D): H 7.444 7.444 7.494 -0.050 RESID 167 (R): N 119.489 119.489 117.970 1.519 RESID 167 (R): HA 4.114 4.114 3.966 0.148 RESID 167 (R): C 176.293 176.293 178.392 -2.099 RESID 167 (R): CA 59.402 59.402 57.121 2.281 RESID 167 (R): CB 30.114 30.114 29.567 0.547 RESID 167 (R): H 7.845 7.845 7.495 0.350 RESID 168 (F): N 123.864 123.864 122.578 1.286 RESID 168 (F): HA 3.804 3.804 3.893 -0.089 RESID 168 (F): C 177.087 177.087 176.681 0.406 RESID 168 (F): CA 61.453 61.453 61.953 -0.499 RESID 168 (F): CB 36.715 36.715 38.647 -1.932 RESID 168 (F): H 8.912 8.912 7.408 1.504 RESID 169 (Y): N 116.052 116.052 115.734 0.318 RESID 169 (Y): HA 4.033 4.033 4.185 -0.152 RESID 169 (Y): C 175.673 175.673 177.549 -1.876 RESID 169 (Y): CA 61.317 61.317 58.984 2.333 RESID 169 (Y): CB 36.703 36.703 37.245 -0.542 RESID 169 (Y): H 8.517 8.517 7.750 0.767 RESID 170 (K): N 121.676 121.676 119.977 1.699 RESID 170 (K): HA 3.978 3.978 4.129 -0.151 RESID 170 (K): C 176.219 176.219 178.907 -2.688 RESID 170 (K): CA 59.695 59.695 59.314 0.381 RESID 170 (K): CB 31.871 31.871 31.949 -0.078 RESID 170 (K): H 8.295 8.295 7.110 1.185 RESID 171 (T): N 116.791 116.791 115.273 1.518 RESID 171 (T): HA 3.951 3.951 4.160 -0.209 RESID 171 (T): C 179.096 179.096 175.571 3.525 RESID 171 (T): CA 66.432 66.432 65.517 0.915 RESID 171 (T): CB 67.896 67.896 68.895 -0.999 RESID 171 (T): H 7.607 7.607 7.638 -0.031 RESID 172 (L): N 122.768 122.768 120.474 2.294 RESID 172 (L): HA 3.820 3.820 4.365 -0.545 RESID 172 (L): C 176.913 176.913 177.705 -0.792 RESID 172 (L): CA 57.352 57.352 57.284 0.068 RESID 172 (L): CB 41.537 41.537 42.291 -0.754 RESID 172 (L): H 7.874 7.874 7.470 0.404 RESID 173 (R): N 116.663 116.663 118.265 -1.602 RESID 173 (R): HA 4.135 4.135 4.209 -0.074 RESID 173 (R): C 178.055 178.055 178.181 -0.126 RESID 173 (R): CA 57.645 57.645 57.232 0.413 RESID 173 (R): CB 29.235 29.235 29.459 -0.224 RESID 173 (R): H 7.899 7.899 8.009 -0.110 RESID 174 (A): N 121.051 121.051 121.815 -0.764 RESID 174 (A): HA 4.210 4.210 4.097 0.113 RESID 174 (A): C 175.648 175.648 178.068 -2.420 RESID 174 (A): CA 52.959 52.959 54.080 -1.121 RESID 174 (A): CB 17.520 17.520 18.170 -0.650 RESID 174 (A): H 7.520 7.520 7.644 -0.124 RESID 175 (E): N 117.846 117.846 118.058 -0.212 RESID 175 (E): HA 4.239 4.239 4.242 -0.003 RESID 175 (E): C 176.765 176.765 176.468 0.297 RESID 175 (E): CA 55.888 55.888 55.816 0.072 RESID 175 (E): CB 29.082 29.082 30.076 -0.994 RESID 175 (E): H 7.782 7.782 8.193 -0.411 RESID 176 (Q): N 118.239 118.239 120.571 -2.332 RESID 176 (Q): HA 4.163 4.163 4.265 -0.102 RESID 176 (Q): C 178.551 178.551 174.490 4.061 RESID 176 (Q): CA 55.595 55.595 55.743 -0.148 RESID 176 (Q): CB 27.982 27.982 27.731 0.251 RESID 176 (Q): H 8.089 8.089 8.459 -0.370 RESID 177 (A): N 122.768 122.768 128.499 -5.731 RESID 177 (A): HA 4.285 4.285 4.654 -0.369 RESID 177 (A): C 176.616 176.616 176.073 0.543 RESID 177 (A): CA 53.720 53.720 52.527 1.193 RESID 177 (A): CB 17.944 17.944 20.522 -2.578 RESID 177 (A): H 7.859 7.859 7.966 -0.107 RESID 178 (S): N 114.490 114.490 116.907 -2.417 RESID 178 (S): HA 4.356 4.356 4.651 -0.295 RESID 178 (S): C 174.706 174.706 174.771 -0.065 RESID 178 (S): CA 57.645 57.645 58.416 -0.770 RESID 178 (S): CB 63.796 63.796 63.087 0.709 RESID 178 (S): H 8.086 8.086 8.641 -0.555 RESID 179 (Q): N 120.739 120.739 121.074 -0.335 RESID 179 (Q): HA 4.135 4.135 4.495 -0.360 RESID 179 (Q): C 177.286 177.286 175.639 1.647 RESID 179 (Q): CA 56.474 56.474 55.712 0.762 RESID 179 (Q): CB 28.064 28.064 29.238 -1.174 RESID 179 (Q): H 8.469 8.469 8.135 0.334 RESID 180 (E): N 118.864 118.864 120.913 -2.049 RESID 180 (E): HA 4.199 4.199 4.483 -0.284 RESID 180 (E): C 177.583 177.583 175.186 2.397 RESID 180 (E): CA 57.059 57.059 56.574 0.485 RESID 180 (E): CB 28.650 28.650 30.331 -1.681 RESID 180 (E): H 8.387 8.387 8.236 0.151 RESID 181 (V): N 120.114 120.114 122.124 -2.010 RESID 181 (V): HA 3.917 3.917 4.309 -0.392 RESID 181 (V): C 178.228 178.228 176.653 1.575 RESID 181 (V): CA 62.917 62.917 63.050 -0.133 RESID 181 (V): CB 31.647 31.647 32.857 -1.210 RESID 181 (V): H 7.685 7.685 8.109 -0.424 RESID 182 (K): N 118.552 118.552 121.000 -2.448 RESID 182 (K): HA 4.129 4.129 4.140 -0.011 RESID 182 (K): C 177.930 177.930 177.604 0.326 RESID 182 (K): CA 56.766 56.766 58.503 -1.737 RESID 182 (K): CB 31.579 31.579 31.604 -0.025 RESID 182 (K): H 8.447 8.447 8.424 0.023 RESID 183 (N): N 118.864 118.864 115.724 3.140 RESID 183 (N): HA 4.670 4.670 4.470 0.200 RESID 183 (N): C 178.327 178.327 175.161 3.166 RESID 183 (N): CA 53.545 53.545 55.617 -2.072 RESID 183 (N): CB 37.729 37.729 38.541 -0.812 RESID 183 (N): H 8.464 8.464 8.262 0.202 RESID 184 (A): N 122.301 122.301 117.157 5.144 RESID 184 (A): HA 4.187 4.187 4.534 -0.347 RESID 184 (A): C 175.896 175.896 177.217 -1.321 RESID 184 (A): CA 52.666 52.666 52.869 -0.203 RESID 184 (A): CB 17.520 17.520 19.266 -1.746 RESID 184 (A): H 8.087 8.087 7.495 0.592 RESID 185 (A): N 121.989 121.989 124.692 -2.703 RESID 185 (A): HA 4.295 4.295 4.007 0.288 RESID 185 (A): C 176.070 176.070 179.348 -3.278 RESID 185 (A): CA 52.959 52.959 55.872 -2.913 RESID 185 (A): CB 17.227 17.227 18.046 -0.819 RESID 185 (A): H 8.254 8.254 8.256 -0.002 RESID 186 (T): N 114.177 114.177 114.854 -0.677 RESID 186 (T): HA 3.932 3.932 4.073 -0.141 RESID 186 (T): C 180.064 180.064 177.220 2.844 RESID 186 (T): CA 64.246 64.246 67.125 -2.879 RESID 186 (T): CB 68.482 68.482 68.356 0.126 RESID 186 (T): H 8.093 8.093 8.334 -0.241 RESID 187 (E): N 118.864 118.864 121.325 -2.461 RESID 187 (E): HA 4.037 4.037 4.006 0.031 RESID 187 (E): C 177.831 177.831 178.993 -1.162 RESID 187 (E): CA 58.524 58.524 60.062 -1.538 RESID 187 (E): CB 28.064 28.064 29.040 -0.976 RESID 187 (E): H 8.398 8.398 8.524 -0.126 RESID 188 (T): N 111.677 111.677 116.757 -5.080 RESID 188 (T): HA 3.956 3.956 4.087 -0.131 RESID 188 (T): C 176.268 176.268 176.780 -0.512 RESID 188 (T): CA 64.381 64.381 66.770 -2.389 RESID 188 (T): CB 68.482 68.482 68.806 -0.324 RESID 188 (T): H 7.636 7.636 8.647 -1.011 RESID 189 (L): N 122.301 122.301 123.278 -0.977 RESID 189 (L): HA 4.105 4.105 4.104 0.001 RESID 189 (L): C 177.261 177.261 179.088 -1.827 RESID 189 (L): CA 56.766 56.766 58.827 -2.061 RESID 189 (L): CB 41.829 41.829 42.148 -0.319 RESID 189 (L): H 7.878 7.878 8.711 -0.833 RESID 190 (L): N 119.489 119.489 119.936 -0.447 RESID 190 (L): HA 3.521 3.521 3.218 0.303 RESID 190 (L): C 177.583 177.583 178.667 -1.084 RESID 190 (L): CA 57.220 57.220 57.402 -0.182 RESID 190 (L): CB 41.392 41.392 41.488 -0.096 RESID 190 (L): H 7.512 7.512 8.319 -0.807 RESID 191 (V): N 116.364 116.364 118.296 -1.932 RESID 191 (V): HA 3.604 3.604 3.663 -0.059 RESID 191 (V): C 177.286 177.286 178.057 -0.771 RESID 191 (V): CA 66.013 66.013 66.201 -0.188 RESID 191 (V): CB 31.286 31.286 31.381 -0.095 RESID 191 (V): H 7.480 7.480 8.399 -0.919 RESID 192 (Q): N 116.403 116.403 117.773 -1.370 RESID 192 (Q): HA 3.831 3.831 4.177 -0.346 RESID 192 (Q): C 177.534 177.534 177.594 -0.060 RESID 192 (Q): CA 58.974 58.974 57.971 1.004 RESID 192 (Q): CB 30.857 30.857 29.042 1.815 RESID 192 (Q): H 7.765 7.765 8.181 -0.416 RESID 193 (N): N 115.115 115.115 117.717 -2.602 RESID 193 (N): HA 4.827 4.827 4.682 0.145 RESID 193 (N): C 181.379 181.379 175.358 6.021 RESID 193 (N): CA 52.080 52.080 54.726 -2.646 RESID 193 (N): CB 37.729 37.729 39.044 -1.315 RESID 193 (N): H 7.768 7.768 8.289 -0.521 RESID 194 (A): N 124.176 124.176 121.273 2.903 RESID 194 (A): HA 4.270 4.270 4.307 -0.037 RESID 194 (A): C 175.648 175.648 175.902 -0.254 RESID 194 (A): CA 51.202 51.202 51.187 0.015 RESID 194 (A): CB 18.556 18.556 20.307 -1.751 RESID 194 (A): H 7.217 7.217 7.605 -0.388 RESID 195 (N): N 119.177 119.177 115.865 3.312 RESID 195 (N): HA 4.534 4.534 4.712 -0.178 RESID 195 (N): CA 50.909 50.909 51.948 -1.039 RESID 195 (N): CB 34.800 34.800 37.631 -2.831 RESID 195 (N): H 8.992 8.992 8.187 0.805 RESID 196 (P): HA 4.269 4.269 4.212 0.057 RESID 196 (P): C 178.824 178.824 177.696 1.128 RESID 196 (P): CA 65.553 65.553 65.039 0.514 RESID 196 (P): CB 31.579 31.579 31.784 -0.205 RESID 197 (D): N 114.802 114.802 120.593 -5.791 RESID 197 (D): HA 4.292 4.292 4.316 -0.024 RESID 197 (D): C 179.022 179.022 178.051 0.971 RESID 197 (D): CA 56.307 56.307 57.897 -1.590 RESID 197 (D): CB 40.806 40.806 39.831 0.975 RESID 197 (D): H 7.623 7.623 8.217 -0.594 RESID 198 (C): N 115.739 115.739 118.501 -2.762 RESID 198 (C): HA 4.243 4.243 4.024 0.219 RESID 198 (C): C 176.343 176.343 175.955 0.388 RESID 198 (C): CA 62.917 62.917 61.132 1.785 RESID 198 (C): CB 27.323 27.323 27.281 0.042 RESID 198 (C): H 8.469 8.469 8.148 0.321 RESID 199 (K): N 121.051 121.051 120.752 0.299 RESID 199 (K): HA 4.202 4.202 3.896 0.306 RESID 199 (K): C 176.616 176.616 178.687 -2.071 RESID 199 (K): CA 59.560 59.560 59.793 -0.233 RESID 199 (K): CB 31.579 31.579 31.914 -0.335 RESID 199 (K): H 9.401 9.401 7.827 1.574 RESID 200 (T): N 112.302 112.302 115.912 -3.610 RESID 200 (T): HA 3.728 3.728 4.000 -0.272 RESID 200 (T): C 176.318 176.318 177.024 -0.706 RESID 200 (T): CA 66.139 66.139 66.938 -0.799 RESID 200 (T): CB 68.189 68.189 68.621 -0.431 RESID 200 (T): H 7.512 7.512 7.739 -0.227 RESID 201 (I): N 121.676 121.676 121.357 0.319 RESID 201 (I): HA 3.587 3.587 3.726 -0.139 RESID 201 (I): C 177.261 177.261 177.856 -0.595 RESID 201 (I): CA 64.246 64.246 64.816 -0.570 RESID 201 (I): CB 37.143 37.143 37.874 -0.731 RESID 201 (I): H 6.704 6.704 7.313 -0.609 RESID 202 (L): N 118.239 118.239 120.687 -2.448 RESID 202 (L): HA 3.682 3.682 3.940 -0.258 RESID 202 (L): C 178.228 178.228 178.366 -0.138 RESID 202 (L): CA 56.766 56.766 58.099 -1.333 RESID 202 (L): CB 41.829 41.829 41.191 0.638 RESID 202 (L): H 8.421 8.421 8.272 0.149 RESID 203 (K): N 118.425 118.425 118.659 -0.234 RESID 203 (K): HA 3.936 3.936 4.002 -0.066 RESID 203 (K): C 178.253 178.253 178.717 -0.464 RESID 203 (K): CA 58.231 58.231 59.162 -0.931 RESID 203 (K): CB 30.993 30.993 32.060 -1.067 RESID 203 (K): H 8.403 8.403 8.167 0.236 RESID 204 (A): N 119.177 119.177 121.437 -2.260 RESID 204 (A): HA 4.181 4.181 4.278 -0.097 RESID 204 (A): C 178.699 178.699 178.928 -0.229 RESID 204 (A): CA 53.116 53.116 53.633 -0.516 RESID 204 (A): CB 17.227 17.227 18.598 -1.371 RESID 204 (A): H 7.061 7.061 7.398 -0.337 RESID 205 (L): N 117.302 117.302 119.413 -2.111 RESID 205 (L): HA 4.094 4.094 4.145 -0.051 RESID 205 (L): C 178.303 178.303 177.175 1.128 RESID 205 (L): CA 56.045 56.045 55.580 0.465 RESID 205 (L): CB 41.392 41.392 42.680 -1.288 RESID 205 (L): H 7.329 7.329 7.602 -0.273 RESID 206 (G): N 103.866 103.866 106.467 -2.601 RESID 206 (G): CA 43.880 43.880 44.056 -0.175 RESID 206 (G): H 7.355 7.355 7.500 -0.145 RESID 207 (P): HA 4.451 4.451 4.461 -0.010 RESID 207 (P): C 178.055 178.055 177.533 0.522 RESID 207 (P): CA 62.917 62.917 62.805 0.112 RESID 207 (P): CB 30.700 30.700 32.111 -1.411 RESID 208 (G): N 109.178 109.178 106.931 2.247 RESID 208 (G): CA 44.758 44.758 45.347 -0.589 RESID 208 (G): H 8.684 8.684 8.582 0.102 RESID 209 (A): N 122.926 122.926 122.767 0.159 RESID 209 (A): HA 4.337 4.337 4.241 0.096 RESID 209 (A): C 177.608 177.608 176.812 0.796 RESID 209 (A): CA 52.531 52.531 52.401 0.130 RESID 209 (A): CB 17.970 17.970 19.712 -1.742 RESID 209 (A): H 7.053 7.053 7.735 -0.682 RESID 210 (T): N 112.615 112.615 114.490 -1.875 RESID 210 (T): HA 4.356 4.356 4.469 -0.113 RESID 210 (T): C 174.904 174.904 175.843 -0.939 RESID 210 (T): CA 59.560 59.560 60.415 -0.855 RESID 210 (T): CB 70.703 70.703 71.074 -0.371 RESID 210 (T): H 8.467 8.467 7.747 0.720 RESID 211 (L): N 121.989 121.989 122.422 -0.433 RESID 211 (L): HA 4.262 4.262 3.930 0.332 RESID 211 (L): C 179.002 179.002 178.586 0.416 RESID 211 (L): CA 57.352 57.352 59.233 -1.881 RESID 211 (L): CB 40.072 40.072 41.765 -1.693 RESID 211 (L): H 8.837 8.837 8.746 0.091 RESID 212 (E): N 117.011 117.011 117.012 -0.001 RESID 212 (E): HA 3.943 3.943 3.990 -0.047 RESID 212 (E): C 181.230 181.230 178.500 2.730 RESID 212 (E): CA 59.695 59.695 59.421 0.274 RESID 212 (E): CB 28.357 28.357 28.683 -0.326 RESID 212 (E): H 8.505 8.505 8.616 -0.111 RESID 213 (E): N 120.427 120.427 119.490 0.937 RESID 213 (E): HA 3.874 3.874 4.039 -0.165 RESID 213 (E): C 180.014 180.014 178.999 1.015 RESID 213 (E): CA 58.524 58.524 59.204 -0.680 RESID 213 (E): CB 29.384 29.384 29.661 -0.277 RESID 213 (E): H 7.690 7.690 7.827 -0.137 RESID 214 (M): N 118.552 118.552 118.967 -0.415 RESID 214 (M): HA 4.019 4.019 4.057 -0.038 RESID 214 (M): C 177.335 177.335 178.641 -1.306 RESID 214 (M): CA 59.695 59.695 59.685 0.010 RESID 214 (M): CB 32.164 32.164 32.577 -0.413 RESID 214 (M): H 8.446 8.446 8.579 -0.134 RESID 215 (M): N 116.364 116.364 119.114 -2.750 RESID 215 (M): HA 4.119 4.119 4.259 -0.140 RESID 215 (M): C 174.284 174.284 178.129 -3.845 RESID 215 (M): CA 58.524 58.524 58.638 -0.114 RESID 215 (M): CB 31.871 31.871 31.948 -0.076 RESID 215 (M): H 8.514 8.514 8.319 0.195 RESID 216 (T): N 116.052 116.052 116.229 -0.177 RESID 216 (T): HA 3.788 3.788 3.901 -0.113 RESID 216 (T): C 176.616 176.616 176.496 0.120 RESID 216 (T): CA 65.553 65.553 67.169 -1.616 RESID 216 (T): CB 67.896 67.896 68.712 -0.816 RESID 216 (T): H 8.255 8.255 7.742 0.513 RESID 217 (A): N 122.301 122.301 123.728 -1.427 RESID 217 (A): HA 4.229 4.229 4.132 0.097 RESID 217 (A): C 180.064 180.064 179.282 0.782 RESID 217 (A): CA 54.289 54.289 55.092 -0.803 RESID 217 (A): CB 18.106 18.106 18.142 -0.036 RESID 217 (A): H 7.874 7.874 8.276 -0.402 RESID 218 (C): N 110.115 110.115 117.603 -7.488 RESID 218 (C): HA 4.302 4.302 4.076 0.226 RESID 218 (C): C 175.400 175.400 177.099 -1.699 RESID 218 (C): CA 59.565 59.565 62.401 -2.836 RESID 218 (C): CB 27.949 27.949 27.029 0.920 RESID 218 (C): H 7.271 7.271 7.995 -0.725 RESID 219 (Q): N 121.364 121.364 118.755 2.609 RESID 219 (Q): HA 4.186 4.186 4.303 -0.117 RESID 219 (Q): C 176.442 176.442 177.439 -0.997 RESID 219 (Q): CA 57.803 57.803 57.931 -0.128 RESID 219 (Q): CB 27.920 27.920 28.834 -0.914 RESID 219 (Q): H 7.425 7.425 7.985 -0.560 RESID 220 (G): N 109.490 109.490 107.623 1.867 RESID 220 (G): C 177.355 177.355 174.287 3.068 RESID 220 (G): CA 44.465 44.465 44.697 -0.232 RESID 220 (G): H 8.597 8.597 7.837 0.760 RESID 221 (V): N 120.114 120.114 119.621 0.493 RESID 221 (V): HA 3.888 3.888 3.589 0.299 RESID 221 (V): C 176.938 176.938 176.084 0.854 RESID 221 (V): CA 62.624 62.624 64.105 -1.481 RESID 221 (V): CB 30.407 30.407 32.081 -1.674 RESID 221 (V): H 7.284 7.284 7.395 -0.111 RESID 222 (G): N 115.427 115.427 114.741 0.686 RESID 222 (G): C 174.036 174.036 174.053 -0.017 RESID 222 (G): CA 44.173 44.173 44.521 -0.348 RESID 222 (G): H 8.665 8.665 8.639 0.026 RESID 223 (G): N 107.928 107.928 108.631 -0.703 RESID 223 (G): CA 43.158 43.158 44.691 -1.533 RESID 223 (G): H 7.913 7.913 7.783 0.130 RESID 224 (P): HA 4.418 4.418 4.430 -0.012 RESID 224 (P): C 177.806 177.806 178.162 -0.356 RESID 224 (P): CA 62.624 62.624 63.222 -0.598 RESID 224 (P): CB 30.441 30.441 32.230 -1.789 RESID 225 (G): N 108.553 108.553 107.974 0.579 RESID 225 (G): C 173.962 173.962 173.948 0.014 RESID 225 (G): CA 44.758 44.758 45.306 -0.548 RESID 225 (G): H 8.449 8.449 8.499 -0.050 RESID 226 (H): N 118.239 118.239 119.295 -1.056 RESID 226 (H): HA 4.584 4.584 4.664 -0.080 RESID 226 (H): C 174.433 174.433 175.511 -1.078 RESID 226 (H): CA 55.302 55.302 56.008 -0.706 RESID 226 (H): CB 29.100 29.100 30.750 -1.650 RESID 226 (H): H 8.156 8.156 8.120 0.036 RESID 227 (K): N 121.676 121.676 123.880 -2.204 RESID 227 (K): HA 4.290 4.290 4.262 0.028 RESID 227 (K): C 175.896 175.896 176.108 -0.212 RESID 227 (K): CA 55.595 55.595 55.857 -0.262 RESID 227 (K): CB 30.407 30.407 32.829 -2.422 RESID 227 (K): H 8.313 8.313 8.116 0.197 RESID 228 (A): N 124.801 124.801 123.463 1.338 RESID 228 (A): HA 4.229 4.229 4.283 -0.054 RESID 228 (A): C 177.509 177.509 178.015 -0.506 RESID 228 (A): CA 51.202 51.202 52.289 -1.087 RESID 228 (A): CB 17.813 17.813 19.189 -1.376 RESID 228 (A): H 8.283 8.283 8.216 0.067 RESID 229 (R): N 120.427 120.427 123.712 -3.285 RESID 229 (R): HA 4.326 4.326 4.221 0.105 RESID 229 (R): C 176.045 176.045 174.955 1.090 RESID 229 (R): CA 55.302 55.302 56.580 -1.278 RESID 229 (R): CB 28.064 28.064 30.849 -2.785 RESID 229 (R): H 8.328 8.328 8.270 0.058 RESID 230 (V): N 121.051 121.051 119.496 1.555 RESID 230 (V): HA 4.067 4.067 4.291 -0.224 RESID 230 (V): C 173.143 173.143 175.819 -2.676 RESID 230 (V): CA 61.745 61.745 61.530 0.215 RESID 230 (V): CB 31.579 31.579 32.794 -1.215 RESID 230 (V): H 8.043 8.043 8.325 -0.282 N HA C CA CB H RESID 2 (I): -1.236 0.057 0.239 -1.067 -3.650 0.813 RESID 3 (V): 1.134 -0.464 -1.368 0.810 -0.928 0.346 RESID 4 (Q): -4.762 0.052 1.653 0.614 2.909 -0.376 RESID 5 (N): 4.771 0.233 -1.963 -0.211 1.008 0.235 RESID 6 (L): 2.233 0.070 -0.397 -1.459 0.613 -0.059 RESID 7 (Q): -0.544 -0.139 0.044 -0.548 -0.033 -0.662 RESID 8 (G): 1.287 ----- 1.120 0.003 ----- 0.574 RESID 9 (Q): 2.951 -0.275 1.223 1.176 -2.724 0.218 RESID 10 (M): -1.560 -0.422 -1.413 0.139 -1.342 -0.353 RESID 11 (V): 1.074 -0.638 1.237 1.431 -2.296 0.162 RESID 12 (H): 2.930 -0.343 0.087 0.683 -1.819 0.334 RESID 13 (Q): -0.921 0.216 -1.218 -0.775 1.954 0.139 RESID 14 (A): -1.610 0.047 0.292 0.684 -1.868 -0.063 RESID 15 (I): 2.798 0.175 -1.539 -2.011 -0.651 -0.290 RESID 16 (S): 3.594 -0.219 ----- 0.460 -0.874 -0.147 RESID 17 (P): ----- -0.166 0.206 0.147 -0.632 ----- RESID 18 (R): -2.079 0.010 0.643 -1.536 -0.785 -0.854 RESID 19 (T): 4.153 -0.016 0.147 -2.119 0.967 -0.019 RESID 20 (L): -0.626 0.159 -0.568 0.272 -0.534 0.634 RESID 21 (N): -1.376 -0.158 -1.781 -0.809 1.769 -0.007 RESID 22 (A): -1.055 0.011 -0.166 0.292 -0.305 -0.775 RESID 23 (W): 1.779 0.362 -2.980 -1.863 -0.003 -0.168 RESID 24 (V): -0.296 -0.438 0.248 -0.337 1.262 0.655 RESID 25 (K): -4.326 0.014 -0.802 -0.511 -1.627 -0.242 RESID 26 (V): -1.250 -0.005 -0.921 -0.922 -1.111 -0.445 RESID 27 (V): -0.959 -1.109 2.587 -0.491 -1.911 -0.437 RESID 28 (E): 4.821 -0.068 0.250 1.236 -0.668 0.512 RESID 29 (E): -4.018 0.076 1.095 -1.266 1.772 0.079 RESID 30 (K): -2.173 -0.262 1.078 -1.257 -3.005 0.543 RESID 31 (A): 5.824 -0.687 -0.492 -1.404 -3.298 0.294 RESID 32 (F): -6.024 -0.471 0.370 0.817 -1.883 -1.414 RESID 33 (S): -1.267 0.178 ----- -2.622 0.977 -0.724 RESID 34 (P): ----- -0.096 -0.932 -0.374 -0.352 ----- RESID 35 (E): -0.040 -0.021 1.838 1.395 1.329 -0.331 RESID 36 (V): -3.305 -0.074 1.422 0.473 -0.720 0.591 RESID 37 (I): -2.840 0.039 ----- -0.468 6.884 -0.422 RESID 38 (P): ----- 0.095 0.882 -1.566 -1.161 ----- RESID 39 (M): -2.605 0.168 -3.302 -0.612 -0.287 -0.703 RESID 40 (F): 2.699 -0.006 0.703 -0.489 4.114 0.335 RESID 41 (S): -1.265 -0.373 -0.332 0.743 -2.158 0.253 RESID 42 (A): -1.022 -0.247 0.430 1.094 -1.599 -0.438 RESID 43 (L): -1.623 -0.160 -0.658 0.854 -0.292 -0.430 RESID 44 (S): -4.162 -0.393 0.264 1.440 -0.152 -0.549 RESID 45 (E): 1.927 -0.105 1.030 -0.183 -0.847 -0.248 RESID 46 (G): 1.933 ----- 0.176 0.622 ----- 0.909 RESID 47 (A): -4.904 0.412 2.161 -0.076 0.659 -0.394 RESID 48 (T): -5.180 -0.170 ----- 0.993 -3.323 0.483 RESID 49 (P): ----- ----- 0.942 ----- ----- ----- RESID 50 (Q): -0.688 0.022 3.112 1.113 -0.586 -0.087 RESID 51 (D): -2.428 -0.053 -0.110 -0.293 2.230 -0.639 RESID 52 (L): -0.398 0.257 0.316 -1.143 -0.072 0.875 RESID 53 (N): 1.292 0.072 0.206 0.698 -0.635 -0.204 RESID 54 (T): 0.837 0.006 1.748 -0.315 -0.482 0.251 RESID 55 (M): 1.304 0.003 ----- 0.268 0.032 -0.026 RESID 56 (L): 4.029 -0.208 0.124 0.680 -0.970 0.068 RESID 57 (N): -3.284 -0.182 0.011 -0.971 -1.422 0.547 RESID 58 (T): -5.467 -0.266 0.404 1.704 -0.010 -0.739 RESID 59 (V): -2.011 -0.575 -1.254 1.519 -0.006 0.043 RESID 60 (G): 4.337 ----- ----- -0.385 ----- -0.018 RESID 61 (G): -0.758 ----- 0.881 1.107 ----- 0.772 RESID 62 (H): 0.216 -0.238 -0.591 2.007 -0.063 -0.034 RESID 63 (Q): -5.457 0.189 1.422 0.355 0.316 0.210 RESID 64 (A): -0.619 0.071 1.444 0.085 -0.065 0.239 RESID 65 (A): 0.072 0.131 -0.112 -0.120 0.648 0.294 RESID 66 (M): -1.407 0.402 -0.402 -3.914 -2.428 -0.146 RESID 67 (Q): 1.440 0.082 0.806 -0.432 -1.124 0.251 RESID 68 (M): 1.065 0.048 ----- 0.064 -0.902 -0.159 RESID 69 (L): 1.181 -0.092 0.427 -0.061 0.003 0.008 RESID 70 (K): -0.385 0.125 -0.515 -0.319 -0.042 0.260 RESID 71 (E): -0.219 0.009 0.434 -0.447 -1.190 0.166 RESID 72 (T): 1.204 -0.187 -0.083 -0.042 0.513 -0.103 RESID 73 (I): 0.113 0.116 -0.524 -3.441 0.132 -0.184 RESID 74 (N): -2.966 -0.346 0.599 0.059 -0.651 0.242 RESID 75 (E): 2.241 0.071 0.074 -0.365 -0.597 -0.358 RESID 76 (E): 1.338 0.644 -0.002 -0.980 1.661 0.496 RESID 77 (A): 1.284 -0.291 -0.709 -1.133 -1.592 0.423 RESID 78 (A): -3.213 0.265 1.006 -1.346 -0.038 -0.549 RESID 79 (E): 3.775 0.045 -2.376 -0.437 -0.351 -0.281 RESID 80 (W): 0.461 -0.226 1.615 1.063 ----- 0.173 RESID 81 (D): -0.432 -0.139 0.954 -0.426 -0.484 -0.056 RESID 82 (R): 0.641 -0.057 0.189 0.693 0.157 0.091 RESID 83 (L): -1.259 -0.378 -0.879 -0.955 -0.722 -0.234 RESID 84 (H): -0.710 -0.041 ----- -0.012 -2.952 -0.038 RESID 85 (P): ----- 0.187 1.714 0.013 0.200 ----- RESID 86 (V): -3.448 0.060 0.526 -0.152 -0.838 0.610 RESID 87 (H): -3.289 -0.186 0.743 -0.410 -3.595 0.430 RESID 88 (A): -1.310 -0.213 1.499 -0.369 -2.055 0.324 RESID 89 (G): -0.367 ----- ----- -0.556 ----- -0.296 RESID 90 (P): ----- -0.052 -0.237 0.363 -0.342 ----- RESID 91 (I): -1.659 0.092 -0.148 -1.832 0.750 -0.268 RESID 92 (A): -2.785 -0.452 ----- 0.940 -3.872 -0.324 RESID 93 (P): ----- -0.101 0.798 -0.498 -0.413 ----- RESID 94 (G): -2.557 ----- -0.088 0.229 ----- -0.138 RESID 95 (Q): -2.692 -0.002 -0.086 0.180 -1.236 0.002 RESID 96 (M): -2.518 0.059 -0.973 -2.420 1.809 -0.210 RESID 97 (R): -2.652 -0.208 -0.968 -0.851 -1.090 0.004 RESID 98 (E): 4.186 -0.468 ----- -0.327 -1.579 -0.016 RESID 99 (P): ----- -0.219 1.365 -0.634 1.394 ----- RESID 100 (R): 1.689 0.185 ----- -2.707 -5.839 1.566 RESID 101 (G): 6.440 ----- 0.350 1.125 ----- -1.695 RESID 102 (S): 1.039 -0.204 1.621 0.221 -0.438 0.963 RESID 103 (D): 0.598 -0.249 1.632 0.167 -5.683 -0.956 RESID 104 (I): 4.576 -0.796 -3.682 -0.404 1.772 -1.031 RESID 105 (A): -8.506 -2.188 -0.523 -2.686 -2.497 -0.660 RESID 106 (G): -5.603 ----- -1.293 ----- ----- -0.510 RESID 107 (T): -2.812 0.337 1.239 -1.344 -0.310 -0.344 RESID 108 (T): -8.758 0.009 -1.115 -0.870 -0.639 -1.121 RESID 109 (S): -7.415 0.563 -0.448 -5.016 2.050 -0.857 RESID 110 (T): -5.721 -0.052 0.675 -1.803 -1.479 0.364 RESID 111 (L): -3.350 0.107 -0.801 -1.105 -0.757 -0.160 RESID 112 (Q): -3.519 -0.038 1.356 0.634 0.362 -0.751 RESID 113 (E): -1.252 -0.659 -1.823 ----- ----- -0.741 RESID 114 (Q): -3.028 0.196 0.248 -0.786 0.900 -0.586 RESID 115 (I): -1.954 0.146 1.266 -2.284 0.296 0.210 RESID 116 (G): 12.053 ----- 1.335 1.681 ----- 0.080 RESID 117 (W): 0.440 -0.029 -0.215 4.449 -3.042 0.521 RESID 118 (M): -2.914 -0.141 -0.355 0.636 -2.901 0.257 RESID 119 (T): -8.844 0.327 -1.023 -2.593 0.788 -0.148 RESID 120 (H): 4.424 -0.489 -1.756 2.173 ----- -0.592 RESID 121 (N): 1.651 -0.064 ----- -2.234 0.461 -1.009 RESID 122 (P): ----- ----- ----- ----- 1.875 ----- RESID 123 (P): ----- 0.070 0.414 0.257 0.249 ----- RESID 124 (I): -2.898 -0.291 ----- 1.259 0.539 0.655 RESID 125 (P): ----- -0.154 -0.869 -0.437 2.335 ----- RESID 126 (V): -4.995 -0.511 -0.434 0.319 -1.969 0.724 RESID 127 (G): -1.285 ----- ----- -0.156 ----- -0.495 RESID 128 (E): 0.462 0.116 1.326 -0.321 0.124 -1.095 RESID 129 (I): 5.245 -0.068 -1.094 2.103 2.159 1.031 RESID 130 (Y): -5.917 -0.445 1.238 ----- ----- 0.182 RESID 131 (K): -2.153 -0.243 -1.178 0.980 0.291 -0.973 RESID 132 (R): -3.257 0.128 ----- -0.908 -1.117 -0.115 RESID 133 (W): 2.469 0.148 -0.668 0.440 -0.943 0.212 RESID 134 (I): 0.416 0.052 -0.027 0.194 0.831 -0.222 RESID 135 (I): 1.455 -0.257 0.185 1.572 1.703 0.413 RESID 136 (L): 0.725 0.328 1.470 0.124 -0.260 -0.007 RESID 137 (G): 1.339 ----- -0.525 -2.282 ----- -0.138 RESID 138 (L): -0.893 0.208 -0.392 0.921 -0.111 1.534 RESID 139 (N): -1.117 0.065 0.068 1.095 -0.112 0.209 RESID 140 (K): -0.976 0.092 -1.450 0.896 0.242 -0.009 RESID 141 (I): 0.119 0.208 0.251 0.640 0.024 -0.566 RESID 142 (V): -0.421 1.068 0.994 -0.982 -0.192 0.570 RESID 143 (R): -0.702 0.018 0.729 0.060 ----- -0.109 RESID 144 (M): 0.851 0.126 0.191 -1.521 -0.592 0.434 RESID 145 (Y): 6.940 -0.151 0.201 2.411 -0.287 1.181 RESID 146 (S): 1.563 -0.215 ----- 0.906 0.003 0.267 RESID 147 (P): ----- -0.363 0.001 -2.168 -0.954 ----- RESID 148 (T): 4.555 -0.280 -0.709 -0.902 -0.649 -0.284 RESID 149 (S): -0.226 0.078 2.149 -2.364 0.985 -0.149 RESID 150 (I): 0.827 0.346 0.472 -3.194 2.983 -0.464 RESID 151 (L): 1.110 -0.410 0.656 0.050 -0.627 -0.216 RESID 152 (D): -2.242 0.090 -1.017 -2.836 -1.266 -0.378 RESID 153 (I): -0.086 -0.141 -0.926 -1.269 -2.594 -0.027 RESID 154 (R): -0.932 -0.213 0.009 -0.410 -2.123 0.267 RESID 155 (Q): 5.359 0.107 1.658 -0.752 -2.938 -0.375 RESID 156 (G): 7.866 ----- ----- 1.656 ----- 1.421 RESID 157 (P): ----- -0.015 1.028 0.399 -1.455 ----- RESID 158 (K): -2.739 -0.118 0.256 -1.421 -1.339 0.395 RESID 159 (E): 5.214 -0.004 ----- 0.779 0.733 -0.817 RESID 160 (P): ----- -0.029 0.772 ----- ----- ----- RESID 161 (F): -0.282 -0.171 -0.598 1.745 -0.950 0.503 RESID 162 (R): -5.409 -0.286 -1.028 0.234 0.528 0.401 RESID 163 (D): 1.547 -0.211 -0.041 -0.381 -0.719 -1.717 RESID 164 (Y): 2.512 0.305 0.470 -4.178 -1.063 -0.291 RESID 165 (V): 1.570 -0.423 0.899 0.579 -0.365 -0.077 RESID 166 (D): -2.167 0.485 -1.875 -0.258 -0.436 -0.050 RESID 167 (R): 1.519 0.148 -2.099 2.281 0.547 0.350 RESID 168 (F): 1.286 -0.089 0.406 -0.499 -1.932 1.504 RESID 169 (Y): 0.318 -0.152 -1.876 2.333 -0.542 0.767 RESID 170 (K): 1.699 -0.151 -2.688 0.381 -0.078 1.185 RESID 171 (T): 1.518 -0.209 3.525 0.915 -0.999 -0.031 RESID 172 (L): 2.294 -0.545 -0.792 0.068 -0.754 0.404 RESID 173 (R): -1.602 -0.074 -0.126 0.413 -0.224 -0.110 RESID 174 (A): -0.764 0.113 -2.420 -1.121 -0.650 -0.124 RESID 175 (E): -0.212 -0.003 0.297 0.072 -0.994 -0.411 RESID 176 (Q): -2.332 -0.102 4.061 -0.148 0.251 -0.370 RESID 177 (A): -5.731 -0.369 0.543 1.193 -2.578 -0.107 RESID 178 (S): -2.417 -0.295 -0.065 -0.770 0.709 -0.555 RESID 179 (Q): -0.335 -0.360 1.647 0.762 -1.174 0.334 RESID 180 (E): -2.049 -0.284 2.397 0.485 -1.681 0.151 RESID 181 (V): -2.010 -0.392 1.575 -0.133 -1.210 -0.424 RESID 182 (K): -2.448 -0.011 0.326 -1.737 -0.025 0.023 RESID 183 (N): 3.140 0.200 3.166 -2.072 -0.812 0.202 RESID 184 (A): 5.144 -0.347 -1.321 -0.203 -1.746 0.592 RESID 185 (A): -2.703 0.288 -3.278 -2.913 -0.819 -0.002 RESID 186 (T): -0.677 -0.141 2.844 -2.879 0.126 -0.241 RESID 187 (E): -2.461 0.031 -1.162 -1.538 -0.976 -0.126 RESID 188 (T): -5.080 -0.131 -0.512 -2.389 -0.324 -1.011 RESID 189 (L): -0.977 0.001 -1.827 -2.061 -0.319 -0.833 RESID 190 (L): -0.447 0.303 -1.084 -0.182 -0.096 -0.807 RESID 191 (V): -1.932 -0.059 -0.771 -0.188 -0.095 -0.919 RESID 192 (Q): -1.370 -0.346 -0.060 1.004 1.815 -0.416 RESID 193 (N): -2.602 0.145 6.021 -2.646 -1.315 -0.521 RESID 194 (A): 2.903 -0.037 -0.254 0.015 -1.751 -0.388 RESID 195 (N): 3.312 -0.178 ----- -1.039 -2.831 0.805 RESID 196 (P): ----- 0.057 1.128 0.514 -0.205 ----- RESID 197 (D): -5.791 -0.024 0.971 -1.590 0.975 -0.594 RESID 198 (C): -2.762 0.219 0.388 1.785 0.042 0.321 RESID 199 (K): 0.299 0.306 -2.071 -0.233 -0.335 1.574 RESID 200 (T): -3.610 -0.272 -0.706 -0.799 -0.431 -0.227 RESID 201 (I): 0.319 -0.139 -0.595 -0.570 -0.731 -0.609 RESID 202 (L): -2.448 -0.258 -0.138 -1.333 0.638 0.149 RESID 203 (K): -0.234 -0.066 -0.464 -0.931 -1.067 0.236 RESID 204 (A): -2.260 -0.097 -0.229 -0.516 -1.371 -0.337 RESID 205 (L): -2.111 -0.051 1.128 0.465 -1.288 -0.273 RESID 206 (G): -2.601 ----- ----- -0.175 ----- -0.145 RESID 207 (P): ----- -0.010 0.522 0.112 -1.411 ----- RESID 208 (G): 2.247 ----- ----- -0.589 ----- 0.102 RESID 209 (A): 0.159 0.096 0.796 0.130 -1.742 -0.682 RESID 210 (T): -1.875 -0.113 -0.939 -0.855 -0.371 0.720 RESID 211 (L): -0.433 0.332 0.416 -1.881 -1.693 0.091 RESID 212 (E): -0.001 -0.047 2.730 0.274 -0.326 -0.111 RESID 213 (E): 0.937 -0.165 1.015 -0.680 -0.277 -0.137 RESID 214 (M): -0.415 -0.038 -1.306 0.010 -0.413 -0.134 RESID 215 (M): -2.750 -0.140 -3.845 -0.114 -0.076 0.195 RESID 216 (T): -0.177 -0.113 0.120 -1.616 -0.816 0.513 RESID 217 (A): -1.427 0.097 0.782 -0.803 -0.036 -0.402 RESID 218 (C): -7.488 0.226 -1.699 -2.836 0.920 -0.725 RESID 219 (Q): 2.609 -0.117 -0.997 -0.128 -0.914 -0.560 RESID 220 (G): 1.867 ----- 3.068 -0.232 ----- 0.760 RESID 221 (V): 0.493 0.299 0.854 -1.481 -1.674 -0.111 RESID 222 (G): 0.686 ----- -0.017 -0.348 ----- 0.026 RESID 223 (G): -0.703 ----- ----- -1.533 ----- 0.130 RESID 224 (P): ----- -0.012 -0.356 -0.598 -1.789 ----- RESID 225 (G): 0.579 ----- 0.014 -0.548 ----- -0.050 RESID 226 (H): -1.056 -0.080 -1.078 -0.706 -1.650 0.036 RESID 227 (K): -2.204 0.028 -0.212 -0.262 -2.422 0.197 RESID 228 (A): 1.338 -0.054 -0.506 -1.087 -1.376 0.067 RESID 229 (R): -3.285 0.105 1.090 -1.278 -2.785 0.058 RESID 230 (V): 1.555 -0.224 -2.676 0.215 -1.215 -0.282 DATA CS_STAT_INFO N RMS: 3.084 ppm Count: 212 Average Difference: 0.490 +/- 3.052 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 246 Average Difference: 0.041 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.377 ppm Count: 206 Average Difference: -0.065 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 224 Average Difference: 0.331 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.584 ppm Count: 205 Average Difference: 0.521 +/- 1.499 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 212 Average Difference: 0.035 +/- 0.552 ppm