For BMRB entry 18681: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 125.756 0.138 RESID 2 (A): HA 4.192 4.192 4.324 -0.132 RESID 2 (A): CA 52.096 52.096 52.108 -0.012 RESID 2 (A): CB 19.072 19.072 19.378 -0.306 RESID 2 (A): H 8.413 8.413 8.142 0.271 RESID 3 (A): N 123.543 123.543 125.077 -1.534 RESID 3 (A): HA 4.226 4.226 4.701 -0.475 RESID 3 (A): CA 51.943 51.943 51.787 0.156 RESID 3 (A): CB 18.992 18.992 20.744 -1.752 RESID 3 (A): H 8.233 8.233 8.213 0.020 RESID 4 (L): N 121.641 121.641 121.657 -0.016 RESID 4 (L): HA 4.284 4.284 4.690 -0.406 RESID 4 (L): CA 53.885 53.885 53.791 0.094 RESID 4 (L): CB 42.307 42.307 43.794 -1.487 RESID 4 (L): H 8.114 8.114 8.490 -0.376 RESID 5 (A): N 128.329 128.329 124.944 3.385 RESID 5 (A): HA 4.453 4.453 4.338 0.115 RESID 5 (A): CA 50.164 50.164 50.984 -0.820 RESID 5 (A): CB 17.687 17.687 18.174 -0.487 RESID 5 (A): H 8.623 8.623 8.224 0.399 RESID 6 (P): HA 4.274 4.274 4.339 -0.065 RESID 6 (P): CA 62.403 62.403 63.140 -0.737 RESID 6 (P): CB 32.105 32.105 32.228 -0.123 RESID 7 (L): N 122.228 122.228 123.383 -1.155 RESID 7 (L): HA 4.324 4.324 4.677 -0.353 RESID 7 (L): CA 52.914 52.914 51.713 1.201 RESID 7 (L): CB 40.952 40.952 40.676 0.276 RESID 7 (L): H 8.264 8.264 8.225 0.039 RESID 8 (P): HA 4.745 4.745 4.622 0.123 RESID 9 (P): HA 4.200 4.200 4.316 -0.116 RESID 9 (P): CA 62.648 62.648 63.465 -0.817 RESID 9 (P): CB 31.646 31.646 32.390 -0.744 RESID 10 (L): N 125.824 125.824 123.841 1.983 RESID 10 (L): HA 3.742 3.742 4.515 -0.773 RESID 10 (L): CA 53.064 53.064 51.972 1.092 RESID 10 (L): CB 42.980 42.980 43.063 -0.083 RESID 10 (L): H 8.172 8.172 8.176 -0.004 RESID 11 (P): HA 4.175 4.175 4.506 -0.331 RESID 11 (P): CA 62.124 62.124 62.197 -0.073 RESID 11 (P): CB 32.442 32.442 32.628 -0.186 RESID 12 (A): N 128.292 128.292 123.432 4.860 RESID 12 (A): HA 3.920 3.920 4.007 -0.087 RESID 12 (A): CA 55.057 55.057 54.381 0.676 RESID 12 (A): CB 17.918 17.918 18.914 -0.996 RESID 12 (A): H 8.851 8.851 8.471 0.380 RESID 13 (Q): N 115.075 115.075 118.561 -3.486 RESID 13 (Q): HA 4.024 4.024 3.878 0.146 RESID 13 (Q): CA 58.436 58.436 58.119 0.317 RESID 13 (Q): CB 28.058 28.058 28.187 -0.129 RESID 13 (Q): H 9.448 9.448 8.155 1.293 RESID 14 (F): N 116.832 116.832 115.142 1.690 RESID 14 (F): HA 4.865 4.865 4.665 0.200 RESID 14 (F): CA 52.224 52.224 56.270 -4.046 RESID 14 (F): CB 36.841 36.841 37.935 -1.094 RESID 14 (F): H 7.970 7.970 7.485 0.485 RESID 15 (K): N 120.886 120.886 121.417 -0.531 RESID 15 (K): HA 3.852 3.852 3.991 -0.139 RESID 15 (K): CA 60.248 60.248 59.536 0.712 RESID 15 (K): CB 32.137 32.137 32.145 -0.008 RESID 15 (K): H 7.358 7.358 7.521 -0.163 RESID 16 (S): N 111.755 111.755 113.415 -1.660 RESID 16 (S): HA 4.321 4.321 4.324 -0.003 RESID 16 (S): CA 61.099 61.099 60.620 0.478 RESID 16 (S): CB 62.700 62.700 63.133 -0.433 RESID 16 (S): H 8.733 8.733 8.315 0.418 RESID 17 (I): N 113.676 113.676 113.271 0.405 RESID 17 (I): HA 6.002 6.002 4.961 1.041 RESID 17 (I): CA 60.675 60.675 61.069 -0.394 RESID 17 (I): CB 37.907 37.907 37.582 0.325 RESID 17 (I): H 7.692 7.692 7.272 0.420 RESID 18 (Q): N 122.213 122.213 122.723 -0.510 RESID 18 (Q): HA 3.875 3.875 3.993 -0.118 RESID 18 (Q): CA 59.886 59.886 59.748 0.138 RESID 18 (Q): CB 29.027 29.027 28.349 0.678 RESID 18 (Q): H 7.810 7.810 7.672 0.138 RESID 19 (H): N 118.333 118.333 117.882 0.451 RESID 19 (H): HA 4.547 4.547 4.374 0.173 RESID 19 (H): CA 58.358 58.358 59.773 -1.415 RESID 19 (H): CB 30.164 30.164 29.780 0.384 RESID 19 (H): H 9.436 9.436 8.778 0.658 RESID 20 (H): N 124.401 124.401 119.137 5.264 RESID 20 (H): HA 3.958 3.958 4.425 -0.467 RESID 20 (H): CA 62.329 62.329 60.788 1.541 RESID 20 (H): CB 30.170 30.170 29.991 0.179 RESID 20 (H): H 8.456 8.456 7.731 0.725 RESID 21 (L): N 118.826 118.826 118.004 0.822 RESID 21 (L): HA 4.096 4.096 4.178 -0.082 RESID 21 (L): CA 57.730 57.730 58.718 -0.988 RESID 21 (L): CB 41.415 41.415 41.018 0.397 RESID 21 (L): H 8.028 8.028 8.120 -0.092 RESID 22 (R): N 121.674 121.674 119.853 1.821 RESID 22 (R): HA 4.227 4.227 3.996 0.231 RESID 22 (R): CA 59.535 59.535 59.772 -0.237 RESID 22 (R): CB 29.809 29.809 30.079 -0.270 RESID 22 (R): H 8.103 8.103 8.372 -0.269 RESID 23 (T): N 116.419 116.419 115.826 0.593 RESID 23 (T): HA 4.113 4.113 4.044 0.069 RESID 23 (T): CA 67.072 67.072 66.021 1.051 RESID 23 (T): CB 68.245 68.245 68.364 -0.119 RESID 23 (T): H 8.208 8.208 7.768 0.440 RESID 24 (A): N 125.741 125.741 125.475 0.266 RESID 24 (A): HA 3.928 3.928 4.037 -0.109 RESID 24 (A): CA 56.675 56.675 55.381 1.294 RESID 24 (A): CB 19.011 19.011 18.137 0.874 RESID 24 (A): H 8.149 8.149 8.074 0.075 RESID 25 (Q): N 115.916 115.916 117.011 -1.095 RESID 25 (Q): HA 4.375 4.375 4.288 0.087 RESID 25 (Q): CA 58.060 58.060 58.491 -0.431 RESID 25 (Q): CB 28.423 28.423 28.307 0.116 RESID 25 (Q): H 7.785 7.785 8.176 -0.391 RESID 26 (E): N 117.821 117.821 118.706 -0.885 RESID 26 (E): HA 4.089 4.089 4.147 -0.058 RESID 26 (E): CA 58.165 58.165 58.631 -0.466 RESID 26 (E): CB 29.323 29.323 29.682 -0.359 RESID 26 (E): H 8.457 8.457 7.653 0.804 RESID 27 (H): N 115.762 115.762 119.501 -3.739 RESID 27 (H): HA 4.380 4.380 4.321 0.059 RESID 27 (H): CA 59.076 59.076 60.165 -1.089 RESID 27 (H): CB 29.049 29.049 29.523 -0.475 RESID 27 (H): H 7.962 7.962 8.616 -0.654 RESID 28 (D): N 123.640 123.640 118.620 5.020 RESID 28 (D): HA 4.332 4.332 4.425 -0.093 RESID 28 (D): CA 58.935 58.935 56.928 2.006 RESID 28 (D): CB 40.355 40.355 40.446 -0.091 RESID 28 (D): H 7.593 7.593 8.449 -0.856 RESID 29 (K): N 113.398 113.398 116.457 -3.059 RESID 29 (K): HA 4.395 4.395 4.221 0.174 RESID 29 (K): CA 56.654 56.654 57.828 -1.174 RESID 29 (K): CB 32.708 32.708 32.969 -0.261 RESID 29 (K): H 8.013 8.013 7.648 0.365 RESID 30 (R): N 117.542 117.542 118.694 -1.152 RESID 30 (R): HA 4.244 4.244 4.343 -0.099 RESID 30 (R): CA 57.994 57.994 57.797 0.197 RESID 30 (R): CB 32.658 32.658 32.167 0.491 RESID 30 (R): H 7.873 7.873 8.000 -0.127 RESID 31 (D): N 112.265 112.265 117.027 -4.762 RESID 31 (D): HA 4.866 4.866 5.152 -0.286 RESID 31 (D): CA 52.200 52.200 52.427 -0.227 RESID 31 (D): CB 40.932 40.932 44.742 -3.810 RESID 31 (D): H 8.808 8.808 8.577 0.231 RESID 32 (P): HA 4.411 4.411 4.511 -0.100 RESID 32 (P): CA 63.963 63.963 64.928 -0.965 RESID 32 (P): CB 32.908 32.908 32.682 0.226 RESID 33 (V): N 117.414 117.414 120.362 -2.948 RESID 33 (V): HA 3.480 3.480 3.808 -0.328 RESID 33 (V): CA 66.518 66.518 65.921 0.597 RESID 33 (V): CB 31.120 31.120 31.326 -0.206 RESID 33 (V): H 7.656 7.656 8.073 -0.417 RESID 34 (V): N 120.456 120.456 119.529 0.927 RESID 34 (V): HA 3.561 3.561 3.765 -0.204 RESID 34 (V): CA 66.828 66.828 66.984 -0.156 RESID 34 (V): CB 32.442 32.442 30.820 1.621 RESID 34 (V): H 7.234 7.234 8.081 -0.847 RESID 35 (A): N 121.869 121.869 123.021 -1.152 RESID 35 (A): HA 3.909 3.909 3.972 -0.063 RESID 35 (A): CA 56.024 56.024 55.404 0.620 RESID 35 (A): CB 19.264 19.264 18.302 0.962 RESID 35 (A): H 8.096 8.096 7.636 0.460 RESID 36 (Y): N 117.995 117.995 120.673 -2.678 RESID 36 (Y): HA 3.826 3.826 3.938 -0.112 RESID 36 (Y): CA 62.044 62.044 62.619 -0.575 RESID 36 (Y): CB 38.136 38.136 38.377 -0.241 RESID 36 (Y): H 8.271 8.271 8.182 0.089 RESID 37 (Y): N 116.773 116.773 116.721 0.052 RESID 37 (Y): HA 4.046 4.046 4.182 -0.136 RESID 37 (Y): CA 63.831 63.831 62.653 1.178 RESID 37 (Y): CB 37.749 37.749 38.112 -0.363 RESID 37 (Y): H 8.213 8.213 8.024 0.189 RESID 38 (C): N 116.194 116.194 119.478 -3.284 RESID 38 (C): HA 4.370 4.370 4.073 0.297 RESID 38 (C): CA 64.389 64.389 62.398 1.991 RESID 38 (C): CB 27.945 27.945 26.821 1.124 RESID 38 (C): H 8.695 8.695 8.659 0.036 RESID 39 (R): N 117.023 117.023 118.964 -1.941 RESID 39 (R): HA 3.804 3.804 3.948 -0.144 RESID 39 (R): CA 60.198 60.198 59.524 0.674 RESID 39 (R): H 7.005 7.005 8.532 -1.527 RESID 40 (L): N 123.317 123.317 121.050 2.267 RESID 40 (L): HA 3.813 3.813 3.845 -0.032 RESID 40 (L): CA 58.181 58.181 57.865 0.316 RESID 40 (L): CB 42.085 42.085 41.377 0.708 RESID 40 (L): H 8.326 8.326 7.559 0.767 RESID 41 (Y): N 118.320 118.320 119.899 -1.579 RESID 41 (Y): HA 3.732 3.732 3.951 -0.219 RESID 41 (Y): CA 61.418 61.418 61.549 -0.131 RESID 41 (Y): CB 38.953 38.953 38.167 0.786 RESID 41 (Y): H 8.533 8.533 7.790 0.743 RESID 42 (A): N 123.644 123.644 121.725 1.919 RESID 42 (A): HA 3.482 3.482 3.666 -0.184 RESID 42 (A): CA 55.157 55.157 54.938 0.219 RESID 42 (A): CB 18.413 18.413 18.371 0.042 RESID 42 (A): H 7.962 7.962 7.841 0.121 RESID 43 (M): N 117.932 117.932 118.046 -0.114 RESID 43 (M): HA 3.696 3.696 3.830 -0.134 RESID 43 (M): CA 58.675 58.675 59.825 -1.150 RESID 43 (M): H 8.433 8.433 8.052 0.381 RESID 44 (Q): N 116.738 116.738 118.721 -1.983 RESID 44 (Q): HA 3.773 3.773 3.919 -0.146 RESID 44 (Q): CA 58.924 58.924 59.043 -0.119 RESID 44 (Q): CB 27.921 27.921 28.572 -0.651 RESID 44 (Q): H 8.307 8.307 7.754 0.553 RESID 45 (T): N 116.249 116.249 115.067 1.182 RESID 45 (T): HA 3.479 3.479 3.895 -0.416 RESID 45 (T): CA 66.529 66.529 66.505 0.024 RESID 45 (T): CB 67.635 67.635 68.081 -0.446 RESID 45 (T): H 7.954 7.954 7.491 0.463 RESID 46 (G): N 110.016 110.016 110.150 -0.134 RESID 46 (G): CA 46.653 46.653 47.228 -0.575 RESID 46 (G): H 8.429 8.429 8.095 0.334 RESID 47 (M): N 118.040 118.040 120.004 -1.964 RESID 47 (M): HA 3.876 3.876 4.445 -0.569 RESID 47 (M): CA 58.136 58.136 58.303 -0.167 RESID 47 (M): CB 32.445 32.445 32.199 0.246 RESID 47 (M): H 8.160 8.160 8.242 -0.082 RESID 48 (K): N 116.712 116.712 118.913 -2.201 RESID 48 (K): HA 4.012 4.012 4.036 -0.024 RESID 48 (K): CA 57.945 57.945 58.965 -1.020 RESID 48 (K): CB 32.533 32.533 32.345 0.188 RESID 48 (K): H 6.958 6.958 7.608 -0.650 RESID 49 (I): N 120.903 120.903 117.665 3.238 RESID 49 (I): HA 3.718 3.718 3.828 -0.110 RESID 49 (I): CA 64.863 64.863 63.557 1.306 RESID 49 (I): CB 39.087 39.087 38.867 0.220 RESID 49 (I): H 7.609 7.609 7.723 -0.114 RESID 50 (D): N 115.959 115.959 117.548 -1.589 RESID 50 (D): HA 4.488 4.488 4.884 -0.396 RESID 50 (D): CA 55.393 55.393 52.849 2.544 RESID 50 (D): CB 40.952 40.952 40.542 0.410 RESID 50 (D): H 8.214 8.214 8.195 0.019 RESID 51 (S): N 115.917 115.917 118.989 -3.072 RESID 51 (S): HA 4.566 4.566 4.222 0.344 RESID 51 (S): CA 56.544 56.544 61.218 -4.674 RESID 51 (S): CB 64.126 64.126 63.577 0.549 RESID 51 (S): H 8.438 8.438 8.668 -0.230 RESID 52 (K): N 122.213 122.213 120.415 1.798 RESID 52 (K): HA 4.438 4.438 4.456 -0.018 RESID 52 (K): CB 35.344 35.344 33.351 1.993 RESID 52 (K): H 8.937 8.937 8.076 0.861 RESID 53 (T): N 122.291 122.291 120.675 1.616 RESID 53 (T): HA 4.273 4.273 4.800 -0.527 RESID 53 (T): CA 61.837 61.837 59.255 2.582 RESID 53 (T): CB 68.067 68.067 69.002 -0.935 RESID 53 (T): H 9.437 9.437 8.282 1.155 RESID 54 (P): HA 4.050 4.050 4.178 -0.128 RESID 54 (P): CA 66.870 66.870 65.636 1.234 RESID 54 (P): CB 31.670 31.670 31.987 -0.317 RESID 55 (E): N 116.532 116.532 117.766 -1.234 RESID 55 (E): HA 4.024 4.024 4.325 -0.301 RESID 55 (E): CA 59.870 59.870 58.702 1.168 RESID 55 (E): CB 28.759 28.759 29.709 -0.950 RESID 55 (E): H 9.352 9.352 8.616 0.736 RESID 56 (C): N 119.066 119.066 118.928 0.138 RESID 56 (C): HA 3.759 3.759 4.286 -0.527 RESID 56 (C): CA 63.167 63.167 62.439 0.728 RESID 56 (C): CB 26.891 26.891 27.509 -0.618 RESID 56 (C): H 7.126 7.126 8.293 -1.167 RESID 57 (R): N 119.779 119.779 120.988 -1.209 RESID 57 (R): HA 3.876 3.876 3.894 -0.018 RESID 57 (R): CA 60.025 60.025 60.130 -0.105 RESID 57 (R): H 8.252 8.252 9.069 -0.817 RESID 58 (K): N 119.155 119.155 118.226 0.929 RESID 58 (K): HA 4.056 4.056 4.077 -0.021 RESID 58 (K): CA 59.205 59.205 59.360 -0.155 RESID 58 (K): CB 32.127 32.127 32.016 0.111 RESID 58 (K): H 8.394 8.394 7.731 0.663 RESID 59 (F): N 119.989 119.989 120.893 -0.904 RESID 59 (F): HA 3.748 3.748 4.175 -0.427 RESID 59 (F): CA 63.103 63.103 61.579 1.524 RESID 59 (F): CB 39.644 39.644 38.917 0.727 RESID 59 (F): H 7.720 7.720 7.955 -0.235 RESID 60 (L): N 117.203 117.203 119.932 -2.729 RESID 60 (L): HA 3.991 3.991 3.729 0.262 RESID 60 (L): CA 57.969 57.969 58.111 -0.142 RESID 60 (L): CB 41.187 41.187 41.763 -0.576 RESID 60 (L): H 8.685 8.685 8.735 -0.050 RESID 61 (S): N 114.724 114.724 114.781 -0.057 RESID 61 (S): HA 4.188 4.188 3.971 0.217 RESID 61 (S): CA 61.650 61.650 61.766 -0.116 RESID 61 (S): CB 62.589 62.589 62.770 -0.181 RESID 61 (S): H 8.107 8.107 8.576 -0.469 RESID 62 (K): N 120.164 120.164 122.144 -1.980 RESID 62 (K): HA 4.147 4.147 3.988 0.159 RESID 62 (K): CA 57.139 57.139 58.445 -1.306 RESID 62 (K): CB 30.881 30.881 32.031 -1.150 RESID 62 (K): H 7.541 7.541 7.603 -0.062 RESID 63 (L): N 123.446 123.446 122.216 1.230 RESID 63 (L): HA 3.926 3.926 3.890 0.036 RESID 63 (L): CA 57.709 57.709 57.359 0.350 RESID 63 (L): CB 41.222 41.222 41.400 -0.178 RESID 63 (L): H 8.238 8.238 8.128 0.110 RESID 64 (M): N 120.864 120.864 117.846 3.018 RESID 64 (M): HA 4.143 4.143 4.065 0.078 RESID 64 (M): CA 58.644 58.644 57.529 1.115 RESID 64 (M): CB 31.625 31.625 31.480 0.145 RESID 64 (M): H 8.608 8.608 8.376 0.232 RESID 65 (D): N 119.121 119.121 120.463 -1.342 RESID 65 (D): HA 4.373 4.373 4.323 0.050 RESID 65 (D): CA 57.390 57.390 57.395 -0.005 RESID 65 (D): CB 39.956 39.956 40.929 -0.973 RESID 65 (D): H 7.857 7.857 7.772 0.085 RESID 66 (Q): N 119.748 119.748 119.550 0.198 RESID 66 (Q): HA 4.084 4.084 3.919 0.165 RESID 66 (Q): CB 28.222 28.222 28.627 -0.405 RESID 66 (Q): H 7.703 7.703 7.875 -0.172 RESID 67 (L): N 120.349 120.349 120.365 -0.016 RESID 67 (L): HA 3.890 3.890 3.856 0.034 RESID 67 (L): CA 58.914 58.914 58.157 0.757 RESID 67 (L): H 8.356 8.356 7.756 0.600 RESID 68 (E): N 118.268 118.268 119.484 -1.216 RESID 68 (E): HA 4.018 4.018 3.917 0.101 RESID 68 (E): CA 59.174 59.174 59.592 -0.418 RESID 68 (E): CB 29.419 29.419 29.659 -0.240 RESID 68 (E): H 8.547 8.547 7.758 0.789 RESID 69 (A): N 122.349 122.349 122.506 -0.157 RESID 69 (A): HA 4.126 4.126 4.073 0.053 RESID 69 (A): CA 54.937 54.937 55.199 -0.262 RESID 69 (A): CB 18.147 18.147 18.261 -0.114 RESID 69 (A): H 7.853 7.853 8.397 -0.544 RESID 70 (L): N 120.257 120.257 119.065 1.192 RESID 70 (L): HA 4.016 4.016 3.879 0.137 RESID 70 (L): CA 57.750 57.750 57.902 -0.152 RESID 70 (L): CB 42.623 42.623 41.623 1.000 RESID 70 (L): H 8.553 8.553 7.909 0.644 RESID 71 (K): HA 3.431 3.431 3.806 -0.375 RESID 71 (K): CB 32.132 32.132 32.332 -0.200 RESID 71 (K): H 8.636 8.636 7.905 0.731 RESID 72 (K): N 117.417 117.417 117.640 -0.223 RESID 72 (K): HA 4.007 4.007 4.020 -0.013 RESID 72 (K): CA 58.936 58.936 58.751 0.185 RESID 72 (K): H 7.620 7.620 7.683 -0.063 RESID 73 (Q): N 119.180 119.180 118.461 0.719 RESID 73 (Q): HA 4.027 4.027 4.069 -0.042 RESID 73 (Q): CA 58.084 58.084 58.320 -0.236 RESID 73 (Q): CB 29.044 29.044 28.569 0.475 RESID 73 (Q): H 7.798 7.798 7.897 -0.099 RESID 74 (L): N 118.230 118.230 116.521 1.709 RESID 74 (L): HA 4.258 4.258 4.225 0.033 RESID 74 (L): CA 55.050 55.050 55.757 -0.707 RESID 74 (L): CB 42.380 42.380 42.864 -0.484 RESID 74 (L): H 8.050 8.050 7.708 0.342 RESID 75 (G): N 106.441 106.441 107.120 -0.679 RESID 75 (G): CA 47.098 47.098 45.621 1.477 RESID 75 (G): H 7.420 7.420 8.179 -0.759 RESID 76 (D): N 121.520 121.520 126.611 -5.091 RESID 76 (D): HA 4.533 4.533 4.748 -0.215 RESID 76 (D): CA 53.148 53.148 53.078 0.070 RESID 76 (D): CB 39.714 39.714 40.076 -0.362 RESID 76 (D): H 8.332 8.332 8.277 0.055 RESID 77 (N): N 121.250 121.250 122.953 -1.703 RESID 77 (N): HA 4.489 4.489 4.886 -0.397 RESID 77 (N): CA 54.063 54.063 52.252 1.811 RESID 77 (N): CB 40.058 40.058 41.211 -1.153 RESID 77 (N): H 7.725 7.725 7.847 -0.122 RESID 78 (E): N 129.390 129.390 126.515 2.875 RESID 78 (E): HA 4.225 4.225 4.096 0.129 RESID 78 (E): CA 58.888 58.888 59.964 -1.076 RESID 78 (E): CB 29.698 29.698 29.913 -0.215 RESID 78 (E): H 9.282 9.282 9.054 0.228 RESID 79 (A): N 116.576 116.576 121.915 -5.339 RESID 79 (A): HA 4.079 4.079 4.148 -0.069 RESID 79 (A): CA 53.222 53.222 55.466 -2.244 RESID 79 (A): CB 19.347 19.347 18.633 0.714 RESID 79 (A): H 8.285 8.285 8.674 -0.389 RESID 80 (I): N 116.410 116.410 116.556 -0.146 RESID 80 (I): HA 4.043 4.043 3.622 0.421 RESID 80 (I): CA 59.695 59.695 62.863 -3.168 RESID 80 (I): CB 36.642 36.642 37.159 -0.517 RESID 80 (I): H 7.857 7.857 7.419 0.438 RESID 81 (T): N 110.649 110.649 112.844 -2.195 RESID 81 (T): HA 4.079 4.079 4.076 0.003 RESID 81 (T): CA 63.509 63.509 64.341 -0.832 RESID 81 (T): CB 68.764 68.764 69.278 -0.515 RESID 81 (T): H 7.869 7.869 8.162 -0.293 RESID 82 (Q): N 120.522 120.522 122.287 -1.765 RESID 82 (Q): HA 4.743 4.743 4.573 0.170 RESID 82 (Q): CB 29.184 29.184 29.559 -0.375 RESID 82 (Q): H 8.016 8.016 8.251 -0.235 RESID 83 (E): N 126.907 126.907 124.256 2.651 RESID 83 (E): HA 4.011 4.011 4.264 -0.253 RESID 83 (E): CA 60.736 60.736 59.336 1.400 RESID 83 (E): CB 29.353 29.353 29.614 -0.261 RESID 83 (E): H 9.146 9.146 8.898 0.248 RESID 84 (I): N 115.693 115.693 116.756 -1.063 RESID 84 (I): HA 3.764 3.764 3.663 0.101 RESID 84 (I): CA 63.908 63.908 64.306 -0.398 RESID 84 (I): CB 37.762 37.762 36.962 0.800 RESID 84 (I): H 8.460 8.460 7.678 0.782 RESID 85 (V): N 123.415 123.415 120.840 2.575 RESID 85 (V): HA 3.714 3.714 3.693 0.021 RESID 85 (V): CA 65.226 65.226 66.260 -1.034 RESID 85 (V): CB 31.142 31.142 31.003 0.139 RESID 85 (V): H 7.034 7.034 7.761 -0.727 RESID 86 (G): N 110.422 110.422 106.969 3.453 RESID 86 (G): CA 49.167 49.167 47.366 1.801 RESID 86 (G): H 8.139 8.139 7.864 0.275 RESID 87 (C): N 121.087 121.087 121.771 -0.684 RESID 87 (C): HA 2.923 2.923 3.971 -1.048 RESID 87 (C): CA 62.064 62.064 64.249 -2.185 RESID 87 (C): CB 25.682 25.682 26.939 -1.257 RESID 87 (C): H 8.052 8.052 8.206 -0.154 RESID 88 (A): N 119.739 119.739 122.482 -2.743 RESID 88 (A): HA 4.109 4.109 4.021 0.088 RESID 88 (A): CA 54.895 54.895 54.783 0.112 RESID 88 (A): CB 17.680 17.680 18.118 -0.438 RESID 88 (A): H 7.230 7.230 8.053 -0.823 RESID 89 (H): N 118.056 118.056 119.125 -1.069 RESID 89 (H): HA 4.172 4.172 4.282 -0.110 RESID 89 (H): CA 59.587 59.587 59.844 -0.257 RESID 89 (H): CB 30.446 30.446 30.049 0.397 RESID 89 (H): H 8.190 8.190 7.832 0.358 RESID 90 (L): N 120.375 120.375 119.937 0.438 RESID 90 (L): HA 3.953 3.953 3.982 -0.029 RESID 90 (L): CA 57.959 57.959 58.471 -0.512 RESID 90 (L): CB 41.434 41.434 41.780 -0.346 RESID 90 (L): H 8.115 8.115 8.239 -0.124 RESID 91 (E): N 119.711 119.711 119.227 0.484 RESID 91 (E): HA 3.801 3.801 3.835 -0.034 RESID 91 (E): CA 60.130 60.130 59.767 0.363 RESID 91 (E): CB 29.870 29.870 29.349 0.521 RESID 91 (E): H 9.186 9.186 8.164 1.022 RESID 92 (N): N 116.626 116.626 117.881 -1.255 RESID 92 (N): HA 4.411 4.411 4.382 0.029 RESID 92 (N): CA 56.280 56.280 55.964 0.316 RESID 92 (N): CB 38.464 38.464 38.581 -0.117 RESID 92 (N): H 8.392 8.392 7.905 0.487 RESID 93 (Y): N 121.123 121.123 120.298 0.825 RESID 93 (Y): HA 4.465 4.465 4.046 0.419 RESID 93 (Y): CA 59.339 59.339 61.085 -1.746 RESID 93 (Y): CB 38.593 38.593 38.162 0.431 RESID 93 (Y): H 7.742 7.742 7.756 -0.014 RESID 94 (A): N 120.589 120.589 121.489 -0.900 RESID 94 (A): HA 3.742 3.742 4.053 -0.311 RESID 94 (A): CA 55.340 55.340 55.306 0.034 RESID 94 (A): CB 17.779 17.779 18.468 -0.689 RESID 94 (A): H 8.811 8.811 8.073 0.738 RESID 95 (L): HA 4.132 4.132 4.105 0.027 RESID 95 (L): CB 40.964 40.964 40.965 -0.001 RESID 95 (L): H 8.345 8.345 7.920 0.425 RESID 96 (K): N 119.704 119.704 119.616 0.088 RESID 96 (K): HA 3.971 3.971 3.993 -0.022 RESID 96 (K): CA 59.877 59.877 59.924 -0.047 RESID 96 (K): CB 32.096 32.096 32.339 -0.243 RESID 96 (K): H 8.057 8.057 8.046 0.011 RESID 97 (M): N 119.269 119.269 118.345 0.924 RESID 97 (M): HA 4.146 4.146 4.213 -0.067 RESID 97 (M): CA 59.020 59.020 59.090 -0.070 RESID 97 (M): CB 32.949 32.949 32.794 0.155 RESID 97 (M): H 7.791 7.791 7.829 -0.038 RESID 98 (F): N 120.493 120.493 121.221 -0.728 RESID 98 (F): HA 3.686 3.686 3.970 -0.284 RESID 98 (F): CA 62.257 62.257 61.992 0.265 RESID 98 (F): CB 39.929 39.929 39.255 0.673 RESID 98 (F): H 8.584 8.584 8.647 -0.063 RESID 99 (L): N 118.196 118.196 119.395 -1.199 RESID 99 (L): HA 3.923 3.923 4.082 -0.159 RESID 99 (L): CA 57.670 57.670 57.901 -0.232 RESID 99 (L): CB 41.371 41.371 40.761 0.610 RESID 99 (L): H 9.148 9.148 8.753 0.395 RESID 100 (Y): N 119.695 119.695 120.701 -1.006 RESID 100 (Y): HA 4.179 4.179 3.934 0.245 RESID 100 (Y): CA 60.511 60.511 62.066 -1.556 RESID 100 (Y): CB 37.397 37.397 37.915 -0.518 RESID 100 (Y): H 7.699 7.699 8.238 -0.539 RESID 101 (A): N 123.078 123.078 120.769 2.309 RESID 101 (A): HA 2.916 2.916 3.695 -0.779 RESID 101 (A): CA 55.042 55.042 54.630 0.412 RESID 101 (A): CB 16.049 16.049 17.612 -1.563 RESID 101 (A): H 7.385 7.385 7.656 -0.271 RESID 102 (D): N 117.073 117.073 118.495 -1.422 RESID 102 (D): HA 4.287 4.287 4.361 -0.074 RESID 102 (D): CA 57.049 57.049 57.788 -0.738 RESID 102 (D): CB 42.898 42.898 40.562 2.336 RESID 102 (D): H 8.539 8.539 7.705 0.834 RESID 103 (N): N 116.630 116.630 118.650 -2.020 RESID 103 (N): HA 4.264 4.264 4.417 -0.153 RESID 103 (N): CA 56.386 56.386 55.949 0.437 RESID 103 (N): CB 38.332 38.332 38.118 0.214 RESID 103 (N): H 7.970 7.970 8.358 -0.388 RESID 104 (E): N 118.811 118.811 119.814 -1.003 RESID 104 (E): HA 3.619 3.619 3.843 -0.224 RESID 104 (E): CA 58.982 58.982 59.222 -0.240 RESID 104 (E): H 7.474 7.474 7.557 -0.083 RESID 105 (D): N 120.013 120.013 119.764 0.249 RESID 105 (D): HA 3.818 3.818 4.360 -0.542 RESID 105 (D): CA 57.508 57.508 57.193 0.315 RESID 105 (D): CB 43.738 43.738 40.984 2.754 RESID 105 (D): H 8.212 8.212 7.713 0.499 RESID 106 (R): N 116.747 116.747 119.456 -2.709 RESID 106 (R): HA 3.804 3.804 4.083 -0.279 RESID 106 (R): CA 59.150 59.150 58.336 0.815 RESID 106 (R): CB 30.083 30.083 30.178 -0.095 RESID 106 (R): H 8.532 8.532 7.932 0.600 RESID 107 (A): N 119.388 119.388 118.556 0.832 RESID 107 (A): HA 4.232 4.232 4.153 0.079 RESID 107 (A): CA 51.407 51.407 52.629 -1.222 RESID 107 (A): CB 18.572 18.572 18.880 -0.308 RESID 107 (A): H 7.302 7.302 7.414 -0.112 RESID 108 (G): N 108.840 108.840 106.308 2.532 RESID 108 (G): CA 45.735 45.735 44.740 0.995 RESID 108 (G): H 7.905 7.905 7.668 0.237 RESID 109 (R): N 121.140 121.140 119.538 1.602 RESID 109 (R): HA 4.126 4.126 4.220 -0.094 RESID 109 (R): CA 55.361 55.361 54.832 0.529 RESID 109 (R): H 7.642 7.642 7.178 0.464 RESID 110 (F): N 119.534 119.534 121.085 -1.551 RESID 110 (F): HA 4.950 4.950 4.891 0.059 RESID 110 (F): CA 55.415 55.415 57.044 -1.629 RESID 110 (F): H 7.644 7.644 8.280 -0.636 RESID 111 (H): N 116.408 116.408 122.170 -5.762 RESID 111 (H): HA 4.757 4.757 4.827 -0.070 RESID 111 (H): CB 32.022 32.022 33.129 -1.107 RESID 111 (H): H 6.789 6.789 8.142 -1.353 RESID 112 (K): N 119.836 119.836 121.903 -2.067 RESID 112 (K): HA 4.059 4.059 3.935 0.124 RESID 112 (K): H 8.267 8.267 8.125 0.142 RESID 113 (N): N 118.047 118.047 118.201 -0.154 RESID 113 (N): HA 4.737 4.737 4.593 0.144 RESID 113 (N): CB 38.295 38.295 38.090 0.205 RESID 113 (N): H 8.831 8.831 8.339 0.492 RESID 114 (M): N 119.081 119.081 121.581 -2.500 RESID 114 (M): HA 4.379 4.379 4.216 0.163 RESID 114 (M): CA 58.194 58.194 59.218 -1.024 RESID 114 (M): H 8.520 8.520 7.919 0.601 RESID 115 (I): N 125.193 125.193 119.667 5.526 RESID 115 (I): HA 3.651 3.651 3.758 -0.107 RESID 115 (I): CA 66.869 66.869 65.566 1.303 RESID 115 (I): CB 39.162 39.162 37.481 1.681 RESID 115 (I): H 7.737 7.737 7.775 -0.038 RESID 116 (K): N 118.190 118.190 120.060 -1.870 RESID 116 (K): HA 4.150 4.150 4.018 0.132 RESID 116 (K): CA 59.379 59.379 60.358 -0.979 RESID 116 (K): CB 32.097 32.097 32.400 -0.303 RESID 116 (K): H 8.393 8.393 8.055 0.338 RESID 117 (S): N 117.471 117.471 116.131 1.340 RESID 117 (S): HA 4.096 4.096 4.255 -0.159 RESID 117 (S): CA 63.167 63.167 61.654 1.513 RESID 117 (S): CB 63.135 63.135 62.976 0.159 RESID 117 (S): H 8.138 8.138 8.624 -0.486 RESID 118 (F): N 121.885 121.885 122.312 -0.427 RESID 118 (F): HA 4.408 4.408 4.177 0.231 RESID 118 (F): CA 61.176 61.176 61.857 -0.681 RESID 118 (F): CB 38.889 38.889 38.629 0.260 RESID 118 (F): H 8.168 8.168 8.149 0.019 RESID 119 (Y): N 118.356 118.356 120.140 -1.784 RESID 119 (Y): HA 3.935 3.935 4.075 -0.140 RESID 119 (Y): CA 62.261 62.261 62.340 -0.079 RESID 119 (Y): CB 38.498 38.498 38.544 -0.045 RESID 119 (Y): H 8.693 8.693 8.681 0.012 RESID 120 (T): N 117.468 117.468 116.437 1.031 RESID 120 (T): HA 3.705 3.705 3.805 -0.100 RESID 120 (T): CA 67.393 67.393 67.108 0.285 RESID 120 (T): CB 68.041 68.041 68.657 -0.616 RESID 120 (T): H 9.582 9.582 8.444 1.138 RESID 121 (A): N 124.210 124.210 124.058 0.152 RESID 121 (A): HA 3.940 3.940 4.012 -0.072 RESID 121 (A): CA 56.508 56.508 55.287 1.221 RESID 121 (A): CB 17.325 17.325 18.197 -0.872 RESID 121 (A): H 8.444 8.444 8.123 0.321 RESID 122 (S): N 111.334 111.334 114.423 -3.089 RESID 122 (S): HA 4.009 4.009 4.091 -0.082 RESID 122 (S): CA 62.531 62.531 61.419 1.112 RESID 122 (S): CB 63.051 63.051 63.048 0.003 RESID 122 (S): H 7.724 7.724 7.832 -0.108 RESID 123 (L): N 122.307 122.307 122.400 -0.093 RESID 123 (L): HA 4.092 4.092 3.857 0.235 RESID 123 (L): CA 57.100 57.100 58.266 -1.166 RESID 123 (L): CB 41.615 41.615 41.621 -0.006 RESID 123 (L): H 7.507 7.507 7.389 0.118 RESID 124 (L): N 117.851 117.851 120.174 -2.323 RESID 124 (L): HA 3.935 3.935 3.894 0.041 RESID 124 (L): CA 56.967 56.967 58.100 -1.133 RESID 124 (L): CB 41.832 41.832 41.733 0.099 RESID 124 (L): H 8.457 8.457 7.605 0.852 RESID 125 (I): N 118.695 118.695 119.556 -0.861 RESID 125 (I): HA 3.718 3.718 3.564 0.154 RESID 125 (I): CA 65.097 65.097 64.287 0.810 RESID 125 (I): CB 36.775 36.775 36.407 0.368 RESID 125 (I): H 7.766 7.766 7.875 -0.109 RESID 126 (D): N 117.428 117.428 120.249 -2.821 RESID 126 (D): HA 4.128 4.128 4.332 -0.204 RESID 126 (D): CA 57.998 57.998 57.237 0.761 RESID 126 (D): CB 39.372 39.372 39.861 -0.488 RESID 126 (D): H 7.288 7.288 7.685 -0.397 RESID 127 (V): N 120.003 120.003 117.381 2.622 RESID 127 (V): HA 2.992 2.992 3.652 -0.660 RESID 127 (V): CA 65.615 65.615 65.499 0.116 RESID 127 (V): CB 30.498 30.498 31.680 -1.181 RESID 127 (V): H 7.366 7.366 7.276 0.090 RESID 128 (I): N 117.743 117.743 117.000 0.743 RESID 128 (I): HA 3.956 3.956 4.088 -0.132 RESID 128 (I): CA 64.219 64.219 63.686 0.533 RESID 128 (I): CB 37.930 37.930 38.439 -0.509 RESID 128 (I): H 7.727 7.727 7.457 0.270 RESID 129 (T): N 114.535 114.535 115.989 -1.454 RESID 129 (T): HA 4.638 4.638 4.186 0.452 RESID 129 (T): CA 64.808 64.808 65.443 -0.635 RESID 129 (T): CB 69.759 69.759 68.320 1.439 RESID 129 (T): H 7.873 7.873 8.204 -0.331 RESID 130 (V): N 118.351 118.351 119.666 -1.315 RESID 130 (V): HA 4.014 4.014 3.711 0.303 RESID 130 (V): CA 64.220 64.220 65.247 -1.027 RESID 130 (V): CB 31.307 31.307 30.643 0.664 RESID 130 (V): H 8.381 8.381 7.521 0.860 RESID 131 (F): N 117.227 117.227 119.127 -1.900 RESID 131 (F): HA 4.567 4.567 4.349 0.218 RESID 131 (F): CA 57.840 57.840 59.166 -1.326 RESID 131 (F): CB 39.029 39.029 38.966 0.063 RESID 131 (F): H 7.638 7.638 7.395 0.243 RESID 132 (G): N 106.811 106.811 106.526 0.285 RESID 132 (G): CA 43.921 43.921 45.427 -1.506 RESID 132 (G): H 7.433 7.433 8.307 -0.874 RESID 133 (E): N 119.340 119.340 119.917 -0.577 RESID 133 (E): HA 4.082 4.082 4.692 -0.610 RESID 133 (E): CA 56.504 56.504 55.204 1.300 RESID 133 (E): CB 30.184 30.184 32.222 -2.038 RESID 133 (E): H 8.278 8.278 8.303 -0.025 RESID 134 (L): N 122.134 122.134 123.781 -1.647 RESID 134 (L): HA 4.405 4.405 4.625 -0.220 RESID 134 (L): CA 54.169 54.169 53.836 0.333 RESID 134 (L): CB 43.997 43.997 44.892 -0.895 RESID 134 (L): H 8.410 8.410 8.390 0.020 RESID 135 (T): N 112.032 112.032 112.377 -0.345 RESID 135 (T): HA 4.220 4.220 4.429 -0.209 RESID 135 (T): CA 60.449 60.449 60.652 -0.203 RESID 135 (T): CB 70.386 70.386 71.435 -1.049 RESID 135 (T): H 8.192 8.192 8.066 0.126 RESID 136 (D): N 121.429 121.429 121.747 -0.318 RESID 136 (D): HA 4.191 4.191 4.300 -0.109 RESID 136 (D): CA 57.415 57.415 57.915 -0.500 RESID 136 (D): CB 40.518 40.518 40.840 -0.322 RESID 136 (D): H 8.793 8.793 8.917 -0.124 RESID 137 (E): N 117.727 117.727 118.148 -0.421 RESID 137 (E): HA 3.670 3.670 3.842 -0.172 RESID 137 (E): CA 59.503 59.503 59.282 0.220 RESID 137 (E): CB 29.175 29.175 29.269 -0.094 RESID 137 (E): H 8.427 8.427 8.432 -0.005 RESID 138 (N): N 118.528 118.528 119.110 -0.582 RESID 138 (N): HA 4.488 4.488 4.290 0.198 RESID 138 (N): CA 55.536 55.536 56.229 -0.693 RESID 138 (N): CB 37.903 37.903 38.708 -0.805 RESID 138 (N): H 7.504 7.504 8.203 -0.699 RESID 139 (V): N 122.269 122.269 120.688 1.581 RESID 139 (V): HA 3.383 3.383 3.570 -0.187 RESID 139 (V): CA 67.168 67.168 67.018 0.150 RESID 139 (V): CB 31.765 31.765 31.609 0.156 RESID 139 (V): H 8.249 8.249 8.042 0.207 RESID 140 (K): HA 3.947 3.947 3.922 0.025 RESID 140 (K): CA 59.691 59.691 59.992 -0.301 RESID 140 (K): CB 32.044 32.044 32.206 -0.162 RESID 140 (K): H 7.994 7.994 7.805 0.189 RESID 141 (H): N 117.389 117.389 118.491 -1.102 RESID 141 (H): HA 4.296 4.296 4.298 -0.002 RESID 141 (H): CA 57.657 57.657 59.065 -1.407 RESID 141 (H): CB 28.500 28.500 30.005 -1.505 RESID 141 (H): H 8.491 8.491 8.703 -0.212 RESID 142 (R): HA 3.728 3.728 3.864 -0.136 RESID 142 (R): CA 61.356 61.356 60.276 1.080 RESID 142 (R): H 8.529 8.529 8.309 0.220 RESID 143 (K): N 117.710 117.710 118.598 -0.888 RESID 143 (K): HA 4.050 4.050 3.469 0.581 RESID 143 (K): CA 59.368 59.368 58.539 0.829 RESID 143 (K): CB 32.794 32.794 31.341 1.453 RESID 143 (K): H 7.664 7.664 7.541 0.123 RESID 144 (Y): HA 4.275 4.275 3.916 0.359 RESID 144 (Y): CA 62.445 62.445 61.639 0.806 RESID 144 (Y): CB 39.542 39.542 38.456 1.086 RESID 144 (Y): H 8.269 8.269 8.207 0.062 RESID 145 (A): N 118.744 118.744 120.997 -2.253 RESID 145 (A): HA 3.667 3.667 3.535 0.132 RESID 145 (A): CA 54.777 54.777 55.035 -0.258 RESID 145 (A): CB 18.761 18.761 18.133 0.628 RESID 145 (A): H 8.825 8.825 8.868 -0.043 RESID 146 (R): N 116.092 116.092 119.726 -3.634 RESID 146 (R): HA 3.865 3.865 4.033 -0.168 RESID 146 (R): CA 59.666 59.666 59.487 0.179 RESID 146 (R): CB 30.400 30.400 29.827 0.573 RESID 146 (R): H 8.024 8.024 8.084 -0.060 RESID 147 (W): N 119.666 119.666 119.121 0.545 RESID 147 (W): HA 4.224 4.224 4.462 -0.238 RESID 147 (W): CA 60.996 60.996 58.410 2.586 RESID 147 (W): CB 28.593 28.593 28.399 0.194 RESID 147 (W): H 8.014 8.014 7.950 0.064 RESID 148 (K): N 118.775 118.775 119.337 -0.562 RESID 148 (K): HA 3.212 3.212 3.723 -0.511 RESID 148 (K): CA 58.399 58.399 59.126 -0.727 RESID 148 (K): CB 30.846 30.846 31.353 -0.507 RESID 148 (K): H 8.619 8.619 8.110 0.509 RESID 149 (A): HA 3.889 3.889 3.942 -0.053 RESID 149 (A): CA 55.906 55.906 55.558 0.348 RESID 149 (A): CB 18.443 18.443 18.259 0.184 RESID 149 (A): H 7.813 7.813 8.419 -0.606 RESID 150 (T): N 112.174 112.174 116.569 -4.395 RESID 150 (T): HA 3.721 3.721 4.076 -0.355 RESID 150 (T): CA 66.282 66.282 67.283 -1.001 RESID 150 (T): CB 68.853 68.853 69.019 -0.166 RESID 150 (T): H 7.232 7.232 7.899 -0.667 RESID 151 (Y): N 123.353 123.353 123.770 -0.417 RESID 151 (Y): HA 4.005 4.005 4.083 -0.078 RESID 151 (Y): CA 60.334 60.334 62.677 -2.343 RESID 151 (Y): CB 38.246 38.246 38.242 0.004 RESID 151 (Y): H 8.513 8.513 8.910 -0.397 RESID 152 (I): N 119.933 119.933 118.735 1.198 RESID 152 (I): HA 2.789 2.789 3.454 -0.665 RESID 152 (I): CA 65.885 65.885 66.007 -0.122 RESID 152 (I): CB 38.194 38.194 37.787 0.407 RESID 152 (I): H 8.860 8.860 8.513 0.347 RESID 153 (H): N 117.221 117.221 119.435 -2.214 RESID 153 (H): HA 3.957 3.957 4.172 -0.215 RESID 153 (H): CA 60.290 60.290 60.560 -0.270 RESID 153 (H): CB 30.363 30.363 29.850 0.513 RESID 153 (H): H 7.757 7.757 8.013 -0.256 RESID 154 (N): N 117.429 117.429 118.519 -1.090 RESID 154 (N): HA 4.124 4.124 4.382 -0.258 RESID 154 (N): CA 55.977 55.977 56.048 -0.071 RESID 154 (N): CB 37.579 37.579 38.422 -0.844 RESID 154 (N): H 8.355 8.355 8.768 -0.413 RESID 155 (C): N 118.306 118.306 118.990 -0.684 RESID 155 (C): HA 3.881 3.881 3.913 -0.032 RESID 155 (C): CA 64.039 64.039 64.311 -0.272 RESID 155 (C): CB 26.124 26.124 26.669 -0.545 RESID 155 (C): H 8.020 8.020 8.422 -0.402 RESID 156 (L): N 118.448 118.448 120.620 -2.172 RESID 156 (L): HA 3.944 3.944 3.824 0.120 RESID 156 (L): CA 57.844 57.844 57.778 0.066 RESID 156 (L): CB 40.196 40.196 41.540 -1.344 RESID 156 (L): H 8.139 8.139 7.928 0.211 RESID 157 (K): N 120.180 120.180 119.649 0.531 RESID 157 (K): HA 3.896 3.896 3.912 -0.016 RESID 157 (K): CA 58.474 58.474 58.413 0.061 RESID 157 (K): CB 31.852 31.852 32.124 -0.272 RESID 157 (K): H 7.912 7.912 7.766 0.146 RESID 158 (N): N 115.220 115.220 114.831 0.389 RESID 158 (N): HA 4.730 4.730 4.679 0.051 RESID 158 (N): CB 39.411 39.411 39.088 0.323 RESID 158 (N): H 7.422 7.422 7.965 -0.543 RESID 159 (G): N 108.815 108.815 107.454 1.361 RESID 159 (G): CA 46.296 46.296 45.245 1.051 RESID 159 (G): H 7.752 7.752 7.602 0.150 RESID 160 (E): N 119.601 119.601 120.409 -0.808 RESID 160 (E): HA 4.421 4.421 4.617 -0.196 RESID 160 (E): CA 54.102 54.102 54.445 -0.343 RESID 160 (E): CB 31.969 31.969 32.050 -0.081 RESID 160 (E): H 8.174 8.174 8.395 -0.221 RESID 161 (T): N 120.600 120.600 117.719 2.881 RESID 161 (T): HA 4.341 4.341 4.369 -0.028 RESID 161 (T): CB 69.624 69.624 68.095 1.529 RESID 161 (T): H 8.714 8.714 8.368 0.346 RESID 162 (P): HA 4.277 4.277 4.145 0.132 RESID 162 (P): CA 61.790 61.790 62.987 -1.198 RESID 162 (P): CB 31.178 31.178 31.497 -0.319 N HA C CA CB H RESID 3 (A): -1.534 -0.475 ----- 0.156 -1.752 0.020 RESID 4 (L): -0.016 -0.406 ----- 0.094 -1.487 -0.376 RESID 5 (A): 3.385 0.115 ----- -0.820 -0.487 0.399 RESID 6 (P): ----- -0.065 ----- -0.737 -0.123 ----- RESID 7 (L): -1.155 -0.353 ----- 1.201 0.276 0.039 RESID 8 (P): ----- 0.123 ----- ----- ----- ----- RESID 9 (P): ----- -0.116 ----- -0.817 -0.744 ----- RESID 10 (L): 1.983 -0.773 ----- 1.092 -0.083 -0.004 RESID 11 (P): ----- -0.331 ----- -0.073 -0.186 ----- RESID 12 (A): 4.860 -0.087 ----- 0.676 -0.996 0.380 RESID 13 (Q): -3.486 0.146 ----- 0.317 -0.129 1.293 RESID 14 (F): 1.690 0.200 ----- -4.046 -1.094 0.485 RESID 15 (K): -0.531 -0.139 ----- 0.712 -0.008 -0.163 RESID 16 (S): -1.660 -0.003 ----- 0.478 -0.433 0.418 RESID 17 (I): 0.405 1.041 ----- -0.394 0.325 0.420 RESID 18 (Q): -0.510 -0.118 ----- 0.138 0.678 0.138 RESID 19 (H): 0.451 0.173 ----- -1.415 0.384 0.658 RESID 20 (H): 5.264 -0.467 ----- 1.541 0.179 0.725 RESID 21 (L): 0.822 -0.082 ----- -0.988 0.397 -0.092 RESID 22 (R): 1.821 0.231 ----- -0.237 -0.270 -0.269 RESID 23 (T): 0.593 0.069 ----- 1.051 -0.119 0.440 RESID 24 (A): 0.266 -0.109 ----- 1.294 0.874 0.075 RESID 25 (Q): -1.095 0.087 ----- -0.431 0.116 -0.391 RESID 26 (E): -0.885 -0.058 ----- -0.466 -0.359 0.804 RESID 27 (H): -3.739 0.059 ----- -1.089 -0.475 -0.654 RESID 28 (D): 5.020 -0.093 ----- 2.006 -0.091 -0.856 RESID 29 (K): -3.059 0.174 ----- -1.174 -0.261 0.365 RESID 30 (R): -1.152 -0.099 ----- 0.197 0.491 -0.127 RESID 31 (D): -4.762 -0.286 ----- -0.227 -3.810 0.231 RESID 32 (P): ----- -0.100 ----- -0.965 0.226 ----- RESID 33 (V): -2.948 -0.328 ----- 0.597 -0.206 -0.417 RESID 34 (V): 0.927 -0.204 ----- -0.156 1.621 -0.847 RESID 35 (A): -1.152 -0.063 ----- 0.620 0.962 0.460 RESID 36 (Y): -2.678 -0.112 ----- -0.575 -0.241 0.089 RESID 37 (Y): 0.052 -0.136 ----- 1.178 -0.363 0.189 RESID 38 (C): -3.284 0.297 ----- 1.991 1.124 0.036 RESID 39 (R): -1.941 -0.144 ----- 0.674 ----- -1.527 RESID 40 (L): 2.267 -0.032 ----- 0.316 0.708 0.767 RESID 41 (Y): -1.579 -0.219 ----- -0.131 0.786 0.743 RESID 42 (A): 1.919 -0.184 ----- 0.219 0.042 0.121 RESID 43 (M): -0.114 -0.134 ----- -1.150 ----- 0.381 RESID 44 (Q): -1.983 -0.146 ----- -0.119 -0.651 0.553 RESID 45 (T): 1.182 -0.416 ----- 0.024 -0.446 0.463 RESID 46 (G): -0.134 ----- ----- -0.575 ----- 0.334 RESID 47 (M): -1.964 -0.569 ----- -0.167 0.246 -0.082 RESID 48 (K): -2.201 -0.024 ----- -1.020 0.188 -0.650 RESID 49 (I): 3.238 -0.110 ----- 1.306 0.220 -0.114 RESID 50 (D): -1.589 -0.396 ----- 2.544 0.410 0.019 RESID 51 (S): -3.072 0.344 ----- -4.674 0.549 -0.230 RESID 52 (K): 1.798 -0.018 ----- ----- 1.993 0.861 RESID 53 (T): 1.616 -0.527 ----- 2.582 -0.935 1.155 RESID 54 (P): ----- -0.128 ----- 1.234 -0.317 ----- RESID 55 (E): -1.234 -0.301 ----- 1.168 -0.950 0.736 RESID 56 (C): 0.138 -0.527 ----- 0.728 -0.618 -1.167 RESID 57 (R): -1.209 -0.018 ----- -0.105 ----- -0.817 RESID 58 (K): 0.929 -0.021 ----- -0.155 0.111 0.663 RESID 59 (F): -0.904 -0.427 ----- 1.524 0.727 -0.235 RESID 60 (L): -2.729 0.262 ----- -0.142 -0.576 -0.050 RESID 61 (S): -0.057 0.217 ----- -0.116 -0.181 -0.469 RESID 62 (K): -1.980 0.159 ----- -1.306 -1.150 -0.062 RESID 63 (L): 1.230 0.036 ----- 0.350 -0.178 0.110 RESID 64 (M): 3.018 0.078 ----- 1.115 0.145 0.232 RESID 65 (D): -1.342 0.050 ----- -0.005 -0.973 0.085 RESID 66 (Q): 0.198 0.165 ----- ----- -0.405 -0.172 RESID 67 (L): -0.016 0.034 ----- 0.757 ----- 0.600 RESID 68 (E): -1.216 0.101 ----- -0.418 -0.240 0.789 RESID 69 (A): -0.157 0.053 ----- -0.262 -0.114 -0.544 RESID 70 (L): 1.192 0.137 ----- -0.152 1.000 0.644 RESID 71 (K): ----- -0.375 ----- ----- -0.200 0.731 RESID 72 (K): -0.223 -0.013 ----- 0.185 ----- -0.063 RESID 73 (Q): 0.719 -0.042 ----- -0.236 0.475 -0.099 RESID 74 (L): 1.709 0.033 ----- -0.707 -0.484 0.342 RESID 75 (G): -0.679 ----- ----- 1.477 ----- -0.759 RESID 76 (D): -5.091 -0.215 ----- 0.070 -0.362 0.055 RESID 77 (N): -1.703 -0.397 ----- 1.811 -1.153 -0.122 RESID 78 (E): 2.875 0.129 ----- -1.076 -0.215 0.228 RESID 79 (A): -5.339 -0.069 ----- -2.244 0.714 -0.389 RESID 80 (I): -0.146 0.421 ----- -3.168 -0.517 0.438 RESID 81 (T): -2.195 0.003 ----- -0.832 -0.515 -0.293 RESID 82 (Q): -1.765 0.170 ----- ----- -0.375 -0.235 RESID 83 (E): 2.651 -0.253 ----- 1.400 -0.261 0.248 RESID 84 (I): -1.063 0.101 ----- -0.398 0.800 0.782 RESID 85 (V): 2.575 0.021 ----- -1.034 0.139 -0.727 RESID 86 (G): 3.453 ----- ----- 1.801 ----- 0.275 RESID 87 (C): -0.684 -1.048 ----- -2.185 -1.257 -0.154 RESID 88 (A): -2.743 0.088 ----- 0.112 -0.438 -0.823 RESID 89 (H): -1.069 -0.110 ----- -0.257 0.397 0.358 RESID 90 (L): 0.438 -0.029 ----- -0.512 -0.346 -0.124 RESID 91 (E): 0.484 -0.034 ----- 0.363 0.521 1.022 RESID 92 (N): -1.255 0.029 ----- 0.316 -0.117 0.487 RESID 93 (Y): 0.825 0.419 ----- -1.746 0.431 -0.014 RESID 94 (A): -0.900 -0.311 ----- 0.034 -0.689 0.738 RESID 95 (L): ----- 0.027 ----- ----- -0.001 0.425 RESID 96 (K): 0.088 -0.022 ----- -0.047 -0.243 0.011 RESID 97 (M): 0.924 -0.067 ----- -0.070 0.155 -0.038 RESID 98 (F): -0.728 -0.284 ----- 0.265 0.673 -0.063 RESID 99 (L): -1.199 -0.159 ----- -0.232 0.610 0.395 RESID 100 (Y): -1.006 0.245 ----- -1.556 -0.518 -0.539 RESID 101 (A): 2.309 -0.779 ----- 0.412 -1.563 -0.271 RESID 102 (D): -1.422 -0.074 ----- -0.738 2.336 0.834 RESID 103 (N): -2.020 -0.153 ----- 0.437 0.214 -0.388 RESID 104 (E): -1.003 -0.224 ----- -0.240 ----- -0.083 RESID 105 (D): 0.249 -0.542 ----- 0.315 2.754 0.499 RESID 106 (R): -2.709 -0.279 ----- 0.815 -0.095 0.600 RESID 107 (A): 0.832 0.079 ----- -1.222 -0.308 -0.112 RESID 108 (G): 2.532 ----- ----- 0.995 ----- 0.237 RESID 109 (R): 1.602 -0.094 ----- 0.529 ----- 0.464 RESID 110 (F): -1.551 0.059 ----- -1.629 ----- -0.636 RESID 111 (H): -5.762 -0.070 ----- ----- -1.107 -1.353 RESID 112 (K): -2.067 0.124 ----- ----- ----- 0.142 RESID 113 (N): -0.154 0.144 ----- ----- 0.205 0.492 RESID 114 (M): -2.500 0.163 ----- -1.024 ----- 0.601 RESID 115 (I): 5.526 -0.107 ----- 1.303 1.681 -0.038 RESID 116 (K): -1.870 0.132 ----- -0.979 -0.303 0.338 RESID 117 (S): 1.340 -0.159 ----- 1.513 0.159 -0.486 RESID 118 (F): -0.427 0.231 ----- -0.681 0.260 0.019 RESID 119 (Y): -1.784 -0.140 ----- -0.079 -0.045 0.012 RESID 120 (T): 1.031 -0.100 ----- 0.285 -0.616 1.138 RESID 121 (A): 0.152 -0.072 ----- 1.221 -0.872 0.321 RESID 122 (S): -3.089 -0.082 ----- 1.112 0.003 -0.108 RESID 123 (L): -0.093 0.235 ----- -1.166 -0.006 0.118 RESID 124 (L): -2.323 0.041 ----- -1.133 0.099 0.852 RESID 125 (I): -0.861 0.154 ----- 0.810 0.368 -0.109 RESID 126 (D): -2.821 -0.204 ----- 0.761 -0.488 -0.397 RESID 127 (V): 2.622 -0.660 ----- 0.116 -1.181 0.090 RESID 128 (I): 0.743 -0.132 ----- 0.533 -0.509 0.270 RESID 129 (T): -1.454 0.452 ----- -0.635 1.439 -0.331 RESID 130 (V): -1.315 0.303 ----- -1.027 0.664 0.860 RESID 131 (F): -1.900 0.218 ----- -1.326 0.063 0.243 RESID 132 (G): 0.285 ----- ----- -1.506 ----- -0.874 RESID 133 (E): -0.577 -0.610 ----- 1.300 -2.038 -0.025 RESID 134 (L): -1.647 -0.220 ----- 0.333 -0.895 0.020 RESID 135 (T): -0.345 -0.209 ----- -0.203 -1.049 0.126 RESID 136 (D): -0.318 -0.109 ----- -0.500 -0.322 -0.124 RESID 137 (E): -0.421 -0.172 ----- 0.220 -0.094 -0.005 RESID 138 (N): -0.582 0.198 ----- -0.693 -0.805 -0.699 RESID 139 (V): 1.581 -0.187 ----- 0.150 0.156 0.207 RESID 140 (K): ----- 0.025 ----- -0.301 -0.162 0.189 RESID 141 (H): -1.102 -0.002 ----- -1.407 -1.505 -0.212 RESID 142 (R): ----- -0.136 ----- 1.080 ----- 0.220 RESID 143 (K): -0.888 0.581 ----- 0.829 1.453 0.123 RESID 144 (Y): ----- 0.359 ----- 0.806 1.086 0.062 RESID 145 (A): -2.253 0.132 ----- -0.258 0.628 -0.043 RESID 146 (R): -3.634 -0.168 ----- 0.179 0.573 -0.060 RESID 147 (W): 0.545 -0.238 ----- 2.586 0.194 0.064 RESID 148 (K): -0.562 -0.511 ----- -0.727 -0.507 0.509 RESID 149 (A): ----- -0.053 ----- 0.348 0.184 -0.606 RESID 150 (T): -4.395 -0.355 ----- -1.001 -0.166 -0.667 RESID 151 (Y): -0.417 -0.078 ----- -2.343 0.004 -0.397 RESID 152 (I): 1.198 -0.665 ----- -0.122 0.407 0.347 RESID 153 (H): -2.214 -0.215 ----- -0.270 0.513 -0.256 RESID 154 (N): -1.090 -0.258 ----- -0.071 -0.844 -0.413 RESID 155 (C): -0.684 -0.032 ----- -0.272 -0.545 -0.402 RESID 156 (L): -2.172 0.120 ----- 0.066 -1.344 0.211 RESID 157 (K): 0.531 -0.016 ----- 0.061 -0.272 0.146 RESID 158 (N): 0.389 0.051 ----- ----- 0.323 -0.543 RESID 159 (G): 1.361 ----- ----- 1.051 ----- 0.150 RESID 160 (E): -0.808 -0.196 ----- -0.343 -0.081 -0.221 RESID 161 (T): 2.881 -0.028 ----- ----- 1.529 0.346 RESID 162 (P): ----- 0.132 ----- -1.198 -0.319 ----- DATA CS_STAT_INFO N RMS: 2.066 ppm Count: 148 Average Difference: 0.387 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 167 Average Difference: 0.065 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 150 Average Difference: 0.044 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 143 Average Difference: 0.073 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 154 Average Difference: -0.065 +/- 0.493 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 127.117 -1.223 RESID 2 (A): HA 4.192 4.192 4.673 -0.480 RESID 2 (A): CA 52.096 52.096 51.966 0.130 RESID 2 (A): CB 19.072 19.072 19.938 -0.866 RESID 2 (A): H 8.413 8.413 8.520 -0.107 RESID 3 (A): N 123.543 123.543 122.174 1.369 RESID 3 (A): HA 4.226 4.226 4.688 -0.462 RESID 3 (A): CA 51.943 51.943 51.431 0.512 RESID 3 (A): CB 18.992 18.992 20.437 -1.445 RESID 3 (A): H 8.233 8.233 8.123 0.110 RESID 4 (L): N 121.641 121.641 121.627 0.014 RESID 4 (L): HA 4.284 4.284 4.506 -0.222 RESID 4 (L): CA 53.885 53.885 54.423 -0.538 RESID 4 (L): CB 42.307 42.307 42.319 -0.012 RESID 4 (L): H 8.114 8.114 8.508 -0.394 RESID 5 (A): N 128.329 128.329 125.004 3.325 RESID 5 (A): HA 4.453 4.453 4.543 -0.090 RESID 5 (A): CA 50.164 50.164 50.277 -0.113 RESID 5 (A): CB 17.687 17.687 18.533 -0.846 RESID 5 (A): H 8.623 8.623 8.101 0.522 RESID 6 (P): HA 4.274 4.274 4.247 0.027 RESID 6 (P): CA 62.403 62.403 63.174 -0.771 RESID 6 (P): CB 32.105 32.105 32.010 0.095 RESID 7 (L): N 122.228 122.228 126.385 -4.157 RESID 7 (L): HA 4.324 4.324 4.671 -0.347 RESID 7 (L): CA 52.914 52.914 52.411 0.503 RESID 7 (L): CB 40.952 40.952 41.832 -0.880 RESID 7 (L): H 8.264 8.264 8.448 -0.184 RESID 8 (P): HA 4.745 4.745 4.637 0.108 RESID 9 (P): HA 4.200 4.200 4.301 -0.101 RESID 9 (P): CA 62.648 62.648 63.451 -0.803 RESID 9 (P): CB 31.646 31.646 32.120 -0.474 RESID 10 (L): N 125.824 125.824 125.033 0.791 RESID 10 (L): HA 3.742 3.742 4.268 -0.526 RESID 10 (L): CA 53.064 53.064 52.968 0.096 RESID 10 (L): CB 42.980 42.980 42.393 0.587 RESID 10 (L): H 8.172 8.172 8.122 0.050 RESID 11 (P): HA 4.175 4.175 4.478 -0.303 RESID 11 (P): CA 62.124 62.124 62.215 -0.091 RESID 11 (P): CB 32.442 32.442 32.645 -0.203 RESID 12 (A): N 128.292 128.292 125.507 2.785 RESID 12 (A): HA 3.920 3.920 4.000 -0.080 RESID 12 (A): CA 55.057 55.057 54.681 0.376 RESID 12 (A): CB 17.918 17.918 18.945 -1.027 RESID 12 (A): H 8.851 8.851 8.572 0.279 RESID 13 (Q): N 115.075 115.075 116.651 -1.576 RESID 13 (Q): HA 4.024 4.024 4.075 -0.051 RESID 13 (Q): CA 58.436 58.436 57.879 0.557 RESID 13 (Q): CB 28.058 28.058 28.475 -0.417 RESID 13 (Q): H 9.448 9.448 8.656 0.792 RESID 14 (F): N 116.832 116.832 115.075 1.757 RESID 14 (F): HA 4.865 4.865 4.738 0.127 RESID 14 (F): CA 52.224 52.224 56.387 -4.163 RESID 14 (F): CB 36.841 36.841 39.114 -2.273 RESID 14 (F): H 7.970 7.970 7.923 0.047 RESID 15 (K): N 120.886 120.886 121.883 -0.997 RESID 15 (K): HA 3.852 3.852 4.070 -0.218 RESID 15 (K): CA 60.248 60.248 58.988 1.260 RESID 15 (K): CB 32.137 32.137 31.714 0.423 RESID 15 (K): H 7.358 7.358 8.261 -0.903 RESID 16 (S): N 111.755 111.755 116.015 -4.260 RESID 16 (S): HA 4.321 4.321 4.328 -0.007 RESID 16 (S): CA 61.099 61.099 60.834 0.265 RESID 16 (S): CB 62.700 62.700 63.114 -0.414 RESID 16 (S): H 8.733 8.733 8.448 0.285 RESID 17 (I): N 113.676 113.676 113.050 0.626 RESID 17 (I): HA 6.002 6.002 5.034 0.968 RESID 17 (I): CA 60.675 60.675 59.542 1.133 RESID 17 (I): CB 37.907 37.907 37.580 0.327 RESID 17 (I): H 7.692 7.692 7.403 0.289 RESID 18 (Q): N 122.213 122.213 123.031 -0.818 RESID 18 (Q): HA 3.875 3.875 3.887 -0.012 RESID 18 (Q): CA 59.886 59.886 59.864 0.022 RESID 18 (Q): CB 29.027 29.027 28.739 0.288 RESID 18 (Q): H 7.810 7.810 7.410 0.400 RESID 19 (H): N 118.333 118.333 116.530 1.803 RESID 19 (H): HA 4.547 4.547 4.419 0.128 RESID 19 (H): CA 58.358 58.358 59.103 -0.745 RESID 19 (H): CB 30.164 30.164 29.186 0.978 RESID 19 (H): H 9.436 9.436 8.559 0.877 RESID 20 (H): N 124.401 124.401 119.025 5.376 RESID 20 (H): HA 3.958 3.958 4.354 -0.396 RESID 20 (H): CA 62.329 62.329 60.151 2.178 RESID 20 (H): CB 30.170 30.170 29.792 0.378 RESID 20 (H): H 8.456 8.456 8.044 0.412 RESID 21 (L): N 118.826 118.826 117.311 1.515 RESID 21 (L): HA 4.096 4.096 4.170 -0.074 RESID 21 (L): CA 57.730 57.730 58.747 -1.017 RESID 21 (L): CB 41.415 41.415 41.120 0.295 RESID 21 (L): H 8.028 8.028 8.113 -0.085 RESID 22 (R): N 121.674 121.674 119.923 1.751 RESID 22 (R): HA 4.227 4.227 4.000 0.227 RESID 22 (R): CA 59.535 59.535 59.960 -0.425 RESID 22 (R): CB 29.809 29.809 30.082 -0.273 RESID 22 (R): H 8.103 8.103 8.084 0.019 RESID 23 (T): N 116.419 116.419 115.990 0.429 RESID 23 (T): HA 4.113 4.113 4.405 -0.292 RESID 23 (T): CA 67.072 67.072 66.214 0.858 RESID 23 (T): CB 68.245 68.245 68.776 -0.531 RESID 23 (T): H 8.208 8.208 8.076 0.132 RESID 24 (A): N 125.741 125.741 124.062 1.679 RESID 24 (A): HA 3.928 3.928 4.050 -0.122 RESID 24 (A): CA 56.675 56.675 55.153 1.522 RESID 24 (A): CB 19.011 19.011 18.185 0.826 RESID 24 (A): H 8.149 8.149 7.786 0.363 RESID 25 (Q): N 115.916 115.916 117.901 -1.985 RESID 25 (Q): HA 4.375 4.375 4.062 0.313 RESID 25 (Q): CA 58.060 58.060 59.037 -0.977 RESID 25 (Q): CB 28.423 28.423 28.778 -0.355 RESID 25 (Q): H 7.785 7.785 8.413 -0.628 RESID 26 (E): N 117.821 117.821 116.712 1.109 RESID 26 (E): HA 4.089 4.089 4.167 -0.078 RESID 26 (E): CA 58.165 58.165 58.462 -0.297 RESID 26 (E): CB 29.323 29.323 29.539 -0.216 RESID 26 (E): H 8.457 8.457 7.808 0.649 RESID 27 (H): N 115.762 115.762 119.504 -3.742 RESID 27 (H): HA 4.380 4.380 4.467 -0.087 RESID 27 (H): CA 59.076 59.076 59.736 -0.660 RESID 27 (H): CB 29.049 29.049 29.872 -0.823 RESID 27 (H): H 7.962 7.962 8.295 -0.333 RESID 28 (D): N 123.640 123.640 120.848 2.792 RESID 28 (D): HA 4.332 4.332 4.369 -0.037 RESID 28 (D): CA 58.935 58.935 57.480 1.456 RESID 28 (D): CB 40.355 40.355 40.580 -0.225 RESID 28 (D): H 7.593 7.593 8.435 -0.842 RESID 29 (K): N 113.398 113.398 118.502 -5.104 RESID 29 (K): HA 4.395 4.395 4.179 0.216 RESID 29 (K): CA 56.654 56.654 58.081 -1.427 RESID 29 (K): CB 32.708 32.708 32.738 -0.030 RESID 29 (K): H 8.013 8.013 7.839 0.174 RESID 30 (R): N 117.542 117.542 118.964 -1.422 RESID 30 (R): HA 4.244 4.244 4.121 0.123 RESID 30 (R): CA 57.994 57.994 58.210 -0.216 RESID 30 (R): CB 32.658 32.658 31.000 1.657 RESID 30 (R): H 7.873 7.873 7.590 0.283 RESID 31 (D): N 112.265 112.265 114.859 -2.594 RESID 31 (D): HA 4.866 4.866 5.105 -0.239 RESID 31 (D): CA 52.200 52.200 53.060 -0.860 RESID 31 (D): CB 40.932 40.932 43.112 -2.180 RESID 31 (D): H 8.808 8.808 8.539 0.269 RESID 32 (P): HA 4.411 4.411 4.484 -0.073 RESID 32 (P): CA 63.963 63.963 65.038 -1.075 RESID 32 (P): CB 32.908 32.908 32.170 0.738 RESID 33 (V): N 117.414 117.414 120.107 -2.693 RESID 33 (V): HA 3.480 3.480 3.833 -0.353 RESID 33 (V): CA 66.518 66.518 66.484 0.034 RESID 33 (V): CB 31.120 31.120 31.212 -0.092 RESID 33 (V): H 7.656 7.656 8.210 -0.554 RESID 34 (V): N 120.456 120.456 119.519 0.937 RESID 34 (V): HA 3.561 3.561 3.828 -0.267 RESID 34 (V): CA 66.828 66.828 66.434 0.394 RESID 34 (V): CB 32.442 32.442 30.709 1.733 RESID 34 (V): H 7.234 7.234 7.916 -0.682 RESID 35 (A): N 121.869 121.869 123.095 -1.226 RESID 35 (A): HA 3.909 3.909 4.044 -0.135 RESID 35 (A): CA 56.024 56.024 55.271 0.753 RESID 35 (A): CB 19.264 19.264 18.362 0.902 RESID 35 (A): H 8.096 8.096 7.849 0.247 RESID 36 (Y): N 117.995 117.995 120.744 -2.749 RESID 36 (Y): HA 3.826 3.826 3.999 -0.173 RESID 36 (Y): CA 62.044 62.044 62.547 -0.503 RESID 36 (Y): CB 38.136 38.136 38.568 -0.432 RESID 36 (Y): H 8.271 8.271 8.186 0.085 RESID 37 (Y): N 116.773 116.773 117.848 -1.075 RESID 37 (Y): HA 4.046 4.046 4.276 -0.230 RESID 37 (Y): CA 63.831 63.831 62.680 1.151 RESID 37 (Y): CB 37.749 37.749 38.342 -0.592 RESID 37 (Y): H 8.213 8.213 8.120 0.093 RESID 38 (C): N 116.194 116.194 118.219 -2.025 RESID 38 (C): HA 4.370 4.370 4.211 0.159 RESID 38 (C): CA 64.389 64.389 63.343 1.046 RESID 38 (C): CB 27.945 27.945 26.224 1.721 RESID 38 (C): H 8.695 8.695 8.871 -0.176 RESID 39 (R): N 117.023 117.023 119.952 -2.929 RESID 39 (R): HA 3.804 3.804 4.032 -0.228 RESID 39 (R): CA 60.198 60.198 59.446 0.752 RESID 39 (R): H 7.005 7.005 8.185 -1.180 RESID 40 (L): N 123.317 123.317 121.689 1.628 RESID 40 (L): HA 3.813 3.813 3.873 -0.060 RESID 40 (L): CA 58.181 58.181 57.788 0.394 RESID 40 (L): CB 42.085 42.085 41.524 0.561 RESID 40 (L): H 8.326 8.326 7.639 0.687 RESID 41 (Y): N 118.320 118.320 119.919 -1.599 RESID 41 (Y): HA 3.732 3.732 4.011 -0.279 RESID 41 (Y): CA 61.418 61.418 60.749 0.668 RESID 41 (Y): CB 38.953 38.953 38.064 0.889 RESID 41 (Y): H 8.533 8.533 7.990 0.543 RESID 42 (A): N 123.644 123.644 121.543 2.101 RESID 42 (A): HA 3.482 3.482 3.507 -0.025 RESID 42 (A): CA 55.157 55.157 54.903 0.254 RESID 42 (A): CB 18.413 18.413 18.232 0.181 RESID 42 (A): H 7.962 7.962 7.899 0.063 RESID 43 (M): N 117.932 117.932 118.389 -0.457 RESID 43 (M): HA 3.696 3.696 3.929 -0.233 RESID 43 (M): CA 58.675 58.675 59.581 -0.906 RESID 43 (M): H 8.433 8.433 8.102 0.331 RESID 44 (Q): N 116.738 116.738 117.823 -1.085 RESID 44 (Q): HA 3.773 3.773 3.936 -0.163 RESID 44 (Q): CA 58.924 58.924 58.961 -0.037 RESID 44 (Q): CB 27.921 27.921 28.580 -0.659 RESID 44 (Q): H 8.307 8.307 7.954 0.353 RESID 45 (T): N 116.249 116.249 115.760 0.489 RESID 45 (T): HA 3.479 3.479 3.846 -0.367 RESID 45 (T): CA 66.529 66.529 66.695 -0.166 RESID 45 (T): CB 67.635 67.635 67.995 -0.360 RESID 45 (T): H 7.954 7.954 7.575 0.379 RESID 46 (G): N 110.016 110.016 109.845 0.171 RESID 46 (G): CA 46.653 46.653 47.243 -0.590 RESID 46 (G): H 8.429 8.429 8.208 0.221 RESID 47 (M): N 118.040 118.040 119.825 -1.785 RESID 47 (M): HA 3.876 3.876 4.378 -0.502 RESID 47 (M): CA 58.136 58.136 58.196 -0.060 RESID 47 (M): CB 32.445 32.445 32.168 0.277 RESID 47 (M): H 8.160 8.160 8.202 -0.042 RESID 48 (K): N 116.712 116.712 119.050 -2.338 RESID 48 (K): HA 4.012 4.012 4.024 -0.012 RESID 48 (K): CA 57.945 57.945 58.727 -0.782 RESID 48 (K): CB 32.533 32.533 32.278 0.255 RESID 48 (K): H 6.958 6.958 7.654 -0.696 RESID 49 (I): N 120.903 120.903 117.441 3.462 RESID 49 (I): HA 3.718 3.718 3.803 -0.085 RESID 49 (I): CA 64.863 64.863 63.589 1.274 RESID 49 (I): CB 39.087 39.087 38.474 0.613 RESID 49 (I): H 7.609 7.609 7.386 0.223 RESID 50 (D): N 115.959 115.959 119.337 -3.378 RESID 50 (D): HA 4.488 4.488 4.990 -0.502 RESID 50 (D): CA 55.393 55.393 53.212 2.181 RESID 50 (D): CB 40.952 40.952 41.716 -0.764 RESID 50 (D): H 8.214 8.214 7.683 0.531 RESID 51 (S): N 115.917 115.917 119.749 -3.832 RESID 51 (S): HA 4.566 4.566 4.293 0.273 RESID 51 (S): CA 56.544 56.544 60.459 -3.915 RESID 51 (S): CB 64.126 64.126 63.916 0.210 RESID 51 (S): H 8.438 8.438 8.592 -0.154 RESID 52 (K): N 122.213 122.213 122.238 -0.025 RESID 52 (K): HA 4.438 4.438 4.583 -0.145 RESID 52 (K): CB 35.344 35.344 33.749 1.595 RESID 52 (K): H 8.937 8.937 8.130 0.807 RESID 53 (T): N 122.291 122.291 120.188 2.103 RESID 53 (T): HA 4.273 4.273 4.765 -0.492 RESID 53 (T): CA 61.837 61.837 59.689 2.148 RESID 53 (T): CB 68.067 68.067 69.529 -1.462 RESID 53 (T): H 9.437 9.437 8.293 1.144 RESID 54 (P): HA 4.050 4.050 4.117 -0.067 RESID 54 (P): CA 66.870 66.870 65.603 1.267 RESID 54 (P): CB 31.670 31.670 31.911 -0.241 RESID 55 (E): N 116.532 116.532 117.127 -0.595 RESID 55 (E): HA 4.024 4.024 4.222 -0.198 RESID 55 (E): CA 59.870 59.870 58.430 1.440 RESID 55 (E): CB 28.759 28.759 29.696 -0.937 RESID 55 (E): H 9.352 9.352 8.554 0.798 RESID 56 (C): N 119.066 119.066 118.932 0.134 RESID 56 (C): HA 3.759 3.759 3.973 -0.214 RESID 56 (C): CA 63.167 63.167 62.901 0.266 RESID 56 (C): CB 26.891 26.891 27.127 -0.236 RESID 56 (C): H 7.126 7.126 8.307 -1.181 RESID 57 (R): N 119.779 119.779 120.862 -1.083 RESID 57 (R): HA 3.876 3.876 3.853 0.023 RESID 57 (R): CA 60.025 60.025 59.829 0.196 RESID 57 (R): H 8.252 8.252 8.980 -0.728 RESID 58 (K): N 119.155 119.155 118.375 0.780 RESID 58 (K): HA 4.056 4.056 3.955 0.101 RESID 58 (K): CA 59.205 59.205 59.518 -0.313 RESID 58 (K): CB 32.127 32.127 32.151 -0.024 RESID 58 (K): H 8.394 8.394 7.714 0.680 RESID 59 (F): N 119.989 119.989 120.792 -0.803 RESID 59 (F): HA 3.748 3.748 4.087 -0.339 RESID 59 (F): CA 63.103 63.103 61.108 1.995 RESID 59 (F): CB 39.644 39.644 38.684 0.960 RESID 59 (F): H 7.720 7.720 7.788 -0.068 RESID 60 (L): N 117.203 117.203 119.071 -1.868 RESID 60 (L): HA 3.991 3.991 3.602 0.389 RESID 60 (L): CA 57.969 57.969 58.169 -0.200 RESID 60 (L): CB 41.187 41.187 41.448 -0.261 RESID 60 (L): H 8.685 8.685 8.219 0.466 RESID 61 (S): N 114.724 114.724 114.665 0.059 RESID 61 (S): HA 4.188 4.188 4.036 0.152 RESID 61 (S): CA 61.650 61.650 61.765 -0.115 RESID 61 (S): CB 62.589 62.589 62.914 -0.325 RESID 61 (S): H 8.107 8.107 8.447 -0.340 RESID 62 (K): N 120.164 120.164 122.027 -1.863 RESID 62 (K): HA 4.147 4.147 3.966 0.181 RESID 62 (K): CA 57.139 57.139 59.066 -1.927 RESID 62 (K): CB 30.881 30.881 32.071 -1.190 RESID 62 (K): H 7.541 7.541 8.137 -0.596 RESID 63 (L): N 123.446 123.446 121.316 2.130 RESID 63 (L): HA 3.926 3.926 3.843 0.083 RESID 63 (L): CA 57.709 57.709 57.715 -0.006 RESID 63 (L): CB 41.222 41.222 41.306 -0.083 RESID 63 (L): H 8.238 8.238 8.126 0.112 RESID 64 (M): N 120.864 120.864 117.939 2.925 RESID 64 (M): HA 4.143 4.143 4.063 0.080 RESID 64 (M): CA 58.644 58.644 58.447 0.197 RESID 64 (M): CB 31.625 31.625 31.447 0.178 RESID 64 (M): H 8.608 8.608 8.072 0.536 RESID 65 (D): N 119.121 119.121 119.694 -0.573 RESID 65 (D): HA 4.373 4.373 4.352 0.021 RESID 65 (D): CA 57.390 57.390 57.627 -0.237 RESID 65 (D): CB 39.956 39.956 40.405 -0.449 RESID 65 (D): H 7.857 7.857 8.233 -0.376 RESID 66 (Q): N 119.748 119.748 119.216 0.532 RESID 66 (Q): HA 4.084 4.084 4.001 0.083 RESID 66 (Q): CB 28.222 28.222 28.799 -0.577 RESID 66 (Q): H 7.703 7.703 7.720 -0.017 RESID 67 (L): N 120.349 120.349 120.691 -0.342 RESID 67 (L): HA 3.890 3.890 3.890 -0.000 RESID 67 (L): CA 58.914 58.914 58.416 0.498 RESID 67 (L): H 8.356 8.356 7.738 0.618 RESID 68 (E): N 118.268 118.268 119.104 -0.836 RESID 68 (E): HA 4.018 4.018 4.010 0.008 RESID 68 (E): CA 59.174 59.174 59.068 0.106 RESID 68 (E): CB 29.419 29.419 28.651 0.768 RESID 68 (E): H 8.547 8.547 7.941 0.606 RESID 69 (A): N 122.349 122.349 122.929 -0.580 RESID 69 (A): HA 4.126 4.126 4.140 -0.014 RESID 69 (A): CA 54.937 54.937 54.931 0.006 RESID 69 (A): CB 18.147 18.147 18.194 -0.047 RESID 69 (A): H 7.853 7.853 7.663 0.190 RESID 70 (L): N 120.257 120.257 119.300 0.957 RESID 70 (L): HA 4.016 4.016 4.018 -0.002 RESID 70 (L): CA 57.750 57.750 58.206 -0.457 RESID 70 (L): CB 42.623 42.623 41.111 1.512 RESID 70 (L): H 8.553 8.553 7.835 0.718 RESID 71 (K): HA 3.431 3.431 3.796 -0.365 RESID 71 (K): CB 32.132 32.132 32.307 -0.175 RESID 71 (K): H 8.636 8.636 7.918 0.718 RESID 72 (K): N 117.417 117.417 118.855 -1.438 RESID 72 (K): HA 4.007 4.007 4.024 -0.017 RESID 72 (K): CA 58.936 58.936 58.740 0.196 RESID 72 (K): H 7.620 7.620 7.738 -0.118 RESID 73 (Q): N 119.180 119.180 118.470 0.710 RESID 73 (Q): HA 4.027 4.027 4.077 -0.050 RESID 73 (Q): CA 58.084 58.084 58.435 -0.351 RESID 73 (Q): CB 29.044 29.044 28.818 0.226 RESID 73 (Q): H 7.798 7.798 7.861 -0.063 RESID 74 (L): N 118.230 118.230 116.094 2.136 RESID 74 (L): HA 4.258 4.258 4.293 -0.035 RESID 74 (L): CA 55.050 55.050 55.498 -0.448 RESID 74 (L): CB 42.380 42.380 42.822 -0.442 RESID 74 (L): H 8.050 8.050 7.873 0.177 RESID 75 (G): N 106.441 106.441 108.095 -1.654 RESID 75 (G): CA 47.098 47.098 46.383 0.715 RESID 75 (G): H 7.420 7.420 8.570 -1.150 RESID 76 (D): N 121.520 121.520 126.854 -5.334 RESID 76 (D): HA 4.533 4.533 4.811 -0.278 RESID 76 (D): CA 53.148 53.148 53.458 -0.310 RESID 76 (D): CB 39.714 39.714 39.787 -0.073 RESID 76 (D): H 8.332 8.332 8.234 0.098 RESID 77 (N): N 121.250 121.250 121.121 0.129 RESID 77 (N): HA 4.489 4.489 4.887 -0.398 RESID 77 (N): CA 54.063 54.063 51.712 2.351 RESID 77 (N): CB 40.058 40.058 41.657 -1.599 RESID 77 (N): H 7.725 7.725 7.833 -0.108 RESID 78 (E): N 129.390 129.390 126.424 2.966 RESID 78 (E): HA 4.225 4.225 3.995 0.230 RESID 78 (E): CA 58.888 58.888 60.179 -1.291 RESID 78 (E): CB 29.698 29.698 29.965 -0.267 RESID 78 (E): H 9.282 9.282 9.043 0.239 RESID 79 (A): N 116.576 116.576 122.265 -5.689 RESID 79 (A): HA 4.079 4.079 4.202 -0.123 RESID 79 (A): CA 53.222 53.222 55.308 -2.086 RESID 79 (A): CB 19.347 19.347 18.616 0.732 RESID 79 (A): H 8.285 8.285 8.170 0.115 RESID 80 (I): N 116.410 116.410 116.597 -0.187 RESID 80 (I): HA 4.043 4.043 3.722 0.321 RESID 80 (I): CA 59.695 59.695 63.819 -4.124 RESID 80 (I): CB 36.642 36.642 37.320 -0.678 RESID 80 (I): H 7.857 7.857 7.803 0.054 RESID 81 (T): N 110.649 110.649 110.204 0.445 RESID 81 (T): HA 4.079 4.079 4.127 -0.048 RESID 81 (T): CA 63.509 63.509 63.649 -0.140 RESID 81 (T): CB 68.764 68.764 69.524 -0.760 RESID 81 (T): H 7.869 7.869 7.983 -0.114 RESID 82 (Q): N 120.522 120.522 122.055 -1.533 RESID 82 (Q): HA 4.743 4.743 4.620 0.123 RESID 82 (Q): CB 29.184 29.184 29.801 -0.617 RESID 82 (Q): H 8.016 8.016 8.024 -0.008 RESID 83 (E): N 126.907 126.907 124.141 2.766 RESID 83 (E): HA 4.011 4.011 4.315 -0.304 RESID 83 (E): CA 60.736 60.736 59.350 1.386 RESID 83 (E): CB 29.353 29.353 29.657 -0.304 RESID 83 (E): H 9.146 9.146 8.990 0.156 RESID 84 (I): N 115.693 115.693 116.438 -0.745 RESID 84 (I): HA 3.764 3.764 3.896 -0.132 RESID 84 (I): CA 63.908 63.908 64.319 -0.411 RESID 84 (I): CB 37.762 37.762 37.076 0.686 RESID 84 (I): H 8.460 8.460 7.777 0.683 RESID 85 (V): N 123.415 123.415 121.252 2.163 RESID 85 (V): HA 3.714 3.714 3.657 0.057 RESID 85 (V): CA 65.226 65.226 66.306 -1.080 RESID 85 (V): CB 31.142 31.142 31.321 -0.179 RESID 85 (V): H 7.034 7.034 7.854 -0.820 RESID 86 (G): N 110.422 110.422 107.063 3.359 RESID 86 (G): CA 49.167 49.167 47.177 1.990 RESID 86 (G): H 8.139 8.139 7.934 0.205 RESID 87 (C): N 121.087 121.087 121.300 -0.213 RESID 87 (C): HA 2.923 2.923 3.670 -0.747 RESID 87 (C): CA 62.064 62.064 63.580 -1.516 RESID 87 (C): CB 25.682 25.682 26.959 -1.277 RESID 87 (C): H 8.052 8.052 8.121 -0.069 RESID 88 (A): N 119.739 119.739 121.684 -1.945 RESID 88 (A): HA 4.109 4.109 3.912 0.197 RESID 88 (A): CA 54.895 54.895 54.898 -0.002 RESID 88 (A): CB 17.680 17.680 17.940 -0.260 RESID 88 (A): H 7.230 7.230 7.992 -0.762 RESID 89 (H): N 118.056 118.056 119.244 -1.188 RESID 89 (H): HA 4.172 4.172 4.229 -0.057 RESID 89 (H): CA 59.587 59.587 60.297 -0.710 RESID 89 (H): CB 30.446 30.446 30.088 0.358 RESID 89 (H): H 8.190 8.190 7.819 0.371 RESID 90 (L): N 120.375 120.375 119.446 0.929 RESID 90 (L): HA 3.953 3.953 4.095 -0.142 RESID 90 (L): CA 57.959 57.959 58.273 -0.314 RESID 90 (L): CB 41.434 41.434 41.501 -0.067 RESID 90 (L): H 8.115 8.115 8.079 0.036 RESID 91 (E): N 119.711 119.711 119.645 0.066 RESID 91 (E): HA 3.801 3.801 3.766 0.035 RESID 91 (E): CA 60.130 60.130 59.984 0.146 RESID 91 (E): CB 29.870 29.870 29.473 0.397 RESID 91 (E): H 9.186 9.186 8.165 1.021 RESID 92 (N): N 116.626 116.626 117.606 -0.980 RESID 92 (N): HA 4.411 4.411 4.365 0.046 RESID 92 (N): CA 56.280 56.280 56.140 0.140 RESID 92 (N): CB 38.464 38.464 38.527 -0.063 RESID 92 (N): H 8.392 8.392 8.016 0.376 RESID 93 (Y): N 121.123 121.123 120.629 0.494 RESID 93 (Y): HA 4.465 4.465 4.019 0.446 RESID 93 (Y): CA 59.339 59.339 61.191 -1.852 RESID 93 (Y): CB 38.593 38.593 38.196 0.397 RESID 93 (Y): H 7.742 7.742 7.680 0.062 RESID 94 (A): N 120.589 120.589 121.443 -0.854 RESID 94 (A): HA 3.742 3.742 4.016 -0.274 RESID 94 (A): CA 55.340 55.340 55.246 0.094 RESID 94 (A): CB 17.779 17.779 18.396 -0.617 RESID 94 (A): H 8.811 8.811 8.134 0.677 RESID 95 (L): HA 4.132 4.132 4.009 0.123 RESID 95 (L): CB 40.964 40.964 40.845 0.119 RESID 95 (L): H 8.345 8.345 7.913 0.431 RESID 96 (K): N 119.704 119.704 119.670 0.034 RESID 96 (K): HA 3.971 3.971 3.989 -0.018 RESID 96 (K): CA 59.877 59.877 59.842 0.035 RESID 96 (K): CB 32.096 32.096 32.240 -0.144 RESID 96 (K): H 8.057 8.057 7.871 0.186 RESID 97 (M): N 119.269 119.269 118.643 0.626 RESID 97 (M): HA 4.146 4.146 4.253 -0.107 RESID 97 (M): CA 59.020 59.020 58.239 0.782 RESID 97 (M): CB 32.949 32.949 32.620 0.329 RESID 97 (M): H 7.791 7.791 7.781 0.010 RESID 98 (F): N 120.493 120.493 121.415 -0.922 RESID 98 (F): HA 3.686 3.686 3.694 -0.008 RESID 98 (F): CA 62.257 62.257 62.234 0.023 RESID 98 (F): CB 39.929 39.929 38.975 0.954 RESID 98 (F): H 8.584 8.584 8.524 0.060 RESID 99 (L): N 118.196 118.196 118.871 -0.675 RESID 99 (L): HA 3.923 3.923 3.935 -0.012 RESID 99 (L): CA 57.670 57.670 58.312 -0.642 RESID 99 (L): CB 41.371 41.371 41.770 -0.399 RESID 99 (L): H 9.148 9.148 8.408 0.740 RESID 100 (Y): N 119.695 119.695 120.296 -0.601 RESID 100 (Y): HA 4.179 4.179 3.905 0.274 RESID 100 (Y): CA 60.511 60.511 62.066 -1.555 RESID 100 (Y): CB 37.397 37.397 38.229 -0.832 RESID 100 (Y): H 7.699 7.699 7.950 -0.251 RESID 101 (A): N 123.078 123.078 121.335 1.743 RESID 101 (A): HA 2.916 2.916 3.870 -0.954 RESID 101 (A): CA 55.042 55.042 54.789 0.253 RESID 101 (A): CB 16.049 16.049 17.544 -1.495 RESID 101 (A): H 7.385 7.385 8.186 -0.801 RESID 102 (D): N 117.073 117.073 118.576 -1.503 RESID 102 (D): HA 4.287 4.287 4.389 -0.102 RESID 102 (D): CA 57.049 57.049 57.033 0.016 RESID 102 (D): CB 42.898 42.898 40.759 2.139 RESID 102 (D): H 8.539 8.539 7.732 0.807 RESID 103 (N): N 116.630 116.630 118.047 -1.417 RESID 103 (N): HA 4.264 4.264 4.354 -0.090 RESID 103 (N): CA 56.386 56.386 55.851 0.535 RESID 103 (N): CB 38.332 38.332 38.212 0.120 RESID 103 (N): H 7.970 7.970 8.350 -0.380 RESID 104 (E): N 118.811 118.811 120.054 -1.243 RESID 104 (E): HA 3.619 3.619 3.796 -0.177 RESID 104 (E): CA 58.982 58.982 59.092 -0.110 RESID 104 (E): H 7.474 7.474 7.899 -0.425 RESID 105 (D): N 120.013 120.013 119.768 0.245 RESID 105 (D): HA 3.818 3.818 4.310 -0.492 RESID 105 (D): CA 57.508 57.508 57.058 0.450 RESID 105 (D): CB 43.738 43.738 41.135 2.603 RESID 105 (D): H 8.212 8.212 7.738 0.474 RESID 106 (R): N 116.747 116.747 119.838 -3.091 RESID 106 (R): HA 3.804 3.804 4.157 -0.353 RESID 106 (R): CA 59.150 59.150 58.016 1.135 RESID 106 (R): CB 30.083 30.083 30.153 -0.070 RESID 106 (R): H 8.532 8.532 7.879 0.653 RESID 107 (A): N 119.388 119.388 119.235 0.153 RESID 107 (A): HA 4.232 4.232 4.143 0.089 RESID 107 (A): CA 51.407 51.407 52.679 -1.272 RESID 107 (A): CB 18.572 18.572 18.794 -0.222 RESID 107 (A): H 7.302 7.302 7.459 -0.157 RESID 108 (G): N 108.840 108.840 106.532 2.308 RESID 108 (G): CA 45.735 45.735 44.697 1.038 RESID 108 (G): H 7.905 7.905 7.612 0.293 RESID 109 (R): N 121.140 121.140 119.723 1.417 RESID 109 (R): HA 4.126 4.126 4.379 -0.253 RESID 109 (R): CA 55.361 55.361 54.547 0.814 RESID 109 (R): H 7.642 7.642 7.036 0.606 RESID 110 (F): N 119.534 119.534 118.722 0.812 RESID 110 (F): HA 4.950 4.950 4.921 0.029 RESID 110 (F): CA 55.415 55.415 57.034 -1.619 RESID 110 (F): H 7.644 7.644 8.407 -0.763 RESID 111 (H): N 116.408 116.408 120.289 -3.881 RESID 111 (H): HA 4.757 4.757 4.866 -0.109 RESID 111 (H): CB 32.022 32.022 34.128 -2.106 RESID 111 (H): H 6.789 6.789 8.572 -1.783 RESID 112 (K): N 119.836 119.836 121.518 -1.682 RESID 112 (K): HA 4.059 4.059 4.003 0.056 RESID 112 (K): H 8.267 8.267 8.880 -0.613 RESID 113 (N): N 118.047 118.047 117.550 0.497 RESID 113 (N): HA 4.737 4.737 4.518 0.219 RESID 113 (N): CB 38.295 38.295 37.180 1.115 RESID 113 (N): H 8.831 8.831 8.339 0.492 RESID 114 (M): N 119.081 119.081 121.217 -2.136 RESID 114 (M): HA 4.379 4.379 4.319 0.060 RESID 114 (M): CA 58.194 58.194 59.391 -1.196 RESID 114 (M): H 8.520 8.520 7.901 0.619 RESID 115 (I): N 125.193 125.193 119.865 5.328 RESID 115 (I): HA 3.651 3.651 3.705 -0.054 RESID 115 (I): CA 66.869 66.869 65.544 1.325 RESID 115 (I): CB 39.162 39.162 37.582 1.580 RESID 115 (I): H 7.737 7.737 7.794 -0.057 RESID 116 (K): N 118.190 118.190 120.232 -2.042 RESID 116 (K): HA 4.150 4.150 3.977 0.173 RESID 116 (K): CA 59.379 59.379 59.962 -0.583 RESID 116 (K): CB 32.097 32.097 32.283 -0.186 RESID 116 (K): H 8.393 8.393 8.032 0.361 RESID 117 (S): N 117.471 117.471 115.355 2.116 RESID 117 (S): HA 4.096 4.096 4.188 -0.092 RESID 117 (S): CA 63.167 63.167 62.040 1.127 RESID 117 (S): CB 63.135 63.135 63.042 0.093 RESID 117 (S): H 8.138 8.138 8.169 -0.031 RESID 118 (F): N 121.885 121.885 121.424 0.461 RESID 118 (F): HA 4.408 4.408 4.216 0.192 RESID 118 (F): CA 61.176 61.176 61.481 -0.305 RESID 118 (F): CB 38.889 38.889 38.976 -0.087 RESID 118 (F): H 8.168 8.168 8.225 -0.057 RESID 119 (Y): N 118.356 118.356 120.468 -2.112 RESID 119 (Y): HA 3.935 3.935 4.103 -0.168 RESID 119 (Y): CA 62.261 62.261 62.241 0.020 RESID 119 (Y): CB 38.498 38.498 38.117 0.382 RESID 119 (Y): H 8.693 8.693 8.883 -0.190 RESID 120 (T): N 117.468 117.468 116.282 1.186 RESID 120 (T): HA 3.705 3.705 3.816 -0.111 RESID 120 (T): CA 67.393 67.393 67.089 0.304 RESID 120 (T): CB 68.041 68.041 68.167 -0.126 RESID 120 (T): H 9.582 9.582 8.271 1.311 RESID 121 (A): N 124.210 124.210 124.482 -0.272 RESID 121 (A): HA 3.940 3.940 3.960 -0.020 RESID 121 (A): CA 56.508 56.508 55.304 1.204 RESID 121 (A): CB 17.325 17.325 18.097 -0.772 RESID 121 (A): H 8.444 8.444 7.771 0.673 RESID 122 (S): N 111.334 111.334 115.307 -3.973 RESID 122 (S): HA 4.009 4.009 4.101 -0.092 RESID 122 (S): CA 62.531 62.531 61.907 0.624 RESID 122 (S): CB 63.051 63.051 63.064 -0.013 RESID 122 (S): H 7.724 7.724 7.975 -0.251 RESID 123 (L): N 122.307 122.307 122.529 -0.222 RESID 123 (L): HA 4.092 4.092 3.992 0.100 RESID 123 (L): CA 57.100 57.100 57.645 -0.545 RESID 123 (L): CB 41.615 41.615 41.665 -0.050 RESID 123 (L): H 7.507 7.507 7.536 -0.029 RESID 124 (L): N 117.851 117.851 120.554 -2.703 RESID 124 (L): HA 3.935 3.935 4.008 -0.073 RESID 124 (L): CA 56.967 56.967 57.963 -0.996 RESID 124 (L): CB 41.832 41.832 42.022 -0.190 RESID 124 (L): H 8.457 8.457 8.136 0.321 RESID 125 (I): N 118.695 118.695 119.923 -1.228 RESID 125 (I): HA 3.718 3.718 3.435 0.283 RESID 125 (I): CA 65.097 65.097 65.868 -0.771 RESID 125 (I): CB 36.775 36.775 37.524 -0.749 RESID 125 (I): H 7.766 7.766 8.311 -0.545 RESID 126 (D): N 117.428 117.428 120.180 -2.752 RESID 126 (D): HA 4.128 4.128 4.244 -0.116 RESID 126 (D): CA 57.998 57.998 57.179 0.819 RESID 126 (D): CB 39.372 39.372 40.003 -0.631 RESID 126 (D): H 7.288 7.288 7.694 -0.406 RESID 127 (V): N 120.003 120.003 117.432 2.571 RESID 127 (V): HA 2.992 2.992 3.668 -0.676 RESID 127 (V): CA 65.615 65.615 65.388 0.227 RESID 127 (V): CB 30.498 30.498 31.860 -1.362 RESID 127 (V): H 7.366 7.366 7.385 -0.019 RESID 128 (I): N 117.743 117.743 116.589 1.154 RESID 128 (I): HA 3.956 3.956 4.046 -0.090 RESID 128 (I): CA 64.219 64.219 63.108 1.111 RESID 128 (I): CB 37.930 37.930 38.431 -0.501 RESID 128 (I): H 7.727 7.727 7.413 0.314 RESID 129 (T): N 114.535 114.535 115.906 -1.371 RESID 129 (T): HA 4.638 4.638 4.120 0.518 RESID 129 (T): CA 64.808 64.808 66.278 -1.470 RESID 129 (T): CB 69.759 69.759 68.606 1.153 RESID 129 (T): H 7.873 7.873 8.044 -0.171 RESID 130 (V): N 118.351 118.351 118.424 -0.073 RESID 130 (V): HA 4.014 4.014 3.846 0.168 RESID 130 (V): CA 64.220 64.220 65.106 -0.886 RESID 130 (V): CB 31.307 31.307 30.655 0.651 RESID 130 (V): H 8.381 8.381 7.706 0.675 RESID 131 (F): N 117.227 117.227 120.877 -3.650 RESID 131 (F): HA 4.567 4.567 4.317 0.250 RESID 131 (F): CA 57.840 57.840 60.762 -2.922 RESID 131 (F): CB 39.029 39.029 39.276 -0.247 RESID 131 (F): H 7.638 7.638 7.940 -0.302 RESID 132 (G): N 106.811 106.811 104.759 2.052 RESID 132 (G): CA 43.921 43.921 45.065 -1.144 RESID 132 (G): H 7.433 7.433 8.082 -0.649 RESID 133 (E): N 119.340 119.340 120.957 -1.617 RESID 133 (E): HA 4.082 4.082 4.588 -0.506 RESID 133 (E): CA 56.504 56.504 55.289 1.215 RESID 133 (E): CB 30.184 30.184 30.157 0.027 RESID 133 (E): H 8.278 8.278 8.311 -0.033 RESID 134 (L): N 122.134 122.134 126.539 -4.405 RESID 134 (L): HA 4.405 4.405 4.654 -0.249 RESID 134 (L): CA 54.169 54.169 54.296 -0.127 RESID 134 (L): CB 43.997 43.997 43.724 0.274 RESID 134 (L): H 8.410 8.410 8.408 0.002 RESID 135 (T): N 112.032 112.032 117.372 -5.340 RESID 135 (T): HA 4.220 4.220 4.437 -0.217 RESID 135 (T): CA 60.449 60.449 60.611 -0.162 RESID 135 (T): CB 70.386 70.386 71.055 -0.669 RESID 135 (T): H 8.192 8.192 8.141 0.051 RESID 136 (D): N 121.429 121.429 125.430 -4.001 RESID 136 (D): HA 4.191 4.191 4.250 -0.059 RESID 136 (D): CA 57.415 57.415 57.206 0.209 RESID 136 (D): CB 40.518 40.518 40.400 0.118 RESID 136 (D): H 8.793 8.793 8.749 0.044 RESID 137 (E): N 117.727 117.727 120.539 -2.812 RESID 137 (E): HA 3.670 3.670 3.624 0.046 RESID 137 (E): CA 59.503 59.503 59.920 -0.417 RESID 137 (E): CB 29.175 29.175 29.108 0.067 RESID 137 (E): H 8.427 8.427 7.795 0.632 RESID 138 (N): N 118.528 118.528 116.517 2.011 RESID 138 (N): HA 4.488 4.488 4.249 0.239 RESID 138 (N): CA 55.536 55.536 55.493 0.043 RESID 138 (N): CB 37.903 37.903 38.250 -0.347 RESID 138 (N): H 7.504 7.504 8.285 -0.781 RESID 139 (V): N 122.269 122.269 120.711 1.558 RESID 139 (V): HA 3.383 3.383 3.545 -0.162 RESID 139 (V): CA 67.168 67.168 66.411 0.757 RESID 139 (V): CB 31.765 31.765 31.237 0.528 RESID 139 (V): H 8.249 8.249 7.621 0.628 RESID 140 (K): HA 3.947 3.947 3.987 -0.040 RESID 140 (K): CA 59.691 59.691 59.958 -0.267 RESID 140 (K): CB 32.044 32.044 32.137 -0.093 RESID 140 (K): H 7.994 7.994 8.545 -0.551 RESID 141 (H): N 117.389 117.389 117.745 -0.356 RESID 141 (H): HA 4.296 4.296 4.648 -0.352 RESID 141 (H): CA 57.657 57.657 58.079 -0.422 RESID 141 (H): CB 28.500 28.500 29.361 -0.861 RESID 141 (H): H 8.491 8.491 7.633 0.858 RESID 142 (R): HA 3.728 3.728 4.015 -0.287 RESID 142 (R): CA 61.356 61.356 60.101 1.255 RESID 142 (R): H 8.529 8.529 8.013 0.516 RESID 143 (K): N 117.710 117.710 118.380 -0.670 RESID 143 (K): HA 4.050 4.050 3.655 0.395 RESID 143 (K): CA 59.368 59.368 59.332 0.036 RESID 143 (K): CB 32.794 32.794 32.213 0.581 RESID 143 (K): H 7.664 7.664 7.721 -0.057 RESID 144 (Y): HA 4.275 4.275 4.303 -0.028 RESID 144 (Y): CA 62.445 62.445 61.773 0.672 RESID 144 (Y): CB 39.542 39.542 38.664 0.878 RESID 144 (Y): H 8.269 8.269 8.432 -0.163 RESID 145 (A): N 118.744 118.744 121.025 -2.281 RESID 145 (A): HA 3.667 3.667 3.333 0.334 RESID 145 (A): CA 54.777 54.777 54.894 -0.117 RESID 145 (A): CB 18.761 18.761 18.128 0.633 RESID 145 (A): H 8.825 8.825 8.794 0.031 RESID 146 (R): N 116.092 116.092 118.763 -2.671 RESID 146 (R): HA 3.865 3.865 3.961 -0.096 RESID 146 (R): CA 59.666 59.666 59.310 0.356 RESID 146 (R): CB 30.400 30.400 29.424 0.976 RESID 146 (R): H 8.024 8.024 7.830 0.194 RESID 147 (W): N 119.666 119.666 119.553 0.113 RESID 147 (W): HA 4.224 4.224 4.511 -0.287 RESID 147 (W): CA 60.996 60.996 59.529 1.467 RESID 147 (W): CB 28.593 28.593 28.774 -0.181 RESID 147 (W): H 8.014 8.014 7.720 0.294 RESID 148 (K): N 118.775 118.775 119.633 -0.858 RESID 148 (K): HA 3.212 3.212 3.843 -0.631 RESID 148 (K): CA 58.399 58.399 59.288 -0.889 RESID 148 (K): CB 30.846 30.846 31.678 -0.832 RESID 148 (K): H 8.619 8.619 7.993 0.626 RESID 149 (A): HA 3.889 3.889 4.140 -0.251 RESID 149 (A): CA 55.906 55.906 55.535 0.371 RESID 149 (A): CB 18.443 18.443 18.312 0.131 RESID 149 (A): H 7.813 7.813 8.502 -0.689 RESID 150 (T): N 112.174 112.174 116.690 -4.516 RESID 150 (T): HA 3.721 3.721 4.036 -0.315 RESID 150 (T): CA 66.282 66.282 68.005 -1.723 RESID 150 (T): CB 68.853 68.853 68.811 0.042 RESID 150 (T): H 7.232 7.232 7.753 -0.521 RESID 151 (Y): N 123.353 123.353 123.323 0.030 RESID 151 (Y): HA 4.005 4.005 4.147 -0.142 RESID 151 (Y): CA 60.334 60.334 61.985 -1.651 RESID 151 (Y): CB 38.246 38.246 38.238 0.008 RESID 151 (Y): H 8.513 8.513 8.676 -0.163 RESID 152 (I): N 119.933 119.933 118.749 1.184 RESID 152 (I): HA 2.789 2.789 3.270 -0.481 RESID 152 (I): CA 65.885 65.885 65.776 0.109 RESID 152 (I): CB 38.194 38.194 37.770 0.424 RESID 152 (I): H 8.860 8.860 8.321 0.539 RESID 153 (H): N 117.221 117.221 119.340 -2.119 RESID 153 (H): HA 3.957 3.957 4.079 -0.122 RESID 153 (H): CA 60.290 60.290 60.508 -0.217 RESID 153 (H): CB 30.363 30.363 29.599 0.764 RESID 153 (H): H 7.757 7.757 8.482 -0.725 RESID 154 (N): N 117.429 117.429 117.687 -0.258 RESID 154 (N): HA 4.124 4.124 4.251 -0.127 RESID 154 (N): CA 55.977 55.977 55.731 0.246 RESID 154 (N): CB 37.579 37.579 38.453 -0.874 RESID 154 (N): H 8.355 8.355 8.471 -0.116 RESID 155 (C): N 118.306 118.306 118.971 -0.665 RESID 155 (C): HA 3.881 3.881 3.903 -0.022 RESID 155 (C): CA 64.039 64.039 64.023 0.016 RESID 155 (C): CB 26.124 26.124 26.287 -0.163 RESID 155 (C): H 8.020 8.020 7.683 0.337 RESID 156 (L): N 118.448 118.448 120.617 -2.169 RESID 156 (L): HA 3.944 3.944 3.878 0.066 RESID 156 (L): CA 57.844 57.844 58.000 -0.156 RESID 156 (L): CB 40.196 40.196 41.504 -1.308 RESID 156 (L): H 8.139 8.139 8.223 -0.084 RESID 157 (K): N 120.180 120.180 118.987 1.193 RESID 157 (K): HA 3.896 3.896 3.849 0.047 RESID 157 (K): CA 58.474 58.474 58.742 -0.268 RESID 157 (K): CB 31.852 31.852 32.092 -0.240 RESID 157 (K): H 7.912 7.912 7.735 0.177 RESID 158 (N): N 115.220 115.220 114.292 0.928 RESID 158 (N): HA 4.730 4.730 4.672 0.058 RESID 158 (N): CB 39.411 39.411 39.004 0.407 RESID 158 (N): H 7.422 7.422 7.726 -0.304 RESID 159 (G): N 108.815 108.815 107.786 1.029 RESID 159 (G): CA 46.296 46.296 45.172 1.124 RESID 159 (G): H 7.752 7.752 7.573 0.179 RESID 160 (E): N 119.601 119.601 120.435 -0.834 RESID 160 (E): HA 4.421 4.421 4.606 -0.185 RESID 160 (E): CA 54.102 54.102 54.471 -0.369 RESID 160 (E): CB 31.969 31.969 31.963 0.006 RESID 160 (E): H 8.174 8.174 8.206 -0.032 RESID 161 (T): N 120.600 120.600 120.252 0.348 RESID 161 (T): HA 4.341 4.341 4.287 0.054 RESID 161 (T): CB 69.624 69.624 68.802 0.822 RESID 161 (T): H 8.714 8.714 8.170 0.544 RESID 162 (P): HA 4.277 4.277 4.323 -0.046 RESID 162 (P): CA 61.790 61.790 62.380 -0.590 RESID 162 (P): CB 31.178 31.178 31.823 -0.645 N HA C CA CB H RESID 3 (A): 1.369 -0.462 ----- 0.512 -1.445 0.110 RESID 4 (L): 0.014 -0.222 ----- -0.538 -0.012 -0.394 RESID 5 (A): 3.325 -0.090 ----- -0.113 -0.846 0.522 RESID 6 (P): ----- 0.027 ----- -0.771 0.095 ----- RESID 7 (L): -4.157 -0.347 ----- 0.503 -0.880 -0.184 RESID 8 (P): ----- 0.108 ----- ----- ----- ----- RESID 9 (P): ----- -0.101 ----- -0.803 -0.474 ----- RESID 10 (L): 0.791 -0.526 ----- 0.096 0.587 0.050 RESID 11 (P): ----- -0.303 ----- -0.091 -0.203 ----- RESID 12 (A): 2.785 -0.080 ----- 0.376 -1.027 0.279 RESID 13 (Q): -1.576 -0.051 ----- 0.557 -0.417 0.792 RESID 14 (F): 1.757 0.127 ----- -4.163 -2.273 0.047 RESID 15 (K): -0.997 -0.218 ----- 1.260 0.423 -0.903 RESID 16 (S): -4.260 -0.007 ----- 0.265 -0.414 0.285 RESID 17 (I): 0.626 0.968 ----- 1.133 0.327 0.289 RESID 18 (Q): -0.818 -0.012 ----- 0.022 0.288 0.400 RESID 19 (H): 1.803 0.128 ----- -0.745 0.978 0.877 RESID 20 (H): 5.376 -0.396 ----- 2.178 0.378 0.412 RESID 21 (L): 1.515 -0.074 ----- -1.017 0.295 -0.085 RESID 22 (R): 1.751 0.227 ----- -0.425 -0.273 0.019 RESID 23 (T): 0.429 -0.292 ----- 0.858 -0.531 0.132 RESID 24 (A): 1.679 -0.122 ----- 1.522 0.826 0.363 RESID 25 (Q): -1.985 0.313 ----- -0.977 -0.355 -0.628 RESID 26 (E): 1.109 -0.078 ----- -0.297 -0.216 0.649 RESID 27 (H): -3.742 -0.087 ----- -0.660 -0.823 -0.333 RESID 28 (D): 2.792 -0.037 ----- 1.456 -0.225 -0.842 RESID 29 (K): -5.104 0.216 ----- -1.427 -0.030 0.174 RESID 30 (R): -1.422 0.123 ----- -0.216 1.657 0.283 RESID 31 (D): -2.594 -0.239 ----- -0.860 -2.180 0.269 RESID 32 (P): ----- -0.073 ----- -1.075 0.738 ----- RESID 33 (V): -2.693 -0.353 ----- 0.034 -0.092 -0.554 RESID 34 (V): 0.937 -0.267 ----- 0.394 1.733 -0.682 RESID 35 (A): -1.226 -0.135 ----- 0.753 0.902 0.247 RESID 36 (Y): -2.749 -0.173 ----- -0.503 -0.432 0.085 RESID 37 (Y): -1.075 -0.230 ----- 1.151 -0.592 0.093 RESID 38 (C): -2.025 0.159 ----- 1.046 1.721 -0.176 RESID 39 (R): -2.929 -0.228 ----- 0.752 ----- -1.180 RESID 40 (L): 1.628 -0.060 ----- 0.394 0.561 0.687 RESID 41 (Y): -1.599 -0.279 ----- 0.668 0.889 0.543 RESID 42 (A): 2.101 -0.025 ----- 0.254 0.181 0.063 RESID 43 (M): -0.457 -0.233 ----- -0.906 ----- 0.331 RESID 44 (Q): -1.085 -0.163 ----- -0.037 -0.659 0.353 RESID 45 (T): 0.489 -0.367 ----- -0.166 -0.360 0.379 RESID 46 (G): 0.171 ----- ----- -0.590 ----- 0.221 RESID 47 (M): -1.785 -0.502 ----- -0.060 0.277 -0.042 RESID 48 (K): -2.338 -0.012 ----- -0.782 0.255 -0.696 RESID 49 (I): 3.462 -0.085 ----- 1.274 0.613 0.223 RESID 50 (D): -3.378 -0.502 ----- 2.181 -0.764 0.531 RESID 51 (S): -3.832 0.273 ----- -3.915 0.210 -0.154 RESID 52 (K): -0.025 -0.145 ----- ----- 1.595 0.807 RESID 53 (T): 2.103 -0.492 ----- 2.148 -1.462 1.144 RESID 54 (P): ----- -0.067 ----- 1.267 -0.241 ----- RESID 55 (E): -0.595 -0.198 ----- 1.440 -0.937 0.798 RESID 56 (C): 0.134 -0.214 ----- 0.266 -0.236 -1.181 RESID 57 (R): -1.083 0.023 ----- 0.196 ----- -0.728 RESID 58 (K): 0.780 0.101 ----- -0.313 -0.024 0.680 RESID 59 (F): -0.803 -0.339 ----- 1.995 0.960 -0.068 RESID 60 (L): -1.868 0.389 ----- -0.200 -0.261 0.466 RESID 61 (S): 0.059 0.152 ----- -0.115 -0.325 -0.340 RESID 62 (K): -1.863 0.181 ----- -1.927 -1.190 -0.596 RESID 63 (L): 2.130 0.083 ----- -0.006 -0.083 0.112 RESID 64 (M): 2.925 0.080 ----- 0.197 0.178 0.536 RESID 65 (D): -0.573 0.021 ----- -0.237 -0.449 -0.376 RESID 66 (Q): 0.532 0.083 ----- ----- -0.577 -0.017 RESID 67 (L): -0.342 -0.000 ----- 0.498 ----- 0.618 RESID 68 (E): -0.836 0.008 ----- 0.106 0.768 0.606 RESID 69 (A): -0.580 -0.014 ----- 0.006 -0.047 0.190 RESID 70 (L): 0.957 -0.002 ----- -0.457 1.512 0.718 RESID 71 (K): ----- -0.365 ----- ----- -0.175 0.718 RESID 72 (K): -1.438 -0.017 ----- 0.196 ----- -0.118 RESID 73 (Q): 0.710 -0.050 ----- -0.351 0.226 -0.063 RESID 74 (L): 2.136 -0.035 ----- -0.448 -0.442 0.177 RESID 75 (G): -1.654 ----- ----- 0.715 ----- -1.150 RESID 76 (D): -5.334 -0.278 ----- -0.310 -0.073 0.098 RESID 77 (N): 0.129 -0.398 ----- 2.351 -1.599 -0.108 RESID 78 (E): 2.966 0.230 ----- -1.291 -0.267 0.239 RESID 79 (A): -5.689 -0.123 ----- -2.086 0.732 0.115 RESID 80 (I): -0.187 0.321 ----- -4.124 -0.678 0.054 RESID 81 (T): 0.445 -0.048 ----- -0.140 -0.760 -0.114 RESID 82 (Q): -1.533 0.123 ----- ----- -0.617 -0.008 RESID 83 (E): 2.766 -0.304 ----- 1.386 -0.304 0.156 RESID 84 (I): -0.745 -0.132 ----- -0.411 0.686 0.683 RESID 85 (V): 2.163 0.057 ----- -1.080 -0.179 -0.820 RESID 86 (G): 3.359 ----- ----- 1.990 ----- 0.205 RESID 87 (C): -0.213 -0.747 ----- -1.516 -1.277 -0.069 RESID 88 (A): -1.945 0.197 ----- -0.002 -0.260 -0.762 RESID 89 (H): -1.188 -0.057 ----- -0.710 0.358 0.371 RESID 90 (L): 0.929 -0.142 ----- -0.314 -0.067 0.036 RESID 91 (E): 0.066 0.035 ----- 0.146 0.397 1.021 RESID 92 (N): -0.980 0.046 ----- 0.140 -0.063 0.376 RESID 93 (Y): 0.494 0.446 ----- -1.852 0.397 0.062 RESID 94 (A): -0.854 -0.274 ----- 0.094 -0.617 0.677 RESID 95 (L): ----- 0.123 ----- ----- 0.119 0.431 RESID 96 (K): 0.034 -0.018 ----- 0.035 -0.144 0.186 RESID 97 (M): 0.626 -0.107 ----- 0.782 0.329 0.010 RESID 98 (F): -0.922 -0.008 ----- 0.023 0.954 0.060 RESID 99 (L): -0.675 -0.012 ----- -0.642 -0.399 0.740 RESID 100 (Y): -0.601 0.274 ----- -1.555 -0.832 -0.251 RESID 101 (A): 1.743 -0.954 ----- 0.253 -1.495 -0.801 RESID 102 (D): -1.503 -0.102 ----- 0.016 2.139 0.807 RESID 103 (N): -1.417 -0.090 ----- 0.535 0.120 -0.380 RESID 104 (E): -1.243 -0.177 ----- -0.110 ----- -0.425 RESID 105 (D): 0.245 -0.492 ----- 0.450 2.603 0.474 RESID 106 (R): -3.091 -0.353 ----- 1.135 -0.070 0.653 RESID 107 (A): 0.153 0.089 ----- -1.272 -0.222 -0.157 RESID 108 (G): 2.308 ----- ----- 1.038 ----- 0.293 RESID 109 (R): 1.417 -0.253 ----- 0.814 ----- 0.606 RESID 110 (F): 0.812 0.029 ----- -1.619 ----- -0.763 RESID 111 (H): -3.881 -0.109 ----- ----- -2.106 -1.783 RESID 112 (K): -1.682 0.056 ----- ----- ----- -0.613 RESID 113 (N): 0.497 0.219 ----- ----- 1.115 0.492 RESID 114 (M): -2.136 0.060 ----- -1.196 ----- 0.619 RESID 115 (I): 5.328 -0.054 ----- 1.325 1.580 -0.057 RESID 116 (K): -2.042 0.173 ----- -0.583 -0.186 0.361 RESID 117 (S): 2.116 -0.092 ----- 1.127 0.093 -0.031 RESID 118 (F): 0.461 0.192 ----- -0.305 -0.087 -0.057 RESID 119 (Y): -2.112 -0.168 ----- 0.020 0.382 -0.190 RESID 120 (T): 1.186 -0.111 ----- 0.304 -0.126 1.311 RESID 121 (A): -0.272 -0.020 ----- 1.204 -0.772 0.673 RESID 122 (S): -3.973 -0.092 ----- 0.624 -0.013 -0.251 RESID 123 (L): -0.222 0.100 ----- -0.545 -0.050 -0.029 RESID 124 (L): -2.703 -0.073 ----- -0.996 -0.190 0.321 RESID 125 (I): -1.228 0.283 ----- -0.771 -0.749 -0.545 RESID 126 (D): -2.752 -0.116 ----- 0.819 -0.631 -0.406 RESID 127 (V): 2.571 -0.676 ----- 0.227 -1.362 -0.019 RESID 128 (I): 1.154 -0.090 ----- 1.111 -0.501 0.314 RESID 129 (T): -1.371 0.518 ----- -1.470 1.153 -0.171 RESID 130 (V): -0.073 0.168 ----- -0.886 0.651 0.675 RESID 131 (F): -3.650 0.250 ----- -2.922 -0.247 -0.302 RESID 132 (G): 2.052 ----- ----- -1.144 ----- -0.649 RESID 133 (E): -1.617 -0.506 ----- 1.215 0.027 -0.033 RESID 134 (L): -4.405 -0.249 ----- -0.127 0.274 0.002 RESID 135 (T): -5.340 -0.217 ----- -0.162 -0.669 0.051 RESID 136 (D): -4.001 -0.059 ----- 0.209 0.118 0.044 RESID 137 (E): -2.812 0.046 ----- -0.417 0.067 0.632 RESID 138 (N): 2.011 0.239 ----- 0.043 -0.347 -0.781 RESID 139 (V): 1.558 -0.162 ----- 0.757 0.528 0.628 RESID 140 (K): ----- -0.040 ----- -0.267 -0.093 -0.551 RESID 141 (H): -0.356 -0.352 ----- -0.422 -0.861 0.858 RESID 142 (R): ----- -0.287 ----- 1.255 ----- 0.516 RESID 143 (K): -0.670 0.395 ----- 0.036 0.581 -0.057 RESID 144 (Y): ----- -0.028 ----- 0.672 0.878 -0.163 RESID 145 (A): -2.281 0.334 ----- -0.117 0.633 0.031 RESID 146 (R): -2.671 -0.096 ----- 0.356 0.976 0.194 RESID 147 (W): 0.113 -0.287 ----- 1.467 -0.181 0.294 RESID 148 (K): -0.858 -0.631 ----- -0.889 -0.832 0.626 RESID 149 (A): ----- -0.251 ----- 0.371 0.131 -0.689 RESID 150 (T): -4.516 -0.315 ----- -1.723 0.042 -0.521 RESID 151 (Y): 0.030 -0.142 ----- -1.651 0.008 -0.163 RESID 152 (I): 1.184 -0.481 ----- 0.109 0.424 0.539 RESID 153 (H): -2.119 -0.122 ----- -0.217 0.764 -0.725 RESID 154 (N): -0.258 -0.127 ----- 0.246 -0.874 -0.116 RESID 155 (C): -0.665 -0.022 ----- 0.016 -0.163 0.337 RESID 156 (L): -2.169 0.066 ----- -0.156 -1.308 -0.084 RESID 157 (K): 1.193 0.047 ----- -0.268 -0.240 0.177 RESID 158 (N): 0.928 0.058 ----- ----- 0.407 -0.304 RESID 159 (G): 1.029 ----- ----- 1.124 ----- 0.179 RESID 160 (E): -0.834 -0.185 ----- -0.369 0.006 -0.032 RESID 161 (T): 0.348 0.054 ----- ----- 0.822 0.544 RESID 162 (P): ----- -0.046 ----- -0.590 -0.645 ----- DATA CS_STAT_INFO N RMS: 2.152 ppm Count: 148 Average Difference: 0.444 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 167 Average Difference: 0.073 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.090 ppm Count: 150 Average Difference: 0.052 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 0.801 ppm Count: 143 Average Difference: 0.044 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 154 Average Difference: -0.068 +/- 0.509 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 123.530 2.364 RESID 2 (A): HA 4.192 4.192 4.675 -0.483 RESID 2 (A): CA 52.096 52.096 52.129 -0.033 RESID 2 (A): CB 19.072 19.072 20.301 -1.229 RESID 2 (A): H 8.413 8.413 8.317 0.096 RESID 3 (A): N 123.543 123.543 124.151 -0.608 RESID 3 (A): HA 4.226 4.226 4.718 -0.492 RESID 3 (A): CA 51.943 51.943 51.517 0.425 RESID 3 (A): CB 18.992 18.992 20.357 -1.365 RESID 3 (A): H 8.233 8.233 8.145 0.088 RESID 4 (L): N 121.641 121.641 122.635 -0.994 RESID 4 (L): HA 4.284 4.284 4.514 -0.230 RESID 4 (L): CA 53.885 53.885 53.955 -0.070 RESID 4 (L): CB 42.307 42.307 42.491 -0.184 RESID 4 (L): H 8.114 8.114 8.371 -0.257 RESID 5 (A): N 128.329 128.329 125.929 2.400 RESID 5 (A): HA 4.453 4.453 4.453 0.000 RESID 5 (A): CA 50.164 50.164 50.298 -0.134 RESID 5 (A): CB 17.687 17.687 18.329 -0.642 RESID 5 (A): H 8.623 8.623 8.138 0.485 RESID 6 (P): HA 4.274 4.274 4.407 -0.133 RESID 6 (P): CA 62.403 62.403 62.742 -0.339 RESID 6 (P): CB 32.105 32.105 32.389 -0.284 RESID 7 (L): N 122.228 122.228 122.233 -0.005 RESID 7 (L): HA 4.324 4.324 4.548 -0.224 RESID 7 (L): CA 52.914 52.914 52.091 0.823 RESID 7 (L): CB 40.952 40.952 41.127 -0.174 RESID 7 (L): H 8.264 8.264 8.068 0.196 RESID 8 (P): HA 4.745 4.745 4.496 0.249 RESID 9 (P): HA 4.200 4.200 4.275 -0.075 RESID 9 (P): CA 62.648 62.648 63.118 -0.470 RESID 9 (P): CB 31.646 31.646 32.211 -0.565 RESID 10 (L): N 125.824 125.824 124.336 1.488 RESID 10 (L): HA 3.742 3.742 4.404 -0.662 RESID 10 (L): CA 53.064 53.064 53.161 -0.097 RESID 10 (L): CB 42.980 42.980 42.532 0.448 RESID 10 (L): H 8.172 8.172 8.319 -0.147 RESID 11 (P): HA 4.175 4.175 4.443 -0.268 RESID 11 (P): CA 62.124 62.124 62.023 0.101 RESID 11 (P): CB 32.442 32.442 32.618 -0.176 RESID 12 (A): N 128.292 128.292 124.910 3.382 RESID 12 (A): HA 3.920 3.920 4.011 -0.091 RESID 12 (A): CA 55.057 55.057 54.468 0.590 RESID 12 (A): CB 17.918 17.918 18.963 -1.045 RESID 12 (A): H 8.851 8.851 8.462 0.389 RESID 13 (Q): N 115.075 115.075 118.336 -3.261 RESID 13 (Q): HA 4.024 4.024 4.128 -0.104 RESID 13 (Q): CA 58.436 58.436 58.530 -0.094 RESID 13 (Q): CB 28.058 28.058 28.602 -0.544 RESID 13 (Q): H 9.448 9.448 8.152 1.296 RESID 14 (F): N 116.832 116.832 115.763 1.069 RESID 14 (F): HA 4.865 4.865 4.653 0.212 RESID 14 (F): CA 52.224 52.224 55.069 -2.845 RESID 14 (F): CB 36.841 36.841 37.183 -0.342 RESID 14 (F): H 7.970 7.970 7.748 0.222 RESID 15 (K): N 120.886 120.886 122.212 -1.326 RESID 15 (K): HA 3.852 3.852 4.012 -0.160 RESID 15 (K): CA 60.248 60.248 59.862 0.386 RESID 15 (K): CB 32.137 32.137 32.224 -0.087 RESID 15 (K): H 7.358 7.358 7.562 -0.204 RESID 16 (S): N 111.755 111.755 113.868 -2.113 RESID 16 (S): HA 4.321 4.321 4.390 -0.069 RESID 16 (S): CA 61.099 61.099 60.685 0.414 RESID 16 (S): CB 62.700 62.700 63.301 -0.601 RESID 16 (S): H 8.733 8.733 8.003 0.730 RESID 17 (I): N 113.676 113.676 114.378 -0.702 RESID 17 (I): HA 6.002 6.002 5.230 0.772 RESID 17 (I): CA 60.675 60.675 59.580 1.095 RESID 17 (I): CB 37.907 37.907 37.436 0.471 RESID 17 (I): H 7.692 7.692 7.953 -0.261 RESID 18 (Q): N 122.213 122.213 123.345 -1.132 RESID 18 (Q): HA 3.875 3.875 3.986 -0.111 RESID 18 (Q): CA 59.886 59.886 60.113 -0.227 RESID 18 (Q): CB 29.027 29.027 28.917 0.110 RESID 18 (Q): H 7.810 7.810 7.621 0.189 RESID 19 (H): N 118.333 118.333 116.610 1.723 RESID 19 (H): HA 4.547 4.547 4.347 0.200 RESID 19 (H): CA 58.358 58.358 59.568 -1.210 RESID 19 (H): CB 30.164 30.164 29.703 0.461 RESID 19 (H): H 9.436 9.436 8.647 0.789 RESID 20 (H): N 124.401 124.401 118.890 5.511 RESID 20 (H): HA 3.958 3.958 4.328 -0.370 RESID 20 (H): CA 62.329 62.329 60.455 1.874 RESID 20 (H): CB 30.170 30.170 30.038 0.132 RESID 20 (H): H 8.456 8.456 8.091 0.365 RESID 21 (L): N 118.826 118.826 117.412 1.414 RESID 21 (L): HA 4.096 4.096 4.222 -0.126 RESID 21 (L): CA 57.730 57.730 58.601 -0.871 RESID 21 (L): CB 41.415 41.415 41.136 0.279 RESID 21 (L): H 8.028 8.028 7.999 0.029 RESID 22 (R): N 121.674 121.674 120.332 1.342 RESID 22 (R): HA 4.227 4.227 4.344 -0.117 RESID 22 (R): CA 59.535 59.535 59.655 -0.120 RESID 22 (R): CB 29.809 29.809 30.134 -0.325 RESID 22 (R): H 8.103 8.103 8.199 -0.096 RESID 23 (T): N 116.419 116.419 116.251 0.168 RESID 23 (T): HA 4.113 4.113 4.441 -0.328 RESID 23 (T): CA 67.072 67.072 65.972 1.100 RESID 23 (T): CB 68.245 68.245 68.743 -0.498 RESID 23 (T): H 8.208 8.208 7.811 0.397 RESID 24 (A): N 125.741 125.741 125.179 0.562 RESID 24 (A): HA 3.928 3.928 3.910 0.018 RESID 24 (A): CA 56.675 56.675 55.761 0.914 RESID 24 (A): CB 19.011 19.011 18.220 0.791 RESID 24 (A): H 8.149 8.149 7.825 0.324 RESID 25 (Q): N 115.916 115.916 117.690 -1.774 RESID 25 (Q): HA 4.375 4.375 3.992 0.383 RESID 25 (Q): CA 58.060 58.060 58.761 -0.701 RESID 25 (Q): CB 28.423 28.423 28.288 0.136 RESID 25 (Q): H 7.785 7.785 8.053 -0.268 RESID 26 (E): N 117.821 117.821 120.679 -2.858 RESID 26 (E): HA 4.089 4.089 4.043 0.046 RESID 26 (E): CA 58.165 58.165 59.093 -0.928 RESID 26 (E): CB 29.323 29.323 29.709 -0.386 RESID 26 (E): H 8.457 8.457 7.813 0.644 RESID 27 (H): N 115.762 115.762 118.681 -2.919 RESID 27 (H): HA 4.380 4.380 4.358 0.022 RESID 27 (H): CA 59.076 59.076 59.310 -0.234 RESID 27 (H): CB 29.049 29.049 29.552 -0.503 RESID 27 (H): H 7.962 7.962 8.567 -0.605 RESID 28 (D): N 123.640 123.640 119.033 4.607 RESID 28 (D): HA 4.332 4.332 4.562 -0.230 RESID 28 (D): CA 58.935 58.935 56.523 2.412 RESID 28 (D): CB 40.355 40.355 40.876 -0.521 RESID 28 (D): H 7.593 7.593 8.126 -0.533 RESID 29 (K): N 113.398 113.398 116.963 -3.565 RESID 29 (K): HA 4.395 4.395 4.015 0.380 RESID 29 (K): CA 56.654 56.654 58.443 -1.788 RESID 29 (K): CB 32.708 32.708 32.554 0.154 RESID 29 (K): H 8.013 8.013 7.556 0.457 RESID 30 (R): N 117.542 117.542 117.523 0.019 RESID 30 (R): HA 4.244 4.244 4.361 -0.117 RESID 30 (R): CA 57.994 57.994 57.257 0.737 RESID 30 (R): CB 32.658 32.658 31.236 1.422 RESID 30 (R): H 7.873 7.873 7.968 -0.095 RESID 31 (D): N 112.265 112.265 118.355 -6.090 RESID 31 (D): HA 4.866 4.866 5.147 -0.281 RESID 31 (D): CA 52.200 52.200 50.954 1.246 RESID 31 (D): CB 40.932 40.932 44.110 -3.178 RESID 31 (D): H 8.808 8.808 8.369 0.439 RESID 32 (P): HA 4.411 4.411 4.911 -0.500 RESID 32 (P): CA 63.963 63.963 64.564 -0.600 RESID 32 (P): CB 32.908 32.908 32.934 -0.026 RESID 33 (V): N 117.414 117.414 119.881 -2.467 RESID 33 (V): HA 3.480 3.480 3.690 -0.210 RESID 33 (V): CA 66.518 66.518 67.102 -0.584 RESID 33 (V): CB 31.120 31.120 31.211 -0.091 RESID 33 (V): H 7.656 7.656 8.543 -0.887 RESID 34 (V): N 120.456 120.456 119.669 0.787 RESID 34 (V): HA 3.561 3.561 3.841 -0.280 RESID 34 (V): CA 66.828 66.828 66.857 -0.029 RESID 34 (V): CB 32.442 32.442 31.162 1.280 RESID 34 (V): H 7.234 7.234 7.620 -0.386 RESID 35 (A): N 121.869 121.869 123.036 -1.167 RESID 35 (A): HA 3.909 3.909 3.974 -0.065 RESID 35 (A): CA 56.024 56.024 55.352 0.672 RESID 35 (A): CB 19.264 19.264 18.317 0.948 RESID 35 (A): H 8.096 8.096 7.683 0.413 RESID 36 (Y): N 117.995 117.995 120.057 -2.062 RESID 36 (Y): HA 3.826 3.826 3.909 -0.083 RESID 36 (Y): CA 62.044 62.044 62.702 -0.658 RESID 36 (Y): CB 38.136 38.136 38.283 -0.147 RESID 36 (Y): H 8.271 8.271 8.122 0.149 RESID 37 (Y): N 116.773 116.773 116.852 -0.079 RESID 37 (Y): HA 4.046 4.046 4.164 -0.118 RESID 37 (Y): CA 63.831 63.831 62.502 1.329 RESID 37 (Y): CB 37.749 37.749 37.934 -0.185 RESID 37 (Y): H 8.213 8.213 7.848 0.365 RESID 38 (C): N 116.194 116.194 118.035 -1.841 RESID 38 (C): HA 4.370 4.370 4.042 0.328 RESID 38 (C): CA 64.389 64.389 64.228 0.161 RESID 38 (C): CB 27.945 27.945 26.994 0.951 RESID 38 (C): H 8.695 8.695 8.809 -0.114 RESID 39 (R): N 117.023 117.023 120.500 -3.477 RESID 39 (R): HA 3.804 3.804 4.101 -0.297 RESID 39 (R): CA 60.198 60.198 58.922 1.276 RESID 39 (R): H 7.005 7.005 8.481 -1.476 RESID 40 (L): N 123.317 123.317 121.275 2.042 RESID 40 (L): HA 3.813 3.813 3.920 -0.107 RESID 40 (L): CA 58.181 58.181 57.683 0.498 RESID 40 (L): CB 42.085 42.085 41.386 0.699 RESID 40 (L): H 8.326 8.326 7.598 0.728 RESID 41 (Y): N 118.320 118.320 119.882 -1.562 RESID 41 (Y): HA 3.732 3.732 4.037 -0.305 RESID 41 (Y): CA 61.418 61.418 61.231 0.187 RESID 41 (Y): CB 38.953 38.953 38.075 0.878 RESID 41 (Y): H 8.533 8.533 7.896 0.637 RESID 42 (A): N 123.644 123.644 122.511 1.133 RESID 42 (A): HA 3.482 3.482 3.775 -0.293 RESID 42 (A): CA 55.157 55.157 54.602 0.555 RESID 42 (A): CB 18.413 18.413 18.426 -0.013 RESID 42 (A): H 7.962 7.962 7.756 0.206 RESID 43 (M): N 117.932 117.932 118.767 -0.835 RESID 43 (M): HA 3.696 3.696 3.748 -0.052 RESID 43 (M): CA 58.675 58.675 60.075 -1.401 RESID 43 (M): H 8.433 8.433 8.204 0.229 RESID 44 (Q): N 116.738 116.738 117.581 -0.843 RESID 44 (Q): HA 3.773 3.773 3.804 -0.031 RESID 44 (Q): CA 58.924 58.924 58.815 0.109 RESID 44 (Q): CB 27.921 27.921 28.515 -0.594 RESID 44 (Q): H 8.307 8.307 7.810 0.497 RESID 45 (T): N 116.249 116.249 111.461 4.788 RESID 45 (T): HA 3.479 3.479 3.692 -0.213 RESID 45 (T): CA 66.529 66.529 65.455 1.074 RESID 45 (T): CB 67.635 67.635 68.108 -0.473 RESID 45 (T): H 7.954 7.954 7.556 0.398 RESID 46 (G): N 110.016 110.016 109.782 0.234 RESID 46 (G): CA 46.653 46.653 46.608 0.046 RESID 46 (G): H 8.429 8.429 8.283 0.146 RESID 47 (M): N 118.040 118.040 117.363 0.677 RESID 47 (M): HA 3.876 3.876 4.403 -0.527 RESID 47 (M): CA 58.136 58.136 57.050 1.085 RESID 47 (M): CB 32.445 32.445 32.080 0.365 RESID 47 (M): H 8.160 8.160 8.291 -0.131 RESID 48 (K): N 116.712 116.712 121.622 -4.910 RESID 48 (K): HA 4.012 4.012 4.037 -0.025 RESID 48 (K): CA 57.945 57.945 58.785 -0.840 RESID 48 (K): CB 32.533 32.533 32.335 0.198 RESID 48 (K): H 6.958 6.958 7.581 -0.623 RESID 49 (I): N 120.903 120.903 118.356 2.547 RESID 49 (I): HA 3.718 3.718 3.752 -0.034 RESID 49 (I): CA 64.863 64.863 63.771 1.092 RESID 49 (I): CB 39.087 39.087 38.235 0.852 RESID 49 (I): H 7.609 7.609 7.595 0.014 RESID 50 (D): N 115.959 115.959 115.660 0.299 RESID 50 (D): HA 4.488 4.488 4.791 -0.303 RESID 50 (D): CA 55.393 55.393 53.938 1.455 RESID 50 (D): CB 40.952 40.952 42.911 -1.959 RESID 50 (D): H 8.214 8.214 7.870 0.344 RESID 51 (S): N 115.917 115.917 112.173 3.744 RESID 51 (S): HA 4.566 4.566 4.560 0.006 RESID 51 (S): CA 56.544 56.544 58.957 -2.413 RESID 51 (S): CB 64.126 64.126 64.049 0.077 RESID 51 (S): H 8.438 8.438 8.358 0.080 RESID 52 (K): N 122.213 122.213 122.073 0.140 RESID 52 (K): HA 4.438 4.438 4.612 -0.174 RESID 52 (K): CB 35.344 35.344 33.076 2.268 RESID 52 (K): H 8.937 8.937 8.090 0.847 RESID 53 (T): N 122.291 122.291 121.012 1.279 RESID 53 (T): HA 4.273 4.273 4.778 -0.505 RESID 53 (T): CA 61.837 61.837 59.058 2.779 RESID 53 (T): CB 68.067 68.067 70.110 -2.043 RESID 53 (T): H 9.437 9.437 8.355 1.082 RESID 54 (P): HA 4.050 4.050 4.105 -0.055 RESID 54 (P): CA 66.870 66.870 65.716 1.154 RESID 54 (P): CB 31.670 31.670 32.010 -0.340 RESID 55 (E): N 116.532 116.532 117.301 -0.769 RESID 55 (E): HA 4.024 4.024 4.302 -0.278 RESID 55 (E): CA 59.870 59.870 58.888 0.982 RESID 55 (E): CB 28.759 28.759 29.270 -0.511 RESID 55 (E): H 9.352 9.352 8.473 0.879 RESID 56 (C): N 119.066 119.066 119.232 -0.166 RESID 56 (C): HA 3.759 3.759 4.124 -0.365 RESID 56 (C): CA 63.167 63.167 62.522 0.645 RESID 56 (C): CB 26.891 26.891 26.973 -0.081 RESID 56 (C): H 7.126 7.126 8.249 -1.123 RESID 57 (R): N 119.779 119.779 121.154 -1.375 RESID 57 (R): HA 3.876 3.876 3.851 0.025 RESID 57 (R): CA 60.025 60.025 59.818 0.207 RESID 57 (R): H 8.252 8.252 8.879 -0.627 RESID 58 (K): N 119.155 119.155 117.517 1.638 RESID 58 (K): HA 4.056 4.056 4.050 0.006 RESID 58 (K): CA 59.205 59.205 59.013 0.192 RESID 58 (K): CB 32.127 32.127 31.980 0.147 RESID 58 (K): H 8.394 8.394 7.675 0.719 RESID 59 (F): N 119.989 119.989 121.419 -1.430 RESID 59 (F): HA 3.748 3.748 4.246 -0.498 RESID 59 (F): CA 63.103 63.103 61.684 1.419 RESID 59 (F): CB 39.644 39.644 39.232 0.412 RESID 59 (F): H 7.720 7.720 8.080 -0.360 RESID 60 (L): N 117.203 117.203 120.179 -2.976 RESID 60 (L): HA 3.991 3.991 3.976 0.015 RESID 60 (L): CA 57.969 57.969 58.116 -0.147 RESID 60 (L): CB 41.187 41.187 41.639 -0.452 RESID 60 (L): H 8.685 8.685 8.796 -0.111 RESID 61 (S): N 114.724 114.724 114.838 -0.114 RESID 61 (S): HA 4.188 4.188 4.081 0.107 RESID 61 (S): CA 61.650 61.650 62.159 -0.509 RESID 61 (S): CB 62.589 62.589 62.995 -0.406 RESID 61 (S): H 8.107 8.107 8.453 -0.346 RESID 62 (K): N 120.164 120.164 121.222 -1.058 RESID 62 (K): HA 4.147 4.147 3.988 0.159 RESID 62 (K): CA 57.139 57.139 58.772 -1.633 RESID 62 (K): CB 30.881 30.881 32.224 -1.343 RESID 62 (K): H 7.541 7.541 7.796 -0.255 RESID 63 (L): N 123.446 123.446 122.090 1.356 RESID 63 (L): HA 3.926 3.926 3.957 -0.031 RESID 63 (L): CA 57.709 57.709 57.527 0.182 RESID 63 (L): CB 41.222 41.222 41.620 -0.397 RESID 63 (L): H 8.238 8.238 8.265 -0.027 RESID 64 (M): N 120.864 120.864 117.894 2.970 RESID 64 (M): HA 4.143 4.143 4.073 0.070 RESID 64 (M): CA 58.644 58.644 57.870 0.774 RESID 64 (M): CB 31.625 31.625 31.622 0.003 RESID 64 (M): H 8.608 8.608 8.549 0.059 RESID 65 (D): N 119.121 119.121 120.464 -1.343 RESID 65 (D): HA 4.373 4.373 4.657 -0.284 RESID 65 (D): CA 57.390 57.390 57.157 0.233 RESID 65 (D): CB 39.956 39.956 40.960 -1.004 RESID 65 (D): H 7.857 7.857 7.838 0.019 RESID 66 (Q): N 119.748 119.748 119.093 0.655 RESID 66 (Q): HA 4.084 4.084 4.003 0.081 RESID 66 (Q): CB 28.222 28.222 28.840 -0.618 RESID 66 (Q): H 7.703 7.703 7.655 0.048 RESID 67 (L): N 120.349 120.349 121.223 -0.874 RESID 67 (L): HA 3.890 3.890 3.825 0.065 RESID 67 (L): CA 58.914 58.914 58.560 0.354 RESID 67 (L): H 8.356 8.356 7.803 0.553 RESID 68 (E): N 118.268 118.268 118.678 -0.410 RESID 68 (E): HA 4.018 4.018 4.001 0.017 RESID 68 (E): CA 59.174 59.174 59.313 -0.140 RESID 68 (E): CB 29.419 29.419 29.221 0.198 RESID 68 (E): H 8.547 8.547 7.971 0.576 RESID 69 (A): N 122.349 122.349 123.017 -0.668 RESID 69 (A): HA 4.126 4.126 4.051 0.075 RESID 69 (A): CA 54.937 54.937 55.088 -0.151 RESID 69 (A): CB 18.147 18.147 18.424 -0.277 RESID 69 (A): H 7.853 7.853 7.923 -0.070 RESID 70 (L): N 120.257 120.257 119.176 1.081 RESID 70 (L): HA 4.016 4.016 3.906 0.110 RESID 70 (L): CA 57.750 57.750 57.922 -0.172 RESID 70 (L): CB 42.623 42.623 41.752 0.871 RESID 70 (L): H 8.553 8.553 7.903 0.650 RESID 71 (K): HA 3.431 3.431 3.792 -0.361 RESID 71 (K): CB 32.132 32.132 32.221 -0.089 RESID 71 (K): H 8.636 8.636 7.735 0.901 RESID 72 (K): N 117.417 117.417 118.160 -0.743 RESID 72 (K): HA 4.007 4.007 3.949 0.058 RESID 72 (K): CA 58.936 58.936 59.061 -0.125 RESID 72 (K): H 7.620 7.620 7.779 -0.159 RESID 73 (Q): N 119.180 119.180 118.389 0.791 RESID 73 (Q): HA 4.027 4.027 4.049 -0.022 RESID 73 (Q): CA 58.084 58.084 58.386 -0.302 RESID 73 (Q): CB 29.044 29.044 28.798 0.246 RESID 73 (Q): H 7.798 7.798 7.832 -0.034 RESID 74 (L): N 118.230 118.230 117.301 0.929 RESID 74 (L): HA 4.258 4.258 4.026 0.232 RESID 74 (L): CA 55.050 55.050 56.306 -1.256 RESID 74 (L): CB 42.380 42.380 42.698 -0.318 RESID 74 (L): H 8.050 8.050 7.896 0.154 RESID 75 (G): N 106.441 106.441 106.590 -0.149 RESID 75 (G): CA 47.098 47.098 45.833 1.265 RESID 75 (G): H 7.420 7.420 8.508 -1.088 RESID 76 (D): N 121.520 121.520 126.081 -4.561 RESID 76 (D): HA 4.533 4.533 4.691 -0.158 RESID 76 (D): CA 53.148 53.148 52.814 0.334 RESID 76 (D): CB 39.714 39.714 39.694 0.020 RESID 76 (D): H 8.332 8.332 8.237 0.095 RESID 77 (N): N 121.250 121.250 121.359 -0.109 RESID 77 (N): HA 4.489 4.489 4.870 -0.381 RESID 77 (N): CA 54.063 54.063 51.854 2.209 RESID 77 (N): CB 40.058 40.058 41.602 -1.544 RESID 77 (N): H 7.725 7.725 7.993 -0.268 RESID 78 (E): N 129.390 129.390 126.571 2.819 RESID 78 (E): HA 4.225 4.225 4.129 0.096 RESID 78 (E): CA 58.888 58.888 59.860 -0.972 RESID 78 (E): CB 29.698 29.698 29.713 -0.015 RESID 78 (E): H 9.282 9.282 9.007 0.275 RESID 79 (A): N 116.576 116.576 122.897 -6.321 RESID 79 (A): HA 4.079 4.079 4.260 -0.181 RESID 79 (A): CA 53.222 53.222 55.489 -2.267 RESID 79 (A): CB 19.347 19.347 18.668 0.679 RESID 79 (A): H 8.285 8.285 8.856 -0.571 RESID 80 (I): N 116.410 116.410 116.205 0.205 RESID 80 (I): HA 4.043 4.043 3.680 0.363 RESID 80 (I): CA 59.695 59.695 63.449 -3.754 RESID 80 (I): CB 36.642 36.642 36.784 -0.142 RESID 80 (I): H 7.857 7.857 7.945 -0.088 RESID 81 (T): N 110.649 110.649 110.106 0.543 RESID 81 (T): HA 4.079 4.079 4.125 -0.046 RESID 81 (T): CA 63.509 63.509 64.192 -0.683 RESID 81 (T): CB 68.764 68.764 69.457 -0.692 RESID 81 (T): H 7.869 7.869 8.068 -0.199 RESID 82 (Q): N 120.522 120.522 121.623 -1.101 RESID 82 (Q): HA 4.743 4.743 4.642 0.101 RESID 82 (Q): CB 29.184 29.184 31.061 -1.877 RESID 82 (Q): H 8.016 8.016 8.105 -0.089 RESID 83 (E): N 126.907 126.907 124.162 2.745 RESID 83 (E): HA 4.011 4.011 4.354 -0.343 RESID 83 (E): CA 60.736 60.736 59.222 1.514 RESID 83 (E): CB 29.353 29.353 29.501 -0.148 RESID 83 (E): H 9.146 9.146 9.093 0.053 RESID 84 (I): N 115.693 115.693 115.845 -0.152 RESID 84 (I): HA 3.764 3.764 3.697 0.067 RESID 84 (I): CA 63.908 63.908 64.148 -0.240 RESID 84 (I): CB 37.762 37.762 36.958 0.804 RESID 84 (I): H 8.460 8.460 7.673 0.787 RESID 85 (V): N 123.415 123.415 120.848 2.567 RESID 85 (V): HA 3.714 3.714 3.680 0.034 RESID 85 (V): CA 65.226 65.226 66.217 -0.991 RESID 85 (V): CB 31.142 31.142 30.837 0.305 RESID 85 (V): H 7.034 7.034 7.841 -0.807 RESID 86 (G): N 110.422 110.422 107.557 2.865 RESID 86 (G): CA 49.167 49.167 47.386 1.781 RESID 86 (G): H 8.139 8.139 7.947 0.192 RESID 87 (C): N 121.087 121.087 121.253 -0.166 RESID 87 (C): HA 2.923 2.923 4.010 -1.087 RESID 87 (C): CA 62.064 62.064 62.045 0.018 RESID 87 (C): CB 25.682 25.682 26.215 -0.533 RESID 87 (C): H 8.052 8.052 8.039 0.013 RESID 88 (A): N 119.739 119.739 121.715 -1.976 RESID 88 (A): HA 4.109 4.109 3.966 0.143 RESID 88 (A): CA 54.895 54.895 55.237 -0.342 RESID 88 (A): CB 17.680 17.680 17.990 -0.310 RESID 88 (A): H 7.230 7.230 7.958 -0.728 RESID 89 (H): N 118.056 118.056 119.208 -1.152 RESID 89 (H): HA 4.172 4.172 4.296 -0.124 RESID 89 (H): CA 59.587 59.587 60.095 -0.508 RESID 89 (H): CB 30.446 30.446 30.163 0.283 RESID 89 (H): H 8.190 8.190 7.707 0.483 RESID 90 (L): N 120.375 120.375 119.878 0.497 RESID 90 (L): HA 3.953 3.953 4.071 -0.118 RESID 90 (L): CA 57.959 57.959 58.560 -0.601 RESID 90 (L): CB 41.434 41.434 41.258 0.175 RESID 90 (L): H 8.115 8.115 8.573 -0.458 RESID 91 (E): N 119.711 119.711 119.280 0.431 RESID 91 (E): HA 3.801 3.801 3.919 -0.118 RESID 91 (E): CA 60.130 60.130 59.533 0.597 RESID 91 (E): CB 29.870 29.870 29.254 0.616 RESID 91 (E): H 9.186 9.186 8.393 0.793 RESID 92 (N): N 116.626 116.626 118.103 -1.477 RESID 92 (N): HA 4.411 4.411 4.375 0.035 RESID 92 (N): CA 56.280 56.280 56.152 0.128 RESID 92 (N): CB 38.464 38.464 38.568 -0.104 RESID 92 (N): H 8.392 8.392 7.894 0.498 RESID 93 (Y): N 121.123 121.123 120.348 0.775 RESID 93 (Y): HA 4.465 4.465 3.997 0.468 RESID 93 (Y): CA 59.339 59.339 61.300 -1.960 RESID 93 (Y): CB 38.593 38.593 38.158 0.435 RESID 93 (Y): H 7.742 7.742 7.944 -0.202 RESID 94 (A): N 120.589 120.589 121.378 -0.789 RESID 94 (A): HA 3.742 3.742 3.974 -0.232 RESID 94 (A): CA 55.340 55.340 55.267 0.072 RESID 94 (A): CB 17.779 17.779 18.333 -0.554 RESID 94 (A): H 8.811 8.811 8.246 0.565 RESID 95 (L): HA 4.132 4.132 3.881 0.251 RESID 95 (L): CB 40.964 40.964 40.960 0.004 RESID 95 (L): H 8.345 8.345 7.796 0.549 RESID 96 (K): N 119.704 119.704 119.405 0.299 RESID 96 (K): HA 3.971 3.971 3.980 -0.009 RESID 96 (K): CA 59.877 59.877 59.822 0.055 RESID 96 (K): CB 32.096 32.096 32.320 -0.224 RESID 96 (K): H 8.057 8.057 7.779 0.278 RESID 97 (M): N 119.269 119.269 119.086 0.183 RESID 97 (M): HA 4.146 4.146 4.220 -0.074 RESID 97 (M): CA 59.020 59.020 58.450 0.570 RESID 97 (M): CB 32.949 32.949 32.349 0.600 RESID 97 (M): H 7.791 7.791 7.793 -0.002 RESID 98 (F): N 120.493 120.493 120.730 -0.237 RESID 98 (F): HA 3.686 3.686 3.996 -0.310 RESID 98 (F): CA 62.257 62.257 62.192 0.065 RESID 98 (F): CB 39.929 39.929 39.105 0.824 RESID 98 (F): H 8.584 8.584 8.945 -0.361 RESID 99 (L): N 118.196 118.196 119.691 -1.495 RESID 99 (L): HA 3.923 3.923 4.017 -0.094 RESID 99 (L): CA 57.670 57.670 57.843 -0.173 RESID 99 (L): CB 41.371 41.371 40.940 0.431 RESID 99 (L): H 9.148 9.148 8.586 0.562 RESID 100 (Y): N 119.695 119.695 120.583 -0.888 RESID 100 (Y): HA 4.179 4.179 3.873 0.306 RESID 100 (Y): CA 60.511 60.511 62.138 -1.627 RESID 100 (Y): CB 37.397 37.397 37.949 -0.552 RESID 100 (Y): H 7.699 7.699 8.447 -0.748 RESID 101 (A): N 123.078 123.078 120.553 2.525 RESID 101 (A): HA 2.916 2.916 3.640 -0.724 RESID 101 (A): CA 55.042 55.042 54.619 0.423 RESID 101 (A): CB 16.049 16.049 17.475 -1.426 RESID 101 (A): H 7.385 7.385 7.682 -0.297 RESID 102 (D): N 117.073 117.073 118.753 -1.680 RESID 102 (D): HA 4.287 4.287 4.334 -0.047 RESID 102 (D): CA 57.049 57.049 57.183 -0.134 RESID 102 (D): CB 42.898 42.898 40.543 2.355 RESID 102 (D): H 8.539 8.539 7.981 0.557 RESID 103 (N): N 116.630 116.630 117.902 -1.272 RESID 103 (N): HA 4.264 4.264 4.396 -0.132 RESID 103 (N): CA 56.386 56.386 55.813 0.573 RESID 103 (N): CB 38.332 38.332 38.254 0.078 RESID 103 (N): H 7.970 7.970 8.559 -0.589 RESID 104 (E): N 118.811 118.811 119.883 -1.072 RESID 104 (E): HA 3.619 3.619 3.850 -0.231 RESID 104 (E): CA 58.982 58.982 59.007 -0.025 RESID 104 (E): H 7.474 7.474 7.703 -0.229 RESID 105 (D): N 120.013 120.013 119.284 0.729 RESID 105 (D): HA 3.818 3.818 4.344 -0.526 RESID 105 (D): CA 57.508 57.508 56.783 0.725 RESID 105 (D): CB 43.738 43.738 41.154 2.584 RESID 105 (D): H 8.212 8.212 8.052 0.160 RESID 106 (R): N 116.747 116.747 120.109 -3.362 RESID 106 (R): HA 3.804 3.804 4.143 -0.339 RESID 106 (R): CA 59.150 59.150 58.287 0.863 RESID 106 (R): CB 30.083 30.083 30.214 -0.131 RESID 106 (R): H 8.532 8.532 8.108 0.424 RESID 107 (A): N 119.388 119.388 118.497 0.891 RESID 107 (A): HA 4.232 4.232 4.168 0.064 RESID 107 (A): CA 51.407 51.407 52.753 -1.346 RESID 107 (A): CB 18.572 18.572 18.981 -0.409 RESID 107 (A): H 7.302 7.302 7.551 -0.249 RESID 108 (G): N 108.840 108.840 105.651 3.189 RESID 108 (G): CA 45.735 45.735 44.648 1.087 RESID 108 (G): H 7.905 7.905 7.664 0.241 RESID 109 (R): N 121.140 121.140 120.368 0.772 RESID 109 (R): HA 4.126 4.126 4.303 -0.177 RESID 109 (R): CA 55.361 55.361 54.877 0.484 RESID 109 (R): H 7.642 7.642 7.186 0.456 RESID 110 (F): N 119.534 119.534 122.617 -3.083 RESID 110 (F): HA 4.950 4.950 4.863 0.087 RESID 110 (F): CA 55.415 55.415 56.982 -1.567 RESID 110 (F): H 7.644 7.644 8.341 -0.697 RESID 111 (H): N 116.408 116.408 120.438 -4.030 RESID 111 (H): HA 4.757 4.757 4.822 -0.065 RESID 111 (H): CB 32.022 32.022 33.509 -1.487 RESID 111 (H): H 6.789 6.789 8.164 -1.375 RESID 112 (K): N 119.836 119.836 122.678 -2.842 RESID 112 (K): HA 4.059 4.059 4.074 -0.015 RESID 112 (K): H 8.267 8.267 8.973 -0.706 RESID 113 (N): N 118.047 118.047 118.067 -0.020 RESID 113 (N): HA 4.737 4.737 4.519 0.218 RESID 113 (N): CB 38.295 38.295 37.294 1.001 RESID 113 (N): H 8.831 8.831 8.230 0.601 RESID 114 (M): N 119.081 119.081 119.993 -0.912 RESID 114 (M): HA 4.379 4.379 4.224 0.155 RESID 114 (M): CA 58.194 58.194 59.335 -1.141 RESID 114 (M): H 8.520 8.520 7.684 0.836 RESID 115 (I): N 125.193 125.193 120.383 4.810 RESID 115 (I): HA 3.651 3.651 3.799 -0.148 RESID 115 (I): CA 66.869 66.869 65.391 1.478 RESID 115 (I): CB 39.162 39.162 37.599 1.563 RESID 115 (I): H 7.737 7.737 7.729 0.008 RESID 116 (K): N 118.190 118.190 120.069 -1.879 RESID 116 (K): HA 4.150 4.150 4.036 0.114 RESID 116 (K): CA 59.379 59.379 59.387 -0.008 RESID 116 (K): CB 32.097 32.097 31.947 0.150 RESID 116 (K): H 8.393 8.393 7.814 0.579 RESID 117 (S): N 117.471 117.471 117.266 0.205 RESID 117 (S): HA 4.096 4.096 4.264 -0.168 RESID 117 (S): CA 63.167 63.167 61.963 1.204 RESID 117 (S): CB 63.135 63.135 62.825 0.310 RESID 117 (S): H 8.138 8.138 8.120 0.018 RESID 118 (F): N 121.885 121.885 121.915 -0.030 RESID 118 (F): HA 4.408 4.408 4.167 0.241 RESID 118 (F): CA 61.176 61.176 61.801 -0.625 RESID 118 (F): CB 38.889 38.889 38.661 0.228 RESID 118 (F): H 8.168 8.168 8.316 -0.148 RESID 119 (Y): N 118.356 118.356 119.910 -1.554 RESID 119 (Y): HA 3.935 3.935 4.044 -0.109 RESID 119 (Y): CA 62.261 62.261 62.409 -0.148 RESID 119 (Y): CB 38.498 38.498 38.624 -0.126 RESID 119 (Y): H 8.693 8.693 8.310 0.383 RESID 120 (T): N 117.468 117.468 115.460 2.008 RESID 120 (T): HA 3.705 3.705 3.799 -0.094 RESID 120 (T): CA 67.393 67.393 66.802 0.591 RESID 120 (T): CB 68.041 68.041 68.302 -0.261 RESID 120 (T): H 9.582 9.582 7.877 1.705 RESID 121 (A): N 124.210 124.210 125.485 -1.275 RESID 121 (A): HA 3.940 3.940 3.859 0.081 RESID 121 (A): CA 56.508 56.508 55.424 1.084 RESID 121 (A): CB 17.325 17.325 18.096 -0.771 RESID 121 (A): H 8.444 8.444 7.826 0.618 RESID 122 (S): N 111.334 111.334 115.165 -3.831 RESID 122 (S): HA 4.009 4.009 4.091 -0.082 RESID 122 (S): CA 62.531 62.531 62.334 0.197 RESID 122 (S): CB 63.051 63.051 62.972 0.079 RESID 122 (S): H 7.724 7.724 7.817 -0.093 RESID 123 (L): N 122.307 122.307 123.737 -1.430 RESID 123 (L): HA 4.092 4.092 4.118 -0.026 RESID 123 (L): CA 57.100 57.100 57.790 -0.690 RESID 123 (L): CB 41.615 41.615 41.902 -0.287 RESID 123 (L): H 7.507 7.507 7.717 -0.210 RESID 124 (L): N 117.851 117.851 119.316 -1.465 RESID 124 (L): HA 3.935 3.935 3.890 0.045 RESID 124 (L): CA 56.967 56.967 58.226 -1.259 RESID 124 (L): CB 41.832 41.832 41.789 0.043 RESID 124 (L): H 8.457 8.457 7.854 0.603 RESID 125 (I): N 118.695 118.695 119.542 -0.847 RESID 125 (I): HA 3.718 3.718 3.536 0.182 RESID 125 (I): CA 65.097 65.097 65.425 -0.328 RESID 125 (I): CB 36.775 36.775 37.629 -0.854 RESID 125 (I): H 7.766 7.766 7.791 -0.025 RESID 126 (D): N 117.428 117.428 120.544 -3.116 RESID 126 (D): HA 4.128 4.128 4.350 -0.222 RESID 126 (D): CA 57.998 57.998 56.909 1.089 RESID 126 (D): CB 39.372 39.372 39.874 -0.502 RESID 126 (D): H 7.288 7.288 7.802 -0.514 RESID 127 (V): N 120.003 120.003 118.065 1.938 RESID 127 (V): HA 2.992 2.992 3.727 -0.735 RESID 127 (V): CA 65.615 65.615 65.402 0.213 RESID 127 (V): CB 30.498 30.498 31.807 -1.309 RESID 127 (V): H 7.366 7.366 7.236 0.130 RESID 128 (I): N 117.743 117.743 117.715 0.028 RESID 128 (I): HA 3.956 3.956 4.129 -0.173 RESID 128 (I): CA 64.219 64.219 63.619 0.600 RESID 128 (I): CB 37.930 37.930 38.515 -0.585 RESID 128 (I): H 7.727 7.727 7.503 0.224 RESID 129 (T): N 114.535 114.535 114.927 -0.392 RESID 129 (T): HA 4.638 4.638 3.960 0.678 RESID 129 (T): CA 64.808 64.808 66.250 -1.442 RESID 129 (T): CB 69.759 69.759 68.696 1.063 RESID 129 (T): H 7.873 7.873 8.228 -0.355 RESID 130 (V): N 118.351 118.351 118.171 0.180 RESID 130 (V): HA 4.014 4.014 3.747 0.267 RESID 130 (V): CA 64.220 64.220 64.909 -0.689 RESID 130 (V): CB 31.307 31.307 31.054 0.253 RESID 130 (V): H 8.381 8.381 7.554 0.827 RESID 131 (F): N 117.227 117.227 120.069 -2.842 RESID 131 (F): HA 4.567 4.567 4.506 0.061 RESID 131 (F): CA 57.840 57.840 60.048 -2.208 RESID 131 (F): CB 39.029 39.029 39.107 -0.078 RESID 131 (F): H 7.638 7.638 8.149 -0.511 RESID 132 (G): N 106.811 106.811 105.403 1.408 RESID 132 (G): CA 43.921 43.921 44.951 -1.030 RESID 132 (G): H 7.433 7.433 7.860 -0.427 RESID 133 (E): N 119.340 119.340 121.578 -2.238 RESID 133 (E): HA 4.082 4.082 4.661 -0.579 RESID 133 (E): CA 56.504 56.504 55.513 0.991 RESID 133 (E): CB 30.184 30.184 30.286 -0.102 RESID 133 (E): H 8.278 8.278 8.364 -0.086 RESID 134 (L): N 122.134 122.134 126.293 -4.159 RESID 134 (L): HA 4.405 4.405 4.696 -0.291 RESID 134 (L): CA 54.169 54.169 53.862 0.306 RESID 134 (L): CB 43.997 43.997 44.064 -0.067 RESID 134 (L): H 8.410 8.410 8.502 -0.092 RESID 135 (T): N 112.032 112.032 117.561 -5.529 RESID 135 (T): HA 4.220 4.220 4.514 -0.294 RESID 135 (T): CA 60.449 60.449 60.036 0.413 RESID 135 (T): CB 70.386 70.386 70.442 -0.056 RESID 135 (T): H 8.192 8.192 8.108 0.084 RESID 136 (D): N 121.429 121.429 122.744 -1.315 RESID 136 (D): HA 4.191 4.191 4.372 -0.181 RESID 136 (D): CA 57.415 57.415 57.206 0.209 RESID 136 (D): CB 40.518 40.518 40.747 -0.229 RESID 136 (D): H 8.793 8.793 8.711 0.082 RESID 137 (E): N 117.727 117.727 119.774 -2.047 RESID 137 (E): HA 3.670 3.670 3.805 -0.135 RESID 137 (E): CA 59.503 59.503 59.647 -0.144 RESID 137 (E): CB 29.175 29.175 29.124 0.051 RESID 137 (E): H 8.427 8.427 7.823 0.604 RESID 138 (N): N 118.528 118.528 117.090 1.438 RESID 138 (N): HA 4.488 4.488 4.657 -0.169 RESID 138 (N): CA 55.536 55.536 56.219 -0.683 RESID 138 (N): CB 37.903 37.903 37.972 -0.069 RESID 138 (N): H 7.504 7.504 8.291 -0.787 RESID 139 (V): N 122.269 122.269 120.581 1.688 RESID 139 (V): HA 3.383 3.383 3.579 -0.196 RESID 139 (V): CA 67.168 67.168 66.877 0.291 RESID 139 (V): CB 31.765 31.765 31.119 0.645 RESID 139 (V): H 8.249 8.249 7.921 0.328 RESID 140 (K): HA 3.947 3.947 3.819 0.128 RESID 140 (K): CA 59.691 59.691 59.899 -0.208 RESID 140 (K): CB 32.044 32.044 32.007 0.037 RESID 140 (K): H 7.994 7.994 8.248 -0.254 RESID 141 (H): N 117.389 117.389 118.643 -1.254 RESID 141 (H): HA 4.296 4.296 4.228 0.068 RESID 141 (H): CA 57.657 57.657 59.596 -1.939 RESID 141 (H): CB 28.500 28.500 29.679 -1.179 RESID 141 (H): H 8.491 8.491 7.749 0.742 RESID 142 (R): HA 3.728 3.728 4.030 -0.302 RESID 142 (R): CA 61.356 61.356 59.564 1.792 RESID 142 (R): H 8.529 8.529 8.328 0.201 RESID 143 (K): N 117.710 117.710 119.340 -1.630 RESID 143 (K): HA 4.050 4.050 3.496 0.554 RESID 143 (K): CA 59.368 59.368 59.148 0.220 RESID 143 (K): CB 32.794 32.794 31.742 1.052 RESID 143 (K): H 7.664 7.664 7.815 -0.151 RESID 144 (Y): HA 4.275 4.275 4.067 0.208 RESID 144 (Y): CA 62.445 62.445 61.558 0.887 RESID 144 (Y): CB 39.542 39.542 38.606 0.936 RESID 144 (Y): H 8.269 8.269 8.452 -0.183 RESID 145 (A): N 118.744 118.744 121.872 -3.128 RESID 145 (A): HA 3.667 3.667 3.644 0.023 RESID 145 (A): CA 54.777 54.777 55.207 -0.430 RESID 145 (A): CB 18.761 18.761 18.311 0.450 RESID 145 (A): H 8.825 8.825 8.855 -0.030 RESID 146 (R): N 116.092 116.092 118.712 -2.620 RESID 146 (R): HA 3.865 3.865 4.084 -0.219 RESID 146 (R): CA 59.666 59.666 59.567 0.099 RESID 146 (R): CB 30.400 30.400 29.872 0.528 RESID 146 (R): H 8.024 8.024 8.227 -0.203 RESID 147 (W): N 119.666 119.666 119.544 0.122 RESID 147 (W): HA 4.224 4.224 4.432 -0.208 RESID 147 (W): CA 60.996 60.996 58.533 2.463 RESID 147 (W): CB 28.593 28.593 28.397 0.196 RESID 147 (W): H 8.014 8.014 7.942 0.072 RESID 148 (K): N 118.775 118.775 119.848 -1.073 RESID 148 (K): HA 3.212 3.212 3.726 -0.514 RESID 148 (K): CA 58.399 58.399 59.196 -0.797 RESID 148 (K): CB 30.846 30.846 31.343 -0.497 RESID 148 (K): H 8.619 8.619 8.285 0.334 RESID 149 (A): HA 3.889 3.889 3.990 -0.101 RESID 149 (A): CA 55.906 55.906 55.505 0.401 RESID 149 (A): CB 18.443 18.443 18.096 0.347 RESID 149 (A): H 7.813 7.813 8.271 -0.458 RESID 150 (T): N 112.174 112.174 116.977 -4.803 RESID 150 (T): HA 3.721 3.721 4.063 -0.342 RESID 150 (T): CA 66.282 66.282 67.343 -1.061 RESID 150 (T): CB 68.853 68.853 69.152 -0.299 RESID 150 (T): H 7.232 7.232 7.877 -0.645 RESID 151 (Y): N 123.353 123.353 123.374 -0.021 RESID 151 (Y): HA 4.005 4.005 4.121 -0.116 RESID 151 (Y): CA 60.334 60.334 61.881 -1.547 RESID 151 (Y): CB 38.246 38.246 38.161 0.085 RESID 151 (Y): H 8.513 8.513 8.369 0.144 RESID 152 (I): N 119.933 119.933 119.040 0.893 RESID 152 (I): HA 2.789 2.789 3.294 -0.505 RESID 152 (I): CA 65.885 65.885 66.138 -0.253 RESID 152 (I): CB 38.194 38.194 37.692 0.502 RESID 152 (I): H 8.860 8.860 8.704 0.156 RESID 153 (H): N 117.221 117.221 119.596 -2.375 RESID 153 (H): HA 3.957 3.957 4.048 -0.091 RESID 153 (H): CA 60.290 60.290 60.413 -0.123 RESID 153 (H): CB 30.363 30.363 29.916 0.448 RESID 153 (H): H 7.757 7.757 8.258 -0.501 RESID 154 (N): N 117.429 117.429 117.891 -0.462 RESID 154 (N): HA 4.124 4.124 4.094 0.030 RESID 154 (N): CA 55.977 55.977 55.796 0.181 RESID 154 (N): CB 37.579 37.579 38.308 -0.729 RESID 154 (N): H 8.355 8.355 8.416 -0.061 RESID 155 (C): N 118.306 118.306 118.847 -0.541 RESID 155 (C): HA 3.881 3.881 3.841 0.040 RESID 155 (C): CA 64.039 64.039 64.078 -0.039 RESID 155 (C): CB 26.124 26.124 26.569 -0.445 RESID 155 (C): H 8.020 8.020 7.974 0.046 RESID 156 (L): N 118.448 118.448 119.948 -1.500 RESID 156 (L): HA 3.944 3.944 3.903 0.041 RESID 156 (L): CA 57.844 57.844 57.865 -0.021 RESID 156 (L): CB 40.196 40.196 41.573 -1.377 RESID 156 (L): H 8.139 8.139 8.460 -0.321 RESID 157 (K): N 120.180 120.180 120.658 -0.478 RESID 157 (K): HA 3.896 3.896 3.982 -0.087 RESID 157 (K): CA 58.474 58.474 58.714 -0.240 RESID 157 (K): CB 31.852 31.852 32.147 -0.295 RESID 157 (K): H 7.912 7.912 8.025 -0.113 RESID 158 (N): N 115.220 115.220 114.954 0.266 RESID 158 (N): HA 4.730 4.730 4.715 0.015 RESID 158 (N): CB 39.411 39.411 38.784 0.627 RESID 158 (N): H 7.422 7.422 7.703 -0.281 RESID 159 (G): N 108.815 108.815 106.896 1.919 RESID 159 (G): CA 46.296 46.296 45.623 0.673 RESID 159 (G): H 7.752 7.752 7.763 -0.011 RESID 160 (E): N 119.601 119.601 120.616 -1.015 RESID 160 (E): HA 4.421 4.421 4.482 -0.061 RESID 160 (E): CA 54.102 54.102 55.175 -1.073 RESID 160 (E): CB 31.969 31.969 31.136 0.833 RESID 160 (E): H 8.174 8.174 7.914 0.260 RESID 161 (T): N 120.600 120.600 114.134 6.466 RESID 161 (T): HA 4.341 4.341 4.349 -0.008 RESID 161 (T): CB 69.624 69.624 68.663 0.961 RESID 161 (T): H 8.714 8.714 8.148 0.566 RESID 162 (P): HA 4.277 4.277 4.504 -0.227 RESID 162 (P): CA 61.790 61.790 62.359 -0.569 RESID 162 (P): CB 31.178 31.178 32.214 -1.036 N HA C CA CB H RESID 3 (A): -0.608 -0.492 ----- 0.425 -1.365 0.088 RESID 4 (L): -0.994 -0.230 ----- -0.070 -0.184 -0.257 RESID 5 (A): 2.400 0.000 ----- -0.134 -0.642 0.485 RESID 6 (P): ----- -0.133 ----- -0.339 -0.284 ----- RESID 7 (L): -0.005 -0.224 ----- 0.823 -0.174 0.196 RESID 8 (P): ----- 0.249 ----- ----- ----- ----- RESID 9 (P): ----- -0.075 ----- -0.470 -0.565 ----- RESID 10 (L): 1.488 -0.662 ----- -0.097 0.448 -0.147 RESID 11 (P): ----- -0.268 ----- 0.101 -0.176 ----- RESID 12 (A): 3.382 -0.091 ----- 0.590 -1.045 0.389 RESID 13 (Q): -3.261 -0.104 ----- -0.094 -0.544 1.296 RESID 14 (F): 1.069 0.212 ----- -2.845 -0.342 0.222 RESID 15 (K): -1.326 -0.160 ----- 0.386 -0.087 -0.204 RESID 16 (S): -2.113 -0.069 ----- 0.414 -0.601 0.730 RESID 17 (I): -0.702 0.772 ----- 1.095 0.471 -0.261 RESID 18 (Q): -1.132 -0.111 ----- -0.227 0.110 0.189 RESID 19 (H): 1.723 0.200 ----- -1.210 0.461 0.789 RESID 20 (H): 5.511 -0.370 ----- 1.874 0.132 0.365 RESID 21 (L): 1.414 -0.126 ----- -0.871 0.279 0.029 RESID 22 (R): 1.342 -0.117 ----- -0.120 -0.325 -0.096 RESID 23 (T): 0.168 -0.328 ----- 1.100 -0.498 0.397 RESID 24 (A): 0.562 0.018 ----- 0.914 0.791 0.324 RESID 25 (Q): -1.774 0.383 ----- -0.701 0.136 -0.268 RESID 26 (E): -2.858 0.046 ----- -0.928 -0.386 0.644 RESID 27 (H): -2.919 0.022 ----- -0.234 -0.503 -0.605 RESID 28 (D): 4.607 -0.230 ----- 2.412 -0.521 -0.533 RESID 29 (K): -3.565 0.380 ----- -1.788 0.154 0.457 RESID 30 (R): 0.019 -0.117 ----- 0.737 1.422 -0.095 RESID 31 (D): -6.090 -0.281 ----- 1.246 -3.178 0.439 RESID 32 (P): ----- -0.500 ----- -0.600 -0.026 ----- RESID 33 (V): -2.467 -0.210 ----- -0.584 -0.091 -0.887 RESID 34 (V): 0.787 -0.280 ----- -0.029 1.280 -0.386 RESID 35 (A): -1.167 -0.065 ----- 0.672 0.948 0.413 RESID 36 (Y): -2.062 -0.083 ----- -0.658 -0.147 0.149 RESID 37 (Y): -0.079 -0.118 ----- 1.329 -0.185 0.365 RESID 38 (C): -1.841 0.328 ----- 0.161 0.951 -0.114 RESID 39 (R): -3.477 -0.297 ----- 1.276 ----- -1.476 RESID 40 (L): 2.042 -0.107 ----- 0.498 0.699 0.728 RESID 41 (Y): -1.562 -0.305 ----- 0.187 0.878 0.637 RESID 42 (A): 1.133 -0.293 ----- 0.555 -0.013 0.206 RESID 43 (M): -0.835 -0.052 ----- -1.401 ----- 0.229 RESID 44 (Q): -0.843 -0.031 ----- 0.109 -0.594 0.497 RESID 45 (T): 4.788 -0.213 ----- 1.074 -0.473 0.398 RESID 46 (G): 0.234 ----- ----- 0.046 ----- 0.146 RESID 47 (M): 0.677 -0.527 ----- 1.085 0.365 -0.131 RESID 48 (K): -4.910 -0.025 ----- -0.840 0.198 -0.623 RESID 49 (I): 2.547 -0.034 ----- 1.092 0.852 0.014 RESID 50 (D): 0.299 -0.303 ----- 1.455 -1.959 0.344 RESID 51 (S): 3.744 0.006 ----- -2.413 0.077 0.080 RESID 52 (K): 0.140 -0.174 ----- ----- 2.268 0.847 RESID 53 (T): 1.279 -0.505 ----- 2.779 -2.043 1.082 RESID 54 (P): ----- -0.055 ----- 1.154 -0.340 ----- RESID 55 (E): -0.769 -0.278 ----- 0.982 -0.511 0.879 RESID 56 (C): -0.166 -0.365 ----- 0.645 -0.081 -1.123 RESID 57 (R): -1.375 0.025 ----- 0.207 ----- -0.627 RESID 58 (K): 1.638 0.006 ----- 0.192 0.147 0.719 RESID 59 (F): -1.430 -0.498 ----- 1.419 0.412 -0.360 RESID 60 (L): -2.976 0.015 ----- -0.147 -0.452 -0.111 RESID 61 (S): -0.114 0.107 ----- -0.509 -0.406 -0.346 RESID 62 (K): -1.058 0.159 ----- -1.633 -1.343 -0.255 RESID 63 (L): 1.356 -0.031 ----- 0.182 -0.397 -0.027 RESID 64 (M): 2.970 0.070 ----- 0.774 0.003 0.059 RESID 65 (D): -1.343 -0.284 ----- 0.233 -1.004 0.019 RESID 66 (Q): 0.655 0.081 ----- ----- -0.618 0.048 RESID 67 (L): -0.874 0.065 ----- 0.354 ----- 0.553 RESID 68 (E): -0.410 0.017 ----- -0.140 0.198 0.576 RESID 69 (A): -0.668 0.075 ----- -0.151 -0.277 -0.070 RESID 70 (L): 1.081 0.110 ----- -0.172 0.871 0.650 RESID 71 (K): ----- -0.361 ----- ----- -0.089 0.901 RESID 72 (K): -0.743 0.058 ----- -0.125 ----- -0.159 RESID 73 (Q): 0.791 -0.022 ----- -0.302 0.246 -0.034 RESID 74 (L): 0.929 0.232 ----- -1.256 -0.318 0.154 RESID 75 (G): -0.149 ----- ----- 1.265 ----- -1.088 RESID 76 (D): -4.561 -0.158 ----- 0.334 0.020 0.095 RESID 77 (N): -0.109 -0.381 ----- 2.209 -1.544 -0.268 RESID 78 (E): 2.819 0.096 ----- -0.972 -0.015 0.275 RESID 79 (A): -6.321 -0.181 ----- -2.267 0.679 -0.571 RESID 80 (I): 0.205 0.363 ----- -3.754 -0.142 -0.088 RESID 81 (T): 0.543 -0.046 ----- -0.683 -0.692 -0.199 RESID 82 (Q): -1.101 0.101 ----- ----- -1.877 -0.089 RESID 83 (E): 2.745 -0.343 ----- 1.514 -0.148 0.053 RESID 84 (I): -0.152 0.067 ----- -0.240 0.804 0.787 RESID 85 (V): 2.567 0.034 ----- -0.991 0.305 -0.807 RESID 86 (G): 2.865 ----- ----- 1.781 ----- 0.192 RESID 87 (C): -0.166 -1.087 ----- 0.018 -0.533 0.013 RESID 88 (A): -1.976 0.143 ----- -0.342 -0.310 -0.728 RESID 89 (H): -1.152 -0.124 ----- -0.508 0.283 0.483 RESID 90 (L): 0.497 -0.118 ----- -0.601 0.175 -0.458 RESID 91 (E): 0.431 -0.118 ----- 0.597 0.616 0.793 RESID 92 (N): -1.477 0.035 ----- 0.128 -0.104 0.498 RESID 93 (Y): 0.775 0.468 ----- -1.960 0.435 -0.202 RESID 94 (A): -0.789 -0.232 ----- 0.072 -0.554 0.565 RESID 95 (L): ----- 0.251 ----- ----- 0.004 0.549 RESID 96 (K): 0.299 -0.009 ----- 0.055 -0.224 0.278 RESID 97 (M): 0.183 -0.074 ----- 0.570 0.600 -0.002 RESID 98 (F): -0.237 -0.310 ----- 0.065 0.824 -0.361 RESID 99 (L): -1.495 -0.094 ----- -0.173 0.431 0.562 RESID 100 (Y): -0.888 0.306 ----- -1.627 -0.552 -0.748 RESID 101 (A): 2.525 -0.724 ----- 0.423 -1.426 -0.297 RESID 102 (D): -1.680 -0.047 ----- -0.134 2.355 0.557 RESID 103 (N): -1.272 -0.132 ----- 0.573 0.078 -0.589 RESID 104 (E): -1.072 -0.231 ----- -0.025 ----- -0.229 RESID 105 (D): 0.729 -0.526 ----- 0.725 2.584 0.160 RESID 106 (R): -3.362 -0.339 ----- 0.863 -0.131 0.424 RESID 107 (A): 0.891 0.064 ----- -1.346 -0.409 -0.249 RESID 108 (G): 3.189 ----- ----- 1.087 ----- 0.241 RESID 109 (R): 0.772 -0.177 ----- 0.484 ----- 0.456 RESID 110 (F): -3.083 0.087 ----- -1.567 ----- -0.697 RESID 111 (H): -4.030 -0.065 ----- ----- -1.487 -1.375 RESID 112 (K): -2.842 -0.015 ----- ----- ----- -0.706 RESID 113 (N): -0.020 0.218 ----- ----- 1.001 0.601 RESID 114 (M): -0.912 0.155 ----- -1.141 ----- 0.836 RESID 115 (I): 4.810 -0.148 ----- 1.478 1.563 0.008 RESID 116 (K): -1.879 0.114 ----- -0.008 0.150 0.579 RESID 117 (S): 0.205 -0.168 ----- 1.204 0.310 0.018 RESID 118 (F): -0.030 0.241 ----- -0.625 0.228 -0.148 RESID 119 (Y): -1.554 -0.109 ----- -0.148 -0.126 0.383 RESID 120 (T): 2.008 -0.094 ----- 0.591 -0.261 1.705 RESID 121 (A): -1.275 0.081 ----- 1.084 -0.771 0.618 RESID 122 (S): -3.831 -0.082 ----- 0.197 0.079 -0.093 RESID 123 (L): -1.430 -0.026 ----- -0.690 -0.287 -0.210 RESID 124 (L): -1.465 0.045 ----- -1.259 0.043 0.603 RESID 125 (I): -0.847 0.182 ----- -0.328 -0.854 -0.025 RESID 126 (D): -3.116 -0.222 ----- 1.089 -0.502 -0.514 RESID 127 (V): 1.938 -0.735 ----- 0.213 -1.309 0.130 RESID 128 (I): 0.028 -0.173 ----- 0.600 -0.585 0.224 RESID 129 (T): -0.392 0.678 ----- -1.442 1.063 -0.355 RESID 130 (V): 0.180 0.267 ----- -0.689 0.253 0.827 RESID 131 (F): -2.842 0.061 ----- -2.208 -0.078 -0.511 RESID 132 (G): 1.408 ----- ----- -1.030 ----- -0.427 RESID 133 (E): -2.238 -0.579 ----- 0.991 -0.102 -0.086 RESID 134 (L): -4.159 -0.291 ----- 0.306 -0.067 -0.092 RESID 135 (T): -5.529 -0.294 ----- 0.413 -0.056 0.084 RESID 136 (D): -1.315 -0.181 ----- 0.209 -0.229 0.082 RESID 137 (E): -2.047 -0.135 ----- -0.144 0.051 0.604 RESID 138 (N): 1.438 -0.169 ----- -0.683 -0.069 -0.787 RESID 139 (V): 1.688 -0.196 ----- 0.291 0.645 0.328 RESID 140 (K): ----- 0.128 ----- -0.208 0.037 -0.254 RESID 141 (H): -1.254 0.068 ----- -1.939 -1.179 0.742 RESID 142 (R): ----- -0.302 ----- 1.792 ----- 0.201 RESID 143 (K): -1.630 0.554 ----- 0.220 1.052 -0.151 RESID 144 (Y): ----- 0.208 ----- 0.887 0.936 -0.183 RESID 145 (A): -3.128 0.023 ----- -0.430 0.450 -0.030 RESID 146 (R): -2.620 -0.219 ----- 0.099 0.528 -0.203 RESID 147 (W): 0.122 -0.208 ----- 2.463 0.196 0.072 RESID 148 (K): -1.073 -0.514 ----- -0.797 -0.497 0.334 RESID 149 (A): ----- -0.101 ----- 0.401 0.347 -0.458 RESID 150 (T): -4.803 -0.342 ----- -1.061 -0.299 -0.645 RESID 151 (Y): -0.021 -0.116 ----- -1.547 0.085 0.144 RESID 152 (I): 0.893 -0.505 ----- -0.253 0.502 0.156 RESID 153 (H): -2.375 -0.091 ----- -0.123 0.448 -0.501 RESID 154 (N): -0.462 0.030 ----- 0.181 -0.729 -0.061 RESID 155 (C): -0.541 0.040 ----- -0.039 -0.445 0.046 RESID 156 (L): -1.500 0.041 ----- -0.021 -1.377 -0.321 RESID 157 (K): -0.478 -0.087 ----- -0.240 -0.295 -0.113 RESID 158 (N): 0.266 0.015 ----- ----- 0.627 -0.281 RESID 159 (G): 1.919 ----- ----- 0.673 ----- -0.011 RESID 160 (E): -1.015 -0.061 ----- -1.073 0.833 0.260 RESID 161 (T): 6.466 -0.008 ----- ----- 0.961 0.566 RESID 162 (P): ----- -0.227 ----- -0.569 -1.036 ----- DATA CS_STAT_INFO N RMS: 2.227 ppm Count: 148 Average Difference: 0.363 +/- 2.205 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 167 Average Difference: 0.074 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.033 ppm Count: 150 Average Difference: -0.011 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 143 Average Difference: 0.056 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 154 Average Difference: -0.062 +/- 0.503 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 123.361 2.533 RESID 2 (A): HA 4.192 4.192 4.755 -0.563 RESID 2 (A): CA 52.096 52.096 51.739 0.357 RESID 2 (A): CB 19.072 19.072 20.500 -1.427 RESID 2 (A): H 8.413 8.413 8.099 0.314 RESID 3 (A): N 123.543 123.543 123.103 0.440 RESID 3 (A): HA 4.226 4.226 4.854 -0.628 RESID 3 (A): CA 51.943 51.943 51.963 -0.020 RESID 3 (A): CB 18.992 18.992 20.088 -1.096 RESID 3 (A): H 8.233 8.233 8.071 0.162 RESID 4 (L): N 121.641 121.641 121.603 0.038 RESID 4 (L): HA 4.284 4.284 4.591 -0.307 RESID 4 (L): CA 53.885 53.885 54.137 -0.252 RESID 4 (L): CB 42.307 42.307 43.248 -0.942 RESID 4 (L): H 8.114 8.114 8.397 -0.283 RESID 5 (A): N 128.329 128.329 126.044 2.285 RESID 5 (A): HA 4.453 4.453 4.386 0.067 RESID 5 (A): CA 50.164 50.164 50.415 -0.251 RESID 5 (A): CB 17.687 17.687 18.314 -0.627 RESID 5 (A): H 8.623 8.623 8.169 0.454 RESID 6 (P): HA 4.274 4.274 4.355 -0.081 RESID 6 (P): CA 62.403 62.403 62.619 -0.216 RESID 6 (P): CB 32.105 32.105 32.427 -0.322 RESID 7 (L): N 122.228 122.228 122.112 0.116 RESID 7 (L): HA 4.324 4.324 4.484 -0.160 RESID 7 (L): CA 52.914 52.914 52.046 0.868 RESID 7 (L): CB 40.952 40.952 40.842 0.110 RESID 7 (L): H 8.264 8.264 8.109 0.155 RESID 8 (P): HA 4.745 4.745 4.450 0.295 RESID 9 (P): HA 4.200 4.200 4.296 -0.096 RESID 9 (P): CA 62.648 62.648 63.203 -0.555 RESID 9 (P): CB 31.646 31.646 32.215 -0.569 RESID 10 (L): N 125.824 125.824 124.547 1.277 RESID 10 (L): HA 3.742 3.742 4.524 -0.782 RESID 10 (L): CA 53.064 53.064 53.042 0.021 RESID 10 (L): CB 42.980 42.980 42.315 0.665 RESID 10 (L): H 8.172 8.172 8.276 -0.104 RESID 11 (P): HA 4.175 4.175 4.489 -0.314 RESID 11 (P): CA 62.124 62.124 62.102 0.022 RESID 11 (P): CB 32.442 32.442 32.700 -0.258 RESID 12 (A): N 128.292 128.292 124.386 3.906 RESID 12 (A): HA 3.920 3.920 4.060 -0.140 RESID 12 (A): CA 55.057 55.057 54.503 0.554 RESID 12 (A): CB 17.918 17.918 18.689 -0.771 RESID 12 (A): H 8.851 8.851 8.561 0.290 RESID 13 (Q): N 115.075 115.075 116.052 -0.977 RESID 13 (Q): HA 4.024 4.024 4.211 -0.187 RESID 13 (Q): CA 58.436 58.436 58.237 0.199 RESID 13 (Q): CB 28.058 28.058 28.769 -0.711 RESID 13 (Q): H 9.448 9.448 8.368 1.080 RESID 14 (F): N 116.832 116.832 117.509 -0.677 RESID 14 (F): HA 4.865 4.865 4.652 0.213 RESID 14 (F): CA 52.224 52.224 55.961 -3.737 RESID 14 (F): CB 36.841 36.841 38.945 -2.104 RESID 14 (F): H 7.970 7.970 7.949 0.021 RESID 15 (K): N 120.886 120.886 121.826 -0.940 RESID 15 (K): HA 3.852 3.852 3.843 0.009 RESID 15 (K): CA 60.248 60.248 59.989 0.259 RESID 15 (K): CB 32.137 32.137 31.901 0.237 RESID 15 (K): H 7.358 7.358 7.718 -0.360 RESID 16 (S): N 111.755 111.755 114.762 -3.007 RESID 16 (S): HA 4.321 4.321 4.265 0.056 RESID 16 (S): CA 61.099 61.099 60.957 0.142 RESID 16 (S): CB 62.700 62.700 63.325 -0.625 RESID 16 (S): H 8.733 8.733 7.933 0.800 RESID 17 (I): N 113.676 113.676 114.787 -1.111 RESID 17 (I): HA 6.002 6.002 4.738 1.264 RESID 17 (I): CA 60.675 60.675 59.463 1.212 RESID 17 (I): CB 37.907 37.907 36.974 0.933 RESID 17 (I): H 7.692 7.692 8.167 -0.475 RESID 18 (Q): N 122.213 122.213 122.345 -0.132 RESID 18 (Q): HA 3.875 3.875 3.934 -0.059 RESID 18 (Q): CA 59.886 59.886 59.694 0.192 RESID 18 (Q): CB 29.027 29.027 28.511 0.516 RESID 18 (Q): H 7.810 7.810 7.751 0.059 RESID 19 (H): N 118.333 118.333 116.949 1.384 RESID 19 (H): HA 4.547 4.547 4.261 0.286 RESID 19 (H): CA 58.358 58.358 60.126 -1.768 RESID 19 (H): CB 30.164 30.164 29.654 0.510 RESID 19 (H): H 9.436 9.436 8.384 1.052 RESID 20 (H): N 124.401 124.401 119.567 4.834 RESID 20 (H): HA 3.958 3.958 4.287 -0.329 RESID 20 (H): CA 62.329 62.329 59.637 2.692 RESID 20 (H): CB 30.170 30.170 29.869 0.301 RESID 20 (H): H 8.456 8.456 7.946 0.510 RESID 21 (L): N 118.826 118.826 118.312 0.514 RESID 21 (L): HA 4.096 4.096 4.032 0.064 RESID 21 (L): CA 57.730 57.730 58.435 -0.705 RESID 21 (L): CB 41.415 41.415 41.199 0.216 RESID 21 (L): H 8.028 8.028 7.885 0.143 RESID 22 (R): N 121.674 121.674 119.389 2.285 RESID 22 (R): HA 4.227 4.227 4.000 0.227 RESID 22 (R): CA 59.535 59.535 59.660 -0.125 RESID 22 (R): CB 29.809 29.809 29.794 0.015 RESID 22 (R): H 8.103 8.103 8.164 -0.061 RESID 23 (T): N 116.419 116.419 116.369 0.050 RESID 23 (T): HA 4.113 4.113 4.061 0.052 RESID 23 (T): CA 67.072 67.072 66.471 0.601 RESID 23 (T): CB 68.245 68.245 68.926 -0.681 RESID 23 (T): H 8.208 8.208 8.328 -0.120 RESID 24 (A): N 125.741 125.741 124.057 1.684 RESID 24 (A): HA 3.928 3.928 4.157 -0.229 RESID 24 (A): CA 56.675 56.675 54.906 1.770 RESID 24 (A): CB 19.011 19.011 18.307 0.704 RESID 24 (A): H 8.149 8.149 8.489 -0.340 RESID 25 (Q): N 115.916 115.916 117.893 -1.977 RESID 25 (Q): HA 4.375 4.375 4.269 0.106 RESID 25 (Q): CA 58.060 58.060 58.722 -0.662 RESID 25 (Q): CB 28.423 28.423 29.027 -0.605 RESID 25 (Q): H 7.785 7.785 8.620 -0.835 RESID 26 (E): N 117.821 117.821 115.710 2.111 RESID 26 (E): HA 4.089 4.089 4.186 -0.097 RESID 26 (E): CA 58.165 58.165 57.893 0.272 RESID 26 (E): CB 29.323 29.323 29.100 0.223 RESID 26 (E): H 8.457 8.457 7.829 0.628 RESID 27 (H): N 115.762 115.762 118.383 -2.621 RESID 27 (H): HA 4.380 4.380 4.643 -0.263 RESID 27 (H): CA 59.076 59.076 58.656 0.420 RESID 27 (H): CB 29.049 29.049 30.535 -1.486 RESID 27 (H): H 7.962 7.962 7.799 0.163 RESID 28 (D): N 123.640 123.640 120.065 3.575 RESID 28 (D): HA 4.332 4.332 4.483 -0.151 RESID 28 (D): CA 58.935 58.935 57.546 1.389 RESID 28 (D): CB 40.355 40.355 40.967 -0.612 RESID 28 (D): H 7.593 7.593 8.073 -0.480 RESID 29 (K): N 113.398 113.398 113.844 -0.446 RESID 29 (K): HA 4.395 4.395 4.243 0.152 RESID 29 (K): CA 56.654 56.654 57.718 -1.064 RESID 29 (K): CB 32.708 32.708 32.150 0.558 RESID 29 (K): H 8.013 8.013 8.145 -0.132 RESID 30 (R): N 117.542 117.542 120.105 -2.563 RESID 30 (R): HA 4.244 4.244 4.393 -0.149 RESID 30 (R): CA 57.994 57.994 57.137 0.857 RESID 30 (R): CB 32.658 32.658 32.360 0.298 RESID 30 (R): H 7.873 7.873 7.403 0.470 RESID 31 (D): N 112.265 112.265 118.087 -5.822 RESID 31 (D): HA 4.866 4.866 5.138 -0.272 RESID 31 (D): CA 52.200 52.200 51.794 0.407 RESID 31 (D): CB 40.932 40.932 43.190 -2.258 RESID 31 (D): H 8.808 8.808 8.580 0.228 RESID 32 (P): HA 4.411 4.411 4.295 0.116 RESID 32 (P): CA 63.963 63.963 64.961 -0.998 RESID 32 (P): CB 32.908 32.908 32.261 0.647 RESID 33 (V): N 117.414 117.414 116.571 0.843 RESID 33 (V): HA 3.480 3.480 3.594 -0.114 RESID 33 (V): CA 66.518 66.518 66.552 -0.034 RESID 33 (V): CB 31.120 31.120 30.867 0.253 RESID 33 (V): H 7.656 7.656 7.803 -0.147 RESID 34 (V): N 120.456 120.456 119.979 0.477 RESID 34 (V): HA 3.561 3.561 3.498 0.063 RESID 34 (V): CA 66.828 66.828 66.739 0.089 RESID 34 (V): CB 32.442 32.442 30.834 1.608 RESID 34 (V): H 7.234 7.234 7.559 -0.325 RESID 35 (A): N 121.869 121.869 122.611 -0.742 RESID 35 (A): HA 3.909 3.909 4.020 -0.111 RESID 35 (A): CA 56.024 56.024 55.243 0.781 RESID 35 (A): CB 19.264 19.264 18.315 0.949 RESID 35 (A): H 8.096 8.096 7.745 0.351 RESID 36 (Y): N 117.995 117.995 120.816 -2.821 RESID 36 (Y): HA 3.826 3.826 3.918 -0.092 RESID 36 (Y): CA 62.044 62.044 62.671 -0.627 RESID 36 (Y): CB 38.136 38.136 38.410 -0.273 RESID 36 (Y): H 8.271 8.271 8.427 -0.156 RESID 37 (Y): N 116.773 116.773 117.149 -0.376 RESID 37 (Y): HA 4.046 4.046 4.270 -0.224 RESID 37 (Y): CA 63.831 63.831 62.001 1.831 RESID 37 (Y): CB 37.749 37.749 38.178 -0.429 RESID 37 (Y): H 8.213 8.213 7.936 0.277 RESID 38 (C): N 116.194 116.194 119.123 -2.929 RESID 38 (C): HA 4.370 4.370 4.000 0.370 RESID 38 (C): CA 64.389 64.389 63.624 0.765 RESID 38 (C): CB 27.945 27.945 27.597 0.348 RESID 38 (C): H 8.695 8.695 8.797 -0.102 RESID 39 (R): N 117.023 117.023 119.406 -2.383 RESID 39 (R): HA 3.804 3.804 4.005 -0.201 RESID 39 (R): CA 60.198 60.198 58.804 1.394 RESID 39 (R): H 7.005 7.005 8.305 -1.300 RESID 40 (L): N 123.317 123.317 121.152 2.165 RESID 40 (L): HA 3.813 3.813 3.904 -0.091 RESID 40 (L): CA 58.181 58.181 57.818 0.363 RESID 40 (L): CB 42.085 42.085 41.238 0.847 RESID 40 (L): H 8.326 8.326 7.480 0.846 RESID 41 (Y): N 118.320 118.320 119.714 -1.394 RESID 41 (Y): HA 3.732 3.732 3.888 -0.156 RESID 41 (Y): CA 61.418 61.418 59.297 2.121 RESID 41 (Y): CB 38.953 38.953 37.539 1.413 RESID 41 (Y): H 8.533 8.533 7.878 0.655 RESID 42 (A): N 123.644 123.644 121.464 2.180 RESID 42 (A): HA 3.482 3.482 3.553 -0.071 RESID 42 (A): CA 55.157 55.157 54.700 0.457 RESID 42 (A): CB 18.413 18.413 18.260 0.153 RESID 42 (A): H 7.962 7.962 7.496 0.466 RESID 43 (M): N 117.932 117.932 118.738 -0.806 RESID 43 (M): HA 3.696 3.696 3.876 -0.180 RESID 43 (M): CA 58.675 58.675 60.038 -1.363 RESID 43 (M): H 8.433 8.433 7.977 0.456 RESID 44 (Q): N 116.738 116.738 118.345 -1.607 RESID 44 (Q): HA 3.773 3.773 3.930 -0.157 RESID 44 (Q): CA 58.924 58.924 59.056 -0.132 RESID 44 (Q): CB 27.921 27.921 28.621 -0.700 RESID 44 (Q): H 8.307 8.307 7.899 0.408 RESID 45 (T): N 116.249 116.249 115.660 0.589 RESID 45 (T): HA 3.479 3.479 3.915 -0.436 RESID 45 (T): CA 66.529 66.529 66.266 0.263 RESID 45 (T): CB 67.635 67.635 68.415 -0.780 RESID 45 (T): H 7.954 7.954 7.837 0.117 RESID 46 (G): N 110.016 110.016 109.880 0.136 RESID 46 (G): CA 46.653 46.653 46.952 -0.298 RESID 46 (G): H 8.429 8.429 8.369 0.060 RESID 47 (M): N 118.040 118.040 119.486 -1.446 RESID 47 (M): HA 3.876 3.876 4.621 -0.745 RESID 47 (M): CA 58.136 58.136 57.925 0.211 RESID 47 (M): CB 32.445 32.445 32.125 0.320 RESID 47 (M): H 8.160 8.160 8.493 -0.333 RESID 48 (K): N 116.712 116.712 120.540 -3.828 RESID 48 (K): HA 4.012 4.012 4.019 -0.007 RESID 48 (K): CA 57.945 57.945 59.025 -1.080 RESID 48 (K): CB 32.533 32.533 32.391 0.142 RESID 48 (K): H 6.958 6.958 7.508 -0.550 RESID 49 (I): N 120.903 120.903 117.216 3.687 RESID 49 (I): HA 3.718 3.718 3.857 -0.139 RESID 49 (I): CA 64.863 64.863 63.929 0.934 RESID 49 (I): CB 39.087 39.087 38.667 0.420 RESID 49 (I): H 7.609 7.609 7.515 0.094 RESID 50 (D): N 115.959 115.959 118.222 -2.263 RESID 50 (D): HA 4.488 4.488 4.985 -0.497 RESID 50 (D): CA 55.393 55.393 53.545 1.848 RESID 50 (D): CB 40.952 40.952 42.154 -1.202 RESID 50 (D): H 8.214 8.214 7.678 0.536 RESID 51 (S): N 115.917 115.917 118.683 -2.766 RESID 51 (S): HA 4.566 4.566 4.292 0.274 RESID 51 (S): CA 56.544 56.544 61.264 -4.720 RESID 51 (S): CB 64.126 64.126 63.805 0.321 RESID 51 (S): H 8.438 8.438 8.743 -0.305 RESID 52 (K): N 122.213 122.213 117.692 4.521 RESID 52 (K): HA 4.438 4.438 4.537 -0.099 RESID 52 (K): CB 35.344 35.344 33.600 1.744 RESID 52 (K): H 8.937 8.937 7.844 1.093 RESID 53 (T): N 122.291 122.291 119.332 2.959 RESID 53 (T): HA 4.273 4.273 4.775 -0.502 RESID 53 (T): CA 61.837 61.837 58.481 3.356 RESID 53 (T): CB 68.067 68.067 70.595 -2.528 RESID 53 (T): H 9.437 9.437 8.146 1.291 RESID 54 (P): HA 4.050 4.050 4.133 -0.083 RESID 54 (P): CA 66.870 66.870 65.896 0.974 RESID 54 (P): CB 31.670 31.670 31.937 -0.267 RESID 55 (E): N 116.532 116.532 117.236 -0.704 RESID 55 (E): HA 4.024 4.024 4.251 -0.227 RESID 55 (E): CA 59.870 59.870 58.800 1.070 RESID 55 (E): CB 28.759 28.759 29.322 -0.563 RESID 55 (E): H 9.352 9.352 8.724 0.628 RESID 56 (C): N 119.066 119.066 118.506 0.560 RESID 56 (C): HA 3.759 3.759 3.906 -0.147 RESID 56 (C): CA 63.167 63.167 62.824 0.343 RESID 56 (C): CB 26.891 26.891 26.718 0.173 RESID 56 (C): H 7.126 7.126 8.240 -1.114 RESID 57 (R): N 119.779 119.779 121.422 -1.643 RESID 57 (R): HA 3.876 3.876 3.919 -0.043 RESID 57 (R): CA 60.025 60.025 59.806 0.219 RESID 57 (R): H 8.252 8.252 8.665 -0.413 RESID 58 (K): N 119.155 119.155 117.558 1.597 RESID 58 (K): HA 4.056 4.056 4.068 -0.012 RESID 58 (K): CA 59.205 59.205 59.059 0.146 RESID 58 (K): CB 32.127 32.127 31.656 0.471 RESID 58 (K): H 8.394 8.394 7.878 0.516 RESID 59 (F): N 119.989 119.989 121.842 -1.853 RESID 59 (F): HA 3.748 3.748 4.145 -0.397 RESID 59 (F): CA 63.103 63.103 61.641 1.462 RESID 59 (F): CB 39.644 39.644 39.361 0.283 RESID 59 (F): H 7.720 7.720 7.458 0.262 RESID 60 (L): N 117.203 117.203 119.814 -2.611 RESID 60 (L): HA 3.991 3.991 4.038 -0.047 RESID 60 (L): CA 57.969 57.969 58.151 -0.182 RESID 60 (L): CB 41.187 41.187 41.706 -0.519 RESID 60 (L): H 8.685 8.685 8.996 -0.311 RESID 61 (S): N 114.724 114.724 115.868 -1.144 RESID 61 (S): HA 4.188 4.188 4.101 0.087 RESID 61 (S): CA 61.650 61.650 62.359 -0.709 RESID 61 (S): CB 62.589 62.589 62.834 -0.245 RESID 61 (S): H 8.107 8.107 8.051 0.056 RESID 62 (K): N 120.164 120.164 121.335 -1.171 RESID 62 (K): HA 4.147 4.147 4.011 0.136 RESID 62 (K): CA 57.139 57.139 59.195 -2.056 RESID 62 (K): CB 30.881 30.881 32.302 -1.421 RESID 62 (K): H 7.541 7.541 7.757 -0.216 RESID 63 (L): N 123.446 123.446 121.928 1.518 RESID 63 (L): HA 3.926 3.926 3.841 0.085 RESID 63 (L): CA 57.709 57.709 58.025 -0.316 RESID 63 (L): CB 41.222 41.222 41.802 -0.580 RESID 63 (L): H 8.238 8.238 8.126 0.112 RESID 64 (M): N 120.864 120.864 117.619 3.245 RESID 64 (M): HA 4.143 4.143 4.109 0.034 RESID 64 (M): CA 58.644 58.644 57.215 1.429 RESID 64 (M): CB 31.625 31.625 31.490 0.135 RESID 64 (M): H 8.608 8.608 8.537 0.071 RESID 65 (D): N 119.121 119.121 120.789 -1.668 RESID 65 (D): HA 4.373 4.373 4.426 -0.053 RESID 65 (D): CA 57.390 57.390 57.027 0.363 RESID 65 (D): CB 39.956 39.956 40.755 -0.799 RESID 65 (D): H 7.857 7.857 7.990 -0.133 RESID 66 (Q): N 119.748 119.748 119.830 -0.082 RESID 66 (Q): HA 4.084 4.084 4.031 0.053 RESID 66 (Q): CB 28.222 28.222 28.513 -0.291 RESID 66 (Q): H 7.703 7.703 8.112 -0.409 RESID 67 (L): N 120.349 120.349 121.019 -0.670 RESID 67 (L): HA 3.890 3.890 3.853 0.037 RESID 67 (L): CA 58.914 58.914 58.404 0.510 RESID 67 (L): H 8.356 8.356 7.742 0.614 RESID 68 (E): N 118.268 118.268 119.481 -1.213 RESID 68 (E): HA 4.018 4.018 3.867 0.151 RESID 68 (E): CA 59.174 59.174 59.591 -0.417 RESID 68 (E): CB 29.419 29.419 29.695 -0.276 RESID 68 (E): H 8.547 8.547 8.090 0.457 RESID 69 (A): N 122.349 122.349 122.334 0.015 RESID 69 (A): HA 4.126 4.126 4.075 0.051 RESID 69 (A): CA 54.937 54.937 55.147 -0.210 RESID 69 (A): CB 18.147 18.147 18.193 -0.046 RESID 69 (A): H 7.853 7.853 8.260 -0.407 RESID 70 (L): N 120.257 120.257 119.207 1.050 RESID 70 (L): HA 4.016 4.016 3.886 0.130 RESID 70 (L): CA 57.750 57.750 57.886 -0.136 RESID 70 (L): CB 42.623 42.623 41.717 0.906 RESID 70 (L): H 8.553 8.553 7.748 0.805 RESID 71 (K): HA 3.431 3.431 3.800 -0.369 RESID 71 (K): CB 32.132 32.132 32.309 -0.177 RESID 71 (K): H 8.636 8.636 7.895 0.741 RESID 72 (K): N 117.417 117.417 118.092 -0.675 RESID 72 (K): HA 4.007 4.007 3.998 0.009 RESID 72 (K): CA 58.936 58.936 58.787 0.149 RESID 72 (K): H 7.620 7.620 7.765 -0.145 RESID 73 (Q): N 119.180 119.180 118.287 0.893 RESID 73 (Q): HA 4.027 4.027 4.064 -0.037 RESID 73 (Q): CA 58.084 58.084 58.314 -0.230 RESID 73 (Q): CB 29.044 29.044 28.801 0.243 RESID 73 (Q): H 7.798 7.798 7.830 -0.032 RESID 74 (L): N 118.230 118.230 117.368 0.862 RESID 74 (L): HA 4.258 4.258 3.980 0.278 RESID 74 (L): CA 55.050 55.050 56.118 -1.068 RESID 74 (L): CB 42.380 42.380 42.550 -0.170 RESID 74 (L): H 8.050 8.050 7.768 0.282 RESID 75 (G): N 106.441 106.441 106.773 -0.332 RESID 75 (G): CA 47.098 47.098 45.348 1.750 RESID 75 (G): H 7.420 7.420 8.291 -0.871 RESID 76 (D): N 121.520 121.520 126.815 -5.295 RESID 76 (D): HA 4.533 4.533 4.768 -0.235 RESID 76 (D): CA 53.148 53.148 53.068 0.080 RESID 76 (D): CB 39.714 39.714 40.140 -0.426 RESID 76 (D): H 8.332 8.332 8.350 -0.018 RESID 77 (N): N 121.250 121.250 122.503 -1.253 RESID 77 (N): HA 4.489 4.489 4.869 -0.380 RESID 77 (N): CA 54.063 54.063 52.437 1.626 RESID 77 (N): CB 40.058 40.058 41.802 -1.744 RESID 77 (N): H 7.725 7.725 7.987 -0.262 RESID 78 (E): N 129.390 129.390 124.454 4.936 RESID 78 (E): HA 4.225 4.225 4.075 0.150 RESID 78 (E): CA 58.888 58.888 59.860 -0.972 RESID 78 (E): CB 29.698 29.698 29.877 -0.179 RESID 78 (E): H 9.282 9.282 8.922 0.360 RESID 79 (A): N 116.576 116.576 117.888 -1.312 RESID 79 (A): HA 4.079 4.079 4.322 -0.243 RESID 79 (A): CA 53.222 53.222 53.846 -0.624 RESID 79 (A): CB 19.347 19.347 18.522 0.825 RESID 79 (A): H 8.285 8.285 8.359 -0.074 RESID 80 (I): N 116.410 116.410 114.832 1.578 RESID 80 (I): HA 4.043 4.043 3.882 0.161 RESID 80 (I): CA 59.695 59.695 61.557 -1.862 RESID 80 (I): CB 36.642 36.642 38.928 -2.286 RESID 80 (I): H 7.857 7.857 7.447 0.410 RESID 81 (T): N 110.649 110.649 111.482 -0.833 RESID 81 (T): HA 4.079 4.079 4.301 -0.222 RESID 81 (T): CA 63.509 63.509 62.650 0.859 RESID 81 (T): CB 68.764 68.764 69.897 -1.133 RESID 81 (T): H 7.869 7.869 7.874 -0.005 RESID 82 (Q): N 120.522 120.522 122.099 -1.577 RESID 82 (Q): HA 4.743 4.743 4.636 0.107 RESID 82 (Q): CB 29.184 29.184 30.400 -1.216 RESID 82 (Q): H 8.016 8.016 7.818 0.198 RESID 83 (E): N 126.907 126.907 127.261 -0.354 RESID 83 (E): HA 4.011 4.011 4.100 -0.089 RESID 83 (E): CA 60.736 60.736 59.252 1.484 RESID 83 (E): CB 29.353 29.353 29.311 0.042 RESID 83 (E): H 9.146 9.146 9.082 0.064 RESID 84 (I): N 115.693 115.693 115.014 0.679 RESID 84 (I): HA 3.764 3.764 3.576 0.188 RESID 84 (I): CA 63.908 63.908 64.459 -0.551 RESID 84 (I): CB 37.762 37.762 37.091 0.671 RESID 84 (I): H 8.460 8.460 7.769 0.691 RESID 85 (V): N 123.415 123.415 120.721 2.694 RESID 85 (V): HA 3.714 3.714 3.646 0.068 RESID 85 (V): CA 65.226 65.226 66.470 -1.244 RESID 85 (V): CB 31.142 31.142 31.056 0.086 RESID 85 (V): H 7.034 7.034 7.638 -0.604 RESID 86 (G): N 110.422 110.422 106.996 3.426 RESID 86 (G): CA 49.167 49.167 47.173 1.994 RESID 86 (G): H 8.139 8.139 7.829 0.310 RESID 87 (C): N 121.087 121.087 120.489 0.598 RESID 87 (C): HA 2.923 2.923 3.603 -0.680 RESID 87 (C): CA 62.064 62.064 64.193 -2.129 RESID 87 (C): CB 25.682 25.682 27.105 -1.423 RESID 87 (C): H 8.052 8.052 7.914 0.138 RESID 88 (A): N 119.739 119.739 122.975 -3.236 RESID 88 (A): HA 4.109 4.109 4.008 0.101 RESID 88 (A): CA 54.895 54.895 54.718 0.177 RESID 88 (A): CB 17.680 17.680 18.078 -0.398 RESID 88 (A): H 7.230 7.230 7.724 -0.494 RESID 89 (H): N 118.056 118.056 119.097 -1.041 RESID 89 (H): HA 4.172 4.172 4.214 -0.042 RESID 89 (H): CA 59.587 59.587 60.169 -0.582 RESID 89 (H): CB 30.446 30.446 29.990 0.456 RESID 89 (H): H 8.190 8.190 7.702 0.488 RESID 90 (L): N 120.375 120.375 119.491 0.884 RESID 90 (L): HA 3.953 3.953 3.934 0.019 RESID 90 (L): CA 57.959 57.959 58.386 -0.427 RESID 90 (L): CB 41.434 41.434 41.576 -0.142 RESID 90 (L): H 8.115 8.115 7.913 0.202 RESID 91 (E): N 119.711 119.711 120.104 -0.393 RESID 91 (E): HA 3.801 3.801 3.832 -0.031 RESID 91 (E): CA 60.130 60.130 59.844 0.286 RESID 91 (E): CB 29.870 29.870 29.397 0.473 RESID 91 (E): H 9.186 9.186 8.045 1.141 RESID 92 (N): N 116.626 116.626 117.670 -1.044 RESID 92 (N): HA 4.411 4.411 4.412 -0.001 RESID 92 (N): CA 56.280 56.280 55.993 0.286 RESID 92 (N): CB 38.464 38.464 38.694 -0.230 RESID 92 (N): H 8.392 8.392 7.842 0.550 RESID 93 (Y): N 121.123 121.123 120.160 0.963 RESID 93 (Y): HA 4.465 4.465 4.164 0.301 RESID 93 (Y): CA 59.339 59.339 61.091 -1.752 RESID 93 (Y): CB 38.593 38.593 38.024 0.569 RESID 93 (Y): H 7.742 7.742 8.036 -0.293 RESID 94 (A): N 120.589 120.589 121.615 -1.026 RESID 94 (A): HA 3.742 3.742 4.046 -0.304 RESID 94 (A): CA 55.340 55.340 55.302 0.038 RESID 94 (A): CB 17.779 17.779 18.442 -0.663 RESID 94 (A): H 8.811 8.811 8.640 0.171 RESID 95 (L): HA 4.132 4.132 4.019 0.113 RESID 95 (L): CB 40.964 40.964 40.942 0.022 RESID 95 (L): H 8.345 8.345 7.874 0.471 RESID 96 (K): N 119.704 119.704 119.773 -0.069 RESID 96 (K): HA 3.971 3.971 3.952 0.019 RESID 96 (K): CA 59.877 59.877 59.856 0.021 RESID 96 (K): CB 32.096 32.096 32.232 -0.136 RESID 96 (K): H 8.057 8.057 7.896 0.161 RESID 97 (M): N 119.269 119.269 118.465 0.804 RESID 97 (M): HA 4.146 4.146 4.240 -0.094 RESID 97 (M): CA 59.020 59.020 58.072 0.948 RESID 97 (M): CB 32.949 32.949 32.301 0.648 RESID 97 (M): H 7.791 7.791 7.928 -0.137 RESID 98 (F): N 120.493 120.493 120.690 -0.197 RESID 98 (F): HA 3.686 3.686 4.104 -0.418 RESID 98 (F): CA 62.257 62.257 62.505 -0.248 RESID 98 (F): CB 39.929 39.929 39.255 0.674 RESID 98 (F): H 8.584 8.584 8.375 0.209 RESID 99 (L): N 118.196 118.196 118.920 -0.724 RESID 99 (L): HA 3.923 3.923 3.956 -0.033 RESID 99 (L): CA 57.670 57.670 58.133 -0.463 RESID 99 (L): CB 41.371 41.371 41.650 -0.279 RESID 99 (L): H 9.148 9.148 8.568 0.580 RESID 100 (Y): N 119.695 119.695 120.724 -1.029 RESID 100 (Y): HA 4.179 4.179 3.945 0.234 RESID 100 (Y): CA 60.511 60.511 61.933 -1.422 RESID 100 (Y): CB 37.397 37.397 38.255 -0.858 RESID 100 (Y): H 7.699 7.699 8.339 -0.640 RESID 101 (A): N 123.078 123.078 120.241 2.837 RESID 101 (A): HA 2.916 2.916 3.686 -0.769 RESID 101 (A): CA 55.042 55.042 55.049 -0.007 RESID 101 (A): CB 16.049 16.049 17.433 -1.385 RESID 101 (A): H 7.385 7.385 8.079 -0.694 RESID 102 (D): N 117.073 117.073 118.855 -1.782 RESID 102 (D): HA 4.287 4.287 4.337 -0.050 RESID 102 (D): CA 57.049 57.049 56.873 0.176 RESID 102 (D): CB 42.898 42.898 40.568 2.330 RESID 102 (D): H 8.539 8.539 7.736 0.803 RESID 103 (N): N 116.630 116.630 118.264 -1.634 RESID 103 (N): HA 4.264 4.264 4.362 -0.098 RESID 103 (N): CA 56.386 56.386 56.134 0.252 RESID 103 (N): CB 38.332 38.332 38.145 0.187 RESID 103 (N): H 7.970 7.970 8.526 -0.556 RESID 104 (E): N 118.811 118.811 119.450 -0.639 RESID 104 (E): HA 3.619 3.619 3.825 -0.206 RESID 104 (E): CA 58.982 58.982 59.228 -0.246 RESID 104 (E): H 7.474 7.474 7.600 -0.126 RESID 105 (D): N 120.013 120.013 119.634 0.379 RESID 105 (D): HA 3.818 3.818 4.104 -0.286 RESID 105 (D): CA 57.508 57.508 56.860 0.648 RESID 105 (D): CB 43.738 43.738 40.420 3.318 RESID 105 (D): H 8.212 8.212 7.688 0.524 RESID 106 (R): N 116.747 116.747 119.869 -3.122 RESID 106 (R): HA 3.804 3.804 4.037 -0.233 RESID 106 (R): CA 59.150 59.150 58.551 0.599 RESID 106 (R): CB 30.083 30.083 30.337 -0.254 RESID 106 (R): H 8.532 8.532 7.774 0.758 RESID 107 (A): N 119.388 119.388 118.455 0.933 RESID 107 (A): HA 4.232 4.232 4.147 0.085 RESID 107 (A): CA 51.407 51.407 52.788 -1.381 RESID 107 (A): CB 18.572 18.572 19.102 -0.529 RESID 107 (A): H 7.302 7.302 7.678 -0.376 RESID 108 (G): N 108.840 108.840 105.781 3.059 RESID 108 (G): CA 45.735 45.735 44.634 1.101 RESID 108 (G): H 7.905 7.905 7.477 0.428 RESID 109 (R): N 121.140 121.140 119.631 1.509 RESID 109 (R): HA 4.126 4.126 4.385 -0.259 RESID 109 (R): CA 55.361 55.361 54.344 1.017 RESID 109 (R): H 7.642 7.642 7.548 0.094 RESID 110 (F): N 119.534 119.534 121.091 -1.557 RESID 110 (F): HA 4.950 4.950 4.581 0.369 RESID 110 (F): CA 55.415 55.415 56.892 -1.476 RESID 110 (F): H 7.644 7.644 8.485 -0.841 RESID 111 (H): N 116.408 116.408 120.693 -4.285 RESID 111 (H): HA 4.757 4.757 4.873 -0.116 RESID 111 (H): CB 32.022 32.022 31.263 0.759 RESID 111 (H): H 6.789 6.789 7.274 -0.485 RESID 112 (K): N 119.836 119.836 119.261 0.575 RESID 112 (K): HA 4.059 4.059 3.976 0.083 RESID 112 (K): H 8.267 8.267 8.774 -0.507 RESID 113 (N): N 118.047 118.047 117.675 0.372 RESID 113 (N): HA 4.737 4.737 4.524 0.213 RESID 113 (N): CB 38.295 38.295 38.065 0.230 RESID 113 (N): H 8.831 8.831 8.585 0.246 RESID 114 (M): N 119.081 119.081 119.761 -0.680 RESID 114 (M): HA 4.379 4.379 4.185 0.194 RESID 114 (M): CA 58.194 58.194 59.722 -1.528 RESID 114 (M): H 8.520 8.520 8.417 0.103 RESID 115 (I): N 125.193 125.193 119.252 5.941 RESID 115 (I): HA 3.651 3.651 3.846 -0.195 RESID 115 (I): CA 66.869 66.869 64.259 2.610 RESID 115 (I): CB 39.162 39.162 36.686 2.476 RESID 115 (I): H 7.737 7.737 7.715 0.022 RESID 116 (K): N 118.190 118.190 120.709 -2.519 RESID 116 (K): HA 4.150 4.150 4.011 0.139 RESID 116 (K): CA 59.379 59.379 60.037 -0.658 RESID 116 (K): CB 32.097 32.097 32.306 -0.209 RESID 116 (K): H 8.393 8.393 8.095 0.297 RESID 117 (S): N 117.471 117.471 115.545 1.926 RESID 117 (S): HA 4.096 4.096 4.231 -0.135 RESID 117 (S): CA 63.167 63.167 62.115 1.052 RESID 117 (S): CB 63.135 63.135 62.960 0.175 RESID 117 (S): H 8.138 8.138 8.359 -0.221 RESID 118 (F): N 121.885 121.885 120.881 1.004 RESID 118 (F): HA 4.408 4.408 4.178 0.230 RESID 118 (F): CA 61.176 61.176 62.066 -0.890 RESID 118 (F): CB 38.889 38.889 38.833 0.056 RESID 118 (F): H 8.168 8.168 7.896 0.272 RESID 119 (Y): N 118.356 118.356 120.162 -1.806 RESID 119 (Y): HA 3.935 3.935 4.117 -0.182 RESID 119 (Y): CA 62.261 62.261 62.589 -0.328 RESID 119 (Y): CB 38.498 38.498 38.737 -0.239 RESID 119 (Y): H 8.693 8.693 8.182 0.511 RESID 120 (T): N 117.468 117.468 116.612 0.856 RESID 120 (T): HA 3.705 3.705 3.971 -0.266 RESID 120 (T): CA 67.393 67.393 67.335 0.058 RESID 120 (T): CB 68.041 68.041 68.671 -0.630 RESID 120 (T): H 9.582 9.582 8.806 0.776 RESID 121 (A): N 124.210 124.210 124.506 -0.296 RESID 121 (A): HA 3.940 3.940 4.002 -0.062 RESID 121 (A): CA 56.508 56.508 55.479 1.029 RESID 121 (A): CB 17.325 17.325 18.134 -0.809 RESID 121 (A): H 8.444 8.444 8.280 0.164 RESID 122 (S): N 111.334 111.334 114.400 -3.066 RESID 122 (S): HA 4.009 4.009 4.198 -0.189 RESID 122 (S): CA 62.531 62.531 61.628 0.903 RESID 122 (S): CB 63.051 63.051 63.233 -0.182 RESID 122 (S): H 7.724 7.724 7.873 -0.149 RESID 123 (L): N 122.307 122.307 123.722 -1.415 RESID 123 (L): HA 4.092 4.092 4.338 -0.246 RESID 123 (L): CA 57.100 57.100 57.868 -0.768 RESID 123 (L): CB 41.615 41.615 41.882 -0.267 RESID 123 (L): H 7.507 7.507 8.126 -0.619 RESID 124 (L): N 117.851 117.851 120.292 -2.441 RESID 124 (L): HA 3.935 3.935 3.977 -0.042 RESID 124 (L): CA 56.967 56.967 58.637 -1.670 RESID 124 (L): CB 41.832 41.832 42.128 -0.296 RESID 124 (L): H 8.457 8.457 8.387 0.070 RESID 125 (I): N 118.695 118.695 119.652 -0.957 RESID 125 (I): HA 3.718 3.718 3.473 0.245 RESID 125 (I): CA 65.097 65.097 65.812 -0.715 RESID 125 (I): CB 36.775 36.775 37.573 -0.798 RESID 125 (I): H 7.766 7.766 8.140 -0.374 RESID 126 (D): N 117.428 117.428 120.090 -2.662 RESID 126 (D): HA 4.128 4.128 4.352 -0.224 RESID 126 (D): CA 57.998 57.998 57.067 0.931 RESID 126 (D): CB 39.372 39.372 40.135 -0.763 RESID 126 (D): H 7.288 7.288 7.836 -0.548 RESID 127 (V): N 120.003 120.003 117.788 2.215 RESID 127 (V): HA 2.992 2.992 3.492 -0.500 RESID 127 (V): CA 65.615 65.615 65.466 0.149 RESID 127 (V): CB 30.498 30.498 31.375 -0.877 RESID 127 (V): H 7.366 7.366 7.653 -0.287 RESID 128 (I): N 117.743 117.743 115.549 2.194 RESID 128 (I): HA 3.956 3.956 4.200 -0.244 RESID 128 (I): CA 64.219 64.219 63.902 0.317 RESID 128 (I): CB 37.930 37.930 37.989 -0.059 RESID 128 (I): H 7.727 7.727 7.515 0.212 RESID 129 (T): N 114.535 114.535 114.109 0.426 RESID 129 (T): HA 4.638 4.638 4.018 0.620 RESID 129 (T): CA 64.808 64.808 65.504 -0.696 RESID 129 (T): CB 69.759 69.759 68.071 1.688 RESID 129 (T): H 7.873 7.873 7.490 0.383 RESID 130 (V): N 118.351 118.351 118.302 0.049 RESID 130 (V): HA 4.014 4.014 3.511 0.503 RESID 130 (V): CA 64.220 64.220 64.757 -0.537 RESID 130 (V): CB 31.307 31.307 30.115 1.192 RESID 130 (V): H 8.381 8.381 7.329 1.052 RESID 131 (F): N 117.227 117.227 120.593 -3.366 RESID 131 (F): HA 4.567 4.567 4.362 0.205 RESID 131 (F): CA 57.840 57.840 59.861 -2.021 RESID 131 (F): CB 39.029 39.029 38.988 0.041 RESID 131 (F): H 7.638 7.638 7.845 -0.207 RESID 132 (G): N 106.811 106.811 104.610 2.201 RESID 132 (G): CA 43.921 43.921 44.820 -0.899 RESID 132 (G): H 7.433 7.433 7.552 -0.119 RESID 133 (E): N 119.340 119.340 122.236 -2.896 RESID 133 (E): HA 4.082 4.082 4.534 -0.452 RESID 133 (E): CA 56.504 56.504 55.900 0.604 RESID 133 (E): CB 30.184 30.184 29.871 0.313 RESID 133 (E): H 8.278 8.278 8.331 -0.053 RESID 134 (L): N 122.134 122.134 127.018 -4.884 RESID 134 (L): HA 4.405 4.405 4.556 -0.151 RESID 134 (L): CA 54.169 54.169 54.222 -0.053 RESID 134 (L): CB 43.997 43.997 43.732 0.265 RESID 134 (L): H 8.410 8.410 8.365 0.045 RESID 135 (T): N 112.032 112.032 117.221 -5.189 RESID 135 (T): HA 4.220 4.220 4.392 -0.172 RESID 135 (T): CA 60.449 60.449 61.357 -0.908 RESID 135 (T): CB 70.386 70.386 70.620 -0.234 RESID 135 (T): H 8.192 8.192 8.294 -0.102 RESID 136 (D): N 121.429 121.429 124.089 -2.660 RESID 136 (D): HA 4.191 4.191 4.396 -0.205 RESID 136 (D): CA 57.415 57.415 57.683 -0.268 RESID 136 (D): CB 40.518 40.518 40.849 -0.331 RESID 136 (D): H 8.793 8.793 8.761 0.032 RESID 137 (E): N 117.727 117.727 119.116 -1.389 RESID 137 (E): HA 3.670 3.670 3.920 -0.250 RESID 137 (E): CA 59.503 59.503 59.876 -0.373 RESID 137 (E): CB 29.175 29.175 28.959 0.216 RESID 137 (E): H 8.427 8.427 7.672 0.755 RESID 138 (N): N 118.528 118.528 116.873 1.655 RESID 138 (N): HA 4.488 4.488 4.409 0.079 RESID 138 (N): CA 55.536 55.536 56.253 -0.717 RESID 138 (N): CB 37.903 37.903 37.952 -0.049 RESID 138 (N): H 7.504 7.504 8.372 -0.868 RESID 139 (V): N 122.269 122.269 120.821 1.448 RESID 139 (V): HA 3.383 3.383 3.622 -0.239 RESID 139 (V): CA 67.168 67.168 66.796 0.372 RESID 139 (V): CB 31.765 31.765 31.071 0.694 RESID 139 (V): H 8.249 8.249 7.770 0.479 RESID 140 (K): HA 3.947 3.947 3.932 0.015 RESID 140 (K): CA 59.691 59.691 59.999 -0.308 RESID 140 (K): CB 32.044 32.044 32.221 -0.177 RESID 140 (K): H 7.994 7.994 8.605 -0.611 RESID 141 (H): N 117.389 117.389 117.746 -0.357 RESID 141 (H): HA 4.296 4.296 4.330 -0.034 RESID 141 (H): CA 57.657 57.657 59.500 -1.843 RESID 141 (H): CB 28.500 28.500 29.892 -1.392 RESID 141 (H): H 8.491 8.491 8.276 0.215 RESID 142 (R): HA 3.728 3.728 3.953 -0.225 RESID 142 (R): CA 61.356 61.356 60.204 1.152 RESID 142 (R): H 8.529 8.529 8.537 -0.008 RESID 143 (K): N 117.710 117.710 118.381 -0.671 RESID 143 (K): HA 4.050 4.050 3.487 0.563 RESID 143 (K): CA 59.368 59.368 59.128 0.240 RESID 143 (K): CB 32.794 32.794 31.811 0.982 RESID 143 (K): H 7.664 7.664 7.688 -0.024 RESID 144 (Y): HA 4.275 4.275 3.995 0.280 RESID 144 (Y): CA 62.445 62.445 61.457 0.988 RESID 144 (Y): CB 39.542 39.542 38.462 1.079 RESID 144 (Y): H 8.269 8.269 7.797 0.472 RESID 145 (A): N 118.744 118.744 121.158 -2.414 RESID 145 (A): HA 3.667 3.667 3.985 -0.318 RESID 145 (A): CA 54.777 54.777 55.201 -0.424 RESID 145 (A): CB 18.761 18.761 18.380 0.381 RESID 145 (A): H 8.825 8.825 8.711 0.114 RESID 146 (R): N 116.092 116.092 118.414 -2.322 RESID 146 (R): HA 3.865 3.865 4.005 -0.140 RESID 146 (R): CA 59.666 59.666 59.455 0.212 RESID 146 (R): CB 30.400 30.400 29.675 0.725 RESID 146 (R): H 8.024 8.024 7.766 0.258 RESID 147 (W): N 119.666 119.666 119.386 0.280 RESID 147 (W): HA 4.224 4.224 4.496 -0.272 RESID 147 (W): CA 60.996 60.996 58.081 2.915 RESID 147 (W): CB 28.593 28.593 28.376 0.217 RESID 147 (W): H 8.014 8.014 7.684 0.330 RESID 148 (K): N 118.775 118.775 120.428 -1.653 RESID 148 (K): HA 3.212 3.212 3.710 -0.498 RESID 148 (K): CA 58.399 58.399 59.148 -0.750 RESID 148 (K): CB 30.846 30.846 31.436 -0.590 RESID 148 (K): H 8.619 8.619 8.201 0.418 RESID 149 (A): HA 3.889 3.889 3.955 -0.066 RESID 149 (A): CA 55.906 55.906 55.220 0.686 RESID 149 (A): CB 18.443 18.443 18.124 0.319 RESID 149 (A): H 7.813 7.813 7.851 -0.038 RESID 150 (T): N 112.174 112.174 117.496 -5.322 RESID 150 (T): HA 3.721 3.721 4.137 -0.416 RESID 150 (T): CA 66.282 66.282 67.221 -0.938 RESID 150 (T): CB 68.853 68.853 68.975 -0.122 RESID 150 (T): H 7.232 7.232 7.912 -0.680 RESID 151 (Y): N 123.353 123.353 123.541 -0.188 RESID 151 (Y): HA 4.005 4.005 4.139 -0.134 RESID 151 (Y): CA 60.334 60.334 62.030 -1.696 RESID 151 (Y): CB 38.246 38.246 38.058 0.188 RESID 151 (Y): H 8.513 8.513 8.732 -0.219 RESID 152 (I): N 119.933 119.933 118.400 1.533 RESID 152 (I): HA 2.789 2.789 3.259 -0.470 RESID 152 (I): CA 65.885 65.885 65.441 0.445 RESID 152 (I): CB 38.194 38.194 37.737 0.457 RESID 152 (I): H 8.860 8.860 7.763 1.097 RESID 153 (H): N 117.221 117.221 119.605 -2.384 RESID 153 (H): HA 3.957 3.957 4.031 -0.074 RESID 153 (H): CA 60.290 60.290 59.980 0.310 RESID 153 (H): CB 30.363 30.363 29.957 0.406 RESID 153 (H): H 7.757 7.757 8.512 -0.755 RESID 154 (N): N 117.429 117.429 117.720 -0.291 RESID 154 (N): HA 4.124 4.124 4.163 -0.039 RESID 154 (N): CA 55.977 55.977 55.708 0.270 RESID 154 (N): CB 37.579 37.579 38.488 -0.909 RESID 154 (N): H 8.355 8.355 8.436 -0.081 RESID 155 (C): N 118.306 118.306 119.606 -1.300 RESID 155 (C): HA 3.881 3.881 3.845 0.036 RESID 155 (C): CA 64.039 64.039 63.098 0.941 RESID 155 (C): CB 26.124 26.124 27.237 -1.113 RESID 155 (C): H 8.020 8.020 7.860 0.160 RESID 156 (L): N 118.448 118.448 120.845 -2.397 RESID 156 (L): HA 3.944 3.944 3.948 -0.004 RESID 156 (L): CA 57.844 57.844 57.511 0.333 RESID 156 (L): CB 40.196 40.196 41.554 -1.358 RESID 156 (L): H 8.139 8.139 8.331 -0.192 RESID 157 (K): N 120.180 120.180 119.840 0.340 RESID 157 (K): HA 3.896 3.896 4.002 -0.106 RESID 157 (K): CA 58.474 58.474 58.934 -0.460 RESID 157 (K): CB 31.852 31.852 32.227 -0.375 RESID 157 (K): H 7.912 7.912 7.915 -0.003 RESID 158 (N): N 115.220 115.220 113.931 1.289 RESID 158 (N): HA 4.730 4.730 4.756 -0.026 RESID 158 (N): CB 39.411 39.411 38.604 0.807 RESID 158 (N): H 7.422 7.422 7.549 -0.127 RESID 159 (G): N 108.815 108.815 109.190 -0.375 RESID 159 (G): CA 46.296 46.296 46.001 0.295 RESID 159 (G): H 7.752 7.752 7.777 -0.025 RESID 160 (E): N 119.601 119.601 119.645 -0.044 RESID 160 (E): HA 4.421 4.421 4.619 -0.198 RESID 160 (E): CA 54.102 54.102 54.409 -0.307 RESID 160 (E): CB 31.969 31.969 32.223 -0.254 RESID 160 (E): H 8.174 8.174 8.131 0.043 RESID 161 (T): N 120.600 120.600 118.051 2.549 RESID 161 (T): HA 4.341 4.341 4.463 -0.122 RESID 161 (T): CB 69.624 69.624 68.487 1.137 RESID 161 (T): H 8.714 8.714 8.266 0.448 RESID 162 (P): HA 4.277 4.277 4.533 -0.256 RESID 162 (P): CA 61.790 61.790 62.262 -0.472 RESID 162 (P): CB 31.178 31.178 32.325 -1.147 N HA C CA CB H RESID 3 (A): 0.440 -0.628 ----- -0.020 -1.096 0.162 RESID 4 (L): 0.038 -0.307 ----- -0.252 -0.942 -0.283 RESID 5 (A): 2.285 0.067 ----- -0.251 -0.627 0.454 RESID 6 (P): ----- -0.081 ----- -0.216 -0.322 ----- RESID 7 (L): 0.116 -0.160 ----- 0.868 0.110 0.155 RESID 8 (P): ----- 0.295 ----- ----- ----- ----- RESID 9 (P): ----- -0.096 ----- -0.555 -0.569 ----- RESID 10 (L): 1.277 -0.782 ----- 0.021 0.665 -0.104 RESID 11 (P): ----- -0.314 ----- 0.022 -0.258 ----- RESID 12 (A): 3.906 -0.140 ----- 0.554 -0.771 0.290 RESID 13 (Q): -0.977 -0.187 ----- 0.199 -0.711 1.080 RESID 14 (F): -0.677 0.213 ----- -3.737 -2.104 0.021 RESID 15 (K): -0.940 0.009 ----- 0.259 0.237 -0.360 RESID 16 (S): -3.007 0.056 ----- 0.142 -0.625 0.800 RESID 17 (I): -1.111 1.264 ----- 1.212 0.933 -0.475 RESID 18 (Q): -0.132 -0.059 ----- 0.192 0.516 0.059 RESID 19 (H): 1.384 0.286 ----- -1.768 0.510 1.052 RESID 20 (H): 4.834 -0.329 ----- 2.692 0.301 0.510 RESID 21 (L): 0.514 0.064 ----- -0.705 0.216 0.143 RESID 22 (R): 2.285 0.227 ----- -0.125 0.015 -0.061 RESID 23 (T): 0.050 0.052 ----- 0.601 -0.681 -0.120 RESID 24 (A): 1.684 -0.229 ----- 1.770 0.704 -0.340 RESID 25 (Q): -1.977 0.106 ----- -0.662 -0.605 -0.835 RESID 26 (E): 2.111 -0.097 ----- 0.272 0.223 0.628 RESID 27 (H): -2.621 -0.263 ----- 0.420 -1.486 0.163 RESID 28 (D): 3.575 -0.151 ----- 1.389 -0.612 -0.480 RESID 29 (K): -0.446 0.152 ----- -1.064 0.558 -0.132 RESID 30 (R): -2.563 -0.149 ----- 0.857 0.298 0.470 RESID 31 (D): -5.822 -0.272 ----- 0.407 -2.258 0.228 RESID 32 (P): ----- 0.116 ----- -0.998 0.647 ----- RESID 33 (V): 0.843 -0.114 ----- -0.034 0.253 -0.147 RESID 34 (V): 0.477 0.063 ----- 0.089 1.608 -0.325 RESID 35 (A): -0.742 -0.111 ----- 0.781 0.949 0.351 RESID 36 (Y): -2.821 -0.092 ----- -0.627 -0.273 -0.156 RESID 37 (Y): -0.376 -0.224 ----- 1.831 -0.429 0.277 RESID 38 (C): -2.929 0.370 ----- 0.765 0.348 -0.102 RESID 39 (R): -2.383 -0.201 ----- 1.394 ----- -1.300 RESID 40 (L): 2.165 -0.091 ----- 0.363 0.847 0.846 RESID 41 (Y): -1.394 -0.156 ----- 2.121 1.413 0.655 RESID 42 (A): 2.180 -0.071 ----- 0.457 0.153 0.466 RESID 43 (M): -0.806 -0.180 ----- -1.363 ----- 0.456 RESID 44 (Q): -1.607 -0.157 ----- -0.132 -0.700 0.408 RESID 45 (T): 0.589 -0.436 ----- 0.263 -0.780 0.117 RESID 46 (G): 0.136 ----- ----- -0.298 ----- 0.060 RESID 47 (M): -1.446 -0.745 ----- 0.211 0.320 -0.333 RESID 48 (K): -3.828 -0.007 ----- -1.080 0.142 -0.550 RESID 49 (I): 3.687 -0.139 ----- 0.934 0.420 0.094 RESID 50 (D): -2.263 -0.497 ----- 1.848 -1.202 0.536 RESID 51 (S): -2.766 0.274 ----- -4.720 0.321 -0.305 RESID 52 (K): 4.521 -0.099 ----- ----- 1.744 1.093 RESID 53 (T): 2.959 -0.502 ----- 3.356 -2.528 1.291 RESID 54 (P): ----- -0.083 ----- 0.974 -0.267 ----- RESID 55 (E): -0.704 -0.227 ----- 1.070 -0.563 0.628 RESID 56 (C): 0.560 -0.147 ----- 0.343 0.173 -1.114 RESID 57 (R): -1.643 -0.043 ----- 0.219 ----- -0.413 RESID 58 (K): 1.597 -0.012 ----- 0.146 0.471 0.516 RESID 59 (F): -1.853 -0.397 ----- 1.462 0.283 0.262 RESID 60 (L): -2.611 -0.047 ----- -0.182 -0.519 -0.311 RESID 61 (S): -1.144 0.087 ----- -0.709 -0.245 0.056 RESID 62 (K): -1.171 0.136 ----- -2.056 -1.421 -0.216 RESID 63 (L): 1.518 0.085 ----- -0.316 -0.580 0.112 RESID 64 (M): 3.245 0.034 ----- 1.429 0.135 0.071 RESID 65 (D): -1.668 -0.053 ----- 0.363 -0.799 -0.133 RESID 66 (Q): -0.082 0.053 ----- ----- -0.291 -0.409 RESID 67 (L): -0.670 0.037 ----- 0.510 ----- 0.614 RESID 68 (E): -1.213 0.151 ----- -0.417 -0.276 0.457 RESID 69 (A): 0.015 0.051 ----- -0.210 -0.046 -0.407 RESID 70 (L): 1.050 0.130 ----- -0.136 0.906 0.805 RESID 71 (K): ----- -0.369 ----- ----- -0.177 0.741 RESID 72 (K): -0.675 0.009 ----- 0.149 ----- -0.145 RESID 73 (Q): 0.893 -0.037 ----- -0.230 0.243 -0.032 RESID 74 (L): 0.862 0.278 ----- -1.068 -0.170 0.282 RESID 75 (G): -0.332 ----- ----- 1.750 ----- -0.871 RESID 76 (D): -5.295 -0.235 ----- 0.080 -0.426 -0.018 RESID 77 (N): -1.253 -0.380 ----- 1.626 -1.744 -0.262 RESID 78 (E): 4.936 0.150 ----- -0.972 -0.179 0.360 RESID 79 (A): -1.312 -0.243 ----- -0.624 0.825 -0.074 RESID 80 (I): 1.578 0.161 ----- -1.862 -2.286 0.410 RESID 81 (T): -0.833 -0.222 ----- 0.859 -1.133 -0.005 RESID 82 (Q): -1.577 0.107 ----- ----- -1.216 0.198 RESID 83 (E): -0.354 -0.089 ----- 1.484 0.042 0.064 RESID 84 (I): 0.679 0.188 ----- -0.551 0.671 0.691 RESID 85 (V): 2.694 0.068 ----- -1.244 0.086 -0.604 RESID 86 (G): 3.426 ----- ----- 1.994 ----- 0.310 RESID 87 (C): 0.598 -0.680 ----- -2.129 -1.423 0.138 RESID 88 (A): -3.236 0.101 ----- 0.177 -0.398 -0.494 RESID 89 (H): -1.041 -0.042 ----- -0.582 0.456 0.488 RESID 90 (L): 0.884 0.019 ----- -0.427 -0.142 0.202 RESID 91 (E): -0.393 -0.031 ----- 0.286 0.473 1.141 RESID 92 (N): -1.044 -0.001 ----- 0.286 -0.230 0.550 RESID 93 (Y): 0.963 0.301 ----- -1.752 0.569 -0.293 RESID 94 (A): -1.026 -0.304 ----- 0.038 -0.663 0.171 RESID 95 (L): ----- 0.113 ----- ----- 0.022 0.471 RESID 96 (K): -0.069 0.019 ----- 0.021 -0.136 0.161 RESID 97 (M): 0.804 -0.094 ----- 0.948 0.648 -0.137 RESID 98 (F): -0.197 -0.418 ----- -0.248 0.674 0.209 RESID 99 (L): -0.724 -0.033 ----- -0.463 -0.279 0.580 RESID 100 (Y): -1.029 0.234 ----- -1.422 -0.858 -0.640 RESID 101 (A): 2.837 -0.769 ----- -0.007 -1.385 -0.694 RESID 102 (D): -1.782 -0.050 ----- 0.176 2.330 0.803 RESID 103 (N): -1.634 -0.098 ----- 0.252 0.187 -0.556 RESID 104 (E): -0.639 -0.206 ----- -0.246 ----- -0.126 RESID 105 (D): 0.379 -0.286 ----- 0.648 3.318 0.524 RESID 106 (R): -3.122 -0.233 ----- 0.599 -0.254 0.758 RESID 107 (A): 0.933 0.085 ----- -1.381 -0.529 -0.376 RESID 108 (G): 3.059 ----- ----- 1.101 ----- 0.428 RESID 109 (R): 1.509 -0.259 ----- 1.017 ----- 0.094 RESID 110 (F): -1.557 0.369 ----- -1.476 ----- -0.841 RESID 111 (H): -4.285 -0.116 ----- ----- 0.759 -0.485 RESID 112 (K): 0.575 0.083 ----- ----- ----- -0.507 RESID 113 (N): 0.372 0.213 ----- ----- 0.230 0.246 RESID 114 (M): -0.680 0.194 ----- -1.528 ----- 0.103 RESID 115 (I): 5.941 -0.195 ----- 2.610 2.476 0.022 RESID 116 (K): -2.519 0.139 ----- -0.658 -0.209 0.297 RESID 117 (S): 1.926 -0.135 ----- 1.052 0.175 -0.221 RESID 118 (F): 1.004 0.230 ----- -0.890 0.056 0.272 RESID 119 (Y): -1.806 -0.182 ----- -0.328 -0.239 0.511 RESID 120 (T): 0.856 -0.266 ----- 0.058 -0.630 0.776 RESID 121 (A): -0.296 -0.062 ----- 1.029 -0.809 0.164 RESID 122 (S): -3.066 -0.189 ----- 0.903 -0.182 -0.149 RESID 123 (L): -1.415 -0.246 ----- -0.768 -0.267 -0.619 RESID 124 (L): -2.441 -0.042 ----- -1.670 -0.296 0.070 RESID 125 (I): -0.957 0.245 ----- -0.715 -0.798 -0.374 RESID 126 (D): -2.662 -0.224 ----- 0.931 -0.763 -0.548 RESID 127 (V): 2.215 -0.500 ----- 0.149 -0.877 -0.287 RESID 128 (I): 2.194 -0.244 ----- 0.317 -0.059 0.212 RESID 129 (T): 0.426 0.620 ----- -0.696 1.688 0.383 RESID 130 (V): 0.049 0.503 ----- -0.537 1.192 1.052 RESID 131 (F): -3.366 0.205 ----- -2.021 0.041 -0.207 RESID 132 (G): 2.201 ----- ----- -0.899 ----- -0.119 RESID 133 (E): -2.896 -0.452 ----- 0.604 0.313 -0.053 RESID 134 (L): -4.884 -0.151 ----- -0.053 0.265 0.045 RESID 135 (T): -5.189 -0.172 ----- -0.908 -0.234 -0.102 RESID 136 (D): -2.660 -0.205 ----- -0.268 -0.331 0.032 RESID 137 (E): -1.389 -0.250 ----- -0.373 0.216 0.755 RESID 138 (N): 1.655 0.079 ----- -0.717 -0.049 -0.868 RESID 139 (V): 1.448 -0.239 ----- 0.372 0.694 0.479 RESID 140 (K): ----- 0.015 ----- -0.308 -0.177 -0.611 RESID 141 (H): -0.357 -0.034 ----- -1.843 -1.392 0.215 RESID 142 (R): ----- -0.225 ----- 1.152 ----- -0.008 RESID 143 (K): -0.671 0.563 ----- 0.240 0.982 -0.024 RESID 144 (Y): ----- 0.280 ----- 0.988 1.079 0.472 RESID 145 (A): -2.414 -0.318 ----- -0.424 0.381 0.114 RESID 146 (R): -2.322 -0.140 ----- 0.212 0.725 0.258 RESID 147 (W): 0.280 -0.272 ----- 2.915 0.217 0.330 RESID 148 (K): -1.653 -0.498 ----- -0.750 -0.590 0.418 RESID 149 (A): ----- -0.066 ----- 0.686 0.319 -0.038 RESID 150 (T): -5.322 -0.416 ----- -0.938 -0.122 -0.680 RESID 151 (Y): -0.188 -0.134 ----- -1.696 0.188 -0.219 RESID 152 (I): 1.533 -0.470 ----- 0.445 0.457 1.097 RESID 153 (H): -2.384 -0.074 ----- 0.310 0.406 -0.755 RESID 154 (N): -0.291 -0.039 ----- 0.270 -0.909 -0.081 RESID 155 (C): -1.300 0.036 ----- 0.941 -1.113 0.160 RESID 156 (L): -2.397 -0.004 ----- 0.333 -1.358 -0.192 RESID 157 (K): 0.340 -0.106 ----- -0.460 -0.375 -0.003 RESID 158 (N): 1.289 -0.026 ----- ----- 0.807 -0.127 RESID 159 (G): -0.375 ----- ----- 0.295 ----- -0.025 RESID 160 (E): -0.044 -0.198 ----- -0.307 -0.254 0.043 RESID 161 (T): 2.549 -0.122 ----- ----- 1.137 0.448 RESID 162 (P): ----- -0.256 ----- -0.472 -1.147 ----- DATA CS_STAT_INFO N RMS: 2.165 ppm Count: 148 Average Difference: 0.265 +/- 2.156 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 167 Average Difference: 0.065 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 150 Average Difference: -0.026 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 0.884 ppm Count: 143 Average Difference: 0.077 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 154 Average Difference: -0.082 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 124.283 1.611 RESID 2 (A): HA 4.192 4.192 4.339 -0.147 RESID 2 (A): CA 52.096 52.096 52.504 -0.408 RESID 2 (A): CB 19.072 19.072 19.190 -0.118 RESID 2 (A): H 8.413 8.413 8.235 0.178 RESID 3 (A): N 123.543 123.543 126.605 -3.062 RESID 3 (A): HA 4.226 4.226 4.662 -0.436 RESID 3 (A): CA 51.943 51.943 51.296 0.647 RESID 3 (A): CB 18.992 18.992 20.584 -1.592 RESID 3 (A): H 8.233 8.233 8.070 0.163 RESID 4 (L): N 121.641 121.641 120.223 1.418 RESID 4 (L): HA 4.284 4.284 4.553 -0.269 RESID 4 (L): CA 53.885 53.885 54.062 -0.177 RESID 4 (L): CB 42.307 42.307 42.942 -0.635 RESID 4 (L): H 8.114 8.114 8.537 -0.423 RESID 5 (A): N 128.329 128.329 125.648 2.681 RESID 5 (A): HA 4.453 4.453 4.539 -0.086 RESID 5 (A): CA 50.164 50.164 50.068 0.096 RESID 5 (A): CB 17.687 17.687 18.403 -0.716 RESID 5 (A): H 8.623 8.623 8.081 0.542 RESID 6 (P): HA 4.274 4.274 4.425 -0.151 RESID 6 (P): CA 62.403 62.403 62.448 -0.045 RESID 6 (P): CB 32.105 32.105 32.204 -0.099 RESID 7 (L): N 122.228 122.228 122.852 -0.624 RESID 7 (L): HA 4.324 4.324 4.475 -0.151 RESID 7 (L): CA 52.914 52.914 51.762 1.152 RESID 7 (L): CB 40.952 40.952 40.508 0.444 RESID 7 (L): H 8.264 8.264 8.181 0.083 RESID 8 (P): HA 4.745 4.745 4.555 0.190 RESID 9 (P): HA 4.200 4.200 4.338 -0.138 RESID 9 (P): CA 62.648 62.648 63.396 -0.748 RESID 9 (P): CB 31.646 31.646 32.306 -0.659 RESID 10 (L): N 125.824 125.824 124.359 1.465 RESID 10 (L): HA 3.742 3.742 4.593 -0.851 RESID 10 (L): CA 53.064 53.064 52.909 0.155 RESID 10 (L): CB 42.980 42.980 42.767 0.213 RESID 10 (L): H 8.172 8.172 8.310 -0.138 RESID 11 (P): HA 4.175 4.175 4.544 -0.369 RESID 11 (P): CA 62.124 62.124 62.089 0.035 RESID 11 (P): CB 32.442 32.442 32.716 -0.274 RESID 12 (A): N 128.292 128.292 123.933 4.359 RESID 12 (A): HA 3.920 3.920 3.988 -0.068 RESID 12 (A): CA 55.057 55.057 54.454 0.603 RESID 12 (A): CB 17.918 17.918 18.965 -1.047 RESID 12 (A): H 8.851 8.851 8.449 0.402 RESID 13 (Q): N 115.075 115.075 116.873 -1.798 RESID 13 (Q): HA 4.024 4.024 3.841 0.183 RESID 13 (Q): CA 58.436 58.436 57.821 0.615 RESID 13 (Q): CB 28.058 28.058 28.120 -0.062 RESID 13 (Q): H 9.448 9.448 8.331 1.117 RESID 14 (F): N 116.832 116.832 116.262 0.570 RESID 14 (F): HA 4.865 4.865 4.649 0.216 RESID 14 (F): CA 52.224 52.224 55.800 -3.576 RESID 14 (F): CB 36.841 36.841 37.406 -0.565 RESID 14 (F): H 7.970 7.970 7.311 0.659 RESID 15 (K): N 120.886 120.886 119.857 1.029 RESID 15 (K): HA 3.852 3.852 4.077 -0.225 RESID 15 (K): CA 60.248 60.248 58.928 1.320 RESID 15 (K): CB 32.137 32.137 32.309 -0.172 RESID 15 (K): H 7.358 7.358 7.564 -0.206 RESID 16 (S): N 111.755 111.755 116.347 -4.592 RESID 16 (S): HA 4.321 4.321 4.341 -0.020 RESID 16 (S): CA 61.099 61.099 61.703 -0.604 RESID 16 (S): CB 62.700 62.700 63.351 -0.651 RESID 16 (S): H 8.733 8.733 8.565 0.168 RESID 17 (I): N 113.676 113.676 114.156 -0.480 RESID 17 (I): HA 6.002 6.002 4.901 1.101 RESID 17 (I): CA 60.675 60.675 60.499 0.176 RESID 17 (I): CB 37.907 37.907 36.783 1.124 RESID 17 (I): H 7.692 7.692 8.023 -0.331 RESID 18 (Q): N 122.213 122.213 122.443 -0.230 RESID 18 (Q): HA 3.875 3.875 3.872 0.003 RESID 18 (Q): CA 59.886 59.886 59.652 0.234 RESID 18 (Q): CB 29.027 29.027 28.576 0.451 RESID 18 (Q): H 7.810 7.810 7.475 0.335 RESID 19 (H): N 118.333 118.333 116.788 1.545 RESID 19 (H): HA 4.547 4.547 4.369 0.178 RESID 19 (H): CA 58.358 58.358 58.977 -0.619 RESID 19 (H): CB 30.164 30.164 29.469 0.695 RESID 19 (H): H 9.436 9.436 7.870 1.566 RESID 20 (H): N 124.401 124.401 119.590 4.811 RESID 20 (H): HA 3.958 3.958 4.242 -0.284 RESID 20 (H): CA 62.329 62.329 60.556 1.773 RESID 20 (H): CB 30.170 30.170 29.807 0.363 RESID 20 (H): H 8.456 8.456 8.139 0.317 RESID 21 (L): N 118.826 118.826 117.600 1.226 RESID 21 (L): HA 4.096 4.096 4.177 -0.081 RESID 21 (L): CA 57.730 57.730 58.681 -0.951 RESID 21 (L): CB 41.415 41.415 41.144 0.272 RESID 21 (L): H 8.028 8.028 8.207 -0.179 RESID 22 (R): N 121.674 121.674 119.840 1.834 RESID 22 (R): HA 4.227 4.227 4.044 0.183 RESID 22 (R): CA 59.535 59.535 59.506 0.029 RESID 22 (R): CB 29.809 29.809 29.809 0.000 RESID 22 (R): H 8.103 8.103 8.193 -0.090 RESID 23 (T): N 116.419 116.419 116.707 -0.288 RESID 23 (T): HA 4.113 4.113 4.268 -0.155 RESID 23 (T): CA 67.072 67.072 66.556 0.516 RESID 23 (T): CB 68.245 68.245 68.730 -0.485 RESID 23 (T): H 8.208 8.208 8.216 -0.008 RESID 24 (A): N 125.741 125.741 124.634 1.107 RESID 24 (A): HA 3.928 3.928 3.977 -0.049 RESID 24 (A): CA 56.675 56.675 55.381 1.294 RESID 24 (A): CB 19.011 19.011 18.186 0.825 RESID 24 (A): H 8.149 8.149 7.830 0.319 RESID 25 (Q): N 115.916 115.916 117.569 -1.653 RESID 25 (Q): HA 4.375 4.375 3.974 0.401 RESID 25 (Q): CA 58.060 58.060 58.910 -0.850 RESID 25 (Q): CB 28.423 28.423 28.309 0.114 RESID 25 (Q): H 7.785 7.785 8.315 -0.530 RESID 26 (E): N 117.821 117.821 119.792 -1.971 RESID 26 (E): HA 4.089 4.089 4.118 -0.029 RESID 26 (E): CA 58.165 58.165 58.901 -0.736 RESID 26 (E): CB 29.323 29.323 29.790 -0.467 RESID 26 (E): H 8.457 8.457 7.771 0.686 RESID 27 (H): N 115.762 115.762 118.492 -2.730 RESID 27 (H): HA 4.380 4.380 4.405 -0.025 RESID 27 (H): CA 59.076 59.076 59.654 -0.578 RESID 27 (H): CB 29.049 29.049 29.187 -0.138 RESID 27 (H): H 7.962 7.962 8.838 -0.876 RESID 28 (D): N 123.640 123.640 120.202 3.438 RESID 28 (D): HA 4.332 4.332 4.502 -0.170 RESID 28 (D): CA 58.935 58.935 56.819 2.115 RESID 28 (D): CB 40.355 40.355 41.020 -0.665 RESID 28 (D): H 7.593 7.593 8.365 -0.772 RESID 29 (K): N 113.398 113.398 117.417 -4.019 RESID 29 (K): HA 4.395 4.395 4.184 0.211 RESID 29 (K): CA 56.654 56.654 58.478 -1.824 RESID 29 (K): CB 32.708 32.708 32.894 -0.186 RESID 29 (K): H 8.013 8.013 7.612 0.401 RESID 30 (R): N 117.542 117.542 117.968 -0.426 RESID 30 (R): HA 4.244 4.244 4.262 -0.018 RESID 30 (R): CA 57.994 57.994 57.922 0.072 RESID 30 (R): CB 32.658 32.658 31.340 1.318 RESID 30 (R): H 7.873 7.873 7.600 0.273 RESID 31 (D): N 112.265 112.265 117.411 -5.146 RESID 31 (D): HA 4.866 4.866 5.166 -0.300 RESID 31 (D): CA 52.200 52.200 51.897 0.303 RESID 31 (D): CB 40.932 40.932 42.850 -1.918 RESID 31 (D): H 8.808 8.808 8.337 0.471 RESID 32 (P): HA 4.411 4.411 4.489 -0.078 RESID 32 (P): CA 63.963 63.963 64.954 -0.991 RESID 32 (P): CB 32.908 32.908 32.323 0.585 RESID 33 (V): N 117.414 117.414 119.737 -2.323 RESID 33 (V): HA 3.480 3.480 3.806 -0.326 RESID 33 (V): CA 66.518 66.518 66.247 0.271 RESID 33 (V): CB 31.120 31.120 30.983 0.137 RESID 33 (V): H 7.656 7.656 8.228 -0.572 RESID 34 (V): N 120.456 120.456 119.969 0.487 RESID 34 (V): HA 3.561 3.561 3.935 -0.374 RESID 34 (V): CA 66.828 66.828 66.809 0.019 RESID 34 (V): CB 32.442 32.442 30.872 1.570 RESID 34 (V): H 7.234 7.234 8.220 -0.986 RESID 35 (A): N 121.869 121.869 123.460 -1.591 RESID 35 (A): HA 3.909 3.909 3.993 -0.084 RESID 35 (A): CA 56.024 56.024 55.547 0.477 RESID 35 (A): CB 19.264 19.264 18.282 0.982 RESID 35 (A): H 8.096 8.096 7.813 0.283 RESID 36 (Y): N 117.995 117.995 119.936 -1.941 RESID 36 (Y): HA 3.826 3.826 3.957 -0.131 RESID 36 (Y): CA 62.044 62.044 62.470 -0.426 RESID 36 (Y): CB 38.136 38.136 38.295 -0.159 RESID 36 (Y): H 8.271 8.271 8.043 0.228 RESID 37 (Y): N 116.773 116.773 117.234 -0.461 RESID 37 (Y): HA 4.046 4.046 4.271 -0.225 RESID 37 (Y): CA 63.831 63.831 62.581 1.250 RESID 37 (Y): CB 37.749 37.749 38.062 -0.313 RESID 37 (Y): H 8.213 8.213 7.926 0.287 RESID 38 (C): N 116.194 116.194 118.379 -2.185 RESID 38 (C): HA 4.370 4.370 4.064 0.306 RESID 38 (C): CA 64.389 64.389 64.418 -0.029 RESID 38 (C): CB 27.945 27.945 26.613 1.332 RESID 38 (C): H 8.695 8.695 8.892 -0.197 RESID 39 (R): N 117.023 117.023 119.312 -2.289 RESID 39 (R): HA 3.804 3.804 3.984 -0.180 RESID 39 (R): CA 60.198 60.198 59.605 0.593 RESID 39 (R): H 7.005 7.005 8.592 -1.587 RESID 40 (L): N 123.317 123.317 121.633 1.684 RESID 40 (L): HA 3.813 3.813 3.915 -0.102 RESID 40 (L): CA 58.181 58.181 57.608 0.573 RESID 40 (L): CB 42.085 42.085 41.540 0.545 RESID 40 (L): H 8.326 8.326 7.634 0.692 RESID 41 (Y): N 118.320 118.320 119.854 -1.534 RESID 41 (Y): HA 3.732 3.732 3.944 -0.212 RESID 41 (Y): CA 61.418 61.418 61.785 -0.367 RESID 41 (Y): CB 38.953 38.953 38.240 0.713 RESID 41 (Y): H 8.533 8.533 7.927 0.606 RESID 42 (A): N 123.644 123.644 122.340 1.304 RESID 42 (A): HA 3.482 3.482 3.934 -0.452 RESID 42 (A): CA 55.157 55.157 54.622 0.535 RESID 42 (A): CB 18.413 18.413 18.489 -0.076 RESID 42 (A): H 7.962 7.962 7.903 0.059 RESID 43 (M): N 117.932 117.932 118.659 -0.727 RESID 43 (M): HA 3.696 3.696 3.769 -0.073 RESID 43 (M): CA 58.675 58.675 59.947 -1.272 RESID 43 (M): H 8.433 8.433 8.008 0.425 RESID 44 (Q): N 116.738 116.738 117.653 -0.915 RESID 44 (Q): HA 3.773 3.773 3.792 -0.019 RESID 44 (Q): CA 58.924 58.924 59.066 -0.142 RESID 44 (Q): CB 27.921 27.921 28.353 -0.432 RESID 44 (Q): H 8.307 8.307 7.975 0.332 RESID 45 (T): N 116.249 116.249 111.751 4.498 RESID 45 (T): HA 3.479 3.479 3.872 -0.393 RESID 45 (T): CA 66.529 66.529 65.925 0.604 RESID 45 (T): CB 67.635 67.635 68.046 -0.411 RESID 45 (T): H 7.954 7.954 7.588 0.366 RESID 46 (G): N 110.016 110.016 110.696 -0.680 RESID 46 (G): CA 46.653 46.653 47.082 -0.429 RESID 46 (G): H 8.429 8.429 8.183 0.246 RESID 47 (M): N 118.040 118.040 120.551 -2.511 RESID 47 (M): HA 3.876 3.876 4.566 -0.690 RESID 47 (M): CA 58.136 58.136 58.067 0.069 RESID 47 (M): CB 32.445 32.445 31.800 0.645 RESID 47 (M): H 8.160 8.160 8.219 -0.059 RESID 48 (K): N 116.712 116.712 119.550 -2.838 RESID 48 (K): HA 4.012 4.012 4.025 -0.013 RESID 48 (K): CA 57.945 57.945 58.845 -0.900 RESID 48 (K): CB 32.533 32.533 32.475 0.058 RESID 48 (K): H 6.958 6.958 7.744 -0.786 RESID 49 (I): N 120.903 120.903 117.573 3.330 RESID 49 (I): HA 3.718 3.718 3.900 -0.182 RESID 49 (I): CA 64.863 64.863 64.151 0.712 RESID 49 (I): CB 39.087 39.087 38.798 0.289 RESID 49 (I): H 7.609 7.609 7.745 -0.136 RESID 50 (D): N 115.959 115.959 119.055 -3.096 RESID 50 (D): HA 4.488 4.488 4.915 -0.427 RESID 50 (D): CA 55.393 55.393 53.598 1.795 RESID 50 (D): CB 40.952 40.952 42.856 -1.904 RESID 50 (D): H 8.214 8.214 8.314 -0.100 RESID 51 (S): N 115.917 115.917 119.487 -3.570 RESID 51 (S): HA 4.566 4.566 4.323 0.243 RESID 51 (S): CA 56.544 56.544 61.038 -4.494 RESID 51 (S): CB 64.126 64.126 63.964 0.162 RESID 51 (S): H 8.438 8.438 8.706 -0.268 RESID 52 (K): N 122.213 122.213 120.271 1.942 RESID 52 (K): HA 4.438 4.438 4.514 -0.076 RESID 52 (K): CB 35.344 35.344 33.690 1.654 RESID 52 (K): H 8.937 8.937 8.176 0.761 RESID 53 (T): N 122.291 122.291 121.204 1.087 RESID 53 (T): HA 4.273 4.273 4.787 -0.514 RESID 53 (T): CA 61.837 61.837 59.111 2.726 RESID 53 (T): CB 68.067 68.067 68.863 -0.796 RESID 53 (T): H 9.437 9.437 8.116 1.321 RESID 54 (P): HA 4.050 4.050 4.123 -0.073 RESID 54 (P): CA 66.870 66.870 65.673 1.197 RESID 54 (P): CB 31.670 31.670 32.059 -0.389 RESID 55 (E): N 116.532 116.532 116.621 -0.089 RESID 55 (E): HA 4.024 4.024 4.336 -0.312 RESID 55 (E): CA 59.870 59.870 58.693 1.177 RESID 55 (E): CB 28.759 28.759 29.492 -0.733 RESID 55 (E): H 9.352 9.352 8.820 0.532 RESID 56 (C): N 119.066 119.066 118.630 0.436 RESID 56 (C): HA 3.759 3.759 4.450 -0.691 RESID 56 (C): CA 63.167 63.167 62.100 1.067 RESID 56 (C): CB 26.891 26.891 27.877 -0.986 RESID 56 (C): H 7.126 7.126 7.560 -0.434 RESID 57 (R): N 119.779 119.779 121.592 -1.813 RESID 57 (R): HA 3.876 3.876 3.866 0.010 RESID 57 (R): CA 60.025 60.025 60.569 -0.544 RESID 57 (R): H 8.252 8.252 9.013 -0.761 RESID 58 (K): N 119.155 119.155 118.096 1.059 RESID 58 (K): HA 4.056 4.056 4.017 0.039 RESID 58 (K): CA 59.205 59.205 59.334 -0.128 RESID 58 (K): CB 32.127 32.127 32.142 -0.016 RESID 58 (K): H 8.394 8.394 8.008 0.386 RESID 59 (F): N 119.989 119.989 121.184 -1.195 RESID 59 (F): HA 3.748 3.748 4.171 -0.423 RESID 59 (F): CA 63.103 63.103 61.447 1.656 RESID 59 (F): CB 39.644 39.644 39.096 0.548 RESID 59 (F): H 7.720 7.720 8.073 -0.353 RESID 60 (L): N 117.203 117.203 119.656 -2.453 RESID 60 (L): HA 3.991 3.991 3.899 0.092 RESID 60 (L): CA 57.969 57.969 58.156 -0.187 RESID 60 (L): CB 41.187 41.187 41.570 -0.383 RESID 60 (L): H 8.685 8.685 8.666 0.019 RESID 61 (S): N 114.724 114.724 115.654 -0.930 RESID 61 (S): HA 4.188 4.188 4.044 0.144 RESID 61 (S): CA 61.650 61.650 61.984 -0.334 RESID 61 (S): CB 62.589 62.589 63.023 -0.434 RESID 61 (S): H 8.107 8.107 8.351 -0.244 RESID 62 (K): N 120.164 120.164 121.947 -1.783 RESID 62 (K): HA 4.147 4.147 4.204 -0.057 RESID 62 (K): CA 57.139 57.139 59.031 -1.892 RESID 62 (K): CB 30.881 30.881 32.332 -1.451 RESID 62 (K): H 7.541 7.541 7.998 -0.457 RESID 63 (L): N 123.446 123.446 121.814 1.632 RESID 63 (L): HA 3.926 3.926 3.914 0.012 RESID 63 (L): CA 57.709 57.709 57.851 -0.142 RESID 63 (L): CB 41.222 41.222 41.806 -0.584 RESID 63 (L): H 8.238 8.238 7.946 0.292 RESID 64 (M): N 120.864 120.864 117.314 3.550 RESID 64 (M): HA 4.143 4.143 4.089 0.054 RESID 64 (M): CA 58.644 58.644 56.854 1.790 RESID 64 (M): CB 31.625 31.625 31.470 0.155 RESID 64 (M): H 8.608 8.608 8.167 0.441 RESID 65 (D): N 119.121 119.121 120.996 -1.875 RESID 65 (D): HA 4.373 4.373 4.633 -0.260 RESID 65 (D): CA 57.390 57.390 57.058 0.332 RESID 65 (D): CB 39.956 39.956 39.981 -0.025 RESID 65 (D): H 7.857 7.857 7.905 -0.048 RESID 66 (Q): N 119.748 119.748 119.286 0.462 RESID 66 (Q): HA 4.084 4.084 4.026 0.058 RESID 66 (Q): CB 28.222 28.222 28.739 -0.517 RESID 66 (Q): H 7.703 7.703 7.620 0.083 RESID 67 (L): N 120.349 120.349 121.182 -0.833 RESID 67 (L): HA 3.890 3.890 3.761 0.129 RESID 67 (L): CA 58.914 58.914 58.318 0.596 RESID 67 (L): H 8.356 8.356 7.567 0.789 RESID 68 (E): N 118.268 118.268 118.504 -0.236 RESID 68 (E): HA 4.018 4.018 4.018 -0.000 RESID 68 (E): CA 59.174 59.174 59.100 0.074 RESID 68 (E): CB 29.419 29.419 29.010 0.409 RESID 68 (E): H 8.547 8.547 7.999 0.548 RESID 69 (A): N 122.349 122.349 123.254 -0.905 RESID 69 (A): HA 4.126 4.126 4.054 0.072 RESID 69 (A): CA 54.937 54.937 55.008 -0.071 RESID 69 (A): CB 18.147 18.147 18.202 -0.055 RESID 69 (A): H 7.853 7.853 8.055 -0.202 RESID 70 (L): N 120.257 120.257 118.999 1.258 RESID 70 (L): HA 4.016 4.016 3.896 0.120 RESID 70 (L): CA 57.750 57.750 58.053 -0.303 RESID 70 (L): CB 42.623 42.623 41.806 0.817 RESID 70 (L): H 8.553 8.553 8.265 0.288 RESID 71 (K): HA 3.431 3.431 3.782 -0.351 RESID 71 (K): CB 32.132 32.132 32.274 -0.142 RESID 71 (K): H 8.636 8.636 7.799 0.837 RESID 72 (K): N 117.417 117.417 118.587 -1.170 RESID 72 (K): HA 4.007 4.007 3.998 0.009 RESID 72 (K): CA 58.936 58.936 58.851 0.085 RESID 72 (K): H 7.620 7.620 8.151 -0.531 RESID 73 (Q): N 119.180 119.180 118.999 0.181 RESID 73 (Q): HA 4.027 4.027 4.047 -0.020 RESID 73 (Q): CA 58.084 58.084 58.508 -0.424 RESID 73 (Q): CB 29.044 29.044 28.749 0.295 RESID 73 (Q): H 7.798 7.798 7.819 -0.021 RESID 74 (L): N 118.230 118.230 117.004 1.226 RESID 74 (L): HA 4.258 4.258 4.040 0.218 RESID 74 (L): CA 55.050 55.050 55.980 -0.930 RESID 74 (L): CB 42.380 42.380 42.577 -0.197 RESID 74 (L): H 8.050 8.050 7.784 0.266 RESID 75 (G): N 106.441 106.441 106.688 -0.247 RESID 75 (G): CA 47.098 47.098 46.115 0.983 RESID 75 (G): H 7.420 7.420 8.494 -1.074 RESID 76 (D): N 121.520 121.520 126.259 -4.739 RESID 76 (D): HA 4.533 4.533 4.589 -0.056 RESID 76 (D): CA 53.148 53.148 53.053 0.095 RESID 76 (D): CB 39.714 39.714 39.071 0.643 RESID 76 (D): H 8.332 8.332 8.293 0.039 RESID 77 (N): N 121.250 121.250 120.758 0.492 RESID 77 (N): HA 4.489 4.489 4.884 -0.395 RESID 77 (N): CA 54.063 54.063 52.280 1.783 RESID 77 (N): CB 40.058 40.058 41.891 -1.833 RESID 77 (N): H 7.725 7.725 7.904 -0.179 RESID 78 (E): N 129.390 129.390 126.590 2.800 RESID 78 (E): HA 4.225 4.225 4.035 0.190 RESID 78 (E): CA 58.888 58.888 60.192 -1.304 RESID 78 (E): CB 29.698 29.698 29.752 -0.054 RESID 78 (E): H 9.282 9.282 9.014 0.268 RESID 79 (A): N 116.576 116.576 122.281 -5.705 RESID 79 (A): HA 4.079 4.079 4.313 -0.234 RESID 79 (A): CA 53.222 53.222 55.151 -1.929 RESID 79 (A): CB 19.347 19.347 18.487 0.860 RESID 79 (A): H 8.285 8.285 8.261 0.024 RESID 80 (I): N 116.410 116.410 117.388 -0.978 RESID 80 (I): HA 4.043 4.043 3.659 0.384 RESID 80 (I): CA 59.695 59.695 63.953 -4.258 RESID 80 (I): CB 36.642 36.642 37.220 -0.578 RESID 80 (I): H 7.857 7.857 7.820 0.037 RESID 81 (T): N 110.649 110.649 111.472 -0.823 RESID 81 (T): HA 4.079 4.079 4.136 -0.057 RESID 81 (T): CA 63.509 63.509 63.914 -0.406 RESID 81 (T): CB 68.764 68.764 69.450 -0.686 RESID 81 (T): H 7.869 7.869 7.963 -0.094 RESID 82 (Q): N 120.522 120.522 122.353 -1.831 RESID 82 (Q): HA 4.743 4.743 4.550 0.193 RESID 82 (Q): CB 29.184 29.184 29.747 -0.563 RESID 82 (Q): H 8.016 8.016 8.318 -0.302 RESID 83 (E): N 126.907 126.907 127.019 -0.112 RESID 83 (E): HA 4.011 4.011 4.217 -0.206 RESID 83 (E): CA 60.736 60.736 59.252 1.484 RESID 83 (E): CB 29.353 29.353 29.455 -0.102 RESID 83 (E): H 9.146 9.146 9.156 -0.010 RESID 84 (I): N 115.693 115.693 115.364 0.329 RESID 84 (I): HA 3.764 3.764 3.685 0.079 RESID 84 (I): CA 63.908 63.908 64.430 -0.522 RESID 84 (I): CB 37.762 37.762 36.988 0.774 RESID 84 (I): H 8.460 8.460 7.969 0.491 RESID 85 (V): N 123.415 123.415 120.793 2.622 RESID 85 (V): HA 3.714 3.714 3.684 0.030 RESID 85 (V): CA 65.226 65.226 66.378 -1.152 RESID 85 (V): CB 31.142 31.142 30.844 0.298 RESID 85 (V): H 7.034 7.034 7.898 -0.864 RESID 86 (G): N 110.422 110.422 107.540 2.882 RESID 86 (G): CA 49.167 49.167 47.413 1.754 RESID 86 (G): H 8.139 8.139 7.969 0.170 RESID 87 (C): N 121.087 121.087 120.863 0.224 RESID 87 (C): HA 2.923 2.923 3.714 -0.791 RESID 87 (C): CA 62.064 62.064 63.621 -1.557 RESID 87 (C): CB 25.682 25.682 26.324 -0.642 RESID 87 (C): H 8.052 8.052 8.421 -0.369 RESID 88 (A): N 119.739 119.739 123.404 -3.665 RESID 88 (A): HA 4.109 4.109 3.995 0.114 RESID 88 (A): CA 54.895 54.895 54.912 -0.017 RESID 88 (A): CB 17.680 17.680 18.023 -0.343 RESID 88 (A): H 7.230 7.230 8.319 -1.089 RESID 89 (H): N 118.056 118.056 119.256 -1.200 RESID 89 (H): HA 4.172 4.172 4.231 -0.059 RESID 89 (H): CA 59.587 59.587 60.087 -0.500 RESID 89 (H): CB 30.446 30.446 29.897 0.549 RESID 89 (H): H 8.190 8.190 7.707 0.483 RESID 90 (L): N 120.375 120.375 119.366 1.009 RESID 90 (L): HA 3.953 3.953 4.032 -0.079 RESID 90 (L): CA 57.959 57.959 58.725 -0.766 RESID 90 (L): CB 41.434 41.434 41.686 -0.252 RESID 90 (L): H 8.115 8.115 8.016 0.099 RESID 91 (E): N 119.711 119.711 119.862 -0.151 RESID 91 (E): HA 3.801 3.801 3.756 0.045 RESID 91 (E): CA 60.130 60.130 59.759 0.371 RESID 91 (E): CB 29.870 29.870 29.482 0.388 RESID 91 (E): H 9.186 9.186 8.441 0.745 RESID 92 (N): N 116.626 116.626 118.022 -1.396 RESID 92 (N): HA 4.411 4.411 4.337 0.074 RESID 92 (N): CA 56.280 56.280 55.982 0.298 RESID 92 (N): CB 38.464 38.464 38.581 -0.117 RESID 92 (N): H 8.392 8.392 8.145 0.247 RESID 93 (Y): N 121.123 121.123 120.678 0.445 RESID 93 (Y): HA 4.465 4.465 4.057 0.408 RESID 93 (Y): CA 59.339 59.339 60.690 -1.351 RESID 93 (Y): CB 38.593 38.593 38.049 0.544 RESID 93 (Y): H 7.742 7.742 7.704 0.038 RESID 94 (A): N 120.589 120.589 122.111 -1.522 RESID 94 (A): HA 3.742 3.742 4.008 -0.266 RESID 94 (A): CA 55.340 55.340 55.444 -0.104 RESID 94 (A): CB 17.779 17.779 18.272 -0.493 RESID 94 (A): H 8.811 8.811 7.906 0.905 RESID 95 (L): HA 4.132 4.132 4.154 -0.022 RESID 95 (L): CB 40.964 40.964 40.533 0.431 RESID 95 (L): H 8.345 8.345 7.869 0.476 RESID 96 (K): N 119.704 119.704 120.479 -0.775 RESID 96 (K): HA 3.971 3.971 3.973 -0.002 RESID 96 (K): CA 59.877 59.877 60.037 -0.160 RESID 96 (K): CB 32.096 32.096 32.388 -0.292 RESID 96 (K): H 8.057 8.057 7.830 0.227 RESID 97 (M): N 119.269 119.269 118.264 1.005 RESID 97 (M): HA 4.146 4.146 4.251 -0.105 RESID 97 (M): CA 59.020 59.020 58.182 0.838 RESID 97 (M): CB 32.949 32.949 32.494 0.455 RESID 97 (M): H 7.791 7.791 7.930 -0.139 RESID 98 (F): N 120.493 120.493 121.261 -0.768 RESID 98 (F): HA 3.686 3.686 4.108 -0.422 RESID 98 (F): CA 62.257 62.257 62.555 -0.298 RESID 98 (F): CB 39.929 39.929 39.370 0.559 RESID 98 (F): H 8.584 8.584 8.704 -0.120 RESID 99 (L): N 118.196 118.196 119.184 -0.988 RESID 99 (L): HA 3.923 3.923 3.991 -0.068 RESID 99 (L): CA 57.670 57.670 58.404 -0.734 RESID 99 (L): CB 41.371 41.371 41.738 -0.367 RESID 99 (L): H 9.148 9.148 9.013 0.135 RESID 100 (Y): N 119.695 119.695 120.428 -0.733 RESID 100 (Y): HA 4.179 4.179 4.004 0.175 RESID 100 (Y): CA 60.511 60.511 61.802 -1.291 RESID 100 (Y): CB 37.397 37.397 38.330 -0.933 RESID 100 (Y): H 7.699 7.699 8.279 -0.580 RESID 101 (A): N 123.078 123.078 121.262 1.816 RESID 101 (A): HA 2.916 2.916 3.713 -0.797 RESID 101 (A): CA 55.042 55.042 55.128 -0.086 RESID 101 (A): CB 16.049 16.049 17.545 -1.496 RESID 101 (A): H 7.385 7.385 8.422 -1.037 RESID 102 (D): N 117.073 117.073 118.796 -1.723 RESID 102 (D): HA 4.287 4.287 4.325 -0.038 RESID 102 (D): CA 57.049 57.049 57.140 -0.091 RESID 102 (D): CB 42.898 42.898 40.641 2.257 RESID 102 (D): H 8.539 8.539 8.184 0.355 RESID 103 (N): N 116.630 116.630 117.758 -1.128 RESID 103 (N): HA 4.264 4.264 4.371 -0.107 RESID 103 (N): CA 56.386 56.386 56.035 0.351 RESID 103 (N): CB 38.332 38.332 38.251 0.081 RESID 103 (N): H 7.970 7.970 8.315 -0.345 RESID 104 (E): N 118.811 118.811 120.077 -1.266 RESID 104 (E): HA 3.619 3.619 3.953 -0.334 RESID 104 (E): CA 58.982 58.982 59.064 -0.082 RESID 104 (E): H 7.474 7.474 7.609 -0.135 RESID 105 (D): N 120.013 120.013 119.655 0.358 RESID 105 (D): HA 3.818 3.818 4.540 -0.722 RESID 105 (D): CA 57.508 57.508 57.005 0.503 RESID 105 (D): CB 43.738 43.738 40.978 2.760 RESID 105 (D): H 8.212 8.212 8.024 0.188 RESID 106 (R): N 116.747 116.747 119.452 -2.705 RESID 106 (R): HA 3.804 3.804 4.080 -0.276 RESID 106 (R): CA 59.150 59.150 58.471 0.679 RESID 106 (R): CB 30.083 30.083 30.219 -0.136 RESID 106 (R): H 8.532 8.532 8.074 0.458 RESID 107 (A): N 119.388 119.388 118.518 0.870 RESID 107 (A): HA 4.232 4.232 4.153 0.079 RESID 107 (A): CA 51.407 51.407 52.727 -1.320 RESID 107 (A): CB 18.572 18.572 18.908 -0.336 RESID 107 (A): H 7.302 7.302 7.511 -0.209 RESID 108 (G): N 108.840 108.840 105.781 3.059 RESID 108 (G): CA 45.735 45.735 44.596 1.139 RESID 108 (G): H 7.905 7.905 7.600 0.305 RESID 109 (R): N 121.140 121.140 120.186 0.954 RESID 109 (R): HA 4.126 4.126 4.055 0.071 RESID 109 (R): CA 55.361 55.361 54.346 1.016 RESID 109 (R): H 7.642 7.642 7.293 0.349 RESID 110 (F): N 119.534 119.534 123.034 -3.500 RESID 110 (F): HA 4.950 4.950 4.757 0.193 RESID 110 (F): CA 55.415 55.415 55.700 -0.285 RESID 110 (F): H 7.644 7.644 7.940 -0.296 RESID 111 (H): N 116.408 116.408 121.722 -5.314 RESID 111 (H): HA 4.757 4.757 4.830 -0.073 RESID 111 (H): CB 32.022 32.022 32.966 -0.944 RESID 111 (H): H 6.789 6.789 8.259 -1.470 RESID 112 (K): N 119.836 119.836 123.297 -3.461 RESID 112 (K): HA 4.059 4.059 3.969 0.090 RESID 112 (K): H 8.267 8.267 8.800 -0.533 RESID 113 (N): N 118.047 118.047 117.518 0.529 RESID 113 (N): HA 4.737 4.737 4.506 0.231 RESID 113 (N): CB 38.295 38.295 38.491 -0.196 RESID 113 (N): H 8.831 8.831 8.419 0.412 RESID 114 (M): N 119.081 119.081 118.391 0.690 RESID 114 (M): HA 4.379 4.379 4.176 0.203 RESID 114 (M): CA 58.194 58.194 59.555 -1.361 RESID 114 (M): H 8.520 8.520 8.213 0.307 RESID 115 (I): N 125.193 125.193 119.529 5.664 RESID 115 (I): HA 3.651 3.651 3.918 -0.267 RESID 115 (I): CA 66.869 66.869 64.022 2.848 RESID 115 (I): CB 39.162 39.162 36.250 2.912 RESID 115 (I): H 7.737 7.737 7.510 0.227 RESID 116 (K): N 118.190 118.190 120.512 -2.322 RESID 116 (K): HA 4.150 4.150 3.967 0.183 RESID 116 (K): CA 59.379 59.379 59.941 -0.562 RESID 116 (K): CB 32.097 32.097 32.395 -0.298 RESID 116 (K): H 8.393 8.393 7.938 0.455 RESID 117 (S): N 117.471 117.471 115.537 1.934 RESID 117 (S): HA 4.096 4.096 4.201 -0.105 RESID 117 (S): CA 63.167 63.167 61.815 1.352 RESID 117 (S): CB 63.135 63.135 62.685 0.450 RESID 117 (S): H 8.138 8.138 8.058 0.080 RESID 118 (F): N 121.885 121.885 122.020 -0.135 RESID 118 (F): HA 4.408 4.408 4.254 0.154 RESID 118 (F): CA 61.176 61.176 61.828 -0.652 RESID 118 (F): CB 38.889 38.889 38.481 0.408 RESID 118 (F): H 8.168 8.168 7.812 0.356 RESID 119 (Y): N 118.356 118.356 120.699 -2.343 RESID 119 (Y): HA 3.935 3.935 4.135 -0.200 RESID 119 (Y): CA 62.261 62.261 61.966 0.295 RESID 119 (Y): CB 38.498 38.498 38.766 -0.268 RESID 119 (Y): H 8.693 8.693 8.274 0.419 RESID 120 (T): N 117.468 117.468 115.730 1.738 RESID 120 (T): HA 3.705 3.705 3.914 -0.209 RESID 120 (T): CA 67.393 67.393 66.725 0.668 RESID 120 (T): CB 68.041 68.041 68.392 -0.351 RESID 120 (T): H 9.582 9.582 8.211 1.371 RESID 121 (A): N 124.210 124.210 124.843 -0.633 RESID 121 (A): HA 3.940 3.940 4.052 -0.112 RESID 121 (A): CA 56.508 56.508 55.313 1.195 RESID 121 (A): CB 17.325 17.325 18.318 -0.993 RESID 121 (A): H 8.444 8.444 8.086 0.358 RESID 122 (S): N 111.334 111.334 114.698 -3.364 RESID 122 (S): HA 4.009 4.009 4.162 -0.153 RESID 122 (S): CA 62.531 62.531 61.637 0.894 RESID 122 (S): CB 63.051 63.051 62.937 0.114 RESID 122 (S): H 7.724 7.724 8.110 -0.386 RESID 123 (L): N 122.307 122.307 123.432 -1.125 RESID 123 (L): HA 4.092 4.092 3.902 0.190 RESID 123 (L): CA 57.100 57.100 57.520 -0.420 RESID 123 (L): CB 41.615 41.615 41.629 -0.014 RESID 123 (L): H 7.507 7.507 7.458 0.049 RESID 124 (L): N 117.851 117.851 119.962 -2.111 RESID 124 (L): HA 3.935 3.935 3.941 -0.006 RESID 124 (L): CA 56.967 56.967 57.741 -0.774 RESID 124 (L): CB 41.832 41.832 40.808 1.024 RESID 124 (L): H 8.457 8.457 7.874 0.583 RESID 125 (I): N 118.695 118.695 119.391 -0.696 RESID 125 (I): HA 3.718 3.718 3.603 0.115 RESID 125 (I): CA 65.097 65.097 64.299 0.798 RESID 125 (I): CB 36.775 36.775 36.335 0.440 RESID 125 (I): H 7.766 7.766 7.721 0.045 RESID 126 (D): N 117.428 117.428 120.761 -3.333 RESID 126 (D): HA 4.128 4.128 4.403 -0.275 RESID 126 (D): CA 57.998 57.998 57.865 0.133 RESID 126 (D): CB 39.372 39.372 40.181 -0.809 RESID 126 (D): H 7.288 7.288 7.809 -0.521 RESID 127 (V): N 120.003 120.003 117.178 2.825 RESID 127 (V): HA 2.992 2.992 3.915 -0.923 RESID 127 (V): CA 65.615 65.615 65.702 -0.087 RESID 127 (V): CB 30.498 30.498 31.720 -1.222 RESID 127 (V): H 7.366 7.366 7.608 -0.242 RESID 128 (I): N 117.743 117.743 117.534 0.209 RESID 128 (I): HA 3.956 3.956 4.191 -0.235 RESID 128 (I): CA 64.219 64.219 63.705 0.514 RESID 128 (I): CB 37.930 37.930 38.183 -0.253 RESID 128 (I): H 7.727 7.727 7.522 0.205 RESID 129 (T): N 114.535 114.535 114.592 -0.057 RESID 129 (T): HA 4.638 4.638 4.051 0.587 RESID 129 (T): CA 64.808 64.808 66.171 -1.363 RESID 129 (T): CB 69.759 69.759 68.886 0.873 RESID 129 (T): H 7.873 7.873 8.484 -0.611 RESID 130 (V): N 118.351 118.351 118.944 -0.593 RESID 130 (V): HA 4.014 4.014 3.695 0.319 RESID 130 (V): CA 64.220 64.220 64.931 -0.712 RESID 130 (V): CB 31.307 31.307 30.649 0.657 RESID 130 (V): H 8.381 8.381 7.822 0.559 RESID 131 (F): N 117.227 117.227 120.572 -3.345 RESID 131 (F): HA 4.567 4.567 4.386 0.181 RESID 131 (F): CA 57.840 57.840 60.061 -2.221 RESID 131 (F): CB 39.029 39.029 39.304 -0.275 RESID 131 (F): H 7.638 7.638 7.797 -0.159 RESID 132 (G): N 106.811 106.811 105.559 1.252 RESID 132 (G): CA 43.921 43.921 45.099 -1.177 RESID 132 (G): H 7.433 7.433 7.909 -0.476 RESID 133 (E): N 119.340 119.340 121.996 -2.656 RESID 133 (E): HA 4.082 4.082 4.459 -0.377 RESID 133 (E): CA 56.504 56.504 55.970 0.534 RESID 133 (E): CB 30.184 30.184 29.451 0.733 RESID 133 (E): H 8.278 8.278 8.507 -0.229 RESID 134 (L): N 122.134 122.134 126.557 -4.423 RESID 134 (L): HA 4.405 4.405 4.724 -0.319 RESID 134 (L): CA 54.169 54.169 54.176 -0.007 RESID 134 (L): CB 43.997 43.997 43.913 0.083 RESID 134 (L): H 8.410 8.410 8.076 0.334 RESID 135 (T): N 112.032 112.032 115.567 -3.535 RESID 135 (T): HA 4.220 4.220 4.514 -0.294 RESID 135 (T): CA 60.449 60.449 60.122 0.327 RESID 135 (T): CB 70.386 70.386 71.217 -0.831 RESID 135 (T): H 8.192 8.192 8.016 0.176 RESID 136 (D): N 121.429 121.429 121.089 0.340 RESID 136 (D): HA 4.191 4.191 4.381 -0.190 RESID 136 (D): CA 57.415 57.415 57.465 -0.049 RESID 136 (D): CB 40.518 40.518 41.010 -0.492 RESID 136 (D): H 8.793 8.793 8.703 0.090 RESID 137 (E): N 117.727 117.727 119.269 -1.542 RESID 137 (E): HA 3.670 3.670 3.959 -0.289 RESID 137 (E): CA 59.503 59.503 59.327 0.176 RESID 137 (E): CB 29.175 29.175 29.506 -0.331 RESID 137 (E): H 8.427 8.427 8.094 0.333 RESID 138 (N): N 118.528 118.528 117.925 0.603 RESID 138 (N): HA 4.488 4.488 4.454 0.034 RESID 138 (N): CA 55.536 55.536 55.894 -0.358 RESID 138 (N): CB 37.903 37.903 38.072 -0.169 RESID 138 (N): H 7.504 7.504 7.714 -0.210 RESID 139 (V): N 122.269 122.269 120.600 1.669 RESID 139 (V): HA 3.383 3.383 3.645 -0.262 RESID 139 (V): CA 67.168 67.168 66.971 0.197 RESID 139 (V): CB 31.765 31.765 31.240 0.525 RESID 139 (V): H 8.249 8.249 8.390 -0.141 RESID 140 (K): HA 3.947 3.947 3.955 -0.008 RESID 140 (K): CA 59.691 59.691 59.474 0.217 RESID 140 (K): CB 32.044 32.044 31.995 0.049 RESID 140 (K): H 7.994 7.994 8.162 -0.168 RESID 141 (H): N 117.389 117.389 119.952 -2.563 RESID 141 (H): HA 4.296 4.296 4.227 0.069 RESID 141 (H): CA 57.657 57.657 60.442 -2.785 RESID 141 (H): CB 28.500 28.500 30.224 -1.724 RESID 141 (H): H 8.491 8.491 8.110 0.381 RESID 142 (R): HA 3.728 3.728 4.104 -0.376 RESID 142 (R): CA 61.356 61.356 59.375 1.981 RESID 142 (R): H 8.529 8.529 8.100 0.430 RESID 143 (K): N 117.710 117.710 120.539 -2.829 RESID 143 (K): HA 4.050 4.050 3.767 0.283 RESID 143 (K): CA 59.368 59.368 59.157 0.211 RESID 143 (K): CB 32.794 32.794 32.235 0.559 RESID 143 (K): H 7.664 7.664 7.646 0.018 RESID 144 (Y): HA 4.275 4.275 3.876 0.399 RESID 144 (Y): CA 62.445 62.445 61.616 0.829 RESID 144 (Y): CB 39.542 39.542 38.414 1.128 RESID 144 (Y): H 8.269 8.269 8.362 -0.093 RESID 145 (A): N 118.744 118.744 120.848 -2.104 RESID 145 (A): HA 3.667 3.667 3.717 -0.050 RESID 145 (A): CA 54.777 54.777 55.080 -0.303 RESID 145 (A): CB 18.761 18.761 18.111 0.650 RESID 145 (A): H 8.825 8.825 8.166 0.659 RESID 146 (R): N 116.092 116.092 119.836 -3.744 RESID 146 (R): HA 3.865 3.865 4.062 -0.197 RESID 146 (R): CA 59.666 59.666 59.891 -0.224 RESID 146 (R): CB 30.400 30.400 30.006 0.394 RESID 146 (R): H 8.024 8.024 8.076 -0.052 RESID 147 (W): N 119.666 119.666 118.934 0.732 RESID 147 (W): HA 4.224 4.224 4.413 -0.189 RESID 147 (W): CA 60.996 60.996 58.600 2.396 RESID 147 (W): CB 28.593 28.593 28.481 0.112 RESID 147 (W): H 8.014 8.014 7.819 0.195 RESID 148 (K): N 118.775 118.775 119.363 -0.588 RESID 148 (K): HA 3.212 3.212 3.686 -0.474 RESID 148 (K): CA 58.399 58.399 58.749 -0.350 RESID 148 (K): CB 30.846 30.846 31.360 -0.513 RESID 148 (K): H 8.619 8.619 7.938 0.681 RESID 149 (A): HA 3.889 3.889 3.806 0.083 RESID 149 (A): CA 55.906 55.906 55.470 0.436 RESID 149 (A): CB 18.443 18.443 18.207 0.236 RESID 149 (A): H 7.813 7.813 8.475 -0.662 RESID 150 (T): N 112.174 112.174 116.584 -4.410 RESID 150 (T): HA 3.721 3.721 4.218 -0.497 RESID 150 (T): CA 66.282 66.282 66.520 -0.238 RESID 150 (T): CB 68.853 68.853 68.757 0.095 RESID 150 (T): H 7.232 7.232 7.879 -0.647 RESID 151 (Y): N 123.353 123.353 123.960 -0.607 RESID 151 (Y): HA 4.005 4.005 4.048 -0.043 RESID 151 (Y): CA 60.334 60.334 62.571 -2.237 RESID 151 (Y): CB 38.246 38.246 38.255 -0.009 RESID 151 (Y): H 8.513 8.513 8.420 0.093 RESID 152 (I): N 119.933 119.933 118.703 1.230 RESID 152 (I): HA 2.789 2.789 3.598 -0.809 RESID 152 (I): CA 65.885 65.885 65.377 0.508 RESID 152 (I): CB 38.194 38.194 37.850 0.344 RESID 152 (I): H 8.860 8.860 8.307 0.552 RESID 153 (H): N 117.221 117.221 119.687 -2.466 RESID 153 (H): HA 3.957 3.957 4.035 -0.078 RESID 153 (H): CA 60.290 60.290 59.758 0.532 RESID 153 (H): CB 30.363 30.363 30.178 0.185 RESID 153 (H): H 7.757 7.757 8.057 -0.300 RESID 154 (N): N 117.429 117.429 117.244 0.185 RESID 154 (N): HA 4.124 4.124 4.189 -0.065 RESID 154 (N): CA 55.977 55.977 55.747 0.230 RESID 154 (N): CB 37.579 37.579 38.520 -0.942 RESID 154 (N): H 8.355 8.355 8.403 -0.048 RESID 155 (C): N 118.306 118.306 119.355 -1.049 RESID 155 (C): HA 3.881 3.881 3.910 -0.029 RESID 155 (C): CA 64.039 64.039 63.016 1.023 RESID 155 (C): CB 26.124 26.124 26.951 -0.827 RESID 155 (C): H 8.020 8.020 7.786 0.234 RESID 156 (L): N 118.448 118.448 122.217 -3.769 RESID 156 (L): HA 3.944 3.944 3.946 -0.002 RESID 156 (L): CA 57.844 57.844 57.534 0.310 RESID 156 (L): CB 40.196 40.196 41.823 -1.627 RESID 156 (L): H 8.139 8.139 8.170 -0.031 RESID 157 (K): N 120.180 120.180 119.371 0.809 RESID 157 (K): HA 3.896 3.896 3.978 -0.082 RESID 157 (K): CA 58.474 58.474 58.934 -0.460 RESID 157 (K): CB 31.852 31.852 32.189 -0.337 RESID 157 (K): H 7.912 7.912 7.698 0.214 RESID 158 (N): N 115.220 115.220 115.121 0.099 RESID 158 (N): HA 4.730 4.730 4.647 0.083 RESID 158 (N): CB 39.411 39.411 39.158 0.253 RESID 158 (N): H 7.422 7.422 7.956 -0.534 RESID 159 (G): N 108.815 108.815 107.558 1.257 RESID 159 (G): CA 46.296 46.296 45.067 1.229 RESID 159 (G): H 7.752 7.752 7.419 0.333 RESID 160 (E): N 119.601 119.601 120.145 -0.544 RESID 160 (E): HA 4.421 4.421 4.667 -0.246 RESID 160 (E): CA 54.102 54.102 54.518 -0.416 RESID 160 (E): CB 31.969 31.969 32.522 -0.553 RESID 160 (E): H 8.174 8.174 8.360 -0.186 RESID 161 (T): N 120.600 120.600 119.676 0.924 RESID 161 (T): HA 4.341 4.341 4.390 -0.049 RESID 161 (T): CB 69.624 69.624 68.858 0.766 RESID 161 (T): H 8.714 8.714 8.277 0.437 RESID 162 (P): HA 4.277 4.277 4.464 -0.187 RESID 162 (P): CA 61.790 61.790 62.400 -0.610 RESID 162 (P): CB 31.178 31.178 32.258 -1.080 N HA C CA CB H RESID 3 (A): -3.062 -0.436 ----- 0.647 -1.592 0.163 RESID 4 (L): 1.418 -0.269 ----- -0.177 -0.635 -0.423 RESID 5 (A): 2.681 -0.086 ----- 0.096 -0.716 0.542 RESID 6 (P): ----- -0.151 ----- -0.045 -0.099 ----- RESID 7 (L): -0.624 -0.151 ----- 1.152 0.444 0.083 RESID 8 (P): ----- 0.190 ----- ----- ----- ----- RESID 9 (P): ----- -0.138 ----- -0.748 -0.659 ----- RESID 10 (L): 1.465 -0.851 ----- 0.155 0.213 -0.138 RESID 11 (P): ----- -0.369 ----- 0.035 -0.274 ----- RESID 12 (A): 4.359 -0.068 ----- 0.603 -1.047 0.402 RESID 13 (Q): -1.798 0.183 ----- 0.615 -0.062 1.117 RESID 14 (F): 0.570 0.216 ----- -3.576 -0.565 0.659 RESID 15 (K): 1.029 -0.225 ----- 1.320 -0.172 -0.206 RESID 16 (S): -4.592 -0.020 ----- -0.604 -0.651 0.168 RESID 17 (I): -0.480 1.101 ----- 0.176 1.124 -0.331 RESID 18 (Q): -0.230 0.003 ----- 0.234 0.451 0.335 RESID 19 (H): 1.545 0.178 ----- -0.619 0.695 1.566 RESID 20 (H): 4.811 -0.284 ----- 1.773 0.363 0.317 RESID 21 (L): 1.226 -0.081 ----- -0.951 0.272 -0.179 RESID 22 (R): 1.834 0.183 ----- 0.029 0.000 -0.090 RESID 23 (T): -0.288 -0.155 ----- 0.516 -0.485 -0.008 RESID 24 (A): 1.107 -0.049 ----- 1.294 0.825 0.319 RESID 25 (Q): -1.653 0.401 ----- -0.850 0.114 -0.530 RESID 26 (E): -1.971 -0.029 ----- -0.736 -0.467 0.686 RESID 27 (H): -2.730 -0.025 ----- -0.578 -0.138 -0.876 RESID 28 (D): 3.438 -0.170 ----- 2.115 -0.665 -0.772 RESID 29 (K): -4.019 0.211 ----- -1.824 -0.186 0.401 RESID 30 (R): -0.426 -0.018 ----- 0.072 1.318 0.273 RESID 31 (D): -5.146 -0.300 ----- 0.303 -1.918 0.471 RESID 32 (P): ----- -0.078 ----- -0.991 0.585 ----- RESID 33 (V): -2.323 -0.326 ----- 0.271 0.137 -0.572 RESID 34 (V): 0.487 -0.374 ----- 0.019 1.570 -0.986 RESID 35 (A): -1.591 -0.084 ----- 0.477 0.982 0.283 RESID 36 (Y): -1.941 -0.131 ----- -0.426 -0.159 0.228 RESID 37 (Y): -0.461 -0.225 ----- 1.250 -0.313 0.287 RESID 38 (C): -2.185 0.306 ----- -0.029 1.332 -0.197 RESID 39 (R): -2.289 -0.180 ----- 0.593 ----- -1.587 RESID 40 (L): 1.684 -0.102 ----- 0.573 0.545 0.692 RESID 41 (Y): -1.534 -0.212 ----- -0.367 0.713 0.606 RESID 42 (A): 1.304 -0.452 ----- 0.535 -0.076 0.059 RESID 43 (M): -0.727 -0.073 ----- -1.272 ----- 0.425 RESID 44 (Q): -0.915 -0.019 ----- -0.142 -0.432 0.332 RESID 45 (T): 4.498 -0.393 ----- 0.604 -0.411 0.366 RESID 46 (G): -0.680 ----- ----- -0.429 ----- 0.246 RESID 47 (M): -2.511 -0.690 ----- 0.069 0.645 -0.059 RESID 48 (K): -2.838 -0.013 ----- -0.900 0.058 -0.786 RESID 49 (I): 3.330 -0.182 ----- 0.712 0.289 -0.136 RESID 50 (D): -3.096 -0.427 ----- 1.795 -1.904 -0.100 RESID 51 (S): -3.570 0.243 ----- -4.494 0.162 -0.268 RESID 52 (K): 1.942 -0.076 ----- ----- 1.654 0.761 RESID 53 (T): 1.087 -0.514 ----- 2.726 -0.796 1.321 RESID 54 (P): ----- -0.073 ----- 1.197 -0.389 ----- RESID 55 (E): -0.089 -0.312 ----- 1.177 -0.733 0.532 RESID 56 (C): 0.436 -0.691 ----- 1.067 -0.986 -0.434 RESID 57 (R): -1.813 0.010 ----- -0.544 ----- -0.761 RESID 58 (K): 1.059 0.039 ----- -0.128 -0.016 0.386 RESID 59 (F): -1.195 -0.423 ----- 1.656 0.548 -0.353 RESID 60 (L): -2.453 0.092 ----- -0.187 -0.383 0.019 RESID 61 (S): -0.930 0.144 ----- -0.334 -0.434 -0.244 RESID 62 (K): -1.783 -0.057 ----- -1.892 -1.451 -0.457 RESID 63 (L): 1.632 0.012 ----- -0.142 -0.584 0.292 RESID 64 (M): 3.550 0.054 ----- 1.790 0.155 0.441 RESID 65 (D): -1.875 -0.260 ----- 0.332 -0.025 -0.048 RESID 66 (Q): 0.462 0.058 ----- ----- -0.517 0.083 RESID 67 (L): -0.833 0.129 ----- 0.596 ----- 0.789 RESID 68 (E): -0.236 -0.000 ----- 0.074 0.409 0.548 RESID 69 (A): -0.905 0.072 ----- -0.071 -0.055 -0.202 RESID 70 (L): 1.258 0.120 ----- -0.303 0.817 0.288 RESID 71 (K): ----- -0.351 ----- ----- -0.142 0.837 RESID 72 (K): -1.170 0.009 ----- 0.085 ----- -0.531 RESID 73 (Q): 0.181 -0.020 ----- -0.424 0.295 -0.021 RESID 74 (L): 1.226 0.218 ----- -0.930 -0.197 0.266 RESID 75 (G): -0.247 ----- ----- 0.983 ----- -1.074 RESID 76 (D): -4.739 -0.056 ----- 0.095 0.643 0.039 RESID 77 (N): 0.492 -0.395 ----- 1.783 -1.833 -0.179 RESID 78 (E): 2.800 0.190 ----- -1.304 -0.054 0.268 RESID 79 (A): -5.705 -0.234 ----- -1.929 0.860 0.024 RESID 80 (I): -0.978 0.384 ----- -4.258 -0.578 0.037 RESID 81 (T): -0.823 -0.057 ----- -0.406 -0.686 -0.094 RESID 82 (Q): -1.831 0.193 ----- ----- -0.563 -0.302 RESID 83 (E): -0.112 -0.206 ----- 1.484 -0.102 -0.010 RESID 84 (I): 0.329 0.079 ----- -0.522 0.774 0.491 RESID 85 (V): 2.622 0.030 ----- -1.152 0.298 -0.864 RESID 86 (G): 2.882 ----- ----- 1.754 ----- 0.170 RESID 87 (C): 0.224 -0.791 ----- -1.557 -0.642 -0.369 RESID 88 (A): -3.665 0.114 ----- -0.017 -0.343 -1.089 RESID 89 (H): -1.200 -0.059 ----- -0.500 0.549 0.483 RESID 90 (L): 1.009 -0.079 ----- -0.766 -0.252 0.099 RESID 91 (E): -0.151 0.045 ----- 0.371 0.388 0.745 RESID 92 (N): -1.396 0.074 ----- 0.298 -0.117 0.247 RESID 93 (Y): 0.445 0.408 ----- -1.351 0.544 0.038 RESID 94 (A): -1.522 -0.266 ----- -0.104 -0.493 0.905 RESID 95 (L): ----- -0.022 ----- ----- 0.431 0.476 RESID 96 (K): -0.775 -0.002 ----- -0.160 -0.292 0.227 RESID 97 (M): 1.005 -0.105 ----- 0.838 0.455 -0.139 RESID 98 (F): -0.768 -0.422 ----- -0.298 0.559 -0.120 RESID 99 (L): -0.988 -0.068 ----- -0.734 -0.367 0.135 RESID 100 (Y): -0.733 0.175 ----- -1.291 -0.933 -0.580 RESID 101 (A): 1.816 -0.797 ----- -0.086 -1.496 -1.037 RESID 102 (D): -1.723 -0.038 ----- -0.091 2.257 0.355 RESID 103 (N): -1.128 -0.107 ----- 0.351 0.081 -0.345 RESID 104 (E): -1.266 -0.334 ----- -0.082 ----- -0.135 RESID 105 (D): 0.358 -0.722 ----- 0.503 2.760 0.188 RESID 106 (R): -2.705 -0.276 ----- 0.679 -0.136 0.458 RESID 107 (A): 0.870 0.079 ----- -1.320 -0.336 -0.209 RESID 108 (G): 3.059 ----- ----- 1.139 ----- 0.305 RESID 109 (R): 0.954 0.071 ----- 1.016 ----- 0.349 RESID 110 (F): -3.500 0.193 ----- -0.285 ----- -0.296 RESID 111 (H): -5.314 -0.073 ----- ----- -0.944 -1.470 RESID 112 (K): -3.461 0.090 ----- ----- ----- -0.533 RESID 113 (N): 0.529 0.231 ----- ----- -0.196 0.412 RESID 114 (M): 0.690 0.203 ----- -1.361 ----- 0.307 RESID 115 (I): 5.664 -0.267 ----- 2.848 2.912 0.227 RESID 116 (K): -2.322 0.183 ----- -0.562 -0.298 0.455 RESID 117 (S): 1.934 -0.105 ----- 1.352 0.450 0.080 RESID 118 (F): -0.135 0.154 ----- -0.652 0.408 0.356 RESID 119 (Y): -2.343 -0.200 ----- 0.295 -0.268 0.419 RESID 120 (T): 1.738 -0.209 ----- 0.668 -0.351 1.371 RESID 121 (A): -0.633 -0.112 ----- 1.195 -0.993 0.358 RESID 122 (S): -3.364 -0.153 ----- 0.894 0.114 -0.386 RESID 123 (L): -1.125 0.190 ----- -0.420 -0.014 0.049 RESID 124 (L): -2.111 -0.006 ----- -0.774 1.024 0.583 RESID 125 (I): -0.696 0.115 ----- 0.798 0.440 0.045 RESID 126 (D): -3.333 -0.275 ----- 0.133 -0.809 -0.521 RESID 127 (V): 2.825 -0.923 ----- -0.087 -1.222 -0.242 RESID 128 (I): 0.209 -0.235 ----- 0.514 -0.253 0.205 RESID 129 (T): -0.057 0.587 ----- -1.363 0.873 -0.611 RESID 130 (V): -0.593 0.319 ----- -0.712 0.657 0.559 RESID 131 (F): -3.345 0.181 ----- -2.221 -0.275 -0.159 RESID 132 (G): 1.252 ----- ----- -1.177 ----- -0.476 RESID 133 (E): -2.656 -0.377 ----- 0.534 0.733 -0.229 RESID 134 (L): -4.423 -0.319 ----- -0.007 0.083 0.334 RESID 135 (T): -3.535 -0.294 ----- 0.327 -0.831 0.176 RESID 136 (D): 0.340 -0.190 ----- -0.049 -0.492 0.090 RESID 137 (E): -1.542 -0.289 ----- 0.176 -0.331 0.333 RESID 138 (N): 0.603 0.034 ----- -0.358 -0.169 -0.210 RESID 139 (V): 1.669 -0.262 ----- 0.197 0.525 -0.141 RESID 140 (K): ----- -0.008 ----- 0.217 0.049 -0.168 RESID 141 (H): -2.563 0.069 ----- -2.785 -1.724 0.381 RESID 142 (R): ----- -0.376 ----- 1.981 ----- 0.430 RESID 143 (K): -2.829 0.283 ----- 0.211 0.559 0.018 RESID 144 (Y): ----- 0.399 ----- 0.829 1.128 -0.093 RESID 145 (A): -2.104 -0.050 ----- -0.303 0.650 0.659 RESID 146 (R): -3.744 -0.197 ----- -0.224 0.394 -0.052 RESID 147 (W): 0.732 -0.189 ----- 2.396 0.112 0.195 RESID 148 (K): -0.588 -0.474 ----- -0.350 -0.513 0.681 RESID 149 (A): ----- 0.083 ----- 0.436 0.236 -0.662 RESID 150 (T): -4.410 -0.497 ----- -0.238 0.095 -0.647 RESID 151 (Y): -0.607 -0.043 ----- -2.237 -0.009 0.093 RESID 152 (I): 1.230 -0.809 ----- 0.508 0.344 0.552 RESID 153 (H): -2.466 -0.078 ----- 0.532 0.185 -0.300 RESID 154 (N): 0.185 -0.065 ----- 0.230 -0.942 -0.048 RESID 155 (C): -1.049 -0.029 ----- 1.023 -0.827 0.234 RESID 156 (L): -3.769 -0.002 ----- 0.310 -1.627 -0.031 RESID 157 (K): 0.809 -0.082 ----- -0.460 -0.337 0.214 RESID 158 (N): 0.099 0.083 ----- ----- 0.253 -0.534 RESID 159 (G): 1.257 ----- ----- 1.229 ----- 0.333 RESID 160 (E): -0.544 -0.246 ----- -0.416 -0.553 -0.186 RESID 161 (T): 0.924 -0.049 ----- ----- 0.766 0.437 RESID 162 (P): ----- -0.187 ----- -0.610 -1.080 ----- DATA CS_STAT_INFO N RMS: 2.217 ppm Count: 148 Average Difference: 0.512 +/- 2.164 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 167 Average Difference: 0.081 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 150 Average Difference: 0.006 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 143 Average Difference: 0.031 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 154 Average Difference: -0.056 +/- 0.503 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 124.214 1.680 RESID 2 (A): HA 4.192 4.192 4.681 -0.489 RESID 2 (A): CA 52.096 52.096 52.049 0.047 RESID 2 (A): CB 19.072 19.072 20.660 -1.588 RESID 2 (A): H 8.413 8.413 8.296 0.117 RESID 3 (A): N 123.543 123.543 124.415 -0.872 RESID 3 (A): HA 4.226 4.226 4.787 -0.561 RESID 3 (A): CA 51.943 51.943 51.870 0.073 RESID 3 (A): CB 18.992 18.992 20.610 -1.618 RESID 3 (A): H 8.233 8.233 8.253 -0.020 RESID 4 (L): N 121.641 121.641 122.793 -1.152 RESID 4 (L): HA 4.284 4.284 4.424 -0.140 RESID 4 (L): CA 53.885 53.885 54.275 -0.390 RESID 4 (L): CB 42.307 42.307 42.613 -0.306 RESID 4 (L): H 8.114 8.114 8.364 -0.250 RESID 5 (A): N 128.329 128.329 124.445 3.884 RESID 5 (A): HA 4.453 4.453 4.505 -0.052 RESID 5 (A): CA 50.164 50.164 50.367 -0.203 RESID 5 (A): CB 17.687 17.687 18.368 -0.681 RESID 5 (A): H 8.623 8.623 8.043 0.580 RESID 6 (P): HA 4.274 4.274 4.436 -0.162 RESID 6 (P): CA 62.403 62.403 62.452 -0.049 RESID 6 (P): CB 32.105 32.105 32.063 0.042 RESID 7 (L): N 122.228 122.228 123.032 -0.804 RESID 7 (L): HA 4.324 4.324 4.614 -0.290 RESID 7 (L): CA 52.914 52.914 51.701 1.213 RESID 7 (L): CB 40.952 40.952 40.641 0.311 RESID 7 (L): H 8.264 8.264 8.139 0.125 RESID 8 (P): HA 4.745 4.745 4.566 0.179 RESID 9 (P): HA 4.200 4.200 4.274 -0.074 RESID 9 (P): CA 62.648 62.648 63.077 -0.429 RESID 9 (P): CB 31.646 31.646 32.135 -0.489 RESID 10 (L): N 125.824 125.824 125.470 0.354 RESID 10 (L): HA 3.742 3.742 4.259 -0.517 RESID 10 (L): CA 53.064 53.064 53.825 -0.761 RESID 10 (L): CB 42.980 42.980 42.290 0.690 RESID 10 (L): H 8.172 8.172 8.399 -0.227 RESID 11 (P): HA 4.175 4.175 4.390 -0.215 RESID 11 (P): CA 62.124 62.124 62.458 -0.334 RESID 11 (P): CB 32.442 32.442 32.485 -0.043 RESID 12 (A): N 128.292 128.292 126.211 2.081 RESID 12 (A): HA 3.920 3.920 3.998 -0.078 RESID 12 (A): CA 55.057 55.057 54.585 0.472 RESID 12 (A): CB 17.918 17.918 18.909 -0.991 RESID 12 (A): H 8.851 8.851 8.494 0.357 RESID 13 (Q): N 115.075 115.075 117.918 -2.843 RESID 13 (Q): HA 4.024 4.024 3.898 0.126 RESID 13 (Q): CA 58.436 58.436 57.946 0.490 RESID 13 (Q): CB 28.058 28.058 28.210 -0.152 RESID 13 (Q): H 9.448 9.448 8.216 1.232 RESID 14 (F): N 116.832 116.832 114.556 2.276 RESID 14 (F): HA 4.865 4.865 4.679 0.186 RESID 14 (F): CA 52.224 52.224 56.589 -4.365 RESID 14 (F): CB 36.841 36.841 37.726 -0.885 RESID 14 (F): H 7.970 7.970 7.323 0.647 RESID 15 (K): N 120.886 120.886 120.420 0.466 RESID 15 (K): HA 3.852 3.852 4.044 -0.192 RESID 15 (K): CA 60.248 60.248 59.182 1.066 RESID 15 (K): CB 32.137 32.137 32.411 -0.274 RESID 15 (K): H 7.358 7.358 7.335 0.023 RESID 16 (S): N 111.755 111.755 114.635 -2.880 RESID 16 (S): HA 4.321 4.321 4.305 0.016 RESID 16 (S): CA 61.099 61.099 61.119 -0.020 RESID 16 (S): CB 62.700 62.700 62.895 -0.195 RESID 16 (S): H 8.733 8.733 8.726 0.007 RESID 17 (I): N 113.676 113.676 113.727 -0.051 RESID 17 (I): HA 6.002 6.002 5.129 0.873 RESID 17 (I): CA 60.675 60.675 60.712 -0.037 RESID 17 (I): CB 37.907 37.907 36.817 1.090 RESID 17 (I): H 7.692 7.692 7.317 0.375 RESID 18 (Q): N 122.213 122.213 122.867 -0.654 RESID 18 (Q): HA 3.875 3.875 4.046 -0.171 RESID 18 (Q): CA 59.886 59.886 59.767 0.119 RESID 18 (Q): CB 29.027 29.027 28.969 0.058 RESID 18 (Q): H 7.810 7.810 8.401 -0.591 RESID 19 (H): N 118.333 118.333 117.410 0.923 RESID 19 (H): HA 4.547 4.547 4.379 0.168 RESID 19 (H): CA 58.358 58.358 59.535 -1.177 RESID 19 (H): CB 30.164 30.164 29.285 0.878 RESID 19 (H): H 9.436 9.436 8.678 0.758 RESID 20 (H): N 124.401 124.401 119.131 5.270 RESID 20 (H): HA 3.958 3.958 4.321 -0.363 RESID 20 (H): CA 62.329 62.329 60.677 1.652 RESID 20 (H): CB 30.170 30.170 29.915 0.256 RESID 20 (H): H 8.456 8.456 8.259 0.197 RESID 21 (L): N 118.826 118.826 117.057 1.769 RESID 21 (L): HA 4.096 4.096 4.172 -0.076 RESID 21 (L): CA 57.730 57.730 58.702 -0.972 RESID 21 (L): CB 41.415 41.415 41.078 0.337 RESID 21 (L): H 8.028 8.028 7.980 0.048 RESID 22 (R): N 121.674 121.674 120.282 1.392 RESID 22 (R): HA 4.227 4.227 3.968 0.259 RESID 22 (R): CA 59.535 59.535 59.942 -0.407 RESID 22 (R): CB 29.809 29.809 30.112 -0.303 RESID 22 (R): H 8.103 8.103 8.156 -0.053 RESID 23 (T): N 116.419 116.419 116.482 -0.063 RESID 23 (T): HA 4.113 4.113 3.929 0.184 RESID 23 (T): CA 67.072 67.072 67.052 0.020 RESID 23 (T): CB 68.245 68.245 68.630 -0.385 RESID 23 (T): H 8.208 8.208 8.271 -0.063 RESID 24 (A): N 125.741 125.741 124.616 1.125 RESID 24 (A): HA 3.928 3.928 4.094 -0.166 RESID 24 (A): CA 56.675 56.675 55.238 1.437 RESID 24 (A): CB 19.011 19.011 18.185 0.826 RESID 24 (A): H 8.149 8.149 8.072 0.077 RESID 25 (Q): N 115.916 115.916 117.506 -1.590 RESID 25 (Q): HA 4.375 4.375 4.235 0.140 RESID 25 (Q): CA 58.060 58.060 58.825 -0.765 RESID 25 (Q): CB 28.423 28.423 28.418 0.006 RESID 25 (Q): H 7.785 7.785 8.166 -0.381 RESID 26 (E): N 117.821 117.821 118.252 -0.431 RESID 26 (E): HA 4.089 4.089 4.175 -0.086 RESID 26 (E): CA 58.165 58.165 58.268 -0.103 RESID 26 (E): CB 29.323 29.323 29.611 -0.288 RESID 26 (E): H 8.457 8.457 7.660 0.797 RESID 27 (H): N 115.762 115.762 119.026 -3.264 RESID 27 (H): HA 4.380 4.380 4.454 -0.074 RESID 27 (H): CA 59.076 59.076 58.886 0.190 RESID 27 (H): CB 29.049 29.049 29.807 -0.758 RESID 27 (H): H 7.962 7.962 8.803 -0.841 RESID 28 (D): N 123.640 123.640 119.606 4.034 RESID 28 (D): HA 4.332 4.332 4.485 -0.153 RESID 28 (D): CA 58.935 58.935 57.634 1.301 RESID 28 (D): CB 40.355 40.355 40.636 -0.281 RESID 28 (D): H 7.593 7.593 8.672 -1.079 RESID 29 (K): N 113.398 113.398 115.885 -2.487 RESID 29 (K): HA 4.395 4.395 4.392 0.003 RESID 29 (K): CA 56.654 56.654 57.732 -1.078 RESID 29 (K): CB 32.708 32.708 32.900 -0.192 RESID 29 (K): H 8.013 8.013 7.462 0.551 RESID 30 (R): N 117.542 117.542 120.421 -2.879 RESID 30 (R): HA 4.244 4.244 4.268 -0.024 RESID 30 (R): CA 57.994 57.994 58.614 -0.620 RESID 30 (R): CB 32.658 32.658 31.720 0.938 RESID 30 (R): H 7.873 7.873 7.683 0.190 RESID 31 (D): N 112.265 112.265 117.252 -4.987 RESID 31 (D): HA 4.866 4.866 5.224 -0.358 RESID 31 (D): CA 52.200 52.200 52.359 -0.160 RESID 31 (D): CB 40.932 40.932 43.138 -2.206 RESID 31 (D): H 8.808 8.808 8.401 0.407 RESID 32 (P): HA 4.411 4.411 4.251 0.160 RESID 32 (P): CA 63.963 63.963 65.657 -1.694 RESID 32 (P): CB 32.908 32.908 32.028 0.880 RESID 33 (V): N 117.414 117.414 116.778 0.636 RESID 33 (V): HA 3.480 3.480 3.704 -0.224 RESID 33 (V): CA 66.518 66.518 66.307 0.211 RESID 33 (V): CB 31.120 31.120 31.001 0.119 RESID 33 (V): H 7.656 7.656 8.143 -0.487 RESID 34 (V): N 120.456 120.456 120.021 0.435 RESID 34 (V): HA 3.561 3.561 3.660 -0.099 RESID 34 (V): CA 66.828 66.828 66.518 0.310 RESID 34 (V): CB 32.442 32.442 30.588 1.854 RESID 34 (V): H 7.234 7.234 7.879 -0.645 RESID 35 (A): N 121.869 121.869 123.054 -1.185 RESID 35 (A): HA 3.909 3.909 4.034 -0.125 RESID 35 (A): CA 56.024 56.024 55.394 0.630 RESID 35 (A): CB 19.264 19.264 18.409 0.855 RESID 35 (A): H 8.096 8.096 7.980 0.116 RESID 36 (Y): N 117.995 117.995 120.632 -2.637 RESID 36 (Y): HA 3.826 3.826 3.924 -0.098 RESID 36 (Y): CA 62.044 62.044 62.780 -0.736 RESID 36 (Y): CB 38.136 38.136 38.312 -0.176 RESID 36 (Y): H 8.271 8.271 8.163 0.108 RESID 37 (Y): N 116.773 116.773 117.126 -0.353 RESID 37 (Y): HA 4.046 4.046 4.253 -0.207 RESID 37 (Y): CA 63.831 63.831 62.314 1.517 RESID 37 (Y): CB 37.749 37.749 38.239 -0.490 RESID 37 (Y): H 8.213 8.213 8.021 0.192 RESID 38 (C): N 116.194 116.194 117.951 -1.757 RESID 38 (C): HA 4.370 4.370 4.116 0.254 RESID 38 (C): CA 64.389 64.389 63.863 0.526 RESID 38 (C): CB 27.945 27.945 26.631 1.314 RESID 38 (C): H 8.695 8.695 8.804 -0.109 RESID 39 (R): N 117.023 117.023 119.884 -2.861 RESID 39 (R): HA 3.804 3.804 4.093 -0.289 RESID 39 (R): CA 60.198 60.198 58.997 1.201 RESID 39 (R): H 7.005 7.005 8.477 -1.472 RESID 40 (L): N 123.317 123.317 121.705 1.612 RESID 40 (L): HA 3.813 3.813 3.940 -0.127 RESID 40 (L): CA 58.181 58.181 57.444 0.737 RESID 40 (L): CB 42.085 42.085 41.214 0.871 RESID 40 (L): H 8.326 8.326 7.674 0.652 RESID 41 (Y): N 118.320 118.320 120.245 -1.925 RESID 41 (Y): HA 3.732 3.732 4.377 -0.645 RESID 41 (Y): CA 61.418 61.418 61.258 0.160 RESID 41 (Y): CB 38.953 38.953 38.131 0.822 RESID 41 (Y): H 8.533 8.533 8.020 0.513 RESID 42 (A): N 123.644 123.644 121.566 2.078 RESID 42 (A): HA 3.482 3.482 3.796 -0.314 RESID 42 (A): CA 55.157 55.157 55.009 0.148 RESID 42 (A): CB 18.413 18.413 18.395 0.018 RESID 42 (A): H 7.962 7.962 7.775 0.187 RESID 43 (M): N 117.932 117.932 118.306 -0.374 RESID 43 (M): HA 3.696 3.696 3.802 -0.106 RESID 43 (M): CA 58.675 58.675 59.844 -1.169 RESID 43 (M): H 8.433 8.433 7.985 0.448 RESID 44 (Q): N 116.738 116.738 118.316 -1.578 RESID 44 (Q): HA 3.773 3.773 3.867 -0.094 RESID 44 (Q): CA 58.924 58.924 59.061 -0.137 RESID 44 (Q): CB 27.921 27.921 28.407 -0.486 RESID 44 (Q): H 8.307 8.307 7.799 0.508 RESID 45 (T): N 116.249 116.249 114.157 2.092 RESID 45 (T): HA 3.479 3.479 3.841 -0.362 RESID 45 (T): CA 66.529 66.529 65.524 1.005 RESID 45 (T): CB 67.635 67.635 68.373 -0.738 RESID 45 (T): H 7.954 7.954 7.410 0.544 RESID 46 (G): N 110.016 110.016 109.238 0.778 RESID 46 (G): CA 46.653 46.653 47.278 -0.625 RESID 46 (G): H 8.429 8.429 8.142 0.287 RESID 47 (M): N 118.040 118.040 119.104 -1.064 RESID 47 (M): HA 3.876 3.876 4.227 -0.351 RESID 47 (M): CA 58.136 58.136 58.101 0.035 RESID 47 (M): CB 32.445 32.445 32.240 0.205 RESID 47 (M): H 8.160 8.160 8.029 0.131 RESID 48 (K): N 116.712 116.712 120.685 -3.973 RESID 48 (K): HA 4.012 4.012 4.110 -0.098 RESID 48 (K): CA 57.945 57.945 58.907 -0.962 RESID 48 (K): CB 32.533 32.533 32.747 -0.214 RESID 48 (K): H 6.958 6.958 7.584 -0.626 RESID 49 (I): N 120.903 120.903 118.567 2.336 RESID 49 (I): HA 3.718 3.718 3.813 -0.095 RESID 49 (I): CA 64.863 64.863 63.874 0.989 RESID 49 (I): CB 39.087 39.087 38.569 0.518 RESID 49 (I): H 7.609 7.609 7.934 -0.325 RESID 50 (D): N 115.959 115.959 116.432 -0.473 RESID 50 (D): HA 4.488 4.488 4.897 -0.409 RESID 50 (D): CA 55.393 55.393 53.135 2.258 RESID 50 (D): CB 40.952 40.952 42.921 -1.969 RESID 50 (D): H 8.214 8.214 7.988 0.226 RESID 51 (S): N 115.917 115.917 113.475 2.442 RESID 51 (S): HA 4.566 4.566 4.525 0.041 RESID 51 (S): CA 56.544 56.544 58.821 -2.277 RESID 51 (S): CB 64.126 64.126 63.860 0.266 RESID 51 (S): H 8.438 8.438 8.547 -0.109 RESID 52 (K): N 122.213 122.213 121.940 0.273 RESID 52 (K): HA 4.438 4.438 4.620 -0.182 RESID 52 (K): CB 35.344 35.344 33.115 2.229 RESID 52 (K): H 8.937 8.937 8.372 0.565 RESID 53 (T): N 122.291 122.291 120.856 1.435 RESID 53 (T): HA 4.273 4.273 4.784 -0.511 RESID 53 (T): CA 61.837 61.837 58.481 3.356 RESID 53 (T): CB 68.067 68.067 69.335 -1.268 RESID 53 (T): H 9.437 9.437 8.201 1.236 RESID 54 (P): HA 4.050 4.050 4.112 -0.062 RESID 54 (P): CA 66.870 66.870 65.736 1.134 RESID 54 (P): CB 31.670 31.670 31.953 -0.283 RESID 55 (E): N 116.532 116.532 118.597 -2.065 RESID 55 (E): HA 4.024 4.024 4.203 -0.179 RESID 55 (E): CA 59.870 59.870 59.063 0.807 RESID 55 (E): CB 28.759 28.759 29.438 -0.678 RESID 55 (E): H 9.352 9.352 8.409 0.943 RESID 56 (C): N 119.066 119.066 118.761 0.305 RESID 56 (C): HA 3.759 3.759 4.250 -0.491 RESID 56 (C): CA 63.167 63.167 63.401 -0.234 RESID 56 (C): CB 26.891 26.891 27.254 -0.363 RESID 56 (C): H 7.126 7.126 8.352 -1.226 RESID 57 (R): N 119.779 119.779 121.373 -1.594 RESID 57 (R): HA 3.876 3.876 3.867 0.009 RESID 57 (R): CA 60.025 60.025 60.037 -0.012 RESID 57 (R): H 8.252 8.252 9.103 -0.851 RESID 58 (K): N 119.155 119.155 118.446 0.709 RESID 58 (K): HA 4.056 4.056 4.029 0.027 RESID 58 (K): CA 59.205 59.205 59.583 -0.378 RESID 58 (K): CB 32.127 32.127 32.230 -0.103 RESID 58 (K): H 8.394 8.394 7.713 0.681 RESID 59 (F): N 119.989 119.989 120.296 -0.307 RESID 59 (F): HA 3.748 3.748 4.182 -0.434 RESID 59 (F): CA 63.103 63.103 61.444 1.659 RESID 59 (F): CB 39.644 39.644 39.148 0.496 RESID 59 (F): H 7.720 7.720 8.078 -0.358 RESID 60 (L): N 117.203 117.203 119.816 -2.613 RESID 60 (L): HA 3.991 3.991 3.810 0.181 RESID 60 (L): CA 57.969 57.969 58.064 -0.095 RESID 60 (L): CB 41.187 41.187 41.599 -0.412 RESID 60 (L): H 8.685 8.685 8.792 -0.107 RESID 61 (S): N 114.724 114.724 115.433 -0.709 RESID 61 (S): HA 4.188 4.188 4.082 0.106 RESID 61 (S): CA 61.650 61.650 61.648 0.002 RESID 61 (S): CB 62.589 62.589 62.327 0.262 RESID 61 (S): H 8.107 8.107 8.484 -0.377 RESID 62 (K): N 120.164 120.164 121.997 -1.833 RESID 62 (K): HA 4.147 4.147 3.965 0.182 RESID 62 (K): CA 57.139 57.139 59.175 -2.036 RESID 62 (K): CB 30.881 30.881 32.274 -1.393 RESID 62 (K): H 7.541 7.541 7.839 -0.298 RESID 63 (L): N 123.446 123.446 122.095 1.351 RESID 63 (L): HA 3.926 3.926 3.882 0.044 RESID 63 (L): CA 57.709 57.709 57.645 0.064 RESID 63 (L): CB 41.222 41.222 41.549 -0.327 RESID 63 (L): H 8.238 8.238 7.802 0.436 RESID 64 (M): N 120.864 120.864 117.619 3.245 RESID 64 (M): HA 4.143 4.143 4.051 0.092 RESID 64 (M): CA 58.644 58.644 57.154 1.490 RESID 64 (M): CB 31.625 31.625 31.436 0.189 RESID 64 (M): H 8.608 8.608 8.143 0.465 RESID 65 (D): N 119.121 119.121 120.201 -1.080 RESID 65 (D): HA 4.373 4.373 4.349 0.024 RESID 65 (D): CA 57.390 57.390 57.395 -0.005 RESID 65 (D): CB 39.956 39.956 40.238 -0.282 RESID 65 (D): H 7.857 7.857 7.886 -0.029 RESID 66 (Q): N 119.748 119.748 119.654 0.094 RESID 66 (Q): HA 4.084 4.084 3.963 0.121 RESID 66 (Q): CB 28.222 28.222 28.756 -0.534 RESID 66 (Q): H 7.703 7.703 7.781 -0.078 RESID 67 (L): N 120.349 120.349 120.538 -0.189 RESID 67 (L): HA 3.890 3.890 3.858 0.032 RESID 67 (L): CA 58.914 58.914 58.290 0.624 RESID 67 (L): H 8.356 8.356 7.634 0.722 RESID 68 (E): N 118.268 118.268 119.390 -1.122 RESID 68 (E): HA 4.018 4.018 3.998 0.020 RESID 68 (E): CA 59.174 59.174 58.924 0.250 RESID 68 (E): CB 29.419 29.419 29.124 0.295 RESID 68 (E): H 8.547 8.547 7.913 0.634 RESID 69 (A): N 122.349 122.349 122.615 -0.266 RESID 69 (A): HA 4.126 4.126 4.067 0.059 RESID 69 (A): CA 54.937 54.937 55.192 -0.255 RESID 69 (A): CB 18.147 18.147 18.114 0.033 RESID 69 (A): H 7.853 7.853 8.287 -0.434 RESID 70 (L): N 120.257 120.257 119.138 1.119 RESID 70 (L): HA 4.016 4.016 3.874 0.142 RESID 70 (L): CA 57.750 57.750 58.039 -0.289 RESID 70 (L): CB 42.623 42.623 41.656 0.967 RESID 70 (L): H 8.553 8.553 7.881 0.672 RESID 71 (K): HA 3.431 3.431 3.818 -0.387 RESID 71 (K): CB 32.132 32.132 32.325 -0.193 RESID 71 (K): H 8.636 8.636 7.801 0.835 RESID 72 (K): N 117.417 117.417 118.214 -0.797 RESID 72 (K): HA 4.007 4.007 3.979 0.028 RESID 72 (K): CA 58.936 58.936 59.026 -0.090 RESID 72 (K): H 7.620 7.620 7.995 -0.375 RESID 73 (Q): N 119.180 119.180 117.953 1.227 RESID 73 (Q): HA 4.027 4.027 4.050 -0.023 RESID 73 (Q): CA 58.084 58.084 58.308 -0.224 RESID 73 (Q): CB 29.044 29.044 28.672 0.372 RESID 73 (Q): H 7.798 7.798 7.969 -0.171 RESID 74 (L): N 118.230 118.230 116.524 1.706 RESID 74 (L): HA 4.258 4.258 4.101 0.157 RESID 74 (L): CA 55.050 55.050 55.957 -0.907 RESID 74 (L): CB 42.380 42.380 42.557 -0.177 RESID 74 (L): H 8.050 8.050 7.885 0.165 RESID 75 (G): N 106.441 106.441 107.024 -0.583 RESID 75 (G): CA 47.098 47.098 45.127 1.971 RESID 75 (G): H 7.420 7.420 8.333 -0.913 RESID 76 (D): N 121.520 121.520 125.782 -4.262 RESID 76 (D): HA 4.533 4.533 4.851 -0.318 RESID 76 (D): CA 53.148 53.148 53.128 0.020 RESID 76 (D): CB 39.714 39.714 41.145 -1.431 RESID 76 (D): H 8.332 8.332 8.440 -0.108 RESID 77 (N): N 121.250 121.250 120.336 0.914 RESID 77 (N): HA 4.489 4.489 4.787 -0.298 RESID 77 (N): CA 54.063 54.063 51.712 2.352 RESID 77 (N): CB 40.058 40.058 39.994 0.064 RESID 77 (N): H 7.725 7.725 8.197 -0.472 RESID 78 (E): N 129.390 129.390 121.309 8.081 RESID 78 (E): HA 4.225 4.225 3.930 0.295 RESID 78 (E): CA 58.888 58.888 60.322 -1.435 RESID 78 (E): CB 29.698 29.698 29.645 0.052 RESID 78 (E): H 9.282 9.282 8.812 0.470 RESID 79 (A): N 116.576 116.576 120.253 -3.677 RESID 79 (A): HA 4.079 4.079 4.226 -0.147 RESID 79 (A): CA 53.222 53.222 54.824 -1.602 RESID 79 (A): CB 19.347 19.347 18.751 0.596 RESID 79 (A): H 8.285 8.285 8.184 0.101 RESID 80 (I): N 116.410 116.410 115.185 1.225 RESID 80 (I): HA 4.043 4.043 3.840 0.203 RESID 80 (I): CA 59.695 59.695 62.364 -2.669 RESID 80 (I): CB 36.642 36.642 36.586 0.056 RESID 80 (I): H 7.857 7.857 7.830 0.027 RESID 81 (T): N 110.649 110.649 108.270 2.379 RESID 81 (T): HA 4.079 4.079 4.352 -0.273 RESID 81 (T): CA 63.509 63.509 61.776 1.733 RESID 81 (T): CB 68.764 68.764 70.667 -1.903 RESID 81 (T): H 7.869 7.869 7.895 -0.026 RESID 82 (Q): N 120.522 120.522 121.133 -0.611 RESID 82 (Q): HA 4.743 4.743 4.684 0.059 RESID 82 (Q): CB 29.184 29.184 31.620 -2.436 RESID 82 (Q): H 8.016 8.016 7.610 0.406 RESID 83 (E): N 126.907 126.907 126.602 0.305 RESID 83 (E): HA 4.011 4.011 4.312 -0.301 RESID 83 (E): CA 60.736 60.736 59.215 1.522 RESID 83 (E): CB 29.353 29.353 29.460 -0.107 RESID 83 (E): H 9.146 9.146 9.127 0.019 RESID 84 (I): N 115.693 115.693 114.423 1.270 RESID 84 (I): HA 3.764 3.764 3.852 -0.088 RESID 84 (I): CA 63.908 63.908 64.104 -0.196 RESID 84 (I): CB 37.762 37.762 37.289 0.473 RESID 84 (I): H 8.460 8.460 7.924 0.536 RESID 85 (V): N 123.415 123.415 120.501 2.914 RESID 85 (V): HA 3.714 3.714 3.686 0.028 RESID 85 (V): CA 65.226 65.226 66.024 -0.798 RESID 85 (V): CB 31.142 31.142 30.936 0.206 RESID 85 (V): H 7.034 7.034 7.689 -0.655 RESID 86 (G): N 110.422 110.422 108.104 2.318 RESID 86 (G): CA 49.167 49.167 47.641 1.526 RESID 86 (G): H 8.139 8.139 8.127 0.012 RESID 87 (C): N 121.087 121.087 119.304 1.783 RESID 87 (C): HA 2.923 2.923 3.204 -0.281 RESID 87 (C): CA 62.064 62.064 61.682 0.382 RESID 87 (C): CB 25.682 25.682 26.546 -0.864 RESID 87 (C): H 8.052 8.052 7.782 0.270 RESID 88 (A): N 119.739 119.739 124.105 -4.366 RESID 88 (A): HA 4.109 4.109 3.936 0.173 RESID 88 (A): CA 54.895 54.895 54.617 0.278 RESID 88 (A): CB 17.680 17.680 18.010 -0.330 RESID 88 (A): H 7.230 7.230 7.691 -0.461 RESID 89 (H): N 118.056 118.056 119.090 -1.034 RESID 89 (H): HA 4.172 4.172 4.209 -0.037 RESID 89 (H): CA 59.587 59.587 60.228 -0.641 RESID 89 (H): CB 30.446 30.446 29.983 0.463 RESID 89 (H): H 8.190 8.190 7.992 0.198 RESID 90 (L): N 120.375 120.375 119.410 0.965 RESID 90 (L): HA 3.953 3.953 3.843 0.110 RESID 90 (L): CA 57.959 57.959 58.191 -0.233 RESID 90 (L): CB 41.434 41.434 41.502 -0.068 RESID 90 (L): H 8.115 8.115 7.800 0.315 RESID 91 (E): N 119.711 119.711 120.003 -0.292 RESID 91 (E): HA 3.801 3.801 3.801 0.000 RESID 91 (E): CA 60.130 60.130 59.942 0.188 RESID 91 (E): CB 29.870 29.870 29.394 0.476 RESID 91 (E): H 9.186 9.186 8.321 0.865 RESID 92 (N): N 116.626 116.626 117.644 -1.018 RESID 92 (N): HA 4.411 4.411 4.445 -0.034 RESID 92 (N): CA 56.280 56.280 56.191 0.090 RESID 92 (N): CB 38.464 38.464 38.682 -0.218 RESID 92 (N): H 8.392 8.392 7.876 0.516 RESID 93 (Y): N 121.123 121.123 119.740 1.383 RESID 93 (Y): HA 4.465 4.465 4.061 0.404 RESID 93 (Y): CA 59.339 59.339 60.609 -1.270 RESID 93 (Y): CB 38.593 38.593 37.853 0.739 RESID 93 (Y): H 7.742 7.742 8.013 -0.271 RESID 94 (A): N 120.589 120.589 121.927 -1.338 RESID 94 (A): HA 3.742 3.742 4.032 -0.290 RESID 94 (A): CA 55.340 55.340 55.379 -0.039 RESID 94 (A): CB 17.779 17.779 18.339 -0.560 RESID 94 (A): H 8.811 8.811 8.453 0.358 RESID 95 (L): HA 4.132 4.132 4.010 0.122 RESID 95 (L): CB 40.964 40.964 40.842 0.122 RESID 95 (L): H 8.345 8.345 7.874 0.471 RESID 96 (K): N 119.704 119.704 119.550 0.154 RESID 96 (K): HA 3.971 3.971 3.975 -0.004 RESID 96 (K): CA 59.877 59.877 59.495 0.383 RESID 96 (K): CB 32.096 32.096 32.145 -0.049 RESID 96 (K): H 8.057 8.057 8.078 -0.021 RESID 97 (M): N 119.269 119.269 118.349 0.920 RESID 97 (M): HA 4.146 4.146 4.152 -0.006 RESID 97 (M): CA 59.020 59.020 59.147 -0.127 RESID 97 (M): CB 32.949 32.949 32.696 0.253 RESID 97 (M): H 7.791 7.791 8.119 -0.328 RESID 98 (F): N 120.493 120.493 121.345 -0.852 RESID 98 (F): HA 3.686 3.686 3.976 -0.290 RESID 98 (F): CA 62.257 62.257 62.091 0.166 RESID 98 (F): CB 39.929 39.929 38.963 0.966 RESID 98 (F): H 8.584 8.584 8.729 -0.145 RESID 99 (L): N 118.196 118.196 119.011 -0.815 RESID 99 (L): HA 3.923 3.923 3.805 0.118 RESID 99 (L): CA 57.670 57.670 58.188 -0.518 RESID 99 (L): CB 41.371 41.371 41.676 -0.305 RESID 99 (L): H 9.148 9.148 8.675 0.473 RESID 100 (Y): N 119.695 119.695 120.368 -0.673 RESID 100 (Y): HA 4.179 4.179 4.003 0.176 RESID 100 (Y): CA 60.511 60.511 61.102 -0.591 RESID 100 (Y): CB 37.397 37.397 38.010 -0.613 RESID 100 (Y): H 7.699 7.699 7.873 -0.174 RESID 101 (A): N 123.078 123.078 120.560 2.518 RESID 101 (A): HA 2.916 2.916 3.532 -0.616 RESID 101 (A): CA 55.042 55.042 54.865 0.177 RESID 101 (A): CB 16.049 16.049 17.453 -1.404 RESID 101 (A): H 7.385 7.385 7.645 -0.260 RESID 102 (D): N 117.073 117.073 118.649 -1.576 RESID 102 (D): HA 4.287 4.287 4.235 0.052 RESID 102 (D): CA 57.049 57.049 57.502 -0.453 RESID 102 (D): CB 42.898 42.898 40.725 2.173 RESID 102 (D): H 8.539 8.539 7.683 0.856 RESID 103 (N): N 116.630 116.630 118.045 -1.415 RESID 103 (N): HA 4.264 4.264 4.320 -0.056 RESID 103 (N): CA 56.386 56.386 55.786 0.600 RESID 103 (N): CB 38.332 38.332 38.510 -0.178 RESID 103 (N): H 7.970 7.970 8.338 -0.368 RESID 104 (E): N 118.811 118.811 118.096 0.715 RESID 104 (E): HA 3.619 3.619 3.897 -0.278 RESID 104 (E): CA 58.982 58.982 58.537 0.445 RESID 104 (E): H 7.474 7.474 7.488 -0.014 RESID 105 (D): N 120.013 120.013 118.790 1.223 RESID 105 (D): HA 3.818 3.818 4.323 -0.505 RESID 105 (D): CA 57.508 57.508 56.439 1.069 RESID 105 (D): CB 43.738 43.738 41.228 2.510 RESID 105 (D): H 8.212 8.212 7.579 0.633 RESID 106 (R): N 116.747 116.747 120.418 -3.671 RESID 106 (R): HA 3.804 3.804 4.181 -0.377 RESID 106 (R): CA 59.150 59.150 58.061 1.089 RESID 106 (R): CB 30.083 30.083 29.332 0.751 RESID 106 (R): H 8.532 8.532 8.179 0.353 RESID 107 (A): N 119.388 119.388 120.644 -1.256 RESID 107 (A): HA 4.232 4.232 4.214 0.018 RESID 107 (A): CA 51.407 51.407 52.392 -0.985 RESID 107 (A): CB 18.572 18.572 18.756 -0.184 RESID 107 (A): H 7.302 7.302 7.629 -0.327 RESID 108 (G): N 108.840 108.840 105.590 3.250 RESID 108 (G): CA 45.735 45.735 45.123 0.612 RESID 108 (G): H 7.905 7.905 7.567 0.338 RESID 109 (R): N 121.140 121.140 120.911 0.229 RESID 109 (R): HA 4.126 4.126 4.181 -0.055 RESID 109 (R): CA 55.361 55.361 55.664 -0.303 RESID 109 (R): H 7.642 7.642 7.578 0.064 RESID 110 (F): N 119.534 119.534 119.655 -0.121 RESID 110 (F): HA 4.950 4.950 4.848 0.102 RESID 110 (F): CA 55.415 55.415 56.730 -1.315 RESID 110 (F): H 7.644 7.644 8.108 -0.464 RESID 111 (H): N 116.408 116.408 121.384 -4.976 RESID 111 (H): HA 4.757 4.757 4.904 -0.146 RESID 111 (H): CB 32.022 32.022 33.527 -1.505 RESID 111 (H): H 6.789 6.789 8.254 -1.465 RESID 112 (K): N 119.836 119.836 122.143 -2.307 RESID 112 (K): HA 4.059 4.059 4.103 -0.044 RESID 112 (K): H 8.267 8.267 8.859 -0.592 RESID 113 (N): N 118.047 118.047 118.500 -0.453 RESID 113 (N): HA 4.737 4.737 4.565 0.172 RESID 113 (N): CB 38.295 38.295 38.085 0.210 RESID 113 (N): H 8.831 8.831 8.400 0.431 RESID 114 (M): N 119.081 119.081 119.293 -0.212 RESID 114 (M): HA 4.379 4.379 3.958 0.421 RESID 114 (M): CA 58.194 58.194 60.333 -2.139 RESID 114 (M): H 8.520 8.520 7.948 0.572 RESID 115 (I): N 125.193 125.193 119.341 5.852 RESID 115 (I): HA 3.651 3.651 3.953 -0.302 RESID 115 (I): CA 66.869 66.869 64.048 2.821 RESID 115 (I): CB 39.162 39.162 36.647 2.515 RESID 115 (I): H 7.737 7.737 7.677 0.060 RESID 116 (K): N 118.190 118.190 119.914 -1.724 RESID 116 (K): HA 4.150 4.150 3.980 0.170 RESID 116 (K): CA 59.379 59.379 60.120 -0.740 RESID 116 (K): CB 32.097 32.097 32.190 -0.093 RESID 116 (K): H 8.393 8.393 7.916 0.477 RESID 117 (S): N 117.471 117.471 116.856 0.615 RESID 117 (S): HA 4.096 4.096 4.219 -0.123 RESID 117 (S): CA 63.167 63.167 62.001 1.166 RESID 117 (S): CB 63.135 63.135 63.110 0.025 RESID 117 (S): H 8.138 8.138 8.595 -0.457 RESID 118 (F): N 121.885 121.885 121.134 0.751 RESID 118 (F): HA 4.408 4.408 4.235 0.173 RESID 118 (F): CA 61.176 61.176 61.498 -0.322 RESID 118 (F): CB 38.889 38.889 38.597 0.292 RESID 118 (F): H 8.168 8.168 8.205 -0.037 RESID 119 (Y): N 118.356 118.356 120.328 -1.972 RESID 119 (Y): HA 3.935 3.935 4.099 -0.164 RESID 119 (Y): CA 62.261 62.261 62.728 -0.467 RESID 119 (Y): CB 38.498 38.498 38.603 -0.105 RESID 119 (Y): H 8.693 8.693 8.134 0.559 RESID 120 (T): N 117.468 117.468 116.533 0.935 RESID 120 (T): HA 3.705 3.705 3.972 -0.267 RESID 120 (T): CA 67.393 67.393 67.606 -0.213 RESID 120 (T): CB 68.041 68.041 68.332 -0.291 RESID 120 (T): H 9.582 9.582 8.385 1.197 RESID 121 (A): N 124.210 124.210 124.254 -0.044 RESID 121 (A): HA 3.940 3.940 3.996 -0.056 RESID 121 (A): CA 56.508 56.508 55.563 0.945 RESID 121 (A): CB 17.325 17.325 18.053 -0.728 RESID 121 (A): H 8.444 8.444 7.888 0.556 RESID 122 (S): N 111.334 111.334 115.052 -3.718 RESID 122 (S): HA 4.009 4.009 4.177 -0.168 RESID 122 (S): CA 62.531 62.531 61.270 1.261 RESID 122 (S): CB 63.051 63.051 62.722 0.329 RESID 122 (S): H 7.724 7.724 7.807 -0.083 RESID 123 (L): N 122.307 122.307 123.769 -1.462 RESID 123 (L): HA 4.092 4.092 3.972 0.120 RESID 123 (L): CA 57.100 57.100 58.022 -0.922 RESID 123 (L): CB 41.615 41.615 41.784 -0.169 RESID 123 (L): H 7.507 7.507 7.806 -0.299 RESID 124 (L): N 117.851 117.851 120.024 -2.173 RESID 124 (L): HA 3.935 3.935 3.995 -0.060 RESID 124 (L): CA 56.967 56.967 58.346 -1.379 RESID 124 (L): CB 41.832 41.832 41.760 0.072 RESID 124 (L): H 8.457 8.457 8.125 0.332 RESID 125 (I): N 118.695 118.695 120.062 -1.367 RESID 125 (I): HA 3.718 3.718 3.509 0.209 RESID 125 (I): CA 65.097 65.097 65.522 -0.425 RESID 125 (I): CB 36.775 36.775 37.443 -0.668 RESID 125 (I): H 7.766 7.766 7.973 -0.207 RESID 126 (D): N 117.428 117.428 120.300 -2.872 RESID 126 (D): HA 4.128 4.128 4.424 -0.296 RESID 126 (D): CA 57.998 57.998 57.320 0.678 RESID 126 (D): CB 39.372 39.372 40.041 -0.669 RESID 126 (D): H 7.288 7.288 7.700 -0.412 RESID 127 (V): N 120.003 120.003 118.589 1.414 RESID 127 (V): HA 2.992 2.992 3.904 -0.912 RESID 127 (V): CA 65.615 65.615 65.837 -0.222 RESID 127 (V): CB 30.498 30.498 31.666 -1.168 RESID 127 (V): H 7.366 7.366 7.434 -0.068 RESID 128 (I): N 117.743 117.743 118.083 -0.340 RESID 128 (I): HA 3.956 3.956 4.100 -0.144 RESID 128 (I): CA 64.219 64.219 64.142 0.077 RESID 128 (I): CB 37.930 37.930 38.152 -0.222 RESID 128 (I): H 7.727 7.727 7.936 -0.209 RESID 129 (T): N 114.535 114.535 114.804 -0.269 RESID 129 (T): HA 4.638 4.638 4.147 0.491 RESID 129 (T): CA 64.808 64.808 65.975 -1.167 RESID 129 (T): CB 69.759 69.759 68.911 0.848 RESID 129 (T): H 7.873 7.873 8.357 -0.484 RESID 130 (V): N 118.351 118.351 118.321 0.030 RESID 130 (V): HA 4.014 4.014 3.706 0.308 RESID 130 (V): CA 64.220 64.220 65.254 -1.034 RESID 130 (V): CB 31.307 31.307 31.322 -0.015 RESID 130 (V): H 8.381 8.381 7.949 0.432 RESID 131 (F): N 117.227 117.227 120.910 -3.683 RESID 131 (F): HA 4.567 4.567 4.359 0.208 RESID 131 (F): CA 57.840 57.840 60.400 -2.560 RESID 131 (F): CB 39.029 39.029 39.274 -0.245 RESID 131 (F): H 7.638 7.638 7.862 -0.224 RESID 132 (G): N 106.811 106.811 105.221 1.590 RESID 132 (G): CA 43.921 43.921 44.724 -0.803 RESID 132 (G): H 7.433 7.433 8.013 -0.580 RESID 133 (E): N 119.340 119.340 120.364 -1.024 RESID 133 (E): HA 4.082 4.082 4.642 -0.560 RESID 133 (E): CA 56.504 56.504 55.020 1.484 RESID 133 (E): CB 30.184 30.184 30.798 -0.614 RESID 133 (E): H 8.278 8.278 8.181 0.097 RESID 134 (L): N 122.134 122.134 125.361 -3.227 RESID 134 (L): HA 4.405 4.405 4.536 -0.131 RESID 134 (L): CA 54.169 54.169 54.301 -0.132 RESID 134 (L): CB 43.997 43.997 42.459 1.538 RESID 134 (L): H 8.410 8.410 8.569 -0.159 RESID 135 (T): N 112.032 112.032 118.196 -6.164 RESID 135 (T): HA 4.220 4.220 4.469 -0.249 RESID 135 (T): CA 60.449 60.449 60.346 0.103 RESID 135 (T): CB 70.386 70.386 70.840 -0.454 RESID 135 (T): H 8.192 8.192 8.320 -0.128 RESID 136 (D): N 121.429 121.429 122.454 -1.025 RESID 136 (D): HA 4.191 4.191 4.315 -0.124 RESID 136 (D): CA 57.415 57.415 57.386 0.029 RESID 136 (D): CB 40.518 40.518 40.732 -0.214 RESID 136 (D): H 8.793 8.793 8.737 0.056 RESID 137 (E): N 117.727 117.727 118.412 -0.685 RESID 137 (E): HA 3.670 3.670 3.528 0.142 RESID 137 (E): CA 59.503 59.503 59.577 -0.074 RESID 137 (E): CB 29.175 29.175 28.901 0.274 RESID 137 (E): H 8.427 8.427 7.575 0.852 RESID 138 (N): N 118.528 118.528 116.535 1.993 RESID 138 (N): HA 4.488 4.488 4.356 0.132 RESID 138 (N): CA 55.536 55.536 55.700 -0.164 RESID 138 (N): CB 37.903 37.903 37.742 0.161 RESID 138 (N): H 7.504 7.504 8.096 -0.592 RESID 139 (V): N 122.269 122.269 120.582 1.687 RESID 139 (V): HA 3.383 3.383 3.573 -0.190 RESID 139 (V): CA 67.168 67.168 66.669 0.499 RESID 139 (V): CB 31.765 31.765 31.080 0.685 RESID 139 (V): H 8.249 8.249 7.730 0.519 RESID 140 (K): HA 3.947 3.947 3.839 0.108 RESID 140 (K): CA 59.691 59.691 60.032 -0.341 RESID 140 (K): CB 32.044 32.044 32.083 -0.039 RESID 140 (K): H 7.994 7.994 8.392 -0.398 RESID 141 (H): N 117.389 117.389 117.713 -0.324 RESID 141 (H): HA 4.296 4.296 4.254 0.042 RESID 141 (H): CA 57.657 57.657 58.374 -0.717 RESID 141 (H): CB 28.500 28.500 29.582 -1.083 RESID 141 (H): H 8.491 8.491 7.888 0.603 RESID 142 (R): HA 3.728 3.728 3.836 -0.108 RESID 142 (R): CA 61.356 61.356 60.126 1.230 RESID 142 (R): H 8.529 8.529 8.323 0.206 RESID 143 (K): N 117.710 117.710 118.266 -0.556 RESID 143 (K): HA 4.050 4.050 3.363 0.687 RESID 143 (K): CA 59.368 59.368 58.732 0.636 RESID 143 (K): CB 32.794 32.794 31.301 1.493 RESID 143 (K): H 7.664 7.664 7.513 0.151 RESID 144 (Y): HA 4.275 4.275 3.977 0.298 RESID 144 (Y): CA 62.445 62.445 61.184 1.261 RESID 144 (Y): CB 39.542 39.542 38.444 1.098 RESID 144 (Y): H 8.269 8.269 8.167 0.102 RESID 145 (A): N 118.744 118.744 121.540 -2.796 RESID 145 (A): HA 3.667 3.667 3.653 0.014 RESID 145 (A): CA 54.777 54.777 55.160 -0.383 RESID 145 (A): CB 18.761 18.761 18.288 0.472 RESID 145 (A): H 8.825 8.825 8.913 -0.088 RESID 146 (R): N 116.092 116.092 118.782 -2.690 RESID 146 (R): HA 3.865 3.865 4.030 -0.165 RESID 146 (R): CA 59.666 59.666 59.471 0.195 RESID 146 (R): CB 30.400 30.400 29.741 0.659 RESID 146 (R): H 8.024 8.024 7.952 0.072 RESID 147 (W): N 119.666 119.666 119.341 0.325 RESID 147 (W): HA 4.224 4.224 4.450 -0.226 RESID 147 (W): CA 60.996 60.996 58.315 2.681 RESID 147 (W): CB 28.593 28.593 28.249 0.344 RESID 147 (W): H 8.014 8.014 7.882 0.132 RESID 148 (K): N 118.775 118.775 119.084 -0.309 RESID 148 (K): HA 3.212 3.212 3.776 -0.564 RESID 148 (K): CA 58.399 58.399 59.049 -0.650 RESID 148 (K): CB 30.846 30.846 31.162 -0.316 RESID 148 (K): H 8.619 8.619 8.128 0.491 RESID 149 (A): HA 3.889 3.889 4.116 -0.227 RESID 149 (A): CA 55.906 55.906 55.502 0.404 RESID 149 (A): CB 18.443 18.443 18.337 0.106 RESID 149 (A): H 7.813 7.813 8.334 -0.521 RESID 150 (T): N 112.174 112.174 116.612 -4.438 RESID 150 (T): HA 3.721 3.721 4.077 -0.356 RESID 150 (T): CA 66.282 66.282 67.934 -1.652 RESID 150 (T): CB 68.853 68.853 69.021 -0.168 RESID 150 (T): H 7.232 7.232 7.828 -0.596 RESID 151 (Y): N 123.353 123.353 123.414 -0.061 RESID 151 (Y): HA 4.005 4.005 4.087 -0.082 RESID 151 (Y): CA 60.334 60.334 62.183 -1.849 RESID 151 (Y): CB 38.246 38.246 38.212 0.034 RESID 151 (Y): H 8.513 8.513 8.700 -0.187 RESID 152 (I): N 119.933 119.933 118.852 1.081 RESID 152 (I): HA 2.789 2.789 3.278 -0.489 RESID 152 (I): CA 65.885 65.885 66.034 -0.149 RESID 152 (I): CB 38.194 38.194 37.692 0.502 RESID 152 (I): H 8.860 8.860 8.614 0.246 RESID 153 (H): N 117.221 117.221 119.493 -2.272 RESID 153 (H): HA 3.957 3.957 4.099 -0.142 RESID 153 (H): CA 60.290 60.290 60.784 -0.494 RESID 153 (H): CB 30.363 30.363 29.882 0.481 RESID 153 (H): H 7.757 7.757 7.964 -0.207 RESID 154 (N): N 117.429 117.429 117.919 -0.490 RESID 154 (N): HA 4.124 4.124 4.325 -0.201 RESID 154 (N): CA 55.977 55.977 55.861 0.116 RESID 154 (N): CB 37.579 37.579 38.480 -0.901 RESID 154 (N): H 8.355 8.355 8.495 -0.140 RESID 155 (C): N 118.306 118.306 118.832 -0.526 RESID 155 (C): HA 3.881 3.881 3.834 0.047 RESID 155 (C): CA 64.039 64.039 63.662 0.377 RESID 155 (C): CB 26.124 26.124 26.217 -0.093 RESID 155 (C): H 8.020 8.020 8.087 -0.067 RESID 156 (L): N 118.448 118.448 120.404 -1.956 RESID 156 (L): HA 3.944 3.944 3.771 0.173 RESID 156 (L): CA 57.844 57.844 57.634 0.210 RESID 156 (L): CB 40.196 40.196 41.582 -1.386 RESID 156 (L): H 8.139 8.139 8.201 -0.062 RESID 157 (K): N 120.180 120.180 119.659 0.521 RESID 157 (K): HA 3.896 3.896 3.865 0.031 RESID 157 (K): CA 58.474 58.474 58.613 -0.139 RESID 157 (K): CB 31.852 31.852 32.136 -0.284 RESID 157 (K): H 7.912 7.912 7.549 0.363 RESID 158 (N): N 115.220 115.220 114.556 0.664 RESID 158 (N): HA 4.730 4.730 4.660 0.070 RESID 158 (N): CB 39.411 39.411 38.778 0.633 RESID 158 (N): H 7.422 7.422 7.867 -0.445 RESID 159 (G): N 108.815 108.815 107.506 1.309 RESID 159 (G): CA 46.296 46.296 45.317 0.979 RESID 159 (G): H 7.752 7.752 7.674 0.078 RESID 160 (E): N 119.601 119.601 120.242 -0.641 RESID 160 (E): HA 4.421 4.421 4.336 0.085 RESID 160 (E): CA 54.102 54.102 55.714 -1.612 RESID 160 (E): CB 31.969 31.969 30.796 1.173 RESID 160 (E): H 8.174 8.174 8.070 0.104 RESID 161 (T): N 120.600 120.600 120.966 -0.366 RESID 161 (T): HA 4.341 4.341 4.341 0.000 RESID 161 (T): CB 69.624 69.624 69.264 0.359 RESID 161 (T): H 8.714 8.714 8.253 0.461 RESID 162 (P): HA 4.277 4.277 4.256 0.021 RESID 162 (P): CA 61.790 61.790 62.936 -1.146 RESID 162 (P): CB 31.178 31.178 32.063 -0.885 N HA C CA CB H RESID 3 (A): -0.872 -0.561 ----- 0.073 -1.618 -0.020 RESID 4 (L): -1.152 -0.140 ----- -0.390 -0.306 -0.250 RESID 5 (A): 3.884 -0.052 ----- -0.203 -0.681 0.580 RESID 6 (P): ----- -0.162 ----- -0.049 0.042 ----- RESID 7 (L): -0.804 -0.290 ----- 1.213 0.311 0.125 RESID 8 (P): ----- 0.179 ----- ----- ----- ----- RESID 9 (P): ----- -0.074 ----- -0.429 -0.489 ----- RESID 10 (L): 0.354 -0.517 ----- -0.761 0.690 -0.227 RESID 11 (P): ----- -0.215 ----- -0.334 -0.043 ----- RESID 12 (A): 2.081 -0.078 ----- 0.472 -0.991 0.357 RESID 13 (Q): -2.843 0.126 ----- 0.490 -0.152 1.232 RESID 14 (F): 2.276 0.186 ----- -4.365 -0.885 0.647 RESID 15 (K): 0.466 -0.192 ----- 1.066 -0.274 0.023 RESID 16 (S): -2.880 0.016 ----- -0.020 -0.195 0.007 RESID 17 (I): -0.051 0.873 ----- -0.037 1.090 0.375 RESID 18 (Q): -0.654 -0.171 ----- 0.119 0.058 -0.591 RESID 19 (H): 0.923 0.168 ----- -1.177 0.878 0.758 RESID 20 (H): 5.270 -0.363 ----- 1.652 0.256 0.197 RESID 21 (L): 1.769 -0.076 ----- -0.972 0.337 0.048 RESID 22 (R): 1.392 0.259 ----- -0.407 -0.303 -0.053 RESID 23 (T): -0.063 0.184 ----- 0.020 -0.385 -0.063 RESID 24 (A): 1.125 -0.166 ----- 1.437 0.826 0.077 RESID 25 (Q): -1.590 0.140 ----- -0.765 0.006 -0.381 RESID 26 (E): -0.431 -0.086 ----- -0.103 -0.288 0.797 RESID 27 (H): -3.264 -0.074 ----- 0.190 -0.758 -0.841 RESID 28 (D): 4.034 -0.153 ----- 1.301 -0.281 -1.079 RESID 29 (K): -2.487 0.003 ----- -1.078 -0.192 0.551 RESID 30 (R): -2.879 -0.024 ----- -0.620 0.938 0.190 RESID 31 (D): -4.987 -0.358 ----- -0.160 -2.206 0.407 RESID 32 (P): ----- 0.160 ----- -1.694 0.880 ----- RESID 33 (V): 0.636 -0.224 ----- 0.211 0.119 -0.487 RESID 34 (V): 0.435 -0.099 ----- 0.310 1.854 -0.645 RESID 35 (A): -1.185 -0.125 ----- 0.630 0.855 0.116 RESID 36 (Y): -2.637 -0.098 ----- -0.736 -0.176 0.108 RESID 37 (Y): -0.353 -0.207 ----- 1.517 -0.490 0.192 RESID 38 (C): -1.757 0.254 ----- 0.526 1.314 -0.109 RESID 39 (R): -2.861 -0.289 ----- 1.201 ----- -1.472 RESID 40 (L): 1.612 -0.127 ----- 0.737 0.871 0.652 RESID 41 (Y): -1.925 -0.645 ----- 0.160 0.822 0.513 RESID 42 (A): 2.078 -0.314 ----- 0.148 0.018 0.187 RESID 43 (M): -0.374 -0.106 ----- -1.169 ----- 0.448 RESID 44 (Q): -1.578 -0.094 ----- -0.137 -0.486 0.508 RESID 45 (T): 2.092 -0.362 ----- 1.005 -0.738 0.544 RESID 46 (G): 0.778 ----- ----- -0.625 ----- 0.287 RESID 47 (M): -1.064 -0.351 ----- 0.035 0.205 0.131 RESID 48 (K): -3.973 -0.098 ----- -0.962 -0.214 -0.626 RESID 49 (I): 2.336 -0.095 ----- 0.989 0.518 -0.325 RESID 50 (D): -0.473 -0.409 ----- 2.258 -1.969 0.226 RESID 51 (S): 2.442 0.041 ----- -2.277 0.266 -0.109 RESID 52 (K): 0.273 -0.182 ----- ----- 2.229 0.565 RESID 53 (T): 1.435 -0.511 ----- 3.356 -1.268 1.236 RESID 54 (P): ----- -0.062 ----- 1.134 -0.283 ----- RESID 55 (E): -2.065 -0.179 ----- 0.807 -0.678 0.943 RESID 56 (C): 0.305 -0.491 ----- -0.234 -0.363 -1.226 RESID 57 (R): -1.594 0.009 ----- -0.012 ----- -0.851 RESID 58 (K): 0.709 0.027 ----- -0.378 -0.103 0.681 RESID 59 (F): -0.307 -0.434 ----- 1.659 0.496 -0.358 RESID 60 (L): -2.613 0.181 ----- -0.095 -0.412 -0.107 RESID 61 (S): -0.709 0.106 ----- 0.002 0.262 -0.377 RESID 62 (K): -1.833 0.182 ----- -2.036 -1.393 -0.298 RESID 63 (L): 1.351 0.044 ----- 0.064 -0.327 0.436 RESID 64 (M): 3.245 0.092 ----- 1.490 0.189 0.465 RESID 65 (D): -1.080 0.024 ----- -0.005 -0.282 -0.029 RESID 66 (Q): 0.094 0.121 ----- ----- -0.534 -0.078 RESID 67 (L): -0.189 0.032 ----- 0.624 ----- 0.722 RESID 68 (E): -1.122 0.020 ----- 0.250 0.295 0.634 RESID 69 (A): -0.266 0.059 ----- -0.255 0.033 -0.434 RESID 70 (L): 1.119 0.142 ----- -0.289 0.967 0.672 RESID 71 (K): ----- -0.387 ----- ----- -0.193 0.835 RESID 72 (K): -0.797 0.028 ----- -0.090 ----- -0.375 RESID 73 (Q): 1.227 -0.023 ----- -0.224 0.372 -0.171 RESID 74 (L): 1.706 0.157 ----- -0.907 -0.177 0.165 RESID 75 (G): -0.583 ----- ----- 1.971 ----- -0.913 RESID 76 (D): -4.262 -0.318 ----- 0.020 -1.431 -0.108 RESID 77 (N): 0.914 -0.298 ----- 2.352 0.064 -0.472 RESID 78 (E): 8.081 0.295 ----- -1.435 0.052 0.470 RESID 79 (A): -3.677 -0.147 ----- -1.602 0.596 0.101 RESID 80 (I): 1.225 0.203 ----- -2.669 0.056 0.027 RESID 81 (T): 2.379 -0.273 ----- 1.733 -1.903 -0.026 RESID 82 (Q): -0.611 0.059 ----- ----- -2.436 0.406 RESID 83 (E): 0.305 -0.301 ----- 1.522 -0.107 0.019 RESID 84 (I): 1.270 -0.088 ----- -0.196 0.473 0.536 RESID 85 (V): 2.914 0.028 ----- -0.798 0.206 -0.655 RESID 86 (G): 2.318 ----- ----- 1.526 ----- 0.012 RESID 87 (C): 1.783 -0.281 ----- 0.382 -0.864 0.270 RESID 88 (A): -4.366 0.173 ----- 0.278 -0.330 -0.461 RESID 89 (H): -1.034 -0.037 ----- -0.641 0.463 0.198 RESID 90 (L): 0.965 0.110 ----- -0.233 -0.068 0.315 RESID 91 (E): -0.292 0.000 ----- 0.188 0.476 0.865 RESID 92 (N): -1.018 -0.034 ----- 0.090 -0.218 0.516 RESID 93 (Y): 1.383 0.404 ----- -1.270 0.739 -0.271 RESID 94 (A): -1.338 -0.290 ----- -0.039 -0.560 0.358 RESID 95 (L): ----- 0.122 ----- ----- 0.122 0.471 RESID 96 (K): 0.154 -0.004 ----- 0.383 -0.049 -0.021 RESID 97 (M): 0.920 -0.006 ----- -0.127 0.253 -0.328 RESID 98 (F): -0.852 -0.290 ----- 0.166 0.966 -0.145 RESID 99 (L): -0.815 0.118 ----- -0.518 -0.305 0.473 RESID 100 (Y): -0.673 0.176 ----- -0.591 -0.613 -0.174 RESID 101 (A): 2.518 -0.616 ----- 0.177 -1.404 -0.260 RESID 102 (D): -1.576 0.052 ----- -0.453 2.173 0.856 RESID 103 (N): -1.415 -0.056 ----- 0.600 -0.178 -0.368 RESID 104 (E): 0.715 -0.278 ----- 0.445 ----- -0.014 RESID 105 (D): 1.223 -0.505 ----- 1.069 2.510 0.633 RESID 106 (R): -3.671 -0.377 ----- 1.089 0.751 0.353 RESID 107 (A): -1.256 0.018 ----- -0.985 -0.184 -0.327 RESID 108 (G): 3.250 ----- ----- 0.612 ----- 0.338 RESID 109 (R): 0.229 -0.055 ----- -0.303 ----- 0.064 RESID 110 (F): -0.121 0.102 ----- -1.315 ----- -0.464 RESID 111 (H): -4.976 -0.146 ----- ----- -1.505 -1.465 RESID 112 (K): -2.307 -0.044 ----- ----- ----- -0.592 RESID 113 (N): -0.453 0.172 ----- ----- 0.210 0.431 RESID 114 (M): -0.212 0.421 ----- -2.139 ----- 0.572 RESID 115 (I): 5.852 -0.302 ----- 2.821 2.515 0.060 RESID 116 (K): -1.724 0.170 ----- -0.740 -0.093 0.477 RESID 117 (S): 0.615 -0.123 ----- 1.166 0.025 -0.457 RESID 118 (F): 0.751 0.173 ----- -0.322 0.292 -0.037 RESID 119 (Y): -1.972 -0.164 ----- -0.467 -0.105 0.559 RESID 120 (T): 0.935 -0.267 ----- -0.213 -0.291 1.197 RESID 121 (A): -0.044 -0.056 ----- 0.945 -0.728 0.556 RESID 122 (S): -3.718 -0.168 ----- 1.261 0.329 -0.083 RESID 123 (L): -1.462 0.120 ----- -0.922 -0.169 -0.299 RESID 124 (L): -2.173 -0.060 ----- -1.379 0.072 0.332 RESID 125 (I): -1.367 0.209 ----- -0.425 -0.668 -0.207 RESID 126 (D): -2.872 -0.296 ----- 0.678 -0.669 -0.412 RESID 127 (V): 1.414 -0.912 ----- -0.222 -1.168 -0.068 RESID 128 (I): -0.340 -0.144 ----- 0.077 -0.222 -0.209 RESID 129 (T): -0.269 0.491 ----- -1.167 0.848 -0.484 RESID 130 (V): 0.030 0.308 ----- -1.034 -0.015 0.432 RESID 131 (F): -3.683 0.208 ----- -2.560 -0.245 -0.224 RESID 132 (G): 1.590 ----- ----- -0.803 ----- -0.580 RESID 133 (E): -1.024 -0.560 ----- 1.484 -0.614 0.097 RESID 134 (L): -3.227 -0.131 ----- -0.132 1.538 -0.159 RESID 135 (T): -6.164 -0.249 ----- 0.103 -0.454 -0.128 RESID 136 (D): -1.025 -0.124 ----- 0.029 -0.214 0.056 RESID 137 (E): -0.685 0.142 ----- -0.074 0.274 0.852 RESID 138 (N): 1.993 0.132 ----- -0.164 0.161 -0.592 RESID 139 (V): 1.687 -0.190 ----- 0.499 0.685 0.519 RESID 140 (K): ----- 0.108 ----- -0.341 -0.039 -0.398 RESID 141 (H): -0.324 0.042 ----- -0.717 -1.083 0.603 RESID 142 (R): ----- -0.108 ----- 1.230 ----- 0.206 RESID 143 (K): -0.556 0.687 ----- 0.636 1.493 0.151 RESID 144 (Y): ----- 0.298 ----- 1.261 1.098 0.102 RESID 145 (A): -2.796 0.014 ----- -0.383 0.472 -0.088 RESID 146 (R): -2.690 -0.165 ----- 0.195 0.659 0.072 RESID 147 (W): 0.325 -0.226 ----- 2.681 0.344 0.132 RESID 148 (K): -0.309 -0.564 ----- -0.650 -0.316 0.491 RESID 149 (A): ----- -0.227 ----- 0.404 0.106 -0.521 RESID 150 (T): -4.438 -0.356 ----- -1.652 -0.168 -0.596 RESID 151 (Y): -0.061 -0.082 ----- -1.849 0.034 -0.187 RESID 152 (I): 1.081 -0.489 ----- -0.149 0.502 0.246 RESID 153 (H): -2.272 -0.142 ----- -0.494 0.481 -0.207 RESID 154 (N): -0.490 -0.201 ----- 0.116 -0.901 -0.140 RESID 155 (C): -0.526 0.047 ----- 0.377 -0.093 -0.067 RESID 156 (L): -1.956 0.173 ----- 0.210 -1.386 -0.062 RESID 157 (K): 0.521 0.031 ----- -0.139 -0.284 0.363 RESID 158 (N): 0.664 0.070 ----- ----- 0.633 -0.445 RESID 159 (G): 1.309 ----- ----- 0.979 ----- 0.078 RESID 160 (E): -0.641 0.085 ----- -1.612 1.173 0.104 RESID 161 (T): -0.366 0.000 ----- ----- 0.359 0.461 RESID 162 (P): ----- 0.021 ----- -1.146 -0.885 ----- DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 148 Average Difference: 0.270 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 167 Average Difference: 0.063 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 150 Average Difference: 0.001 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 143 Average Difference: 0.017 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 154 Average Difference: -0.058 +/- 0.490 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 125.383 0.511 RESID 2 (A): HA 4.192 4.192 4.502 -0.310 RESID 2 (A): CA 52.096 52.096 52.758 -0.662 RESID 2 (A): CB 19.072 19.072 18.331 0.741 RESID 2 (A): H 8.413 8.413 8.180 0.233 RESID 3 (A): N 123.543 123.543 126.163 -2.620 RESID 3 (A): HA 4.226 4.226 4.513 -0.287 RESID 3 (A): CA 51.943 51.943 51.926 0.017 RESID 3 (A): CB 18.992 18.992 20.879 -1.887 RESID 3 (A): H 8.233 8.233 8.231 0.002 RESID 4 (L): N 121.641 121.641 122.768 -1.127 RESID 4 (L): HA 4.284 4.284 4.426 -0.142 RESID 4 (L): CA 53.885 53.885 54.213 -0.328 RESID 4 (L): CB 42.307 42.307 42.279 0.028 RESID 4 (L): H 8.114 8.114 8.426 -0.312 RESID 5 (A): N 128.329 128.329 125.816 2.513 RESID 5 (A): HA 4.453 4.453 4.551 -0.098 RESID 5 (A): CA 50.164 50.164 50.255 -0.091 RESID 5 (A): CB 17.687 17.687 18.332 -0.645 RESID 5 (A): H 8.623 8.623 8.282 0.341 RESID 6 (P): HA 4.274 4.274 4.425 -0.151 RESID 6 (P): CA 62.403 62.403 62.768 -0.365 RESID 6 (P): CB 32.105 32.105 31.997 0.108 RESID 7 (L): N 122.228 122.228 122.046 0.182 RESID 7 (L): HA 4.324 4.324 4.526 -0.202 RESID 7 (L): CA 52.914 52.914 51.154 1.760 RESID 7 (L): CB 40.952 40.952 40.974 -0.022 RESID 7 (L): H 8.264 8.264 8.049 0.215 RESID 8 (P): HA 4.745 4.745 4.679 0.066 RESID 9 (P): HA 4.200 4.200 4.286 -0.086 RESID 9 (P): CA 62.648 62.648 63.449 -0.801 RESID 9 (P): CB 31.646 31.646 32.078 -0.432 RESID 10 (L): N 125.824 125.824 126.115 -0.291 RESID 10 (L): HA 3.742 3.742 4.347 -0.605 RESID 10 (L): CA 53.064 53.064 53.897 -0.833 RESID 10 (L): CB 42.980 42.980 42.267 0.714 RESID 10 (L): H 8.172 8.172 8.383 -0.211 RESID 11 (P): HA 4.175 4.175 4.372 -0.197 RESID 11 (P): CA 62.124 62.124 62.638 -0.514 RESID 11 (P): CB 32.442 32.442 31.986 0.456 RESID 12 (A): N 128.292 128.292 123.569 4.723 RESID 12 (A): HA 3.920 3.920 4.012 -0.092 RESID 12 (A): CA 55.057 55.057 54.499 0.558 RESID 12 (A): CB 17.918 17.918 19.034 -1.116 RESID 12 (A): H 8.851 8.851 8.724 0.127 RESID 13 (Q): N 115.075 115.075 115.630 -0.555 RESID 13 (Q): HA 4.024 4.024 4.148 -0.124 RESID 13 (Q): CA 58.436 58.436 57.756 0.680 RESID 13 (Q): CB 28.058 28.058 28.369 -0.311 RESID 13 (Q): H 9.448 9.448 8.512 0.936 RESID 14 (F): N 116.832 116.832 117.490 -0.658 RESID 14 (F): HA 4.865 4.865 4.568 0.297 RESID 14 (F): CA 52.224 52.224 56.024 -3.800 RESID 14 (F): CB 36.841 36.841 37.936 -1.095 RESID 14 (F): H 7.970 7.970 7.480 0.490 RESID 15 (K): N 120.886 120.886 122.059 -1.173 RESID 15 (K): HA 3.852 3.852 3.987 -0.135 RESID 15 (K): CA 60.248 60.248 60.180 0.068 RESID 15 (K): CB 32.137 32.137 32.195 -0.058 RESID 15 (K): H 7.358 7.358 7.661 -0.303 RESID 16 (S): N 111.755 111.755 114.174 -2.419 RESID 16 (S): HA 4.321 4.321 4.238 0.083 RESID 16 (S): CA 61.099 61.099 61.036 0.063 RESID 16 (S): CB 62.700 62.700 63.378 -0.678 RESID 16 (S): H 8.733 8.733 8.324 0.409 RESID 17 (I): N 113.676 113.676 115.690 -2.014 RESID 17 (I): HA 6.002 6.002 4.919 1.083 RESID 17 (I): CA 60.675 60.675 60.064 0.611 RESID 17 (I): CB 37.907 37.907 36.684 1.223 RESID 17 (I): H 7.692 7.692 7.389 0.303 RESID 18 (Q): N 122.213 122.213 122.410 -0.197 RESID 18 (Q): HA 3.875 3.875 3.942 -0.067 RESID 18 (Q): CA 59.886 59.886 59.990 -0.104 RESID 18 (Q): CB 29.027 29.027 28.861 0.166 RESID 18 (Q): H 7.810 7.810 8.229 -0.419 RESID 19 (H): N 118.333 118.333 117.078 1.255 RESID 19 (H): HA 4.547 4.547 4.415 0.132 RESID 19 (H): CA 58.358 58.358 59.786 -1.428 RESID 19 (H): CB 30.164 30.164 29.959 0.205 RESID 19 (H): H 9.436 9.436 8.628 0.808 RESID 20 (H): N 124.401 124.401 119.080 5.321 RESID 20 (H): HA 3.958 3.958 4.276 -0.318 RESID 20 (H): CA 62.329 62.329 60.522 1.807 RESID 20 (H): CB 30.170 30.170 29.677 0.493 RESID 20 (H): H 8.456 8.456 8.376 0.080 RESID 21 (L): N 118.826 118.826 117.085 1.741 RESID 21 (L): HA 4.096 4.096 4.271 -0.175 RESID 21 (L): CA 57.730 57.730 58.753 -1.023 RESID 21 (L): CB 41.415 41.415 41.217 0.198 RESID 21 (L): H 8.028 8.028 8.017 0.011 RESID 22 (R): N 121.674 121.674 119.951 1.723 RESID 22 (R): HA 4.227 4.227 4.019 0.208 RESID 22 (R): CA 59.535 59.535 59.798 -0.264 RESID 22 (R): CB 29.809 29.809 30.080 -0.271 RESID 22 (R): H 8.103 8.103 8.132 -0.029 RESID 23 (T): N 116.419 116.419 116.042 0.377 RESID 23 (T): HA 4.113 4.113 4.129 -0.016 RESID 23 (T): CA 67.072 67.072 66.812 0.260 RESID 23 (T): CB 68.245 68.245 68.621 -0.376 RESID 23 (T): H 8.208 8.208 8.459 -0.251 RESID 24 (A): N 125.741 125.741 124.965 0.776 RESID 24 (A): HA 3.928 3.928 4.070 -0.142 RESID 24 (A): CA 56.675 56.675 55.395 1.280 RESID 24 (A): CB 19.011 19.011 18.179 0.832 RESID 24 (A): H 8.149 8.149 7.935 0.214 RESID 25 (Q): N 115.916 115.916 117.481 -1.565 RESID 25 (Q): HA 4.375 4.375 4.025 0.350 RESID 25 (Q): CA 58.060 58.060 58.911 -0.851 RESID 25 (Q): CB 28.423 28.423 28.319 0.104 RESID 25 (Q): H 7.785 7.785 8.308 -0.523 RESID 26 (E): N 117.821 117.821 118.892 -1.071 RESID 26 (E): HA 4.089 4.089 4.149 -0.060 RESID 26 (E): CA 58.165 58.165 58.616 -0.451 RESID 26 (E): CB 29.323 29.323 29.596 -0.273 RESID 26 (E): H 8.457 8.457 7.921 0.536 RESID 27 (H): N 115.762 115.762 119.655 -3.893 RESID 27 (H): HA 4.380 4.380 4.379 0.001 RESID 27 (H): CA 59.076 59.076 59.972 -0.896 RESID 27 (H): CB 29.049 29.049 29.712 -0.663 RESID 27 (H): H 7.962 7.962 8.664 -0.702 RESID 28 (D): N 123.640 123.640 120.211 3.429 RESID 28 (D): HA 4.332 4.332 4.481 -0.149 RESID 28 (D): CA 58.935 58.935 57.105 1.830 RESID 28 (D): CB 40.355 40.355 40.365 -0.010 RESID 28 (D): H 7.593 7.593 8.865 -1.272 RESID 29 (K): N 113.398 113.398 116.859 -3.461 RESID 29 (K): HA 4.395 4.395 4.270 0.125 RESID 29 (K): CA 56.654 56.654 57.753 -1.099 RESID 29 (K): CB 32.708 32.708 33.373 -0.665 RESID 29 (K): H 8.013 8.013 7.482 0.531 RESID 30 (R): N 117.542 117.542 117.978 -0.436 RESID 30 (R): HA 4.244 4.244 4.393 -0.149 RESID 30 (R): CA 57.994 57.994 57.358 0.636 RESID 30 (R): CB 32.658 32.658 32.490 0.168 RESID 30 (R): H 7.873 7.873 8.055 -0.182 RESID 31 (D): N 112.265 112.265 118.857 -6.592 RESID 31 (D): HA 4.866 4.866 5.212 -0.346 RESID 31 (D): CA 52.200 52.200 51.193 1.007 RESID 31 (D): CB 40.932 40.932 41.896 -0.964 RESID 31 (D): H 8.808 8.808 8.424 0.384 RESID 32 (P): HA 4.411 4.411 4.296 0.115 RESID 32 (P): CA 63.963 63.963 64.952 -0.989 RESID 32 (P): CB 32.908 32.908 32.298 0.610 RESID 33 (V): N 117.414 117.414 116.987 0.427 RESID 33 (V): HA 3.480 3.480 3.696 -0.216 RESID 33 (V): CA 66.518 66.518 66.758 -0.240 RESID 33 (V): CB 31.120 31.120 30.992 0.128 RESID 33 (V): H 7.656 7.656 7.693 -0.037 RESID 34 (V): N 120.456 120.456 120.035 0.421 RESID 34 (V): HA 3.561 3.561 3.596 -0.035 RESID 34 (V): CA 66.828 66.828 66.823 0.005 RESID 34 (V): CB 32.442 32.442 31.104 1.338 RESID 34 (V): H 7.234 7.234 7.753 -0.519 RESID 35 (A): N 121.869 121.869 122.996 -1.127 RESID 35 (A): HA 3.909 3.909 3.999 -0.090 RESID 35 (A): CA 56.024 56.024 55.383 0.640 RESID 35 (A): CB 19.264 19.264 18.302 0.962 RESID 35 (A): H 8.096 8.096 7.853 0.243 RESID 36 (Y): N 117.995 117.995 120.137 -2.142 RESID 36 (Y): HA 3.826 3.826 3.968 -0.142 RESID 36 (Y): CA 62.044 62.044 62.539 -0.495 RESID 36 (Y): CB 38.136 38.136 38.377 -0.241 RESID 36 (Y): H 8.271 8.271 8.322 -0.051 RESID 37 (Y): N 116.773 116.773 117.573 -0.800 RESID 37 (Y): HA 4.046 4.046 4.127 -0.081 RESID 37 (Y): CA 63.831 63.831 62.429 1.402 RESID 37 (Y): CB 37.749 37.749 38.134 -0.385 RESID 37 (Y): H 8.213 8.213 8.016 0.197 RESID 38 (C): N 116.194 116.194 118.135 -1.941 RESID 38 (C): HA 4.370 4.370 4.130 0.240 RESID 38 (C): CA 64.389 64.389 62.919 1.470 RESID 38 (C): CB 27.945 27.945 26.079 1.866 RESID 38 (C): H 8.695 8.695 8.716 -0.021 RESID 39 (R): N 117.023 117.023 120.233 -3.210 RESID 39 (R): HA 3.804 3.804 4.036 -0.232 RESID 39 (R): CA 60.198 60.198 59.572 0.626 RESID 39 (R): H 7.005 7.005 8.402 -1.397 RESID 40 (L): N 123.317 123.317 121.515 1.802 RESID 40 (L): HA 3.813 3.813 3.899 -0.086 RESID 40 (L): CA 58.181 58.181 57.476 0.705 RESID 40 (L): CB 42.085 42.085 41.365 0.720 RESID 40 (L): H 8.326 8.326 7.583 0.743 RESID 41 (Y): N 118.320 118.320 119.847 -1.527 RESID 41 (Y): HA 3.732 3.732 3.912 -0.180 RESID 41 (Y): CA 61.418 61.418 61.727 -0.309 RESID 41 (Y): CB 38.953 38.953 38.235 0.718 RESID 41 (Y): H 8.533 8.533 7.868 0.665 RESID 42 (A): N 123.644 123.644 122.156 1.488 RESID 42 (A): HA 3.482 3.482 3.702 -0.220 RESID 42 (A): CA 55.157 55.157 55.244 -0.087 RESID 42 (A): CB 18.413 18.413 18.348 0.065 RESID 42 (A): H 7.962 7.962 8.133 -0.171 RESID 43 (M): N 117.932 117.932 117.942 -0.010 RESID 43 (M): HA 3.696 3.696 3.820 -0.124 RESID 43 (M): CA 58.675 58.675 59.862 -1.187 RESID 43 (M): H 8.433 8.433 7.853 0.580 RESID 44 (Q): N 116.738 116.738 119.390 -2.652 RESID 44 (Q): HA 3.773 3.773 3.831 -0.058 RESID 44 (Q): CA 58.924 58.924 58.992 -0.068 RESID 44 (Q): CB 27.921 27.921 28.595 -0.674 RESID 44 (Q): H 8.307 8.307 7.984 0.323 RESID 45 (T): N 116.249 116.249 115.593 0.656 RESID 45 (T): HA 3.479 3.479 3.758 -0.279 RESID 45 (T): CA 66.529 66.529 66.384 0.145 RESID 45 (T): CB 67.635 67.635 67.924 -0.289 RESID 45 (T): H 7.954 7.954 7.901 0.053 RESID 46 (G): N 110.016 110.016 109.482 0.534 RESID 46 (G): CA 46.653 46.653 46.658 -0.005 RESID 46 (G): H 8.429 8.429 8.252 0.177 RESID 47 (M): N 118.040 118.040 119.355 -1.315 RESID 47 (M): HA 3.876 3.876 4.617 -0.741 RESID 47 (M): CA 58.136 58.136 58.121 0.015 RESID 47 (M): CB 32.445 32.445 32.213 0.232 RESID 47 (M): H 8.160 8.160 8.567 -0.407 RESID 48 (K): N 116.712 116.712 120.572 -3.860 RESID 48 (K): HA 4.012 4.012 4.012 0.000 RESID 48 (K): CA 57.945 57.945 59.180 -1.235 RESID 48 (K): CB 32.533 32.533 32.046 0.487 RESID 48 (K): H 6.958 6.958 7.375 -0.417 RESID 49 (I): N 120.903 120.903 117.391 3.512 RESID 49 (I): HA 3.718 3.718 3.835 -0.117 RESID 49 (I): CA 64.863 64.863 64.008 0.855 RESID 49 (I): CB 39.087 39.087 38.682 0.405 RESID 49 (I): H 7.609 7.609 7.528 0.081 RESID 50 (D): N 115.959 115.959 117.787 -1.828 RESID 50 (D): HA 4.488 4.488 4.829 -0.341 RESID 50 (D): CA 55.393 55.393 53.087 2.305 RESID 50 (D): CB 40.952 40.952 41.327 -0.375 RESID 50 (D): H 8.214 8.214 7.853 0.361 RESID 51 (S): N 115.917 115.917 120.038 -4.121 RESID 51 (S): HA 4.566 4.566 4.290 0.276 RESID 51 (S): CA 56.544 56.544 60.842 -4.298 RESID 51 (S): CB 64.126 64.126 63.526 0.600 RESID 51 (S): H 8.438 8.438 8.687 -0.249 RESID 52 (K): N 122.213 122.213 121.322 0.891 RESID 52 (K): HA 4.438 4.438 4.432 0.006 RESID 52 (K): CB 35.344 35.344 32.753 2.591 RESID 52 (K): H 8.937 8.937 8.250 0.687 RESID 53 (T): N 122.291 122.291 121.108 1.183 RESID 53 (T): HA 4.273 4.273 4.770 -0.497 RESID 53 (T): CA 61.837 61.837 58.652 3.185 RESID 53 (T): CB 68.067 68.067 69.399 -1.332 RESID 53 (T): H 9.437 9.437 8.316 1.121 RESID 54 (P): HA 4.050 4.050 4.131 -0.081 RESID 54 (P): CA 66.870 66.870 65.680 1.190 RESID 54 (P): CB 31.670 31.670 31.705 -0.035 RESID 55 (E): N 116.532 116.532 116.587 -0.055 RESID 55 (E): HA 4.024 4.024 4.188 -0.164 RESID 55 (E): CA 59.870 59.870 58.708 1.162 RESID 55 (E): CB 28.759 28.759 29.098 -0.339 RESID 55 (E): H 9.352 9.352 8.607 0.745 RESID 56 (C): N 119.066 119.066 119.120 -0.054 RESID 56 (C): HA 3.759 3.759 3.966 -0.207 RESID 56 (C): CA 63.167 63.167 61.404 1.763 RESID 56 (C): CB 26.891 26.891 26.673 0.218 RESID 56 (C): H 7.126 7.126 8.171 -1.045 RESID 57 (R): N 119.779 119.779 120.586 -0.807 RESID 57 (R): HA 3.876 3.876 3.856 0.020 RESID 57 (R): CA 60.025 60.025 59.939 0.086 RESID 57 (R): H 8.252 8.252 8.698 -0.446 RESID 58 (K): N 119.155 119.155 117.872 1.283 RESID 58 (K): HA 4.056 4.056 4.018 0.038 RESID 58 (K): CA 59.205 59.205 59.227 -0.022 RESID 58 (K): CB 32.127 32.127 31.819 0.308 RESID 58 (K): H 8.394 8.394 7.620 0.774 RESID 59 (F): N 119.989 119.989 120.719 -0.730 RESID 59 (F): HA 3.748 3.748 4.211 -0.463 RESID 59 (F): CA 63.103 63.103 61.593 1.510 RESID 59 (F): CB 39.644 39.644 39.136 0.508 RESID 59 (F): H 7.720 7.720 7.493 0.227 RESID 60 (L): N 117.203 117.203 119.334 -2.131 RESID 60 (L): HA 3.991 3.991 3.939 0.052 RESID 60 (L): CA 57.969 57.969 58.612 -0.643 RESID 60 (L): CB 41.187 41.187 41.543 -0.356 RESID 60 (L): H 8.685 8.685 9.047 -0.362 RESID 61 (S): N 114.724 114.724 116.347 -1.623 RESID 61 (S): HA 4.188 4.188 4.116 0.072 RESID 61 (S): CA 61.650 61.650 61.959 -0.309 RESID 61 (S): CB 62.589 62.589 62.443 0.146 RESID 61 (S): H 8.107 8.107 8.589 -0.482 RESID 62 (K): N 120.164 120.164 121.479 -1.315 RESID 62 (K): HA 4.147 4.147 4.041 0.106 RESID 62 (K): CA 57.139 57.139 58.552 -1.413 RESID 62 (K): CB 30.881 30.881 32.063 -1.182 RESID 62 (K): H 7.541 7.541 7.627 -0.086 RESID 63 (L): N 123.446 123.446 121.490 1.956 RESID 63 (L): HA 3.926 3.926 3.984 -0.058 RESID 63 (L): CA 57.709 57.709 58.043 -0.334 RESID 63 (L): CB 41.222 41.222 41.819 -0.597 RESID 63 (L): H 8.238 8.238 8.169 0.069 RESID 64 (M): N 120.864 120.864 118.827 2.037 RESID 64 (M): HA 4.143 4.143 4.038 0.105 RESID 64 (M): CA 58.644 58.644 59.299 -0.655 RESID 64 (M): CB 31.625 31.625 32.362 -0.737 RESID 64 (M): H 8.608 8.608 8.586 0.022 RESID 65 (D): N 119.121 119.121 119.660 -0.539 RESID 65 (D): HA 4.373 4.373 4.301 0.072 RESID 65 (D): CA 57.390 57.390 57.685 -0.295 RESID 65 (D): CB 39.956 39.956 40.877 -0.921 RESID 65 (D): H 7.857 7.857 7.836 0.021 RESID 66 (Q): N 119.748 119.748 118.770 0.978 RESID 66 (Q): HA 4.084 4.084 4.007 0.077 RESID 66 (Q): CB 28.222 28.222 28.827 -0.605 RESID 66 (Q): H 7.703 7.703 7.873 -0.170 RESID 67 (L): N 120.349 120.349 121.034 -0.685 RESID 67 (L): HA 3.890 3.890 3.935 -0.045 RESID 67 (L): CA 58.914 58.914 58.356 0.558 RESID 67 (L): H 8.356 8.356 7.682 0.674 RESID 68 (E): N 118.268 118.268 119.427 -1.159 RESID 68 (E): HA 4.018 4.018 3.977 0.041 RESID 68 (E): CA 59.174 59.174 59.487 -0.313 RESID 68 (E): CB 29.419 29.419 29.214 0.205 RESID 68 (E): H 8.547 8.547 7.992 0.555 RESID 69 (A): N 122.349 122.349 123.589 -1.240 RESID 69 (A): HA 4.126 4.126 4.095 0.031 RESID 69 (A): CA 54.937 54.937 55.135 -0.198 RESID 69 (A): CB 18.147 18.147 18.206 -0.059 RESID 69 (A): H 7.853 7.853 7.803 0.050 RESID 70 (L): N 120.257 120.257 119.303 0.954 RESID 70 (L): HA 4.016 4.016 4.009 0.007 RESID 70 (L): CA 57.750 57.750 58.158 -0.408 RESID 70 (L): CB 42.623 42.623 40.978 1.645 RESID 70 (L): H 8.553 8.553 8.017 0.536 RESID 71 (K): HA 3.431 3.431 3.732 -0.301 RESID 71 (K): CB 32.132 32.132 32.354 -0.222 RESID 71 (K): H 8.636 8.636 7.939 0.697 RESID 72 (K): N 117.417 117.417 118.451 -1.034 RESID 72 (K): HA 4.007 4.007 3.952 0.055 RESID 72 (K): CA 58.936 58.936 59.047 -0.111 RESID 72 (K): H 7.620 7.620 8.056 -0.436 RESID 73 (Q): N 119.180 119.180 118.766 0.414 RESID 73 (Q): HA 4.027 4.027 4.050 -0.023 RESID 73 (Q): CA 58.084 58.084 58.430 -0.346 RESID 73 (Q): CB 29.044 29.044 28.792 0.252 RESID 73 (Q): H 7.798 7.798 8.059 -0.261 RESID 74 (L): N 118.230 118.230 117.526 0.704 RESID 74 (L): HA 4.258 4.258 3.945 0.313 RESID 74 (L): CA 55.050 55.050 56.363 -1.313 RESID 74 (L): CB 42.380 42.380 42.463 -0.083 RESID 74 (L): H 8.050 8.050 7.956 0.094 RESID 75 (G): N 106.441 106.441 106.912 -0.471 RESID 75 (G): CA 47.098 47.098 46.127 0.971 RESID 75 (G): H 7.420 7.420 8.127 -0.707 RESID 76 (D): N 121.520 121.520 126.896 -5.376 RESID 76 (D): HA 4.533 4.533 4.704 -0.171 RESID 76 (D): CA 53.148 53.148 53.275 -0.127 RESID 76 (D): CB 39.714 39.714 39.974 -0.259 RESID 76 (D): H 8.332 8.332 8.259 0.073 RESID 77 (N): N 121.250 121.250 122.592 -1.342 RESID 77 (N): HA 4.489 4.489 4.913 -0.424 RESID 77 (N): CA 54.063 54.063 52.578 1.485 RESID 77 (N): CB 40.058 40.058 41.765 -1.707 RESID 77 (N): H 7.725 7.725 7.864 -0.139 RESID 78 (E): N 129.390 129.390 126.912 2.478 RESID 78 (E): HA 4.225 4.225 4.005 0.220 RESID 78 (E): CA 58.888 58.888 59.961 -1.073 RESID 78 (E): CB 29.698 29.698 30.021 -0.323 RESID 78 (E): H 9.282 9.282 9.010 0.272 RESID 79 (A): N 116.576 116.576 121.458 -4.882 RESID 79 (A): HA 4.079 4.079 4.177 -0.098 RESID 79 (A): CA 53.222 53.222 54.958 -1.736 RESID 79 (A): CB 19.347 19.347 18.229 1.118 RESID 79 (A): H 8.285 8.285 8.358 -0.073 RESID 80 (I): N 116.410 116.410 117.300 -0.890 RESID 80 (I): HA 4.043 4.043 3.682 0.361 RESID 80 (I): CA 59.695 59.695 63.596 -3.901 RESID 80 (I): CB 36.642 36.642 37.187 -0.545 RESID 80 (I): H 7.857 7.857 7.845 0.012 RESID 81 (T): N 110.649 110.649 110.828 -0.179 RESID 81 (T): HA 4.079 4.079 4.113 -0.034 RESID 81 (T): CA 63.509 63.509 63.694 -0.185 RESID 81 (T): CB 68.764 68.764 69.471 -0.707 RESID 81 (T): H 7.869 7.869 7.856 0.013 RESID 82 (Q): N 120.522 120.522 122.288 -1.766 RESID 82 (Q): HA 4.743 4.743 4.507 0.236 RESID 82 (Q): CB 29.184 29.184 29.664 -0.480 RESID 82 (Q): H 8.016 8.016 8.039 -0.023 RESID 83 (E): N 126.907 126.907 127.044 -0.137 RESID 83 (E): HA 4.011 4.011 4.317 -0.306 RESID 83 (E): CA 60.736 60.736 59.199 1.537 RESID 83 (E): CB 29.353 29.353 29.433 -0.080 RESID 83 (E): H 9.146 9.146 9.111 0.035 RESID 84 (I): N 115.693 115.693 115.850 -0.157 RESID 84 (I): HA 3.764 3.764 3.652 0.112 RESID 84 (I): CA 63.908 63.908 64.404 -0.496 RESID 84 (I): CB 37.762 37.762 36.848 0.914 RESID 84 (I): H 8.460 8.460 7.935 0.525 RESID 85 (V): N 123.415 123.415 121.303 2.112 RESID 85 (V): HA 3.714 3.714 3.616 0.098 RESID 85 (V): CA 65.226 65.226 66.111 -0.885 RESID 85 (V): CB 31.142 31.142 31.325 -0.183 RESID 85 (V): H 7.034 7.034 7.800 -0.766 RESID 86 (G): N 110.422 110.422 106.974 3.448 RESID 86 (G): CA 49.167 49.167 47.160 2.007 RESID 86 (G): H 8.139 8.139 7.940 0.199 RESID 87 (C): N 121.087 121.087 120.806 0.281 RESID 87 (C): HA 2.923 2.923 3.919 -0.996 RESID 87 (C): CA 62.064 62.064 62.654 -0.590 RESID 87 (C): CB 25.682 25.682 27.121 -1.439 RESID 87 (C): H 8.052 8.052 8.273 -0.221 RESID 88 (A): N 119.739 119.739 121.923 -2.184 RESID 88 (A): HA 4.109 4.109 3.904 0.205 RESID 88 (A): CA 54.895 54.895 55.089 -0.194 RESID 88 (A): CB 17.680 17.680 17.896 -0.216 RESID 88 (A): H 7.230 7.230 8.225 -0.995 RESID 89 (H): N 118.056 118.056 118.979 -0.923 RESID 89 (H): HA 4.172 4.172 4.294 -0.122 RESID 89 (H): CA 59.587 59.587 60.043 -0.456 RESID 89 (H): CB 30.446 30.446 30.009 0.437 RESID 89 (H): H 8.190 8.190 7.756 0.434 RESID 90 (L): N 120.375 120.375 119.751 0.624 RESID 90 (L): HA 3.953 3.953 3.872 0.081 RESID 90 (L): CA 57.959 57.959 58.291 -0.332 RESID 90 (L): CB 41.434 41.434 41.614 -0.180 RESID 90 (L): H 8.115 8.115 8.015 0.100 RESID 91 (E): N 119.711 119.711 119.713 -0.002 RESID 91 (E): HA 3.801 3.801 3.787 0.014 RESID 91 (E): CA 60.130 60.130 59.863 0.267 RESID 91 (E): CB 29.870 29.870 29.458 0.412 RESID 91 (E): H 9.186 9.186 8.169 1.017 RESID 92 (N): N 116.626 116.626 117.902 -1.276 RESID 92 (N): HA 4.411 4.411 4.398 0.013 RESID 92 (N): CA 56.280 56.280 56.243 0.037 RESID 92 (N): CB 38.464 38.464 38.620 -0.156 RESID 92 (N): H 8.392 8.392 7.878 0.514 RESID 93 (Y): N 121.123 121.123 120.475 0.648 RESID 93 (Y): HA 4.465 4.465 4.035 0.430 RESID 93 (Y): CA 59.339 59.339 61.631 -2.292 RESID 93 (Y): CB 38.593 38.593 37.992 0.601 RESID 93 (Y): H 7.742 7.742 8.010 -0.268 RESID 94 (A): N 120.589 120.589 121.425 -0.836 RESID 94 (A): HA 3.742 3.742 3.960 -0.218 RESID 94 (A): CA 55.340 55.340 55.261 0.079 RESID 94 (A): CB 17.779 17.779 18.340 -0.561 RESID 94 (A): H 8.811 8.811 8.186 0.625 RESID 95 (L): HA 4.132 4.132 3.927 0.205 RESID 95 (L): CB 40.964 40.964 40.850 0.114 RESID 95 (L): H 8.345 8.345 7.766 0.579 RESID 96 (K): N 119.704 119.704 119.362 0.342 RESID 96 (K): HA 3.971 3.971 3.981 -0.010 RESID 96 (K): CA 59.877 59.877 59.255 0.622 RESID 96 (K): CB 32.096 32.096 32.077 0.019 RESID 96 (K): H 8.057 8.057 8.235 -0.178 RESID 97 (M): N 119.269 119.269 118.542 0.727 RESID 97 (M): HA 4.146 4.146 4.126 0.020 RESID 97 (M): CA 59.020 59.020 59.071 -0.051 RESID 97 (M): CB 32.949 32.949 32.722 0.227 RESID 97 (M): H 7.791 7.791 7.970 -0.179 RESID 98 (F): N 120.493 120.493 121.201 -0.708 RESID 98 (F): HA 3.686 3.686 4.141 -0.455 RESID 98 (F): CA 62.257 62.257 62.295 -0.038 RESID 98 (F): CB 39.929 39.929 39.167 0.762 RESID 98 (F): H 8.584 8.584 8.516 0.068 RESID 99 (L): N 118.196 118.196 119.071 -0.875 RESID 99 (L): HA 3.923 3.923 3.940 -0.017 RESID 99 (L): CA 57.670 57.670 58.208 -0.538 RESID 99 (L): CB 41.371 41.371 41.631 -0.260 RESID 99 (L): H 9.148 9.148 8.412 0.736 RESID 100 (Y): N 119.695 119.695 120.264 -0.569 RESID 100 (Y): HA 4.179 4.179 3.890 0.289 RESID 100 (Y): CA 60.511 60.511 62.075 -1.564 RESID 100 (Y): CB 37.397 37.397 38.138 -0.741 RESID 100 (Y): H 7.699 7.699 7.984 -0.285 RESID 101 (A): N 123.078 123.078 121.824 1.254 RESID 101 (A): HA 2.916 2.916 3.719 -0.803 RESID 101 (A): CA 55.042 55.042 54.548 0.494 RESID 101 (A): CB 16.049 16.049 17.537 -1.488 RESID 101 (A): H 7.385 7.385 7.981 -0.596 RESID 102 (D): N 117.073 117.073 118.306 -1.233 RESID 102 (D): HA 4.287 4.287 4.323 -0.036 RESID 102 (D): CA 57.049 57.049 57.532 -0.483 RESID 102 (D): CB 42.898 42.898 41.001 1.897 RESID 102 (D): H 8.539 8.539 7.836 0.703 RESID 103 (N): N 116.630 116.630 117.874 -1.244 RESID 103 (N): HA 4.264 4.264 4.354 -0.090 RESID 103 (N): CA 56.386 56.386 55.834 0.552 RESID 103 (N): CB 38.332 38.332 38.023 0.309 RESID 103 (N): H 7.970 7.970 8.343 -0.373 RESID 104 (E): N 118.811 118.811 119.595 -0.784 RESID 104 (E): HA 3.619 3.619 3.852 -0.233 RESID 104 (E): CA 58.982 58.982 58.835 0.147 RESID 104 (E): H 7.474 7.474 7.916 -0.442 RESID 105 (D): N 120.013 120.013 119.907 0.106 RESID 105 (D): HA 3.818 3.818 4.346 -0.528 RESID 105 (D): CA 57.508 57.508 56.974 0.534 RESID 105 (D): CB 43.738 43.738 40.960 2.778 RESID 105 (D): H 8.212 8.212 7.694 0.518 RESID 106 (R): N 116.747 116.747 119.952 -3.205 RESID 106 (R): HA 3.804 3.804 4.096 -0.292 RESID 106 (R): CA 59.150 59.150 58.378 0.772 RESID 106 (R): CB 30.083 30.083 30.207 -0.124 RESID 106 (R): H 8.532 8.532 7.663 0.869 RESID 107 (A): N 119.388 119.388 118.066 1.322 RESID 107 (A): HA 4.232 4.232 4.066 0.166 RESID 107 (A): CA 51.407 51.407 53.095 -1.688 RESID 107 (A): CB 18.572 18.572 18.718 -0.146 RESID 107 (A): H 7.302 7.302 7.330 -0.028 RESID 108 (G): N 108.840 108.840 104.954 3.886 RESID 108 (G): CA 45.735 45.735 44.818 0.917 RESID 108 (G): H 7.905 7.905 7.623 0.282 RESID 109 (R): N 121.140 121.140 121.336 -0.196 RESID 109 (R): HA 4.126 4.126 4.213 -0.087 RESID 109 (R): CA 55.361 55.361 55.165 0.196 RESID 109 (R): H 7.642 7.642 7.686 -0.044 RESID 110 (F): N 119.534 119.534 120.433 -0.899 RESID 110 (F): HA 4.950 4.950 4.764 0.186 RESID 110 (F): CA 55.415 55.415 57.204 -1.789 RESID 110 (F): H 7.644 7.644 8.353 -0.709 RESID 111 (H): N 116.408 116.408 123.501 -7.093 RESID 111 (H): HA 4.757 4.757 4.796 -0.039 RESID 111 (H): CB 32.022 32.022 32.721 -0.699 RESID 111 (H): H 6.789 6.789 8.370 -1.581 RESID 112 (K): N 119.836 119.836 122.440 -2.604 RESID 112 (K): HA 4.059 4.059 4.030 0.029 RESID 112 (K): H 8.267 8.267 8.555 -0.288 RESID 113 (N): N 118.047 118.047 118.953 -0.906 RESID 113 (N): HA 4.737 4.737 4.548 0.189 RESID 113 (N): CB 38.295 38.295 38.749 -0.454 RESID 113 (N): H 8.831 8.831 8.013 0.818 RESID 114 (M): N 119.081 119.081 118.687 0.394 RESID 114 (M): HA 4.379 4.379 4.229 0.150 RESID 114 (M): CA 58.194 58.194 58.501 -0.307 RESID 114 (M): H 8.520 8.520 8.181 0.339 RESID 115 (I): N 125.193 125.193 119.537 5.656 RESID 115 (I): HA 3.651 3.651 3.970 -0.320 RESID 115 (I): CA 66.869 66.869 63.934 2.935 RESID 115 (I): CB 39.162 39.162 36.110 3.052 RESID 115 (I): H 7.737 7.737 7.978 -0.241 RESID 116 (K): N 118.190 118.190 120.260 -2.070 RESID 116 (K): HA 4.150 4.150 4.051 0.099 RESID 116 (K): CA 59.379 59.379 60.215 -0.836 RESID 116 (K): CB 32.097 32.097 32.440 -0.343 RESID 116 (K): H 8.393 8.393 8.016 0.377 RESID 117 (S): N 117.471 117.471 116.150 1.321 RESID 117 (S): HA 4.096 4.096 4.226 -0.130 RESID 117 (S): CA 63.167 63.167 61.856 1.311 RESID 117 (S): CB 63.135 63.135 62.352 0.783 RESID 117 (S): H 8.138 8.138 8.482 -0.344 RESID 118 (F): N 121.885 121.885 121.823 0.062 RESID 118 (F): HA 4.408 4.408 4.234 0.174 RESID 118 (F): CA 61.176 61.176 61.967 -0.791 RESID 118 (F): CB 38.889 38.889 38.405 0.484 RESID 118 (F): H 8.168 8.168 7.933 0.235 RESID 119 (Y): N 118.356 118.356 120.810 -2.454 RESID 119 (Y): HA 3.935 3.935 4.252 -0.317 RESID 119 (Y): CA 62.261 62.261 61.655 0.606 RESID 119 (Y): CB 38.498 38.498 38.436 0.062 RESID 119 (Y): H 8.693 8.693 8.543 0.150 RESID 120 (T): N 117.468 117.468 116.481 0.987 RESID 120 (T): HA 3.705 3.705 3.840 -0.135 RESID 120 (T): CA 67.393 67.393 67.387 0.006 RESID 120 (T): CB 68.041 68.041 68.254 -0.213 RESID 120 (T): H 9.582 9.582 8.642 0.940 RESID 121 (A): N 124.210 124.210 124.208 0.002 RESID 121 (A): HA 3.940 3.940 4.001 -0.061 RESID 121 (A): CA 56.508 56.508 55.284 1.224 RESID 121 (A): CB 17.325 17.325 18.251 -0.926 RESID 121 (A): H 8.444 8.444 7.906 0.538 RESID 122 (S): N 111.334 111.334 114.655 -3.321 RESID 122 (S): HA 4.009 4.009 4.080 -0.071 RESID 122 (S): CA 62.531 62.531 61.317 1.214 RESID 122 (S): CB 63.051 63.051 62.900 0.151 RESID 122 (S): H 7.724 7.724 7.835 -0.111 RESID 123 (L): N 122.307 122.307 123.358 -1.051 RESID 123 (L): HA 4.092 4.092 3.842 0.250 RESID 123 (L): CA 57.100 57.100 57.390 -0.290 RESID 123 (L): CB 41.615 41.615 41.461 0.154 RESID 123 (L): H 7.507 7.507 7.620 -0.113 RESID 124 (L): N 117.851 117.851 119.942 -2.091 RESID 124 (L): HA 3.935 3.935 3.897 0.038 RESID 124 (L): CA 56.967 56.967 58.082 -1.115 RESID 124 (L): CB 41.832 41.832 41.917 -0.085 RESID 124 (L): H 8.457 8.457 7.732 0.725 RESID 125 (I): N 118.695 118.695 119.958 -1.263 RESID 125 (I): HA 3.718 3.718 3.593 0.125 RESID 125 (I): CA 65.097 65.097 64.879 0.218 RESID 125 (I): CB 36.775 36.775 36.650 0.125 RESID 125 (I): H 7.766 7.766 8.022 -0.256 RESID 126 (D): N 117.428 117.428 120.060 -2.632 RESID 126 (D): HA 4.128 4.128 4.377 -0.249 RESID 126 (D): CA 57.998 57.998 57.041 0.957 RESID 126 (D): CB 39.372 39.372 39.964 -0.592 RESID 126 (D): H 7.288 7.288 7.723 -0.435 RESID 127 (V): N 120.003 120.003 117.589 2.414 RESID 127 (V): HA 2.992 2.992 3.743 -0.751 RESID 127 (V): CA 65.615 65.615 65.410 0.205 RESID 127 (V): CB 30.498 30.498 31.340 -0.842 RESID 127 (V): H 7.366 7.366 7.391 -0.025 RESID 128 (I): N 117.743 117.743 116.713 1.030 RESID 128 (I): HA 3.956 3.956 4.175 -0.219 RESID 128 (I): CA 64.219 64.219 63.938 0.281 RESID 128 (I): CB 37.930 37.930 38.558 -0.628 RESID 128 (I): H 7.727 7.727 7.475 0.252 RESID 129 (T): N 114.535 114.535 115.686 -1.151 RESID 129 (T): HA 4.638 4.638 4.145 0.493 RESID 129 (T): CA 64.808 64.808 65.551 -0.743 RESID 129 (T): CB 69.759 69.759 68.165 1.594 RESID 129 (T): H 7.873 7.873 8.106 -0.233 RESID 130 (V): N 118.351 118.351 118.220 0.131 RESID 130 (V): HA 4.014 4.014 3.698 0.316 RESID 130 (V): CA 64.220 64.220 65.250 -1.030 RESID 130 (V): CB 31.307 31.307 30.729 0.578 RESID 130 (V): H 8.381 8.381 7.629 0.752 RESID 131 (F): N 117.227 117.227 120.491 -3.264 RESID 131 (F): HA 4.567 4.567 4.428 0.139 RESID 131 (F): CA 57.840 57.840 59.659 -1.819 RESID 131 (F): CB 39.029 39.029 39.112 -0.083 RESID 131 (F): H 7.638 7.638 7.830 -0.192 RESID 132 (G): N 106.811 106.811 105.504 1.307 RESID 132 (G): CA 43.921 43.921 45.276 -1.355 RESID 132 (G): H 7.433 7.433 8.097 -0.664 RESID 133 (E): N 119.340 119.340 120.983 -1.643 RESID 133 (E): HA 4.082 4.082 4.580 -0.498 RESID 133 (E): CA 56.504 56.504 55.837 0.667 RESID 133 (E): CB 30.184 30.184 30.336 -0.152 RESID 133 (E): H 8.278 8.278 8.300 -0.022 RESID 134 (L): N 122.134 122.134 124.947 -2.813 RESID 134 (L): HA 4.405 4.405 4.612 -0.207 RESID 134 (L): CA 54.169 54.169 54.123 0.046 RESID 134 (L): CB 43.997 43.997 44.093 -0.096 RESID 134 (L): H 8.410 8.410 8.452 -0.042 RESID 135 (T): N 112.032 112.032 116.070 -4.038 RESID 135 (T): HA 4.220 4.220 4.521 -0.301 RESID 135 (T): CA 60.449 60.449 60.390 0.059 RESID 135 (T): CB 70.386 70.386 71.015 -0.629 RESID 135 (T): H 8.192 8.192 8.334 -0.142 RESID 136 (D): N 121.429 121.429 127.227 -5.798 RESID 136 (D): HA 4.191 4.191 4.352 -0.161 RESID 136 (D): CA 57.415 57.415 57.464 -0.049 RESID 136 (D): CB 40.518 40.518 40.723 -0.205 RESID 136 (D): H 8.793 8.793 8.918 -0.125 RESID 137 (E): N 117.727 117.727 119.423 -1.696 RESID 137 (E): HA 3.670 3.670 4.032 -0.362 RESID 137 (E): CA 59.503 59.503 59.544 -0.041 RESID 137 (E): CB 29.175 29.175 29.306 -0.131 RESID 137 (E): H 8.427 8.427 7.940 0.487 RESID 138 (N): N 118.528 118.528 118.567 -0.039 RESID 138 (N): HA 4.488 4.488 4.447 0.041 RESID 138 (N): CA 55.536 55.536 56.110 -0.574 RESID 138 (N): CB 37.903 37.903 38.528 -0.625 RESID 138 (N): H 7.504 7.504 7.702 -0.198 RESID 139 (V): N 122.269 122.269 120.623 1.646 RESID 139 (V): HA 3.383 3.383 3.582 -0.199 RESID 139 (V): CA 67.168 67.168 66.861 0.307 RESID 139 (V): CB 31.765 31.765 31.522 0.243 RESID 139 (V): H 8.249 8.249 8.092 0.157 RESID 140 (K): HA 3.947 3.947 3.946 0.001 RESID 140 (K): CA 59.691 59.691 59.871 -0.180 RESID 140 (K): CB 32.044 32.044 32.114 -0.070 RESID 140 (K): H 7.994 7.994 8.111 -0.117 RESID 141 (H): N 117.389 117.389 118.404 -1.015 RESID 141 (H): HA 4.296 4.296 4.340 -0.044 RESID 141 (H): CA 57.657 57.657 59.998 -2.341 RESID 141 (H): CB 28.500 28.500 29.854 -1.354 RESID 141 (H): H 8.491 8.491 8.317 0.174 RESID 142 (R): HA 3.728 3.728 3.936 -0.208 RESID 142 (R): CA 61.356 61.356 60.001 1.355 RESID 142 (R): H 8.529 8.529 8.410 0.119 RESID 143 (K): N 117.710 117.710 118.134 -0.424 RESID 143 (K): HA 4.050 4.050 3.558 0.492 RESID 143 (K): CA 59.368 59.368 58.347 1.021 RESID 143 (K): CB 32.794 32.794 31.507 1.287 RESID 143 (K): H 7.664 7.664 7.742 -0.078 RESID 144 (Y): HA 4.275 4.275 4.108 0.167 RESID 144 (Y): CA 62.445 62.445 61.816 0.629 RESID 144 (Y): CB 39.542 39.542 38.455 1.087 RESID 144 (Y): H 8.269 8.269 8.255 0.014 RESID 145 (A): N 118.744 118.744 120.668 -1.924 RESID 145 (A): HA 3.667 3.667 3.906 -0.239 RESID 145 (A): CA 54.777 54.777 54.960 -0.183 RESID 145 (A): CB 18.761 18.761 18.228 0.533 RESID 145 (A): H 8.825 8.825 8.723 0.102 RESID 146 (R): N 116.092 116.092 119.710 -3.618 RESID 146 (R): HA 3.865 3.865 3.937 -0.072 RESID 146 (R): CA 59.666 59.666 59.843 -0.177 RESID 146 (R): CB 30.400 30.400 30.029 0.371 RESID 146 (R): H 8.024 8.024 7.762 0.262 RESID 147 (W): N 119.666 119.666 118.778 0.888 RESID 147 (W): HA 4.224 4.224 4.444 -0.220 RESID 147 (W): CA 60.996 60.996 59.216 1.780 RESID 147 (W): CB 28.593 28.593 28.640 -0.046 RESID 147 (W): H 8.014 8.014 7.533 0.481 RESID 148 (K): N 118.775 118.775 119.218 -0.443 RESID 148 (K): HA 3.212 3.212 3.817 -0.605 RESID 148 (K): CA 58.399 58.399 59.074 -0.675 RESID 148 (K): CB 30.846 30.846 31.389 -0.543 RESID 148 (K): H 8.619 8.619 7.658 0.961 RESID 149 (A): HA 3.889 3.889 4.095 -0.206 RESID 149 (A): CA 55.906 55.906 55.386 0.520 RESID 149 (A): CB 18.443 18.443 18.365 0.078 RESID 149 (A): H 7.813 7.813 8.362 -0.549 RESID 150 (T): N 112.174 112.174 116.712 -4.538 RESID 150 (T): HA 3.721 3.721 4.075 -0.354 RESID 150 (T): CA 66.282 66.282 67.717 -1.435 RESID 150 (T): CB 68.853 68.853 68.956 -0.103 RESID 150 (T): H 7.232 7.232 7.931 -0.699 RESID 151 (Y): N 123.353 123.353 123.552 -0.199 RESID 151 (Y): HA 4.005 4.005 4.144 -0.139 RESID 151 (Y): CA 60.334 60.334 62.166 -1.831 RESID 151 (Y): CB 38.246 38.246 38.229 0.017 RESID 151 (Y): H 8.513 8.513 8.746 -0.233 RESID 152 (I): N 119.933 119.933 118.366 1.567 RESID 152 (I): HA 2.789 2.789 3.372 -0.583 RESID 152 (I): CA 65.885 65.885 65.569 0.316 RESID 152 (I): CB 38.194 38.194 37.814 0.380 RESID 152 (I): H 8.860 8.860 8.268 0.592 RESID 153 (H): N 117.221 117.221 119.521 -2.300 RESID 153 (H): HA 3.957 3.957 4.145 -0.188 RESID 153 (H): CA 60.290 60.290 60.648 -0.358 RESID 153 (H): CB 30.363 30.363 29.831 0.532 RESID 153 (H): H 7.757 7.757 8.012 -0.255 RESID 154 (N): N 117.429 117.429 118.187 -0.758 RESID 154 (N): HA 4.124 4.124 4.391 -0.267 RESID 154 (N): CA 55.977 55.977 56.038 -0.061 RESID 154 (N): CB 37.579 37.579 38.450 -0.872 RESID 154 (N): H 8.355 8.355 8.805 -0.450 RESID 155 (C): N 118.306 118.306 118.350 -0.044 RESID 155 (C): HA 3.881 3.881 3.941 -0.060 RESID 155 (C): CA 64.039 64.039 63.432 0.607 RESID 155 (C): CB 26.124 26.124 26.225 -0.101 RESID 155 (C): H 8.020 8.020 7.935 0.085 RESID 156 (L): N 118.448 118.448 120.168 -1.720 RESID 156 (L): HA 3.944 3.944 3.875 0.069 RESID 156 (L): CA 57.844 57.844 57.598 0.246 RESID 156 (L): CB 40.196 40.196 41.366 -1.170 RESID 156 (L): H 8.139 8.139 7.972 0.167 RESID 157 (K): N 120.180 120.180 121.292 -1.112 RESID 157 (K): HA 3.896 3.896 3.873 0.023 RESID 157 (K): CA 58.474 58.474 59.008 -0.534 RESID 157 (K): CB 31.852 31.852 32.242 -0.391 RESID 157 (K): H 7.912 7.912 8.238 -0.326 RESID 158 (N): N 115.220 115.220 114.552 0.668 RESID 158 (N): HA 4.730 4.730 4.722 0.008 RESID 158 (N): CB 39.411 39.411 39.058 0.353 RESID 158 (N): H 7.422 7.422 7.840 -0.418 RESID 159 (G): N 108.815 108.815 107.380 1.435 RESID 159 (G): CA 46.296 46.296 45.584 0.712 RESID 159 (G): H 7.752 7.752 7.768 -0.016 RESID 160 (E): N 119.601 119.601 120.237 -0.636 RESID 160 (E): HA 4.421 4.421 4.386 0.035 RESID 160 (E): CA 54.102 54.102 55.536 -1.434 RESID 160 (E): CB 31.969 31.969 31.024 0.945 RESID 160 (E): H 8.174 8.174 8.327 -0.153 RESID 161 (T): N 120.600 120.600 118.526 2.074 RESID 161 (T): HA 4.341 4.341 4.451 -0.110 RESID 161 (T): CB 69.624 69.624 68.699 0.925 RESID 161 (T): H 8.714 8.714 8.199 0.515 RESID 162 (P): HA 4.277 4.277 4.342 -0.065 RESID 162 (P): CA 61.790 61.790 62.464 -0.674 RESID 162 (P): CB 31.178 31.178 32.207 -1.029 N HA C CA CB H RESID 3 (A): -2.620 -0.287 ----- 0.017 -1.887 0.002 RESID 4 (L): -1.127 -0.142 ----- -0.328 0.028 -0.312 RESID 5 (A): 2.513 -0.098 ----- -0.091 -0.645 0.341 RESID 6 (P): ----- -0.151 ----- -0.365 0.108 ----- RESID 7 (L): 0.182 -0.202 ----- 1.760 -0.022 0.215 RESID 8 (P): ----- 0.066 ----- ----- ----- ----- RESID 9 (P): ----- -0.086 ----- -0.801 -0.432 ----- RESID 10 (L): -0.291 -0.605 ----- -0.833 0.714 -0.211 RESID 11 (P): ----- -0.197 ----- -0.514 0.456 ----- RESID 12 (A): 4.723 -0.092 ----- 0.558 -1.116 0.127 RESID 13 (Q): -0.555 -0.124 ----- 0.680 -0.311 0.936 RESID 14 (F): -0.658 0.297 ----- -3.800 -1.095 0.490 RESID 15 (K): -1.173 -0.135 ----- 0.068 -0.058 -0.303 RESID 16 (S): -2.419 0.083 ----- 0.063 -0.678 0.409 RESID 17 (I): -2.014 1.083 ----- 0.611 1.223 0.303 RESID 18 (Q): -0.197 -0.067 ----- -0.104 0.166 -0.419 RESID 19 (H): 1.255 0.132 ----- -1.428 0.205 0.808 RESID 20 (H): 5.321 -0.318 ----- 1.807 0.493 0.080 RESID 21 (L): 1.741 -0.175 ----- -1.023 0.198 0.011 RESID 22 (R): 1.723 0.208 ----- -0.264 -0.271 -0.029 RESID 23 (T): 0.377 -0.016 ----- 0.260 -0.376 -0.251 RESID 24 (A): 0.776 -0.142 ----- 1.280 0.832 0.214 RESID 25 (Q): -1.565 0.350 ----- -0.851 0.104 -0.523 RESID 26 (E): -1.071 -0.060 ----- -0.451 -0.273 0.536 RESID 27 (H): -3.893 0.001 ----- -0.896 -0.663 -0.702 RESID 28 (D): 3.429 -0.149 ----- 1.830 -0.010 -1.272 RESID 29 (K): -3.461 0.125 ----- -1.099 -0.665 0.531 RESID 30 (R): -0.436 -0.149 ----- 0.636 0.168 -0.182 RESID 31 (D): -6.592 -0.346 ----- 1.007 -0.964 0.384 RESID 32 (P): ----- 0.115 ----- -0.989 0.610 ----- RESID 33 (V): 0.427 -0.216 ----- -0.240 0.128 -0.037 RESID 34 (V): 0.421 -0.035 ----- 0.005 1.338 -0.519 RESID 35 (A): -1.127 -0.090 ----- 0.640 0.962 0.243 RESID 36 (Y): -2.142 -0.142 ----- -0.495 -0.241 -0.051 RESID 37 (Y): -0.800 -0.081 ----- 1.402 -0.385 0.197 RESID 38 (C): -1.941 0.240 ----- 1.470 1.866 -0.021 RESID 39 (R): -3.210 -0.232 ----- 0.626 ----- -1.397 RESID 40 (L): 1.802 -0.086 ----- 0.705 0.720 0.743 RESID 41 (Y): -1.527 -0.180 ----- -0.309 0.718 0.665 RESID 42 (A): 1.488 -0.220 ----- -0.087 0.065 -0.171 RESID 43 (M): -0.010 -0.124 ----- -1.187 ----- 0.580 RESID 44 (Q): -2.652 -0.058 ----- -0.068 -0.674 0.323 RESID 45 (T): 0.656 -0.279 ----- 0.145 -0.289 0.053 RESID 46 (G): 0.534 ----- ----- -0.005 ----- 0.177 RESID 47 (M): -1.315 -0.741 ----- 0.015 0.232 -0.407 RESID 48 (K): -3.860 0.000 ----- -1.235 0.487 -0.417 RESID 49 (I): 3.512 -0.117 ----- 0.855 0.405 0.081 RESID 50 (D): -1.828 -0.341 ----- 2.305 -0.375 0.361 RESID 51 (S): -4.121 0.276 ----- -4.298 0.600 -0.249 RESID 52 (K): 0.891 0.006 ----- ----- 2.591 0.687 RESID 53 (T): 1.183 -0.497 ----- 3.185 -1.332 1.121 RESID 54 (P): ----- -0.081 ----- 1.190 -0.035 ----- RESID 55 (E): -0.055 -0.164 ----- 1.162 -0.339 0.745 RESID 56 (C): -0.054 -0.207 ----- 1.763 0.218 -1.045 RESID 57 (R): -0.807 0.020 ----- 0.086 ----- -0.446 RESID 58 (K): 1.283 0.038 ----- -0.022 0.308 0.774 RESID 59 (F): -0.730 -0.463 ----- 1.510 0.508 0.227 RESID 60 (L): -2.131 0.052 ----- -0.643 -0.356 -0.362 RESID 61 (S): -1.623 0.072 ----- -0.309 0.146 -0.482 RESID 62 (K): -1.315 0.106 ----- -1.413 -1.182 -0.086 RESID 63 (L): 1.956 -0.058 ----- -0.334 -0.597 0.069 RESID 64 (M): 2.037 0.105 ----- -0.655 -0.737 0.022 RESID 65 (D): -0.539 0.072 ----- -0.295 -0.921 0.021 RESID 66 (Q): 0.978 0.077 ----- ----- -0.605 -0.170 RESID 67 (L): -0.685 -0.045 ----- 0.558 ----- 0.674 RESID 68 (E): -1.159 0.041 ----- -0.313 0.205 0.555 RESID 69 (A): -1.240 0.031 ----- -0.198 -0.059 0.050 RESID 70 (L): 0.954 0.007 ----- -0.408 1.645 0.536 RESID 71 (K): ----- -0.301 ----- ----- -0.222 0.697 RESID 72 (K): -1.034 0.055 ----- -0.111 ----- -0.436 RESID 73 (Q): 0.414 -0.023 ----- -0.346 0.252 -0.261 RESID 74 (L): 0.704 0.313 ----- -1.313 -0.083 0.094 RESID 75 (G): -0.471 ----- ----- 0.971 ----- -0.707 RESID 76 (D): -5.376 -0.171 ----- -0.127 -0.259 0.073 RESID 77 (N): -1.342 -0.424 ----- 1.485 -1.707 -0.139 RESID 78 (E): 2.478 0.220 ----- -1.073 -0.323 0.272 RESID 79 (A): -4.882 -0.098 ----- -1.736 1.118 -0.073 RESID 80 (I): -0.890 0.361 ----- -3.901 -0.545 0.012 RESID 81 (T): -0.179 -0.034 ----- -0.185 -0.707 0.013 RESID 82 (Q): -1.766 0.236 ----- ----- -0.480 -0.023 RESID 83 (E): -0.137 -0.306 ----- 1.537 -0.080 0.035 RESID 84 (I): -0.157 0.112 ----- -0.496 0.914 0.525 RESID 85 (V): 2.112 0.098 ----- -0.885 -0.183 -0.766 RESID 86 (G): 3.448 ----- ----- 2.007 ----- 0.199 RESID 87 (C): 0.281 -0.996 ----- -0.590 -1.439 -0.221 RESID 88 (A): -2.184 0.205 ----- -0.194 -0.216 -0.995 RESID 89 (H): -0.923 -0.122 ----- -0.456 0.437 0.434 RESID 90 (L): 0.624 0.081 ----- -0.332 -0.180 0.100 RESID 91 (E): -0.002 0.014 ----- 0.267 0.412 1.017 RESID 92 (N): -1.276 0.013 ----- 0.037 -0.156 0.514 RESID 93 (Y): 0.648 0.430 ----- -2.292 0.601 -0.268 RESID 94 (A): -0.836 -0.218 ----- 0.079 -0.561 0.625 RESID 95 (L): ----- 0.205 ----- ----- 0.114 0.579 RESID 96 (K): 0.342 -0.010 ----- 0.622 0.019 -0.178 RESID 97 (M): 0.727 0.020 ----- -0.051 0.227 -0.179 RESID 98 (F): -0.708 -0.455 ----- -0.038 0.762 0.068 RESID 99 (L): -0.875 -0.017 ----- -0.538 -0.260 0.736 RESID 100 (Y): -0.569 0.289 ----- -1.564 -0.741 -0.285 RESID 101 (A): 1.254 -0.803 ----- 0.494 -1.488 -0.596 RESID 102 (D): -1.233 -0.036 ----- -0.483 1.897 0.703 RESID 103 (N): -1.244 -0.090 ----- 0.552 0.309 -0.373 RESID 104 (E): -0.784 -0.233 ----- 0.147 ----- -0.442 RESID 105 (D): 0.106 -0.528 ----- 0.534 2.778 0.518 RESID 106 (R): -3.205 -0.292 ----- 0.772 -0.124 0.869 RESID 107 (A): 1.322 0.166 ----- -1.688 -0.146 -0.028 RESID 108 (G): 3.886 ----- ----- 0.917 ----- 0.282 RESID 109 (R): -0.196 -0.087 ----- 0.196 ----- -0.044 RESID 110 (F): -0.899 0.186 ----- -1.789 ----- -0.709 RESID 111 (H): -7.093 -0.039 ----- ----- -0.699 -1.581 RESID 112 (K): -2.604 0.029 ----- ----- ----- -0.288 RESID 113 (N): -0.906 0.189 ----- ----- -0.454 0.818 RESID 114 (M): 0.394 0.150 ----- -0.307 ----- 0.339 RESID 115 (I): 5.656 -0.320 ----- 2.935 3.052 -0.241 RESID 116 (K): -2.070 0.099 ----- -0.836 -0.343 0.377 RESID 117 (S): 1.321 -0.130 ----- 1.311 0.783 -0.344 RESID 118 (F): 0.062 0.174 ----- -0.791 0.484 0.235 RESID 119 (Y): -2.454 -0.317 ----- 0.606 0.062 0.150 RESID 120 (T): 0.987 -0.135 ----- 0.006 -0.213 0.940 RESID 121 (A): 0.002 -0.061 ----- 1.224 -0.926 0.538 RESID 122 (S): -3.321 -0.071 ----- 1.214 0.151 -0.111 RESID 123 (L): -1.051 0.250 ----- -0.290 0.154 -0.113 RESID 124 (L): -2.091 0.038 ----- -1.115 -0.085 0.725 RESID 125 (I): -1.263 0.125 ----- 0.218 0.125 -0.256 RESID 126 (D): -2.632 -0.249 ----- 0.957 -0.592 -0.435 RESID 127 (V): 2.414 -0.751 ----- 0.205 -0.842 -0.025 RESID 128 (I): 1.030 -0.219 ----- 0.281 -0.628 0.252 RESID 129 (T): -1.151 0.493 ----- -0.743 1.594 -0.233 RESID 130 (V): 0.131 0.316 ----- -1.030 0.578 0.752 RESID 131 (F): -3.264 0.139 ----- -1.819 -0.083 -0.192 RESID 132 (G): 1.307 ----- ----- -1.355 ----- -0.664 RESID 133 (E): -1.643 -0.498 ----- 0.667 -0.152 -0.022 RESID 134 (L): -2.813 -0.207 ----- 0.046 -0.096 -0.042 RESID 135 (T): -4.038 -0.301 ----- 0.059 -0.629 -0.142 RESID 136 (D): -5.798 -0.161 ----- -0.049 -0.205 -0.125 RESID 137 (E): -1.696 -0.362 ----- -0.041 -0.131 0.487 RESID 138 (N): -0.039 0.041 ----- -0.574 -0.625 -0.198 RESID 139 (V): 1.646 -0.199 ----- 0.307 0.243 0.157 RESID 140 (K): ----- 0.001 ----- -0.180 -0.070 -0.117 RESID 141 (H): -1.015 -0.044 ----- -2.341 -1.354 0.174 RESID 142 (R): ----- -0.208 ----- 1.355 ----- 0.119 RESID 143 (K): -0.424 0.492 ----- 1.021 1.287 -0.078 RESID 144 (Y): ----- 0.167 ----- 0.629 1.087 0.014 RESID 145 (A): -1.924 -0.239 ----- -0.183 0.533 0.102 RESID 146 (R): -3.618 -0.072 ----- -0.177 0.371 0.262 RESID 147 (W): 0.888 -0.220 ----- 1.780 -0.046 0.481 RESID 148 (K): -0.443 -0.605 ----- -0.675 -0.543 0.961 RESID 149 (A): ----- -0.206 ----- 0.520 0.078 -0.549 RESID 150 (T): -4.538 -0.354 ----- -1.435 -0.103 -0.699 RESID 151 (Y): -0.199 -0.139 ----- -1.831 0.017 -0.233 RESID 152 (I): 1.567 -0.583 ----- 0.316 0.380 0.592 RESID 153 (H): -2.300 -0.188 ----- -0.358 0.532 -0.255 RESID 154 (N): -0.758 -0.267 ----- -0.061 -0.872 -0.450 RESID 155 (C): -0.044 -0.060 ----- 0.607 -0.101 0.085 RESID 156 (L): -1.720 0.069 ----- 0.246 -1.170 0.167 RESID 157 (K): -1.112 0.023 ----- -0.534 -0.391 -0.326 RESID 158 (N): 0.668 0.008 ----- ----- 0.353 -0.418 RESID 159 (G): 1.435 ----- ----- 0.712 ----- -0.016 RESID 160 (E): -0.636 0.035 ----- -1.434 0.945 -0.153 RESID 161 (T): 2.074 -0.110 ----- ----- 0.925 0.515 RESID 162 (P): ----- -0.065 ----- -0.674 -1.029 ----- DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 148 Average Difference: 0.528 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 167 Average Difference: 0.058 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 150 Average Difference: 0.067 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 143 Average Difference: -0.020 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 154 Average Difference: -0.046 +/- 0.481 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 124.162 1.732 RESID 2 (A): HA 4.192 4.192 4.528 -0.336 RESID 2 (A): CA 52.096 52.096 51.859 0.237 RESID 2 (A): CB 19.072 19.072 20.403 -1.331 RESID 2 (A): H 8.413 8.413 7.947 0.466 RESID 3 (A): N 123.543 123.543 126.042 -2.499 RESID 3 (A): HA 4.226 4.226 4.619 -0.393 RESID 3 (A): CA 51.943 51.943 51.521 0.422 RESID 3 (A): CB 18.992 18.992 20.243 -1.251 RESID 3 (A): H 8.233 8.233 8.169 0.064 RESID 4 (L): N 121.641 121.641 121.041 0.600 RESID 4 (L): HA 4.284 4.284 4.484 -0.200 RESID 4 (L): CA 53.885 53.885 54.111 -0.226 RESID 4 (L): CB 42.307 42.307 42.818 -0.511 RESID 4 (L): H 8.114 8.114 8.409 -0.295 RESID 5 (A): N 128.329 128.329 124.978 3.351 RESID 5 (A): HA 4.453 4.453 4.444 0.009 RESID 5 (A): CA 50.164 50.164 50.221 -0.057 RESID 5 (A): CB 17.687 17.687 18.275 -0.588 RESID 5 (A): H 8.623 8.623 8.090 0.533 RESID 6 (P): HA 4.274 4.274 4.442 -0.168 RESID 6 (P): CA 62.403 62.403 62.468 -0.065 RESID 6 (P): CB 32.105 32.105 32.302 -0.197 RESID 7 (L): N 122.228 122.228 122.829 -0.601 RESID 7 (L): HA 4.324 4.324 4.615 -0.291 RESID 7 (L): CA 52.914 52.914 51.740 1.174 RESID 7 (L): CB 40.952 40.952 41.711 -0.759 RESID 7 (L): H 8.264 8.264 8.089 0.175 RESID 8 (P): HA 4.745 4.745 4.638 0.107 RESID 9 (P): HA 4.200 4.200 4.309 -0.109 RESID 9 (P): CA 62.648 62.648 63.582 -0.934 RESID 9 (P): CB 31.646 31.646 32.211 -0.564 RESID 10 (L): N 125.824 125.824 125.176 0.648 RESID 10 (L): HA 3.742 3.742 4.594 -0.852 RESID 10 (L): CA 53.064 53.064 53.092 -0.028 RESID 10 (L): CB 42.980 42.980 42.879 0.101 RESID 10 (L): H 8.172 8.172 8.334 -0.162 RESID 11 (P): HA 4.175 4.175 4.325 -0.150 RESID 11 (P): CA 62.124 62.124 62.628 -0.504 RESID 11 (P): CB 32.442 32.442 31.584 0.858 RESID 12 (A): N 128.292 128.292 125.594 2.698 RESID 12 (A): HA 3.920 3.920 3.981 -0.061 RESID 12 (A): CA 55.057 55.057 54.770 0.287 RESID 12 (A): CB 17.918 17.918 18.852 -0.935 RESID 12 (A): H 8.851 8.851 8.792 0.059 RESID 13 (Q): N 115.075 115.075 116.411 -1.336 RESID 13 (Q): HA 4.024 4.024 4.158 -0.134 RESID 13 (Q): CA 58.436 58.436 58.050 0.386 RESID 13 (Q): CB 28.058 28.058 28.076 -0.018 RESID 13 (Q): H 9.448 9.448 8.397 1.051 RESID 14 (F): N 116.832 116.832 118.432 -1.600 RESID 14 (F): HA 4.865 4.865 4.738 0.127 RESID 14 (F): CA 52.224 52.224 55.471 -3.247 RESID 14 (F): CB 36.841 36.841 38.446 -1.605 RESID 14 (F): H 7.970 7.970 7.685 0.285 RESID 15 (K): N 120.886 120.886 121.008 -0.122 RESID 15 (K): HA 3.852 3.852 3.961 -0.109 RESID 15 (K): CA 60.248 60.248 59.885 0.363 RESID 15 (K): CB 32.137 32.137 32.423 -0.286 RESID 15 (K): H 7.358 7.358 7.896 -0.538 RESID 16 (S): N 111.755 111.755 114.144 -2.389 RESID 16 (S): HA 4.321 4.321 4.218 0.103 RESID 16 (S): CA 61.099 61.099 61.305 -0.206 RESID 16 (S): CB 62.700 62.700 62.755 -0.055 RESID 16 (S): H 8.733 8.733 8.149 0.584 RESID 17 (I): N 113.676 113.676 116.665 -2.989 RESID 17 (I): HA 6.002 6.002 4.821 1.181 RESID 17 (I): CA 60.675 60.675 61.630 -0.956 RESID 17 (I): CB 37.907 37.907 36.984 0.923 RESID 17 (I): H 7.692 7.692 7.168 0.524 RESID 18 (Q): N 122.213 122.213 121.819 0.394 RESID 18 (Q): HA 3.875 3.875 3.966 -0.091 RESID 18 (Q): CA 59.886 59.886 59.748 0.138 RESID 18 (Q): CB 29.027 29.027 28.405 0.622 RESID 18 (Q): H 7.810 7.810 8.128 -0.318 RESID 19 (H): N 118.333 118.333 117.476 0.857 RESID 19 (H): HA 4.547 4.547 4.285 0.262 RESID 19 (H): CA 58.358 58.358 59.244 -0.886 RESID 19 (H): CB 30.164 30.164 29.876 0.288 RESID 19 (H): H 9.436 9.436 8.258 1.178 RESID 20 (H): N 124.401 124.401 118.935 5.466 RESID 20 (H): HA 3.958 3.958 4.334 -0.376 RESID 20 (H): CA 62.329 62.329 60.566 1.763 RESID 20 (H): CB 30.170 30.170 29.933 0.237 RESID 20 (H): H 8.456 8.456 7.495 0.961 RESID 21 (L): N 118.826 118.826 117.310 1.516 RESID 21 (L): HA 4.096 4.096 4.140 -0.044 RESID 21 (L): CA 57.730 57.730 58.608 -0.878 RESID 21 (L): CB 41.415 41.415 41.122 0.293 RESID 21 (L): H 8.028 8.028 8.030 -0.002 RESID 22 (R): N 121.674 121.674 119.919 1.755 RESID 22 (R): HA 4.227 4.227 3.988 0.239 RESID 22 (R): CA 59.535 59.535 59.785 -0.250 RESID 22 (R): CB 29.809 29.809 30.060 -0.251 RESID 22 (R): H 8.103 8.103 8.170 -0.067 RESID 23 (T): N 116.419 116.419 115.612 0.807 RESID 23 (T): HA 4.113 4.113 4.138 -0.025 RESID 23 (T): CA 67.072 67.072 66.844 0.228 RESID 23 (T): CB 68.245 68.245 68.632 -0.387 RESID 23 (T): H 8.208 8.208 8.008 0.200 RESID 24 (A): N 125.741 125.741 124.989 0.752 RESID 24 (A): HA 3.928 3.928 3.970 -0.042 RESID 24 (A): CA 56.675 56.675 55.574 1.101 RESID 24 (A): CB 19.011 19.011 18.069 0.942 RESID 24 (A): H 8.149 8.149 8.110 0.039 RESID 25 (Q): N 115.916 115.916 117.369 -1.453 RESID 25 (Q): HA 4.375 4.375 3.979 0.396 RESID 25 (Q): CA 58.060 58.060 59.088 -1.028 RESID 25 (Q): CB 28.423 28.423 28.369 0.054 RESID 25 (Q): H 7.785 7.785 8.436 -0.651 RESID 26 (E): N 117.821 117.821 119.824 -2.003 RESID 26 (E): HA 4.089 4.089 4.054 0.035 RESID 26 (E): CA 58.165 58.165 59.111 -0.946 RESID 26 (E): CB 29.323 29.323 29.792 -0.469 RESID 26 (E): H 8.457 8.457 7.694 0.763 RESID 27 (H): N 115.762 115.762 118.934 -3.172 RESID 27 (H): HA 4.380 4.380 4.252 0.128 RESID 27 (H): CA 59.076 59.076 60.263 -1.187 RESID 27 (H): CB 29.049 29.049 29.553 -0.504 RESID 27 (H): H 7.962 7.962 8.946 -0.984 RESID 28 (D): N 123.640 123.640 119.159 4.481 RESID 28 (D): HA 4.332 4.332 4.436 -0.104 RESID 28 (D): CA 58.935 58.935 57.354 1.581 RESID 28 (D): CB 40.355 40.355 40.904 -0.549 RESID 28 (D): H 7.593 7.593 8.695 -1.103 RESID 29 (K): N 113.398 113.398 117.915 -4.517 RESID 29 (K): HA 4.395 4.395 4.138 0.257 RESID 29 (K): CA 56.654 56.654 58.480 -1.826 RESID 29 (K): CB 32.708 32.708 32.555 0.153 RESID 29 (K): H 8.013 8.013 7.547 0.466 RESID 30 (R): N 117.542 117.542 117.173 0.369 RESID 30 (R): HA 4.244 4.244 4.280 -0.036 RESID 30 (R): CA 57.994 57.994 57.574 0.420 RESID 30 (R): CB 32.658 32.658 31.696 0.962 RESID 30 (R): H 7.873 7.873 7.769 0.104 RESID 31 (D): N 112.265 112.265 118.761 -6.496 RESID 31 (D): HA 4.866 4.866 5.195 -0.329 RESID 31 (D): CA 52.200 52.200 50.662 1.538 RESID 31 (D): CB 40.932 40.932 43.847 -2.915 RESID 31 (D): H 8.808 8.808 8.579 0.229 RESID 32 (P): HA 4.411 4.411 4.497 -0.086 RESID 32 (P): CA 63.963 63.963 64.802 -0.839 RESID 32 (P): CB 32.908 32.908 32.820 0.088 RESID 33 (V): N 117.414 117.414 119.769 -2.355 RESID 33 (V): HA 3.480 3.480 3.655 -0.175 RESID 33 (V): CA 66.518 66.518 66.629 -0.111 RESID 33 (V): CB 31.120 31.120 31.627 -0.507 RESID 33 (V): H 7.656 7.656 7.918 -0.262 RESID 34 (V): N 120.456 120.456 119.898 0.558 RESID 34 (V): HA 3.561 3.561 3.839 -0.278 RESID 34 (V): CA 66.828 66.828 66.513 0.315 RESID 34 (V): CB 32.442 32.442 31.045 1.397 RESID 34 (V): H 7.234 7.234 9.020 -1.786 RESID 35 (A): N 121.869 121.869 122.991 -1.122 RESID 35 (A): HA 3.909 3.909 4.026 -0.117 RESID 35 (A): CA 56.024 56.024 55.184 0.840 RESID 35 (A): CB 19.264 19.264 18.337 0.927 RESID 35 (A): H 8.096 8.096 7.845 0.251 RESID 36 (Y): N 117.995 117.995 120.836 -2.841 RESID 36 (Y): HA 3.826 3.826 3.952 -0.126 RESID 36 (Y): CA 62.044 62.044 62.617 -0.573 RESID 36 (Y): CB 38.136 38.136 38.466 -0.330 RESID 36 (Y): H 8.271 8.271 8.190 0.081 RESID 37 (Y): N 116.773 116.773 117.104 -0.331 RESID 37 (Y): HA 4.046 4.046 4.131 -0.085 RESID 37 (Y): CA 63.831 63.831 62.442 1.389 RESID 37 (Y): CB 37.749 37.749 37.981 -0.232 RESID 37 (Y): H 8.213 8.213 7.945 0.268 RESID 38 (C): N 116.194 116.194 119.528 -3.334 RESID 38 (C): HA 4.370 4.370 3.997 0.373 RESID 38 (C): CA 64.389 64.389 64.178 0.211 RESID 38 (C): CB 27.945 27.945 27.497 0.448 RESID 38 (C): H 8.695 8.695 8.640 0.055 RESID 39 (R): N 117.023 117.023 118.985 -1.962 RESID 39 (R): HA 3.804 3.804 3.928 -0.124 RESID 39 (R): CA 60.198 60.198 59.551 0.647 RESID 39 (R): H 7.005 7.005 8.283 -1.278 RESID 40 (L): N 123.317 123.317 121.707 1.610 RESID 40 (L): HA 3.813 3.813 3.866 -0.053 RESID 40 (L): CA 58.181 58.181 57.871 0.310 RESID 40 (L): CB 42.085 42.085 41.383 0.702 RESID 40 (L): H 8.326 8.326 7.526 0.800 RESID 41 (Y): N 118.320 118.320 119.464 -1.144 RESID 41 (Y): HA 3.732 3.732 3.904 -0.172 RESID 41 (Y): CA 61.418 61.418 60.914 0.504 RESID 41 (Y): CB 38.953 38.953 37.986 0.967 RESID 41 (Y): H 8.533 8.533 7.834 0.699 RESID 42 (A): N 123.644 123.644 122.421 1.223 RESID 42 (A): HA 3.482 3.482 3.615 -0.133 RESID 42 (A): CA 55.157 55.157 54.428 0.729 RESID 42 (A): CB 18.413 18.413 18.358 0.055 RESID 42 (A): H 7.962 7.962 7.648 0.314 RESID 43 (M): N 117.932 117.932 118.535 -0.603 RESID 43 (M): HA 3.696 3.696 3.790 -0.094 RESID 43 (M): CA 58.675 58.675 59.980 -1.305 RESID 43 (M): H 8.433 8.433 8.247 0.186 RESID 44 (Q): N 116.738 116.738 117.613 -0.875 RESID 44 (Q): HA 3.773 3.773 3.810 -0.037 RESID 44 (Q): CA 58.924 58.924 59.049 -0.125 RESID 44 (Q): CB 27.921 27.921 28.403 -0.482 RESID 44 (Q): H 8.307 8.307 7.911 0.396 RESID 45 (T): N 116.249 116.249 111.323 4.926 RESID 45 (T): HA 3.479 3.479 3.806 -0.327 RESID 45 (T): CA 66.529 66.529 65.301 1.228 RESID 45 (T): CB 67.635 67.635 68.087 -0.452 RESID 45 (T): H 7.954 7.954 7.624 0.330 RESID 46 (G): N 110.016 110.016 110.227 -0.211 RESID 46 (G): CA 46.653 46.653 46.832 -0.179 RESID 46 (G): H 8.429 8.429 8.006 0.423 RESID 47 (M): N 118.040 118.040 119.969 -1.929 RESID 47 (M): HA 3.876 3.876 4.582 -0.706 RESID 47 (M): CA 58.136 58.136 57.840 0.296 RESID 47 (M): CB 32.445 32.445 31.778 0.667 RESID 47 (M): H 8.160 8.160 8.175 -0.015 RESID 48 (K): N 116.712 116.712 119.886 -3.174 RESID 48 (K): HA 4.012 4.012 3.993 0.019 RESID 48 (K): CA 57.945 57.945 58.880 -0.935 RESID 48 (K): CB 32.533 32.533 32.475 0.058 RESID 48 (K): H 6.958 6.958 7.692 -0.734 RESID 49 (I): N 120.903 120.903 116.821 4.082 RESID 49 (I): HA 3.718 3.718 3.882 -0.164 RESID 49 (I): CA 64.863 64.863 63.847 1.016 RESID 49 (I): CB 39.087 39.087 38.711 0.376 RESID 49 (I): H 7.609 7.609 7.513 0.096 RESID 50 (D): N 115.959 115.959 119.062 -3.103 RESID 50 (D): HA 4.488 4.488 4.848 -0.360 RESID 50 (D): CA 55.393 55.393 53.167 2.226 RESID 50 (D): CB 40.952 40.952 42.256 -1.304 RESID 50 (D): H 8.214 8.214 8.030 0.184 RESID 51 (S): N 115.917 115.917 121.705 -5.788 RESID 51 (S): HA 4.566 4.566 4.337 0.229 RESID 51 (S): CA 56.544 56.544 60.590 -4.046 RESID 51 (S): CB 64.126 64.126 63.611 0.515 RESID 51 (S): H 8.438 8.438 8.744 -0.306 RESID 52 (K): N 122.213 122.213 120.099 2.114 RESID 52 (K): HA 4.438 4.438 4.481 -0.043 RESID 52 (K): CB 35.344 35.344 32.921 2.423 RESID 52 (K): H 8.937 8.937 7.936 1.001 RESID 53 (T): N 122.291 122.291 119.390 2.901 RESID 53 (T): HA 4.273 4.273 4.803 -0.530 RESID 53 (T): CA 61.837 61.837 58.895 2.942 RESID 53 (T): CB 68.067 68.067 70.906 -2.839 RESID 53 (T): H 9.437 9.437 7.995 1.442 RESID 54 (P): HA 4.050 4.050 4.114 -0.064 RESID 54 (P): CA 66.870 66.870 65.992 0.878 RESID 54 (P): CB 31.670 31.670 31.887 -0.217 RESID 55 (E): N 116.532 116.532 118.709 -2.177 RESID 55 (E): HA 4.024 4.024 4.217 -0.193 RESID 55 (E): CA 59.870 59.870 59.205 0.665 RESID 55 (E): CB 28.759 28.759 29.197 -0.438 RESID 55 (E): H 9.352 9.352 8.648 0.704 RESID 56 (C): N 119.066 119.066 117.885 1.181 RESID 56 (C): HA 3.759 3.759 3.968 -0.209 RESID 56 (C): CA 63.167 63.167 62.823 0.344 RESID 56 (C): CB 26.891 26.891 27.127 -0.236 RESID 56 (C): H 7.126 7.126 8.290 -1.164 RESID 57 (R): N 119.779 119.779 121.279 -1.500 RESID 57 (R): HA 3.876 3.876 3.938 -0.062 RESID 57 (R): CA 60.025 60.025 59.750 0.275 RESID 57 (R): H 8.252 8.252 8.602 -0.350 RESID 58 (K): N 119.155 119.155 118.609 0.546 RESID 58 (K): HA 4.056 4.056 4.069 -0.013 RESID 58 (K): CA 59.205 59.205 58.949 0.256 RESID 58 (K): CB 32.127 32.127 31.906 0.221 RESID 58 (K): H 8.394 8.394 7.680 0.714 RESID 59 (F): N 119.989 119.989 121.562 -1.573 RESID 59 (F): HA 3.748 3.748 4.190 -0.442 RESID 59 (F): CA 63.103 63.103 61.788 1.315 RESID 59 (F): CB 39.644 39.644 39.154 0.491 RESID 59 (F): H 7.720 7.720 7.647 0.073 RESID 60 (L): N 117.203 117.203 119.547 -2.344 RESID 60 (L): HA 3.991 3.991 4.006 -0.015 RESID 60 (L): CA 57.969 57.969 58.360 -0.391 RESID 60 (L): CB 41.187 41.187 41.742 -0.555 RESID 60 (L): H 8.685 8.685 9.183 -0.498 RESID 61 (S): N 114.724 114.724 115.064 -0.340 RESID 61 (S): HA 4.188 4.188 4.073 0.115 RESID 61 (S): CA 61.650 61.650 61.748 -0.097 RESID 61 (S): CB 62.589 62.589 62.879 -0.290 RESID 61 (S): H 8.107 8.107 8.294 -0.187 RESID 62 (K): N 120.164 120.164 121.734 -1.570 RESID 62 (K): HA 4.147 4.147 3.986 0.161 RESID 62 (K): CA 57.139 57.139 59.152 -2.013 RESID 62 (K): CB 30.881 30.881 32.204 -1.323 RESID 62 (K): H 7.541 7.541 8.151 -0.610 RESID 63 (L): N 123.446 123.446 121.562 1.884 RESID 63 (L): HA 3.926 3.926 3.926 -0.000 RESID 63 (L): CA 57.709 57.709 57.781 -0.072 RESID 63 (L): CB 41.222 41.222 41.805 -0.583 RESID 63 (L): H 8.238 8.238 8.216 0.022 RESID 64 (M): N 120.864 120.864 118.337 2.527 RESID 64 (M): HA 4.143 4.143 4.084 0.059 RESID 64 (M): CA 58.644 58.644 58.272 0.372 RESID 64 (M): CB 31.625 31.625 31.733 -0.108 RESID 64 (M): H 8.608 8.608 8.505 0.103 RESID 65 (D): N 119.121 119.121 120.677 -1.556 RESID 65 (D): HA 4.373 4.373 4.606 -0.233 RESID 65 (D): CA 57.390 57.390 56.983 0.407 RESID 65 (D): CB 39.956 39.956 40.686 -0.730 RESID 65 (D): H 7.857 7.857 8.048 -0.191 RESID 66 (Q): N 119.748 119.748 119.342 0.406 RESID 66 (Q): HA 4.084 4.084 3.997 0.087 RESID 66 (Q): CB 28.222 28.222 28.806 -0.584 RESID 66 (Q): H 7.703 7.703 7.801 -0.098 RESID 67 (L): N 120.349 120.349 120.822 -0.473 RESID 67 (L): HA 3.890 3.890 3.899 -0.009 RESID 67 (L): CA 58.914 58.914 58.370 0.544 RESID 67 (L): H 8.356 8.356 7.877 0.479 RESID 68 (E): N 118.268 118.268 119.665 -1.397 RESID 68 (E): HA 4.018 4.018 4.012 0.006 RESID 68 (E): CA 59.174 59.174 59.520 -0.346 RESID 68 (E): CB 29.419 29.419 29.447 -0.028 RESID 68 (E): H 8.547 8.547 8.187 0.360 RESID 69 (A): N 122.349 122.349 123.284 -0.935 RESID 69 (A): HA 4.126 4.126 4.029 0.097 RESID 69 (A): CA 54.937 54.937 55.158 -0.221 RESID 69 (A): CB 18.147 18.147 18.088 0.059 RESID 69 (A): H 7.853 7.853 8.362 -0.509 RESID 70 (L): N 120.257 120.257 118.727 1.530 RESID 70 (L): HA 4.016 4.016 3.887 0.129 RESID 70 (L): CA 57.750 57.750 57.717 0.034 RESID 70 (L): CB 42.623 42.623 41.676 0.947 RESID 70 (L): H 8.553 8.553 7.868 0.685 RESID 71 (K): HA 3.431 3.431 3.739 -0.308 RESID 71 (K): CB 32.132 32.132 32.304 -0.172 RESID 71 (K): H 8.636 8.636 7.804 0.832 RESID 72 (K): N 117.417 117.417 118.555 -1.138 RESID 72 (K): HA 4.007 4.007 4.029 -0.022 RESID 72 (K): CA 58.936 58.936 58.638 0.298 RESID 72 (K): H 7.620 7.620 8.177 -0.557 RESID 73 (Q): N 119.180 119.180 118.331 0.849 RESID 73 (Q): HA 4.027 4.027 4.065 -0.038 RESID 73 (Q): CA 58.084 58.084 58.378 -0.294 RESID 73 (Q): CB 29.044 29.044 28.776 0.268 RESID 73 (Q): H 7.798 7.798 7.813 -0.015 RESID 74 (L): N 118.230 118.230 116.678 1.552 RESID 74 (L): HA 4.258 4.258 4.142 0.116 RESID 74 (L): CA 55.050 55.050 56.001 -0.951 RESID 74 (L): CB 42.380 42.380 42.682 -0.302 RESID 74 (L): H 8.050 8.050 7.892 0.158 RESID 75 (G): N 106.441 106.441 107.026 -0.585 RESID 75 (G): CA 47.098 47.098 45.646 1.452 RESID 75 (G): H 7.420 7.420 8.351 -0.931 RESID 76 (D): N 121.520 121.520 127.169 -5.649 RESID 76 (D): HA 4.533 4.533 4.800 -0.267 RESID 76 (D): CA 53.148 53.148 53.497 -0.349 RESID 76 (D): CB 39.714 39.714 39.853 -0.139 RESID 76 (D): H 8.332 8.332 8.327 0.005 RESID 77 (N): N 121.250 121.250 121.017 0.233 RESID 77 (N): HA 4.489 4.489 4.883 -0.394 RESID 77 (N): CA 54.063 54.063 51.901 2.162 RESID 77 (N): CB 40.058 40.058 41.442 -1.384 RESID 77 (N): H 7.725 7.725 7.911 -0.186 RESID 78 (E): N 129.390 129.390 126.809 2.581 RESID 78 (E): HA 4.225 4.225 4.006 0.219 RESID 78 (E): CA 58.888 58.888 60.217 -1.329 RESID 78 (E): CB 29.698 29.698 29.580 0.118 RESID 78 (E): H 9.282 9.282 9.078 0.204 RESID 79 (A): N 116.576 116.576 121.488 -4.912 RESID 79 (A): HA 4.079 4.079 4.138 -0.059 RESID 79 (A): CA 53.222 53.222 55.052 -1.830 RESID 79 (A): CB 19.347 19.347 18.645 0.702 RESID 79 (A): H 8.285 8.285 8.041 0.244 RESID 80 (I): N 116.410 116.410 116.018 0.392 RESID 80 (I): HA 4.043 4.043 3.827 0.216 RESID 80 (I): CA 59.695 59.695 62.809 -3.114 RESID 80 (I): CB 36.642 36.642 37.480 -0.838 RESID 80 (I): H 7.857 7.857 7.672 0.185 RESID 81 (T): N 110.649 110.649 110.991 -0.342 RESID 81 (T): HA 4.079 4.079 4.091 -0.012 RESID 81 (T): CA 63.509 63.509 64.058 -0.549 RESID 81 (T): CB 68.764 68.764 69.443 -0.679 RESID 81 (T): H 7.869 7.869 8.142 -0.273 RESID 82 (Q): N 120.522 120.522 121.894 -1.372 RESID 82 (Q): HA 4.743 4.743 4.638 0.105 RESID 82 (Q): CB 29.184 29.184 30.152 -0.968 RESID 82 (Q): H 8.016 8.016 8.143 -0.127 RESID 83 (E): N 126.907 126.907 124.783 2.124 RESID 83 (E): HA 4.011 4.011 4.223 -0.212 RESID 83 (E): CA 60.736 60.736 59.459 1.277 RESID 83 (E): CB 29.353 29.353 29.200 0.153 RESID 83 (E): H 9.146 9.146 8.985 0.161 RESID 84 (I): N 115.693 115.693 116.206 -0.513 RESID 84 (I): HA 3.764 3.764 3.567 0.197 RESID 84 (I): CA 63.908 63.908 64.419 -0.511 RESID 84 (I): CB 37.762 37.762 37.193 0.570 RESID 84 (I): H 8.460 8.460 7.725 0.735 RESID 85 (V): N 123.415 123.415 120.961 2.454 RESID 85 (V): HA 3.714 3.714 3.696 0.018 RESID 85 (V): CA 65.226 65.226 66.237 -1.011 RESID 85 (V): CB 31.142 31.142 31.046 0.096 RESID 85 (V): H 7.034 7.034 7.711 -0.677 RESID 86 (G): N 110.422 110.422 107.033 3.389 RESID 86 (G): CA 49.167 49.167 47.302 1.865 RESID 86 (G): H 8.139 8.139 7.842 0.297 RESID 87 (C): N 121.087 121.087 120.989 0.098 RESID 87 (C): HA 2.923 2.923 3.910 -0.987 RESID 87 (C): CA 62.064 62.064 62.843 -0.779 RESID 87 (C): CB 25.682 25.682 26.975 -1.293 RESID 87 (C): H 8.052 8.052 8.225 -0.173 RESID 88 (A): N 119.739 119.739 122.537 -2.798 RESID 88 (A): HA 4.109 4.109 3.975 0.134 RESID 88 (A): CA 54.895 54.895 54.887 0.008 RESID 88 (A): CB 17.680 17.680 18.010 -0.330 RESID 88 (A): H 7.230 7.230 8.039 -0.809 RESID 89 (H): N 118.056 118.056 119.061 -1.005 RESID 89 (H): HA 4.172 4.172 4.288 -0.116 RESID 89 (H): CA 59.587 59.587 60.074 -0.487 RESID 89 (H): CB 30.446 30.446 30.159 0.287 RESID 89 (H): H 8.190 8.190 7.899 0.291 RESID 90 (L): N 120.375 120.375 120.082 0.293 RESID 90 (L): HA 3.953 3.953 4.093 -0.140 RESID 90 (L): CA 57.959 57.959 58.693 -0.734 RESID 90 (L): CB 41.434 41.434 41.729 -0.295 RESID 90 (L): H 8.115 8.115 8.277 -0.162 RESID 91 (E): N 119.711 119.711 119.528 0.183 RESID 91 (E): HA 3.801 3.801 3.754 0.047 RESID 91 (E): CA 60.130 60.130 59.829 0.301 RESID 91 (E): CB 29.870 29.870 29.536 0.334 RESID 91 (E): H 9.186 9.186 8.322 0.864 RESID 92 (N): N 116.626 116.626 118.143 -1.517 RESID 92 (N): HA 4.411 4.411 4.383 0.028 RESID 92 (N): CA 56.280 56.280 56.160 0.120 RESID 92 (N): CB 38.464 38.464 38.599 -0.135 RESID 92 (N): H 8.392 8.392 8.053 0.339 RESID 93 (Y): N 121.123 121.123 121.243 -0.120 RESID 93 (Y): HA 4.465 4.465 4.042 0.423 RESID 93 (Y): CA 59.339 59.339 60.995 -1.656 RESID 93 (Y): CB 38.593 38.593 38.093 0.500 RESID 93 (Y): H 7.742 7.742 8.229 -0.487 RESID 94 (A): N 120.589 120.589 121.480 -0.891 RESID 94 (A): HA 3.742 3.742 4.003 -0.261 RESID 94 (A): CA 55.340 55.340 55.301 0.039 RESID 94 (A): CB 17.779 17.779 18.250 -0.471 RESID 94 (A): H 8.811 8.811 8.095 0.716 RESID 95 (L): HA 4.132 4.132 4.083 0.049 RESID 95 (L): CB 40.964 40.964 41.017 -0.053 RESID 95 (L): H 8.345 8.345 7.793 0.552 RESID 96 (K): N 119.704 119.704 119.354 0.350 RESID 96 (K): HA 3.971 3.971 4.040 -0.069 RESID 96 (K): CA 59.877 59.877 59.545 0.332 RESID 96 (K): CB 32.096 32.096 32.292 -0.196 RESID 96 (K): H 8.057 8.057 8.124 -0.067 RESID 97 (M): N 119.269 119.269 118.562 0.707 RESID 97 (M): HA 4.146 4.146 4.257 -0.111 RESID 97 (M): CA 59.020 59.020 59.198 -0.178 RESID 97 (M): CB 32.949 32.949 32.877 0.072 RESID 97 (M): H 7.791 7.791 8.250 -0.459 RESID 98 (F): N 120.493 120.493 121.210 -0.717 RESID 98 (F): HA 3.686 3.686 4.306 -0.620 RESID 98 (F): CA 62.257 62.257 61.756 0.501 RESID 98 (F): CB 39.929 39.929 39.169 0.760 RESID 98 (F): H 8.584 8.584 8.722 -0.138 RESID 99 (L): N 118.196 118.196 119.176 -0.980 RESID 99 (L): HA 3.923 3.923 3.744 0.179 RESID 99 (L): CA 57.670 57.670 58.201 -0.531 RESID 99 (L): CB 41.371 41.371 41.564 -0.193 RESID 99 (L): H 9.148 9.148 8.408 0.740 RESID 100 (Y): N 119.695 119.695 120.216 -0.521 RESID 100 (Y): HA 4.179 4.179 3.976 0.203 RESID 100 (Y): CA 60.511 60.511 61.714 -1.203 RESID 100 (Y): CB 37.397 37.397 38.238 -0.841 RESID 100 (Y): H 7.699 7.699 7.886 -0.187 RESID 101 (A): N 123.078 123.078 120.521 2.557 RESID 101 (A): HA 2.916 2.916 3.681 -0.765 RESID 101 (A): CA 55.042 55.042 54.933 0.109 RESID 101 (A): CB 16.049 16.049 17.496 -1.447 RESID 101 (A): H 7.385 7.385 7.826 -0.441 RESID 102 (D): N 117.073 117.073 118.956 -1.883 RESID 102 (D): HA 4.287 4.287 4.281 0.006 RESID 102 (D): CA 57.049 57.049 57.504 -0.455 RESID 102 (D): CB 42.898 42.898 40.751 2.147 RESID 102 (D): H 8.539 8.539 7.864 0.675 RESID 103 (N): N 116.630 116.630 118.032 -1.402 RESID 103 (N): HA 4.264 4.264 4.343 -0.079 RESID 103 (N): CA 56.386 56.386 56.296 0.090 RESID 103 (N): CB 38.332 38.332 38.589 -0.257 RESID 103 (N): H 7.970 7.970 8.333 -0.363 RESID 104 (E): N 118.811 118.811 119.672 -0.861 RESID 104 (E): HA 3.619 3.619 3.846 -0.227 RESID 104 (E): CA 58.982 58.982 59.277 -0.295 RESID 104 (E): H 7.474 7.474 7.805 -0.331 RESID 105 (D): N 120.013 120.013 119.473 0.540 RESID 105 (D): HA 3.818 3.818 4.413 -0.595 RESID 105 (D): CA 57.508 57.508 56.773 0.735 RESID 105 (D): CB 43.738 43.738 40.896 2.842 RESID 105 (D): H 8.212 8.212 7.854 0.358 RESID 106 (R): N 116.747 116.747 119.458 -2.711 RESID 106 (R): HA 3.804 3.804 4.117 -0.313 RESID 106 (R): CA 59.150 59.150 58.217 0.933 RESID 106 (R): CB 30.083 30.083 30.120 -0.038 RESID 106 (R): H 8.532 8.532 7.682 0.850 RESID 107 (A): N 119.388 119.388 118.405 0.983 RESID 107 (A): HA 4.232 4.232 4.119 0.113 RESID 107 (A): CA 51.407 51.407 53.152 -1.745 RESID 107 (A): CB 18.572 18.572 19.242 -0.670 RESID 107 (A): H 7.302 7.302 7.813 -0.511 RESID 108 (G): N 108.840 108.840 104.810 4.030 RESID 108 (G): CA 45.735 45.735 44.494 1.241 RESID 108 (G): H 7.905 7.905 7.568 0.337 RESID 109 (R): N 121.140 121.140 120.779 0.361 RESID 109 (R): HA 4.126 4.126 3.826 0.300 RESID 109 (R): CA 55.361 55.361 55.429 -0.068 RESID 109 (R): H 7.642 7.642 7.129 0.513 RESID 110 (F): N 119.534 119.534 121.338 -1.804 RESID 110 (F): HA 4.950 4.950 4.802 0.148 RESID 110 (F): CA 55.415 55.415 56.756 -1.341 RESID 110 (F): H 7.644 7.644 8.024 -0.380 RESID 111 (H): N 116.408 116.408 120.126 -3.718 RESID 111 (H): HA 4.757 4.757 4.871 -0.114 RESID 111 (H): CB 32.022 32.022 33.798 -1.776 RESID 111 (H): H 6.789 6.789 8.023 -1.234 RESID 112 (K): N 119.836 119.836 120.801 -0.965 RESID 112 (K): HA 4.059 4.059 4.121 -0.062 RESID 112 (K): H 8.267 8.267 8.885 -0.618 RESID 113 (N): N 118.047 118.047 118.823 -0.776 RESID 113 (N): HA 4.737 4.737 4.556 0.181 RESID 113 (N): CB 38.295 38.295 37.945 0.350 RESID 113 (N): H 8.831 8.831 8.377 0.454 RESID 114 (M): N 119.081 119.081 119.714 -0.633 RESID 114 (M): HA 4.379 4.379 4.016 0.363 RESID 114 (M): CA 58.194 58.194 59.574 -1.380 RESID 114 (M): H 8.520 8.520 7.716 0.804 RESID 115 (I): N 125.193 125.193 119.062 6.131 RESID 115 (I): HA 3.651 3.651 4.056 -0.405 RESID 115 (I): CA 66.869 66.869 63.487 3.382 RESID 115 (I): CB 39.162 39.162 36.493 2.669 RESID 115 (I): H 7.737 7.737 8.115 -0.378 RESID 116 (K): N 118.190 118.190 120.645 -2.455 RESID 116 (K): HA 4.150 4.150 4.023 0.127 RESID 116 (K): CA 59.379 59.379 60.585 -1.206 RESID 116 (K): CB 32.097 32.097 32.263 -0.166 RESID 116 (K): H 8.393 8.393 8.189 0.204 RESID 117 (S): N 117.471 117.471 116.364 1.107 RESID 117 (S): HA 4.096 4.096 4.295 -0.199 RESID 117 (S): CA 63.167 63.167 61.551 1.616 RESID 117 (S): CB 63.135 63.135 62.294 0.841 RESID 117 (S): H 8.138 8.138 8.725 -0.587 RESID 118 (F): N 121.885 121.885 122.060 -0.175 RESID 118 (F): HA 4.408 4.408 4.385 0.023 RESID 118 (F): CA 61.176 61.176 61.790 -0.614 RESID 118 (F): CB 38.889 38.889 38.316 0.573 RESID 118 (F): H 8.168 8.168 7.688 0.480 RESID 119 (Y): N 118.356 118.356 120.593 -2.237 RESID 119 (Y): HA 3.935 3.935 4.134 -0.199 RESID 119 (Y): CA 62.261 62.261 62.846 -0.585 RESID 119 (Y): CB 38.498 38.498 38.748 -0.250 RESID 119 (Y): H 8.693 8.693 8.931 -0.238 RESID 120 (T): N 117.468 117.468 116.324 1.144 RESID 120 (T): HA 3.705 3.705 3.981 -0.276 RESID 120 (T): CA 67.393 67.393 66.990 0.403 RESID 120 (T): CB 68.041 68.041 68.296 -0.255 RESID 120 (T): H 9.582 9.582 8.790 0.792 RESID 121 (A): N 124.210 124.210 124.259 -0.049 RESID 121 (A): HA 3.940 3.940 3.990 -0.050 RESID 121 (A): CA 56.508 56.508 55.479 1.029 RESID 121 (A): CB 17.325 17.325 18.051 -0.726 RESID 121 (A): H 8.444 8.444 8.422 0.022 RESID 122 (S): N 111.334 111.334 114.553 -3.219 RESID 122 (S): HA 4.009 4.009 4.107 -0.098 RESID 122 (S): CA 62.531 62.531 61.318 1.213 RESID 122 (S): CB 63.051 63.051 63.046 0.005 RESID 122 (S): H 7.724 7.724 7.915 -0.191 RESID 123 (L): N 122.307 122.307 123.253 -0.946 RESID 123 (L): HA 4.092 4.092 4.102 -0.010 RESID 123 (L): CA 57.100 57.100 58.303 -1.203 RESID 123 (L): CB 41.615 41.615 41.835 -0.220 RESID 123 (L): H 7.507 7.507 7.605 -0.098 RESID 124 (L): N 117.851 117.851 120.202 -2.351 RESID 124 (L): HA 3.935 3.935 3.863 0.072 RESID 124 (L): CA 56.967 56.967 58.236 -1.270 RESID 124 (L): CB 41.832 41.832 41.935 -0.103 RESID 124 (L): H 8.457 8.457 8.019 0.438 RESID 125 (I): N 118.695 118.695 119.691 -0.996 RESID 125 (I): HA 3.718 3.718 3.412 0.306 RESID 125 (I): CA 65.097 65.097 65.740 -0.644 RESID 125 (I): CB 36.775 36.775 37.427 -0.652 RESID 125 (I): H 7.766 7.766 7.974 -0.208 RESID 126 (D): N 117.428 117.428 120.171 -2.743 RESID 126 (D): HA 4.128 4.128 4.194 -0.066 RESID 126 (D): CA 57.998 57.998 57.404 0.594 RESID 126 (D): CB 39.372 39.372 39.952 -0.580 RESID 126 (D): H 7.288 7.288 7.944 -0.656 RESID 127 (V): N 120.003 120.003 117.966 2.037 RESID 127 (V): HA 2.992 2.992 3.480 -0.488 RESID 127 (V): CA 65.615 65.615 65.430 0.185 RESID 127 (V): CB 30.498 30.498 31.499 -1.001 RESID 127 (V): H 7.366 7.366 7.413 -0.047 RESID 128 (I): N 117.743 117.743 117.392 0.351 RESID 128 (I): HA 3.956 3.956 4.007 -0.051 RESID 128 (I): CA 64.219 64.219 64.213 0.006 RESID 128 (I): CB 37.930 37.930 37.975 -0.045 RESID 128 (I): H 7.727 7.727 7.362 0.365 RESID 129 (T): N 114.535 114.535 115.031 -0.496 RESID 129 (T): HA 4.638 4.638 4.005 0.633 RESID 129 (T): CA 64.808 64.808 66.257 -1.448 RESID 129 (T): CB 69.759 69.759 68.738 1.021 RESID 129 (T): H 7.873 7.873 7.798 0.075 RESID 130 (V): N 118.351 118.351 119.378 -1.027 RESID 130 (V): HA 4.014 4.014 3.695 0.319 RESID 130 (V): CA 64.220 64.220 64.904 -0.684 RESID 130 (V): CB 31.307 31.307 30.714 0.593 RESID 130 (V): H 8.381 8.381 7.510 0.871 RESID 131 (F): N 117.227 117.227 119.565 -2.338 RESID 131 (F): HA 4.567 4.567 4.375 0.192 RESID 131 (F): CA 57.840 57.840 59.303 -1.464 RESID 131 (F): CB 39.029 39.029 38.971 0.058 RESID 131 (F): H 7.638 7.638 7.605 0.033 RESID 132 (G): N 106.811 106.811 107.018 -0.207 RESID 132 (G): CA 43.921 43.921 45.387 -1.466 RESID 132 (G): H 7.433 7.433 8.253 -0.820 RESID 133 (E): N 119.340 119.340 119.789 -0.449 RESID 133 (E): HA 4.082 4.082 4.530 -0.448 RESID 133 (E): CA 56.504 56.504 55.299 1.205 RESID 133 (E): CB 30.184 30.184 30.137 0.047 RESID 133 (E): H 8.278 8.278 8.331 -0.053 RESID 134 (L): N 122.134 122.134 123.820 -1.686 RESID 134 (L): HA 4.405 4.405 4.602 -0.197 RESID 134 (L): CA 54.169 54.169 54.318 -0.149 RESID 134 (L): CB 43.997 43.997 43.425 0.572 RESID 134 (L): H 8.410 8.410 8.345 0.065 RESID 135 (T): N 112.032 112.032 116.466 -4.434 RESID 135 (T): HA 4.220 4.220 4.517 -0.297 RESID 135 (T): CA 60.449 60.449 59.326 1.123 RESID 135 (T): CB 70.386 70.386 70.646 -0.260 RESID 135 (T): H 8.192 8.192 8.185 0.007 RESID 136 (D): N 121.429 121.429 124.132 -2.703 RESID 136 (D): HA 4.191 4.191 4.385 -0.194 RESID 136 (D): CA 57.415 57.415 57.131 0.284 RESID 136 (D): CB 40.518 40.518 40.681 -0.163 RESID 136 (D): H 8.793 8.793 8.810 -0.017 RESID 137 (E): N 117.727 117.727 119.429 -1.702 RESID 137 (E): HA 3.670 3.670 3.989 -0.319 RESID 137 (E): CA 59.503 59.503 59.664 -0.161 RESID 137 (E): CB 29.175 29.175 28.915 0.260 RESID 137 (E): H 8.427 8.427 7.786 0.641 RESID 138 (N): N 118.528 118.528 117.343 1.185 RESID 138 (N): HA 4.488 4.488 4.386 0.102 RESID 138 (N): CA 55.536 55.536 56.251 -0.715 RESID 138 (N): CB 37.903 37.903 37.679 0.224 RESID 138 (N): H 7.504 7.504 8.266 -0.762 RESID 139 (V): N 122.269 122.269 120.443 1.826 RESID 139 (V): HA 3.383 3.383 3.524 -0.141 RESID 139 (V): CA 67.168 67.168 66.722 0.446 RESID 139 (V): CB 31.765 31.765 31.304 0.461 RESID 139 (V): H 8.249 8.249 7.944 0.305 RESID 140 (K): HA 3.947 3.947 3.886 0.061 RESID 140 (K): CA 59.691 59.691 59.800 -0.109 RESID 140 (K): CB 32.044 32.044 32.092 -0.048 RESID 140 (K): H 7.994 7.994 8.351 -0.357 RESID 141 (H): N 117.389 117.389 119.071 -1.682 RESID 141 (H): HA 4.296 4.296 4.119 0.177 RESID 141 (H): CA 57.657 57.657 59.735 -2.078 RESID 141 (H): CB 28.500 28.500 30.048 -1.548 RESID 141 (H): H 8.491 8.491 8.552 -0.061 RESID 142 (R): HA 3.728 3.728 3.905 -0.177 RESID 142 (R): CA 61.356 61.356 59.979 1.377 RESID 142 (R): H 8.529 8.529 8.515 0.014 RESID 143 (K): N 117.710 117.710 118.290 -0.580 RESID 143 (K): HA 4.050 4.050 3.492 0.558 RESID 143 (K): CA 59.368 59.368 58.642 0.726 RESID 143 (K): CB 32.794 32.794 31.449 1.345 RESID 143 (K): H 7.664 7.664 7.518 0.146 RESID 144 (Y): HA 4.275 4.275 3.713 0.562 RESID 144 (Y): CA 62.445 62.445 61.454 0.991 RESID 144 (Y): CB 39.542 39.542 38.138 1.404 RESID 144 (Y): H 8.269 8.269 7.821 0.448 RESID 145 (A): N 118.744 118.744 120.712 -1.968 RESID 145 (A): HA 3.667 3.667 3.729 -0.062 RESID 145 (A): CA 54.777 54.777 54.865 -0.088 RESID 145 (A): CB 18.761 18.761 18.142 0.619 RESID 145 (A): H 8.825 8.825 8.279 0.546 RESID 146 (R): N 116.092 116.092 119.630 -3.538 RESID 146 (R): HA 3.865 3.865 4.055 -0.190 RESID 146 (R): CA 59.666 59.666 59.041 0.625 RESID 146 (R): CB 30.400 30.400 29.589 0.811 RESID 146 (R): H 8.024 8.024 7.940 0.084 RESID 147 (W): N 119.666 119.666 118.501 1.165 RESID 147 (W): HA 4.224 4.224 4.471 -0.247 RESID 147 (W): CA 60.996 60.996 58.103 2.893 RESID 147 (W): CB 28.593 28.593 28.336 0.257 RESID 147 (W): H 8.014 8.014 7.580 0.434 RESID 148 (K): N 118.775 118.775 120.463 -1.688 RESID 148 (K): HA 3.212 3.212 3.696 -0.484 RESID 148 (K): CA 58.399 58.399 59.519 -1.119 RESID 148 (K): CB 30.846 30.846 31.683 -0.838 RESID 148 (K): H 8.619 8.619 7.911 0.708 RESID 149 (A): HA 3.889 3.889 3.997 -0.108 RESID 149 (A): CA 55.906 55.906 55.548 0.358 RESID 149 (A): CB 18.443 18.443 18.303 0.140 RESID 149 (A): H 7.813 7.813 8.197 -0.384 RESID 150 (T): N 112.174 112.174 116.289 -4.115 RESID 150 (T): HA 3.721 3.721 4.088 -0.367 RESID 150 (T): CA 66.282 66.282 67.831 -1.549 RESID 150 (T): CB 68.853 68.853 68.960 -0.107 RESID 150 (T): H 7.232 7.232 7.861 -0.629 RESID 151 (Y): N 123.353 123.353 123.405 -0.052 RESID 151 (Y): HA 4.005 4.005 4.108 -0.103 RESID 151 (Y): CA 60.334 60.334 62.419 -2.085 RESID 151 (Y): CB 38.246 38.246 38.358 -0.112 RESID 151 (Y): H 8.513 8.513 8.435 0.078 RESID 152 (I): N 119.933 119.933 118.497 1.436 RESID 152 (I): HA 2.789 2.789 3.485 -0.696 RESID 152 (I): CA 65.885 65.885 65.506 0.379 RESID 152 (I): CB 38.194 38.194 37.834 0.360 RESID 152 (I): H 8.860 8.860 8.255 0.605 RESID 153 (H): N 117.221 117.221 119.511 -2.290 RESID 153 (H): HA 3.957 3.957 4.128 -0.171 RESID 153 (H): CA 60.290 60.290 60.662 -0.372 RESID 153 (H): CB 30.363 30.363 29.745 0.618 RESID 153 (H): H 7.757 7.757 8.620 -0.863 RESID 154 (N): N 117.429 117.429 117.746 -0.317 RESID 154 (N): HA 4.124 4.124 4.296 -0.172 RESID 154 (N): CA 55.977 55.977 55.871 0.106 RESID 154 (N): CB 37.579 37.579 38.569 -0.990 RESID 154 (N): H 8.355 8.355 8.551 -0.196 RESID 155 (C): N 118.306 118.306 119.906 -1.600 RESID 155 (C): HA 3.881 3.881 3.887 -0.006 RESID 155 (C): CA 64.039 64.039 62.871 1.168 RESID 155 (C): CB 26.124 26.124 26.777 -0.653 RESID 155 (C): H 8.020 8.020 7.807 0.213 RESID 156 (L): N 118.448 118.448 120.108 -1.660 RESID 156 (L): HA 3.944 3.944 3.901 0.043 RESID 156 (L): CA 57.844 57.844 57.695 0.149 RESID 156 (L): CB 40.196 40.196 41.609 -1.413 RESID 156 (L): H 8.139 8.139 8.228 -0.089 RESID 157 (K): N 120.180 120.180 121.145 -0.965 RESID 157 (K): HA 3.896 3.896 3.873 0.023 RESID 157 (K): CA 58.474 58.474 58.952 -0.478 RESID 157 (K): CB 31.852 31.852 32.162 -0.310 RESID 157 (K): H 7.912 7.912 7.960 -0.048 RESID 158 (N): N 115.220 115.220 114.620 0.600 RESID 158 (N): HA 4.730 4.730 4.722 0.008 RESID 158 (N): CB 39.411 39.411 38.943 0.468 RESID 158 (N): H 7.422 7.422 7.766 -0.344 RESID 159 (G): N 108.815 108.815 108.350 0.465 RESID 159 (G): CA 46.296 46.296 45.603 0.693 RESID 159 (G): H 7.752 7.752 7.821 -0.069 RESID 160 (E): N 119.601 119.601 119.750 -0.149 RESID 160 (E): HA 4.421 4.421 4.604 -0.183 RESID 160 (E): CA 54.102 54.102 54.523 -0.421 RESID 160 (E): CB 31.969 31.969 32.575 -0.606 RESID 160 (E): H 8.174 8.174 8.304 -0.130 RESID 161 (T): N 120.600 120.600 118.912 1.688 RESID 161 (T): HA 4.341 4.341 4.426 -0.085 RESID 161 (T): CB 69.624 69.624 68.776 0.848 RESID 161 (T): H 8.714 8.714 8.289 0.425 RESID 162 (P): HA 4.277 4.277 4.465 -0.188 RESID 162 (P): CA 61.790 61.790 62.486 -0.696 RESID 162 (P): CB 31.178 31.178 31.986 -0.808 N HA C CA CB H RESID 3 (A): -2.499 -0.393 ----- 0.422 -1.251 0.064 RESID 4 (L): 0.600 -0.200 ----- -0.226 -0.511 -0.295 RESID 5 (A): 3.351 0.009 ----- -0.057 -0.588 0.533 RESID 6 (P): ----- -0.168 ----- -0.065 -0.197 ----- RESID 7 (L): -0.601 -0.291 ----- 1.174 -0.759 0.175 RESID 8 (P): ----- 0.107 ----- ----- ----- ----- RESID 9 (P): ----- -0.109 ----- -0.934 -0.564 ----- RESID 10 (L): 0.648 -0.852 ----- -0.028 0.101 -0.162 RESID 11 (P): ----- -0.150 ----- -0.504 0.858 ----- RESID 12 (A): 2.698 -0.061 ----- 0.287 -0.935 0.059 RESID 13 (Q): -1.336 -0.134 ----- 0.386 -0.018 1.051 RESID 14 (F): -1.600 0.127 ----- -3.247 -1.605 0.285 RESID 15 (K): -0.122 -0.109 ----- 0.363 -0.286 -0.538 RESID 16 (S): -2.389 0.103 ----- -0.206 -0.055 0.584 RESID 17 (I): -2.989 1.181 ----- -0.956 0.923 0.524 RESID 18 (Q): 0.394 -0.091 ----- 0.138 0.622 -0.318 RESID 19 (H): 0.857 0.262 ----- -0.886 0.288 1.178 RESID 20 (H): 5.466 -0.376 ----- 1.763 0.237 0.961 RESID 21 (L): 1.516 -0.044 ----- -0.878 0.293 -0.002 RESID 22 (R): 1.755 0.239 ----- -0.250 -0.251 -0.067 RESID 23 (T): 0.807 -0.025 ----- 0.228 -0.387 0.200 RESID 24 (A): 0.752 -0.042 ----- 1.101 0.942 0.039 RESID 25 (Q): -1.453 0.396 ----- -1.028 0.054 -0.651 RESID 26 (E): -2.003 0.035 ----- -0.946 -0.469 0.763 RESID 27 (H): -3.172 0.128 ----- -1.187 -0.504 -0.984 RESID 28 (D): 4.481 -0.104 ----- 1.581 -0.549 -1.103 RESID 29 (K): -4.517 0.257 ----- -1.826 0.153 0.466 RESID 30 (R): 0.369 -0.036 ----- 0.420 0.962 0.104 RESID 31 (D): -6.496 -0.329 ----- 1.538 -2.915 0.229 RESID 32 (P): ----- -0.086 ----- -0.839 0.088 ----- RESID 33 (V): -2.355 -0.175 ----- -0.111 -0.507 -0.262 RESID 34 (V): 0.558 -0.278 ----- 0.315 1.397 -1.786 RESID 35 (A): -1.122 -0.117 ----- 0.840 0.927 0.251 RESID 36 (Y): -2.841 -0.126 ----- -0.573 -0.330 0.081 RESID 37 (Y): -0.331 -0.085 ----- 1.389 -0.232 0.268 RESID 38 (C): -3.334 0.373 ----- 0.211 0.448 0.055 RESID 39 (R): -1.962 -0.124 ----- 0.647 ----- -1.278 RESID 40 (L): 1.610 -0.053 ----- 0.310 0.702 0.800 RESID 41 (Y): -1.144 -0.172 ----- 0.504 0.967 0.699 RESID 42 (A): 1.223 -0.133 ----- 0.729 0.055 0.314 RESID 43 (M): -0.603 -0.094 ----- -1.305 ----- 0.186 RESID 44 (Q): -0.875 -0.037 ----- -0.125 -0.482 0.396 RESID 45 (T): 4.926 -0.327 ----- 1.228 -0.452 0.330 RESID 46 (G): -0.211 ----- ----- -0.179 ----- 0.423 RESID 47 (M): -1.929 -0.706 ----- 0.296 0.667 -0.015 RESID 48 (K): -3.174 0.019 ----- -0.935 0.058 -0.734 RESID 49 (I): 4.082 -0.164 ----- 1.016 0.376 0.096 RESID 50 (D): -3.103 -0.360 ----- 2.226 -1.304 0.184 RESID 51 (S): -5.788 0.229 ----- -4.046 0.515 -0.306 RESID 52 (K): 2.114 -0.043 ----- ----- 2.423 1.001 RESID 53 (T): 2.901 -0.530 ----- 2.942 -2.839 1.442 RESID 54 (P): ----- -0.064 ----- 0.878 -0.217 ----- RESID 55 (E): -2.177 -0.193 ----- 0.665 -0.438 0.704 RESID 56 (C): 1.181 -0.209 ----- 0.344 -0.236 -1.164 RESID 57 (R): -1.500 -0.062 ----- 0.275 ----- -0.350 RESID 58 (K): 0.546 -0.013 ----- 0.256 0.221 0.714 RESID 59 (F): -1.573 -0.442 ----- 1.315 0.491 0.073 RESID 60 (L): -2.344 -0.015 ----- -0.391 -0.555 -0.498 RESID 61 (S): -0.340 0.115 ----- -0.097 -0.290 -0.187 RESID 62 (K): -1.570 0.161 ----- -2.013 -1.323 -0.610 RESID 63 (L): 1.884 -0.000 ----- -0.072 -0.583 0.022 RESID 64 (M): 2.527 0.059 ----- 0.372 -0.108 0.103 RESID 65 (D): -1.556 -0.233 ----- 0.407 -0.730 -0.191 RESID 66 (Q): 0.406 0.087 ----- ----- -0.584 -0.098 RESID 67 (L): -0.473 -0.009 ----- 0.544 ----- 0.479 RESID 68 (E): -1.397 0.006 ----- -0.346 -0.028 0.360 RESID 69 (A): -0.935 0.097 ----- -0.221 0.059 -0.509 RESID 70 (L): 1.530 0.129 ----- 0.034 0.947 0.685 RESID 71 (K): ----- -0.308 ----- ----- -0.172 0.832 RESID 72 (K): -1.138 -0.022 ----- 0.298 ----- -0.557 RESID 73 (Q): 0.849 -0.038 ----- -0.294 0.268 -0.015 RESID 74 (L): 1.552 0.116 ----- -0.951 -0.302 0.158 RESID 75 (G): -0.585 ----- ----- 1.452 ----- -0.931 RESID 76 (D): -5.649 -0.267 ----- -0.349 -0.139 0.005 RESID 77 (N): 0.233 -0.394 ----- 2.162 -1.384 -0.186 RESID 78 (E): 2.581 0.219 ----- -1.329 0.118 0.204 RESID 79 (A): -4.912 -0.059 ----- -1.830 0.702 0.244 RESID 80 (I): 0.392 0.216 ----- -3.114 -0.838 0.185 RESID 81 (T): -0.342 -0.012 ----- -0.549 -0.679 -0.273 RESID 82 (Q): -1.372 0.105 ----- ----- -0.968 -0.127 RESID 83 (E): 2.124 -0.212 ----- 1.277 0.153 0.161 RESID 84 (I): -0.513 0.197 ----- -0.511 0.570 0.735 RESID 85 (V): 2.454 0.018 ----- -1.011 0.096 -0.677 RESID 86 (G): 3.389 ----- ----- 1.865 ----- 0.297 RESID 87 (C): 0.098 -0.987 ----- -0.779 -1.293 -0.173 RESID 88 (A): -2.798 0.134 ----- 0.008 -0.330 -0.809 RESID 89 (H): -1.005 -0.116 ----- -0.487 0.287 0.291 RESID 90 (L): 0.293 -0.140 ----- -0.734 -0.295 -0.162 RESID 91 (E): 0.183 0.047 ----- 0.301 0.334 0.864 RESID 92 (N): -1.517 0.028 ----- 0.120 -0.135 0.339 RESID 93 (Y): -0.120 0.423 ----- -1.656 0.500 -0.487 RESID 94 (A): -0.891 -0.261 ----- 0.039 -0.471 0.716 RESID 95 (L): ----- 0.049 ----- ----- -0.053 0.552 RESID 96 (K): 0.350 -0.069 ----- 0.332 -0.196 -0.067 RESID 97 (M): 0.707 -0.111 ----- -0.178 0.072 -0.459 RESID 98 (F): -0.717 -0.620 ----- 0.501 0.760 -0.138 RESID 99 (L): -0.980 0.179 ----- -0.531 -0.193 0.740 RESID 100 (Y): -0.521 0.203 ----- -1.203 -0.841 -0.187 RESID 101 (A): 2.557 -0.765 ----- 0.109 -1.447 -0.441 RESID 102 (D): -1.883 0.006 ----- -0.455 2.147 0.675 RESID 103 (N): -1.402 -0.079 ----- 0.090 -0.257 -0.363 RESID 104 (E): -0.861 -0.227 ----- -0.295 ----- -0.331 RESID 105 (D): 0.540 -0.595 ----- 0.735 2.842 0.358 RESID 106 (R): -2.711 -0.313 ----- 0.933 -0.038 0.850 RESID 107 (A): 0.983 0.113 ----- -1.745 -0.670 -0.511 RESID 108 (G): 4.030 ----- ----- 1.241 ----- 0.337 RESID 109 (R): 0.361 0.300 ----- -0.068 ----- 0.513 RESID 110 (F): -1.804 0.148 ----- -1.341 ----- -0.380 RESID 111 (H): -3.718 -0.114 ----- ----- -1.776 -1.234 RESID 112 (K): -0.965 -0.062 ----- ----- ----- -0.618 RESID 113 (N): -0.776 0.181 ----- ----- 0.350 0.454 RESID 114 (M): -0.633 0.363 ----- -1.380 ----- 0.804 RESID 115 (I): 6.131 -0.405 ----- 3.382 2.669 -0.378 RESID 116 (K): -2.455 0.127 ----- -1.206 -0.166 0.204 RESID 117 (S): 1.107 -0.199 ----- 1.616 0.841 -0.587 RESID 118 (F): -0.175 0.023 ----- -0.614 0.573 0.480 RESID 119 (Y): -2.237 -0.199 ----- -0.585 -0.250 -0.238 RESID 120 (T): 1.144 -0.276 ----- 0.403 -0.255 0.792 RESID 121 (A): -0.049 -0.050 ----- 1.029 -0.726 0.022 RESID 122 (S): -3.219 -0.098 ----- 1.213 0.005 -0.191 RESID 123 (L): -0.946 -0.010 ----- -1.203 -0.220 -0.098 RESID 124 (L): -2.351 0.072 ----- -1.270 -0.103 0.438 RESID 125 (I): -0.996 0.306 ----- -0.644 -0.652 -0.208 RESID 126 (D): -2.743 -0.066 ----- 0.594 -0.580 -0.656 RESID 127 (V): 2.037 -0.488 ----- 0.185 -1.001 -0.047 RESID 128 (I): 0.351 -0.051 ----- 0.006 -0.045 0.365 RESID 129 (T): -0.496 0.633 ----- -1.448 1.021 0.075 RESID 130 (V): -1.027 0.319 ----- -0.684 0.593 0.871 RESID 131 (F): -2.338 0.192 ----- -1.464 0.058 0.033 RESID 132 (G): -0.207 ----- ----- -1.466 ----- -0.820 RESID 133 (E): -0.449 -0.448 ----- 1.205 0.047 -0.053 RESID 134 (L): -1.686 -0.197 ----- -0.149 0.572 0.065 RESID 135 (T): -4.434 -0.297 ----- 1.123 -0.260 0.007 RESID 136 (D): -2.703 -0.194 ----- 0.284 -0.163 -0.017 RESID 137 (E): -1.702 -0.319 ----- -0.161 0.260 0.641 RESID 138 (N): 1.185 0.102 ----- -0.715 0.224 -0.762 RESID 139 (V): 1.826 -0.141 ----- 0.446 0.461 0.305 RESID 140 (K): ----- 0.061 ----- -0.109 -0.048 -0.357 RESID 141 (H): -1.682 0.177 ----- -2.078 -1.548 -0.061 RESID 142 (R): ----- -0.177 ----- 1.377 ----- 0.014 RESID 143 (K): -0.580 0.558 ----- 0.726 1.345 0.146 RESID 144 (Y): ----- 0.562 ----- 0.991 1.404 0.448 RESID 145 (A): -1.968 -0.062 ----- -0.088 0.619 0.546 RESID 146 (R): -3.538 -0.190 ----- 0.625 0.811 0.084 RESID 147 (W): 1.165 -0.247 ----- 2.893 0.257 0.434 RESID 148 (K): -1.688 -0.484 ----- -1.119 -0.838 0.708 RESID 149 (A): ----- -0.108 ----- 0.358 0.140 -0.384 RESID 150 (T): -4.115 -0.367 ----- -1.549 -0.107 -0.629 RESID 151 (Y): -0.052 -0.103 ----- -2.085 -0.112 0.078 RESID 152 (I): 1.436 -0.696 ----- 0.379 0.360 0.605 RESID 153 (H): -2.290 -0.171 ----- -0.372 0.618 -0.863 RESID 154 (N): -0.317 -0.172 ----- 0.106 -0.990 -0.196 RESID 155 (C): -1.600 -0.006 ----- 1.168 -0.653 0.213 RESID 156 (L): -1.660 0.043 ----- 0.149 -1.413 -0.089 RESID 157 (K): -0.965 0.023 ----- -0.478 -0.310 -0.048 RESID 158 (N): 0.600 0.008 ----- ----- 0.468 -0.344 RESID 159 (G): 0.465 ----- ----- 0.693 ----- -0.069 RESID 160 (E): -0.149 -0.183 ----- -0.421 -0.606 -0.130 RESID 161 (T): 1.688 -0.085 ----- ----- 0.848 0.425 RESID 162 (P): ----- -0.188 ----- -0.696 -0.808 ----- DATA CS_STAT_INFO N RMS: 2.198 ppm Count: 148 Average Difference: 0.451 +/- 2.159 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 167 Average Difference: 0.057 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 150 Average Difference: 0.040 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 143 Average Difference: 0.067 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 154 Average Difference: -0.047 +/- 0.533 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 124.320 1.574 RESID 2 (A): HA 4.192 4.192 4.427 -0.235 RESID 2 (A): CA 52.096 52.096 52.131 -0.035 RESID 2 (A): CB 19.072 19.072 19.563 -0.491 RESID 2 (A): H 8.413 8.413 8.371 0.042 RESID 3 (A): N 123.543 123.543 123.876 -0.333 RESID 3 (A): HA 4.226 4.226 4.610 -0.384 RESID 3 (A): CA 51.943 51.943 51.546 0.397 RESID 3 (A): CB 18.992 18.992 20.059 -1.067 RESID 3 (A): H 8.233 8.233 8.343 -0.110 RESID 4 (L): N 121.641 121.641 122.204 -0.563 RESID 4 (L): HA 4.284 4.284 4.512 -0.228 RESID 4 (L): CA 53.885 53.885 53.888 -0.003 RESID 4 (L): CB 42.307 42.307 42.719 -0.412 RESID 4 (L): H 8.114 8.114 8.437 -0.323 RESID 5 (A): N 128.329 128.329 124.438 3.891 RESID 5 (A): HA 4.453 4.453 4.365 0.088 RESID 5 (A): CA 50.164 50.164 50.490 -0.326 RESID 5 (A): CB 17.687 17.687 18.389 -0.702 RESID 5 (A): H 8.623 8.623 8.224 0.399 RESID 6 (P): HA 4.274 4.274 4.463 -0.189 RESID 6 (P): CA 62.403 62.403 62.727 -0.324 RESID 6 (P): CB 32.105 32.105 32.426 -0.321 RESID 7 (L): N 122.228 122.228 122.371 -0.143 RESID 7 (L): HA 4.324 4.324 4.774 -0.450 RESID 7 (L): CA 52.914 52.914 51.807 1.107 RESID 7 (L): CB 40.952 40.952 43.049 -2.097 RESID 7 (L): H 8.264 8.264 8.257 0.007 RESID 8 (P): HA 4.745 4.745 4.701 0.044 RESID 9 (P): HA 4.200 4.200 4.264 -0.064 RESID 9 (P): CA 62.648 62.648 63.417 -0.769 RESID 9 (P): CB 31.646 31.646 32.181 -0.535 RESID 10 (L): N 125.824 125.824 125.179 0.645 RESID 10 (L): HA 3.742 3.742 4.220 -0.478 RESID 10 (L): CA 53.064 53.064 53.355 -0.291 RESID 10 (L): CB 42.980 42.980 42.533 0.447 RESID 10 (L): H 8.172 8.172 8.243 -0.071 RESID 11 (P): HA 4.175 4.175 4.220 -0.045 RESID 11 (P): CA 62.124 62.124 62.403 -0.279 RESID 11 (P): CB 32.442 32.442 32.052 0.390 RESID 12 (A): N 128.292 128.292 125.597 2.695 RESID 12 (A): HA 3.920 3.920 3.953 -0.033 RESID 12 (A): CA 55.057 55.057 54.618 0.439 RESID 12 (A): CB 17.918 17.918 18.558 -0.641 RESID 12 (A): H 8.851 8.851 8.466 0.385 RESID 13 (Q): N 115.075 115.075 117.509 -2.434 RESID 13 (Q): HA 4.024 4.024 4.023 0.001 RESID 13 (Q): CA 58.436 58.436 58.310 0.126 RESID 13 (Q): CB 28.058 28.058 28.328 -0.270 RESID 13 (Q): H 9.448 9.448 8.254 1.194 RESID 14 (F): N 116.832 116.832 115.321 1.511 RESID 14 (F): HA 4.865 4.865 4.649 0.216 RESID 14 (F): CA 52.224 52.224 55.151 -2.927 RESID 14 (F): CB 36.841 36.841 37.358 -0.518 RESID 14 (F): H 7.970 7.970 7.283 0.687 RESID 15 (K): N 120.886 120.886 120.393 0.493 RESID 15 (K): HA 3.852 3.852 3.947 -0.095 RESID 15 (K): CA 60.248 60.248 59.662 0.586 RESID 15 (K): CB 32.137 32.137 32.354 -0.217 RESID 15 (K): H 7.358 7.358 7.607 -0.249 RESID 16 (S): N 111.755 111.755 114.681 -2.926 RESID 16 (S): HA 4.321 4.321 4.340 -0.019 RESID 16 (S): CA 61.099 61.099 61.408 -0.309 RESID 16 (S): CB 62.700 62.700 63.172 -0.472 RESID 16 (S): H 8.733 8.733 8.208 0.525 RESID 17 (I): N 113.676 113.676 113.875 -0.199 RESID 17 (I): HA 6.002 6.002 4.913 1.089 RESID 17 (I): CA 60.675 60.675 60.624 0.051 RESID 17 (I): CB 37.907 37.907 36.516 1.391 RESID 17 (I): H 7.692 7.692 8.154 -0.462 RESID 18 (Q): N 122.213 122.213 122.434 -0.221 RESID 18 (Q): HA 3.875 3.875 3.916 -0.041 RESID 18 (Q): CA 59.886 59.886 59.623 0.263 RESID 18 (Q): CB 29.027 29.027 28.642 0.385 RESID 18 (Q): H 7.810 7.810 7.657 0.153 RESID 19 (H): N 118.333 118.333 116.838 1.495 RESID 19 (H): HA 4.547 4.547 4.370 0.177 RESID 19 (H): CA 58.358 58.358 59.616 -1.258 RESID 19 (H): CB 30.164 30.164 29.538 0.626 RESID 19 (H): H 9.436 9.436 8.257 1.179 RESID 20 (H): N 124.401 124.401 119.116 5.285 RESID 20 (H): HA 3.958 3.958 4.358 -0.400 RESID 20 (H): CA 62.329 62.329 60.652 1.677 RESID 20 (H): CB 30.170 30.170 29.902 0.268 RESID 20 (H): H 8.456 8.456 8.300 0.156 RESID 21 (L): N 118.826 118.826 117.136 1.690 RESID 21 (L): HA 4.096 4.096 4.156 -0.060 RESID 21 (L): CA 57.730 57.730 58.711 -0.981 RESID 21 (L): CB 41.415 41.415 41.063 0.352 RESID 21 (L): H 8.028 8.028 7.988 0.040 RESID 22 (R): N 121.674 121.674 119.745 1.929 RESID 22 (R): HA 4.227 4.227 3.969 0.258 RESID 22 (R): CA 59.535 59.535 59.659 -0.124 RESID 22 (R): CB 29.809 29.809 29.769 0.040 RESID 22 (R): H 8.103 8.103 8.136 -0.033 RESID 23 (T): N 116.419 116.419 115.778 0.641 RESID 23 (T): HA 4.113 4.113 4.175 -0.062 RESID 23 (T): CA 67.072 67.072 66.710 0.362 RESID 23 (T): CB 68.245 68.245 68.566 -0.321 RESID 23 (T): H 8.208 8.208 8.338 -0.130 RESID 24 (A): N 125.741 125.741 124.856 0.885 RESID 24 (A): HA 3.928 3.928 4.035 -0.107 RESID 24 (A): CA 56.675 56.675 55.364 1.311 RESID 24 (A): CB 19.011 19.011 18.167 0.844 RESID 24 (A): H 8.149 8.149 7.895 0.254 RESID 25 (Q): N 115.916 115.916 116.938 -1.022 RESID 25 (Q): HA 4.375 4.375 3.996 0.379 RESID 25 (Q): CA 58.060 58.060 58.769 -0.709 RESID 25 (Q): CB 28.423 28.423 28.384 0.040 RESID 25 (Q): H 7.785 7.785 8.095 -0.310 RESID 26 (E): N 117.821 117.821 117.873 -0.052 RESID 26 (E): HA 4.089 4.089 4.204 -0.115 RESID 26 (E): CA 58.165 58.165 58.480 -0.315 RESID 26 (E): CB 29.323 29.323 29.768 -0.445 RESID 26 (E): H 8.457 8.457 7.803 0.654 RESID 27 (H): N 115.762 115.762 119.018 -3.256 RESID 27 (H): HA 4.380 4.380 4.445 -0.065 RESID 27 (H): CA 59.076 59.076 59.629 -0.553 RESID 27 (H): CB 29.049 29.049 29.398 -0.349 RESID 27 (H): H 7.962 7.962 8.900 -0.938 RESID 28 (D): N 123.640 123.640 119.663 3.977 RESID 28 (D): HA 4.332 4.332 4.413 -0.081 RESID 28 (D): CA 58.935 58.935 57.075 1.860 RESID 28 (D): CB 40.355 40.355 40.548 -0.193 RESID 28 (D): H 7.593 7.593 8.454 -0.861 RESID 29 (K): N 113.398 113.398 116.931 -3.533 RESID 29 (K): HA 4.395 4.395 4.375 0.020 RESID 29 (K): CA 56.654 56.654 57.349 -0.695 RESID 29 (K): CB 32.708 32.708 33.382 -0.674 RESID 29 (K): H 8.013 8.013 7.579 0.434 RESID 30 (R): N 117.542 117.542 118.826 -1.284 RESID 30 (R): HA 4.244 4.244 4.125 0.119 RESID 30 (R): CA 57.994 57.994 58.191 -0.198 RESID 30 (R): CB 32.658 32.658 31.066 1.593 RESID 30 (R): H 7.873 7.873 7.626 0.247 RESID 31 (D): N 112.265 112.265 116.953 -4.688 RESID 31 (D): HA 4.866 4.866 5.209 -0.343 RESID 31 (D): CA 52.200 52.200 52.383 -0.183 RESID 31 (D): CB 40.932 40.932 41.968 -1.036 RESID 31 (D): H 8.808 8.808 8.315 0.493 RESID 32 (P): HA 4.411 4.411 4.222 0.189 RESID 32 (P): CA 63.963 63.963 65.504 -1.540 RESID 32 (P): CB 32.908 32.908 32.211 0.697 RESID 33 (V): N 117.414 117.414 117.106 0.308 RESID 33 (V): HA 3.480 3.480 3.720 -0.240 RESID 33 (V): CA 66.518 66.518 66.275 0.243 RESID 33 (V): CB 31.120 31.120 31.253 -0.133 RESID 33 (V): H 7.656 7.656 8.004 -0.348 RESID 34 (V): N 120.456 120.456 119.746 0.710 RESID 34 (V): HA 3.561 3.561 3.538 0.023 RESID 34 (V): CA 66.828 66.828 66.902 -0.074 RESID 34 (V): CB 32.442 32.442 31.164 1.278 RESID 34 (V): H 7.234 7.234 7.409 -0.175 RESID 35 (A): N 121.869 121.869 123.052 -1.183 RESID 35 (A): HA 3.909 3.909 3.987 -0.078 RESID 35 (A): CA 56.024 56.024 55.353 0.670 RESID 35 (A): CB 19.264 19.264 18.284 0.980 RESID 35 (A): H 8.096 8.096 7.816 0.280 RESID 36 (Y): N 117.995 117.995 120.583 -2.588 RESID 36 (Y): HA 3.826 3.826 3.914 -0.088 RESID 36 (Y): CA 62.044 62.044 62.631 -0.587 RESID 36 (Y): CB 38.136 38.136 38.325 -0.189 RESID 36 (Y): H 8.271 8.271 8.136 0.135 RESID 37 (Y): N 116.773 116.773 117.091 -0.318 RESID 37 (Y): HA 4.046 4.046 4.096 -0.050 RESID 37 (Y): CA 63.831 63.831 62.383 1.448 RESID 37 (Y): CB 37.749 37.749 38.266 -0.517 RESID 37 (Y): H 8.213 8.213 7.977 0.236 RESID 38 (C): N 116.194 116.194 118.783 -2.589 RESID 38 (C): HA 4.370 4.370 4.023 0.347 RESID 38 (C): CA 64.389 64.389 63.713 0.676 RESID 38 (C): CB 27.945 27.945 27.632 0.313 RESID 38 (C): H 8.695 8.695 8.921 -0.226 RESID 39 (R): N 117.023 117.023 118.819 -1.796 RESID 39 (R): HA 3.804 3.804 4.000 -0.196 RESID 39 (R): CA 60.198 60.198 58.981 1.217 RESID 39 (R): H 7.005 7.005 8.508 -1.503 RESID 40 (L): N 123.317 123.317 121.667 1.650 RESID 40 (L): HA 3.813 3.813 3.902 -0.089 RESID 40 (L): CA 58.181 58.181 57.501 0.680 RESID 40 (L): CB 42.085 42.085 41.144 0.941 RESID 40 (L): H 8.326 8.326 7.591 0.735 RESID 41 (Y): N 118.320 118.320 120.101 -1.781 RESID 41 (Y): HA 3.732 3.732 4.269 -0.537 RESID 41 (Y): CA 61.418 61.418 60.852 0.566 RESID 41 (Y): CB 38.953 38.953 37.998 0.955 RESID 41 (Y): H 8.533 8.533 7.919 0.614 RESID 42 (A): N 123.644 123.644 121.247 2.397 RESID 42 (A): HA 3.482 3.482 3.557 -0.075 RESID 42 (A): CA 55.157 55.157 54.854 0.303 RESID 42 (A): CB 18.413 18.413 18.105 0.308 RESID 42 (A): H 7.962 7.962 7.844 0.118 RESID 43 (M): N 117.932 117.932 117.920 0.012 RESID 43 (M): HA 3.696 3.696 3.768 -0.072 RESID 43 (M): CA 58.675 58.675 59.442 -0.767 RESID 43 (M): H 8.433 8.433 8.238 0.195 RESID 44 (Q): N 116.738 116.738 118.447 -1.709 RESID 44 (Q): HA 3.773 3.773 3.892 -0.119 RESID 44 (Q): CA 58.924 58.924 58.992 -0.068 RESID 44 (Q): CB 27.921 27.921 28.548 -0.627 RESID 44 (Q): H 8.307 8.307 8.010 0.297 RESID 45 (T): N 116.249 116.249 116.383 -0.134 RESID 45 (T): HA 3.479 3.479 3.800 -0.321 RESID 45 (T): CA 66.529 66.529 66.936 -0.407 RESID 45 (T): CB 67.635 67.635 67.942 -0.307 RESID 45 (T): H 7.954 7.954 7.518 0.436 RESID 46 (G): N 110.016 110.016 109.691 0.325 RESID 46 (G): CA 46.653 46.653 47.139 -0.486 RESID 46 (G): H 8.429 8.429 8.002 0.427 RESID 47 (M): N 118.040 118.040 119.568 -1.528 RESID 47 (M): HA 3.876 3.876 4.451 -0.575 RESID 47 (M): CA 58.136 58.136 58.099 0.037 RESID 47 (M): CB 32.445 32.445 32.237 0.208 RESID 47 (M): H 8.160 8.160 7.804 0.356 RESID 48 (K): N 116.712 116.712 120.444 -3.732 RESID 48 (K): HA 4.012 4.012 4.041 -0.029 RESID 48 (K): CA 57.945 57.945 58.893 -0.948 RESID 48 (K): CB 32.533 32.533 32.509 0.024 RESID 48 (K): H 6.958 6.958 7.622 -0.664 RESID 49 (I): N 120.903 120.903 117.020 3.883 RESID 49 (I): HA 3.718 3.718 3.848 -0.130 RESID 49 (I): CA 64.863 64.863 63.826 1.037 RESID 49 (I): CB 39.087 39.087 38.897 0.191 RESID 49 (I): H 7.609 7.609 8.270 -0.661 RESID 50 (D): N 115.959 115.959 117.008 -1.049 RESID 50 (D): HA 4.488 4.488 4.938 -0.450 RESID 50 (D): CA 55.393 55.393 52.750 2.643 RESID 50 (D): CB 40.952 40.952 41.474 -0.522 RESID 50 (D): H 8.214 8.214 8.032 0.182 RESID 51 (S): N 115.917 115.917 119.706 -3.789 RESID 51 (S): HA 4.566 4.566 4.077 0.489 RESID 51 (S): CA 56.544 56.544 60.298 -3.754 RESID 51 (S): CB 64.126 64.126 63.513 0.613 RESID 51 (S): H 8.438 8.438 8.635 -0.197 RESID 52 (K): N 122.213 122.213 119.819 2.394 RESID 52 (K): HA 4.438 4.438 4.577 -0.139 RESID 52 (K): CB 35.344 35.344 33.624 1.720 RESID 52 (K): H 8.937 8.937 7.905 1.032 RESID 53 (T): N 122.291 122.291 119.313 2.978 RESID 53 (T): HA 4.273 4.273 4.684 -0.411 RESID 53 (T): CA 61.837 61.837 59.464 2.373 RESID 53 (T): CB 68.067 68.067 70.144 -2.077 RESID 53 (T): H 9.437 9.437 8.226 1.211 RESID 54 (P): HA 4.050 4.050 4.191 -0.141 RESID 54 (P): CA 66.870 66.870 65.813 1.057 RESID 54 (P): CB 31.670 31.670 32.009 -0.339 RESID 55 (E): N 116.532 116.532 118.106 -1.574 RESID 55 (E): HA 4.024 4.024 4.239 -0.215 RESID 55 (E): CA 59.870 59.870 58.905 0.965 RESID 55 (E): CB 28.759 28.759 29.635 -0.876 RESID 55 (E): H 9.352 9.352 8.425 0.927 RESID 56 (C): N 119.066 119.066 119.378 -0.312 RESID 56 (C): HA 3.759 3.759 4.136 -0.377 RESID 56 (C): CA 63.167 63.167 62.441 0.726 RESID 56 (C): CB 26.891 26.891 27.541 -0.650 RESID 56 (C): H 7.126 7.126 8.441 -1.315 RESID 57 (R): N 119.779 119.779 120.333 -0.554 RESID 57 (R): HA 3.876 3.876 3.866 0.010 RESID 57 (R): CA 60.025 60.025 59.672 0.353 RESID 57 (R): H 8.252 8.252 8.102 0.149 RESID 58 (K): N 119.155 119.155 118.693 0.462 RESID 58 (K): HA 4.056 4.056 4.026 0.030 RESID 58 (K): CA 59.205 59.205 59.626 -0.421 RESID 58 (K): CB 32.127 32.127 32.284 -0.157 RESID 58 (K): H 8.394 8.394 8.223 0.171 RESID 59 (F): N 119.989 119.989 121.084 -1.095 RESID 59 (F): HA 3.748 3.748 4.215 -0.467 RESID 59 (F): CA 63.103 63.103 61.724 1.379 RESID 59 (F): CB 39.644 39.644 39.056 0.588 RESID 59 (F): H 7.720 7.720 8.046 -0.326 RESID 60 (L): N 117.203 117.203 119.323 -2.120 RESID 60 (L): HA 3.991 3.991 3.835 0.156 RESID 60 (L): CA 57.969 57.969 58.335 -0.366 RESID 60 (L): CB 41.187 41.187 41.405 -0.218 RESID 60 (L): H 8.685 8.685 8.296 0.389 RESID 61 (S): N 114.724 114.724 114.949 -0.225 RESID 61 (S): HA 4.188 4.188 4.046 0.142 RESID 61 (S): CA 61.650 61.650 61.957 -0.307 RESID 61 (S): CB 62.589 62.589 63.042 -0.453 RESID 61 (S): H 8.107 8.107 8.502 -0.395 RESID 62 (K): N 120.164 120.164 121.437 -1.273 RESID 62 (K): HA 4.147 4.147 4.043 0.104 RESID 62 (K): CA 57.139 57.139 58.386 -1.247 RESID 62 (K): CB 30.881 30.881 32.142 -1.261 RESID 62 (K): H 7.541 7.541 8.270 -0.729 RESID 63 (L): N 123.446 123.446 122.184 1.262 RESID 63 (L): HA 3.926 3.926 3.793 0.133 RESID 63 (L): CA 57.709 57.709 57.660 0.049 RESID 63 (L): CB 41.222 41.222 41.380 -0.159 RESID 63 (L): H 8.238 8.238 8.292 -0.054 RESID 64 (M): N 120.864 120.864 117.242 3.622 RESID 64 (M): HA 4.143 4.143 4.034 0.109 RESID 64 (M): CA 58.644 58.644 57.816 0.828 RESID 64 (M): CB 31.625 31.625 31.161 0.464 RESID 64 (M): H 8.608 8.608 8.274 0.334 RESID 65 (D): N 119.121 119.121 119.857 -0.736 RESID 65 (D): HA 4.373 4.373 4.385 -0.012 RESID 65 (D): CA 57.390 57.390 57.265 0.125 RESID 65 (D): CB 39.956 39.956 39.928 0.028 RESID 65 (D): H 7.857 7.857 7.843 0.014 RESID 66 (Q): N 119.748 119.748 119.450 0.298 RESID 66 (Q): HA 4.084 4.084 4.036 0.048 RESID 66 (Q): CB 28.222 28.222 28.800 -0.578 RESID 66 (Q): H 7.703 7.703 7.672 0.031 RESID 67 (L): N 120.349 120.349 120.908 -0.559 RESID 67 (L): HA 3.890 3.890 3.931 -0.041 RESID 67 (L): CA 58.914 58.914 58.095 0.819 RESID 67 (L): H 8.356 8.356 7.597 0.759 RESID 68 (E): N 118.268 118.268 118.703 -0.435 RESID 68 (E): HA 4.018 4.018 4.028 -0.010 RESID 68 (E): CA 59.174 59.174 59.146 0.028 RESID 68 (E): CB 29.419 29.419 28.435 0.984 RESID 68 (E): H 8.547 8.547 8.010 0.537 RESID 69 (A): N 122.349 122.349 122.777 -0.428 RESID 69 (A): HA 4.126 4.126 4.043 0.083 RESID 69 (A): CA 54.937 54.937 54.961 -0.024 RESID 69 (A): CB 18.147 18.147 18.142 0.005 RESID 69 (A): H 7.853 7.853 7.850 0.003 RESID 70 (L): N 120.257 120.257 119.000 1.257 RESID 70 (L): HA 4.016 4.016 3.884 0.132 RESID 70 (L): CA 57.750 57.750 57.921 -0.171 RESID 70 (L): CB 42.623 42.623 41.758 0.866 RESID 70 (L): H 8.553 8.553 7.904 0.649 RESID 71 (K): HA 3.431 3.431 3.736 -0.305 RESID 71 (K): CB 32.132 32.132 32.283 -0.151 RESID 71 (K): H 8.636 8.636 7.796 0.840 RESID 72 (K): N 117.417 117.417 118.735 -1.318 RESID 72 (K): HA 4.007 4.007 3.968 0.039 RESID 72 (K): CA 58.936 58.936 58.913 0.023 RESID 72 (K): H 7.620 7.620 8.183 -0.563 RESID 73 (Q): N 119.180 119.180 118.303 0.877 RESID 73 (Q): HA 4.027 4.027 4.070 -0.043 RESID 73 (Q): CA 58.084 58.084 58.364 -0.280 RESID 73 (Q): CB 29.044 29.044 28.785 0.259 RESID 73 (Q): H 7.798 7.798 7.777 0.021 RESID 74 (L): N 118.230 118.230 117.667 0.563 RESID 74 (L): HA 4.258 4.258 3.940 0.318 RESID 74 (L): CA 55.050 55.050 56.297 -1.247 RESID 74 (L): CB 42.380 42.380 42.447 -0.067 RESID 74 (L): H 8.050 8.050 7.783 0.267 RESID 75 (G): N 106.441 106.441 106.684 -0.243 RESID 75 (G): CA 47.098 47.098 45.811 1.287 RESID 75 (G): H 7.420 7.420 8.325 -0.905 RESID 76 (D): N 121.520 121.520 127.682 -6.162 RESID 76 (D): HA 4.533 4.533 4.754 -0.221 RESID 76 (D): CA 53.148 53.148 53.752 -0.604 RESID 76 (D): CB 39.714 39.714 39.786 -0.072 RESID 76 (D): H 8.332 8.332 8.334 -0.002 RESID 77 (N): N 121.250 121.250 121.333 -0.083 RESID 77 (N): HA 4.489 4.489 4.928 -0.439 RESID 77 (N): CA 54.063 54.063 52.340 1.723 RESID 77 (N): CB 40.058 40.058 41.931 -1.873 RESID 77 (N): H 7.725 7.725 7.881 -0.156 RESID 78 (E): N 129.390 129.390 125.747 3.643 RESID 78 (E): HA 4.225 4.225 4.067 0.158 RESID 78 (E): CA 58.888 58.888 60.006 -1.118 RESID 78 (E): CB 29.698 29.698 29.829 -0.132 RESID 78 (E): H 9.282 9.282 9.002 0.280 RESID 79 (A): N 116.576 116.576 119.525 -2.949 RESID 79 (A): HA 4.079 4.079 4.176 -0.097 RESID 79 (A): CA 53.222 53.222 54.794 -1.572 RESID 79 (A): CB 19.347 19.347 18.428 0.919 RESID 79 (A): H 8.285 8.285 8.400 -0.115 RESID 80 (I): N 116.410 116.410 116.079 0.331 RESID 80 (I): HA 4.043 4.043 3.832 0.211 RESID 80 (I): CA 59.695 59.695 62.915 -3.220 RESID 80 (I): CB 36.642 36.642 37.663 -1.021 RESID 80 (I): H 7.857 7.857 7.195 0.662 RESID 81 (T): N 110.649 110.649 114.231 -3.582 RESID 81 (T): HA 4.079 4.079 4.087 -0.008 RESID 81 (T): CA 63.509 63.509 64.391 -0.882 RESID 81 (T): CB 68.764 68.764 69.152 -0.388 RESID 81 (T): H 7.869 7.869 8.102 -0.233 RESID 82 (Q): N 120.522 120.522 122.775 -2.253 RESID 82 (Q): HA 4.743 4.743 4.423 0.320 RESID 82 (Q): CB 29.184 29.184 29.330 -0.146 RESID 82 (Q): H 8.016 8.016 8.037 -0.021 RESID 83 (E): N 126.907 126.907 127.088 -0.181 RESID 83 (E): HA 4.011 4.011 4.233 -0.222 RESID 83 (E): CA 60.736 60.736 59.231 1.505 RESID 83 (E): CB 29.353 29.353 29.351 0.002 RESID 83 (E): H 9.146 9.146 9.075 0.071 RESID 84 (I): N 115.693 115.693 115.187 0.506 RESID 84 (I): HA 3.764 3.764 3.636 0.128 RESID 84 (I): CA 63.908 63.908 64.584 -0.676 RESID 84 (I): CB 37.762 37.762 36.971 0.791 RESID 84 (I): H 8.460 8.460 7.886 0.574 RESID 85 (V): N 123.415 123.415 120.648 2.767 RESID 85 (V): HA 3.714 3.714 3.694 0.020 RESID 85 (V): CA 65.226 65.226 66.301 -1.075 RESID 85 (V): CB 31.142 31.142 31.068 0.074 RESID 85 (V): H 7.034 7.034 7.705 -0.671 RESID 86 (G): N 110.422 110.422 107.068 3.354 RESID 86 (G): CA 49.167 49.167 47.215 1.952 RESID 86 (G): H 8.139 8.139 7.851 0.288 RESID 87 (C): N 121.087 121.087 120.892 0.195 RESID 87 (C): HA 2.923 2.923 3.817 -0.894 RESID 87 (C): CA 62.064 62.064 63.855 -1.791 RESID 87 (C): CB 25.682 25.682 26.922 -1.240 RESID 87 (C): H 8.052 8.052 8.253 -0.201 RESID 88 (A): N 119.739 119.739 122.640 -2.901 RESID 88 (A): HA 4.109 4.109 3.928 0.181 RESID 88 (A): CA 54.895 54.895 55.053 -0.159 RESID 88 (A): CB 17.680 17.680 17.879 -0.199 RESID 88 (A): H 7.230 7.230 7.909 -0.679 RESID 89 (H): N 118.056 118.056 119.170 -1.114 RESID 89 (H): HA 4.172 4.172 4.245 -0.073 RESID 89 (H): CA 59.587 59.587 60.132 -0.545 RESID 89 (H): CB 30.446 30.446 30.001 0.445 RESID 89 (H): H 8.190 8.190 7.669 0.521 RESID 90 (L): N 120.375 120.375 119.348 1.027 RESID 90 (L): HA 3.953 3.953 3.926 0.027 RESID 90 (L): CA 57.959 57.959 58.156 -0.196 RESID 90 (L): CB 41.434 41.434 41.273 0.161 RESID 90 (L): H 8.115 8.115 7.931 0.184 RESID 91 (E): N 119.711 119.711 119.609 0.102 RESID 91 (E): HA 3.801 3.801 3.853 -0.052 RESID 91 (E): CA 60.130 60.130 59.599 0.531 RESID 91 (E): CB 29.870 29.870 29.402 0.468 RESID 91 (E): H 9.186 9.186 8.147 1.039 RESID 92 (N): N 116.626 116.626 118.217 -1.591 RESID 92 (N): HA 4.411 4.411 4.385 0.026 RESID 92 (N): CA 56.280 56.280 56.265 0.015 RESID 92 (N): CB 38.464 38.464 38.687 -0.223 RESID 92 (N): H 8.392 8.392 8.144 0.248 RESID 93 (Y): N 121.123 121.123 119.914 1.209 RESID 93 (Y): HA 4.465 4.465 4.076 0.389 RESID 93 (Y): CA 59.339 59.339 60.938 -1.599 RESID 93 (Y): CB 38.593 38.593 37.872 0.721 RESID 93 (Y): H 7.742 7.742 8.064 -0.322 RESID 94 (A): N 120.589 120.589 122.024 -1.435 RESID 94 (A): HA 3.742 3.742 3.943 -0.201 RESID 94 (A): CA 55.340 55.340 55.316 0.025 RESID 94 (A): CB 17.779 17.779 18.311 -0.532 RESID 94 (A): H 8.811 8.811 7.899 0.912 RESID 95 (L): HA 4.132 4.132 3.820 0.312 RESID 95 (L): CB 40.964 40.964 40.696 0.268 RESID 95 (L): H 8.345 8.345 7.807 0.538 RESID 96 (K): N 119.704 119.704 119.692 0.012 RESID 96 (K): HA 3.971 3.971 3.927 0.044 RESID 96 (K): CA 59.877 59.877 59.505 0.372 RESID 96 (K): CB 32.096 32.096 32.057 0.039 RESID 96 (K): H 8.057 8.057 8.038 0.019 RESID 97 (M): N 119.269 119.269 117.982 1.287 RESID 97 (M): HA 4.146 4.146 4.163 -0.017 RESID 97 (M): CA 59.020 59.020 58.919 0.101 RESID 97 (M): CB 32.949 32.949 32.666 0.283 RESID 97 (M): H 7.791 7.791 7.836 -0.045 RESID 98 (F): N 120.493 120.493 121.703 -1.210 RESID 98 (F): HA 3.686 3.686 3.959 -0.273 RESID 98 (F): CA 62.257 62.257 62.249 0.008 RESID 98 (F): CB 39.929 39.929 38.995 0.934 RESID 98 (F): H 8.584 8.584 8.263 0.321 RESID 99 (L): N 118.196 118.196 118.942 -0.746 RESID 99 (L): HA 3.923 3.923 3.996 -0.073 RESID 99 (L): CA 57.670 57.670 58.292 -0.622 RESID 99 (L): CB 41.371 41.371 41.715 -0.344 RESID 99 (L): H 9.148 9.148 8.695 0.453 RESID 100 (Y): N 119.695 119.695 120.513 -0.818 RESID 100 (Y): HA 4.179 4.179 3.907 0.272 RESID 100 (Y): CA 60.511 60.511 61.629 -1.118 RESID 100 (Y): CB 37.397 37.397 37.994 -0.597 RESID 100 (Y): H 7.699 7.699 8.084 -0.385 RESID 101 (A): N 123.078 123.078 121.151 1.927 RESID 101 (A): HA 2.916 2.916 3.590 -0.674 RESID 101 (A): CA 55.042 55.042 54.328 0.714 RESID 101 (A): CB 16.049 16.049 17.499 -1.450 RESID 101 (A): H 7.385 7.385 8.075 -0.690 RESID 102 (D): N 117.073 117.073 119.000 -1.927 RESID 102 (D): HA 4.287 4.287 4.306 -0.019 RESID 102 (D): CA 57.049 57.049 57.683 -0.634 RESID 102 (D): CB 42.898 42.898 40.823 2.075 RESID 102 (D): H 8.539 8.539 7.852 0.687 RESID 103 (N): N 116.630 116.630 117.683 -1.053 RESID 103 (N): HA 4.264 4.264 4.341 -0.077 RESID 103 (N): CA 56.386 56.386 56.312 0.074 RESID 103 (N): CB 38.332 38.332 38.657 -0.325 RESID 103 (N): H 7.970 7.970 8.346 -0.376 RESID 104 (E): N 118.811 118.811 120.061 -1.250 RESID 104 (E): HA 3.619 3.619 3.839 -0.220 RESID 104 (E): CA 58.982 58.982 59.066 -0.085 RESID 104 (E): H 7.474 7.474 7.662 -0.188 RESID 105 (D): N 120.013 120.013 119.664 0.349 RESID 105 (D): HA 3.818 3.818 4.059 -0.241 RESID 105 (D): CA 57.508 57.508 56.867 0.640 RESID 105 (D): CB 43.738 43.738 40.917 2.821 RESID 105 (D): H 8.212 8.212 8.033 0.179 RESID 106 (R): N 116.747 116.747 120.365 -3.618 RESID 106 (R): HA 3.804 3.804 4.147 -0.343 RESID 106 (R): CA 59.150 59.150 58.102 1.048 RESID 106 (R): CB 30.083 30.083 30.143 -0.060 RESID 106 (R): H 8.532 8.532 7.980 0.552 RESID 107 (A): N 119.388 119.388 118.799 0.589 RESID 107 (A): HA 4.232 4.232 4.169 0.063 RESID 107 (A): CA 51.407 51.407 52.404 -0.997 RESID 107 (A): CB 18.572 18.572 18.746 -0.174 RESID 107 (A): H 7.302 7.302 7.501 -0.199 RESID 108 (G): N 108.840 108.840 106.067 2.773 RESID 108 (G): CA 45.735 45.735 44.878 0.857 RESID 108 (G): H 7.905 7.905 7.608 0.297 RESID 109 (R): N 121.140 121.140 121.290 -0.150 RESID 109 (R): HA 4.126 4.126 4.259 -0.133 RESID 109 (R): CA 55.361 55.361 55.688 -0.327 RESID 109 (R): H 7.642 7.642 7.351 0.291 RESID 110 (F): N 119.534 119.534 121.263 -1.729 RESID 110 (F): HA 4.950 4.950 4.976 -0.026 RESID 110 (F): CA 55.415 55.415 56.863 -1.448 RESID 110 (F): H 7.644 7.644 8.251 -0.607 RESID 111 (H): N 116.408 116.408 121.242 -4.834 RESID 111 (H): HA 4.757 4.757 4.889 -0.132 RESID 111 (H): CB 32.022 32.022 32.930 -0.908 RESID 111 (H): H 6.789 6.789 8.208 -1.419 RESID 112 (K): N 119.836 119.836 119.900 -0.064 RESID 112 (K): HA 4.059 4.059 4.261 -0.202 RESID 112 (K): H 8.267 8.267 8.811 -0.544 RESID 113 (N): N 118.047 118.047 117.568 0.479 RESID 113 (N): HA 4.737 4.737 4.510 0.227 RESID 113 (N): CB 38.295 38.295 38.316 -0.021 RESID 113 (N): H 8.831 8.831 8.719 0.112 RESID 114 (M): N 119.081 119.081 116.671 2.410 RESID 114 (M): HA 4.379 4.379 4.233 0.146 RESID 114 (M): CA 58.194 58.194 58.544 -0.350 RESID 114 (M): H 8.520 8.520 8.080 0.440 RESID 115 (I): N 125.193 125.193 121.372 3.821 RESID 115 (I): HA 3.651 3.651 3.892 -0.241 RESID 115 (I): CA 66.869 66.869 65.378 1.491 RESID 115 (I): CB 39.162 39.162 37.679 1.483 RESID 115 (I): H 7.737 7.737 7.828 -0.091 RESID 116 (K): N 118.190 118.190 120.006 -1.816 RESID 116 (K): HA 4.150 4.150 4.059 0.091 RESID 116 (K): CA 59.379 59.379 59.625 -0.246 RESID 116 (K): CB 32.097 32.097 31.912 0.185 RESID 116 (K): H 8.393 8.393 7.981 0.412 RESID 117 (S): N 117.471 117.471 116.802 0.669 RESID 117 (S): HA 4.096 4.096 4.219 -0.123 RESID 117 (S): CA 63.167 63.167 62.313 0.854 RESID 117 (S): CB 63.135 63.135 62.818 0.317 RESID 117 (S): H 8.138 8.138 8.215 -0.077 RESID 118 (F): N 121.885 121.885 121.582 0.303 RESID 118 (F): HA 4.408 4.408 4.242 0.166 RESID 118 (F): CA 61.176 61.176 61.858 -0.682 RESID 118 (F): CB 38.889 38.889 38.669 0.220 RESID 118 (F): H 8.168 8.168 7.808 0.360 RESID 119 (Y): N 118.356 118.356 120.719 -2.363 RESID 119 (Y): HA 3.935 3.935 4.160 -0.225 RESID 119 (Y): CA 62.261 62.261 61.858 0.403 RESID 119 (Y): CB 38.498 38.498 38.785 -0.287 RESID 119 (Y): H 8.693 8.693 8.376 0.317 RESID 120 (T): N 117.468 117.468 115.827 1.641 RESID 120 (T): HA 3.705 3.705 3.889 -0.184 RESID 120 (T): CA 67.393 67.393 66.559 0.834 RESID 120 (T): CB 68.041 68.041 68.269 -0.228 RESID 120 (T): H 9.582 9.582 8.698 0.884 RESID 121 (A): N 124.210 124.210 125.207 -0.997 RESID 121 (A): HA 3.940 3.940 3.908 0.032 RESID 121 (A): CA 56.508 56.508 55.349 1.159 RESID 121 (A): CB 17.325 17.325 18.210 -0.885 RESID 121 (A): H 8.444 8.444 8.167 0.277 RESID 122 (S): N 111.334 111.334 115.151 -3.817 RESID 122 (S): HA 4.009 4.009 4.078 -0.069 RESID 122 (S): CA 62.531 62.531 62.007 0.524 RESID 122 (S): CB 63.051 63.051 62.925 0.126 RESID 122 (S): H 7.724 7.724 7.733 -0.009 RESID 123 (L): N 122.307 122.307 124.239 -1.932 RESID 123 (L): HA 4.092 4.092 4.055 0.037 RESID 123 (L): CA 57.100 57.100 57.953 -0.853 RESID 123 (L): CB 41.615 41.615 41.909 -0.294 RESID 123 (L): H 7.507 7.507 7.490 0.017 RESID 124 (L): N 117.851 117.851 120.215 -2.364 RESID 124 (L): HA 3.935 3.935 3.984 -0.049 RESID 124 (L): CA 56.967 56.967 58.048 -1.081 RESID 124 (L): CB 41.832 41.832 40.791 1.041 RESID 124 (L): H 8.457 8.457 7.930 0.527 RESID 125 (I): N 118.695 118.695 119.581 -0.886 RESID 125 (I): HA 3.718 3.718 3.596 0.122 RESID 125 (I): CA 65.097 65.097 64.045 1.052 RESID 125 (I): CB 36.775 36.775 36.161 0.614 RESID 125 (I): H 7.766 7.766 7.664 0.102 RESID 126 (D): N 117.428 117.428 120.707 -3.279 RESID 126 (D): HA 4.128 4.128 4.258 -0.130 RESID 126 (D): CA 57.998 57.998 57.229 0.769 RESID 126 (D): CB 39.372 39.372 39.852 -0.480 RESID 126 (D): H 7.288 7.288 7.724 -0.436 RESID 127 (V): N 120.003 120.003 117.613 2.390 RESID 127 (V): HA 2.992 2.992 3.592 -0.600 RESID 127 (V): CA 65.615 65.615 65.523 0.092 RESID 127 (V): CB 30.498 30.498 31.799 -1.301 RESID 127 (V): H 7.366 7.366 7.397 -0.031 RESID 128 (I): N 117.743 117.743 116.959 0.784 RESID 128 (I): HA 3.956 3.956 4.122 -0.166 RESID 128 (I): CA 64.219 64.219 63.588 0.631 RESID 128 (I): CB 37.930 37.930 38.347 -0.417 RESID 128 (I): H 7.727 7.727 7.212 0.515 RESID 129 (T): N 114.535 114.535 115.661 -1.126 RESID 129 (T): HA 4.638 4.638 3.987 0.651 RESID 129 (T): CA 64.808 64.808 66.295 -1.487 RESID 129 (T): CB 69.759 69.759 68.383 1.375 RESID 129 (T): H 7.873 7.873 8.494 -0.621 RESID 130 (V): N 118.351 118.351 117.351 1.000 RESID 130 (V): HA 4.014 4.014 3.693 0.321 RESID 130 (V): CA 64.220 64.220 65.311 -1.091 RESID 130 (V): CB 31.307 31.307 31.087 0.220 RESID 130 (V): H 8.381 8.381 7.490 0.891 RESID 131 (F): N 117.227 117.227 120.528 -3.301 RESID 131 (F): HA 4.567 4.567 4.457 0.110 RESID 131 (F): CA 57.840 57.840 60.114 -2.275 RESID 131 (F): CB 39.029 39.029 39.227 -0.198 RESID 131 (F): H 7.638 7.638 8.165 -0.527 RESID 132 (G): N 106.811 106.811 105.275 1.536 RESID 132 (G): CA 43.921 43.921 44.974 -1.053 RESID 132 (G): H 7.433 7.433 7.683 -0.250 RESID 133 (E): N 119.340 119.340 121.737 -2.397 RESID 133 (E): HA 4.082 4.082 4.526 -0.444 RESID 133 (E): CA 56.504 56.504 55.761 0.743 RESID 133 (E): CB 30.184 30.184 29.945 0.239 RESID 133 (E): H 8.278 8.278 8.466 -0.188 RESID 134 (L): N 122.134 122.134 126.863 -4.729 RESID 134 (L): HA 4.405 4.405 4.615 -0.210 RESID 134 (L): CA 54.169 54.169 54.208 -0.039 RESID 134 (L): CB 43.997 43.997 42.990 1.007 RESID 134 (L): H 8.410 8.410 8.358 0.052 RESID 135 (T): N 112.032 112.032 117.851 -5.819 RESID 135 (T): HA 4.220 4.220 4.491 -0.271 RESID 135 (T): CA 60.449 60.449 60.637 -0.188 RESID 135 (T): CB 70.386 70.386 71.609 -1.223 RESID 135 (T): H 8.192 8.192 8.188 0.004 RESID 136 (D): N 121.429 121.429 123.151 -1.722 RESID 136 (D): HA 4.191 4.191 4.370 -0.179 RESID 136 (D): CA 57.415 57.415 57.306 0.110 RESID 136 (D): CB 40.518 40.518 41.071 -0.553 RESID 136 (D): H 8.793 8.793 8.801 -0.008 RESID 137 (E): N 117.727 117.727 119.080 -1.353 RESID 137 (E): HA 3.670 3.670 3.879 -0.209 RESID 137 (E): CA 59.503 59.503 60.221 -0.719 RESID 137 (E): CB 29.175 29.175 29.584 -0.409 RESID 137 (E): H 8.427 8.427 7.813 0.614 RESID 138 (N): N 118.528 118.528 116.116 2.412 RESID 138 (N): HA 4.488 4.488 4.549 -0.061 RESID 138 (N): CA 55.536 55.536 56.135 -0.599 RESID 138 (N): CB 37.903 37.903 37.822 0.081 RESID 138 (N): H 7.504 7.504 8.297 -0.793 RESID 139 (V): N 122.269 122.269 120.856 1.413 RESID 139 (V): HA 3.383 3.383 3.698 -0.315 RESID 139 (V): CA 67.168 67.168 66.702 0.466 RESID 139 (V): CB 31.765 31.765 31.117 0.648 RESID 139 (V): H 8.249 8.249 7.939 0.310 RESID 140 (K): HA 3.947 3.947 3.970 -0.023 RESID 140 (K): CA 59.691 59.691 59.660 0.031 RESID 140 (K): CB 32.044 32.044 31.767 0.277 RESID 140 (K): H 7.994 7.994 8.317 -0.323 RESID 141 (H): N 117.389 117.389 118.396 -1.007 RESID 141 (H): HA 4.296 4.296 4.437 -0.141 RESID 141 (H): CA 57.657 57.657 59.872 -2.215 RESID 141 (H): CB 28.500 28.500 29.869 -1.369 RESID 141 (H): H 8.491 8.491 7.816 0.675 RESID 142 (R): HA 3.728 3.728 4.072 -0.344 RESID 142 (R): CA 61.356 61.356 59.805 1.551 RESID 142 (R): H 8.529 8.529 8.041 0.488 RESID 143 (K): N 117.710 117.710 118.929 -1.219 RESID 143 (K): HA 4.050 4.050 4.078 -0.028 RESID 143 (K): CA 59.368 59.368 59.164 0.204 RESID 143 (K): CB 32.794 32.794 32.268 0.526 RESID 143 (K): H 7.664 7.664 8.195 -0.531 RESID 144 (Y): HA 4.275 4.275 4.227 0.048 RESID 144 (Y): CA 62.445 62.445 62.016 0.429 RESID 144 (Y): CB 39.542 39.542 38.483 1.059 RESID 144 (Y): H 8.269 8.269 8.710 -0.441 RESID 145 (A): N 118.744 118.744 121.744 -3.000 RESID 145 (A): HA 3.667 3.667 4.080 -0.413 RESID 145 (A): CA 54.777 54.777 55.521 -0.744 RESID 145 (A): CB 18.761 18.761 18.467 0.294 RESID 145 (A): H 8.825 8.825 9.087 -0.262 RESID 146 (R): N 116.092 116.092 118.237 -2.145 RESID 146 (R): HA 3.865 3.865 4.063 -0.198 RESID 146 (R): CA 59.666 59.666 59.021 0.645 RESID 146 (R): CB 30.400 30.400 29.545 0.855 RESID 146 (R): H 8.024 8.024 8.054 -0.030 RESID 147 (W): N 119.666 119.666 121.051 -1.385 RESID 147 (W): HA 4.224 4.224 4.306 -0.082 RESID 147 (W): CA 60.996 60.996 59.970 1.026 RESID 147 (W): CB 28.593 28.593 29.308 -0.715 RESID 147 (W): H 8.014 8.014 8.555 -0.541 RESID 148 (K): N 118.775 118.775 118.352 0.423 RESID 148 (K): HA 3.212 3.212 3.791 -0.579 RESID 148 (K): CA 58.399 58.399 58.218 0.181 RESID 148 (K): CB 30.846 30.846 31.516 -0.670 RESID 148 (K): H 8.619 8.619 8.342 0.277 RESID 149 (A): HA 3.889 3.889 4.047 -0.158 RESID 149 (A): CA 55.906 55.906 55.653 0.253 RESID 149 (A): CB 18.443 18.443 18.194 0.249 RESID 149 (A): H 7.813 7.813 8.266 -0.453 RESID 150 (T): N 112.174 112.174 116.673 -4.499 RESID 150 (T): HA 3.721 3.721 4.132 -0.411 RESID 150 (T): CA 66.282 66.282 66.940 -0.658 RESID 150 (T): CB 68.853 68.853 68.778 0.075 RESID 150 (T): H 7.232 7.232 7.751 -0.519 RESID 151 (Y): N 123.353 123.353 123.902 -0.549 RESID 151 (Y): HA 4.005 4.005 4.143 -0.138 RESID 151 (Y): CA 60.334 60.334 62.494 -2.160 RESID 151 (Y): CB 38.246 38.246 38.227 0.019 RESID 151 (Y): H 8.513 8.513 8.182 0.331 RESID 152 (I): N 119.933 119.933 119.105 0.828 RESID 152 (I): HA 2.789 2.789 3.561 -0.772 RESID 152 (I): CA 65.885 65.885 66.269 -0.384 RESID 152 (I): CB 38.194 38.194 37.844 0.350 RESID 152 (I): H 8.860 8.860 8.702 0.158 RESID 153 (H): N 117.221 117.221 119.875 -2.654 RESID 153 (H): HA 3.957 3.957 4.093 -0.136 RESID 153 (H): CA 60.290 60.290 60.613 -0.323 RESID 153 (H): CB 30.363 30.363 29.948 0.415 RESID 153 (H): H 7.757 7.757 8.384 -0.627 RESID 154 (N): N 117.429 117.429 117.865 -0.436 RESID 154 (N): HA 4.124 4.124 4.150 -0.026 RESID 154 (N): CA 55.977 55.977 56.407 -0.430 RESID 154 (N): CB 37.579 37.579 38.449 -0.870 RESID 154 (N): H 8.355 8.355 8.620 -0.265 RESID 155 (C): N 118.306 118.306 118.857 -0.551 RESID 155 (C): HA 3.881 3.881 3.898 -0.017 RESID 155 (C): CA 64.039 64.039 64.097 -0.058 RESID 155 (C): CB 26.124 26.124 27.699 -1.575 RESID 155 (C): H 8.020 8.020 8.187 -0.167 RESID 156 (L): N 118.448 118.448 121.497 -3.049 RESID 156 (L): HA 3.944 3.944 4.128 -0.184 RESID 156 (L): CA 57.844 57.844 57.880 -0.036 RESID 156 (L): CB 40.196 40.196 41.881 -1.685 RESID 156 (L): H 8.139 8.139 8.707 -0.568 RESID 157 (K): N 120.180 120.180 120.334 -0.154 RESID 157 (K): HA 3.896 3.896 3.887 0.009 RESID 157 (K): CA 58.474 58.474 59.003 -0.529 RESID 157 (K): CB 31.852 31.852 31.991 -0.139 RESID 157 (K): H 7.912 7.912 8.304 -0.392 RESID 158 (N): N 115.220 115.220 115.000 0.220 RESID 158 (N): HA 4.730 4.730 4.685 0.045 RESID 158 (N): CB 39.411 39.411 38.400 1.011 RESID 158 (N): H 7.422 7.422 7.641 -0.219 RESID 159 (G): N 108.815 108.815 107.483 1.332 RESID 159 (G): CA 46.296 46.296 45.643 0.653 RESID 159 (G): H 7.752 7.752 7.917 -0.165 RESID 160 (E): N 119.601 119.601 120.109 -0.508 RESID 160 (E): HA 4.421 4.421 4.508 -0.087 RESID 160 (E): CA 54.102 54.102 54.796 -0.694 RESID 160 (E): CB 31.969 31.969 31.776 0.193 RESID 160 (E): H 8.174 8.174 8.182 -0.008 RESID 161 (T): N 120.600 120.600 120.900 -0.300 RESID 161 (T): HA 4.341 4.341 4.123 0.218 RESID 161 (T): CB 69.624 69.624 68.597 1.027 RESID 161 (T): H 8.714 8.714 8.303 0.411 RESID 162 (P): HA 4.277 4.277 4.428 -0.151 RESID 162 (P): CA 61.790 61.790 62.553 -0.763 RESID 162 (P): CB 31.178 31.178 32.540 -1.362 N HA C CA CB H RESID 3 (A): -0.333 -0.384 ----- 0.397 -1.067 -0.110 RESID 4 (L): -0.563 -0.228 ----- -0.003 -0.412 -0.323 RESID 5 (A): 3.891 0.088 ----- -0.326 -0.702 0.399 RESID 6 (P): ----- -0.189 ----- -0.324 -0.321 ----- RESID 7 (L): -0.143 -0.450 ----- 1.107 -2.097 0.007 RESID 8 (P): ----- 0.044 ----- ----- ----- ----- RESID 9 (P): ----- -0.064 ----- -0.769 -0.535 ----- RESID 10 (L): 0.645 -0.478 ----- -0.291 0.447 -0.071 RESID 11 (P): ----- -0.045 ----- -0.279 0.390 ----- RESID 12 (A): 2.695 -0.033 ----- 0.439 -0.641 0.385 RESID 13 (Q): -2.434 0.001 ----- 0.126 -0.270 1.194 RESID 14 (F): 1.511 0.216 ----- -2.927 -0.518 0.687 RESID 15 (K): 0.493 -0.095 ----- 0.586 -0.217 -0.249 RESID 16 (S): -2.926 -0.019 ----- -0.309 -0.472 0.525 RESID 17 (I): -0.199 1.089 ----- 0.051 1.391 -0.462 RESID 18 (Q): -0.221 -0.041 ----- 0.263 0.385 0.153 RESID 19 (H): 1.495 0.177 ----- -1.258 0.626 1.179 RESID 20 (H): 5.285 -0.400 ----- 1.677 0.268 0.156 RESID 21 (L): 1.690 -0.060 ----- -0.981 0.352 0.040 RESID 22 (R): 1.929 0.258 ----- -0.124 0.040 -0.033 RESID 23 (T): 0.641 -0.062 ----- 0.362 -0.321 -0.130 RESID 24 (A): 0.885 -0.107 ----- 1.311 0.844 0.254 RESID 25 (Q): -1.022 0.379 ----- -0.709 0.040 -0.310 RESID 26 (E): -0.052 -0.115 ----- -0.315 -0.445 0.654 RESID 27 (H): -3.256 -0.065 ----- -0.553 -0.349 -0.938 RESID 28 (D): 3.977 -0.081 ----- 1.860 -0.193 -0.861 RESID 29 (K): -3.533 0.020 ----- -0.695 -0.674 0.434 RESID 30 (R): -1.284 0.119 ----- -0.198 1.593 0.247 RESID 31 (D): -4.688 -0.343 ----- -0.183 -1.036 0.493 RESID 32 (P): ----- 0.189 ----- -1.540 0.697 ----- RESID 33 (V): 0.308 -0.240 ----- 0.243 -0.133 -0.348 RESID 34 (V): 0.710 0.023 ----- -0.074 1.278 -0.175 RESID 35 (A): -1.183 -0.078 ----- 0.670 0.980 0.280 RESID 36 (Y): -2.588 -0.088 ----- -0.587 -0.189 0.135 RESID 37 (Y): -0.318 -0.050 ----- 1.448 -0.517 0.236 RESID 38 (C): -2.589 0.347 ----- 0.676 0.313 -0.226 RESID 39 (R): -1.796 -0.196 ----- 1.217 ----- -1.503 RESID 40 (L): 1.650 -0.089 ----- 0.680 0.941 0.735 RESID 41 (Y): -1.781 -0.537 ----- 0.566 0.955 0.614 RESID 42 (A): 2.397 -0.075 ----- 0.303 0.308 0.118 RESID 43 (M): 0.012 -0.072 ----- -0.767 ----- 0.195 RESID 44 (Q): -1.709 -0.119 ----- -0.068 -0.627 0.297 RESID 45 (T): -0.134 -0.321 ----- -0.407 -0.307 0.436 RESID 46 (G): 0.325 ----- ----- -0.486 ----- 0.427 RESID 47 (M): -1.528 -0.575 ----- 0.037 0.208 0.356 RESID 48 (K): -3.732 -0.029 ----- -0.948 0.024 -0.664 RESID 49 (I): 3.883 -0.130 ----- 1.037 0.191 -0.661 RESID 50 (D): -1.049 -0.450 ----- 2.643 -0.522 0.182 RESID 51 (S): -3.789 0.489 ----- -3.754 0.613 -0.197 RESID 52 (K): 2.394 -0.139 ----- ----- 1.720 1.032 RESID 53 (T): 2.978 -0.411 ----- 2.373 -2.077 1.211 RESID 54 (P): ----- -0.141 ----- 1.057 -0.339 ----- RESID 55 (E): -1.574 -0.215 ----- 0.965 -0.876 0.927 RESID 56 (C): -0.312 -0.377 ----- 0.726 -0.650 -1.315 RESID 57 (R): -0.554 0.010 ----- 0.353 ----- 0.149 RESID 58 (K): 0.462 0.030 ----- -0.421 -0.157 0.171 RESID 59 (F): -1.095 -0.467 ----- 1.379 0.588 -0.326 RESID 60 (L): -2.120 0.156 ----- -0.366 -0.218 0.389 RESID 61 (S): -0.225 0.142 ----- -0.307 -0.453 -0.395 RESID 62 (K): -1.273 0.104 ----- -1.247 -1.261 -0.729 RESID 63 (L): 1.262 0.133 ----- 0.049 -0.159 -0.054 RESID 64 (M): 3.622 0.109 ----- 0.828 0.464 0.334 RESID 65 (D): -0.736 -0.012 ----- 0.125 0.028 0.014 RESID 66 (Q): 0.298 0.048 ----- ----- -0.578 0.031 RESID 67 (L): -0.559 -0.041 ----- 0.819 ----- 0.759 RESID 68 (E): -0.435 -0.010 ----- 0.028 0.984 0.537 RESID 69 (A): -0.428 0.083 ----- -0.024 0.005 0.003 RESID 70 (L): 1.257 0.132 ----- -0.171 0.866 0.649 RESID 71 (K): ----- -0.305 ----- ----- -0.151 0.840 RESID 72 (K): -1.318 0.039 ----- 0.023 ----- -0.563 RESID 73 (Q): 0.877 -0.043 ----- -0.280 0.259 0.021 RESID 74 (L): 0.563 0.318 ----- -1.247 -0.067 0.267 RESID 75 (G): -0.243 ----- ----- 1.287 ----- -0.905 RESID 76 (D): -6.162 -0.221 ----- -0.604 -0.072 -0.002 RESID 77 (N): -0.083 -0.439 ----- 1.723 -1.873 -0.156 RESID 78 (E): 3.643 0.158 ----- -1.118 -0.132 0.280 RESID 79 (A): -2.949 -0.097 ----- -1.572 0.919 -0.115 RESID 80 (I): 0.331 0.211 ----- -3.220 -1.021 0.662 RESID 81 (T): -3.582 -0.008 ----- -0.882 -0.388 -0.233 RESID 82 (Q): -2.253 0.320 ----- ----- -0.146 -0.021 RESID 83 (E): -0.181 -0.222 ----- 1.505 0.002 0.071 RESID 84 (I): 0.506 0.128 ----- -0.676 0.791 0.574 RESID 85 (V): 2.767 0.020 ----- -1.075 0.074 -0.671 RESID 86 (G): 3.354 ----- ----- 1.952 ----- 0.288 RESID 87 (C): 0.195 -0.894 ----- -1.791 -1.240 -0.201 RESID 88 (A): -2.901 0.181 ----- -0.159 -0.199 -0.679 RESID 89 (H): -1.114 -0.073 ----- -0.545 0.445 0.521 RESID 90 (L): 1.027 0.027 ----- -0.196 0.161 0.184 RESID 91 (E): 0.102 -0.052 ----- 0.531 0.468 1.039 RESID 92 (N): -1.591 0.026 ----- 0.015 -0.223 0.248 RESID 93 (Y): 1.209 0.389 ----- -1.599 0.721 -0.322 RESID 94 (A): -1.435 -0.201 ----- 0.025 -0.532 0.912 RESID 95 (L): ----- 0.312 ----- ----- 0.268 0.538 RESID 96 (K): 0.012 0.044 ----- 0.372 0.039 0.019 RESID 97 (M): 1.287 -0.017 ----- 0.101 0.283 -0.045 RESID 98 (F): -1.210 -0.273 ----- 0.008 0.934 0.321 RESID 99 (L): -0.746 -0.073 ----- -0.622 -0.344 0.453 RESID 100 (Y): -0.818 0.272 ----- -1.118 -0.597 -0.385 RESID 101 (A): 1.927 -0.674 ----- 0.714 -1.450 -0.690 RESID 102 (D): -1.927 -0.019 ----- -0.634 2.075 0.687 RESID 103 (N): -1.053 -0.077 ----- 0.074 -0.325 -0.376 RESID 104 (E): -1.250 -0.220 ----- -0.085 ----- -0.188 RESID 105 (D): 0.349 -0.241 ----- 0.640 2.821 0.179 RESID 106 (R): -3.618 -0.343 ----- 1.048 -0.060 0.552 RESID 107 (A): 0.589 0.063 ----- -0.997 -0.174 -0.199 RESID 108 (G): 2.773 ----- ----- 0.857 ----- 0.297 RESID 109 (R): -0.150 -0.133 ----- -0.327 ----- 0.291 RESID 110 (F): -1.729 -0.026 ----- -1.448 ----- -0.607 RESID 111 (H): -4.834 -0.132 ----- ----- -0.908 -1.419 RESID 112 (K): -0.064 -0.202 ----- ----- ----- -0.544 RESID 113 (N): 0.479 0.227 ----- ----- -0.021 0.112 RESID 114 (M): 2.410 0.146 ----- -0.350 ----- 0.440 RESID 115 (I): 3.821 -0.241 ----- 1.491 1.483 -0.091 RESID 116 (K): -1.816 0.091 ----- -0.246 0.185 0.412 RESID 117 (S): 0.669 -0.123 ----- 0.854 0.317 -0.077 RESID 118 (F): 0.303 0.166 ----- -0.682 0.220 0.360 RESID 119 (Y): -2.363 -0.225 ----- 0.403 -0.287 0.317 RESID 120 (T): 1.641 -0.184 ----- 0.834 -0.228 0.884 RESID 121 (A): -0.997 0.032 ----- 1.159 -0.885 0.277 RESID 122 (S): -3.817 -0.069 ----- 0.524 0.126 -0.009 RESID 123 (L): -1.932 0.037 ----- -0.853 -0.294 0.017 RESID 124 (L): -2.364 -0.049 ----- -1.081 1.041 0.527 RESID 125 (I): -0.886 0.122 ----- 1.052 0.614 0.102 RESID 126 (D): -3.279 -0.130 ----- 0.769 -0.480 -0.436 RESID 127 (V): 2.390 -0.600 ----- 0.092 -1.301 -0.031 RESID 128 (I): 0.784 -0.166 ----- 0.631 -0.417 0.515 RESID 129 (T): -1.126 0.651 ----- -1.487 1.375 -0.621 RESID 130 (V): 1.000 0.321 ----- -1.091 0.220 0.891 RESID 131 (F): -3.301 0.110 ----- -2.275 -0.198 -0.527 RESID 132 (G): 1.536 ----- ----- -1.053 ----- -0.250 RESID 133 (E): -2.397 -0.444 ----- 0.743 0.239 -0.188 RESID 134 (L): -4.729 -0.210 ----- -0.039 1.007 0.052 RESID 135 (T): -5.819 -0.271 ----- -0.188 -1.223 0.004 RESID 136 (D): -1.722 -0.179 ----- 0.110 -0.553 -0.008 RESID 137 (E): -1.353 -0.209 ----- -0.719 -0.409 0.614 RESID 138 (N): 2.412 -0.061 ----- -0.599 0.081 -0.793 RESID 139 (V): 1.413 -0.315 ----- 0.466 0.648 0.310 RESID 140 (K): ----- -0.023 ----- 0.031 0.277 -0.323 RESID 141 (H): -1.007 -0.141 ----- -2.215 -1.369 0.675 RESID 142 (R): ----- -0.344 ----- 1.551 ----- 0.488 RESID 143 (K): -1.219 -0.028 ----- 0.204 0.526 -0.531 RESID 144 (Y): ----- 0.048 ----- 0.429 1.059 -0.441 RESID 145 (A): -3.000 -0.413 ----- -0.744 0.294 -0.262 RESID 146 (R): -2.145 -0.198 ----- 0.645 0.855 -0.030 RESID 147 (W): -1.385 -0.082 ----- 1.026 -0.715 -0.541 RESID 148 (K): 0.423 -0.579 ----- 0.181 -0.670 0.277 RESID 149 (A): ----- -0.158 ----- 0.253 0.249 -0.453 RESID 150 (T): -4.499 -0.411 ----- -0.658 0.075 -0.519 RESID 151 (Y): -0.549 -0.138 ----- -2.160 0.019 0.331 RESID 152 (I): 0.828 -0.772 ----- -0.384 0.350 0.158 RESID 153 (H): -2.654 -0.136 ----- -0.323 0.415 -0.627 RESID 154 (N): -0.436 -0.026 ----- -0.430 -0.870 -0.265 RESID 155 (C): -0.551 -0.017 ----- -0.058 -1.575 -0.167 RESID 156 (L): -3.049 -0.184 ----- -0.036 -1.685 -0.568 RESID 157 (K): -0.154 0.009 ----- -0.529 -0.139 -0.392 RESID 158 (N): 0.220 0.045 ----- ----- 1.011 -0.219 RESID 159 (G): 1.332 ----- ----- 0.653 ----- -0.165 RESID 160 (E): -0.508 -0.087 ----- -0.694 0.193 -0.008 RESID 161 (T): -0.300 0.218 ----- ----- 1.027 0.411 RESID 162 (P): ----- -0.151 ----- -0.763 -1.362 ----- DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 148 Average Difference: 0.414 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 167 Average Difference: 0.061 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 150 Average Difference: 0.066 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 143 Average Difference: 0.019 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 154 Average Difference: -0.049 +/- 0.506 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.894 125.894 123.641 2.253 RESID 2 (A): HA 4.192 4.192 5.311 -1.119 RESID 2 (A): CA 52.096 52.096 51.911 0.185 RESID 2 (A): CB 19.072 19.072 21.171 -2.099 RESID 2 (A): H 8.413 8.413 8.762 -0.349 RESID 3 (A): N 123.543 123.543 124.624 -1.081 RESID 3 (A): HA 4.226 4.226 4.567 -0.341 RESID 3 (A): CA 51.943 51.943 51.946 -0.003 RESID 3 (A): CB 18.992 18.992 20.722 -1.730 RESID 3 (A): H 8.233 8.233 8.178 0.055 RESID 4 (L): N 121.641 121.641 120.861 0.780 RESID 4 (L): HA 4.284 4.284 4.580 -0.296 RESID 4 (L): CA 53.885 53.885 54.768 -0.883 RESID 4 (L): CB 42.307 42.307 42.335 -0.028 RESID 4 (L): H 8.114 8.114 8.707 -0.593 RESID 5 (A): N 128.329 128.329 124.231 4.098 RESID 5 (A): HA 4.453 4.453 4.703 -0.250 RESID 5 (A): CA 50.164 50.164 50.023 0.141 RESID 5 (A): CB 17.687 17.687 18.395 -0.708 RESID 5 (A): H 8.623 8.623 8.118 0.505 RESID 6 (P): HA 4.274 4.274 4.371 -0.097 RESID 6 (P): CA 62.403 62.403 62.901 -0.498 RESID 6 (P): CB 32.105 32.105 32.291 -0.187 RESID 7 (L): N 122.228 122.228 121.036 1.192 RESID 7 (L): HA 4.324 4.324 4.558 -0.234 RESID 7 (L): CA 52.914 52.914 52.338 0.576 RESID 7 (L): CB 40.952 40.952 42.792 -1.840 RESID 7 (L): H 8.264 8.264 8.044 0.220 RESID 8 (P): HA 4.745 4.745 4.555 0.190 RESID 9 (P): HA 4.200 4.200 4.296 -0.096 RESID 9 (P): CA 62.648 62.648 63.150 -0.502 RESID 9 (P): CB 31.646 31.646 32.106 -0.460 RESID 10 (L): N 125.824 125.824 125.489 0.335 RESID 10 (L): HA 3.742 3.742 4.398 -0.656 RESID 10 (L): CA 53.064 53.064 54.295 -1.231 RESID 10 (L): CB 42.980 42.980 41.897 1.083 RESID 10 (L): H 8.172 8.172 8.297 -0.125 RESID 11 (P): HA 4.175 4.175 4.255 -0.080 RESID 11 (P): CA 62.124 62.124 62.548 -0.424 RESID 11 (P): CB 32.442 32.442 32.084 0.358 RESID 12 (A): N 128.292 128.292 125.834 2.458 RESID 12 (A): HA 3.920 3.920 4.002 -0.082 RESID 12 (A): CA 55.057 55.057 54.408 0.649 RESID 12 (A): CB 17.918 17.918 19.066 -1.147 RESID 12 (A): H 8.851 8.851 8.253 0.598 RESID 13 (Q): N 115.075 115.075 116.834 -1.759 RESID 13 (Q): HA 4.024 4.024 4.081 -0.057 RESID 13 (Q): CA 58.436 58.436 58.009 0.427 RESID 13 (Q): CB 28.058 28.058 27.892 0.166 RESID 13 (Q): H 9.448 9.448 8.504 0.944 RESID 14 (F): N 116.832 116.832 119.367 -2.535 RESID 14 (F): HA 4.865 4.865 4.600 0.265 RESID 14 (F): CA 52.224 52.224 54.871 -2.647 RESID 14 (F): CB 36.841 36.841 36.591 0.250 RESID 14 (F): H 7.970 7.970 7.969 0.001 RESID 15 (K): N 120.886 120.886 121.261 -0.375 RESID 15 (K): HA 3.852 3.852 3.968 -0.116 RESID 15 (K): CA 60.248 60.248 59.845 0.403 RESID 15 (K): CB 32.137 32.137 31.690 0.447 RESID 15 (K): H 7.358 7.358 7.610 -0.252 RESID 16 (S): N 111.755 111.755 116.100 -4.345 RESID 16 (S): HA 4.321 4.321 4.249 0.072 RESID 16 (S): CA 61.099 61.099 61.716 -0.617 RESID 16 (S): CB 62.700 62.700 63.534 -0.834 RESID 16 (S): H 8.733 8.733 7.937 0.796 RESID 17 (I): N 113.676 113.676 116.762 -3.086 RESID 17 (I): HA 6.002 6.002 4.975 1.027 RESID 17 (I): CA 60.675 60.675 60.062 0.613 RESID 17 (I): CB 37.907 37.907 36.699 1.208 RESID 17 (I): H 7.692 7.692 7.548 0.144 RESID 18 (Q): N 122.213 122.213 122.765 -0.552 RESID 18 (Q): HA 3.875 3.875 3.875 -0.000 RESID 18 (Q): CA 59.886 59.886 59.913 -0.028 RESID 18 (Q): CB 29.027 29.027 28.544 0.483 RESID 18 (Q): H 7.810 7.810 7.755 0.055 RESID 19 (H): N 118.333 118.333 115.960 2.373 RESID 19 (H): HA 4.547 4.547 4.435 0.112 RESID 19 (H): CA 58.358 58.358 58.808 -0.450 RESID 19 (H): CB 30.164 30.164 29.241 0.923 RESID 19 (H): H 9.436 9.436 8.397 1.039 RESID 20 (H): N 124.401 124.401 119.663 4.738 RESID 20 (H): HA 3.958 3.958 4.328 -0.370 RESID 20 (H): CA 62.329 62.329 60.629 1.700 RESID 20 (H): CB 30.170 30.170 30.078 0.091 RESID 20 (H): H 8.456 8.456 8.117 0.339 RESID 21 (L): N 118.826 118.826 117.415 1.411 RESID 21 (L): HA 4.096 4.096 4.203 -0.107 RESID 21 (L): CA 57.730 57.730 58.819 -1.089 RESID 21 (L): CB 41.415 41.415 41.130 0.285 RESID 21 (L): H 8.028 8.028 8.180 -0.152 RESID 22 (R): N 121.674 121.674 119.921 1.753 RESID 22 (R): HA 4.227 4.227 4.041 0.186 RESID 22 (R): CA 59.535 59.535 59.896 -0.361 RESID 22 (R): CB 29.809 29.809 30.064 -0.255 RESID 22 (R): H 8.103 8.103 7.958 0.145 RESID 23 (T): N 116.419 116.419 116.088 0.331 RESID 23 (T): HA 4.113 4.113 4.200 -0.087 RESID 23 (T): CA 67.072 67.072 66.558 0.514 RESID 23 (T): CB 68.245 68.245 68.379 -0.134 RESID 23 (T): H 8.208 8.208 8.271 -0.063 RESID 24 (A): N 125.741 125.741 124.729 1.012 RESID 24 (A): HA 3.928 3.928 4.236 -0.308 RESID 24 (A): CA 56.675 56.675 55.025 1.650 RESID 24 (A): CB 19.011 19.011 18.275 0.736 RESID 24 (A): H 8.149 8.149 7.837 0.312 RESID 25 (Q): N 115.916 115.916 117.950 -2.034 RESID 25 (Q): HA 4.375 4.375 3.990 0.385 RESID 25 (Q): CA 58.060 58.060 59.077 -1.017 RESID 25 (Q): CB 28.423 28.423 28.641 -0.218 RESID 25 (Q): H 7.785 7.785 8.153 -0.368 RESID 26 (E): N 117.821 117.821 118.159 -0.338 RESID 26 (E): HA 4.089 4.089 4.019 0.070 RESID 26 (E): CA 58.165 58.165 58.851 -0.686 RESID 26 (E): CB 29.323 29.323 29.212 0.111 RESID 26 (E): H 8.457 8.457 7.870 0.587 RESID 27 (H): N 115.762 115.762 119.797 -4.035 RESID 27 (H): HA 4.380 4.380 4.355 0.025 RESID 27 (H): CA 59.076 59.076 59.261 -0.186 RESID 27 (H): CB 29.049 29.049 29.867 -0.818 RESID 27 (H): H 7.962 7.962 8.103 -0.141 RESID 28 (D): N 123.640 123.640 119.042 4.598 RESID 28 (D): HA 4.332 4.332 4.408 -0.076 RESID 28 (D): CA 58.935 58.935 56.675 2.260 RESID 28 (D): CB 40.355 40.355 40.985 -0.630 RESID 28 (D): H 7.593 7.593 8.243 -0.650 RESID 29 (K): N 113.398 113.398 117.208 -3.810 RESID 29 (K): HA 4.395 4.395 4.171 0.224 RESID 29 (K): CA 56.654 56.654 58.122 -1.468 RESID 29 (K): CB 32.708 32.708 32.864 -0.156 RESID 29 (K): H 8.013 8.013 7.616 0.397 RESID 30 (R): N 117.542 117.542 117.411 0.131 RESID 30 (R): HA 4.244 4.244 4.192 0.052 RESID 30 (R): CA 57.994 57.994 58.266 -0.272 RESID 30 (R): CB 32.658 32.658 31.442 1.216 RESID 30 (R): H 7.873 7.873 7.643 0.230 RESID 31 (D): N 112.265 112.265 116.352 -4.087 RESID 31 (D): HA 4.866 4.866 5.007 -0.141 RESID 31 (D): CA 52.200 52.200 51.939 0.261 RESID 31 (D): CB 40.932 40.932 43.551 -2.619 RESID 31 (D): H 8.808 8.808 8.376 0.432 RESID 32 (P): HA 4.411 4.411 4.619 -0.208 RESID 32 (P): CA 63.963 63.963 64.709 -0.746 RESID 32 (P): CB 32.908 32.908 33.010 -0.102 RESID 33 (V): N 117.414 117.414 119.789 -2.375 RESID 33 (V): HA 3.480 3.480 3.676 -0.196 RESID 33 (V): CA 66.518 66.518 66.495 0.023 RESID 33 (V): CB 31.120 31.120 30.871 0.249 RESID 33 (V): H 7.656 7.656 7.956 -0.300 RESID 34 (V): N 120.456 120.456 120.039 0.417 RESID 34 (V): HA 3.561 3.561 3.648 -0.087 RESID 34 (V): CA 66.828 66.828 66.680 0.148 RESID 34 (V): CB 32.442 32.442 30.622 1.820 RESID 34 (V): H 7.234 7.234 9.172 -1.938 RESID 35 (A): N 121.869 121.869 122.958 -1.089 RESID 35 (A): HA 3.909 3.909 4.007 -0.098 RESID 35 (A): CA 56.024 56.024 55.373 0.651 RESID 35 (A): CB 19.264 19.264 18.331 0.933 RESID 35 (A): H 8.096 8.096 7.613 0.483 RESID 36 (Y): N 117.995 117.995 120.625 -2.630 RESID 36 (Y): HA 3.826 3.826 3.942 -0.116 RESID 36 (Y): CA 62.044 62.044 62.720 -0.676 RESID 36 (Y): CB 38.136 38.136 38.353 -0.217 RESID 36 (Y): H 8.271 8.271 8.059 0.212 RESID 37 (Y): N 116.773 116.773 117.270 -0.497 RESID 37 (Y): HA 4.046 4.046 4.089 -0.043 RESID 37 (Y): CA 63.831 63.831 62.414 1.417 RESID 37 (Y): CB 37.749 37.749 38.286 -0.537 RESID 37 (Y): H 8.213 8.213 7.963 0.250 RESID 38 (C): N 116.194 116.194 119.040 -2.846 RESID 38 (C): HA 4.370 4.370 3.986 0.384 RESID 38 (C): CA 64.389 64.389 63.831 0.558 RESID 38 (C): CB 27.945 27.945 27.720 0.225 RESID 38 (C): H 8.695 8.695 8.863 -0.168 RESID 39 (R): N 117.023 117.023 120.557 -3.534 RESID 39 (R): HA 3.804 3.804 4.027 -0.223 RESID 39 (R): CA 60.198 60.198 59.624 0.574 RESID 39 (R): H 7.005 7.005 8.479 -1.474 RESID 40 (L): N 123.317 123.317 120.619 2.698 RESID 40 (L): HA 3.813 3.813 3.851 -0.038 RESID 40 (L): CA 58.181 58.181 57.666 0.515 RESID 40 (L): CB 42.085 42.085 41.221 0.863 RESID 40 (L): H 8.326 8.326 7.701 0.625 RESID 41 (Y): N 118.320 118.320 120.056 -1.736 RESID 41 (Y): HA 3.732 3.732 3.941 -0.209 RESID 41 (Y): CA 61.418 61.418 61.863 -0.445 RESID 41 (Y): CB 38.953 38.953 38.166 0.786 RESID 41 (Y): H 8.533 8.533 7.926 0.607 RESID 42 (A): N 123.644 123.644 121.464 2.180 RESID 42 (A): HA 3.482 3.482 3.834 -0.352 RESID 42 (A): CA 55.157 55.157 54.958 0.199 RESID 42 (A): CB 18.413 18.413 18.432 -0.019 RESID 42 (A): H 7.962 7.962 7.912 0.050 RESID 43 (M): N 117.932 117.932 118.873 -0.941 RESID 43 (M): HA 3.696 3.696 3.875 -0.179 RESID 43 (M): CA 58.675 58.675 60.060 -1.385 RESID 43 (M): H 8.433 8.433 8.371 0.062 RESID 44 (Q): N 116.738 116.738 117.788 -1.050 RESID 44 (Q): HA 3.773 3.773 3.854 -0.081 RESID 44 (Q): CA 58.924 58.924 58.832 0.092 RESID 44 (Q): CB 27.921 27.921 27.996 -0.075 RESID 44 (Q): H 8.307 8.307 8.179 0.128 RESID 45 (T): N 116.249 116.249 116.903 -0.654 RESID 45 (T): HA 3.479 3.479 3.694 -0.215 RESID 45 (T): CA 66.529 66.529 66.733 -0.203 RESID 45 (T): CB 67.635 67.635 67.956 -0.321 RESID 45 (T): H 7.954 7.954 8.046 -0.092 RESID 46 (G): N 110.016 110.016 108.709 1.307 RESID 46 (G): CA 46.653 46.653 46.293 0.360 RESID 46 (G): H 8.429 8.429 8.079 0.350 RESID 47 (M): N 118.040 118.040 121.494 -3.454 RESID 47 (M): HA 3.876 3.876 4.013 -0.137 RESID 47 (M): CA 58.136 58.136 58.180 -0.044 RESID 47 (M): CB 32.445 32.445 32.722 -0.277 RESID 47 (M): H 8.160 8.160 8.053 0.107 RESID 48 (K): N 116.712 116.712 119.339 -2.627 RESID 48 (K): HA 4.012 4.012 3.965 0.047 RESID 48 (K): CA 57.945 57.945 58.705 -0.760 RESID 48 (K): CB 32.533 32.533 32.278 0.255 RESID 48 (K): H 6.958 6.958 7.600 -0.642 RESID 49 (I): N 120.903 120.903 118.521 2.382 RESID 49 (I): HA 3.718 3.718 3.751 -0.033 RESID 49 (I): CA 64.863 64.863 63.872 0.991 RESID 49 (I): CB 39.087 39.087 37.160 1.927 RESID 49 (I): H 7.609 7.609 7.469 0.140 RESID 50 (D): N 115.959 115.959 118.767 -2.808 RESID 50 (D): HA 4.488 4.488 4.832 -0.344 RESID 50 (D): CA 55.393 55.393 53.937 1.456 RESID 50 (D): CB 40.952 40.952 42.358 -1.406 RESID 50 (D): H 8.214 8.214 8.450 -0.236 RESID 51 (S): N 115.917 115.917 112.680 3.237 RESID 51 (S): HA 4.566 4.566 4.596 -0.030 RESID 51 (S): CA 56.544 56.544 58.278 -1.734 RESID 51 (S): CB 64.126 64.126 65.310 -1.184 RESID 51 (S): H 8.438 8.438 8.039 0.399 RESID 52 (K): N 122.213 122.213 120.622 1.591 RESID 52 (K): HA 4.438 4.438 4.634 -0.196 RESID 52 (K): CB 35.344 35.344 33.327 2.017 RESID 52 (K): H 8.937 8.937 8.150 0.787 RESID 53 (T): N 122.291 122.291 117.187 5.104 RESID 53 (T): HA 4.273 4.273 4.821 -0.548 RESID 53 (T): CA 61.837 61.837 57.813 4.024 RESID 53 (T): CB 68.067 68.067 70.824 -2.757 RESID 53 (T): H 9.437 9.437 8.028 1.409 RESID 54 (P): HA 4.050 4.050 4.082 -0.032 RESID 54 (P): CA 66.870 66.870 65.556 1.314 RESID 54 (P): CB 31.670 31.670 31.655 0.015 RESID 55 (E): N 116.532 116.532 117.594 -1.062 RESID 55 (E): HA 4.024 4.024 4.253 -0.229 RESID 55 (E): CA 59.870 59.870 58.806 1.064 RESID 55 (E): CB 28.759 28.759 29.561 -0.802 RESID 55 (E): H 9.352 9.352 7.658 1.694 RESID 56 (C): N 119.066 119.066 119.708 -0.642 RESID 56 (C): HA 3.759 3.759 4.084 -0.325 RESID 56 (C): CA 63.167 63.167 61.350 1.817 RESID 56 (C): CB 26.891 26.891 27.439 -0.548 RESID 56 (C): H 7.126 7.126 8.247 -1.121 RESID 57 (R): N 119.779 119.779 121.009 -1.230 RESID 57 (R): HA 3.876 3.876 3.838 0.038 RESID 57 (R): CA 60.025 60.025 60.498 -0.473 RESID 57 (R): H 8.252 8.252 9.019 -0.767 RESID 58 (K): N 119.155 119.155 117.967 1.188 RESID 58 (K): HA 4.056 4.056 4.036 0.020 RESID 58 (K): CA 59.205 59.205 59.227 -0.022 RESID 58 (K): CB 32.127 32.127 32.152 -0.025 RESID 58 (K): H 8.394 8.394 7.616 0.778 RESID 59 (F): N 119.989 119.989 121.351 -1.362 RESID 59 (F): HA 3.748 3.748 4.187 -0.439 RESID 59 (F): CA 63.103 63.103 61.741 1.362 RESID 59 (F): CB 39.644 39.644 39.291 0.353 RESID 59 (F): H 7.720 7.720 7.529 0.191 RESID 60 (L): N 117.203 117.203 119.384 -2.181 RESID 60 (L): HA 3.991 3.991 4.024 -0.033 RESID 60 (L): CA 57.969 57.969 58.016 -0.047 RESID 60 (L): CB 41.187 41.187 41.929 -0.742 RESID 60 (L): H 8.685 8.685 9.066 -0.381 RESID 61 (S): N 114.724 114.724 115.172 -0.448 RESID 61 (S): HA 4.188 4.188 4.079 0.109 RESID 61 (S): CA 61.650 61.650 62.174 -0.524 RESID 61 (S): CB 62.589 62.589 63.054 -0.465 RESID 61 (S): H 8.107 8.107 8.606 -0.499 RESID 62 (K): N 120.164 120.164 122.156 -1.992 RESID 62 (K): HA 4.147 4.147 4.070 0.077 RESID 62 (K): CA 57.139 57.139 58.353 -1.214 RESID 62 (K): CB 30.881 30.881 31.987 -1.106 RESID 62 (K): H 7.541 7.541 8.168 -0.627 RESID 63 (L): N 123.446 123.446 121.050 2.396 RESID 63 (L): HA 3.926 3.926 3.917 0.009 RESID 63 (L): CA 57.709 57.709 57.954 -0.245 RESID 63 (L): CB 41.222 41.222 41.633 -0.411 RESID 63 (L): H 8.238 8.238 8.049 0.189 RESID 64 (M): N 120.864 120.864 118.511 2.353 RESID 64 (M): HA 4.143 4.143 4.030 0.113 RESID 64 (M): CA 58.644 58.644 58.006 0.638 RESID 64 (M): CB 31.625 31.625 31.584 0.041 RESID 64 (M): H 8.608 8.608 8.342 0.266 RESID 65 (D): N 119.121 119.121 119.671 -0.550 RESID 65 (D): HA 4.373 4.373 4.354 0.019 RESID 65 (D): CA 57.390 57.390 57.356 0.034 RESID 65 (D): CB 39.956 39.956 40.175 -0.219 RESID 65 (D): H 7.857 7.857 7.889 -0.032 RESID 66 (Q): N 119.748 119.748 119.552 0.196 RESID 66 (Q): HA 4.084 4.084 3.987 0.097 RESID 66 (Q): CB 28.222 28.222 28.773 -0.551 RESID 66 (Q): H 7.703 7.703 7.622 0.081 RESID 67 (L): N 120.349 120.349 120.533 -0.184 RESID 67 (L): HA 3.890 3.890 3.930 -0.040 RESID 67 (L): CA 58.914 58.914 58.083 0.831 RESID 67 (L): H 8.356 8.356 7.718 0.638 RESID 68 (E): N 118.268 118.268 119.505 -1.237 RESID 68 (E): HA 4.018 4.018 3.981 0.037 RESID 68 (E): CA 59.174 59.174 58.962 0.211 RESID 68 (E): CB 29.419 29.419 29.025 0.394 RESID 68 (E): H 8.547 8.547 7.845 0.702 RESID 69 (A): N 122.349 122.349 122.487 -0.138 RESID 69 (A): HA 4.126 4.126 4.060 0.066 RESID 69 (A): CA 54.937 54.937 55.193 -0.256 RESID 69 (A): CB 18.147 18.147 18.116 0.031 RESID 69 (A): H 7.853 7.853 8.019 -0.166 RESID 70 (L): N 120.257 120.257 118.972 1.285 RESID 70 (L): HA 4.016 4.016 3.870 0.146 RESID 70 (L): CA 57.750 57.750 57.903 -0.153 RESID 70 (L): CB 42.623 42.623 41.676 0.947 RESID 70 (L): H 8.553 8.553 7.831 0.722 RESID 71 (K): HA 3.431 3.431 3.658 -0.227 RESID 71 (K): CB 32.132 32.132 32.363 -0.231 RESID 71 (K): H 8.636 8.636 7.993 0.643 RESID 72 (K): N 117.417 117.417 119.190 -1.773 RESID 72 (K): HA 4.007 4.007 3.994 0.013 RESID 72 (K): CA 58.936 58.936 58.528 0.408 RESID 72 (K): H 7.620 7.620 8.052 -0.432 RESID 73 (Q): N 119.180 119.180 118.523 0.657 RESID 73 (Q): HA 4.027 4.027 4.005 0.022 RESID 73 (Q): CA 58.084 58.084 58.393 -0.309 RESID 73 (Q): CB 29.044 29.044 28.672 0.372 RESID 73 (Q): H 7.798 7.798 7.923 -0.125 RESID 74 (L): N 118.230 118.230 117.375 0.855 RESID 74 (L): HA 4.258 4.258 3.931 0.327 RESID 74 (L): CA 55.050 55.050 56.334 -1.284 RESID 74 (L): CB 42.380 42.380 42.486 -0.106 RESID 74 (L): H 8.050 8.050 7.874 0.176 RESID 75 (G): N 106.441 106.441 106.636 -0.195 RESID 75 (G): CA 47.098 47.098 46.463 0.635 RESID 75 (G): H 7.420 7.420 8.478 -1.058 RESID 76 (D): N 121.520 121.520 126.455 -4.935 RESID 76 (D): HA 4.533 4.533 4.662 -0.129 RESID 76 (D): CA 53.148 53.148 52.790 0.358 RESID 76 (D): CB 39.714 39.714 39.222 0.492 RESID 76 (D): H 8.332 8.332 8.197 0.135 RESID 77 (N): N 121.250 121.250 120.436 0.814 RESID 77 (N): HA 4.489 4.489 4.895 -0.406 RESID 77 (N): CA 54.063 54.063 52.058 2.005 RESID 77 (N): CB 40.058 40.058 42.052 -1.994 RESID 77 (N): H 7.725 7.725 7.794 -0.069 RESID 78 (E): N 129.390 129.390 124.670 4.720 RESID 78 (E): HA 4.225 4.225 4.005 0.220 RESID 78 (E): CA 58.888 58.888 59.995 -1.107 RESID 78 (E): CB 29.698 29.698 29.991 -0.294 RESID 78 (E): H 9.282 9.282 8.934 0.348 RESID 79 (A): N 116.576 116.576 122.453 -5.877 RESID 79 (A): HA 4.079 4.079 4.350 -0.271 RESID 79 (A): CA 53.222 53.222 55.251 -2.029 RESID 79 (A): CB 19.347 19.347 18.323 1.024 RESID 79 (A): H 8.285 8.285 8.354 -0.069 RESID 80 (I): N 116.410 116.410 118.535 -2.125 RESID 80 (I): HA 4.043 4.043 3.665 0.378 RESID 80 (I): CA 59.695 59.695 64.108 -4.412 RESID 80 (I): CB 36.642 36.642 36.654 -0.012 RESID 80 (I): H 7.857 7.857 8.206 -0.349 RESID 81 (T): N 110.649 110.649 112.466 -1.817 RESID 81 (T): HA 4.079 4.079 4.175 -0.096 RESID 81 (T): CA 63.509 63.509 63.878 -0.369 RESID 81 (T): CB 68.764 68.764 69.286 -0.522 RESID 81 (T): H 7.869 7.869 8.127 -0.258 RESID 82 (Q): N 120.522 120.522 122.648 -2.126 RESID 82 (Q): HA 4.743 4.743 4.320 0.423 RESID 82 (Q): CB 29.184 29.184 29.125 0.059 RESID 82 (Q): H 8.016 8.016 8.315 -0.299 RESID 83 (E): N 126.907 126.907 127.208 -0.301 RESID 83 (E): HA 4.011 4.011 4.333 -0.322 RESID 83 (E): CA 60.736 60.736 59.462 1.274 RESID 83 (E): CB 29.353 29.353 29.429 -0.076 RESID 83 (E): H 9.146 9.146 9.042 0.104 RESID 84 (I): N 115.693 115.693 115.756 -0.063 RESID 84 (I): HA 3.764 3.764 3.699 0.065 RESID 84 (I): CA 63.908 63.908 64.472 -0.564 RESID 84 (I): CB 37.762 37.762 36.834 0.928 RESID 84 (I): H 8.460 8.460 8.110 0.350 RESID 85 (V): N 123.415 123.415 120.887 2.528 RESID 85 (V): HA 3.714 3.714 3.647 0.067 RESID 85 (V): CA 65.226 65.226 66.131 -0.905 RESID 85 (V): CB 31.142 31.142 31.260 -0.118 RESID 85 (V): H 7.034 7.034 7.798 -0.764 RESID 86 (G): N 110.422 110.422 107.437 2.985 RESID 86 (G): CA 49.167 49.167 47.219 1.948 RESID 86 (G): H 8.139 8.139 7.912 0.227 RESID 87 (C): N 121.087 121.087 120.529 0.558 RESID 87 (C): HA 2.923 2.923 3.684 -0.761 RESID 87 (C): CA 62.064 62.064 61.977 0.087 RESID 87 (C): CB 25.682 25.682 26.753 -1.071 RESID 87 (C): H 8.052 8.052 8.346 -0.294 RESID 88 (A): N 119.739 119.739 122.245 -2.506 RESID 88 (A): HA 4.109 4.109 3.887 0.222 RESID 88 (A): CA 54.895 54.895 55.007 -0.112 RESID 88 (A): CB 17.680 17.680 17.856 -0.176 RESID 88 (A): H 7.230 7.230 8.247 -1.017 RESID 89 (H): N 118.056 118.056 119.198 -1.142 RESID 89 (H): HA 4.172 4.172 4.254 -0.082 RESID 89 (H): CA 59.587 59.587 60.232 -0.645 RESID 89 (H): CB 30.446 30.446 29.987 0.459 RESID 89 (H): H 8.190 8.190 7.976 0.214 RESID 90 (L): N 120.375 120.375 119.381 0.994 RESID 90 (L): HA 3.953 3.953 3.876 0.077 RESID 90 (L): CA 57.959 57.959 58.246 -0.287 RESID 90 (L): CB 41.434 41.434 41.486 -0.052 RESID 90 (L): H 8.115 8.115 7.811 0.304 RESID 91 (E): N 119.711 119.711 119.730 -0.019 RESID 91 (E): HA 3.801 3.801 3.736 0.065 RESID 91 (E): CA 60.130 60.130 59.949 0.181 RESID 91 (E): CB 29.870 29.870 29.386 0.484 RESID 91 (E): H 9.186 9.186 8.226 0.960 RESID 92 (N): N 116.626 116.626 117.844 -1.218 RESID 92 (N): HA 4.411 4.411 4.401 0.010 RESID 92 (N): CA 56.280 56.280 56.327 -0.047 RESID 92 (N): CB 38.464 38.464 38.616 -0.152 RESID 92 (N): H 8.392 8.392 8.078 0.314 RESID 93 (Y): N 121.123 121.123 120.559 0.564 RESID 93 (Y): HA 4.465 4.465 4.069 0.396 RESID 93 (Y): CA 59.339 59.339 61.522 -2.183 RESID 93 (Y): CB 38.593 38.593 38.080 0.513 RESID 93 (Y): H 7.742 7.742 7.829 -0.087 RESID 94 (A): N 120.589 120.589 121.648 -1.059 RESID 94 (A): HA 3.742 3.742 4.007 -0.265 RESID 94 (A): CA 55.340 55.340 55.220 0.120 RESID 94 (A): CB 17.779 17.779 18.390 -0.611 RESID 94 (A): H 8.811 8.811 8.282 0.529 RESID 95 (L): HA 4.132 4.132 4.084 0.048 RESID 95 (L): CB 40.964 40.964 40.967 -0.003 RESID 95 (L): H 8.345 8.345 8.143 0.202 RESID 96 (K): N 119.704 119.704 119.474 0.230 RESID 96 (K): HA 3.971 3.971 3.989 -0.018 RESID 96 (K): CA 59.877 59.877 59.819 0.058 RESID 96 (K): CB 32.096 32.096 32.279 -0.183 RESID 96 (K): H 8.057 8.057 8.067 -0.010 RESID 97 (M): N 119.269 119.269 118.683 0.586 RESID 97 (M): HA 4.146 4.146 4.204 -0.058 RESID 97 (M): CA 59.020 59.020 59.506 -0.486 RESID 97 (M): CB 32.949 32.949 32.919 0.030 RESID 97 (M): H 7.791 7.791 7.803 -0.012 RESID 98 (F): N 120.493 120.493 121.515 -1.022 RESID 98 (F): HA 3.686 3.686 4.222 -0.536 RESID 98 (F): CA 62.257 62.257 62.267 -0.009 RESID 98 (F): CB 39.929 39.929 39.162 0.767 RESID 98 (F): H 8.584 8.584 9.024 -0.440 RESID 99 (L): N 118.196 118.196 119.393 -1.197 RESID 99 (L): HA 3.923 3.923 3.913 0.010 RESID 99 (L): CA 57.670 57.670 58.056 -0.387 RESID 99 (L): CB 41.371 41.371 41.661 -0.291 RESID 99 (L): H 9.148 9.148 8.775 0.373 RESID 100 (Y): N 119.695 119.695 120.539 -0.844 RESID 100 (Y): HA 4.179 4.179 3.924 0.255 RESID 100 (Y): CA 60.511 60.511 62.185 -1.674 RESID 100 (Y): CB 37.397 37.397 38.183 -0.786 RESID 100 (Y): H 7.699 7.699 8.054 -0.355 RESID 101 (A): N 123.078 123.078 120.409 2.669 RESID 101 (A): HA 2.916 2.916 3.803 -0.887 RESID 101 (A): CA 55.042 55.042 55.047 -0.005 RESID 101 (A): CB 16.049 16.049 17.925 -1.877 RESID 101 (A): H 7.385 7.385 8.040 -0.655 RESID 102 (D): N 117.073 117.073 118.950 -1.877 RESID 102 (D): HA 4.287 4.287 4.196 0.091 RESID 102 (D): CA 57.049 57.049 57.420 -0.371 RESID 102 (D): CB 42.898 42.898 40.649 2.249 RESID 102 (D): H 8.539 8.539 8.008 0.531 RESID 103 (N): N 116.630 116.630 118.169 -1.539 RESID 103 (N): HA 4.264 4.264 4.371 -0.107 RESID 103 (N): CA 56.386 56.386 55.806 0.580 RESID 103 (N): CB 38.332 38.332 38.089 0.243 RESID 103 (N): H 7.970 7.970 8.484 -0.514 RESID 104 (E): N 118.811 118.811 120.187 -1.376 RESID 104 (E): HA 3.619 3.619 3.856 -0.237 RESID 104 (E): CA 58.982 58.982 59.002 -0.020 RESID 104 (E): H 7.474 7.474 7.601 -0.127 RESID 105 (D): N 120.013 120.013 120.253 -0.240 RESID 105 (D): HA 3.818 3.818 4.311 -0.493 RESID 105 (D): CA 57.508 57.508 56.970 0.538 RESID 105 (D): CB 43.738 43.738 40.908 2.830 RESID 105 (D): H 8.212 8.212 8.038 0.174 RESID 106 (R): N 116.747 116.747 119.545 -2.798 RESID 106 (R): HA 3.804 3.804 4.098 -0.294 RESID 106 (R): CA 59.150 59.150 58.299 0.851 RESID 106 (R): CB 30.083 30.083 30.108 -0.025 RESID 106 (R): H 8.532 8.532 7.931 0.601 RESID 107 (A): N 119.388 119.388 119.964 -0.576 RESID 107 (A): HA 4.232 4.232 4.201 0.031 RESID 107 (A): CA 51.407 51.407 52.541 -1.133 RESID 107 (A): CB 18.572 18.572 18.998 -0.426 RESID 107 (A): H 7.302 7.302 7.581 -0.279 RESID 108 (G): N 108.840 108.840 105.719 3.121 RESID 108 (G): CA 45.735 45.735 44.535 1.200 RESID 108 (G): H 7.905 7.905 7.460 0.445 RESID 109 (R): N 121.140 121.140 119.297 1.843 RESID 109 (R): HA 4.126 4.126 4.328 -0.202 RESID 109 (R): CA 55.361 55.361 54.312 1.049 RESID 109 (R): H 7.642 7.642 7.353 0.289 RESID 110 (F): N 119.534 119.534 120.081 -0.547 RESID 110 (F): HA 4.950 4.950 5.026 -0.076 RESID 110 (F): CA 55.415 55.415 56.311 -0.896 RESID 110 (F): H 7.644 7.644 8.207 -0.563 RESID 111 (H): N 116.408 116.408 120.957 -4.549 RESID 111 (H): HA 4.757 4.757 4.747 0.010 RESID 111 (H): CB 32.022 32.022 33.469 -1.447 RESID 111 (H): H 6.789 6.789 8.303 -1.514 RESID 112 (K): N 119.836 119.836 123.228 -3.392 RESID 112 (K): HA 4.059 4.059 3.942 0.117 RESID 112 (K): H 8.267 8.267 8.734 -0.467 RESID 113 (N): N 118.047 118.047 117.456 0.591 RESID 113 (N): HA 4.737 4.737 4.522 0.215 RESID 113 (N): CB 38.295 38.295 38.314 -0.019 RESID 113 (N): H 8.831 8.831 8.412 0.419 RESID 114 (M): N 119.081 119.081 118.502 0.579 RESID 114 (M): HA 4.379 4.379 4.182 0.197 RESID 114 (M): CA 58.194 58.194 59.998 -1.804 RESID 114 (M): H 8.520 8.520 7.717 0.803 RESID 115 (I): N 125.193 125.193 119.603 5.590 RESID 115 (I): HA 3.651 3.651 3.614 0.037 RESID 115 (I): CA 66.869 66.869 65.329 1.540 RESID 115 (I): CB 39.162 39.162 37.425 1.737 RESID 115 (I): H 7.737 7.737 7.518 0.219 RESID 116 (K): N 118.190 118.190 120.428 -2.238 RESID 116 (K): HA 4.150 4.150 3.951 0.199 RESID 116 (K): CA 59.379 59.379 60.096 -0.717 RESID 116 (K): CB 32.097 32.097 32.319 -0.223 RESID 116 (K): H 8.393 8.393 8.058 0.335 RESID 117 (S): N 117.471 117.471 115.806 1.665 RESID 117 (S): HA 4.096 4.096 4.361 -0.265 RESID 117 (S): CA 63.167 63.167 61.528 1.639 RESID 117 (S): CB 63.135 63.135 62.880 0.255 RESID 117 (S): H 8.138 8.138 8.589 -0.451 RESID 118 (F): N 121.885 121.885 121.977 -0.092 RESID 118 (F): HA 4.408 4.408 4.291 0.117 RESID 118 (F): CA 61.176 61.176 61.124 0.052 RESID 118 (F): CB 38.889 38.889 38.717 0.172 RESID 118 (F): H 8.168 8.168 8.365 -0.197 RESID 119 (Y): N 118.356 118.356 120.276 -1.920 RESID 119 (Y): HA 3.935 3.935 4.074 -0.139 RESID 119 (Y): CA 62.261 62.261 62.733 -0.472 RESID 119 (Y): CB 38.498 38.498 38.527 -0.029 RESID 119 (Y): H 8.693 8.693 8.713 -0.020 RESID 120 (T): N 117.468 117.468 116.426 1.042 RESID 120 (T): HA 3.705 3.705 3.964 -0.259 RESID 120 (T): CA 67.393 67.393 67.623 -0.230 RESID 120 (T): CB 68.041 68.041 68.454 -0.413 RESID 120 (T): H 9.582 9.582 8.490 1.092 RESID 121 (A): N 124.210 124.210 124.328 -0.118 RESID 121 (A): HA 3.940 3.940 3.956 -0.016 RESID 121 (A): CA 56.508 56.508 55.470 1.038 RESID 121 (A): CB 17.325 17.325 17.927 -0.602 RESID 121 (A): H 8.444 8.444 8.071 0.373 RESID 122 (S): N 111.334 111.334 114.836 -3.502 RESID 122 (S): HA 4.009 4.009 4.050 -0.041 RESID 122 (S): CA 62.531 62.531 61.686 0.845 RESID 122 (S): CB 63.051 63.051 62.931 0.120 RESID 122 (S): H 7.724 7.724 7.837 -0.113 RESID 123 (L): N 122.307 122.307 123.367 -1.060 RESID 123 (L): HA 4.092 4.092 3.973 0.119 RESID 123 (L): CA 57.100 57.100 57.870 -0.770 RESID 123 (L): CB 41.615 41.615 41.830 -0.215 RESID 123 (L): H 7.507 7.507 7.616 -0.109 RESID 124 (L): N 117.851 117.851 120.186 -2.335 RESID 124 (L): HA 3.935 3.935 3.941 -0.006 RESID 124 (L): CA 56.967 56.967 58.336 -1.369 RESID 124 (L): CB 41.832 41.832 41.833 -0.001 RESID 124 (L): H 8.457 8.457 7.817 0.640 RESID 125 (I): N 118.695 118.695 119.490 -0.795 RESID 125 (I): HA 3.718 3.718 3.489 0.229 RESID 125 (I): CA 65.097 65.097 64.139 0.958 RESID 125 (I): CB 36.775 36.775 36.234 0.541 RESID 125 (I): H 7.766 7.766 7.818 -0.052 RESID 126 (D): N 117.428 117.428 120.245 -2.817 RESID 126 (D): HA 4.128 4.128 4.398 -0.270 RESID 126 (D): CA 57.998 57.998 57.254 0.744 RESID 126 (D): CB 39.372 39.372 39.945 -0.573 RESID 126 (D): H 7.288 7.288 7.758 -0.470 RESID 127 (V): N 120.003 120.003 117.338 2.665 RESID 127 (V): HA 2.992 2.992 3.937 -0.945 RESID 127 (V): CA 65.615 65.615 65.596 0.019 RESID 127 (V): CB 30.498 30.498 31.738 -1.240 RESID 127 (V): H 7.366 7.366 7.429 -0.063 RESID 128 (I): N 117.743 117.743 117.197 0.546 RESID 128 (I): HA 3.956 3.956 4.139 -0.183 RESID 128 (I): CA 64.219 64.219 63.689 0.530 RESID 128 (I): CB 37.930 37.930 38.152 -0.222 RESID 128 (I): H 7.727 7.727 7.566 0.161 RESID 129 (T): N 114.535 114.535 115.590 -1.055 RESID 129 (T): HA 4.638 4.638 4.163 0.475 RESID 129 (T): CA 64.808 64.808 66.146 -1.338 RESID 129 (T): CB 69.759 69.759 68.676 1.083 RESID 129 (T): H 7.873 7.873 8.300 -0.427 RESID 130 (V): N 118.351 118.351 119.252 -0.901 RESID 130 (V): HA 4.014 4.014 3.851 0.163 RESID 130 (V): CA 64.220 64.220 65.107 -0.887 RESID 130 (V): CB 31.307 31.307 30.930 0.377 RESID 130 (V): H 8.381 8.381 7.866 0.515 RESID 131 (F): N 117.227 117.227 120.457 -3.230 RESID 131 (F): HA 4.567 4.567 4.371 0.196 RESID 131 (F): CA 57.840 57.840 60.014 -2.174 RESID 131 (F): CB 39.029 39.029 39.211 -0.182 RESID 131 (F): H 7.638 7.638 8.002 -0.364 RESID 132 (G): N 106.811 106.811 105.782 1.029 RESID 132 (G): CA 43.921 43.921 45.100 -1.179 RESID 132 (G): H 7.433 7.433 8.253 -0.820 RESID 133 (E): N 119.340 119.340 120.542 -1.202 RESID 133 (E): HA 4.082 4.082 4.581 -0.499 RESID 133 (E): CA 56.504 56.504 55.457 1.047 RESID 133 (E): CB 30.184 30.184 31.066 -0.882 RESID 133 (E): H 8.278 8.278 8.327 -0.049 RESID 134 (L): N 122.134 122.134 124.665 -2.531 RESID 134 (L): HA 4.405 4.405 4.665 -0.260 RESID 134 (L): CA 54.169 54.169 53.959 0.210 RESID 134 (L): CB 43.997 43.997 44.391 -0.394 RESID 134 (L): H 8.410 8.410 8.430 -0.020 RESID 135 (T): N 112.032 112.032 116.014 -3.982 RESID 135 (T): HA 4.220 4.220 4.483 -0.263 RESID 135 (T): CA 60.449 60.449 59.699 0.750 RESID 135 (T): CB 70.386 70.386 70.352 0.034 RESID 135 (T): H 8.192 8.192 8.045 0.147 RESID 136 (D): N 121.429 121.429 124.317 -2.888 RESID 136 (D): HA 4.191 4.191 4.354 -0.163 RESID 136 (D): CA 57.415 57.415 57.618 -0.203 RESID 136 (D): CB 40.518 40.518 40.917 -0.399 RESID 136 (D): H 8.793 8.793 8.739 0.054 RESID 137 (E): N 117.727 117.727 119.713 -1.986 RESID 137 (E): HA 3.670 3.670 3.871 -0.201 RESID 137 (E): CA 59.503 59.503 59.811 -0.308 RESID 137 (E): CB 29.175 29.175 29.063 0.112 RESID 137 (E): H 8.427 8.427 7.743 0.684 RESID 138 (N): N 118.528 118.528 116.687 1.841 RESID 138 (N): HA 4.488 4.488 4.267 0.221 RESID 138 (N): CA 55.536 55.536 55.931 -0.395 RESID 138 (N): CB 37.903 37.903 37.536 0.367 RESID 138 (N): H 7.504 7.504 8.107 -0.603 RESID 139 (V): N 122.269 122.269 121.093 1.176 RESID 139 (V): HA 3.383 3.383 3.581 -0.198 RESID 139 (V): CA 67.168 67.168 66.852 0.316 RESID 139 (V): CB 31.765 31.765 31.473 0.292 RESID 139 (V): H 8.249 8.249 8.101 0.148 RESID 140 (K): HA 3.947 3.947 4.021 -0.074 RESID 140 (K): CA 59.691 59.691 60.129 -0.438 RESID 140 (K): CB 32.044 32.044 32.355 -0.311 RESID 140 (K): H 7.994 7.994 8.582 -0.588 RESID 141 (H): N 117.389 117.389 118.218 -0.829 RESID 141 (H): HA 4.296 4.296 4.233 0.063 RESID 141 (H): CA 57.657 57.657 59.108 -1.451 RESID 141 (H): CB 28.500 28.500 29.101 -0.601 RESID 141 (H): H 8.491 8.491 8.539 -0.048 RESID 142 (R): HA 3.728 3.728 3.801 -0.073 RESID 142 (R): CA 61.356 61.356 60.126 1.230 RESID 142 (R): H 8.529 8.529 8.406 0.122 RESID 143 (K): N 117.710 117.710 118.708 -0.998 RESID 143 (K): HA 4.050 4.050 3.632 0.418 RESID 143 (K): CA 59.368 59.368 59.474 -0.106 RESID 143 (K): CB 32.794 32.794 32.310 0.484 RESID 143 (K): H 7.664 7.664 7.683 -0.019 RESID 144 (Y): HA 4.275 4.275 4.275 -0.000 RESID 144 (Y): CA 62.445 62.445 61.690 0.756 RESID 144 (Y): CB 39.542 39.542 38.488 1.054 RESID 144 (Y): H 8.269 8.269 8.762 -0.493 RESID 145 (A): N 118.744 118.744 121.067 -2.323 RESID 145 (A): HA 3.667 3.667 4.190 -0.523 RESID 145 (A): CA 54.777 54.777 55.140 -0.363 RESID 145 (A): CB 18.761 18.761 18.023 0.738 RESID 145 (A): H 8.825 8.825 8.662 0.163 RESID 146 (R): N 116.092 116.092 118.771 -2.679 RESID 146 (R): HA 3.865 3.865 3.976 -0.111 RESID 146 (R): CA 59.666 59.666 59.900 -0.234 RESID 146 (R): CB 30.400 30.400 29.748 0.652 RESID 146 (R): H 8.024 8.024 7.811 0.213 RESID 147 (W): N 119.666 119.666 119.457 0.209 RESID 147 (W): HA 4.224 4.224 4.581 -0.357 RESID 147 (W): CA 60.996 60.996 59.470 1.526 RESID 147 (W): CB 28.593 28.593 28.879 -0.286 RESID 147 (W): H 8.014 8.014 7.862 0.152 RESID 148 (K): N 118.775 118.775 120.509 -1.734 RESID 148 (K): HA 3.212 3.212 3.838 -0.626 RESID 148 (K): CA 58.399 58.399 59.553 -1.154 RESID 148 (K): CB 30.846 30.846 31.791 -0.945 RESID 148 (K): H 8.619 8.619 8.478 0.141 RESID 149 (A): HA 3.889 3.889 4.131 -0.242 RESID 149 (A): CA 55.906 55.906 55.598 0.308 RESID 149 (A): CB 18.443 18.443 18.345 0.098 RESID 149 (A): H 7.813 7.813 8.563 -0.750 RESID 150 (T): N 112.174 112.174 116.538 -4.364 RESID 150 (T): HA 3.721 3.721 4.039 -0.318 RESID 150 (T): CA 66.282 66.282 67.748 -1.466 RESID 150 (T): CB 68.853 68.853 68.992 -0.139 RESID 150 (T): H 7.232 7.232 7.744 -0.512 RESID 151 (Y): N 123.353 123.353 123.109 0.244 RESID 151 (Y): HA 4.005 4.005 4.105 -0.100 RESID 151 (Y): CA 60.334 60.334 62.357 -2.023 RESID 151 (Y): CB 38.246 38.246 38.353 -0.108 RESID 151 (Y): H 8.513 8.513 8.695 -0.182 RESID 152 (I): N 119.933 119.933 119.043 0.890 RESID 152 (I): HA 2.789 2.789 3.382 -0.593 RESID 152 (I): CA 65.885 65.885 65.883 0.002 RESID 152 (I): CB 38.194 38.194 37.617 0.577 RESID 152 (I): H 8.860 8.860 8.402 0.458 RESID 153 (H): N 117.221 117.221 119.273 -2.052 RESID 153 (H): HA 3.957 3.957 4.129 -0.172 RESID 153 (H): CA 60.290 60.290 59.276 1.014 RESID 153 (H): CB 30.363 30.363 29.391 0.972 RESID 153 (H): H 7.757 7.757 8.080 -0.323 RESID 154 (N): N 117.429 117.429 117.412 0.017 RESID 154 (N): HA 4.124 4.124 4.243 -0.119 RESID 154 (N): CA 55.977 55.977 56.229 -0.252 RESID 154 (N): CB 37.579 37.579 38.490 -0.911 RESID 154 (N): H 8.355 8.355 8.135 0.220 RESID 155 (C): N 118.306 118.306 119.038 -0.732 RESID 155 (C): HA 3.881 3.881 3.865 0.016 RESID 155 (C): CA 64.039 64.039 63.924 0.115 RESID 155 (C): CB 26.124 26.124 26.293 -0.169 RESID 155 (C): H 8.020 8.020 7.960 0.060 RESID 156 (L): N 118.448 118.448 120.148 -1.700 RESID 156 (L): HA 3.944 3.944 3.838 0.106 RESID 156 (L): CA 57.844 57.844 57.691 0.153 RESID 156 (L): CB 40.196 40.196 41.643 -1.447 RESID 156 (L): H 8.139 8.139 8.366 -0.227 RESID 157 (K): N 120.180 120.180 119.791 0.389 RESID 157 (K): HA 3.896 3.896 3.944 -0.048 RESID 157 (K): CA 58.474 58.474 59.067 -0.593 RESID 157 (K): CB 31.852 31.852 32.247 -0.395 RESID 157 (K): H 7.912 7.912 7.771 0.141 RESID 158 (N): N 115.220 115.220 115.436 -0.216 RESID 158 (N): HA 4.730 4.730 4.658 0.072 RESID 158 (N): CB 39.411 39.411 38.721 0.690 RESID 158 (N): H 7.422 7.422 8.049 -0.627 RESID 159 (G): N 108.815 108.815 105.551 3.264 RESID 159 (G): CA 46.296 46.296 45.012 1.284 RESID 159 (G): H 7.752 7.752 7.311 0.441 RESID 160 (E): N 119.601 119.601 120.754 -1.153 RESID 160 (E): HA 4.421 4.421 4.521 -0.100 RESID 160 (E): CA 54.102 54.102 55.164 -1.062 RESID 160 (E): CB 31.969 31.969 30.814 1.155 RESID 160 (E): H 8.174 8.174 8.107 0.067 RESID 161 (T): N 120.600 120.600 115.953 4.647 RESID 161 (T): HA 4.341 4.341 4.319 0.022 RESID 161 (T): CB 69.624 69.624 68.269 1.355 RESID 161 (T): H 8.714 8.714 8.166 0.548 RESID 162 (P): HA 4.277 4.277 4.270 0.007 RESID 162 (P): CA 61.790 61.790 62.839 -1.049 RESID 162 (P): CB 31.178 31.178 31.953 -0.776 N HA C CA CB H RESID 3 (A): -1.081 -0.341 ----- -0.003 -1.730 0.055 RESID 4 (L): 0.780 -0.296 ----- -0.883 -0.028 -0.593 RESID 5 (A): 4.098 -0.250 ----- 0.141 -0.708 0.505 RESID 6 (P): ----- -0.097 ----- -0.498 -0.187 ----- RESID 7 (L): 1.192 -0.234 ----- 0.576 -1.840 0.220 RESID 8 (P): ----- 0.190 ----- ----- ----- ----- RESID 9 (P): ----- -0.096 ----- -0.502 -0.460 ----- RESID 10 (L): 0.335 -0.656 ----- -1.231 1.083 -0.125 RESID 11 (P): ----- -0.080 ----- -0.424 0.358 ----- RESID 12 (A): 2.458 -0.082 ----- 0.649 -1.147 0.598 RESID 13 (Q): -1.759 -0.057 ----- 0.427 0.166 0.944 RESID 14 (F): -2.535 0.265 ----- -2.647 0.250 0.001 RESID 15 (K): -0.375 -0.116 ----- 0.403 0.447 -0.252 RESID 16 (S): -4.345 0.072 ----- -0.617 -0.834 0.796 RESID 17 (I): -3.086 1.027 ----- 0.613 1.208 0.144 RESID 18 (Q): -0.552 -0.000 ----- -0.028 0.483 0.055 RESID 19 (H): 2.373 0.112 ----- -0.450 0.923 1.039 RESID 20 (H): 4.738 -0.370 ----- 1.700 0.091 0.339 RESID 21 (L): 1.411 -0.107 ----- -1.089 0.285 -0.152 RESID 22 (R): 1.753 0.186 ----- -0.361 -0.255 0.145 RESID 23 (T): 0.331 -0.087 ----- 0.514 -0.134 -0.063 RESID 24 (A): 1.012 -0.308 ----- 1.650 0.736 0.312 RESID 25 (Q): -2.034 0.385 ----- -1.017 -0.218 -0.368 RESID 26 (E): -0.338 0.070 ----- -0.686 0.111 0.587 RESID 27 (H): -4.035 0.025 ----- -0.186 -0.818 -0.141 RESID 28 (D): 4.598 -0.076 ----- 2.260 -0.630 -0.650 RESID 29 (K): -3.810 0.224 ----- -1.468 -0.156 0.397 RESID 30 (R): 0.131 0.052 ----- -0.272 1.216 0.230 RESID 31 (D): -4.087 -0.141 ----- 0.261 -2.619 0.432 RESID 32 (P): ----- -0.208 ----- -0.746 -0.102 ----- RESID 33 (V): -2.375 -0.196 ----- 0.023 0.249 -0.300 RESID 34 (V): 0.417 -0.087 ----- 0.148 1.820 -1.938 RESID 35 (A): -1.089 -0.098 ----- 0.651 0.933 0.483 RESID 36 (Y): -2.630 -0.116 ----- -0.676 -0.217 0.212 RESID 37 (Y): -0.497 -0.043 ----- 1.417 -0.537 0.250 RESID 38 (C): -2.846 0.384 ----- 0.558 0.225 -0.168 RESID 39 (R): -3.534 -0.223 ----- 0.574 ----- -1.474 RESID 40 (L): 2.698 -0.038 ----- 0.515 0.863 0.625 RESID 41 (Y): -1.736 -0.209 ----- -0.445 0.786 0.607 RESID 42 (A): 2.180 -0.352 ----- 0.199 -0.019 0.050 RESID 43 (M): -0.941 -0.179 ----- -1.385 ----- 0.062 RESID 44 (Q): -1.050 -0.081 ----- 0.092 -0.075 0.128 RESID 45 (T): -0.654 -0.215 ----- -0.203 -0.321 -0.092 RESID 46 (G): 1.307 ----- ----- 0.360 ----- 0.350 RESID 47 (M): -3.454 -0.137 ----- -0.044 -0.277 0.107 RESID 48 (K): -2.627 0.047 ----- -0.760 0.255 -0.642 RESID 49 (I): 2.382 -0.033 ----- 0.991 1.927 0.140 RESID 50 (D): -2.808 -0.344 ----- 1.456 -1.406 -0.236 RESID 51 (S): 3.237 -0.030 ----- -1.734 -1.184 0.399 RESID 52 (K): 1.591 -0.196 ----- ----- 2.017 0.787 RESID 53 (T): 5.104 -0.548 ----- 4.024 -2.757 1.409 RESID 54 (P): ----- -0.032 ----- 1.314 0.015 ----- RESID 55 (E): -1.062 -0.229 ----- 1.064 -0.802 1.694 RESID 56 (C): -0.642 -0.325 ----- 1.817 -0.548 -1.121 RESID 57 (R): -1.230 0.038 ----- -0.473 ----- -0.767 RESID 58 (K): 1.188 0.020 ----- -0.022 -0.025 0.778 RESID 59 (F): -1.362 -0.439 ----- 1.362 0.353 0.191 RESID 60 (L): -2.181 -0.033 ----- -0.047 -0.742 -0.381 RESID 61 (S): -0.448 0.109 ----- -0.524 -0.465 -0.499 RESID 62 (K): -1.992 0.077 ----- -1.214 -1.106 -0.627 RESID 63 (L): 2.396 0.009 ----- -0.245 -0.411 0.189 RESID 64 (M): 2.353 0.113 ----- 0.638 0.041 0.266 RESID 65 (D): -0.550 0.019 ----- 0.034 -0.219 -0.032 RESID 66 (Q): 0.196 0.097 ----- ----- -0.551 0.081 RESID 67 (L): -0.184 -0.040 ----- 0.831 ----- 0.638 RESID 68 (E): -1.237 0.037 ----- 0.211 0.394 0.702 RESID 69 (A): -0.138 0.066 ----- -0.256 0.031 -0.166 RESID 70 (L): 1.285 0.146 ----- -0.153 0.947 0.722 RESID 71 (K): ----- -0.227 ----- ----- -0.231 0.643 RESID 72 (K): -1.773 0.013 ----- 0.408 ----- -0.432 RESID 73 (Q): 0.657 0.022 ----- -0.309 0.372 -0.125 RESID 74 (L): 0.855 0.327 ----- -1.284 -0.106 0.176 RESID 75 (G): -0.195 ----- ----- 0.635 ----- -1.058 RESID 76 (D): -4.935 -0.129 ----- 0.358 0.492 0.135 RESID 77 (N): 0.814 -0.406 ----- 2.005 -1.994 -0.069 RESID 78 (E): 4.720 0.220 ----- -1.107 -0.294 0.348 RESID 79 (A): -5.877 -0.271 ----- -2.029 1.024 -0.069 RESID 80 (I): -2.125 0.378 ----- -4.412 -0.012 -0.349 RESID 81 (T): -1.817 -0.096 ----- -0.369 -0.522 -0.258 RESID 82 (Q): -2.126 0.423 ----- ----- 0.059 -0.299 RESID 83 (E): -0.301 -0.322 ----- 1.274 -0.076 0.104 RESID 84 (I): -0.063 0.065 ----- -0.564 0.928 0.350 RESID 85 (V): 2.528 0.067 ----- -0.905 -0.118 -0.764 RESID 86 (G): 2.985 ----- ----- 1.948 ----- 0.227 RESID 87 (C): 0.558 -0.761 ----- 0.087 -1.071 -0.294 RESID 88 (A): -2.506 0.222 ----- -0.112 -0.176 -1.017 RESID 89 (H): -1.142 -0.082 ----- -0.645 0.459 0.214 RESID 90 (L): 0.994 0.077 ----- -0.287 -0.052 0.304 RESID 91 (E): -0.019 0.065 ----- 0.181 0.484 0.960 RESID 92 (N): -1.218 0.010 ----- -0.047 -0.152 0.314 RESID 93 (Y): 0.564 0.396 ----- -2.183 0.513 -0.087 RESID 94 (A): -1.059 -0.265 ----- 0.120 -0.611 0.529 RESID 95 (L): ----- 0.048 ----- ----- -0.003 0.202 RESID 96 (K): 0.230 -0.018 ----- 0.058 -0.183 -0.010 RESID 97 (M): 0.586 -0.058 ----- -0.486 0.030 -0.012 RESID 98 (F): -1.022 -0.536 ----- -0.009 0.767 -0.440 RESID 99 (L): -1.197 0.010 ----- -0.387 -0.291 0.373 RESID 100 (Y): -0.844 0.255 ----- -1.674 -0.786 -0.355 RESID 101 (A): 2.669 -0.887 ----- -0.005 -1.877 -0.655 RESID 102 (D): -1.877 0.091 ----- -0.371 2.249 0.531 RESID 103 (N): -1.539 -0.107 ----- 0.580 0.243 -0.514 RESID 104 (E): -1.376 -0.237 ----- -0.020 ----- -0.127 RESID 105 (D): -0.240 -0.493 ----- 0.538 2.830 0.174 RESID 106 (R): -2.798 -0.294 ----- 0.851 -0.025 0.601 RESID 107 (A): -0.576 0.031 ----- -1.133 -0.426 -0.279 RESID 108 (G): 3.121 ----- ----- 1.200 ----- 0.445 RESID 109 (R): 1.843 -0.202 ----- 1.049 ----- 0.289 RESID 110 (F): -0.547 -0.076 ----- -0.896 ----- -0.563 RESID 111 (H): -4.549 0.010 ----- ----- -1.447 -1.514 RESID 112 (K): -3.392 0.117 ----- ----- ----- -0.467 RESID 113 (N): 0.591 0.215 ----- ----- -0.019 0.419 RESID 114 (M): 0.579 0.197 ----- -1.804 ----- 0.803 RESID 115 (I): 5.590 0.037 ----- 1.540 1.737 0.219 RESID 116 (K): -2.238 0.199 ----- -0.717 -0.223 0.335 RESID 117 (S): 1.665 -0.265 ----- 1.639 0.255 -0.451 RESID 118 (F): -0.092 0.117 ----- 0.052 0.172 -0.197 RESID 119 (Y): -1.920 -0.139 ----- -0.472 -0.029 -0.020 RESID 120 (T): 1.042 -0.259 ----- -0.230 -0.413 1.092 RESID 121 (A): -0.118 -0.016 ----- 1.038 -0.602 0.373 RESID 122 (S): -3.502 -0.041 ----- 0.845 0.120 -0.113 RESID 123 (L): -1.060 0.119 ----- -0.770 -0.215 -0.109 RESID 124 (L): -2.335 -0.006 ----- -1.369 -0.001 0.640 RESID 125 (I): -0.795 0.229 ----- 0.958 0.541 -0.052 RESID 126 (D): -2.817 -0.270 ----- 0.744 -0.573 -0.470 RESID 127 (V): 2.665 -0.945 ----- 0.019 -1.240 -0.063 RESID 128 (I): 0.546 -0.183 ----- 0.530 -0.222 0.161 RESID 129 (T): -1.055 0.475 ----- -1.338 1.083 -0.427 RESID 130 (V): -0.901 0.163 ----- -0.887 0.377 0.515 RESID 131 (F): -3.230 0.196 ----- -2.174 -0.182 -0.364 RESID 132 (G): 1.029 ----- ----- -1.179 ----- -0.820 RESID 133 (E): -1.202 -0.499 ----- 1.047 -0.882 -0.049 RESID 134 (L): -2.531 -0.260 ----- 0.210 -0.394 -0.020 RESID 135 (T): -3.982 -0.263 ----- 0.750 0.034 0.147 RESID 136 (D): -2.888 -0.163 ----- -0.203 -0.399 0.054 RESID 137 (E): -1.986 -0.201 ----- -0.308 0.112 0.684 RESID 138 (N): 1.841 0.221 ----- -0.395 0.367 -0.603 RESID 139 (V): 1.176 -0.198 ----- 0.316 0.292 0.148 RESID 140 (K): ----- -0.074 ----- -0.438 -0.311 -0.588 RESID 141 (H): -0.829 0.063 ----- -1.451 -0.601 -0.048 RESID 142 (R): ----- -0.073 ----- 1.230 ----- 0.122 RESID 143 (K): -0.998 0.418 ----- -0.106 0.484 -0.019 RESID 144 (Y): ----- -0.000 ----- 0.756 1.054 -0.493 RESID 145 (A): -2.323 -0.523 ----- -0.363 0.738 0.163 RESID 146 (R): -2.679 -0.111 ----- -0.234 0.652 0.213 RESID 147 (W): 0.209 -0.357 ----- 1.526 -0.286 0.152 RESID 148 (K): -1.734 -0.626 ----- -1.154 -0.945 0.141 RESID 149 (A): ----- -0.242 ----- 0.308 0.098 -0.750 RESID 150 (T): -4.364 -0.318 ----- -1.466 -0.139 -0.512 RESID 151 (Y): 0.244 -0.100 ----- -2.023 -0.108 -0.182 RESID 152 (I): 0.890 -0.593 ----- 0.002 0.577 0.458 RESID 153 (H): -2.052 -0.172 ----- 1.014 0.972 -0.323 RESID 154 (N): 0.017 -0.119 ----- -0.252 -0.911 0.220 RESID 155 (C): -0.732 0.016 ----- 0.115 -0.169 0.060 RESID 156 (L): -1.700 0.106 ----- 0.153 -1.447 -0.227 RESID 157 (K): 0.389 -0.048 ----- -0.593 -0.395 0.141 RESID 158 (N): -0.216 0.072 ----- ----- 0.690 -0.627 RESID 159 (G): 3.264 ----- ----- 1.284 ----- 0.441 RESID 160 (E): -1.153 -0.100 ----- -1.062 1.155 0.067 RESID 161 (T): 4.647 0.022 ----- ----- 1.355 0.548 RESID 162 (P): ----- 0.007 ----- -1.049 -0.776 ----- DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 148 Average Difference: 0.396 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 167 Average Difference: 0.062 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 150 Average Difference: 0.050 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 143 Average Difference: 0.042 +/- 0.870 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 154 Average Difference: -0.029 +/- 0.527 ppm